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 3lw5_1_N DATA FIRST_RESID 86 DATA SEQUENCE GVIEEYLEKS KTNKELNDKK RLATTGANFA RAYTVEFGSC KFPENFTGCQ DATA SEQUENCE DLAKQKKVPF LSDDLDLECE GKDKYKCGSN VFWKW 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 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 86 G C 0.000 174.906 174.900 0.011 0.000 0.946 86 G CA 0.000 45.105 45.100 0.009 0.000 0.502 87 V N -2.493 117.429 119.914 0.013 0.000 3.114 87 V HA 0.876 4.996 4.120 0.000 0.000 0.308 87 V C -0.859 175.249 176.094 0.023 0.000 1.168 87 V CA -1.179 61.130 62.300 0.016 0.000 1.015 87 V CB 1.827 33.658 31.823 0.014 0.000 1.050 87 V HN 0.868 nan 8.190 nan 0.000 0.433 88 I N 2.108 122.697 120.570 0.032 0.000 2.436 88 I HA 0.586 4.756 4.170 0.000 0.000 0.289 88 I C -0.517 175.634 176.117 0.057 0.000 1.010 88 I CA -0.198 61.130 61.300 0.047 0.000 1.098 88 I CB 1.982 40.021 38.000 0.064 0.000 1.266 88 I HN 0.794 nan 8.210 nan 0.000 0.434 89 E N 7.390 127.617 120.200 0.045 0.000 2.795 89 E HA 0.263 4.613 4.350 0.000 0.000 0.226 89 E C -1.058 175.536 176.600 -0.009 0.000 1.088 89 E CA -0.248 56.165 56.400 0.021 0.000 0.812 89 E CB 0.554 30.252 29.700 -0.004 0.000 1.328 89 E HN 0.569 nan 8.360 nan 0.000 0.410 90 E N 0.777 120.982 120.200 0.008 0.000 8.269 90 E HA -0.210 4.140 4.350 0.000 0.000 0.479 90 E C -1.581 175.055 176.600 0.060 0.000 1.009 90 E CA 0.234 56.529 56.400 -0.175 0.000 1.890 90 E CB -0.616 28.906 29.700 -0.296 0.000 0.983 90 E HN 0.626 nan 8.360 nan 0.000 0.262 91 Y N 3.712 124.012 120.300 0.001 0.000 2.907 91 Y HA 0.203 4.753 4.550 -0.000 0.000 0.332 91 Y C 1.810 177.710 175.900 0.001 0.000 1.211 91 Y CA -0.102 57.998 58.100 0.001 0.000 1.387 91 Y CB 0.157 38.618 38.460 0.001 0.000 1.396 91 Y HN 0.534 nan 8.280 nan 0.000 0.519 92 L N 0.489 121.818 121.223 0.177 0.000 3.530 92 L HA -0.369 3.971 4.340 0.000 0.000 0.357 92 L C -0.271 176.643 176.870 0.073 0.000 2.051 92 L CA 2.316 57.208 54.840 0.085 0.000 2.804 92 L CB -0.537 41.548 42.059 0.045 0.000 1.640 92 L HN 0.616 nan 8.230 nan 0.000 0.757 93 E N -1.616 118.636 120.200 0.088 0.000 2.390 93 E HA 0.267 4.617 4.350 0.000 0.000 0.277 93 E C 0.143 176.810 176.600 0.111 0.000 0.939 93 E CA -0.004 56.445 56.400 0.082 0.000 0.769 93 E CB 1.680 31.409 29.700 0.048 0.000 1.251 93 E HN 0.232 nan 8.360 nan 0.000 0.450 94 K N 0.826 121.272 120.400 0.077 0.000 2.032 94 K HA -0.009 4.311 4.320 0.000 0.000 0.209 94 K C -0.026 176.609 176.600 0.059 0.000 1.048 94 K CA 1.338 57.664 56.287 0.065 0.000 0.927 94 K CB 0.050 32.553 32.500 0.006 0.000 0.712 94 K HN 0.195 nan 8.250 nan 0.000 0.441 95 S N 2.052 117.775 115.700 0.040 0.000 2.530 95 S HA 0.169 4.639 4.470 0.000 0.000 0.322 95 S C -0.975 173.643 174.600 0.030 0.000 1.085 95 S CA -1.052 57.167 58.200 0.032 0.000 1.096 95 S CB 1.581 64.794 63.200 0.021 0.000 0.988 95 S HN 0.343 nan 8.310 nan 0.000 0.466 96 K N 2.207 122.624 120.400 0.029 0.000 2.380 96 K HA 0.080 4.400 4.320 0.000 0.000 0.267 96 K C 0.069 176.680 176.600 0.018 0.000 0.990 96 K CA 0.049 56.350 56.287 0.024 0.000 0.946 96 K CB -0.154 32.358 32.500 0.020 0.000 0.937 96 K HN 0.711 nan 8.250 nan 0.000 0.491 97 T N 0.676 115.240 114.554 0.016 0.000 1.538 97 T HA -0.209 4.141 4.350 0.000 0.000 0.606 97 T C -0.158 174.549 174.700 0.011 0.000 0.993 97 T CA 0.987 63.094 62.100 0.012 0.000 3.089 97 T CB -0.234 68.640 68.868 0.011 0.000 1.791 97 T HN 0.962 nan 8.240 nan 0.000 0.388 98 N N 2.015 120.720 118.700 0.010 0.000 2.685 98 N HA 0.205 4.945 4.740 0.000 0.000 0.245 98 N C 0.940 176.455 175.510 0.008 0.000 1.596 98 N CA 0.118 53.174 53.050 0.009 0.000 1.442 98 N CB 0.212 38.705 38.487 0.009 0.000 0.812 98 N HN 0.783 nan 8.380 nan 0.000 1.010 99 K N 1.391 121.796 120.400 0.008 0.000 2.404 99 K HA 0.292 4.612 4.320 0.000 0.000 0.194 99 K C 0.235 176.839 176.600 0.007 0.000 1.023 99 K CA 0.455 56.747 56.287 0.007 0.000 1.094 99 K CB 0.446 32.951 32.500 0.007 0.000 0.841 99 K HN 0.351 nan 8.250 nan 0.000 0.523 100 E N 0.898 121.102 120.200 0.007 0.000 2.158 100 E HA -0.023 4.327 4.350 0.000 0.000 0.191 100 E C -0.137 176.466 176.600 0.005 0.000 0.982 100 E CA 0.528 56.932 56.400 0.006 0.000 0.823 100 E CB 0.068 29.771 29.700 0.006 0.000 0.766 100 E HN 0.132 nan 8.360 nan 0.000 0.468 101 L N 1.636 122.863 121.223 0.006 0.000 2.305 101 L HA 0.182 4.522 4.340 0.000 0.000 0.284 101 L C 0.708 177.582 176.870 0.007 0.000 1.013 101 L CA -0.220 54.624 54.840 0.006 0.000 0.819 101 L CB 1.564 43.626 42.059 0.006 0.000 1.227 101 L HN -0.182 nan 8.230 nan 0.000 0.417 102 N N 0.600 119.304 118.700 0.008 0.000 2.368 102 N HA -0.083 4.657 4.740 0.000 0.000 0.176 102 N C 0.866 176.382 175.510 0.011 0.000 1.021 102 N CA 0.638 53.693 53.050 0.009 0.000 0.888 102 N CB 0.246 38.739 38.487 0.009 0.000 0.995 102 N HN 0.573 nan 8.380 nan 0.000 0.437 103 D N 1.092 121.499 120.400 0.011 0.000 2.104 103 D HA -0.112 4.528 4.640 0.000 0.000 0.194 103 D C 1.101 177.411 176.300 0.016 0.000 0.994 103 D CA 0.875 54.883 54.000 0.014 0.000 0.830 103 D CB 0.172 40.981 40.800 0.015 0.000 0.959 103 D HN 0.181 nan 8.370 nan 0.000 0.452 104 K N -0.429 119.980 120.400 0.016 0.000 1.939 104 K HA -0.280 4.040 4.320 0.000 0.000 0.165 104 K C -0.012 176.601 176.600 0.021 0.000 1.508 104 K CA 1.786 58.083 56.287 0.017 0.000 0.525 104 K CB -0.864 31.644 32.500 0.014 0.000 0.615 104 K HN 0.274 nan 8.250 nan 0.000 0.888 105 K N 2.449 122.860 120.400 0.019 0.000 2.527 105 K HA 0.043 4.363 4.320 0.000 0.000 0.278 105 K C -0.113 176.502 176.600 0.026 0.000 0.981 105 K CA 0.246 56.545 56.287 0.020 0.000 1.009 105 K CB 0.251 32.760 32.500 0.015 0.000 0.895 105 K HN 0.446 nan 8.250 nan 0.000 0.493 106 R N 0.379 120.899 120.500 0.033 0.000 3.333 106 R HA -0.179 4.161 4.340 0.000 0.000 0.256 106 R C -0.289 176.038 176.300 0.044 0.000 1.010 106 R CA 0.369 56.494 56.100 0.042 0.000 0.680 106 R CB -1.385 28.934 30.300 0.031 0.000 1.102 106 R HN 0.647 nan 8.270 nan 0.000 0.440 107 L N 0.611 121.861 121.223 0.045 0.000 2.511 107 L HA 0.274 4.614 4.340 0.000 0.000 0.239 107 L C 0.385 177.281 176.870 0.043 0.000 1.400 107 L CA 0.580 55.442 54.840 0.036 0.000 1.226 107 L CB -0.023 42.055 42.059 0.032 0.000 1.475 107 L HN 0.328 nan 8.230 nan 0.000 0.428 108 A N 0.601 123.450 122.820 0.048 0.000 2.532 108 A HA 0.959 5.279 4.320 0.000 0.000 0.290 108 A C -0.188 177.423 177.584 0.046 0.000 1.143 108 A CA 0.031 52.104 52.037 0.060 0.000 0.728 108 A CB 1.188 20.247 19.000 0.098 0.000 1.317 108 A HN 0.365 nan 8.150 nan 0.000 0.414 109 T N -0.676 113.906 114.554 0.048 0.000 0.825 109 T HA 0.147 4.497 4.350 0.000 0.000 0.763 109 T C 0.718 175.433 174.700 0.025 0.000 1.009 109 T CA 0.802 62.921 62.100 0.032 0.000 3.989 109 T CB -1.578 67.302 68.868 0.020 0.000 2.297 109 T HN 2.519 nan 8.240 nan 0.000 0.404 110 T N -0.196 114.366 114.554 0.014 0.000 12.996 110 T HA -0.280 4.070 4.350 0.000 0.000 0.419 110 T C 0.823 175.506 174.700 -0.028 0.000 1.441 110 T CA 3.204 65.299 62.100 -0.007 0.000 2.368 110 T CB -1.356 67.501 68.868 -0.018 0.000 2.821 110 T HN 2.141 nan 8.240 nan 0.000 0.685 111 G N 0.727 109.486 108.800 -0.068 0.000 2.370 111 G HA2 0.713 4.673 3.960 0.000 0.000 0.317 111 G HA3 0.713 4.673 3.960 0.000 0.000 0.317 111 G C 0.355 175.163 174.900 -0.154 0.000 1.162 111 G CA 0.853 45.817 45.100 -0.227 0.000 0.922 111 G HN 1.726 nan 8.290 nan 0.000 0.454 112 A N 3.294 126.061 122.820 -0.089 0.000 5.327 112 A HA -0.204 4.116 4.320 0.000 0.000 0.280 112 A C 1.014 178.654 177.584 0.093 0.000 2.126 112 A CA 0.945 53.107 52.037 0.208 0.000 0.716 112 A CB -1.786 17.355 19.000 0.235 0.000 1.154 112 A HN 2.490 nan 8.150 nan 0.000 0.349 113 N N 0.933 119.692 118.700 0.098 0.000 2.219 113 N HA 0.244 4.984 4.740 0.000 0.000 0.263 113 N C 0.132 175.757 175.510 0.192 0.000 1.269 113 N CA 1.025 54.152 53.050 0.128 0.000 0.831 113 N CB -0.486 38.049 38.487 0.079 0.000 1.059 113 N HN 1.715 nan 8.380 nan 0.000 0.475 114 F N -1.465 118.483 119.950 -0.003 0.000 3.039 114 F HA -0.321 4.206 4.527 0.000 0.000 0.287 114 F C 1.393 177.221 175.800 0.047 0.000 0.956 114 F CA 0.157 58.157 58.000 -0.001 0.000 0.971 114 F CB -1.179 37.806 39.000 -0.026 0.000 0.943 114 F HN 0.805 nan 8.300 nan 0.000 0.766 115 A N 0.312 123.215 122.820 0.138 0.000 1.930 115 A HA -0.184 4.136 4.320 0.000 0.000 0.217 115 A C 1.932 179.478 177.584 -0.062 0.000 1.175 115 A CA 1.647 53.738 52.037 0.089 0.000 0.627 115 A CB -0.291 18.760 19.000 0.085 0.000 0.815 115 A HN 0.633 nan 8.150 nan 0.000 0.443 116 R N 0.129 120.548 120.500 -0.136 0.000 2.096 116 R HA -0.140 4.200 4.340 0.000 0.000 0.240 116 R C 2.329 178.271 176.300 -0.597 0.000 1.139 116 R CA 1.563 57.472 56.100 -0.319 0.000 0.952 116 R CB -0.684 29.431 30.300 -0.308 0.000 0.854 116 R HN 0.450 nan 8.270 nan 0.000 0.436 117 A N 0.641 122.867 122.820 -0.989 0.000 1.969 117 A HA -0.145 4.175 4.320 0.000 0.000 0.218 117 A C 0.889 178.363 177.584 -0.183 0.000 1.169 117 A CA 0.484 52.024 52.037 -0.829 0.000 0.635 117 A CB -0.499 18.135 19.000 -0.610 0.000 0.810 117 A HN 0.464 nan 8.150 nan 0.000 0.445 118 Y N 2.825 123.012 120.300 -0.188 0.000 2.616 118 Y HA 0.331 4.881 4.550 0.000 0.000 0.350 118 Y C 0.172 176.019 175.900 -0.088 0.000 1.119 118 Y CA 0.229 58.278 58.100 -0.084 0.000 1.467 118 Y CB -0.387 38.049 38.460 -0.040 0.000 1.287 118 Y HN 0.583 nan 8.280 nan 0.000 0.504 119 T N -0.141 114.490 114.554 0.129 0.000 0.542 119 T HA -0.149 4.201 4.350 0.000 0.000 0.774 119 T C -0.568 174.097 174.700 -0.059 0.000 0.992 119 T CA -0.450 61.658 62.100 0.013 0.000 4.077 119 T CB -1.177 67.666 68.868 -0.042 0.000 2.303 119 T HN 0.266 nan 8.240 nan 0.000 0.398 120 V N 0.259 120.144 119.914 -0.048 0.000 3.380 120 V HA 0.222 4.342 4.120 0.000 0.000 0.307 120 V C 1.225 177.247 176.094 -0.119 0.000 1.434 120 V CA 0.487 62.646 62.300 -0.234 0.000 1.075 120 V CB 0.108 31.733 31.823 -0.330 0.000 0.954 120 V HN 1.093 nan 8.190 nan 0.000 0.444 121 E N 2.698 122.950 120.200 0.087 0.000 2.608 121 E HA -0.048 4.302 4.350 0.000 0.000 0.259 121 E C -0.443 176.427 176.600 0.450 0.000 0.951 121 E CA 0.664 57.239 56.400 0.292 0.000 0.945 121 E CB 0.345 30.126 29.700 0.134 0.000 0.916 121 E HN 0.576 nan 8.360 nan 0.000 0.477 122 F N 1.682 121.650 119.950 0.030 0.000 2.270 122 F HA 0.581 5.108 4.527 0.000 0.000 0.188 122 F C 1.056 176.929 175.800 0.122 0.000 1.376 122 F CA -1.128 56.918 58.000 0.077 0.000 1.212 122 F CB 0.031 39.087 39.000 0.093 0.000 1.917 122 F HN 0.451 nan 8.300 nan 0.000 0.156 123 G N 0.822 109.753 108.800 0.217 0.000 2.338 123 G HA2 0.421 4.381 3.960 0.000 0.000 0.298 123 G HA3 0.421 4.381 3.960 0.000 0.000 0.298 123 G C -0.409 174.270 174.900 -0.368 0.000 1.140 123 G CA 0.303 45.572 45.100 0.281 0.000 0.860 123 G HN 0.803 nan 8.290 nan 0.000 0.470 124 S N -0.052 115.277 115.700 -0.619 0.000 3.914 124 S HA -0.202 4.268 4.470 0.000 0.000 0.674 124 S C 0.191 174.550 174.600 -0.401 0.000 1.528 124 S CA 0.658 58.322 58.200 -0.894 0.000 1.636 124 S CB -0.918 61.467 63.200 -1.359 0.000 0.356 124 S HN 2.264 nan 8.310 nan 0.000 1.280 125 C N 3.315 122.437 119.300 -0.298 0.000 3.727 125 C HA 0.411 4.871 4.460 0.000 0.000 0.391 125 C C -0.797 174.122 174.990 -0.117 0.000 2.615 125 C CA 0.246 59.160 59.018 -0.174 0.000 1.422 125 C CB -1.468 26.194 27.740 -0.131 0.000 2.171 125 C HN 0.726 nan 8.230 nan 0.000 0.500 126 K N -0.267 120.044 120.400 -0.149 0.000 2.587 126 K HA 0.340 4.660 4.320 0.000 0.000 0.276 126 K C 0.744 177.173 176.600 -0.286 0.000 0.956 126 K CA -0.407 55.814 56.287 -0.111 0.000 0.857 126 K CB 1.034 33.571 32.500 0.061 0.000 1.431 126 K HN 0.110 nan 8.250 nan 0.000 0.420 127 F N 0.275 120.147 119.950 -0.130 0.000 2.091 127 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 127 F C -1.149 174.584 175.800 -0.110 0.000 1.103 127 F CA -0.077 57.835 58.000 -0.147 0.000 1.228 127 F CB -2.055 36.891 39.000 -0.091 0.000 0.984 127 F HN 0.269 nan 8.300 nan 0.000 0.477 128 P HA -0.007 nan 4.420 nan 0.000 0.258 128 P C 0.022 177.419 177.300 0.162 0.000 1.172 128 P CA 0.879 64.025 63.100 0.076 0.000 0.762 128 P CB 0.286 31.913 31.700 -0.121 0.000 0.764 129 E N 1.334 121.674 120.200 0.233 0.000 3.545 129 E HA -0.232 4.118 4.350 0.000 0.000 0.217 129 E C 0.149 176.928 176.600 0.297 0.000 1.410 129 E CA 0.704 57.227 56.400 0.205 0.000 2.126 129 E CB -1.171 28.621 29.700 0.152 0.000 2.100 129 E HN 0.727 nan 8.360 nan 0.000 0.518 130 N N 1.680 120.515 118.700 0.225 0.000 3.027 130 N HA 0.142 4.882 4.740 0.000 0.000 0.309 130 N C -0.715 174.878 175.510 0.138 0.000 1.222 130 N CA 0.390 53.538 53.050 0.163 0.000 1.187 130 N CB -0.851 37.677 38.487 0.069 0.000 1.458 130 N HN 0.231 nan 8.380 nan 0.000 0.535 131 F N 0.472 120.448 119.950 0.043 0.000 2.429 131 F HA 0.268 4.795 4.527 0.000 0.000 0.348 131 F C 1.804 177.650 175.800 0.077 0.000 1.109 131 F CA 0.106 58.138 58.000 0.053 0.000 1.232 131 F CB 1.136 40.157 39.000 0.035 0.000 1.157 131 F HN 0.455 nan 8.300 nan 0.000 0.564 132 T N 0.809 115.465 114.554 0.169 0.000 5.333 132 T HA -0.088 4.262 4.350 0.000 0.000 0.267 132 T C 0.463 175.098 174.700 -0.107 0.000 2.218 132 T CA 0.912 63.039 62.100 0.045 0.000 3.800 132 T CB -1.771 67.125 68.868 0.046 0.000 0.308 132 T HN 1.923 nan 8.240 nan 0.000 1.059 133 G N 0.045 108.667 108.800 -0.297 0.000 2.556 133 G HA2 -0.117 3.843 3.960 0.000 0.000 0.283 133 G HA3 -0.117 3.843 3.960 0.000 0.000 0.283 133 G C 1.012 175.688 174.900 -0.373 0.000 1.177 133 G CA 0.664 45.559 45.100 -0.342 0.000 0.978 133 G HN 2.264 nan 8.290 nan 0.000 0.554 134 C N -3.075 116.108 119.300 -0.196 0.000 0.168 134 C HA 0.016 4.476 4.460 0.000 0.000 0.017 134 C C 0.313 175.242 174.990 -0.101 0.000 0.171 134 C CA -0.080 58.846 59.018 -0.155 0.000 0.499 134 C CB -1.103 26.503 27.740 -0.224 0.000 3.212 134 C HN 1.248 nan 8.230 nan 0.000 1.118 135 Q N 1.896 121.660 119.800 -0.060 0.000 2.286 135 Q HA 0.173 4.513 4.340 0.000 0.000 0.265 135 Q C 0.503 176.496 176.000 -0.011 0.000 1.080 135 Q CA 0.961 56.748 55.803 -0.027 0.000 0.906 135 Q CB 0.759 29.491 28.738 -0.009 0.000 1.227 135 Q HN 0.782 nan 8.270 nan 0.000 0.409 136 D N 2.480 122.883 120.400 0.005 0.000 2.626 136 D HA 0.142 4.782 4.640 0.000 0.000 0.260 136 D C 0.655 176.954 176.300 -0.002 0.000 1.281 136 D CA -0.058 53.952 54.000 0.017 0.000 1.098 136 D CB 0.268 41.094 40.800 0.044 0.000 0.923 136 D HN 0.252 nan 8.370 nan 0.000 0.233 137 L N -0.587 120.641 121.223 0.008 0.000 2.879 137 L HA 0.625 4.965 4.340 0.000 0.000 0.223 137 L C 0.263 177.135 176.870 0.004 0.000 1.917 137 L CA -0.512 54.324 54.840 -0.008 0.000 2.640 137 L CB -0.321 41.735 42.059 -0.006 0.000 2.523 137 L HN 0.411 nan 8.230 nan 0.000 0.644 138 A N 0.128 122.954 122.820 0.010 0.000 2.346 138 A HA 0.197 4.517 4.320 0.000 0.000 0.252 138 A C 0.811 178.412 177.584 0.028 0.000 1.089 138 A CA -0.021 52.020 52.037 0.006 0.000 0.797 138 A CB 0.179 19.182 19.000 0.004 0.000 1.047 138 A HN 0.522 nan 8.150 nan 0.000 0.494 139 K N -0.202 120.212 120.400 0.024 0.000 2.217 139 K HA -0.036 4.284 4.320 0.000 0.000 0.202 139 K C 1.249 177.884 176.600 0.058 0.000 1.051 139 K CA 1.283 57.600 56.287 0.050 0.000 0.952 139 K CB -0.563 31.966 32.500 0.048 0.000 0.736 139 K HN 0.865 nan 8.250 nan 0.000 0.453 140 Q N -0.636 119.183 119.800 0.031 0.000 2.224 140 Q HA -0.396 3.944 4.340 0.000 0.000 0.415 140 Q C 1.382 177.400 176.000 0.030 0.000 0.619 140 Q CA 2.454 58.274 55.803 0.027 0.000 0.957 140 Q CB -1.166 27.598 28.738 0.045 0.000 2.552 140 Q HN 0.146 nan 8.270 nan 0.000 0.903 141 K N 0.761 121.198 120.400 0.061 0.000 2.186 141 K HA -0.014 4.306 4.320 0.000 0.000 0.202 141 K C 0.277 177.029 176.600 0.254 0.000 1.052 141 K CA 0.815 57.134 56.287 0.054 0.000 0.965 141 K CB 0.200 32.664 32.500 -0.060 0.000 0.746 141 K HN 0.236 nan 8.250 nan 0.000 0.457 142 K N -1.837 118.771 120.400 0.347 0.000 3.196 142 K HA -0.216 4.104 4.320 0.000 0.000 0.508 142 K C 1.084 177.885 176.600 0.334 0.000 1.844 142 K CA 1.272 57.761 56.287 0.336 0.000 0.810 142 K CB -1.653 30.983 32.500 0.225 0.000 1.356 142 K HN -0.122 nan 8.250 nan 0.000 0.556 143 V N 1.791 121.796 119.914 0.152 0.000 2.226 143 V HA -0.311 3.809 4.120 0.000 0.000 0.254 143 V C -1.024 174.868 176.094 -0.338 0.000 1.065 143 V CA 2.776 65.018 62.300 -0.097 0.000 1.039 143 V CB -1.270 30.486 31.823 -0.113 0.000 0.653 143 V HN 0.599 nan 8.190 nan 0.000 0.450 144 P HA -0.033 nan 4.420 nan 0.000 0.218 144 P C 0.123 177.113 177.300 -0.517 0.000 1.149 144 P CA 1.262 63.864 63.100 -0.829 0.000 0.817 144 P CB -0.047 30.968 31.700 -1.140 0.000 0.785 145 F N -3.198 116.823 119.950 0.118 0.000 2.561 145 F HA 0.427 4.954 4.527 0.000 0.000 0.321 145 F C 1.205 177.045 175.800 0.066 0.000 1.065 145 F CA -1.966 56.091 58.000 0.095 0.000 0.934 145 F CB -0.778 38.279 39.000 0.094 0.000 1.215 145 F HN -0.309 nan 8.300 nan 0.000 0.471 146 L N 1.646 123.016 121.223 0.246 0.000 2.146 146 L HA -0.095 4.245 4.340 0.000 0.000 0.248 146 L C 0.595 177.534 176.870 0.116 0.000 1.060 146 L CA 1.736 56.678 54.840 0.169 0.000 0.913 146 L CB -0.735 41.396 42.059 0.120 0.000 0.939 146 L HN 0.887 nan 8.230 nan 0.000 0.424 147 S N 0.801 116.561 115.700 0.100 0.000 3.209 147 S HA -0.061 4.409 4.470 0.000 0.000 0.787 147 S C -0.809 173.825 174.600 0.057 0.000 0.904 147 S CA 0.604 58.850 58.200 0.077 0.000 1.341 147 S CB -0.965 62.265 63.200 0.050 0.000 1.100 147 S HN 0.781 nan 8.310 nan 0.000 0.534 148 D N 1.611 122.050 120.400 0.065 0.000 2.725 148 D HA 0.112 4.752 4.640 0.000 0.000 0.140 148 D C -0.356 175.986 176.300 0.071 0.000 0.981 148 D CA 1.256 55.293 54.000 0.063 0.000 0.884 148 D CB -0.998 39.838 40.800 0.060 0.000 0.771 148 D HN 0.682 nan 8.370 nan 0.000 0.421 149 D N -1.268 119.179 120.400 0.078 0.000 4.652 149 D HA -0.140 4.500 4.640 0.000 0.000 0.288 149 D C 0.915 177.262 176.300 0.079 0.000 2.156 149 D CA -0.041 54.022 54.000 0.104 0.000 1.281 149 D CB -0.730 40.141 40.800 0.119 0.000 0.976 149 D HN 0.175 nan 8.370 nan 0.000 1.162 150 L N 0.122 121.387 121.223 0.071 0.000 2.354 150 L HA 0.173 4.513 4.340 0.000 0.000 0.212 150 L C 1.409 178.289 176.870 0.017 0.000 1.091 150 L CA 1.297 56.158 54.840 0.036 0.000 0.828 150 L CB -1.533 40.537 42.059 0.018 0.000 0.973 150 L HN 0.558 nan 8.230 nan 0.000 0.461 151 D N 0.322 120.733 120.400 0.018 0.000 3.685 151 D HA -0.259 4.381 4.640 0.000 0.000 0.152 151 D C 0.190 176.473 176.300 -0.029 0.000 0.966 151 D CA 1.460 55.451 54.000 -0.015 0.000 1.085 151 D CB -0.724 40.038 40.800 -0.063 0.000 0.521 151 D HN 0.091 nan 8.370 nan 0.000 0.543 152 L N 0.322 121.510 121.223 -0.058 0.000 2.540 152 L HA 0.257 4.597 4.340 0.000 0.000 0.256 152 L C -0.070 176.752 176.870 -0.080 0.000 1.001 152 L CA -0.373 54.430 54.840 -0.063 0.000 0.843 152 L CB 2.175 44.189 42.059 -0.076 0.000 1.436 152 L HN 0.774 nan 8.230 nan 0.000 0.410 153 E N -1.010 119.150 120.200 -0.067 0.000 3.916 153 E HA -0.297 4.053 4.350 0.000 0.000 0.331 153 E C 0.421 176.968 176.600 -0.089 0.000 0.729 153 E CA 1.140 57.493 56.400 -0.078 0.000 1.222 153 E CB -2.348 27.291 29.700 -0.101 0.000 1.633 153 E HN 0.648 nan 8.360 nan 0.000 0.437 154 C N -0.244 118.993 119.300 -0.104 0.000 4.784 154 C HA -0.264 4.196 4.460 0.000 0.000 0.261 154 C C 1.011 175.914 174.990 -0.145 0.000 1.492 154 C CA 1.166 60.109 59.018 -0.125 0.000 1.622 154 C CB -2.168 25.526 27.740 -0.077 0.000 1.855 154 C HN 0.971 nan 8.230 nan 0.000 0.662 155 E N -2.392 117.727 120.200 -0.134 0.000 8.077 155 E HA -0.258 4.092 4.350 0.000 0.000 0.162 155 E C 0.794 177.332 176.600 -0.103 0.000 1.458 155 E CA 0.818 57.140 56.400 -0.130 0.000 2.527 155 E CB -1.210 28.409 29.700 -0.136 0.000 1.500 155 E HN 0.950 nan 8.360 nan 0.000 0.455 156 G N 1.106 109.853 108.800 -0.087 0.000 3.424 156 G HA2 0.289 4.249 3.960 0.000 0.000 0.263 156 G HA3 0.289 4.249 3.960 0.000 0.000 0.263 156 G C -0.659 174.197 174.900 -0.075 0.000 1.310 156 G CA 0.940 45.998 45.100 -0.070 0.000 1.089 156 G HN 0.374 nan 8.290 nan 0.000 0.534 157 K N -1.251 119.086 120.400 -0.105 0.000 5.402 157 K HA -0.135 4.185 4.320 0.000 0.000 0.866 157 K C -1.208 175.343 176.600 -0.082 0.000 2.559 157 K CA 0.272 56.479 56.287 -0.133 0.000 1.526 157 K CB -0.557 31.859 32.500 -0.139 0.000 2.543 157 K HN 0.143 nan 8.250 nan 0.000 0.241 158 D N 2.082 122.439 120.400 -0.072 0.000 2.233 158 D HA 0.187 4.827 4.640 0.000 0.000 0.240 158 D C -0.406 175.744 176.300 -0.250 0.000 1.074 158 D CA -0.316 53.646 54.000 -0.063 0.000 0.838 158 D CB 1.050 41.903 40.800 0.087 0.000 1.124 158 D HN 0.360 nan 8.370 nan 0.000 0.475 159 K N 2.996 123.210 120.400 -0.310 0.000 4.298 159 K HA -0.240 4.080 4.320 0.000 0.000 0.272 159 K C 0.553 177.102 176.600 -0.086 0.000 0.757 159 K CA 0.377 56.514 56.287 -0.249 0.000 0.665 159 K CB -0.878 31.572 32.500 -0.083 0.000 1.918 159 K HN 0.581 nan 8.250 nan 0.000 0.412 160 Y N -0.157 120.240 120.300 0.161 0.000 2.114 160 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 160 Y C 1.504 177.513 175.900 0.181 0.000 1.165 160 Y CA 1.092 59.368 58.100 0.293 0.000 1.148 160 Y CB -0.340 38.290 38.460 0.284 0.000 0.972 160 Y HN 0.278 nan 8.280 nan 0.000 0.504 161 K N 1.578 122.196 120.400 0.363 0.000 2.559 161 K HA -0.022 4.298 4.320 0.000 0.000 0.279 161 K C 0.285 177.007 176.600 0.204 0.000 0.967 161 K CA 0.077 56.520 56.287 0.260 0.000 1.000 161 K CB 0.246 32.867 32.500 0.202 0.000 0.890 161 K HN 0.455 nan 8.250 nan 0.000 0.501 162 C N 3.133 122.547 119.300 0.190 0.000 2.700 162 C HA 0.687 5.147 4.460 0.000 0.000 0.397 162 C C 1.167 176.280 174.990 0.206 0.000 1.301 162 C CA 0.315 59.481 59.018 0.247 0.000 2.219 162 C CB -0.927 26.967 27.740 0.258 0.000 2.699 162 C HN 1.146 nan 8.230 nan 0.000 0.669 163 G N 2.638 111.574 108.800 0.227 0.000 2.496 163 G HA2 -0.119 3.841 3.960 0.000 0.000 0.243 163 G HA3 -0.119 3.841 3.960 0.000 0.000 0.243 163 G C -0.078 175.002 174.900 0.300 0.000 1.176 163 G CA 0.029 45.245 45.100 0.193 0.000 0.940 163 G HN 1.579 nan 8.290 nan 0.000 0.573 164 S N 2.167 117.991 115.700 0.206 0.000 2.481 164 S HA 0.425 4.895 4.470 0.000 0.000 0.282 164 S C 0.550 175.248 174.600 0.163 0.000 1.243 164 S CA 0.426 58.742 58.200 0.193 0.000 1.078 164 S CB 0.003 63.288 63.200 0.141 0.000 0.916 164 S HN 0.933 nan 8.310 nan 0.000 0.495 165 N N 1.188 119.938 118.700 0.085 0.000 2.509 165 N HA 0.239 4.979 4.740 0.000 0.000 0.287 165 N C -0.418 175.221 175.510 0.216 0.000 1.121 165 N CA -0.915 52.172 53.050 0.062 0.000 0.977 165 N CB 0.544 38.970 38.487 -0.101 0.000 1.167 165 N HN 0.181 nan 8.380 nan 0.000 0.476 166 V N 2.178 122.224 119.914 0.220 0.000 2.159 166 V HA 0.056 4.176 4.120 0.000 0.000 0.296 166 V C -0.013 176.264 176.094 0.306 0.000 1.762 166 V CA 0.037 62.486 62.300 0.247 0.000 1.708 166 V CB -2.478 29.455 31.823 0.183 0.000 1.484 166 V HN 0.759 nan 8.190 nan 0.000 0.512 167 F N -0.055 119.948 119.950 0.089 0.000 3.079 167 F HA -0.262 4.265 4.527 -0.000 0.000 0.274 167 F C 0.872 176.741 175.800 0.115 0.000 0.940 167 F CA 0.553 58.593 58.000 0.066 0.000 0.932 167 F CB -0.907 38.095 39.000 0.004 0.000 0.891 167 F HN 0.550 nan 8.300 nan 0.000 0.722 168 W N 3.176 124.543 121.300 0.113 0.000 1.435 168 W HA 0.220 4.880 4.660 -0.000 0.000 0.471 168 W C 0.446 177.082 176.519 0.195 0.000 0.590 168 W CA -0.161 57.267 57.345 0.139 0.000 2.419 168 W CB -0.202 29.310 29.460 0.087 0.000 1.251 168 W HN -0.107 nan 8.180 nan 0.000 0.338 169 K N 1.971 122.648 120.400 0.462 0.000 2.316 169 K HA 0.374 4.694 4.320 0.000 0.000 0.251 169 K C -0.432 176.160 176.600 -0.014 0.000 0.934 169 K CA -0.773 55.866 56.287 0.587 0.000 0.802 169 K CB 1.936 34.832 32.500 0.660 0.000 1.171 169 K HN 0.050 nan 8.250 nan 0.000 0.426 170 W N 0.000 121.246 121.300 -0.090 0.000 2.388 170 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 170 W CA 0.000 57.129 57.345 -0.360 0.000 1.226 170 W CB 0.000 29.444 29.460 -0.027 0.000 1.126 170 W HN 0.000 nan 8.180 nan 0.000 0.535