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 2p7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYXXXXXTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLKR YH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 I N 2.982 123.548 120.570 -0.006 0.000 2.421 2 I HA 0.296 4.467 4.170 0.001 0.000 0.291 2 I C 1.506 177.622 176.117 -0.002 0.000 1.089 2 I CA 0.907 62.203 61.300 -0.006 0.000 1.354 2 I CB -0.053 37.942 38.000 -0.010 0.000 1.413 2 I HN 0.793 nan 8.210 nan 0.000 0.513 3 S N 5.368 121.068 115.700 0.001 0.000 2.387 3 S HA 0.293 4.764 4.470 0.001 0.000 0.226 3 S C 1.108 175.715 174.600 0.011 0.000 1.026 3 S CA 1.167 59.370 58.200 0.006 0.000 0.972 3 S CB 0.145 63.349 63.200 0.006 0.000 0.814 3 S HN 0.840 nan 8.310 nan 0.000 0.477 4 G N -0.843 107.964 108.800 0.012 0.000 2.325 4 G HA2 0.434 4.395 3.960 0.001 0.000 0.295 4 G HA3 0.434 4.395 3.960 0.001 0.000 0.295 4 G C -1.869 173.043 174.900 0.020 0.000 1.274 4 G CA -0.556 44.557 45.100 0.020 0.000 0.857 4 G HN 0.487 nan 8.290 nan 0.000 0.499 5 L N 1.275 122.519 121.223 0.035 0.000 2.410 5 L HA 0.536 4.876 4.340 0.001 0.000 0.273 5 L C 1.804 178.720 176.870 0.078 0.000 1.152 5 L CA 1.054 55.918 54.840 0.040 0.000 0.855 5 L CB 1.467 43.558 42.059 0.054 0.000 1.129 5 L HN 0.684 nan 8.230 nan 0.000 0.463 6 S N 3.899 119.632 115.700 0.056 0.000 2.341 6 S HA 0.099 4.569 4.470 0.001 0.000 0.216 6 S C 0.209 174.984 174.600 0.293 0.000 1.034 6 S CA 0.802 59.079 58.200 0.129 0.000 0.964 6 S CB -0.078 63.197 63.200 0.126 0.000 0.882 6 S HN 0.874 nan 8.310 nan 0.000 0.469 7 H N -1.777 117.379 119.070 0.143 0.000 2.935 7 H HA 0.443 4.999 4.556 0.001 0.000 0.297 7 H C -1.686 173.722 175.328 0.134 0.000 1.423 7 H CA -0.939 55.245 56.048 0.227 0.000 1.161 7 H CB 0.035 29.995 29.762 0.330 0.000 1.841 7 H HN 0.279 nan 8.280 nan 0.000 0.506 8 I N 1.151 121.846 120.570 0.208 0.000 2.509 8 I HA 0.329 4.499 4.170 0.001 0.000 0.293 8 I C -0.401 175.793 176.117 0.128 0.000 1.020 8 I CA -0.545 60.797 61.300 0.071 0.000 1.088 8 I CB 2.363 40.386 38.000 0.038 0.000 1.267 8 I HN 0.518 nan 8.210 nan 0.000 0.430 9 T N 6.704 121.311 114.554 0.089 0.000 2.786 9 T HA 0.579 4.930 4.350 0.001 0.000 0.283 9 T C -0.379 174.329 174.700 0.013 0.000 0.992 9 T CA -0.428 61.708 62.100 0.060 0.000 0.954 9 T CB 0.886 69.825 68.868 0.118 0.000 0.934 9 T HN 0.248 nan 8.240 nan 0.000 0.440 10 L N 4.172 125.387 121.223 -0.014 0.000 2.317 10 L HA 0.596 4.936 4.340 0.001 0.000 0.281 10 L C -0.377 176.532 176.870 0.065 0.000 1.024 10 L CA -1.239 53.574 54.840 -0.045 0.000 0.810 10 L CB 1.428 43.330 42.059 -0.262 0.000 1.240 10 L HN 0.378 nan 8.230 nan 0.000 0.427 11 I N 3.983 124.652 120.570 0.165 0.000 2.359 11 I HA 0.476 4.646 4.170 0.001 0.000 0.294 11 I C 0.069 176.320 176.117 0.222 0.000 0.987 11 I CA -0.491 60.901 61.300 0.155 0.000 1.225 11 I CB 1.609 39.678 38.000 0.114 0.000 1.366 11 I HN 0.305 nan 8.210 nan 0.000 0.466 12 V N 3.172 123.184 119.914 0.163 0.000 3.049 12 V HA 0.518 4.638 4.120 0.001 0.000 0.309 12 V C 0.573 176.731 176.094 0.108 0.000 1.148 12 V CA -0.962 61.438 62.300 0.167 0.000 0.990 12 V CB 2.268 34.208 31.823 0.194 0.000 1.039 12 V HN 0.738 nan 8.190 nan 0.000 0.430 13 K N 0.849 121.303 120.400 0.089 0.000 2.103 13 K HA 0.024 4.344 4.320 0.001 0.000 0.204 13 K C 0.496 177.127 176.600 0.053 0.000 1.052 13 K CA 1.827 58.148 56.287 0.058 0.000 0.945 13 K CB 0.162 32.685 32.500 0.039 0.000 0.722 13 K HN 0.929 nan 8.250 nan 0.000 0.443 14 D N 0.283 120.719 120.400 0.061 0.000 2.473 14 D HA -0.002 4.639 4.640 0.001 0.000 0.253 14 D C 0.396 176.741 176.300 0.076 0.000 1.233 14 D CA -0.368 53.658 54.000 0.044 0.000 0.908 14 D CB 1.470 42.267 40.800 -0.005 0.000 1.170 14 D HN 0.049 nan 8.370 nan 0.000 0.558 15 L N 4.898 126.175 121.223 0.089 0.000 2.187 15 L HA -0.070 4.270 4.340 0.001 0.000 0.213 15 L C 1.089 178.038 176.870 0.131 0.000 1.100 15 L CA 1.836 56.752 54.840 0.126 0.000 0.765 15 L CB -0.558 41.569 42.059 0.115 0.000 0.904 15 L HN 0.287 nan 8.230 nan 0.000 0.437 16 N N -0.211 118.541 118.700 0.085 0.000 2.250 16 N HA -0.091 4.650 4.740 0.001 0.000 0.181 16 N C 1.710 177.262 175.510 0.070 0.000 1.017 16 N CA 1.155 54.252 53.050 0.079 0.000 0.866 16 N CB -0.080 38.433 38.487 0.042 0.000 0.985 16 N HN 0.413 nan 8.380 nan 0.000 0.429 17 K N -0.171 120.238 120.400 0.015 0.000 2.057 17 K HA -0.006 4.314 4.320 0.001 0.000 0.207 17 K C 1.748 178.487 176.600 0.231 0.000 1.049 17 K CA 1.427 57.683 56.287 -0.053 0.000 0.931 17 K CB -0.188 32.090 32.500 -0.369 0.000 0.714 17 K HN 0.135 nan 8.250 nan 0.000 0.440 18 T N 0.607 115.312 114.554 0.252 0.000 2.821 18 T HA -0.104 4.246 4.350 0.001 0.000 0.267 18 T C 1.876 176.712 174.700 0.227 0.000 1.046 18 T CA 1.521 63.816 62.100 0.325 0.000 1.139 18 T CB -0.314 68.699 68.868 0.241 0.000 0.871 18 T HN 0.243 nan 8.240 nan 0.000 0.454 19 T N 1.956 116.609 114.554 0.166 0.000 2.699 19 T HA -0.097 4.253 4.350 0.001 0.000 0.268 19 T C 2.340 177.082 174.700 0.070 0.000 1.036 19 T CA 1.293 63.450 62.100 0.095 0.000 1.147 19 T CB -0.454 68.561 68.868 0.245 0.000 0.862 19 T HN 0.464 nan 8.240 nan 0.000 0.446 20 A N 0.600 123.514 122.820 0.156 0.000 1.929 20 A HA 0.071 4.392 4.320 0.001 0.000 0.216 20 A C 1.976 179.656 177.584 0.160 0.000 1.176 20 A CA 1.004 53.126 52.037 0.141 0.000 0.628 20 A CB -0.872 18.221 19.000 0.155 0.000 0.816 20 A HN 0.482 nan 8.150 nan 0.000 0.444 21 F N 0.847 120.885 119.950 0.148 0.000 2.069 21 F HA -0.195 4.333 4.527 0.001 0.000 0.298 21 F C 1.901 177.664 175.800 -0.063 0.000 1.113 21 F CA 1.978 60.009 58.000 0.053 0.000 1.214 21 F CB -0.289 38.766 39.000 0.091 0.000 0.978 21 F HN 0.144 nan 8.300 nan 0.000 0.474 22 L N -0.382 120.813 121.223 -0.047 0.000 2.056 22 L HA -0.203 4.137 4.340 0.001 0.000 0.207 22 L C 2.553 179.314 176.870 -0.182 0.000 1.078 22 L CA 1.404 56.166 54.840 -0.129 0.000 0.749 22 L CB -0.825 41.017 42.059 -0.361 0.000 0.901 22 L HN 0.238 nan 8.230 nan 0.000 0.433 23 Q N -0.255 119.442 119.800 -0.171 0.000 2.020 23 Q HA -0.207 4.133 4.340 0.001 0.000 0.198 23 Q C 1.975 177.899 176.000 -0.127 0.000 0.974 23 Q CA 1.868 57.612 55.803 -0.098 0.000 0.829 23 Q CB -0.125 28.602 28.738 -0.019 0.000 0.894 23 Q HN 0.436 nan 8.270 nan 0.000 0.433 24 N N 0.015 118.627 118.700 -0.146 0.000 2.106 24 N HA -0.149 4.591 4.740 0.001 0.000 0.188 24 N C 1.555 176.895 175.510 -0.284 0.000 1.029 24 N CA 1.109 54.055 53.050 -0.173 0.000 0.848 24 N CB 0.132 38.540 38.487 -0.132 0.000 1.007 24 N HN 0.083 nan 8.380 nan 0.000 0.423 25 I N -0.527 119.759 120.570 -0.474 0.000 2.206 25 I HA -0.091 4.079 4.170 0.001 0.000 0.239 25 I C 1.100 176.886 176.117 -0.552 0.000 1.078 25 I CA 1.232 62.130 61.300 -0.669 0.000 1.367 25 I CB -1.300 35.924 38.000 -1.293 0.000 1.078 25 I HN 0.132 nan 8.210 nan 0.000 0.413 26 F N 0.805 120.564 119.950 -0.318 0.000 2.727 26 F HA 0.221 4.748 4.527 0.001 0.000 0.302 26 F C 0.716 176.385 175.800 -0.218 0.000 1.097 26 F CA -0.111 57.708 58.000 -0.302 0.000 1.330 26 F CB -0.216 38.484 39.000 -0.500 0.000 1.084 26 F HN 0.127 nan 8.300 nan 0.000 0.578 27 N N 0.689 119.357 118.700 -0.054 0.000 2.725 27 N HA -0.185 4.555 4.740 0.001 0.000 0.249 27 N C 0.162 175.660 175.510 -0.021 0.000 1.103 27 N CA 0.639 53.666 53.050 -0.039 0.000 0.707 27 N CB -1.080 37.390 38.487 -0.028 0.000 1.043 27 N HN 0.290 nan 8.380 nan 0.000 0.553 28 A N 0.643 123.446 122.820 -0.028 0.000 2.511 28 A HA 0.218 4.538 4.320 0.001 0.000 0.242 28 A C 0.620 178.286 177.584 0.136 0.000 1.069 28 A CA 0.172 52.209 52.037 0.001 0.000 0.763 28 A CB 0.341 19.263 19.000 -0.130 0.000 1.001 28 A HN 0.326 nan 8.150 nan 0.000 0.498 29 E N 1.795 122.088 120.200 0.154 0.000 2.109 29 E HA 0.305 4.656 4.350 0.001 0.000 0.278 29 E C -0.069 176.641 176.600 0.183 0.000 0.954 29 E CA -0.315 56.163 56.400 0.130 0.000 0.779 29 E CB 0.615 30.322 29.700 0.011 0.000 1.093 29 E HN 0.652 nan 8.360 nan 0.000 0.401 30 E N 4.176 124.468 120.200 0.154 0.000 2.384 30 E HA 0.094 4.445 4.350 0.001 0.000 0.266 30 E C -0.386 176.130 176.600 -0.140 0.000 1.012 30 E CA -0.482 55.804 56.400 -0.190 0.000 0.901 30 E CB 0.533 30.131 29.700 -0.170 0.000 0.967 30 E HN 0.448 nan 8.360 nan 0.000 0.435 31 I N 3.555 124.015 120.570 -0.184 0.000 2.676 31 I HA 0.216 4.387 4.170 0.001 0.000 0.309 31 I C 0.787 176.888 176.117 -0.028 0.000 0.990 31 I CA 0.186 61.462 61.300 -0.040 0.000 1.168 31 I CB 0.102 38.157 38.000 0.092 0.000 1.343 31 I HN 0.775 nan 8.210 nan 0.000 0.482 39 F N 1.383 121.343 119.950 0.017 0.000 2.837 39 F HA 0.510 5.037 4.527 0.001 0.000 0.328 39 F C 1.585 177.395 175.800 0.018 0.000 1.173 39 F CA 0.001 58.010 58.000 0.016 0.000 1.160 39 F CB 0.521 39.529 39.000 0.013 0.000 1.115 39 F HN 0.862 nan 8.300 nan 0.000 0.512 40 S N 0.820 116.601 115.700 0.136 0.000 2.573 40 S HA 0.391 4.861 4.470 0.001 0.000 0.277 40 S C 0.691 175.344 174.600 0.089 0.000 1.346 40 S CA -0.021 58.239 58.200 0.100 0.000 1.034 40 S CB 0.340 63.580 63.200 0.066 0.000 0.879 40 S HN 0.382 nan 8.310 nan 0.000 0.528 41 L N 1.703 122.971 121.223 0.074 0.000 2.728 41 L HA 0.244 4.585 4.340 0.001 0.000 0.235 41 L C -0.203 176.698 176.870 0.052 0.000 1.197 41 L CA 0.082 54.958 54.840 0.061 0.000 0.992 41 L CB -0.164 41.926 42.059 0.052 0.000 1.263 41 L HN 0.467 nan 8.230 nan 0.000 0.484 42 S N -0.636 115.096 115.700 0.053 0.000 2.609 42 S HA 0.395 4.866 4.470 0.001 0.000 0.250 42 S C -0.534 174.095 174.600 0.049 0.000 1.112 42 S CA -0.931 57.299 58.200 0.050 0.000 1.102 42 S CB 1.724 64.952 63.200 0.048 0.000 1.124 42 S HN -0.066 nan 8.310 nan 0.000 0.460 43 K N 2.505 122.934 120.400 0.047 0.000 2.210 43 K HA 0.631 4.951 4.320 0.001 0.000 0.236 43 K C 0.046 176.676 176.600 0.050 0.000 1.016 43 K CA -0.860 55.452 56.287 0.042 0.000 0.913 43 K CB 1.013 33.530 32.500 0.029 0.000 1.141 43 K HN 0.858 nan 8.250 nan 0.000 0.462 44 E N 0.018 120.249 120.200 0.050 0.000 2.383 44 E HA 0.483 4.833 4.350 0.001 0.000 0.275 44 E C -1.170 175.463 176.600 0.054 0.000 0.918 44 E CA -0.937 55.495 56.400 0.054 0.000 0.764 44 E CB 2.106 31.846 29.700 0.066 0.000 1.252 44 E HN 0.217 nan 8.360 nan 0.000 0.449 45 K N 1.547 121.970 120.400 0.039 0.000 2.385 45 K HA 0.492 4.813 4.320 0.001 0.000 0.248 45 K C -1.471 175.085 176.600 -0.073 0.000 0.955 45 K CA -0.812 55.460 56.287 -0.024 0.000 0.816 45 K CB 1.731 34.181 32.500 -0.083 0.000 1.250 45 K HN 0.358 nan 8.250 nan 0.000 0.434 46 F N 1.335 121.166 119.950 -0.198 0.000 2.492 46 F HA 0.525 5.053 4.527 0.001 0.000 0.327 46 F C -0.445 175.112 175.800 -0.404 0.000 1.079 46 F CA -0.429 57.517 58.000 -0.091 0.000 0.967 46 F CB 1.047 40.093 39.000 0.078 0.000 1.169 46 F HN 0.333 nan 8.300 nan 0.000 0.472 47 F N 2.305 122.390 119.950 0.224 0.000 2.620 47 F HA 0.635 5.162 4.527 0.001 0.000 0.320 47 F C -0.943 174.849 175.800 -0.013 0.000 1.069 47 F CA -1.012 57.035 58.000 0.078 0.000 0.953 47 F CB 1.707 40.723 39.000 0.026 0.000 1.322 47 F HN 0.001 nan 8.300 nan 0.000 0.479 48 L N 3.318 124.555 121.223 0.024 0.000 2.341 48 L HA 0.617 4.957 4.340 0.001 0.000 0.278 48 L C -1.025 175.781 176.870 -0.107 0.000 1.005 48 L CA -0.595 54.113 54.840 -0.220 0.000 0.818 48 L CB 1.979 43.778 42.059 -0.435 0.000 1.259 48 L HN 0.506 nan 8.230 nan 0.000 0.418 49 I N 3.315 123.811 120.570 -0.123 0.000 2.493 49 I HA 0.300 4.471 4.170 0.001 0.000 0.279 49 I C 0.651 176.712 176.117 -0.093 0.000 1.045 49 I CA -0.550 60.645 61.300 -0.175 0.000 1.106 49 I CB 1.741 39.512 38.000 -0.383 0.000 1.216 49 I HN 0.849 nan 8.210 nan 0.000 0.459 50 A N 4.490 127.261 122.820 -0.082 0.000 2.704 50 A HA -0.098 4.223 4.320 0.001 0.000 0.299 50 A C 1.493 179.085 177.584 0.014 0.000 1.507 50 A CA 1.215 53.243 52.037 -0.015 0.000 0.776 50 A CB -1.726 17.293 19.000 0.032 0.000 1.027 50 A HN 1.818 nan 8.150 nan 0.000 0.475 51 G N -2.991 105.778 108.800 -0.053 0.000 2.234 51 G HA2 -0.004 3.957 3.960 0.001 0.000 0.235 51 G HA3 -0.004 3.957 3.960 0.001 0.000 0.235 51 G C 0.206 175.102 174.900 -0.007 0.000 0.997 51 G CA 0.452 45.529 45.100 -0.038 0.000 0.623 51 G HN 2.162 nan 8.290 nan 0.000 0.514 52 L N 1.263 122.513 121.223 0.045 0.000 2.319 52 L HA 0.738 5.078 4.340 0.001 0.000 0.280 52 L C -0.065 176.860 176.870 0.091 0.000 1.099 52 L CA -1.320 53.610 54.840 0.150 0.000 0.828 52 L CB 0.138 42.335 42.059 0.230 0.000 1.150 52 L HN 0.147 nan 8.230 nan 0.000 0.442 53 W N 6.821 128.245 121.300 0.206 0.000 2.437 53 W HA 0.449 5.109 4.660 0.001 0.000 0.312 53 W C -0.069 176.632 176.519 0.303 0.000 1.242 53 W CA -0.054 57.465 57.345 0.290 0.000 1.340 53 W CB 0.587 30.241 29.460 0.323 0.000 1.327 53 W HN 0.404 nan 8.180 nan 0.000 0.476 54 I N 4.998 125.812 120.570 0.407 0.000 2.406 54 I HA 0.418 4.589 4.170 0.001 0.000 0.290 54 I C -0.639 175.472 176.117 -0.009 0.000 0.999 54 I CA -0.533 60.902 61.300 0.226 0.000 1.124 54 I CB 0.622 38.733 38.000 0.184 0.000 1.289 54 I HN 0.435 nan 8.210 nan 0.000 0.441 55 C N 8.672 127.773 119.300 -0.332 0.000 2.341 55 C HA 0.646 5.107 4.460 0.001 0.000 0.338 55 C C -0.302 174.568 174.990 -0.200 0.000 1.257 55 C CA -0.615 57.966 59.018 -0.727 0.000 1.883 55 C CB 0.022 27.062 27.740 -1.166 0.000 2.334 55 C HN 0.640 nan 8.230 nan 0.000 0.524 56 I N 6.641 127.176 120.570 -0.059 0.000 2.530 56 I HA 0.523 4.694 4.170 0.001 0.000 0.297 56 I C -0.250 175.891 176.117 0.039 0.000 1.011 56 I CA -0.579 60.750 61.300 0.048 0.000 1.107 56 I CB 1.549 39.642 38.000 0.155 0.000 1.285 56 I HN 0.825 nan 8.210 nan 0.000 0.436 57 M N 4.493 124.126 119.600 0.054 0.000 2.267 57 M HA 0.434 4.915 4.480 0.001 0.000 0.289 57 M C -1.123 175.220 176.300 0.072 0.000 1.043 57 M CA -0.384 54.948 55.300 0.053 0.000 0.928 57 M CB 2.436 35.058 32.600 0.038 0.000 1.613 57 M HN 0.518 nan 8.290 nan 0.000 0.450 58 E N 2.605 122.847 120.200 0.069 0.000 2.360 58 E HA 0.575 4.926 4.350 0.001 0.000 0.269 58 E C -0.157 176.478 176.600 0.059 0.000 1.022 58 E CA 0.199 56.640 56.400 0.068 0.000 0.887 58 E CB 1.327 31.063 29.700 0.061 0.000 0.990 58 E HN 0.872 nan 8.360 nan 0.000 0.426 59 G N 2.190 111.024 108.800 0.057 0.000 2.601 59 G HA2 0.144 4.104 3.960 0.001 0.000 0.291 59 G HA3 0.144 4.104 3.960 0.001 0.000 0.291 59 G C -0.228 174.695 174.900 0.038 0.000 1.456 59 G CA -0.233 44.895 45.100 0.046 0.000 0.804 59 G HN 0.596 nan 8.290 nan 0.000 0.499 60 D N 0.100 120.516 120.400 0.028 0.000 3.344 60 D HA -0.371 4.269 4.640 0.001 0.000 0.544 60 D C 1.509 177.817 176.300 0.014 0.000 0.547 60 D CA 3.417 57.428 54.000 0.017 0.000 1.335 60 D CB -1.010 39.796 40.800 0.010 0.000 0.245 60 D HN 1.807 nan 8.370 nan 0.000 0.211 61 S N -0.315 115.389 115.700 0.007 0.000 2.323 61 S HA 0.584 5.055 4.470 0.001 0.000 0.233 61 S C 1.041 175.636 174.600 -0.007 0.000 0.898 61 S CA 1.668 59.869 58.200 0.002 0.000 1.321 61 S CB 0.427 63.626 63.200 -0.002 0.000 0.921 61 S HN 1.709 nan 8.310 nan 0.000 0.398 62 L N -0.135 121.075 121.223 -0.022 0.000 2.861 62 L HA 0.934 5.274 4.340 0.001 0.000 0.288 62 L C -1.055 175.773 176.870 -0.070 0.000 0.892 62 L CA 0.112 54.923 54.840 -0.048 0.000 1.076 62 L CB 0.444 42.473 42.059 -0.049 0.000 1.642 62 L HN 1.296 nan 8.230 nan 0.000 0.344 63 Q N -0.307 119.436 119.800 -0.096 0.000 2.616 63 Q HA 0.491 4.832 4.340 0.001 0.000 0.254 63 Q C -1.343 174.591 176.000 -0.110 0.000 0.975 63 Q CA -0.652 55.091 55.803 -0.099 0.000 0.976 63 Q CB 1.415 30.081 28.738 -0.120 0.000 1.594 63 Q HN 0.844 nan 8.270 nan 0.000 0.425 64 E N 1.789 121.933 120.200 -0.093 0.000 2.425 64 E HA 0.145 4.496 4.350 0.001 0.000 0.258 64 E C -0.456 176.070 176.600 -0.123 0.000 1.151 64 E CA -0.045 56.292 56.400 -0.104 0.000 0.958 64 E CB 0.679 30.325 29.700 -0.089 0.000 0.968 64 E HN 0.473 nan 8.360 nan 0.000 0.451 65 R N 0.712 121.127 120.500 -0.142 0.000 2.340 65 R HA 0.207 4.547 4.340 0.001 0.000 0.300 65 R C 0.500 176.672 176.300 -0.214 0.000 1.069 65 R CA 0.010 56.020 56.100 -0.149 0.000 0.984 65 R CB 0.607 30.792 30.300 -0.191 0.000 1.003 65 R HN 0.568 nan 8.270 nan 0.000 0.459 66 T N -1.593 112.830 114.554 -0.217 0.000 2.654 66 T HA 0.284 4.635 4.350 0.001 0.000 0.289 66 T C -0.057 174.427 174.700 -0.360 0.000 1.062 66 T CA -0.715 61.175 62.100 -0.350 0.000 1.041 66 T CB 0.633 69.412 68.868 -0.149 0.000 1.417 66 T HN 0.482 nan 8.240 nan 0.000 0.510 67 Y N 0.098 120.420 120.300 0.036 0.000 2.485 67 Y HA 0.395 4.945 4.550 0.001 0.000 0.260 67 Y C 1.129 177.108 175.900 0.131 0.000 1.173 67 Y CA -1.214 56.919 58.100 0.055 0.000 1.252 67 Y CB -0.333 38.145 38.460 0.030 0.000 1.123 67 Y HN 0.446 nan 8.280 nan 0.000 0.524 68 N N 3.078 121.863 118.700 0.142 0.000 2.411 68 N HA -0.025 4.715 4.740 0.001 0.000 0.261 68 N C -0.305 175.238 175.510 0.056 0.000 1.248 68 N CA 0.803 53.879 53.050 0.043 0.000 0.885 68 N CB 0.166 38.643 38.487 -0.017 0.000 1.062 68 N HN 0.472 nan 8.380 nan 0.000 0.471 69 H N -0.286 118.729 119.070 -0.091 0.000 3.037 69 H HA 0.446 5.002 4.556 0.001 0.000 0.355 69 H C -1.031 174.174 175.328 -0.205 0.000 1.263 69 H CA -0.767 55.174 56.048 -0.179 0.000 1.129 69 H CB 0.807 30.513 29.762 -0.094 0.000 1.861 69 H HN 0.237 nan 8.280 nan 0.000 0.546 70 I N 1.535 121.982 120.570 -0.204 0.000 2.377 70 I HA 0.545 4.715 4.170 0.001 0.000 0.293 70 I C 0.037 176.085 176.117 -0.114 0.000 0.987 70 I CA -0.746 60.403 61.300 -0.250 0.000 1.185 70 I CB 1.645 39.472 38.000 -0.287 0.000 1.341 70 I HN 0.726 nan 8.210 nan 0.000 0.455 71 A N 6.730 129.427 122.820 -0.205 0.000 2.318 71 A HA 0.784 5.104 4.320 0.001 0.000 0.317 71 A C -1.083 176.336 177.584 -0.275 0.000 1.159 71 A CA -0.333 51.654 52.037 -0.082 0.000 0.799 71 A CB 0.536 19.534 19.000 -0.004 0.000 1.194 71 A HN 0.545 nan 8.150 nan 0.000 0.479 72 F N 0.470 120.460 119.950 0.068 0.000 2.432 72 F HA 0.455 4.983 4.527 0.001 0.000 0.329 72 F C 0.832 176.650 175.800 0.030 0.000 1.076 72 F CA -0.212 57.807 58.000 0.032 0.000 1.018 72 F CB 1.802 40.835 39.000 0.055 0.000 1.201 72 F HN 0.643 nan 8.300 nan 0.000 0.489 73 Q N 3.735 123.663 119.800 0.213 0.000 2.288 73 Q HA 0.559 4.900 4.340 0.001 0.000 0.258 73 Q C -0.848 175.207 176.000 0.092 0.000 0.957 73 Q CA -0.311 55.574 55.803 0.135 0.000 0.919 73 Q CB 0.875 29.670 28.738 0.095 0.000 1.185 73 Q HN 0.635 nan 8.270 nan 0.000 0.408 74 I N -0.711 119.892 120.570 0.055 0.000 3.239 74 I HA 0.494 4.665 4.170 0.001 0.000 0.314 74 I C -0.975 175.169 176.117 0.046 0.000 1.126 74 I CA -1.372 59.932 61.300 0.005 0.000 0.973 74 I CB 1.998 39.910 38.000 -0.145 0.000 1.252 74 I HN 0.360 nan 8.210 nan 0.000 0.463 75 Q N 1.257 121.094 119.800 0.063 0.000 2.214 75 Q HA 0.377 4.718 4.340 0.001 0.000 0.251 75 Q C 0.821 176.852 176.000 0.052 0.000 0.936 75 Q CA -0.516 55.322 55.803 0.058 0.000 0.894 75 Q CB 1.788 30.562 28.738 0.059 0.000 1.252 75 Q HN 0.836 nan 8.270 nan 0.000 0.448 76 S N 1.632 117.354 115.700 0.036 0.000 2.387 76 S HA -0.207 4.263 4.470 0.001 0.000 0.230 76 S C 1.066 175.685 174.600 0.032 0.000 1.035 76 S CA 1.793 60.008 58.200 0.025 0.000 1.014 76 S CB 0.020 63.229 63.200 0.016 0.000 0.836 76 S HN 0.561 nan 8.310 nan 0.000 0.466 77 E N 0.919 121.139 120.200 0.034 0.000 2.516 77 E HA -0.011 4.340 4.350 0.001 0.000 0.199 77 E C 1.327 177.951 176.600 0.040 0.000 1.069 77 E CA 0.444 56.862 56.400 0.029 0.000 0.876 77 E CB -0.065 29.648 29.700 0.021 0.000 0.843 77 E HN 0.614 nan 8.360 nan 0.000 0.530 78 E N -0.491 119.757 120.200 0.079 0.000 2.498 78 E HA 0.045 4.395 4.350 0.001 0.000 0.203 78 E C 1.403 178.110 176.600 0.179 0.000 1.013 78 E CA -0.043 56.435 56.400 0.130 0.000 0.927 78 E CB 0.598 30.465 29.700 0.278 0.000 1.012 78 E HN 0.043 nan 8.360 nan 0.000 0.482 79 V N 2.259 122.239 119.914 0.110 0.000 2.287 79 V HA -0.294 3.826 4.120 0.001 0.000 0.248 79 V C 1.820 177.954 176.094 0.066 0.000 1.053 79 V CA 2.130 64.483 62.300 0.088 0.000 1.027 79 V CB -0.320 31.526 31.823 0.039 0.000 0.646 79 V HN 0.286 nan 8.190 nan 0.000 0.447 80 D N -0.708 119.710 120.400 0.031 0.000 2.144 80 D HA -0.172 4.469 4.640 0.001 0.000 0.199 80 D C 2.200 178.486 176.300 -0.023 0.000 0.984 80 D CA 1.055 55.057 54.000 0.003 0.000 0.834 80 D CB -0.144 40.652 40.800 -0.005 0.000 0.955 80 D HN 0.463 nan 8.370 nan 0.000 0.465 81 E N 0.336 120.512 120.200 -0.041 0.000 2.051 81 E HA -0.172 4.178 4.350 0.001 0.000 0.192 81 E C 2.061 178.552 176.600 -0.181 0.000 0.991 81 E CA 0.809 57.133 56.400 -0.127 0.000 0.799 81 E CB -0.139 29.453 29.700 -0.181 0.000 0.748 81 E HN 0.422 nan 8.360 nan 0.000 0.449 82 Y N 0.663 120.882 120.300 -0.135 0.000 2.242 82 Y HA -0.163 4.388 4.550 0.001 0.000 0.291 82 Y C 2.703 178.456 175.900 -0.246 0.000 1.137 82 Y CA 1.680 59.654 58.100 -0.209 0.000 1.181 82 Y CB -0.294 38.046 38.460 -0.201 0.000 0.989 82 Y HN 0.059 nan 8.280 nan 0.000 0.527 83 T N -0.169 114.369 114.554 -0.027 0.000 2.759 83 T HA -0.183 4.168 4.350 0.001 0.000 0.269 83 T C 1.637 176.274 174.700 -0.105 0.000 1.042 83 T CA 1.563 63.615 62.100 -0.080 0.000 1.140 83 T CB -0.145 68.706 68.868 -0.029 0.000 0.864 83 T HN 0.384 nan 8.240 nan 0.000 0.455 84 E N 1.046 121.187 120.200 -0.099 0.000 2.072 84 E HA -0.038 4.313 4.350 0.001 0.000 0.191 84 E C 2.510 179.030 176.600 -0.133 0.000 0.985 84 E CA 0.686 57.026 56.400 -0.100 0.000 0.801 84 E CB -0.204 29.436 29.700 -0.099 0.000 0.750 84 E HN 0.441 nan 8.360 nan 0.000 0.452 85 R N 0.438 120.828 120.500 -0.184 0.000 2.105 85 R HA -0.087 4.254 4.340 0.001 0.000 0.239 85 R C 2.396 178.560 176.300 -0.227 0.000 1.135 85 R CA 0.911 56.881 56.100 -0.216 0.000 0.967 85 R CB -0.148 29.979 30.300 -0.288 0.000 0.861 85 R HN 0.196 nan 8.270 nan 0.000 0.442 86 I N 0.869 121.273 120.570 -0.277 0.000 2.286 86 I HA -0.202 3.969 4.170 0.001 0.000 0.245 86 I C 1.915 177.944 176.117 -0.146 0.000 1.104 86 I CA 1.307 62.418 61.300 -0.316 0.000 1.397 86 I CB -0.659 37.028 38.000 -0.521 0.000 1.072 86 I HN 0.130 nan 8.210 nan 0.000 0.417 87 K N 1.549 121.886 120.400 -0.105 0.000 2.057 87 K HA -0.098 4.222 4.320 0.001 0.000 0.207 87 K C 2.264 178.853 176.600 -0.018 0.000 1.049 87 K CA 1.534 57.799 56.287 -0.036 0.000 0.931 87 K CB -0.342 32.143 32.500 -0.026 0.000 0.714 87 K HN 0.254 nan 8.250 nan 0.000 0.440 88 A N 1.272 124.068 122.820 -0.040 0.000 1.997 88 A HA -0.191 4.129 4.320 0.001 0.000 0.221 88 A C 2.073 179.662 177.584 0.008 0.000 1.172 88 A CA 1.407 53.431 52.037 -0.023 0.000 0.645 88 A CB -0.473 18.497 19.000 -0.050 0.000 0.813 88 A HN 0.257 nan 8.150 nan 0.000 0.454 89 L N -1.928 119.300 121.223 0.009 0.000 2.341 89 L HA 0.268 4.609 4.340 0.001 0.000 0.214 89 L C 1.707 178.665 176.870 0.146 0.000 1.115 89 L CA 1.626 56.518 54.840 0.087 0.000 0.820 89 L CB 0.025 42.136 42.059 0.086 0.000 0.944 89 L HN 0.664 nan 8.230 nan 0.000 0.452 90 G N -1.003 107.855 108.800 0.096 0.000 2.195 90 G HA2 -0.252 3.709 3.960 0.001 0.000 0.246 90 G HA3 -0.252 3.709 3.960 0.001 0.000 0.246 90 G C 0.442 175.423 174.900 0.134 0.000 0.984 90 G CA 0.275 45.446 45.100 0.119 0.000 0.633 90 G HN 0.621 nan 8.290 nan 0.000 0.525 91 V N -0.616 119.367 119.914 0.116 0.000 3.139 91 V HA 0.573 4.694 4.120 0.001 0.000 0.307 91 V C 0.784 176.975 176.094 0.162 0.000 1.095 91 V CA 0.111 62.471 62.300 0.101 0.000 1.160 91 V CB 1.238 33.102 31.823 0.069 0.000 1.003 91 V HN 0.626 nan 8.190 nan 0.000 0.489 92 E N 3.422 123.739 120.200 0.195 0.000 2.360 92 E HA 0.390 4.740 4.350 0.001 0.000 0.269 92 E C -0.470 176.353 176.600 0.371 0.000 1.022 92 E CA -0.448 56.089 56.400 0.228 0.000 0.887 92 E CB 0.788 30.571 29.700 0.139 0.000 0.990 92 E HN 0.845 nan 8.360 nan 0.000 0.426 93 M N 4.212 123.983 119.600 0.285 0.000 2.393 93 M HA 0.325 4.806 4.480 0.001 0.000 0.299 93 M C -1.426 175.022 176.300 0.246 0.000 1.103 93 M CA -0.757 54.717 55.300 0.290 0.000 0.910 93 M CB 1.682 34.398 32.600 0.193 0.000 1.659 93 M HN 0.358 nan 8.290 nan 0.000 0.445 94 K N 5.179 125.719 120.400 0.234 0.000 2.262 94 K HA 0.333 4.653 4.320 0.001 0.000 0.288 94 K C -2.511 174.257 176.600 0.280 0.000 1.090 94 K CA -1.538 54.865 56.287 0.192 0.000 0.918 94 K CB -0.187 32.290 32.500 -0.039 0.000 1.139 94 K HN 0.384 nan 8.250 nan 0.000 0.462 95 P HA -0.080 nan 4.420 nan 0.000 0.265 95 P C -0.178 177.272 177.300 0.250 0.000 1.193 95 P CA 0.025 63.250 63.100 0.208 0.000 0.765 95 P CB 0.496 32.279 31.700 0.139 0.000 0.823 96 E N 3.051 123.363 120.200 0.188 0.000 2.442 96 E HA -0.035 4.316 4.350 0.001 0.000 0.262 96 E C 0.167 176.787 176.600 0.033 0.000 1.004 96 E CA -0.230 56.249 56.400 0.132 0.000 0.928 96 E CB 0.470 30.227 29.700 0.094 0.000 0.937 96 E HN 0.228 nan 8.360 nan 0.000 0.446 97 R N 3.406 123.862 120.500 -0.072 0.000 2.541 97 R HA 0.327 4.668 4.340 0.001 0.000 0.263 97 R C -2.049 174.215 176.300 -0.060 0.000 1.112 97 R CA -1.633 54.410 56.100 -0.095 0.000 1.170 97 R CB -0.705 29.469 30.300 -0.210 0.000 1.167 97 R HN 0.491 nan 8.270 nan 0.000 0.582 98 P HA 0.019 nan 4.420 nan 0.000 0.269 98 P C -0.599 176.674 177.300 -0.046 0.000 1.211 98 P CA 0.349 63.427 63.100 -0.036 0.000 0.781 98 P CB 0.456 32.137 31.700 -0.033 0.000 0.877 99 R N -0.201 120.280 120.500 -0.032 0.000 2.668 99 R HA 0.651 4.991 4.340 0.001 0.000 0.272 99 R C -0.809 175.478 176.300 -0.022 0.000 1.019 99 R CA -1.161 54.920 56.100 -0.032 0.000 0.894 99 R CB 0.819 31.103 30.300 -0.027 0.000 1.228 99 R HN 0.235 nan 8.270 nan 0.000 0.460 100 V N -0.837 119.064 119.914 -0.020 0.000 3.170 100 V HA 0.340 4.460 4.120 0.001 0.000 0.309 100 V C 0.216 176.304 176.094 -0.011 0.000 1.071 100 V CA -0.879 61.412 62.300 -0.014 0.000 1.063 100 V CB 1.279 33.094 31.823 -0.013 0.000 1.123 100 V HN 0.866 nan 8.190 nan 0.000 0.464 101 Q N 1.296 121.091 119.800 -0.008 0.000 2.361 101 Q HA 0.439 4.780 4.340 0.001 0.000 0.276 101 Q C 1.090 177.087 176.000 -0.004 0.000 1.022 101 Q CA 1.618 57.417 55.803 -0.005 0.000 0.898 101 Q CB 0.310 29.046 28.738 -0.003 0.000 1.246 101 Q HN 2.114 nan 8.270 nan 0.000 0.410 102 G N 2.535 111.334 108.800 -0.003 0.000 2.143 102 G HA2 -0.304 3.657 3.960 0.001 0.000 0.248 102 G HA3 -0.304 3.657 3.960 0.001 0.000 0.248 102 G C -0.116 174.783 174.900 -0.002 0.000 0.991 102 G CA 0.362 45.461 45.100 -0.000 0.000 0.689 102 G HN 0.625 nan 8.290 nan 0.000 0.522 103 E N 0.395 120.591 120.200 -0.006 0.000 2.191 103 E HA 0.553 4.903 4.350 0.001 0.000 0.278 103 E C 0.907 177.496 176.600 -0.018 0.000 0.972 103 E CA -0.071 56.323 56.400 -0.010 0.000 0.804 103 E CB 0.834 30.526 29.700 -0.013 0.000 1.110 103 E HN 0.337 nan 8.360 nan 0.000 0.394 104 G N 3.221 112.003 108.800 -0.030 0.000 2.476 104 G HA2 0.330 4.290 3.960 0.001 0.000 0.286 104 G HA3 0.330 4.290 3.960 0.001 0.000 0.286 104 G C -0.480 174.372 174.900 -0.080 0.000 1.177 104 G CA -0.555 44.510 45.100 -0.059 0.000 0.870 104 G HN 0.503 nan 8.290 nan 0.000 0.528 105 R N 0.266 120.716 120.500 -0.084 0.000 2.474 105 R HA 0.587 4.927 4.340 0.001 0.000 0.295 105 R C -0.588 175.649 176.300 -0.104 0.000 0.980 105 R CA -0.430 55.638 56.100 -0.054 0.000 0.934 105 R CB 1.874 32.163 30.300 -0.018 0.000 1.101 105 R HN 0.435 nan 8.270 nan 0.000 0.469 106 S N 1.990 117.672 115.700 -0.030 0.000 2.542 106 S HA 0.562 5.033 4.470 0.001 0.000 0.293 106 S C -0.469 174.171 174.600 0.067 0.000 1.089 106 S CA -0.744 57.425 58.200 -0.052 0.000 0.961 106 S CB 1.395 64.530 63.200 -0.108 0.000 1.062 106 S HN 0.384 nan 8.310 nan 0.000 0.483 107 I N 2.484 123.056 120.570 0.003 0.000 2.362 107 I HA 0.408 4.578 4.170 0.001 0.000 0.289 107 I C -1.415 174.772 176.117 0.117 0.000 0.994 107 I CA -0.586 60.787 61.300 0.122 0.000 1.158 107 I CB 0.960 39.016 38.000 0.093 0.000 1.315 107 I HN 0.543 nan 8.210 nan 0.000 0.451 108 Y N 6.815 127.218 120.300 0.171 0.000 2.335 108 Y HA 0.661 5.211 4.550 0.001 0.000 0.338 108 Y C -0.274 175.701 175.900 0.125 0.000 0.977 108 Y CA -0.633 57.462 58.100 -0.009 0.000 1.114 108 Y CB 1.616 39.857 38.460 -0.366 0.000 1.182 108 Y HN 0.488 nan 8.280 nan 0.000 0.463 109 F N 0.131 120.066 119.950 -0.025 0.000 2.693 109 F HA 0.693 5.220 4.527 0.001 0.000 0.309 109 F C -2.152 173.606 175.800 -0.070 0.000 1.129 109 F CA -1.862 56.138 58.000 0.000 0.000 0.948 109 F CB 1.159 40.227 39.000 0.113 0.000 1.315 109 F HN 0.219 nan 8.300 nan 0.000 0.447 110 Y N 0.964 121.407 120.300 0.239 0.000 2.568 110 Y HA 0.413 4.964 4.550 0.001 0.000 0.327 110 Y C 0.367 176.278 175.900 0.018 0.000 1.163 110 Y CA -0.478 57.683 58.100 0.102 0.000 1.219 110 Y CB 0.913 39.383 38.460 0.017 0.000 1.308 110 Y HN 0.751 nan 8.280 nan 0.000 0.503 111 D N -0.469 119.915 120.400 -0.026 0.000 2.406 111 D HA 0.066 4.707 4.640 0.001 0.000 0.288 111 D C 0.068 176.046 176.300 -0.537 0.000 1.186 111 D CA 0.027 53.501 54.000 -0.877 0.000 1.098 111 D CB -0.173 40.059 40.800 -0.946 0.000 1.160 111 D HN 0.452 nan 8.370 nan 0.000 0.561 112 F N -0.962 118.858 119.950 -0.215 0.000 2.693 112 F HA 0.260 4.788 4.527 0.001 0.000 0.303 112 F C 0.669 176.449 175.800 -0.033 0.000 1.097 112 F CA -0.240 57.722 58.000 -0.063 0.000 1.330 112 F CB 0.457 39.437 39.000 -0.033 0.000 1.067 112 F HN -0.033 nan 8.300 nan 0.000 0.565 113 D N 0.055 120.511 120.400 0.094 0.000 2.837 113 D HA 0.092 4.732 4.640 0.001 0.000 0.340 113 D C -0.270 175.914 176.300 -0.192 0.000 1.451 113 D CA -0.010 53.987 54.000 -0.004 0.000 0.798 113 D CB -0.211 40.629 40.800 0.067 0.000 1.169 113 D HN 0.234 nan 8.370 nan 0.000 0.449 114 N N 0.654 119.299 118.700 -0.092 0.000 2.714 114 N HA -0.194 4.546 4.740 0.001 0.000 0.250 114 N C -0.613 174.831 175.510 -0.110 0.000 1.117 114 N CA 0.477 53.469 53.050 -0.097 0.000 0.719 114 N CB -1.109 37.281 38.487 -0.163 0.000 1.081 114 N HN 0.468 nan 8.380 nan 0.000 0.557 115 H N 0.320 119.420 119.070 0.050 0.000 2.527 115 H HA 0.395 4.952 4.556 0.001 0.000 0.321 115 H C 0.007 175.240 175.328 -0.158 0.000 1.087 115 H CA -0.752 55.236 56.048 -0.099 0.000 1.337 115 H CB 1.140 30.791 29.762 -0.186 0.000 1.440 115 H HN 0.067 nan 8.280 nan 0.000 0.490 116 L N 4.108 125.226 121.223 -0.176 0.000 2.331 116 L HA 0.322 4.662 4.340 0.001 0.000 0.278 116 L C -1.377 175.189 176.870 -0.506 0.000 1.106 116 L CA 0.281 54.881 54.840 -0.400 0.000 0.824 116 L CB -0.342 41.550 42.059 -0.278 0.000 1.142 116 L HN 0.488 nan 8.230 nan 0.000 0.443 117 F N 2.869 122.575 119.950 -0.406 0.000 2.593 117 F HA 0.573 5.100 4.527 0.001 0.000 0.320 117 F C -0.145 175.328 175.800 -0.546 0.000 1.060 117 F CA -0.636 57.129 58.000 -0.391 0.000 0.940 117 F CB 1.882 40.573 39.000 -0.515 0.000 1.268 117 F HN 0.460 nan 8.300 nan 0.000 0.475 118 E N 2.169 122.337 120.200 -0.054 0.000 2.292 118 E HA 0.491 4.841 4.350 0.001 0.000 0.272 118 E C -1.984 174.707 176.600 0.152 0.000 0.881 118 E CA -0.607 55.684 56.400 -0.183 0.000 0.754 118 E CB 1.803 31.213 29.700 -0.482 0.000 1.201 118 E HN 0.600 nan 8.360 nan 0.000 0.425 119 L N 4.306 125.649 121.223 0.201 0.000 2.265 119 L HA 0.384 4.725 4.340 0.001 0.000 0.289 119 L C -0.483 176.419 176.870 0.054 0.000 1.033 119 L CA -0.666 54.260 54.840 0.143 0.000 0.814 119 L CB 1.046 43.126 42.059 0.036 0.000 1.203 119 L HN 0.573 nan 8.230 nan 0.000 0.423 120 H N 3.149 122.207 119.070 -0.020 0.000 2.511 120 H HA 0.675 5.232 4.556 0.001 0.000 0.328 120 H C -0.642 174.684 175.328 -0.003 0.000 1.044 120 H CA -0.468 55.564 56.048 -0.026 0.000 1.212 120 H CB 1.378 31.130 29.762 -0.018 0.000 1.428 120 H HN 0.716 nan 8.280 nan 0.000 0.483 121 A N 3.866 126.632 122.820 -0.090 0.000 2.320 121 A HA 0.754 5.075 4.320 0.001 0.000 0.334 121 A C 0.721 178.258 177.584 -0.078 0.000 1.147 121 A CA 0.115 52.144 52.037 -0.014 0.000 0.820 121 A CB 0.519 19.507 19.000 -0.021 0.000 1.218 121 A HN 1.336 nan 8.150 nan 0.000 0.482 122 G N -0.022 108.808 108.800 0.050 0.000 2.542 122 G HA2 -0.037 3.923 3.960 0.001 0.000 0.235 122 G HA3 -0.037 3.923 3.960 0.001 0.000 0.235 122 G C 0.111 175.106 174.900 0.159 0.000 1.286 122 G CA -0.197 44.936 45.100 0.054 0.000 0.904 122 G HN 1.440 nan 8.290 nan 0.000 0.577 123 T N 1.032 115.657 114.554 0.119 0.000 2.928 123 T HA 0.357 4.708 4.350 0.001 0.000 0.305 123 T C 0.732 175.610 174.700 0.297 0.000 1.035 123 T CA 0.380 62.570 62.100 0.150 0.000 1.145 123 T CB 1.055 69.975 68.868 0.087 0.000 0.963 123 T HN 1.040 nan 8.240 nan 0.000 0.545 124 L N 4.918 126.254 121.223 0.188 0.000 2.477 124 L HA 0.274 4.615 4.340 0.001 0.000 0.272 124 L C 0.379 177.324 176.870 0.125 0.000 1.157 124 L CA 0.697 55.594 54.840 0.095 0.000 0.889 124 L CB -0.599 41.442 42.059 -0.030 0.000 1.158 124 L HN 0.859 nan 8.230 nan 0.000 0.473 125 E N 2.564 122.884 120.200 0.201 0.000 2.422 125 E HA 0.345 4.696 4.350 0.001 0.000 0.280 125 E C -1.591 175.142 176.600 0.222 0.000 1.091 125 E CA -1.002 55.495 56.400 0.163 0.000 0.849 125 E CB 0.670 30.460 29.700 0.150 0.000 1.353 125 E HN 0.332 nan 8.360 nan 0.000 0.449 126 E N 0.652 120.953 120.200 0.168 0.000 2.197 126 E HA 0.301 4.652 4.350 0.001 0.000 0.281 126 E C -0.331 176.403 176.600 0.223 0.000 0.995 126 E CA -0.332 56.202 56.400 0.223 0.000 0.808 126 E CB 1.101 30.893 29.700 0.153 0.000 1.093 126 E HN 0.540 nan 8.360 nan 0.000 0.394 127 R N 3.769 124.461 120.500 0.321 0.000 2.509 127 R HA 0.148 4.488 4.340 0.001 0.000 0.300 127 R C 1.424 177.855 176.300 0.219 0.000 0.985 127 R CA -0.091 56.182 56.100 0.289 0.000 1.092 127 R CB 0.022 30.548 30.300 0.377 0.000 1.237 127 R HN 0.479 nan 8.270 nan 0.000 0.546 128 L N 2.411 123.677 121.223 0.071 0.000 2.079 128 L HA -0.235 4.105 4.340 0.001 0.000 0.210 128 L C 2.074 178.928 176.870 -0.026 0.000 1.081 128 L CA 1.899 56.650 54.840 -0.149 0.000 0.752 128 L CB -0.180 41.742 42.059 -0.228 0.000 0.896 128 L HN 0.086 nan 8.230 nan 0.000 0.433 129 K N -0.983 119.413 120.400 -0.006 0.000 2.280 129 K HA -0.179 4.142 4.320 0.001 0.000 0.202 129 K C 1.964 178.551 176.600 -0.023 0.000 1.047 129 K CA 1.289 57.560 56.287 -0.027 0.000 0.942 129 K CB -0.497 31.993 32.500 -0.018 0.000 0.739 129 K HN 0.345 nan 8.250 nan 0.000 0.457 130 R N 0.039 120.530 120.500 -0.015 0.000 2.241 130 R HA -0.093 4.247 4.340 0.001 0.000 0.224 130 R C 0.374 176.471 176.300 -0.338 0.000 1.101 130 R CA 1.030 57.019 56.100 -0.185 0.000 0.995 130 R CB -0.141 29.981 30.300 -0.296 0.000 0.870 130 R HN 0.342 nan 8.270 nan 0.000 0.463 131 Y N -1.081 119.153 120.300 -0.110 0.000 2.801 131 Y HA 0.239 4.790 4.550 0.001 0.000 0.318 131 Y C 0.960 176.808 175.900 -0.086 0.000 1.073 131 Y CA -0.171 57.872 58.100 -0.096 0.000 1.360 131 Y CB -0.287 38.090 38.460 -0.138 0.000 1.220 131 Y HN 0.138 nan 8.280 nan 0.000 0.536 132 H N 0.000 119.072 119.070 0.003 0.000 2.539 132 H HA 0.000 4.556 4.556 0.001 0.000 0.296 132 H CA 0.000 56.042 56.048 -0.011 0.000 1.023 132 H CB 0.000 29.741 29.762 -0.035 0.000 1.292 132 H HN 0.000 nan 8.280 nan 0.000 0.496