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 1kqn_1_A DATA FIRST_RESID 6 DATA SEQUENCE KTEVVLLACG SFNPITNMHL RLFELAKDYM NGTGRYTVVK GIISPVGDAY DATA SEQUENCE KKKGLIPAYH RVIMAELATK NSKWVEVDTW ESLQKEWKET LKVLRHHQEK DATA SEQUENCE LEAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XAVPKVKLLC DATA SEQUENCE GADLLESFAV PNLWKSEDIT QIVANYGLIC VTRAGNDAQK FIYESDVLWK DATA SEQUENCE HRSNIHVVNE WIANDISSTK IRRALRRGQS IRYLVPDLVQ EYIEKHNLYS DATA SEQUENCE SESEDRNAGV ILAPLQRNTA 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.594 176.600 -0.010 0.000 0.988 6 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 6 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 7 T N 2.821 117.380 114.554 0.008 0.000 2.761 7 T HA 0.120 4.472 4.350 0.003 0.000 0.296 7 T C -0.234 174.571 174.700 0.176 0.000 0.934 7 T CA -0.210 61.958 62.100 0.114 0.000 1.091 7 T CB 0.466 69.456 68.868 0.203 0.000 0.896 7 T HN 0.322 nan 8.240 nan 0.000 0.515 8 E N 2.033 122.299 120.200 0.111 0.000 2.373 8 E HA 0.370 4.721 4.350 0.003 0.000 0.267 8 E C -0.525 176.137 176.600 0.103 0.000 1.032 8 E CA -0.376 56.081 56.400 0.095 0.000 0.889 8 E CB 0.931 30.671 29.700 0.066 0.000 0.984 8 E HN 0.255 nan 8.360 nan 0.000 0.425 9 V N 2.950 122.914 119.914 0.084 0.000 2.876 9 V HA 0.342 4.464 4.120 0.003 0.000 0.312 9 V C -0.512 175.632 176.094 0.084 0.000 1.085 9 V CA -0.865 61.469 62.300 0.057 0.000 0.945 9 V CB 2.297 34.099 31.823 -0.035 0.000 1.017 9 V HN 0.368 nan 8.190 nan 0.000 0.428 10 V N 4.656 124.624 119.914 0.090 0.000 2.487 10 V HA 0.471 4.592 4.120 0.003 0.000 0.298 10 V C -0.398 175.763 176.094 0.110 0.000 1.028 10 V CA -0.502 61.873 62.300 0.124 0.000 0.860 10 V CB 1.726 33.612 31.823 0.105 0.000 0.991 10 V HN 0.615 nan 8.190 nan 0.000 0.427 11 L N 5.781 127.109 121.223 0.174 0.000 2.265 11 L HA 0.518 4.860 4.340 0.003 0.000 0.288 11 L C -0.557 176.384 176.870 0.117 0.000 1.058 11 L CA -0.436 54.473 54.840 0.114 0.000 0.809 11 L CB 1.275 43.420 42.059 0.143 0.000 1.179 11 L HN 0.466 nan 8.230 nan 0.000 0.429 12 L N 4.314 125.547 121.223 0.017 0.000 2.298 12 L HA 0.696 5.038 4.340 0.003 0.000 0.284 12 L C -0.175 176.697 176.870 0.002 0.000 1.013 12 L CA -0.132 54.704 54.840 -0.007 0.000 0.824 12 L CB 1.436 43.425 42.059 -0.118 0.000 1.221 12 L HN 0.614 nan 8.230 nan 0.000 0.418 13 A N 5.095 127.980 122.820 0.109 0.000 2.256 13 A HA 0.579 4.901 4.320 0.003 0.000 0.317 13 A C -0.489 177.251 177.584 0.260 0.000 1.318 13 A CA -0.442 51.685 52.037 0.150 0.000 0.894 13 A CB 0.153 19.286 19.000 0.222 0.000 1.165 13 A HN 0.779 nan 8.150 nan 0.000 0.525 14 C N 2.372 121.760 119.300 0.146 0.000 2.347 14 C HA 0.871 5.333 4.460 0.003 0.000 0.353 14 C C 1.028 176.012 174.990 -0.010 0.000 1.273 14 C CA 0.567 59.659 59.018 0.124 0.000 1.861 14 C CB 0.028 27.821 27.740 0.088 0.000 2.420 14 C HN 1.155 nan 8.230 nan 0.000 0.542 15 G N 1.976 110.702 108.800 -0.122 0.000 2.495 15 G HA2 0.402 4.364 3.960 0.003 0.000 0.294 15 G HA3 0.402 4.364 3.960 0.003 0.000 0.294 15 G C 0.238 174.798 174.900 -0.566 0.000 1.397 15 G CA -0.109 44.652 45.100 -0.565 0.000 0.790 15 G HN 0.436 nan 8.290 nan 0.000 0.486 16 S N -1.020 114.359 115.700 -0.535 0.000 2.377 16 S HA 0.140 4.612 4.470 0.003 0.000 0.223 16 S C 0.794 175.321 174.600 -0.121 0.000 1.030 16 S CA 0.902 58.966 58.200 -0.226 0.000 0.970 16 S CB -0.516 62.635 63.200 -0.083 0.000 0.830 16 S HN 0.875 nan 8.310 nan 0.000 0.473 17 F N 1.400 121.277 119.950 -0.121 0.000 2.891 17 F HA -0.180 4.348 4.527 0.003 0.000 0.272 17 F C 0.284 176.071 175.800 -0.021 0.000 1.004 17 F CA -0.056 57.825 58.000 -0.198 0.000 0.938 17 F CB -1.857 37.010 39.000 -0.223 0.000 0.939 17 F HN 0.149 nan 8.300 nan 0.000 0.833 18 N N 1.843 120.617 118.700 0.124 0.000 2.990 18 N HA 0.340 5.081 4.740 0.003 0.000 0.288 18 N C -2.629 172.904 175.510 0.038 0.000 1.624 18 N CA -1.897 51.264 53.050 0.186 0.000 0.961 18 N CB 1.026 39.611 38.487 0.164 0.000 1.259 18 N HN 0.104 nan 8.380 nan 0.000 0.489 19 P HA 0.318 nan 4.420 nan 0.000 0.288 19 P C -0.125 177.299 177.300 0.208 0.000 1.297 19 P CA -0.776 62.434 63.100 0.183 0.000 0.864 19 P CB 1.925 33.756 31.700 0.219 0.000 1.237 20 I N 0.844 121.535 120.570 0.202 0.000 2.752 20 I HA 0.115 4.287 4.170 0.003 0.000 0.287 20 I C 0.469 176.775 176.117 0.315 0.000 1.188 20 I CA 0.925 62.376 61.300 0.251 0.000 1.427 20 I CB 0.576 38.597 38.000 0.036 0.000 1.365 20 I HN 0.529 nan 8.210 nan 0.000 0.585 21 T N 2.389 117.253 114.554 0.516 0.000 2.831 21 T HA 0.347 4.698 4.350 0.003 0.000 0.287 21 T C 0.752 175.541 174.700 0.148 0.000 1.070 21 T CA -0.815 61.414 62.100 0.214 0.000 1.010 21 T CB 1.149 70.075 68.868 0.096 0.000 1.264 21 T HN 0.559 nan 8.240 nan 0.000 0.532 22 N N 0.037 118.782 118.700 0.075 0.000 2.289 22 N HA -0.063 4.678 4.740 0.003 0.000 0.184 22 N C 1.702 177.241 175.510 0.048 0.000 1.016 22 N CA 0.785 53.875 53.050 0.067 0.000 0.872 22 N CB -0.533 37.990 38.487 0.061 0.000 0.973 22 N HN 0.560 nan 8.380 nan 0.000 0.433 23 M N 0.574 120.160 119.600 -0.024 0.000 2.117 23 M HA -0.156 4.326 4.480 0.003 0.000 0.262 23 M C 1.234 177.500 176.300 -0.058 0.000 1.065 23 M CA 1.714 56.963 55.300 -0.085 0.000 1.114 23 M CB -0.632 31.856 32.600 -0.187 0.000 1.361 23 M HN 0.210 nan 8.290 nan 0.000 0.408 24 H N -0.067 119.091 119.070 0.147 0.000 2.387 24 H HA -0.058 4.500 4.556 0.003 0.000 0.299 24 H C 2.104 177.597 175.328 0.275 0.000 1.090 24 H CA 1.720 57.914 56.048 0.242 0.000 1.332 24 H CB -0.159 29.823 29.762 0.367 0.000 1.386 24 H HN 0.354 nan 8.280 nan 0.000 0.516 25 L N -0.127 121.257 121.223 0.268 0.000 2.072 25 L HA -0.126 4.216 4.340 0.003 0.000 0.205 25 L C 2.507 179.520 176.870 0.237 0.000 1.079 25 L CA 0.721 55.679 54.840 0.196 0.000 0.752 25 L CB -0.197 41.908 42.059 0.077 0.000 0.906 25 L HN 0.192 nan 8.230 nan 0.000 0.436 26 R N 0.111 120.714 120.500 0.172 0.000 2.091 26 R HA -0.176 4.166 4.340 0.003 0.000 0.238 26 R C 2.198 178.602 176.300 0.174 0.000 1.136 26 R CA 1.286 57.476 56.100 0.151 0.000 0.959 26 R CB -1.152 29.201 30.300 0.087 0.000 0.856 26 R HN 0.216 nan 8.270 nan 0.000 0.437 27 L N 0.104 121.419 121.223 0.154 0.000 2.021 27 L HA -0.205 4.137 4.340 0.003 0.000 0.215 27 L C 2.169 179.100 176.870 0.101 0.000 1.074 27 L CA 1.798 56.687 54.840 0.082 0.000 0.760 27 L CB -0.578 41.511 42.059 0.049 0.000 0.889 27 L HN 0.031 nan 8.230 nan 0.000 0.433 28 F N -0.616 119.418 119.950 0.140 0.000 2.113 28 F HA -0.166 4.363 4.527 0.003 0.000 0.297 28 F C 2.501 178.545 175.800 0.407 0.000 1.103 28 F CA 1.242 59.387 58.000 0.243 0.000 1.248 28 F CB -0.505 38.526 39.000 0.052 0.000 0.999 28 F HN 0.068 nan 8.300 nan 0.000 0.475 29 E N 0.586 121.099 120.200 0.521 0.000 2.049 29 E HA -0.229 4.122 4.350 0.003 0.000 0.198 29 E C 2.491 179.227 176.600 0.228 0.000 1.007 29 E CA 1.292 57.920 56.400 0.380 0.000 0.809 29 E CB -0.985 28.875 29.700 0.266 0.000 0.749 29 E HN 0.385 nan 8.360 nan 0.000 0.450 30 L N 0.361 121.688 121.223 0.174 0.000 1.989 30 L HA -0.219 4.123 4.340 0.003 0.000 0.211 30 L C 2.559 179.501 176.870 0.120 0.000 1.071 30 L CA 1.452 56.363 54.840 0.118 0.000 0.749 30 L CB -0.579 41.517 42.059 0.063 0.000 0.890 30 L HN 0.101 nan 8.230 nan 0.000 0.431 31 A N -0.364 122.514 122.820 0.097 0.000 1.972 31 A HA -0.250 4.072 4.320 0.003 0.000 0.219 31 A C 2.392 180.046 177.584 0.117 0.000 1.169 31 A CA 1.934 54.015 52.037 0.073 0.000 0.635 31 A CB -0.436 18.562 19.000 -0.004 0.000 0.810 31 A HN 0.366 nan 8.150 nan 0.000 0.446 32 K N -0.506 119.968 120.400 0.123 0.000 2.025 32 K HA -0.186 4.136 4.320 0.003 0.000 0.207 32 K C 1.375 177.962 176.600 -0.022 0.000 1.049 32 K CA 1.610 57.882 56.287 -0.025 0.000 0.933 32 K CB -0.250 32.090 32.500 -0.266 0.000 0.714 32 K HN 0.309 nan 8.250 nan 0.000 0.438 33 D N -0.118 120.299 120.400 0.029 0.000 2.104 33 D HA -0.201 4.441 4.640 0.003 0.000 0.194 33 D C 1.718 178.060 176.300 0.069 0.000 0.994 33 D CA 1.159 55.180 54.000 0.035 0.000 0.830 33 D CB -0.400 40.442 40.800 0.070 0.000 0.959 33 D HN 0.305 nan 8.370 nan 0.000 0.452 34 Y N 0.709 121.009 120.300 0.001 0.000 2.114 34 Y HA -0.240 4.311 4.550 0.002 0.000 0.284 34 Y C 2.218 178.117 175.900 -0.002 0.000 1.143 34 Y CA 1.589 59.694 58.100 0.008 0.000 1.135 34 Y CB -0.138 38.324 38.460 0.004 0.000 0.980 34 Y HN -0.152 nan 8.280 nan 0.000 0.499 35 M N 0.487 120.154 119.600 0.111 0.000 2.117 35 M HA -0.225 4.257 4.480 0.003 0.000 0.262 35 M C 1.735 178.035 176.300 -0.001 0.000 1.065 35 M CA 1.428 56.726 55.300 -0.003 0.000 1.114 35 M CB -1.393 31.166 32.600 -0.068 0.000 1.361 35 M HN 0.364 nan 8.290 nan 0.000 0.408 36 N N 0.370 119.053 118.700 -0.029 0.000 2.244 36 N HA -0.049 4.692 4.740 0.003 0.000 0.183 36 N C 1.795 177.266 175.510 -0.065 0.000 1.016 36 N CA 1.474 54.502 53.050 -0.036 0.000 0.866 36 N CB -0.622 37.825 38.487 -0.067 0.000 0.980 36 N HN 0.466 nan 8.380 nan 0.000 0.430 37 G N 0.077 108.817 108.800 -0.101 0.000 2.509 37 G HA2 -0.191 3.771 3.960 0.003 0.000 0.218 37 G HA3 -0.191 3.771 3.960 0.003 0.000 0.218 37 G C 1.479 176.283 174.900 -0.159 0.000 1.124 37 G CA 1.433 46.463 45.100 -0.117 0.000 0.776 37 G HN 0.479 nan 8.290 nan 0.000 0.547 38 T N -2.606 111.825 114.554 -0.206 0.000 3.072 38 T HA 0.294 4.645 4.350 0.003 0.000 0.266 38 T C 2.142 176.765 174.700 -0.128 0.000 1.127 38 T CA 0.988 62.976 62.100 -0.187 0.000 1.107 38 T CB -0.150 68.626 68.868 -0.154 0.000 0.910 38 T HN 1.221 nan 8.240 nan 0.000 0.513 39 G N 2.690 111.428 108.800 -0.104 0.000 2.212 39 G HA2 -0.378 3.584 3.960 0.003 0.000 0.266 39 G HA3 -0.378 3.584 3.960 0.003 0.000 0.266 39 G C 1.010 175.830 174.900 -0.132 0.000 0.978 39 G CA 0.426 45.468 45.100 -0.096 0.000 0.632 39 G HN 0.750 nan 8.290 nan 0.000 0.537 40 R N -1.101 119.271 120.500 -0.214 0.000 2.437 40 R HA 0.535 4.877 4.340 0.003 0.000 0.257 40 R C 0.226 176.229 176.300 -0.496 0.000 0.927 40 R CA -0.188 55.686 56.100 -0.377 0.000 1.078 40 R CB 0.344 30.336 30.300 -0.513 0.000 1.161 40 R HN 0.409 nan 8.270 nan 0.000 0.529 41 Y N -0.172 120.087 120.300 -0.068 0.000 2.605 41 Y HA 0.461 5.012 4.550 0.003 0.000 0.343 41 Y C -0.184 175.681 175.900 -0.058 0.000 1.036 41 Y CA -1.211 56.854 58.100 -0.058 0.000 1.065 41 Y CB 2.842 41.258 38.460 -0.074 0.000 1.288 41 Y HN -0.253 nan 8.280 nan 0.000 0.481 42 T N 1.743 116.387 114.554 0.150 0.000 2.985 42 T HA 0.281 4.633 4.350 0.003 0.000 0.315 42 T C -1.154 173.568 174.700 0.036 0.000 1.001 42 T CA -0.593 61.537 62.100 0.050 0.000 1.016 42 T CB 0.680 69.564 68.868 0.026 0.000 0.993 42 T HN 0.306 nan 8.240 nan 0.000 0.454 43 V N 5.007 124.912 119.914 -0.015 0.000 2.415 43 V HA 0.062 4.183 4.120 0.003 0.000 0.267 43 V C 1.627 177.719 176.094 -0.004 0.000 1.042 43 V CA 0.180 62.470 62.300 -0.017 0.000 1.000 43 V CB 0.591 32.356 31.823 -0.097 0.000 1.015 43 V HN 0.856 nan 8.190 nan 0.000 0.478 44 V N 1.881 121.843 119.914 0.080 0.000 3.471 44 V HA 0.407 4.529 4.120 0.003 0.000 0.258 44 V C 0.592 176.814 176.094 0.213 0.000 1.192 44 V CA 0.641 63.004 62.300 0.106 0.000 1.116 44 V CB -0.299 31.576 31.823 0.086 0.000 0.792 44 V HN 0.758 nan 8.190 nan 0.000 0.459 45 K N -0.497 120.096 120.400 0.322 0.000 2.610 45 K HA 0.557 4.878 4.320 0.003 0.000 0.278 45 K C -0.952 175.903 176.600 0.426 0.000 0.964 45 K CA 0.007 56.525 56.287 0.385 0.000 0.859 45 K CB 2.070 34.683 32.500 0.189 0.000 1.434 45 K HN 0.328 nan 8.250 nan 0.000 0.410 46 G N 2.588 111.503 108.800 0.191 0.000 2.452 46 G HA2 0.720 4.682 3.960 0.003 0.000 0.324 46 G HA3 0.720 4.682 3.960 0.003 0.000 0.324 46 G C -1.040 173.803 174.900 -0.095 0.000 1.214 46 G CA -0.626 44.518 45.100 0.072 0.000 0.947 46 G HN 0.412 nan 8.290 nan 0.000 0.478 47 I N 1.931 122.572 120.570 0.118 0.000 2.478 47 I HA 0.331 4.502 4.170 0.003 0.000 0.287 47 I C -0.550 175.594 176.117 0.045 0.000 1.042 47 I CA -0.612 60.668 61.300 -0.033 0.000 1.067 47 I CB 2.288 40.249 38.000 -0.065 0.000 1.233 47 I HN 0.202 nan 8.210 nan 0.000 0.431 48 I N 4.690 125.167 120.570 -0.156 0.000 2.315 48 I HA 0.227 4.399 4.170 0.003 0.000 0.291 48 I C 0.186 176.224 176.117 -0.131 0.000 1.006 48 I CA -0.107 61.065 61.300 -0.213 0.000 1.265 48 I CB 1.676 39.328 38.000 -0.580 0.000 1.387 48 I HN 0.462 nan 8.210 nan 0.000 0.475 49 S N 8.420 124.157 115.700 0.061 0.000 2.542 49 S HA 0.467 4.939 4.470 0.003 0.000 0.245 49 S C -2.548 172.211 174.600 0.265 0.000 1.325 49 S CA -1.485 56.798 58.200 0.138 0.000 1.176 49 S CB 0.683 63.972 63.200 0.150 0.000 1.045 49 S HN 0.232 nan 8.310 nan 0.000 0.481 50 P HA 0.093 nan 4.420 nan 0.000 0.271 50 P C -0.307 177.082 177.300 0.149 0.000 1.216 50 P CA -0.316 62.958 63.100 0.289 0.000 0.776 50 P CB 0.729 32.533 31.700 0.173 0.000 0.881 51 V N 3.717 123.690 119.914 0.098 0.000 2.775 51 V HA 0.415 4.537 4.120 0.003 0.000 0.299 51 V C 0.894 177.040 176.094 0.086 0.000 1.062 51 V CA 0.231 62.559 62.300 0.046 0.000 1.063 51 V CB 0.602 32.373 31.823 -0.087 0.000 0.994 51 V HN 0.722 nan 8.190 nan 0.000 0.483 52 G N 3.471 112.323 108.800 0.087 0.000 2.606 52 G HA2 0.108 4.069 3.960 0.003 0.000 0.252 52 G HA3 0.108 4.069 3.960 0.003 0.000 0.252 52 G C 0.522 175.504 174.900 0.137 0.000 1.206 52 G CA -0.084 45.061 45.100 0.075 0.000 0.861 52 G HN 0.820 nan 8.290 nan 0.000 0.561 53 D N 0.845 121.303 120.400 0.096 0.000 2.263 53 D HA -0.114 4.527 4.640 0.003 0.000 0.208 53 D C 2.539 178.899 176.300 0.100 0.000 0.971 53 D CA 1.197 55.255 54.000 0.096 0.000 0.867 53 D CB -0.032 40.803 40.800 0.058 0.000 0.929 53 D HN 0.405 nan 8.370 nan 0.000 0.492 54 A N 0.273 123.162 122.820 0.116 0.000 2.178 54 A HA -0.210 4.112 4.320 0.003 0.000 0.218 54 A C 1.900 179.566 177.584 0.136 0.000 1.157 54 A CA 0.578 52.684 52.037 0.116 0.000 0.689 54 A CB -0.755 18.328 19.000 0.138 0.000 0.787 54 A HN 0.262 nan 8.150 nan 0.000 0.465 55 Y N 0.181 120.498 120.300 0.029 0.000 2.224 55 Y HA -0.174 4.377 4.550 0.003 0.000 0.289 55 Y C 0.937 176.690 175.900 -0.245 0.000 1.146 55 Y CA 1.897 59.856 58.100 -0.235 0.000 1.182 55 Y CB 0.184 38.576 38.460 -0.114 0.000 0.983 55 Y HN 0.376 nan 8.280 nan 0.000 0.524 56 K N 0.347 120.681 120.400 -0.111 0.000 3.339 56 K HA -0.264 4.058 4.320 0.003 0.000 0.299 56 K C 0.093 176.549 176.600 -0.240 0.000 1.270 56 K CA 1.015 57.198 56.287 -0.172 0.000 0.875 56 K CB -1.842 30.535 32.500 -0.204 0.000 1.298 56 K HN 0.528 nan 8.250 nan 0.000 0.485 57 K N 2.322 122.575 120.400 -0.244 0.000 2.436 57 K HA 0.035 4.356 4.320 0.003 0.000 0.275 57 K C 0.332 176.885 176.600 -0.078 0.000 0.999 57 K CA 0.054 56.220 56.287 -0.202 0.000 0.980 57 K CB 0.488 32.974 32.500 -0.024 0.000 0.919 57 K HN 0.100 nan 8.250 nan 0.000 0.484 58 K N 2.291 122.644 120.400 -0.079 0.000 2.489 58 K HA -0.026 4.296 4.320 0.003 0.000 0.278 58 K C 0.642 177.247 176.600 0.009 0.000 1.000 58 K CA 1.300 57.566 56.287 -0.035 0.000 1.012 58 K CB 0.102 32.579 32.500 -0.039 0.000 0.903 58 K HN 0.802 nan 8.250 nan 0.000 0.485 59 G N 2.843 111.660 108.800 0.029 0.000 2.175 59 G HA2 -0.288 3.673 3.960 0.003 0.000 0.265 59 G HA3 -0.288 3.673 3.960 0.003 0.000 0.265 59 G C -0.206 174.762 174.900 0.114 0.000 0.979 59 G CA 0.374 45.518 45.100 0.072 0.000 0.663 59 G HN 0.547 nan 8.290 nan 0.000 0.533 60 L N 2.150 123.428 121.223 0.092 0.000 2.385 60 L HA 0.588 4.930 4.340 0.003 0.000 0.281 60 L C 1.101 178.041 176.870 0.118 0.000 1.106 60 L CA -0.827 54.086 54.840 0.123 0.000 0.856 60 L CB 0.119 42.245 42.059 0.112 0.000 1.186 60 L HN 0.363 nan 8.230 nan 0.000 0.453 61 I N 3.684 124.341 120.570 0.146 0.000 3.021 61 I HA 0.489 4.661 4.170 0.003 0.000 0.303 61 I C -2.052 174.136 176.117 0.119 0.000 1.044 61 I CA -2.319 59.040 61.300 0.098 0.000 1.266 61 I CB 0.001 38.004 38.000 0.004 0.000 1.447 61 I HN 0.460 nan 8.210 nan 0.000 0.593 62 P HA -0.080 nan 4.420 nan 0.000 0.263 62 P C 0.163 177.534 177.300 0.118 0.000 1.168 62 P CA 0.527 63.694 63.100 0.112 0.000 0.759 62 P CB 0.694 32.453 31.700 0.099 0.000 0.782 63 A N 3.388 126.263 122.820 0.092 0.000 1.940 63 A HA -0.258 4.064 4.320 0.003 0.000 0.219 63 A C 1.966 179.594 177.584 0.072 0.000 1.176 63 A CA 1.541 53.630 52.037 0.087 0.000 0.631 63 A CB -1.794 17.249 19.000 0.072 0.000 0.814 63 A HN 0.620 nan 8.150 nan 0.000 0.446 64 Y N 0.346 120.600 120.300 -0.077 0.000 2.165 64 Y HA -0.265 4.287 4.550 0.003 0.000 0.286 64 Y C 2.566 178.394 175.900 -0.119 0.000 1.155 64 Y CA 2.159 60.180 58.100 -0.132 0.000 1.164 64 Y CB -0.350 37.983 38.460 -0.212 0.000 0.978 64 Y HN 0.499 nan 8.280 nan 0.000 0.513 65 H N -0.301 118.768 119.070 -0.002 0.000 2.326 65 H HA -0.048 4.509 4.556 0.003 0.000 0.301 65 H C 2.370 177.626 175.328 -0.121 0.000 1.081 65 H CA 1.753 57.768 56.048 -0.054 0.000 1.334 65 H CB -0.193 29.604 29.762 0.059 0.000 1.385 65 H HN 0.346 nan 8.280 nan 0.000 0.504 66 R N 0.109 120.667 120.500 0.097 0.000 2.105 66 R HA -0.081 4.261 4.340 0.003 0.000 0.239 66 R C 2.478 178.741 176.300 -0.062 0.000 1.135 66 R CA 1.057 57.195 56.100 0.063 0.000 0.967 66 R CB -0.281 30.098 30.300 0.131 0.000 0.861 66 R HN 0.065 nan 8.270 nan 0.000 0.442 67 V N 1.320 121.160 119.914 -0.123 0.000 2.307 67 V HA -0.229 3.892 4.120 0.003 0.000 0.245 67 V C 2.231 178.145 176.094 -0.301 0.000 1.045 67 V CA 1.696 63.876 62.300 -0.201 0.000 1.024 67 V CB -0.306 31.395 31.823 -0.204 0.000 0.651 67 V HN 0.268 nan 8.190 nan 0.000 0.449 68 I N -0.781 119.537 120.570 -0.419 0.000 2.226 68 I HA -0.319 3.853 4.170 0.003 0.000 0.245 68 I C 2.502 178.343 176.117 -0.460 0.000 1.100 68 I CA 1.787 62.789 61.300 -0.496 0.000 1.374 68 I CB -0.270 37.334 38.000 -0.660 0.000 1.057 68 I HN 0.286 nan 8.210 nan 0.000 0.413 69 M N 0.083 119.439 119.600 -0.406 0.000 2.149 69 M HA -0.215 4.267 4.480 0.003 0.000 0.261 69 M C 2.497 178.666 176.300 -0.217 0.000 1.064 69 M CA 2.002 57.132 55.300 -0.283 0.000 1.102 69 M CB -0.516 32.019 32.600 -0.108 0.000 1.369 69 M HN 0.321 nan 8.290 nan 0.000 0.408 70 A N 0.179 122.857 122.820 -0.237 0.000 1.969 70 A HA -0.139 4.183 4.320 0.003 0.000 0.218 70 A C 1.943 179.365 177.584 -0.270 0.000 1.169 70 A CA 1.406 53.270 52.037 -0.287 0.000 0.635 70 A CB -0.519 18.255 19.000 -0.378 0.000 0.810 70 A HN 0.528 nan 8.150 nan 0.000 0.445 71 E N -0.136 119.913 120.200 -0.252 0.000 2.107 71 E HA -0.069 4.282 4.350 0.003 0.000 0.191 71 E C 1.942 178.429 176.600 -0.188 0.000 0.982 71 E CA 0.766 57.036 56.400 -0.217 0.000 0.809 71 E CB -0.257 29.319 29.700 -0.206 0.000 0.756 71 E HN 0.616 nan 8.360 nan 0.000 0.459 72 L N 0.838 121.943 121.223 -0.197 0.000 2.046 72 L HA -0.155 4.187 4.340 0.003 0.000 0.208 72 L C 2.628 179.426 176.870 -0.121 0.000 1.077 72 L CA 1.044 55.796 54.840 -0.146 0.000 0.747 72 L CB -0.474 41.492 42.059 -0.153 0.000 0.896 72 L HN 0.115 nan 8.230 nan 0.000 0.432 73 A N -0.289 122.447 122.820 -0.138 0.000 2.019 73 A HA -0.180 4.142 4.320 0.003 0.000 0.219 73 A C 2.104 179.599 177.584 -0.149 0.000 1.164 73 A CA 2.104 54.068 52.037 -0.121 0.000 0.644 73 A CB -0.724 18.200 19.000 -0.127 0.000 0.805 73 A HN 0.525 nan 8.150 nan 0.000 0.449 74 T N -3.529 110.910 114.554 -0.192 0.000 3.134 74 T HA 0.233 4.585 4.350 0.003 0.000 0.260 74 T C 1.314 175.916 174.700 -0.163 0.000 1.027 74 T CA 0.476 62.444 62.100 -0.219 0.000 0.913 74 T CB 0.214 68.892 68.868 -0.316 0.000 1.046 74 T HN 0.462 nan 8.240 nan 0.000 0.553 75 K N 2.173 122.499 120.400 -0.123 0.000 2.113 75 K HA -0.111 4.211 4.320 0.003 0.000 0.208 75 K C 0.899 177.459 176.600 -0.067 0.000 1.047 75 K CA 1.681 57.915 56.287 -0.088 0.000 0.928 75 K CB -0.216 32.244 32.500 -0.067 0.000 0.716 75 K HN 0.451 nan 8.250 nan 0.000 0.446 76 N N 0.234 118.899 118.700 -0.060 0.000 2.320 76 N HA 0.002 4.744 4.740 0.003 0.000 0.237 76 N C -1.051 174.439 175.510 -0.032 0.000 1.129 76 N CA -0.367 52.663 53.050 -0.033 0.000 0.854 76 N CB 1.107 39.585 38.487 -0.014 0.000 1.083 76 N HN -0.025 nan 8.380 nan 0.000 0.504 77 S N 0.517 116.172 115.700 -0.076 0.000 2.462 77 S HA 0.242 4.714 4.470 0.003 0.000 0.294 77 S C 0.862 175.435 174.600 -0.045 0.000 1.144 77 S CA -0.780 57.366 58.200 -0.090 0.000 1.088 77 S CB 0.749 63.792 63.200 -0.262 0.000 1.009 77 S HN 0.078 nan 8.310 nan 0.000 0.484 78 K N 4.081 124.526 120.400 0.076 0.000 2.365 78 K HA 0.152 4.473 4.320 0.003 0.000 0.197 78 K C 1.174 177.892 176.600 0.196 0.000 1.042 78 K CA 0.622 56.986 56.287 0.127 0.000 0.987 78 K CB -0.139 32.463 32.500 0.170 0.000 0.779 78 K HN 0.845 nan 8.250 nan 0.000 0.484 79 W N -1.200 120.073 121.300 -0.044 0.000 2.199 79 W HA 0.408 5.069 4.660 0.002 0.000 0.264 79 W C -0.969 175.503 176.519 -0.078 0.000 0.923 79 W CA -0.394 56.928 57.345 -0.039 0.000 1.221 79 W CB 0.244 29.700 29.460 -0.006 0.000 0.974 79 W HN -0.272 nan 8.180 nan 0.000 0.562 80 V N 4.260 123.622 119.914 -0.919 0.000 2.427 80 V HA 0.335 4.457 4.120 0.003 0.000 0.286 80 V C 0.086 175.843 176.094 -0.561 0.000 1.034 80 V CA -0.166 61.541 62.300 -0.987 0.000 0.893 80 V CB 1.280 32.269 31.823 -1.390 0.000 0.982 80 V HN 0.162 nan 8.190 nan 0.000 0.452 81 E N 3.563 123.502 120.200 -0.435 0.000 2.410 81 E HA 0.760 5.111 4.350 0.003 0.000 0.269 81 E C -1.800 174.638 176.600 -0.271 0.000 0.937 81 E CA -0.950 55.278 56.400 -0.288 0.000 0.793 81 E CB 2.342 31.944 29.700 -0.163 0.000 1.314 81 E HN 0.249 nan 8.360 nan 0.000 0.447 82 V N 1.180 120.971 119.914 -0.206 0.000 2.427 82 V HA 0.278 4.399 4.120 0.003 0.000 0.286 82 V C -0.425 175.629 176.094 -0.068 0.000 1.034 82 V CA -0.556 61.638 62.300 -0.176 0.000 0.893 82 V CB 1.372 33.076 31.823 -0.198 0.000 0.982 82 V HN 0.701 nan 8.190 nan 0.000 0.452 83 D N 2.759 123.155 120.400 -0.006 0.000 2.375 83 D HA 0.238 4.880 4.640 0.003 0.000 0.247 83 D C 0.757 177.130 176.300 0.120 0.000 1.061 83 D CA -0.167 53.897 54.000 0.108 0.000 0.834 83 D CB 2.521 43.478 40.800 0.262 0.000 1.247 83 D HN 0.679 nan 8.370 nan 0.000 0.489 84 T N 0.429 115.056 114.554 0.122 0.000 3.086 84 T HA -0.016 4.335 4.350 0.003 0.000 0.250 84 T C 1.613 176.392 174.700 0.131 0.000 1.074 84 T CA -0.405 61.755 62.100 0.099 0.000 0.988 84 T CB -0.326 68.580 68.868 0.063 0.000 0.988 84 T HN 0.544 nan 8.240 nan 0.000 0.530 85 W N 2.463 123.752 121.300 -0.018 0.000 2.304 85 W HA -0.198 4.463 4.660 0.003 0.000 0.315 85 W C 2.058 178.500 176.519 -0.127 0.000 1.233 85 W CA 1.882 59.159 57.345 -0.113 0.000 1.261 85 W CB -0.231 29.059 29.460 -0.283 0.000 1.150 85 W HN 0.411 nan 8.180 nan 0.000 0.494 86 E N -0.319 119.914 120.200 0.054 0.000 2.106 86 E HA -0.222 4.130 4.350 0.003 0.000 0.192 86 E C 2.320 178.819 176.600 -0.167 0.000 0.984 86 E CA 1.875 58.183 56.400 -0.154 0.000 0.806 86 E CB -0.337 29.418 29.700 0.091 0.000 0.750 86 E HN 0.320 nan 8.360 nan 0.000 0.458 87 S N 0.093 115.760 115.700 -0.055 0.000 2.447 87 S HA -0.073 4.399 4.470 0.003 0.000 0.233 87 S C 1.764 176.323 174.600 -0.068 0.000 1.006 87 S CA 0.580 58.764 58.200 -0.027 0.000 0.957 87 S CB -0.188 63.024 63.200 0.020 0.000 0.773 87 S HN 0.286 nan 8.310 nan 0.000 0.507 88 L N 0.564 121.703 121.223 -0.140 0.000 2.592 88 L HA 0.226 4.568 4.340 0.003 0.000 0.227 88 L C 0.343 177.065 176.870 -0.247 0.000 1.127 88 L CA -0.044 54.701 54.840 -0.158 0.000 0.884 88 L CB -0.159 41.820 42.059 -0.134 0.000 1.065 88 L HN 0.247 nan 8.230 nan 0.000 0.457 89 Q N 0.840 120.434 119.800 -0.344 0.000 2.288 89 Q HA 0.111 4.452 4.340 0.003 0.000 0.258 89 Q C 0.628 176.513 176.000 -0.191 0.000 0.957 89 Q CA 0.145 55.725 55.803 -0.372 0.000 0.919 89 Q CB 1.577 29.990 28.738 -0.542 0.000 1.185 89 Q HN 0.201 nan 8.270 nan 0.000 0.408 90 K N 1.006 121.320 120.400 -0.144 0.000 2.217 90 K HA -0.024 4.298 4.320 0.003 0.000 0.202 90 K C 0.069 176.647 176.600 -0.037 0.000 1.051 90 K CA 0.778 57.022 56.287 -0.072 0.000 0.952 90 K CB 0.510 32.974 32.500 -0.060 0.000 0.736 90 K HN 0.422 nan 8.250 nan 0.000 0.453 91 E N 0.245 120.410 120.200 -0.059 0.000 2.151 91 E HA 0.037 4.389 4.350 0.003 0.000 0.275 91 E C -1.152 175.449 176.600 0.000 0.000 0.936 91 E CA -0.759 55.641 56.400 -0.001 0.000 0.777 91 E CB 0.799 30.488 29.700 -0.018 0.000 1.108 91 E HN 0.058 nan 8.360 nan 0.000 0.401 92 W N 3.837 125.104 121.300 -0.055 0.000 2.343 92 W HA -0.035 4.627 4.660 0.003 0.000 0.337 92 W C -0.199 176.289 176.519 -0.052 0.000 1.320 92 W CA 0.359 57.682 57.345 -0.037 0.000 1.290 92 W CB 0.444 29.927 29.460 0.039 0.000 1.206 92 W HN 0.100 nan 8.180 nan 0.000 0.565 93 K N 4.753 124.520 120.400 -1.055 0.000 2.185 93 K HA 0.208 4.530 4.320 0.003 0.000 0.269 93 K C -0.624 175.118 176.600 -1.431 0.000 0.987 93 K CA -0.605 55.111 56.287 -0.953 0.000 0.865 93 K CB 1.013 33.210 32.500 -0.505 0.000 1.090 93 K HN 0.413 nan 8.250 nan 0.000 0.450 94 E N 0.581 120.160 120.200 -1.036 0.000 2.414 94 E HA -0.001 4.351 4.350 0.003 0.000 0.263 94 E C 0.575 177.002 176.600 -0.288 0.000 1.000 94 E CA 0.488 56.472 56.400 -0.692 0.000 0.914 94 E CB 0.478 30.021 29.700 -0.262 0.000 0.948 94 E HN 0.527 nan 8.360 nan 0.000 0.444 95 T N 2.661 117.155 114.554 -0.099 0.000 2.737 95 T HA -0.221 4.131 4.350 0.003 0.000 0.269 95 T C 1.628 176.359 174.700 0.052 0.000 1.040 95 T CA 1.071 63.209 62.100 0.064 0.000 1.142 95 T CB -0.144 68.897 68.868 0.288 0.000 0.861 95 T HN 0.351 nan 8.240 nan 0.000 0.456 96 L N 1.099 122.371 121.223 0.081 0.000 2.079 96 L HA -0.047 4.295 4.340 0.003 0.000 0.210 96 L C 2.094 178.938 176.870 -0.044 0.000 1.081 96 L CA 1.791 56.645 54.840 0.022 0.000 0.752 96 L CB -0.466 41.651 42.059 0.098 0.000 0.896 96 L HN 0.108 nan 8.230 nan 0.000 0.433 97 K N -1.289 119.100 120.400 -0.018 0.000 2.097 97 K HA -0.058 4.264 4.320 0.003 0.000 0.205 97 K C 1.905 178.521 176.600 0.026 0.000 1.050 97 K CA 1.338 57.634 56.287 0.016 0.000 0.938 97 K CB -0.173 32.348 32.500 0.037 0.000 0.718 97 K HN 0.261 nan 8.250 nan 0.000 0.442 98 V N 1.729 121.680 119.914 0.062 0.000 2.358 98 V HA -0.220 3.902 4.120 0.003 0.000 0.246 98 V C 2.180 178.308 176.094 0.056 0.000 1.047 98 V CA 1.465 63.842 62.300 0.129 0.000 1.035 98 V CB -0.418 31.526 31.823 0.201 0.000 0.658 98 V HN 0.253 nan 8.190 nan 0.000 0.452 99 L N -0.252 120.898 121.223 -0.122 0.000 2.012 99 L HA -0.217 4.124 4.340 0.003 0.000 0.210 99 L C 2.785 179.428 176.870 -0.378 0.000 1.073 99 L CA 2.119 56.733 54.840 -0.377 0.000 0.748 99 L CB -0.542 41.007 42.059 -0.851 0.000 0.891 99 L HN 0.263 nan 8.230 nan 0.000 0.431 100 R N -0.773 119.547 120.500 -0.299 0.000 2.083 100 R HA -0.272 4.070 4.340 0.003 0.000 0.237 100 R C 2.418 178.667 176.300 -0.084 0.000 1.137 100 R CA 2.063 58.137 56.100 -0.044 0.000 0.951 100 R CB -0.414 29.907 30.300 0.034 0.000 0.851 100 R HN 0.411 nan 8.270 nan 0.000 0.434 101 H N -0.385 118.506 119.070 -0.298 0.000 2.319 101 H HA -0.179 4.379 4.556 0.003 0.000 0.297 101 H C 1.894 176.913 175.328 -0.515 0.000 1.097 101 H CA 2.422 58.131 56.048 -0.565 0.000 1.285 101 H CB -0.148 28.895 29.762 -1.197 0.000 1.368 101 H HN 0.371 nan 8.280 nan 0.000 0.495 102 H N -0.951 117.968 119.070 -0.252 0.000 2.395 102 H HA -0.089 4.469 4.556 0.003 0.000 0.299 102 H C 2.209 177.451 175.328 -0.143 0.000 1.070 102 H CA 1.393 57.321 56.048 -0.199 0.000 1.356 102 H CB 0.046 29.766 29.762 -0.071 0.000 1.401 102 H HN 0.424 nan 8.280 nan 0.000 0.524 103 Q N 1.423 121.246 119.800 0.038 0.000 2.046 103 Q HA -0.120 4.222 4.340 0.003 0.000 0.200 103 Q C 1.981 177.973 176.000 -0.014 0.000 0.975 103 Q CA 1.503 57.356 55.803 0.084 0.000 0.836 103 Q CB -0.001 28.892 28.738 0.258 0.000 0.896 103 Q HN 0.483 nan 8.270 nan 0.000 0.428 104 E N -0.079 120.070 120.200 -0.085 0.000 2.160 104 E HA -0.215 4.137 4.350 0.003 0.000 0.195 104 E C 1.823 178.316 176.600 -0.179 0.000 0.991 104 E CA 1.080 57.405 56.400 -0.124 0.000 0.810 104 E CB -0.091 29.513 29.700 -0.161 0.000 0.742 104 E HN 0.285 nan 8.360 nan 0.000 0.466 105 K N 0.996 121.225 120.400 -0.284 0.000 2.025 105 K HA -0.117 4.205 4.320 0.003 0.000 0.207 105 K C 2.119 178.639 176.600 -0.133 0.000 1.049 105 K CA 0.804 56.922 56.287 -0.281 0.000 0.933 105 K CB -0.009 32.233 32.500 -0.430 0.000 0.714 105 K HN 0.069 nan 8.250 nan 0.000 0.438 106 L N 1.214 122.392 121.223 -0.075 0.000 2.083 106 L HA -0.181 4.161 4.340 0.003 0.000 0.209 106 L C 2.088 178.946 176.870 -0.021 0.000 1.083 106 L CA 1.296 56.124 54.840 -0.020 0.000 0.752 106 L CB -0.410 41.661 42.059 0.021 0.000 0.899 106 L HN 0.296 nan 8.230 nan 0.000 0.433 107 E N 0.359 120.540 120.200 -0.030 0.000 2.333 107 E HA -0.066 4.286 4.350 0.003 0.000 0.198 107 E C 0.891 177.472 176.600 -0.031 0.000 1.007 107 E CA 0.579 56.964 56.400 -0.024 0.000 0.845 107 E CB -0.042 29.642 29.700 -0.025 0.000 0.766 107 E HN 0.496 nan 8.360 nan 0.000 0.507 148 V N 2.544 122.471 119.914 0.022 0.000 2.432 148 V HA 0.365 4.486 4.120 0.003 0.000 0.275 148 V C -2.054 174.064 176.094 0.040 0.000 1.043 148 V CA -1.345 60.971 62.300 0.027 0.000 0.925 148 V CB 1.001 32.836 31.823 0.021 0.000 0.985 148 V HN 0.390 nan 8.190 nan 0.000 0.466 149 P HA 0.142 nan 4.420 nan 0.000 0.267 149 P C -0.569 176.775 177.300 0.074 0.000 1.200 149 P CA -0.060 63.078 63.100 0.064 0.000 0.772 149 P CB 0.435 32.175 31.700 0.067 0.000 0.855 150 K N 1.211 121.663 120.400 0.086 0.000 2.183 150 K HA 0.378 4.700 4.320 0.003 0.000 0.274 150 K C -0.776 175.892 176.600 0.113 0.000 1.009 150 K CA -0.884 55.462 56.287 0.100 0.000 0.888 150 K CB 1.254 33.812 32.500 0.097 0.000 1.078 150 K HN 0.162 nan 8.250 nan 0.000 0.459 151 V N 4.501 124.511 119.914 0.160 0.000 2.461 151 V HA 0.191 4.312 4.120 0.003 0.000 0.275 151 V C 0.036 176.231 176.094 0.167 0.000 1.047 151 V CA -0.453 61.936 62.300 0.147 0.000 0.955 151 V CB 0.634 32.544 31.823 0.145 0.000 0.988 151 V HN 0.600 nan 8.190 nan 0.000 0.471 152 K N 4.011 124.466 120.400 0.092 0.000 2.316 152 K HA 0.545 4.867 4.320 0.003 0.000 0.251 152 K C -0.875 175.748 176.600 0.038 0.000 0.934 152 K CA -1.054 55.283 56.287 0.082 0.000 0.802 152 K CB 2.838 35.357 32.500 0.032 0.000 1.171 152 K HN 0.503 nan 8.250 nan 0.000 0.426 153 L N 3.086 124.336 121.223 0.045 0.000 2.360 153 L HA 0.248 4.589 4.340 0.003 0.000 0.276 153 L C -0.539 176.316 176.870 -0.025 0.000 1.121 153 L CA -0.023 54.826 54.840 0.016 0.000 0.845 153 L CB 0.264 42.356 42.059 0.054 0.000 1.143 153 L HN 0.503 nan 8.230 nan 0.000 0.452 154 L N 6.516 127.693 121.223 -0.077 0.000 2.282 154 L HA 0.573 4.914 4.340 0.003 0.000 0.288 154 L C -0.539 176.257 176.870 -0.123 0.000 1.033 154 L CA -0.404 54.344 54.840 -0.154 0.000 0.807 154 L CB 0.862 42.715 42.059 -0.342 0.000 1.209 154 L HN 1.040 nan 8.230 nan 0.000 0.423 155 C N 1.696 120.924 119.300 -0.120 0.000 3.293 155 C HA 0.893 5.354 4.460 0.003 0.000 0.362 155 C C 0.237 175.152 174.990 -0.125 0.000 1.539 155 C CA -0.410 58.547 59.018 -0.102 0.000 1.201 155 C CB 0.953 28.636 27.740 -0.095 0.000 1.770 155 C HN 0.846 nan 8.230 nan 0.000 0.440 156 G N -0.685 108.040 108.800 -0.124 0.000 2.601 156 G HA2 0.649 4.611 3.960 0.003 0.000 0.317 156 G HA3 0.649 4.611 3.960 0.003 0.000 0.317 156 G C 0.845 175.633 174.900 -0.186 0.000 1.246 156 G CA -0.078 44.937 45.100 -0.140 0.000 1.012 156 G HN 1.808 nan 8.290 nan 0.000 0.494 157 A N -0.384 122.322 122.820 -0.189 0.000 1.940 157 A HA -0.053 4.268 4.320 0.003 0.000 0.219 157 A C 1.899 179.317 177.584 -0.278 0.000 1.176 157 A CA 2.366 54.263 52.037 -0.234 0.000 0.631 157 A CB -0.559 18.326 19.000 -0.191 0.000 0.814 157 A HN 0.574 nan 8.150 nan 0.000 0.446 158 D N -0.512 119.766 120.400 -0.204 0.000 2.123 158 D HA -0.151 4.491 4.640 0.003 0.000 0.196 158 D C 1.842 178.021 176.300 -0.201 0.000 0.992 158 D CA 1.283 55.176 54.000 -0.178 0.000 0.833 158 D CB -0.198 40.538 40.800 -0.106 0.000 0.954 158 D HN 0.437 nan 8.370 nan 0.000 0.455 159 L N -0.118 120.989 121.223 -0.193 0.000 2.056 159 L HA -0.087 4.255 4.340 0.003 0.000 0.207 159 L C 2.087 178.645 176.870 -0.521 0.000 1.078 159 L CA 0.795 55.530 54.840 -0.176 0.000 0.749 159 L CB -0.147 41.861 42.059 -0.084 0.000 0.901 159 L HN 0.085 nan 8.230 nan 0.000 0.433 160 L N 0.150 120.979 121.223 -0.656 0.000 2.012 160 L HA -0.246 4.096 4.340 0.003 0.000 0.210 160 L C 2.279 178.444 176.870 -1.175 0.000 1.073 160 L CA 1.984 56.197 54.840 -1.046 0.000 0.748 160 L CB -0.610 41.064 42.059 -0.643 0.000 0.891 160 L HN 0.312 nan 8.230 nan 0.000 0.431 161 E N -0.731 118.863 120.200 -1.010 0.000 2.347 161 E HA -0.133 4.219 4.350 0.003 0.000 0.196 161 E C 2.112 178.411 176.600 -0.501 0.000 1.008 161 E CA 0.918 56.565 56.400 -1.256 0.000 0.852 161 E CB -0.205 28.949 29.700 -0.910 0.000 0.783 161 E HN 0.738 nan 8.360 nan 0.000 0.505 162 S N 0.531 116.053 115.700 -0.296 0.000 2.474 162 S HA -0.101 4.371 4.470 0.003 0.000 0.235 162 S C 1.743 176.502 174.600 0.266 0.000 0.997 162 S CA 0.369 58.609 58.200 0.067 0.000 0.949 162 S CB -0.722 62.626 63.200 0.247 0.000 0.766 162 S HN 0.307 nan 8.310 nan 0.000 0.517 163 F N 1.640 121.513 119.950 -0.127 0.000 2.287 163 F HA -0.097 4.432 4.527 0.003 0.000 0.301 163 F C 2.662 178.564 175.800 0.170 0.000 1.069 163 F CA 0.466 58.362 58.000 -0.174 0.000 1.372 163 F CB -0.187 38.734 39.000 -0.132 0.000 1.056 163 F HN 0.425 nan 8.300 nan 0.000 0.523 164 A N -0.213 122.878 122.820 0.453 0.000 2.238 164 A HA 0.163 4.485 4.320 0.003 0.000 0.210 164 A C 0.761 178.499 177.584 0.257 0.000 1.179 164 A CA 0.011 52.266 52.037 0.363 0.000 0.827 164 A CB -0.484 18.774 19.000 0.430 0.000 0.856 164 A HN -0.001 nan 8.150 nan 0.000 0.488 165 V N 2.289 122.361 119.914 0.264 0.000 2.529 165 V HA 0.118 4.240 4.120 0.003 0.000 0.292 165 V C -2.251 173.957 176.094 0.190 0.000 1.028 165 V CA -1.240 61.178 62.300 0.197 0.000 1.074 165 V CB 0.335 32.270 31.823 0.187 0.000 0.958 165 V HN 0.263 nan 8.190 nan 0.000 0.481 166 P HA 0.061 nan 4.420 nan 0.000 0.261 166 P C 0.555 177.913 177.300 0.097 0.000 1.183 166 P CA 0.469 63.630 63.100 0.103 0.000 0.761 166 P CB 0.096 31.837 31.700 0.068 0.000 0.785 167 N N 0.136 118.898 118.700 0.105 0.000 2.955 167 N HA -0.203 4.538 4.740 0.003 0.000 0.230 167 N C 0.724 176.283 175.510 0.082 0.000 0.891 167 N CA 0.769 53.869 53.050 0.083 0.000 1.002 167 N CB -1.382 37.128 38.487 0.039 0.000 1.063 167 N HN 0.298 nan 8.380 nan 0.000 0.601 168 L N -0.742 120.561 121.223 0.133 0.000 2.109 168 L HA 0.080 4.421 4.340 0.003 0.000 0.207 168 L C 0.176 177.029 176.870 -0.030 0.000 1.086 168 L CA 1.665 56.536 54.840 0.052 0.000 0.760 168 L CB -0.005 42.165 42.059 0.184 0.000 0.910 168 L HN 0.282 nan 8.230 nan 0.000 0.437 169 W N 0.194 121.574 121.300 0.132 0.000 2.739 169 W HA 0.433 5.095 4.660 0.003 0.000 0.331 169 W C -0.149 176.407 176.519 0.060 0.000 1.049 169 W CA -0.954 56.462 57.345 0.118 0.000 1.234 169 W CB 0.789 30.304 29.460 0.092 0.000 1.404 169 W HN -0.324 nan 8.180 nan 0.000 0.477 170 K N 1.359 121.914 120.400 0.259 0.000 2.401 170 K HA 0.044 4.366 4.320 0.003 0.000 0.278 170 K C 1.356 178.032 176.600 0.127 0.000 1.018 170 K CA 0.420 56.803 56.287 0.159 0.000 0.981 170 K CB 1.024 33.598 32.500 0.123 0.000 0.933 170 K HN 0.614 nan 8.250 nan 0.000 0.477 171 S N 2.417 118.166 115.700 0.081 0.000 2.383 171 S HA -0.203 4.268 4.470 0.003 0.000 0.229 171 S C 1.244 175.848 174.600 0.007 0.000 1.030 171 S CA 1.450 59.669 58.200 0.032 0.000 1.002 171 S CB -0.197 63.021 63.200 0.030 0.000 0.829 171 S HN 0.640 nan 8.310 nan 0.000 0.467 172 E N 1.673 121.891 120.200 0.029 0.000 2.274 172 E HA 0.017 4.369 4.350 0.003 0.000 0.194 172 E C 1.502 178.113 176.600 0.019 0.000 0.996 172 E CA 1.045 57.458 56.400 0.020 0.000 0.840 172 E CB -0.420 29.300 29.700 0.033 0.000 0.772 172 E HN 0.517 nan 8.360 nan 0.000 0.491 173 D N 0.497 120.927 120.400 0.050 0.000 2.084 173 D HA -0.064 4.578 4.640 0.003 0.000 0.196 173 D C 1.878 178.168 176.300 -0.017 0.000 0.985 173 D CA 0.761 54.811 54.000 0.084 0.000 0.826 173 D CB -0.182 40.736 40.800 0.196 0.000 0.978 173 D HN 0.149 nan 8.370 nan 0.000 0.456 174 I N 0.780 121.255 120.570 -0.159 0.000 2.194 174 I HA -0.306 3.865 4.170 0.003 0.000 0.246 174 I C 2.226 178.182 176.117 -0.270 0.000 1.093 174 I CA 1.217 62.220 61.300 -0.495 0.000 1.355 174 I CB -0.438 37.172 38.000 -0.649 0.000 1.046 174 I HN 0.025 nan 8.210 nan 0.000 0.413 175 T N 0.053 114.518 114.554 -0.148 0.000 2.708 175 T HA -0.226 4.125 4.350 0.003 0.000 0.266 175 T C 1.863 176.470 174.700 -0.155 0.000 1.037 175 T CA 1.381 63.407 62.100 -0.124 0.000 1.146 175 T CB -0.240 68.596 68.868 -0.054 0.000 0.865 175 T HN 0.439 nan 8.240 nan 0.000 0.435 176 Q N -0.025 119.736 119.800 -0.065 0.000 2.172 176 Q HA 0.090 4.432 4.340 0.003 0.000 0.200 176 Q C 2.333 178.371 176.000 0.063 0.000 0.964 176 Q CA 0.823 56.616 55.803 -0.017 0.000 0.855 176 Q CB -0.263 28.512 28.738 0.062 0.000 0.918 176 Q HN 0.516 nan 8.270 nan 0.000 0.444 177 I N 0.499 121.122 120.570 0.087 0.000 2.142 177 I HA -0.242 3.930 4.170 0.003 0.000 0.240 177 I C 2.398 178.581 176.117 0.110 0.000 1.078 177 I CA 1.222 62.634 61.300 0.188 0.000 1.343 177 I CB -0.381 37.684 38.000 0.107 0.000 1.046 177 I HN 0.135 nan 8.210 nan 0.000 0.405 178 V N -1.204 118.696 119.914 -0.023 0.000 2.548 178 V HA -0.033 4.088 4.120 0.003 0.000 0.249 178 V C 2.337 178.330 176.094 -0.169 0.000 1.055 178 V CA 1.472 63.746 62.300 -0.042 0.000 1.065 178 V CB -0.967 30.852 31.823 -0.007 0.000 0.681 178 V HN 0.311 nan 8.190 nan 0.000 0.462 179 A N 0.931 123.520 122.820 -0.385 0.000 1.903 179 A HA 0.059 4.381 4.320 0.003 0.000 0.213 179 A C 1.949 179.409 177.584 -0.206 0.000 1.185 179 A CA 1.343 53.105 52.037 -0.458 0.000 0.628 179 A CB -0.467 18.139 19.000 -0.656 0.000 0.830 179 A HN 0.597 nan 8.150 nan 0.000 0.446 180 N N -2.237 116.335 118.700 -0.213 0.000 2.254 180 N HA 0.163 4.905 4.740 0.003 0.000 0.190 180 N C 0.393 175.530 175.510 -0.622 0.000 1.107 180 N CA 0.634 53.456 53.050 -0.381 0.000 0.869 180 N CB 0.212 38.422 38.487 -0.461 0.000 0.983 180 N HN 0.647 nan 8.380 nan 0.000 0.487 181 Y N -0.133 120.168 120.300 0.001 0.000 3.266 181 Y HA 0.467 5.019 4.550 0.003 0.000 0.189 181 Y C 1.232 177.154 175.900 0.037 0.000 0.895 181 Y CA 0.304 58.419 58.100 0.025 0.000 1.706 181 Y CB 0.390 38.870 38.460 0.033 0.000 1.449 181 Y HN -0.008 nan 8.280 nan 0.000 0.391 182 G N 0.569 109.493 108.800 0.207 0.000 2.428 182 G HA2 0.121 4.083 3.960 0.003 0.000 0.681 182 G HA3 0.121 4.083 3.960 0.003 0.000 0.681 182 G C -1.878 173.100 174.900 0.129 0.000 1.340 182 G CA -0.994 44.190 45.100 0.139 0.000 0.915 182 G HN 0.179 nan 8.290 nan 0.000 0.645 183 L N 0.445 121.728 121.223 0.100 0.000 2.362 183 L HA 0.704 5.046 4.340 0.003 0.000 0.271 183 L C 0.003 176.912 176.870 0.065 0.000 1.002 183 L CA -1.032 53.844 54.840 0.061 0.000 0.818 183 L CB 2.263 44.338 42.059 0.028 0.000 1.298 183 L HN 0.510 nan 8.230 nan 0.000 0.420 184 I N 2.390 122.963 120.570 0.005 0.000 2.437 184 I HA 0.192 4.364 4.170 0.003 0.000 0.279 184 I C -0.506 175.551 176.117 -0.100 0.000 1.028 184 I CA -0.285 60.998 61.300 -0.029 0.000 1.142 184 I CB 1.770 39.729 38.000 -0.068 0.000 1.266 184 I HN 0.550 nan 8.210 nan 0.000 0.461 185 C N 8.052 127.281 119.300 -0.118 0.000 2.246 185 C HA 0.556 5.018 4.460 0.003 0.000 0.329 185 C C 0.301 175.182 174.990 -0.182 0.000 1.221 185 C CA -0.258 58.669 59.018 -0.151 0.000 1.697 185 C CB -0.169 27.482 27.740 -0.150 0.000 2.312 185 C HN 0.518 nan 8.230 nan 0.000 0.509 186 V N 6.635 126.444 119.914 -0.174 0.000 2.465 186 V HA 0.729 4.850 4.120 0.003 0.000 0.279 186 V C 0.521 176.512 176.094 -0.173 0.000 1.045 186 V CA 0.243 62.435 62.300 -0.180 0.000 0.938 186 V CB 1.516 33.252 31.823 -0.145 0.000 0.986 186 V HN 0.988 nan 8.190 nan 0.000 0.467 187 T N 3.815 118.251 114.554 -0.197 0.000 2.830 187 T HA 0.299 4.650 4.350 0.003 0.000 0.322 187 T C 0.251 174.813 174.700 -0.231 0.000 1.501 187 T CA -0.628 61.359 62.100 -0.188 0.000 1.036 187 T CB 1.688 70.451 68.868 -0.174 0.000 1.379 187 T HN 0.669 nan 8.240 nan 0.000 0.493 188 R N 1.313 121.697 120.500 -0.194 0.000 2.310 188 R HA 0.494 4.836 4.340 0.003 0.000 0.202 188 R C 0.447 176.635 176.300 -0.186 0.000 0.933 188 R CA 0.584 56.561 56.100 -0.205 0.000 1.054 188 R CB -0.031 30.192 30.300 -0.129 0.000 0.985 188 R HN 0.524 nan 8.270 nan 0.000 0.489 189 A N -0.169 122.554 122.820 -0.162 0.000 3.105 189 A HA 0.376 4.698 4.320 0.003 0.000 0.336 189 A C 0.726 178.241 177.584 -0.115 0.000 1.042 189 A CA -0.445 51.523 52.037 -0.116 0.000 0.851 189 A CB 0.790 19.739 19.000 -0.084 0.000 1.068 189 A HN 0.340 nan 8.150 nan 0.000 0.477 190 G N 0.932 109.644 108.800 -0.146 0.000 2.418 190 G HA2 -0.221 3.741 3.960 0.003 0.000 0.217 190 G HA3 -0.221 3.741 3.960 0.003 0.000 0.217 190 G C 1.353 176.229 174.900 -0.039 0.000 1.158 190 G CA 1.085 46.116 45.100 -0.114 0.000 0.771 190 G HN 0.553 nan 8.290 nan 0.000 0.545 191 N N 1.082 119.774 118.700 -0.014 0.000 2.084 191 N HA -0.095 4.647 4.740 0.003 0.000 0.190 191 N C 1.834 177.368 175.510 0.040 0.000 1.030 191 N CA 1.323 54.387 53.050 0.022 0.000 0.849 191 N CB -0.315 38.187 38.487 0.026 0.000 1.012 191 N HN 0.174 nan 8.380 nan 0.000 0.423 192 D N 0.464 120.879 120.400 0.025 0.000 2.116 192 D HA -0.116 4.525 4.640 0.003 0.000 0.193 192 D C 1.752 178.101 176.300 0.081 0.000 0.998 192 D CA 1.429 55.458 54.000 0.048 0.000 0.836 192 D CB -0.488 40.316 40.800 0.007 0.000 0.951 192 D HN 0.307 nan 8.370 nan 0.000 0.449 193 A N 0.710 123.547 122.820 0.027 0.000 1.933 193 A HA -0.201 4.121 4.320 0.003 0.000 0.218 193 A C 2.086 179.747 177.584 0.128 0.000 1.175 193 A CA 1.256 53.316 52.037 0.039 0.000 0.628 193 A CB -0.372 18.599 19.000 -0.048 0.000 0.814 193 A HN 0.173 nan 8.150 nan 0.000 0.444 194 Q N -0.448 119.415 119.800 0.105 0.000 2.083 194 Q HA -0.151 4.190 4.340 0.003 0.000 0.198 194 Q C 2.097 178.231 176.000 0.222 0.000 0.969 194 Q CA 1.506 57.396 55.803 0.144 0.000 0.838 194 Q CB -0.283 28.517 28.738 0.104 0.000 0.900 194 Q HN 0.771 nan 8.270 nan 0.000 0.436 195 K N 0.421 120.939 120.400 0.197 0.000 2.026 195 K HA -0.171 4.151 4.320 0.003 0.000 0.208 195 K C 1.968 178.734 176.600 0.277 0.000 1.048 195 K CA 1.039 57.472 56.287 0.243 0.000 0.929 195 K CB -0.222 32.382 32.500 0.173 0.000 0.713 195 K HN 0.029 nan 8.250 nan 0.000 0.439 196 F N 1.628 121.643 119.950 0.108 0.000 2.126 196 F HA -0.198 4.331 4.527 0.003 0.000 0.299 196 F C 1.813 177.673 175.800 0.100 0.000 1.096 196 F CA 1.504 59.550 58.000 0.075 0.000 1.255 196 F CB -0.102 38.910 39.000 0.019 0.000 0.997 196 F HN 0.008 nan 8.300 nan 0.000 0.479 197 I N -1.080 119.635 120.570 0.243 0.000 2.179 197 I HA -0.331 3.841 4.170 0.003 0.000 0.242 197 I C 2.304 178.557 176.117 0.227 0.000 1.088 197 I CA 1.636 63.057 61.300 0.201 0.000 1.357 197 I CB -0.734 37.395 38.000 0.214 0.000 1.051 197 I HN 0.236 nan 8.210 nan 0.000 0.409 198 Y N 1.908 122.331 120.300 0.206 0.000 2.224 198 Y HA -0.240 4.311 4.550 0.003 0.000 0.289 198 Y C 2.131 178.037 175.900 0.009 0.000 1.146 198 Y CA 1.609 59.837 58.100 0.213 0.000 1.182 198 Y CB -0.327 38.214 38.460 0.136 0.000 0.983 198 Y HN 0.163 nan 8.280 nan 0.000 0.524 199 E N -0.052 119.969 120.200 -0.298 0.000 2.511 199 E HA -0.002 4.349 4.350 0.003 0.000 0.196 199 E C -0.073 176.310 176.600 -0.361 0.000 1.066 199 E CA 0.360 56.503 56.400 -0.428 0.000 0.871 199 E CB 0.062 29.622 29.700 -0.233 0.000 0.863 199 E HN 0.168 nan 8.360 nan 0.000 0.520 200 S N 0.115 115.651 115.700 -0.273 0.000 2.707 200 S HA 0.107 4.579 4.470 0.003 0.000 0.312 200 S C 0.166 174.727 174.600 -0.066 0.000 1.116 200 S CA -0.866 57.219 58.200 -0.193 0.000 1.078 200 S CB 1.082 64.152 63.200 -0.217 0.000 0.997 200 S HN -0.067 nan 8.310 nan 0.000 0.477 201 D N 3.418 123.770 120.400 -0.080 0.000 2.149 201 D HA -0.140 4.501 4.640 0.003 0.000 0.194 201 D C 2.010 178.354 176.300 0.073 0.000 1.001 201 D CA 1.562 55.554 54.000 -0.014 0.000 0.849 201 D CB -0.136 40.638 40.800 -0.044 0.000 0.939 201 D HN 0.466 nan 8.370 nan 0.000 0.449 202 V N 0.628 120.579 119.914 0.063 0.000 2.307 202 V HA -0.183 3.939 4.120 0.003 0.000 0.245 202 V C 2.663 178.874 176.094 0.194 0.000 1.045 202 V CA 1.038 63.418 62.300 0.134 0.000 1.024 202 V CB -0.588 31.297 31.823 0.103 0.000 0.651 202 V HN 0.192 nan 8.190 nan 0.000 0.449 203 L N -0.734 120.574 121.223 0.142 0.000 1.994 203 L HA -0.207 4.134 4.340 0.003 0.000 0.208 203 L C 2.537 179.488 176.870 0.136 0.000 1.071 203 L CA 2.283 57.219 54.840 0.160 0.000 0.745 203 L CB -0.714 41.436 42.059 0.151 0.000 0.892 203 L HN 0.569 nan 8.230 nan 0.000 0.431 204 W N 2.246 123.537 121.300 -0.015 0.000 2.335 204 W HA -0.287 4.375 4.660 0.003 0.000 0.311 204 W C 2.474 178.959 176.519 -0.057 0.000 1.213 204 W CA 2.122 59.452 57.345 -0.025 0.000 1.274 204 W CB -0.233 29.192 29.460 -0.058 0.000 1.148 204 W HN 0.195 nan 8.180 nan 0.000 0.498 205 K N -0.508 119.919 120.400 0.046 0.000 2.113 205 K HA -0.235 4.087 4.320 0.003 0.000 0.208 205 K C 1.423 177.741 176.600 -0.471 0.000 1.047 205 K CA 1.772 57.933 56.287 -0.211 0.000 0.928 205 K CB -0.606 31.726 32.500 -0.279 0.000 0.716 205 K HN 0.187 nan 8.250 nan 0.000 0.446 206 H N 0.079 119.101 119.070 -0.080 0.000 2.505 206 H HA 0.082 4.640 4.556 0.003 0.000 0.289 206 H C 1.288 176.532 175.328 -0.140 0.000 1.052 206 H CA 0.188 56.183 56.048 -0.088 0.000 1.156 206 H CB 0.390 30.130 29.762 -0.037 0.000 1.507 206 H HN 0.348 nan 8.280 nan 0.000 0.548 207 R N 0.930 121.320 120.500 -0.184 0.000 2.226 207 R HA -0.139 4.203 4.340 0.003 0.000 0.246 207 R C 1.697 177.865 176.300 -0.220 0.000 1.161 207 R CA 1.633 57.593 56.100 -0.232 0.000 0.997 207 R CB -0.530 29.502 30.300 -0.447 0.000 0.870 207 R HN 0.153 nan 8.270 nan 0.000 0.465 208 S N -0.156 115.435 115.700 -0.182 0.000 2.474 208 S HA -0.100 4.371 4.470 0.003 0.000 0.235 208 S C 1.384 175.888 174.600 -0.159 0.000 0.997 208 S CA 1.074 59.192 58.200 -0.137 0.000 0.949 208 S CB -0.327 62.833 63.200 -0.067 0.000 0.766 208 S HN 0.601 nan 8.310 nan 0.000 0.517 209 N N 0.065 118.690 118.700 -0.125 0.000 2.236 209 N HA 0.345 5.087 4.740 0.003 0.000 0.196 209 N C -0.780 174.613 175.510 -0.195 0.000 1.114 209 N CA -0.070 52.923 53.050 -0.096 0.000 0.859 209 N CB 0.313 38.818 38.487 0.029 0.000 0.982 209 N HN 0.420 nan 8.380 nan 0.000 0.493 210 I N 1.616 122.009 120.570 -0.296 0.000 2.382 210 I HA 0.199 4.371 4.170 0.003 0.000 0.285 210 I C -0.623 175.285 176.117 -0.348 0.000 1.007 210 I CA -0.616 60.559 61.300 -0.209 0.000 1.142 210 I CB 1.018 38.973 38.000 -0.076 0.000 1.289 210 I HN 0.029 nan 8.210 nan 0.000 0.453 211 H N 6.022 125.078 119.070 -0.024 0.000 2.597 211 H HA 0.325 4.883 4.556 0.003 0.000 0.303 211 H C -0.484 174.728 175.328 -0.192 0.000 1.057 211 H CA -0.601 55.412 56.048 -0.058 0.000 1.261 211 H CB 2.019 31.774 29.762 -0.011 0.000 1.397 211 H HN 0.225 nan 8.280 nan 0.000 0.461 212 V N 4.935 124.787 119.914 -0.103 0.000 2.432 212 V HA 0.074 4.196 4.120 0.003 0.000 0.271 212 V C 0.434 176.342 176.094 -0.310 0.000 1.046 212 V CA -0.543 61.657 62.300 -0.166 0.000 0.945 212 V CB 1.340 33.107 31.823 -0.093 0.000 0.992 212 V HN 0.442 nan 8.190 nan 0.000 0.471 213 V N 5.672 125.362 119.914 -0.373 0.000 2.357 213 V HA 0.353 4.475 4.120 0.003 0.000 0.284 213 V C 0.214 176.122 176.094 -0.310 0.000 1.018 213 V CA -0.964 61.061 62.300 -0.459 0.000 0.841 213 V CB 1.473 32.981 31.823 -0.526 0.000 0.991 213 V HN 0.830 nan 8.190 nan 0.000 0.437 214 N N 3.886 122.410 118.700 -0.294 0.000 2.492 214 N HA 0.079 4.821 4.740 0.003 0.000 0.262 214 N C 0.036 175.237 175.510 -0.516 0.000 1.202 214 N CA 0.098 52.836 53.050 -0.519 0.000 0.926 214 N CB 1.308 39.329 38.487 -0.778 0.000 1.078 214 N HN 0.789 nan 8.380 nan 0.000 0.454 215 E N 2.327 122.209 120.200 -0.530 0.000 2.173 215 E HA 0.100 4.452 4.350 0.003 0.000 0.249 215 E C -0.034 176.375 176.600 -0.318 0.000 0.923 215 E CA -0.558 55.664 56.400 -0.298 0.000 0.754 215 E CB 0.178 29.764 29.700 -0.191 0.000 1.177 215 E HN 0.561 nan 8.360 nan 0.000 0.430 216 W N 3.286 124.593 121.300 0.012 0.000 2.436 216 W HA 0.090 4.752 4.660 0.002 0.000 0.284 216 W C 0.696 177.221 176.519 0.010 0.000 1.225 216 W CA -0.329 57.023 57.345 0.012 0.000 1.271 216 W CB 0.304 29.775 29.460 0.018 0.000 1.114 216 W HN 0.417 nan 8.180 nan 0.000 0.559 217 I N 1.669 122.352 120.570 0.189 0.000 2.294 217 I HA 0.177 4.349 4.170 0.003 0.000 0.295 217 I C 0.717 176.870 176.117 0.060 0.000 1.098 217 I CA -0.612 60.758 61.300 0.117 0.000 1.277 217 I CB 0.031 38.086 38.000 0.092 0.000 1.434 217 I HN -0.172 nan 8.210 nan 0.000 0.498 218 A N 6.218 129.069 122.820 0.051 0.000 2.540 218 A HA 0.142 4.464 4.320 0.003 0.000 0.239 218 A C 0.107 177.694 177.584 0.004 0.000 1.061 218 A CA 0.151 52.195 52.037 0.012 0.000 0.758 218 A CB 0.010 19.020 19.000 0.016 0.000 0.991 218 A HN 0.850 nan 8.150 nan 0.000 0.502 219 N N 1.421 120.111 118.700 -0.017 0.000 2.397 219 N HA 0.341 5.082 4.740 0.003 0.000 0.291 219 N C -1.650 173.835 175.510 -0.041 0.000 1.065 219 N CA -0.384 52.654 53.050 -0.020 0.000 0.884 219 N CB 1.260 39.736 38.487 -0.019 0.000 1.551 219 N HN 0.705 nan 8.380 nan 0.000 0.487 220 D N 5.361 125.738 120.400 -0.038 0.000 3.060 220 D HA 0.102 4.744 4.640 0.003 0.000 0.326 220 D C -0.584 175.686 176.300 -0.050 0.000 1.253 220 D CA -0.256 53.714 54.000 -0.051 0.000 0.737 220 D CB -0.120 40.655 40.800 -0.043 0.000 1.260 220 D HN 0.442 nan 8.370 nan 0.000 0.542 221 I N 2.291 122.825 120.570 -0.060 0.000 2.213 221 I HA 0.028 4.200 4.170 0.003 0.000 0.295 221 I C 1.011 177.079 176.117 -0.082 0.000 1.172 221 I CA -0.284 60.984 61.300 -0.053 0.000 1.443 221 I CB 0.026 38.003 38.000 -0.039 0.000 1.491 221 I HN 0.170 nan 8.210 nan 0.000 0.652 222 S N 2.401 118.063 115.700 -0.065 0.000 2.592 222 S HA 0.191 4.663 4.470 0.003 0.000 0.271 222 S C 1.226 175.805 174.600 -0.035 0.000 1.326 222 S CA -0.646 57.518 58.200 -0.059 0.000 1.024 222 S CB 1.758 64.930 63.200 -0.046 0.000 0.921 222 S HN 0.482 nan 8.310 nan 0.000 0.527 223 S N 2.144 117.845 115.700 0.002 0.000 2.370 223 S HA -0.115 4.357 4.470 0.003 0.000 0.226 223 S C 1.981 176.534 174.600 -0.077 0.000 1.033 223 S CA 1.859 60.053 58.200 -0.009 0.000 1.011 223 S CB -0.933 62.290 63.200 0.038 0.000 0.852 223 S HN 0.891 nan 8.310 nan 0.000 0.457 224 T N 2.249 116.772 114.554 -0.052 0.000 2.684 224 T HA -0.111 4.240 4.350 0.003 0.000 0.267 224 T C 1.729 176.393 174.700 -0.060 0.000 1.036 224 T CA 1.276 63.342 62.100 -0.056 0.000 1.148 224 T CB -0.245 68.603 68.868 -0.033 0.000 0.863 224 T HN 0.439 nan 8.240 nan 0.000 0.436 225 K N 0.348 120.719 120.400 -0.048 0.000 2.211 225 K HA 0.043 4.365 4.320 0.003 0.000 0.203 225 K C 2.092 178.662 176.600 -0.051 0.000 1.050 225 K CA 0.659 56.921 56.287 -0.040 0.000 0.945 225 K CB -0.102 32.381 32.500 -0.030 0.000 0.732 225 K HN 0.255 nan 8.250 nan 0.000 0.451 226 I N 1.391 121.917 120.570 -0.073 0.000 2.202 226 I HA -0.211 3.961 4.170 0.003 0.000 0.242 226 I C 2.173 178.209 176.117 -0.135 0.000 1.091 226 I CA 1.437 62.684 61.300 -0.088 0.000 1.368 226 I CB -0.808 37.134 38.000 -0.098 0.000 1.058 226 I HN 0.170 nan 8.210 nan 0.000 0.410 227 R N 0.186 120.555 120.500 -0.218 0.000 2.081 227 R HA -0.180 4.161 4.340 0.003 0.000 0.235 227 R C 2.352 178.608 176.300 -0.073 0.000 1.131 227 R CA 1.294 57.254 56.100 -0.232 0.000 0.960 227 R CB -0.416 29.717 30.300 -0.278 0.000 0.856 227 R HN 0.284 nan 8.270 nan 0.000 0.436 228 R N 1.032 121.499 120.500 -0.055 0.000 2.083 228 R HA -0.145 4.197 4.340 0.003 0.000 0.237 228 R C 2.239 178.533 176.300 -0.010 0.000 1.137 228 R CA 1.663 57.751 56.100 -0.020 0.000 0.951 228 R CB -0.343 29.945 30.300 -0.020 0.000 0.851 228 R HN 0.232 nan 8.270 nan 0.000 0.434 229 A N 0.966 123.775 122.820 -0.017 0.000 1.892 229 A HA -0.180 4.142 4.320 0.003 0.000 0.218 229 A C 2.228 179.816 177.584 0.007 0.000 1.188 229 A CA 1.662 53.696 52.037 -0.005 0.000 0.631 229 A CB -0.726 18.270 19.000 -0.007 0.000 0.822 229 A HN 0.384 nan 8.150 nan 0.000 0.447 230 L N -1.180 120.049 121.223 0.010 0.000 2.017 230 L HA -0.208 4.134 4.340 0.003 0.000 0.208 230 L C 2.869 179.768 176.870 0.048 0.000 1.073 230 L CA 1.564 56.429 54.840 0.042 0.000 0.745 230 L CB -0.507 41.602 42.059 0.084 0.000 0.894 230 L HN 0.360 nan 8.230 nan 0.000 0.432 231 R N 0.084 120.612 120.500 0.047 0.000 2.127 231 R HA -0.151 4.190 4.340 0.003 0.000 0.238 231 R C 1.971 178.287 176.300 0.027 0.000 1.134 231 R CA 1.219 57.344 56.100 0.043 0.000 0.975 231 R CB -0.256 30.067 30.300 0.038 0.000 0.865 231 R HN 0.394 nan 8.270 nan 0.000 0.447 232 R N -0.350 120.161 120.500 0.020 0.000 2.334 232 R HA 0.101 4.443 4.340 0.003 0.000 0.220 232 R C 0.751 177.059 176.300 0.013 0.000 0.917 232 R CA 0.443 56.551 56.100 0.014 0.000 1.073 232 R CB 0.594 30.900 30.300 0.010 0.000 1.056 232 R HN 0.312 nan 8.270 nan 0.000 0.506 233 G N 1.637 110.447 108.800 0.016 0.000 2.221 233 G HA2 -0.323 3.639 3.960 0.003 0.000 0.265 233 G HA3 -0.323 3.639 3.960 0.003 0.000 0.265 233 G C -0.162 174.745 174.900 0.012 0.000 1.041 233 G CA 0.137 45.245 45.100 0.013 0.000 0.807 233 G HN 0.370 nan 8.290 nan 0.000 0.502 234 Q N -0.339 119.469 119.800 0.013 0.000 2.205 234 Q HA 0.589 4.931 4.340 0.003 0.000 0.249 234 Q C 0.536 176.543 176.000 0.012 0.000 0.948 234 Q CA -0.182 55.628 55.803 0.012 0.000 0.895 234 Q CB 1.481 30.226 28.738 0.012 0.000 1.249 234 Q HN 0.314 nan 8.270 nan 0.000 0.458 235 S N 1.059 116.768 115.700 0.014 0.000 2.528 235 S HA 0.194 4.666 4.470 0.003 0.000 0.277 235 S C 0.513 175.120 174.600 0.011 0.000 1.297 235 S CA -0.464 57.742 58.200 0.010 0.000 1.052 235 S CB 0.052 63.264 63.200 0.019 0.000 0.917 235 S HN 0.601 nan 8.310 nan 0.000 0.492 236 I N 1.725 122.292 120.570 -0.005 0.000 4.009 236 I HA 0.489 4.660 4.170 0.003 0.000 0.331 236 I C 0.478 176.577 176.117 -0.031 0.000 1.462 236 I CA -0.849 60.451 61.300 -0.001 0.000 1.117 236 I CB 0.005 38.006 38.000 0.003 0.000 1.091 236 I HN 0.410 nan 8.210 nan 0.000 0.410 237 R N 1.367 121.812 120.500 -0.092 0.000 2.585 237 R HA -0.013 4.329 4.340 0.003 0.000 0.275 237 R C -0.243 175.924 176.300 -0.221 0.000 1.018 237 R CA 1.038 56.956 56.100 -0.304 0.000 1.072 237 R CB -0.231 29.771 30.300 -0.497 0.000 0.953 237 R HN 0.436 nan 8.270 nan 0.000 0.419 238 Y N 0.570 120.883 120.300 0.022 0.000 4.936 238 Y HA -0.336 4.216 4.550 0.004 0.000 0.260 238 Y C 0.698 176.610 175.900 0.020 0.000 0.928 238 Y CA 0.773 58.885 58.100 0.021 0.000 1.869 238 Y CB -1.498 36.972 38.460 0.018 0.000 1.344 238 Y HN 0.521 nan 8.280 nan 0.000 0.521 239 L N -0.343 120.941 121.223 0.102 0.000 2.515 239 L HA 0.267 4.609 4.340 0.003 0.000 0.223 239 L C 0.764 177.666 176.870 0.054 0.000 1.079 239 L CA 0.570 55.453 54.840 0.072 0.000 0.857 239 L CB 0.701 42.789 42.059 0.049 0.000 1.050 239 L HN 0.123 nan 8.230 nan 0.000 0.476 240 V N -4.932 115.007 119.914 0.041 0.000 3.078 240 V HA 0.634 4.756 4.120 0.003 0.000 0.311 240 V C -2.833 173.277 176.094 0.027 0.000 1.138 240 V CA -2.442 59.885 62.300 0.044 0.000 1.007 240 V CB 1.508 33.360 31.823 0.048 0.000 1.045 240 V HN -0.185 nan 8.190 nan 0.000 0.432 241 P HA 0.266 nan 4.420 nan 0.000 0.269 241 P C -0.032 177.265 177.300 -0.005 0.000 1.215 241 P CA 0.072 63.179 63.100 0.012 0.000 0.780 241 P CB 0.525 32.226 31.700 0.003 0.000 0.898 242 D N 0.717 121.106 120.400 -0.019 0.000 2.133 242 D HA -0.162 4.480 4.640 0.003 0.000 0.192 242 D C 1.848 178.148 176.300 -0.001 0.000 1.001 242 D CA 1.536 55.516 54.000 -0.034 0.000 0.844 242 D CB -0.483 40.297 40.800 -0.032 0.000 0.944 242 D HN 0.318 nan 8.370 nan 0.000 0.447 243 L N 0.063 121.292 121.223 0.010 0.000 2.079 243 L HA -0.172 4.170 4.340 0.003 0.000 0.210 243 L C 2.522 179.433 176.870 0.067 0.000 1.081 243 L CA 0.631 55.490 54.840 0.032 0.000 0.752 243 L CB -0.402 41.663 42.059 0.009 0.000 0.896 243 L HN -0.015 nan 8.230 nan 0.000 0.433 244 V N -0.370 119.570 119.914 0.044 0.000 2.307 244 V HA -0.306 3.816 4.120 0.003 0.000 0.245 244 V C 2.491 178.661 176.094 0.125 0.000 1.045 244 V CA 1.984 64.330 62.300 0.077 0.000 1.024 244 V CB -0.606 31.244 31.823 0.045 0.000 0.651 244 V HN 0.563 nan 8.190 nan 0.000 0.449 245 Q N 0.237 120.079 119.800 0.071 0.000 2.050 245 Q HA -0.278 4.063 4.340 0.003 0.000 0.202 245 Q C 2.174 178.213 176.000 0.066 0.000 0.980 245 Q CA 2.262 58.099 55.803 0.056 0.000 0.840 245 Q CB -0.112 28.622 28.738 -0.007 0.000 0.898 245 Q HN 0.745 nan 8.270 nan 0.000 0.424 246 E N -0.466 119.769 120.200 0.059 0.000 2.051 246 E HA -0.214 4.138 4.350 0.003 0.000 0.192 246 E C 1.809 178.463 176.600 0.090 0.000 0.991 246 E CA 1.408 57.837 56.400 0.049 0.000 0.799 246 E CB -0.304 29.418 29.700 0.037 0.000 0.748 246 E HN 0.437 nan 8.360 nan 0.000 0.449 247 Y N 1.248 121.572 120.300 0.039 0.000 2.145 247 Y HA -0.232 4.320 4.550 0.002 0.000 0.286 247 Y C 1.976 177.956 175.900 0.133 0.000 1.145 247 Y CA 1.538 59.705 58.100 0.110 0.000 1.148 247 Y CB -0.095 38.430 38.460 0.108 0.000 0.981 247 Y HN -0.033 nan 8.280 nan 0.000 0.507 248 I N 0.146 120.866 120.570 0.249 0.000 2.208 248 I HA -0.301 3.871 4.170 0.003 0.000 0.245 248 I C 2.190 178.320 176.117 0.021 0.000 1.097 248 I CA 1.541 62.929 61.300 0.146 0.000 1.363 248 I CB -0.381 37.750 38.000 0.220 0.000 1.051 248 I HN 0.314 nan 8.210 nan 0.000 0.413 249 E N 0.791 120.995 120.200 0.008 0.000 2.106 249 E HA -0.240 4.112 4.350 0.003 0.000 0.192 249 E C 2.041 178.573 176.600 -0.114 0.000 0.984 249 E CA 0.922 57.301 56.400 -0.035 0.000 0.806 249 E CB -0.306 29.378 29.700 -0.026 0.000 0.750 249 E HN 0.468 nan 8.360 nan 0.000 0.458 250 K N 0.416 120.698 120.400 -0.196 0.000 2.147 250 K HA -0.138 4.184 4.320 0.003 0.000 0.205 250 K C 1.387 177.679 176.600 -0.513 0.000 1.049 250 K CA 1.130 57.192 56.287 -0.375 0.000 0.936 250 K CB 0.080 32.271 32.500 -0.515 0.000 0.722 250 K HN 0.216 nan 8.250 nan 0.000 0.446 251 H N -0.104 118.786 119.070 -0.300 0.000 2.594 251 H HA 0.147 4.705 4.556 0.003 0.000 0.279 251 H C -0.196 174.990 175.328 -0.235 0.000 1.042 251 H CA -0.116 55.749 56.048 -0.306 0.000 1.177 251 H CB 0.406 29.867 29.762 -0.502 0.000 1.524 251 H HN 0.237 nan 8.280 nan 0.000 0.537 252 N N 1.526 120.172 118.700 -0.091 0.000 2.714 252 N HA -0.188 4.554 4.740 0.003 0.000 0.252 252 N C 1.179 176.618 175.510 -0.119 0.000 1.014 252 N CA 0.248 53.256 53.050 -0.070 0.000 0.735 252 N CB -1.290 37.166 38.487 -0.052 0.000 0.924 252 N HN 0.434 nan 8.380 nan 0.000 0.540 253 L N -1.486 119.610 121.223 -0.211 0.000 2.127 253 L HA -0.128 4.213 4.340 0.003 0.000 0.211 253 L C 0.492 177.017 176.870 -0.575 0.000 1.089 253 L CA 1.460 56.022 54.840 -0.463 0.000 0.757 253 L CB -0.199 41.461 42.059 -0.666 0.000 0.899 253 L HN 0.250 nan 8.230 nan 0.000 0.434 254 Y N -0.655 119.640 120.300 -0.009 0.000 2.352 254 Y HA 0.448 5.000 4.550 0.003 0.000 0.339 254 Y C 0.358 176.259 175.900 0.002 0.000 0.992 254 Y CA -0.620 57.483 58.100 0.005 0.000 1.100 254 Y CB 1.774 40.243 38.460 0.015 0.000 1.192 254 Y HN -0.052 nan 8.280 nan 0.000 0.458 255 S N -0.546 115.246 115.700 0.154 0.000 2.661 255 S HA 0.300 4.772 4.470 0.003 0.000 0.268 255 S C 0.180 174.824 174.600 0.073 0.000 1.162 255 S CA -0.688 57.563 58.200 0.085 0.000 0.817 255 S CB 1.122 64.346 63.200 0.039 0.000 1.141 255 S HN 0.402 nan 8.310 nan 0.000 0.477 256 S N 0.689 116.417 115.700 0.046 0.000 2.365 256 S HA -0.169 4.303 4.470 0.003 0.000 0.225 256 S C 1.692 176.311 174.600 0.033 0.000 1.039 256 S CA 1.917 60.138 58.200 0.035 0.000 1.033 256 S CB -0.695 62.518 63.200 0.023 0.000 0.887 256 S HN 0.794 nan 8.310 nan 0.000 0.447 257 E N 1.181 121.397 120.200 0.027 0.000 2.051 257 E HA -0.167 4.185 4.350 0.003 0.000 0.192 257 E C 2.171 178.788 176.600 0.028 0.000 0.991 257 E CA 1.557 57.969 56.400 0.020 0.000 0.799 257 E CB -0.234 29.472 29.700 0.011 0.000 0.748 257 E HN 0.593 nan 8.360 nan 0.000 0.449 258 S N 0.234 115.956 115.700 0.037 0.000 2.382 258 S HA -0.216 4.255 4.470 0.003 0.000 0.228 258 S C 1.970 176.616 174.600 0.078 0.000 1.027 258 S CA 1.384 59.614 58.200 0.049 0.000 0.991 258 S CB -0.292 62.931 63.200 0.038 0.000 0.823 258 S HN 0.255 nan 8.310 nan 0.000 0.469 259 E N 1.623 121.874 120.200 0.085 0.000 2.204 259 E HA -0.096 4.255 4.350 0.003 0.000 0.195 259 E C 1.286 177.910 176.600 0.040 0.000 0.990 259 E CA 1.176 57.620 56.400 0.072 0.000 0.821 259 E CB -0.452 29.283 29.700 0.059 0.000 0.750 259 E HN 0.545 nan 8.360 nan 0.000 0.477 260 D N -0.172 120.246 120.400 0.030 0.000 2.355 260 D HA -0.017 4.625 4.640 0.003 0.000 0.218 260 D C -0.032 176.274 176.300 0.009 0.000 1.004 260 D CA 0.151 54.160 54.000 0.014 0.000 0.880 260 D CB 0.079 40.885 40.800 0.010 0.000 0.911 260 D HN 0.133 nan 8.370 nan 0.000 0.528 261 R N 1.429 121.940 120.500 0.018 0.000 2.538 261 R HA 0.000 4.342 4.340 0.003 0.000 0.282 261 R C 0.687 176.986 176.300 -0.003 0.000 1.009 261 R CA 0.097 56.204 56.100 0.012 0.000 1.063 261 R CB 0.192 30.508 30.300 0.026 0.000 0.945 261 R HN -0.001 nan 8.270 nan 0.000 0.414 262 N N -0.983 117.708 118.700 -0.015 0.000 2.828 262 N HA -0.194 4.548 4.740 0.003 0.000 0.248 262 N C -0.513 174.972 175.510 -0.042 0.000 1.044 262 N CA 1.212 54.240 53.050 -0.036 0.000 0.851 262 N CB -1.221 37.234 38.487 -0.052 0.000 1.136 262 N HN 0.774 nan 8.380 nan 0.000 0.572 263 A N 0.053 122.856 122.820 -0.028 0.000 2.555 263 A HA 0.430 4.752 4.320 0.003 0.000 0.233 263 A C 1.763 179.326 177.584 -0.036 0.000 1.060 263 A CA 1.471 53.490 52.037 -0.030 0.000 0.759 263 A CB -0.272 18.717 19.000 -0.018 0.000 0.995 263 A HN 1.280 nan 8.150 nan 0.000 0.506 264 G N 0.323 109.099 108.800 -0.039 0.000 2.257 264 G HA2 -0.225 3.737 3.960 0.003 0.000 0.267 264 G HA3 -0.225 3.737 3.960 0.003 0.000 0.267 264 G C 0.371 175.240 174.900 -0.052 0.000 0.984 264 G CA 0.522 45.598 45.100 -0.040 0.000 0.626 264 G HN 1.516 nan 8.290 nan 0.000 0.540 265 V N 1.637 121.513 119.914 -0.063 0.000 2.686 265 V HA 0.539 4.661 4.120 0.003 0.000 0.295 265 V C 1.050 177.078 176.094 -0.110 0.000 1.057 265 V CA -0.576 61.676 62.300 -0.080 0.000 1.012 265 V CB 1.713 33.487 31.823 -0.082 0.000 1.006 265 V HN 0.303 nan 8.190 nan 0.000 0.477 266 I N 3.811 124.309 120.570 -0.120 0.000 2.395 266 I HA 0.184 4.356 4.170 0.003 0.000 0.289 266 I C 0.045 176.025 176.117 -0.230 0.000 1.023 266 I CA -0.497 60.713 61.300 -0.150 0.000 1.350 266 I CB 1.256 39.185 38.000 -0.119 0.000 1.409 266 I HN 0.440 nan 8.210 nan 0.000 0.507 267 L N 6.566 127.607 121.223 -0.304 0.000 2.578 267 L HA -0.046 4.295 4.340 0.003 0.000 0.279 267 L C 1.469 178.017 176.870 -0.535 0.000 1.227 267 L CA 0.839 55.372 54.840 -0.512 0.000 0.900 267 L CB 0.705 42.428 42.059 -0.559 0.000 1.144 267 L HN 0.838 nan 8.230 nan 0.000 0.496 268 A N 6.574 128.996 122.820 -0.663 0.000 1.909 268 A HA -0.211 4.111 4.320 0.003 0.000 0.221 268 A C -0.503 176.762 177.584 -0.531 0.000 1.223 268 A CA 2.289 54.002 52.037 -0.540 0.000 0.658 268 A CB -2.190 16.469 19.000 -0.568 0.000 0.831 268 A HN 0.866 nan 8.150 nan 0.000 0.462 269 P HA -0.147 nan 4.420 nan 0.000 0.215 269 P C 1.535 178.701 177.300 -0.224 0.000 1.153 269 P CA 1.052 63.849 63.100 -0.505 0.000 0.853 269 P CB -0.194 31.148 31.700 -0.597 0.000 0.788 270 L N -1.036 120.036 121.223 -0.252 0.000 1.994 270 L HA -0.231 4.110 4.340 0.003 0.000 0.208 270 L C 2.806 179.615 176.870 -0.101 0.000 1.071 270 L CA 1.627 56.382 54.840 -0.143 0.000 0.745 270 L CB -1.169 40.801 42.059 -0.148 0.000 0.892 270 L HN -0.019 nan 8.230 nan 0.000 0.431 271 Q N 0.805 120.529 119.800 -0.126 0.000 2.045 271 Q HA -0.284 4.057 4.340 0.003 0.000 0.206 271 Q C 2.252 178.230 176.000 -0.037 0.000 0.991 271 Q CA 2.082 57.838 55.803 -0.079 0.000 0.851 271 Q CB -0.318 28.365 28.738 -0.092 0.000 0.911 271 Q HN 0.251 nan 8.270 nan 0.000 0.418 272 R N -0.683 119.804 120.500 -0.022 0.000 2.115 272 R HA -0.064 4.277 4.340 0.003 0.000 0.230 272 R C 0.919 177.242 176.300 0.038 0.000 1.111 272 R CA 1.488 57.608 56.100 0.033 0.000 0.976 272 R CB -0.085 30.277 30.300 0.103 0.000 0.870 272 R HN 0.322 nan 8.270 nan 0.000 0.445 273 N N -0.660 118.056 118.700 0.026 0.000 2.398 273 N HA -0.010 4.732 4.740 0.003 0.000 0.188 273 N C 0.176 175.701 175.510 0.024 0.000 1.122 273 N CA 0.724 53.796 53.050 0.037 0.000 0.866 273 N CB 0.902 39.416 38.487 0.045 0.000 0.970 273 N HN 0.152 nan 8.380 nan 0.000 0.462 274 T N -0.723 113.836 114.554 0.009 0.000 3.044 274 T HA 0.345 4.697 4.350 0.003 0.000 0.260 274 T C 0.847 175.550 174.700 0.005 0.000 1.019 274 T CA -0.285 61.818 62.100 0.005 0.000 0.921 274 T CB 0.669 69.533 68.868 -0.007 0.000 1.053 274 T HN 0.178 nan 8.240 nan 0.000 0.533 275 A N 0.000 122.825 122.820 0.008 0.000 2.254 275 A HA 0.000 4.322 4.320 0.003 0.000 0.244 275 A CA 0.000 52.042 52.037 0.009 0.000 0.836 275 A CB 0.000 19.007 19.000 0.011 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486