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 3blz_1_A DATA FIRST_RESID 3 DATA SEQUENCE NTTYVQEYHA IVEVLSKYNE GGKKADSTIX RPAFSSQATI FGVDVDNKLT DATA SEQUENCE GGPIQGLFDV IDNVFHPSPE AKAAIARIDI VGTAASARID TDDISGFRFT DATA SEQUENCE DFFNLLKVEG KWTVVSKIYH THPS 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.532 175.510 0.037 0.000 1.280 3 N CA 0.000 53.067 53.050 0.028 0.000 0.885 3 N CB 0.000 38.505 38.487 0.029 0.000 1.341 4 T N -1.371 113.214 114.554 0.052 0.000 2.930 4 T HA 0.715 5.065 4.350 0.000 0.000 0.290 4 T C 0.590 175.337 174.700 0.078 0.000 1.052 4 T CA -0.397 61.742 62.100 0.064 0.000 1.017 4 T CB 1.399 70.315 68.868 0.080 0.000 1.137 4 T HN 0.892 nan 8.240 nan 0.000 0.511 5 T N -0.731 113.871 114.554 0.081 0.000 2.902 5 T HA 0.304 4.654 4.350 0.000 0.000 0.280 5 T C 0.892 175.665 174.700 0.121 0.000 0.992 5 T CA -0.743 61.419 62.100 0.104 0.000 1.015 5 T CB 0.691 69.616 68.868 0.094 0.000 1.044 5 T HN 0.634 nan 8.240 nan 0.000 0.520 6 Y N 1.913 122.254 120.300 0.069 0.000 2.102 6 Y HA -0.179 4.371 4.550 0.000 0.000 0.280 6 Y C 2.205 178.163 175.900 0.097 0.000 1.178 6 Y CA 2.065 60.210 58.100 0.075 0.000 1.146 6 Y CB -0.859 37.625 38.460 0.040 0.000 0.968 6 Y HN 0.458 nan 8.280 nan 0.000 0.504 7 V N 0.640 120.692 119.914 0.230 0.000 2.343 7 V HA -0.362 3.758 4.120 0.000 0.000 0.247 7 V C 2.266 178.433 176.094 0.122 0.000 1.051 7 V CA 2.349 64.755 62.300 0.177 0.000 1.036 7 V CB -0.779 31.125 31.823 0.136 0.000 0.654 7 V HN 0.491 nan 8.190 nan 0.000 0.451 8 Q N -0.605 119.245 119.800 0.084 0.000 2.084 8 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 8 Q C 2.374 178.435 176.000 0.102 0.000 0.978 8 Q CA 1.572 57.426 55.803 0.086 0.000 0.844 8 Q CB -0.177 28.603 28.738 0.070 0.000 0.898 8 Q HN 0.618 nan 8.270 nan 0.000 0.426 9 E N -0.019 120.205 120.200 0.039 0.000 2.106 9 E HA -0.182 4.168 4.350 0.000 0.000 0.192 9 E C 1.730 178.191 176.600 -0.232 0.000 0.984 9 E CA 0.809 57.212 56.400 0.005 0.000 0.806 9 E CB -0.340 29.378 29.700 0.031 0.000 0.750 9 E HN 0.429 nan 8.360 nan 0.000 0.458 10 Y N 1.436 121.485 120.300 -0.419 0.000 2.097 10 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 10 Y C 2.584 178.372 175.900 -0.187 0.000 1.152 10 Y CA 2.429 60.296 58.100 -0.389 0.000 1.136 10 Y CB -0.531 37.738 38.460 -0.319 0.000 0.975 10 Y HN 0.173 nan 8.280 nan 0.000 0.498 11 H N -0.206 118.876 119.070 0.021 0.000 2.289 11 H HA -0.239 4.317 4.556 0.000 0.000 0.294 11 H C 2.204 177.456 175.328 -0.127 0.000 1.095 11 H CA 2.325 58.364 56.048 -0.016 0.000 1.256 11 H CB -0.558 29.235 29.762 0.051 0.000 1.359 11 H HN 0.437 nan 8.280 nan 0.000 0.487 12 A N 0.273 123.084 122.820 -0.015 0.000 1.902 12 A HA -0.116 4.204 4.320 0.000 0.000 0.217 12 A C 2.608 180.077 177.584 -0.192 0.000 1.181 12 A CA 1.719 53.747 52.037 -0.014 0.000 0.623 12 A CB -0.764 18.358 19.000 0.203 0.000 0.818 12 A HN 0.530 nan 8.150 nan 0.000 0.443 13 I N -0.611 119.689 120.570 -0.449 0.000 2.252 13 I HA -0.183 3.987 4.170 0.000 0.000 0.245 13 I C 2.297 178.119 176.117 -0.491 0.000 1.102 13 I CA 0.900 61.848 61.300 -0.585 0.000 1.385 13 I CB -0.243 37.232 38.000 -0.876 0.000 1.064 13 I HN 0.140 nan 8.210 nan 0.000 0.414 14 V N 0.638 120.213 119.914 -0.564 0.000 2.407 14 V HA -0.302 3.818 4.120 0.000 0.000 0.248 14 V C 2.683 178.572 176.094 -0.340 0.000 1.055 14 V CA 2.171 64.182 62.300 -0.482 0.000 1.049 14 V CB -0.641 30.869 31.823 -0.521 0.000 0.662 14 V HN 0.501 nan 8.190 nan 0.000 0.455 15 E N -0.379 119.618 120.200 -0.337 0.000 2.118 15 E HA -0.196 4.154 4.350 0.000 0.000 0.195 15 E C 2.093 178.589 176.600 -0.173 0.000 0.992 15 E CA 1.663 57.921 56.400 -0.238 0.000 0.804 15 E CB -0.244 29.326 29.700 -0.217 0.000 0.741 15 E HN 0.560 nan 8.360 nan 0.000 0.458 16 V N 0.606 120.407 119.914 -0.188 0.000 2.346 16 V HA -0.085 4.036 4.120 0.000 0.000 0.244 16 V C 2.705 178.671 176.094 -0.212 0.000 1.037 16 V CA 1.846 64.046 62.300 -0.167 0.000 1.029 16 V CB -0.505 31.230 31.823 -0.147 0.000 0.663 16 V HN 0.427 nan 8.190 nan 0.000 0.454 17 L N -0.059 120.990 121.223 -0.290 0.000 2.201 17 L HA -0.113 4.227 4.340 0.000 0.000 0.212 17 L C 2.539 179.332 176.870 -0.128 0.000 1.105 17 L CA 1.209 55.865 54.840 -0.307 0.000 0.775 17 L CB -0.610 41.195 42.059 -0.424 0.000 0.913 17 L HN 0.297 nan 8.230 nan 0.000 0.440 18 S N -0.110 115.511 115.700 -0.130 0.000 2.419 18 S HA -0.157 4.313 4.470 0.000 0.000 0.233 18 S C 1.907 176.483 174.600 -0.040 0.000 1.016 18 S CA 1.143 59.298 58.200 -0.075 0.000 0.974 18 S CB -0.079 63.065 63.200 -0.094 0.000 0.786 18 S HN 0.409 nan 8.310 nan 0.000 0.492 19 K N 0.122 120.499 120.400 -0.038 0.000 2.057 19 K HA -0.098 4.222 4.320 0.000 0.000 0.206 19 K C 1.977 178.603 176.600 0.043 0.000 1.050 19 K CA 1.289 57.571 56.287 -0.007 0.000 0.935 19 K CB -0.315 32.178 32.500 -0.012 0.000 0.715 19 K HN 0.415 nan 8.250 nan 0.000 0.439 20 Y N 2.695 122.968 120.300 -0.046 0.000 2.097 20 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 20 Y C 1.781 177.716 175.900 0.059 0.000 1.152 20 Y CA 1.642 59.767 58.100 0.042 0.000 1.136 20 Y CB -0.284 38.156 38.460 -0.033 0.000 0.975 20 Y HN 0.064 nan 8.280 nan 0.000 0.498 21 N N 0.565 119.215 118.700 -0.083 0.000 2.084 21 N HA -0.199 4.541 4.740 0.000 0.000 0.190 21 N C 1.927 177.371 175.510 -0.110 0.000 1.030 21 N CA 1.621 54.593 53.050 -0.130 0.000 0.849 21 N CB -0.593 37.894 38.487 0.000 0.000 1.012 21 N HN 0.618 nan 8.380 nan 0.000 0.423 22 E N 0.294 120.456 120.200 -0.063 0.000 2.051 22 E HA -0.125 4.226 4.350 0.000 0.000 0.192 22 E C 1.940 178.512 176.600 -0.046 0.000 0.991 22 E CA 1.251 57.627 56.400 -0.041 0.000 0.799 22 E CB -0.287 29.397 29.700 -0.027 0.000 0.748 22 E HN 0.368 nan 8.360 nan 0.000 0.449 23 G N 0.256 109.020 108.800 -0.060 0.000 2.442 23 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 23 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 23 G C 1.511 176.370 174.900 -0.069 0.000 1.141 23 G CA 0.881 45.950 45.100 -0.053 0.000 0.763 23 G HN 0.439 nan 8.290 nan 0.000 0.554 24 G N 0.480 109.187 108.800 -0.155 0.000 2.433 24 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 24 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 24 G C 1.696 176.634 174.900 0.063 0.000 1.186 24 G CA 1.277 46.323 45.100 -0.091 0.000 0.779 24 G HN 0.525 nan 8.290 nan 0.000 0.543 25 K N 0.506 120.918 120.400 0.020 0.000 2.097 25 K HA -0.021 4.300 4.320 0.000 0.000 0.205 25 K C 2.199 178.833 176.600 0.056 0.000 1.050 25 K CA 1.120 57.437 56.287 0.050 0.000 0.938 25 K CB -0.114 32.400 32.500 0.023 0.000 0.718 25 K HN 0.209 nan 8.250 nan 0.000 0.442 26 K N -0.234 120.188 120.400 0.036 0.000 2.426 26 K HA 0.135 4.455 4.320 0.000 0.000 0.193 26 K C 0.225 176.858 176.600 0.055 0.000 1.028 26 K CA 0.491 56.800 56.287 0.036 0.000 1.047 26 K CB 0.419 32.927 32.500 0.014 0.000 0.821 26 K HN 0.275 nan 8.250 nan 0.000 0.513 27 A N 2.856 125.723 122.820 0.078 0.000 2.610 27 A HA -0.187 4.134 4.320 0.000 0.000 0.299 27 A C -0.501 177.101 177.584 0.031 0.000 1.487 27 A CA 1.126 53.218 52.037 0.091 0.000 0.743 27 A CB -1.631 17.460 19.000 0.151 0.000 1.070 27 A HN 0.415 nan 8.150 nan 0.000 0.439 28 D N -0.431 119.969 120.400 0.000 0.000 2.476 28 D HA 0.484 5.124 4.640 0.000 0.000 0.251 28 D C 1.123 177.391 176.300 -0.054 0.000 1.291 28 D CA 0.312 54.297 54.000 -0.024 0.000 0.939 28 D CB 1.151 41.940 40.800 -0.019 0.000 1.221 28 D HN 0.522 nan 8.370 nan 0.000 0.567 29 S N 1.583 117.236 115.700 -0.080 0.000 2.447 29 S HA -0.174 4.296 4.470 0.000 0.000 0.233 29 S C 1.770 176.208 174.600 -0.270 0.000 1.006 29 S CA 1.558 59.666 58.200 -0.154 0.000 0.957 29 S CB -0.553 62.558 63.200 -0.148 0.000 0.773 29 S HN 0.528 nan 8.310 nan 0.000 0.507 30 T N 0.045 114.488 114.554 -0.186 0.000 2.962 30 T HA 0.211 4.561 4.350 0.000 0.000 0.270 30 T C 0.997 175.623 174.700 -0.123 0.000 1.088 30 T CA 0.201 62.194 62.100 -0.177 0.000 1.127 30 T CB -0.796 68.004 68.868 -0.113 0.000 0.883 30 T HN 0.446 nan 8.240 nan 0.000 0.493 34 P HA 0.031 nan 4.420 nan 0.000 0.223 34 P C 0.681 178.013 177.300 0.053 0.000 1.144 34 P CA 1.762 64.893 63.100 0.051 0.000 0.783 34 P CB 0.040 31.745 31.700 0.008 0.000 0.771 35 A N -1.940 120.904 122.820 0.040 0.000 2.119 35 A HA -0.011 4.309 4.320 0.000 0.000 0.217 35 A C 0.623 178.048 177.584 -0.265 0.000 1.153 35 A CA 0.757 52.695 52.037 -0.166 0.000 0.692 35 A CB -0.876 17.926 19.000 -0.330 0.000 0.799 35 A HN 0.101 nan 8.150 nan 0.000 0.458 36 F N -0.503 119.533 119.950 0.143 0.000 2.469 36 F HA 0.465 4.992 4.527 0.000 0.000 0.332 36 F C 0.917 176.791 175.800 0.124 0.000 1.103 36 F CA -0.678 57.419 58.000 0.161 0.000 0.979 36 F CB 1.588 40.745 39.000 0.262 0.000 1.137 36 F HN -0.064 nan 8.300 nan 0.000 0.463 37 S N 1.008 116.866 115.700 0.263 0.000 2.563 37 S HA -0.006 4.464 4.470 0.000 0.000 0.284 37 S C 1.415 176.125 174.600 0.184 0.000 1.331 37 S CA 0.060 58.366 58.200 0.177 0.000 1.047 37 S CB 0.505 63.785 63.200 0.133 0.000 0.859 37 S HN 0.814 nan 8.310 nan 0.000 0.514 38 S N 3.214 118.989 115.700 0.126 0.000 2.440 38 S HA -0.101 4.369 4.470 0.000 0.000 0.238 38 S C 1.217 175.858 174.600 0.068 0.000 1.010 38 S CA 0.666 58.926 58.200 0.100 0.000 0.972 38 S CB -0.255 62.987 63.200 0.070 0.000 0.774 38 S HN 0.787 nan 8.310 nan 0.000 0.501 39 Q N 1.124 120.966 119.800 0.070 0.000 2.360 39 Q HA 0.477 4.817 4.340 0.000 0.000 0.202 39 Q C 0.718 176.750 176.000 0.053 0.000 0.915 39 Q CA 0.376 56.209 55.803 0.051 0.000 0.943 39 Q CB -0.320 28.448 28.738 0.051 0.000 1.064 39 Q HN 0.712 nan 8.270 nan 0.000 0.511 40 A N 1.612 124.476 122.820 0.074 0.000 2.425 40 A HA 0.389 4.709 4.320 0.000 0.000 0.242 40 A C 0.558 178.119 177.584 -0.038 0.000 1.077 40 A CA 0.144 52.230 52.037 0.082 0.000 0.781 40 A CB 0.242 19.379 19.000 0.229 0.000 1.020 40 A HN 0.257 nan 8.150 nan 0.000 0.494 41 T N -0.849 113.681 114.554 -0.040 0.000 2.924 41 T HA 0.675 5.025 4.350 0.000 0.000 0.291 41 T C -0.467 174.082 174.700 -0.251 0.000 1.045 41 T CA -0.546 61.445 62.100 -0.181 0.000 1.015 41 T CB 1.228 70.071 68.868 -0.041 0.000 1.103 41 T HN 0.902 nan 8.240 nan 0.000 0.496 42 I N 1.454 121.720 120.570 -0.508 0.000 2.533 42 I HA 0.740 4.910 4.170 0.000 0.000 0.290 42 I C -2.025 173.720 176.117 -0.619 0.000 1.056 42 I CA -1.255 59.808 61.300 -0.396 0.000 1.057 42 I CB 1.188 38.965 38.000 -0.371 0.000 1.240 42 I HN 0.703 nan 8.210 nan 0.000 0.423 43 F N 4.760 124.702 119.950 -0.013 0.000 2.601 43 F HA 0.855 5.382 4.527 0.000 0.000 0.309 43 F C 0.351 176.021 175.800 -0.217 0.000 1.089 43 F CA -0.448 57.520 58.000 -0.054 0.000 0.940 43 F CB 2.235 41.187 39.000 -0.081 0.000 1.273 43 F HN 0.500 nan 8.300 nan 0.000 0.450 44 G N 0.361 109.085 108.800 -0.126 0.000 2.782 44 G HA2 0.649 4.609 3.960 0.000 0.000 0.304 44 G HA3 0.649 4.609 3.960 0.000 0.000 0.304 44 G C -2.243 172.539 174.900 -0.197 0.000 1.315 44 G CA -0.778 43.958 45.100 -0.607 0.000 0.791 44 G HN 0.465 nan 8.290 nan 0.000 0.519 45 V N 1.633 121.431 119.914 -0.193 0.000 2.495 45 V HA 0.441 4.561 4.120 0.000 0.000 0.298 45 V C -0.463 175.630 176.094 -0.002 0.000 1.031 45 V CA -0.648 61.620 62.300 -0.054 0.000 0.871 45 V CB 1.490 33.291 31.823 -0.036 0.000 0.988 45 V HN 0.985 nan 8.190 nan 0.000 0.432 46 D N 3.402 123.820 120.400 0.030 0.000 2.447 46 D HA 0.120 4.760 4.640 0.000 0.000 0.265 46 D C 1.201 177.529 176.300 0.047 0.000 1.250 46 D CA -0.398 53.634 54.000 0.054 0.000 1.046 46 D CB 1.055 41.888 40.800 0.057 0.000 1.095 46 D HN 0.154 nan 8.370 nan 0.000 0.555 47 V N -0.192 119.755 119.914 0.054 0.000 2.568 47 V HA -0.173 3.947 4.120 0.000 0.000 0.253 47 V C 0.622 176.739 176.094 0.038 0.000 1.072 47 V CA 1.995 64.324 62.300 0.049 0.000 1.084 47 V CB -0.599 31.256 31.823 0.054 0.000 0.676 47 V HN 0.446 nan 8.190 nan 0.000 0.469 48 D N 0.391 120.810 120.400 0.033 0.000 2.325 48 D HA 0.073 4.713 4.640 0.000 0.000 0.225 48 D C 0.714 177.026 176.300 0.019 0.000 1.096 48 D CA 0.164 54.179 54.000 0.025 0.000 0.844 48 D CB -0.183 40.631 40.800 0.022 0.000 0.925 48 D HN 0.503 nan 8.370 nan 0.000 0.513 49 N N 0.676 119.389 118.700 0.021 0.000 2.782 49 N HA -0.173 4.567 4.740 0.000 0.000 0.251 49 N C -0.203 175.309 175.510 0.002 0.000 1.101 49 N CA 0.782 53.839 53.050 0.012 0.000 0.764 49 N CB -0.955 37.538 38.487 0.009 0.000 1.122 49 N HN 0.397 nan 8.380 nan 0.000 0.561 50 K N 0.483 120.888 120.400 0.008 0.000 2.118 50 K HA 0.349 4.669 4.320 0.000 0.000 0.267 50 K C 0.324 176.928 176.600 0.007 0.000 0.991 50 K CA -0.889 55.401 56.287 0.004 0.000 0.916 50 K CB 1.316 33.824 32.500 0.013 0.000 1.041 50 K HN -0.019 nan 8.250 nan 0.000 0.455 51 L N 1.712 122.934 121.223 -0.003 0.000 2.499 51 L HA 0.061 4.401 4.340 0.000 0.000 0.273 51 L C -0.131 176.790 176.870 0.083 0.000 1.195 51 L CA 1.258 56.105 54.840 0.011 0.000 0.882 51 L CB 0.694 42.721 42.059 -0.054 0.000 1.133 51 L HN 0.585 nan 8.230 nan 0.000 0.483 52 T N 3.963 118.602 114.554 0.142 0.000 2.921 52 T HA 0.807 5.157 4.350 0.000 0.000 0.297 52 T C -0.270 174.544 174.700 0.191 0.000 1.013 52 T CA 0.226 62.414 62.100 0.146 0.000 0.990 52 T CB 0.818 69.742 68.868 0.093 0.000 1.023 52 T HN 1.201 nan 8.240 nan 0.000 0.447 53 G N 2.148 110.995 108.800 0.079 0.000 2.247 53 G HA2 0.528 4.488 3.960 0.000 0.000 0.229 53 G HA3 0.528 4.488 3.960 0.000 0.000 0.229 53 G C 0.017 174.702 174.900 -0.358 0.000 1.345 53 G CA 0.215 45.184 45.100 -0.218 0.000 1.100 53 G HN 1.909 nan 8.290 nan 0.000 0.473 54 G N -0.919 107.349 108.800 -0.887 0.000 2.384 54 G HA2 0.512 4.472 3.960 0.000 0.000 0.150 54 G HA3 0.512 4.472 3.960 0.000 0.000 0.150 54 G C -3.202 171.406 174.900 -0.487 0.000 1.269 54 G CA 0.438 45.214 45.100 -0.540 0.000 1.094 54 G HN 1.025 nan 8.290 nan 0.000 0.467 55 P HA 0.253 nan 4.420 nan 0.000 0.265 55 P C 0.988 178.066 177.300 -0.369 0.000 1.187 55 P CA -0.201 62.749 63.100 -0.250 0.000 0.766 55 P CB 0.591 32.194 31.700 -0.162 0.000 0.820 56 I N 2.731 123.055 120.570 -0.411 0.000 2.423 56 I HA -0.271 3.899 4.170 0.000 0.000 0.254 56 I C 2.108 177.649 176.117 -0.961 0.000 1.151 56 I CA 1.677 62.555 61.300 -0.704 0.000 1.421 56 I CB -0.613 36.965 38.000 -0.703 0.000 1.079 56 I HN 0.347 nan 8.210 nan 0.000 0.431 57 Q N 0.676 120.141 119.800 -0.559 0.000 2.197 57 Q HA -0.165 4.175 4.340 0.000 0.000 0.207 57 Q C 2.234 178.027 176.000 -0.344 0.000 0.984 57 Q CA 2.059 57.651 55.803 -0.353 0.000 0.869 57 Q CB -1.050 27.630 28.738 -0.096 0.000 0.906 57 Q HN 0.547 nan 8.270 nan 0.000 0.426 58 G N 0.542 109.132 108.800 -0.349 0.000 2.469 58 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 58 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 58 G C 1.305 175.994 174.900 -0.351 0.000 1.136 58 G CA 1.027 45.950 45.100 -0.296 0.000 0.759 58 G HN 0.439 nan 8.290 nan 0.000 0.562 59 L N -0.140 120.768 121.223 -0.524 0.000 1.994 59 L HA 0.090 4.430 4.340 0.000 0.000 0.208 59 L C 2.538 179.194 176.870 -0.358 0.000 1.071 59 L CA 1.587 56.109 54.840 -0.529 0.000 0.745 59 L CB -0.764 40.885 42.059 -0.682 0.000 0.892 59 L HN 0.176 nan 8.230 nan 0.000 0.431 60 F N 0.276 120.061 119.950 -0.274 0.000 2.161 60 F HA -0.176 4.351 4.527 0.000 0.000 0.300 60 F C 2.363 178.052 175.800 -0.185 0.000 1.089 60 F CA 1.055 58.928 58.000 -0.212 0.000 1.282 60 F CB -1.530 37.372 39.000 -0.164 0.000 1.010 60 F HN 0.194 nan 8.300 nan 0.000 0.485 61 D N 0.238 120.625 120.400 -0.021 0.000 2.104 61 D HA -0.138 4.502 4.640 0.000 0.000 0.194 61 D C 2.610 178.850 176.300 -0.100 0.000 0.994 61 D CA 1.215 55.181 54.000 -0.056 0.000 0.830 61 D CB -0.675 40.081 40.800 -0.074 0.000 0.959 61 D HN 0.098 nan 8.370 nan 0.000 0.452 62 V N 1.284 121.089 119.914 -0.181 0.000 2.343 62 V HA -0.200 3.921 4.120 0.000 0.000 0.247 62 V C 2.398 178.291 176.094 -0.335 0.000 1.051 62 V CA 0.896 63.055 62.300 -0.235 0.000 1.036 62 V CB -0.209 31.419 31.823 -0.325 0.000 0.654 62 V HN 0.177 nan 8.190 nan 0.000 0.451 63 I N 0.200 120.522 120.570 -0.414 0.000 2.226 63 I HA -0.199 3.971 4.170 0.000 0.000 0.245 63 I C 2.232 178.274 176.117 -0.126 0.000 1.100 63 I CA 1.748 62.811 61.300 -0.394 0.000 1.374 63 I CB -1.180 36.672 38.000 -0.247 0.000 1.057 63 I HN 0.355 nan 8.210 nan 0.000 0.413 64 D N 0.367 120.722 120.400 -0.076 0.000 2.162 64 D HA -0.080 4.560 4.640 0.000 0.000 0.203 64 D C 1.758 178.051 176.300 -0.012 0.000 0.967 64 D CA 0.854 54.837 54.000 -0.027 0.000 0.840 64 D CB -0.047 40.743 40.800 -0.017 0.000 0.972 64 D HN 0.335 nan 8.370 nan 0.000 0.482 65 N N -0.584 118.104 118.700 -0.020 0.000 2.368 65 N HA 0.016 4.756 4.740 0.000 0.000 0.178 65 N C 1.569 177.081 175.510 0.003 0.000 1.076 65 N CA 0.215 53.263 53.050 -0.003 0.000 0.889 65 N CB 1.152 39.637 38.487 -0.004 0.000 1.040 65 N HN 0.063 nan 8.380 nan 0.000 0.463 66 V N -0.017 119.910 119.914 0.020 0.000 3.013 66 V HA 0.235 4.355 4.120 0.000 0.000 0.238 66 V C 0.279 176.405 176.094 0.054 0.000 1.161 66 V CA 0.217 62.560 62.300 0.072 0.000 1.170 66 V CB 0.115 32.043 31.823 0.175 0.000 0.917 66 V HN -0.081 nan 8.190 nan 0.000 0.478 67 F N 0.994 120.833 119.950 -0.184 0.000 2.406 67 F HA 0.427 4.954 4.527 0.000 0.000 0.327 67 F C 0.742 176.316 175.800 -0.376 0.000 1.153 67 F CA -0.748 57.135 58.000 -0.196 0.000 1.218 67 F CB 0.022 39.004 39.000 -0.030 0.000 1.215 67 F HN 0.143 nan 8.300 nan 0.000 0.570 68 H N 0.420 119.589 119.070 0.165 0.000 2.569 68 H HA 0.314 4.870 4.556 0.000 0.000 0.357 68 H C -2.362 173.013 175.328 0.077 0.000 1.153 68 H CA -2.242 53.855 56.048 0.082 0.000 1.193 68 H CB 1.357 31.127 29.762 0.013 0.000 1.602 68 H HN 0.122 nan 8.280 nan 0.000 0.523 69 P HA -0.006 nan 4.420 nan 0.000 0.264 69 P C -0.402 176.950 177.300 0.086 0.000 1.183 69 P CA 0.303 63.471 63.100 0.112 0.000 0.763 69 P CB 0.532 32.280 31.700 0.079 0.000 0.807 70 S N 4.852 120.592 115.700 0.066 0.000 2.252 70 S HA 0.232 4.702 4.470 0.000 0.000 0.187 70 S C -1.488 173.128 174.600 0.027 0.000 1.587 70 S CA -0.944 57.280 58.200 0.039 0.000 1.215 70 S CB 0.680 63.903 63.200 0.040 0.000 1.085 70 S HN 0.432 nan 8.310 nan 0.000 0.466 71 P HA -0.102 nan 4.420 nan 0.000 0.219 71 P C 0.632 177.937 177.300 0.008 0.000 1.146 71 P CA 1.149 64.256 63.100 0.012 0.000 0.808 71 P CB 0.308 32.012 31.700 0.006 0.000 0.779 72 E N -0.643 119.559 120.200 0.003 0.000 2.463 72 E HA 0.236 4.587 4.350 0.000 0.000 0.193 72 E C 0.803 177.407 176.600 0.007 0.000 1.041 72 E CA -0.384 56.016 56.400 0.000 0.000 0.879 72 E CB -0.262 29.432 29.700 -0.010 0.000 0.997 72 E HN 0.171 nan 8.360 nan 0.000 0.478 73 A N 1.442 124.273 122.820 0.018 0.000 2.477 73 A HA 0.248 4.568 4.320 0.000 0.000 0.246 73 A C 0.183 177.787 177.584 0.033 0.000 1.078 73 A CA 0.236 52.292 52.037 0.033 0.000 0.770 73 A CB 0.324 19.357 19.000 0.054 0.000 1.011 73 A HN -0.053 nan 8.150 nan 0.000 0.494 74 K N 0.939 121.362 120.400 0.040 0.000 2.507 74 K HA 0.598 4.918 4.320 0.000 0.000 0.251 74 K C -0.843 175.791 176.600 0.057 0.000 0.943 74 K CA -0.355 55.955 56.287 0.038 0.000 0.794 74 K CB 2.377 34.893 32.500 0.026 0.000 1.188 74 K HN 0.827 nan 8.250 nan 0.000 0.428 75 A N 1.614 124.470 122.820 0.060 0.000 2.355 75 A HA 0.878 5.198 4.320 0.000 0.000 0.324 75 A C -1.210 176.415 177.584 0.068 0.000 1.117 75 A CA -0.682 51.405 52.037 0.083 0.000 0.785 75 A CB 1.556 20.612 19.000 0.094 0.000 1.254 75 A HN 0.693 nan 8.150 nan 0.000 0.453 76 A N 1.766 124.633 122.820 0.078 0.000 2.343 76 A HA 0.651 4.971 4.320 0.000 0.000 0.308 76 A C -0.625 177.005 177.584 0.076 0.000 1.092 76 A CA -0.397 51.681 52.037 0.068 0.000 0.751 76 A CB 0.446 19.483 19.000 0.062 0.000 1.203 76 A HN 0.718 nan 8.150 nan 0.000 0.452 77 I N 3.491 124.101 120.570 0.065 0.000 2.260 77 I HA 0.143 4.313 4.170 0.000 0.000 0.297 77 I C 1.526 177.700 176.117 0.095 0.000 1.143 77 I CA -0.136 61.200 61.300 0.058 0.000 1.271 77 I CB 0.967 38.966 38.000 -0.002 0.000 1.461 77 I HN 0.819 nan 8.210 nan 0.000 0.530 78 A N 6.502 129.380 122.820 0.096 0.000 1.933 78 A HA -0.048 4.273 4.320 0.000 0.000 0.218 78 A C 1.283 178.942 177.584 0.125 0.000 1.175 78 A CA 1.154 53.252 52.037 0.103 0.000 0.628 78 A CB 0.064 19.123 19.000 0.098 0.000 0.814 78 A HN 0.725 nan 8.150 nan 0.000 0.444 79 R N -1.123 119.462 120.500 0.142 0.000 2.579 79 R HA 0.552 4.892 4.340 0.000 0.000 0.260 79 R C -2.359 174.038 176.300 0.162 0.000 1.103 79 R CA -0.548 55.650 56.100 0.163 0.000 0.942 79 R CB 0.884 31.281 30.300 0.161 0.000 1.251 79 R HN 0.189 nan 8.270 nan 0.000 0.450 80 I N 3.388 124.084 120.570 0.210 0.000 2.439 80 I HA 0.273 4.443 4.170 0.000 0.000 0.283 80 I C -1.028 175.222 176.117 0.222 0.000 1.023 80 I CA -0.927 60.463 61.300 0.150 0.000 1.100 80 I CB 2.043 40.070 38.000 0.044 0.000 1.238 80 I HN 0.463 nan 8.210 nan 0.000 0.445 81 D N 7.388 127.876 120.400 0.147 0.000 2.249 81 D HA 0.574 5.214 4.640 0.000 0.000 0.246 81 D C -0.407 175.960 176.300 0.112 0.000 1.114 81 D CA 0.161 54.260 54.000 0.165 0.000 0.854 81 D CB 1.650 42.520 40.800 0.116 0.000 1.132 81 D HN 0.296 nan 8.370 nan 0.000 0.461 82 I N 1.868 122.547 120.570 0.181 0.000 2.447 82 I HA 0.356 4.526 4.170 0.000 0.000 0.287 82 I C -0.818 175.401 176.117 0.171 0.000 1.023 82 I CA -0.959 60.395 61.300 0.089 0.000 1.083 82 I CB 2.061 40.014 38.000 -0.077 0.000 1.245 82 I HN -0.078 nan 8.210 nan 0.000 0.434 83 V N 5.658 125.676 119.914 0.172 0.000 2.419 83 V HA 0.589 4.709 4.120 0.000 0.000 0.287 83 V C 0.856 177.056 176.094 0.176 0.000 1.017 83 V CA 0.009 62.404 62.300 0.159 0.000 0.844 83 V CB 0.704 32.598 31.823 0.120 0.000 1.011 83 V HN 1.122 nan 8.190 nan 0.000 0.429 84 G N 5.249 114.150 108.800 0.168 0.000 2.672 84 G HA2 -0.410 3.551 3.960 0.000 0.000 0.332 84 G HA3 -0.410 3.551 3.960 0.000 0.000 0.332 84 G C 1.124 176.131 174.900 0.178 0.000 1.213 84 G CA 1.428 46.612 45.100 0.141 0.000 0.980 84 G HN 1.336 nan 8.290 nan 0.000 0.548 85 T N -0.858 113.744 114.554 0.079 0.000 3.107 85 T HA 0.667 5.017 4.350 0.000 0.000 0.249 85 T C 0.690 175.433 174.700 0.072 0.000 1.096 85 T CA 1.421 63.477 62.100 -0.073 0.000 1.012 85 T CB 0.237 69.034 68.868 -0.119 0.000 0.977 85 T HN 1.877 nan 8.240 nan 0.000 0.527 86 A N 0.522 123.519 122.820 0.295 0.000 2.355 86 A HA 0.953 5.273 4.320 0.000 0.000 0.324 86 A C -0.319 177.483 177.584 0.364 0.000 1.117 86 A CA -0.648 51.587 52.037 0.331 0.000 0.785 86 A CB 1.521 20.623 19.000 0.171 0.000 1.254 86 A HN 0.882 nan 8.150 nan 0.000 0.453 87 A N 0.356 123.333 122.820 0.262 0.000 2.594 87 A HA 0.827 5.147 4.320 0.000 0.000 0.295 87 A C -0.613 177.003 177.584 0.052 0.000 1.071 87 A CA 0.063 52.121 52.037 0.035 0.000 0.685 87 A CB 1.352 20.128 19.000 -0.374 0.000 1.285 87 A HN 1.958 nan 8.150 nan 0.000 0.405 88 S N 0.039 115.764 115.700 0.041 0.000 2.614 88 S HA 0.775 5.245 4.470 0.000 0.000 0.288 88 S C -0.612 174.055 174.600 0.112 0.000 1.137 88 S CA 0.262 58.520 58.200 0.098 0.000 0.992 88 S CB 1.151 64.413 63.200 0.102 0.000 1.026 88 S HN 2.214 nan 8.310 nan 0.000 0.486 89 A N 4.096 127.022 122.820 0.176 0.000 2.401 89 A HA 0.843 5.163 4.320 0.000 0.000 0.310 89 A C -0.540 177.243 177.584 0.331 0.000 1.075 89 A CA -0.891 51.245 52.037 0.165 0.000 0.746 89 A CB 1.413 20.406 19.000 -0.012 0.000 1.277 89 A HN 0.862 nan 8.150 nan 0.000 0.425 90 R N 2.074 122.724 120.500 0.249 0.000 2.387 90 R HA 0.698 5.038 4.340 0.000 0.000 0.314 90 R C -1.678 174.694 176.300 0.121 0.000 0.958 90 R CA -0.425 55.772 56.100 0.161 0.000 0.846 90 R CB 0.730 31.124 30.300 0.156 0.000 1.147 90 R HN 0.685 nan 8.270 nan 0.000 0.447 91 I N 3.451 124.107 120.570 0.143 0.000 2.436 91 I HA 0.280 4.450 4.170 0.000 0.000 0.289 91 I C -0.995 175.211 176.117 0.149 0.000 1.010 91 I CA -0.937 60.468 61.300 0.175 0.000 1.098 91 I CB 2.246 40.425 38.000 0.298 0.000 1.266 91 I HN 0.558 nan 8.210 nan 0.000 0.434 92 D N 4.035 124.512 120.400 0.128 0.000 2.217 92 D HA 0.540 5.180 4.640 0.000 0.000 0.243 92 D C -0.795 175.597 176.300 0.153 0.000 1.054 92 D CA 0.006 54.087 54.000 0.134 0.000 0.838 92 D CB 1.942 42.789 40.800 0.080 0.000 1.162 92 D HN 0.377 nan 8.370 nan 0.000 0.472 93 T N 1.789 116.459 114.554 0.194 0.000 2.879 93 T HA 0.375 4.725 4.350 0.000 0.000 0.290 93 T C -1.112 173.666 174.700 0.130 0.000 0.993 93 T CA -0.904 61.309 62.100 0.187 0.000 0.975 93 T CB 1.297 70.337 68.868 0.287 0.000 0.981 93 T HN 0.142 nan 8.240 nan 0.000 0.439 94 D N 2.093 122.533 120.400 0.068 0.000 2.163 94 D HA 0.360 5.000 4.640 0.000 0.000 0.248 94 D C -0.020 176.293 176.300 0.023 0.000 1.035 94 D CA -0.143 53.867 54.000 0.017 0.000 0.872 94 D CB 0.984 41.781 40.800 -0.006 0.000 1.183 94 D HN 0.550 nan 8.370 nan 0.000 0.445 95 D N 0.921 121.312 120.400 -0.014 0.000 2.716 95 D HA -0.211 4.429 4.640 0.000 0.000 0.239 95 D C -0.232 176.062 176.300 -0.009 0.000 1.125 95 D CA 0.446 54.425 54.000 -0.034 0.000 0.681 95 D CB -1.101 39.681 40.800 -0.030 0.000 1.070 95 D HN 0.387 nan 8.370 nan 0.000 0.432 96 I N 0.027 120.611 120.570 0.024 0.000 2.330 96 I HA 0.111 4.281 4.170 0.000 0.000 0.286 96 I C 0.183 176.256 176.117 -0.073 0.000 1.025 96 I CA -0.098 61.243 61.300 0.068 0.000 1.197 96 I CB 0.581 38.729 38.000 0.248 0.000 1.358 96 I HN 0.072 nan 8.210 nan 0.000 0.467 97 S N 5.206 120.805 115.700 -0.168 0.000 3.549 97 S HA -0.214 4.256 4.470 0.000 0.000 0.366 97 S C 1.134 175.465 174.600 -0.448 0.000 1.012 97 S CA 0.994 59.006 58.200 -0.312 0.000 1.141 97 S CB -1.549 61.205 63.200 -0.742 0.000 0.910 97 S HN 1.446 nan 8.310 nan 0.000 0.471 98 G N -1.419 107.160 108.800 -0.368 0.000 2.179 98 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 98 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 98 G C -0.086 174.436 174.900 -0.629 0.000 0.977 98 G CA 0.326 45.126 45.100 -0.500 0.000 0.641 98 G HN 0.625 nan 8.290 nan 0.000 0.533 99 F N 0.037 119.815 119.950 -0.288 0.000 2.483 99 F HA 0.779 5.306 4.527 0.000 0.000 0.329 99 F C 0.714 176.251 175.800 -0.438 0.000 1.064 99 F CA -1.123 56.602 58.000 -0.459 0.000 0.986 99 F CB 1.503 40.035 39.000 -0.781 0.000 1.218 99 F HN 0.100 nan 8.300 nan 0.000 0.484 100 R N 1.988 122.330 120.500 -0.264 0.000 2.480 100 R HA 0.629 4.969 4.340 0.000 0.000 0.306 100 R C -2.125 174.051 176.300 -0.206 0.000 0.958 100 R CA -0.325 55.672 56.100 -0.173 0.000 0.861 100 R CB 0.733 30.969 30.300 -0.106 0.000 1.171 100 R HN 0.524 nan 8.270 nan 0.000 0.445 101 F N 0.837 120.940 119.950 0.254 0.000 2.561 101 F HA 0.458 4.985 4.527 0.000 0.000 0.321 101 F C 0.044 176.031 175.800 0.312 0.000 1.065 101 F CA -0.674 57.509 58.000 0.304 0.000 0.934 101 F CB 2.729 41.851 39.000 0.203 0.000 1.215 101 F HN 0.312 nan 8.300 nan 0.000 0.471 102 T N 1.578 116.453 114.554 0.535 0.000 2.792 102 T HA 0.410 4.760 4.350 0.000 0.000 0.280 102 T C -1.307 173.425 174.700 0.053 0.000 0.990 102 T CA -0.748 61.492 62.100 0.234 0.000 0.960 102 T CB 1.037 70.016 68.868 0.185 0.000 0.939 102 T HN 0.292 nan 8.240 nan 0.000 0.439 103 D N 1.773 122.116 120.400 -0.094 0.000 2.248 103 D HA 0.525 5.165 4.640 0.000 0.000 0.246 103 D C -0.901 175.121 176.300 -0.464 0.000 1.027 103 D CA -0.322 53.550 54.000 -0.214 0.000 0.853 103 D CB 1.583 42.314 40.800 -0.115 0.000 1.243 103 D HN 0.309 nan 8.370 nan 0.000 0.462 104 F N 1.171 121.004 119.950 -0.195 0.000 2.493 104 F HA 0.460 4.987 4.527 0.000 0.000 0.329 104 F C -0.355 175.247 175.800 -0.330 0.000 1.126 104 F CA -0.810 57.126 58.000 -0.107 0.000 0.937 104 F CB 1.138 40.122 39.000 -0.027 0.000 1.146 104 F HN 0.096 nan 8.300 nan 0.000 0.442 105 F N 1.905 121.946 119.950 0.152 0.000 2.495 105 F HA 0.461 4.988 4.527 0.000 0.000 0.327 105 F C -0.009 175.827 175.800 0.059 0.000 1.103 105 F CA -0.952 57.077 58.000 0.049 0.000 0.949 105 F CB 1.433 40.390 39.000 -0.072 0.000 1.142 105 F HN 0.294 nan 8.300 nan 0.000 0.457 106 N N 3.219 122.054 118.700 0.224 0.000 2.419 106 N HA 0.657 5.397 4.740 0.000 0.000 0.277 106 N C -1.286 174.330 175.510 0.176 0.000 1.006 106 N CA -0.392 52.759 53.050 0.169 0.000 0.923 106 N CB 1.606 40.168 38.487 0.125 0.000 1.140 106 N HN 0.410 nan 8.380 nan 0.000 0.488 107 L N 1.818 123.145 121.223 0.174 0.000 2.354 107 L HA 0.646 4.986 4.340 0.000 0.000 0.264 107 L C -0.538 176.541 176.870 0.349 0.000 1.008 107 L CA -0.548 54.426 54.840 0.223 0.000 0.819 107 L CB 1.917 44.077 42.059 0.169 0.000 1.339 107 L HN 0.236 nan 8.230 nan 0.000 0.420 108 L N 1.292 122.709 121.223 0.323 0.000 2.371 108 L HA 0.538 4.879 4.340 0.000 0.000 0.262 108 L C -0.481 176.314 176.870 -0.125 0.000 1.006 108 L CA -0.746 54.190 54.840 0.160 0.000 0.818 108 L CB 2.328 44.417 42.059 0.051 0.000 1.354 108 L HN 0.493 nan 8.230 nan 0.000 0.415 109 K N 2.067 122.066 120.400 -0.668 0.000 2.257 109 K HA 0.460 4.780 4.320 0.000 0.000 0.270 109 K C -1.383 174.931 176.600 -0.478 0.000 1.098 109 K CA -0.349 55.318 56.287 -1.033 0.000 0.943 109 K CB 0.768 32.222 32.500 -1.744 0.000 1.316 109 K HN 0.336 nan 8.250 nan 0.000 0.447 110 V N 4.618 124.352 119.914 -0.299 0.000 2.394 110 V HA 0.090 4.210 4.120 0.000 0.000 0.282 110 V C 0.108 176.113 176.094 -0.147 0.000 1.031 110 V CA -0.591 61.609 62.300 -0.166 0.000 0.881 110 V CB 1.181 32.953 31.823 -0.086 0.000 0.982 110 V HN 0.914 nan 8.190 nan 0.000 0.451 111 E N 4.046 124.173 120.200 -0.123 0.000 2.122 111 E HA -0.314 4.036 4.350 0.000 0.000 0.198 111 E C 1.298 177.831 176.600 -0.112 0.000 1.352 111 E CA 0.630 56.971 56.400 -0.099 0.000 0.705 111 E CB -1.076 28.587 29.700 -0.063 0.000 1.084 111 E HN 1.387 nan 8.360 nan 0.000 0.337 112 G N -0.196 108.505 108.800 -0.166 0.000 2.179 112 G HA2 -0.306 3.655 3.960 0.000 0.000 0.260 112 G HA3 -0.306 3.655 3.960 0.000 0.000 0.260 112 G C -0.015 174.774 174.900 -0.184 0.000 0.977 112 G CA 0.673 45.673 45.100 -0.166 0.000 0.641 112 G HN 0.170 nan 8.290 nan 0.000 0.533 113 K N -0.529 119.750 120.400 -0.203 0.000 2.443 113 K HA 0.428 4.748 4.320 0.000 0.000 0.252 113 K C -0.607 175.888 176.600 -0.175 0.000 0.933 113 K CA -1.023 55.184 56.287 -0.133 0.000 0.792 113 K CB 1.247 33.720 32.500 -0.045 0.000 1.185 113 K HN 0.190 nan 8.250 nan 0.000 0.425 114 W N 1.214 122.480 121.300 -0.057 0.000 2.216 114 W HA 0.226 4.886 4.660 0.000 0.000 0.326 114 W C 0.910 177.379 176.519 -0.084 0.000 1.319 114 W CA 0.498 57.799 57.345 -0.073 0.000 1.213 114 W CB 0.969 30.368 29.460 -0.102 0.000 1.171 114 W HN 0.321 nan 8.180 nan 0.000 0.557 115 T N 2.373 117.038 114.554 0.186 0.000 2.952 115 T HA 0.414 4.765 4.350 0.000 0.000 0.305 115 T C -1.173 173.570 174.700 0.072 0.000 1.064 115 T CA -0.718 61.426 62.100 0.074 0.000 1.008 115 T CB 0.760 69.659 68.868 0.053 0.000 1.078 115 T HN 0.080 nan 8.240 nan 0.000 0.459 116 V N 5.976 125.870 119.914 -0.033 0.000 2.508 116 V HA 0.187 4.307 4.120 0.000 0.000 0.281 116 V C 1.577 177.767 176.094 0.160 0.000 1.041 116 V CA 0.256 62.565 62.300 0.014 0.000 1.016 116 V CB 1.017 32.704 31.823 -0.226 0.000 0.984 116 V HN 0.835 nan 8.190 nan 0.000 0.478 117 V N 1.596 121.612 119.914 0.170 0.000 3.621 117 V HA 0.399 4.519 4.120 0.000 0.000 0.263 117 V C 0.643 176.834 176.094 0.162 0.000 1.272 117 V CA 0.677 63.074 62.300 0.162 0.000 1.080 117 V CB 0.740 32.633 31.823 0.118 0.000 0.816 117 V HN 0.718 nan 8.190 nan 0.000 0.451 118 S N 0.508 116.313 115.700 0.174 0.000 2.614 118 S HA 0.527 4.997 4.470 0.000 0.000 0.275 118 S C -1.101 173.554 174.600 0.091 0.000 1.161 118 S CA -0.662 57.618 58.200 0.133 0.000 0.969 118 S CB 1.805 65.074 63.200 0.115 0.000 1.059 118 S HN 0.556 nan 8.310 nan 0.000 0.482 119 K N 5.215 125.620 120.400 0.010 0.000 2.292 119 K HA 0.711 5.031 4.320 0.000 0.000 0.257 119 K C -0.628 175.906 176.600 -0.110 0.000 0.940 119 K CA -0.852 55.288 56.287 -0.245 0.000 0.811 119 K CB 0.931 33.240 32.500 -0.319 0.000 1.120 119 K HN 0.777 nan 8.250 nan 0.000 0.428 120 I N 0.781 121.287 120.570 -0.108 0.000 3.002 120 I HA 0.676 4.846 4.170 0.000 0.000 0.310 120 I C -1.427 174.722 176.117 0.053 0.000 1.087 120 I CA -1.140 60.172 61.300 0.020 0.000 1.017 120 I CB 1.792 39.824 38.000 0.053 0.000 1.226 120 I HN 0.693 nan 8.210 nan 0.000 0.443 121 Y N 0.442 120.740 120.300 -0.003 0.000 2.597 121 Y HA 0.696 5.246 4.550 0.000 0.000 0.340 121 Y C -1.481 174.512 175.900 0.154 0.000 1.097 121 Y CA -1.248 56.865 58.100 0.022 0.000 1.037 121 Y CB 0.832 39.231 38.460 -0.102 0.000 1.305 121 Y HN 0.820 nan 8.280 nan 0.000 0.463 122 H N 0.384 119.557 119.070 0.171 0.000 2.489 122 H HA 0.638 5.194 4.556 0.000 0.000 0.343 122 H C -1.269 174.246 175.328 0.311 0.000 1.086 122 H CA -0.527 55.585 56.048 0.106 0.000 1.198 122 H CB 1.915 31.654 29.762 -0.039 0.000 1.490 122 H HN 0.852 nan 8.280 nan 0.000 0.504 123 T N 5.718 120.103 114.554 -0.281 0.000 2.733 123 T HA 0.173 4.524 4.350 0.000 0.000 0.294 123 T C -0.147 174.220 174.700 -0.556 0.000 0.956 123 T CA -0.612 61.383 62.100 -0.176 0.000 0.987 123 T CB -0.070 68.811 68.868 0.022 0.000 0.920 123 T HN 0.533 nan 8.240 nan 0.000 0.470 124 H N 3.809 122.735 119.070 -0.239 0.000 2.615 124 H HA 0.208 4.765 4.556 0.000 0.000 0.363 124 H C -1.829 173.471 175.328 -0.047 0.000 1.148 124 H CA -1.493 54.512 56.048 -0.072 0.000 1.401 124 H CB 0.673 30.454 29.762 0.032 0.000 1.461 124 H HN 0.417 nan 8.280 nan 0.000 0.588 125 P HA 0.004 nan 4.420 nan 0.000 0.269 125 P C -0.158 177.176 177.300 0.056 0.000 1.209 125 P CA -0.190 62.955 63.100 0.076 0.000 0.776 125 P CB 0.738 32.488 31.700 0.084 0.000 0.876 126 S N 0.000 115.714 115.700 0.023 0.000 2.498 126 S HA 0.000 4.470 4.470 0.000 0.000 0.327 126 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 126 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517