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 1nfr_1_D DATA FIRST_RESID 2 DATA SEQUENCE SGRLTGKVAL VSGGARGXGA SHVRAXVAEG AKVVFGDILD EEGKAXAAEL DATA SEQUENCE ADAARYVHLD VTQPAQWKAA VDTAVTAFGG LHVLVNNAGI LNIGTIEDYA DATA SEQUENCE LTEWQRILDV NLTGVFLGIR AVVKPXKEAG RGSIINISSI EGLAGTVACH DATA SEQUENCE GYTATKFAVR GLTKSTALEL GPSGIRVNSI HPGLVKTPXT DWVPEDIFQT DATA SEQUENCE ALGRAAEPVE VSNLVVYLAS DESSYSTGAE FVVDGGTVAG LAHN 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 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 G N 2.428 111.221 108.800 -0.012 0.000 2.246 3 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.273 3 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.273 3 G C 0.475 175.363 174.900 -0.021 0.000 1.055 3 G CA 0.649 45.739 45.100 -0.018 0.000 0.851 3 G HN 0.508 nan 8.290 nan 0.000 0.500 4 R N -0.922 119.567 120.500 -0.017 0.000 2.235 4 R HA 0.216 4.556 4.340 -0.000 0.000 0.213 4 R C 1.763 178.042 176.300 -0.035 0.000 1.059 4 R CA 0.982 57.072 56.100 -0.018 0.000 0.997 4 R CB 0.013 30.311 30.300 -0.004 0.000 0.884 4 R HN 0.531 nan 8.270 nan 0.000 0.462 5 L N 0.047 121.245 121.223 -0.041 0.000 3.229 5 L HA 0.194 4.534 4.340 -0.000 0.000 0.286 5 L C -0.188 176.646 176.870 -0.059 0.000 1.239 5 L CA -0.319 54.488 54.840 -0.054 0.000 1.035 5 L CB 1.066 43.094 42.059 -0.051 0.000 1.408 5 L HN -0.078 nan 8.230 nan 0.000 0.593 6 T N 1.108 115.631 114.554 -0.052 0.000 2.866 6 T HA 0.221 4.571 4.350 -0.000 0.000 0.293 6 T C 1.278 175.941 174.700 -0.062 0.000 1.005 6 T CA 1.437 63.507 62.100 -0.050 0.000 1.162 6 T CB 0.766 69.612 68.868 -0.037 0.000 0.968 6 T HN 0.668 nan 8.240 nan 0.000 0.530 7 G N 3.250 112.015 108.800 -0.058 0.000 2.234 7 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.235 7 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.235 7 G C 0.120 174.970 174.900 -0.084 0.000 0.997 7 G CA -0.202 44.861 45.100 -0.062 0.000 0.623 7 G HN 0.651 nan 8.290 nan 0.000 0.514 8 K N 0.396 120.747 120.400 -0.082 0.000 2.118 8 K HA 0.624 4.944 4.320 -0.000 0.000 0.267 8 K C -0.263 176.406 176.600 0.115 0.000 0.991 8 K CA -0.576 55.707 56.287 -0.007 0.000 0.916 8 K CB 2.553 35.025 32.500 -0.047 0.000 1.041 8 K HN 0.045 nan 8.250 nan 0.000 0.455 9 V N 1.801 121.921 119.914 0.343 0.000 2.459 9 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 9 V C -0.378 175.762 176.094 0.078 0.000 1.029 9 V CA -0.754 61.608 62.300 0.104 0.000 0.874 9 V CB 1.368 33.252 31.823 0.102 0.000 0.985 9 V HN 0.923 nan 8.190 nan 0.000 0.438 10 A N 4.604 127.444 122.820 0.034 0.000 2.401 10 A HA 0.925 5.245 4.320 -0.000 0.000 0.310 10 A C -1.392 176.247 177.584 0.092 0.000 1.075 10 A CA -0.619 51.450 52.037 0.053 0.000 0.746 10 A CB 1.695 20.714 19.000 0.032 0.000 1.277 10 A HN 0.819 nan 8.150 nan 0.000 0.425 11 L N 2.422 123.709 121.223 0.108 0.000 2.325 11 L HA 0.721 5.061 4.340 -0.000 0.000 0.281 11 L C -1.258 175.709 176.870 0.163 0.000 1.004 11 L CA -0.323 54.606 54.840 0.148 0.000 0.823 11 L CB 1.635 43.794 42.059 0.166 0.000 1.236 11 L HN 0.401 nan 8.230 nan 0.000 0.415 12 V N 4.150 124.173 119.914 0.181 0.000 2.487 12 V HA 0.589 4.709 4.120 -0.000 0.000 0.298 12 V C 0.028 176.219 176.094 0.162 0.000 1.028 12 V CA -0.433 61.978 62.300 0.185 0.000 0.860 12 V CB 1.847 33.787 31.823 0.194 0.000 0.991 12 V HN 0.916 nan 8.190 nan 0.000 0.427 13 S N 2.879 118.665 115.700 0.143 0.000 2.585 13 S HA 0.632 5.102 4.470 -0.000 0.000 0.277 13 S C 0.963 175.613 174.600 0.082 0.000 1.241 13 S CA 0.202 58.428 58.200 0.044 0.000 1.041 13 S CB 1.390 64.631 63.200 0.067 0.000 0.987 13 S HN 2.254 nan 8.310 nan 0.000 0.512 14 G N 1.399 110.224 108.800 0.042 0.000 2.273 14 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.280 14 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.280 14 G C 0.655 175.626 174.900 0.118 0.000 1.047 14 G CA 0.005 45.149 45.100 0.073 0.000 0.869 14 G HN 1.552 nan 8.290 nan 0.000 0.502 15 G N -0.941 107.982 108.800 0.205 0.000 3.233 15 G HA2 0.486 4.446 3.960 -0.000 0.000 0.227 15 G HA3 0.486 4.446 3.960 -0.000 0.000 0.227 15 G C 1.398 176.458 174.900 0.267 0.000 1.175 15 G CA 1.198 46.439 45.100 0.235 0.000 0.781 15 G HN 1.356 nan 8.290 nan 0.000 0.542 16 A N 0.499 123.469 122.820 0.250 0.000 2.167 16 A HA 0.428 4.748 4.320 -0.000 0.000 0.214 16 A C 1.421 179.041 177.584 0.059 0.000 1.151 16 A CA 0.888 53.029 52.037 0.172 0.000 0.735 16 A CB -0.061 19.006 19.000 0.111 0.000 0.802 16 A HN 0.588 nan 8.150 nan 0.000 0.467 17 R N -4.420 116.101 120.500 0.035 0.000 2.835 17 R HA 0.498 4.838 4.340 -0.000 0.000 0.271 17 R C 0.414 176.699 176.300 -0.026 0.000 1.013 17 R CA -0.402 55.697 56.100 -0.003 0.000 0.876 17 R CB -0.480 29.824 30.300 0.007 0.000 1.348 17 R HN 1.267 nan 8.270 nan 0.000 0.453 21 A N 1.074 123.817 122.820 -0.127 0.000 1.898 21 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 21 A C 2.527 180.019 177.584 -0.153 0.000 1.181 21 A CA 2.739 54.696 52.037 -0.133 0.000 0.620 21 A CB -0.811 18.134 19.000 -0.092 0.000 0.819 21 A HN 0.936 nan 8.150 nan 0.000 0.442 22 S N -0.944 114.649 115.700 -0.179 0.000 2.359 22 S HA -0.249 4.221 4.470 -0.000 0.000 0.224 22 S C 2.075 176.652 174.600 -0.038 0.000 1.035 22 S CA 1.815 59.938 58.200 -0.128 0.000 1.018 22 S CB -0.599 62.508 63.200 -0.154 0.000 0.876 22 S HN 0.710 nan 8.310 nan 0.000 0.448 23 H N 0.716 119.763 119.070 -0.038 0.000 2.352 23 H HA -0.009 4.547 4.556 -0.000 0.000 0.299 23 H C 2.375 177.663 175.328 -0.066 0.000 1.097 23 H CA 1.515 57.541 56.048 -0.036 0.000 1.311 23 H CB -1.179 28.575 29.762 -0.014 0.000 1.377 23 H HN 0.293 nan 8.280 nan 0.000 0.504 24 V N 1.324 121.241 119.914 0.005 0.000 2.255 24 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 24 V C 2.619 178.634 176.094 -0.132 0.000 1.051 24 V CA 2.063 64.285 62.300 -0.130 0.000 1.018 24 V CB -0.439 31.142 31.823 -0.403 0.000 0.641 24 V HN 0.335 nan 8.190 nan 0.000 0.445 25 R N 0.097 120.518 120.500 -0.132 0.000 2.083 25 R HA -0.044 4.296 4.340 -0.000 0.000 0.237 25 R C 1.418 177.688 176.300 -0.051 0.000 1.137 25 R CA 1.135 57.177 56.100 -0.097 0.000 0.951 25 R CB -0.535 29.714 30.300 -0.084 0.000 0.851 25 R HN 0.561 nan 8.270 nan 0.000 0.434 29 A N -0.036 122.762 122.820 -0.037 0.000 2.019 29 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 29 A C 1.487 179.057 177.584 -0.023 0.000 1.164 29 A CA 1.835 53.856 52.037 -0.026 0.000 0.644 29 A CB -0.195 18.793 19.000 -0.020 0.000 0.805 29 A HN 0.509 nan 8.150 nan 0.000 0.449 30 E N -0.899 119.285 120.200 -0.026 0.000 2.403 30 E HA 0.247 4.597 4.350 -0.000 0.000 0.188 30 E C 1.020 177.600 176.600 -0.033 0.000 1.056 30 E CA 0.493 56.878 56.400 -0.025 0.000 0.892 30 E CB -0.423 29.263 29.700 -0.022 0.000 1.049 30 E HN 0.732 nan 8.360 nan 0.000 0.465 31 G N 0.900 109.677 108.800 -0.038 0.000 2.136 31 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 31 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 31 G C 0.430 175.291 174.900 -0.064 0.000 0.989 31 G CA 0.261 45.334 45.100 -0.044 0.000 0.682 31 G HN 0.498 nan 8.290 nan 0.000 0.522 32 A N -0.282 122.492 122.820 -0.076 0.000 2.295 32 A HA 0.764 5.084 4.320 -0.000 0.000 0.318 32 A C 0.330 177.808 177.584 -0.178 0.000 1.134 32 A CA -0.479 51.496 52.037 -0.103 0.000 0.827 32 A CB 0.847 19.802 19.000 -0.076 0.000 1.136 32 A HN 0.142 nan 8.150 nan 0.000 0.493 33 K N 0.977 121.202 120.400 -0.291 0.000 2.201 33 K HA 0.547 4.867 4.320 -0.000 0.000 0.278 33 K C -1.054 175.266 176.600 -0.467 0.000 1.027 33 K CA -0.269 55.626 56.287 -0.653 0.000 0.909 33 K CB 1.498 33.286 32.500 -1.187 0.000 1.062 33 K HN 0.368 nan 8.250 nan 0.000 0.465 34 V N 2.703 122.429 119.914 -0.314 0.000 2.638 34 V HA 0.329 4.449 4.120 -0.000 0.000 0.306 34 V C -0.444 175.826 176.094 0.294 0.000 1.052 34 V CA -1.062 61.244 62.300 0.010 0.000 0.885 34 V CB 2.247 34.091 31.823 0.036 0.000 0.999 34 V HN 0.382 nan 8.190 nan 0.000 0.424 35 V N 5.900 126.002 119.914 0.313 0.000 2.357 35 V HA 0.564 4.684 4.120 -0.000 0.000 0.284 35 V C -0.568 175.706 176.094 0.300 0.000 1.018 35 V CA -0.444 62.045 62.300 0.315 0.000 0.841 35 V CB 1.088 33.036 31.823 0.208 0.000 0.991 35 V HN 0.772 nan 8.190 nan 0.000 0.437 36 F N 2.579 122.562 119.950 0.056 0.000 2.493 36 F HA 0.950 5.477 4.527 -0.000 0.000 0.329 36 F C 0.336 176.091 175.800 -0.074 0.000 1.126 36 F CA -0.773 57.250 58.000 0.038 0.000 0.937 36 F CB 1.583 40.652 39.000 0.115 0.000 1.146 36 F HN 0.539 nan 8.300 nan 0.000 0.442 37 G N 1.689 110.392 108.800 -0.162 0.000 2.454 37 G HA2 0.574 4.534 3.960 -0.000 0.000 0.329 37 G HA3 0.574 4.534 3.960 -0.000 0.000 0.329 37 G C -1.997 172.801 174.900 -0.170 0.000 1.177 37 G CA -0.436 44.416 45.100 -0.413 0.000 0.951 37 G HN 0.826 nan 8.290 nan 0.000 0.485 38 D N -0.813 119.469 120.400 -0.197 0.000 2.769 38 D HA 0.053 4.693 4.640 -0.000 0.000 0.309 38 D C 0.828 177.053 176.300 -0.126 0.000 1.315 38 D CA -0.424 53.559 54.000 -0.028 0.000 0.780 38 D CB 1.546 42.478 40.800 0.221 0.000 1.312 38 D HN 0.377 nan 8.370 nan 0.000 0.437 39 I N -1.076 119.455 120.570 -0.065 0.000 3.941 39 I HA 0.300 4.470 4.170 -0.000 0.000 0.321 39 I C 0.512 176.702 176.117 0.122 0.000 1.284 39 I CA -0.028 61.248 61.300 -0.039 0.000 1.226 39 I CB 0.219 38.210 38.000 -0.016 0.000 1.045 39 I HN 0.024 nan 8.210 nan 0.000 0.420 40 L N 3.046 124.331 121.223 0.104 0.000 2.466 40 L HA 0.214 4.554 4.340 -0.000 0.000 0.248 40 L C 0.588 177.478 176.870 0.032 0.000 1.240 40 L CA -0.305 54.575 54.840 0.067 0.000 1.180 40 L CB -0.223 41.855 42.059 0.032 0.000 1.413 40 L HN 0.094 nan 8.230 nan 0.000 0.406 41 D N 0.909 121.380 120.400 0.117 0.000 2.158 41 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 41 D C 1.720 177.942 176.300 -0.130 0.000 0.995 41 D CA 1.438 55.482 54.000 0.074 0.000 0.846 41 D CB 0.336 41.255 40.800 0.197 0.000 0.941 41 D HN 0.442 nan 8.370 nan 0.000 0.456 42 E N 1.024 121.184 120.200 -0.068 0.000 2.038 42 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 42 E C 2.091 178.614 176.600 -0.129 0.000 1.000 42 E CA 0.950 57.303 56.400 -0.077 0.000 0.803 42 E CB -0.304 29.375 29.700 -0.036 0.000 0.750 42 E HN 0.428 nan 8.360 nan 0.000 0.448 43 E N -0.307 119.818 120.200 -0.125 0.000 2.110 43 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 43 E C 2.116 178.591 176.600 -0.210 0.000 0.988 43 E CA 0.931 57.261 56.400 -0.117 0.000 0.804 43 E CB -0.275 29.387 29.700 -0.064 0.000 0.745 43 E HN 0.365 nan 8.360 nan 0.000 0.458 44 G N 1.580 110.080 108.800 -0.500 0.000 2.421 44 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 44 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 44 G C 1.424 175.851 174.900 -0.787 0.000 1.171 44 G CA 0.555 45.008 45.100 -1.078 0.000 0.775 44 G HN 0.111 nan 8.290 nan 0.000 0.543 45 K N 0.765 120.808 120.400 -0.594 0.000 2.148 45 K HA 0.201 4.521 4.320 -0.000 0.000 0.204 45 K C 1.787 178.353 176.600 -0.057 0.000 1.050 45 K CA 0.382 56.561 56.287 -0.180 0.000 0.942 45 K CB -0.093 32.359 32.500 -0.079 0.000 0.724 45 K HN 0.347 nan 8.250 nan 0.000 0.446 49 A N 1.211 124.100 122.820 0.114 0.000 2.016 49 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 49 A C 1.605 179.225 177.584 0.060 0.000 1.162 49 A CA 1.645 53.727 52.037 0.075 0.000 0.662 49 A CB -0.475 18.553 19.000 0.046 0.000 0.812 49 A HN 0.734 nan 8.150 nan 0.000 0.450 50 E N -0.541 119.691 120.200 0.053 0.000 2.479 50 E HA 0.174 4.524 4.350 -0.000 0.000 0.193 50 E C 1.206 177.825 176.600 0.032 0.000 1.049 50 E CA 0.155 56.575 56.400 0.032 0.000 0.870 50 E CB -0.089 29.619 29.700 0.014 0.000 0.944 50 E HN 0.560 nan 8.360 nan 0.000 0.492 51 L N 0.075 121.332 121.223 0.056 0.000 2.609 51 L HA 0.323 4.663 4.340 -0.000 0.000 0.230 51 L C 2.110 179.032 176.870 0.088 0.000 1.064 51 L CA 0.330 55.202 54.840 0.052 0.000 0.873 51 L CB -0.094 41.988 42.059 0.039 0.000 1.139 51 L HN 0.191 nan 8.230 nan 0.000 0.490 52 A N 1.123 124.012 122.820 0.114 0.000 2.649 52 A HA -0.474 3.846 4.320 -0.000 0.000 0.287 52 A C 1.743 179.410 177.584 0.138 0.000 3.583 52 A CA 2.629 54.738 52.037 0.122 0.000 0.999 52 A CB -1.662 17.389 19.000 0.084 0.000 0.544 52 A HN 0.499 nan 8.150 nan 0.000 0.393 53 D N 0.380 120.843 120.400 0.105 0.000 2.434 53 D HA 0.095 4.735 4.640 -0.000 0.000 0.228 53 D C 0.978 177.355 176.300 0.129 0.000 0.995 53 D CA 1.364 55.430 54.000 0.109 0.000 0.976 53 D CB -0.373 40.469 40.800 0.071 0.000 0.867 53 D HN 0.853 nan 8.370 nan 0.000 0.519 54 A N -1.221 121.685 122.820 0.144 0.000 2.709 54 A HA 0.529 4.849 4.320 -0.000 0.000 0.212 54 A C 0.251 177.880 177.584 0.075 0.000 1.280 54 A CA 0.372 52.451 52.037 0.070 0.000 1.034 54 A CB 0.612 19.602 19.000 -0.016 0.000 1.255 54 A HN 0.183 nan 8.150 nan 0.000 0.547 55 A N 0.255 123.235 122.820 0.267 0.000 2.515 55 A HA 0.865 5.185 4.320 -0.000 0.000 0.296 55 A C -1.124 176.762 177.584 0.504 0.000 1.094 55 A CA -0.654 51.619 52.037 0.393 0.000 0.718 55 A CB 1.255 20.460 19.000 0.341 0.000 1.307 55 A HN 0.119 nan 8.150 nan 0.000 0.408 56 R N 0.769 121.576 120.500 0.512 0.000 2.502 56 R HA 0.277 4.617 4.340 -0.000 0.000 0.298 56 R C -1.957 174.284 176.300 -0.098 0.000 1.018 56 R CA -0.340 55.896 56.100 0.226 0.000 0.899 56 R CB 1.492 31.874 30.300 0.137 0.000 1.181 56 R HN 0.782 nan 8.270 nan 0.000 0.444 57 Y N 3.296 123.335 120.300 -0.436 0.000 2.308 57 Y HA 0.455 5.005 4.550 -0.000 0.000 0.329 57 Y C -0.162 175.477 175.900 -0.436 0.000 1.111 57 Y CA -0.484 57.056 58.100 -0.932 0.000 1.179 57 Y CB 1.054 39.026 38.460 -0.813 0.000 1.201 57 Y HN 0.357 nan 8.280 nan 0.000 0.483 58 V N 3.511 122.579 119.914 -1.410 0.000 3.040 58 V HA 0.413 4.533 4.120 -0.000 0.000 0.312 58 V C -0.906 174.546 176.094 -1.069 0.000 1.115 58 V CA -1.034 60.728 62.300 -0.896 0.000 0.998 58 V CB 1.712 33.246 31.823 -0.482 0.000 1.042 58 V HN 0.920 nan 8.190 nan 0.000 0.433 59 H N 3.053 121.780 119.070 -0.571 0.000 2.690 59 H HA 0.649 5.205 4.556 -0.000 0.000 0.314 59 H C -1.569 173.560 175.328 -0.332 0.000 1.069 59 H CA -0.205 55.632 56.048 -0.353 0.000 1.436 59 H CB 1.621 31.292 29.762 -0.152 0.000 1.462 59 H HN 0.706 nan 8.280 nan 0.000 0.511 60 L N 6.713 127.480 121.223 -0.761 0.000 2.541 60 L HA 0.218 4.558 4.340 -0.000 0.000 0.266 60 L C -1.414 175.096 176.870 -0.599 0.000 0.966 60 L CA -0.542 53.928 54.840 -0.617 0.000 0.871 60 L CB 1.651 43.330 42.059 -0.633 0.000 1.232 60 L HN 0.602 nan 8.230 nan 0.000 0.408 61 D N 3.728 123.858 120.400 -0.449 0.000 2.412 61 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 61 D C 1.310 177.444 176.300 -0.277 0.000 1.093 61 D CA -0.125 53.709 54.000 -0.276 0.000 0.850 61 D CB 1.815 42.552 40.800 -0.105 0.000 1.046 61 D HN 0.506 nan 8.370 nan 0.000 0.507 62 V N 2.356 122.109 119.914 -0.268 0.000 3.140 62 V HA -0.175 3.945 4.120 -0.000 0.000 0.269 62 V C 1.626 177.847 176.094 0.210 0.000 1.149 62 V CA 2.099 64.327 62.300 -0.119 0.000 1.162 62 V CB -1.584 30.312 31.823 0.121 0.000 0.756 62 V HN 0.643 nan 8.190 nan 0.000 0.523 63 T N -3.319 111.290 114.554 0.092 0.000 3.100 63 T HA 0.195 4.545 4.350 -0.000 0.000 0.253 63 T C 0.710 175.487 174.700 0.128 0.000 1.118 63 T CA 0.181 62.357 62.100 0.127 0.000 1.058 63 T CB -0.117 68.798 68.868 0.078 0.000 0.953 63 T HN 0.524 nan 8.240 nan 0.000 0.515 64 Q N 2.115 121.977 119.800 0.103 0.000 2.394 64 Q HA 0.364 4.704 4.340 -0.000 0.000 0.259 64 Q C -1.874 174.232 176.000 0.176 0.000 1.021 64 Q CA -2.605 53.258 55.803 0.100 0.000 0.805 64 Q CB 2.235 30.998 28.738 0.042 0.000 1.226 64 Q HN 0.083 nan 8.270 nan 0.000 0.476 65 P HA -0.244 nan 4.420 nan 0.000 0.219 65 P C 0.465 177.860 177.300 0.158 0.000 1.146 65 P CA 1.188 64.416 63.100 0.214 0.000 0.808 65 P CB 0.444 32.192 31.700 0.080 0.000 0.779 66 A N 0.495 123.369 122.820 0.091 0.000 1.902 66 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 66 A C 2.370 179.980 177.584 0.044 0.000 1.181 66 A CA 1.507 53.576 52.037 0.054 0.000 0.623 66 A CB -1.318 17.701 19.000 0.031 0.000 0.818 66 A HN 0.200 nan 8.150 nan 0.000 0.443 67 Q N -1.981 117.830 119.800 0.018 0.000 2.167 67 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 67 Q C 1.887 177.842 176.000 -0.075 0.000 0.970 67 Q CA 1.252 57.019 55.803 -0.060 0.000 0.855 67 Q CB -0.188 28.473 28.738 -0.129 0.000 0.911 67 Q HN 0.869 nan 8.270 nan 0.000 0.438 68 W N 1.390 122.658 121.300 -0.054 0.000 2.379 68 W HA -0.148 4.512 4.660 -0.000 0.000 0.307 68 W C 2.411 178.894 176.519 -0.060 0.000 1.200 68 W CA 0.984 58.292 57.345 -0.062 0.000 1.297 68 W CB 0.102 29.523 29.460 -0.065 0.000 1.140 68 W HN 0.042 nan 8.180 nan 0.000 0.507 69 K N 0.372 120.892 120.400 0.201 0.000 2.057 69 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 69 K C 2.078 178.707 176.600 0.048 0.000 1.049 69 K CA 1.625 57.968 56.287 0.093 0.000 0.931 69 K CB -0.367 32.164 32.500 0.052 0.000 0.714 69 K HN 0.097 nan 8.250 nan 0.000 0.440 70 A N 1.007 123.841 122.820 0.022 0.000 1.902 70 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 70 A C 2.323 179.887 177.584 -0.033 0.000 1.181 70 A CA 1.803 53.829 52.037 -0.018 0.000 0.623 70 A CB -0.779 18.198 19.000 -0.038 0.000 0.818 70 A HN 0.485 nan 8.150 nan 0.000 0.443 71 A N -0.503 122.294 122.820 -0.038 0.000 1.877 71 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 71 A C 2.236 179.829 177.584 0.014 0.000 1.186 71 A CA 1.824 53.828 52.037 -0.054 0.000 0.620 71 A CB -1.013 17.928 19.000 -0.098 0.000 0.822 71 A HN 0.398 nan 8.150 nan 0.000 0.443 72 V N 0.842 120.796 119.914 0.067 0.000 2.287 72 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 72 V C 2.106 178.212 176.094 0.020 0.000 1.053 72 V CA 2.327 64.663 62.300 0.061 0.000 1.027 72 V CB -0.822 31.040 31.823 0.065 0.000 0.646 72 V HN 0.519 nan 8.190 nan 0.000 0.447 73 D N -0.301 120.102 120.400 0.004 0.000 2.218 73 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 73 D C 2.226 178.506 176.300 -0.033 0.000 0.976 73 D CA 1.646 55.637 54.000 -0.016 0.000 0.853 73 D CB -0.200 40.589 40.800 -0.019 0.000 0.939 73 D HN 0.431 nan 8.370 nan 0.000 0.481 74 T N 0.749 115.280 114.554 -0.039 0.000 2.777 74 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 74 T C 2.078 176.736 174.700 -0.071 0.000 1.040 74 T CA 1.327 63.384 62.100 -0.072 0.000 1.141 74 T CB -0.160 68.660 68.868 -0.080 0.000 0.868 74 T HN 0.180 nan 8.240 nan 0.000 0.444 75 A N 1.164 123.993 122.820 0.014 0.000 1.858 75 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 75 A C 2.593 180.220 177.584 0.071 0.000 1.190 75 A CA 1.559 53.667 52.037 0.119 0.000 0.617 75 A CB -1.138 17.945 19.000 0.138 0.000 0.827 75 A HN 0.331 nan 8.150 nan 0.000 0.443 76 V N 0.668 120.592 119.914 0.018 0.000 2.255 76 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 76 V C 3.069 179.151 176.094 -0.020 0.000 1.051 76 V CA 2.669 64.969 62.300 0.001 0.000 1.018 76 V CB -1.639 30.174 31.823 -0.015 0.000 0.641 76 V HN 0.855 nan 8.190 nan 0.000 0.445 77 T N -0.947 113.574 114.554 -0.054 0.000 2.788 77 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 77 T C 1.814 176.434 174.700 -0.134 0.000 1.044 77 T CA 1.631 63.685 62.100 -0.076 0.000 1.139 77 T CB -0.400 68.421 68.868 -0.079 0.000 0.867 77 T HN 0.472 nan 8.240 nan 0.000 0.454 78 A N 0.119 122.788 122.820 -0.252 0.000 1.975 78 A HA 0.441 4.761 4.320 -0.000 0.000 0.215 78 A C 1.591 178.825 177.584 -0.583 0.000 1.170 78 A CA 0.343 52.073 52.037 -0.512 0.000 0.656 78 A CB -0.402 18.100 19.000 -0.830 0.000 0.821 78 A HN 0.604 nan 8.150 nan 0.000 0.449 79 F N -1.616 118.345 119.950 0.017 0.000 2.729 79 F HA 0.382 4.909 4.527 -0.000 0.000 0.315 79 F C 1.621 177.439 175.800 0.029 0.000 1.102 79 F CA 0.336 58.353 58.000 0.029 0.000 1.204 79 F CB 0.894 39.918 39.000 0.040 0.000 1.052 79 F HN 0.324 nan 8.300 nan 0.000 0.551 80 G N 0.975 109.853 108.800 0.130 0.000 2.162 80 G HA2 0.006 3.966 3.960 -0.000 0.000 0.260 80 G HA3 0.006 3.966 3.960 -0.000 0.000 0.260 80 G C 0.440 175.378 174.900 0.064 0.000 0.976 80 G CA 0.035 45.188 45.100 0.087 0.000 0.655 80 G HN 0.996 nan 8.290 nan 0.000 0.533 81 G N -1.841 106.983 108.800 0.041 0.000 2.317 81 G HA2 0.600 4.560 3.960 -0.000 0.000 0.293 81 G HA3 0.600 4.560 3.960 -0.000 0.000 0.293 81 G C -2.036 172.748 174.900 -0.193 0.000 1.287 81 G CA 0.054 45.096 45.100 -0.095 0.000 0.850 81 G HN 1.593 nan 8.290 nan 0.000 0.515 82 L N 0.061 121.017 121.223 -0.445 0.000 2.639 82 L HA 0.665 5.005 4.340 -0.000 0.000 0.264 82 L C 0.048 176.620 176.870 -0.497 0.000 0.948 82 L CA -0.606 54.023 54.840 -0.352 0.000 0.912 82 L CB 1.463 43.449 42.059 -0.121 0.000 1.294 82 L HN 0.768 nan 8.230 nan 0.000 0.412 83 H N 3.711 122.787 119.070 0.010 0.000 2.885 83 H HA 0.448 5.004 4.556 -0.000 0.000 0.260 83 H C -0.387 174.928 175.328 -0.020 0.000 0.985 83 H CA 0.295 56.337 56.048 -0.010 0.000 1.210 83 H CB 1.300 31.052 29.762 -0.018 0.000 1.466 83 H HN 0.262 nan 8.280 nan 0.000 0.493 84 V N 2.455 122.412 119.914 0.073 0.000 2.638 84 V HA 0.258 4.378 4.120 -0.000 0.000 0.306 84 V C -0.919 175.192 176.094 0.029 0.000 1.052 84 V CA -0.901 61.419 62.300 0.033 0.000 0.885 84 V CB 2.872 34.709 31.823 0.023 0.000 0.999 84 V HN 0.020 nan 8.190 nan 0.000 0.424 85 L N 5.748 126.980 121.223 0.016 0.000 2.376 85 L HA 0.762 5.102 4.340 -0.000 0.000 0.275 85 L C -0.822 176.068 176.870 0.034 0.000 0.987 85 L CA -0.169 54.697 54.840 0.042 0.000 0.828 85 L CB 1.992 44.060 42.059 0.015 0.000 1.249 85 L HN 0.434 nan 8.230 nan 0.000 0.409 86 V N 5.239 125.198 119.914 0.074 0.000 2.284 86 V HA 0.391 4.511 4.120 -0.000 0.000 0.274 86 V C 0.077 176.247 176.094 0.126 0.000 1.023 86 V CA -0.637 61.700 62.300 0.060 0.000 0.808 86 V CB 0.836 32.690 31.823 0.052 0.000 1.035 86 V HN 0.704 nan 8.190 nan 0.000 0.445 87 N N 4.530 123.294 118.700 0.106 0.000 2.671 87 N HA 0.037 4.777 4.740 -0.000 0.000 0.274 87 N C 1.084 176.672 175.510 0.130 0.000 1.188 87 N CA 0.183 53.325 53.050 0.153 0.000 1.065 87 N CB 0.229 38.773 38.487 0.095 0.000 1.415 87 N HN 0.681 nan 8.380 nan 0.000 0.511 88 N N 0.932 119.726 118.700 0.157 0.000 2.415 88 N HA -0.010 4.730 4.740 -0.000 0.000 0.174 88 N C 0.095 175.680 175.510 0.124 0.000 1.048 88 N CA -0.107 53.031 53.050 0.148 0.000 0.895 88 N CB 0.355 38.963 38.487 0.202 0.000 1.036 88 N HN 0.266 nan 8.380 nan 0.000 0.449 89 A N 0.483 123.376 122.820 0.122 0.000 2.567 89 A HA 0.472 4.792 4.320 -0.000 0.000 0.240 89 A C 0.564 178.210 177.584 0.102 0.000 1.053 89 A CA 0.756 52.849 52.037 0.095 0.000 0.755 89 A CB -0.362 18.677 19.000 0.066 0.000 0.978 89 A HN 0.458 nan 8.150 nan 0.000 0.507 90 G N 0.667 109.528 108.800 0.102 0.000 2.547 90 G HA2 0.585 4.545 3.960 -0.000 0.000 0.291 90 G HA3 0.585 4.545 3.960 -0.000 0.000 0.291 90 G C -0.843 174.143 174.900 0.142 0.000 1.471 90 G CA -0.110 45.063 45.100 0.122 0.000 0.798 90 G HN 1.570 nan 8.290 nan 0.000 0.504 91 I N -2.028 118.648 120.570 0.176 0.000 3.145 91 I HA 0.942 5.112 4.170 -0.000 0.000 0.313 91 I C -1.653 174.615 176.117 0.252 0.000 1.122 91 I CA -1.534 59.870 61.300 0.174 0.000 0.987 91 I CB 2.482 40.558 38.000 0.127 0.000 1.236 91 I HN 0.594 nan 8.210 nan 0.000 0.453 92 L N 3.821 125.142 121.223 0.163 0.000 2.409 92 L HA 0.641 4.981 4.340 -0.000 0.000 0.272 92 L C -1.557 175.365 176.870 0.087 0.000 0.980 92 L CA 0.009 54.896 54.840 0.079 0.000 0.826 92 L CB 1.555 43.562 42.059 -0.087 0.000 1.268 92 L HN 0.956 nan 8.230 nan 0.000 0.407 93 N N 4.669 123.447 118.700 0.130 0.000 2.357 93 N HA 0.792 5.531 4.740 -0.000 0.000 0.284 93 N C -1.055 174.552 175.510 0.161 0.000 1.236 93 N CA -0.718 52.426 53.050 0.157 0.000 0.774 93 N CB 1.754 40.383 38.487 0.236 0.000 1.534 93 N HN 0.686 nan 8.380 nan 0.000 0.478 94 I N -4.458 116.197 120.570 0.141 0.000 3.095 94 I HA 1.011 5.181 4.170 -0.000 0.000 0.310 94 I C -0.453 175.730 176.117 0.111 0.000 1.196 94 I CA -1.081 60.245 61.300 0.043 0.000 0.985 94 I CB 2.312 40.310 38.000 -0.004 0.000 1.250 94 I HN 0.839 nan 8.210 nan 0.000 0.446 95 G N 1.326 110.112 108.800 -0.022 0.000 2.378 95 G HA2 0.393 4.353 3.960 -0.000 0.000 0.302 95 G HA3 0.393 4.353 3.960 -0.000 0.000 0.302 95 G C -0.697 174.234 174.900 0.052 0.000 1.669 95 G CA -0.235 44.928 45.100 0.105 0.000 0.920 95 G HN 1.044 nan 8.290 nan 0.000 0.697 96 T N -0.246 114.381 114.554 0.123 0.000 2.734 96 T HA 0.337 4.687 4.350 -0.000 0.000 0.314 96 T C 1.932 176.770 174.700 0.230 0.000 1.057 96 T CA 0.069 62.280 62.100 0.185 0.000 1.047 96 T CB 0.718 69.656 68.868 0.117 0.000 0.991 96 T HN 0.514 nan 8.240 nan 0.000 0.540 97 I N 0.659 121.323 120.570 0.158 0.000 2.248 97 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 97 I C 2.576 178.722 176.117 0.048 0.000 1.107 97 I CA 1.741 63.033 61.300 -0.012 0.000 1.373 97 I CB -0.431 37.481 38.000 -0.147 0.000 1.055 97 I HN 0.741 nan 8.210 nan 0.000 0.418 98 E N 0.563 120.798 120.200 0.059 0.000 2.060 98 E HA -0.177 4.173 4.350 -0.000 0.000 0.189 98 E C 1.718 178.364 176.600 0.076 0.000 0.974 98 E CA 1.243 57.671 56.400 0.048 0.000 0.808 98 E CB -0.143 29.575 29.700 0.029 0.000 0.768 98 E HN 0.577 nan 8.360 nan 0.000 0.453 99 D N -0.136 120.327 120.400 0.106 0.000 2.234 99 D HA -0.185 4.455 4.640 -0.000 0.000 0.205 99 D C 0.278 176.679 176.300 0.169 0.000 0.962 99 D CA 0.150 54.215 54.000 0.109 0.000 0.855 99 D CB -0.729 40.128 40.800 0.095 0.000 0.951 99 D HN 0.084 nan 8.370 nan 0.000 0.500 100 Y N 2.213 122.555 120.300 0.069 0.000 2.802 100 Y HA 0.244 4.794 4.550 -0.000 0.000 0.333 100 Y C 0.371 176.316 175.900 0.076 0.000 1.244 100 Y CA -0.987 57.172 58.100 0.099 0.000 1.558 100 Y CB -0.062 38.498 38.460 0.166 0.000 1.233 100 Y HN 0.113 nan 8.280 nan 0.000 0.547 101 A N 7.073 129.779 122.820 -0.189 0.000 2.401 101 A HA 0.235 4.555 4.320 -0.000 0.000 0.259 101 A C 0.991 178.408 177.584 -0.279 0.000 1.103 101 A CA -0.511 51.416 52.037 -0.183 0.000 0.789 101 A CB 0.209 19.134 19.000 -0.124 0.000 1.035 101 A HN 1.042 nan 8.150 nan 0.000 0.491 102 L N 1.918 123.066 121.223 -0.124 0.000 2.191 102 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 102 L C 2.767 179.643 176.870 0.009 0.000 1.103 102 L CA 1.870 56.678 54.840 -0.053 0.000 0.769 102 L CB -0.696 41.345 42.059 -0.029 0.000 0.908 102 L HN 1.014 nan 8.230 nan 0.000 0.438 103 T N -3.629 110.904 114.554 -0.035 0.000 2.867 103 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 103 T C 1.547 176.232 174.700 -0.025 0.000 1.057 103 T CA 0.938 63.033 62.100 -0.008 0.000 1.136 103 T CB -0.192 68.668 68.868 -0.014 0.000 0.874 103 T HN 0.397 nan 8.240 nan 0.000 0.466 104 E N 0.008 120.130 120.200 -0.130 0.000 2.106 104 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 104 E C 1.889 178.464 176.600 -0.041 0.000 0.984 104 E CA 0.835 57.150 56.400 -0.141 0.000 0.806 104 E CB -0.240 29.265 29.700 -0.326 0.000 0.750 104 E HN 0.649 nan 8.360 nan 0.000 0.458 105 W N 1.961 123.080 121.300 -0.303 0.000 2.354 105 W HA -0.223 4.437 4.660 0.000 0.000 0.315 105 W C 1.757 178.310 176.519 0.057 0.000 1.206 105 W CA 1.277 58.627 57.345 0.007 0.000 1.290 105 W CB -0.057 29.424 29.460 0.035 0.000 1.152 105 W HN 0.058 nan 8.180 nan 0.000 0.489 106 Q N 0.632 120.527 119.800 0.159 0.000 2.050 106 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 106 Q C 2.152 178.147 176.000 -0.008 0.000 0.980 106 Q CA 1.925 57.763 55.803 0.057 0.000 0.840 106 Q CB -0.795 28.009 28.738 0.110 0.000 0.898 106 Q HN 0.212 nan 8.270 nan 0.000 0.424 107 R N 0.976 121.486 120.500 0.017 0.000 2.083 107 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 107 R C 2.078 178.387 176.300 0.015 0.000 1.137 107 R CA 1.342 57.455 56.100 0.021 0.000 0.951 107 R CB -0.909 29.410 30.300 0.032 0.000 0.851 107 R HN 0.362 nan 8.270 nan 0.000 0.434 108 I N -0.293 120.283 120.570 0.010 0.000 2.546 108 I HA -0.164 4.006 4.170 -0.000 0.000 0.255 108 I C 1.180 177.254 176.117 -0.070 0.000 1.163 108 I CA 0.673 61.983 61.300 0.016 0.000 1.457 108 I CB 0.099 38.155 38.000 0.093 0.000 1.092 108 I HN 0.196 nan 8.210 nan 0.000 0.434 109 L N 0.614 121.735 121.223 -0.171 0.000 2.072 109 L HA -0.202 4.138 4.340 -0.000 0.000 0.205 109 L C 2.067 178.897 176.870 -0.067 0.000 1.079 109 L CA 1.725 56.447 54.840 -0.197 0.000 0.752 109 L CB -0.821 41.063 42.059 -0.291 0.000 0.906 109 L HN 0.238 nan 8.230 nan 0.000 0.436 110 D N -0.868 119.517 120.400 -0.026 0.000 2.084 110 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 110 D C 2.278 178.611 176.300 0.055 0.000 0.990 110 D CA 1.574 55.590 54.000 0.027 0.000 0.826 110 D CB -0.273 40.549 40.800 0.037 0.000 0.971 110 D HN 0.177 nan 8.370 nan 0.000 0.453 111 V N 1.331 121.274 119.914 0.049 0.000 2.302 111 V HA -0.154 3.966 4.120 -0.000 0.000 0.243 111 V C 1.968 178.107 176.094 0.076 0.000 1.036 111 V CA 1.448 63.791 62.300 0.071 0.000 1.020 111 V CB -0.514 31.349 31.823 0.067 0.000 0.657 111 V HN 0.039 nan 8.190 nan 0.000 0.453 112 N N -0.222 118.505 118.700 0.045 0.000 2.216 112 N HA -0.053 4.687 4.740 -0.000 0.000 0.183 112 N C 1.390 176.905 175.510 0.010 0.000 1.017 112 N CA 1.099 54.163 53.050 0.024 0.000 0.861 112 N CB -0.111 38.370 38.487 -0.011 0.000 0.986 112 N HN 0.393 nan 8.380 nan 0.000 0.428 113 L N -0.414 120.809 121.223 -0.001 0.000 2.356 113 L HA 0.215 4.555 4.340 -0.000 0.000 0.193 113 L C 1.789 178.694 176.870 0.058 0.000 1.087 113 L CA 1.456 56.296 54.840 0.000 0.000 0.817 113 L CB -1.034 40.996 42.059 -0.048 0.000 1.035 113 L HN -0.048 nan 8.230 nan 0.000 0.482 114 T N 0.009 114.604 114.554 0.069 0.000 2.759 114 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 114 T C 1.658 176.463 174.700 0.176 0.000 1.042 114 T CA 1.343 63.527 62.100 0.140 0.000 1.140 114 T CB -0.903 68.033 68.868 0.114 0.000 0.864 114 T HN 0.573 nan 8.240 nan 0.000 0.455 115 G N 0.867 109.768 108.800 0.168 0.000 2.422 115 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 115 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 115 G C 1.689 176.725 174.900 0.227 0.000 1.146 115 G CA 0.741 45.997 45.100 0.261 0.000 0.769 115 G HN 0.437 nan 8.290 nan 0.000 0.547 116 V N 0.306 120.308 119.914 0.147 0.000 2.307 116 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 116 V C 2.321 178.419 176.094 0.007 0.000 1.045 116 V CA 1.667 64.014 62.300 0.079 0.000 1.024 116 V CB -0.596 31.266 31.823 0.066 0.000 0.651 116 V HN 0.359 nan 8.190 nan 0.000 0.449 117 F N 0.525 120.410 119.950 -0.107 0.000 2.134 117 F HA -0.160 4.367 4.527 0.000 0.000 0.299 117 F C 2.025 177.678 175.800 -0.245 0.000 1.097 117 F CA 1.489 59.404 58.000 -0.142 0.000 1.264 117 F CB -0.432 38.518 39.000 -0.084 0.000 1.001 117 F HN 0.035 nan 8.300 nan 0.000 0.479 118 L N -0.485 120.524 121.223 -0.358 0.000 2.083 118 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 118 L C 2.774 178.911 176.870 -1.222 0.000 1.083 118 L CA 1.231 55.683 54.840 -0.647 0.000 0.752 118 L CB -1.603 40.284 42.059 -0.286 0.000 0.899 118 L HN 0.305 nan 8.230 nan 0.000 0.433 119 G N 0.494 108.403 108.800 -1.485 0.000 2.418 119 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 119 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 119 G C 1.588 175.917 174.900 -0.952 0.000 1.158 119 G CA 0.643 44.488 45.100 -2.093 0.000 0.771 119 G HN 0.276 nan 8.290 nan 0.000 0.545 120 I N 0.238 120.460 120.570 -0.579 0.000 2.226 120 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 120 I C 3.046 178.940 176.117 -0.371 0.000 1.100 120 I CA 1.008 62.099 61.300 -0.348 0.000 1.374 120 I CB -0.235 37.656 38.000 -0.181 0.000 1.057 120 I HN 0.101 nan 8.210 nan 0.000 0.413 121 R N 0.951 121.139 120.500 -0.519 0.000 2.091 121 R HA -0.139 4.200 4.340 -0.000 0.000 0.238 121 R C 2.423 178.531 176.300 -0.321 0.000 1.136 121 R CA 1.566 57.398 56.100 -0.447 0.000 0.959 121 R CB -0.539 29.408 30.300 -0.587 0.000 0.856 121 R HN 0.367 nan 8.270 nan 0.000 0.437 122 A N 0.811 123.406 122.820 -0.376 0.000 2.015 122 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 122 A C 2.205 179.704 177.584 -0.141 0.000 1.163 122 A CA 1.499 53.404 52.037 -0.220 0.000 0.646 122 A CB -0.259 18.634 19.000 -0.178 0.000 0.806 122 A HN 0.274 nan 8.150 nan 0.000 0.448 123 V N -1.929 117.881 119.914 -0.174 0.000 3.590 123 V HA 0.023 4.143 4.120 -0.000 0.000 0.265 123 V C 2.040 178.080 176.094 -0.091 0.000 1.239 123 V CA 0.959 63.197 62.300 -0.103 0.000 1.117 123 V CB -0.733 31.037 31.823 -0.088 0.000 0.818 123 V HN 0.428 nan 8.190 nan 0.000 0.451 124 V N -0.715 119.135 119.914 -0.107 0.000 2.407 124 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 124 V C 2.535 178.594 176.094 -0.059 0.000 1.055 124 V CA 2.495 64.748 62.300 -0.079 0.000 1.049 124 V CB -1.205 30.569 31.823 -0.083 0.000 0.662 124 V HN 0.603 nan 8.190 nan 0.000 0.455 125 K N 1.632 121.996 120.400 -0.060 0.000 2.002 125 K HA -0.014 4.306 4.320 -0.000 0.000 0.209 125 K C -0.928 175.649 176.600 -0.038 0.000 1.048 125 K CA 1.126 57.387 56.287 -0.044 0.000 0.930 125 K CB -1.248 31.227 32.500 -0.043 0.000 0.714 125 K HN 0.554 nan 8.250 nan 0.000 0.438 129 E N 1.185 121.382 120.200 -0.005 0.000 2.112 129 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 129 E C 1.628 178.236 176.600 0.013 0.000 0.979 129 E CA 1.073 57.473 56.400 0.001 0.000 0.814 129 E CB 0.168 29.866 29.700 -0.004 0.000 0.762 129 E HN 0.281 nan 8.360 nan 0.000 0.460 130 A N 0.664 123.497 122.820 0.023 0.000 2.251 130 A HA 0.268 4.588 4.320 -0.000 0.000 0.209 130 A C 1.680 179.290 177.584 0.043 0.000 1.187 130 A CA 0.602 52.669 52.037 0.049 0.000 0.823 130 A CB -0.335 18.724 19.000 0.098 0.000 0.846 130 A HN 0.283 nan 8.150 nan 0.000 0.486 131 G N -0.645 108.170 108.800 0.026 0.000 2.321 131 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.287 131 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.287 131 G C 0.187 175.101 174.900 0.024 0.000 1.018 131 G CA 0.957 46.069 45.100 0.019 0.000 0.855 131 G HN 0.764 nan 8.290 nan 0.000 0.507 132 R N -1.324 119.199 120.500 0.037 0.000 2.561 132 R HA 0.606 4.946 4.340 -0.000 0.000 0.266 132 R C -0.232 176.101 176.300 0.055 0.000 1.091 132 R CA 0.058 56.183 56.100 0.041 0.000 0.927 132 R CB 1.559 31.888 30.300 0.048 0.000 1.240 132 R HN 1.098 nan 8.270 nan 0.000 0.449 133 G N 0.386 109.204 108.800 0.029 0.000 2.596 133 G HA2 0.344 4.304 3.960 -0.000 0.000 0.296 133 G HA3 0.344 4.304 3.960 -0.000 0.000 0.296 133 G C -1.833 173.062 174.900 -0.009 0.000 1.513 133 G CA -0.400 44.714 45.100 0.024 0.000 0.851 133 G HN 0.359 nan 8.290 nan 0.000 0.548 134 S N 0.801 116.492 115.700 -0.014 0.000 2.659 134 S HA 0.689 5.159 4.470 -0.000 0.000 0.312 134 S C -0.313 174.259 174.600 -0.047 0.000 1.114 134 S CA -0.655 57.517 58.200 -0.048 0.000 1.063 134 S CB 0.345 63.499 63.200 -0.076 0.000 0.996 134 S HN 0.516 nan 8.310 nan 0.000 0.478 135 I N 5.803 126.342 120.570 -0.052 0.000 2.339 135 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 135 I C -0.626 175.457 176.117 -0.057 0.000 0.994 135 I CA -0.608 60.664 61.300 -0.047 0.000 1.191 135 I CB 1.495 39.468 38.000 -0.046 0.000 1.343 135 I HN 0.544 nan 8.210 nan 0.000 0.458 136 I N 6.414 126.950 120.570 -0.056 0.000 2.390 136 I HA 0.286 4.456 4.170 -0.000 0.000 0.283 136 I C -0.584 175.506 176.117 -0.045 0.000 1.016 136 I CA -0.593 60.663 61.300 -0.073 0.000 1.151 136 I CB 0.887 38.820 38.000 -0.111 0.000 1.293 136 I HN 0.497 nan 8.210 nan 0.000 0.458 137 N N 6.948 125.624 118.700 -0.041 0.000 2.438 137 N HA 0.378 5.118 4.740 -0.000 0.000 0.282 137 N C -0.449 175.021 175.510 -0.067 0.000 1.037 137 N CA -0.512 52.517 53.050 -0.034 0.000 0.942 137 N CB 2.173 40.641 38.487 -0.031 0.000 1.136 137 N HN 0.374 nan 8.380 nan 0.000 0.481 138 I N 1.304 121.847 120.570 -0.045 0.000 2.308 138 I HA 0.107 4.277 4.170 -0.000 0.000 0.293 138 I C 1.299 177.335 176.117 -0.135 0.000 1.078 138 I CA 0.219 61.480 61.300 -0.066 0.000 1.292 138 I CB -0.168 37.846 38.000 0.023 0.000 1.423 138 I HN 0.404 nan 8.210 nan 0.000 0.493 139 S N 4.988 120.510 115.700 -0.296 0.000 3.006 139 S HA 0.764 5.234 4.470 -0.000 0.000 0.225 139 S C 0.199 174.630 174.600 -0.281 0.000 1.097 139 S CA 0.273 58.242 58.200 -0.384 0.000 1.260 139 S CB 0.934 63.677 63.200 -0.762 0.000 1.085 139 S HN 0.805 nan 8.310 nan 0.000 0.568 140 S N -0.867 114.689 115.700 -0.241 0.000 2.656 140 S HA 0.237 4.707 4.470 -0.000 0.000 0.265 140 S C 0.583 175.247 174.600 0.107 0.000 1.110 140 S CA -0.203 57.990 58.200 -0.011 0.000 0.821 140 S CB -0.330 62.917 63.200 0.079 0.000 1.099 140 S HN 0.957 nan 8.310 nan 0.000 0.471 141 I N -1.792 118.818 120.570 0.067 0.000 2.916 141 I HA 0.152 4.322 4.170 -0.000 0.000 0.267 141 I C 1.388 177.522 176.117 0.028 0.000 1.263 141 I CA 1.075 62.372 61.300 -0.006 0.000 1.471 141 I CB -0.651 37.248 38.000 -0.169 0.000 1.089 141 I HN 0.603 nan 8.210 nan 0.000 0.468 142 E N 1.894 122.165 120.200 0.118 0.000 2.482 142 E HA 0.045 4.395 4.350 -0.000 0.000 0.196 142 E C 1.976 178.688 176.600 0.186 0.000 1.047 142 E CA 0.735 57.265 56.400 0.216 0.000 0.869 142 E CB 0.052 29.971 29.700 0.365 0.000 0.836 142 E HN 0.643 nan 8.360 nan 0.000 0.520 143 G N -0.730 108.047 108.800 -0.038 0.000 3.233 143 G HA2 0.127 4.087 3.960 -0.000 0.000 0.234 143 G HA3 0.127 4.087 3.960 -0.000 0.000 0.234 143 G C 0.901 175.119 174.900 -1.137 0.000 1.137 143 G CA -0.088 44.740 45.100 -0.453 0.000 0.763 143 G HN 0.158 nan 8.290 nan 0.000 0.549 144 L N -1.118 119.808 121.223 -0.496 0.000 2.766 144 L HA 0.547 4.887 4.340 -0.000 0.000 0.241 144 L C 0.940 177.844 176.870 0.056 0.000 1.080 144 L CA 0.281 54.907 54.840 -0.358 0.000 0.909 144 L CB 0.535 42.445 42.059 -0.249 0.000 1.277 144 L HN 0.181 nan 8.230 nan 0.000 0.510 145 A N -0.397 122.558 122.820 0.224 0.000 2.593 145 A HA 0.750 5.070 4.320 -0.000 0.000 0.290 145 A C -0.608 177.173 177.584 0.329 0.000 1.126 145 A CA -0.006 52.199 52.037 0.279 0.000 0.695 145 A CB 0.846 19.919 19.000 0.122 0.000 1.290 145 A HN 0.015 nan 8.150 nan 0.000 0.414 146 G N -0.782 108.145 108.800 0.212 0.000 2.488 146 G HA2 0.593 4.553 3.960 -0.000 0.000 0.318 146 G HA3 0.593 4.553 3.960 -0.000 0.000 0.318 146 G C -0.631 174.360 174.900 0.152 0.000 1.188 146 G CA -0.217 44.984 45.100 0.169 0.000 0.944 146 G HN 0.825 nan 8.290 nan 0.000 0.495 147 T N -0.321 114.311 114.554 0.129 0.000 2.952 147 T HA 0.350 4.700 4.350 -0.000 0.000 0.305 147 T C -0.081 174.636 174.700 0.028 0.000 1.064 147 T CA -0.375 61.785 62.100 0.100 0.000 1.008 147 T CB 1.896 70.841 68.868 0.129 0.000 1.078 147 T HN 0.390 nan 8.240 nan 0.000 0.459 148 V N 2.567 122.497 119.914 0.026 0.000 2.694 148 V HA 0.317 4.437 4.120 -0.000 0.000 0.306 148 V C 1.265 177.294 176.094 -0.108 0.000 1.054 148 V CA 0.783 63.085 62.300 0.003 0.000 1.161 148 V CB 0.225 32.065 31.823 0.029 0.000 0.916 148 V HN 1.379 nan 8.190 nan 0.000 0.490 149 A N 3.235 125.923 122.820 -0.220 0.000 2.704 149 A HA -0.254 4.066 4.320 -0.000 0.000 0.299 149 A C 0.833 178.094 177.584 -0.539 0.000 1.507 149 A CA 0.930 52.732 52.037 -0.392 0.000 0.776 149 A CB -1.740 17.203 19.000 -0.096 0.000 1.027 149 A HN 1.509 nan 8.150 nan 0.000 0.475 150 C N 0.171 119.038 119.300 -0.722 0.000 3.158 150 C HA 0.482 4.942 4.460 -0.000 0.000 0.228 150 C C 1.520 176.356 174.990 -0.256 0.000 2.110 150 C CA 0.009 58.828 59.018 -0.332 0.000 1.407 150 C CB -1.247 26.452 27.740 -0.068 0.000 2.635 150 C HN 0.679 nan 8.230 nan 0.000 0.509 151 H N 0.081 119.119 119.070 -0.053 0.000 2.326 151 H HA -0.006 4.550 4.556 0.000 0.000 0.301 151 H C 2.296 177.773 175.328 0.249 0.000 1.081 151 H CA 1.814 57.914 56.048 0.086 0.000 1.334 151 H CB -0.745 29.049 29.762 0.054 0.000 1.385 151 H HN 0.617 nan 8.280 nan 0.000 0.504 152 G N 0.117 109.103 108.800 0.311 0.000 2.418 152 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 152 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 152 G C 1.733 176.709 174.900 0.126 0.000 1.158 152 G CA 0.661 45.902 45.100 0.234 0.000 0.771 152 G HN 0.373 nan 8.290 nan 0.000 0.545 153 Y N 1.791 122.130 120.300 0.064 0.000 2.133 153 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 153 Y C 3.205 179.168 175.900 0.104 0.000 1.134 153 Y CA 2.112 60.255 58.100 0.072 0.000 1.133 153 Y CB -0.498 38.010 38.460 0.080 0.000 0.987 153 Y HN 0.191 nan 8.280 nan 0.000 0.502 154 T N 0.537 115.227 114.554 0.227 0.000 2.684 154 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 154 T C 2.102 176.932 174.700 0.217 0.000 1.036 154 T CA 1.632 63.871 62.100 0.232 0.000 1.148 154 T CB -0.875 68.121 68.868 0.213 0.000 0.863 154 T HN 0.481 nan 8.240 nan 0.000 0.436 155 A N 1.794 124.692 122.820 0.131 0.000 1.865 155 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 155 A C 2.659 180.272 177.584 0.048 0.000 1.191 155 A CA 2.663 54.751 52.037 0.085 0.000 0.623 155 A CB -1.449 17.595 19.000 0.073 0.000 0.826 155 A HN 0.658 nan 8.150 nan 0.000 0.444 156 T N -2.466 112.055 114.554 -0.056 0.000 2.746 156 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 156 T C 1.779 176.435 174.700 -0.072 0.000 1.039 156 T CA 1.451 63.496 62.100 -0.091 0.000 1.142 156 T CB -0.222 68.564 68.868 -0.137 0.000 0.866 156 T HN 0.281 nan 8.240 nan 0.000 0.444 157 K N 0.437 120.766 120.400 -0.118 0.000 2.148 157 K HA 0.143 4.463 4.320 -0.000 0.000 0.204 157 K C 1.843 178.427 176.600 -0.026 0.000 1.050 157 K CA 0.714 56.915 56.287 -0.144 0.000 0.942 157 K CB -0.711 31.629 32.500 -0.267 0.000 0.724 157 K HN 0.440 nan 8.250 nan 0.000 0.446 158 F N 1.173 121.096 119.950 -0.045 0.000 2.206 158 F HA -0.080 4.447 4.527 0.000 0.000 0.298 158 F C 2.362 178.157 175.800 -0.008 0.000 1.090 158 F CA 1.028 59.029 58.000 0.002 0.000 1.323 158 F CB -0.476 38.533 39.000 0.015 0.000 1.028 158 F HN -0.014 nan 8.300 nan 0.000 0.492 159 A N -0.315 122.595 122.820 0.150 0.000 1.883 159 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 159 A C 2.336 179.926 177.584 0.011 0.000 1.186 159 A CA 1.986 54.056 52.037 0.056 0.000 0.624 159 A CB -1.263 17.741 19.000 0.006 0.000 0.822 159 A HN 0.164 nan 8.150 nan 0.000 0.444 160 V N 0.114 120.021 119.914 -0.013 0.000 2.407 160 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 160 V C 2.646 178.728 176.094 -0.020 0.000 1.055 160 V CA 2.255 64.537 62.300 -0.030 0.000 1.049 160 V CB -0.834 30.950 31.823 -0.064 0.000 0.662 160 V HN 0.678 nan 8.190 nan 0.000 0.455 161 R N 0.237 120.730 120.500 -0.011 0.000 2.081 161 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 161 R C 2.313 178.626 176.300 0.021 0.000 1.131 161 R CA 1.853 57.969 56.100 0.028 0.000 0.960 161 R CB -0.659 29.640 30.300 -0.002 0.000 0.856 161 R HN 0.523 nan 8.270 nan 0.000 0.436 162 G N 1.068 109.881 108.800 0.022 0.000 2.394 162 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 162 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 162 G C 1.313 176.213 174.900 -0.000 0.000 1.165 162 G CA 0.450 45.561 45.100 0.018 0.000 0.784 162 G HN 0.314 nan 8.290 nan 0.000 0.535 163 L N 1.210 122.426 121.223 -0.012 0.000 2.127 163 L HA -0.024 4.316 4.340 -0.000 0.000 0.211 163 L C 2.799 179.670 176.870 0.001 0.000 1.089 163 L CA 2.383 57.208 54.840 -0.024 0.000 0.757 163 L CB -0.883 41.157 42.059 -0.032 0.000 0.899 163 L HN 0.166 nan 8.230 nan 0.000 0.434 164 T N -0.345 114.213 114.554 0.008 0.000 2.720 164 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 164 T C 1.841 176.549 174.700 0.014 0.000 1.037 164 T CA 1.934 64.043 62.100 0.015 0.000 1.144 164 T CB -0.124 68.761 68.868 0.029 0.000 0.864 164 T HN 0.422 nan 8.240 nan 0.000 0.444 165 K N 1.282 121.689 120.400 0.011 0.000 2.031 165 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 165 K C 2.876 179.476 176.600 -0.001 0.000 1.049 165 K CA 1.504 57.794 56.287 0.005 0.000 0.939 165 K CB -0.265 32.236 32.500 0.002 0.000 0.717 165 K HN 0.401 nan 8.250 nan 0.000 0.438 166 S N 1.228 116.926 115.700 -0.003 0.000 2.359 166 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 166 S C 2.330 176.932 174.600 0.004 0.000 1.035 166 S CA 1.964 60.161 58.200 -0.005 0.000 1.018 166 S CB -1.162 62.028 63.200 -0.017 0.000 0.876 166 S HN 0.448 nan 8.310 nan 0.000 0.448 167 T N 0.320 114.881 114.554 0.012 0.000 2.821 167 T HA 0.192 4.542 4.350 -0.000 0.000 0.267 167 T C 2.041 176.744 174.700 0.005 0.000 1.046 167 T CA 1.139 63.252 62.100 0.021 0.000 1.139 167 T CB -0.969 67.922 68.868 0.037 0.000 0.871 167 T HN 0.595 nan 8.240 nan 0.000 0.454 168 A N 1.978 124.797 122.820 -0.001 0.000 1.908 168 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 168 A C 2.462 180.037 177.584 -0.015 0.000 1.181 168 A CA 1.514 53.545 52.037 -0.010 0.000 0.627 168 A CB -0.976 18.019 19.000 -0.008 0.000 0.818 168 A HN 0.556 nan 8.150 nan 0.000 0.445 169 L N -0.984 120.231 121.223 -0.012 0.000 2.046 169 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 169 L C 2.661 179.525 176.870 -0.010 0.000 1.077 169 L CA 1.909 56.740 54.840 -0.014 0.000 0.747 169 L CB -0.529 41.524 42.059 -0.011 0.000 0.896 169 L HN 0.585 nan 8.230 nan 0.000 0.432 170 E N 0.513 120.711 120.200 -0.004 0.000 2.152 170 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 170 E C 2.188 178.786 176.600 -0.004 0.000 0.983 170 E CA 0.733 57.133 56.400 -0.001 0.000 0.818 170 E CB 0.124 29.829 29.700 0.008 0.000 0.758 170 E HN 0.488 nan 8.360 nan 0.000 0.467 171 L N -0.499 120.719 121.223 -0.008 0.000 2.477 171 L HA 0.185 4.525 4.340 -0.000 0.000 0.220 171 L C 2.368 179.229 176.870 -0.015 0.000 1.106 171 L CA 0.321 55.154 54.840 -0.012 0.000 0.851 171 L CB -0.093 41.956 42.059 -0.017 0.000 0.994 171 L HN 0.220 nan 8.230 nan 0.000 0.462 172 G N 1.829 110.618 108.800 -0.018 0.000 2.491 172 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 172 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 172 G C -0.598 174.295 174.900 -0.012 0.000 1.180 172 G CA 0.797 45.884 45.100 -0.022 0.000 0.774 172 G HN 0.299 nan 8.290 nan 0.000 0.562 173 P HA -0.019 nan 4.420 nan 0.000 0.220 173 P C 1.777 179.077 177.300 -0.000 0.000 1.144 173 P CA 1.330 64.429 63.100 -0.001 0.000 0.800 173 P CB 0.043 31.742 31.700 -0.001 0.000 0.772 174 S N -2.130 113.567 115.700 -0.003 0.000 2.575 174 S HA 0.289 4.759 4.470 -0.000 0.000 0.215 174 S C 1.479 176.079 174.600 -0.000 0.000 0.966 174 S CA 0.572 58.770 58.200 -0.002 0.000 0.911 174 S CB -0.455 62.742 63.200 -0.007 0.000 0.780 174 S HN 0.322 nan 8.310 nan 0.000 0.514 175 G N 1.707 110.506 108.800 -0.001 0.000 2.136 175 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 175 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 175 G C -0.058 174.839 174.900 -0.005 0.000 0.989 175 G CA -0.204 44.897 45.100 0.001 0.000 0.682 175 G HN 0.514 nan 8.290 nan 0.000 0.522 176 I N 0.968 121.531 120.570 -0.012 0.000 2.330 176 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 176 I C 0.811 176.912 176.117 -0.027 0.000 1.001 176 I CA -0.816 60.474 61.300 -0.018 0.000 1.193 176 I CB 1.089 39.078 38.000 -0.020 0.000 1.345 176 I HN 0.007 nan 8.210 nan 0.000 0.461 177 R N 5.013 125.492 120.500 -0.035 0.000 2.404 177 R HA 0.700 5.040 4.340 -0.000 0.000 0.291 177 R C -1.066 175.209 176.300 -0.042 0.000 1.025 177 R CA -0.728 55.346 56.100 -0.043 0.000 0.991 177 R CB 1.884 32.150 30.300 -0.057 0.000 1.053 177 R HN 0.338 nan 8.270 nan 0.000 0.479 178 V N 3.313 123.209 119.914 -0.030 0.000 2.525 178 V HA 0.364 4.484 4.120 -0.000 0.000 0.299 178 V C -0.587 175.509 176.094 0.003 0.000 1.034 178 V CA -0.923 61.364 62.300 -0.021 0.000 0.863 178 V CB 1.648 33.463 31.823 -0.013 0.000 0.999 178 V HN 0.802 nan 8.190 nan 0.000 0.423 179 N N 1.842 120.541 118.700 -0.002 0.000 2.405 179 N HA 0.651 5.391 4.740 -0.000 0.000 0.285 179 N C -0.882 174.660 175.510 0.055 0.000 1.262 179 N CA -0.544 52.545 53.050 0.065 0.000 0.773 179 N CB 2.578 41.086 38.487 0.034 0.000 1.490 179 N HN 0.721 nan 8.380 nan 0.000 0.486 180 S N -0.164 115.626 115.700 0.150 0.000 2.503 180 S HA 0.681 5.151 4.470 -0.000 0.000 0.301 180 S C -0.328 174.351 174.600 0.132 0.000 1.087 180 S CA -0.763 57.482 58.200 0.074 0.000 1.042 180 S CB 1.185 64.431 63.200 0.077 0.000 1.043 180 S HN 0.415 nan 8.310 nan 0.000 0.489 181 I N 2.149 122.682 120.570 -0.062 0.000 2.412 181 I HA 0.371 4.541 4.170 -0.000 0.000 0.296 181 I C -0.911 175.075 176.117 -0.218 0.000 0.987 181 I CA -0.747 60.563 61.300 0.017 0.000 1.180 181 I CB 1.487 39.481 38.000 -0.009 0.000 1.340 181 I HN 0.748 nan 8.210 nan 0.000 0.455 182 H N 5.348 124.439 119.070 0.035 0.000 2.854 182 H HA 0.328 4.884 4.556 -0.000 0.000 0.275 182 H C -2.555 172.768 175.328 -0.009 0.000 1.198 182 H CA -1.600 54.442 56.048 -0.010 0.000 1.489 182 H CB 0.688 30.417 29.762 -0.055 0.000 1.519 182 H HN 0.303 nan 8.280 nan 0.000 0.503 183 P HA 0.269 nan 4.420 nan 0.000 0.283 183 P C 0.560 177.870 177.300 0.017 0.000 1.271 183 P CA -0.419 62.712 63.100 0.053 0.000 0.841 183 P CB 2.107 33.848 31.700 0.068 0.000 1.122 184 G N 0.518 109.308 108.800 -0.016 0.000 2.714 184 G HA2 0.328 4.288 3.960 -0.000 0.000 0.197 184 G HA3 0.328 4.288 3.960 -0.000 0.000 0.197 184 G C -0.568 174.399 174.900 0.112 0.000 1.449 184 G CA -0.480 44.569 45.100 -0.085 0.000 1.065 184 G HN 0.498 nan 8.290 nan 0.000 0.575 185 L N 0.477 121.859 121.223 0.265 0.000 2.477 185 L HA 0.443 4.783 4.340 -0.000 0.000 0.272 185 L C -0.294 176.633 176.870 0.095 0.000 1.157 185 L CA 0.046 55.019 54.840 0.221 0.000 0.889 185 L CB 0.733 42.915 42.059 0.205 0.000 1.158 185 L HN 0.069 nan 8.230 nan 0.000 0.473 186 V N 5.384 125.332 119.914 0.057 0.000 2.540 186 V HA 0.331 4.451 4.120 -0.000 0.000 0.302 186 V C 0.037 176.132 176.094 0.002 0.000 1.035 186 V CA -1.111 61.209 62.300 0.033 0.000 0.873 186 V CB 1.609 33.458 31.823 0.044 0.000 0.992 186 V HN 0.606 nan 8.190 nan 0.000 0.428 187 K N 3.902 124.299 120.400 -0.006 0.000 2.163 187 K HA 0.294 4.614 4.320 -0.000 0.000 0.267 187 K C 0.363 176.953 176.600 -0.017 0.000 1.098 187 K CA 0.124 56.400 56.287 -0.019 0.000 1.062 187 K CB -0.068 32.423 32.500 -0.015 0.000 1.033 187 K HN 0.956 nan 8.250 nan 0.000 0.396 188 T N -0.571 113.972 114.554 -0.017 0.000 2.812 188 T HA 0.513 4.863 4.350 -0.000 0.000 0.294 188 T C -2.718 171.986 174.700 0.008 0.000 1.159 188 T CA -1.972 60.124 62.100 -0.007 0.000 1.008 188 T CB 1.898 70.765 68.868 -0.002 0.000 1.289 188 T HN 0.099 nan 8.240 nan 0.000 0.514 192 D N 0.886 121.243 120.400 -0.071 0.000 2.378 192 D HA -0.051 4.589 4.640 -0.000 0.000 0.227 192 D C 1.474 177.791 176.300 0.029 0.000 1.012 192 D CA 0.313 54.302 54.000 -0.017 0.000 0.905 192 D CB -0.367 40.466 40.800 0.056 0.000 0.895 192 D HN 0.819 nan 8.370 nan 0.000 0.532 193 W N 0.201 121.482 121.300 -0.030 0.000 3.211 193 W HA 0.395 5.055 4.660 -0.000 0.000 0.292 193 W C -0.726 175.765 176.519 -0.047 0.000 1.268 193 W CA -0.543 56.782 57.345 -0.034 0.000 1.702 193 W CB -0.375 29.065 29.460 -0.033 0.000 1.092 193 W HN -0.255 nan 8.180 nan 0.000 0.643 194 V N 5.425 124.961 119.914 -0.631 0.000 2.439 194 V HA 0.225 4.345 4.120 -0.000 0.000 0.282 194 V C -1.447 174.458 176.094 -0.316 0.000 1.039 194 V CA -1.762 60.163 62.300 -0.625 0.000 0.913 194 V CB 1.114 32.393 31.823 -0.908 0.000 0.983 194 V HN -0.241 nan 8.190 nan 0.000 0.460 195 P HA 0.106 nan 4.420 nan 0.000 0.265 195 P C 0.506 177.709 177.300 -0.162 0.000 1.193 195 P CA 0.068 63.082 63.100 -0.144 0.000 0.765 195 P CB 0.965 32.601 31.700 -0.107 0.000 0.823 196 E N 1.202 121.337 120.200 -0.108 0.000 2.267 196 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 196 E C 0.700 177.266 176.600 -0.058 0.000 0.998 196 E CA 1.218 57.570 56.400 -0.081 0.000 0.830 196 E CB 0.008 29.680 29.700 -0.046 0.000 0.751 196 E HN 0.598 nan 8.360 nan 0.000 0.491 197 D N 0.137 120.500 120.400 -0.061 0.000 2.491 197 D HA -0.025 4.615 4.640 -0.000 0.000 0.228 197 D C 1.330 177.591 176.300 -0.066 0.000 1.183 197 D CA -0.189 53.791 54.000 -0.032 0.000 0.827 197 D CB -0.325 40.464 40.800 -0.017 0.000 0.989 197 D HN 0.201 nan 8.370 nan 0.000 0.494 198 I N -0.639 119.831 120.570 -0.167 0.000 2.454 198 I HA -0.034 4.136 4.170 -0.000 0.000 0.254 198 I C -0.055 175.893 176.117 -0.282 0.000 1.156 198 I CA 0.728 61.856 61.300 -0.288 0.000 1.433 198 I CB 0.091 37.792 38.000 -0.498 0.000 1.082 198 I HN -0.160 nan 8.210 nan 0.000 0.432 199 F N 0.515 120.443 119.950 -0.036 0.000 2.425 199 F HA 0.329 4.856 4.527 -0.000 0.000 0.331 199 F C 0.480 176.271 175.800 -0.016 0.000 1.085 199 F CA -0.867 57.119 58.000 -0.023 0.000 1.028 199 F CB 0.958 39.945 39.000 -0.022 0.000 1.177 199 F HN -0.166 nan 8.300 nan 0.000 0.487 200 Q N 2.320 122.251 119.800 0.219 0.000 2.369 200 Q HA 0.206 4.546 4.340 -0.000 0.000 0.247 200 Q C -0.269 175.780 176.000 0.081 0.000 1.083 200 Q CA -0.404 55.466 55.803 0.111 0.000 0.905 200 Q CB 0.841 29.624 28.738 0.074 0.000 1.305 200 Q HN 0.668 nan 8.270 nan 0.000 0.465 201 T N -2.066 112.531 114.554 0.072 0.000 2.950 201 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 201 T C 0.774 175.492 174.700 0.029 0.000 1.035 201 T CA -0.463 61.661 62.100 0.040 0.000 1.028 201 T CB 1.767 70.663 68.868 0.047 0.000 1.109 201 T HN 0.409 nan 8.240 nan 0.000 0.514 202 A N 0.660 123.489 122.820 0.015 0.000 1.975 202 A HA 0.278 4.598 4.320 -0.000 0.000 0.215 202 A C 2.110 179.703 177.584 0.014 0.000 1.170 202 A CA 0.327 52.372 52.037 0.014 0.000 0.656 202 A CB -0.764 18.238 19.000 0.005 0.000 0.821 202 A HN 0.819 nan 8.150 nan 0.000 0.449 203 L N -0.965 120.265 121.223 0.012 0.000 2.395 203 L HA 0.106 4.446 4.340 -0.000 0.000 0.218 203 L C 1.667 178.547 176.870 0.016 0.000 1.130 203 L CA 0.624 55.471 54.840 0.012 0.000 0.826 203 L CB -0.501 41.563 42.059 0.010 0.000 0.941 203 L HN 0.560 nan 8.230 nan 0.000 0.451 204 G N 1.742 110.555 108.800 0.022 0.000 2.221 204 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.265 204 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.265 204 G C 0.205 175.117 174.900 0.021 0.000 1.041 204 G CA 0.669 45.782 45.100 0.023 0.000 0.807 204 G HN 0.610 nan 8.290 nan 0.000 0.502 205 R N -2.219 118.296 120.500 0.026 0.000 2.741 205 R HA 0.798 5.138 4.340 -0.000 0.000 0.276 205 R C -0.144 176.175 176.300 0.032 0.000 1.028 205 R CA -0.481 55.633 56.100 0.022 0.000 0.865 205 R CB 0.240 30.548 30.300 0.014 0.000 1.268 205 R HN 1.208 nan 8.270 nan 0.000 0.475 206 A N 0.801 123.636 122.820 0.025 0.000 2.252 206 A HA 0.800 5.120 4.320 -0.000 0.000 0.305 206 A C -0.188 177.413 177.584 0.027 0.000 1.097 206 A CA -0.258 51.799 52.037 0.034 0.000 0.849 206 A CB 0.918 19.927 19.000 0.014 0.000 1.142 206 A HN 0.894 nan 8.150 nan 0.000 0.499 207 A N 0.496 123.336 122.820 0.033 0.000 2.304 207 A HA 0.597 4.917 4.320 -0.000 0.000 0.301 207 A C -0.124 177.472 177.584 0.020 0.000 1.132 207 A CA -0.536 51.518 52.037 0.028 0.000 0.819 207 A CB 0.206 19.227 19.000 0.036 0.000 1.094 207 A HN 0.736 nan 8.150 nan 0.000 0.492 208 E N 2.675 122.886 120.200 0.018 0.000 2.283 208 E HA 0.197 4.547 4.350 -0.000 0.000 0.278 208 E C -1.660 174.951 176.600 0.018 0.000 1.027 208 E CA -2.068 54.339 56.400 0.012 0.000 0.843 208 E CB 0.692 30.397 29.700 0.009 0.000 1.062 208 E HN 0.412 nan 8.360 nan 0.000 0.401 209 P HA -0.168 nan 4.420 nan 0.000 0.218 209 P C 1.403 178.725 177.300 0.037 0.000 1.146 209 P CA 0.711 63.816 63.100 0.008 0.000 0.813 209 P CB 0.338 32.016 31.700 -0.038 0.000 0.778 210 V N 0.587 120.518 119.914 0.028 0.000 2.626 210 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 210 V C 2.214 178.341 176.094 0.055 0.000 1.067 210 V CA 1.766 64.092 62.300 0.043 0.000 1.081 210 V CB -1.000 30.836 31.823 0.022 0.000 0.686 210 V HN 0.081 nan 8.190 nan 0.000 0.468 211 E N -0.555 119.673 120.200 0.046 0.000 2.204 211 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 211 E C 2.083 178.718 176.600 0.059 0.000 0.989 211 E CA 1.408 57.833 56.400 0.043 0.000 0.824 211 E CB 0.003 29.723 29.700 0.033 0.000 0.756 211 E HN 0.587 nan 8.360 nan 0.000 0.477 212 V N 0.272 120.242 119.914 0.094 0.000 2.725 212 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 212 V C 2.126 178.290 176.094 0.116 0.000 1.058 212 V CA 1.116 63.488 62.300 0.119 0.000 1.080 212 V CB 0.097 32.028 31.823 0.180 0.000 0.713 212 V HN 0.148 nan 8.190 nan 0.000 0.465 213 S N 1.164 116.979 115.700 0.191 0.000 2.382 213 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 213 S C 1.889 176.510 174.600 0.036 0.000 1.027 213 S CA 1.456 59.758 58.200 0.169 0.000 0.991 213 S CB -0.424 62.923 63.200 0.245 0.000 0.823 213 S HN 0.605 nan 8.310 nan 0.000 0.469 214 N N 1.442 120.169 118.700 0.044 0.000 2.205 214 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 214 N C 1.568 177.098 175.510 0.033 0.000 1.015 214 N CA 0.661 53.730 53.050 0.031 0.000 0.862 214 N CB -0.509 37.994 38.487 0.026 0.000 0.986 214 N HN 0.272 nan 8.380 nan 0.000 0.429 215 L N 0.661 121.896 121.223 0.021 0.000 2.109 215 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 215 L C 1.967 178.816 176.870 -0.036 0.000 1.086 215 L CA 1.029 55.886 54.840 0.027 0.000 0.760 215 L CB -0.497 41.582 42.059 0.033 0.000 0.910 215 L HN -0.141 nan 8.230 nan 0.000 0.437 216 V N -1.171 118.668 119.914 -0.125 0.000 2.343 216 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 216 V C 2.512 178.523 176.094 -0.138 0.000 1.051 216 V CA 1.603 63.774 62.300 -0.214 0.000 1.036 216 V CB -0.365 31.198 31.823 -0.432 0.000 0.654 216 V HN 0.319 nan 8.190 nan 0.000 0.451 217 V N -0.864 119.007 119.914 -0.072 0.000 2.295 217 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 217 V C 2.203 178.281 176.094 -0.027 0.000 1.049 217 V CA 2.472 64.748 62.300 -0.040 0.000 1.024 217 V CB -0.790 31.031 31.823 -0.003 0.000 0.648 217 V HN 0.670 nan 8.190 nan 0.000 0.447 218 Y N 0.587 120.828 120.300 -0.099 0.000 2.128 218 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 218 Y C 2.193 178.008 175.900 -0.142 0.000 1.154 218 Y CA 1.691 59.734 58.100 -0.096 0.000 1.149 218 Y CB -0.343 38.069 38.460 -0.080 0.000 0.976 218 Y HN 0.142 nan 8.280 nan 0.000 0.505 219 L N -0.452 120.582 121.223 -0.316 0.000 2.201 219 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 219 L C 2.648 179.328 176.870 -0.317 0.000 1.105 219 L CA 0.979 55.553 54.840 -0.443 0.000 0.775 219 L CB -0.820 40.991 42.059 -0.414 0.000 0.913 219 L HN 0.356 nan 8.230 nan 0.000 0.440 220 A N -0.289 122.397 122.820 -0.222 0.000 2.016 220 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 220 A C 1.587 179.080 177.584 -0.152 0.000 1.162 220 A CA 0.842 52.787 52.037 -0.152 0.000 0.662 220 A CB -0.349 18.587 19.000 -0.106 0.000 0.812 220 A HN 0.463 nan 8.150 nan 0.000 0.450 221 S N -0.094 115.492 115.700 -0.190 0.000 2.624 221 S HA 0.158 4.628 4.470 -0.000 0.000 0.263 221 S C 0.156 174.639 174.600 -0.195 0.000 1.287 221 S CA -0.003 58.097 58.200 -0.167 0.000 0.990 221 S CB 0.567 63.682 63.200 -0.140 0.000 0.950 221 S HN 0.333 nan 8.310 nan 0.000 0.561 222 D N 0.512 120.831 120.400 -0.136 0.000 2.363 222 D HA -0.002 4.638 4.640 -0.000 0.000 0.220 222 D C 1.094 177.324 176.300 -0.116 0.000 0.994 222 D CA 0.581 54.514 54.000 -0.112 0.000 0.890 222 D CB -0.164 40.592 40.800 -0.072 0.000 0.906 222 D HN 0.746 nan 8.370 nan 0.000 0.530 223 E N 0.289 120.399 120.200 -0.151 0.000 2.515 223 E HA -0.058 4.292 4.350 -0.000 0.000 0.201 223 E C 1.064 177.535 176.600 -0.215 0.000 1.071 223 E CA 0.416 56.758 56.400 -0.096 0.000 0.880 223 E CB 0.079 29.794 29.700 0.024 0.000 0.828 223 E HN 0.128 nan 8.360 nan 0.000 0.540 224 S N -0.895 114.568 115.700 -0.395 0.000 2.754 224 S HA 0.067 4.537 4.470 -0.000 0.000 0.247 224 S C 1.474 176.005 174.600 -0.115 0.000 1.031 224 S CA -0.072 57.907 58.200 -0.369 0.000 1.014 224 S CB 0.370 63.102 63.200 -0.779 0.000 0.918 224 S HN 0.162 nan 8.310 nan 0.000 0.519 225 S N 0.650 116.321 115.700 -0.049 0.000 2.423 225 S HA -0.202 4.268 4.470 -0.000 0.000 0.238 225 S C 1.080 175.752 174.600 0.120 0.000 1.028 225 S CA 0.937 59.149 58.200 0.021 0.000 1.000 225 S CB -0.799 62.422 63.200 0.036 0.000 0.797 225 S HN 0.668 nan 8.310 nan 0.000 0.487 226 Y N 1.732 122.037 120.300 0.007 0.000 2.507 226 Y HA 0.485 5.035 4.550 -0.000 0.000 0.254 226 Y C 0.164 176.099 175.900 0.058 0.000 1.171 226 Y CA -0.948 57.169 58.100 0.029 0.000 1.238 226 Y CB 0.335 38.816 38.460 0.034 0.000 1.148 226 Y HN 0.172 nan 8.280 nan 0.000 0.525 227 S N 0.348 116.082 115.700 0.057 0.000 2.433 227 S HA 0.538 5.008 4.470 -0.000 0.000 0.310 227 S C -0.396 174.225 174.600 0.036 0.000 1.097 227 S CA -0.332 57.926 58.200 0.097 0.000 1.103 227 S CB 1.354 64.760 63.200 0.344 0.000 0.992 227 S HN 0.227 nan 8.310 nan 0.000 0.469 228 T N 1.298 115.853 114.554 0.001 0.000 2.982 228 T HA 0.545 4.895 4.350 -0.000 0.000 0.321 228 T C 0.563 175.269 174.700 0.010 0.000 1.229 228 T CA 0.460 62.558 62.100 -0.004 0.000 1.044 228 T CB 0.880 69.712 68.868 -0.061 0.000 1.184 228 T HN 1.072 nan 8.240 nan 0.000 0.477 229 G N 1.725 110.545 108.800 0.033 0.000 2.155 229 G HA2 0.039 3.999 3.960 -0.000 0.000 0.257 229 G HA3 0.039 3.999 3.960 -0.000 0.000 0.257 229 G C 0.307 175.236 174.900 0.049 0.000 0.983 229 G CA 0.407 45.524 45.100 0.028 0.000 0.676 229 G HN 1.282 nan 8.290 nan 0.000 0.528 230 A N -0.634 122.256 122.820 0.116 0.000 2.281 230 A HA 0.810 5.130 4.320 -0.000 0.000 0.329 230 A C 0.028 177.711 177.584 0.163 0.000 1.122 230 A CA -0.431 51.657 52.037 0.084 0.000 0.850 230 A CB 0.893 19.912 19.000 0.031 0.000 1.207 230 A HN 0.373 nan 8.150 nan 0.000 0.495 231 E N 0.277 120.462 120.200 -0.024 0.000 2.134 231 E HA 0.431 4.781 4.350 -0.000 0.000 0.278 231 E C -1.768 174.762 176.600 -0.116 0.000 0.959 231 E CA 0.102 56.519 56.400 0.027 0.000 0.783 231 E CB 1.022 30.594 29.700 -0.214 0.000 1.095 231 E HN 0.423 nan 8.360 nan 0.000 0.399 232 F N 2.595 122.613 119.950 0.113 0.000 2.332 232 F HA 0.234 4.761 4.527 -0.000 0.000 0.368 232 F C -0.166 175.692 175.800 0.097 0.000 1.110 232 F CA -0.888 57.159 58.000 0.078 0.000 1.087 232 F CB 0.899 39.948 39.000 0.081 0.000 1.235 232 F HN 0.147 nan 8.300 nan 0.000 0.470 233 V N 4.434 124.402 119.914 0.090 0.000 2.432 233 V HA 0.385 4.505 4.120 -0.000 0.000 0.275 233 V C -0.235 175.893 176.094 0.057 0.000 1.043 233 V CA -0.675 61.661 62.300 0.059 0.000 0.925 233 V CB 1.689 33.479 31.823 -0.055 0.000 0.985 233 V HN 0.468 nan 8.190 nan 0.000 0.466 234 V N 5.415 125.366 119.914 0.062 0.000 2.467 234 V HA 0.457 4.577 4.120 -0.000 0.000 0.260 234 V C -0.155 175.948 176.094 0.016 0.000 0.963 234 V CA -0.270 62.055 62.300 0.042 0.000 0.856 234 V CB 1.157 33.019 31.823 0.065 0.000 1.087 234 V HN 1.062 nan 8.190 nan 0.000 0.467 235 D N 2.847 123.237 120.400 -0.018 0.000 2.582 235 D HA 0.242 4.882 4.640 -0.000 0.000 0.246 235 D C 1.254 177.526 176.300 -0.046 0.000 1.334 235 D CA 0.396 54.363 54.000 -0.055 0.000 0.805 235 D CB 0.466 41.190 40.800 -0.126 0.000 1.087 235 D HN 0.971 nan 8.370 nan 0.000 0.499 236 G N 0.199 108.987 108.800 -0.021 0.000 2.187 236 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.261 236 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.261 236 G C 1.227 176.116 174.900 -0.020 0.000 1.000 236 G CA 0.746 45.840 45.100 -0.011 0.000 0.718 236 G HN 1.498 nan 8.290 nan 0.000 0.519 237 G N -2.881 105.896 108.800 -0.039 0.000 2.179 237 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.220 237 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.220 237 G C 1.289 176.154 174.900 -0.058 0.000 0.990 237 G CA 1.312 46.388 45.100 -0.041 0.000 0.646 237 G HN 1.391 nan 8.290 nan 0.000 0.517 238 T N 0.912 115.414 114.554 -0.086 0.000 2.624 238 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 238 T C 2.680 177.311 174.700 -0.116 0.000 1.041 238 T CA 3.290 65.321 62.100 -0.115 0.000 1.159 238 T CB -0.560 68.156 68.868 -0.252 0.000 0.863 238 T HN 1.320 nan 8.240 nan 0.000 0.434 239 V N -0.057 119.779 119.914 -0.130 0.000 3.380 239 V HA 0.376 4.496 4.120 -0.000 0.000 0.268 239 V C 2.265 178.307 176.094 -0.086 0.000 1.168 239 V CA 0.938 63.171 62.300 -0.111 0.000 1.156 239 V CB -1.237 30.511 31.823 -0.125 0.000 0.785 239 V HN 0.424 nan 8.190 nan 0.000 0.487 240 A N 0.429 123.203 122.820 -0.075 0.000 2.208 240 A HA 0.596 4.915 4.320 -0.000 0.000 0.209 240 A C 1.313 178.868 177.584 -0.048 0.000 1.161 240 A CA 0.778 52.780 52.037 -0.058 0.000 0.782 240 A CB -0.569 18.401 19.000 -0.050 0.000 0.816 240 A HN 0.782 nan 8.150 nan 0.000 0.477 241 G N -1.273 107.491 108.800 -0.060 0.000 2.644 241 G HA2 0.560 4.520 3.960 -0.000 0.000 0.307 241 G HA3 0.560 4.520 3.960 -0.000 0.000 0.307 241 G C -0.785 174.039 174.900 -0.126 0.000 1.250 241 G CA -0.792 44.266 45.100 -0.070 0.000 0.996 241 G HN 0.155 nan 8.290 nan 0.000 0.489 242 L N 0.797 121.892 121.223 -0.214 0.000 2.325 242 L HA 0.549 4.889 4.340 -0.000 0.000 0.279 242 L C 0.948 177.478 176.870 -0.567 0.000 1.054 242 L CA -0.895 53.768 54.840 -0.295 0.000 0.804 242 L CB 1.770 43.719 42.059 -0.183 0.000 1.200 242 L HN 0.607 nan 8.230 nan 0.000 0.436 243 A N 3.226 125.869 122.820 -0.294 0.000 2.515 243 A HA 0.215 4.535 4.320 -0.000 0.000 0.263 243 A C -0.362 177.105 177.584 -0.194 0.000 1.096 243 A CA 0.019 51.933 52.037 -0.205 0.000 0.769 243 A CB -0.567 18.401 19.000 -0.054 0.000 1.040 243 A HN 0.638 nan 8.150 nan 0.000 0.505 244 H N 1.823 120.911 119.070 0.030 0.000 2.676 244 H HA 0.443 4.999 4.556 -0.000 0.000 0.352 244 H C -0.047 175.295 175.328 0.024 0.000 1.193 244 H CA -0.992 55.071 56.048 0.024 0.000 1.243 244 H CB 1.128 30.901 29.762 0.020 0.000 1.751 244 H HN 0.690 nan 8.280 nan 0.000 0.567 245 N N 0.000 118.798 118.700 0.164 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.103 53.050 0.088 0.000 0.885 245 N CB 0.000 38.524 38.487 0.062 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667