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 1u1n_1_A DATA FIRST_RESID 8 DATA SEQUENCE KEPEQLRKLF IGGLSFETTD ESLRSHFEQW GTLTDCVVMR DPNTKRSRGF DATA SEQUENCE GFVTYATVEE VDAAMNARPH KVDGRVVEPK RAVSREDSQR PGAHLTVKKI DATA SEQUENCE FVGGIKEDTE EHHLRDYFEQ YGKIEVIEIM TDRGSGKKRG FAFVTFDDHD DATA SEQUENCE SVDKIVIQKY HTVNGHNCEV RKALSKQEMA SAS 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.619 176.600 0.031 0.000 0.988 8 K CA 0.000 56.305 56.287 0.030 0.000 0.838 8 K CB 0.000 32.515 32.500 0.025 0.000 1.064 9 E N 3.340 123.562 120.200 0.037 0.000 2.349 9 E HA 0.296 4.646 4.350 0.000 0.000 0.265 9 E C -2.274 174.348 176.600 0.037 0.000 1.064 9 E CA -1.903 54.520 56.400 0.038 0.000 0.886 9 E CB 0.513 30.240 29.700 0.045 0.000 1.036 9 E HN 0.292 nan 8.360 nan 0.000 0.413 10 P HA -0.132 nan 4.420 nan 0.000 0.265 10 P C 0.442 177.762 177.300 0.033 0.000 1.187 10 P CA 0.274 63.392 63.100 0.029 0.000 0.766 10 P CB 0.567 32.282 31.700 0.025 0.000 0.820 11 E N 2.694 122.909 120.200 0.024 0.000 2.130 11 E HA -0.324 4.026 4.350 0.000 0.000 0.196 11 E C 1.497 178.114 176.600 0.028 0.000 0.998 11 E CA 1.674 58.088 56.400 0.023 0.000 0.806 11 E CB 0.049 29.752 29.700 0.004 0.000 0.738 11 E HN 0.364 nan 8.360 nan 0.000 0.459 12 Q N 0.501 120.315 119.800 0.023 0.000 2.084 12 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 12 Q C 2.224 178.260 176.000 0.059 0.000 0.978 12 Q CA 1.367 57.190 55.803 0.033 0.000 0.844 12 Q CB -0.234 28.519 28.738 0.024 0.000 0.898 12 Q HN 0.377 nan 8.270 nan 0.000 0.426 13 L N -0.397 120.861 121.223 0.058 0.000 2.478 13 L HA 0.036 4.376 4.340 0.000 0.000 0.223 13 L C 1.690 178.612 176.870 0.087 0.000 1.140 13 L CA 0.520 55.403 54.840 0.071 0.000 0.842 13 L CB -0.075 42.022 42.059 0.062 0.000 0.953 13 L HN 0.104 nan 8.230 nan 0.000 0.452 14 R N -0.081 120.473 120.500 0.090 0.000 2.334 14 R HA 0.097 4.437 4.340 0.000 0.000 0.216 14 R C 0.473 176.860 176.300 0.145 0.000 0.905 14 R CA -0.028 56.145 56.100 0.121 0.000 1.064 14 R CB 0.359 30.724 30.300 0.108 0.000 1.046 14 R HN 0.105 nan 8.270 nan 0.000 0.508 15 K N 1.205 121.679 120.400 0.123 0.000 2.207 15 K HA 0.397 4.717 4.320 0.000 0.000 0.255 15 K C -1.100 175.603 176.600 0.170 0.000 0.941 15 K CA -0.458 55.910 56.287 0.135 0.000 0.825 15 K CB 1.139 33.711 32.500 0.120 0.000 1.119 15 K HN -0.089 nan 8.250 nan 0.000 0.430 16 L N 4.505 125.815 121.223 0.145 0.000 2.365 16 L HA 0.462 4.802 4.340 0.000 0.000 0.273 16 L C -0.599 176.315 176.870 0.074 0.000 1.000 16 L CA -1.144 53.755 54.840 0.098 0.000 0.819 16 L CB 1.416 43.455 42.059 -0.034 0.000 1.284 16 L HN 0.641 nan 8.230 nan 0.000 0.418 17 F N 4.827 124.720 119.950 -0.096 0.000 2.410 17 F HA 0.469 4.996 4.527 0.000 0.000 0.348 17 F C -0.354 175.239 175.800 -0.346 0.000 1.106 17 F CA -0.455 57.296 58.000 -0.415 0.000 1.163 17 F CB 0.638 39.446 39.000 -0.320 0.000 1.129 17 F HN 0.139 nan 8.300 nan 0.000 0.516 18 I N 6.604 126.541 120.570 -1.055 0.000 2.390 18 I HA 0.327 4.497 4.170 0.000 0.000 0.283 18 I C 0.496 176.093 176.117 -0.866 0.000 1.016 18 I CA -0.405 60.474 61.300 -0.700 0.000 1.151 18 I CB 0.403 38.101 38.000 -0.504 0.000 1.293 18 I HN 0.735 nan 8.210 nan 0.000 0.458 19 G N 2.849 111.326 108.800 -0.538 0.000 2.462 19 G HA2 0.526 4.486 3.960 0.000 0.000 0.319 19 G HA3 0.526 4.486 3.960 0.000 0.000 0.319 19 G C 0.679 175.528 174.900 -0.085 0.000 1.171 19 G CA -0.150 44.793 45.100 -0.261 0.000 0.920 19 G HN 0.990 nan 8.290 nan 0.000 0.499 20 G N -1.133 107.655 108.800 -0.021 0.000 2.176 20 G HA2 -0.171 3.789 3.960 0.000 0.000 0.252 20 G HA3 -0.171 3.789 3.960 0.000 0.000 0.252 20 G C 0.289 175.164 174.900 -0.041 0.000 1.024 20 G CA 0.167 45.261 45.100 -0.010 0.000 0.755 20 G HN 0.683 nan 8.290 nan 0.000 0.507 21 L N 1.138 122.324 121.223 -0.061 0.000 2.485 21 L HA 0.451 4.791 4.340 0.000 0.000 0.275 21 L C 1.441 178.250 176.870 -0.102 0.000 1.207 21 L CA 0.917 55.704 54.840 -0.087 0.000 0.855 21 L CB 1.061 43.059 42.059 -0.100 0.000 1.114 21 L HN 0.399 nan 8.230 nan 0.000 0.485 22 S N 2.511 118.106 115.700 -0.176 0.000 2.573 22 S HA 0.017 4.487 4.470 0.000 0.000 0.277 22 S C 1.475 175.907 174.600 -0.280 0.000 1.346 22 S CA -0.209 57.786 58.200 -0.342 0.000 1.034 22 S CB 0.190 63.105 63.200 -0.475 0.000 0.879 22 S HN 0.397 nan 8.310 nan 0.000 0.528 23 F N 2.362 122.305 119.950 -0.012 0.000 2.236 23 F HA -0.021 4.506 4.527 0.000 0.000 0.302 23 F C 1.772 177.561 175.800 -0.018 0.000 1.073 23 F CA 1.374 59.366 58.000 -0.013 0.000 1.336 23 F CB -1.147 37.850 39.000 -0.006 0.000 1.040 23 F HN 0.799 nan 8.300 nan 0.000 0.507 24 E N 0.094 120.349 120.200 0.092 0.000 2.474 24 E HA 0.095 4.445 4.350 0.000 0.000 0.195 24 E C 0.139 176.746 176.600 0.013 0.000 1.039 24 E CA 0.024 56.514 56.400 0.150 0.000 0.881 24 E CB -0.496 29.317 29.700 0.189 0.000 0.970 24 E HN 0.212 nan 8.360 nan 0.000 0.486 25 T N 2.187 116.708 114.554 -0.054 0.000 2.928 25 T HA 0.139 4.489 4.350 0.000 0.000 0.305 25 T C 0.170 174.857 174.700 -0.022 0.000 1.035 25 T CA 0.556 62.628 62.100 -0.047 0.000 1.145 25 T CB 1.122 69.948 68.868 -0.070 0.000 0.963 25 T HN 0.373 nan 8.240 nan 0.000 0.545 26 T N -0.392 114.156 114.554 -0.010 0.000 2.910 26 T HA 0.389 4.739 4.350 0.000 0.000 0.287 26 T C 0.664 175.362 174.700 -0.004 0.000 1.050 26 T CA -0.974 61.122 62.100 -0.007 0.000 1.011 26 T CB 1.345 70.215 68.868 0.004 0.000 1.195 26 T HN 0.266 nan 8.240 nan 0.000 0.540 27 D N 0.487 120.882 120.400 -0.008 0.000 2.133 27 D HA -0.126 4.514 4.640 0.000 0.000 0.192 27 D C 1.868 178.178 176.300 0.017 0.000 1.001 27 D CA 1.665 55.664 54.000 -0.002 0.000 0.844 27 D CB -0.094 40.703 40.800 -0.006 0.000 0.944 27 D HN 0.752 nan 8.370 nan 0.000 0.447 28 E N 0.238 120.447 120.200 0.016 0.000 2.051 28 E HA -0.150 4.200 4.350 0.000 0.000 0.192 28 E C 2.237 178.859 176.600 0.038 0.000 0.991 28 E CA 1.526 57.941 56.400 0.024 0.000 0.799 28 E CB -0.097 29.613 29.700 0.017 0.000 0.748 28 E HN 0.316 nan 8.360 nan 0.000 0.449 29 S N 1.022 116.743 115.700 0.034 0.000 2.383 29 S HA -0.137 4.333 4.470 0.000 0.000 0.227 29 S C 2.081 176.731 174.600 0.083 0.000 1.026 29 S CA 0.625 58.851 58.200 0.043 0.000 0.981 29 S CB -0.302 62.910 63.200 0.019 0.000 0.818 29 S HN 0.121 nan 8.310 nan 0.000 0.472 30 L N 2.227 123.503 121.223 0.090 0.000 2.017 30 L HA 0.080 4.420 4.340 0.000 0.000 0.208 30 L C 2.785 179.809 176.870 0.258 0.000 1.073 30 L CA 1.923 56.872 54.840 0.181 0.000 0.745 30 L CB -0.834 41.296 42.059 0.118 0.000 0.894 30 L HN 0.371 nan 8.230 nan 0.000 0.432 31 R N -1.210 119.379 120.500 0.149 0.000 2.083 31 R HA -0.189 4.151 4.340 0.000 0.000 0.237 31 R C 2.469 178.850 176.300 0.135 0.000 1.137 31 R CA 1.714 57.892 56.100 0.130 0.000 0.951 31 R CB -0.618 29.719 30.300 0.062 0.000 0.851 31 R HN 0.457 nan 8.270 nan 0.000 0.434 32 S N -0.545 115.215 115.700 0.101 0.000 2.419 32 S HA -0.231 4.239 4.470 0.000 0.000 0.235 32 S C 1.755 176.400 174.600 0.076 0.000 1.019 32 S CA 1.803 60.044 58.200 0.069 0.000 0.982 32 S CB -0.334 62.896 63.200 0.051 0.000 0.789 32 S HN 0.665 nan 8.310 nan 0.000 0.490 33 H N -0.509 118.580 119.070 0.032 0.000 2.306 33 H HA 0.156 4.712 4.556 0.000 0.000 0.307 33 H C 1.464 176.831 175.328 0.065 0.000 1.061 33 H CA 1.912 57.944 56.048 -0.027 0.000 1.359 33 H CB -0.568 29.094 29.762 -0.167 0.000 1.407 33 H HN 0.453 nan 8.280 nan 0.000 0.517 34 F N 0.981 121.110 119.950 0.299 0.000 2.546 34 F HA 0.014 4.542 4.527 0.000 0.000 0.298 34 F C 2.277 178.312 175.800 0.392 0.000 1.120 34 F CA 0.941 59.183 58.000 0.402 0.000 1.456 34 F CB -0.144 38.994 39.000 0.229 0.000 1.088 34 F HN 0.354 nan 8.300 nan 0.000 0.572 35 E N -0.008 120.365 120.200 0.288 0.000 2.409 35 E HA -0.179 4.171 4.350 0.000 0.000 0.198 35 E C 1.785 178.436 176.600 0.084 0.000 1.024 35 E CA 0.349 56.864 56.400 0.192 0.000 0.861 35 E CB -0.046 29.704 29.700 0.083 0.000 0.788 35 E HN 0.523 nan 8.360 nan 0.000 0.521 36 Q N -0.998 118.731 119.800 -0.119 0.000 2.364 36 Q HA -0.111 4.229 4.340 0.000 0.000 0.207 36 Q C 0.694 176.297 176.000 -0.661 0.000 0.970 36 Q CA 0.640 56.095 55.803 -0.579 0.000 0.888 36 Q CB 0.213 28.208 28.738 -1.238 0.000 0.951 36 Q HN 0.460 nan 8.270 nan 0.000 0.469 37 W N 0.047 121.419 121.300 0.121 0.000 2.991 37 W HA 0.437 5.097 4.660 0.000 0.000 0.391 37 W C 0.378 176.902 176.519 0.009 0.000 1.054 37 W CA 0.383 57.754 57.345 0.043 0.000 1.856 37 W CB 1.083 30.546 29.460 0.004 0.000 1.132 37 W HN 0.059 nan 8.180 nan 0.000 0.601 38 G N 0.114 109.099 108.800 0.308 0.000 2.368 38 G HA2 0.019 3.979 3.960 0.000 0.000 0.302 38 G HA3 0.019 3.979 3.960 0.000 0.000 0.302 38 G C -1.074 174.057 174.900 0.385 0.000 1.329 38 G CA -1.002 44.278 45.100 0.301 0.000 0.935 38 G HN -0.276 nan 8.290 nan 0.000 0.590 39 T N 1.429 116.159 114.554 0.294 0.000 2.761 39 T HA 0.498 4.848 4.350 0.000 0.000 0.296 39 T C 0.631 175.433 174.700 0.171 0.000 0.934 39 T CA 0.063 62.276 62.100 0.188 0.000 1.091 39 T CB 0.436 69.376 68.868 0.121 0.000 0.896 39 T HN 0.471 nan 8.240 nan 0.000 0.515 40 L N 3.793 125.044 121.223 0.045 0.000 2.292 40 L HA 0.317 4.658 4.340 0.000 0.000 0.284 40 L C 1.751 178.601 176.870 -0.033 0.000 1.065 40 L CA -0.557 54.227 54.840 -0.094 0.000 0.806 40 L CB 1.075 43.049 42.059 -0.142 0.000 1.175 40 L HN 0.803 nan 8.230 nan 0.000 0.431 41 T N -3.002 111.530 114.554 -0.036 0.000 3.040 41 T HA 0.155 4.505 4.350 0.000 0.000 0.250 41 T C 0.076 174.762 174.700 -0.024 0.000 1.058 41 T CA -0.132 61.962 62.100 -0.010 0.000 0.988 41 T CB 0.169 69.043 68.868 0.011 0.000 0.993 41 T HN 0.528 nan 8.240 nan 0.000 0.519 42 D N -0.691 119.679 120.400 -0.049 0.000 2.769 42 D HA 0.446 5.086 4.640 0.000 0.000 0.219 42 D C -2.000 174.264 176.300 -0.061 0.000 1.245 42 D CA -0.580 53.394 54.000 -0.042 0.000 0.801 42 D CB 1.832 42.611 40.800 -0.034 0.000 1.598 42 D HN 0.172 nan 8.370 nan 0.000 0.485 43 C N 3.879 123.157 119.300 -0.037 0.000 2.832 43 C HA 0.787 5.248 4.460 0.000 0.000 0.383 43 C C -1.875 173.107 174.990 -0.014 0.000 1.046 43 C CA -0.295 58.701 59.018 -0.036 0.000 1.242 43 C CB 0.016 27.738 27.740 -0.031 0.000 1.693 43 C HN 0.516 nan 8.230 nan 0.000 0.497 44 V N 6.782 126.694 119.914 -0.003 0.000 3.000 44 V HA 0.711 4.831 4.120 0.000 0.000 0.300 44 V C -1.267 174.801 176.094 -0.044 0.000 1.251 44 V CA -0.302 61.993 62.300 -0.010 0.000 0.972 44 V CB 2.519 34.346 31.823 0.007 0.000 1.065 44 V HN 0.776 nan 8.190 nan 0.000 0.431 45 V N 7.064 126.928 119.914 -0.083 0.000 2.394 45 V HA 0.476 4.596 4.120 0.000 0.000 0.282 45 V C 0.259 176.226 176.094 -0.211 0.000 1.031 45 V CA -0.478 61.724 62.300 -0.163 0.000 0.881 45 V CB 1.458 33.208 31.823 -0.122 0.000 0.982 45 V HN 0.888 nan 8.190 nan 0.000 0.451 46 M N 6.339 125.690 119.600 -0.414 0.000 2.217 46 M HA 0.477 4.957 4.480 0.000 0.000 0.354 46 M C 0.124 176.217 176.300 -0.345 0.000 1.225 46 M CA 0.374 55.403 55.300 -0.452 0.000 1.137 46 M CB 0.482 32.500 32.600 -0.970 0.000 1.576 46 M HN 0.757 nan 8.290 nan 0.000 0.461 47 R N 0.519 120.917 120.500 -0.171 0.000 2.799 47 R HA 0.631 4.971 4.340 0.000 0.000 0.270 47 R C -1.328 174.952 176.300 -0.033 0.000 1.010 47 R CA -1.128 54.918 56.100 -0.090 0.000 0.916 47 R CB 0.787 31.049 30.300 -0.062 0.000 1.228 47 R HN 0.492 nan 8.270 nan 0.000 0.469 48 D N 1.357 121.754 120.400 -0.004 0.000 2.458 48 D HA 0.108 4.748 4.640 0.000 0.000 0.243 48 D C -1.578 174.727 176.300 0.009 0.000 1.146 48 D CA -1.598 52.412 54.000 0.016 0.000 0.877 48 D CB 1.285 42.099 40.800 0.023 0.000 1.176 48 D HN 0.238 nan 8.370 nan 0.000 0.461 49 P HA -0.165 nan 4.420 nan 0.000 0.215 49 P C 0.361 177.665 177.300 0.008 0.000 1.163 49 P CA 1.457 64.563 63.100 0.010 0.000 0.894 49 P CB 0.162 31.872 31.700 0.016 0.000 0.791 50 N N -1.492 117.214 118.700 0.010 0.000 2.081 50 N HA -0.109 4.631 4.740 0.000 0.000 0.191 50 N C 1.754 177.267 175.510 0.005 0.000 1.053 50 N CA 2.042 55.096 53.050 0.007 0.000 0.846 50 N CB -1.572 36.921 38.487 0.009 0.000 1.032 50 N HN 0.199 nan 8.380 nan 0.000 0.431 51 T N -1.400 113.157 114.554 0.006 0.000 2.977 51 T HA -0.026 4.324 4.350 0.000 0.000 0.271 51 T C 0.658 175.359 174.700 0.001 0.000 1.105 51 T CA 0.780 62.882 62.100 0.003 0.000 1.116 51 T CB -0.150 68.721 68.868 0.005 0.000 0.878 51 T HN 0.061 nan 8.240 nan 0.000 0.509 52 K N -0.714 119.686 120.400 0.001 0.000 3.529 52 K HA -0.128 4.192 4.320 0.000 0.000 0.313 52 K C 0.094 176.691 176.600 -0.004 0.000 1.316 52 K CA 0.733 57.017 56.287 -0.004 0.000 0.988 52 K CB -1.428 31.070 32.500 -0.003 0.000 1.252 52 K HN 0.472 nan 8.250 nan 0.000 0.438 53 R N 1.489 121.990 120.500 0.001 0.000 2.590 53 R HA 0.093 4.433 4.340 0.000 0.000 0.274 53 R C 0.674 176.975 176.300 0.002 0.000 1.061 53 R CA 0.154 56.258 56.100 0.007 0.000 1.081 53 R CB 0.793 31.101 30.300 0.012 0.000 0.984 53 R HN 0.199 nan 8.270 nan 0.000 0.448 54 S N 1.903 117.608 115.700 0.007 0.000 2.549 54 S HA 0.007 4.477 4.470 0.000 0.000 0.286 54 S C 1.095 175.692 174.600 -0.005 0.000 1.314 54 S CA -0.052 58.135 58.200 -0.021 0.000 1.062 54 S CB 0.434 63.634 63.200 -0.001 0.000 0.865 54 S HN 0.486 nan 8.310 nan 0.000 0.498 55 R N 3.110 123.575 120.500 -0.058 0.000 2.313 55 R HA 0.159 4.499 4.340 0.000 0.000 0.199 55 R C 1.570 177.964 176.300 0.157 0.000 0.958 55 R CA 0.548 56.683 56.100 0.058 0.000 1.047 55 R CB -0.221 30.136 30.300 0.095 0.000 0.955 55 R HN 0.998 nan 8.270 nan 0.000 0.481 56 G N 1.295 110.124 108.800 0.048 0.000 2.132 56 G HA2 -0.282 3.678 3.960 0.000 0.000 0.234 56 G HA3 -0.282 3.678 3.960 0.000 0.000 0.234 56 G C -0.109 174.858 174.900 0.113 0.000 0.989 56 G CA 0.387 45.537 45.100 0.084 0.000 0.676 56 G HN 0.423 nan 8.290 nan 0.000 0.522 57 F N -2.361 117.493 119.950 -0.160 0.000 2.713 57 F HA 0.830 5.357 4.527 0.000 0.000 0.311 57 F C 0.153 175.730 175.800 -0.373 0.000 1.141 57 F CA -0.543 57.233 58.000 -0.374 0.000 0.939 57 F CB 0.910 39.642 39.000 -0.447 0.000 1.325 57 F HN 0.834 nan 8.300 nan 0.000 0.453 58 G N 0.166 108.651 108.800 -0.526 0.000 2.619 58 G HA2 0.657 4.617 3.960 0.000 0.000 0.305 58 G HA3 0.657 4.617 3.960 0.000 0.000 0.305 58 G C -2.582 171.935 174.900 -0.638 0.000 1.330 58 G CA -0.976 43.853 45.100 -0.452 0.000 0.789 58 G HN 0.634 nan 8.290 nan 0.000 0.487 59 F N -0.377 119.473 119.950 -0.166 0.000 2.576 59 F HA 0.652 5.179 4.527 0.000 0.000 0.313 59 F C 0.127 175.808 175.800 -0.198 0.000 1.078 59 F CA -0.879 57.035 58.000 -0.144 0.000 0.921 59 F CB 2.697 41.676 39.000 -0.036 0.000 1.232 59 F HN 0.433 nan 8.300 nan 0.000 0.459 60 V N -0.843 119.017 119.914 -0.091 0.000 2.588 60 V HA 0.848 4.968 4.120 0.000 0.000 0.304 60 V C -0.789 175.190 176.094 -0.191 0.000 1.042 60 V CA -0.446 61.711 62.300 -0.239 0.000 0.877 60 V CB 1.361 32.873 31.823 -0.518 0.000 0.996 60 V HN 0.743 nan 8.190 nan 0.000 0.425 61 T N 4.809 119.240 114.554 -0.205 0.000 2.812 61 T HA 0.678 5.028 4.350 0.000 0.000 0.282 61 T C -0.973 173.622 174.700 -0.175 0.000 0.990 61 T CA -0.123 61.914 62.100 -0.105 0.000 0.960 61 T CB 1.039 69.891 68.868 -0.027 0.000 0.948 61 T HN 0.646 nan 8.240 nan 0.000 0.438 62 Y N 0.490 120.818 120.300 0.047 0.000 2.458 62 Y HA 0.537 5.087 4.550 0.000 0.000 0.322 62 Y C 1.581 177.511 175.900 0.050 0.000 1.259 62 Y CA -1.026 57.110 58.100 0.061 0.000 1.302 62 Y CB 0.799 39.307 38.460 0.079 0.000 1.314 62 Y HN 0.728 nan 8.280 nan 0.000 0.509 63 A N 0.143 123.107 122.820 0.240 0.000 2.015 63 A HA 0.043 4.363 4.320 0.000 0.000 0.219 63 A C 0.787 178.443 177.584 0.119 0.000 1.163 63 A CA 1.735 53.856 52.037 0.139 0.000 0.646 63 A CB -0.754 18.315 19.000 0.115 0.000 0.806 63 A HN 0.709 nan 8.150 nan 0.000 0.448 64 T N -5.340 109.296 114.554 0.136 0.000 2.868 64 T HA 0.408 4.758 4.350 0.000 0.000 0.306 64 T C 0.705 175.454 174.700 0.082 0.000 1.224 64 T CA 0.014 62.167 62.100 0.088 0.000 1.012 64 T CB 1.296 70.199 68.868 0.057 0.000 1.221 64 T HN 0.740 nan 8.240 nan 0.000 0.499 65 V N -0.771 119.178 119.914 0.058 0.000 2.809 65 V HA 0.052 4.172 4.120 0.000 0.000 0.256 65 V C 2.163 178.261 176.094 0.007 0.000 1.080 65 V CA 1.909 64.237 62.300 0.046 0.000 1.102 65 V CB -1.098 30.753 31.823 0.046 0.000 0.705 65 V HN 1.029 nan 8.190 nan 0.000 0.475 66 E N 0.871 121.072 120.200 0.002 0.000 2.110 66 E HA -0.261 4.089 4.350 0.000 0.000 0.193 66 E C 2.154 178.720 176.600 -0.057 0.000 0.988 66 E CA 1.801 58.191 56.400 -0.016 0.000 0.804 66 E CB -0.116 29.582 29.700 -0.003 0.000 0.745 66 E HN 0.827 nan 8.360 nan 0.000 0.458 67 E N -0.280 119.863 120.200 -0.095 0.000 2.152 67 E HA -0.111 4.239 4.350 0.000 0.000 0.192 67 E C 2.144 178.439 176.600 -0.509 0.000 0.983 67 E CA 0.857 57.096 56.400 -0.269 0.000 0.818 67 E CB 0.270 29.814 29.700 -0.259 0.000 0.758 67 E HN 0.135 nan 8.360 nan 0.000 0.467 68 V N 2.009 121.753 119.914 -0.284 0.000 2.343 68 V HA -0.245 3.875 4.120 0.000 0.000 0.247 68 V C 1.658 177.684 176.094 -0.114 0.000 1.051 68 V CA 1.902 64.112 62.300 -0.149 0.000 1.036 68 V CB -0.394 31.464 31.823 0.057 0.000 0.654 68 V HN 0.199 nan 8.190 nan 0.000 0.451 69 D N 0.439 120.793 120.400 -0.077 0.000 2.144 69 D HA -0.114 4.526 4.640 0.000 0.000 0.199 69 D C 2.218 178.480 176.300 -0.064 0.000 0.984 69 D CA 1.617 55.587 54.000 -0.049 0.000 0.834 69 D CB -0.285 40.497 40.800 -0.029 0.000 0.955 69 D HN 0.446 nan 8.370 nan 0.000 0.465 70 A N 1.021 123.796 122.820 -0.075 0.000 1.898 70 A HA -0.019 4.301 4.320 0.000 0.000 0.216 70 A C 2.322 179.814 177.584 -0.152 0.000 1.181 70 A CA 2.052 54.074 52.037 -0.024 0.000 0.620 70 A CB -0.659 18.390 19.000 0.083 0.000 0.819 70 A HN 0.227 nan 8.150 nan 0.000 0.442 71 A N -0.823 121.851 122.820 -0.244 0.000 1.902 71 A HA -0.141 4.179 4.320 0.000 0.000 0.217 71 A C 2.140 179.641 177.584 -0.139 0.000 1.181 71 A CA 2.033 53.848 52.037 -0.370 0.000 0.623 71 A CB -0.464 18.466 19.000 -0.117 0.000 0.818 71 A HN 0.416 nan 8.150 nan 0.000 0.443 72 M N 0.213 119.775 119.600 -0.063 0.000 2.319 72 M HA -0.042 4.438 4.480 0.000 0.000 0.265 72 M C 1.196 177.472 176.300 -0.040 0.000 1.068 72 M CA 0.882 56.179 55.300 -0.004 0.000 1.118 72 M CB -1.433 31.161 32.600 -0.010 0.000 1.395 72 M HN 0.386 nan 8.290 nan 0.000 0.435 73 N N 0.675 119.333 118.700 -0.071 0.000 2.459 73 N HA 0.010 4.750 4.740 0.000 0.000 0.181 73 N C 1.282 176.739 175.510 -0.089 0.000 1.046 73 N CA 0.907 53.922 53.050 -0.058 0.000 0.904 73 N CB -0.015 38.455 38.487 -0.028 0.000 0.964 73 N HN 0.300 nan 8.380 nan 0.000 0.444 74 A N 0.585 123.292 122.820 -0.190 0.000 2.307 74 A HA 0.126 4.446 4.320 0.000 0.000 0.218 74 A C 0.873 178.167 177.584 -0.482 0.000 1.228 74 A CA -0.239 51.618 52.037 -0.300 0.000 0.857 74 A CB -0.011 18.671 19.000 -0.529 0.000 0.897 74 A HN 0.095 nan 8.150 nan 0.000 0.495 75 R N 0.915 121.236 120.500 -0.299 0.000 2.734 75 R HA 0.284 4.624 4.340 0.000 0.000 0.266 75 R C -2.313 173.888 176.300 -0.164 0.000 1.044 75 R CA -1.000 54.966 56.100 -0.224 0.000 1.128 75 R CB -0.192 30.104 30.300 -0.007 0.000 1.010 75 R HN 0.194 nan 8.270 nan 0.000 0.461 76 P HA 0.132 nan 4.420 nan 0.000 0.277 76 P C -1.017 176.178 177.300 -0.174 0.000 1.240 76 P CA -0.090 62.965 63.100 -0.075 0.000 0.798 76 P CB 0.736 32.426 31.700 -0.017 0.000 0.979 77 H N 1.078 120.155 119.070 0.011 0.000 2.457 77 H HA 0.374 4.931 4.556 0.000 0.000 0.335 77 H C -0.309 174.969 175.328 -0.082 0.000 1.115 77 H CA -0.426 55.620 56.048 -0.004 0.000 1.219 77 H CB 2.063 31.839 29.762 0.024 0.000 1.471 77 H HN 0.349 nan 8.280 nan 0.000 0.491 78 K N 2.785 123.165 120.400 -0.033 0.000 2.413 78 K HA 0.415 4.735 4.320 0.000 0.000 0.257 78 K C -1.546 174.861 176.600 -0.322 0.000 0.946 78 K CA -0.594 55.626 56.287 -0.111 0.000 0.823 78 K CB 1.090 33.568 32.500 -0.036 0.000 1.109 78 K HN 0.245 nan 8.250 nan 0.000 0.427 79 V N 4.488 124.218 119.914 -0.307 0.000 2.444 79 V HA 0.200 4.320 4.120 0.000 0.000 0.294 79 V C -0.517 175.470 176.094 -0.179 0.000 1.022 79 V CA -0.660 61.435 62.300 -0.342 0.000 0.850 79 V CB 1.553 33.188 31.823 -0.315 0.000 0.992 79 V HN 1.014 nan 8.190 nan 0.000 0.426 80 D N 4.210 124.533 120.400 -0.128 0.000 2.723 80 D HA -0.195 4.445 4.640 0.000 0.000 0.236 80 D C 1.286 177.517 176.300 -0.115 0.000 1.138 80 D CA 1.573 55.511 54.000 -0.103 0.000 0.676 80 D CB -0.995 39.733 40.800 -0.120 0.000 1.069 80 D HN 1.460 nan 8.370 nan 0.000 0.430 81 G N -0.214 108.532 108.800 -0.091 0.000 2.148 81 G HA2 -0.367 3.593 3.960 0.000 0.000 0.254 81 G HA3 -0.367 3.593 3.960 0.000 0.000 0.254 81 G C 0.278 175.125 174.900 -0.089 0.000 0.981 81 G CA 0.673 45.727 45.100 -0.076 0.000 0.670 81 G HN 0.618 nan 8.290 nan 0.000 0.528 82 R N -0.114 120.319 120.500 -0.111 0.000 2.513 82 R HA 0.610 4.951 4.340 0.000 0.000 0.301 82 R C -0.093 176.160 176.300 -0.079 0.000 0.968 82 R CA -0.642 55.397 56.100 -0.102 0.000 0.872 82 R CB 1.644 31.857 30.300 -0.144 0.000 1.177 82 R HN 0.244 nan 8.270 nan 0.000 0.444 83 V N 6.298 126.184 119.914 -0.046 0.000 2.446 83 V HA 0.168 4.288 4.120 0.000 0.000 0.276 83 V C 0.522 176.609 176.094 -0.012 0.000 1.030 83 V CA -0.001 62.287 62.300 -0.020 0.000 1.033 83 V CB 0.510 32.331 31.823 -0.003 0.000 0.993 83 V HN 0.635 nan 8.190 nan 0.000 0.477 84 V N 2.500 122.417 119.914 0.006 0.000 3.193 84 V HA 0.685 4.805 4.120 0.000 0.000 0.320 84 V C -0.171 175.958 176.094 0.057 0.000 1.112 84 V CA -0.879 61.429 62.300 0.013 0.000 1.026 84 V CB 1.938 33.763 31.823 0.004 0.000 1.128 84 V HN 0.830 nan 8.190 nan 0.000 0.452 85 E N 1.685 121.910 120.200 0.042 0.000 2.255 85 E HA 0.511 4.862 4.350 0.000 0.000 0.245 85 E C -2.851 173.798 176.600 0.081 0.000 0.909 85 E CA -2.162 54.284 56.400 0.077 0.000 0.747 85 E CB 1.877 31.613 29.700 0.060 0.000 1.215 85 E HN 0.640 nan 8.360 nan 0.000 0.424 86 P HA 0.209 nan 4.420 nan 0.000 0.280 86 P C -1.422 175.970 177.300 0.153 0.000 1.244 86 P CA -0.322 62.818 63.100 0.067 0.000 0.784 86 P CB 0.838 32.583 31.700 0.077 0.000 0.913 87 K N 1.893 122.390 120.400 0.161 0.000 2.527 87 K HA 0.415 4.735 4.320 0.000 0.000 0.260 87 K C -0.593 176.107 176.600 0.166 0.000 0.937 87 K CA -0.960 55.447 56.287 0.199 0.000 0.826 87 K CB 1.650 34.257 32.500 0.179 0.000 1.359 87 K HN 0.166 nan 8.250 nan 0.000 0.434 88 R N 1.060 121.645 120.500 0.143 0.000 2.538 88 R HA 0.090 4.430 4.340 0.000 0.000 0.282 88 R C -0.181 176.205 176.300 0.145 0.000 1.009 88 R CA -0.100 56.076 56.100 0.128 0.000 1.063 88 R CB 0.039 30.401 30.300 0.103 0.000 0.945 88 R HN 0.766 nan 8.270 nan 0.000 0.414 89 A N 3.787 126.720 122.820 0.187 0.000 2.451 89 A HA 0.213 4.533 4.320 0.000 0.000 0.266 89 A C 0.239 177.919 177.584 0.161 0.000 1.119 89 A CA -0.447 51.739 52.037 0.249 0.000 0.786 89 A CB 0.350 19.553 19.000 0.337 0.000 1.061 89 A HN 0.449 nan 8.150 nan 0.000 0.503 90 V N 4.274 124.272 119.914 0.140 0.000 2.461 90 V HA 0.250 4.370 4.120 0.000 0.000 0.275 90 V C 1.084 177.251 176.094 0.122 0.000 1.047 90 V CA 0.114 62.489 62.300 0.126 0.000 0.955 90 V CB 0.969 32.902 31.823 0.183 0.000 0.988 90 V HN 1.110 nan 8.190 nan 0.000 0.471 91 S N 5.571 121.314 115.700 0.073 0.000 2.566 91 S HA 0.097 4.567 4.470 0.000 0.000 0.280 91 S C 1.214 175.842 174.600 0.048 0.000 1.343 91 S CA -0.113 58.113 58.200 0.044 0.000 1.036 91 S CB 0.415 63.626 63.200 0.018 0.000 0.866 91 S HN 0.672 nan 8.310 nan 0.000 0.526 92 R N 1.107 121.625 120.500 0.030 0.000 2.103 92 R HA -0.177 4.163 4.340 0.000 0.000 0.242 92 R C 2.429 178.738 176.300 0.015 0.000 1.142 92 R CA 2.001 58.120 56.100 0.032 0.000 0.960 92 R CB -0.437 29.871 30.300 0.013 0.000 0.858 92 R HN 0.921 nan 8.270 nan 0.000 0.439 93 E N 0.652 120.854 120.200 0.003 0.000 2.031 93 E HA -0.199 4.151 4.350 0.000 0.000 0.193 93 E C 1.064 177.651 176.600 -0.021 0.000 0.994 93 E CA 1.521 57.915 56.400 -0.009 0.000 0.800 93 E CB 0.078 29.771 29.700 -0.011 0.000 0.752 93 E HN 0.245 nan 8.360 nan 0.000 0.447 94 D N -0.104 120.285 120.400 -0.018 0.000 2.312 94 D HA -0.042 4.598 4.640 0.000 0.000 0.211 94 D C 1.796 178.046 176.300 -0.085 0.000 0.964 94 D CA 0.451 54.427 54.000 -0.038 0.000 0.877 94 D CB -0.051 40.737 40.800 -0.019 0.000 0.924 94 D HN 0.015 nan 8.370 nan 0.000 0.515 95 S N 0.385 116.049 115.700 -0.060 0.000 2.474 95 S HA -0.082 4.388 4.470 0.000 0.000 0.235 95 S C 1.695 176.178 174.600 -0.195 0.000 0.997 95 S CA 0.486 58.593 58.200 -0.155 0.000 0.949 95 S CB 0.019 63.276 63.200 0.095 0.000 0.766 95 S HN 0.371 nan 8.310 nan 0.000 0.517 96 Q N 0.381 120.117 119.800 -0.107 0.000 2.432 96 Q HA 0.094 4.434 4.340 0.000 0.000 0.205 96 Q C 0.277 176.211 176.000 -0.110 0.000 0.945 96 Q CA 0.381 56.130 55.803 -0.090 0.000 0.924 96 Q CB 0.216 28.923 28.738 -0.051 0.000 1.016 96 Q HN 0.333 nan 8.270 nan 0.000 0.503 97 R N 1.776 122.198 120.500 -0.131 0.000 2.543 97 R HA 0.204 4.544 4.340 0.000 0.000 0.277 97 R C -2.407 173.804 176.300 -0.148 0.000 1.074 97 R CA -1.775 54.252 56.100 -0.121 0.000 1.076 97 R CB -0.435 29.801 30.300 -0.107 0.000 0.993 97 R HN -0.063 nan 8.270 nan 0.000 0.459 98 P HA 0.032 nan 4.420 nan 0.000 0.267 98 P C 0.568 177.797 177.300 -0.119 0.000 1.209 98 P CA 0.661 63.694 63.100 -0.112 0.000 0.763 98 P CB 0.526 32.173 31.700 -0.088 0.000 0.816 99 G N 3.228 111.952 108.800 -0.127 0.000 2.168 99 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 99 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 99 G C 1.165 175.985 174.900 -0.132 0.000 0.977 99 G CA 0.363 45.398 45.100 -0.108 0.000 0.659 99 G HN 0.663 nan 8.290 nan 0.000 0.533 100 A N -0.521 122.163 122.820 -0.227 0.000 2.024 100 A HA 0.029 4.349 4.320 0.000 0.000 0.220 100 A C 1.594 179.068 177.584 -0.183 0.000 1.164 100 A CA 2.035 53.921 52.037 -0.252 0.000 0.643 100 A CB -0.445 18.321 19.000 -0.390 0.000 0.806 100 A HN 0.832 nan 8.150 nan 0.000 0.451 101 H N -1.584 117.412 119.070 -0.124 0.000 2.542 101 H HA 0.399 4.955 4.556 0.000 0.000 0.283 101 H C -0.233 175.002 175.328 -0.154 0.000 1.059 101 H CA -0.791 55.151 56.048 -0.177 0.000 1.162 101 H CB 0.182 29.793 29.762 -0.251 0.000 1.539 101 H HN 0.297 nan 8.280 nan 0.000 0.543 102 L N 1.381 122.595 121.223 -0.015 0.000 2.439 102 L HA 0.066 4.406 4.340 0.000 0.000 0.269 102 L C 0.387 177.227 176.870 -0.051 0.000 1.179 102 L CA 0.106 54.924 54.840 -0.036 0.000 0.828 102 L CB 0.797 42.837 42.059 -0.032 0.000 1.106 102 L HN 0.124 nan 8.230 nan 0.000 0.467 103 T N 3.111 117.618 114.554 -0.080 0.000 2.997 103 T HA 0.381 4.731 4.350 0.000 0.000 0.311 103 T C -0.071 174.608 174.700 -0.036 0.000 1.079 103 T CA -0.413 61.609 62.100 -0.130 0.000 0.982 103 T CB 0.104 68.843 68.868 -0.215 0.000 1.032 103 T HN 0.401 nan 8.240 nan 0.000 0.581 104 V N 1.118 121.044 119.914 0.020 0.000 2.960 104 V HA 0.641 4.761 4.120 0.000 0.000 0.315 104 V C 0.341 176.498 176.094 0.106 0.000 1.087 104 V CA -1.077 61.255 62.300 0.054 0.000 0.982 104 V CB 2.407 34.257 31.823 0.046 0.000 1.039 104 V HN 0.526 nan 8.190 nan 0.000 0.437 105 K N 0.491 120.958 120.400 0.112 0.000 2.355 105 K HA 0.322 4.642 4.320 0.000 0.000 0.198 105 K C 0.310 177.029 176.600 0.198 0.000 1.039 105 K CA -0.054 56.328 56.287 0.158 0.000 1.075 105 K CB 0.642 33.226 32.500 0.140 0.000 0.870 105 K HN 0.706 nan 8.250 nan 0.000 0.540 106 K N 2.029 122.518 120.400 0.148 0.000 2.259 106 K HA 0.392 4.712 4.320 0.000 0.000 0.252 106 K C -0.979 175.730 176.600 0.182 0.000 0.936 106 K CA -0.715 55.672 56.287 0.167 0.000 0.810 106 K CB 1.196 33.764 32.500 0.114 0.000 1.143 106 K HN 0.011 nan 8.250 nan 0.000 0.427 107 I N 0.250 120.937 120.570 0.194 0.000 2.646 107 I HA 0.512 4.682 4.170 0.000 0.000 0.299 107 I C -0.946 175.304 176.117 0.220 0.000 1.036 107 I CA -1.140 60.254 61.300 0.156 0.000 1.074 107 I CB 1.507 39.511 38.000 0.008 0.000 1.258 107 I HN 0.535 nan 8.210 nan 0.000 0.430 108 F N 5.706 125.693 119.950 0.061 0.000 2.394 108 F HA 0.687 5.214 4.527 0.000 0.000 0.340 108 F C -0.854 174.880 175.800 -0.109 0.000 1.105 108 F CA -0.454 57.497 58.000 -0.082 0.000 1.124 108 F CB 1.456 40.434 39.000 -0.037 0.000 1.145 108 F HN 0.257 nan 8.300 nan 0.000 0.505 109 V N 6.040 125.483 119.914 -0.786 0.000 2.349 109 V HA 0.581 4.701 4.120 0.000 0.000 0.284 109 V C 0.238 175.921 176.094 -0.685 0.000 1.014 109 V CA -0.560 61.464 62.300 -0.459 0.000 0.826 109 V CB 0.870 32.558 31.823 -0.224 0.000 1.009 109 V HN 1.025 nan 8.190 nan 0.000 0.431 110 G N 1.990 110.554 108.800 -0.393 0.000 2.400 110 G HA2 0.594 4.554 3.960 0.000 0.000 0.333 110 G HA3 0.594 4.554 3.960 0.000 0.000 0.333 110 G C 0.601 175.497 174.900 -0.006 0.000 1.143 110 G CA -0.195 44.796 45.100 -0.181 0.000 0.914 110 G HN 1.613 nan 8.290 nan 0.000 0.480 111 G N 0.143 108.953 108.800 0.017 0.000 2.203 111 G HA2 -0.146 3.814 3.960 0.000 0.000 0.231 111 G HA3 -0.146 3.814 3.960 0.000 0.000 0.231 111 G C 0.211 175.108 174.900 -0.005 0.000 1.058 111 G CA 0.220 45.332 45.100 0.021 0.000 0.781 111 G HN 1.522 nan 8.290 nan 0.000 0.496 112 I N -2.526 118.029 120.570 -0.024 0.000 2.428 112 I HA 0.648 4.818 4.170 0.000 0.000 0.296 112 I C 0.658 176.748 176.117 -0.046 0.000 0.985 112 I CA -1.359 59.917 61.300 -0.040 0.000 1.260 112 I CB 1.050 39.016 38.000 -0.056 0.000 1.389 112 I HN -0.101 nan 8.210 nan 0.000 0.484 113 K N 3.800 124.167 120.400 -0.056 0.000 2.440 113 K HA 0.027 4.347 4.320 0.000 0.000 0.270 113 K C 0.762 177.329 176.600 -0.054 0.000 0.980 113 K CA -0.072 56.181 56.287 -0.057 0.000 0.953 113 K CB 0.719 33.183 32.500 -0.059 0.000 0.925 113 K HN 0.663 nan 8.250 nan 0.000 0.497 114 E N 1.379 121.554 120.200 -0.041 0.000 2.204 114 E HA -0.187 4.163 4.350 0.000 0.000 0.195 114 E C 0.836 177.420 176.600 -0.027 0.000 0.990 114 E CA 1.210 57.590 56.400 -0.034 0.000 0.821 114 E CB 0.053 29.740 29.700 -0.022 0.000 0.750 114 E HN 0.571 nan 8.360 nan 0.000 0.477 115 D N 0.398 120.784 120.400 -0.024 0.000 2.325 115 D HA -0.030 4.610 4.640 0.000 0.000 0.225 115 D C 0.044 176.346 176.300 0.004 0.000 1.096 115 D CA 0.008 54.008 54.000 0.001 0.000 0.844 115 D CB -0.262 40.548 40.800 0.016 0.000 0.925 115 D HN -0.263 nan 8.370 nan 0.000 0.513 116 T N 1.244 115.772 114.554 -0.043 0.000 2.916 116 T HA 0.171 4.521 4.350 0.000 0.000 0.303 116 T C 0.193 174.934 174.700 0.068 0.000 1.025 116 T CA 0.126 62.198 62.100 -0.047 0.000 1.142 116 T CB 1.097 69.916 68.868 -0.082 0.000 0.947 116 T HN 0.170 nan 8.240 nan 0.000 0.544 117 E N 1.690 122.016 120.200 0.209 0.000 2.320 117 E HA 0.257 4.607 4.350 0.000 0.000 0.264 117 E C 0.824 177.359 176.600 -0.108 0.000 0.923 117 E CA -0.887 55.518 56.400 0.008 0.000 0.796 117 E CB 1.555 31.247 29.700 -0.015 0.000 1.262 117 E HN 0.583 nan 8.360 nan 0.000 0.428 118 E N 0.857 121.027 120.200 -0.050 0.000 2.097 118 E HA -0.264 4.086 4.350 0.000 0.000 0.196 118 E C 1.853 178.436 176.600 -0.027 0.000 1.000 118 E CA 1.512 57.902 56.400 -0.016 0.000 0.804 118 E CB -0.287 29.424 29.700 0.018 0.000 0.740 118 E HN 0.580 nan 8.360 nan 0.000 0.454 119 H N 0.109 119.153 119.070 -0.044 0.000 2.457 119 H HA -0.116 4.440 4.556 0.000 0.000 0.297 119 H C 1.627 176.926 175.328 -0.048 0.000 1.092 119 H CA 1.233 57.236 56.048 -0.076 0.000 1.309 119 H CB -0.385 29.283 29.762 -0.156 0.000 1.382 119 H HN 0.287 nan 8.280 nan 0.000 0.535 120 H N 1.073 119.886 119.070 -0.428 0.000 2.326 120 H HA -0.004 4.552 4.556 0.000 0.000 0.301 120 H C 2.742 178.079 175.328 0.016 0.000 1.081 120 H CA 1.232 57.164 56.048 -0.194 0.000 1.334 120 H CB 0.015 29.624 29.762 -0.256 0.000 1.385 120 H HN 0.332 nan 8.280 nan 0.000 0.504 121 L N 0.211 121.544 121.223 0.183 0.000 2.093 121 L HA -0.144 4.196 4.340 0.000 0.000 0.208 121 L C 2.830 179.919 176.870 0.364 0.000 1.085 121 L CA 0.993 56.028 54.840 0.325 0.000 0.755 121 L CB -0.225 41.995 42.059 0.268 0.000 0.904 121 L HN 0.127 nan 8.230 nan 0.000 0.435 122 R N -0.125 120.505 120.500 0.216 0.000 2.066 122 R HA -0.141 4.199 4.340 0.000 0.000 0.232 122 R C 1.845 178.251 176.300 0.176 0.000 1.131 122 R CA 1.448 57.661 56.100 0.187 0.000 0.955 122 R CB -0.402 29.968 30.300 0.117 0.000 0.851 122 R HN 0.266 nan 8.270 nan 0.000 0.432 123 D N -0.539 119.957 120.400 0.159 0.000 2.271 123 D HA -0.191 4.449 4.640 0.000 0.000 0.207 123 D C 1.293 177.677 176.300 0.140 0.000 0.983 123 D CA 1.171 55.253 54.000 0.136 0.000 0.878 123 D CB -0.010 40.878 40.800 0.148 0.000 0.920 123 D HN 0.269 nan 8.370 nan 0.000 0.479 124 Y N -0.950 119.365 120.300 0.025 0.000 2.422 124 Y HA 0.073 4.623 4.550 0.000 0.000 0.291 124 Y C 1.652 177.546 175.900 -0.010 0.000 1.144 124 Y CA 0.646 58.695 58.100 -0.086 0.000 1.208 124 Y CB -0.240 38.026 38.460 -0.324 0.000 1.195 124 Y HN -0.206 nan 8.280 nan 0.000 0.535 125 F N 1.059 121.111 119.950 0.171 0.000 2.335 125 F HA 0.013 4.540 4.527 0.000 0.000 0.296 125 F C 2.154 178.144 175.800 0.316 0.000 1.091 125 F CA 1.146 59.308 58.000 0.271 0.000 1.399 125 F CB -0.508 38.713 39.000 0.369 0.000 1.067 125 F HN 0.065 nan 8.300 nan 0.000 0.520 126 E N 0.532 120.924 120.200 0.320 0.000 2.171 126 E HA -0.302 4.048 4.350 0.000 0.000 0.197 126 E C 2.102 178.794 176.600 0.154 0.000 0.997 126 E CA 1.450 57.984 56.400 0.225 0.000 0.810 126 E CB -0.420 29.352 29.700 0.121 0.000 0.738 126 E HN 0.647 nan 8.360 nan 0.000 0.467 127 Q N -0.256 119.559 119.800 0.024 0.000 2.364 127 Q HA -0.177 4.163 4.340 0.000 0.000 0.209 127 Q C 1.120 176.986 176.000 -0.222 0.000 0.977 127 Q CA 1.342 57.049 55.803 -0.160 0.000 0.885 127 Q CB -0.309 28.218 28.738 -0.352 0.000 0.941 127 Q HN 0.418 nan 8.270 nan 0.000 0.464 128 Y N 0.542 120.868 120.300 0.043 0.000 2.500 128 Y HA 0.362 4.912 4.550 0.000 0.000 0.270 128 Y C 1.170 177.081 175.900 0.018 0.000 1.134 128 Y CA 0.468 58.566 58.100 -0.002 0.000 1.293 128 Y CB 1.091 39.509 38.460 -0.069 0.000 1.063 128 Y HN 0.311 nan 8.280 nan 0.000 0.534 129 G N -0.317 108.666 108.800 0.304 0.000 2.337 129 G HA2 0.187 4.147 3.960 0.000 0.000 0.298 129 G HA3 0.187 4.147 3.960 0.000 0.000 0.298 129 G C -1.858 173.258 174.900 0.360 0.000 1.335 129 G CA -1.394 43.876 45.100 0.284 0.000 0.875 129 G HN -0.122 nan 8.290 nan 0.000 0.579 130 K N 0.507 121.057 120.400 0.250 0.000 2.416 130 K HA 0.471 4.791 4.320 0.000 0.000 0.283 130 K C 0.182 176.851 176.600 0.115 0.000 1.037 130 K CA -0.128 56.251 56.287 0.153 0.000 0.995 130 K CB -0.000 32.557 32.500 0.096 0.000 0.938 130 K HN 0.378 nan 8.250 nan 0.000 0.475 131 I N 4.877 125.426 120.570 -0.036 0.000 2.365 131 I HA 0.108 4.278 4.170 0.000 0.000 0.291 131 I C 1.010 177.039 176.117 -0.147 0.000 1.004 131 I CA -0.345 60.794 61.300 -0.268 0.000 1.311 131 I CB 1.539 39.366 38.000 -0.288 0.000 1.401 131 I HN 0.730 nan 8.210 nan 0.000 0.491 132 E N 4.397 124.498 120.200 -0.164 0.000 2.290 132 E HA 0.203 4.553 4.350 0.000 0.000 0.199 132 E C -0.297 176.252 176.600 -0.085 0.000 0.912 132 E CA 0.737 57.088 56.400 -0.083 0.000 0.924 132 E CB 0.929 30.603 29.700 -0.043 0.000 0.901 132 E HN 0.364 nan 8.360 nan 0.000 0.487 133 V N 1.604 121.445 119.914 -0.122 0.000 2.888 133 V HA 0.450 4.570 4.120 0.000 0.000 0.309 133 V C -0.588 175.443 176.094 -0.105 0.000 1.114 133 V CA -0.657 61.591 62.300 -0.087 0.000 0.940 133 V CB 2.672 34.463 31.823 -0.053 0.000 1.021 133 V HN -0.006 nan 8.190 nan 0.000 0.426 134 I N 2.894 123.424 120.570 -0.065 0.000 2.499 134 I HA 0.534 4.704 4.170 0.000 0.000 0.288 134 I C -0.723 175.383 176.117 -0.017 0.000 1.048 134 I CA -0.363 60.905 61.300 -0.054 0.000 1.062 134 I CB 2.303 40.274 38.000 -0.049 0.000 1.238 134 I HN 0.666 nan 8.210 nan 0.000 0.426 135 E N 7.077 127.283 120.200 0.011 0.000 2.255 135 E HA 0.475 4.825 4.350 0.000 0.000 0.256 135 E C -1.012 175.570 176.600 -0.029 0.000 0.887 135 E CA -0.490 55.923 56.400 0.023 0.000 0.782 135 E CB 2.636 32.396 29.700 0.100 0.000 1.214 135 E HN 0.460 nan 8.360 nan 0.000 0.417 136 I N 4.078 124.601 120.570 -0.078 0.000 2.312 136 I HA 0.166 4.336 4.170 0.000 0.000 0.291 136 I C 0.060 176.049 176.117 -0.212 0.000 1.031 136 I CA -0.583 60.621 61.300 -0.159 0.000 1.293 136 I CB 0.453 38.386 38.000 -0.112 0.000 1.403 136 I HN 0.367 nan 8.210 nan 0.000 0.484 137 M N 5.853 125.203 119.600 -0.417 0.000 2.217 137 M HA 0.260 4.740 4.480 0.000 0.000 0.354 137 M C 0.329 176.416 176.300 -0.355 0.000 1.225 137 M CA -0.040 54.980 55.300 -0.467 0.000 1.137 137 M CB 0.454 32.452 32.600 -1.002 0.000 1.576 137 M HN 0.594 nan 8.290 nan 0.000 0.461 138 T N -1.785 112.661 114.554 -0.180 0.000 2.916 138 T HA 0.447 4.797 4.350 0.000 0.000 0.292 138 T C -0.558 174.121 174.700 -0.035 0.000 1.064 138 T CA -1.062 60.980 62.100 -0.097 0.000 1.011 138 T CB 2.291 71.123 68.868 -0.060 0.000 1.152 138 T HN 0.582 nan 8.240 nan 0.000 0.510 139 D N 0.601 120.998 120.400 -0.005 0.000 2.345 139 D HA 0.121 4.762 4.640 0.000 0.000 0.247 139 D C -0.120 176.192 176.300 0.020 0.000 1.108 139 D CA -0.343 53.673 54.000 0.026 0.000 0.894 139 D CB 0.811 41.629 40.800 0.030 0.000 1.203 139 D HN 0.440 nan 8.370 nan 0.000 0.430 140 R N 1.791 122.310 120.500 0.031 0.000 2.401 140 R HA 0.378 4.718 4.340 0.000 0.000 0.299 140 R C 1.326 177.638 176.300 0.020 0.000 1.064 140 R CA 0.167 56.282 56.100 0.025 0.000 1.000 140 R CB 0.595 30.914 30.300 0.031 0.000 0.973 140 R HN 0.711 nan 8.270 nan 0.000 0.438 141 G N 1.151 109.959 108.800 0.014 0.000 2.458 141 G HA2 -0.418 3.542 3.960 0.000 0.000 0.237 141 G HA3 -0.418 3.542 3.960 0.000 0.000 0.237 141 G C 1.056 175.962 174.900 0.010 0.000 1.113 141 G CA 0.862 45.969 45.100 0.012 0.000 0.655 141 G HN 0.574 nan 8.290 nan 0.000 0.513 142 S N 0.255 115.962 115.700 0.012 0.000 2.421 142 S HA 0.351 4.821 4.470 0.000 0.000 0.224 142 S C 2.355 176.958 174.600 0.006 0.000 1.035 142 S CA 2.059 60.265 58.200 0.010 0.000 0.953 142 S CB -0.475 62.734 63.200 0.014 0.000 0.810 142 S HN 2.461 nan 8.310 nan 0.000 0.497 143 G N 0.999 109.801 108.800 0.003 0.000 2.205 143 G HA2 -0.205 3.755 3.960 0.000 0.000 0.261 143 G HA3 -0.205 3.755 3.960 0.000 0.000 0.261 143 G C 0.059 174.954 174.900 -0.008 0.000 0.980 143 G CA 0.317 45.415 45.100 -0.003 0.000 0.632 143 G HN 0.479 nan 8.290 nan 0.000 0.533 144 K N 0.762 121.161 120.400 -0.003 0.000 2.448 144 K HA 0.261 4.581 4.320 0.000 0.000 0.278 144 K C 0.703 177.291 176.600 -0.019 0.000 1.009 144 K CA -0.094 56.190 56.287 -0.005 0.000 0.995 144 K CB 0.772 33.276 32.500 0.006 0.000 0.917 144 K HN 0.188 nan 8.250 nan 0.000 0.481 145 K N 2.032 122.416 120.400 -0.028 0.000 2.401 145 K HA 0.011 4.331 4.320 0.000 0.000 0.278 145 K C 1.097 177.671 176.600 -0.043 0.000 1.018 145 K CA 0.495 56.748 56.287 -0.057 0.000 0.981 145 K CB 0.436 32.904 32.500 -0.052 0.000 0.933 145 K HN 0.374 nan 8.250 nan 0.000 0.477 146 R N 1.420 121.867 120.500 -0.088 0.000 2.312 146 R HA 0.143 4.483 4.340 0.000 0.000 0.205 146 R C 0.486 176.852 176.300 0.111 0.000 0.904 146 R CA 0.507 56.620 56.100 0.021 0.000 1.052 146 R CB 0.508 30.851 30.300 0.071 0.000 1.014 146 R HN 0.946 nan 8.270 nan 0.000 0.503 147 G N 1.589 110.385 108.800 -0.006 0.000 2.132 147 G HA2 -0.267 3.693 3.960 0.000 0.000 0.228 147 G HA3 -0.267 3.693 3.960 0.000 0.000 0.228 147 G C -0.119 174.838 174.900 0.095 0.000 1.000 147 G CA 0.326 45.454 45.100 0.047 0.000 0.693 147 G HN 0.396 nan 8.290 nan 0.000 0.515 148 F N -2.301 117.528 119.950 -0.202 0.000 2.713 148 F HA 0.899 5.426 4.527 0.000 0.000 0.311 148 F C -0.362 175.171 175.800 -0.446 0.000 1.141 148 F CA -1.001 56.741 58.000 -0.430 0.000 0.939 148 F CB 0.843 39.479 39.000 -0.608 0.000 1.325 148 F HN 0.963 nan 8.300 nan 0.000 0.453 149 A N 0.893 123.400 122.820 -0.521 0.000 2.583 149 A HA 0.862 5.182 4.320 0.000 0.000 0.289 149 A C -2.386 174.840 177.584 -0.597 0.000 1.151 149 A CA -0.777 50.971 52.037 -0.482 0.000 0.695 149 A CB 1.365 20.210 19.000 -0.257 0.000 1.290 149 A HN 0.707 nan 8.150 nan 0.000 0.419 150 F N -0.000 119.899 119.950 -0.084 0.000 2.507 150 F HA 0.614 5.141 4.527 0.000 0.000 0.325 150 F C -0.154 175.573 175.800 -0.120 0.000 1.116 150 F CA -0.591 57.379 58.000 -0.050 0.000 0.930 150 F CB 2.489 41.504 39.000 0.026 0.000 1.146 150 F HN 0.296 nan 8.300 nan 0.000 0.447 151 V N 2.206 122.121 119.914 0.001 0.000 2.487 151 V HA 0.537 4.657 4.120 0.000 0.000 0.298 151 V C -0.451 175.554 176.094 -0.149 0.000 1.028 151 V CA -0.664 61.522 62.300 -0.189 0.000 0.860 151 V CB 2.075 33.625 31.823 -0.454 0.000 0.991 151 V HN 0.781 nan 8.190 nan 0.000 0.427 152 T N 5.408 119.835 114.554 -0.213 0.000 2.797 152 T HA 0.706 5.056 4.350 0.000 0.000 0.279 152 T C -0.643 173.900 174.700 -0.262 0.000 0.991 152 T CA -0.077 61.960 62.100 -0.106 0.000 0.979 152 T CB 0.749 69.593 68.868 -0.041 0.000 0.943 152 T HN 0.281 nan 8.240 nan 0.000 0.444 153 F N 1.740 121.686 119.950 -0.006 0.000 2.509 153 F HA 0.357 4.884 4.527 0.000 0.000 0.334 153 F C 1.607 177.416 175.800 0.015 0.000 1.060 153 F CA -1.153 56.852 58.000 0.008 0.000 0.997 153 F CB 0.922 39.928 39.000 0.011 0.000 1.271 153 F HN 0.566 nan 8.300 nan 0.000 0.488 154 D N -0.997 119.533 120.400 0.216 0.000 2.349 154 D HA -0.003 4.637 4.640 0.000 0.000 0.214 154 D C -0.495 175.870 176.300 0.109 0.000 1.063 154 D CA 0.452 54.526 54.000 0.123 0.000 0.847 154 D CB 0.000 40.849 40.800 0.082 0.000 0.933 154 D HN 0.378 nan 8.370 nan 0.000 0.513 155 D N -0.259 120.214 120.400 0.121 0.000 2.896 155 D HA 0.061 4.701 4.640 0.000 0.000 0.241 155 D C 0.933 177.226 176.300 -0.012 0.000 1.188 155 D CA -0.581 53.432 54.000 0.020 0.000 0.879 155 D CB 1.317 42.094 40.800 -0.039 0.000 1.553 155 D HN 0.078 nan 8.370 nan 0.000 0.515 156 H N 1.967 121.059 119.070 0.036 0.000 2.456 156 H HA -0.043 4.513 4.556 0.000 0.000 0.296 156 H C 1.009 176.324 175.328 -0.020 0.000 1.079 156 H CA 1.881 57.937 56.048 0.014 0.000 1.322 156 H CB 0.098 29.872 29.762 0.020 0.000 1.388 156 H HN 0.342 nan 8.280 nan 0.000 0.538 157 D N 0.090 120.110 120.400 -0.633 0.000 2.219 157 D HA -0.112 4.528 4.640 0.000 0.000 0.205 157 D C 1.859 178.052 176.300 -0.178 0.000 0.970 157 D CA 1.210 55.000 54.000 -0.350 0.000 0.851 157 D CB -0.090 40.495 40.800 -0.358 0.000 0.943 157 D HN 0.418 nan 8.370 nan 0.000 0.488 158 S N -1.043 114.523 115.700 -0.223 0.000 2.368 158 S HA -0.113 4.357 4.470 0.000 0.000 0.225 158 S C 2.111 176.411 174.600 -0.500 0.000 1.030 158 S CA 0.753 58.745 58.200 -0.347 0.000 0.999 158 S CB -0.160 62.727 63.200 -0.521 0.000 0.844 158 S HN 0.163 nan 8.310 nan 0.000 0.459 159 V N 2.591 122.262 119.914 -0.405 0.000 2.270 159 V HA -0.166 3.954 4.120 0.000 0.000 0.245 159 V C 2.067 178.076 176.094 -0.142 0.000 1.043 159 V CA 1.782 63.910 62.300 -0.287 0.000 1.014 159 V CB -0.687 31.085 31.823 -0.085 0.000 0.645 159 V HN 0.403 nan 8.190 nan 0.000 0.447 160 D N 0.084 120.461 120.400 -0.040 0.000 2.123 160 D HA -0.179 4.461 4.640 0.000 0.000 0.196 160 D C 2.176 178.482 176.300 0.010 0.000 0.992 160 D CA 1.195 55.207 54.000 0.020 0.000 0.833 160 D CB -0.271 40.585 40.800 0.092 0.000 0.954 160 D HN 0.423 nan 8.370 nan 0.000 0.455 161 K N 0.194 120.591 120.400 -0.005 0.000 2.152 161 K HA -0.089 4.231 4.320 0.000 0.000 0.206 161 K C 2.273 178.903 176.600 0.051 0.000 1.048 161 K CA 0.641 56.968 56.287 0.065 0.000 0.933 161 K CB 0.027 32.608 32.500 0.135 0.000 0.721 161 K HN 0.220 nan 8.250 nan 0.000 0.447 162 I N 0.505 120.993 120.570 -0.138 0.000 2.235 162 I HA -0.205 3.965 4.170 0.000 0.000 0.241 162 I C 2.247 178.388 176.117 0.039 0.000 1.085 162 I CA 0.765 61.926 61.300 -0.232 0.000 1.378 162 I CB -0.329 37.391 38.000 -0.466 0.000 1.076 162 I HN -0.041 nan 8.210 nan 0.000 0.415 163 V N 0.457 120.371 119.914 -0.001 0.000 2.867 163 V HA -0.176 3.944 4.120 0.000 0.000 0.260 163 V C 2.108 178.254 176.094 0.087 0.000 1.099 163 V CA 1.600 63.938 62.300 0.062 0.000 1.122 163 V CB -1.233 30.604 31.823 0.024 0.000 0.708 163 V HN 0.562 nan 8.190 nan 0.000 0.490 164 I N -2.822 117.796 120.570 0.080 0.000 3.251 164 I HA 0.146 4.316 4.170 0.000 0.000 0.277 164 I C 1.112 177.264 176.117 0.058 0.000 1.268 164 I CA 0.307 61.647 61.300 0.066 0.000 1.449 164 I CB -0.309 37.733 38.000 0.070 0.000 1.083 164 I HN 0.258 nan 8.210 nan 0.000 0.464 165 Q N 2.145 122.001 119.800 0.094 0.000 2.260 165 Q HA 0.188 4.528 4.340 0.000 0.000 0.238 165 Q C 0.503 176.436 176.000 -0.110 0.000 0.948 165 Q CA -0.040 55.772 55.803 0.014 0.000 0.895 165 Q CB 2.312 31.091 28.738 0.068 0.000 1.218 165 Q HN 0.286 nan 8.270 nan 0.000 0.470 166 K N 0.685 120.911 120.400 -0.290 0.000 2.128 166 K HA 0.018 4.338 4.320 0.000 0.000 0.202 166 K C -0.290 175.908 176.600 -0.670 0.000 1.050 166 K CA 0.849 56.827 56.287 -0.515 0.000 0.966 166 K CB 0.446 32.475 32.500 -0.786 0.000 0.759 166 K HN 0.370 nan 8.250 nan 0.000 0.454 167 Y N 0.091 120.211 120.300 -0.300 0.000 2.446 167 Y HA 0.381 4.931 4.550 0.000 0.000 0.338 167 Y C -0.438 175.090 175.900 -0.621 0.000 1.055 167 Y CA -1.045 56.863 58.100 -0.319 0.000 1.101 167 Y CB 1.591 39.961 38.460 -0.150 0.000 1.221 167 Y HN 0.004 nan 8.280 nan 0.000 0.460 168 H N 0.920 120.022 119.070 0.054 0.000 3.018 168 H HA 0.303 4.859 4.556 0.000 0.000 0.334 168 H C -1.137 173.863 175.328 -0.547 0.000 0.983 168 H CA -0.740 55.101 56.048 -0.345 0.000 1.363 168 H CB 1.851 31.485 29.762 -0.214 0.000 1.668 168 H HN 0.523 nan 8.280 nan 0.000 0.513 169 T N 3.586 117.714 114.554 -0.710 0.000 2.743 169 T HA 0.374 4.724 4.350 0.000 0.000 0.292 169 T C 0.303 174.713 174.700 -0.484 0.000 0.972 169 T CA -0.518 61.324 62.100 -0.430 0.000 0.967 169 T CB 0.768 69.500 68.868 -0.227 0.000 0.926 169 T HN 0.184 nan 8.240 nan 0.000 0.459 170 V N 4.414 124.158 119.914 -0.283 0.000 2.531 170 V HA 0.456 4.576 4.120 0.000 0.000 0.301 170 V C 0.516 176.531 176.094 -0.132 0.000 1.034 170 V CA -1.010 61.192 62.300 -0.163 0.000 0.865 170 V CB 1.545 33.311 31.823 -0.096 0.000 0.995 170 V HN 0.964 nan 8.190 nan 0.000 0.424 171 N N 3.650 122.261 118.700 -0.149 0.000 2.727 171 N HA -0.206 4.534 4.740 0.000 0.000 0.249 171 N C 1.049 176.433 175.510 -0.211 0.000 1.048 171 N CA 1.885 54.721 53.050 -0.358 0.000 0.714 171 N CB -1.056 37.087 38.487 -0.574 0.000 0.959 171 N HN 1.738 nan 8.380 nan 0.000 0.544 172 G N -1.643 107.040 108.800 -0.196 0.000 2.234 172 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 172 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 172 G C -0.069 174.451 174.900 -0.633 0.000 0.987 172 G CA 0.804 45.688 45.100 -0.360 0.000 0.625 172 G HN 0.781 nan 8.290 nan 0.000 0.532 173 H N -0.251 118.755 119.070 -0.107 0.000 2.928 173 H HA 0.349 4.905 4.556 0.000 0.000 0.371 173 H C -0.153 175.111 175.328 -0.106 0.000 1.186 173 H CA -0.670 55.319 56.048 -0.098 0.000 1.134 173 H CB 1.117 30.830 29.762 -0.081 0.000 1.824 173 H HN 0.208 nan 8.280 nan 0.000 0.554 174 N N 1.107 119.835 118.700 0.046 0.000 2.454 174 N HA 0.062 4.802 4.740 0.000 0.000 0.254 174 N C -0.399 175.137 175.510 0.044 0.000 1.228 174 N CA 0.325 53.382 53.050 0.012 0.000 0.900 174 N CB 0.624 39.121 38.487 0.016 0.000 1.089 174 N HN 0.598 nan 8.380 nan 0.000 0.449 175 C N 1.040 120.375 119.300 0.058 0.000 2.994 175 C HA 0.547 5.007 4.460 0.000 0.000 0.304 175 C C -0.100 174.980 174.990 0.151 0.000 1.273 175 C CA -1.099 57.965 59.018 0.077 0.000 1.537 175 C CB 1.008 28.775 27.740 0.044 0.000 2.001 175 C HN 0.773 nan 8.230 nan 0.000 0.471 176 E N 0.934 121.218 120.200 0.141 0.000 2.249 176 E HA 0.640 4.990 4.350 0.000 0.000 0.280 176 E C -1.206 175.501 176.600 0.179 0.000 1.016 176 E CA -0.385 56.124 56.400 0.181 0.000 0.830 176 E CB 1.383 31.180 29.700 0.161 0.000 1.081 176 E HN 0.655 nan 8.360 nan 0.000 0.395 177 V N 5.026 125.056 119.914 0.192 0.000 2.531 177 V HA 0.532 4.652 4.120 0.000 0.000 0.301 177 V C -0.365 175.799 176.094 0.117 0.000 1.034 177 V CA -0.718 61.646 62.300 0.106 0.000 0.865 177 V CB 1.681 33.443 31.823 -0.103 0.000 0.995 177 V HN 0.721 nan 8.190 nan 0.000 0.424 178 R N 2.249 122.843 120.500 0.156 0.000 2.836 178 R HA 0.565 4.905 4.340 0.000 0.000 0.269 178 R C -0.829 175.538 176.300 0.112 0.000 1.010 178 R CA -1.013 55.153 56.100 0.110 0.000 0.930 178 R CB 1.939 32.289 30.300 0.084 0.000 1.218 178 R HN 0.561 nan 8.270 nan 0.000 0.473 179 K N 1.012 121.450 120.400 0.062 0.000 2.401 179 K HA 0.256 4.576 4.320 0.000 0.000 0.278 179 K C -0.289 176.373 176.600 0.103 0.000 1.018 179 K CA -0.044 56.283 56.287 0.067 0.000 0.981 179 K CB 0.850 33.365 32.500 0.026 0.000 0.933 179 K HN 0.606 nan 8.250 nan 0.000 0.477 180 A N 4.333 127.249 122.820 0.160 0.000 2.450 180 A HA 0.248 4.568 4.320 0.000 0.000 0.255 180 A C -0.185 177.453 177.584 0.090 0.000 1.096 180 A CA -0.294 51.874 52.037 0.217 0.000 0.778 180 A CB 0.038 19.213 19.000 0.293 0.000 1.031 180 A HN 0.643 nan 8.150 nan 0.000 0.494 181 L N 2.502 123.758 121.223 0.056 0.000 2.325 181 L HA 0.416 4.756 4.340 0.000 0.000 0.278 181 L C 1.031 177.894 176.870 -0.011 0.000 1.023 181 L CA -0.613 54.224 54.840 -0.004 0.000 0.811 181 L CB 2.017 44.050 42.059 -0.044 0.000 1.249 181 L HN 0.932 nan 8.230 nan 0.000 0.431 182 S N 1.165 116.849 115.700 -0.027 0.000 2.596 182 S HA 0.060 4.530 4.470 0.000 0.000 0.260 182 S C 0.959 175.540 174.600 -0.033 0.000 1.336 182 S CA -0.342 57.836 58.200 -0.037 0.000 0.993 182 S CB 1.055 64.233 63.200 -0.036 0.000 0.923 182 S HN 0.694 nan 8.310 nan 0.000 0.567 183 K N 0.581 120.962 120.400 -0.031 0.000 2.074 183 K HA -0.186 4.134 4.320 0.000 0.000 0.209 183 K C 2.364 178.948 176.600 -0.026 0.000 1.048 183 K CA 1.991 58.264 56.287 -0.023 0.000 0.926 183 K CB -0.332 32.158 32.500 -0.017 0.000 0.713 183 K HN 0.744 nan 8.250 nan 0.000 0.444 184 Q N -0.271 119.513 119.800 -0.026 0.000 2.137 184 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 184 Q C 1.871 177.852 176.000 -0.031 0.000 0.960 184 Q CA 1.375 57.162 55.803 -0.026 0.000 0.847 184 Q CB 0.131 28.856 28.738 -0.023 0.000 0.915 184 Q HN 0.427 nan 8.270 nan 0.000 0.448 185 E N -0.021 120.158 120.200 -0.034 0.000 2.150 185 E HA -0.143 4.207 4.350 0.000 0.000 0.193 185 E C 1.952 178.522 176.600 -0.049 0.000 0.985 185 E CA 0.700 57.076 56.400 -0.040 0.000 0.814 185 E CB 0.087 29.764 29.700 -0.039 0.000 0.752 185 E HN 0.295 nan 8.360 nan 0.000 0.466 186 M N 0.358 119.927 119.600 -0.052 0.000 2.086 186 M HA -0.103 4.377 4.480 0.000 0.000 0.261 186 M C 2.483 178.747 176.300 -0.059 0.000 1.067 186 M CA 1.281 56.541 55.300 -0.067 0.000 1.116 186 M CB -0.981 31.578 32.600 -0.068 0.000 1.348 186 M HN 0.119 nan 8.290 nan 0.000 0.407 187 A N 0.420 123.213 122.820 -0.045 0.000 1.902 187 A HA -0.140 4.180 4.320 0.000 0.000 0.217 187 A C 2.334 179.895 177.584 -0.037 0.000 1.181 187 A CA 2.394 54.408 52.037 -0.038 0.000 0.623 187 A CB -0.960 18.023 19.000 -0.029 0.000 0.818 187 A HN 0.620 nan 8.150 nan 0.000 0.443 188 S N -0.551 115.127 115.700 -0.037 0.000 2.515 188 S HA 0.277 4.747 4.470 0.000 0.000 0.231 188 S C 1.693 176.269 174.600 -0.041 0.000 0.987 188 S CA 0.957 59.136 58.200 -0.035 0.000 0.936 188 S CB -0.222 62.959 63.200 -0.032 0.000 0.766 188 S HN 0.814 nan 8.310 nan 0.000 0.528 189 A N 1.041 123.831 122.820 -0.049 0.000 2.132 189 A HA 0.431 4.751 4.320 0.000 0.000 0.213 189 A C 1.455 179.005 177.584 -0.057 0.000 1.154 189 A CA 0.028 52.030 52.037 -0.057 0.000 0.753 189 A CB -0.342 18.616 19.000 -0.070 0.000 0.826 189 A HN 0.455 nan 8.150 nan 0.000 0.469 190 S N 0.000 115.668 115.700 -0.053 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 190 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517