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 2q9q_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDAAEVEFLA EKELVTIIPN FSLDKIYLIG GDLGPFNPGL PVEVPLWLAI DATA SEQUENCE NLKQRQKCRL LPPEWMDVEK LEKMRDHERK EETFTPMPSP YYMELTKLLL DATA SEQUENCE NHASDNIPKA DEIRTLVKDM WDTRIAKLRV SADSFVRQQE AHAKLDNLTL DATA SEQUENCE MEINTSGTFL TQALNHMYKL RTNLQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 D N 3.052 123.464 120.400 0.020 0.000 2.467 2 D HA 0.725 5.365 4.640 -0.001 0.000 0.245 2 D C 0.759 177.081 176.300 0.038 0.000 1.038 2 D CA -0.083 53.932 54.000 0.025 0.000 1.038 2 D CB 1.041 41.849 40.800 0.013 0.000 1.278 2 D HN 0.627 nan 8.370 nan 0.000 0.564 3 A N 0.320 123.162 122.820 0.036 0.000 1.917 3 A HA -0.023 4.297 4.320 -0.001 0.000 0.219 3 A C 2.143 179.756 177.584 0.048 0.000 1.182 3 A CA 2.724 54.785 52.037 0.040 0.000 0.633 3 A CB -1.430 17.579 19.000 0.015 0.000 0.819 3 A HN 0.741 nan 8.150 nan 0.000 0.448 4 A N -0.241 122.600 122.820 0.036 0.000 1.908 4 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 4 A C 1.920 179.550 177.584 0.078 0.000 1.181 4 A CA 1.798 53.862 52.037 0.046 0.000 0.627 4 A CB -0.564 18.448 19.000 0.021 0.000 0.818 4 A HN 0.664 nan 8.150 nan 0.000 0.445 5 E N -0.524 119.710 120.200 0.056 0.000 2.208 5 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 5 E C 1.897 178.594 176.600 0.162 0.000 0.988 5 E CA 1.000 57.446 56.400 0.076 0.000 0.828 5 E CB -0.164 29.542 29.700 0.011 0.000 0.763 5 E HN 0.437 nan 8.360 nan 0.000 0.478 6 V N 1.354 121.350 119.914 0.136 0.000 2.427 6 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 6 V C 2.313 178.507 176.094 0.168 0.000 1.051 6 V CA 1.809 64.215 62.300 0.177 0.000 1.048 6 V CB -0.379 31.540 31.823 0.160 0.000 0.666 6 V HN 0.269 nan 8.190 nan 0.000 0.456 7 E N -0.140 120.137 120.200 0.128 0.000 2.077 7 E HA -0.262 4.088 4.350 -0.001 0.000 0.193 7 E C 2.091 178.729 176.600 0.063 0.000 0.989 7 E CA 1.408 57.858 56.400 0.085 0.000 0.800 7 E CB -0.196 29.553 29.700 0.082 0.000 0.746 7 E HN 0.550 nan 8.360 nan 0.000 0.452 8 F N 1.300 121.236 119.950 -0.024 0.000 2.120 8 F HA -0.227 4.299 4.527 -0.001 0.000 0.300 8 F C 1.871 177.627 175.800 -0.073 0.000 1.095 8 F CA 1.485 59.458 58.000 -0.045 0.000 1.249 8 F CB -0.150 38.823 39.000 -0.045 0.000 0.995 8 F HN 0.023 nan 8.300 nan 0.000 0.480 9 L N -0.465 120.752 121.223 -0.010 0.000 2.109 9 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 9 L C 2.744 179.288 176.870 -0.543 0.000 1.086 9 L CA 0.962 55.691 54.840 -0.184 0.000 0.760 9 L CB -1.004 41.082 42.059 0.045 0.000 0.910 9 L HN 0.248 nan 8.230 nan 0.000 0.437 10 A N -0.154 122.282 122.820 -0.640 0.000 1.972 10 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 10 A C 2.013 179.369 177.584 -0.380 0.000 1.169 10 A CA 1.344 52.858 52.037 -0.871 0.000 0.635 10 A CB -0.389 18.411 19.000 -0.334 0.000 0.810 10 A HN 0.449 nan 8.150 nan 0.000 0.446 11 E N -0.118 119.945 120.200 -0.229 0.000 2.401 11 E HA -0.126 4.223 4.350 -0.001 0.000 0.199 11 E C 1.324 177.947 176.600 0.038 0.000 1.023 11 E CA 0.710 57.077 56.400 -0.056 0.000 0.859 11 E CB -0.050 29.640 29.700 -0.016 0.000 0.780 11 E HN 0.584 nan 8.360 nan 0.000 0.523 12 K N 0.773 121.113 120.400 -0.099 0.000 2.426 12 K HA 0.024 4.344 4.320 -0.001 0.000 0.193 12 K C 0.436 177.020 176.600 -0.027 0.000 1.028 12 K CA 0.126 56.408 56.287 -0.009 0.000 1.047 12 K CB 0.231 32.687 32.500 -0.072 0.000 0.821 12 K HN -0.044 nan 8.250 nan 0.000 0.513 13 E N 1.548 121.707 120.200 -0.068 0.000 2.384 13 E HA 0.077 4.426 4.350 -0.001 0.000 0.266 13 E C -0.567 176.031 176.600 -0.003 0.000 1.012 13 E CA 0.077 56.474 56.400 -0.005 0.000 0.901 13 E CB 0.453 30.168 29.700 0.026 0.000 0.967 13 E HN 0.059 nan 8.360 nan 0.000 0.435 14 L N 3.907 125.137 121.223 0.012 0.000 2.397 14 L HA 0.364 4.704 4.340 -0.001 0.000 0.271 14 L C -0.181 176.688 176.870 -0.002 0.000 1.148 14 L CA -0.663 54.167 54.840 -0.016 0.000 0.825 14 L CB 0.557 42.610 42.059 -0.011 0.000 1.117 14 L HN 0.358 nan 8.230 nan 0.000 0.456 15 V N -0.967 118.926 119.914 -0.036 0.000 2.971 15 V HA 0.530 4.649 4.120 -0.001 0.000 0.309 15 V C -0.257 175.807 176.094 -0.051 0.000 1.130 15 V CA -0.602 61.679 62.300 -0.031 0.000 0.964 15 V CB 1.809 33.613 31.823 -0.032 0.000 1.029 15 V HN 0.649 nan 8.190 nan 0.000 0.427 16 T N 5.549 120.072 114.554 -0.050 0.000 2.806 16 T HA 0.723 5.073 4.350 -0.001 0.000 0.290 16 T C 0.012 174.677 174.700 -0.057 0.000 0.966 16 T CA 0.077 62.140 62.100 -0.062 0.000 1.060 16 T CB 0.575 69.407 68.868 -0.061 0.000 0.927 16 T HN 0.964 nan 8.240 nan 0.000 0.485 17 I N -0.233 120.302 120.570 -0.059 0.000 3.108 17 I HA 0.721 4.891 4.170 -0.001 0.000 0.312 17 I C -1.153 174.931 176.117 -0.055 0.000 1.095 17 I CA -1.579 59.698 61.300 -0.040 0.000 1.000 17 I CB 2.073 40.071 38.000 -0.003 0.000 1.229 17 I HN 0.464 nan 8.210 nan 0.000 0.454 18 I N 3.054 123.597 120.570 -0.045 0.000 2.495 18 I HA 0.417 4.587 4.170 -0.001 0.000 0.277 18 I C -2.483 173.592 176.117 -0.070 0.000 1.045 18 I CA -1.850 59.412 61.300 -0.064 0.000 1.135 18 I CB 1.602 39.570 38.000 -0.053 0.000 1.241 18 I HN 0.349 nan 8.210 nan 0.000 0.469 19 P HA 0.149 nan 4.420 nan 0.000 0.274 19 P C -0.402 176.761 177.300 -0.228 0.000 1.231 19 P CA -0.254 62.676 63.100 -0.282 0.000 0.790 19 P CB 0.525 31.862 31.700 -0.605 0.000 0.951 20 N N 0.530 119.144 118.700 -0.145 0.000 2.235 20 N HA 0.197 4.936 4.740 -0.001 0.000 0.231 20 N C -0.652 174.897 175.510 0.064 0.000 1.177 20 N CA -0.459 52.581 53.050 -0.017 0.000 0.874 20 N CB -0.249 38.274 38.487 0.060 0.000 1.097 20 N HN 0.304 nan 8.380 nan 0.000 0.518 21 F N -2.518 117.441 119.950 0.015 0.000 2.675 21 F HA 0.851 5.378 4.527 -0.001 0.000 0.324 21 F C -0.691 175.127 175.800 0.030 0.000 1.106 21 F CA -1.381 56.621 58.000 0.005 0.000 0.970 21 F CB 0.977 39.962 39.000 -0.026 0.000 1.385 21 F HN -0.235 nan 8.300 nan 0.000 0.489 22 S N 1.534 117.402 115.700 0.280 0.000 2.501 22 S HA 0.836 5.306 4.470 -0.001 0.000 0.301 22 S C -1.280 173.504 174.600 0.307 0.000 1.096 22 S CA -0.669 57.640 58.200 0.181 0.000 1.063 22 S CB 1.456 64.721 63.200 0.107 0.000 1.042 22 S HN 0.772 nan 8.310 nan 0.000 0.494 23 L N 2.135 123.512 121.223 0.256 0.000 2.592 23 L HA 0.374 4.714 4.340 -0.001 0.000 0.258 23 L C -1.575 175.422 176.870 0.211 0.000 0.926 23 L CA -0.724 54.252 54.840 0.227 0.000 0.885 23 L CB 1.825 44.026 42.059 0.236 0.000 1.380 23 L HN 0.568 nan 8.230 nan 0.000 0.415 24 D N 3.598 124.080 120.400 0.135 0.000 2.362 24 D HA 0.040 4.679 4.640 -0.001 0.000 0.242 24 D C -0.221 176.137 176.300 0.096 0.000 1.132 24 D CA -0.180 53.885 54.000 0.107 0.000 0.907 24 D CB 1.180 42.035 40.800 0.091 0.000 1.195 24 D HN 0.375 nan 8.370 nan 0.000 0.429 25 K N 1.646 122.056 120.400 0.017 0.000 2.504 25 K HA -0.027 4.293 4.320 -0.001 0.000 0.278 25 K C -0.370 176.066 176.600 -0.272 0.000 1.025 25 K CA 0.260 56.469 56.287 -0.131 0.000 1.093 25 K CB 0.162 32.495 32.500 -0.278 0.000 0.873 25 K HN 0.359 nan 8.250 nan 0.000 0.483 26 I N 5.317 125.781 120.570 -0.176 0.000 2.353 26 I HA 0.103 4.272 4.170 -0.001 0.000 0.293 26 I C -0.656 175.306 176.117 -0.259 0.000 0.992 26 I CA -0.932 60.294 61.300 -0.123 0.000 1.268 26 I CB 0.841 38.857 38.000 0.028 0.000 1.387 26 I HN 0.545 nan 8.210 nan 0.000 0.478 27 Y N 6.500 126.846 120.300 0.076 0.000 2.700 27 Y HA 0.420 4.970 4.550 -0.001 0.000 0.333 27 Y C 0.020 175.963 175.900 0.072 0.000 1.036 27 Y CA -0.484 57.655 58.100 0.066 0.000 1.287 27 Y CB 0.280 38.771 38.460 0.050 0.000 1.132 27 Y HN 0.312 nan 8.280 nan 0.000 0.510 28 L N 3.568 124.892 121.223 0.169 0.000 2.350 28 L HA 0.248 4.587 4.340 -0.001 0.000 0.275 28 L C 1.536 178.492 176.870 0.143 0.000 1.099 28 L CA -0.392 54.543 54.840 0.159 0.000 0.808 28 L CB 1.193 43.355 42.059 0.172 0.000 1.149 28 L HN 0.674 nan 8.230 nan 0.000 0.442 29 I N 1.913 122.556 120.570 0.121 0.000 2.290 29 I HA -0.266 3.904 4.170 -0.001 0.000 0.253 29 I C 1.690 177.862 176.117 0.091 0.000 1.112 29 I CA 1.820 63.177 61.300 0.094 0.000 1.377 29 I CB -0.352 37.691 38.000 0.071 0.000 1.060 29 I HN 0.828 nan 8.210 nan 0.000 0.428 30 G N 0.345 109.208 108.800 0.105 0.000 3.820 30 G HA2 0.527 4.487 3.960 -0.001 0.000 0.293 30 G HA3 0.527 4.487 3.960 -0.001 0.000 0.293 30 G C 0.301 175.258 174.900 0.095 0.000 1.152 30 G CA 0.374 45.532 45.100 0.096 0.000 0.921 30 G HN 0.600 nan 8.290 nan 0.000 0.544 31 G N 0.047 108.906 108.800 0.098 0.000 2.375 31 G HA2 0.156 4.115 3.960 -0.001 0.000 0.663 31 G HA3 0.156 4.115 3.960 -0.001 0.000 0.663 31 G C -1.578 173.367 174.900 0.075 0.000 1.391 31 G CA -1.042 44.107 45.100 0.082 0.000 0.949 31 G HN 0.094 nan 8.290 nan 0.000 0.646 32 D N -0.308 120.117 120.400 0.042 0.000 2.294 32 D HA 0.765 5.404 4.640 -0.001 0.000 0.250 32 D C 0.463 176.731 176.300 -0.053 0.000 1.058 32 D CA 0.069 54.049 54.000 -0.034 0.000 0.950 32 D CB 1.559 42.307 40.800 -0.086 0.000 1.158 32 D HN 0.486 nan 8.370 nan 0.000 0.453 33 L N 0.317 121.498 121.223 -0.070 0.000 2.445 33 L HA 0.670 5.010 4.340 -0.001 0.000 0.262 33 L C 0.610 177.449 176.870 -0.052 0.000 0.974 33 L CA -0.679 54.136 54.840 -0.042 0.000 0.822 33 L CB 2.091 44.198 42.059 0.080 0.000 1.339 33 L HN 0.652 nan 8.230 nan 0.000 0.409 34 G N 2.660 111.266 108.800 -0.324 0.000 2.548 34 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.208 34 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.208 34 G C -3.059 171.681 174.900 -0.266 0.000 1.308 34 G CA -1.027 43.776 45.100 -0.495 0.000 0.924 34 G HN 0.429 nan 8.290 nan 0.000 0.540 35 P HA 0.563 nan 4.420 nan 0.000 0.271 35 P C -0.531 176.643 177.300 -0.210 0.000 1.244 35 P CA -0.091 62.978 63.100 -0.050 0.000 0.793 35 P CB 0.158 31.854 31.700 -0.006 0.000 0.984 36 F N 0.550 120.446 119.950 -0.090 0.000 2.426 36 F HA 0.412 4.939 4.527 -0.001 0.000 0.348 36 F C 0.528 176.202 175.800 -0.211 0.000 1.124 36 F CA -0.174 57.712 58.000 -0.188 0.000 1.008 36 F CB 0.706 39.549 39.000 -0.260 0.000 1.139 36 F HN 0.142 nan 8.300 nan 0.000 0.452 37 N N 3.968 122.607 118.700 -0.101 0.000 2.296 37 N HA 0.398 5.138 4.740 -0.001 0.000 0.294 37 N C -2.876 172.550 175.510 -0.139 0.000 1.033 37 N CA -1.904 51.087 53.050 -0.098 0.000 0.839 37 N CB 2.087 40.530 38.487 -0.074 0.000 1.395 37 N HN 0.181 nan 8.380 nan 0.000 0.479 38 P HA -0.045 nan 4.420 nan 0.000 0.259 38 P C 0.813 178.062 177.300 -0.085 0.000 1.163 38 P CA 1.225 64.259 63.100 -0.110 0.000 0.760 38 P CB 0.306 31.973 31.700 -0.055 0.000 0.762 39 G N 1.730 110.478 108.800 -0.087 0.000 2.179 39 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.260 39 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.260 39 G C -0.261 174.594 174.900 -0.075 0.000 0.977 39 G CA -0.303 44.757 45.100 -0.067 0.000 0.641 39 G HN 0.441 nan 8.290 nan 0.000 0.533 40 L N 1.229 122.393 121.223 -0.097 0.000 2.317 40 L HA 0.597 4.936 4.340 -0.001 0.000 0.281 40 L C -2.109 174.687 176.870 -0.122 0.000 1.024 40 L CA -2.187 52.592 54.840 -0.103 0.000 0.810 40 L CB 1.635 43.629 42.059 -0.109 0.000 1.240 40 L HN -0.190 nan 8.230 nan 0.000 0.427 41 P HA 0.182 nan 4.420 nan 0.000 0.267 41 P C -1.196 176.009 177.300 -0.159 0.000 1.205 41 P CA -0.036 62.996 63.100 -0.113 0.000 0.765 41 P CB 0.718 32.365 31.700 -0.088 0.000 0.828 42 V N 3.270 123.077 119.914 -0.179 0.000 2.760 42 V HA 0.259 4.378 4.120 -0.001 0.000 0.309 42 V C -0.040 175.936 176.094 -0.196 0.000 1.077 42 V CA -0.730 61.410 62.300 -0.266 0.000 0.910 42 V CB 2.212 33.744 31.823 -0.484 0.000 1.008 42 V HN 0.422 nan 8.190 nan 0.000 0.424 43 E N 2.778 122.865 120.200 -0.189 0.000 2.167 43 E HA 0.581 4.931 4.350 -0.001 0.000 0.284 43 E C -0.655 175.864 176.600 -0.134 0.000 1.016 43 E CA -0.260 56.062 56.400 -0.130 0.000 0.817 43 E CB 1.999 31.640 29.700 -0.098 0.000 1.080 43 E HN 0.648 nan 8.360 nan 0.000 0.397 44 V N 0.694 120.542 119.914 -0.110 0.000 3.130 44 V HA 0.611 4.730 4.120 -0.001 0.000 0.310 44 V C -2.853 173.125 176.094 -0.195 0.000 1.158 44 V CA -3.084 59.137 62.300 -0.132 0.000 1.029 44 V CB 1.825 33.603 31.823 -0.076 0.000 1.057 44 V HN 0.396 nan 8.190 nan 0.000 0.436 45 P HA 0.230 nan 4.420 nan 0.000 0.271 45 P C 0.660 177.711 177.300 -0.415 0.000 1.218 45 P CA -0.206 62.668 63.100 -0.376 0.000 0.780 45 P CB 0.751 32.101 31.700 -0.582 0.000 0.901 46 L N 4.421 125.525 121.223 -0.199 0.000 2.081 46 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 46 L C 1.827 178.640 176.870 -0.094 0.000 1.080 46 L CA 1.742 56.518 54.840 -0.107 0.000 0.754 46 L CB -1.352 40.698 42.059 -0.015 0.000 0.893 46 L HN 0.575 nan 8.230 nan 0.000 0.433 47 W N -1.667 119.588 121.300 -0.075 0.000 2.374 47 W HA -0.190 4.469 4.660 -0.000 0.000 0.288 47 W C 1.889 178.375 176.519 -0.056 0.000 1.218 47 W CA 0.728 58.027 57.345 -0.077 0.000 1.245 47 W CB -1.068 28.328 29.460 -0.106 0.000 1.126 47 W HN 0.254 nan 8.180 nan 0.000 0.545 48 L N 2.615 123.443 121.223 -0.658 0.000 2.068 48 L HA 0.129 4.468 4.340 -0.001 0.000 0.204 48 L C 2.835 179.575 176.870 -0.217 0.000 1.076 48 L CA 2.917 57.437 54.840 -0.533 0.000 0.753 48 L CB -1.314 40.247 42.059 -0.830 0.000 0.910 48 L HN -0.020 nan 8.230 nan 0.000 0.439 49 A N 0.098 122.797 122.820 -0.200 0.000 1.892 49 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 49 A C 2.164 179.712 177.584 -0.060 0.000 1.188 49 A CA 2.205 54.189 52.037 -0.089 0.000 0.631 49 A CB -0.887 18.066 19.000 -0.079 0.000 0.822 49 A HN 0.454 nan 8.150 nan 0.000 0.447 50 I N 0.597 121.125 120.570 -0.069 0.000 2.226 50 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 50 I C 2.365 178.411 176.117 -0.117 0.000 1.100 50 I CA 1.590 62.826 61.300 -0.107 0.000 1.374 50 I CB -1.582 36.322 38.000 -0.160 0.000 1.057 50 I HN 0.538 nan 8.210 nan 0.000 0.413 51 N N 1.223 119.884 118.700 -0.066 0.000 2.106 51 N HA -0.170 4.569 4.740 -0.001 0.000 0.188 51 N C 1.906 177.387 175.510 -0.048 0.000 1.029 51 N CA 1.142 54.165 53.050 -0.046 0.000 0.848 51 N CB 0.109 38.605 38.487 0.014 0.000 1.007 51 N HN 0.094 nan 8.380 nan 0.000 0.423 52 L N 2.235 123.433 121.223 -0.042 0.000 2.017 52 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 52 L C 2.547 179.421 176.870 0.006 0.000 1.073 52 L CA 1.391 56.223 54.840 -0.014 0.000 0.745 52 L CB -1.145 40.940 42.059 0.044 0.000 0.894 52 L HN 0.126 nan 8.230 nan 0.000 0.432 53 K N -0.049 120.350 120.400 -0.001 0.000 2.032 53 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 53 K C 2.067 178.667 176.600 -0.000 0.000 1.048 53 K CA 1.605 57.897 56.287 0.008 0.000 0.927 53 K CB -0.243 32.260 32.500 0.005 0.000 0.712 53 K HN 0.472 nan 8.250 nan 0.000 0.441 54 Q N -0.198 119.585 119.800 -0.028 0.000 2.135 54 Q HA -0.125 4.215 4.340 -0.001 0.000 0.204 54 Q C 1.966 177.955 176.000 -0.017 0.000 0.981 54 Q CA 1.400 57.188 55.803 -0.025 0.000 0.856 54 Q CB -0.126 28.577 28.738 -0.058 0.000 0.902 54 Q HN 0.244 nan 8.270 nan 0.000 0.425 55 R N 0.538 121.021 120.500 -0.028 0.000 2.323 55 R HA -0.024 4.315 4.340 -0.001 0.000 0.198 55 R C 0.071 176.361 176.300 -0.017 0.000 0.988 55 R CA 0.195 56.273 56.100 -0.036 0.000 1.041 55 R CB 0.075 30.331 30.300 -0.072 0.000 0.926 55 R HN 0.293 nan 8.270 nan 0.000 0.476 56 Q N -0.213 119.590 119.800 0.005 0.000 2.461 56 Q HA -0.240 4.099 4.340 -0.001 0.000 0.273 56 Q C -0.246 175.784 176.000 0.050 0.000 1.163 56 Q CA 0.925 56.742 55.803 0.023 0.000 0.929 56 Q CB -0.922 27.825 28.738 0.015 0.000 1.334 56 Q HN 0.352 nan 8.270 nan 0.000 0.499 57 K N -0.287 120.158 120.400 0.075 0.000 2.440 57 K HA 0.282 4.601 4.320 -0.001 0.000 0.206 57 K C 0.144 176.912 176.600 0.281 0.000 1.025 57 K CA 0.752 57.156 56.287 0.195 0.000 1.135 57 K CB 0.660 33.221 32.500 0.102 0.000 0.856 57 K HN 0.524 nan 8.250 nan 0.000 0.502 58 C N -1.950 117.432 119.300 0.137 0.000 3.045 58 C HA 0.422 4.881 4.460 -0.001 0.000 0.338 58 C C -1.796 173.219 174.990 0.041 0.000 1.267 58 C CA -1.417 57.651 59.018 0.084 0.000 1.177 58 C CB 1.274 29.076 27.740 0.103 0.000 1.380 58 C HN 0.414 nan 8.230 nan 0.000 0.469 59 R N 1.155 121.664 120.500 0.015 0.000 2.637 59 R HA 0.840 5.180 4.340 -0.001 0.000 0.291 59 R C -1.550 174.746 176.300 -0.007 0.000 0.963 59 R CA -0.580 55.522 56.100 0.003 0.000 0.901 59 R CB 1.267 31.563 30.300 -0.007 0.000 1.160 59 R HN 0.736 nan 8.270 nan 0.000 0.457 60 L N 3.586 124.803 121.223 -0.010 0.000 2.334 60 L HA 0.417 4.757 4.340 -0.001 0.000 0.275 60 L C -0.756 176.091 176.870 -0.038 0.000 1.036 60 L CA -0.578 54.248 54.840 -0.023 0.000 0.807 60 L CB 1.396 43.445 42.059 -0.016 0.000 1.231 60 L HN 0.498 nan 8.230 nan 0.000 0.438 61 L N 4.996 126.189 121.223 -0.051 0.000 2.282 61 L HA 0.541 4.881 4.340 -0.001 0.000 0.288 61 L C -1.958 174.857 176.870 -0.092 0.000 1.033 61 L CA -1.497 53.304 54.840 -0.065 0.000 0.807 61 L CB 0.821 42.843 42.059 -0.062 0.000 1.209 61 L HN 0.454 nan 8.230 nan 0.000 0.423 62 P HA 0.198 nan 4.420 nan 0.000 0.268 62 P C -2.578 174.574 177.300 -0.247 0.000 1.205 62 P CA -1.070 61.919 63.100 -0.185 0.000 0.771 62 P CB -0.065 31.533 31.700 -0.170 0.000 0.858 63 P HA 0.034 nan 4.420 nan 0.000 0.268 63 P C 1.143 178.181 177.300 -0.436 0.000 1.208 63 P CA 0.045 62.858 63.100 -0.478 0.000 0.777 63 P CB 0.414 31.528 31.700 -0.978 0.000 0.875 64 E N 1.859 121.943 120.200 -0.193 0.000 2.209 64 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 64 E C 1.110 177.704 176.600 -0.010 0.000 0.993 64 E CA 1.009 57.370 56.400 -0.065 0.000 0.819 64 E CB -0.105 29.617 29.700 0.036 0.000 0.745 64 E HN 0.633 nan 8.360 nan 0.000 0.477 65 W N -0.635 120.680 121.300 0.025 0.000 2.800 65 W HA 0.074 4.733 4.660 -0.000 0.000 0.249 65 W C 0.920 177.460 176.519 0.035 0.000 1.294 65 W CA -0.322 57.039 57.345 0.027 0.000 1.402 65 W CB -0.661 28.820 29.460 0.034 0.000 1.126 65 W HN -0.048 nan 8.180 nan 0.000 0.652 66 M N 4.049 123.416 119.600 -0.388 0.000 3.709 66 M HA 0.035 4.515 4.480 -0.001 0.000 0.197 66 M C -0.728 175.508 176.300 -0.105 0.000 1.511 66 M CA 0.702 55.803 55.300 -0.331 0.000 1.688 66 M CB -0.694 31.512 32.600 -0.657 0.000 1.109 66 M HN -0.039 nan 8.290 nan 0.000 0.561 67 D N 0.416 120.825 120.400 0.015 0.000 2.857 67 D HA 0.107 4.746 4.640 -0.001 0.000 0.227 67 D C 0.839 177.171 176.300 0.054 0.000 1.192 67 D CA -0.599 53.412 54.000 0.017 0.000 0.857 67 D CB 1.121 41.923 40.800 0.004 0.000 1.645 67 D HN 0.189 nan 8.370 nan 0.000 0.482 68 V N 0.560 120.499 119.914 0.042 0.000 2.278 68 V HA -0.323 3.797 4.120 -0.001 0.000 0.251 68 V C 1.834 177.957 176.094 0.049 0.000 1.062 68 V CA 1.766 64.095 62.300 0.049 0.000 1.038 68 V CB -0.846 30.998 31.823 0.034 0.000 0.646 68 V HN 0.567 nan 8.190 nan 0.000 0.447 69 E N 1.286 121.508 120.200 0.038 0.000 2.033 69 E HA -0.248 4.101 4.350 -0.001 0.000 0.199 69 E C 2.214 178.839 176.600 0.042 0.000 1.011 69 E CA 2.267 58.687 56.400 0.033 0.000 0.815 69 E CB -0.514 29.201 29.700 0.024 0.000 0.755 69 E HN 0.754 nan 8.360 nan 0.000 0.451 70 K N 0.509 120.942 120.400 0.056 0.000 2.057 70 K HA -0.009 4.310 4.320 -0.001 0.000 0.206 70 K C 2.527 179.175 176.600 0.080 0.000 1.050 70 K CA 0.696 57.024 56.287 0.068 0.000 0.935 70 K CB -0.213 32.345 32.500 0.096 0.000 0.715 70 K HN 0.057 nan 8.250 nan 0.000 0.439 71 L N 1.288 122.573 121.223 0.103 0.000 2.017 71 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 71 L C 2.305 179.221 176.870 0.076 0.000 1.073 71 L CA 1.461 56.367 54.840 0.110 0.000 0.745 71 L CB -0.444 41.699 42.059 0.140 0.000 0.894 71 L HN 0.248 nan 8.230 nan 0.000 0.432 72 E N 0.046 120.285 120.200 0.065 0.000 2.160 72 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 72 E C 2.178 178.806 176.600 0.047 0.000 0.991 72 E CA 1.121 57.553 56.400 0.052 0.000 0.810 72 E CB 0.039 29.765 29.700 0.043 0.000 0.742 72 E HN 0.424 nan 8.360 nan 0.000 0.466 73 K N -0.005 120.421 120.400 0.042 0.000 2.103 73 K HA -0.041 4.279 4.320 -0.001 0.000 0.204 73 K C 2.118 178.748 176.600 0.050 0.000 1.052 73 K CA 0.936 57.243 56.287 0.033 0.000 0.945 73 K CB -0.017 32.491 32.500 0.012 0.000 0.722 73 K HN 0.150 nan 8.250 nan 0.000 0.443 74 M N 0.426 120.056 119.600 0.050 0.000 2.132 74 M HA -0.125 4.355 4.480 -0.001 0.000 0.263 74 M C 2.370 178.709 176.300 0.066 0.000 1.065 74 M CA 1.241 56.577 55.300 0.060 0.000 1.122 74 M CB -0.171 32.440 32.600 0.018 0.000 1.365 74 M HN 0.052 nan 8.290 nan 0.000 0.411 75 R N 1.119 121.648 120.500 0.048 0.000 2.073 75 R HA -0.167 4.173 4.340 -0.001 0.000 0.234 75 R C 1.225 177.548 176.300 0.038 0.000 1.134 75 R CA 1.993 58.116 56.100 0.038 0.000 0.952 75 R CB -0.732 29.597 30.300 0.049 0.000 0.850 75 R HN 0.359 nan 8.270 nan 0.000 0.433 76 D N -0.360 120.072 120.400 0.053 0.000 2.144 76 D HA -0.185 4.454 4.640 -0.001 0.000 0.199 76 D C 1.873 178.214 176.300 0.068 0.000 0.984 76 D CA 1.067 55.096 54.000 0.048 0.000 0.834 76 D CB -0.602 40.228 40.800 0.049 0.000 0.955 76 D HN 0.538 nan 8.370 nan 0.000 0.465 77 H N 0.588 119.646 119.070 -0.020 0.000 2.423 77 H HA -0.112 4.444 4.556 -0.001 0.000 0.297 77 H C 1.871 177.176 175.328 -0.039 0.000 1.075 77 H CA 1.367 57.399 56.048 -0.028 0.000 1.342 77 H CB 0.509 30.254 29.762 -0.028 0.000 1.395 77 H HN -0.002 nan 8.280 nan 0.000 0.530 78 E N 0.977 121.111 120.200 -0.110 0.000 2.106 78 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 78 E C 2.428 178.931 176.600 -0.162 0.000 0.984 78 E CA 0.972 57.266 56.400 -0.175 0.000 0.806 78 E CB -0.033 29.618 29.700 -0.082 0.000 0.750 78 E HN 0.401 nan 8.360 nan 0.000 0.458 79 R N -0.034 120.409 120.500 -0.095 0.000 2.092 79 R HA -0.015 4.325 4.340 -0.001 0.000 0.231 79 R C 2.135 178.379 176.300 -0.094 0.000 1.119 79 R CA 1.443 57.494 56.100 -0.081 0.000 0.970 79 R CB -0.088 30.189 30.300 -0.038 0.000 0.864 79 R HN 0.072 nan 8.270 nan 0.000 0.440 80 K N 0.234 120.578 120.400 -0.093 0.000 2.432 80 K HA -0.012 4.308 4.320 -0.001 0.000 0.196 80 K C 0.081 176.607 176.600 -0.122 0.000 1.038 80 K CA 0.583 56.822 56.287 -0.080 0.000 0.986 80 K CB 0.261 32.744 32.500 -0.029 0.000 0.782 80 K HN 0.069 nan 8.250 nan 0.000 0.485 81 E N 0.676 120.758 120.200 -0.196 0.000 2.204 81 E HA 0.080 4.430 4.350 -0.001 0.000 0.276 81 E C 0.219 176.692 176.600 -0.212 0.000 0.974 81 E CA -0.078 56.194 56.400 -0.214 0.000 0.815 81 E CB 1.517 31.032 29.700 -0.308 0.000 1.119 81 E HN 0.124 nan 8.360 nan 0.000 0.393 82 E N 0.556 120.643 120.200 -0.188 0.000 2.170 82 E HA -0.032 4.317 4.350 -0.001 0.000 0.191 82 E C 0.834 177.251 176.600 -0.305 0.000 0.981 82 E CA 0.676 56.954 56.400 -0.203 0.000 0.830 82 E CB 0.186 29.805 29.700 -0.136 0.000 0.775 82 E HN 0.582 nan 8.360 nan 0.000 0.470 83 T N -1.610 112.772 114.554 -0.287 0.000 2.884 83 T HA 0.361 4.711 4.350 -0.001 0.000 0.277 83 T C -0.028 174.406 174.700 -0.443 0.000 0.976 83 T CA -0.826 61.064 62.100 -0.350 0.000 0.956 83 T CB 0.578 69.360 68.868 -0.143 0.000 1.113 83 T HN -0.157 nan 8.240 nan 0.000 0.554 84 F N 1.608 121.498 119.950 -0.101 0.000 2.412 84 F HA 0.411 4.937 4.527 -0.001 0.000 0.348 84 F C 1.639 177.368 175.800 -0.118 0.000 1.102 84 F CA -0.584 57.346 58.000 -0.116 0.000 1.196 84 F CB 0.895 39.830 39.000 -0.109 0.000 1.144 84 F HN 0.807 nan 8.300 nan 0.000 0.541 85 T N 0.882 115.447 114.554 0.019 0.000 2.918 85 T HA 0.479 4.829 4.350 -0.001 0.000 0.283 85 T C -2.765 171.934 174.700 -0.003 0.000 1.001 85 T CA -2.547 59.538 62.100 -0.024 0.000 1.041 85 T CB 1.354 70.160 68.868 -0.102 0.000 1.028 85 T HN 0.164 nan 8.240 nan 0.000 0.511 86 P HA 0.189 nan 4.420 nan 0.000 0.267 86 P C -0.200 177.038 177.300 -0.103 0.000 1.205 86 P CA -0.328 62.747 63.100 -0.041 0.000 0.765 86 P CB 0.325 32.013 31.700 -0.021 0.000 0.828 87 M N 5.214 124.709 119.600 -0.174 0.000 2.283 87 M HA 0.238 4.717 4.480 -0.001 0.000 0.314 87 M C -1.209 174.892 176.300 -0.332 0.000 1.153 87 M CA -2.547 52.562 55.300 -0.319 0.000 1.084 87 M CB -0.120 32.220 32.600 -0.432 0.000 1.468 87 M HN 0.180 nan 8.290 nan 0.000 0.474 88 P HA -0.056 nan 4.420 nan 0.000 0.218 88 P C 0.040 176.930 177.300 -0.683 0.000 1.148 88 P CA 0.907 63.611 63.100 -0.661 0.000 0.822 88 P CB 0.322 31.341 31.700 -1.134 0.000 0.784 89 S N -2.070 113.266 115.700 -0.606 0.000 2.546 89 S HA 0.415 4.884 4.470 -0.001 0.000 0.274 89 S C -2.424 172.121 174.600 -0.092 0.000 1.121 89 S CA -1.712 56.337 58.200 -0.251 0.000 0.887 89 S CB 1.303 64.419 63.200 -0.141 0.000 1.094 89 S HN -0.205 nan 8.310 nan 0.000 0.474 90 P HA 0.083 nan 4.420 nan 0.000 0.242 90 P C -0.482 176.529 177.300 -0.481 0.000 1.197 90 P CA 0.719 63.666 63.100 -0.255 0.000 0.765 90 P CB -0.270 31.250 31.700 -0.300 0.000 0.936 91 Y N -1.297 119.046 120.300 0.073 0.000 2.614 91 Y HA 0.175 4.724 4.550 -0.001 0.000 0.296 91 Y C 1.623 177.563 175.900 0.068 0.000 0.942 91 Y CA -1.095 57.039 58.100 0.057 0.000 1.111 91 Y CB -0.585 37.915 38.460 0.067 0.000 1.182 91 Y HN -0.139 nan 8.280 nan 0.000 0.624 92 Y N -1.507 118.820 120.300 0.044 0.000 2.224 92 Y HA -0.236 4.313 4.550 -0.001 0.000 0.289 92 Y C 2.001 178.015 175.900 0.190 0.000 1.146 92 Y CA 1.548 59.646 58.100 -0.003 0.000 1.182 92 Y CB -0.231 38.059 38.460 -0.284 0.000 0.983 92 Y HN 0.330 nan 8.280 nan 0.000 0.524 93 M N 1.087 120.284 119.600 -0.671 0.000 2.200 93 M HA -0.036 4.444 4.480 -0.001 0.000 0.265 93 M C 1.507 177.734 176.300 -0.122 0.000 1.066 93 M CA 1.706 56.732 55.300 -0.457 0.000 1.127 93 M CB -0.205 32.068 32.600 -0.544 0.000 1.379 93 M HN 0.289 nan 8.290 nan 0.000 0.420 94 E N -0.308 119.885 120.200 -0.012 0.000 2.072 94 E HA -0.068 4.282 4.350 -0.001 0.000 0.190 94 E C 1.967 178.633 176.600 0.110 0.000 0.982 94 E CA 1.245 57.681 56.400 0.061 0.000 0.803 94 E CB -0.382 29.391 29.700 0.121 0.000 0.755 94 E HN 0.436 nan 8.360 nan 0.000 0.453 95 L N 0.568 121.912 121.223 0.202 0.000 1.994 95 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 95 L C 2.313 179.287 176.870 0.175 0.000 1.071 95 L CA 1.627 56.604 54.840 0.229 0.000 0.745 95 L CB -1.079 41.225 42.059 0.409 0.000 0.892 95 L HN 0.223 nan 8.230 nan 0.000 0.431 96 T N -0.220 114.473 114.554 0.233 0.000 2.635 96 T HA -0.247 4.103 4.350 -0.001 0.000 0.267 96 T C 1.984 176.718 174.700 0.057 0.000 1.040 96 T CA 1.568 63.759 62.100 0.152 0.000 1.156 96 T CB -0.211 68.787 68.868 0.216 0.000 0.863 96 T HN 0.210 nan 8.240 nan 0.000 0.430 97 K N 1.043 121.461 120.400 0.029 0.000 2.032 97 K HA -0.084 4.236 4.320 -0.001 0.000 0.209 97 K C 2.331 178.919 176.600 -0.021 0.000 1.048 97 K CA 1.418 57.692 56.287 -0.021 0.000 0.927 97 K CB -0.574 31.897 32.500 -0.049 0.000 0.712 97 K HN 0.361 nan 8.250 nan 0.000 0.441 98 L N 0.852 122.096 121.223 0.035 0.000 2.056 98 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 98 L C 2.576 179.504 176.870 0.096 0.000 1.078 98 L CA 0.899 55.797 54.840 0.096 0.000 0.749 98 L CB -0.353 41.795 42.059 0.148 0.000 0.901 98 L HN 0.168 nan 8.230 nan 0.000 0.433 99 L N -0.616 120.642 121.223 0.059 0.000 2.141 99 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 99 L C 2.395 179.264 176.870 -0.002 0.000 1.094 99 L CA 0.932 55.793 54.840 0.035 0.000 0.763 99 L CB -0.347 41.709 42.059 -0.006 0.000 0.908 99 L HN 0.307 nan 8.230 nan 0.000 0.437 100 L N -0.659 120.548 121.223 -0.028 0.000 2.179 100 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 100 L C 1.908 178.723 176.870 -0.092 0.000 1.096 100 L CA 0.697 55.510 54.840 -0.046 0.000 0.779 100 L CB -0.470 41.567 42.059 -0.037 0.000 0.922 100 L HN 0.277 nan 8.230 nan 0.000 0.443 101 N N -0.982 117.614 118.700 -0.175 0.000 2.396 101 N HA -0.102 4.638 4.740 -0.001 0.000 0.180 101 N C 1.492 176.712 175.510 -0.483 0.000 1.028 101 N CA 0.958 53.795 53.050 -0.356 0.000 0.893 101 N CB 0.079 38.260 38.487 -0.511 0.000 0.967 101 N HN 0.343 nan 8.380 nan 0.000 0.440 102 H N -2.415 116.653 119.070 -0.002 0.000 3.241 102 H HA 0.523 5.079 4.556 -0.001 0.000 0.260 102 H C -0.061 175.264 175.328 -0.005 0.000 1.084 102 H CA 0.274 56.322 56.048 -0.001 0.000 1.203 102 H CB 0.958 30.723 29.762 0.004 0.000 1.524 102 H HN 0.099 nan 8.280 nan 0.000 0.521 103 A N 0.942 123.806 122.820 0.072 0.000 2.709 103 A HA 0.195 4.515 4.320 -0.001 0.000 0.241 103 A C 1.407 178.993 177.584 0.003 0.000 0.879 103 A CA 0.207 52.266 52.037 0.037 0.000 1.120 103 A CB -0.216 18.805 19.000 0.035 0.000 1.226 103 A HN 0.175 nan 8.150 nan 0.000 0.468 104 S N 0.713 116.408 115.700 -0.008 0.000 2.442 104 S HA -0.175 4.294 4.470 -0.001 0.000 0.236 104 S C 1.298 175.889 174.600 -0.014 0.000 1.007 104 S CA 1.293 59.482 58.200 -0.018 0.000 0.965 104 S CB -0.408 62.778 63.200 -0.024 0.000 0.773 104 S HN 0.706 nan 8.310 nan 0.000 0.504 105 D N 1.214 121.610 120.400 -0.007 0.000 2.363 105 D HA -0.036 4.604 4.640 -0.001 0.000 0.226 105 D C 0.788 177.082 176.300 -0.009 0.000 1.020 105 D CA 0.353 54.350 54.000 -0.006 0.000 0.892 105 D CB -0.738 40.062 40.800 0.001 0.000 0.900 105 D HN 0.648 nan 8.370 nan 0.000 0.531 106 N N -0.512 118.180 118.700 -0.013 0.000 2.181 106 N HA 0.224 4.964 4.740 -0.001 0.000 0.207 106 N C -0.164 175.326 175.510 -0.033 0.000 1.182 106 N CA -0.205 52.833 53.050 -0.020 0.000 0.893 106 N CB 1.327 39.803 38.487 -0.017 0.000 1.032 106 N HN 0.080 nan 8.380 nan 0.000 0.513 107 I N 2.986 123.536 120.570 -0.034 0.000 2.382 107 I HA 0.326 4.496 4.170 -0.001 0.000 0.286 107 I C -2.333 173.764 176.117 -0.033 0.000 1.002 107 I CA -2.143 59.129 61.300 -0.045 0.000 1.135 107 I CB 1.800 39.767 38.000 -0.055 0.000 1.288 107 I HN -0.239 nan 8.210 nan 0.000 0.448 108 P HA 0.111 nan 4.420 nan 0.000 0.275 108 P C -0.570 176.720 177.300 -0.017 0.000 1.227 108 P CA -0.183 62.903 63.100 -0.022 0.000 0.781 108 P CB 0.724 32.411 31.700 -0.022 0.000 0.906 109 K N 0.841 121.235 120.400 -0.009 0.000 3.129 109 K HA -0.233 4.087 4.320 -0.001 0.000 0.273 109 K C 1.262 177.861 176.600 -0.001 0.000 1.123 109 K CA 0.502 56.788 56.287 -0.002 0.000 0.800 109 K CB -2.126 30.375 32.500 0.002 0.000 1.238 109 K HN 0.551 nan 8.250 nan 0.000 0.492 110 A N 0.938 123.754 122.820 -0.007 0.000 1.958 110 A HA -0.292 4.027 4.320 -0.001 0.000 0.221 110 A C 1.757 179.342 177.584 0.002 0.000 1.178 110 A CA 2.229 54.261 52.037 -0.007 0.000 0.642 110 A CB -0.202 18.790 19.000 -0.014 0.000 0.816 110 A HN 0.432 nan 8.150 nan 0.000 0.453 111 D N -0.582 119.819 120.400 0.003 0.000 2.178 111 D HA -0.084 4.555 4.640 -0.001 0.000 0.202 111 D C 1.955 178.265 176.300 0.017 0.000 0.974 111 D CA 1.345 55.349 54.000 0.007 0.000 0.841 111 D CB -0.297 40.506 40.800 0.004 0.000 0.953 111 D HN 0.702 nan 8.370 nan 0.000 0.478 112 E N -0.079 120.133 120.200 0.019 0.000 2.216 112 E HA 0.011 4.361 4.350 -0.001 0.000 0.192 112 E C 2.206 178.832 176.600 0.042 0.000 0.988 112 E CA 0.170 56.587 56.400 0.028 0.000 0.834 112 E CB 0.279 29.993 29.700 0.024 0.000 0.772 112 E HN 0.305 nan 8.360 nan 0.000 0.479 113 I N 0.983 121.576 120.570 0.040 0.000 2.286 113 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 113 I C 2.753 178.917 176.117 0.079 0.000 1.104 113 I CA 0.803 62.140 61.300 0.062 0.000 1.397 113 I CB -0.189 37.835 38.000 0.040 0.000 1.072 113 I HN 0.031 nan 8.210 nan 0.000 0.417 114 R N 0.632 121.164 120.500 0.053 0.000 2.083 114 R HA -0.181 4.159 4.340 -0.001 0.000 0.237 114 R C 2.279 178.616 176.300 0.060 0.000 1.137 114 R CA 2.249 58.378 56.100 0.048 0.000 0.951 114 R CB -0.341 29.971 30.300 0.018 0.000 0.851 114 R HN 0.216 nan 8.270 nan 0.000 0.434 115 T N 1.524 116.110 114.554 0.053 0.000 2.746 115 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 115 T C 1.801 176.550 174.700 0.082 0.000 1.039 115 T CA 1.470 63.604 62.100 0.058 0.000 1.142 115 T CB -0.120 68.775 68.868 0.045 0.000 0.866 115 T HN 0.180 nan 8.240 nan 0.000 0.444 116 L N 0.583 121.860 121.223 0.090 0.000 2.046 116 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 116 L C 2.620 179.583 176.870 0.154 0.000 1.077 116 L CA 0.863 55.769 54.840 0.109 0.000 0.747 116 L CB -0.641 41.481 42.059 0.105 0.000 0.896 116 L HN 0.140 nan 8.230 nan 0.000 0.432 117 V N -0.397 119.628 119.914 0.185 0.000 2.515 117 V HA -0.241 3.878 4.120 -0.001 0.000 0.250 117 V C 2.533 178.793 176.094 0.277 0.000 1.058 117 V CA 1.500 63.963 62.300 0.272 0.000 1.064 117 V CB -0.389 31.606 31.823 0.286 0.000 0.675 117 V HN 0.312 nan 8.190 nan 0.000 0.461 118 K N 0.631 121.140 120.400 0.182 0.000 2.026 118 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 118 K C 1.869 178.609 176.600 0.233 0.000 1.048 118 K CA 1.862 58.251 56.287 0.169 0.000 0.929 118 K CB -0.573 31.980 32.500 0.088 0.000 0.713 118 K HN 0.521 nan 8.250 nan 0.000 0.439 119 D N -0.661 119.844 120.400 0.175 0.000 2.104 119 D HA -0.203 4.436 4.640 -0.001 0.000 0.194 119 D C 1.855 178.260 176.300 0.175 0.000 0.994 119 D CA 1.456 55.547 54.000 0.151 0.000 0.830 119 D CB -0.060 40.803 40.800 0.105 0.000 0.959 119 D HN 0.119 nan 8.370 nan 0.000 0.452 120 M N -0.152 119.566 119.600 0.197 0.000 2.082 120 M HA -0.135 4.344 4.480 -0.001 0.000 0.258 120 M C 1.933 178.388 176.300 0.258 0.000 1.069 120 M CA 1.623 57.031 55.300 0.181 0.000 1.102 120 M CB -0.904 31.798 32.600 0.169 0.000 1.336 120 M HN 0.440 nan 8.290 nan 0.000 0.404 121 W N 1.108 122.523 121.300 0.193 0.000 2.358 121 W HA -0.213 4.446 4.660 -0.001 0.000 0.303 121 W C 1.310 177.892 176.519 0.106 0.000 1.208 121 W CA 2.055 59.508 57.345 0.179 0.000 1.274 121 W CB -0.730 28.808 29.460 0.130 0.000 1.138 121 W HN 0.280 nan 8.180 nan 0.000 0.515 122 D N 0.023 120.616 120.400 0.322 0.000 2.144 122 D HA -0.152 4.488 4.640 -0.001 0.000 0.199 122 D C 2.165 178.490 176.300 0.042 0.000 0.984 122 D CA 2.272 56.377 54.000 0.176 0.000 0.834 122 D CB -0.725 40.190 40.800 0.191 0.000 0.955 122 D HN 0.100 nan 8.370 nan 0.000 0.465 123 T N 1.256 115.843 114.554 0.054 0.000 2.746 123 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 123 T C 1.938 176.633 174.700 -0.008 0.000 1.039 123 T CA 0.919 63.030 62.100 0.018 0.000 1.142 123 T CB 0.068 68.950 68.868 0.023 0.000 0.866 123 T HN 0.189 nan 8.240 nan 0.000 0.444 124 R N 0.710 121.202 120.500 -0.014 0.000 2.073 124 R HA 0.061 4.401 4.340 -0.001 0.000 0.229 124 R C 2.315 178.597 176.300 -0.031 0.000 1.120 124 R CA 0.923 57.048 56.100 0.042 0.000 0.967 124 R CB -0.549 29.763 30.300 0.020 0.000 0.862 124 R HN 0.370 nan 8.270 nan 0.000 0.436 125 I N 1.358 121.767 120.570 -0.268 0.000 2.394 125 I HA -0.135 4.035 4.170 -0.001 0.000 0.251 125 I C 2.564 178.619 176.117 -0.104 0.000 1.136 125 I CA 1.071 62.200 61.300 -0.286 0.000 1.425 125 I CB -1.472 36.279 38.000 -0.415 0.000 1.079 125 I HN 0.069 nan 8.210 nan 0.000 0.425 126 A N 1.269 124.050 122.820 -0.064 0.000 1.877 126 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 126 A C 2.456 180.028 177.584 -0.020 0.000 1.186 126 A CA 1.976 53.994 52.037 -0.031 0.000 0.620 126 A CB -0.576 18.412 19.000 -0.020 0.000 0.822 126 A HN 0.389 nan 8.150 nan 0.000 0.443 127 K N -0.768 119.623 120.400 -0.014 0.000 2.147 127 K HA -0.121 4.198 4.320 -0.001 0.000 0.205 127 K C 1.795 178.420 176.600 0.042 0.000 1.049 127 K CA 1.405 57.662 56.287 -0.051 0.000 0.936 127 K CB -0.268 32.129 32.500 -0.171 0.000 0.722 127 K HN 0.322 nan 8.250 nan 0.000 0.446 128 L N 1.130 122.458 121.223 0.174 0.000 2.093 128 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 128 L C 2.171 179.081 176.870 0.065 0.000 1.085 128 L CA 1.595 56.555 54.840 0.199 0.000 0.755 128 L CB -0.488 41.594 42.059 0.039 0.000 0.904 128 L HN 0.081 nan 8.230 nan 0.000 0.435 129 R N -1.292 119.219 120.500 0.017 0.000 2.073 129 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 129 R C 2.190 178.506 176.300 0.027 0.000 1.134 129 R CA 1.724 57.828 56.100 0.008 0.000 0.952 129 R CB -0.510 29.779 30.300 -0.019 0.000 0.850 129 R HN 0.298 nan 8.270 nan 0.000 0.433 130 V N -0.251 119.670 119.914 0.013 0.000 2.407 130 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 130 V C 2.238 178.346 176.094 0.024 0.000 1.055 130 V CA 2.121 64.426 62.300 0.009 0.000 1.049 130 V CB -0.416 31.395 31.823 -0.021 0.000 0.662 130 V HN 0.428 nan 8.190 nan 0.000 0.455 131 S N -0.250 115.467 115.700 0.027 0.000 2.387 131 S HA -0.104 4.366 4.470 -0.001 0.000 0.226 131 S C 2.095 176.756 174.600 0.101 0.000 1.026 131 S CA 1.408 59.637 58.200 0.048 0.000 0.972 131 S CB -0.223 63.009 63.200 0.054 0.000 0.814 131 S HN 0.595 nan 8.310 nan 0.000 0.477 132 A N 0.762 123.635 122.820 0.088 0.000 1.969 132 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 132 A C 1.911 179.603 177.584 0.181 0.000 1.169 132 A CA 1.802 53.906 52.037 0.112 0.000 0.635 132 A CB -0.899 18.149 19.000 0.081 0.000 0.810 132 A HN 0.602 nan 8.150 nan 0.000 0.445 133 D N -0.335 120.142 120.400 0.128 0.000 2.144 133 D HA -0.067 4.572 4.640 -0.001 0.000 0.200 133 D C 2.087 178.453 176.300 0.110 0.000 0.978 133 D CA 1.584 55.652 54.000 0.114 0.000 0.833 133 D CB -0.015 40.829 40.800 0.074 0.000 0.961 133 D HN 0.332 nan 8.370 nan 0.000 0.470 134 S N -0.724 115.040 115.700 0.106 0.000 2.406 134 S HA -0.066 4.403 4.470 -0.001 0.000 0.228 134 S C 1.624 176.291 174.600 0.111 0.000 1.020 134 S CA 0.214 58.465 58.200 0.084 0.000 0.965 134 S CB -0.358 62.881 63.200 0.065 0.000 0.798 134 S HN 0.353 nan 8.310 nan 0.000 0.488 135 F N 2.386 122.345 119.950 0.015 0.000 2.113 135 F HA -0.098 4.428 4.527 -0.001 0.000 0.297 135 F C 2.137 177.949 175.800 0.022 0.000 1.103 135 F CA 1.074 59.082 58.000 0.014 0.000 1.248 135 F CB -0.408 38.599 39.000 0.013 0.000 0.999 135 F HN -0.047 nan 8.300 nan 0.000 0.475 136 V N 0.807 120.832 119.914 0.185 0.000 2.358 136 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 136 V C 2.426 178.521 176.094 0.002 0.000 1.047 136 V CA 2.054 64.407 62.300 0.088 0.000 1.035 136 V CB -0.639 31.274 31.823 0.150 0.000 0.658 136 V HN 0.263 nan 8.190 nan 0.000 0.452 137 R N -0.231 120.278 120.500 0.016 0.000 2.115 137 R HA -0.106 4.234 4.340 -0.001 0.000 0.230 137 R C 2.101 178.380 176.300 -0.036 0.000 1.111 137 R CA 1.115 57.214 56.100 -0.002 0.000 0.976 137 R CB -0.192 30.116 30.300 0.013 0.000 0.870 137 R HN 0.595 nan 8.270 nan 0.000 0.445 138 Q N 0.461 120.219 119.800 -0.070 0.000 2.403 138 Q HA 0.009 4.349 4.340 -0.001 0.000 0.203 138 Q C -0.350 175.563 176.000 -0.145 0.000 0.932 138 Q CA -0.016 55.731 55.803 -0.095 0.000 0.945 138 Q CB 0.543 29.224 28.738 -0.096 0.000 1.045 138 Q HN 0.264 nan 8.270 nan 0.000 0.511 139 Q N 1.434 121.130 119.800 -0.174 0.000 2.439 139 Q HA -0.173 4.167 4.340 -0.001 0.000 0.325 139 Q C -0.829 175.005 176.000 -0.276 0.000 1.372 139 Q CA 0.438 56.129 55.803 -0.186 0.000 0.909 139 Q CB -0.821 27.863 28.738 -0.090 0.000 1.167 139 Q HN 0.358 nan 8.270 nan 0.000 0.418 140 E N -0.515 119.339 120.200 -0.577 0.000 2.374 140 E HA 0.327 4.677 4.350 -0.001 0.000 0.260 140 E C 0.647 176.957 176.600 -0.484 0.000 1.101 140 E CA 0.590 56.615 56.400 -0.626 0.000 0.907 140 E CB 0.923 29.993 29.700 -1.051 0.000 1.014 140 E HN 0.433 nan 8.360 nan 0.000 0.427 141 A N 1.612 124.364 122.820 -0.112 0.000 2.508 141 A HA 0.117 4.436 4.320 -0.001 0.000 0.250 141 A C 0.033 177.789 177.584 0.286 0.000 1.208 141 A CA 0.261 52.356 52.037 0.097 0.000 0.960 141 A CB 0.001 19.053 19.000 0.086 0.000 1.099 141 A HN 0.643 nan 8.150 nan 0.000 0.542 142 H N -1.672 117.549 119.070 0.252 0.000 3.068 142 H HA 0.680 5.236 4.556 -0.001 0.000 0.342 142 H C -1.209 174.353 175.328 0.391 0.000 1.284 142 H CA 0.073 56.280 56.048 0.265 0.000 1.181 142 H CB 1.248 31.082 29.762 0.120 0.000 1.898 142 H HN 0.467 nan 8.280 nan 0.000 0.540 143 A N 3.365 125.740 122.820 -0.741 0.000 2.589 143 A HA 0.550 4.870 4.320 -0.001 0.000 0.296 143 A C -1.616 175.631 177.584 -0.560 0.000 1.062 143 A CA -0.886 50.872 52.037 -0.466 0.000 0.686 143 A CB 1.801 20.685 19.000 -0.193 0.000 1.282 143 A HN 0.661 nan 8.150 nan 0.000 0.404 144 K N 1.091 121.338 120.400 -0.254 0.000 2.244 144 K HA 0.698 5.018 4.320 -0.001 0.000 0.260 144 K C -1.425 175.152 176.600 -0.038 0.000 0.951 144 K CA -0.653 55.575 56.287 -0.098 0.000 0.826 144 K CB 0.776 33.289 32.500 0.021 0.000 1.108 144 K HN 0.691 nan 8.250 nan 0.000 0.433 145 L N 1.883 123.086 121.223 -0.033 0.000 2.551 145 L HA 0.384 4.724 4.340 -0.001 0.000 0.248 145 L C 0.115 176.975 176.870 -0.017 0.000 1.509 145 L CA -0.667 54.177 54.840 0.007 0.000 0.842 145 L CB 1.064 43.083 42.059 -0.068 0.000 1.087 145 L HN 0.488 nan 8.230 nan 0.000 0.512 146 D N 0.969 121.378 120.400 0.016 0.000 2.172 146 D HA -0.161 4.479 4.640 -0.001 0.000 0.196 146 D C 0.893 177.183 176.300 -0.017 0.000 0.999 146 D CA 1.573 55.574 54.000 0.002 0.000 0.856 146 D CB 0.238 41.050 40.800 0.019 0.000 0.934 146 D HN 0.565 nan 8.370 nan 0.000 0.453 147 N N -0.188 118.513 118.700 0.002 0.000 2.187 147 N HA 0.092 4.832 4.740 -0.001 0.000 0.212 147 N C 0.214 175.654 175.510 -0.117 0.000 1.152 147 N CA -0.120 52.912 53.050 -0.029 0.000 0.872 147 N CB 1.027 39.529 38.487 0.026 0.000 1.025 147 N HN 0.211 nan 8.380 nan 0.000 0.514 148 L N 1.208 122.292 121.223 -0.232 0.000 2.416 148 L HA 0.083 4.423 4.340 -0.001 0.000 0.272 148 L C 0.811 177.540 176.870 -0.234 0.000 1.161 148 L CA 0.461 55.065 54.840 -0.394 0.000 0.845 148 L CB 0.683 42.418 42.059 -0.541 0.000 1.119 148 L HN -0.058 nan 8.230 nan 0.000 0.464 149 T N 2.598 117.040 114.554 -0.186 0.000 2.868 149 T HA 0.070 4.419 4.350 -0.001 0.000 0.292 149 T C 0.945 175.562 174.700 -0.139 0.000 1.028 149 T CA -0.564 61.457 62.100 -0.132 0.000 1.059 149 T CB 1.129 70.000 68.868 0.005 0.000 0.991 149 T HN 0.468 nan 8.240 nan 0.000 0.531 150 L N 3.343 124.472 121.223 -0.156 0.000 2.046 150 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 150 L C 2.268 179.136 176.870 -0.002 0.000 1.077 150 L CA 1.911 56.704 54.840 -0.079 0.000 0.747 150 L CB -0.690 41.337 42.059 -0.054 0.000 0.896 150 L HN 0.738 nan 8.230 nan 0.000 0.432 151 M N -0.501 119.123 119.600 0.041 0.000 2.229 151 M HA -0.154 4.326 4.480 -0.001 0.000 0.264 151 M C 1.971 178.377 176.300 0.178 0.000 1.063 151 M CA 1.659 57.039 55.300 0.133 0.000 1.114 151 M CB -0.329 32.369 32.600 0.163 0.000 1.387 151 M HN 0.383 nan 8.290 nan 0.000 0.420 152 E N -0.424 119.811 120.200 0.060 0.000 2.112 152 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 152 E C 2.029 178.538 176.600 -0.152 0.000 0.979 152 E CA 1.392 57.700 56.400 -0.153 0.000 0.814 152 E CB -0.201 29.294 29.700 -0.342 0.000 0.762 152 E HN 0.533 nan 8.360 nan 0.000 0.460 153 I N 1.664 122.156 120.570 -0.130 0.000 2.315 153 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 153 I C 2.382 178.468 176.117 -0.053 0.000 1.117 153 I CA 0.755 61.982 61.300 -0.122 0.000 1.404 153 I CB -0.175 37.754 38.000 -0.119 0.000 1.071 153 I HN 0.143 nan 8.210 nan 0.000 0.419 154 N N 0.093 118.790 118.700 -0.006 0.000 2.446 154 N HA -0.093 4.647 4.740 -0.001 0.000 0.179 154 N C 1.554 177.094 175.510 0.050 0.000 1.054 154 N CA 1.099 54.164 53.050 0.025 0.000 0.905 154 N CB 0.293 38.806 38.487 0.044 0.000 0.973 154 N HN 0.255 nan 8.380 nan 0.000 0.448 155 T N -0.907 113.691 114.554 0.074 0.000 2.937 155 T HA 0.061 4.411 4.350 -0.001 0.000 0.260 155 T C 1.722 176.463 174.700 0.067 0.000 1.051 155 T CA 0.876 63.040 62.100 0.107 0.000 1.141 155 T CB 0.102 69.109 68.868 0.230 0.000 0.879 155 T HN 0.131 nan 8.240 nan 0.000 0.459 156 S N 0.249 115.964 115.700 0.025 0.000 2.506 156 S HA 0.238 4.708 4.470 -0.001 0.000 0.219 156 S C 2.333 176.969 174.600 0.060 0.000 1.031 156 S CA 0.259 58.474 58.200 0.024 0.000 0.911 156 S CB -0.074 63.103 63.200 -0.038 0.000 0.812 156 S HN 0.534 nan 8.310 nan 0.000 0.497 157 G N 2.596 111.404 108.800 0.013 0.000 2.574 157 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.220 157 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.220 157 G C 1.409 176.320 174.900 0.018 0.000 1.173 157 G CA 1.989 47.086 45.100 -0.004 0.000 0.772 157 G HN 0.492 nan 8.290 nan 0.000 0.585 158 T N 0.636 115.214 114.554 0.041 0.000 2.746 158 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 158 T C 1.948 176.670 174.700 0.037 0.000 1.039 158 T CA 1.224 63.340 62.100 0.028 0.000 1.142 158 T CB -0.326 68.566 68.868 0.040 0.000 0.866 158 T HN 0.248 nan 8.240 nan 0.000 0.444 159 F N 1.601 121.534 119.950 -0.028 0.000 2.065 159 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 159 F C 2.020 177.798 175.800 -0.036 0.000 1.112 159 F CA 1.217 59.204 58.000 -0.021 0.000 1.212 159 F CB -0.494 38.502 39.000 -0.006 0.000 0.975 159 F HN 0.042 nan 8.300 nan 0.000 0.476 160 L N -0.254 121.036 121.223 0.112 0.000 1.989 160 L HA -0.275 4.064 4.340 -0.001 0.000 0.211 160 L C 2.675 179.486 176.870 -0.098 0.000 1.071 160 L CA 2.155 56.996 54.840 0.003 0.000 0.749 160 L CB -1.132 40.923 42.059 -0.008 0.000 0.890 160 L HN 0.366 nan 8.230 nan 0.000 0.431 161 T N -3.512 110.983 114.554 -0.097 0.000 2.788 161 T HA -0.287 4.063 4.350 -0.001 0.000 0.268 161 T C 1.731 176.331 174.700 -0.166 0.000 1.044 161 T CA 1.405 63.441 62.100 -0.107 0.000 1.139 161 T CB -0.298 68.519 68.868 -0.085 0.000 0.867 161 T HN 0.325 nan 8.240 nan 0.000 0.454 162 Q N 1.080 120.740 119.800 -0.233 0.000 2.079 162 Q HA 0.038 4.378 4.340 -0.001 0.000 0.200 162 Q C 2.567 178.229 176.000 -0.564 0.000 0.974 162 Q CA 1.414 56.981 55.803 -0.393 0.000 0.840 162 Q CB -0.537 27.994 28.738 -0.345 0.000 0.898 162 Q HN 0.683 nan 8.270 nan 0.000 0.430 163 A N 0.441 123.000 122.820 -0.435 0.000 1.898 163 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 163 A C 2.010 179.525 177.584 -0.116 0.000 1.181 163 A CA 1.110 52.970 52.037 -0.296 0.000 0.620 163 A CB -0.662 18.154 19.000 -0.308 0.000 0.819 163 A HN 0.441 nan 8.150 nan 0.000 0.442 164 L N -0.198 120.984 121.223 -0.068 0.000 2.083 164 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 164 L C 2.265 179.165 176.870 0.049 0.000 1.083 164 L CA 1.101 55.972 54.840 0.052 0.000 0.752 164 L CB -0.673 41.447 42.059 0.103 0.000 0.899 164 L HN 0.360 nan 8.230 nan 0.000 0.433 165 N N -0.351 118.316 118.700 -0.055 0.000 2.120 165 N HA -0.181 4.559 4.740 -0.001 0.000 0.188 165 N C 1.774 177.347 175.510 0.105 0.000 1.024 165 N CA 1.435 54.483 53.050 -0.004 0.000 0.852 165 N CB -0.455 37.969 38.487 -0.104 0.000 1.003 165 N HN 0.533 nan 8.380 nan 0.000 0.424 166 H N 0.019 119.111 119.070 0.036 0.000 2.357 166 H HA 0.077 4.633 4.556 -0.001 0.000 0.301 166 H C 2.074 177.423 175.328 0.035 0.000 1.082 166 H CA 0.901 56.962 56.048 0.022 0.000 1.342 166 H CB 0.070 29.822 29.762 -0.016 0.000 1.389 166 H HN 0.116 nan 8.280 nan 0.000 0.511 167 M N -0.260 119.441 119.600 0.169 0.000 2.117 167 M HA -0.219 4.260 4.480 -0.001 0.000 0.262 167 M C 2.114 178.479 176.300 0.109 0.000 1.065 167 M CA 1.490 56.858 55.300 0.113 0.000 1.114 167 M CB -0.230 32.430 32.600 0.101 0.000 1.361 167 M HN 0.302 nan 8.290 nan 0.000 0.408 168 Y N 1.285 121.609 120.300 0.039 0.000 2.224 168 Y HA -0.245 4.305 4.550 -0.001 0.000 0.289 168 Y C 2.236 178.153 175.900 0.029 0.000 1.146 168 Y CA 1.581 59.698 58.100 0.029 0.000 1.182 168 Y CB -0.050 38.427 38.460 0.028 0.000 0.983 168 Y HN -0.005 nan 8.280 nan 0.000 0.524 169 K N 0.380 120.811 120.400 0.052 0.000 2.002 169 K HA -0.133 4.187 4.320 -0.001 0.000 0.209 169 K C 2.194 178.745 176.600 -0.082 0.000 1.048 169 K CA 1.654 57.929 56.287 -0.020 0.000 0.930 169 K CB -0.959 31.586 32.500 0.074 0.000 0.714 169 K HN 0.406 nan 8.250 nan 0.000 0.438 170 L N 0.311 121.514 121.223 -0.034 0.000 2.131 170 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 170 L C 2.515 179.338 176.870 -0.079 0.000 1.092 170 L CA 0.944 55.758 54.840 -0.044 0.000 0.759 170 L CB -0.296 41.755 42.059 -0.015 0.000 0.903 170 L HN 0.161 nan 8.230 nan 0.000 0.435 171 R N 0.015 120.446 120.500 -0.115 0.000 2.323 171 R HA -0.071 4.269 4.340 -0.001 0.000 0.198 171 R C 1.109 177.284 176.300 -0.209 0.000 0.988 171 R CA 1.385 57.402 56.100 -0.139 0.000 1.041 171 R CB 0.131 30.358 30.300 -0.121 0.000 0.926 171 R HN 0.416 nan 8.270 nan 0.000 0.476 172 T N -3.395 111.005 114.554 -0.257 0.000 3.262 172 T HA 0.039 4.388 4.350 -0.001 0.000 0.300 172 T C 0.435 175.045 174.700 -0.151 0.000 0.959 172 T CA -0.250 61.701 62.100 -0.248 0.000 0.936 172 T CB -0.100 68.511 68.868 -0.428 0.000 1.169 172 T HN 0.238 nan 8.240 nan 0.000 0.532 173 N N 1.271 119.904 118.700 -0.113 0.000 2.453 173 N HA 0.044 4.784 4.740 -0.001 0.000 0.183 173 N C 1.107 176.585 175.510 -0.053 0.000 1.041 173 N CA 0.270 53.279 53.050 -0.069 0.000 0.900 173 N CB -0.535 37.920 38.487 -0.053 0.000 0.961 173 N HN 0.341 nan 8.380 nan 0.000 0.443 174 L N -0.415 120.774 121.223 -0.057 0.000 2.682 174 L HA 0.291 4.630 4.340 -0.001 0.000 0.240 174 L C 0.126 176.973 176.870 -0.038 0.000 1.178 174 L CA 0.285 55.100 54.840 -0.042 0.000 0.970 174 L CB -0.972 41.063 42.059 -0.040 0.000 1.179 174 L HN 0.237 nan 8.230 nan 0.000 0.435 175 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 175 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 175 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 175 Q CB 0.000 28.714 28.738 -0.041 0.000 1.108 175 Q HN 0.000 nan 8.270 nan 0.000 0.481