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 2gvi_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKLNFGIPEW AFEFHGHKCP YXPXGYRAGS YALKIAGLEK EKDHRTYLLS DATA SEQUENCE EXSPEDXNGC FNDGAQAATG CTYGKGLFSL LGYGKLALIL YRPGRKAIRV DATA SEQUENCE HVRNSFXDEL STRASDFFRY RKQGYEPSEI PAGAIDPVLE WISSLEDEEI DATA SEQUENCE FEYREIDGFT FEPVKKNGAK VRCDVCGEYT YEADAKLLNG KPVCKPDYYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.663 176.600 0.104 0.000 1.382 2 E CA 0.000 56.501 56.400 0.169 0.000 0.976 2 E CB 0.000 29.763 29.700 0.105 0.000 0.812 3 K N 0.271 120.728 120.400 0.095 0.000 2.569 3 K HA 0.803 5.123 4.320 -0.001 0.000 0.259 3 K C -0.961 175.638 176.600 -0.002 0.000 0.932 3 K CA -0.844 55.463 56.287 0.033 0.000 0.833 3 K CB 0.490 33.006 32.500 0.027 0.000 1.340 3 K HN 0.771 nan 8.250 nan 0.000 0.429 4 L N 2.207 123.408 121.223 -0.036 0.000 2.325 4 L HA 0.596 4.935 4.340 -0.001 0.000 0.279 4 L C -0.482 176.323 176.870 -0.108 0.000 1.054 4 L CA -1.056 53.745 54.840 -0.066 0.000 0.804 4 L CB 1.504 43.524 42.059 -0.065 0.000 1.200 4 L HN 0.705 nan 8.230 nan 0.000 0.436 5 N N 3.201 121.850 118.700 -0.085 0.000 2.442 5 N HA 0.372 5.112 4.740 -0.001 0.000 0.274 5 N C -0.514 174.929 175.510 -0.112 0.000 1.002 5 N CA -0.517 52.360 53.050 -0.288 0.000 0.910 5 N CB 1.267 39.567 38.487 -0.312 0.000 1.244 5 N HN 0.515 nan 8.380 nan 0.000 0.492 6 F N 0.696 120.630 119.950 -0.027 0.000 3.091 6 F HA -0.210 4.317 4.527 0.000 0.000 0.288 6 F C 1.493 177.287 175.800 -0.011 0.000 0.907 6 F CA 0.793 58.788 58.000 -0.008 0.000 1.028 6 F CB -2.128 36.880 39.000 0.013 0.000 1.022 6 F HN 0.764 nan 8.300 nan 0.000 0.665 7 G N -1.054 107.772 108.800 0.044 0.000 2.168 7 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.263 7 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.263 7 G C 0.089 174.946 174.900 -0.073 0.000 0.977 7 G CA 0.206 45.303 45.100 -0.005 0.000 0.659 7 G HN 0.486 nan 8.290 nan 0.000 0.533 8 I N 0.693 121.209 120.570 -0.089 0.000 2.474 8 I HA 0.391 4.561 4.170 -0.001 0.000 0.294 8 I C -2.253 173.644 176.117 -0.366 0.000 1.005 8 I CA -3.205 57.854 61.300 -0.403 0.000 1.113 8 I CB 1.610 39.339 38.000 -0.452 0.000 1.289 8 I HN -0.224 nan 8.210 nan 0.000 0.436 9 P HA 0.010 nan 4.420 nan 0.000 0.265 9 P C 0.982 178.047 177.300 -0.391 0.000 1.193 9 P CA 0.235 63.027 63.100 -0.514 0.000 0.765 9 P CB 0.799 31.976 31.700 -0.872 0.000 0.823 10 E N 4.035 124.194 120.200 -0.067 0.000 2.118 10 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 10 E C 1.423 178.116 176.600 0.154 0.000 0.992 10 E CA 1.821 58.301 56.400 0.135 0.000 0.804 10 E CB -0.838 28.924 29.700 0.103 0.000 0.741 10 E HN 0.721 nan 8.360 nan 0.000 0.458 11 W N -0.061 121.295 121.300 0.093 0.000 2.363 11 W HA -0.027 4.633 4.660 -0.000 0.000 0.296 11 W C 2.260 178.837 176.519 0.097 0.000 1.212 11 W CA 1.057 58.454 57.345 0.086 0.000 1.260 11 W CB -1.274 28.214 29.460 0.047 0.000 1.131 11 W HN 0.400 nan 8.180 nan 0.000 0.530 12 A N 1.146 123.626 122.820 -0.568 0.000 1.933 12 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 12 A C 1.815 179.285 177.584 -0.190 0.000 1.175 12 A CA 1.608 53.322 52.037 -0.538 0.000 0.628 12 A CB -1.371 16.989 19.000 -1.066 0.000 0.814 12 A HN 0.262 nan 8.150 nan 0.000 0.444 13 F N -0.265 119.652 119.950 -0.056 0.000 2.234 13 F HA -0.048 4.478 4.527 -0.001 0.000 0.299 13 F C 2.330 178.189 175.800 0.099 0.000 1.087 13 F CA 1.489 59.513 58.000 0.040 0.000 1.340 13 F CB -0.346 38.669 39.000 0.024 0.000 1.031 13 F HN 0.288 nan 8.300 nan 0.000 0.500 14 E N 0.198 120.585 120.200 0.311 0.000 2.106 14 E HA -0.219 4.131 4.350 -0.001 0.000 0.192 14 E C 2.033 178.775 176.600 0.237 0.000 0.984 14 E CA 1.096 57.643 56.400 0.245 0.000 0.806 14 E CB -0.611 29.235 29.700 0.244 0.000 0.750 14 E HN 0.318 nan 8.360 nan 0.000 0.458 15 F N 0.268 120.322 119.950 0.173 0.000 2.075 15 F HA -0.163 4.364 4.527 -0.001 0.000 0.297 15 F C 2.381 178.242 175.800 0.102 0.000 1.113 15 F CA 2.303 60.393 58.000 0.151 0.000 1.218 15 F CB -0.748 38.376 39.000 0.207 0.000 0.984 15 F HN 0.230 nan 8.300 nan 0.000 0.472 16 H N -0.435 118.588 119.070 -0.079 0.000 2.389 16 H HA 0.117 4.672 4.556 -0.001 0.000 0.299 16 H C 1.949 177.081 175.328 -0.327 0.000 1.081 16 H CA 1.793 57.675 56.048 -0.277 0.000 1.345 16 H CB -0.360 29.302 29.762 -0.166 0.000 1.393 16 H HN 0.461 nan 8.280 nan 0.000 0.520 17 G N -0.991 107.713 108.800 -0.159 0.000 2.232 17 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.226 17 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.226 17 G C 0.253 175.172 174.900 0.032 0.000 0.996 17 G CA 0.331 45.366 45.100 -0.109 0.000 0.626 17 G HN 0.869 nan 8.290 nan 0.000 0.509 18 H N -1.379 117.790 119.070 0.165 0.000 2.948 18 H HA 0.672 5.227 4.556 -0.001 0.000 0.315 18 H C -1.165 174.384 175.328 0.369 0.000 1.360 18 H CA -1.022 55.152 56.048 0.209 0.000 1.125 18 H CB 0.765 30.613 29.762 0.143 0.000 1.844 18 H HN 0.130 nan 8.280 nan 0.000 0.529 19 K N 1.214 121.911 120.400 0.495 0.000 2.183 19 K HA 0.537 4.857 4.320 -0.001 0.000 0.274 19 K C -0.715 176.119 176.600 0.389 0.000 1.009 19 K CA -0.361 56.152 56.287 0.376 0.000 0.888 19 K CB 1.186 33.736 32.500 0.085 0.000 1.078 19 K HN 0.726 nan 8.250 nan 0.000 0.459 20 C N 0.733 120.199 119.300 0.278 0.000 3.311 20 C HA 0.445 4.904 4.460 -0.001 0.000 0.325 20 C C -2.226 172.705 174.990 -0.100 0.000 1.352 20 C CA -1.638 57.404 59.018 0.041 0.000 1.308 20 C CB 1.282 29.314 27.740 0.486 0.000 1.619 20 C HN 0.531 nan 8.230 nan 0.000 0.469 21 P HA 0.052 nan 4.420 nan 0.000 0.222 21 P C 0.115 177.380 177.300 -0.058 0.000 1.153 21 P CA 1.141 64.117 63.100 -0.207 0.000 0.798 21 P CB -0.062 31.438 31.700 -0.334 0.000 0.796 27 Y N 2.229 122.343 120.300 -0.310 0.000 2.145 27 Y HA 0.027 4.576 4.550 -0.001 0.000 0.286 27 Y C 2.960 178.744 175.900 -0.193 0.000 1.145 27 Y CA 2.205 60.145 58.100 -0.267 0.000 1.148 27 Y CB 0.088 38.370 38.460 -0.296 0.000 0.981 27 Y HN 0.015 nan 8.280 nan 0.000 0.507 28 R N 0.198 120.760 120.500 0.103 0.000 2.091 28 R HA -0.168 4.172 4.340 -0.001 0.000 0.238 28 R C 2.412 178.660 176.300 -0.087 0.000 1.136 28 R CA 1.238 57.407 56.100 0.116 0.000 0.959 28 R CB -1.367 29.071 30.300 0.231 0.000 0.856 28 R HN 0.488 nan 8.270 nan 0.000 0.437 29 A N 0.450 123.132 122.820 -0.231 0.000 1.877 29 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 29 A C 2.449 179.769 177.584 -0.439 0.000 1.186 29 A CA 1.836 53.459 52.037 -0.689 0.000 0.620 29 A CB -1.070 17.697 19.000 -0.390 0.000 0.822 29 A HN 0.423 nan 8.150 nan 0.000 0.443 30 G N -0.747 107.828 108.800 -0.374 0.000 2.421 30 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.216 30 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.216 30 G C 1.835 176.553 174.900 -0.303 0.000 1.171 30 G CA 1.327 46.226 45.100 -0.334 0.000 0.775 30 G HN 0.479 nan 8.290 nan 0.000 0.543 31 S N -0.308 115.204 115.700 -0.313 0.000 2.370 31 S HA -0.149 4.321 4.470 -0.001 0.000 0.226 31 S C 2.020 176.560 174.600 -0.100 0.000 1.033 31 S CA 1.222 59.302 58.200 -0.199 0.000 1.011 31 S CB -0.428 62.705 63.200 -0.111 0.000 0.852 31 S HN 0.469 nan 8.310 nan 0.000 0.457 32 Y N 2.399 122.531 120.300 -0.280 0.000 2.224 32 Y HA -0.066 4.483 4.550 -0.001 0.000 0.289 32 Y C 2.428 178.149 175.900 -0.298 0.000 1.146 32 Y CA 0.577 58.508 58.100 -0.282 0.000 1.182 32 Y CB -1.006 37.221 38.460 -0.389 0.000 0.983 32 Y HN 0.206 nan 8.280 nan 0.000 0.524 33 A N 0.139 122.770 122.820 -0.316 0.000 1.908 33 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 33 A C 2.378 179.787 177.584 -0.291 0.000 1.181 33 A CA 1.893 53.723 52.037 -0.346 0.000 0.627 33 A CB -1.127 17.728 19.000 -0.242 0.000 0.818 33 A HN 0.521 nan 8.150 nan 0.000 0.445 34 L N -0.803 120.286 121.223 -0.223 0.000 2.027 34 L HA -0.198 4.142 4.340 -0.001 0.000 0.206 34 L C 2.643 179.408 176.870 -0.175 0.000 1.074 34 L CA 1.936 56.670 54.840 -0.177 0.000 0.745 34 L CB -0.487 41.485 42.059 -0.146 0.000 0.898 34 L HN 0.465 nan 8.230 nan 0.000 0.433 35 K N 0.479 120.777 120.400 -0.170 0.000 2.020 35 K HA -0.226 4.094 4.320 -0.001 0.000 0.212 35 K C 2.129 178.591 176.600 -0.229 0.000 1.050 35 K CA 1.545 57.746 56.287 -0.144 0.000 0.929 35 K CB 0.012 32.477 32.500 -0.058 0.000 0.714 35 K HN 0.103 nan 8.250 nan 0.000 0.443 36 I N 1.300 121.624 120.570 -0.411 0.000 2.226 36 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 36 I C 2.465 178.396 176.117 -0.310 0.000 1.100 36 I CA 1.510 62.504 61.300 -0.510 0.000 1.374 36 I CB -1.534 35.900 38.000 -0.943 0.000 1.057 36 I HN 0.245 nan 8.210 nan 0.000 0.413 37 A N 0.048 122.715 122.820 -0.255 0.000 2.121 37 A HA 0.157 4.477 4.320 -0.001 0.000 0.218 37 A C 1.886 179.399 177.584 -0.119 0.000 1.154 37 A CA 1.094 53.035 52.037 -0.161 0.000 0.679 37 A CB -0.845 18.070 19.000 -0.141 0.000 0.795 37 A HN 0.619 nan 8.150 nan 0.000 0.458 38 G N -1.281 107.446 108.800 -0.121 0.000 2.225 38 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.264 38 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.264 38 G C -0.159 174.694 174.900 -0.078 0.000 1.060 38 G CA 0.490 45.538 45.100 -0.087 0.000 0.833 38 G HN 0.501 nan 8.290 nan 0.000 0.498 39 L N -0.694 120.475 121.223 -0.090 0.000 2.333 39 L HA 0.677 5.017 4.340 -0.001 0.000 0.269 39 L C 0.341 177.162 176.870 -0.081 0.000 1.010 39 L CA -1.277 53.512 54.840 -0.085 0.000 0.818 39 L CB 1.508 43.510 42.059 -0.096 0.000 1.306 39 L HN 0.030 nan 8.230 nan 0.000 0.430 40 E N 0.918 121.074 120.200 -0.073 0.000 2.267 40 E HA 0.223 4.573 4.350 -0.001 0.000 0.258 40 E C -0.756 175.796 176.600 -0.080 0.000 1.074 40 E CA -0.839 55.521 56.400 -0.067 0.000 0.915 40 E CB 1.410 31.077 29.700 -0.055 0.000 1.186 40 E HN 0.331 nan 8.360 nan 0.000 0.439 41 K N 1.310 121.666 120.400 -0.074 0.000 2.485 41 K HA -0.097 4.223 4.320 -0.001 0.000 0.277 41 K C -0.102 176.439 176.600 -0.098 0.000 0.990 41 K CA 0.068 56.304 56.287 -0.086 0.000 0.994 41 K CB 0.430 32.895 32.500 -0.059 0.000 0.906 41 K HN 0.199 nan 8.250 nan 0.000 0.488 42 E N 3.725 123.855 120.200 -0.116 0.000 2.104 42 E HA 0.019 4.368 4.350 -0.001 0.000 0.278 42 E C -0.260 176.249 176.600 -0.151 0.000 1.127 42 E CA 0.373 56.692 56.400 -0.135 0.000 0.897 42 E CB 0.696 30.306 29.700 -0.149 0.000 1.043 42 E HN 0.521 nan 8.360 nan 0.000 0.410 43 K N 3.010 123.322 120.400 -0.146 0.000 2.296 43 K HA 0.019 4.338 4.320 -0.001 0.000 0.200 43 K C 0.127 176.596 176.600 -0.218 0.000 1.048 43 K CA 0.820 57.012 56.287 -0.158 0.000 0.966 43 K CB 0.337 32.763 32.500 -0.123 0.000 0.754 43 K HN 0.512 nan 8.250 nan 0.000 0.466 44 D N -0.909 119.336 120.400 -0.258 0.000 3.368 44 D HA 0.132 4.772 4.640 -0.001 0.000 0.189 44 D C 0.060 175.998 176.300 -0.603 0.000 1.279 44 D CA -0.214 53.537 54.000 -0.415 0.000 1.206 44 D CB 0.214 40.904 40.800 -0.184 0.000 1.136 44 D HN 0.031 nan 8.370 nan 0.000 0.490 45 H N -0.361 118.651 119.070 -0.096 0.000 2.562 45 H HA 0.372 4.927 4.556 -0.001 0.000 0.249 45 H C 0.527 175.739 175.328 -0.194 0.000 1.195 45 H CA -0.065 55.911 56.048 -0.121 0.000 0.938 45 H CB 0.706 30.431 29.762 -0.062 0.000 1.891 45 H HN 0.009 nan 8.280 nan 0.000 0.595 46 R N -0.425 119.978 120.500 -0.162 0.000 2.175 46 R HA 0.182 4.522 4.340 -0.001 0.000 0.202 46 R C 0.027 176.115 176.300 -0.353 0.000 1.018 46 R CA 0.655 56.638 56.100 -0.195 0.000 1.029 46 R CB 0.591 30.811 30.300 -0.133 0.000 0.959 46 R HN 0.016 nan 8.270 nan 0.000 0.480 47 T N 0.433 114.735 114.554 -0.420 0.000 2.856 47 T HA 0.450 4.800 4.350 -0.001 0.000 0.283 47 T C -1.171 173.222 174.700 -0.512 0.000 1.008 47 T CA -0.516 61.353 62.100 -0.384 0.000 0.997 47 T CB 1.377 70.126 68.868 -0.199 0.000 0.992 47 T HN -0.076 nan 8.240 nan 0.000 0.454 48 Y N 1.382 121.716 120.300 0.057 0.000 2.420 48 Y HA 0.718 5.268 4.550 -0.001 0.000 0.334 48 Y C -0.297 175.623 175.900 0.033 0.000 1.094 48 Y CA -1.345 56.814 58.100 0.098 0.000 1.126 48 Y CB 1.290 39.875 38.460 0.209 0.000 1.217 48 Y HN 0.373 nan 8.280 nan 0.000 0.462 49 L N 3.936 125.255 121.223 0.161 0.000 2.376 49 L HA 0.652 4.992 4.340 -0.001 0.000 0.275 49 L C -1.884 174.939 176.870 -0.078 0.000 0.987 49 L CA -0.677 54.218 54.840 0.090 0.000 0.828 49 L CB 1.245 43.435 42.059 0.218 0.000 1.249 49 L HN 0.516 nan 8.230 nan 0.000 0.409 50 L N 3.868 124.987 121.223 -0.173 0.000 2.325 50 L HA 0.604 4.943 4.340 -0.001 0.000 0.281 50 L C 0.171 176.911 176.870 -0.217 0.000 1.004 50 L CA -0.120 54.525 54.840 -0.325 0.000 0.823 50 L CB 1.857 43.733 42.059 -0.305 0.000 1.236 50 L HN 0.608 nan 8.230 nan 0.000 0.415 51 S N 2.123 117.639 115.700 -0.306 0.000 2.554 51 S HA 0.461 4.931 4.470 -0.001 0.000 0.278 51 S C -0.016 174.530 174.600 -0.090 0.000 1.242 51 S CA -0.582 57.602 58.200 -0.027 0.000 1.051 51 S CB 0.724 64.020 63.200 0.159 0.000 0.986 51 S HN 0.631 nan 8.310 nan 0.000 0.502 55 P HA 0.084 nan 4.420 nan 0.000 0.222 55 P C 0.763 178.072 177.300 0.016 0.000 1.147 55 P CA 0.960 64.070 63.100 0.017 0.000 0.790 55 P CB -0.021 31.688 31.700 0.015 0.000 0.780 56 E N -0.684 119.524 120.200 0.013 0.000 2.482 56 E HA -0.028 4.322 4.350 -0.001 0.000 0.196 56 E C 0.186 176.787 176.600 0.002 0.000 1.047 56 E CA 0.207 56.613 56.400 0.009 0.000 0.869 56 E CB -0.110 29.596 29.700 0.010 0.000 0.836 56 E HN 0.415 nan 8.360 nan 0.000 0.520 60 G N 0.208 109.029 108.800 0.034 0.000 2.535 60 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.218 60 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.218 60 G C 1.517 176.546 174.900 0.215 0.000 1.122 60 G CA 1.042 46.222 45.100 0.134 0.000 0.769 60 G HN 0.403 nan 8.290 nan 0.000 0.549 61 C N -0.201 119.246 119.300 0.245 0.000 2.398 61 C HA -0.154 4.306 4.460 -0.001 0.000 0.279 61 C C 2.325 177.417 174.990 0.170 0.000 1.250 61 C CA 0.628 59.800 59.018 0.256 0.000 1.786 61 C CB -1.391 26.550 27.740 0.336 0.000 2.018 61 C HN 0.537 nan 8.230 nan 0.000 0.494 62 F N 2.973 123.003 119.950 0.133 0.000 2.115 62 F HA -0.226 4.302 4.527 0.001 0.000 0.300 62 F C 2.136 177.986 175.800 0.084 0.000 1.092 62 F CA 2.097 60.189 58.000 0.153 0.000 1.245 62 F CB -0.440 38.688 39.000 0.214 0.000 0.995 62 F HN 0.293 nan 8.300 nan 0.000 0.481 63 N N 0.367 119.205 118.700 0.231 0.000 2.270 63 N HA -0.150 4.590 4.740 -0.001 0.000 0.181 63 N C 1.410 176.793 175.510 -0.210 0.000 1.016 63 N CA 1.411 54.497 53.050 0.060 0.000 0.870 63 N CB -0.618 38.033 38.487 0.273 0.000 0.979 63 N HN 0.361 nan 8.380 nan 0.000 0.431 64 D N 0.596 120.967 120.400 -0.048 0.000 2.097 64 D HA -0.075 4.564 4.640 -0.001 0.000 0.195 64 D C 2.019 178.269 176.300 -0.084 0.000 0.989 64 D CA 1.207 55.226 54.000 0.031 0.000 0.827 64 D CB -0.663 40.283 40.800 0.244 0.000 0.966 64 D HN 0.297 nan 8.370 nan 0.000 0.456 65 G N 0.792 109.499 108.800 -0.155 0.000 2.446 65 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 65 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 65 G C 1.731 176.463 174.900 -0.281 0.000 1.168 65 G CA 1.456 46.457 45.100 -0.165 0.000 0.771 65 G HN 0.403 nan 8.290 nan 0.000 0.551 66 A N 0.443 123.032 122.820 -0.385 0.000 1.883 66 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 66 A C 2.355 179.730 177.584 -0.348 0.000 1.186 66 A CA 2.074 53.875 52.037 -0.393 0.000 0.624 66 A CB -0.499 18.310 19.000 -0.317 0.000 0.822 66 A HN 0.474 nan 8.150 nan 0.000 0.444 67 Q N -0.784 118.767 119.800 -0.416 0.000 2.084 67 Q HA -0.075 4.265 4.340 -0.001 0.000 0.202 67 Q C 2.450 178.305 176.000 -0.243 0.000 0.978 67 Q CA 1.328 56.912 55.803 -0.366 0.000 0.844 67 Q CB -0.398 28.071 28.738 -0.449 0.000 0.898 67 Q HN 0.686 nan 8.270 nan 0.000 0.426 68 A N 1.121 123.818 122.820 -0.204 0.000 1.902 68 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 68 A C 2.266 179.798 177.584 -0.087 0.000 1.181 68 A CA 1.692 53.714 52.037 -0.025 0.000 0.623 68 A CB -0.730 18.292 19.000 0.037 0.000 0.818 68 A HN 0.401 nan 8.150 nan 0.000 0.443 69 A N -0.767 121.701 122.820 -0.587 0.000 1.968 69 A HA 0.015 4.335 4.320 -0.001 0.000 0.217 69 A C 2.294 179.632 177.584 -0.410 0.000 1.169 69 A CA 2.203 53.673 52.037 -0.945 0.000 0.638 69 A CB -0.818 17.387 19.000 -1.325 0.000 0.812 69 A HN 0.725 nan 8.150 nan 0.000 0.446 70 T N -5.429 108.951 114.554 -0.290 0.000 3.015 70 T HA 0.404 4.754 4.350 -0.001 0.000 0.250 70 T C 1.529 176.146 174.700 -0.139 0.000 1.057 70 T CA 1.133 63.118 62.100 -0.192 0.000 1.066 70 T CB 0.171 68.942 68.868 -0.161 0.000 0.959 70 T HN 1.603 nan 8.240 nan 0.000 0.488 71 G N 0.785 109.507 108.800 -0.129 0.000 2.184 71 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.264 71 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.264 71 G C 0.248 175.078 174.900 -0.116 0.000 0.975 71 G CA -0.037 44.988 45.100 -0.125 0.000 0.642 71 G HN 0.718 nan 8.290 nan 0.000 0.536 72 C N 2.995 122.246 119.300 -0.083 0.000 2.145 72 C HA 0.636 5.096 4.460 -0.001 0.000 0.374 72 C C 1.230 176.250 174.990 0.050 0.000 1.035 72 C CA -0.025 58.989 59.018 -0.007 0.000 1.431 72 C CB -1.450 26.320 27.740 0.049 0.000 1.789 72 C HN 0.732 nan 8.230 nan 0.000 0.483 73 T N -0.975 113.599 114.554 0.032 0.000 2.943 73 T HA 0.265 4.614 4.350 -0.001 0.000 0.284 73 T C 0.769 175.607 174.700 0.230 0.000 1.015 73 T CA -0.422 61.712 62.100 0.057 0.000 1.042 73 T CB 0.941 69.800 68.868 -0.014 0.000 1.055 73 T HN 0.511 nan 8.240 nan 0.000 0.500 74 Y N 2.315 122.705 120.300 0.149 0.000 2.181 74 Y HA 0.050 4.600 4.550 -0.000 0.000 0.288 74 Y C 2.439 178.435 175.900 0.161 0.000 1.146 74 Y CA 2.215 60.457 58.100 0.238 0.000 1.164 74 Y CB -0.948 37.660 38.460 0.247 0.000 0.982 74 Y HN 0.852 nan 8.280 nan 0.000 0.515 75 G N -0.044 108.816 108.800 0.100 0.000 2.418 75 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 75 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 75 G C 1.596 176.502 174.900 0.009 0.000 1.158 75 G CA 0.795 45.902 45.100 0.011 0.000 0.771 75 G HN 0.385 nan 8.290 nan 0.000 0.545 76 K N 0.278 120.713 120.400 0.059 0.000 2.555 76 K HA 0.164 4.483 4.320 -0.001 0.000 0.193 76 K C 1.593 178.293 176.600 0.166 0.000 1.032 76 K CA 0.387 56.755 56.287 0.135 0.000 1.004 76 K CB 0.031 32.562 32.500 0.051 0.000 0.804 76 K HN 0.361 nan 8.250 nan 0.000 0.496 77 G N 1.364 110.213 108.800 0.082 0.000 2.143 77 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.248 77 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.248 77 G C 0.515 175.574 174.900 0.265 0.000 0.991 77 G CA 0.089 45.254 45.100 0.108 0.000 0.689 77 G HN 0.308 nan 8.290 nan 0.000 0.522 78 L N -1.617 119.765 121.223 0.264 0.000 2.664 78 L HA 0.509 4.849 4.340 -0.001 0.000 0.233 78 L C 0.643 177.732 176.870 0.365 0.000 1.113 78 L CA -0.188 54.838 54.840 0.310 0.000 0.896 78 L CB 0.349 42.465 42.059 0.095 0.000 1.163 78 L HN 0.226 nan 8.230 nan 0.000 0.497 79 F N 1.277 121.352 119.950 0.207 0.000 2.507 79 F HA 0.579 5.106 4.527 -0.001 0.000 0.325 79 F C 0.057 176.015 175.800 0.263 0.000 1.116 79 F CA -0.805 57.314 58.000 0.198 0.000 0.930 79 F CB 1.602 40.720 39.000 0.197 0.000 1.146 79 F HN -0.096 nan 8.300 nan 0.000 0.447 80 S N 5.496 120.839 115.700 -0.593 0.000 2.607 80 S HA 0.769 5.239 4.470 -0.001 0.000 0.273 80 S C -1.670 172.582 174.600 -0.579 0.000 1.148 80 S CA -1.046 56.950 58.200 -0.340 0.000 0.833 80 S CB 1.708 64.869 63.200 -0.065 0.000 1.130 80 S HN 0.662 nan 8.310 nan 0.000 0.470 81 L N 1.650 122.701 121.223 -0.286 0.000 2.317 81 L HA 0.499 4.839 4.340 -0.001 0.000 0.281 81 L C 0.396 177.131 176.870 -0.226 0.000 1.024 81 L CA -0.847 53.846 54.840 -0.244 0.000 0.810 81 L CB 1.339 43.330 42.059 -0.113 0.000 1.240 81 L HN 0.715 nan 8.230 nan 0.000 0.427 82 L N 1.972 122.993 121.223 -0.337 0.000 2.416 82 L HA 0.202 4.542 4.340 -0.001 0.000 0.216 82 L C 1.374 177.932 176.870 -0.521 0.000 1.098 82 L CA 0.655 55.180 54.840 -0.526 0.000 0.840 82 L CB -0.013 41.476 42.059 -0.950 0.000 0.981 82 L HN 1.065 nan 8.230 nan 0.000 0.462 83 G N -0.737 107.868 108.800 -0.325 0.000 2.137 83 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.237 83 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.237 83 G C 0.266 175.193 174.900 0.044 0.000 1.002 83 G CA 0.214 45.249 45.100 -0.108 0.000 0.702 83 G HN 0.265 nan 8.290 nan 0.000 0.515 84 Y N -0.101 120.207 120.300 0.014 0.000 2.523 84 Y HA 0.375 4.924 4.550 -0.001 0.000 0.279 84 Y C 2.292 178.198 175.900 0.009 0.000 1.139 84 Y CA -0.100 58.006 58.100 0.011 0.000 1.296 84 Y CB -0.234 38.232 38.460 0.010 0.000 1.045 84 Y HN 1.167 nan 8.280 nan 0.000 0.538 85 G N 0.585 109.466 108.800 0.135 0.000 2.198 85 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.257 85 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.257 85 G C -0.047 174.901 174.900 0.081 0.000 1.042 85 G CA -0.071 45.077 45.100 0.079 0.000 0.791 85 G HN 0.127 nan 8.290 nan 0.000 0.502 86 K N -0.273 120.191 120.400 0.107 0.000 2.203 86 K HA 0.532 4.852 4.320 -0.001 0.000 0.251 86 K C 0.531 177.169 176.600 0.064 0.000 0.944 86 K CA -1.016 55.348 56.287 0.129 0.000 0.829 86 K CB 1.740 34.343 32.500 0.171 0.000 1.125 86 K HN 0.141 nan 8.250 nan 0.000 0.430 87 L N 2.499 123.741 121.223 0.031 0.000 2.384 87 L HA 0.262 4.601 4.340 -0.001 0.000 0.258 87 L C 0.033 176.933 176.870 0.051 0.000 1.266 87 L CA -0.242 54.442 54.840 -0.260 0.000 1.162 87 L CB -0.106 41.757 42.059 -0.326 0.000 1.375 87 L HN 0.580 nan 8.230 nan 0.000 0.420 88 A N 3.291 126.222 122.820 0.186 0.000 2.572 88 A HA 0.889 5.209 4.320 -0.001 0.000 0.295 88 A C -1.098 176.671 177.584 0.309 0.000 1.072 88 A CA -0.517 51.715 52.037 0.324 0.000 0.691 88 A CB 1.668 20.854 19.000 0.310 0.000 1.291 88 A HN 0.370 nan 8.150 nan 0.000 0.404 89 L N 1.068 122.434 121.223 0.239 0.000 2.354 89 L HA 0.658 4.998 4.340 -0.001 0.000 0.264 89 L C -0.998 175.882 176.870 0.018 0.000 1.008 89 L CA -0.565 54.353 54.840 0.131 0.000 0.819 89 L CB 2.154 44.270 42.059 0.094 0.000 1.339 89 L HN 0.609 nan 8.230 nan 0.000 0.420 90 I N 3.030 123.564 120.570 -0.060 0.000 2.410 90 I HA 0.291 4.461 4.170 -0.001 0.000 0.286 90 I C -0.969 175.061 176.117 -0.144 0.000 1.009 90 I CA -0.558 60.636 61.300 -0.177 0.000 1.111 90 I CB 2.151 39.937 38.000 -0.357 0.000 1.262 90 I HN 0.292 nan 8.210 nan 0.000 0.443 91 L N 8.242 129.395 121.223 -0.115 0.000 2.275 91 L HA 0.464 4.804 4.340 -0.001 0.000 0.288 91 L C -1.352 175.538 176.870 0.033 0.000 1.046 91 L CA -0.175 54.637 54.840 -0.046 0.000 0.805 91 L CB 0.824 42.834 42.059 -0.082 0.000 1.193 91 L HN 0.456 nan 8.230 nan 0.000 0.426 92 Y N 5.193 125.480 120.300 -0.023 0.000 2.386 92 Y HA 0.586 5.136 4.550 -0.000 0.000 0.334 92 Y C -1.130 174.882 175.900 0.187 0.000 1.002 92 Y CA -1.014 57.135 58.100 0.081 0.000 1.068 92 Y CB 1.114 39.685 38.460 0.184 0.000 1.203 92 Y HN 0.692 nan 8.280 nan 0.000 0.443 93 R N 7.510 127.785 120.500 -0.375 0.000 2.451 93 R HA 0.520 4.859 4.340 -0.001 0.000 0.307 93 R C -2.907 173.030 176.300 -0.605 0.000 0.965 93 R CA -2.162 53.705 56.100 -0.388 0.000 0.865 93 R CB 1.530 31.724 30.300 -0.177 0.000 1.174 93 R HN 0.460 nan 8.270 nan 0.000 0.455 94 P HA -0.036 nan 4.420 nan 0.000 0.264 94 P C 0.354 177.605 177.300 -0.081 0.000 1.179 94 P CA 1.311 64.231 63.100 -0.299 0.000 0.763 94 P CB 0.640 32.308 31.700 -0.053 0.000 0.806 95 G N 1.495 110.326 108.800 0.051 0.000 2.176 95 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.253 95 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.253 95 G C 0.132 175.075 174.900 0.072 0.000 0.979 95 G CA -0.217 44.920 45.100 0.063 0.000 0.641 95 G HN 0.614 nan 8.290 nan 0.000 0.530 96 R N -0.541 120.019 120.500 0.101 0.000 2.836 96 R HA 0.541 4.880 4.340 -0.001 0.000 0.269 96 R C -0.277 176.148 176.300 0.209 0.000 1.010 96 R CA -1.074 55.090 56.100 0.107 0.000 0.930 96 R CB 1.339 31.666 30.300 0.044 0.000 1.218 96 R HN 0.090 nan 8.270 nan 0.000 0.473 97 K N 1.069 121.561 120.400 0.153 0.000 2.350 97 K HA 0.244 4.564 4.320 -0.001 0.000 0.279 97 K C -0.089 176.609 176.600 0.163 0.000 1.027 97 K CA -0.141 56.242 56.287 0.161 0.000 0.969 97 K CB 1.095 33.653 32.500 0.096 0.000 0.954 97 K HN 0.581 nan 8.250 nan 0.000 0.474 98 A N 3.718 126.635 122.820 0.162 0.000 2.386 98 A HA 0.275 4.595 4.320 -0.001 0.000 0.248 98 A C -0.065 177.481 177.584 -0.063 0.000 1.082 98 A CA -0.309 51.741 52.037 0.021 0.000 0.789 98 A CB 0.222 18.980 19.000 -0.404 0.000 1.025 98 A HN 0.531 nan 8.150 nan 0.000 0.490 99 I N 1.519 122.035 120.570 -0.091 0.000 2.362 99 I HA 0.376 4.546 4.170 -0.001 0.000 0.289 99 I C 0.447 176.505 176.117 -0.097 0.000 0.994 99 I CA -0.151 61.105 61.300 -0.073 0.000 1.158 99 I CB 1.230 39.160 38.000 -0.116 0.000 1.315 99 I HN 0.833 nan 8.210 nan 0.000 0.451 100 R N 5.468 125.946 120.500 -0.038 0.000 2.346 100 R HA 0.702 5.041 4.340 -0.001 0.000 0.311 100 R C -1.579 174.767 176.300 0.077 0.000 0.983 100 R CA -0.404 55.689 56.100 -0.011 0.000 0.880 100 R CB 1.502 31.799 30.300 -0.004 0.000 1.100 100 R HN 0.425 nan 8.270 nan 0.000 0.453 101 V N 4.683 124.648 119.914 0.085 0.000 2.448 101 V HA 0.311 4.431 4.120 -0.001 0.000 0.295 101 V C -0.482 175.777 176.094 0.276 0.000 1.025 101 V CA -0.660 61.728 62.300 0.147 0.000 0.859 101 V CB 1.385 33.189 31.823 -0.032 0.000 0.988 101 V HN 0.771 nan 8.190 nan 0.000 0.431 102 H N 3.447 122.663 119.070 0.243 0.000 2.495 102 H HA 0.571 5.126 4.556 -0.002 0.000 0.348 102 H C -1.182 174.367 175.328 0.368 0.000 1.113 102 H CA -0.734 55.466 56.048 0.254 0.000 1.195 102 H CB 2.284 32.149 29.762 0.173 0.000 1.521 102 H HN 0.450 nan 8.280 nan 0.000 0.509 103 V N 6.267 126.087 119.914 -0.156 0.000 2.470 103 V HA 0.092 4.212 4.120 -0.001 0.000 0.276 103 V C 0.711 176.531 176.094 -0.457 0.000 1.040 103 V CA -0.144 62.075 62.300 -0.135 0.000 1.008 103 V CB 0.321 32.137 31.823 -0.012 0.000 0.990 103 V HN 0.716 nan 8.190 nan 0.000 0.477 104 R N 4.051 124.455 120.500 -0.159 0.000 2.585 104 R HA 0.030 4.370 4.340 -0.001 0.000 0.275 104 R C 0.996 177.329 176.300 0.055 0.000 1.018 104 R CA -0.300 55.791 56.100 -0.015 0.000 1.072 104 R CB 0.200 30.533 30.300 0.055 0.000 0.953 104 R HN 0.624 nan 8.270 nan 0.000 0.419 105 N N 0.975 119.735 118.700 0.099 0.000 2.104 105 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 105 N C 1.724 177.293 175.510 0.098 0.000 1.024 105 N CA 2.030 55.145 53.050 0.108 0.000 0.853 105 N CB -0.321 38.236 38.487 0.118 0.000 1.008 105 N HN 0.631 nan 8.380 nan 0.000 0.424 106 S N -0.015 115.748 115.700 0.104 0.000 2.383 106 S HA -0.126 4.344 4.470 -0.001 0.000 0.229 106 S C 1.044 175.719 174.600 0.126 0.000 1.030 106 S CA 0.209 58.467 58.200 0.097 0.000 1.002 106 S CB -0.769 62.487 63.200 0.093 0.000 0.829 106 S HN 0.306 nan 8.310 nan 0.000 0.467 110 E N 0.778 120.919 120.200 -0.098 0.000 2.107 110 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 110 E C 2.065 178.473 176.600 -0.320 0.000 0.982 110 E CA 0.563 56.859 56.400 -0.173 0.000 0.809 110 E CB 0.212 29.878 29.700 -0.055 0.000 0.756 110 E HN 0.027 nan 8.360 nan 0.000 0.459 111 L N 0.991 122.041 121.223 -0.288 0.000 2.083 111 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 111 L C 2.358 179.235 176.870 0.012 0.000 1.083 111 L CA 2.344 57.061 54.840 -0.205 0.000 0.752 111 L CB -0.731 41.190 42.059 -0.229 0.000 0.899 111 L HN 0.217 nan 8.230 nan 0.000 0.433 112 S N -2.504 113.229 115.700 0.055 0.000 2.383 112 S HA -0.198 4.271 4.470 -0.001 0.000 0.229 112 S C 1.822 176.477 174.600 0.092 0.000 1.030 112 S CA 1.673 59.971 58.200 0.164 0.000 1.002 112 S CB -1.163 62.064 63.200 0.045 0.000 0.829 112 S HN 0.554 nan 8.310 nan 0.000 0.467 113 T N 2.251 116.775 114.554 -0.050 0.000 2.698 113 T HA 0.083 4.433 4.350 -0.001 0.000 0.260 113 T C 2.091 176.692 174.700 -0.165 0.000 1.044 113 T CA 0.890 62.931 62.100 -0.099 0.000 1.149 113 T CB -0.237 68.546 68.868 -0.142 0.000 0.864 113 T HN 0.285 nan 8.240 nan 0.000 0.419 114 R N 1.539 121.849 120.500 -0.316 0.000 2.103 114 R HA 0.015 4.354 4.340 -0.001 0.000 0.242 114 R C 1.932 178.062 176.300 -0.283 0.000 1.142 114 R CA 1.391 57.231 56.100 -0.434 0.000 0.960 114 R CB -0.657 29.127 30.300 -0.860 0.000 0.858 114 R HN 0.386 nan 8.270 nan 0.000 0.439 115 A N 0.651 123.333 122.820 -0.230 0.000 2.610 115 A HA 0.112 4.432 4.320 -0.001 0.000 0.286 115 A C 1.653 179.125 177.584 -0.186 0.000 1.306 115 A CA 0.184 52.033 52.037 -0.313 0.000 0.942 115 A CB -0.091 18.517 19.000 -0.654 0.000 1.112 115 A HN 0.326 nan 8.150 nan 0.000 0.527 116 S N 0.161 115.853 115.700 -0.013 0.000 2.382 116 S HA -0.207 4.263 4.470 -0.001 0.000 0.228 116 S C 1.284 175.920 174.600 0.061 0.000 1.027 116 S CA 1.572 59.827 58.200 0.092 0.000 0.991 116 S CB -0.347 62.879 63.200 0.043 0.000 0.823 116 S HN 0.473 nan 8.310 nan 0.000 0.469 117 D N 1.049 121.457 120.400 0.013 0.000 2.092 117 D HA -0.049 4.591 4.640 -0.001 0.000 0.193 117 D C 1.509 177.884 176.300 0.125 0.000 0.994 117 D CA 1.110 55.128 54.000 0.031 0.000 0.828 117 D CB -0.624 40.207 40.800 0.051 0.000 0.963 117 D HN 0.449 nan 8.370 nan 0.000 0.450 118 F N 0.419 120.337 119.950 -0.053 0.000 2.095 118 F HA -0.227 4.299 4.527 -0.002 0.000 0.298 118 F C 2.023 177.844 175.800 0.035 0.000 1.104 118 F CA 1.338 59.298 58.000 -0.066 0.000 1.232 118 F CB -0.271 38.520 39.000 -0.349 0.000 0.987 118 F HN -0.139 nan 8.300 nan 0.000 0.475 119 F N 0.405 120.522 119.950 0.278 0.000 2.293 119 F HA -0.055 4.473 4.527 0.001 0.000 0.300 119 F C 2.574 178.410 175.800 0.060 0.000 1.086 119 F CA 1.305 59.410 58.000 0.174 0.000 1.375 119 F CB -1.223 37.889 39.000 0.187 0.000 1.045 119 F HN -0.054 nan 8.300 nan 0.000 0.516 120 R N -0.767 119.837 120.500 0.174 0.000 2.075 120 R HA -0.197 4.142 4.340 -0.001 0.000 0.232 120 R C 2.156 178.463 176.300 0.011 0.000 1.126 120 R CA 1.560 57.683 56.100 0.039 0.000 0.963 120 R CB -0.646 29.610 30.300 -0.074 0.000 0.858 120 R HN 0.185 nan 8.270 nan 0.000 0.435 121 Y N 0.726 121.003 120.300 -0.038 0.000 2.128 121 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 121 Y C 2.625 178.552 175.900 0.045 0.000 1.154 121 Y CA 1.591 59.664 58.100 -0.045 0.000 1.149 121 Y CB -0.132 38.173 38.460 -0.258 0.000 0.976 121 Y HN -0.005 nan 8.280 nan 0.000 0.505 122 R N 0.406 120.962 120.500 0.093 0.000 2.096 122 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 122 R C 2.193 178.555 176.300 0.103 0.000 1.127 122 R CA 1.294 57.438 56.100 0.075 0.000 0.968 122 R CB -0.656 29.708 30.300 0.107 0.000 0.861 122 R HN 0.369 nan 8.270 nan 0.000 0.440 123 K N 0.778 121.246 120.400 0.113 0.000 2.097 123 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 123 K C 1.709 178.339 176.600 0.050 0.000 1.049 123 K CA 1.179 57.509 56.287 0.072 0.000 0.933 123 K CB 0.195 32.735 32.500 0.066 0.000 0.717 123 K HN 0.070 nan 8.250 nan 0.000 0.442 124 Q N -0.914 118.936 119.800 0.084 0.000 2.436 124 Q HA -0.008 4.332 4.340 -0.001 0.000 0.209 124 Q C 1.124 177.079 176.000 -0.075 0.000 0.965 124 Q CA 1.224 57.058 55.803 0.052 0.000 0.910 124 Q CB 0.691 29.543 28.738 0.192 0.000 0.980 124 Q HN 0.657 nan 8.270 nan 0.000 0.491 125 G N -0.146 108.629 108.800 -0.042 0.000 2.148 125 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.203 125 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.203 125 G C -0.484 174.313 174.900 -0.172 0.000 0.993 125 G CA -0.448 44.580 45.100 -0.119 0.000 0.661 125 G HN 0.253 nan 8.290 nan 0.000 0.518 126 Y N 1.787 122.086 120.300 -0.003 0.000 2.377 126 Y HA 0.471 5.021 4.550 -0.001 0.000 0.330 126 Y C 1.017 176.862 175.900 -0.092 0.000 1.108 126 Y CA -0.414 57.668 58.100 -0.029 0.000 1.308 126 Y CB 0.652 39.116 38.460 0.006 0.000 1.216 126 Y HN 0.076 nan 8.280 nan 0.000 0.518 127 E N 5.168 125.391 120.200 0.039 0.000 2.373 127 E HA 0.072 4.421 4.350 -0.001 0.000 0.263 127 E C -1.654 174.883 176.600 -0.105 0.000 1.073 127 E CA -1.955 54.417 56.400 -0.046 0.000 0.894 127 E CB 0.607 30.284 29.700 -0.039 0.000 1.008 127 E HN 0.412 nan 8.360 nan 0.000 0.420 128 P HA -0.225 nan 4.420 nan 0.000 0.217 128 P C 1.371 178.624 177.300 -0.077 0.000 1.151 128 P CA 2.008 65.001 63.100 -0.177 0.000 0.849 128 P CB 0.119 31.562 31.700 -0.428 0.000 0.787 129 S N -0.591 115.077 115.700 -0.053 0.000 2.442 129 S HA -0.174 4.296 4.470 -0.001 0.000 0.236 129 S C 1.629 176.210 174.600 -0.032 0.000 1.007 129 S CA 1.080 59.285 58.200 0.009 0.000 0.965 129 S CB -1.069 62.155 63.200 0.039 0.000 0.773 129 S HN 0.318 nan 8.310 nan 0.000 0.504 130 E N 0.485 120.650 120.200 -0.059 0.000 2.478 130 E HA 0.254 4.604 4.350 -0.001 0.000 0.194 130 E C 0.007 176.457 176.600 -0.249 0.000 1.045 130 E CA -0.024 56.329 56.400 -0.079 0.000 0.868 130 E CB 0.009 29.733 29.700 0.040 0.000 0.885 130 E HN 0.592 nan 8.360 nan 0.000 0.505 131 I N 3.072 123.446 120.570 -0.327 0.000 2.395 131 I HA 0.130 4.300 4.170 -0.001 0.000 0.289 131 I C -2.112 173.777 176.117 -0.380 0.000 1.023 131 I CA -2.336 58.597 61.300 -0.611 0.000 1.350 131 I CB 0.581 38.238 38.000 -0.572 0.000 1.409 131 I HN -0.240 nan 8.210 nan 0.000 0.507 132 P HA 0.048 nan 4.420 nan 0.000 0.269 132 P C 0.345 177.588 177.300 -0.095 0.000 1.209 132 P CA -0.164 62.824 63.100 -0.187 0.000 0.776 132 P CB 0.842 32.460 31.700 -0.136 0.000 0.876 133 A N 3.329 126.120 122.820 -0.049 0.000 1.978 133 A HA -0.130 4.190 4.320 -0.001 0.000 0.220 133 A C 2.276 179.851 177.584 -0.014 0.000 1.170 133 A CA 2.125 54.150 52.037 -0.019 0.000 0.636 133 A CB -1.722 17.279 19.000 0.002 0.000 0.810 133 A HN 0.660 nan 8.150 nan 0.000 0.448 134 G N -0.854 107.940 108.800 -0.010 0.000 2.462 134 G HA2 0.034 3.993 3.960 -0.001 0.000 0.220 134 G HA3 0.034 3.993 3.960 -0.001 0.000 0.220 134 G C 1.487 176.389 174.900 0.004 0.000 1.121 134 G CA 1.213 46.312 45.100 -0.001 0.000 0.758 134 G HN 0.837 nan 8.290 nan 0.000 0.559 135 A N -0.503 122.331 122.820 0.023 0.000 2.123 135 A HA 0.404 4.724 4.320 -0.001 0.000 0.214 135 A C 2.043 179.665 177.584 0.064 0.000 1.152 135 A CA 1.079 53.160 52.037 0.075 0.000 0.728 135 A CB 0.006 19.098 19.000 0.154 0.000 0.814 135 A HN 0.384 nan 8.150 nan 0.000 0.464 136 I N -1.485 119.084 120.570 -0.002 0.000 3.812 136 I HA 0.146 4.315 4.170 -0.001 0.000 0.292 136 I C 0.970 176.921 176.117 -0.278 0.000 1.206 136 I CA 0.700 61.911 61.300 -0.149 0.000 1.370 136 I CB 0.159 38.102 38.000 -0.095 0.000 1.328 136 I HN 0.071 nan 8.210 nan 0.000 0.453 137 D N 1.825 122.089 120.400 -0.228 0.000 2.133 137 D HA -0.135 4.505 4.640 -0.001 0.000 0.195 137 D C -0.748 175.433 176.300 -0.198 0.000 0.997 137 D CA 1.841 55.657 54.000 -0.307 0.000 0.840 137 D CB -1.772 39.036 40.800 0.013 0.000 0.947 137 D HN 0.298 nan 8.370 nan 0.000 0.452 138 P HA -0.054 nan 4.420 nan 0.000 0.221 138 P C 1.607 178.897 177.300 -0.017 0.000 1.150 138 P CA 0.541 63.626 63.100 -0.026 0.000 0.800 138 P CB 0.174 31.855 31.700 -0.031 0.000 0.787 139 V N -0.335 119.523 119.914 -0.094 0.000 2.323 139 V HA -0.191 3.928 4.120 -0.001 0.000 0.244 139 V C 2.411 178.511 176.094 0.011 0.000 1.041 139 V CA 1.542 63.827 62.300 -0.025 0.000 1.025 139 V CB -1.219 30.494 31.823 -0.183 0.000 0.656 139 V HN 0.062 nan 8.190 nan 0.000 0.451 140 L N -0.489 120.592 121.223 -0.236 0.000 2.093 140 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 140 L C 2.744 179.580 176.870 -0.057 0.000 1.085 140 L CA 1.213 55.878 54.840 -0.292 0.000 0.755 140 L CB -0.680 40.873 42.059 -0.842 0.000 0.904 140 L HN 0.334 nan 8.230 nan 0.000 0.435 141 E N -0.308 119.911 120.200 0.032 0.000 2.051 141 E HA -0.263 4.086 4.350 -0.001 0.000 0.192 141 E C 1.792 178.491 176.600 0.166 0.000 0.991 141 E CA 1.440 57.958 56.400 0.196 0.000 0.799 141 E CB -0.368 29.453 29.700 0.201 0.000 0.748 141 E HN 0.571 nan 8.360 nan 0.000 0.449 142 W N 1.872 123.166 121.300 -0.010 0.000 2.335 142 W HA -0.175 4.484 4.660 -0.001 0.000 0.311 142 W C 2.035 178.566 176.519 0.021 0.000 1.213 142 W CA 1.562 58.903 57.345 -0.006 0.000 1.274 142 W CB -0.620 28.819 29.460 -0.035 0.000 1.148 142 W HN -0.047 nan 8.180 nan 0.000 0.498 143 I N 1.109 121.550 120.570 -0.216 0.000 2.163 143 I HA -0.384 3.785 4.170 -0.001 0.000 0.243 143 I C 2.787 178.743 176.117 -0.269 0.000 1.085 143 I CA 2.047 63.108 61.300 -0.397 0.000 1.347 143 I CB -1.034 36.869 38.000 -0.163 0.000 1.044 143 I HN 0.137 nan 8.210 nan 0.000 0.408 144 S N 0.182 115.822 115.700 -0.099 0.000 2.442 144 S HA -0.165 4.305 4.470 -0.001 0.000 0.236 144 S C 2.013 176.570 174.600 -0.072 0.000 1.007 144 S CA 1.216 59.388 58.200 -0.048 0.000 0.965 144 S CB -0.686 62.545 63.200 0.053 0.000 0.773 144 S HN 0.570 nan 8.310 nan 0.000 0.504 145 S N 0.958 116.605 115.700 -0.089 0.000 2.489 145 S HA 0.268 4.737 4.470 -0.001 0.000 0.228 145 S C 0.603 175.128 174.600 -0.125 0.000 0.995 145 S CA -0.397 57.763 58.200 -0.067 0.000 0.934 145 S CB -0.686 62.514 63.200 -0.000 0.000 0.771 145 S HN 0.521 nan 8.310 nan 0.000 0.522 146 L N 2.182 123.260 121.223 -0.240 0.000 2.375 146 L HA 0.439 4.778 4.340 -0.001 0.000 0.271 146 L C 0.430 177.170 176.870 -0.216 0.000 1.107 146 L CA -0.735 53.949 54.840 -0.260 0.000 0.806 146 L CB 0.611 42.413 42.059 -0.429 0.000 1.146 146 L HN 0.163 nan 8.230 nan 0.000 0.447 147 E N 1.128 121.222 120.200 -0.175 0.000 2.374 147 E HA 0.018 4.367 4.350 -0.001 0.000 0.260 147 E C 0.213 176.666 176.600 -0.244 0.000 1.101 147 E CA -0.348 55.959 56.400 -0.156 0.000 0.907 147 E CB 0.860 30.502 29.700 -0.096 0.000 1.014 147 E HN 0.473 nan 8.360 nan 0.000 0.427 148 D N 1.210 121.449 120.400 -0.269 0.000 2.133 148 D HA -0.202 4.438 4.640 -0.001 0.000 0.195 148 D C 1.440 177.494 176.300 -0.409 0.000 0.997 148 D CA 1.089 54.819 54.000 -0.450 0.000 0.840 148 D CB 0.210 40.441 40.800 -0.949 0.000 0.947 148 D HN 0.486 nan 8.370 nan 0.000 0.452 149 E N 1.099 121.160 120.200 -0.232 0.000 2.204 149 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 149 E C 1.528 178.071 176.600 -0.095 0.000 0.990 149 E CA 0.772 57.137 56.400 -0.058 0.000 0.821 149 E CB 0.105 29.821 29.700 0.026 0.000 0.750 149 E HN 0.453 nan 8.360 nan 0.000 0.477 150 E N -0.354 119.744 120.200 -0.170 0.000 2.208 150 E HA -0.064 4.286 4.350 -0.001 0.000 0.193 150 E C 2.093 178.528 176.600 -0.275 0.000 0.988 150 E CA 0.706 57.013 56.400 -0.156 0.000 0.828 150 E CB 0.145 29.764 29.700 -0.137 0.000 0.763 150 E HN 0.362 nan 8.360 nan 0.000 0.478 151 I N -0.540 119.673 120.570 -0.595 0.000 2.927 151 I HA 0.031 4.200 4.170 -0.001 0.000 0.268 151 I C 0.250 175.793 176.117 -0.957 0.000 1.153 151 I CA 0.265 60.876 61.300 -1.148 0.000 1.459 151 I CB 0.364 37.164 38.000 -1.999 0.000 1.149 151 I HN -0.108 nan 8.210 nan 0.000 0.443 152 F N 0.458 120.280 119.950 -0.213 0.000 2.579 152 F HA 0.532 5.059 4.527 -0.001 0.000 0.324 152 F C -0.085 175.793 175.800 0.130 0.000 1.058 152 F CA -1.005 56.980 58.000 -0.024 0.000 0.944 152 F CB 1.084 40.128 39.000 0.074 0.000 1.245 152 F HN -0.221 nan 8.300 nan 0.000 0.477 153 E N 0.080 120.537 120.200 0.429 0.000 2.320 153 E HA 0.594 4.943 4.350 -0.001 0.000 0.264 153 E C -1.737 175.108 176.600 0.408 0.000 0.923 153 E CA -0.910 55.692 56.400 0.336 0.000 0.796 153 E CB 2.785 32.623 29.700 0.230 0.000 1.262 153 E HN 0.559 nan 8.360 nan 0.000 0.428 154 Y N -1.209 119.190 120.300 0.166 0.000 2.625 154 Y HA 0.714 5.264 4.550 -0.000 0.000 0.338 154 Y C -1.308 174.610 175.900 0.031 0.000 1.123 154 Y CA -1.283 56.857 58.100 0.066 0.000 1.046 154 Y CB 1.425 39.853 38.460 -0.054 0.000 1.299 154 Y HN 0.596 nan 8.280 nan 0.000 0.464 155 R N 0.492 121.064 120.500 0.120 0.000 2.663 155 R HA 0.507 4.847 4.340 -0.001 0.000 0.267 155 R C -1.873 174.492 176.300 0.108 0.000 1.038 155 R CA -0.946 55.168 56.100 0.023 0.000 0.886 155 R CB 2.066 32.346 30.300 -0.035 0.000 1.249 155 R HN 0.805 nan 8.270 nan 0.000 0.463 156 E N 2.073 122.323 120.200 0.084 0.000 2.283 156 E HA 0.314 4.663 4.350 -0.001 0.000 0.278 156 E C -0.396 176.224 176.600 0.034 0.000 1.027 156 E CA -0.594 55.843 56.400 0.062 0.000 0.843 156 E CB 1.570 31.312 29.700 0.069 0.000 1.062 156 E HN 0.325 nan 8.360 nan 0.000 0.401 157 I N 2.798 123.382 120.570 0.022 0.000 2.359 157 I HA 0.066 4.236 4.170 -0.001 0.000 0.294 157 I C 0.435 176.597 176.117 0.076 0.000 0.987 157 I CA -0.423 60.901 61.300 0.039 0.000 1.225 157 I CB 1.306 39.318 38.000 0.019 0.000 1.366 157 I HN 0.480 nan 8.210 nan 0.000 0.466 158 D N 4.093 124.538 120.400 0.075 0.000 2.144 158 D HA -0.026 4.614 4.640 -0.001 0.000 0.207 158 D C 1.811 178.167 176.300 0.093 0.000 0.970 158 D CA 1.013 55.059 54.000 0.076 0.000 0.853 158 D CB -0.016 40.815 40.800 0.052 0.000 1.007 158 D HN 0.711 nan 8.370 nan 0.000 0.469 159 G N -0.507 108.344 108.800 0.085 0.000 3.518 159 G HA2 0.089 4.048 3.960 -0.001 0.000 0.273 159 G HA3 0.089 4.048 3.960 -0.001 0.000 0.273 159 G C -0.362 174.573 174.900 0.057 0.000 1.199 159 G CA -0.538 44.600 45.100 0.063 0.000 0.899 159 G HN 0.026 nan 8.290 nan 0.000 0.533 160 F N 3.489 123.398 119.950 -0.068 0.000 2.504 160 F HA 0.436 4.962 4.527 -0.001 0.000 0.369 160 F C 0.785 176.418 175.800 -0.279 0.000 1.082 160 F CA -0.047 57.849 58.000 -0.174 0.000 1.216 160 F CB 0.980 39.838 39.000 -0.236 0.000 1.108 160 F HN 0.061 nan 8.300 nan 0.000 0.554 161 T N 3.707 117.781 114.554 -0.800 0.000 2.909 161 T HA 0.654 5.003 4.350 -0.001 0.000 0.299 161 T C -1.320 172.969 174.700 -0.685 0.000 1.073 161 T CA -0.762 61.008 62.100 -0.550 0.000 0.999 161 T CB 1.834 70.554 68.868 -0.247 0.000 1.098 161 T HN 0.550 nan 8.240 nan 0.000 0.477 162 F N 1.120 120.770 119.950 -0.501 0.000 2.651 162 F HA 0.476 5.002 4.527 -0.001 0.000 0.329 162 F C -1.359 174.338 175.800 -0.173 0.000 1.186 162 F CA -0.521 57.267 58.000 -0.352 0.000 1.046 162 F CB 1.663 40.495 39.000 -0.279 0.000 1.296 162 F HN 0.793 nan 8.300 nan 0.000 0.497 163 E N 5.979 125.658 120.200 -0.867 0.000 2.129 163 E HA 0.668 5.017 4.350 -0.001 0.000 0.268 163 E C -3.019 172.941 176.600 -1.065 0.000 0.900 163 E CA -1.633 54.337 56.400 -0.716 0.000 0.755 163 E CB 1.203 30.681 29.700 -0.370 0.000 1.117 163 E HN 0.629 nan 8.360 nan 0.000 0.410 164 P HA 0.246 nan 4.420 nan 0.000 0.274 164 P C 0.094 177.209 177.300 -0.308 0.000 1.256 164 P CA -0.604 62.115 63.100 -0.635 0.000 0.795 164 P CB 0.696 32.228 31.700 -0.279 0.000 1.038 165 V N 1.090 120.906 119.914 -0.163 0.000 2.599 165 V HA -0.040 4.080 4.120 -0.001 0.000 0.300 165 V C 1.238 177.281 176.094 -0.086 0.000 1.034 165 V CA 0.125 62.362 62.300 -0.104 0.000 1.115 165 V CB -0.502 31.288 31.823 -0.055 0.000 0.934 165 V HN 0.552 nan 8.190 nan 0.000 0.485 166 K N 5.560 125.910 120.400 -0.083 0.000 2.383 166 K HA 0.179 4.498 4.320 -0.001 0.000 0.286 166 K C -0.086 176.478 176.600 -0.061 0.000 1.051 166 K CA -0.117 56.130 56.287 -0.067 0.000 0.974 166 K CB 0.290 32.754 32.500 -0.060 0.000 0.968 166 K HN 0.613 nan 8.250 nan 0.000 0.475 167 K N 2.968 123.331 120.400 -0.062 0.000 2.118 167 K HA 0.240 4.559 4.320 -0.001 0.000 0.254 167 K C -0.544 176.020 176.600 -0.061 0.000 0.961 167 K CA -1.026 55.215 56.287 -0.076 0.000 0.876 167 K CB 1.148 33.590 32.500 -0.096 0.000 1.077 167 K HN 0.496 nan 8.250 nan 0.000 0.440 168 N N 0.091 118.755 118.700 -0.060 0.000 2.336 168 N HA 0.249 4.989 4.740 -0.001 0.000 0.290 168 N C -0.243 175.285 175.510 0.031 0.000 1.058 168 N CA -0.387 52.656 53.050 -0.012 0.000 0.865 168 N CB 1.951 40.443 38.487 0.009 0.000 1.581 168 N HN 0.671 nan 8.380 nan 0.000 0.480 169 G N 0.720 109.561 108.800 0.069 0.000 3.088 169 G HA2 0.318 4.278 3.960 -0.001 0.000 0.217 169 G HA3 0.318 4.278 3.960 -0.001 0.000 0.217 169 G C 0.368 175.376 174.900 0.179 0.000 1.159 169 G CA 0.252 45.455 45.100 0.172 0.000 0.760 169 G HN 0.730 nan 8.290 nan 0.000 0.550 170 A N 0.572 123.454 122.820 0.103 0.000 2.425 170 A HA 0.635 4.954 4.320 -0.001 0.000 0.249 170 A C 0.125 177.706 177.584 -0.004 0.000 1.084 170 A CA 0.097 52.148 52.037 0.023 0.000 0.781 170 A CB 0.418 19.426 19.000 0.014 0.000 1.019 170 A HN 0.316 nan 8.150 nan 0.000 0.490 171 K N 0.650 120.974 120.400 -0.126 0.000 2.435 171 K HA 0.701 5.020 4.320 -0.001 0.000 0.251 171 K C -1.464 175.097 176.600 -0.065 0.000 0.954 171 K CA -0.723 55.447 56.287 -0.195 0.000 0.820 171 K CB 2.556 34.779 32.500 -0.462 0.000 1.292 171 K HN 0.406 nan 8.250 nan 0.000 0.436 172 V N 1.036 120.976 119.914 0.044 0.000 2.925 172 V HA 0.426 4.546 4.120 -0.001 0.000 0.311 172 V C -0.532 175.669 176.094 0.178 0.000 1.104 172 V CA -1.227 61.144 62.300 0.118 0.000 0.954 172 V CB 1.953 33.811 31.823 0.058 0.000 1.022 172 V HN 0.659 nan 8.190 nan 0.000 0.427 173 R N 0.875 121.461 120.500 0.143 0.000 2.401 173 R HA 0.274 4.613 4.340 -0.001 0.000 0.299 173 R C 0.066 176.367 176.300 0.002 0.000 1.064 173 R CA -0.218 55.880 56.100 -0.004 0.000 1.000 173 R CB 0.613 30.856 30.300 -0.095 0.000 0.973 173 R HN 0.842 nan 8.270 nan 0.000 0.438 174 C N 3.075 122.372 119.300 -0.006 0.000 2.642 174 C HA -0.032 4.428 4.460 -0.001 0.000 0.420 174 C C 1.835 176.822 174.990 -0.005 0.000 1.349 174 C CA -0.167 58.855 59.018 0.007 0.000 1.821 174 C CB -0.192 27.556 27.740 0.014 0.000 2.637 174 C HN 0.886 nan 8.230 nan 0.000 0.605 175 D N 2.433 122.837 120.400 0.006 0.000 2.263 175 D HA -0.095 4.545 4.640 -0.001 0.000 0.208 175 D C 1.536 177.835 176.300 -0.002 0.000 0.971 175 D CA 1.456 55.457 54.000 0.002 0.000 0.867 175 D CB 0.392 41.198 40.800 0.009 0.000 0.929 175 D HN 0.517 nan 8.370 nan 0.000 0.492 176 V N -0.352 119.564 119.914 0.004 0.000 2.490 176 V HA -0.079 4.041 4.120 -0.001 0.000 0.238 176 V C 2.568 178.660 176.094 -0.004 0.000 1.056 176 V CA 1.255 63.556 62.300 0.002 0.000 1.075 176 V CB -0.076 31.754 31.823 0.011 0.000 0.746 176 V HN 0.565 nan 8.190 nan 0.000 0.479 177 C N 0.326 119.625 119.300 -0.002 0.000 2.594 177 C HA 0.535 4.994 4.460 -0.001 0.000 0.265 177 C C 2.147 177.118 174.990 -0.033 0.000 1.351 177 C CA -0.006 59.006 59.018 -0.010 0.000 1.744 177 C CB -0.452 27.290 27.740 0.003 0.000 1.890 177 C HN 0.965 nan 8.230 nan 0.000 0.551 178 G N 0.653 109.426 108.800 -0.046 0.000 2.212 178 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.266 178 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.266 178 G C -0.198 174.614 174.900 -0.148 0.000 0.978 178 G CA 0.509 45.554 45.100 -0.092 0.000 0.632 178 G HN 0.762 nan 8.290 nan 0.000 0.537 179 E N 0.053 120.196 120.200 -0.096 0.000 2.338 179 E HA 0.361 4.710 4.350 -0.001 0.000 0.272 179 E C -0.197 176.360 176.600 -0.072 0.000 1.029 179 E CA -0.751 55.590 56.400 -0.098 0.000 0.872 179 E CB 0.474 30.162 29.700 -0.020 0.000 1.015 179 E HN 0.290 nan 8.360 nan 0.000 0.417 180 Y N 1.605 121.875 120.300 -0.049 0.000 2.721 180 Y HA -0.015 4.535 4.550 -0.001 0.000 0.329 180 Y C 0.575 176.410 175.900 -0.109 0.000 1.211 180 Y CA 0.393 58.437 58.100 -0.094 0.000 1.512 180 Y CB 0.405 38.784 38.460 -0.136 0.000 1.249 180 Y HN 0.265 nan 8.280 nan 0.000 0.549 181 T N 4.254 118.856 114.554 0.080 0.000 2.841 181 T HA 0.274 4.624 4.350 -0.001 0.000 0.285 181 T C -1.030 173.663 174.700 -0.012 0.000 0.991 181 T CA -0.836 61.287 62.100 0.038 0.000 0.966 181 T CB 0.250 69.158 68.868 0.068 0.000 0.962 181 T HN 0.199 nan 8.240 nan 0.000 0.438 182 Y N 2.439 122.768 120.300 0.047 0.000 2.721 182 Y HA -0.033 4.517 4.550 -0.000 0.000 0.329 182 Y C 1.994 177.903 175.900 0.015 0.000 1.211 182 Y CA 0.140 58.251 58.100 0.018 0.000 1.512 182 Y CB 0.203 38.669 38.460 0.009 0.000 1.249 182 Y HN 0.769 nan 8.280 nan 0.000 0.549 183 E N 2.732 123.013 120.200 0.135 0.000 2.147 183 E HA -0.325 4.024 4.350 -0.001 0.000 0.199 183 E C 2.132 178.773 176.600 0.069 0.000 1.005 183 E CA 1.370 57.816 56.400 0.076 0.000 0.810 183 E CB -0.077 29.653 29.700 0.050 0.000 0.736 183 E HN 0.876 nan 8.360 nan 0.000 0.460 184 A N 1.497 124.368 122.820 0.086 0.000 2.032 184 A HA -0.216 4.104 4.320 -0.001 0.000 0.221 184 A C 1.427 179.035 177.584 0.040 0.000 1.165 184 A CA 1.787 53.851 52.037 0.044 0.000 0.645 184 A CB -0.124 18.889 19.000 0.022 0.000 0.807 184 A HN 0.158 nan 8.150 nan 0.000 0.453 185 D N -0.810 119.633 120.400 0.071 0.000 2.398 185 D HA 0.348 4.988 4.640 -0.001 0.000 0.210 185 D C 0.601 176.929 176.300 0.047 0.000 1.094 185 D CA 0.604 54.643 54.000 0.064 0.000 0.839 185 D CB 0.066 40.924 40.800 0.096 0.000 0.963 185 D HN 0.412 nan 8.370 nan 0.000 0.506 186 A N 1.211 124.051 122.820 0.033 0.000 2.388 186 A HA 0.314 4.634 4.320 -0.001 0.000 0.257 186 A C 0.584 178.130 177.584 -0.064 0.000 1.095 186 A CA -0.161 51.878 52.037 0.003 0.000 0.791 186 A CB 0.993 20.002 19.000 0.015 0.000 1.029 186 A HN -0.213 nan 8.150 nan 0.000 0.489 187 K N 1.186 121.509 120.400 -0.129 0.000 2.123 187 K HA 0.542 4.862 4.320 -0.001 0.000 0.248 187 K C -0.904 175.584 176.600 -0.187 0.000 0.969 187 K CA -0.359 55.748 56.287 -0.301 0.000 0.882 187 K CB 1.538 33.606 32.500 -0.721 0.000 1.080 187 K HN 0.630 nan 8.250 nan 0.000 0.441 188 L N 2.631 123.742 121.223 -0.187 0.000 2.282 188 L HA 0.368 4.708 4.340 -0.001 0.000 0.288 188 L C -0.575 176.305 176.870 0.016 0.000 1.033 188 L CA -1.024 53.779 54.840 -0.061 0.000 0.807 188 L CB 0.937 42.970 42.059 -0.043 0.000 1.209 188 L HN 0.231 nan 8.230 nan 0.000 0.423 189 L N 4.611 125.882 121.223 0.081 0.000 2.388 189 L HA 0.391 4.731 4.340 -0.001 0.000 0.267 189 L C -0.145 176.762 176.870 0.062 0.000 0.995 189 L CA -0.063 54.859 54.840 0.137 0.000 0.864 189 L CB 0.445 42.608 42.059 0.172 0.000 1.216 189 L HN 0.652 nan 8.230 nan 0.000 0.430 190 N N 3.945 122.674 118.700 0.048 0.000 2.714 190 N HA -0.188 4.552 4.740 -0.001 0.000 0.253 190 N C 0.954 176.476 175.510 0.019 0.000 1.024 190 N CA 0.771 53.837 53.050 0.026 0.000 0.726 190 N CB -1.057 37.441 38.487 0.018 0.000 0.908 190 N HN 1.201 nan 8.380 nan 0.000 0.542 191 G N -1.055 107.755 108.800 0.017 0.000 2.168 191 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.263 191 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.263 191 G C -0.070 174.836 174.900 0.010 0.000 0.977 191 G CA 0.930 46.036 45.100 0.010 0.000 0.659 191 G HN 0.516 nan 8.290 nan 0.000 0.533 192 K N 1.090 121.500 120.400 0.015 0.000 2.221 192 K HA 0.509 4.828 4.320 -0.001 0.000 0.258 192 K C -2.664 173.946 176.600 0.016 0.000 0.944 192 K CA -2.091 54.204 56.287 0.015 0.000 0.823 192 K CB 2.749 35.258 32.500 0.016 0.000 1.113 192 K HN 0.010 nan 8.250 nan 0.000 0.431 193 P HA 0.125 nan 4.420 nan 0.000 0.282 193 P C -0.787 176.526 177.300 0.021 0.000 1.262 193 P CA -0.306 62.800 63.100 0.011 0.000 0.773 193 P CB 0.926 32.635 31.700 0.015 0.000 0.879 194 V N 4.119 124.047 119.914 0.023 0.000 2.709 194 V HA 0.215 4.334 4.120 -0.001 0.000 0.308 194 V C 0.740 176.860 176.094 0.044 0.000 1.062 194 V CA -0.698 61.630 62.300 0.048 0.000 0.901 194 V CB 1.937 33.817 31.823 0.096 0.000 1.003 194 V HN 0.860 nan 8.190 nan 0.000 0.425 195 C N 3.376 122.713 119.300 0.060 0.000 2.656 195 C HA 0.345 4.804 4.460 -0.001 0.000 0.391 195 C C 1.817 176.874 174.990 0.112 0.000 1.300 195 C CA -0.396 58.668 59.018 0.076 0.000 2.302 195 C CB -0.239 27.549 27.740 0.080 0.000 2.655 195 C HN 1.012 nan 8.230 nan 0.000 0.656 196 K N 1.932 122.418 120.400 0.143 0.000 2.020 196 K HA -0.102 4.217 4.320 -0.001 0.000 0.212 196 K C -0.586 176.214 176.600 0.332 0.000 1.050 196 K CA 2.315 58.762 56.287 0.267 0.000 0.929 196 K CB -1.312 31.387 32.500 0.331 0.000 0.714 196 K HN 0.589 nan 8.250 nan 0.000 0.443 197 P HA -0.175 nan 4.420 nan 0.000 0.216 197 P C 0.484 177.874 177.300 0.149 0.000 1.153 197 P CA 1.408 64.617 63.100 0.182 0.000 0.858 197 P CB 0.034 31.806 31.700 0.120 0.000 0.789 198 D N -2.580 117.891 120.400 0.119 0.000 2.234 198 D HA -0.123 4.517 4.640 -0.001 0.000 0.205 198 D C 1.821 178.157 176.300 0.059 0.000 0.962 198 D CA 0.806 54.851 54.000 0.075 0.000 0.855 198 D CB -0.546 40.288 40.800 0.057 0.000 0.951 198 D HN 0.225 nan 8.370 nan 0.000 0.500 199 Y N 0.387 120.651 120.300 -0.059 0.000 2.130 199 Y HA -0.237 4.312 4.550 -0.001 0.000 0.287 199 Y C 1.874 177.650 175.900 -0.207 0.000 1.124 199 Y CA 1.535 59.518 58.100 -0.195 0.000 1.118 199 Y CB -0.432 37.803 38.460 -0.375 0.000 0.994 199 Y HN -0.127 nan 8.280 nan 0.000 0.497 200 Y N 0.210 120.595 120.300 0.141 0.000 2.373 200 Y HA 0.133 4.683 4.550 -0.000 0.000 0.293 200 Y C 1.666 177.556 175.900 -0.016 0.000 1.129 200 Y CA 0.493 58.624 58.100 0.051 0.000 1.226 200 Y CB -0.791 37.750 38.460 0.135 0.000 1.000 200 Y HN 0.094 nan 8.280 nan 0.000 0.549 201 G N 0.000 108.873 108.800 0.121 0.000 5.446 201 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 201 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 201 G CA 0.000 45.136 45.100 0.059 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925