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 3n9u_1_I DATA FIRST_RESID 84 DATA SEQUENCE VYVGSFSWWT TDQQLIQVIR SIGVYDVVEL KFAENRANGQ SKGYAEVVVX DATA SEQUENCE XXXXVHKLLE LLPGKVLNGE KVDVRPATRQ NLSQFEAQAR KR 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 84 V HA 0.000 nan 4.120 nan 0.000 0.244 84 V C 0.000 175.841 176.094 -0.421 0.000 1.182 84 V CA 0.000 62.118 62.300 -0.304 0.000 1.235 84 V CB 0.000 31.721 31.823 -0.170 0.000 1.184 85 Y N 2.338 122.597 120.300 -0.068 0.000 2.409 85 Y HA 0.862 5.412 4.550 0.000 0.000 0.339 85 Y C 0.035 175.760 175.900 -0.292 0.000 1.033 85 Y CA -1.054 56.922 58.100 -0.206 0.000 1.094 85 Y CB 2.205 40.538 38.460 -0.212 0.000 1.210 85 Y HN 0.401 nan 8.280 nan 0.000 0.456 86 V N 1.497 121.244 119.914 -0.277 0.000 2.789 86 V HA 0.989 5.109 4.120 0.000 0.000 0.311 86 V C 0.021 175.893 176.094 -0.370 0.000 1.073 86 V CA -0.425 61.728 62.300 -0.245 0.000 0.921 86 V CB 1.626 33.357 31.823 -0.152 0.000 1.009 86 V HN 1.019 nan 8.190 nan 0.000 0.426 87 G N 1.987 110.701 108.800 -0.143 0.000 2.343 87 G HA2 0.372 4.333 3.960 0.000 0.000 0.289 87 G HA3 0.372 4.333 3.960 0.000 0.000 0.289 87 G C -1.077 173.965 174.900 0.238 0.000 1.295 87 G CA -0.450 44.653 45.100 0.005 0.000 0.869 87 G HN 0.648 nan 8.290 nan 0.000 0.522 88 S N -0.662 115.169 115.700 0.219 0.000 2.585 88 S HA 0.863 5.333 4.470 0.000 0.000 0.277 88 S C -0.235 174.392 174.600 0.044 0.000 1.241 88 S CA -0.229 58.060 58.200 0.148 0.000 1.041 88 S CB 0.612 63.911 63.200 0.164 0.000 0.987 88 S HN 1.308 nan 8.310 nan 0.000 0.512 89 F N -1.547 118.403 119.950 -0.000 0.000 2.706 89 F HA 0.803 5.330 4.527 0.000 0.000 0.328 89 F C 0.428 176.106 175.800 -0.202 0.000 1.123 89 F CA -1.684 56.254 58.000 -0.104 0.000 0.978 89 F CB 0.330 39.268 39.000 -0.104 0.000 1.404 89 F HN 0.741 nan 8.300 nan 0.000 0.497 90 S N 0.643 116.052 115.700 -0.485 0.000 2.608 90 S HA 0.123 4.593 4.470 0.000 0.000 0.261 90 S C 0.853 175.057 174.600 -0.659 0.000 1.314 90 S CA 0.028 57.701 58.200 -0.878 0.000 0.992 90 S CB 0.340 62.281 63.200 -2.098 0.000 0.935 90 S HN 1.198 nan 8.310 nan 0.000 0.564 91 W N -0.190 120.843 121.300 -0.445 0.000 2.937 91 W HA 0.141 4.801 4.660 0.000 0.000 0.245 91 W C 0.610 177.100 176.519 -0.048 0.000 1.306 91 W CA -0.130 57.129 57.345 -0.143 0.000 1.470 91 W CB -0.931 28.532 29.460 0.006 0.000 1.132 91 W HN 0.934 nan 8.180 nan 0.000 0.675 92 W N 1.682 122.838 121.300 -0.240 0.000 3.239 92 W HA 0.459 5.119 4.660 0.000 0.000 0.348 92 W C -0.180 176.273 176.519 -0.109 0.000 1.183 92 W CA -0.864 56.376 57.345 -0.174 0.000 1.819 92 W CB -1.021 28.195 29.460 -0.407 0.000 1.091 92 W HN -0.432 nan 8.180 nan 0.000 0.629 93 T N 2.937 117.278 114.554 -0.355 0.000 2.799 93 T HA 0.197 4.547 4.350 0.000 0.000 0.296 93 T C 0.737 175.426 174.700 -0.017 0.000 0.947 93 T CA 0.624 62.633 62.100 -0.151 0.000 1.141 93 T CB 0.471 69.245 68.868 -0.157 0.000 0.891 93 T HN 0.224 nan 8.240 nan 0.000 0.533 94 T N 0.165 114.735 114.554 0.025 0.000 2.918 94 T HA 0.270 4.620 4.350 0.000 0.000 0.283 94 T C 1.226 176.003 174.700 0.128 0.000 1.001 94 T CA -0.907 61.186 62.100 -0.011 0.000 1.041 94 T CB 1.064 69.938 68.868 0.010 0.000 1.028 94 T HN 0.501 nan 8.240 nan 0.000 0.511 95 D N 0.265 120.725 120.400 0.100 0.000 2.182 95 D HA -0.245 4.396 4.640 0.000 0.000 0.201 95 D C 1.768 178.156 176.300 0.147 0.000 0.986 95 D CA 1.344 55.518 54.000 0.289 0.000 0.847 95 D CB -0.461 40.495 40.800 0.260 0.000 0.942 95 D HN 0.762 nan 8.370 nan 0.000 0.467 96 Q N 0.022 119.872 119.800 0.082 0.000 2.079 96 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 96 Q C 2.266 178.296 176.000 0.050 0.000 0.974 96 Q CA 1.185 57.020 55.803 0.055 0.000 0.840 96 Q CB -0.025 28.737 28.738 0.039 0.000 0.898 96 Q HN 0.396 nan 8.270 nan 0.000 0.430 97 Q N -0.000 119.834 119.800 0.058 0.000 2.050 97 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 97 Q C 2.157 178.179 176.000 0.036 0.000 0.980 97 Q CA 1.344 57.175 55.803 0.046 0.000 0.840 97 Q CB -0.151 28.617 28.738 0.050 0.000 0.898 97 Q HN 0.316 nan 8.270 nan 0.000 0.424 98 L N 0.612 121.872 121.223 0.062 0.000 2.131 98 L HA -0.174 4.166 4.340 0.000 0.000 0.210 98 L C 1.907 178.771 176.870 -0.010 0.000 1.092 98 L CA 1.481 56.336 54.840 0.026 0.000 0.759 98 L CB -0.405 41.680 42.059 0.043 0.000 0.903 98 L HN 0.235 nan 8.230 nan 0.000 0.435 99 I N -0.733 119.839 120.570 0.005 0.000 2.233 99 I HA -0.249 3.921 4.170 0.000 0.000 0.243 99 I C 2.470 178.555 176.117 -0.054 0.000 1.093 99 I CA 1.182 62.467 61.300 -0.026 0.000 1.380 99 I CB -0.911 37.089 38.000 -0.001 0.000 1.067 99 I HN 0.419 nan 8.210 nan 0.000 0.413 100 Q N -0.101 119.682 119.800 -0.028 0.000 2.124 100 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 100 Q C 2.292 178.261 176.000 -0.052 0.000 0.977 100 Q CA 1.271 57.053 55.803 -0.035 0.000 0.850 100 Q CB -0.133 28.603 28.738 -0.004 0.000 0.901 100 Q HN 0.306 nan 8.270 nan 0.000 0.429 101 V N 0.587 120.476 119.914 -0.041 0.000 2.626 101 V HA -0.219 3.901 4.120 0.000 0.000 0.252 101 V C 1.927 177.978 176.094 -0.071 0.000 1.067 101 V CA 1.398 63.672 62.300 -0.043 0.000 1.081 101 V CB -0.336 31.469 31.823 -0.030 0.000 0.686 101 V HN 0.370 nan 8.190 nan 0.000 0.468 102 I N -0.686 119.826 120.570 -0.097 0.000 2.500 102 I HA -0.122 4.048 4.170 0.000 0.000 0.252 102 I C 2.622 178.606 176.117 -0.220 0.000 1.142 102 I CA 1.108 62.330 61.300 -0.130 0.000 1.451 102 I CB -0.252 37.674 38.000 -0.123 0.000 1.093 102 I HN 0.174 nan 8.210 nan 0.000 0.430 103 R N 0.377 120.702 120.500 -0.292 0.000 2.153 103 R HA -0.068 4.272 4.340 0.000 0.000 0.218 103 R C 2.392 178.513 176.300 -0.298 0.000 1.072 103 R CA 1.442 57.208 56.100 -0.558 0.000 0.990 103 R CB -0.197 29.780 30.300 -0.537 0.000 0.889 103 R HN 0.395 nan 8.270 nan 0.000 0.452 104 S N 0.833 116.456 115.700 -0.129 0.000 2.515 104 S HA -0.056 4.414 4.470 0.000 0.000 0.231 104 S C 1.909 176.498 174.600 -0.019 0.000 0.987 104 S CA 0.626 58.805 58.200 -0.036 0.000 0.936 104 S CB -0.387 62.802 63.200 -0.019 0.000 0.766 104 S HN 0.495 nan 8.310 nan 0.000 0.528 105 I N -2.828 117.715 120.570 -0.045 0.000 3.462 105 I HA 0.550 4.720 4.170 0.000 0.000 0.290 105 I C 1.414 177.535 176.117 0.006 0.000 1.236 105 I CA 0.342 61.632 61.300 -0.016 0.000 1.418 105 I CB -0.124 37.861 38.000 -0.024 0.000 1.102 105 I HN 0.341 nan 8.210 nan 0.000 0.441 106 G N 1.481 110.271 108.800 -0.016 0.000 2.157 106 G HA2 -0.121 3.839 3.960 0.000 0.000 0.118 106 G HA3 -0.121 3.839 3.960 0.000 0.000 0.118 106 G C -0.189 174.751 174.900 0.066 0.000 1.032 106 G CA -0.139 45.019 45.100 0.096 0.000 0.697 106 G HN 0.188 nan 8.290 nan 0.000 0.495 107 V N 1.344 121.186 119.914 -0.121 0.000 2.288 107 V HA 0.431 4.551 4.120 0.000 0.000 0.266 107 V C 0.564 176.516 176.094 -0.237 0.000 1.048 107 V CA -0.298 61.947 62.300 -0.093 0.000 0.842 107 V CB 0.199 31.971 31.823 -0.085 0.000 1.064 107 V HN 0.355 nan 8.190 nan 0.000 0.472 108 Y N 1.637 121.938 120.300 0.002 0.000 2.507 108 Y HA 0.150 4.700 4.550 0.000 0.000 0.254 108 Y C 1.653 177.554 175.900 0.001 0.000 1.171 108 Y CA -0.451 57.650 58.100 0.002 0.000 1.238 108 Y CB 0.545 39.006 38.460 0.003 0.000 1.148 108 Y HN 0.703 nan 8.280 nan 0.000 0.525 109 D N -0.480 119.981 120.400 0.101 0.000 2.460 109 D HA 0.057 4.697 4.640 0.000 0.000 0.229 109 D C -0.219 176.095 176.300 0.025 0.000 1.170 109 D CA 0.194 54.231 54.000 0.062 0.000 0.827 109 D CB 0.024 40.855 40.800 0.052 0.000 0.973 109 D HN -0.023 nan 8.370 nan 0.000 0.496 110 V N 1.487 121.408 119.914 0.011 0.000 2.470 110 V HA -0.037 4.083 4.120 0.000 0.000 0.276 110 V C 1.626 177.721 176.094 0.002 0.000 1.040 110 V CA -0.353 61.941 62.300 -0.010 0.000 1.008 110 V CB 1.467 33.272 31.823 -0.030 0.000 0.990 110 V HN 0.035 nan 8.190 nan 0.000 0.477 111 V N 3.556 123.467 119.914 -0.005 0.000 2.379 111 V HA 0.103 4.223 4.120 0.000 0.000 0.243 111 V C 0.791 176.886 176.094 0.001 0.000 1.035 111 V CA 1.272 63.572 62.300 0.001 0.000 1.035 111 V CB -0.079 31.743 31.823 -0.003 0.000 0.673 111 V HN 0.974 nan 8.190 nan 0.000 0.457 112 E N -0.898 119.297 120.200 -0.008 0.000 2.422 112 E HA 0.380 4.730 4.350 0.000 0.000 0.289 112 E C -1.939 174.651 176.600 -0.016 0.000 0.985 112 E CA -0.505 55.894 56.400 -0.002 0.000 0.812 112 E CB 1.746 31.447 29.700 0.003 0.000 1.226 112 E HN 0.165 nan 8.360 nan 0.000 0.419 113 L N 3.180 124.404 121.223 0.002 0.000 2.307 113 L HA 0.532 4.872 4.340 0.000 0.000 0.284 113 L C -0.629 176.255 176.870 0.023 0.000 1.023 113 L CA -0.690 54.135 54.840 -0.025 0.000 0.810 113 L CB 1.393 43.459 42.059 0.011 0.000 1.231 113 L HN 0.310 nan 8.230 nan 0.000 0.423 114 K N 3.749 124.123 120.400 -0.042 0.000 2.579 114 K HA 0.426 4.747 4.320 0.000 0.000 0.250 114 K C -1.255 175.321 176.600 -0.040 0.000 0.952 114 K CA -0.240 56.066 56.287 0.032 0.000 0.857 114 K CB 0.671 33.186 32.500 0.024 0.000 1.123 114 K HN 0.142 nan 8.250 nan 0.000 0.433 115 F N 2.539 122.439 119.950 -0.082 0.000 2.412 115 F HA 0.420 4.947 4.527 0.000 0.000 0.348 115 F C 1.140 176.805 175.800 -0.224 0.000 1.102 115 F CA -0.528 57.379 58.000 -0.155 0.000 1.196 115 F CB 1.179 40.106 39.000 -0.122 0.000 1.144 115 F HN 0.583 nan 8.300 nan 0.000 0.541 116 A N 3.630 126.262 122.820 -0.313 0.000 2.520 116 A HA 0.320 4.640 4.320 0.000 0.000 0.245 116 A C -0.251 177.215 177.584 -0.197 0.000 1.072 116 A CA -0.027 51.757 52.037 -0.422 0.000 0.761 116 A CB -0.016 18.277 19.000 -1.178 0.000 1.004 116 A HN 0.852 nan 8.150 nan 0.000 0.499 117 E N 1.000 121.137 120.200 -0.105 0.000 2.356 117 E HA 0.188 4.538 4.350 0.000 0.000 0.275 117 E C -0.971 175.603 176.600 -0.043 0.000 0.904 117 E CA -1.049 55.319 56.400 -0.054 0.000 0.757 117 E CB 1.401 31.082 29.700 -0.031 0.000 1.232 117 E HN 0.665 nan 8.360 nan 0.000 0.442 118 N N 1.471 120.147 118.700 -0.039 0.000 2.427 118 N HA -0.048 4.692 4.740 0.000 0.000 0.269 118 N C 0.769 176.258 175.510 -0.034 0.000 1.235 118 N CA 0.306 53.335 53.050 -0.034 0.000 0.934 118 N CB 0.946 39.406 38.487 -0.046 0.000 1.121 118 N HN 0.266 nan 8.380 nan 0.000 0.480 119 R N 3.699 124.185 120.500 -0.024 0.000 2.115 119 R HA 0.008 4.348 4.340 0.000 0.000 0.230 119 R C 1.992 178.278 176.300 -0.024 0.000 1.111 119 R CA 1.539 57.627 56.100 -0.021 0.000 0.976 119 R CB -1.198 29.095 30.300 -0.012 0.000 0.870 119 R HN 0.740 nan 8.270 nan 0.000 0.445 120 A N 1.506 124.310 122.820 -0.026 0.000 1.908 120 A HA -0.210 4.110 4.320 0.000 0.000 0.218 120 A C 1.690 179.252 177.584 -0.038 0.000 1.181 120 A CA 2.066 54.086 52.037 -0.029 0.000 0.627 120 A CB -0.466 18.517 19.000 -0.028 0.000 0.818 120 A HN 0.824 nan 8.150 nan 0.000 0.445 121 N N -4.303 114.367 118.700 -0.050 0.000 2.118 121 N HA 0.316 5.056 4.740 0.000 0.000 0.226 121 N C 0.780 176.247 175.510 -0.070 0.000 1.305 121 N CA 1.056 54.068 53.050 -0.063 0.000 0.890 121 N CB -0.013 38.425 38.487 -0.083 0.000 1.118 121 N HN 0.825 nan 8.380 nan 0.000 0.511 122 G N 0.217 108.981 108.800 -0.060 0.000 2.179 122 G HA2 -0.384 3.576 3.960 0.000 0.000 0.260 122 G HA3 -0.384 3.576 3.960 0.000 0.000 0.260 122 G C -0.218 174.640 174.900 -0.070 0.000 0.977 122 G CA 0.399 45.464 45.100 -0.058 0.000 0.641 122 G HN 0.714 nan 8.290 nan 0.000 0.533 123 Q N 1.014 120.758 119.800 -0.093 0.000 2.337 123 Q HA 0.472 4.812 4.340 0.000 0.000 0.270 123 Q C 0.791 176.764 176.000 -0.046 0.000 1.002 123 Q CA 0.393 56.131 55.803 -0.109 0.000 0.888 123 Q CB 0.511 29.128 28.738 -0.202 0.000 1.222 123 Q HN 0.429 nan 8.270 nan 0.000 0.400 124 S N 3.006 118.712 115.700 0.010 0.000 2.549 124 S HA 0.054 4.524 4.470 0.000 0.000 0.283 124 S C 0.393 175.037 174.600 0.074 0.000 1.320 124 S CA -0.092 58.134 58.200 0.044 0.000 1.058 124 S CB 0.507 63.746 63.200 0.065 0.000 0.882 124 S HN 0.699 nan 8.310 nan 0.000 0.498 125 K N 3.227 123.635 120.400 0.012 0.000 2.458 125 K HA 0.180 4.500 4.320 0.000 0.000 0.194 125 K C 1.302 177.965 176.600 0.104 0.000 1.024 125 K CA 0.470 56.778 56.287 0.036 0.000 1.108 125 K CB -0.102 32.382 32.500 -0.026 0.000 0.846 125 K HN 0.980 nan 8.250 nan 0.000 0.518 126 G N 1.585 110.446 108.800 0.102 0.000 2.159 126 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 126 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 126 G C -0.223 174.761 174.900 0.139 0.000 0.977 126 G CA 0.749 45.922 45.100 0.122 0.000 0.652 126 G HN 0.486 nan 8.290 nan 0.000 0.531 127 Y N -2.100 118.174 120.300 -0.043 0.000 2.581 127 Y HA 0.856 5.406 4.550 0.000 0.000 0.345 127 Y C -0.239 175.480 175.900 -0.302 0.000 1.036 127 Y CA -1.395 56.555 58.100 -0.250 0.000 1.042 127 Y CB 1.213 39.415 38.460 -0.429 0.000 1.289 127 Y HN 0.966 nan 8.280 nan 0.000 0.471 128 A N 1.529 124.162 122.820 -0.311 0.000 2.449 128 A HA 0.519 4.839 4.320 0.000 0.000 0.302 128 A C -1.433 176.076 177.584 -0.124 0.000 1.048 128 A CA -0.888 50.876 52.037 -0.455 0.000 0.708 128 A CB 1.601 20.032 19.000 -0.950 0.000 1.274 128 A HN 0.850 nan 8.150 nan 0.000 0.410 129 E N 1.782 121.969 120.200 -0.021 0.000 2.152 129 E HA 0.458 4.808 4.350 0.000 0.000 0.285 129 E C -1.002 175.520 176.600 -0.129 0.000 1.043 129 E CA -0.282 56.120 56.400 0.003 0.000 0.839 129 E CB 0.700 30.446 29.700 0.077 0.000 1.069 129 E HN 0.411 nan 8.360 nan 0.000 0.399 130 V N 5.022 124.836 119.914 -0.166 0.000 2.439 130 V HA 0.238 4.358 4.120 0.000 0.000 0.282 130 V C -0.123 175.893 176.094 -0.130 0.000 1.039 130 V CA -0.756 61.458 62.300 -0.143 0.000 0.913 130 V CB 1.591 33.332 31.823 -0.137 0.000 0.983 130 V HN 0.478 nan 8.190 nan 0.000 0.460 131 V N 5.874 125.734 119.914 -0.090 0.000 2.350 131 V HA 0.300 4.420 4.120 0.000 0.000 0.285 131 V C 0.285 176.350 176.094 -0.048 0.000 1.014 131 V CA -0.547 61.711 62.300 -0.071 0.000 0.831 131 V CB 1.740 33.532 31.823 -0.052 0.000 1.000 131 V HN 0.811 nan 8.190 nan 0.000 0.433 139 H N 1.547 120.608 119.070 -0.015 0.000 2.545 139 H HA 0.065 4.621 4.556 0.000 0.000 0.282 139 H C 1.911 177.235 175.328 -0.007 0.000 1.020 139 H CA 1.349 57.391 56.048 -0.010 0.000 1.243 139 H CB 0.001 29.759 29.762 -0.006 0.000 1.377 139 H HN 0.427 nan 8.280 nan 0.000 0.581 140 K N 0.103 120.561 120.400 0.096 0.000 2.097 140 K HA -0.049 4.271 4.320 0.000 0.000 0.205 140 K C 1.757 178.365 176.600 0.013 0.000 1.050 140 K CA 0.944 57.259 56.287 0.047 0.000 0.938 140 K CB 0.011 32.534 32.500 0.038 0.000 0.718 140 K HN 0.265 nan 8.250 nan 0.000 0.442 141 L N 0.816 122.034 121.223 -0.008 0.000 2.131 141 L HA -0.086 4.254 4.340 0.000 0.000 0.206 141 L C 2.193 179.043 176.870 -0.034 0.000 1.087 141 L CA 0.672 55.493 54.840 -0.031 0.000 0.767 141 L CB -0.279 41.750 42.059 -0.050 0.000 0.917 141 L HN 0.109 nan 8.230 nan 0.000 0.441 142 L N -0.572 120.621 121.223 -0.050 0.000 2.141 142 L HA -0.168 4.172 4.340 0.000 0.000 0.209 142 L C 2.429 179.285 176.870 -0.023 0.000 1.094 142 L CA 1.208 56.013 54.840 -0.058 0.000 0.763 142 L CB -0.293 41.685 42.059 -0.134 0.000 0.908 142 L HN 0.354 nan 8.230 nan 0.000 0.437 143 E N 0.361 120.558 120.200 -0.004 0.000 2.094 143 E HA -0.033 4.317 4.350 0.000 0.000 0.193 143 E C 2.234 178.838 176.600 0.008 0.000 0.950 143 E CA 0.197 56.603 56.400 0.010 0.000 0.842 143 E CB 0.180 29.898 29.700 0.030 0.000 0.816 143 E HN 0.331 nan 8.360 nan 0.000 0.465 144 L N 0.985 122.212 121.223 0.007 0.000 2.375 144 L HA 0.003 4.343 4.340 0.000 0.000 0.215 144 L C 2.306 179.175 176.870 -0.003 0.000 1.108 144 L CA -0.054 54.789 54.840 0.005 0.000 0.830 144 L CB 0.043 42.106 42.059 0.007 0.000 0.959 144 L HN 0.235 nan 8.230 nan 0.000 0.457 145 L N 0.086 121.304 121.223 -0.008 0.000 2.068 145 L HA 0.165 4.505 4.340 0.000 0.000 0.204 145 L C -1.370 175.497 176.870 -0.005 0.000 1.076 145 L CA 0.810 55.642 54.840 -0.013 0.000 0.753 145 L CB -1.034 41.011 42.059 -0.024 0.000 0.910 145 L HN 0.022 nan 8.230 nan 0.000 0.439 146 P HA 0.196 nan 4.420 nan 0.000 0.269 146 P C 0.513 177.816 177.300 0.006 0.000 1.217 146 P CA 1.359 64.464 63.100 0.009 0.000 0.783 146 P CB 0.111 31.817 31.700 0.011 0.000 0.898 147 G N -0.459 108.346 108.800 0.007 0.000 2.143 147 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 147 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 147 G C 0.008 174.910 174.900 0.004 0.000 0.991 147 G CA -0.056 45.047 45.100 0.005 0.000 0.689 147 G HN 0.492 nan 8.290 nan 0.000 0.522 148 K N -0.015 120.386 120.400 0.002 0.000 2.207 148 K HA 0.648 4.968 4.320 0.000 0.000 0.255 148 K C -0.072 176.528 176.600 0.001 0.000 0.941 148 K CA -0.698 55.589 56.287 -0.000 0.000 0.825 148 K CB 2.426 34.922 32.500 -0.005 0.000 1.119 148 K HN 0.105 nan 8.250 nan 0.000 0.430 149 V N 4.061 123.976 119.914 0.001 0.000 2.347 149 V HA 0.291 4.412 4.120 0.000 0.000 0.280 149 V C -0.491 175.603 176.094 0.000 0.000 1.021 149 V CA -0.964 61.337 62.300 0.002 0.000 0.847 149 V CB 1.168 32.994 31.823 0.005 0.000 0.990 149 V HN 0.482 nan 8.190 nan 0.000 0.444 150 L N 5.654 126.874 121.223 -0.006 0.000 2.298 150 L HA 0.622 4.962 4.340 0.000 0.000 0.284 150 L C 0.517 177.377 176.870 -0.017 0.000 1.013 150 L CA 0.241 55.075 54.840 -0.010 0.000 0.824 150 L CB 0.829 42.876 42.059 -0.019 0.000 1.221 150 L HN 0.669 nan 8.230 nan 0.000 0.418 151 N N 4.585 123.288 118.700 0.005 0.000 2.714 151 N HA -0.231 4.509 4.740 0.000 0.000 0.252 151 N C 0.962 176.487 175.510 0.024 0.000 1.014 151 N CA 1.301 54.369 53.050 0.030 0.000 0.735 151 N CB -0.997 37.498 38.487 0.012 0.000 0.924 151 N HN 1.189 nan 8.380 nan 0.000 0.540 152 G N -1.315 107.497 108.800 0.021 0.000 2.399 152 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 152 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 152 G C -0.107 174.798 174.900 0.008 0.000 1.096 152 G CA 0.338 45.451 45.100 0.021 0.000 0.650 152 G HN 0.480 nan 8.290 nan 0.000 0.512 153 E N 0.765 120.961 120.200 -0.007 0.000 2.248 153 E HA 0.515 4.865 4.350 0.000 0.000 0.272 153 E C -0.167 176.432 176.600 -0.002 0.000 1.008 153 E CA -0.724 55.672 56.400 -0.006 0.000 0.856 153 E CB 1.546 31.236 29.700 -0.017 0.000 1.120 153 E HN 0.260 nan 8.360 nan 0.000 0.397 154 K N 1.546 121.949 120.400 0.006 0.000 2.276 154 K HA 0.131 4.451 4.320 0.000 0.000 0.283 154 K C -0.528 176.083 176.600 0.019 0.000 1.044 154 K CA -0.470 55.822 56.287 0.009 0.000 0.944 154 K CB 0.660 33.166 32.500 0.009 0.000 1.012 154 K HN 0.301 nan 8.250 nan 0.000 0.472 155 V N 0.888 120.813 119.914 0.019 0.000 2.583 155 V HA 0.319 4.439 4.120 0.000 0.000 0.287 155 V C -0.663 175.465 176.094 0.057 0.000 1.051 155 V CA -0.666 61.654 62.300 0.034 0.000 1.010 155 V CB 1.269 33.099 31.823 0.012 0.000 0.988 155 V HN 0.670 nan 8.190 nan 0.000 0.478 156 D N 3.754 124.223 120.400 0.114 0.000 2.329 156 D HA 0.557 5.198 4.640 0.000 0.000 0.232 156 D C -0.302 176.131 176.300 0.222 0.000 1.088 156 D CA 0.008 54.096 54.000 0.147 0.000 0.835 156 D CB 1.704 42.590 40.800 0.144 0.000 1.078 156 D HN 0.582 nan 8.370 nan 0.000 0.495 157 V N 3.638 123.630 119.914 0.129 0.000 2.472 157 V HA 0.593 4.713 4.120 0.000 0.000 0.290 157 V C 0.487 176.656 176.094 0.126 0.000 1.037 157 V CA -0.586 61.780 62.300 0.111 0.000 0.908 157 V CB 1.355 33.194 31.823 0.027 0.000 0.985 157 V HN 0.384 nan 8.190 nan 0.000 0.454 158 R N 3.382 123.988 120.500 0.177 0.000 2.764 158 R HA 0.481 4.821 4.340 0.000 0.000 0.270 158 R C -3.011 173.343 176.300 0.090 0.000 1.014 158 R CA -1.933 54.247 56.100 0.133 0.000 0.904 158 R CB 2.798 33.201 30.300 0.172 0.000 1.236 158 R HN 0.389 nan 8.270 nan 0.000 0.466 159 P HA 0.097 nan 4.420 nan 0.000 0.275 159 P C -1.044 176.234 177.300 -0.035 0.000 1.228 159 P CA -0.259 62.810 63.100 -0.052 0.000 0.786 159 P CB 0.716 32.378 31.700 -0.065 0.000 0.927 160 A N 2.422 125.113 122.820 -0.215 0.000 2.475 160 A HA 0.487 4.808 4.320 0.000 0.000 0.293 160 A C 0.591 178.156 177.584 -0.031 0.000 1.252 160 A CA 0.479 52.284 52.037 -0.387 0.000 0.920 160 A CB -1.136 17.512 19.000 -0.587 0.000 1.125 160 A HN 0.623 nan 8.150 nan 0.000 0.528 161 T N -0.679 113.999 114.554 0.207 0.000 2.812 161 T HA 0.488 4.838 4.350 0.000 0.000 0.294 161 T C 0.913 175.743 174.700 0.216 0.000 1.159 161 T CA -0.818 61.379 62.100 0.161 0.000 1.008 161 T CB 1.095 70.020 68.868 0.095 0.000 1.289 161 T HN 0.476 nan 8.240 nan 0.000 0.514 162 R N -0.026 120.547 120.500 0.121 0.000 2.092 162 R HA -0.093 4.247 4.340 0.000 0.000 0.231 162 R C 2.490 178.820 176.300 0.050 0.000 1.119 162 R CA 1.690 57.841 56.100 0.085 0.000 0.970 162 R CB -0.420 29.912 30.300 0.053 0.000 0.864 162 R HN 0.837 nan 8.270 nan 0.000 0.440 163 Q N 1.181 121.007 119.800 0.043 0.000 2.061 163 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 163 Q C 1.193 177.188 176.000 -0.007 0.000 0.984 163 Q CA 2.105 57.914 55.803 0.010 0.000 0.846 163 Q CB -0.023 28.720 28.738 0.008 0.000 0.902 163 Q HN 0.245 nan 8.270 nan 0.000 0.421 164 N N 0.055 118.787 118.700 0.053 0.000 2.396 164 N HA -0.079 4.661 4.740 0.000 0.000 0.180 164 N C 1.324 176.813 175.510 -0.036 0.000 1.028 164 N CA 0.561 53.645 53.050 0.057 0.000 0.893 164 N CB -0.081 38.555 38.487 0.249 0.000 0.967 164 N HN 0.209 nan 8.380 nan 0.000 0.440 165 L N 0.133 121.294 121.223 -0.104 0.000 2.179 165 L HA 0.090 4.430 4.340 0.000 0.000 0.208 165 L C 1.750 178.490 176.870 -0.218 0.000 1.096 165 L CA 1.311 55.942 54.840 -0.349 0.000 0.779 165 L CB -0.500 41.430 42.059 -0.215 0.000 0.922 165 L HN 0.005 nan 8.230 nan 0.000 0.443 166 S N -0.912 114.715 115.700 -0.122 0.000 2.383 166 S HA -0.173 4.297 4.470 0.000 0.000 0.227 166 S C 1.826 176.341 174.600 -0.142 0.000 1.026 166 S CA 1.087 59.228 58.200 -0.099 0.000 0.981 166 S CB -0.219 62.944 63.200 -0.061 0.000 0.818 166 S HN 0.545 nan 8.310 nan 0.000 0.472 167 Q N -0.220 119.463 119.800 -0.195 0.000 2.079 167 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 167 Q C 1.683 177.461 176.000 -0.369 0.000 0.974 167 Q CA 1.211 56.847 55.803 -0.277 0.000 0.840 167 Q CB -0.255 28.276 28.738 -0.346 0.000 0.898 167 Q HN 0.482 nan 8.270 nan 0.000 0.430 168 F N 0.918 120.619 119.950 -0.415 0.000 2.234 168 F HA -0.142 4.385 4.527 0.000 0.000 0.299 168 F C 2.356 177.775 175.800 -0.635 0.000 1.087 168 F CA 1.193 58.799 58.000 -0.656 0.000 1.340 168 F CB -0.091 38.209 39.000 -1.167 0.000 1.031 168 F HN 0.076 nan 8.300 nan 0.000 0.500 169 E N 0.457 120.485 120.200 -0.287 0.000 2.107 169 E HA -0.080 4.270 4.350 0.000 0.000 0.191 169 E C 2.172 178.766 176.600 -0.010 0.000 0.982 169 E CA 1.228 57.602 56.400 -0.044 0.000 0.809 169 E CB -0.383 29.321 29.700 0.008 0.000 0.756 169 E HN 0.190 nan 8.360 nan 0.000 0.459 170 A N 0.253 123.036 122.820 -0.061 0.000 1.930 170 A HA -0.176 4.144 4.320 0.000 0.000 0.217 170 A C 2.193 179.755 177.584 -0.036 0.000 1.175 170 A CA 1.696 53.706 52.037 -0.045 0.000 0.627 170 A CB -0.622 18.337 19.000 -0.068 0.000 0.815 170 A HN 0.302 nan 8.150 nan 0.000 0.443 171 Q N -0.027 119.735 119.800 -0.064 0.000 2.119 171 Q HA 0.028 4.368 4.340 0.000 0.000 0.201 171 Q C 2.006 178.029 176.000 0.038 0.000 0.972 171 Q CA 1.899 57.681 55.803 -0.035 0.000 0.847 171 Q CB -0.611 28.079 28.738 -0.080 0.000 0.903 171 Q HN 0.539 nan 8.270 nan 0.000 0.433 172 A N 0.626 123.495 122.820 0.081 0.000 1.883 172 A HA -0.165 4.155 4.320 0.000 0.000 0.217 172 A C 1.921 179.568 177.584 0.105 0.000 1.186 172 A CA 1.602 53.732 52.037 0.155 0.000 0.624 172 A CB -0.415 18.752 19.000 0.278 0.000 0.822 172 A HN 0.362 nan 8.150 nan 0.000 0.444 173 R N -0.762 119.783 120.500 0.074 0.000 2.310 173 R HA 0.096 4.436 4.340 0.000 0.000 0.202 173 R C 1.085 177.407 176.300 0.037 0.000 0.933 173 R CA 0.276 56.409 56.100 0.054 0.000 1.054 173 R CB -0.031 30.295 30.300 0.043 0.000 0.985 173 R HN 0.404 nan 8.270 nan 0.000 0.489 174 K N 1.064 121.483 120.400 0.032 0.000 2.504 174 K HA 0.069 4.389 4.320 0.000 0.000 0.199 174 K C 0.057 176.677 176.600 0.034 0.000 1.028 174 K CA 0.175 56.475 56.287 0.022 0.000 1.164 174 K CB 0.263 32.767 32.500 0.006 0.000 0.877 174 K HN 0.019 nan 8.250 nan 0.000 0.508 175 R N 0.000 120.530 120.500 0.050 0.000 2.786 175 R HA 0.000 4.340 4.340 0.000 0.000 0.208 175 R CA 0.000 56.138 56.100 0.063 0.000 0.921 175 R CB 0.000 30.348 30.300 0.079 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535