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 3m8t_1_A DATA FIRST_RESID 32 DATA SEQUENCE KKWTAPFEPF QLIDNIYYVG TDGIAVYVIK TSQGLILMDT AMPQSTGMIK DATA SEQUENCE DNIAKLGFKV ADIKLILNTH AHLDHTGGFA EIKKETGAQL VAGERDKPLL DATA SEQUENCE EGGYYPGDEK NEDLAFPAVK VDRAVKEGDR VTLGDTTLTA HATPGHSPGc DATA SEQUENCE TSWEMTVKDG KEDREVLFFc SGTVALNRLV GQPTYAGIVD DYRATFAKAK DATA SEQUENCE AMKIDVLLGP HPEVYGMQAK RAEMKDGAPN PFIKPGELVT YATSLSEDFD DATA SEQUENCE KQLAKQTAAL EKK 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.647 176.600 0.078 0.000 0.988 32 K CA 0.000 56.291 56.287 0.006 0.000 0.838 32 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 33 K N 0.252 120.708 120.400 0.093 0.000 2.097 33 K HA -0.106 4.264 4.320 0.084 0.000 0.206 33 K C 1.829 178.643 176.600 0.356 0.000 1.049 33 K CA 1.944 58.356 56.287 0.208 0.000 0.933 33 K CB -0.136 32.505 32.500 0.233 0.000 0.717 33 K HN 0.251 nan 8.250 nan 0.000 0.442 34 W N 0.702 122.049 121.300 0.078 0.000 2.374 34 W HA -0.106 4.631 4.660 0.129 0.000 0.288 34 W C 2.178 178.734 176.519 0.062 0.000 1.218 34 W CA 1.579 58.973 57.345 0.081 0.000 1.245 34 W CB -0.947 28.555 29.460 0.070 0.000 1.126 34 W HN 0.171 nan 8.180 nan 0.000 0.545 35 T N -3.293 111.436 114.554 0.292 0.000 3.069 35 T HA 0.588 4.989 4.350 0.084 0.000 0.252 35 T C 0.683 175.472 174.700 0.149 0.000 1.053 35 T CA 0.156 62.364 62.100 0.180 0.000 0.964 35 T CB -0.226 68.726 68.868 0.140 0.000 1.005 35 T HN -0.041 nan 8.240 nan 0.000 0.532 36 A N 3.400 126.322 122.820 0.170 0.000 2.340 36 A HA 0.642 5.012 4.320 0.084 0.000 0.268 36 A C -2.335 175.358 177.584 0.181 0.000 1.100 36 A CA -1.775 50.354 52.037 0.154 0.000 0.803 36 A CB 0.248 19.341 19.000 0.154 0.000 1.043 36 A HN 0.298 nan 8.150 nan 0.000 0.488 37 P HA 0.381 nan 4.420 nan 0.000 0.274 37 P C -1.117 176.342 177.300 0.264 0.000 1.231 37 P CA 0.147 63.354 63.100 0.179 0.000 0.790 37 P CB 0.667 32.434 31.700 0.112 0.000 0.951 38 F N 0.860 120.899 119.950 0.147 0.000 2.569 38 F HA 0.236 4.821 4.527 0.097 0.000 0.312 38 F C 0.042 175.963 175.800 0.201 0.000 1.109 38 F CA -0.889 57.213 58.000 0.170 0.000 0.919 38 F CB 1.837 40.971 39.000 0.223 0.000 1.211 38 F HN 0.132 nan 8.300 nan 0.000 0.446 39 E N 6.709 126.763 120.200 -0.243 0.000 2.366 39 E HA 0.148 4.549 4.350 0.084 0.000 0.266 39 E C -2.307 174.508 176.600 0.359 0.000 1.015 39 E CA -1.426 54.979 56.400 0.008 0.000 0.906 39 E CB 0.377 30.001 29.700 -0.125 0.000 0.979 39 E HN 0.269 nan 8.360 nan 0.000 0.443 40 P HA 0.215 nan 4.420 nan 0.000 0.274 40 P C -0.545 177.079 177.300 0.541 0.000 1.237 40 P CA -0.123 63.261 63.100 0.473 0.000 0.793 40 P CB 0.370 32.243 31.700 0.288 0.000 0.977 41 F N -2.856 117.305 119.950 0.351 0.000 2.719 41 F HA 0.388 4.971 4.527 0.093 0.000 0.309 41 F C -0.838 175.138 175.800 0.293 0.000 1.138 41 F CA -1.437 56.733 58.000 0.283 0.000 0.943 41 F CB 1.195 40.329 39.000 0.223 0.000 1.304 41 F HN 0.229 nan 8.300 nan 0.000 0.445 42 Q N 2.884 122.875 119.800 0.318 0.000 2.281 42 Q HA 0.244 4.635 4.340 0.084 0.000 0.267 42 Q C -0.153 175.865 176.000 0.030 0.000 1.053 42 Q CA -0.183 55.577 55.803 -0.072 0.000 0.905 42 Q CB 1.283 29.979 28.738 -0.070 0.000 1.195 42 Q HN 1.004 nan 8.270 nan 0.000 0.398 43 L N 5.322 126.402 121.223 -0.239 0.000 2.189 43 L HA 0.399 4.789 4.340 0.084 0.000 0.199 43 L C 0.165 176.944 176.870 -0.151 0.000 1.074 43 L CA 0.540 55.265 54.840 -0.192 0.000 0.783 43 L CB 0.576 42.346 42.059 -0.482 0.000 0.955 43 L HN 0.745 nan 8.230 nan 0.000 0.460 44 I N -0.787 119.659 120.570 -0.206 0.000 2.685 44 I HA 0.195 4.416 4.170 0.084 0.000 0.289 44 I C -0.321 175.706 176.117 -0.150 0.000 1.292 44 I CA -0.477 60.753 61.300 -0.116 0.000 1.050 44 I CB 1.051 39.007 38.000 -0.074 0.000 1.301 44 I HN 0.290 nan 8.210 nan 0.000 0.425 45 D N 4.525 124.864 120.400 -0.102 0.000 3.771 45 D HA -0.324 4.367 4.640 0.084 0.000 0.145 45 D C 0.474 176.703 176.300 -0.119 0.000 0.892 45 D CA 2.348 56.306 54.000 -0.069 0.000 1.080 45 D CB -0.391 40.391 40.800 -0.030 0.000 0.498 45 D HN 0.821 nan 8.370 nan 0.000 0.499 46 N N 1.237 119.919 118.700 -0.031 0.000 2.276 46 N HA 0.123 4.914 4.740 0.084 0.000 0.212 46 N C 0.131 175.701 175.510 0.100 0.000 1.127 46 N CA 0.094 53.209 53.050 0.107 0.000 0.834 46 N CB -0.366 38.211 38.487 0.150 0.000 1.014 46 N HN 0.509 nan 8.380 nan 0.000 0.491 47 I N 1.055 121.552 120.570 -0.122 0.000 2.339 47 I HA 0.296 4.517 4.170 0.084 0.000 0.290 47 I C -0.907 175.075 176.117 -0.225 0.000 0.994 47 I CA -0.915 60.361 61.300 -0.040 0.000 1.191 47 I CB 0.709 38.672 38.000 -0.062 0.000 1.343 47 I HN -0.109 nan 8.210 nan 0.000 0.458 48 Y N 4.973 125.303 120.300 0.051 0.000 2.409 48 Y HA 0.338 4.934 4.550 0.077 0.000 0.343 48 Y C -0.485 175.394 175.900 -0.035 0.000 0.973 48 Y CA -0.842 57.265 58.100 0.011 0.000 1.064 48 Y CB 1.721 40.262 38.460 0.135 0.000 1.207 48 Y HN 0.401 nan 8.280 nan 0.000 0.452 49 Y N 3.576 123.698 120.300 -0.298 0.000 2.365 49 Y HA 0.394 4.999 4.550 0.093 0.000 0.340 49 Y C 0.541 176.328 175.900 -0.188 0.000 1.016 49 Y CA -0.412 57.440 58.100 -0.413 0.000 1.196 49 Y CB 0.871 38.809 38.460 -0.869 0.000 1.167 49 Y HN 0.459 nan 8.280 nan 0.000 0.509 50 V N 3.227 122.876 119.914 -0.442 0.000 3.199 50 V HA 0.561 4.731 4.120 0.084 0.000 0.331 50 V C 0.737 176.653 176.094 -0.295 0.000 1.446 50 V CA 0.314 62.503 62.300 -0.184 0.000 1.120 50 V CB -0.278 31.480 31.823 -0.107 0.000 1.051 50 V HN 0.849 nan 8.190 nan 0.000 0.495 51 G N 1.461 109.831 108.800 -0.716 0.000 2.494 51 G HA2 0.519 4.530 3.960 0.084 0.000 0.270 51 G HA3 0.519 4.530 3.960 0.084 0.000 0.270 51 G C 0.231 175.157 174.900 0.044 0.000 1.423 51 G CA 0.441 45.273 45.100 -0.445 0.000 1.055 51 G HN 0.695 nan 8.290 nan 0.000 0.536 52 T N -3.418 111.189 114.554 0.088 0.000 2.893 52 T HA 0.300 4.700 4.350 0.084 0.000 0.279 52 T C 0.890 175.756 174.700 0.278 0.000 0.991 52 T CA 0.337 62.563 62.100 0.210 0.000 0.950 52 T CB 1.462 70.412 68.868 0.136 0.000 1.223 52 T HN 0.283 nan 8.240 nan 0.000 0.585 53 D N -0.574 119.998 120.400 0.286 0.000 2.263 53 D HA 0.082 4.773 4.640 0.084 0.000 0.208 53 D C 1.774 178.171 176.300 0.163 0.000 0.971 53 D CA 1.467 55.606 54.000 0.231 0.000 0.867 53 D CB -0.610 40.363 40.800 0.288 0.000 0.929 53 D HN 0.743 nan 8.370 nan 0.000 0.492 54 G N -1.118 107.817 108.800 0.225 0.000 3.104 54 G HA2 0.283 4.294 3.960 0.084 0.000 0.237 54 G HA3 0.283 4.294 3.960 0.084 0.000 0.237 54 G C 0.338 175.341 174.900 0.172 0.000 1.035 54 G CA -0.249 45.033 45.100 0.303 0.000 0.844 54 G HN 0.206 nan 8.290 nan 0.000 0.531 55 I N 1.338 121.915 120.570 0.012 0.000 2.499 55 I HA 0.545 4.766 4.170 0.084 0.000 0.288 55 I C -0.331 175.692 176.117 -0.156 0.000 1.048 55 I CA -1.077 60.104 61.300 -0.197 0.000 1.062 55 I CB 2.390 40.149 38.000 -0.401 0.000 1.238 55 I HN 0.010 nan 8.210 nan 0.000 0.426 56 A N 6.660 129.380 122.820 -0.166 0.000 2.289 56 A HA 0.790 5.161 4.320 0.084 0.000 0.298 56 A C -0.559 176.669 177.584 -0.594 0.000 1.208 56 A CA -0.331 51.488 52.037 -0.363 0.000 0.845 56 A CB 0.676 19.704 19.000 0.046 0.000 1.125 56 A HN 0.459 nan 8.150 nan 0.000 0.517 57 V N 2.757 122.073 119.914 -0.996 0.000 2.789 57 V HA 0.561 4.731 4.120 0.084 0.000 0.311 57 V C -1.242 174.280 176.094 -0.954 0.000 1.073 57 V CA -0.478 61.398 62.300 -0.706 0.000 0.921 57 V CB 1.598 33.167 31.823 -0.424 0.000 1.009 57 V HN 0.824 nan 8.190 nan 0.000 0.426 58 Y N 1.453 121.603 120.300 -0.250 0.000 2.512 58 Y HA 0.723 5.244 4.550 -0.048 0.000 0.348 58 Y C -0.244 175.532 175.900 -0.207 0.000 0.990 58 Y CA -1.177 56.811 58.100 -0.187 0.000 1.033 58 Y CB 2.136 40.570 38.460 -0.042 0.000 1.259 58 Y HN 0.328 nan 8.280 nan 0.000 0.461 59 V N 4.318 124.218 119.914 -0.024 0.000 2.435 59 V HA 0.409 4.579 4.120 0.084 0.000 0.290 59 V C -0.300 175.756 176.094 -0.063 0.000 1.030 59 V CA -0.712 61.469 62.300 -0.199 0.000 0.881 59 V CB 1.352 32.848 31.823 -0.545 0.000 0.983 59 V HN 0.570 nan 8.190 nan 0.000 0.445 60 I N 5.005 125.493 120.570 -0.137 0.000 2.355 60 I HA 0.396 4.617 4.170 0.084 0.000 0.288 60 I C 0.165 176.227 176.117 -0.092 0.000 0.999 60 I CA -0.390 60.882 61.300 -0.047 0.000 1.163 60 I CB 1.242 39.183 38.000 -0.097 0.000 1.316 60 I HN 0.505 nan 8.210 nan 0.000 0.454 61 K N 5.895 126.314 120.400 0.031 0.000 2.276 61 K HA 0.389 4.759 4.320 0.084 0.000 0.285 61 K C -0.076 176.551 176.600 0.045 0.000 1.062 61 K CA -0.210 56.096 56.287 0.032 0.000 0.918 61 K CB 0.896 33.534 32.500 0.230 0.000 1.055 61 K HN 0.750 nan 8.250 nan 0.000 0.477 62 T N -0.319 114.235 114.554 0.000 0.000 2.927 62 T HA 0.163 4.564 4.350 0.084 0.000 0.286 62 T C 1.141 175.848 174.700 0.011 0.000 1.040 62 T CA -0.357 61.743 62.100 0.001 0.000 1.010 62 T CB 1.420 70.268 68.868 -0.033 0.000 1.177 62 T HN 0.500 nan 8.240 nan 0.000 0.546 63 S N 0.006 115.711 115.700 0.009 0.000 2.507 63 S HA -0.032 4.488 4.470 0.084 0.000 0.235 63 S C 1.018 175.617 174.600 -0.002 0.000 0.988 63 S CA 0.362 58.568 58.200 0.009 0.000 0.944 63 S CB -0.353 62.851 63.200 0.007 0.000 0.762 63 S HN 0.686 nan 8.310 nan 0.000 0.526 64 Q N 0.892 120.683 119.800 -0.015 0.000 2.141 64 Q HA 0.475 4.866 4.340 0.084 0.000 0.248 64 Q C 0.702 176.681 176.000 -0.036 0.000 0.834 64 Q CA 0.407 56.196 55.803 -0.024 0.000 1.096 64 Q CB 0.729 29.450 28.738 -0.028 0.000 1.189 64 Q HN 0.644 nan 8.270 nan 0.000 0.471 65 G N 0.273 109.052 108.800 -0.034 0.000 2.331 65 G HA2 -0.082 3.928 3.960 0.084 0.000 0.479 65 G HA3 -0.082 3.928 3.960 0.084 0.000 0.479 65 G C -1.483 173.366 174.900 -0.085 0.000 1.262 65 G CA -1.081 43.989 45.100 -0.051 0.000 1.029 65 G HN 0.086 nan 8.290 nan 0.000 0.487 66 L N 0.181 121.328 121.223 -0.127 0.000 2.325 66 L HA 0.693 5.083 4.340 0.084 0.000 0.278 66 L C 0.251 176.998 176.870 -0.204 0.000 1.023 66 L CA -0.911 53.809 54.840 -0.201 0.000 0.811 66 L CB 1.699 43.588 42.059 -0.284 0.000 1.249 66 L HN 0.458 nan 8.230 nan 0.000 0.431 67 I N 3.339 123.771 120.570 -0.230 0.000 2.336 67 I HA 0.262 4.483 4.170 0.084 0.000 0.292 67 I C -0.577 175.371 176.117 -0.283 0.000 0.991 67 I CA -0.617 60.525 61.300 -0.263 0.000 1.227 67 I CB 1.927 39.754 38.000 -0.289 0.000 1.366 67 I HN 0.338 nan 8.210 nan 0.000 0.466 68 L N 7.682 128.739 121.223 -0.277 0.000 2.272 68 L HA 0.456 4.846 4.340 0.084 0.000 0.289 68 L C -0.369 176.338 176.870 -0.272 0.000 1.032 68 L CA -0.377 54.318 54.840 -0.242 0.000 0.810 68 L CB 1.238 43.184 42.059 -0.188 0.000 1.205 68 L HN 0.583 nan 8.230 nan 0.000 0.422 69 M N 5.509 124.959 119.600 -0.250 0.000 2.111 69 M HA 0.419 4.950 4.480 0.084 0.000 0.351 69 M C -0.899 175.349 176.300 -0.087 0.000 1.214 69 M CA 0.318 55.451 55.300 -0.279 0.000 1.120 69 M CB -0.740 31.595 32.600 -0.442 0.000 1.443 69 M HN 0.756 nan 8.290 nan 0.000 0.429 70 D N 0.887 121.289 120.400 0.003 0.000 10.640 70 D HA -0.153 4.538 4.640 0.084 0.000 0.360 70 D C -0.413 175.934 176.300 0.079 0.000 3.073 70 D CA 1.285 55.359 54.000 0.124 0.000 2.519 70 D CB -0.446 40.347 40.800 -0.011 0.000 1.179 70 D HN 0.773 nan 8.370 nan 0.000 0.978 71 T N -3.461 111.030 114.554 -0.106 0.000 2.573 71 T HA 0.892 5.292 4.350 0.084 0.000 0.259 71 T C 0.009 174.537 174.700 -0.286 0.000 0.886 71 T CA 0.148 62.139 62.100 -0.183 0.000 1.110 71 T CB 1.542 70.310 68.868 -0.166 0.000 1.421 71 T HN 0.940 nan 8.240 nan 0.000 0.523 72 A N -0.207 122.448 122.820 -0.275 0.000 3.042 72 A HA 0.790 5.160 4.320 0.084 0.000 0.229 72 A C -0.032 177.387 177.584 -0.276 0.000 1.185 72 A CA -0.996 50.862 52.037 -0.298 0.000 0.844 72 A CB 0.251 19.131 19.000 -0.201 0.000 1.403 72 A HN 0.752 nan 8.150 nan 0.000 0.555 73 M N 0.483 119.974 119.600 -0.182 0.000 2.250 73 M HA 0.113 4.644 4.480 0.084 0.000 0.325 73 M C -1.618 174.647 176.300 -0.058 0.000 1.084 73 M CA -1.626 53.623 55.300 -0.085 0.000 1.161 73 M CB -0.564 32.066 32.600 0.050 0.000 1.481 73 M HN 0.280 nan 8.290 nan 0.000 0.449 74 P HA -0.203 nan 4.420 nan 0.000 0.216 74 P C 1.177 178.487 177.300 0.016 0.000 1.150 74 P CA 1.370 64.474 63.100 0.006 0.000 0.843 74 P CB -0.061 31.672 31.700 0.055 0.000 0.787 75 Q N -1.307 118.510 119.800 0.030 0.000 2.482 75 Q HA 0.082 4.473 4.340 0.084 0.000 0.209 75 Q C 0.930 176.946 176.000 0.026 0.000 0.961 75 Q CA 1.132 56.955 55.803 0.033 0.000 0.945 75 Q CB -0.612 28.154 28.738 0.046 0.000 1.012 75 Q HN 0.148 nan 8.270 nan 0.000 0.515 76 S N 0.515 116.223 115.700 0.012 0.000 2.554 76 S HA 0.090 4.610 4.470 0.084 0.000 0.226 76 S C 1.264 175.859 174.600 -0.008 0.000 0.980 76 S CA 0.052 58.258 58.200 0.009 0.000 0.939 76 S CB 0.465 63.668 63.200 0.005 0.000 0.832 76 S HN 0.395 nan 8.310 nan 0.000 0.486 77 T N 1.823 116.370 114.554 -0.011 0.000 2.788 77 T HA -0.088 4.313 4.350 0.084 0.000 0.268 77 T C 2.149 176.846 174.700 -0.005 0.000 1.044 77 T CA 1.562 63.653 62.100 -0.015 0.000 1.139 77 T CB -0.576 68.288 68.868 -0.007 0.000 0.867 77 T HN 0.552 nan 8.240 nan 0.000 0.454 78 G N 1.117 109.921 108.800 0.006 0.000 2.422 78 G HA2 -0.204 3.807 3.960 0.084 0.000 0.218 78 G HA3 -0.204 3.807 3.960 0.084 0.000 0.218 78 G C 1.544 176.452 174.900 0.014 0.000 1.146 78 G CA 0.845 45.952 45.100 0.011 0.000 0.769 78 G HN 0.462 nan 8.290 nan 0.000 0.547 79 M N 0.193 119.803 119.600 0.017 0.000 2.117 79 M HA -0.038 4.493 4.480 0.084 0.000 0.262 79 M C 2.262 178.573 176.300 0.018 0.000 1.065 79 M CA 1.374 56.690 55.300 0.027 0.000 1.114 79 M CB -0.150 32.473 32.600 0.038 0.000 1.361 79 M HN 0.100 nan 8.290 nan 0.000 0.408 80 I N 0.857 121.424 120.570 -0.005 0.000 2.179 80 I HA -0.278 3.943 4.170 0.084 0.000 0.242 80 I C 2.185 178.292 176.117 -0.016 0.000 1.088 80 I CA 1.613 62.896 61.300 -0.028 0.000 1.357 80 I CB -1.481 36.482 38.000 -0.061 0.000 1.051 80 I HN 0.368 nan 8.210 nan 0.000 0.409 81 K N 0.495 120.890 120.400 -0.008 0.000 2.063 81 K HA -0.199 4.172 4.320 0.084 0.000 0.208 81 K C 1.708 178.318 176.600 0.016 0.000 1.048 81 K CA 1.522 57.809 56.287 -0.001 0.000 0.928 81 K CB -0.149 32.352 32.500 0.001 0.000 0.713 81 K HN 0.288 nan 8.250 nan 0.000 0.442 82 D N 0.595 121.007 120.400 0.021 0.000 2.144 82 D HA -0.110 4.580 4.640 0.084 0.000 0.200 82 D C 1.614 177.941 176.300 0.044 0.000 0.978 82 D CA 0.889 54.907 54.000 0.030 0.000 0.833 82 D CB -0.267 40.551 40.800 0.031 0.000 0.961 82 D HN 0.127 nan 8.370 nan 0.000 0.470 83 N N 0.623 119.352 118.700 0.049 0.000 2.120 83 N HA -0.077 4.713 4.740 0.084 0.000 0.188 83 N C 2.083 177.645 175.510 0.087 0.000 1.024 83 N CA 0.389 53.484 53.050 0.074 0.000 0.852 83 N CB -0.271 38.261 38.487 0.074 0.000 1.003 83 N HN 0.283 nan 8.380 nan 0.000 0.424 84 I N 1.061 121.671 120.570 0.067 0.000 2.163 84 I HA -0.279 3.942 4.170 0.084 0.000 0.243 84 I C 2.256 178.459 176.117 0.144 0.000 1.085 84 I CA 1.271 62.637 61.300 0.110 0.000 1.347 84 I CB -0.309 37.711 38.000 0.033 0.000 1.044 84 I HN 0.083 nan 8.210 nan 0.000 0.408 85 A N 0.534 123.399 122.820 0.076 0.000 1.930 85 A HA -0.199 4.171 4.320 0.084 0.000 0.217 85 A C 2.277 179.875 177.584 0.023 0.000 1.175 85 A CA 1.459 53.523 52.037 0.045 0.000 0.627 85 A CB -0.418 18.599 19.000 0.028 0.000 0.815 85 A HN 0.319 nan 8.150 nan 0.000 0.443 86 K N -0.372 120.052 120.400 0.039 0.000 2.209 86 K HA 0.008 4.378 4.320 0.084 0.000 0.204 86 K C 1.362 177.969 176.600 0.012 0.000 1.048 86 K CA 1.037 57.343 56.287 0.032 0.000 0.940 86 K CB -0.278 32.257 32.500 0.059 0.000 0.729 86 K HN 0.470 nan 8.250 nan 0.000 0.451 87 L N -0.573 120.656 121.223 0.009 0.000 2.599 87 L HA 0.064 4.455 4.340 0.084 0.000 0.230 87 L C 1.162 177.833 176.870 -0.332 0.000 1.141 87 L CA 0.467 55.251 54.840 -0.093 0.000 0.877 87 L CB 0.008 42.059 42.059 -0.013 0.000 1.009 87 L HN 0.466 nan 8.230 nan 0.000 0.447 88 G N -0.717 107.939 108.800 -0.239 0.000 2.176 88 G HA2 -0.267 3.743 3.960 0.084 0.000 0.232 88 G HA3 -0.267 3.743 3.960 0.084 0.000 0.232 88 G C 0.106 174.811 174.900 -0.326 0.000 0.986 88 G CA -0.506 44.427 45.100 -0.278 0.000 0.643 88 G HN 0.119 nan 8.290 nan 0.000 0.522 89 F N 1.085 120.970 119.950 -0.108 0.000 2.380 89 F HA 0.619 5.202 4.527 0.094 0.000 0.325 89 F C 0.973 176.726 175.800 -0.078 0.000 1.136 89 F CA -0.472 57.458 58.000 -0.116 0.000 1.171 89 F CB 0.792 39.699 39.000 -0.155 0.000 1.230 89 F HN -0.233 nan 8.300 nan 0.000 0.554 90 K N 1.575 122.071 120.400 0.159 0.000 2.265 90 K HA 0.298 4.669 4.320 0.084 0.000 0.267 90 K C 0.679 177.298 176.600 0.032 0.000 0.994 90 K CA -0.369 55.957 56.287 0.065 0.000 0.860 90 K CB 1.759 34.279 32.500 0.034 0.000 1.099 90 K HN 0.409 nan 8.250 nan 0.000 0.448 91 V N 2.165 122.085 119.914 0.012 0.000 2.380 91 V HA -0.318 3.853 4.120 0.084 0.000 0.251 91 V C 2.195 178.270 176.094 -0.031 0.000 1.063 91 V CA 2.533 64.821 62.300 -0.020 0.000 1.055 91 V CB -0.663 31.150 31.823 -0.015 0.000 0.657 91 V HN 0.885 nan 8.190 nan 0.000 0.455 92 A N -0.457 122.352 122.820 -0.019 0.000 2.076 92 A HA -0.231 4.139 4.320 0.084 0.000 0.220 92 A C 1.775 179.339 177.584 -0.032 0.000 1.160 92 A CA 1.849 53.872 52.037 -0.024 0.000 0.653 92 A CB -0.461 18.530 19.000 -0.014 0.000 0.801 92 A HN 0.565 nan 8.150 nan 0.000 0.455 93 D N -0.453 119.928 120.400 -0.031 0.000 2.340 93 D HA 0.134 4.824 4.640 0.084 0.000 0.220 93 D C 0.259 176.513 176.300 -0.076 0.000 1.039 93 D CA 0.107 54.083 54.000 -0.040 0.000 0.866 93 D CB -0.102 40.689 40.800 -0.015 0.000 0.913 93 D HN 0.470 nan 8.370 nan 0.000 0.523 94 I N 1.566 122.081 120.570 -0.092 0.000 2.517 94 I HA -0.038 4.183 4.170 0.084 0.000 0.285 94 I C 1.521 177.570 176.117 -0.113 0.000 1.106 94 I CA 0.110 61.336 61.300 -0.124 0.000 1.402 94 I CB 0.826 38.747 38.000 -0.132 0.000 1.399 94 I HN -0.334 nan 8.210 nan 0.000 0.535 95 K N 6.259 126.584 120.400 -0.126 0.000 2.350 95 K HA 0.399 4.769 4.320 0.084 0.000 0.196 95 K C 0.038 176.554 176.600 -0.140 0.000 1.084 95 K CA 0.636 56.854 56.287 -0.115 0.000 0.967 95 K CB 0.521 32.960 32.500 -0.101 0.000 0.950 95 K HN 0.457 nan 8.250 nan 0.000 0.512 96 L N 1.337 122.453 121.223 -0.178 0.000 2.401 96 L HA 0.521 4.911 4.340 0.084 0.000 0.266 96 L C -0.746 175.960 176.870 -0.272 0.000 0.991 96 L CA -0.762 53.946 54.840 -0.221 0.000 0.818 96 L CB 2.366 44.282 42.059 -0.239 0.000 1.321 96 L HN -0.162 nan 8.230 nan 0.000 0.413 97 I N 3.349 123.727 120.570 -0.320 0.000 2.389 97 I HA 0.390 4.611 4.170 0.084 0.000 0.288 97 I C -0.958 174.871 176.117 -0.478 0.000 0.999 97 I CA -0.587 60.470 61.300 -0.405 0.000 1.129 97 I CB 1.881 39.587 38.000 -0.490 0.000 1.288 97 I HN 0.245 nan 8.210 nan 0.000 0.444 98 L N 5.850 126.777 121.223 -0.493 0.000 2.331 98 L HA 0.508 4.898 4.340 0.084 0.000 0.275 98 L C -0.213 176.477 176.870 -0.301 0.000 1.022 98 L CA -0.387 54.137 54.840 -0.527 0.000 0.812 98 L CB 1.425 42.882 42.059 -1.002 0.000 1.257 98 L HN 0.484 nan 8.230 nan 0.000 0.435 99 N N -1.123 117.548 118.700 -0.049 0.000 2.314 99 N HA 0.409 5.200 4.740 0.084 0.000 0.304 99 N C 0.620 176.303 175.510 0.289 0.000 1.073 99 N CA 0.059 53.209 53.050 0.166 0.000 0.822 99 N CB 1.646 40.273 38.487 0.233 0.000 1.280 99 N HN 0.716 nan 8.380 nan 0.000 0.489 100 T N -0.964 113.679 114.554 0.149 0.000 2.814 100 T HA 0.021 4.422 4.350 0.084 0.000 0.254 100 T C 0.537 175.269 174.700 0.053 0.000 1.037 100 T CA 0.917 63.089 62.100 0.120 0.000 1.143 100 T CB -0.528 68.349 68.868 0.015 0.000 0.866 100 T HN 0.740 nan 8.240 nan 0.000 0.431 101 H N -1.026 117.980 119.070 -0.108 0.000 3.042 101 H HA 0.620 5.224 4.556 0.079 0.000 0.346 101 H C -1.589 173.639 175.328 -0.165 0.000 1.294 101 H CA -0.806 55.146 56.048 -0.160 0.000 1.141 101 H CB 1.339 30.974 29.762 -0.211 0.000 1.872 101 H HN 0.243 nan 8.280 nan 0.000 0.541 102 A N 2.803 125.555 122.820 -0.113 0.000 3.215 102 A HA 0.256 4.626 4.320 0.084 0.000 0.269 102 A C -0.672 176.867 177.584 -0.074 0.000 1.517 102 A CA -0.352 51.602 52.037 -0.138 0.000 1.221 102 A CB -1.280 17.709 19.000 -0.017 0.000 1.160 102 A HN 0.691 nan 8.150 nan 0.000 0.620 103 H N -0.069 118.967 119.070 -0.056 0.000 2.529 103 H HA 0.339 4.951 4.556 0.094 0.000 0.348 103 H C 1.442 176.595 175.328 -0.293 0.000 1.152 103 H CA -0.778 55.295 56.048 0.042 0.000 1.202 103 H CB 1.810 31.817 29.762 0.408 0.000 1.562 103 H HN 0.415 nan 8.280 nan 0.000 0.515 104 L N 0.123 121.343 121.223 -0.005 0.000 2.189 104 L HA -0.161 4.229 4.340 0.084 0.000 0.214 104 L C 1.405 178.094 176.870 -0.301 0.000 1.097 104 L CA 1.646 56.374 54.840 -0.186 0.000 0.764 104 L CB -0.265 41.910 42.059 0.193 0.000 0.900 104 L HN 0.653 nan 8.230 nan 0.000 0.436 105 D N -1.393 118.803 120.400 -0.340 0.000 2.363 105 D HA -0.191 4.499 4.640 0.084 0.000 0.220 105 D C 1.435 177.106 176.300 -1.049 0.000 0.994 105 D CA 1.033 54.638 54.000 -0.658 0.000 0.890 105 D CB -0.475 39.798 40.800 -0.879 0.000 0.906 105 D HN 0.624 nan 8.370 nan 0.000 0.530 106 H N -0.340 118.435 119.070 -0.491 0.000 3.058 106 H HA 0.129 4.796 4.556 0.185 0.000 0.258 106 H C 1.401 176.184 175.328 -0.908 0.000 1.015 106 H CA 1.226 56.908 56.048 -0.610 0.000 1.210 106 H CB 0.650 30.038 29.762 -0.623 0.000 1.481 106 H HN 0.327 nan 8.280 nan 0.000 0.492 107 T N -2.352 111.601 114.554 -1.001 0.000 3.054 107 T HA 0.152 4.552 4.350 0.084 0.000 0.255 107 T C 2.098 176.206 174.700 -0.985 0.000 1.035 107 T CA 0.487 61.651 62.100 -1.560 0.000 0.941 107 T CB 0.069 68.032 68.868 -1.508 0.000 1.026 107 T HN 0.199 nan 8.240 nan 0.000 0.533 108 G N 1.457 109.896 108.800 -0.601 0.000 2.448 108 G HA2 0.118 4.129 3.960 0.084 0.000 0.219 108 G HA3 0.118 4.129 3.960 0.084 0.000 0.219 108 G C 1.364 176.176 174.900 -0.145 0.000 1.127 108 G CA 0.502 45.449 45.100 -0.255 0.000 0.766 108 G HN 0.642 nan 8.290 nan 0.000 0.552 109 G N -0.730 107.956 108.800 -0.191 0.000 3.126 109 G HA2 0.270 4.280 3.960 0.084 0.000 0.224 109 G HA3 0.270 4.280 3.960 0.084 0.000 0.224 109 G C 1.125 176.092 174.900 0.111 0.000 1.142 109 G CA -0.256 44.823 45.100 -0.035 0.000 0.759 109 G HN 0.180 nan 8.290 nan 0.000 0.550 110 F N 2.301 122.220 119.950 -0.053 0.000 2.075 110 F HA 0.024 4.576 4.527 0.042 0.000 0.297 110 F C 2.869 178.660 175.800 -0.014 0.000 1.113 110 F CA 0.490 58.462 58.000 -0.047 0.000 1.218 110 F CB -1.016 37.954 39.000 -0.050 0.000 0.984 110 F HN 0.255 nan 8.300 nan 0.000 0.472 111 A N -0.396 122.558 122.820 0.223 0.000 1.902 111 A HA -0.239 4.131 4.320 0.084 0.000 0.217 111 A C 2.248 179.880 177.584 0.081 0.000 1.181 111 A CA 1.860 53.976 52.037 0.132 0.000 0.623 111 A CB -0.917 18.158 19.000 0.124 0.000 0.818 111 A HN 0.451 nan 8.150 nan 0.000 0.443 112 E N -0.231 120.015 120.200 0.076 0.000 2.028 112 E HA -0.147 4.253 4.350 0.084 0.000 0.191 112 E C 1.902 178.521 176.600 0.032 0.000 0.988 112 E CA 1.266 57.693 56.400 0.045 0.000 0.799 112 E CB -0.223 29.500 29.700 0.038 0.000 0.755 112 E HN 0.641 nan 8.360 nan 0.000 0.447 113 I N 0.918 121.512 120.570 0.040 0.000 2.315 113 I HA -0.235 3.985 4.170 0.084 0.000 0.248 113 I C 2.732 178.843 176.117 -0.010 0.000 1.117 113 I CA 0.994 62.301 61.300 0.012 0.000 1.404 113 I CB -0.252 37.757 38.000 0.015 0.000 1.071 113 I HN 0.115 nan 8.210 nan 0.000 0.419 114 K N 1.409 121.804 120.400 -0.008 0.000 2.057 114 K HA -0.253 4.118 4.320 0.084 0.000 0.207 114 K C 2.227 178.812 176.600 -0.025 0.000 1.049 114 K CA 1.581 57.845 56.287 -0.039 0.000 0.931 114 K CB -0.004 32.469 32.500 -0.045 0.000 0.714 114 K HN 0.125 nan 8.250 nan 0.000 0.440 115 K N 1.021 121.419 120.400 -0.005 0.000 2.057 115 K HA -0.179 4.191 4.320 0.084 0.000 0.206 115 K C 1.980 178.575 176.600 -0.009 0.000 1.050 115 K CA 1.842 58.127 56.287 -0.004 0.000 0.935 115 K CB -0.016 32.488 32.500 0.007 0.000 0.715 115 K HN 0.326 nan 8.250 nan 0.000 0.439 116 E N -0.364 119.831 120.200 -0.008 0.000 2.208 116 E HA -0.128 4.273 4.350 0.084 0.000 0.193 116 E C 1.414 178.003 176.600 -0.019 0.000 0.988 116 E CA 1.565 57.959 56.400 -0.010 0.000 0.828 116 E CB -0.082 29.615 29.700 -0.006 0.000 0.763 116 E HN 0.387 nan 8.360 nan 0.000 0.478 117 T N -3.749 110.788 114.554 -0.028 0.000 3.015 117 T HA 0.325 4.726 4.350 0.084 0.000 0.250 117 T C 1.663 176.338 174.700 -0.042 0.000 1.057 117 T CA 0.414 62.491 62.100 -0.038 0.000 1.066 117 T CB 0.393 69.229 68.868 -0.053 0.000 0.959 117 T HN 0.399 nan 8.240 nan 0.000 0.488 118 G N 1.825 110.600 108.800 -0.041 0.000 2.155 118 G HA2 -0.075 3.936 3.960 0.084 0.000 0.257 118 G HA3 -0.075 3.936 3.960 0.084 0.000 0.257 118 G C 0.378 175.242 174.900 -0.060 0.000 0.983 118 G CA 0.137 45.211 45.100 -0.044 0.000 0.676 118 G HN 1.203 nan 8.290 nan 0.000 0.528 119 A N -0.641 122.134 122.820 -0.076 0.000 2.448 119 A HA 0.582 4.953 4.320 0.084 0.000 0.239 119 A C 0.634 178.151 177.584 -0.112 0.000 1.080 119 A CA 0.489 52.464 52.037 -0.103 0.000 0.779 119 A CB 0.287 19.210 19.000 -0.128 0.000 1.026 119 A HN 0.591 nan 8.150 nan 0.000 0.499 120 Q N -0.533 119.191 119.800 -0.127 0.000 2.235 120 Q HA 0.480 4.871 4.340 0.084 0.000 0.250 120 Q C -1.041 174.847 176.000 -0.187 0.000 0.909 120 Q CA -0.689 55.035 55.803 -0.132 0.000 0.910 120 Q CB 1.786 30.458 28.738 -0.110 0.000 1.223 120 Q HN 0.586 nan 8.270 nan 0.000 0.432 121 L N 2.860 123.968 121.223 -0.192 0.000 2.282 121 L HA 0.428 4.819 4.340 0.084 0.000 0.288 121 L C -1.320 175.434 176.870 -0.192 0.000 1.033 121 L CA -0.396 54.282 54.840 -0.270 0.000 0.807 121 L CB 1.487 43.365 42.059 -0.301 0.000 1.209 121 L HN 0.361 nan 8.230 nan 0.000 0.423 122 V N 5.102 124.892 119.914 -0.206 0.000 2.448 122 V HA 0.962 5.133 4.120 0.084 0.000 0.295 122 V C -0.010 176.092 176.094 0.013 0.000 1.025 122 V CA -0.062 62.186 62.300 -0.086 0.000 0.859 122 V CB 0.866 32.623 31.823 -0.109 0.000 0.988 122 V HN 1.053 nan 8.190 nan 0.000 0.431 123 A N 3.149 126.018 122.820 0.082 0.000 2.606 123 A HA 0.861 5.232 4.320 0.084 0.000 0.293 123 A C 0.059 177.677 177.584 0.057 0.000 1.082 123 A CA -0.181 51.925 52.037 0.115 0.000 0.685 123 A CB 1.343 20.372 19.000 0.048 0.000 1.284 123 A HN 1.247 nan 8.150 nan 0.000 0.408 124 G N 0.126 108.927 108.800 0.002 0.000 2.353 124 G HA2 0.345 4.356 3.960 0.084 0.000 0.239 124 G HA3 0.345 4.356 3.960 0.084 0.000 0.239 124 G C 0.722 175.583 174.900 -0.065 0.000 1.295 124 G CA 0.601 45.654 45.100 -0.079 0.000 0.884 124 G HN 1.018 nan 8.290 nan 0.000 0.537 125 E N 2.183 122.340 120.200 -0.071 0.000 2.085 125 E HA -0.232 4.169 4.350 0.084 0.000 0.194 125 E C 1.958 178.518 176.600 -0.067 0.000 0.994 125 E CA 0.988 57.353 56.400 -0.057 0.000 0.801 125 E CB -0.091 29.576 29.700 -0.055 0.000 0.743 125 E HN 0.590 nan 8.360 nan 0.000 0.453 126 R N 0.301 120.744 120.500 -0.096 0.000 2.280 126 R HA -0.019 4.372 4.340 0.084 0.000 0.207 126 R C 0.878 177.098 176.300 -0.133 0.000 1.043 126 R CA 0.982 57.009 56.100 -0.122 0.000 1.006 126 R CB 0.088 30.286 30.300 -0.170 0.000 0.885 126 R HN 0.212 nan 8.270 nan 0.000 0.467 127 D N 0.332 120.666 120.400 -0.110 0.000 2.349 127 D HA -0.046 4.644 4.640 0.084 0.000 0.215 127 D C 1.463 177.734 176.300 -0.049 0.000 1.016 127 D CA 0.526 54.471 54.000 -0.092 0.000 0.870 127 D CB 0.215 40.972 40.800 -0.072 0.000 0.917 127 D HN 0.097 nan 8.370 nan 0.000 0.524 128 K N 0.945 121.323 120.400 -0.036 0.000 2.063 128 K HA -0.134 4.237 4.320 0.084 0.000 0.208 128 K C -0.949 175.646 176.600 -0.009 0.000 1.048 128 K CA 1.189 57.469 56.287 -0.011 0.000 0.928 128 K CB -0.406 32.088 32.500 -0.011 0.000 0.713 128 K HN 0.073 nan 8.250 nan 0.000 0.442 129 P HA -0.123 nan 4.420 nan 0.000 0.218 129 P C 1.026 178.271 177.300 -0.091 0.000 1.149 129 P CA 0.938 64.056 63.100 0.030 0.000 0.817 129 P CB 0.089 31.847 31.700 0.097 0.000 0.785 130 L N -1.504 119.582 121.223 -0.229 0.000 2.027 130 L HA -0.124 4.267 4.340 0.084 0.000 0.206 130 L C 2.474 179.214 176.870 -0.217 0.000 1.074 130 L CA 1.702 56.217 54.840 -0.543 0.000 0.745 130 L CB -1.710 40.174 42.059 -0.291 0.000 0.898 130 L HN -0.088 nan 8.230 nan 0.000 0.433 131 L N -0.867 120.381 121.223 0.042 0.000 2.017 131 L HA -0.208 4.183 4.340 0.084 0.000 0.208 131 L C 2.426 179.366 176.870 0.117 0.000 1.073 131 L CA 1.352 56.335 54.840 0.237 0.000 0.745 131 L CB -0.522 41.651 42.059 0.189 0.000 0.894 131 L HN 0.344 nan 8.230 nan 0.000 0.432 132 E N -0.501 119.717 120.200 0.030 0.000 2.358 132 E HA -0.074 4.326 4.350 0.084 0.000 0.195 132 E C 2.011 178.612 176.600 0.002 0.000 1.010 132 E CA 0.766 57.181 56.400 0.026 0.000 0.856 132 E CB -0.000 29.718 29.700 0.031 0.000 0.795 132 E HN 0.559 nan 8.360 nan 0.000 0.504 133 G N 0.231 109.008 108.800 -0.039 0.000 2.833 133 G HA2 0.157 4.167 3.960 0.084 0.000 0.210 133 G HA3 0.157 4.167 3.960 0.084 0.000 0.210 133 G C 1.055 175.876 174.900 -0.131 0.000 1.139 133 G CA 0.167 45.298 45.100 0.051 0.000 0.771 133 G HN 0.312 nan 8.290 nan 0.000 0.535 134 G N -0.357 108.113 108.800 -0.551 0.000 2.272 134 G HA2 -0.163 3.847 3.960 0.084 0.000 0.280 134 G HA3 -0.163 3.847 3.960 0.084 0.000 0.280 134 G C -0.021 174.388 174.900 -0.818 0.000 1.067 134 G CA 0.710 45.071 45.100 -1.232 0.000 0.902 134 G HN 1.387 nan 8.290 nan 0.000 0.500 135 Y N -3.103 116.941 120.300 -0.426 0.000 2.609 135 Y HA 0.756 5.361 4.550 0.092 0.000 0.342 135 Y C -0.369 175.613 175.900 0.137 0.000 1.058 135 Y CA -3.471 54.583 58.100 -0.077 0.000 1.055 135 Y CB 0.939 39.382 38.460 -0.028 0.000 1.292 135 Y HN 0.223 nan 8.280 nan 0.000 0.476 136 Y N 5.014 125.533 120.300 0.365 0.000 2.365 136 Y HA 0.461 5.060 4.550 0.083 0.000 0.340 136 Y C -2.371 173.789 175.900 0.433 0.000 1.016 136 Y CA -2.590 55.706 58.100 0.327 0.000 1.196 136 Y CB 1.234 39.814 38.460 0.200 0.000 1.167 136 Y HN 0.435 nan 8.280 nan 0.000 0.509 137 P HA 0.068 nan 4.420 nan 0.000 0.268 137 P C 0.545 178.051 177.300 0.343 0.000 1.204 137 P CA 1.293 64.574 63.100 0.301 0.000 0.768 137 P CB 0.959 32.743 31.700 0.141 0.000 0.842 138 G N 2.210 111.173 108.800 0.272 0.000 2.168 138 G HA2 -0.245 3.765 3.960 0.084 0.000 0.263 138 G HA3 -0.245 3.765 3.960 0.084 0.000 0.263 138 G C 0.192 175.218 174.900 0.211 0.000 0.977 138 G CA 0.530 45.760 45.100 0.216 0.000 0.659 138 G HN 0.652 nan 8.290 nan 0.000 0.533 139 D N -0.516 120.046 120.400 0.269 0.000 3.256 139 D HA 0.369 5.059 4.640 0.084 0.000 0.332 139 D C 1.215 177.629 176.300 0.189 0.000 1.327 139 D CA -0.241 53.877 54.000 0.196 0.000 0.735 139 D CB 0.031 40.936 40.800 0.175 0.000 1.280 139 D HN 0.221 nan 8.370 nan 0.000 0.572 140 E N -0.134 120.128 120.200 0.103 0.000 2.338 140 E HA -0.002 4.399 4.350 0.084 0.000 0.197 140 E C 1.244 177.862 176.600 0.030 0.000 1.007 140 E CA 0.852 57.268 56.400 0.025 0.000 0.849 140 E CB 0.285 29.834 29.700 -0.252 0.000 0.774 140 E HN 0.277 nan 8.360 nan 0.000 0.506 141 K N 0.357 120.776 120.400 0.031 0.000 2.374 141 K HA 0.078 4.449 4.320 0.084 0.000 0.196 141 K C 0.378 177.002 176.600 0.040 0.000 1.023 141 K CA -0.156 56.145 56.287 0.023 0.000 1.103 141 K CB 0.209 32.713 32.500 0.007 0.000 0.848 141 K HN -0.044 nan 8.250 nan 0.000 0.528 142 N N 2.622 121.361 118.700 0.064 0.000 2.448 142 N HA -0.031 4.759 4.740 0.084 0.000 0.250 142 N C 0.528 176.080 175.510 0.070 0.000 1.136 142 N CA 0.342 53.425 53.050 0.055 0.000 0.953 142 N CB 0.670 39.183 38.487 0.043 0.000 1.251 142 N HN 0.044 nan 8.380 nan 0.000 0.502 143 E N 1.683 121.915 120.200 0.052 0.000 2.265 143 E HA -0.149 4.252 4.350 0.084 0.000 0.196 143 E C 0.238 176.879 176.600 0.068 0.000 0.996 143 E CA 0.851 57.284 56.400 0.056 0.000 0.832 143 E CB 0.255 29.978 29.700 0.039 0.000 0.756 143 E HN 0.660 nan 8.360 nan 0.000 0.491 144 D N 0.160 120.595 120.400 0.058 0.000 2.348 144 D HA -0.060 4.631 4.640 0.084 0.000 0.216 144 D C 1.455 177.814 176.300 0.098 0.000 0.970 144 D CA 0.522 54.560 54.000 0.063 0.000 0.889 144 D CB 0.310 41.132 40.800 0.036 0.000 0.912 144 D HN 0.230 nan 8.370 nan 0.000 0.524 145 L N 0.142 121.439 121.223 0.123 0.000 2.693 145 L HA 0.275 4.665 4.340 0.084 0.000 0.235 145 L C 0.954 178.000 176.870 0.293 0.000 1.127 145 L CA -0.340 54.623 54.840 0.206 0.000 0.914 145 L CB 0.391 42.560 42.059 0.183 0.000 1.193 145 L HN -0.189 nan 8.230 nan 0.000 0.502 146 A N 0.992 123.930 122.820 0.196 0.000 2.366 146 A HA 0.576 4.947 4.320 0.084 0.000 0.249 146 A C -0.455 177.254 177.584 0.209 0.000 1.084 146 A CA 0.011 52.120 52.037 0.120 0.000 0.794 146 A CB 0.194 19.221 19.000 0.045 0.000 1.034 146 A HN 0.261 nan 8.150 nan 0.000 0.491 147 F N -2.112 117.876 119.950 0.062 0.000 2.685 147 F HA 0.722 5.314 4.527 0.109 0.000 0.315 147 F C -3.209 172.608 175.800 0.029 0.000 1.126 147 F CA -3.009 55.007 58.000 0.027 0.000 0.950 147 F CB 0.510 39.504 39.000 -0.010 0.000 1.360 147 F HN 0.222 nan 8.300 nan 0.000 0.469 148 P HA 0.312 nan 4.420 nan 0.000 0.271 148 P C -0.551 176.839 177.300 0.150 0.000 1.226 148 P CA 0.015 63.191 63.100 0.125 0.000 0.765 148 P CB 0.706 32.484 31.700 0.130 0.000 0.835 149 A N 3.397 126.226 122.820 0.015 0.000 2.483 149 A HA 0.388 4.758 4.320 0.084 0.000 0.238 149 A C -0.059 177.591 177.584 0.110 0.000 1.070 149 A CA 0.102 52.147 52.037 0.014 0.000 0.770 149 A CB 0.155 19.139 19.000 -0.028 0.000 1.008 149 A HN 0.468 nan 8.150 nan 0.000 0.497 150 V N 2.798 122.800 119.914 0.147 0.000 2.851 150 V HA 0.426 4.596 4.120 0.084 0.000 0.307 150 V C -0.545 175.600 176.094 0.085 0.000 1.129 150 V CA -0.927 61.453 62.300 0.133 0.000 0.932 150 V CB 2.076 34.027 31.823 0.213 0.000 1.024 150 V HN 0.992 nan 8.190 nan 0.000 0.426 151 K N 3.966 124.390 120.400 0.041 0.000 2.218 151 K HA 0.549 4.920 4.320 0.084 0.000 0.276 151 K C -0.832 175.764 176.600 -0.007 0.000 1.022 151 K CA -0.448 55.849 56.287 0.016 0.000 0.946 151 K CB 1.766 34.268 32.500 0.004 0.000 1.000 151 K HN 0.522 nan 8.250 nan 0.000 0.468 152 V N 3.787 123.695 119.914 -0.009 0.000 2.406 152 V HA -0.009 4.162 4.120 0.084 0.000 0.272 152 V C 0.747 176.820 176.094 -0.035 0.000 1.043 152 V CA -0.146 62.136 62.300 -0.030 0.000 0.915 152 V CB 1.108 32.922 31.823 -0.015 0.000 0.988 152 V HN 0.798 nan 8.190 nan 0.000 0.466 153 D N 3.551 123.919 120.400 -0.054 0.000 2.183 153 D HA 0.010 4.701 4.640 0.084 0.000 0.205 153 D C 1.020 177.296 176.300 -0.040 0.000 0.962 153 D CA 0.849 54.820 54.000 -0.049 0.000 0.849 153 D CB 0.661 41.422 40.800 -0.064 0.000 0.978 153 D HN 0.411 nan 8.370 nan 0.000 0.488 154 R N 0.381 120.857 120.500 -0.040 0.000 2.502 154 R HA 0.505 4.896 4.340 0.084 0.000 0.298 154 R C -1.641 174.654 176.300 -0.008 0.000 1.018 154 R CA -0.414 55.672 56.100 -0.023 0.000 0.899 154 R CB 1.668 31.955 30.300 -0.022 0.000 1.181 154 R HN -0.144 nan 8.270 nan 0.000 0.444 155 A N 4.748 127.562 122.820 -0.009 0.000 2.252 155 A HA 0.463 4.834 4.320 0.084 0.000 0.309 155 A C -0.020 177.556 177.584 -0.014 0.000 1.285 155 A CA -0.596 51.435 52.037 -0.011 0.000 0.900 155 A CB 0.620 19.608 19.000 -0.020 0.000 1.157 155 A HN 0.561 nan 8.150 nan 0.000 0.536 156 V N 1.105 121.011 119.914 -0.014 0.000 2.834 156 V HA 0.823 4.993 4.120 0.084 0.000 0.313 156 V C -0.226 175.811 176.094 -0.095 0.000 1.060 156 V CA -0.933 61.343 62.300 -0.040 0.000 0.989 156 V CB 1.487 33.302 31.823 -0.014 0.000 1.041 156 V HN 0.948 nan 8.190 nan 0.000 0.459 157 K N 0.864 121.199 120.400 -0.108 0.000 2.395 157 K HA 0.554 4.924 4.320 0.084 0.000 0.245 157 K C -0.473 176.029 176.600 -0.165 0.000 1.017 157 K CA -0.791 55.422 56.287 -0.124 0.000 0.852 157 K CB 1.759 34.206 32.500 -0.087 0.000 1.311 157 K HN 0.734 nan 8.250 nan 0.000 0.452 158 E N 0.168 120.273 120.200 -0.158 0.000 2.765 158 E HA 0.055 4.455 4.350 0.084 0.000 0.256 158 E C 0.832 177.324 176.600 -0.181 0.000 0.935 158 E CA 2.168 58.460 56.400 -0.180 0.000 0.954 158 E CB -0.602 29.033 29.700 -0.109 0.000 0.908 158 E HN 0.820 nan 8.360 nan 0.000 0.500 159 G N 3.828 112.465 108.800 -0.272 0.000 2.199 159 G HA2 -0.268 3.742 3.960 0.084 0.000 0.254 159 G HA3 -0.268 3.742 3.960 0.084 0.000 0.254 159 G C -0.173 174.636 174.900 -0.151 0.000 0.982 159 G CA 0.053 45.023 45.100 -0.217 0.000 0.632 159 G HN 0.654 nan 8.290 nan 0.000 0.529 160 D N 0.748 121.064 120.400 -0.139 0.000 2.443 160 D HA 0.430 5.120 4.640 0.084 0.000 0.239 160 D C 0.999 177.288 176.300 -0.019 0.000 1.136 160 D CA 0.375 54.336 54.000 -0.066 0.000 0.879 160 D CB 0.431 41.202 40.800 -0.048 0.000 1.195 160 D HN 0.427 nan 8.370 nan 0.000 0.443 161 R N 0.923 121.430 120.500 0.011 0.000 2.387 161 R HA 0.522 4.912 4.340 0.084 0.000 0.314 161 R C -0.936 175.394 176.300 0.051 0.000 0.958 161 R CA -0.824 55.300 56.100 0.040 0.000 0.846 161 R CB 1.665 31.973 30.300 0.013 0.000 1.147 161 R HN 0.113 nan 8.270 nan 0.000 0.447 162 V N 3.076 123.034 119.914 0.072 0.000 2.334 162 V HA 0.322 4.493 4.120 0.084 0.000 0.281 162 V C -0.269 175.805 176.094 -0.034 0.000 1.016 162 V CA -0.496 61.810 62.300 0.010 0.000 0.832 162 V CB 1.764 33.574 31.823 -0.021 0.000 0.999 162 V HN 0.771 nan 8.190 nan 0.000 0.439 163 T N 6.380 120.910 114.554 -0.041 0.000 2.807 163 T HA 0.673 5.073 4.350 0.084 0.000 0.279 163 T C -0.874 173.790 174.700 -0.061 0.000 0.993 163 T CA -0.332 61.742 62.100 -0.043 0.000 0.970 163 T CB 1.563 70.415 68.868 -0.026 0.000 0.950 163 T HN 0.378 nan 8.240 nan 0.000 0.441 164 L N 3.451 124.634 121.223 -0.066 0.000 2.406 164 L HA 0.651 5.042 4.340 0.084 0.000 0.270 164 L C 0.706 177.548 176.870 -0.047 0.000 0.982 164 L CA 0.723 55.523 54.840 -0.066 0.000 0.843 164 L CB 0.417 42.421 42.059 -0.093 0.000 1.225 164 L HN 0.899 nan 8.230 nan 0.000 0.412 165 G N 4.317 113.096 108.800 -0.035 0.000 2.629 165 G HA2 -0.420 3.591 3.960 0.084 0.000 0.313 165 G HA3 -0.420 3.591 3.960 0.084 0.000 0.313 165 G C 0.424 175.314 174.900 -0.016 0.000 1.217 165 G CA 0.691 45.778 45.100 -0.023 0.000 0.994 165 G HN 0.966 nan 8.290 nan 0.000 0.549 166 D N 0.572 120.967 120.400 -0.009 0.000 2.349 166 D HA 0.250 4.941 4.640 0.084 0.000 0.224 166 D C 0.907 177.206 176.300 -0.002 0.000 1.029 166 D CA 1.267 55.266 54.000 -0.002 0.000 0.879 166 D CB -0.140 40.664 40.800 0.006 0.000 0.906 166 D HN 0.468 nan 8.370 nan 0.000 0.528 167 T N -0.081 114.466 114.554 -0.012 0.000 2.812 167 T HA 0.498 4.898 4.350 0.084 0.000 0.282 167 T C -0.649 174.039 174.700 -0.021 0.000 0.990 167 T CA -0.520 61.572 62.100 -0.013 0.000 0.960 167 T CB 1.948 70.802 68.868 -0.023 0.000 0.948 167 T HN -0.128 nan 8.240 nan 0.000 0.438 168 T N 3.977 118.529 114.554 -0.003 0.000 2.812 168 T HA 0.618 5.019 4.350 0.084 0.000 0.282 168 T C -0.665 174.056 174.700 0.034 0.000 0.990 168 T CA -0.573 61.530 62.100 0.005 0.000 0.960 168 T CB 0.819 69.697 68.868 0.015 0.000 0.948 168 T HN 0.229 nan 8.240 nan 0.000 0.438 169 L N 2.473 123.721 121.223 0.042 0.000 2.331 169 L HA 0.619 5.010 4.340 0.084 0.000 0.275 169 L C 0.488 177.498 176.870 0.234 0.000 1.022 169 L CA -0.492 54.434 54.840 0.143 0.000 0.812 169 L CB 1.833 43.945 42.059 0.088 0.000 1.257 169 L HN 0.561 nan 8.230 nan 0.000 0.435 170 T N 1.659 116.365 114.554 0.254 0.000 2.779 170 T HA 0.664 5.065 4.350 0.084 0.000 0.280 170 T C -0.047 174.651 174.700 -0.004 0.000 0.987 170 T CA -0.596 61.567 62.100 0.104 0.000 0.966 170 T CB 1.506 70.370 68.868 -0.006 0.000 0.933 170 T HN 0.677 nan 8.240 nan 0.000 0.442 171 A N 3.679 126.350 122.820 -0.250 0.000 2.401 171 A HA 0.454 4.825 4.320 0.084 0.000 0.259 171 A C -0.170 177.009 177.584 -0.675 0.000 1.103 171 A CA -0.334 51.270 52.037 -0.722 0.000 0.789 171 A CB 0.111 18.664 19.000 -0.745 0.000 1.035 171 A HN 0.903 nan 8.150 nan 0.000 0.491 172 H N 1.259 120.088 119.070 -0.400 0.000 2.547 172 H HA 0.464 5.066 4.556 0.076 0.000 0.342 172 H C -0.050 175.121 175.328 -0.262 0.000 1.048 172 H CA -0.160 55.746 56.048 -0.236 0.000 1.204 172 H CB 1.862 31.548 29.762 -0.127 0.000 1.493 172 H HN 0.816 nan 8.280 nan 0.000 0.511 173 A N 3.004 125.758 122.820 -0.109 0.000 2.395 173 A HA 0.258 4.628 4.320 0.084 0.000 0.286 173 A C 0.625 178.158 177.584 -0.085 0.000 1.193 173 A CA -0.295 51.666 52.037 -0.128 0.000 0.852 173 A CB -0.470 18.461 19.000 -0.116 0.000 1.118 173 A HN 0.729 nan 8.150 nan 0.000 0.524 174 T N 1.697 116.180 114.554 -0.118 0.000 3.514 174 T HA 0.449 4.849 4.350 0.084 0.000 0.259 174 T C -2.533 172.060 174.700 -0.179 0.000 1.466 174 T CA -1.439 60.598 62.100 -0.105 0.000 1.562 174 T CB 0.441 69.280 68.868 -0.049 0.000 0.924 174 T HN 0.471 nan 8.240 nan 0.000 0.678 175 P HA 0.575 nan 4.420 nan 0.000 0.274 175 P C 0.887 178.007 177.300 -0.300 0.000 1.256 175 P CA 0.561 63.545 63.100 -0.193 0.000 0.795 175 P CB 1.147 32.775 31.700 -0.120 0.000 1.038 176 G N 0.063 108.674 108.800 -0.315 0.000 3.532 176 G HA2 -0.222 3.789 3.960 0.084 0.000 0.196 176 G HA3 -0.222 3.789 3.960 0.084 0.000 0.196 176 G C 1.143 175.575 174.900 -0.781 0.000 2.074 176 G CA 0.446 45.023 45.100 -0.872 0.000 1.323 176 G HN 0.613 nan 8.290 nan 0.000 0.439 177 H N 2.001 120.649 119.070 -0.704 0.000 2.387 177 H HA 0.303 4.916 4.556 0.096 0.000 0.299 177 H C 1.499 176.758 175.328 -0.115 0.000 1.099 177 H CA 2.737 58.659 56.048 -0.211 0.000 1.315 177 H CB 0.054 29.673 29.762 -0.239 0.000 1.380 177 H HN 0.753 nan 8.280 nan 0.000 0.513 178 S N -2.006 113.587 115.700 -0.179 0.000 2.618 178 S HA 0.295 4.816 4.470 0.084 0.000 0.277 178 S C -2.316 172.129 174.600 -0.258 0.000 1.138 178 S CA -1.012 57.076 58.200 -0.187 0.000 0.844 178 S CB 2.280 65.316 63.200 -0.274 0.000 1.127 178 S HN -0.032 nan 8.310 nan 0.000 0.474 179 P HA 0.142 nan 4.420 nan 0.000 0.223 179 P C 0.979 178.047 177.300 -0.386 0.000 1.151 179 P CA 1.284 63.886 63.100 -0.830 0.000 0.787 179 P CB -0.363 30.662 31.700 -1.126 0.000 0.788 180 G N -1.135 107.500 108.800 -0.275 0.000 3.575 180 G HA2 0.037 4.048 3.960 0.084 0.000 0.273 180 G HA3 0.037 4.048 3.960 0.084 0.000 0.273 180 G C -0.125 174.680 174.900 -0.160 0.000 1.053 180 G CA -0.138 44.849 45.100 -0.188 0.000 0.803 180 G HN 0.268 nan 8.290 nan 0.000 0.528 181 c N 2.306 120.804 118.600 -0.170 0.000 2.592 181 c HA 0.438 5.058 4.570 0.084 0.000 0.408 181 c C 0.642 174.614 174.090 -0.197 0.000 1.436 181 c CA 0.512 56.749 56.329 -0.153 0.000 1.595 181 c CB -1.091 41.298 42.510 -0.202 0.000 2.487 181 c HN 0.311 nan 8.230 nan 0.000 0.610 182 T N 5.789 120.216 114.554 -0.211 0.000 2.786 182 T HA 0.312 4.712 4.350 0.084 0.000 0.283 182 T C -0.279 174.169 174.700 -0.421 0.000 0.992 182 T CA -0.205 61.660 62.100 -0.391 0.000 0.954 182 T CB 1.261 69.792 68.868 -0.562 0.000 0.934 182 T HN 0.683 nan 8.240 nan 0.000 0.440 183 S N 2.560 118.068 115.700 -0.319 0.000 2.499 183 S HA 0.422 4.942 4.470 0.084 0.000 0.279 183 S C -0.876 173.650 174.600 -0.123 0.000 1.219 183 S CA -0.780 57.353 58.200 -0.112 0.000 1.062 183 S CB 0.478 63.717 63.200 0.065 0.000 0.978 183 S HN 0.599 nan 8.310 nan 0.000 0.489 184 W N 1.874 123.283 121.300 0.180 0.000 2.475 184 W HA 0.435 5.085 4.660 -0.018 0.000 0.317 184 W C 0.359 177.036 176.519 0.263 0.000 1.046 184 W CA -0.569 56.884 57.345 0.179 0.000 1.215 184 W CB 0.709 30.197 29.460 0.047 0.000 1.335 184 W HN 0.587 nan 8.180 nan 0.000 0.471 185 E N 5.160 125.640 120.200 0.467 0.000 2.191 185 E HA 0.667 5.068 4.350 0.084 0.000 0.278 185 E C -0.448 176.310 176.600 0.262 0.000 0.972 185 E CA -0.634 55.955 56.400 0.315 0.000 0.804 185 E CB 0.983 30.880 29.700 0.327 0.000 1.110 185 E HN 0.607 nan 8.360 nan 0.000 0.394 186 M N 0.640 120.346 119.600 0.176 0.000 2.644 186 M HA 0.467 4.998 4.480 0.084 0.000 0.273 186 M C -1.313 175.021 176.300 0.058 0.000 1.253 186 M CA -0.905 54.468 55.300 0.121 0.000 0.852 186 M CB 2.179 34.859 32.600 0.134 0.000 1.708 186 M HN 0.142 nan 8.290 nan 0.000 0.471 187 T N 2.151 116.731 114.554 0.043 0.000 2.829 187 T HA 0.683 5.084 4.350 0.084 0.000 0.282 187 T C -0.147 174.560 174.700 0.010 0.000 0.990 187 T CA -0.624 61.488 62.100 0.020 0.000 1.028 187 T CB 1.442 70.324 68.868 0.022 0.000 0.951 187 T HN 0.681 nan 8.240 nan 0.000 0.460 188 V N 0.211 120.122 119.914 -0.005 0.000 3.113 188 V HA 0.779 4.950 4.120 0.084 0.000 0.316 188 V C -0.917 175.176 176.094 -0.003 0.000 1.125 188 V CA -1.290 61.005 62.300 -0.008 0.000 1.026 188 V CB 1.880 33.686 31.823 -0.029 0.000 1.080 188 V HN 0.497 nan 8.190 nan 0.000 0.444 189 K N 1.326 121.727 120.400 0.001 0.000 2.138 189 K HA 0.567 4.937 4.320 0.084 0.000 0.263 189 K C -1.295 175.309 176.600 0.005 0.000 0.965 189 K CA -0.105 56.186 56.287 0.005 0.000 0.868 189 K CB 1.643 34.149 32.500 0.011 0.000 1.083 189 K HN 1.010 nan 8.250 nan 0.000 0.443 190 D N 0.924 121.329 120.400 0.008 0.000 2.440 190 D HA 0.388 5.079 4.640 0.084 0.000 0.252 190 D C 0.699 177.007 176.300 0.014 0.000 1.180 190 D CA 0.278 54.286 54.000 0.013 0.000 0.894 190 D CB 0.614 41.423 40.800 0.015 0.000 1.111 190 D HN 0.659 nan 8.370 nan 0.000 0.544 191 G N 4.685 113.495 108.800 0.016 0.000 2.622 191 G HA2 -0.415 3.596 3.960 0.084 0.000 0.307 191 G HA3 -0.415 3.596 3.960 0.084 0.000 0.307 191 G C 0.972 175.880 174.900 0.013 0.000 1.226 191 G CA 0.869 45.978 45.100 0.015 0.000 0.997 191 G HN 0.691 nan 8.290 nan 0.000 0.551 192 K N 1.290 121.697 120.400 0.012 0.000 2.426 192 K HA 0.294 4.665 4.320 0.084 0.000 0.193 192 K C 0.722 177.327 176.600 0.009 0.000 1.028 192 K CA 1.020 57.313 56.287 0.010 0.000 1.047 192 K CB 0.239 32.744 32.500 0.009 0.000 0.821 192 K HN 0.622 nan 8.250 nan 0.000 0.513 193 E N 1.463 121.668 120.200 0.009 0.000 2.248 193 E HA 0.139 4.539 4.350 0.084 0.000 0.272 193 E C -1.038 175.566 176.600 0.007 0.000 1.008 193 E CA -0.968 55.437 56.400 0.007 0.000 0.856 193 E CB 1.121 30.825 29.700 0.007 0.000 1.120 193 E HN 0.107 nan 8.360 nan 0.000 0.397 194 D N 1.676 122.080 120.400 0.006 0.000 2.345 194 D HA 0.222 4.913 4.640 0.084 0.000 0.247 194 D C -0.320 175.981 176.300 0.001 0.000 1.108 194 D CA 0.070 54.073 54.000 0.004 0.000 0.894 194 D CB 0.690 41.494 40.800 0.006 0.000 1.203 194 D HN 0.064 nan 8.370 nan 0.000 0.430 195 R N 1.733 122.231 120.500 -0.003 0.000 2.628 195 R HA 0.305 4.695 4.340 0.084 0.000 0.288 195 R C -0.599 175.690 176.300 -0.019 0.000 0.980 195 R CA -0.787 55.307 56.100 -0.011 0.000 0.891 195 R CB 1.682 31.974 30.300 -0.013 0.000 1.188 195 R HN 0.336 nan 8.270 nan 0.000 0.450 196 E N 2.178 122.365 120.200 -0.022 0.000 2.146 196 E HA 0.301 4.702 4.350 0.084 0.000 0.282 196 E C -0.254 176.310 176.600 -0.059 0.000 0.989 196 E CA -0.694 55.692 56.400 -0.024 0.000 0.799 196 E CB 2.010 31.703 29.700 -0.011 0.000 1.088 196 E HN 0.161 nan 8.360 nan 0.000 0.397 197 V N 3.668 123.533 119.914 -0.081 0.000 2.483 197 V HA 0.341 4.512 4.120 0.084 0.000 0.295 197 V C -0.260 175.744 176.094 -0.149 0.000 1.035 197 V CA -0.910 61.279 62.300 -0.185 0.000 0.896 197 V CB 1.582 33.229 31.823 -0.293 0.000 0.986 197 V HN 0.469 nan 8.190 nan 0.000 0.447 198 L N 4.933 126.038 121.223 -0.196 0.000 2.349 198 L HA 0.592 4.982 4.340 0.084 0.000 0.278 198 L C -0.774 176.001 176.870 -0.158 0.000 0.996 198 L CA -0.016 54.783 54.840 -0.068 0.000 0.825 198 L CB 1.223 43.281 42.059 -0.002 0.000 1.243 198 L HN 0.500 nan 8.230 nan 0.000 0.412 199 F N 5.995 125.954 119.950 0.015 0.000 2.566 199 F HA 0.178 4.714 4.527 0.014 0.000 0.349 199 F C 0.221 176.099 175.800 0.130 0.000 1.245 199 F CA -0.079 57.922 58.000 0.002 0.000 1.169 199 F CB -0.239 38.757 39.000 -0.007 0.000 1.470 199 F HN 0.346 nan 8.300 nan 0.000 0.634 200 F N 3.632 123.642 119.950 0.100 0.000 2.529 200 F HA 0.105 4.697 4.527 0.107 0.000 0.365 200 F C 1.519 177.401 175.800 0.137 0.000 1.102 200 F CA -1.343 56.720 58.000 0.106 0.000 1.271 200 F CB 0.742 39.808 39.000 0.111 0.000 1.120 200 F HN 0.628 nan 8.300 nan 0.000 0.579 201 c N 2.286 120.486 118.600 -0.667 0.000 2.514 201 c HA 0.448 5.069 4.570 0.084 0.000 0.271 201 c C 0.731 174.561 174.090 -0.434 0.000 1.399 201 c CA 0.267 56.362 56.329 -0.389 0.000 1.765 201 c CB -1.563 40.761 42.510 -0.310 0.000 1.893 201 c HN 1.105 nan 8.230 nan 0.000 0.531 202 S N -2.216 112.975 115.700 -0.849 0.000 2.784 202 S HA 0.264 4.785 4.470 0.084 0.000 0.845 202 S C -0.058 174.319 174.600 -0.372 0.000 0.844 202 S CA 0.239 58.151 58.200 -0.481 0.000 1.513 202 S CB -1.299 61.448 63.200 -0.755 0.000 1.089 202 S HN 1.625 nan 8.310 nan 0.000 0.222 203 G N 2.490 111.421 108.800 0.218 0.000 4.165 203 G HA2 0.433 4.444 3.960 0.084 0.000 0.287 203 G HA3 0.433 4.444 3.960 0.084 0.000 0.287 203 G C 0.286 175.605 174.900 0.699 0.000 1.019 203 G CA 0.704 46.127 45.100 0.538 0.000 0.806 203 G HN 1.408 nan 8.290 nan 0.000 0.447 204 T N -1.766 113.103 114.554 0.525 0.000 2.868 204 T HA 0.374 4.774 4.350 0.084 0.000 0.292 204 T C 1.459 176.568 174.700 0.681 0.000 1.028 204 T CA -0.283 62.125 62.100 0.512 0.000 1.059 204 T CB 2.102 71.208 68.868 0.397 0.000 0.991 204 T HN -0.138 nan 8.240 nan 0.000 0.531 205 V N 2.295 122.450 119.914 0.402 0.000 2.346 205 V HA 0.133 4.303 4.120 0.084 0.000 0.244 205 V C 2.371 178.654 176.094 0.314 0.000 1.037 205 V CA 1.736 64.205 62.300 0.282 0.000 1.029 205 V CB -1.821 30.026 31.823 0.041 0.000 0.663 205 V HN 1.400 nan 8.190 nan 0.000 0.454 206 A N 0.105 123.091 122.820 0.277 0.000 5.391 206 A HA -0.349 4.021 4.320 0.084 0.000 0.315 206 A C 1.211 178.894 177.584 0.164 0.000 1.874 206 A CA 2.049 54.242 52.037 0.259 0.000 0.714 206 A CB -1.614 17.640 19.000 0.425 0.000 1.335 206 A HN 0.384 nan 8.150 nan 0.000 0.382 207 L N 1.001 122.310 121.223 0.143 0.000 2.599 207 L HA 0.066 4.457 4.340 0.084 0.000 0.230 207 L C 0.565 177.491 176.870 0.094 0.000 1.141 207 L CA -0.059 54.801 54.840 0.032 0.000 0.877 207 L CB -0.699 41.257 42.059 -0.173 0.000 1.009 207 L HN 0.482 nan 8.230 nan 0.000 0.447 208 N N 1.606 120.422 118.700 0.194 0.000 2.508 208 N HA 0.138 4.928 4.740 0.084 0.000 0.264 208 N C -0.004 175.586 175.510 0.132 0.000 1.216 208 N CA 0.155 53.343 53.050 0.231 0.000 0.943 208 N CB 0.662 39.334 38.487 0.307 0.000 1.113 208 N HN 0.111 nan 8.380 nan 0.000 0.447 209 R N 2.121 122.694 120.500 0.122 0.000 2.221 209 R HA 0.286 4.676 4.340 0.084 0.000 0.327 209 R C 0.889 177.216 176.300 0.046 0.000 1.033 209 R CA -0.343 55.794 56.100 0.062 0.000 0.887 209 R CB 0.967 31.303 30.300 0.060 0.000 1.057 209 R HN 0.488 nan 8.270 nan 0.000 0.455 210 L N 2.450 123.675 121.223 0.003 0.000 2.408 210 L HA 0.137 4.527 4.340 0.084 0.000 0.215 210 L C 0.609 177.475 176.870 -0.008 0.000 1.081 210 L CA 0.234 55.072 54.840 -0.003 0.000 0.840 210 L CB 0.325 42.330 42.059 -0.090 0.000 1.002 210 L HN 0.393 nan 8.230 nan 0.000 0.468 211 V N -4.875 115.029 119.914 -0.016 0.000 3.181 211 V HA 0.929 5.099 4.120 0.084 0.000 0.308 211 V C 0.406 176.498 176.094 -0.005 0.000 1.214 211 V CA -0.176 62.118 62.300 -0.012 0.000 1.053 211 V CB 1.041 32.850 31.823 -0.023 0.000 1.069 211 V HN 0.252 nan 8.190 nan 0.000 0.441 212 G N 0.881 109.681 108.800 -0.001 0.000 4.269 212 G HA2 -0.183 3.828 3.960 0.084 0.000 0.290 212 G HA3 -0.183 3.828 3.960 0.084 0.000 0.290 212 G C 0.058 174.964 174.900 0.011 0.000 1.570 212 G CA 0.468 45.570 45.100 0.004 0.000 1.072 212 G HN 1.142 nan 8.290 nan 0.000 0.681 213 Q N 2.316 122.126 119.800 0.017 0.000 2.644 213 Q HA 0.432 4.822 4.340 0.084 0.000 0.245 213 Q C -2.598 173.423 176.000 0.035 0.000 1.064 213 Q CA -1.562 54.257 55.803 0.027 0.000 0.860 213 Q CB 1.572 30.328 28.738 0.030 0.000 1.145 213 Q HN 0.392 nan 8.270 nan 0.000 0.515 214 P HA 0.033 nan 4.420 nan 0.000 0.268 214 P C 0.899 178.228 177.300 0.047 0.000 1.205 214 P CA 0.205 63.315 63.100 0.016 0.000 0.771 214 P CB 0.815 32.501 31.700 -0.023 0.000 0.858 215 T N 1.098 115.696 114.554 0.074 0.000 2.685 215 T HA -0.142 4.258 4.350 0.084 0.000 0.268 215 T C 0.564 175.406 174.700 0.238 0.000 1.034 215 T CA 1.928 64.133 62.100 0.175 0.000 1.149 215 T CB -0.656 68.358 68.868 0.244 0.000 0.860 215 T HN 0.619 nan 8.240 nan 0.000 0.449 216 Y N -1.983 118.376 120.300 0.099 0.000 2.638 216 Y HA 0.711 5.311 4.550 0.083 0.000 0.335 216 Y C -0.797 175.142 175.900 0.065 0.000 1.155 216 Y CA -2.342 55.801 58.100 0.072 0.000 1.046 216 Y CB 0.810 39.303 38.460 0.056 0.000 1.303 216 Y HN -0.092 nan 8.280 nan 0.000 0.460 217 A N 1.235 124.179 122.820 0.207 0.000 2.492 217 A HA 0.480 4.850 4.320 0.084 0.000 0.254 217 A C 1.309 178.946 177.584 0.088 0.000 1.091 217 A CA 0.584 52.681 52.037 0.100 0.000 0.768 217 A CB -1.225 17.845 19.000 0.116 0.000 1.028 217 A HN 2.306 nan 8.150 nan 0.000 0.498 218 G N 1.947 110.735 108.800 -0.019 0.000 2.157 218 G HA2 -0.269 3.742 3.960 0.084 0.000 0.248 218 G HA3 -0.269 3.742 3.960 0.084 0.000 0.248 218 G C 0.880 175.724 174.900 -0.094 0.000 0.979 218 G CA 0.421 45.520 45.100 -0.002 0.000 0.650 218 G HN 1.136 nan 8.290 nan 0.000 0.529 219 I N 0.139 120.479 120.570 -0.382 0.000 2.208 219 I HA -0.197 4.023 4.170 0.084 0.000 0.245 219 I C 2.583 178.714 176.117 0.025 0.000 1.097 219 I CA 2.176 63.183 61.300 -0.489 0.000 1.363 219 I CB -0.098 37.477 38.000 -0.710 0.000 1.051 219 I HN 0.179 nan 8.210 nan 0.000 0.413 220 V N 1.088 121.061 119.914 0.099 0.000 2.295 220 V HA -0.303 3.867 4.120 0.084 0.000 0.246 220 V C 2.128 178.277 176.094 0.091 0.000 1.049 220 V CA 2.261 64.708 62.300 0.244 0.000 1.024 220 V CB -0.822 31.143 31.823 0.237 0.000 0.648 220 V HN 0.456 nan 8.190 nan 0.000 0.447 221 D N -0.133 120.289 120.400 0.037 0.000 2.144 221 D HA -0.157 4.534 4.640 0.084 0.000 0.199 221 D C 1.915 178.179 176.300 -0.059 0.000 0.984 221 D CA 1.329 55.326 54.000 -0.006 0.000 0.834 221 D CB -0.325 40.480 40.800 0.007 0.000 0.955 221 D HN 0.419 nan 8.370 nan 0.000 0.465 222 D N -0.254 120.115 120.400 -0.052 0.000 2.097 222 D HA -0.155 4.536 4.640 0.084 0.000 0.195 222 D C 2.084 178.226 176.300 -0.264 0.000 0.989 222 D CA 0.810 54.744 54.000 -0.109 0.000 0.827 222 D CB -0.572 40.206 40.800 -0.037 0.000 0.966 222 D HN 0.334 nan 8.370 nan 0.000 0.456 223 Y N 1.211 121.277 120.300 -0.390 0.000 2.081 223 Y HA -0.213 4.389 4.550 0.087 0.000 0.280 223 Y C 2.612 177.795 175.900 -1.195 0.000 1.163 223 Y CA 1.297 58.881 58.100 -0.859 0.000 1.135 223 Y CB 0.042 37.897 38.460 -1.008 0.000 0.970 223 Y HN -0.109 nan 8.280 nan 0.000 0.498 224 R N -0.061 120.098 120.500 -0.570 0.000 2.080 224 R HA -0.205 4.186 4.340 0.084 0.000 0.236 224 R C 2.460 178.629 176.300 -0.218 0.000 1.137 224 R CA 1.334 57.242 56.100 -0.321 0.000 0.943 224 R CB -1.396 28.834 30.300 -0.117 0.000 0.846 224 R HN 0.406 nan 8.270 nan 0.000 0.431 225 A N 0.457 123.166 122.820 -0.185 0.000 1.908 225 A HA -0.163 4.208 4.320 0.084 0.000 0.218 225 A C 2.332 179.846 177.584 -0.117 0.000 1.181 225 A CA 2.182 54.152 52.037 -0.111 0.000 0.627 225 A CB -0.819 18.130 19.000 -0.086 0.000 0.818 225 A HN 0.343 nan 8.150 nan 0.000 0.445 226 T N -0.490 113.928 114.554 -0.227 0.000 2.777 226 T HA -0.051 4.349 4.350 0.084 0.000 0.266 226 T C 1.496 176.188 174.700 -0.013 0.000 1.040 226 T CA 1.479 63.489 62.100 -0.149 0.000 1.141 226 T CB -0.398 68.332 68.868 -0.228 0.000 0.868 226 T HN 0.412 nan 8.240 nan 0.000 0.444 227 F N 1.944 121.906 119.950 0.020 0.000 2.102 227 F HA 0.076 4.650 4.527 0.078 0.000 0.298 227 F C 2.684 178.471 175.800 -0.022 0.000 1.105 227 F CA 0.312 58.309 58.000 -0.004 0.000 1.239 227 F CB -1.493 37.485 39.000 -0.037 0.000 0.991 227 F HN 0.134 nan 8.300 nan 0.000 0.474 228 A N 0.002 122.908 122.820 0.143 0.000 1.902 228 A HA -0.245 4.126 4.320 0.084 0.000 0.217 228 A C 2.325 179.933 177.584 0.040 0.000 1.181 228 A CA 1.982 54.063 52.037 0.072 0.000 0.623 228 A CB -0.847 18.178 19.000 0.042 0.000 0.818 228 A HN 0.374 nan 8.150 nan 0.000 0.443 229 K N -0.282 120.135 120.400 0.029 0.000 2.026 229 K HA -0.096 4.275 4.320 0.084 0.000 0.208 229 K C 2.144 178.749 176.600 0.008 0.000 1.048 229 K CA 1.328 57.624 56.287 0.014 0.000 0.929 229 K CB -0.374 32.133 32.500 0.011 0.000 0.713 229 K HN 0.339 nan 8.250 nan 0.000 0.439 230 A N 1.557 124.397 122.820 0.034 0.000 1.908 230 A HA -0.179 4.192 4.320 0.084 0.000 0.218 230 A C 1.858 179.418 177.584 -0.040 0.000 1.181 230 A CA 1.782 53.812 52.037 -0.012 0.000 0.627 230 A CB -0.391 18.583 19.000 -0.044 0.000 0.818 230 A HN 0.365 nan 8.150 nan 0.000 0.445 231 K N -0.447 119.946 120.400 -0.011 0.000 2.362 231 K HA 0.042 4.412 4.320 0.084 0.000 0.200 231 K C 1.772 178.361 176.600 -0.019 0.000 1.046 231 K CA 0.838 57.114 56.287 -0.018 0.000 0.952 231 K CB -0.173 32.327 32.500 -0.001 0.000 0.753 231 K HN 0.458 nan 8.250 nan 0.000 0.466 232 A N 0.615 123.424 122.820 -0.017 0.000 2.238 232 A HA 0.150 4.521 4.320 0.084 0.000 0.210 232 A C 0.777 178.343 177.584 -0.030 0.000 1.179 232 A CA -0.055 51.972 52.037 -0.017 0.000 0.827 232 A CB -0.045 18.950 19.000 -0.008 0.000 0.856 232 A HN 0.101 nan 8.150 nan 0.000 0.488 233 M N 0.903 120.473 119.600 -0.050 0.000 2.235 233 M HA 0.237 4.767 4.480 0.084 0.000 0.351 233 M C -0.492 175.776 176.300 -0.055 0.000 1.178 233 M CA -0.181 55.076 55.300 -0.072 0.000 1.143 233 M CB 0.751 33.277 32.600 -0.124 0.000 1.530 233 M HN -0.137 nan 8.290 nan 0.000 0.461 234 K N 4.042 124.415 120.400 -0.045 0.000 2.231 234 K HA 0.460 4.830 4.320 0.084 0.000 0.275 234 K C -0.872 175.705 176.600 -0.038 0.000 1.105 234 K CA -0.046 56.221 56.287 -0.033 0.000 0.931 234 K CB -0.001 32.488 32.500 -0.019 0.000 1.296 234 K HN 0.511 nan 8.250 nan 0.000 0.446 235 I N 2.498 123.041 120.570 -0.045 0.000 2.466 235 I HA 0.162 4.383 4.170 0.084 0.000 0.289 235 I C 0.870 176.960 176.117 -0.045 0.000 1.026 235 I CA -0.394 60.875 61.300 -0.052 0.000 1.078 235 I CB 1.901 39.859 38.000 -0.070 0.000 1.249 235 I HN 0.410 nan 8.210 nan 0.000 0.429 236 D N 4.034 124.409 120.400 -0.042 0.000 2.183 236 D HA 0.024 4.714 4.640 0.084 0.000 0.205 236 D C 0.334 176.612 176.300 -0.036 0.000 0.962 236 D CA 1.409 55.389 54.000 -0.032 0.000 0.849 236 D CB 1.069 41.855 40.800 -0.024 0.000 0.978 236 D HN 0.163 nan 8.370 nan 0.000 0.488 237 V N 2.426 122.299 119.914 -0.069 0.000 2.419 237 V HA 0.167 4.337 4.120 0.084 0.000 0.287 237 V C -0.547 175.446 176.094 -0.169 0.000 1.017 237 V CA -0.817 61.429 62.300 -0.090 0.000 0.844 237 V CB 2.132 33.882 31.823 -0.121 0.000 1.011 237 V HN -0.030 nan 8.190 nan 0.000 0.429 238 L N 7.036 128.179 121.223 -0.134 0.000 2.281 238 L HA 0.605 4.995 4.340 0.084 0.000 0.285 238 L C -0.520 176.118 176.870 -0.387 0.000 1.074 238 L CA 0.723 55.458 54.840 -0.176 0.000 0.817 238 L CB 0.410 42.419 42.059 -0.083 0.000 1.168 238 L HN 0.510 nan 8.230 nan 0.000 0.434 239 L N 4.313 125.231 121.223 -0.509 0.000 2.235 239 L HA 1.019 5.410 4.340 0.084 0.000 0.260 239 L C 0.324 177.085 176.870 -0.182 0.000 1.025 239 L CA -0.631 53.722 54.840 -0.812 0.000 0.836 239 L CB 1.985 43.432 42.059 -1.021 0.000 1.395 239 L HN 0.732 nan 8.230 nan 0.000 0.443 240 G N -0.808 108.071 108.800 0.132 0.000 2.441 240 G HA2 0.381 4.392 3.960 0.084 0.000 0.294 240 G HA3 0.381 4.392 3.960 0.084 0.000 0.294 240 G C -2.860 172.302 174.900 0.437 0.000 1.393 240 G CA -0.351 44.964 45.100 0.358 0.000 0.796 240 G HN 0.297 nan 8.290 nan 0.000 0.494 241 P HA 0.171 nan 4.420 nan 0.000 0.255 241 P C -0.258 176.948 177.300 -0.156 0.000 1.248 241 P CA 0.550 63.626 63.100 -0.041 0.000 0.807 241 P CB 0.252 31.641 31.700 -0.518 0.000 1.150 242 H N -0.117 119.099 119.070 0.244 0.000 2.600 242 H HA 0.221 4.855 4.556 0.129 0.000 0.357 242 H C -1.785 173.648 175.328 0.175 0.000 1.106 242 H CA -1.808 54.355 56.048 0.192 0.000 1.193 242 H CB 2.346 32.223 29.762 0.191 0.000 1.594 242 H HN -0.186 nan 8.280 nan 0.000 0.526 243 P HA -0.122 nan 4.420 nan 0.000 0.222 243 P C 0.676 177.799 177.300 -0.295 0.000 1.147 243 P CA 1.043 64.032 63.100 -0.186 0.000 0.790 243 P CB 0.510 32.095 31.700 -0.191 0.000 0.780 244 E N -0.330 119.856 120.200 -0.024 0.000 2.338 244 E HA -0.079 4.321 4.350 0.084 0.000 0.197 244 E C 1.995 178.581 176.600 -0.023 0.000 1.007 244 E CA 0.452 56.849 56.400 -0.004 0.000 0.849 244 E CB -1.040 28.724 29.700 0.106 0.000 0.774 244 E HN 0.053 nan 8.360 nan 0.000 0.506 245 V N 0.288 120.218 119.914 0.027 0.000 2.469 245 V HA -0.243 3.927 4.120 0.084 0.000 0.251 245 V C 1.395 177.315 176.094 -0.290 0.000 1.064 245 V CA 2.081 64.281 62.300 -0.166 0.000 1.066 245 V CB -0.516 31.425 31.823 0.197 0.000 0.667 245 V HN 0.540 nan 8.190 nan 0.000 0.461 246 Y N -2.159 118.054 120.300 -0.144 0.000 2.779 246 Y HA 0.636 5.227 4.550 0.069 0.000 0.251 246 Y C 1.011 176.902 175.900 -0.016 0.000 1.145 246 Y CA -0.255 57.792 58.100 -0.088 0.000 1.201 246 Y CB -0.208 38.257 38.460 0.008 0.000 1.281 246 Y HN 0.053 nan 8.280 nan 0.000 0.563 247 G N 2.815 111.472 108.800 -0.238 0.000 2.350 247 G HA2 -0.353 3.658 3.960 0.084 0.000 0.298 247 G HA3 -0.353 3.658 3.960 0.084 0.000 0.298 247 G C 0.927 175.687 174.900 -0.235 0.000 1.037 247 G CA 0.709 45.696 45.100 -0.188 0.000 1.074 247 G HN 0.533 nan 8.290 nan 0.000 0.511 248 M N -0.656 118.677 119.600 -0.446 0.000 2.080 248 M HA -0.151 4.379 4.480 0.084 0.000 0.260 248 M C 2.406 178.644 176.300 -0.102 0.000 1.068 248 M CA 2.792 57.955 55.300 -0.229 0.000 1.109 248 M CB -0.424 31.902 32.600 -0.456 0.000 1.342 248 M HN 0.488 nan 8.290 nan 0.000 0.405 249 Q N 0.247 119.942 119.800 -0.175 0.000 2.084 249 Q HA -0.021 4.369 4.340 0.084 0.000 0.202 249 Q C 2.160 178.137 176.000 -0.039 0.000 0.978 249 Q CA 2.310 58.083 55.803 -0.051 0.000 0.844 249 Q CB -0.677 28.062 28.738 0.002 0.000 0.898 249 Q HN 0.700 nan 8.270 nan 0.000 0.426 250 A N 0.802 123.572 122.820 -0.082 0.000 1.930 250 A HA -0.206 4.165 4.320 0.084 0.000 0.217 250 A C 1.861 179.352 177.584 -0.155 0.000 1.175 250 A CA 1.520 53.501 52.037 -0.093 0.000 0.627 250 A CB -0.280 18.668 19.000 -0.087 0.000 0.815 250 A HN 0.218 nan 8.150 nan 0.000 0.443 251 K N -0.889 119.357 120.400 -0.257 0.000 2.025 251 K HA -0.137 4.234 4.320 0.084 0.000 0.207 251 K C 2.314 178.682 176.600 -0.387 0.000 1.049 251 K CA 1.399 57.390 56.287 -0.493 0.000 0.933 251 K CB -0.149 31.708 32.500 -1.071 0.000 0.714 251 K HN 0.301 nan 8.250 nan 0.000 0.438 252 R N 1.531 121.919 120.500 -0.186 0.000 2.103 252 R HA -0.127 4.264 4.340 0.084 0.000 0.242 252 R C 1.901 178.117 176.300 -0.140 0.000 1.142 252 R CA 1.924 57.935 56.100 -0.149 0.000 0.960 252 R CB -0.838 29.291 30.300 -0.285 0.000 0.858 252 R HN 0.219 nan 8.270 nan 0.000 0.439 253 A N 0.480 123.237 122.820 -0.106 0.000 1.972 253 A HA -0.101 4.270 4.320 0.084 0.000 0.219 253 A C 1.651 179.189 177.584 -0.077 0.000 1.169 253 A CA 1.636 53.625 52.037 -0.080 0.000 0.635 253 A CB -0.347 18.618 19.000 -0.058 0.000 0.810 253 A HN 0.374 nan 8.150 nan 0.000 0.446 254 E N -0.519 119.623 120.200 -0.096 0.000 2.478 254 E HA 0.104 4.505 4.350 0.084 0.000 0.194 254 E C 0.226 176.793 176.600 -0.055 0.000 1.045 254 E CA 0.008 56.361 56.400 -0.079 0.000 0.868 254 E CB -0.159 29.481 29.700 -0.101 0.000 0.885 254 E HN 0.667 nan 8.360 nan 0.000 0.505 255 M N 1.336 120.910 119.600 -0.043 0.000 2.239 255 M HA 0.089 4.619 4.480 0.084 0.000 0.348 255 M C 0.238 176.542 176.300 0.007 0.000 1.239 255 M CA 0.947 56.252 55.300 0.009 0.000 1.114 255 M CB 0.502 33.134 32.600 0.054 0.000 1.641 255 M HN -0.393 nan 8.290 nan 0.000 0.453 256 K N 1.181 121.592 120.400 0.019 0.000 2.543 256 K HA 0.263 4.634 4.320 0.084 0.000 0.255 256 K C -1.214 175.401 176.600 0.025 0.000 0.934 256 K CA -0.549 55.748 56.287 0.015 0.000 0.810 256 K CB 1.526 34.029 32.500 0.004 0.000 1.315 256 K HN 0.822 nan 8.250 nan 0.000 0.433 257 D N 0.145 120.561 120.400 0.026 0.000 2.531 257 D HA 0.317 5.008 4.640 0.084 0.000 0.239 257 D C 1.188 177.501 176.300 0.021 0.000 1.144 257 D CA 1.087 55.104 54.000 0.028 0.000 0.869 257 D CB -0.118 40.697 40.800 0.025 0.000 1.160 257 D HN 0.745 nan 8.370 nan 0.000 0.484 258 G N 0.230 109.044 108.800 0.023 0.000 2.205 258 G HA2 0.169 4.180 3.960 0.084 0.000 0.261 258 G HA3 0.169 4.180 3.960 0.084 0.000 0.261 258 G C 0.694 175.604 174.900 0.016 0.000 0.980 258 G CA 0.932 46.043 45.100 0.018 0.000 0.632 258 G HN 2.018 nan 8.290 nan 0.000 0.533 259 A N 0.279 123.109 122.820 0.017 0.000 2.282 259 A HA 0.819 5.190 4.320 0.084 0.000 0.319 259 A C -1.646 175.948 177.584 0.018 0.000 1.121 259 A CA -1.059 50.985 52.037 0.012 0.000 0.836 259 A CB 0.456 19.460 19.000 0.006 0.000 1.146 259 A HN 0.174 nan 8.150 nan 0.000 0.494 260 P HA 0.069 nan 4.420 nan 0.000 0.266 260 P C -0.367 176.950 177.300 0.029 0.000 1.195 260 P CA 0.015 63.126 63.100 0.018 0.000 0.768 260 P CB 0.181 31.885 31.700 0.007 0.000 0.838 261 N N 3.349 122.080 118.700 0.052 0.000 2.438 261 N HA 0.012 4.803 4.740 0.084 0.000 0.267 261 N C -1.231 174.320 175.510 0.069 0.000 1.222 261 N CA -1.128 51.982 53.050 0.099 0.000 0.930 261 N CB 0.441 39.008 38.487 0.133 0.000 1.083 261 N HN 0.290 nan 8.380 nan 0.000 0.476 262 P HA -0.078 nan 4.420 nan 0.000 0.233 262 P C 0.289 177.464 177.300 -0.208 0.000 1.167 262 P CA 0.898 63.914 63.100 -0.141 0.000 0.770 262 P CB 0.034 31.578 31.700 -0.261 0.000 0.837 263 F N -0.173 119.806 119.950 0.049 0.000 2.748 263 F HA 0.094 4.674 4.527 0.088 0.000 0.299 263 F C 1.470 177.269 175.800 -0.002 0.000 1.154 263 F CA 0.267 58.296 58.000 0.047 0.000 1.446 263 F CB -0.652 38.386 39.000 0.063 0.000 1.112 263 F HN -0.214 nan 8.300 nan 0.000 0.584 264 I N 1.597 122.235 120.570 0.113 0.000 2.294 264 I HA 0.089 4.309 4.170 0.084 0.000 0.295 264 I C 0.157 176.284 176.117 0.017 0.000 1.098 264 I CA 0.203 61.533 61.300 0.050 0.000 1.277 264 I CB 0.225 38.248 38.000 0.038 0.000 1.434 264 I HN -0.059 nan 8.210 nan 0.000 0.498 265 K N 8.602 129.008 120.400 0.011 0.000 2.723 265 K HA 0.362 4.733 4.320 0.084 0.000 0.229 265 K C -2.277 174.319 176.600 -0.006 0.000 1.022 265 K CA -1.359 54.927 56.287 -0.001 0.000 1.045 265 K CB 1.638 34.136 32.500 -0.003 0.000 1.227 265 K HN 0.112 nan 8.250 nan 0.000 0.516 266 P HA -0.017 nan 4.420 nan 0.000 0.226 266 P C 0.892 178.182 177.300 -0.016 0.000 1.153 266 P CA 0.700 63.791 63.100 -0.015 0.000 0.777 266 P CB 0.410 32.103 31.700 -0.012 0.000 0.794 267 G N -0.456 108.337 108.800 -0.011 0.000 2.985 267 G HA2 -0.126 3.885 3.960 0.084 0.000 0.209 267 G HA3 -0.126 3.885 3.960 0.084 0.000 0.209 267 G C 1.384 176.280 174.900 -0.006 0.000 1.165 267 G CA -0.012 45.083 45.100 -0.010 0.000 0.776 267 G HN 0.269 nan 8.290 nan 0.000 0.541 268 E N -0.258 119.939 120.200 -0.004 0.000 2.107 268 E HA -0.067 4.333 4.350 0.084 0.000 0.191 268 E C 2.238 178.850 176.600 0.019 0.000 0.982 268 E CA 0.362 56.770 56.400 0.012 0.000 0.809 268 E CB -0.031 29.676 29.700 0.011 0.000 0.756 268 E HN 0.310 nan 8.360 nan 0.000 0.459 269 L N 0.370 121.581 121.223 -0.020 0.000 2.093 269 L HA -0.117 4.273 4.340 0.084 0.000 0.208 269 L C 2.104 178.948 176.870 -0.043 0.000 1.085 269 L CA 1.229 56.038 54.840 -0.052 0.000 0.755 269 L CB -0.404 41.589 42.059 -0.110 0.000 0.904 269 L HN 0.015 nan 8.230 nan 0.000 0.435 270 V N -0.580 119.315 119.914 -0.032 0.000 2.295 270 V HA -0.313 3.857 4.120 0.084 0.000 0.246 270 V C 2.479 178.560 176.094 -0.022 0.000 1.049 270 V CA 2.304 64.585 62.300 -0.030 0.000 1.024 270 V CB -0.969 30.841 31.823 -0.022 0.000 0.648 270 V HN 0.539 nan 8.190 nan 0.000 0.447 271 T N -1.060 113.497 114.554 0.005 0.000 2.746 271 T HA -0.236 4.164 4.350 0.084 0.000 0.267 271 T C 1.768 176.490 174.700 0.037 0.000 1.039 271 T CA 2.118 64.229 62.100 0.018 0.000 1.142 271 T CB -0.364 68.525 68.868 0.035 0.000 0.866 271 T HN 0.550 nan 8.240 nan 0.000 0.444 272 Y N 1.945 122.204 120.300 -0.069 0.000 2.163 272 Y HA 0.086 4.685 4.550 0.081 0.000 0.288 272 Y C 2.531 178.370 175.900 -0.103 0.000 1.136 272 Y CA 0.682 58.740 58.100 -0.068 0.000 1.147 272 Y CB -0.812 37.608 38.460 -0.066 0.000 0.987 272 Y HN 0.171 nan 8.280 nan 0.000 0.509 273 A N -0.922 121.778 122.820 -0.200 0.000 1.933 273 A HA -0.169 4.202 4.320 0.084 0.000 0.218 273 A C 2.219 179.618 177.584 -0.308 0.000 1.175 273 A CA 2.190 54.073 52.037 -0.257 0.000 0.628 273 A CB -1.264 17.670 19.000 -0.110 0.000 0.814 273 A HN 0.496 nan 8.150 nan 0.000 0.444 274 T N 0.114 114.549 114.554 -0.199 0.000 2.746 274 T HA -0.112 4.288 4.350 0.084 0.000 0.267 274 T C 2.247 176.812 174.700 -0.226 0.000 1.039 274 T CA 1.731 63.722 62.100 -0.181 0.000 1.142 274 T CB -0.322 68.490 68.868 -0.094 0.000 0.866 274 T HN 0.501 nan 8.240 nan 0.000 0.444 275 S N 1.379 116.952 115.700 -0.212 0.000 2.382 275 S HA 0.041 4.561 4.470 0.084 0.000 0.228 275 S C 2.045 176.475 174.600 -0.283 0.000 1.027 275 S CA 0.810 58.894 58.200 -0.194 0.000 0.991 275 S CB -0.470 62.656 63.200 -0.124 0.000 0.823 275 S HN 0.350 nan 8.310 nan 0.000 0.469 276 L N 0.861 121.810 121.223 -0.456 0.000 2.046 276 L HA -0.099 4.291 4.340 0.084 0.000 0.208 276 L C 2.737 179.201 176.870 -0.677 0.000 1.077 276 L CA 1.227 55.778 54.840 -0.482 0.000 0.747 276 L CB -0.564 41.208 42.059 -0.479 0.000 0.896 276 L HN 0.335 nan 8.230 nan 0.000 0.432 277 S N -0.320 114.805 115.700 -0.958 0.000 2.368 277 S HA -0.183 4.337 4.470 0.084 0.000 0.224 277 S C 1.804 176.257 174.600 -0.245 0.000 1.029 277 S CA 1.328 58.997 58.200 -0.885 0.000 0.988 277 S CB -0.058 62.768 63.200 -0.624 0.000 0.838 277 S HN 0.430 nan 8.310 nan 0.000 0.462 278 E N 0.321 120.401 120.200 -0.199 0.000 2.077 278 E HA -0.171 4.230 4.350 0.084 0.000 0.193 278 E C 1.768 178.333 176.600 -0.058 0.000 0.989 278 E CA 1.421 57.767 56.400 -0.089 0.000 0.800 278 E CB -0.218 29.432 29.700 -0.084 0.000 0.746 278 E HN 0.565 nan 8.360 nan 0.000 0.452 279 D N -0.076 120.278 120.400 -0.076 0.000 2.144 279 D HA -0.174 4.516 4.640 0.084 0.000 0.200 279 D C 1.600 177.890 176.300 -0.016 0.000 0.978 279 D CA 0.646 54.623 54.000 -0.038 0.000 0.833 279 D CB -0.097 40.689 40.800 -0.024 0.000 0.961 279 D HN 0.071 nan 8.370 nan 0.000 0.470 280 F N 1.247 121.126 119.950 -0.120 0.000 2.091 280 F HA -0.224 4.353 4.527 0.083 0.000 0.299 280 F C 1.841 177.611 175.800 -0.050 0.000 1.103 280 F CA 1.843 59.800 58.000 -0.072 0.000 1.228 280 F CB -0.301 38.734 39.000 0.057 0.000 0.984 280 F HN -0.078 nan 8.300 nan 0.000 0.477 281 D N 0.380 120.821 120.400 0.068 0.000 2.123 281 D HA -0.175 4.516 4.640 0.084 0.000 0.196 281 D C 2.177 178.411 176.300 -0.110 0.000 0.992 281 D CA 1.231 55.223 54.000 -0.013 0.000 0.833 281 D CB -0.324 40.506 40.800 0.050 0.000 0.954 281 D HN 0.255 nan 8.370 nan 0.000 0.455 282 K N 0.579 120.925 120.400 -0.090 0.000 2.057 282 K HA -0.071 4.299 4.320 0.084 0.000 0.207 282 K C 2.090 178.611 176.600 -0.131 0.000 1.049 282 K CA 0.821 57.055 56.287 -0.089 0.000 0.931 282 K CB -0.327 32.137 32.500 -0.059 0.000 0.714 282 K HN 0.229 nan 8.250 nan 0.000 0.440 283 Q N 0.598 120.286 119.800 -0.188 0.000 2.119 283 Q HA -0.067 4.324 4.340 0.084 0.000 0.201 283 Q C 2.209 178.038 176.000 -0.284 0.000 0.972 283 Q CA 0.672 56.346 55.803 -0.215 0.000 0.847 283 Q CB -0.557 28.041 28.738 -0.232 0.000 0.903 283 Q HN 0.175 nan 8.270 nan 0.000 0.433 284 L N 0.823 121.781 121.223 -0.440 0.000 2.046 284 L HA -0.079 4.311 4.340 0.084 0.000 0.208 284 L C 2.099 178.852 176.870 -0.195 0.000 1.077 284 L CA 2.067 56.674 54.840 -0.388 0.000 0.747 284 L CB -0.869 40.904 42.059 -0.477 0.000 0.896 284 L HN 0.137 nan 8.230 nan 0.000 0.432 285 A N -0.678 122.052 122.820 -0.151 0.000 1.930 285 A HA -0.247 4.124 4.320 0.084 0.000 0.217 285 A C 2.444 179.981 177.584 -0.077 0.000 1.175 285 A CA 1.883 53.867 52.037 -0.088 0.000 0.627 285 A CB -0.581 18.380 19.000 -0.065 0.000 0.815 285 A HN 0.522 nan 8.150 nan 0.000 0.443 286 K N -0.401 119.946 120.400 -0.088 0.000 2.001 286 K HA -0.180 4.190 4.320 0.084 0.000 0.208 286 K C 2.187 178.749 176.600 -0.064 0.000 1.048 286 K CA 1.604 57.851 56.287 -0.068 0.000 0.932 286 K CB -0.265 32.195 32.500 -0.066 0.000 0.715 286 K HN 0.586 nan 8.250 nan 0.000 0.437 287 Q N -0.218 119.532 119.800 -0.083 0.000 2.124 287 Q HA -0.123 4.268 4.340 0.084 0.000 0.202 287 Q C 2.005 177.973 176.000 -0.055 0.000 0.977 287 Q CA 1.919 57.681 55.803 -0.069 0.000 0.850 287 Q CB -0.040 28.646 28.738 -0.087 0.000 0.901 287 Q HN 0.406 nan 8.270 nan 0.000 0.429 288 T N 0.899 115.416 114.554 -0.061 0.000 2.737 288 T HA -0.139 4.262 4.350 0.084 0.000 0.265 288 T C 1.937 176.618 174.700 -0.032 0.000 1.038 288 T CA 1.246 63.320 62.100 -0.043 0.000 1.144 288 T CB -0.286 68.556 68.868 -0.043 0.000 0.866 288 T HN 0.399 nan 8.240 nan 0.000 0.434 289 A N 1.441 124.240 122.820 -0.035 0.000 1.940 289 A HA 0.123 4.494 4.320 0.084 0.000 0.219 289 A C 2.533 180.104 177.584 -0.023 0.000 1.176 289 A CA 1.785 53.806 52.037 -0.026 0.000 0.631 289 A CB -0.952 18.032 19.000 -0.027 0.000 0.814 289 A HN 0.514 nan 8.150 nan 0.000 0.446 290 A N -0.572 122.232 122.820 -0.026 0.000 2.168 290 A HA 0.170 4.540 4.320 0.084 0.000 0.215 290 A C 1.940 179.514 177.584 -0.017 0.000 1.152 290 A CA 0.918 52.942 52.037 -0.022 0.000 0.716 290 A CB -0.511 18.474 19.000 -0.024 0.000 0.794 290 A HN 0.486 nan 8.150 nan 0.000 0.465 291 L N -0.406 120.806 121.223 -0.017 0.000 2.201 291 L HA -0.041 4.349 4.340 0.084 0.000 0.212 291 L C 1.814 178.679 176.870 -0.010 0.000 1.105 291 L CA 0.789 55.621 54.840 -0.012 0.000 0.775 291 L CB -0.674 41.377 42.059 -0.012 0.000 0.913 291 L HN 0.583 nan 8.230 nan 0.000 0.440 292 E N 1.646 121.840 120.200 -0.011 0.000 1.865 292 E HA 0.401 4.802 4.350 0.084 0.000 0.269 292 E C 0.377 176.972 176.600 -0.009 0.000 1.177 292 E CA 0.053 56.447 56.400 -0.009 0.000 0.932 292 E CB -0.536 29.158 29.700 -0.010 0.000 1.066 292 E HN 0.371 nan 8.360 nan 0.000 0.405 293 K N 0.909 121.305 120.400 -0.007 0.000 2.451 293 K HA 0.569 4.940 4.320 0.084 0.000 0.280 293 K C 0.523 177.119 176.600 -0.006 0.000 1.020 293 K CA 0.380 56.663 56.287 -0.006 0.000 1.008 293 K CB -0.106 32.391 32.500 -0.005 0.000 0.917 293 K HN 1.083 nan 8.250 nan 0.000 0.478 294 K N 0.000 120.396 120.400 -0.006 0.000 2.780 294 K HA 0.000 4.371 4.320 0.084 0.000 0.191 294 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 294 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543