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 1vp8_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXEKKIVYFN KPGRENTEET LRLAVERAKE LGIKHLVVAS SYGDTAXKAL DATA SEQUENCE EXAEGLEVVV VTYHTGFVRE GENTXPPEVE EELRKRGAKI VRQSHILSGL DATA SEQUENCE ERSISRKLGG VSRTEAIAEA LRSLFGHGLK VCVEITIXAA DSGAIPIEEV DATA SEQUENCE VAVGGRSRGA DTAVVIRPAH XNNFFDAEIK EIICXPRNKR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.326 175.328 -0.003 0.000 0.993 0 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 0 H CB 0.000 29.762 29.762 0.000 0.000 1.292 3 K N 0.638 121.027 120.400 -0.017 0.000 2.444 3 K HA 0.572 4.891 4.320 -0.001 0.000 0.252 3 K C -0.315 176.261 176.600 -0.040 0.000 0.993 3 K CA -1.207 55.064 56.287 -0.028 0.000 0.847 3 K CB 2.953 35.434 32.500 -0.031 0.000 1.340 3 K HN 0.283 nan 8.250 nan 0.000 0.446 4 K N 1.902 122.270 120.400 -0.052 0.000 2.270 4 K HA 0.319 4.638 4.320 -0.001 0.000 0.276 4 K C -0.852 175.673 176.600 -0.125 0.000 1.023 4 K CA -0.257 55.983 56.287 -0.078 0.000 0.955 4 K CB 0.592 33.049 32.500 -0.071 0.000 0.975 4 K HN 0.571 nan 8.250 nan 0.000 0.471 5 I N 3.761 124.214 120.570 -0.196 0.000 2.608 5 I HA 0.306 4.476 4.170 -0.001 0.000 0.295 5 I C -1.500 174.313 176.117 -0.506 0.000 1.049 5 I CA -1.020 60.067 61.300 -0.354 0.000 1.063 5 I CB 2.011 39.767 38.000 -0.407 0.000 1.248 5 I HN 0.349 nan 8.210 nan 0.000 0.424 6 V N 7.432 127.007 119.914 -0.565 0.000 2.417 6 V HA 0.384 4.504 4.120 -0.001 0.000 0.291 6 V C -1.141 174.454 176.094 -0.832 0.000 1.024 6 V CA -0.437 61.514 62.300 -0.582 0.000 0.861 6 V CB 1.267 32.824 31.823 -0.443 0.000 0.985 6 V HN 0.487 nan 8.190 nan 0.000 0.436 7 Y N 4.329 124.412 120.300 -0.361 0.000 2.331 7 Y HA 0.633 5.182 4.550 -0.001 0.000 0.338 7 Y C -0.100 175.625 175.900 -0.291 0.000 0.992 7 Y CA -1.024 56.889 58.100 -0.311 0.000 1.121 7 Y CB 1.037 39.426 38.460 -0.120 0.000 1.184 7 Y HN 0.484 nan 8.280 nan 0.000 0.469 8 F N 2.046 122.098 119.950 0.170 0.000 2.379 8 F HA 0.292 4.819 4.527 -0.000 0.000 0.332 8 F C 1.324 177.182 175.800 0.096 0.000 1.096 8 F CA -0.829 57.233 58.000 0.102 0.000 1.105 8 F CB 0.729 39.773 39.000 0.074 0.000 1.189 8 F HN 0.501 nan 8.300 nan 0.000 0.515 9 N N 0.488 119.346 118.700 0.263 0.000 2.244 9 N HA -0.085 4.655 4.740 -0.001 0.000 0.183 9 N C 0.017 175.606 175.510 0.131 0.000 1.016 9 N CA 0.720 53.862 53.050 0.153 0.000 0.866 9 N CB 0.092 38.645 38.487 0.110 0.000 0.980 9 N HN 0.220 nan 8.380 nan 0.000 0.430 10 K N 0.521 121.006 120.400 0.141 0.000 2.385 10 K HA 0.459 4.779 4.320 -0.001 0.000 0.248 10 K C -2.550 174.114 176.600 0.108 0.000 0.955 10 K CA -1.611 54.733 56.287 0.095 0.000 0.816 10 K CB 2.594 35.124 32.500 0.049 0.000 1.250 10 K HN 0.009 nan 8.250 nan 0.000 0.434 11 P HA 0.536 nan 4.420 nan 0.000 0.276 11 P C 0.431 177.746 177.300 0.025 0.000 1.261 11 P CA 0.441 63.594 63.100 0.088 0.000 0.800 11 P CB 0.818 32.575 31.700 0.096 0.000 1.066 12 G N 0.162 108.967 108.800 0.009 0.000 2.526 12 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.250 12 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.250 12 G C 0.705 175.566 174.900 -0.066 0.000 1.289 12 G CA 0.036 45.124 45.100 -0.020 0.000 0.947 12 G HN 0.590 nan 8.290 nan 0.000 0.517 13 R N 0.629 121.095 120.500 -0.056 0.000 2.152 13 R HA -0.047 4.293 4.340 -0.001 0.000 0.232 13 R C 2.322 178.565 176.300 -0.095 0.000 1.117 13 R CA 2.115 58.176 56.100 -0.066 0.000 0.981 13 R CB -0.343 29.930 30.300 -0.045 0.000 0.870 13 R HN 0.709 nan 8.270 nan 0.000 0.451 14 E N -0.027 120.111 120.200 -0.104 0.000 2.265 14 E HA -0.138 4.211 4.350 -0.001 0.000 0.196 14 E C 0.924 177.406 176.600 -0.196 0.000 0.996 14 E CA 0.825 57.154 56.400 -0.119 0.000 0.832 14 E CB -0.008 29.630 29.700 -0.104 0.000 0.756 14 E HN 0.375 nan 8.360 nan 0.000 0.491 15 N N 0.176 118.692 118.700 -0.305 0.000 2.383 15 N HA 0.008 4.747 4.740 -0.001 0.000 0.192 15 N C 1.006 176.301 175.510 -0.357 0.000 1.141 15 N CA 0.440 53.151 53.050 -0.565 0.000 0.851 15 N CB 0.354 38.198 38.487 -1.072 0.000 0.976 15 N HN 0.097 nan 8.380 nan 0.000 0.465 16 T N 1.066 115.505 114.554 -0.190 0.000 2.674 16 T HA -0.155 4.195 4.350 -0.001 0.000 0.265 16 T C 1.770 176.426 174.700 -0.073 0.000 1.039 16 T CA 1.086 63.122 62.100 -0.107 0.000 1.150 16 T CB 0.012 68.836 68.868 -0.073 0.000 0.864 16 T HN 0.357 nan 8.240 nan 0.000 0.427 17 E N 0.363 120.522 120.200 -0.068 0.000 2.072 17 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 17 E C 2.241 178.834 176.600 -0.011 0.000 0.985 17 E CA 1.076 57.455 56.400 -0.034 0.000 0.801 17 E CB 0.007 29.689 29.700 -0.029 0.000 0.750 17 E HN 0.341 nan 8.360 nan 0.000 0.452 18 E N -0.134 120.056 120.200 -0.017 0.000 2.106 18 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 18 E C 1.877 178.558 176.600 0.134 0.000 0.984 18 E CA 1.792 58.232 56.400 0.066 0.000 0.806 18 E CB -0.294 29.478 29.700 0.119 0.000 0.750 18 E HN 0.145 nan 8.360 nan 0.000 0.458 19 T N 0.911 115.534 114.554 0.114 0.000 2.684 19 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 19 T C 1.827 176.576 174.700 0.082 0.000 1.036 19 T CA 1.498 63.698 62.100 0.167 0.000 1.148 19 T CB -0.321 68.615 68.868 0.115 0.000 0.863 19 T HN 0.132 nan 8.240 nan 0.000 0.436 20 L N 0.345 121.591 121.223 0.038 0.000 2.046 20 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 20 L C 2.886 179.770 176.870 0.022 0.000 1.077 20 L CA 1.333 56.186 54.840 0.021 0.000 0.747 20 L CB -0.486 41.576 42.059 0.005 0.000 0.896 20 L HN 0.167 nan 8.230 nan 0.000 0.432 21 R N 0.540 121.057 120.500 0.028 0.000 2.083 21 R HA -0.175 4.164 4.340 -0.001 0.000 0.237 21 R C 2.320 178.634 176.300 0.023 0.000 1.137 21 R CA 1.500 57.614 56.100 0.023 0.000 0.951 21 R CB -0.218 30.098 30.300 0.027 0.000 0.851 21 R HN 0.305 nan 8.270 nan 0.000 0.434 22 L N 0.019 121.265 121.223 0.038 0.000 2.093 22 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 22 L C 2.707 179.583 176.870 0.010 0.000 1.085 22 L CA 1.080 55.933 54.840 0.022 0.000 0.755 22 L CB -0.499 41.579 42.059 0.031 0.000 0.904 22 L HN 0.305 nan 8.230 nan 0.000 0.435 23 A N -0.095 122.737 122.820 0.020 0.000 1.877 23 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 23 A C 2.340 179.926 177.584 0.003 0.000 1.186 23 A CA 1.887 53.930 52.037 0.011 0.000 0.620 23 A CB -0.876 18.134 19.000 0.017 0.000 0.822 23 A HN 0.167 nan 8.150 nan 0.000 0.443 24 V N 0.168 120.085 119.914 0.003 0.000 2.343 24 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 24 V C 2.537 178.628 176.094 -0.006 0.000 1.051 24 V CA 2.346 64.644 62.300 -0.003 0.000 1.036 24 V CB -0.789 31.033 31.823 -0.003 0.000 0.654 24 V HN 0.792 nan 8.190 nan 0.000 0.451 25 E N 0.370 120.568 120.200 -0.004 0.000 2.049 25 E HA -0.330 4.020 4.350 -0.001 0.000 0.198 25 E C 2.384 178.977 176.600 -0.012 0.000 1.007 25 E CA 1.852 58.248 56.400 -0.008 0.000 0.809 25 E CB -0.103 29.593 29.700 -0.007 0.000 0.749 25 E HN 0.369 nan 8.360 nan 0.000 0.450 26 R N 0.558 121.050 120.500 -0.013 0.000 2.075 26 R HA -0.039 4.301 4.340 -0.001 0.000 0.232 26 R C 2.075 178.367 176.300 -0.014 0.000 1.126 26 R CA 1.728 57.818 56.100 -0.017 0.000 0.963 26 R CB -0.919 29.369 30.300 -0.021 0.000 0.858 26 R HN 0.257 nan 8.270 nan 0.000 0.435 27 A N 0.157 122.970 122.820 -0.011 0.000 1.917 27 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 27 A C 2.252 179.828 177.584 -0.013 0.000 1.182 27 A CA 2.047 54.078 52.037 -0.010 0.000 0.633 27 A CB -0.548 18.447 19.000 -0.008 0.000 0.819 27 A HN 0.287 nan 8.150 nan 0.000 0.448 28 K N -0.558 119.833 120.400 -0.014 0.000 2.097 28 K HA -0.076 4.244 4.320 -0.001 0.000 0.205 28 K C 1.919 178.510 176.600 -0.014 0.000 1.050 28 K CA 1.449 57.726 56.287 -0.016 0.000 0.938 28 K CB -0.561 31.930 32.500 -0.015 0.000 0.718 28 K HN 0.812 nan 8.250 nan 0.000 0.442 29 E N 0.341 120.533 120.200 -0.013 0.000 2.118 29 E HA -0.095 4.254 4.350 -0.001 0.000 0.195 29 E C 1.855 178.447 176.600 -0.013 0.000 0.992 29 E CA 1.291 57.683 56.400 -0.013 0.000 0.804 29 E CB -0.140 29.551 29.700 -0.014 0.000 0.741 29 E HN 0.292 nan 8.360 nan 0.000 0.458 30 L N -0.877 120.339 121.223 -0.012 0.000 2.567 30 L HA 0.169 4.508 4.340 -0.001 0.000 0.225 30 L C 1.282 178.147 176.870 -0.010 0.000 1.119 30 L CA 0.266 55.099 54.840 -0.011 0.000 0.871 30 L CB 0.220 42.273 42.059 -0.011 0.000 1.036 30 L HN 0.284 nan 8.230 nan 0.000 0.459 31 G N 1.209 110.002 108.800 -0.012 0.000 2.160 31 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.251 31 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.251 31 G C 0.233 175.126 174.900 -0.012 0.000 1.008 31 G CA -0.132 44.960 45.100 -0.013 0.000 0.724 31 G HN 0.280 nan 8.290 nan 0.000 0.514 32 I N -0.143 120.422 120.570 -0.010 0.000 2.634 32 I HA 0.449 4.619 4.170 -0.001 0.000 0.284 32 I C 1.613 177.713 176.117 -0.029 0.000 1.124 32 I CA 0.761 62.061 61.300 -0.000 0.000 1.417 32 I CB 0.990 38.995 38.000 0.009 0.000 1.396 32 I HN 0.231 nan 8.210 nan 0.000 0.571 33 K N 4.586 124.954 120.400 -0.052 0.000 2.335 33 K HA 0.128 4.447 4.320 -0.001 0.000 0.195 33 K C 0.311 176.714 176.600 -0.330 0.000 1.058 33 K CA 0.681 56.842 56.287 -0.211 0.000 0.988 33 K CB -0.213 32.081 32.500 -0.342 0.000 0.880 33 K HN 0.739 nan 8.250 nan 0.000 0.513 34 H N -1.141 117.921 119.070 -0.014 0.000 2.469 34 H HA 0.616 5.171 4.556 -0.001 0.000 0.342 34 H C -1.333 173.986 175.328 -0.016 0.000 1.115 34 H CA -1.021 55.018 56.048 -0.014 0.000 1.204 34 H CB 1.905 31.658 29.762 -0.015 0.000 1.492 34 H HN 0.160 nan 8.280 nan 0.000 0.499 35 L N 4.099 125.376 121.223 0.090 0.000 2.316 35 L HA 0.429 4.769 4.340 -0.001 0.000 0.280 35 L C -1.318 175.578 176.870 0.043 0.000 1.006 35 L CA -0.617 54.251 54.840 0.045 0.000 0.836 35 L CB 0.991 43.060 42.059 0.017 0.000 1.221 35 L HN 0.469 nan 8.230 nan 0.000 0.418 36 V N 5.886 125.816 119.914 0.027 0.000 2.370 36 V HA 0.541 4.661 4.120 -0.001 0.000 0.279 36 V C -0.318 175.772 176.094 -0.007 0.000 1.029 36 V CA -0.597 61.708 62.300 0.008 0.000 0.870 36 V CB 1.510 33.329 31.823 -0.006 0.000 0.984 36 V HN 0.542 nan 8.190 nan 0.000 0.451 37 V N 5.029 124.933 119.914 -0.016 0.000 2.588 37 V HA 0.846 4.966 4.120 -0.001 0.000 0.304 37 V C 0.306 176.370 176.094 -0.051 0.000 1.042 37 V CA -0.452 61.832 62.300 -0.027 0.000 0.877 37 V CB 1.889 33.699 31.823 -0.022 0.000 0.996 37 V HN 1.044 nan 8.190 nan 0.000 0.425 38 A N 4.766 127.548 122.820 -0.064 0.000 2.409 38 A HA 0.722 5.042 4.320 -0.001 0.000 0.262 38 A C 0.150 177.657 177.584 -0.129 0.000 1.113 38 A CA 0.228 52.200 52.037 -0.109 0.000 0.790 38 A CB 0.747 19.682 19.000 -0.110 0.000 1.046 38 A HN 1.211 nan 8.150 nan 0.000 0.496 39 S N 1.616 117.210 115.700 -0.178 0.000 2.750 39 S HA 0.394 4.864 4.470 -0.001 0.000 0.276 39 S C 0.763 175.171 174.600 -0.319 0.000 1.165 39 S CA -0.252 57.836 58.200 -0.187 0.000 1.047 39 S CB 1.169 64.305 63.200 -0.107 0.000 1.056 39 S HN 0.693 nan 8.310 nan 0.000 0.481 40 S N 3.237 118.654 115.700 -0.472 0.000 2.362 40 S HA 0.037 4.507 4.470 -0.001 0.000 0.221 40 S C 0.691 174.890 174.600 -0.669 0.000 1.032 40 S CA 1.062 58.730 58.200 -0.886 0.000 0.973 40 S CB -0.226 62.266 63.200 -1.180 0.000 0.849 40 S HN 0.858 nan 8.310 nan 0.000 0.465 41 Y N -0.248 119.935 120.300 -0.195 0.000 2.444 41 Y HA 0.425 4.975 4.550 -0.001 0.000 0.252 41 Y C 1.832 177.688 175.900 -0.073 0.000 1.091 41 Y CA 0.149 58.192 58.100 -0.095 0.000 1.276 41 Y CB 0.711 39.135 38.460 -0.060 0.000 1.170 41 Y HN 0.364 nan 8.280 nan 0.000 0.517 42 G N -0.367 108.451 108.800 0.031 0.000 2.296 42 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.188 42 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.188 42 G C 0.781 175.683 174.900 0.003 0.000 1.000 42 G CA 0.385 45.487 45.100 0.003 0.000 0.672 42 G HN 0.325 nan 8.290 nan 0.000 0.483 43 D N 1.068 121.476 120.400 0.014 0.000 2.084 43 D HA -0.048 4.592 4.640 -0.001 0.000 0.194 43 D C 2.449 178.740 176.300 -0.014 0.000 0.990 43 D CA 2.409 56.408 54.000 -0.002 0.000 0.826 43 D CB -0.267 40.532 40.800 -0.003 0.000 0.971 43 D HN 0.331 nan 8.370 nan 0.000 0.453 44 T N 0.509 115.049 114.554 -0.022 0.000 2.821 44 T HA 0.081 4.430 4.350 -0.001 0.000 0.267 44 T C 1.120 175.804 174.700 -0.026 0.000 1.046 44 T CA 0.896 62.979 62.100 -0.028 0.000 1.139 44 T CB -0.491 68.354 68.868 -0.038 0.000 0.871 44 T HN 0.340 nan 8.240 nan 0.000 0.454 48 A N 1.798 124.611 122.820 -0.012 0.000 1.883 48 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 48 A C 2.132 179.711 177.584 -0.009 0.000 1.186 48 A CA 1.842 53.873 52.037 -0.010 0.000 0.624 48 A CB -0.667 18.327 19.000 -0.010 0.000 0.822 48 A HN 0.206 nan 8.150 nan 0.000 0.444 49 L N -0.356 120.861 121.223 -0.009 0.000 2.046 49 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 49 L C 1.703 178.568 176.870 -0.008 0.000 1.077 49 L CA 0.836 55.671 54.840 -0.008 0.000 0.747 49 L CB -0.654 41.401 42.059 -0.007 0.000 0.896 49 L HN 0.337 nan 8.230 nan 0.000 0.432 53 E N -1.108 119.084 120.200 -0.014 0.000 2.297 53 E HA -0.095 4.255 4.350 -0.001 0.000 0.228 53 E C 1.843 178.431 176.600 -0.021 0.000 1.213 53 E CA 1.612 58.003 56.400 -0.016 0.000 0.712 53 E CB -2.518 27.174 29.700 -0.014 0.000 1.202 53 E HN 2.617 nan 8.360 nan 0.000 0.376 54 G N -1.830 106.955 108.800 -0.024 0.000 2.217 54 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.246 54 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.246 54 G C 0.352 175.224 174.900 -0.046 0.000 0.990 54 G CA 0.017 45.098 45.100 -0.032 0.000 0.627 54 G HN 0.687 nan 8.290 nan 0.000 0.522 55 L N 1.149 122.344 121.223 -0.046 0.000 2.467 55 L HA 0.348 4.688 4.340 -0.001 0.000 0.270 55 L C 1.023 177.853 176.870 -0.066 0.000 1.205 55 L CA -0.283 54.518 54.840 -0.065 0.000 0.828 55 L CB 0.612 42.645 42.059 -0.045 0.000 1.101 55 L HN 0.203 nan 8.230 nan 0.000 0.479 56 E N 2.031 122.168 120.200 -0.106 0.000 2.223 56 E HA 0.191 4.540 4.350 -0.001 0.000 0.282 56 E C -1.310 175.289 176.600 -0.002 0.000 1.046 56 E CA -0.464 55.896 56.400 -0.067 0.000 0.857 56 E CB 1.293 30.918 29.700 -0.125 0.000 1.055 56 E HN 0.266 nan 8.360 nan 0.000 0.409 57 V N 5.277 125.198 119.914 0.012 0.000 2.407 57 V HA 0.188 4.308 4.120 -0.001 0.000 0.278 57 V C 0.014 176.129 176.094 0.035 0.000 1.037 57 V CA -0.688 61.624 62.300 0.021 0.000 0.900 57 V CB 1.568 33.394 31.823 0.005 0.000 0.983 57 V HN 0.432 nan 8.190 nan 0.000 0.459 58 V N 6.181 126.120 119.914 0.042 0.000 2.334 58 V HA 0.342 4.462 4.120 -0.001 0.000 0.281 58 V C -0.032 176.065 176.094 0.004 0.000 1.016 58 V CA -0.554 61.764 62.300 0.031 0.000 0.832 58 V CB 1.682 33.528 31.823 0.038 0.000 0.999 58 V HN 0.615 nan 8.190 nan 0.000 0.439 59 V N 6.126 126.037 119.914 -0.006 0.000 2.432 59 V HA 0.366 4.486 4.120 -0.001 0.000 0.275 59 V C 0.063 176.138 176.094 -0.033 0.000 1.043 59 V CA -0.397 61.888 62.300 -0.025 0.000 0.925 59 V CB 1.699 33.505 31.823 -0.027 0.000 0.985 59 V HN 0.596 nan 8.190 nan 0.000 0.466 60 V N 4.557 124.439 119.914 -0.052 0.000 2.357 60 V HA 0.464 4.584 4.120 -0.001 0.000 0.284 60 V C 0.302 176.333 176.094 -0.105 0.000 1.018 60 V CA -0.110 62.154 62.300 -0.060 0.000 0.841 60 V CB 1.596 33.382 31.823 -0.061 0.000 0.991 60 V HN 0.960 nan 8.190 nan 0.000 0.437 61 T N 3.323 117.827 114.554 -0.083 0.000 2.919 61 T HA 0.575 4.925 4.350 -0.001 0.000 0.282 61 T C -0.633 174.055 174.700 -0.020 0.000 1.020 61 T CA -0.356 61.663 62.100 -0.135 0.000 0.994 61 T CB 0.778 69.579 68.868 -0.112 0.000 1.180 61 T HN 0.358 nan 8.240 nan 0.000 0.566 62 Y N 2.231 122.446 120.300 -0.142 0.000 2.480 62 Y HA 0.199 4.749 4.550 -0.001 0.000 0.338 62 Y C 1.143 177.105 175.900 0.102 0.000 1.220 62 Y CA -0.762 57.316 58.100 -0.036 0.000 1.430 62 Y CB -0.301 37.974 38.460 -0.309 0.000 1.311 62 Y HN 0.707 nan 8.280 nan 0.000 0.575 63 H N -1.339 117.966 119.070 0.393 0.000 2.972 63 H HA 0.160 4.715 4.556 -0.001 0.000 0.343 63 H C -0.093 175.296 175.328 0.102 0.000 1.054 63 H CA -0.439 55.695 56.048 0.144 0.000 1.412 63 H CB -0.060 29.705 29.762 0.005 0.000 1.385 63 H HN 0.526 nan 8.280 nan 0.000 0.600 64 T N 3.502 118.172 114.554 0.195 0.000 2.908 64 T HA 0.273 4.623 4.350 -0.001 0.000 0.301 64 T C 1.501 176.296 174.700 0.160 0.000 1.019 64 T CA 1.140 63.313 62.100 0.123 0.000 1.152 64 T CB 0.085 69.014 68.868 0.103 0.000 0.966 64 T HN 1.137 nan 8.240 nan 0.000 0.540 65 G N 2.307 111.133 108.800 0.044 0.000 2.175 65 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 65 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 65 G C 0.623 175.452 174.900 -0.117 0.000 0.982 65 G CA 0.280 45.395 45.100 0.024 0.000 0.641 65 G HN 0.710 nan 8.290 nan 0.000 0.527 66 F N 1.099 120.696 119.950 -0.587 0.000 2.126 66 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 66 F C 2.397 177.971 175.800 -0.376 0.000 1.096 66 F CA 2.874 60.398 58.000 -0.794 0.000 1.255 66 F CB -0.041 38.312 39.000 -1.079 0.000 0.997 66 F HN 0.122 nan 8.300 nan 0.000 0.479 67 V N -0.593 119.217 119.914 -0.172 0.000 2.521 67 V HA 0.119 4.239 4.120 -0.001 0.000 0.239 67 V C 0.540 176.571 176.094 -0.106 0.000 1.053 67 V CA 0.739 62.954 62.300 -0.142 0.000 1.073 67 V CB -0.268 31.580 31.823 0.042 0.000 0.746 67 V HN 0.004 nan 8.190 nan 0.000 0.476 68 R N 0.832 121.302 120.500 -0.050 0.000 2.621 68 R HA 0.373 4.713 4.340 -0.001 0.000 0.284 68 R C -0.621 175.669 176.300 -0.016 0.000 0.998 68 R CA -0.531 55.551 56.100 -0.030 0.000 0.895 68 R CB 2.002 32.300 30.300 -0.003 0.000 1.195 68 R HN 0.550 nan 8.270 nan 0.000 0.450 69 E N 1.174 121.366 120.200 -0.013 0.000 2.452 69 E HA 0.122 4.472 4.350 -0.001 0.000 0.261 69 E C 0.532 177.140 176.600 0.014 0.000 0.987 69 E CA 0.514 56.917 56.400 0.004 0.000 0.926 69 E CB 0.404 30.104 29.700 0.001 0.000 0.934 69 E HN 0.785 nan 8.360 nan 0.000 0.452 70 G N 2.545 111.360 108.800 0.026 0.000 2.184 70 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.264 70 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.264 70 G C -0.171 174.747 174.900 0.030 0.000 0.975 70 G CA 0.511 45.628 45.100 0.027 0.000 0.642 70 G HN 0.634 nan 8.290 nan 0.000 0.536 71 E N -0.184 120.034 120.200 0.030 0.000 2.227 71 E HA 0.513 4.862 4.350 -0.001 0.000 0.268 71 E C -0.450 176.174 176.600 0.040 0.000 0.907 71 E CA -0.790 55.630 56.400 0.034 0.000 0.786 71 E CB 1.166 30.887 29.700 0.035 0.000 1.191 71 E HN 0.380 nan 8.360 nan 0.000 0.411 72 N N 0.460 119.186 118.700 0.043 0.000 2.405 72 N HA 0.241 4.981 4.740 -0.001 0.000 0.299 72 N C -0.440 175.094 175.510 0.039 0.000 1.075 72 N CA -0.497 52.577 53.050 0.040 0.000 0.884 72 N CB 1.458 39.965 38.487 0.033 0.000 1.194 72 N HN 0.436 nan 8.380 nan 0.000 0.491 76 P HA -0.182 nan 4.420 nan 0.000 0.216 76 P C 1.336 178.646 177.300 0.017 0.000 1.150 76 P CA 1.635 64.747 63.100 0.020 0.000 0.843 76 P CB 0.249 31.960 31.700 0.019 0.000 0.787 77 E N -0.228 119.983 120.200 0.018 0.000 2.153 77 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 77 E C 1.865 178.473 176.600 0.013 0.000 0.988 77 E CA 1.290 57.698 56.400 0.014 0.000 0.811 77 E CB -1.381 28.328 29.700 0.014 0.000 0.746 77 E HN 0.108 nan 8.360 nan 0.000 0.466 78 V N 1.783 121.707 119.914 0.017 0.000 2.323 78 V HA -0.214 3.905 4.120 -0.001 0.000 0.244 78 V C 2.603 178.702 176.094 0.008 0.000 1.041 78 V CA 2.033 64.341 62.300 0.014 0.000 1.025 78 V CB -0.632 31.204 31.823 0.022 0.000 0.656 78 V HN 0.283 nan 8.190 nan 0.000 0.451 79 E N 0.173 120.378 120.200 0.009 0.000 2.085 79 E HA -0.313 4.037 4.350 -0.001 0.000 0.194 79 E C 2.261 178.864 176.600 0.006 0.000 0.994 79 E CA 1.809 58.212 56.400 0.005 0.000 0.801 79 E CB -0.106 29.598 29.700 0.007 0.000 0.743 79 E HN 0.717 nan 8.360 nan 0.000 0.453 80 E N 0.173 120.377 120.200 0.008 0.000 2.077 80 E HA -0.279 4.071 4.350 -0.001 0.000 0.193 80 E C 1.991 178.594 176.600 0.005 0.000 0.989 80 E CA 1.508 57.912 56.400 0.007 0.000 0.800 80 E CB -0.042 29.662 29.700 0.008 0.000 0.746 80 E HN 0.120 nan 8.360 nan 0.000 0.452 81 E N 0.587 120.789 120.200 0.005 0.000 2.072 81 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 81 E C 2.117 178.718 176.600 0.001 0.000 0.985 81 E CA 1.090 57.492 56.400 0.003 0.000 0.801 81 E CB -0.263 29.439 29.700 0.003 0.000 0.750 81 E HN 0.362 nan 8.360 nan 0.000 0.452 82 L N -0.093 121.130 121.223 0.001 0.000 2.046 82 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 82 L C 2.694 179.564 176.870 0.001 0.000 1.077 82 L CA 1.562 56.401 54.840 -0.001 0.000 0.747 82 L CB -0.390 41.667 42.059 -0.003 0.000 0.896 82 L HN 0.092 nan 8.230 nan 0.000 0.432 83 R N 0.068 120.570 120.500 0.003 0.000 2.075 83 R HA -0.131 4.209 4.340 -0.001 0.000 0.232 83 R C 2.328 178.630 176.300 0.003 0.000 1.126 83 R CA 1.091 57.194 56.100 0.004 0.000 0.963 83 R CB -0.185 30.118 30.300 0.006 0.000 0.858 83 R HN 0.319 nan 8.270 nan 0.000 0.435 84 K N 0.399 120.801 120.400 0.003 0.000 2.152 84 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 84 K C 1.837 178.437 176.600 0.001 0.000 1.048 84 K CA 1.217 57.505 56.287 0.002 0.000 0.933 84 K CB -0.039 32.462 32.500 0.002 0.000 0.721 84 K HN 0.150 nan 8.250 nan 0.000 0.447 85 R N -0.553 119.947 120.500 -0.000 0.000 2.310 85 R HA 0.023 4.363 4.340 -0.001 0.000 0.202 85 R C 0.846 177.144 176.300 -0.002 0.000 0.933 85 R CA 0.515 56.614 56.100 -0.002 0.000 1.054 85 R CB 0.484 30.782 30.300 -0.003 0.000 0.985 85 R HN 0.385 nan 8.270 nan 0.000 0.489 86 G N 0.153 108.953 108.800 0.000 0.000 2.144 86 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 86 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 86 G C 0.163 175.066 174.900 0.004 0.000 0.988 86 G CA -0.128 44.972 45.100 0.001 0.000 0.659 86 G HN 0.470 nan 8.290 nan 0.000 0.522 87 A N 0.067 122.890 122.820 0.004 0.000 2.407 87 A HA 0.658 4.977 4.320 -0.001 0.000 0.248 87 A C 0.608 178.200 177.584 0.012 0.000 1.082 87 A CA 0.289 52.330 52.037 0.007 0.000 0.785 87 A CB 0.448 19.450 19.000 0.002 0.000 1.020 87 A HN 0.391 nan 8.150 nan 0.000 0.489 88 K N 0.835 121.246 120.400 0.019 0.000 2.144 88 K HA 0.557 4.877 4.320 -0.001 0.000 0.270 88 K C -1.004 175.602 176.600 0.011 0.000 1.005 88 K CA 0.011 56.310 56.287 0.020 0.000 0.932 88 K CB 1.192 33.710 32.500 0.031 0.000 1.021 88 K HN 0.606 nan 8.250 nan 0.000 0.462 89 I N 2.579 123.155 120.570 0.009 0.000 2.418 89 I HA 0.202 4.372 4.170 -0.001 0.000 0.287 89 I C -0.775 175.347 176.117 0.009 0.000 1.008 89 I CA -1.059 60.243 61.300 0.004 0.000 1.104 89 I CB 1.916 39.918 38.000 0.003 0.000 1.264 89 I HN 0.182 nan 8.210 nan 0.000 0.438 90 V N 7.138 127.055 119.914 0.005 0.000 2.370 90 V HA 0.472 4.592 4.120 -0.001 0.000 0.283 90 V C -0.027 176.082 176.094 0.024 0.000 1.023 90 V CA -0.557 61.752 62.300 0.014 0.000 0.857 90 V CB 1.616 33.444 31.823 0.008 0.000 0.985 90 V HN 0.674 nan 8.190 nan 0.000 0.443 91 R N 5.009 125.536 120.500 0.044 0.000 2.468 91 R HA 0.627 4.967 4.340 -0.001 0.000 0.302 91 R C -0.737 175.621 176.300 0.097 0.000 1.041 91 R CA -0.372 55.773 56.100 0.076 0.000 0.899 91 R CB 1.416 31.756 30.300 0.066 0.000 1.167 91 R HN 0.960 nan 8.270 nan 0.000 0.483 92 Q N 1.367 121.252 119.800 0.142 0.000 2.738 92 Q HA 0.389 4.728 4.340 -0.001 0.000 0.301 92 Q C -1.274 174.846 176.000 0.200 0.000 0.901 92 Q CA -1.070 54.810 55.803 0.128 0.000 0.756 92 Q CB 0.969 29.754 28.738 0.079 0.000 1.463 92 Q HN 0.350 nan 8.270 nan 0.000 0.432 93 S N 0.639 116.393 115.700 0.090 0.000 2.558 93 S HA 0.005 4.475 4.470 -0.001 0.000 0.291 93 S C -0.576 174.145 174.600 0.202 0.000 1.306 93 S CA -0.101 58.107 58.200 0.013 0.000 1.056 93 S CB -0.307 62.849 63.200 -0.074 0.000 0.836 93 S HN 0.444 nan 8.310 nan 0.000 0.504 94 H N 1.578 120.675 119.070 0.045 0.000 2.944 94 H HA 0.121 4.676 4.556 -0.001 0.000 0.278 94 H C 0.711 176.047 175.328 0.013 0.000 1.083 94 H CA -0.572 55.521 56.048 0.075 0.000 1.479 94 H CB 0.264 30.120 29.762 0.158 0.000 1.486 94 H HN 0.407 nan 8.280 nan 0.000 0.493 95 I N 3.734 124.364 120.570 0.099 0.000 3.428 95 I HA -0.112 4.058 4.170 -0.001 0.000 0.286 95 I C 0.943 177.032 176.117 -0.046 0.000 1.287 95 I CA 0.719 62.026 61.300 0.012 0.000 1.396 95 I CB 0.124 38.123 38.000 -0.002 0.000 1.062 95 I HN 0.510 nan 8.210 nan 0.000 0.471 96 L N -0.215 120.995 121.223 -0.022 0.000 2.688 96 L HA 0.210 4.550 4.340 -0.001 0.000 0.234 96 L C 1.498 178.361 176.870 -0.012 0.000 1.192 96 L CA 0.723 55.524 54.840 -0.066 0.000 0.984 96 L CB -1.005 41.019 42.059 -0.059 0.000 1.232 96 L HN 0.411 nan 8.230 nan 0.000 0.465 97 S N -3.730 111.980 115.700 0.016 0.000 3.640 97 S HA 0.522 4.991 4.470 -0.001 0.000 0.246 97 S C 1.121 175.716 174.600 -0.009 0.000 1.133 97 S CA 0.306 58.517 58.200 0.017 0.000 0.882 97 S CB 0.117 63.356 63.200 0.064 0.000 1.015 97 S HN 0.373 nan 8.310 nan 0.000 0.469 98 G N 2.310 111.104 108.800 -0.009 0.000 2.575 98 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.267 98 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.267 98 G C 0.419 175.284 174.900 -0.057 0.000 1.264 98 G CA 0.151 45.225 45.100 -0.043 0.000 0.935 98 G HN 1.035 nan 8.290 nan 0.000 0.568 99 L N 0.812 122.001 121.223 -0.057 0.000 2.265 99 L HA 0.054 4.393 4.340 -0.001 0.000 0.215 99 L C 2.805 179.650 176.870 -0.040 0.000 1.117 99 L CA 2.638 57.446 54.840 -0.055 0.000 0.782 99 L CB -0.324 41.708 42.059 -0.046 0.000 0.914 99 L HN 0.615 nan 8.230 nan 0.000 0.441 100 E N -0.466 119.715 120.200 -0.032 0.000 2.209 100 E HA -0.291 4.059 4.350 -0.001 0.000 0.196 100 E C 2.196 178.784 176.600 -0.020 0.000 0.993 100 E CA 0.934 57.321 56.400 -0.023 0.000 0.819 100 E CB -0.250 29.439 29.700 -0.018 0.000 0.745 100 E HN 0.526 nan 8.360 nan 0.000 0.477 101 R N 0.702 121.188 120.500 -0.023 0.000 2.096 101 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 101 R C 2.319 178.601 176.300 -0.030 0.000 1.127 101 R CA 1.534 57.622 56.100 -0.020 0.000 0.968 101 R CB -0.012 30.278 30.300 -0.016 0.000 0.861 101 R HN -0.042 nan 8.270 nan 0.000 0.440 102 S N 0.488 116.165 115.700 -0.039 0.000 2.382 102 S HA -0.082 4.387 4.470 -0.001 0.000 0.228 102 S C 1.811 176.394 174.600 -0.029 0.000 1.027 102 S CA 1.324 59.501 58.200 -0.038 0.000 0.991 102 S CB -0.125 63.050 63.200 -0.042 0.000 0.823 102 S HN 0.312 nan 8.310 nan 0.000 0.469 103 I N 1.742 122.297 120.570 -0.024 0.000 2.233 103 I HA -0.156 4.013 4.170 -0.001 0.000 0.243 103 I C 2.714 178.822 176.117 -0.015 0.000 1.093 103 I CA 1.360 62.649 61.300 -0.018 0.000 1.380 103 I CB -0.620 37.371 38.000 -0.015 0.000 1.067 103 I HN 0.358 nan 8.210 nan 0.000 0.413 104 S N 1.182 116.874 115.700 -0.013 0.000 2.382 104 S HA -0.239 4.230 4.470 -0.001 0.000 0.228 104 S C 2.164 176.757 174.600 -0.012 0.000 1.027 104 S CA 1.082 59.276 58.200 -0.009 0.000 0.991 104 S CB -0.534 62.664 63.200 -0.004 0.000 0.823 104 S HN 0.405 nan 8.310 nan 0.000 0.469 105 R N 1.564 122.053 120.500 -0.018 0.000 2.073 105 R HA 0.024 4.363 4.340 -0.001 0.000 0.229 105 R C 2.498 178.785 176.300 -0.022 0.000 1.120 105 R CA 1.556 57.642 56.100 -0.023 0.000 0.967 105 R CB -0.226 30.053 30.300 -0.036 0.000 0.862 105 R HN 0.550 nan 8.270 nan 0.000 0.436 106 K N -0.113 120.274 120.400 -0.022 0.000 2.128 106 K HA 0.030 4.349 4.320 -0.001 0.000 0.202 106 K C 1.827 178.418 176.600 -0.015 0.000 1.050 106 K CA 0.724 56.999 56.287 -0.020 0.000 0.966 106 K CB 0.254 32.742 32.500 -0.021 0.000 0.759 106 K HN 0.214 nan 8.250 nan 0.000 0.454 107 L N -0.496 120.719 121.223 -0.013 0.000 2.537 107 L HA 0.331 4.671 4.340 -0.001 0.000 0.224 107 L C 0.476 177.342 176.870 -0.007 0.000 1.065 107 L CA 0.107 54.941 54.840 -0.010 0.000 0.860 107 L CB 0.761 42.815 42.059 -0.010 0.000 1.086 107 L HN 0.390 nan 8.230 nan 0.000 0.482 108 G N -0.207 108.589 108.800 -0.007 0.000 2.697 108 G HA2 0.315 4.274 3.960 -0.001 0.000 0.686 108 G HA3 0.315 4.274 3.960 -0.001 0.000 0.686 108 G C -0.072 174.827 174.900 -0.003 0.000 1.179 108 G CA -0.572 44.525 45.100 -0.004 0.000 0.765 108 G HN 0.632 nan 8.290 nan 0.000 0.649 109 G N -1.143 107.657 108.800 -0.000 0.000 3.209 109 G HA2 0.480 4.440 3.960 -0.001 0.000 0.686 109 G HA3 0.480 4.440 3.960 -0.001 0.000 0.686 109 G C 0.218 175.120 174.900 0.002 0.000 1.065 109 G CA 0.290 45.391 45.100 0.002 0.000 0.812 109 G HN 2.446 nan 8.290 nan 0.000 0.573 110 V N 0.533 120.450 119.914 0.005 0.000 2.785 110 V HA 0.924 5.044 4.120 -0.001 0.000 0.300 110 V C 1.022 177.119 176.094 0.006 0.000 1.062 110 V CA 0.258 62.562 62.300 0.006 0.000 1.029 110 V CB 1.472 33.302 31.823 0.011 0.000 1.024 110 V HN 2.150 nan 8.190 nan 0.000 0.477 111 S N 3.474 119.176 115.700 0.003 0.000 2.655 111 S HA 0.421 4.891 4.470 -0.001 0.000 0.265 111 S C 0.943 175.547 174.600 0.007 0.000 1.240 111 S CA -0.407 57.794 58.200 0.003 0.000 0.986 111 S CB 0.913 64.110 63.200 -0.005 0.000 0.985 111 S HN 0.767 nan 8.310 nan 0.000 0.562 112 R N -0.029 120.478 120.500 0.011 0.000 2.091 112 R HA -0.069 4.271 4.340 -0.001 0.000 0.238 112 R C 2.358 178.661 176.300 0.006 0.000 1.136 112 R CA 1.916 58.029 56.100 0.022 0.000 0.959 112 R CB -1.241 29.082 30.300 0.038 0.000 0.856 112 R HN 0.743 nan 8.270 nan 0.000 0.437 113 T N 0.966 115.506 114.554 -0.023 0.000 2.708 113 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 113 T C 1.547 176.219 174.700 -0.046 0.000 1.037 113 T CA 1.481 63.539 62.100 -0.070 0.000 1.146 113 T CB -0.129 68.687 68.868 -0.086 0.000 0.865 113 T HN 0.386 nan 8.240 nan 0.000 0.435 114 E N 0.872 121.061 120.200 -0.018 0.000 2.150 114 E HA -0.014 4.335 4.350 -0.001 0.000 0.193 114 E C 2.473 179.079 176.600 0.010 0.000 0.985 114 E CA 0.824 57.225 56.400 0.001 0.000 0.814 114 E CB -0.177 29.528 29.700 0.009 0.000 0.752 114 E HN 0.474 nan 8.360 nan 0.000 0.466 115 A N 1.086 123.914 122.820 0.013 0.000 1.898 115 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 115 A C 2.151 179.755 177.584 0.032 0.000 1.181 115 A CA 0.926 52.977 52.037 0.024 0.000 0.620 115 A CB -0.497 18.520 19.000 0.028 0.000 0.819 115 A HN 0.128 nan 8.150 nan 0.000 0.442 116 I N -0.120 120.469 120.570 0.031 0.000 2.163 116 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 116 I C 3.006 179.145 176.117 0.038 0.000 1.085 116 I CA 1.184 62.513 61.300 0.049 0.000 1.347 116 I CB -0.358 37.655 38.000 0.022 0.000 1.044 116 I HN 0.367 nan 8.210 nan 0.000 0.408 117 A N 0.172 122.996 122.820 0.007 0.000 1.908 117 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 117 A C 2.209 179.798 177.584 0.009 0.000 1.181 117 A CA 2.227 54.271 52.037 0.011 0.000 0.627 117 A CB -0.590 18.417 19.000 0.011 0.000 0.818 117 A HN 0.413 nan 8.150 nan 0.000 0.445 118 E N -0.203 120.003 120.200 0.011 0.000 2.107 118 E HA 0.034 4.383 4.350 -0.001 0.000 0.191 118 E C 2.032 178.633 176.600 0.001 0.000 0.982 118 E CA 1.235 57.633 56.400 -0.003 0.000 0.809 118 E CB -0.387 29.321 29.700 0.013 0.000 0.756 118 E HN 0.492 nan 8.360 nan 0.000 0.459 119 A N 0.304 123.143 122.820 0.032 0.000 1.933 119 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 119 A C 2.192 179.831 177.584 0.092 0.000 1.175 119 A CA 1.180 53.249 52.037 0.053 0.000 0.628 119 A CB -0.626 18.419 19.000 0.075 0.000 0.814 119 A HN 0.312 nan 8.150 nan 0.000 0.444 120 L N -1.187 120.105 121.223 0.114 0.000 2.017 120 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 120 L C 2.868 179.808 176.870 0.116 0.000 1.073 120 L CA 1.528 56.479 54.840 0.186 0.000 0.745 120 L CB -0.521 41.615 42.059 0.128 0.000 0.894 120 L HN 0.347 nan 8.230 nan 0.000 0.432 121 R N 0.021 120.500 120.500 -0.036 0.000 2.091 121 R HA -0.169 4.171 4.340 -0.001 0.000 0.238 121 R C 2.632 178.856 176.300 -0.127 0.000 1.136 121 R CA 1.902 57.864 56.100 -0.231 0.000 0.959 121 R CB -0.459 29.520 30.300 -0.535 0.000 0.856 121 R HN 0.501 nan 8.270 nan 0.000 0.437 122 S N 0.482 116.144 115.700 -0.063 0.000 2.377 122 S HA -0.026 4.444 4.470 -0.001 0.000 0.223 122 S C 2.045 176.610 174.600 -0.058 0.000 1.030 122 S CA 0.634 58.812 58.200 -0.037 0.000 0.970 122 S CB -0.318 62.867 63.200 -0.023 0.000 0.830 122 S HN 0.178 nan 8.310 nan 0.000 0.473 123 L N -1.169 120.003 121.223 -0.084 0.000 2.095 123 L HA 0.221 4.561 4.340 -0.001 0.000 0.204 123 L C 1.657 178.254 176.870 -0.455 0.000 1.080 123 L CA 1.179 55.838 54.840 -0.302 0.000 0.759 123 L CB -0.219 41.596 42.059 -0.406 0.000 0.914 123 L HN 0.279 nan 8.230 nan 0.000 0.439 124 F N -0.914 119.049 119.950 0.021 0.000 2.746 124 F HA 0.438 4.964 4.527 -0.001 0.000 0.320 124 F C 1.052 176.884 175.800 0.054 0.000 1.097 124 F CA 0.118 58.142 58.000 0.041 0.000 1.195 124 F CB 0.570 39.595 39.000 0.041 0.000 1.056 124 F HN 0.014 nan 8.300 nan 0.000 0.562 125 G N 0.081 108.982 108.800 0.169 0.000 2.690 125 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.686 125 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.686 125 G C 0.334 175.312 174.900 0.131 0.000 1.277 125 G CA -0.477 44.719 45.100 0.159 0.000 0.799 125 G HN 0.285 nan 8.290 nan 0.000 0.613 126 H N 0.945 120.081 119.070 0.110 0.000 2.387 126 H HA -0.153 4.403 4.556 -0.001 0.000 0.299 126 H C 2.883 178.264 175.328 0.088 0.000 1.099 126 H CA 2.362 58.468 56.048 0.097 0.000 1.315 126 H CB -0.202 29.612 29.762 0.087 0.000 1.380 126 H HN 0.773 nan 8.280 nan 0.000 0.513 127 G N 0.908 109.835 108.800 0.212 0.000 2.422 127 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 127 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 127 G C 1.902 176.865 174.900 0.105 0.000 1.146 127 G CA 0.560 45.744 45.100 0.140 0.000 0.769 127 G HN 0.304 nan 8.290 nan 0.000 0.547 128 L N 0.202 121.495 121.223 0.116 0.000 2.027 128 L HA 0.046 4.385 4.340 -0.001 0.000 0.206 128 L C 2.810 179.705 176.870 0.043 0.000 1.074 128 L CA 1.804 56.685 54.840 0.067 0.000 0.745 128 L CB -0.243 41.865 42.059 0.081 0.000 0.898 128 L HN 0.104 nan 8.230 nan 0.000 0.433 129 K N -0.193 120.247 120.400 0.065 0.000 2.044 129 K HA -0.194 4.126 4.320 -0.001 0.000 0.210 129 K C 1.847 178.472 176.600 0.042 0.000 1.049 129 K CA 2.347 58.664 56.287 0.050 0.000 0.927 129 K CB -0.473 32.045 32.500 0.031 0.000 0.713 129 K HN 0.331 nan 8.250 nan 0.000 0.443 130 V N 1.024 120.968 119.914 0.051 0.000 2.358 130 V HA -0.294 3.826 4.120 -0.001 0.000 0.246 130 V C 2.749 178.845 176.094 0.004 0.000 1.047 130 V CA 1.715 64.029 62.300 0.024 0.000 1.035 130 V CB -0.614 31.227 31.823 0.030 0.000 0.658 130 V HN 0.409 nan 8.190 nan 0.000 0.452 131 C N -0.467 118.840 119.300 0.011 0.000 2.398 131 C HA -0.155 4.304 4.460 -0.001 0.000 0.276 131 C C 2.752 177.737 174.990 -0.009 0.000 1.222 131 C CA 1.195 60.211 59.018 -0.004 0.000 1.746 131 C CB -0.926 26.810 27.740 -0.007 0.000 2.039 131 C HN 0.450 nan 8.230 nan 0.000 0.470 132 V N 0.476 120.392 119.914 0.003 0.000 2.261 132 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 132 V C 2.425 178.546 176.094 0.044 0.000 1.047 132 V CA 2.364 64.680 62.300 0.027 0.000 1.015 132 V CB -0.800 31.061 31.823 0.065 0.000 0.642 132 V HN 0.616 nan 8.190 nan 0.000 0.446 133 E N 0.463 120.680 120.200 0.029 0.000 2.058 133 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 133 E C 2.155 178.749 176.600 -0.010 0.000 0.997 133 E CA 2.115 58.521 56.400 0.010 0.000 0.801 133 E CB -0.226 29.468 29.700 -0.010 0.000 0.746 133 E HN 0.770 nan 8.360 nan 0.000 0.450 134 I N -1.525 119.028 120.570 -0.029 0.000 2.493 134 I HA -0.115 4.055 4.170 -0.001 0.000 0.254 134 I C 1.973 178.074 176.117 -0.027 0.000 1.160 134 I CA 1.229 62.505 61.300 -0.041 0.000 1.445 134 I CB -0.392 37.575 38.000 -0.056 0.000 1.086 134 I HN -0.049 nan 8.210 nan 0.000 0.433 135 T N 2.330 116.870 114.554 -0.022 0.000 2.777 135 T HA 0.075 4.424 4.350 -0.001 0.000 0.266 135 T C 1.267 175.947 174.700 -0.034 0.000 1.040 135 T CA 0.717 62.796 62.100 -0.035 0.000 1.141 135 T CB -0.164 68.678 68.868 -0.043 0.000 0.868 135 T HN 0.106 nan 8.240 nan 0.000 0.444 139 A N 0.721 123.537 122.820 -0.007 0.000 1.873 139 A HA -0.063 4.257 4.320 -0.001 0.000 0.215 139 A C 1.536 179.246 177.584 0.210 0.000 1.186 139 A CA 2.239 54.288 52.037 0.019 0.000 0.616 139 A CB -0.589 18.297 19.000 -0.190 0.000 0.823 139 A HN 0.401 nan 8.150 nan 0.000 0.442 140 D N -0.215 120.315 120.400 0.217 0.000 2.178 140 D HA -0.043 4.597 4.640 -0.001 0.000 0.201 140 D C 1.909 178.253 176.300 0.073 0.000 0.980 140 D CA 1.361 55.470 54.000 0.181 0.000 0.842 140 D CB -0.241 40.632 40.800 0.122 0.000 0.948 140 D HN 0.333 nan 8.370 nan 0.000 0.472 141 S N -1.067 114.669 115.700 0.059 0.000 2.603 141 S HA 0.205 4.674 4.470 -0.001 0.000 0.220 141 S C 1.484 176.101 174.600 0.028 0.000 0.967 141 S CA 0.631 58.852 58.200 0.034 0.000 0.920 141 S CB 0.344 63.562 63.200 0.030 0.000 0.773 141 S HN 0.454 nan 8.310 nan 0.000 0.529 142 G N 0.703 109.527 108.800 0.040 0.000 2.143 142 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.248 142 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.248 142 G C 0.665 175.570 174.900 0.009 0.000 0.991 142 G CA 0.373 45.491 45.100 0.029 0.000 0.689 142 G HN 0.633 nan 8.290 nan 0.000 0.522 143 A N -0.648 122.170 122.820 -0.003 0.000 2.081 143 A HA 0.673 4.993 4.320 -0.001 0.000 0.214 143 A C 1.216 178.750 177.584 -0.084 0.000 1.158 143 A CA 1.384 53.409 52.037 -0.020 0.000 0.724 143 A CB -0.059 18.935 19.000 -0.010 0.000 0.826 143 A HN 1.550 nan 8.150 nan 0.000 0.463 144 I N -2.939 117.550 120.570 -0.135 0.000 2.828 144 I HA 0.606 4.776 4.170 -0.001 0.000 0.302 144 I C -2.949 173.043 176.117 -0.208 0.000 1.101 144 I CA -2.754 58.359 61.300 -0.311 0.000 1.031 144 I CB 2.230 40.032 38.000 -0.330 0.000 1.231 144 I HN -0.153 nan 8.210 nan 0.000 0.427 145 P HA 0.306 nan 4.420 nan 0.000 0.279 145 P C -0.471 176.762 177.300 -0.111 0.000 1.276 145 P CA -0.395 62.640 63.100 -0.110 0.000 0.801 145 P CB 1.050 32.714 31.700 -0.062 0.000 1.127 146 I N 1.004 121.535 120.570 -0.065 0.000 2.213 146 I HA 0.180 4.349 4.170 -0.001 0.000 0.295 146 I C 1.043 177.129 176.117 -0.052 0.000 1.172 146 I CA 0.254 61.508 61.300 -0.078 0.000 1.443 146 I CB -1.807 36.158 38.000 -0.059 0.000 1.491 146 I HN 0.523 nan 8.210 nan 0.000 0.652 147 E N 3.482 123.649 120.200 -0.055 0.000 2.429 147 E HA 0.467 4.817 4.350 -0.001 0.000 0.276 147 E C -0.999 175.586 176.600 -0.026 0.000 0.953 147 E CA -0.945 55.441 56.400 -0.023 0.000 0.787 147 E CB 1.558 31.265 29.700 0.012 0.000 1.307 147 E HN 0.254 nan 8.360 nan 0.000 0.458 148 E N 0.753 120.946 120.200 -0.012 0.000 2.465 148 E HA 0.191 4.541 4.350 -0.001 0.000 0.260 148 E C 0.034 176.641 176.600 0.012 0.000 0.980 148 E CA 0.067 56.459 56.400 -0.013 0.000 0.927 148 E CB 1.149 30.842 29.700 -0.012 0.000 0.934 148 E HN 0.410 nan 8.360 nan 0.000 0.459 149 V N -0.214 119.700 119.914 -0.000 0.000 3.074 149 V HA 0.582 4.702 4.120 -0.001 0.000 0.314 149 V C -0.392 175.707 176.094 0.008 0.000 1.117 149 V CA -1.047 61.269 62.300 0.025 0.000 1.014 149 V CB 1.976 33.807 31.823 0.014 0.000 1.057 149 V HN 0.324 nan 8.190 nan 0.000 0.438 150 V N 2.123 122.048 119.914 0.018 0.000 2.394 150 V HA 0.828 4.947 4.120 -0.001 0.000 0.282 150 V C 0.611 176.707 176.094 0.004 0.000 1.031 150 V CA 0.337 62.640 62.300 0.004 0.000 0.881 150 V CB 1.015 32.841 31.823 0.005 0.000 0.982 150 V HN 1.397 nan 8.190 nan 0.000 0.451 151 A N 4.906 127.722 122.820 -0.007 0.000 2.340 151 A HA 0.916 5.236 4.320 -0.001 0.000 0.331 151 A C -0.937 176.646 177.584 -0.001 0.000 1.140 151 A CA -0.567 51.465 52.037 -0.008 0.000 0.801 151 A CB 1.746 20.735 19.000 -0.018 0.000 1.234 151 A HN 0.654 nan 8.150 nan 0.000 0.469 152 V N 1.065 120.979 119.914 -0.000 0.000 2.638 152 V HA 0.817 4.937 4.120 -0.001 0.000 0.306 152 V C 0.483 176.578 176.094 0.002 0.000 1.052 152 V CA 0.258 62.563 62.300 0.009 0.000 0.885 152 V CB 1.748 33.575 31.823 0.008 0.000 0.999 152 V HN 1.451 nan 8.190 nan 0.000 0.424 153 G N 1.851 110.662 108.800 0.018 0.000 2.687 153 G HA2 0.884 4.844 3.960 -0.001 0.000 0.291 153 G HA3 0.884 4.844 3.960 -0.001 0.000 0.291 153 G C -0.625 174.298 174.900 0.038 0.000 1.420 153 G CA -0.084 45.025 45.100 0.015 0.000 0.796 153 G HN 1.140 nan 8.290 nan 0.000 0.485 154 G N -1.177 107.648 108.800 0.041 0.000 2.749 154 G HA2 0.539 4.498 3.960 -0.001 0.000 0.300 154 G HA3 0.539 4.498 3.960 -0.001 0.000 0.300 154 G C -1.515 173.431 174.900 0.076 0.000 1.352 154 G CA -0.895 44.237 45.100 0.054 0.000 0.789 154 G HN 0.612 nan 8.290 nan 0.000 0.509 155 R N 0.139 120.675 120.500 0.061 0.000 2.230 155 R HA 0.575 4.915 4.340 -0.001 0.000 0.337 155 R C 0.902 177.198 176.300 -0.008 0.000 1.063 155 R CA 0.974 57.092 56.100 0.030 0.000 0.935 155 R CB -0.352 29.963 30.300 0.026 0.000 1.121 155 R HN 0.803 nan 8.270 nan 0.000 0.486 156 S N 2.233 117.930 115.700 -0.004 0.000 1.552 156 S HA -0.205 4.264 4.470 -0.001 0.000 0.237 156 S C -0.036 174.591 174.600 0.045 0.000 0.756 156 S CA 1.545 59.761 58.200 0.027 0.000 1.349 156 S CB -0.829 62.375 63.200 0.006 0.000 1.675 156 S HN 0.677 nan 8.310 nan 0.000 0.517 157 R N 1.331 121.842 120.500 0.018 0.000 2.808 157 R HA 0.618 4.958 4.340 -0.001 0.000 0.272 157 R C 0.689 176.982 176.300 -0.013 0.000 0.995 157 R CA 0.239 56.346 56.100 0.011 0.000 0.917 157 R CB 0.891 31.198 30.300 0.011 0.000 1.217 157 R HN 0.940 nan 8.270 nan 0.000 0.471 158 G N 0.667 109.454 108.800 -0.022 0.000 2.601 158 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.261 158 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.261 158 G C -0.910 173.971 174.900 -0.032 0.000 1.289 158 G CA -0.021 45.059 45.100 -0.034 0.000 0.920 158 G HN 0.900 nan 8.290 nan 0.000 0.571 159 A N -0.604 122.193 122.820 -0.039 0.000 2.435 159 A HA 0.799 5.119 4.320 -0.001 0.000 0.304 159 A C 0.129 177.693 177.584 -0.034 0.000 1.064 159 A CA 0.786 52.812 52.037 -0.019 0.000 0.727 159 A CB 1.865 20.859 19.000 -0.010 0.000 1.284 159 A HN 1.853 nan 8.150 nan 0.000 0.415 160 D N -0.691 119.729 120.400 0.033 0.000 2.480 160 D HA 0.187 4.827 4.640 -0.001 0.000 0.276 160 D C -0.280 176.188 176.300 0.280 0.000 1.294 160 D CA 0.355 54.408 54.000 0.088 0.000 0.829 160 D CB 0.319 41.157 40.800 0.064 0.000 1.242 160 D HN 0.281 nan 8.370 nan 0.000 0.513 161 T N 0.282 114.947 114.554 0.186 0.000 2.993 161 T HA 0.779 5.129 4.350 -0.001 0.000 0.312 161 T C -1.366 173.392 174.700 0.097 0.000 1.115 161 T CA -0.521 61.675 62.100 0.160 0.000 1.027 161 T CB 1.933 70.881 68.868 0.133 0.000 1.116 161 T HN 0.313 nan 8.240 nan 0.000 0.464 162 A N 2.190 125.052 122.820 0.069 0.000 2.422 162 A HA 0.938 5.258 4.320 -0.001 0.000 0.302 162 A C -0.600 176.984 177.584 0.001 0.000 1.041 162 A CA -0.832 51.224 52.037 0.031 0.000 0.708 162 A CB 1.317 20.337 19.000 0.034 0.000 1.257 162 A HN 1.219 nan 8.150 nan 0.000 0.414 163 V N -0.442 119.465 119.914 -0.013 0.000 3.040 163 V HA 0.864 4.983 4.120 -0.001 0.000 0.312 163 V C -0.648 175.427 176.094 -0.031 0.000 1.115 163 V CA -0.875 61.406 62.300 -0.032 0.000 0.998 163 V CB 1.529 33.322 31.823 -0.051 0.000 1.042 163 V HN 0.743 nan 8.190 nan 0.000 0.433 164 V N 4.022 123.914 119.914 -0.038 0.000 2.383 164 V HA 0.579 4.698 4.120 -0.001 0.000 0.275 164 V C -0.088 175.978 176.094 -0.047 0.000 1.036 164 V CA -0.145 62.134 62.300 -0.034 0.000 0.889 164 V CB 1.064 32.868 31.823 -0.031 0.000 0.985 164 V HN 0.861 nan 8.190 nan 0.000 0.459 165 I N 4.850 125.391 120.570 -0.048 0.000 2.619 165 I HA 0.527 4.696 4.170 -0.001 0.000 0.292 165 I C -0.271 175.805 176.117 -0.068 0.000 1.100 165 I CA -0.834 60.427 61.300 -0.066 0.000 1.043 165 I CB 1.727 39.685 38.000 -0.071 0.000 1.239 165 I HN 0.541 nan 8.210 nan 0.000 0.420 166 R N 8.266 128.717 120.500 -0.082 0.000 2.210 166 R HA 0.468 4.808 4.340 -0.001 0.000 0.338 166 R C -2.667 173.562 176.300 -0.120 0.000 1.062 166 R CA -1.558 54.489 56.100 -0.088 0.000 0.902 166 R CB 0.919 31.169 30.300 -0.082 0.000 1.050 166 R HN 0.350 nan 8.270 nan 0.000 0.461 167 P HA 0.205 nan 4.420 nan 0.000 0.272 167 P C -1.138 176.029 177.300 -0.221 0.000 1.240 167 P CA -0.141 62.857 63.100 -0.170 0.000 0.791 167 P CB 1.017 32.608 31.700 -0.182 0.000 0.978 168 A N 0.046 122.708 122.820 -0.264 0.000 2.534 168 A HA 0.655 4.975 4.320 -0.001 0.000 0.300 168 A C -1.190 176.176 177.584 -0.364 0.000 1.223 168 A CA -0.433 51.410 52.037 -0.323 0.000 0.666 168 A CB 0.703 19.590 19.000 -0.188 0.000 1.316 168 A HN 0.576 nan 8.150 nan 0.000 0.468 172 N N 0.347 119.128 118.700 0.135 0.000 2.588 172 N HA 0.107 4.846 4.740 -0.001 0.000 0.298 172 N C 0.082 175.629 175.510 0.062 0.000 1.718 172 N CA -0.632 52.489 53.050 0.119 0.000 0.888 172 N CB -0.778 37.773 38.487 0.106 0.000 1.389 172 N HN 0.038 nan 8.380 nan 0.000 0.491 173 F N 1.306 121.167 119.950 -0.148 0.000 2.161 173 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 173 F C 0.747 176.339 175.800 -0.348 0.000 1.089 173 F CA 1.196 59.006 58.000 -0.318 0.000 1.282 173 F CB -0.104 38.578 39.000 -0.531 0.000 1.010 173 F HN 0.033 nan 8.300 nan 0.000 0.485 174 F N 0.430 120.315 119.950 -0.109 0.000 2.771 174 F HA -0.038 4.488 4.527 -0.001 0.000 0.299 174 F C 1.814 177.498 175.800 -0.194 0.000 1.177 174 F CA 0.581 58.461 58.000 -0.199 0.000 1.450 174 F CB -0.741 38.247 39.000 -0.019 0.000 1.114 174 F HN -0.022 nan 8.300 nan 0.000 0.587 175 D N 0.214 120.570 120.400 -0.073 0.000 2.348 175 D HA 0.111 4.751 4.640 -0.001 0.000 0.211 175 D C 1.280 177.482 176.300 -0.163 0.000 0.998 175 D CA 0.324 54.278 54.000 -0.078 0.000 0.873 175 D CB -0.133 40.644 40.800 -0.038 0.000 0.925 175 D HN 0.122 nan 8.370 nan 0.000 0.524 176 A N 0.702 123.345 122.820 -0.296 0.000 2.425 176 A HA 0.280 4.599 4.320 -0.001 0.000 0.242 176 A C 0.276 177.707 177.584 -0.255 0.000 1.077 176 A CA 0.122 51.979 52.037 -0.301 0.000 0.781 176 A CB 0.514 19.266 19.000 -0.412 0.000 1.020 176 A HN 0.063 nan 8.150 nan 0.000 0.494 177 E N 1.326 121.417 120.200 -0.181 0.000 2.321 177 E HA 0.418 4.768 4.350 -0.001 0.000 0.281 177 E C -1.563 174.967 176.600 -0.118 0.000 0.910 177 E CA -0.531 55.787 56.400 -0.137 0.000 0.770 177 E CB 1.232 30.874 29.700 -0.097 0.000 1.225 177 E HN 0.608 nan 8.360 nan 0.000 0.417 178 I N 5.452 125.951 120.570 -0.117 0.000 2.363 178 I HA 0.067 4.237 4.170 -0.001 0.000 0.292 178 I C 1.132 177.201 176.117 -0.080 0.000 1.075 178 I CA -0.285 60.950 61.300 -0.107 0.000 1.333 178 I CB 0.631 38.544 38.000 -0.144 0.000 1.415 178 I HN 0.394 nan 8.210 nan 0.000 0.502 179 K N 5.155 125.516 120.400 -0.065 0.000 2.098 179 K HA 0.175 4.495 4.320 -0.001 0.000 0.203 179 K C 0.145 176.721 176.600 -0.041 0.000 1.051 179 K CA 0.973 57.232 56.287 -0.048 0.000 0.957 179 K CB 0.155 32.630 32.500 -0.041 0.000 0.738 179 K HN 0.594 nan 8.250 nan 0.000 0.447 180 E N 0.134 120.307 120.200 -0.045 0.000 2.366 180 E HA 0.369 4.718 4.350 -0.001 0.000 0.278 180 E C -1.216 175.355 176.600 -0.048 0.000 0.923 180 E CA -0.662 55.714 56.400 -0.040 0.000 0.761 180 E CB 2.145 31.823 29.700 -0.037 0.000 1.231 180 E HN -0.146 nan 8.360 nan 0.000 0.443 181 I N 2.659 123.202 120.570 -0.044 0.000 2.330 181 I HA 0.214 4.384 4.170 -0.001 0.000 0.289 181 I C 0.786 176.858 176.117 -0.075 0.000 1.001 181 I CA 0.135 61.407 61.300 -0.047 0.000 1.193 181 I CB 0.851 38.842 38.000 -0.015 0.000 1.345 181 I HN 0.615 nan 8.210 nan 0.000 0.461 182 I N 4.544 125.071 120.570 -0.071 0.000 2.400 182 I HA -0.033 4.137 4.170 -0.001 0.000 0.248 182 I C 0.744 176.767 176.117 -0.157 0.000 1.109 182 I CA 0.821 62.066 61.300 -0.091 0.000 1.425 182 I CB 0.060 38.031 38.000 -0.049 0.000 1.094 182 I HN 0.748 nan 8.210 nan 0.000 0.425 186 R N 0.925 121.535 120.500 0.184 0.000 2.092 186 R HA 0.039 4.378 4.340 -0.001 0.000 0.231 186 R C -0.100 176.217 176.300 0.029 0.000 1.119 186 R CA 0.966 57.092 56.100 0.042 0.000 0.970 186 R CB 0.205 30.491 30.300 -0.023 0.000 0.864 186 R HN 0.436 nan 8.270 nan 0.000 0.440 187 N N 1.152 119.895 118.700 0.071 0.000 2.476 187 N HA 0.064 4.804 4.740 -0.001 0.000 0.257 187 N C -0.279 175.283 175.510 0.087 0.000 0.970 187 N CA -0.252 52.833 53.050 0.058 0.000 0.938 187 N CB 1.885 40.403 38.487 0.051 0.000 1.144 187 N HN -0.031 nan 8.380 nan 0.000 0.500 188 K N 1.379 121.827 120.400 0.081 0.000 2.365 188 K HA 0.064 4.384 4.320 -0.001 0.000 0.197 188 K C 0.917 177.585 176.600 0.113 0.000 1.042 188 K CA 0.694 57.049 56.287 0.113 0.000 0.987 188 K CB 0.490 33.058 32.500 0.113 0.000 0.779 188 K HN 0.696 nan 8.250 nan 0.000 0.484 189 R N 0.000 120.548 120.500 0.081 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 189 R CA 0.000 56.142 56.100 0.070 0.000 0.921 189 R CB 0.000 30.351 30.300 0.085 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535