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 3fwc_1_C DATA FIRST_RESID 7 DATA SEQUENCE QLKSQIQQYL VESGNYELIS NELKARLLQE GWVDKVKDLT KSEMNINEST DATA SEQUENCE NFTQILSTVE PKALEMVSDS TRETVLKQIR EFLEEIV 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.012 176.000 0.019 0.000 1.003 7 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 7 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 8 L N 1.755 122.988 121.223 0.017 0.000 2.465 8 L HA -0.004 4.336 4.340 -0.001 0.000 0.224 8 L C 1.816 178.704 176.870 0.030 0.000 1.145 8 L CA 0.820 55.671 54.840 0.017 0.000 0.834 8 L CB -0.292 41.772 42.059 0.008 0.000 0.944 8 L HN 0.342 nan 8.230 nan 0.000 0.451 9 K N -0.583 119.838 120.400 0.035 0.000 2.160 9 K HA -0.215 4.105 4.320 -0.001 0.000 0.206 9 K C 2.400 179.039 176.600 0.065 0.000 1.047 9 K CA 1.615 57.933 56.287 0.051 0.000 0.930 9 K CB -0.235 32.294 32.500 0.048 0.000 0.720 9 K HN 0.180 nan 8.250 nan 0.000 0.450 10 S N 0.978 116.709 115.700 0.053 0.000 2.402 10 S HA -0.177 4.292 4.470 -0.001 0.000 0.229 10 S C 2.000 176.641 174.600 0.068 0.000 1.021 10 S CA 1.023 59.257 58.200 0.056 0.000 0.974 10 S CB -0.036 63.187 63.200 0.040 0.000 0.800 10 S HN 0.311 nan 8.310 nan 0.000 0.484 11 Q N -0.309 119.525 119.800 0.058 0.000 2.297 11 Q HA -0.096 4.244 4.340 -0.001 0.000 0.208 11 Q C 1.647 177.711 176.000 0.106 0.000 0.981 11 Q CA 1.154 56.993 55.803 0.060 0.000 0.876 11 Q CB -0.005 28.749 28.738 0.026 0.000 0.921 11 Q HN 0.503 nan 8.270 nan 0.000 0.446 12 I N 0.216 120.860 120.570 0.124 0.000 2.364 12 I HA -0.183 3.986 4.170 -0.001 0.000 0.241 12 I C 2.329 178.599 176.117 0.255 0.000 1.082 12 I CA 0.854 62.275 61.300 0.202 0.000 1.401 12 I CB -1.263 36.837 38.000 0.167 0.000 1.126 12 I HN 0.288 nan 8.210 nan 0.000 0.429 13 Q N 0.581 120.489 119.800 0.180 0.000 2.142 13 Q HA -0.339 4.000 4.340 -0.001 0.000 0.213 13 Q C 2.067 178.149 176.000 0.138 0.000 1.004 13 Q CA 2.529 58.422 55.803 0.151 0.000 0.883 13 Q CB -0.574 28.222 28.738 0.096 0.000 0.939 13 Q HN 0.629 nan 8.270 nan 0.000 0.413 14 Q N -0.298 119.582 119.800 0.134 0.000 1.993 14 Q HA -0.224 4.115 4.340 -0.001 0.000 0.202 14 Q C 2.025 178.132 176.000 0.180 0.000 0.984 14 Q CA 1.535 57.409 55.803 0.119 0.000 0.837 14 Q CB -0.456 28.347 28.738 0.108 0.000 0.902 14 Q HN 0.386 nan 8.270 nan 0.000 0.423 15 Y N 0.644 121.017 120.300 0.122 0.000 2.315 15 Y HA -0.213 4.337 4.550 -0.001 0.000 0.288 15 Y C 1.858 177.917 175.900 0.265 0.000 1.154 15 Y CA 1.258 59.459 58.100 0.167 0.000 1.229 15 Y CB -0.327 38.228 38.460 0.158 0.000 0.980 15 Y HN 0.355 nan 8.280 nan 0.000 0.540 16 L N -0.744 120.624 121.223 0.241 0.000 2.042 16 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 16 L C 2.204 179.001 176.870 -0.121 0.000 1.076 16 L CA 1.867 56.683 54.840 -0.040 0.000 0.749 16 L CB -0.991 41.071 42.059 0.004 0.000 0.893 16 L HN 0.115 nan 8.230 nan 0.000 0.432 17 V N -0.765 119.132 119.914 -0.030 0.000 2.446 17 V HA -0.084 4.036 4.120 -0.001 0.000 0.244 17 V C 2.193 178.251 176.094 -0.059 0.000 1.039 17 V CA 1.200 63.467 62.300 -0.056 0.000 1.045 17 V CB -0.516 31.244 31.823 -0.105 0.000 0.681 17 V HN 0.380 nan 8.190 nan 0.000 0.459 18 E N 0.717 120.900 120.200 -0.029 0.000 2.516 18 E HA -0.031 4.318 4.350 -0.001 0.000 0.199 18 E C 1.918 178.488 176.600 -0.049 0.000 1.069 18 E CA 0.940 57.340 56.400 0.001 0.000 0.876 18 E CB 0.003 29.757 29.700 0.090 0.000 0.843 18 E HN 0.757 nan 8.360 nan 0.000 0.530 19 S N -2.174 113.415 115.700 -0.184 0.000 2.603 19 S HA 0.313 4.783 4.470 -0.001 0.000 0.232 19 S C 1.549 176.068 174.600 -0.135 0.000 1.016 19 S CA 0.285 58.341 58.200 -0.241 0.000 0.976 19 S CB 0.779 63.607 63.200 -0.620 0.000 0.921 19 S HN 0.189 nan 8.310 nan 0.000 0.516 20 G N 2.445 111.183 108.800 -0.104 0.000 2.184 20 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.264 20 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.264 20 G C 0.828 175.673 174.900 -0.091 0.000 0.975 20 G CA 0.431 45.491 45.100 -0.067 0.000 0.642 20 G HN 0.485 nan 8.290 nan 0.000 0.536 21 N N -0.837 117.758 118.700 -0.174 0.000 2.396 21 N HA -0.012 4.728 4.740 -0.001 0.000 0.180 21 N C 1.616 176.963 175.510 -0.271 0.000 1.028 21 N CA 1.215 54.102 53.050 -0.272 0.000 0.893 21 N CB -0.182 37.980 38.487 -0.542 0.000 0.967 21 N HN 0.649 nan 8.380 nan 0.000 0.440 22 Y N 1.865 121.988 120.300 -0.293 0.000 2.242 22 Y HA -0.164 4.386 4.550 -0.001 0.000 0.291 22 Y C 2.525 178.335 175.900 -0.151 0.000 1.137 22 Y CA 1.599 59.566 58.100 -0.221 0.000 1.181 22 Y CB 0.085 38.445 38.460 -0.166 0.000 0.989 22 Y HN 0.095 nan 8.280 nan 0.000 0.527 23 E N 0.067 120.313 120.200 0.077 0.000 2.047 23 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 23 E C 2.161 178.722 176.600 -0.066 0.000 0.987 23 E CA 1.370 57.789 56.400 0.032 0.000 0.799 23 E CB -0.316 29.400 29.700 0.027 0.000 0.752 23 E HN 0.539 nan 8.360 nan 0.000 0.449 24 L N 0.658 121.827 121.223 -0.090 0.000 1.990 24 L HA -0.254 4.086 4.340 -0.001 0.000 0.213 24 L C 2.543 179.337 176.870 -0.128 0.000 1.072 24 L CA 1.428 56.210 54.840 -0.096 0.000 0.755 24 L CB -0.401 41.601 42.059 -0.096 0.000 0.889 24 L HN 0.311 nan 8.230 nan 0.000 0.432 25 I N -1.760 118.693 120.570 -0.195 0.000 2.500 25 I HA -0.216 3.954 4.170 -0.001 0.000 0.252 25 I C 2.735 178.713 176.117 -0.231 0.000 1.142 25 I CA 0.814 61.985 61.300 -0.216 0.000 1.451 25 I CB -0.267 37.567 38.000 -0.276 0.000 1.093 25 I HN 0.168 nan 8.210 nan 0.000 0.430 26 S N 1.146 116.675 115.700 -0.286 0.000 2.383 26 S HA -0.134 4.335 4.470 -0.001 0.000 0.227 26 S C 1.841 176.366 174.600 -0.125 0.000 1.026 26 S CA 1.512 59.567 58.200 -0.242 0.000 0.981 26 S CB -0.211 62.840 63.200 -0.247 0.000 0.818 26 S HN 0.406 nan 8.310 nan 0.000 0.472 27 N N 1.343 119.986 118.700 -0.094 0.000 2.216 27 N HA -0.020 4.720 4.740 -0.001 0.000 0.183 27 N C 1.625 177.099 175.510 -0.060 0.000 1.017 27 N CA 1.057 54.073 53.050 -0.056 0.000 0.861 27 N CB -0.407 38.056 38.487 -0.040 0.000 0.986 27 N HN 0.582 nan 8.380 nan 0.000 0.428 28 E N 0.239 120.393 120.200 -0.078 0.000 2.110 28 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 28 E C 1.703 178.253 176.600 -0.083 0.000 0.988 28 E CA 0.486 56.843 56.400 -0.072 0.000 0.804 28 E CB -0.050 29.603 29.700 -0.078 0.000 0.745 28 E HN 0.119 nan 8.360 nan 0.000 0.458 29 L N 1.609 122.766 121.223 -0.109 0.000 2.056 29 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 29 L C 2.135 178.942 176.870 -0.105 0.000 1.078 29 L CA 1.831 56.592 54.840 -0.132 0.000 0.749 29 L CB -0.321 41.639 42.059 -0.165 0.000 0.901 29 L HN -0.096 nan 8.230 nan 0.000 0.433 30 K N -0.511 119.849 120.400 -0.067 0.000 1.973 30 K HA -0.169 4.151 4.320 -0.001 0.000 0.212 30 K C 2.036 178.633 176.600 -0.004 0.000 1.047 30 K CA 1.513 57.790 56.287 -0.018 0.000 0.937 30 K CB -0.401 32.098 32.500 -0.003 0.000 0.721 30 K HN 0.369 nan 8.250 nan 0.000 0.440 31 A N 1.449 124.260 122.820 -0.015 0.000 1.958 31 A HA -0.224 4.096 4.320 -0.001 0.000 0.221 31 A C 2.120 179.701 177.584 -0.004 0.000 1.178 31 A CA 1.838 53.871 52.037 -0.006 0.000 0.642 31 A CB -0.505 18.486 19.000 -0.015 0.000 0.816 31 A HN 0.402 nan 8.150 nan 0.000 0.453 32 R N -1.097 119.388 120.500 -0.025 0.000 2.080 32 R HA 0.193 4.532 4.340 -0.001 0.000 0.222 32 R C 2.065 178.357 176.300 -0.013 0.000 1.107 32 R CA 0.902 56.985 56.100 -0.028 0.000 0.980 32 R CB -0.381 29.885 30.300 -0.057 0.000 0.879 32 R HN 0.480 nan 8.270 nan 0.000 0.439 33 L N 0.784 121.988 121.223 -0.031 0.000 2.127 33 L HA -0.198 4.142 4.340 -0.001 0.000 0.211 33 L C 2.307 179.281 176.870 0.174 0.000 1.089 33 L CA 0.708 55.573 54.840 0.040 0.000 0.757 33 L CB -0.326 41.725 42.059 -0.012 0.000 0.899 33 L HN 0.191 nan 8.230 nan 0.000 0.434 34 L N -0.592 120.697 121.223 0.111 0.000 2.044 34 L HA -0.176 4.164 4.340 -0.001 0.000 0.205 34 L C 2.546 179.462 176.870 0.077 0.000 1.075 34 L CA 1.698 56.600 54.840 0.103 0.000 0.747 34 L CB -0.874 41.225 42.059 0.066 0.000 0.903 34 L HN 0.212 nan 8.230 nan 0.000 0.435 35 Q N 0.528 120.359 119.800 0.052 0.000 2.084 35 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 35 Q C 1.722 177.750 176.000 0.047 0.000 0.978 35 Q CA 2.010 57.835 55.803 0.038 0.000 0.844 35 Q CB -0.102 28.648 28.738 0.021 0.000 0.898 35 Q HN 0.845 nan 8.270 nan 0.000 0.426 36 E N -1.655 118.583 120.200 0.063 0.000 2.476 36 E HA 0.142 4.492 4.350 -0.001 0.000 0.191 36 E C 0.751 177.413 176.600 0.103 0.000 1.064 36 E CA 0.572 57.016 56.400 0.073 0.000 0.866 36 E CB -0.062 29.680 29.700 0.069 0.000 0.952 36 E HN 0.382 nan 8.360 nan 0.000 0.492 37 G N 1.086 109.951 108.800 0.109 0.000 2.148 37 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.254 37 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.254 37 G C 0.242 175.218 174.900 0.126 0.000 0.981 37 G CA 0.232 45.387 45.100 0.092 0.000 0.670 37 G HN 0.517 nan 8.290 nan 0.000 0.528 38 W N 0.310 121.609 121.300 -0.000 0.000 2.354 38 W HA 0.027 4.687 4.660 -0.000 0.000 0.315 38 W C 2.316 178.837 176.519 0.003 0.000 1.206 38 W CA 2.738 60.084 57.345 0.001 0.000 1.290 38 W CB -0.548 28.912 29.460 0.000 0.000 1.152 38 W HN 0.197 nan 8.180 nan 0.000 0.489 39 V N 1.350 121.436 119.914 0.287 0.000 2.277 39 V HA -0.404 3.715 4.120 -0.001 0.000 0.253 39 V C 2.068 178.122 176.094 -0.066 0.000 1.067 39 V CA 2.421 64.792 62.300 0.118 0.000 1.047 39 V CB -1.035 30.879 31.823 0.151 0.000 0.649 39 V HN 0.166 nan 8.190 nan 0.000 0.447 40 D N -0.130 120.247 120.400 -0.038 0.000 2.077 40 D HA -0.151 4.489 4.640 -0.001 0.000 0.193 40 D C 2.241 178.469 176.300 -0.122 0.000 0.989 40 D CA 1.418 55.382 54.000 -0.060 0.000 0.831 40 D CB -0.370 40.414 40.800 -0.026 0.000 0.979 40 D HN 0.428 nan 8.370 nan 0.000 0.449 41 K N 0.445 120.753 120.400 -0.154 0.000 2.059 41 K HA -0.132 4.187 4.320 -0.001 0.000 0.212 41 K C 2.222 178.673 176.600 -0.249 0.000 1.050 41 K CA 0.980 57.158 56.287 -0.182 0.000 0.927 41 K CB -0.373 32.008 32.500 -0.198 0.000 0.714 41 K HN 0.017 nan 8.250 nan 0.000 0.447 42 V N 1.759 121.423 119.914 -0.417 0.000 2.343 42 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 42 V C 2.378 178.328 176.094 -0.240 0.000 1.051 42 V CA 1.724 63.752 62.300 -0.453 0.000 1.036 42 V CB -0.438 30.895 31.823 -0.816 0.000 0.654 42 V HN 0.338 nan 8.190 nan 0.000 0.451 43 K N -0.400 119.891 120.400 -0.182 0.000 2.097 43 K HA -0.216 4.104 4.320 -0.001 0.000 0.206 43 K C 1.916 178.469 176.600 -0.077 0.000 1.049 43 K CA 1.698 57.927 56.287 -0.097 0.000 0.933 43 K CB -0.204 32.258 32.500 -0.065 0.000 0.717 43 K HN 0.443 nan 8.250 nan 0.000 0.442 44 D N 0.870 121.218 120.400 -0.086 0.000 2.077 44 D HA -0.183 4.457 4.640 -0.001 0.000 0.193 44 D C 1.823 178.086 176.300 -0.061 0.000 0.989 44 D CA 0.970 54.931 54.000 -0.065 0.000 0.831 44 D CB -0.220 40.541 40.800 -0.065 0.000 0.979 44 D HN 0.121 nan 8.370 nan 0.000 0.449 45 L N 0.779 121.954 121.223 -0.080 0.000 2.275 45 L HA -0.106 4.233 4.340 -0.001 0.000 0.215 45 L C 2.296 179.137 176.870 -0.049 0.000 1.119 45 L CA 1.754 56.555 54.840 -0.065 0.000 0.790 45 L CB -0.935 41.075 42.059 -0.080 0.000 0.919 45 L HN 0.142 nan 8.230 nan 0.000 0.443 46 T N -3.507 111.016 114.554 -0.052 0.000 2.698 46 T HA -0.190 4.160 4.350 -0.001 0.000 0.260 46 T C 1.952 176.645 174.700 -0.011 0.000 1.044 46 T CA 1.166 63.254 62.100 -0.020 0.000 1.149 46 T CB -0.477 68.387 68.868 -0.007 0.000 0.864 46 T HN 0.255 nan 8.240 nan 0.000 0.419 47 K N 1.175 121.563 120.400 -0.018 0.000 2.052 47 K HA -0.165 4.155 4.320 -0.001 0.000 0.215 47 K C 2.833 179.426 176.600 -0.013 0.000 1.053 47 K CA 1.955 58.233 56.287 -0.014 0.000 0.934 47 K CB -0.519 31.969 32.500 -0.020 0.000 0.717 47 K HN 0.345 nan 8.250 nan 0.000 0.450 48 S N 0.765 116.453 115.700 -0.020 0.000 2.359 48 S HA -0.247 4.223 4.470 -0.001 0.000 0.223 48 S C 1.939 176.532 174.600 -0.012 0.000 1.039 48 S CA 1.706 59.895 58.200 -0.018 0.000 1.042 48 S CB -0.320 62.865 63.200 -0.024 0.000 0.915 48 S HN 0.419 nan 8.310 nan 0.000 0.439 49 E N 0.920 121.113 120.200 -0.011 0.000 2.058 49 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 49 E C 2.005 178.605 176.600 0.001 0.000 0.997 49 E CA 1.203 57.600 56.400 -0.005 0.000 0.801 49 E CB -0.197 29.501 29.700 -0.003 0.000 0.746 49 E HN 0.477 nan 8.360 nan 0.000 0.450 50 M N 0.587 120.189 119.600 0.004 0.000 2.346 50 M HA -0.142 4.338 4.480 -0.001 0.000 0.263 50 M C 1.439 177.741 176.300 0.003 0.000 1.064 50 M CA 0.886 56.191 55.300 0.008 0.000 1.083 50 M CB -0.429 32.176 32.600 0.009 0.000 1.399 50 M HN 0.048 nan 8.290 nan 0.000 0.435 51 N N 0.930 119.629 118.700 -0.001 0.000 2.573 51 N HA -0.004 4.735 4.740 -0.001 0.000 0.187 51 N C 1.112 176.621 175.510 -0.001 0.000 1.107 51 N CA 0.635 53.683 53.050 -0.002 0.000 0.918 51 N CB -0.333 38.151 38.487 -0.005 0.000 0.966 51 N HN 0.392 nan 8.380 nan 0.000 0.448 52 I N 0.985 121.555 120.570 -0.000 0.000 3.752 52 I HA -0.042 4.127 4.170 -0.001 0.000 0.313 52 I C 0.302 176.421 176.117 0.004 0.000 1.304 52 I CA -0.286 61.014 61.300 0.001 0.000 1.171 52 I CB -0.511 37.489 38.000 0.000 0.000 1.038 52 I HN 0.173 nan 8.210 nan 0.000 0.427 53 N N 0.766 119.469 118.700 0.004 0.000 2.231 53 N HA -0.142 4.598 4.740 -0.001 0.000 0.223 53 N C -0.193 175.321 175.510 0.007 0.000 1.329 53 N CA 0.034 53.088 53.050 0.007 0.000 0.889 53 N CB 0.331 38.821 38.487 0.006 0.000 1.125 53 N HN 0.045 nan 8.380 nan 0.000 0.447 54 E N -1.750 118.455 120.200 0.009 0.000 2.260 54 E HA -0.163 4.186 4.350 -0.001 0.000 0.204 54 E C -0.788 175.818 176.600 0.009 0.000 1.319 54 E CA 0.568 56.973 56.400 0.009 0.000 0.679 54 E CB -1.849 27.854 29.700 0.006 0.000 1.158 54 E HN 0.615 nan 8.360 nan 0.000 0.376 55 S N -0.992 114.716 115.700 0.013 0.000 3.214 55 S HA 0.277 4.746 4.470 -0.001 0.000 0.182 55 S C 0.620 175.233 174.600 0.023 0.000 0.728 55 S CA 0.713 58.924 58.200 0.019 0.000 0.814 55 S CB 0.805 64.019 63.200 0.023 0.000 0.859 55 S HN 0.491 nan 8.310 nan 0.000 0.647 56 T N 1.072 115.644 114.554 0.029 0.000 2.908 56 T HA 0.563 4.912 4.350 -0.001 0.000 0.290 56 T C -0.484 174.247 174.700 0.052 0.000 1.034 56 T CA -0.784 61.335 62.100 0.031 0.000 1.010 56 T CB 1.182 70.061 68.868 0.019 0.000 1.068 56 T HN 0.074 nan 8.240 nan 0.000 0.481 57 N N 0.188 118.921 118.700 0.055 0.000 2.305 57 N HA 0.006 4.746 4.740 -0.001 0.000 0.232 57 N C 0.717 176.308 175.510 0.134 0.000 1.274 57 N CA -0.733 52.371 53.050 0.090 0.000 0.870 57 N CB -0.119 38.410 38.487 0.071 0.000 1.105 57 N HN 0.679 nan 8.380 nan 0.000 0.436 58 F N 1.631 121.585 119.950 0.006 0.000 2.147 58 F HA -0.230 4.297 4.527 -0.001 0.000 0.301 58 F C 2.031 177.837 175.800 0.010 0.000 1.084 58 F CA 1.843 59.848 58.000 0.008 0.000 1.268 58 F CB -0.874 38.133 39.000 0.011 0.000 1.009 58 F HN 0.516 nan 8.300 nan 0.000 0.486 59 T N 0.160 114.628 114.554 -0.143 0.000 2.788 59 T HA -0.218 4.132 4.350 -0.001 0.000 0.268 59 T C 1.788 176.378 174.700 -0.182 0.000 1.044 59 T CA 1.616 63.564 62.100 -0.253 0.000 1.139 59 T CB -0.342 68.458 68.868 -0.113 0.000 0.867 59 T HN 0.447 nan 8.240 nan 0.000 0.454 60 Q N 0.081 119.829 119.800 -0.085 0.000 2.297 60 Q HA 0.146 4.486 4.340 -0.001 0.000 0.204 60 Q C 2.264 178.232 176.000 -0.053 0.000 0.962 60 Q CA 0.731 56.501 55.803 -0.054 0.000 0.879 60 Q CB -0.189 28.539 28.738 -0.017 0.000 0.947 60 Q HN 0.539 nan 8.270 nan 0.000 0.462 61 I N -0.083 120.455 120.570 -0.053 0.000 2.494 61 I HA -0.159 4.011 4.170 -0.001 0.000 0.250 61 I C 2.109 178.173 176.117 -0.088 0.000 1.112 61 I CA 0.357 61.643 61.300 -0.024 0.000 1.438 61 I CB 0.138 38.184 38.000 0.077 0.000 1.111 61 I HN 0.184 nan 8.210 nan 0.000 0.431 62 L N 0.109 121.175 121.223 -0.263 0.000 2.012 62 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 62 L C 2.645 179.408 176.870 -0.178 0.000 1.073 62 L CA 2.137 56.778 54.840 -0.332 0.000 0.748 62 L CB -0.400 41.188 42.059 -0.784 0.000 0.891 62 L HN 0.323 nan 8.230 nan 0.000 0.431 63 S N -1.272 114.330 115.700 -0.165 0.000 2.383 63 S HA -0.197 4.273 4.470 -0.001 0.000 0.229 63 S C 1.719 176.284 174.600 -0.059 0.000 1.030 63 S CA 1.988 60.131 58.200 -0.095 0.000 1.002 63 S CB -0.393 62.758 63.200 -0.082 0.000 0.829 63 S HN 0.668 nan 8.310 nan 0.000 0.467 64 T N 0.702 115.224 114.554 -0.055 0.000 3.088 64 T HA 0.102 4.452 4.350 -0.001 0.000 0.259 64 T C 1.534 176.218 174.700 -0.026 0.000 1.122 64 T CA 0.987 63.067 62.100 -0.033 0.000 1.095 64 T CB 0.366 69.218 68.868 -0.027 0.000 0.930 64 T HN 0.543 nan 8.240 nan 0.000 0.508 65 V N -1.911 117.987 119.914 -0.027 0.000 3.350 65 V HA 0.343 4.463 4.120 -0.001 0.000 0.246 65 V C 2.009 178.105 176.094 0.003 0.000 1.363 65 V CA 0.035 62.325 62.300 -0.017 0.000 1.162 65 V CB -0.063 31.749 31.823 -0.018 0.000 0.947 65 V HN 0.206 nan 8.190 nan 0.000 0.454 66 E N 2.116 122.319 120.200 0.005 0.000 2.070 66 E HA -0.171 4.178 4.350 -0.001 0.000 0.197 66 E C -0.140 176.493 176.600 0.055 0.000 1.004 66 E CA 2.493 58.918 56.400 0.041 0.000 0.805 66 E CB -0.883 28.821 29.700 0.007 0.000 0.744 66 E HN 0.602 nan 8.360 nan 0.000 0.451 67 P HA -0.219 nan 4.420 nan 0.000 0.216 67 P C 0.789 178.118 177.300 0.047 0.000 1.153 67 P CA 1.969 65.088 63.100 0.031 0.000 0.858 67 P CB -0.289 31.418 31.700 0.012 0.000 0.789 68 K N -1.108 119.315 120.400 0.038 0.000 2.444 68 K HA 0.381 4.700 4.320 -0.001 0.000 0.193 68 K C 1.715 178.356 176.600 0.069 0.000 1.024 68 K CA 0.565 56.877 56.287 0.041 0.000 1.077 68 K CB -0.096 32.411 32.500 0.012 0.000 0.833 68 K HN -0.033 nan 8.250 nan 0.000 0.517 69 A N 1.391 124.279 122.820 0.113 0.000 1.963 69 A HA 0.203 4.522 4.320 -0.001 0.000 0.207 69 A C 1.965 179.815 177.584 0.443 0.000 1.243 69 A CA -0.095 52.080 52.037 0.230 0.000 0.728 69 A CB -0.253 18.853 19.000 0.177 0.000 0.895 69 A HN 0.197 nan 8.150 nan 0.000 0.467 70 L N 0.150 121.530 121.223 0.261 0.000 2.265 70 L HA -0.165 4.175 4.340 -0.001 0.000 0.215 70 L C 2.474 179.420 176.870 0.126 0.000 1.117 70 L CA 1.686 56.628 54.840 0.169 0.000 0.782 70 L CB -0.329 41.786 42.059 0.095 0.000 0.914 70 L HN 0.655 nan 8.230 nan 0.000 0.441 71 E N 0.916 121.201 120.200 0.141 0.000 2.076 71 E HA -0.161 4.189 4.350 -0.001 0.000 0.190 71 E C 2.129 178.807 176.600 0.130 0.000 0.979 71 E CA 0.731 57.193 56.400 0.102 0.000 0.807 71 E CB 0.009 29.758 29.700 0.080 0.000 0.761 71 E HN 0.470 nan 8.360 nan 0.000 0.454 72 M N 1.595 121.336 119.600 0.235 0.000 2.659 72 M HA 0.058 4.538 4.480 -0.001 0.000 0.243 72 M C 0.741 177.215 176.300 0.290 0.000 1.111 72 M CA -0.019 55.445 55.300 0.273 0.000 1.070 72 M CB 0.446 33.231 32.600 0.309 0.000 1.525 72 M HN -0.036 nan 8.290 nan 0.000 0.517 73 V N 1.839 121.815 119.914 0.102 0.000 2.479 73 V HA 0.054 4.174 4.120 -0.001 0.000 0.281 73 V C 0.602 176.655 176.094 -0.069 0.000 1.031 73 V CA -0.161 62.033 62.300 -0.176 0.000 1.038 73 V CB 0.895 32.511 31.823 -0.346 0.000 0.981 73 V HN 0.390 nan 8.190 nan 0.000 0.478 74 S N 4.997 120.664 115.700 -0.054 0.000 2.599 74 S HA -0.079 4.391 4.470 -0.001 0.000 0.303 74 S C 1.117 175.693 174.600 -0.040 0.000 1.267 74 S CA 0.451 58.637 58.200 -0.024 0.000 1.055 74 S CB 0.292 63.479 63.200 -0.022 0.000 0.790 74 S HN 0.943 nan 8.310 nan 0.000 0.500 75 D N 3.173 123.561 120.400 -0.020 0.000 2.133 75 D HA -0.104 4.535 4.640 -0.001 0.000 0.195 75 D C 2.095 178.377 176.300 -0.030 0.000 0.997 75 D CA 1.738 55.724 54.000 -0.023 0.000 0.840 75 D CB -0.563 40.230 40.800 -0.011 0.000 0.947 75 D HN 0.606 nan 8.370 nan 0.000 0.452 76 S N -0.753 114.931 115.700 -0.026 0.000 2.370 76 S HA -0.162 4.308 4.470 -0.001 0.000 0.226 76 S C 1.981 176.555 174.600 -0.043 0.000 1.033 76 S CA 2.018 60.202 58.200 -0.028 0.000 1.011 76 S CB -0.314 62.874 63.200 -0.020 0.000 0.852 76 S HN 0.251 nan 8.310 nan 0.000 0.457 77 T N 1.982 116.500 114.554 -0.060 0.000 2.737 77 T HA -0.061 4.288 4.350 -0.001 0.000 0.265 77 T C 1.949 176.589 174.700 -0.100 0.000 1.038 77 T CA 1.335 63.382 62.100 -0.089 0.000 1.144 77 T CB -0.343 68.447 68.868 -0.129 0.000 0.866 77 T HN 0.448 nan 8.240 nan 0.000 0.434 78 R N 1.083 121.524 120.500 -0.098 0.000 2.083 78 R HA -0.149 4.190 4.340 -0.001 0.000 0.237 78 R C 2.081 178.342 176.300 -0.065 0.000 1.137 78 R CA 1.591 57.636 56.100 -0.091 0.000 0.951 78 R CB -0.128 30.128 30.300 -0.073 0.000 0.851 78 R HN 0.289 nan 8.270 nan 0.000 0.434 79 E N -0.190 119.980 120.200 -0.049 0.000 2.152 79 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 79 E C 1.967 178.545 176.600 -0.036 0.000 0.983 79 E CA 1.463 57.842 56.400 -0.036 0.000 0.818 79 E CB -0.269 29.415 29.700 -0.026 0.000 0.758 79 E HN 0.415 nan 8.360 nan 0.000 0.467 80 T N 1.185 115.713 114.554 -0.044 0.000 2.737 80 T HA -0.065 4.284 4.350 -0.001 0.000 0.265 80 T C 2.177 176.847 174.700 -0.050 0.000 1.038 80 T CA 1.093 63.168 62.100 -0.042 0.000 1.144 80 T CB -0.163 68.678 68.868 -0.046 0.000 0.866 80 T HN -0.032 nan 8.240 nan 0.000 0.434 81 V N 1.417 121.290 119.914 -0.068 0.000 2.379 81 V HA -0.039 4.080 4.120 -0.001 0.000 0.245 81 V C 2.494 178.549 176.094 -0.064 0.000 1.044 81 V CA 1.189 63.441 62.300 -0.082 0.000 1.036 81 V CB -0.631 31.124 31.823 -0.113 0.000 0.664 81 V HN 0.414 nan 8.190 nan 0.000 0.453 82 L N 0.008 121.200 121.223 -0.053 0.000 2.042 82 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 82 L C 2.609 179.471 176.870 -0.015 0.000 1.076 82 L CA 2.174 56.994 54.840 -0.033 0.000 0.749 82 L CB -0.533 41.509 42.059 -0.028 0.000 0.893 82 L HN 0.351 nan 8.230 nan 0.000 0.432 83 K N -0.310 120.081 120.400 -0.015 0.000 2.057 83 K HA -0.253 4.066 4.320 -0.001 0.000 0.206 83 K C 2.193 178.798 176.600 0.009 0.000 1.050 83 K CA 1.349 57.635 56.287 -0.002 0.000 0.935 83 K CB 0.030 32.527 32.500 -0.006 0.000 0.715 83 K HN 0.050 nan 8.250 nan 0.000 0.439 84 Q N 0.930 120.727 119.800 -0.006 0.000 2.135 84 Q HA -0.070 4.270 4.340 -0.001 0.000 0.204 84 Q C 1.833 177.852 176.000 0.032 0.000 0.981 84 Q CA 1.642 57.445 55.803 0.001 0.000 0.856 84 Q CB -0.064 28.652 28.738 -0.036 0.000 0.902 84 Q HN 0.423 nan 8.270 nan 0.000 0.425 85 I N -0.651 119.929 120.570 0.015 0.000 2.202 85 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 85 I C 2.489 178.688 176.117 0.135 0.000 1.091 85 I CA 1.014 62.348 61.300 0.057 0.000 1.368 85 I CB -0.281 37.724 38.000 0.007 0.000 1.058 85 I HN 0.191 nan 8.210 nan 0.000 0.410 86 R N 1.245 121.790 120.500 0.076 0.000 2.080 86 R HA -0.223 4.117 4.340 -0.001 0.000 0.236 86 R C 2.173 178.519 176.300 0.076 0.000 1.137 86 R CA 1.947 58.087 56.100 0.065 0.000 0.943 86 R CB -0.206 30.114 30.300 0.033 0.000 0.846 86 R HN 0.358 nan 8.270 nan 0.000 0.431 87 E N -0.401 119.844 120.200 0.074 0.000 2.114 87 E HA -0.264 4.086 4.350 -0.001 0.000 0.199 87 E C 1.778 178.442 176.600 0.106 0.000 1.008 87 E CA 1.675 58.118 56.400 0.071 0.000 0.810 87 E CB -0.336 29.403 29.700 0.066 0.000 0.739 87 E HN 0.323 nan 8.360 nan 0.000 0.456 88 F N 1.514 121.468 119.950 0.006 0.000 2.065 88 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 88 F C 1.961 177.788 175.800 0.046 0.000 1.112 88 F CA 1.547 59.559 58.000 0.019 0.000 1.212 88 F CB -0.336 38.666 39.000 0.003 0.000 0.975 88 F HN -0.095 nan 8.300 nan 0.000 0.476 89 L N -0.130 121.034 121.223 -0.099 0.000 2.141 89 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 89 L C 2.336 179.115 176.870 -0.151 0.000 1.094 89 L CA 1.400 56.120 54.840 -0.201 0.000 0.763 89 L CB -0.868 41.187 42.059 -0.007 0.000 0.908 89 L HN 0.194 nan 8.230 nan 0.000 0.437 90 E N 0.237 120.392 120.200 -0.075 0.000 2.110 90 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 90 E C 1.849 178.406 176.600 -0.071 0.000 0.988 90 E CA 1.172 57.540 56.400 -0.052 0.000 0.804 90 E CB 0.016 29.705 29.700 -0.019 0.000 0.745 90 E HN 0.290 nan 8.360 nan 0.000 0.458 91 E N 0.312 120.457 120.200 -0.091 0.000 2.516 91 E HA -0.068 4.282 4.350 -0.001 0.000 0.199 91 E C 1.156 177.692 176.600 -0.107 0.000 1.069 91 E CA 0.562 56.918 56.400 -0.074 0.000 0.876 91 E CB 0.128 29.804 29.700 -0.039 0.000 0.843 91 E HN 0.310 nan 8.360 nan 0.000 0.530 92 I N -1.225 119.248 120.570 -0.161 0.000 4.323 92 I HA 0.132 4.301 4.170 -0.001 0.000 0.328 92 I C -0.009 176.034 176.117 -0.122 0.000 1.310 92 I CA -0.122 61.077 61.300 -0.169 0.000 1.186 92 I CB 0.901 38.751 38.000 -0.249 0.000 1.130 92 I HN -0.142 nan 8.210 nan 0.000 0.411 93 V N 0.000 119.857 119.914 -0.096 0.000 2.409 93 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 93 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 93 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 93 V HN 0.000 nan 8.190 nan 0.000 0.556