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 1lky_1_A DATA FIRST_RESID 15 DATA SEQUENCE SIRLPAHLRL QPIYWSRDDV AQWLKWAENE FSLRPIDSNT FEMNGKALLL DATA SEQUENCE LTKEDFRYRS PHSGDRLYEL LQHILKQ 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.663 174.600 0.104 0.000 0.000 15 S CA 0.000 58.251 58.200 0.085 0.000 0.000 15 S CB 0.000 63.231 63.200 0.052 0.000 0.000 16 I N 1.662 122.319 120.570 0.145 0.000 2.054 16 I HA 0.348 4.511 4.170 -0.012 0.000 0.231 16 I C 1.270 177.531 176.117 0.240 0.000 1.052 16 I CA 2.053 63.474 61.300 0.200 0.000 1.320 16 I CB -2.786 35.410 38.000 0.327 0.000 1.063 16 I HN 1.382 nan 8.210 nan 0.000 0.393 17 R N 0.573 121.244 120.500 0.284 0.000 1.144 17 R HA -0.023 4.310 4.340 -0.012 0.000 0.425 17 R C -0.660 175.710 176.300 0.117 0.000 1.320 17 R CA 0.668 56.876 56.100 0.181 0.000 0.888 17 R CB -2.737 27.637 30.300 0.123 0.000 2.911 17 R HN 0.575 nan 8.270 nan 0.000 0.510 18 L N 3.297 124.457 121.223 -0.105 0.000 2.476 18 L HA 0.553 4.886 4.340 -0.012 0.000 0.255 18 L C -1.458 175.224 176.870 -0.315 0.000 1.218 18 L CA -1.877 52.647 54.840 -0.526 0.000 0.819 18 L CB 0.734 42.513 42.059 -0.466 0.000 1.119 18 L HN 0.615 nan 8.230 nan 0.000 0.485 19 P HA 0.017 nan 4.420 nan 0.000 0.268 19 P C 0.027 177.278 177.300 -0.081 0.000 1.205 19 P CA -0.009 63.005 63.100 -0.143 0.000 0.771 19 P CB 0.896 32.531 31.700 -0.109 0.000 0.858 20 A N 2.880 125.691 122.820 -0.015 0.000 1.940 20 A HA -0.311 4.002 4.320 -0.012 0.000 0.221 20 A C 2.024 179.616 177.584 0.012 0.000 1.190 20 A CA 2.385 54.425 52.037 0.004 0.000 0.647 20 A CB -1.897 17.117 19.000 0.025 0.000 0.821 20 A HN 0.747 nan 8.150 nan 0.000 0.457 21 H N -0.914 118.118 119.070 -0.062 0.000 2.518 21 H HA 0.122 4.670 4.556 -0.013 0.000 0.289 21 H C 1.055 176.331 175.328 -0.088 0.000 1.051 21 H CA 1.465 57.474 56.048 -0.064 0.000 1.280 21 H CB -0.120 29.601 29.762 -0.069 0.000 1.380 21 H HN 0.404 nan 8.280 nan 0.000 0.566 22 L N -0.231 120.896 121.223 -0.159 0.000 2.910 22 L HA 0.270 4.602 4.340 -0.012 0.000 0.252 22 L C 1.319 178.197 176.870 0.014 0.000 1.195 22 L CA -0.028 54.683 54.840 -0.215 0.000 1.003 22 L CB 0.289 42.139 42.059 -0.347 0.000 1.328 22 L HN 0.086 nan 8.230 nan 0.000 0.540 23 R N 0.706 121.205 120.500 -0.002 0.000 2.323 23 R HA 0.107 4.440 4.340 -0.012 0.000 0.198 23 R C 0.700 177.050 176.300 0.082 0.000 0.988 23 R CA 0.196 56.321 56.100 0.042 0.000 1.041 23 R CB -0.048 30.253 30.300 0.003 0.000 0.926 23 R HN 0.346 nan 8.270 nan 0.000 0.476 24 L N -1.024 120.276 121.223 0.129 0.000 2.475 24 L HA 0.250 4.582 4.340 -0.012 0.000 0.253 24 L C -0.137 176.818 176.870 0.143 0.000 1.198 24 L CA -0.911 54.009 54.840 0.133 0.000 0.814 24 L CB 0.383 42.521 42.059 0.132 0.000 1.134 24 L HN -0.063 nan 8.230 nan 0.000 0.478 25 Q N 0.821 120.671 119.800 0.083 0.000 2.330 25 Q HA 0.072 4.405 4.340 -0.012 0.000 0.279 25 Q C -1.667 174.039 176.000 -0.490 0.000 1.024 25 Q CA -1.241 54.471 55.803 -0.152 0.000 0.900 25 Q CB 0.596 29.276 28.738 -0.096 0.000 1.221 25 Q HN 0.489 nan 8.270 nan 0.000 0.396 26 P HA -0.243 nan 4.420 nan 0.000 0.218 26 P C 1.040 177.816 177.300 -0.873 0.000 1.150 26 P CA 1.093 63.190 63.100 -1.671 0.000 0.841 26 P CB 0.105 30.978 31.700 -1.379 0.000 0.784 27 I N -1.862 118.319 120.570 -0.648 0.000 2.264 27 I HA -0.236 3.927 4.170 -0.012 0.000 0.248 27 I C 1.439 177.265 176.117 -0.485 0.000 1.111 27 I CA 1.634 62.588 61.300 -0.577 0.000 1.382 27 I CB -0.550 37.007 38.000 -0.738 0.000 1.060 27 I HN -0.009 nan 8.210 nan 0.000 0.418 28 Y N -1.442 118.786 120.300 -0.121 0.000 2.461 28 Y HA 0.040 4.588 4.550 -0.002 0.000 0.277 28 Y C 0.181 176.169 175.900 0.147 0.000 1.182 28 Y CA -0.879 57.223 58.100 0.004 0.000 1.276 28 Y CB -0.362 38.100 38.460 0.002 0.000 1.087 28 Y HN 0.033 nan 8.280 nan 0.000 0.519 29 W N 2.251 123.555 121.300 0.006 0.000 2.253 29 W HA 0.224 4.868 4.660 -0.028 0.000 0.322 29 W C 0.797 177.324 176.519 0.014 0.000 1.342 29 W CA -1.268 56.068 57.345 -0.014 0.000 1.218 29 W CB 0.420 29.838 29.460 -0.071 0.000 1.205 29 W HN -0.042 nan 8.180 nan 0.000 0.551 30 S N 2.673 118.507 115.700 0.223 0.000 2.634 30 S HA 0.302 4.765 4.470 -0.012 0.000 0.261 30 S C 1.333 176.020 174.600 0.146 0.000 1.271 30 S CA -0.512 57.778 58.200 0.151 0.000 0.985 30 S CB 1.290 64.557 63.200 0.111 0.000 0.968 30 S HN 0.566 nan 8.310 nan 0.000 0.568 31 R N 0.206 120.778 120.500 0.120 0.000 2.096 31 R HA -0.130 4.203 4.340 -0.012 0.000 0.235 31 R C 1.667 178.032 176.300 0.108 0.000 1.127 31 R CA 1.843 58.016 56.100 0.122 0.000 0.968 31 R CB -0.711 29.650 30.300 0.101 0.000 0.861 31 R HN 0.845 nan 8.270 nan 0.000 0.440 32 D N 0.391 120.843 120.400 0.086 0.000 2.117 32 D HA -0.169 4.464 4.640 -0.012 0.000 0.197 32 D C 1.146 177.478 176.300 0.053 0.000 0.987 32 D CA 1.462 55.503 54.000 0.069 0.000 0.829 32 D CB -0.166 40.673 40.800 0.064 0.000 0.961 32 D HN 0.223 nan 8.370 nan 0.000 0.460 33 D N -0.557 119.862 120.400 0.032 0.000 2.178 33 D HA -0.097 4.536 4.640 -0.012 0.000 0.201 33 D C 2.202 178.404 176.300 -0.165 0.000 0.980 33 D CA 0.379 54.313 54.000 -0.111 0.000 0.842 33 D CB -0.050 40.590 40.800 -0.267 0.000 0.948 33 D HN 0.169 nan 8.370 nan 0.000 0.472 34 V N 1.299 121.228 119.914 0.025 0.000 2.358 34 V HA -0.197 3.916 4.120 -0.012 0.000 0.246 34 V C 2.520 178.740 176.094 0.210 0.000 1.047 34 V CA 1.700 64.103 62.300 0.171 0.000 1.035 34 V CB -0.633 31.353 31.823 0.273 0.000 0.658 34 V HN 0.170 nan 8.190 nan 0.000 0.452 35 A N -0.874 122.029 122.820 0.139 0.000 1.902 35 A HA -0.285 4.028 4.320 -0.012 0.000 0.217 35 A C 2.152 179.786 177.584 0.083 0.000 1.181 35 A CA 1.889 53.990 52.037 0.108 0.000 0.623 35 A CB -0.508 18.544 19.000 0.088 0.000 0.818 35 A HN 0.606 nan 8.150 nan 0.000 0.443 36 Q N -2.117 117.722 119.800 0.065 0.000 2.181 36 Q HA -0.240 4.093 4.340 -0.012 0.000 0.205 36 Q C 1.861 177.930 176.000 0.114 0.000 0.980 36 Q CA 1.682 57.519 55.803 0.057 0.000 0.862 36 Q CB -0.257 28.494 28.738 0.022 0.000 0.905 36 Q HN 0.904 nan 8.270 nan 0.000 0.429 37 W N 1.071 122.301 121.300 -0.117 0.000 2.381 37 W HA -0.134 4.521 4.660 -0.008 0.000 0.301 37 W C 1.404 178.012 176.519 0.148 0.000 1.205 37 W CA 1.129 58.443 57.345 -0.053 0.000 1.285 37 W CB -0.293 28.998 29.460 -0.281 0.000 1.133 37 W HN 0.017 nan 8.180 nan 0.000 0.521 38 L N 0.745 121.936 121.223 -0.054 0.000 2.012 38 L HA -0.257 4.076 4.340 -0.012 0.000 0.210 38 L C 2.508 179.265 176.870 -0.187 0.000 1.073 38 L CA 1.510 56.175 54.840 -0.291 0.000 0.748 38 L CB -1.041 40.904 42.059 -0.190 0.000 0.891 38 L HN -0.155 nan 8.230 nan 0.000 0.431 39 K N -0.495 119.874 120.400 -0.052 0.000 2.032 39 K HA -0.233 4.080 4.320 -0.012 0.000 0.209 39 K C 1.641 178.235 176.600 -0.009 0.000 1.048 39 K CA 1.487 57.760 56.287 -0.022 0.000 0.927 39 K CB -0.782 31.731 32.500 0.022 0.000 0.712 39 K HN 0.378 nan 8.250 nan 0.000 0.441 40 W N 1.056 122.286 121.300 -0.117 0.000 2.335 40 W HA -0.210 4.440 4.660 -0.018 0.000 0.311 40 W C 1.962 178.434 176.519 -0.079 0.000 1.213 40 W CA 2.507 59.803 57.345 -0.080 0.000 1.274 40 W CB -0.542 28.895 29.460 -0.039 0.000 1.148 40 W HN 0.065 nan 8.180 nan 0.000 0.498 41 A N 0.106 122.744 122.820 -0.303 0.000 1.930 41 A HA -0.244 4.069 4.320 -0.012 0.000 0.217 41 A C 2.058 179.486 177.584 -0.260 0.000 1.175 41 A CA 1.836 53.610 52.037 -0.439 0.000 0.627 41 A CB -1.130 17.532 19.000 -0.563 0.000 0.815 41 A HN 0.522 nan 8.150 nan 0.000 0.443 42 E N 0.009 120.070 120.200 -0.232 0.000 2.085 42 E HA -0.236 4.107 4.350 -0.012 0.000 0.194 42 E C 1.970 178.472 176.600 -0.163 0.000 0.994 42 E CA 1.416 57.722 56.400 -0.155 0.000 0.801 42 E CB -0.253 29.375 29.700 -0.119 0.000 0.743 42 E HN 0.767 nan 8.360 nan 0.000 0.453 43 N N -0.017 118.551 118.700 -0.220 0.000 2.132 43 N HA -0.181 4.552 4.740 -0.012 0.000 0.187 43 N C 1.935 177.240 175.510 -0.342 0.000 1.038 43 N CA 1.032 53.945 53.050 -0.229 0.000 0.846 43 N CB -0.026 38.346 38.487 -0.192 0.000 1.012 43 N HN -0.006 nan 8.380 nan 0.000 0.429 44 E N -0.003 119.846 120.200 -0.586 0.000 2.209 44 E HA -0.123 4.220 4.350 -0.012 0.000 0.196 44 E C 0.375 176.401 176.600 -0.957 0.000 0.993 44 E CA 1.409 57.295 56.400 -0.856 0.000 0.819 44 E CB -0.133 28.703 29.700 -1.440 0.000 0.745 44 E HN 0.451 nan 8.360 nan 0.000 0.477 45 F N -0.618 119.099 119.950 -0.388 0.000 2.698 45 F HA 0.320 4.843 4.527 -0.008 0.000 0.304 45 F C 0.426 176.115 175.800 -0.186 0.000 1.108 45 F CA 0.002 57.846 58.000 -0.260 0.000 1.263 45 F CB 0.296 39.141 39.000 -0.258 0.000 1.013 45 F HN -0.252 nan 8.300 nan 0.000 0.532 46 S N 1.371 117.020 115.700 -0.086 0.000 3.631 46 S HA -0.201 4.262 4.470 -0.012 0.000 0.366 46 S C 0.137 174.712 174.600 -0.041 0.000 0.993 46 S CA 0.174 58.332 58.200 -0.070 0.000 1.167 46 S CB -2.076 61.085 63.200 -0.066 0.000 0.909 46 S HN 0.298 nan 8.310 nan 0.000 0.478 47 L N -0.058 121.140 121.223 -0.041 0.000 2.431 47 L HA 0.501 4.834 4.340 -0.012 0.000 0.260 47 L C 1.244 178.084 176.870 -0.050 0.000 1.098 47 L CA -1.037 53.781 54.840 -0.037 0.000 0.800 47 L CB 0.441 42.475 42.059 -0.042 0.000 1.210 47 L HN 0.178 nan 8.230 nan 0.000 0.465 48 R N 0.404 120.875 120.500 -0.047 0.000 2.726 48 R HA 0.235 4.568 4.340 -0.012 0.000 0.272 48 R C -2.283 174.000 176.300 -0.028 0.000 1.097 48 R CA -1.393 54.674 56.100 -0.055 0.000 1.198 48 R CB -0.328 29.918 30.300 -0.090 0.000 1.114 48 R HN 0.332 nan 8.270 nan 0.000 0.550 49 P HA -0.062 nan 4.420 nan 0.000 0.263 49 P C -0.799 176.509 177.300 0.014 0.000 1.175 49 P CA 0.843 63.938 63.100 -0.009 0.000 0.761 49 P CB 0.338 32.036 31.700 -0.004 0.000 0.794 50 I N 2.325 122.898 120.570 0.006 0.000 2.411 50 I HA 0.213 4.375 4.170 -0.012 0.000 0.284 50 I C 0.215 176.361 176.117 0.049 0.000 1.012 50 I CA -0.838 60.480 61.300 0.031 0.000 1.119 50 I CB 1.420 39.404 38.000 -0.027 0.000 1.261 50 I HN 0.205 nan 8.210 nan 0.000 0.448 51 D N 3.870 124.322 120.400 0.088 0.000 2.383 51 D HA 0.092 4.725 4.640 -0.012 0.000 0.252 51 D C 1.050 177.436 176.300 0.143 0.000 1.166 51 D CA 0.447 54.503 54.000 0.093 0.000 0.879 51 D CB 1.381 42.231 40.800 0.083 0.000 1.164 51 D HN 0.414 nan 8.370 nan 0.000 0.462 52 S N 3.088 118.856 115.700 0.114 0.000 2.382 52 S HA -0.148 4.315 4.470 -0.012 0.000 0.228 52 S C 1.295 176.005 174.600 0.183 0.000 1.027 52 S CA 0.573 58.861 58.200 0.146 0.000 0.991 52 S CB -0.158 63.102 63.200 0.100 0.000 0.823 52 S HN 0.590 nan 8.310 nan 0.000 0.469 53 N N 1.274 120.051 118.700 0.128 0.000 2.666 53 N HA -0.026 4.706 4.740 -0.012 0.000 0.194 53 N C 0.714 176.285 175.510 0.101 0.000 1.220 53 N CA 0.770 53.880 53.050 0.100 0.000 0.928 53 N CB -0.235 38.290 38.487 0.063 0.000 0.997 53 N HN 0.436 nan 8.380 nan 0.000 0.447 54 T N -1.215 113.450 114.554 0.184 0.000 3.014 54 T HA 0.178 4.521 4.350 -0.012 0.000 0.250 54 T C 0.285 174.954 174.700 -0.051 0.000 1.060 54 T CA 0.199 62.364 62.100 0.108 0.000 1.040 54 T CB 0.142 69.163 68.868 0.256 0.000 0.971 54 T HN 0.078 nan 8.240 nan 0.000 0.497 55 F N 1.919 121.899 119.950 0.050 0.000 2.623 55 F HA 0.365 4.883 4.527 -0.015 0.000 0.361 55 F C 0.106 175.946 175.800 0.066 0.000 1.469 55 F CA -1.373 56.660 58.000 0.055 0.000 1.126 55 F CB 0.229 39.291 39.000 0.104 0.000 1.221 55 F HN -0.013 nan 8.300 nan 0.000 0.536 56 E N 3.881 124.173 120.200 0.154 0.000 1.791 56 E HA 0.343 4.686 4.350 -0.012 0.000 0.263 56 E C 0.071 176.730 176.600 0.099 0.000 1.213 56 E CA 0.038 56.511 56.400 0.121 0.000 0.991 56 E CB 0.255 30.003 29.700 0.080 0.000 1.068 56 E HN 0.536 nan 8.360 nan 0.000 0.417 57 M N -0.012 119.666 119.600 0.131 0.000 2.895 57 M HA 0.349 4.822 4.480 -0.012 0.000 0.271 57 M C -1.401 174.981 176.300 0.137 0.000 1.174 57 M CA -1.294 54.070 55.300 0.107 0.000 0.816 57 M CB 1.309 33.961 32.600 0.086 0.000 1.647 57 M HN 0.031 nan 8.290 nan 0.000 0.506 58 N N 0.494 119.262 118.700 0.113 0.000 2.566 58 N HA 0.586 5.319 4.740 -0.012 0.000 0.299 58 N C 0.834 176.426 175.510 0.137 0.000 1.277 58 N CA -0.023 53.109 53.050 0.135 0.000 0.965 58 N CB -0.064 38.486 38.487 0.105 0.000 1.142 58 N HN 0.879 nan 8.380 nan 0.000 0.596 59 G N -0.677 108.214 108.800 0.151 0.000 2.422 59 G HA2 -0.223 3.730 3.960 -0.012 0.000 0.218 59 G HA3 -0.223 3.730 3.960 -0.012 0.000 0.218 59 G C 1.159 176.020 174.900 -0.065 0.000 1.140 59 G CA 0.447 45.576 45.100 0.047 0.000 0.775 59 G HN 0.541 nan 8.290 nan 0.000 0.545 60 K N 0.590 120.959 120.400 -0.052 0.000 2.032 60 K HA -0.071 4.242 4.320 -0.012 0.000 0.209 60 K C 2.939 179.515 176.600 -0.040 0.000 1.048 60 K CA 1.216 57.458 56.287 -0.076 0.000 0.927 60 K CB -0.268 32.200 32.500 -0.053 0.000 0.712 60 K HN 0.285 nan 8.250 nan 0.000 0.441 61 A N 1.401 124.220 122.820 -0.002 0.000 1.898 61 A HA -0.141 4.172 4.320 -0.012 0.000 0.216 61 A C 2.125 179.725 177.584 0.027 0.000 1.181 61 A CA 0.961 53.005 52.037 0.011 0.000 0.620 61 A CB -0.538 18.477 19.000 0.024 0.000 0.819 61 A HN 0.184 nan 8.150 nan 0.000 0.442 62 L N 0.002 121.256 121.223 0.053 0.000 2.013 62 L HA -0.175 4.158 4.340 -0.012 0.000 0.212 62 L C 2.270 179.205 176.870 0.109 0.000 1.073 62 L CA 1.757 56.658 54.840 0.103 0.000 0.753 62 L CB -0.463 41.667 42.059 0.118 0.000 0.890 62 L HN 0.431 nan 8.230 nan 0.000 0.432 63 L N -1.371 119.853 121.223 0.002 0.000 2.450 63 L HA -0.210 4.123 4.340 -0.012 0.000 0.224 63 L C 2.150 179.046 176.870 0.043 0.000 1.149 63 L CA 0.628 55.458 54.840 -0.017 0.000 0.816 63 L CB -0.395 41.593 42.059 -0.118 0.000 0.932 63 L HN 0.344 nan 8.230 nan 0.000 0.449 64 L N -0.829 120.425 121.223 0.052 0.000 2.375 64 L HA 0.050 4.383 4.340 -0.012 0.000 0.215 64 L C 0.923 177.855 176.870 0.103 0.000 1.108 64 L CA -0.096 54.776 54.840 0.053 0.000 0.830 64 L CB 0.075 42.144 42.059 0.017 0.000 0.959 64 L HN 0.149 nan 8.230 nan 0.000 0.457 65 L N 0.725 122.042 121.223 0.157 0.000 2.453 65 L HA 0.075 4.408 4.340 -0.012 0.000 0.272 65 L C 0.834 177.940 176.870 0.394 0.000 1.182 65 L CA -0.109 54.855 54.840 0.207 0.000 0.858 65 L CB 0.465 42.576 42.059 0.087 0.000 1.120 65 L HN 0.202 nan 8.230 nan 0.000 0.474 66 T N -1.085 113.621 114.554 0.254 0.000 2.881 66 T HA 0.183 4.526 4.350 -0.012 0.000 0.278 66 T C 0.939 175.702 174.700 0.105 0.000 0.982 66 T CA -0.843 61.354 62.100 0.162 0.000 0.989 66 T CB 1.712 70.595 68.868 0.025 0.000 1.058 66 T HN 0.633 nan 8.240 nan 0.000 0.529 67 K N 0.050 120.172 120.400 -0.464 0.000 2.044 67 K HA -0.220 4.093 4.320 -0.012 0.000 0.210 67 K C 2.198 178.772 176.600 -0.043 0.000 1.049 67 K CA 1.685 57.635 56.287 -0.562 0.000 0.927 67 K CB -0.207 31.818 32.500 -0.792 0.000 0.713 67 K HN 0.751 nan 8.250 nan 0.000 0.443 68 E N 1.129 121.303 120.200 -0.044 0.000 2.085 68 E HA -0.233 4.110 4.350 -0.012 0.000 0.194 68 E C 1.418 178.085 176.600 0.111 0.000 0.994 68 E CA 1.741 58.159 56.400 0.030 0.000 0.801 68 E CB -0.157 29.539 29.700 -0.008 0.000 0.743 68 E HN 0.360 nan 8.360 nan 0.000 0.453 69 D N -0.459 120.006 120.400 0.109 0.000 2.117 69 D HA -0.156 4.477 4.640 -0.012 0.000 0.197 69 D C 1.910 178.298 176.300 0.147 0.000 0.987 69 D CA 0.858 54.911 54.000 0.089 0.000 0.829 69 D CB -0.581 40.234 40.800 0.025 0.000 0.961 69 D HN 0.231 nan 8.370 nan 0.000 0.460 70 F N 0.970 121.015 119.950 0.158 0.000 2.084 70 F HA -0.030 4.519 4.527 0.035 0.000 0.296 70 F C 2.590 178.514 175.800 0.207 0.000 1.111 70 F CA 0.849 59.010 58.000 0.270 0.000 1.224 70 F CB -0.298 38.928 39.000 0.378 0.000 0.991 70 F HN -0.186 nan 8.300 nan 0.000 0.471 71 R N -0.710 119.999 120.500 0.348 0.000 2.139 71 R HA -0.282 4.051 4.340 -0.012 0.000 0.243 71 R C 2.296 178.690 176.300 0.156 0.000 1.145 71 R CA 1.925 58.146 56.100 0.203 0.000 0.976 71 R CB -0.757 29.619 30.300 0.127 0.000 0.866 71 R HN 0.452 nan 8.270 nan 0.000 0.449 72 Y N 0.483 120.805 120.300 0.036 0.000 2.263 72 Y HA -0.095 4.442 4.550 -0.021 0.000 0.292 72 Y C 1.959 177.841 175.900 -0.031 0.000 1.130 72 Y CA 1.495 59.586 58.100 -0.014 0.000 1.179 72 Y CB 0.016 38.450 38.460 -0.043 0.000 0.998 72 Y HN -0.049 nan 8.280 nan 0.000 0.532 73 R N -0.512 119.927 120.500 -0.102 0.000 2.119 73 R HA 0.052 4.385 4.340 -0.012 0.000 0.222 73 R C 0.357 176.639 176.300 -0.029 0.000 1.088 73 R CA 1.065 57.025 56.100 -0.234 0.000 0.984 73 R CB 0.082 30.106 30.300 -0.460 0.000 0.884 73 R HN 0.116 nan 8.270 nan 0.000 0.447 74 S N -0.217 115.551 115.700 0.113 0.000 2.496 74 S HA 0.294 4.757 4.470 -0.012 0.000 0.221 74 S C -2.349 172.312 174.600 0.102 0.000 1.260 74 S CA -1.636 56.656 58.200 0.153 0.000 1.181 74 S CB 1.245 64.617 63.200 0.287 0.000 1.136 74 S HN -0.170 nan 8.310 nan 0.000 0.467 75 P HA -0.135 nan 4.420 nan 0.000 0.215 75 P C 1.225 178.476 177.300 -0.081 0.000 1.153 75 P CA 1.226 64.275 63.100 -0.084 0.000 0.853 75 P CB 0.067 31.640 31.700 -0.212 0.000 0.788 76 H N -1.232 117.867 119.070 0.047 0.000 2.307 76 H HA 0.089 4.637 4.556 -0.012 0.000 0.303 76 H C 1.802 177.159 175.328 0.047 0.000 1.073 76 H CA 1.701 57.773 56.048 0.039 0.000 1.338 76 H CB -0.594 29.183 29.762 0.025 0.000 1.389 76 H HN 0.112 nan 8.280 nan 0.000 0.503 77 S N -0.170 115.647 115.700 0.194 0.000 2.503 77 S HA 0.070 4.533 4.470 -0.012 0.000 0.215 77 S C 2.270 176.969 174.600 0.165 0.000 1.003 77 S CA 0.357 58.636 58.200 0.132 0.000 0.910 77 S CB 0.210 63.463 63.200 0.088 0.000 0.790 77 S HN 0.527 nan 8.310 nan 0.000 0.514 78 G N 3.225 112.165 108.800 0.233 0.000 2.631 78 G HA2 -0.338 3.614 3.960 -0.012 0.000 0.219 78 G HA3 -0.338 3.614 3.960 -0.012 0.000 0.219 78 G C 0.998 176.056 174.900 0.263 0.000 1.214 78 G CA 1.616 46.925 45.100 0.349 0.000 0.785 78 G HN 0.402 nan 8.290 nan 0.000 0.596 79 D N -0.022 120.471 120.400 0.155 0.000 2.116 79 D HA -0.092 4.540 4.640 -0.012 0.000 0.193 79 D C 2.469 178.821 176.300 0.086 0.000 0.998 79 D CA 0.950 55.012 54.000 0.102 0.000 0.836 79 D CB -0.298 40.540 40.800 0.064 0.000 0.951 79 D HN 0.310 nan 8.370 nan 0.000 0.449 80 R N -0.134 120.393 120.500 0.045 0.000 2.115 80 R HA 0.058 4.391 4.340 -0.012 0.000 0.226 80 R C 2.455 178.705 176.300 -0.084 0.000 1.100 80 R CA 0.345 56.424 56.100 -0.035 0.000 0.980 80 R CB -0.127 30.133 30.300 -0.067 0.000 0.875 80 R HN 0.174 nan 8.270 nan 0.000 0.445 81 L N -0.705 120.507 121.223 -0.019 0.000 2.046 81 L HA -0.220 4.113 4.340 -0.012 0.000 0.208 81 L C 2.171 178.987 176.870 -0.091 0.000 1.077 81 L CA 1.270 56.112 54.840 0.003 0.000 0.747 81 L CB -0.563 41.633 42.059 0.228 0.000 0.896 81 L HN 0.256 nan 8.230 nan 0.000 0.432 82 Y N 1.204 121.220 120.300 -0.473 0.000 2.097 82 Y HA -0.300 4.232 4.550 -0.029 0.000 0.282 82 Y C 2.663 178.390 175.900 -0.289 0.000 1.152 82 Y CA 1.827 59.486 58.100 -0.736 0.000 1.136 82 Y CB -0.061 38.085 38.460 -0.523 0.000 0.975 82 Y HN 0.124 nan 8.280 nan 0.000 0.498 83 E N 0.037 120.159 120.200 -0.130 0.000 2.110 83 E HA -0.188 4.155 4.350 -0.012 0.000 0.193 83 E C 2.214 178.757 176.600 -0.095 0.000 0.988 83 E CA 1.113 57.439 56.400 -0.123 0.000 0.804 83 E CB -0.760 28.940 29.700 -0.001 0.000 0.745 83 E HN 0.494 nan 8.360 nan 0.000 0.458 84 L N 1.005 122.188 121.223 -0.066 0.000 2.042 84 L HA -0.168 4.165 4.340 -0.012 0.000 0.210 84 L C 2.265 179.258 176.870 0.204 0.000 1.076 84 L CA 1.342 56.217 54.840 0.059 0.000 0.749 84 L CB -0.775 41.269 42.059 -0.026 0.000 0.893 84 L HN 0.124 nan 8.230 nan 0.000 0.432 85 L N -0.563 120.734 121.223 0.124 0.000 2.017 85 L HA -0.213 4.120 4.340 -0.012 0.000 0.208 85 L C 2.509 179.264 176.870 -0.192 0.000 1.073 85 L CA 1.732 56.544 54.840 -0.047 0.000 0.745 85 L CB -0.978 40.952 42.059 -0.214 0.000 0.894 85 L HN 0.378 nan 8.230 nan 0.000 0.432 86 Q N -0.808 118.817 119.800 -0.291 0.000 2.096 86 Q HA -0.293 4.040 4.340 -0.012 0.000 0.204 86 Q C 2.266 178.201 176.000 -0.108 0.000 0.982 86 Q CA 2.119 57.771 55.803 -0.252 0.000 0.850 86 Q CB -0.867 27.699 28.738 -0.287 0.000 0.901 86 Q HN 0.796 nan 8.270 nan 0.000 0.422 87 H N 0.633 119.660 119.070 -0.073 0.000 2.319 87 H HA -0.053 4.495 4.556 -0.012 0.000 0.299 87 H C 1.962 177.294 175.328 0.006 0.000 1.092 87 H CA 1.816 57.860 56.048 -0.006 0.000 1.302 87 H CB -0.401 29.391 29.762 0.051 0.000 1.373 87 H HN 0.179 nan 8.280 nan 0.000 0.497 88 I N 0.079 120.414 120.570 -0.392 0.000 2.208 88 I HA -0.280 3.883 4.170 -0.012 0.000 0.245 88 I C 2.386 178.307 176.117 -0.326 0.000 1.097 88 I CA 1.200 62.260 61.300 -0.399 0.000 1.363 88 I CB -0.305 37.613 38.000 -0.137 0.000 1.051 88 I HN 0.295 nan 8.210 nan 0.000 0.413 89 L N 0.870 121.930 121.223 -0.272 0.000 1.988 89 L HA -0.242 4.091 4.340 -0.012 0.000 0.207 89 L C 3.210 179.974 176.870 -0.177 0.000 1.071 89 L CA 1.993 56.694 54.840 -0.232 0.000 0.744 89 L CB -1.080 40.845 42.059 -0.223 0.000 0.893 89 L HN 0.207 nan 8.230 nan 0.000 0.433 90 K N 0.303 120.614 120.400 -0.147 0.000 2.032 90 K HA -0.198 4.115 4.320 -0.012 0.000 0.209 90 K C 1.340 177.888 176.600 -0.087 0.000 1.048 90 K CA 1.486 57.719 56.287 -0.089 0.000 0.927 90 K CB -1.008 31.468 32.500 -0.040 0.000 0.712 90 K HN 0.469 nan 8.250 nan 0.000 0.441 91 Q N 0.000 119.717 119.800 -0.138 0.000 0.000 91 Q HA 0.000 4.333 4.340 -0.012 0.000 0.000 91 Q CA 0.000 55.738 55.803 -0.108 0.000 0.000 91 Q CB 0.000 28.592 28.738 -0.243 0.000 0.000 91 Q HN 0.000 nan 8.270 nan 0.000 0.000