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 2bw3_1_B DATA FIRST_RESID 76 DATA SEQUENCE SHXQSRELKT VSADCKKEAI EKCAQWVVRD CRPFSAVSGS GFIDXIKFFI DATA SEQUENCE KVGAEYGDHV NVEELLPSPI TLSRKVTSDA KEKA 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 76 S HA 0.000 nan 4.470 nan 0.000 0.327 76 S C 0.000 174.609 174.600 0.016 0.000 1.055 76 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 76 S CB 0.000 63.155 63.200 -0.074 0.000 0.593 80 S N 0.137 115.842 115.700 0.007 0.000 2.356 80 S HA -0.023 4.447 4.470 0.001 0.000 0.223 80 S C 0.407 175.009 174.600 0.004 0.000 1.032 80 S CA 1.212 59.414 58.200 0.003 0.000 1.005 80 S CB -0.000 63.200 63.200 0.001 0.000 0.867 80 S HN 0.148 nan 8.310 nan 0.000 0.449 81 R N 2.252 122.756 120.500 0.005 0.000 2.230 81 R HA 0.275 4.616 4.340 0.001 0.000 0.337 81 R C -0.546 175.759 176.300 0.007 0.000 1.063 81 R CA -0.059 56.044 56.100 0.005 0.000 0.935 81 R CB 0.678 30.979 30.300 0.003 0.000 1.121 81 R HN 0.440 nan 8.270 nan 0.000 0.486 82 E N 2.585 122.790 120.200 0.008 0.000 2.404 82 E HA 0.039 4.389 4.350 0.001 0.000 0.261 82 E C 0.078 176.683 176.600 0.009 0.000 1.074 82 E CA -0.092 56.315 56.400 0.010 0.000 0.917 82 E CB 0.904 30.611 29.700 0.010 0.000 0.965 82 E HN 0.274 nan 8.360 nan 0.000 0.433 83 L N 2.343 123.572 121.223 0.011 0.000 2.452 83 L HA 0.099 4.440 4.340 0.001 0.000 0.267 83 L C 0.737 177.611 176.870 0.007 0.000 1.188 83 L CA -0.011 54.834 54.840 0.008 0.000 0.821 83 L CB 0.194 42.259 42.059 0.010 0.000 1.102 83 L HN 0.294 nan 8.230 nan 0.000 0.470 84 K N 1.131 121.533 120.400 0.003 0.000 2.401 84 K HA 0.142 4.463 4.320 0.001 0.000 0.278 84 K C -0.385 176.218 176.600 0.005 0.000 1.018 84 K CA -0.037 56.252 56.287 0.003 0.000 0.981 84 K CB 0.458 32.957 32.500 -0.002 0.000 0.933 84 K HN 0.518 nan 8.250 nan 0.000 0.477 85 T N 2.263 116.821 114.554 0.006 0.000 2.799 85 T HA 0.228 4.578 4.350 0.001 0.000 0.286 85 T C 0.216 174.920 174.700 0.007 0.000 0.973 85 T CA -0.834 61.271 62.100 0.009 0.000 1.035 85 T CB 1.068 69.942 68.868 0.010 0.000 0.932 85 T HN 0.425 nan 8.240 nan 0.000 0.469 86 V N 1.845 121.764 119.914 0.008 0.000 3.336 86 V HA 0.695 4.815 4.120 0.001 0.000 0.304 86 V C 0.760 176.858 176.094 0.007 0.000 1.073 86 V CA -0.951 61.352 62.300 0.006 0.000 1.074 86 V CB 0.813 32.640 31.823 0.007 0.000 1.161 86 V HN 0.967 nan 8.190 nan 0.000 0.460 87 S N 1.346 117.049 115.700 0.006 0.000 2.596 87 S HA 0.481 4.951 4.470 0.001 0.000 0.260 87 S C 1.317 175.922 174.600 0.009 0.000 1.336 87 S CA 0.021 58.224 58.200 0.006 0.000 0.993 87 S CB 0.820 64.023 63.200 0.005 0.000 0.923 87 S HN 1.796 nan 8.310 nan 0.000 0.567 88 A N 0.945 123.770 122.820 0.009 0.000 1.902 88 A HA -0.080 4.241 4.320 0.001 0.000 0.217 88 A C 1.813 179.403 177.584 0.011 0.000 1.181 88 A CA 1.713 53.756 52.037 0.010 0.000 0.623 88 A CB -1.232 17.773 19.000 0.009 0.000 0.818 88 A HN 0.876 nan 8.150 nan 0.000 0.443 89 D N -0.766 119.640 120.400 0.010 0.000 2.149 89 D HA -0.148 4.492 4.640 0.001 0.000 0.198 89 D C 1.949 178.256 176.300 0.012 0.000 0.990 89 D CA 1.304 55.311 54.000 0.011 0.000 0.839 89 D CB -0.697 40.108 40.800 0.009 0.000 0.948 89 D HN 0.461 nan 8.370 nan 0.000 0.460 90 C N 0.812 120.118 119.300 0.011 0.000 2.453 90 C HA -0.062 4.398 4.460 0.001 0.000 0.277 90 C C 2.476 177.477 174.990 0.018 0.000 1.262 90 C CA 0.712 59.737 59.018 0.012 0.000 1.718 90 C CB -0.764 26.981 27.740 0.008 0.000 2.031 90 C HN 0.222 nan 8.230 nan 0.000 0.480 91 K N 0.465 120.876 120.400 0.020 0.000 2.063 91 K HA -0.203 4.117 4.320 0.001 0.000 0.208 91 K C 2.306 178.923 176.600 0.029 0.000 1.048 91 K CA 1.724 58.026 56.287 0.026 0.000 0.928 91 K CB -0.265 32.249 32.500 0.023 0.000 0.713 91 K HN 0.551 nan 8.250 nan 0.000 0.442 92 K N 1.142 121.556 120.400 0.023 0.000 2.057 92 K HA -0.226 4.094 4.320 0.001 0.000 0.207 92 K C 1.963 178.580 176.600 0.030 0.000 1.049 92 K CA 1.788 58.089 56.287 0.024 0.000 0.931 92 K CB -0.007 32.504 32.500 0.019 0.000 0.714 92 K HN 0.133 nan 8.250 nan 0.000 0.440 93 E N -0.281 119.935 120.200 0.027 0.000 2.106 93 E HA -0.161 4.189 4.350 0.001 0.000 0.192 93 E C 1.734 178.359 176.600 0.041 0.000 0.984 93 E CA 0.877 57.295 56.400 0.030 0.000 0.806 93 E CB -0.080 29.633 29.700 0.021 0.000 0.750 93 E HN 0.451 nan 8.360 nan 0.000 0.458 94 A N 0.886 123.732 122.820 0.044 0.000 1.933 94 A HA -0.160 4.160 4.320 0.001 0.000 0.218 94 A C 2.100 179.735 177.584 0.084 0.000 1.175 94 A CA 1.144 53.218 52.037 0.062 0.000 0.628 94 A CB -0.522 18.514 19.000 0.060 0.000 0.814 94 A HN 0.308 nan 8.150 nan 0.000 0.444 95 I N -0.443 120.169 120.570 0.071 0.000 2.179 95 I HA -0.263 3.908 4.170 0.001 0.000 0.242 95 I C 2.511 178.678 176.117 0.083 0.000 1.088 95 I CA 1.641 62.986 61.300 0.075 0.000 1.357 95 I CB -0.431 37.598 38.000 0.049 0.000 1.051 95 I HN 0.426 nan 8.210 nan 0.000 0.409 96 E N 0.748 120.988 120.200 0.067 0.000 2.051 96 E HA -0.219 4.132 4.350 0.001 0.000 0.192 96 E C 2.183 178.838 176.600 0.091 0.000 0.991 96 E CA 1.019 57.459 56.400 0.068 0.000 0.799 96 E CB -0.027 29.703 29.700 0.050 0.000 0.748 96 E HN 0.331 nan 8.360 nan 0.000 0.449 97 K N 0.436 120.890 120.400 0.091 0.000 2.057 97 K HA -0.111 4.209 4.320 0.001 0.000 0.207 97 K C 2.301 179.013 176.600 0.186 0.000 1.049 97 K CA 1.002 57.354 56.287 0.107 0.000 0.931 97 K CB -0.664 31.876 32.500 0.067 0.000 0.714 97 K HN 0.252 nan 8.250 nan 0.000 0.440 98 C N 0.770 120.200 119.300 0.216 0.000 2.440 98 C HA -0.012 4.449 4.460 0.001 0.000 0.278 98 C C 2.929 178.108 174.990 0.315 0.000 1.295 98 C CA 0.648 59.879 59.018 0.355 0.000 1.738 98 C CB -0.945 26.990 27.740 0.325 0.000 1.987 98 C HN 0.513 nan 8.230 nan 0.000 0.492 99 A N 0.294 123.234 122.820 0.200 0.000 1.902 99 A HA -0.245 4.075 4.320 0.001 0.000 0.217 99 A C 2.071 179.737 177.584 0.138 0.000 1.181 99 A CA 1.632 53.764 52.037 0.158 0.000 0.623 99 A CB -0.618 18.451 19.000 0.114 0.000 0.818 99 A HN 0.744 nan 8.150 nan 0.000 0.443 100 Q N -2.041 117.847 119.800 0.147 0.000 2.167 100 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 100 Q C 1.852 177.958 176.000 0.178 0.000 0.970 100 Q CA 1.469 57.349 55.803 0.128 0.000 0.855 100 Q CB -0.262 28.542 28.738 0.110 0.000 0.911 100 Q HN 0.907 nan 8.270 nan 0.000 0.438 101 W N 1.382 122.697 121.300 0.026 0.000 2.354 101 W HA -0.212 4.448 4.660 0.001 0.000 0.315 101 W C 1.981 178.495 176.519 -0.007 0.000 1.206 101 W CA 1.891 59.246 57.345 0.016 0.000 1.290 101 W CB -0.811 28.669 29.460 0.033 0.000 1.152 101 W HN 0.024 nan 8.180 nan 0.000 0.489 102 V N -0.470 119.271 119.914 -0.289 0.000 2.515 102 V HA -0.218 3.903 4.120 0.001 0.000 0.250 102 V C 1.889 177.806 176.094 -0.295 0.000 1.058 102 V CA 2.170 64.150 62.300 -0.535 0.000 1.064 102 V CB -1.509 30.026 31.823 -0.479 0.000 0.675 102 V HN 0.097 nan 8.190 nan 0.000 0.461 103 V N 0.911 120.754 119.914 -0.119 0.000 2.283 103 V HA -0.152 3.969 4.120 0.001 0.000 0.243 103 V C 2.971 179.030 176.094 -0.059 0.000 1.039 103 V CA 2.562 64.820 62.300 -0.070 0.000 1.016 103 V CB -0.802 31.022 31.823 0.001 0.000 0.650 103 V HN 0.471 nan 8.190 nan 0.000 0.449 104 R N 0.203 120.694 120.500 -0.015 0.000 2.115 104 R HA -0.110 4.231 4.340 0.001 0.000 0.230 104 R C 1.420 177.717 176.300 -0.005 0.000 1.111 104 R CA 1.567 57.673 56.100 0.009 0.000 0.976 104 R CB -0.209 30.125 30.300 0.057 0.000 0.870 104 R HN 0.492 nan 8.270 nan 0.000 0.445 105 D N -1.217 119.162 120.400 -0.035 0.000 2.398 105 D HA 0.128 4.769 4.640 0.001 0.000 0.210 105 D C -0.267 175.954 176.300 -0.133 0.000 1.094 105 D CA 0.034 54.009 54.000 -0.041 0.000 0.839 105 D CB 0.305 41.134 40.800 0.048 0.000 0.963 105 D HN 0.081 nan 8.370 nan 0.000 0.506 106 C N 2.438 121.624 119.300 -0.189 0.000 4.067 106 C HA -0.164 4.297 4.460 0.001 0.000 0.305 106 C C 0.147 174.959 174.990 -0.297 0.000 1.305 106 C CA -0.055 58.829 59.018 -0.222 0.000 2.111 106 C CB -1.976 25.677 27.740 -0.144 0.000 1.339 106 C HN 0.194 nan 8.230 nan 0.000 0.668 107 R N 1.548 121.773 120.500 -0.460 0.000 2.604 107 R HA 0.654 4.995 4.340 0.001 0.000 0.287 107 R C -1.968 173.979 176.300 -0.589 0.000 0.970 107 R CA -1.857 53.914 56.100 -0.548 0.000 0.946 107 R CB 0.695 30.435 30.300 -0.934 0.000 1.127 107 R HN 0.312 nan 8.270 nan 0.000 0.473 108 P HA 0.107 nan 4.420 nan 0.000 0.272 108 P C 0.436 177.453 177.300 -0.471 0.000 1.223 108 P CA -0.157 62.661 63.100 -0.471 0.000 0.784 108 P CB 0.414 31.956 31.700 -0.263 0.000 0.923 109 F N 0.503 120.343 119.950 -0.184 0.000 2.216 109 F HA -0.195 4.332 4.527 0.000 0.000 0.300 109 F C 2.612 178.327 175.800 -0.142 0.000 1.085 109 F CA 1.565 59.470 58.000 -0.159 0.000 1.326 109 F CB -0.780 38.162 39.000 -0.097 0.000 1.027 109 F HN 0.291 nan 8.300 nan 0.000 0.497 110 S N 0.300 116.020 115.700 0.032 0.000 2.537 110 S HA -0.079 4.391 4.470 0.001 0.000 0.240 110 S C 2.000 176.561 174.600 -0.065 0.000 0.981 110 S CA 0.528 58.727 58.200 -0.002 0.000 0.948 110 S CB -0.642 62.557 63.200 -0.001 0.000 0.759 110 S HN 0.301 nan 8.310 nan 0.000 0.531 111 A N 1.856 124.579 122.820 -0.161 0.000 2.019 111 A HA 0.055 4.376 4.320 0.001 0.000 0.219 111 A C 2.308 179.689 177.584 -0.337 0.000 1.164 111 A CA 1.402 53.314 52.037 -0.208 0.000 0.644 111 A CB -0.968 17.834 19.000 -0.329 0.000 0.805 111 A HN 1.043 nan 8.150 nan 0.000 0.449 112 V N -1.769 117.992 119.914 -0.255 0.000 3.380 112 V HA -0.016 4.104 4.120 0.001 0.000 0.268 112 V C 1.697 177.816 176.094 0.041 0.000 1.168 112 V CA 1.742 63.882 62.300 -0.268 0.000 1.156 112 V CB -0.762 31.093 31.823 0.053 0.000 0.785 112 V HN 0.608 nan 8.190 nan 0.000 0.487 113 S N 0.022 115.748 115.700 0.045 0.000 2.540 113 S HA 0.380 4.850 4.470 0.001 0.000 0.218 113 S C 1.227 175.909 174.600 0.137 0.000 0.977 113 S CA 0.247 58.514 58.200 0.112 0.000 0.918 113 S CB -0.164 63.079 63.200 0.071 0.000 0.806 113 S HN 0.845 nan 8.310 nan 0.000 0.496 114 G N 1.886 110.776 108.800 0.150 0.000 2.380 114 G HA2 0.342 4.302 3.960 0.001 0.000 0.242 114 G HA3 0.342 4.302 3.960 0.001 0.000 0.242 114 G C 0.865 175.896 174.900 0.218 0.000 1.298 114 G CA 0.044 45.248 45.100 0.173 0.000 0.878 114 G HN 0.400 nan 8.290 nan 0.000 0.542 115 S N 2.004 117.788 115.700 0.140 0.000 2.382 115 S HA -0.104 4.367 4.470 0.001 0.000 0.228 115 S C 2.434 177.101 174.600 0.112 0.000 1.027 115 S CA 1.191 59.457 58.200 0.110 0.000 0.991 115 S CB -0.449 62.792 63.200 0.068 0.000 0.823 115 S HN 0.810 nan 8.310 nan 0.000 0.469 116 G N 0.696 109.572 108.800 0.125 0.000 2.408 116 G HA2 -0.094 3.866 3.960 0.001 0.000 0.217 116 G HA3 -0.094 3.866 3.960 0.001 0.000 0.217 116 G C 1.156 176.147 174.900 0.152 0.000 1.150 116 G CA 0.616 45.781 45.100 0.108 0.000 0.776 116 G HN 0.486 nan 8.290 nan 0.000 0.542 117 F N 1.459 121.452 119.950 0.072 0.000 2.102 117 F HA 0.007 4.535 4.527 0.001 0.000 0.298 117 F C 2.451 178.297 175.800 0.077 0.000 1.105 117 F CA 1.197 59.250 58.000 0.089 0.000 1.239 117 F CB -0.210 38.868 39.000 0.130 0.000 0.991 117 F HN 0.093 nan 8.300 nan 0.000 0.474 118 I N -0.072 120.561 120.570 0.104 0.000 2.208 118 I HA -0.261 3.909 4.170 0.001 0.000 0.245 118 I C 1.096 177.170 176.117 -0.070 0.000 1.097 118 I CA 0.892 62.183 61.300 -0.016 0.000 1.363 118 I CB -0.707 37.355 38.000 0.104 0.000 1.051 118 I HN 0.063 nan 8.210 nan 0.000 0.413 122 K N 0.877 121.248 120.400 -0.048 0.000 2.097 122 K HA -0.116 4.204 4.320 0.001 0.000 0.206 122 K C 1.987 178.574 176.600 -0.022 0.000 1.049 122 K CA 1.949 58.221 56.287 -0.024 0.000 0.933 122 K CB -0.108 32.385 32.500 -0.012 0.000 0.717 122 K HN 0.254 nan 8.250 nan 0.000 0.442 123 F N 0.795 120.633 119.950 -0.186 0.000 2.102 123 F HA -0.137 4.391 4.527 0.001 0.000 0.298 123 F C 1.654 177.284 175.800 -0.283 0.000 1.105 123 F CA 1.345 59.179 58.000 -0.276 0.000 1.239 123 F CB -0.332 38.406 39.000 -0.437 0.000 0.991 123 F HN -0.116 nan 8.300 nan 0.000 0.474 124 F N 0.296 120.120 119.950 -0.209 0.000 2.234 124 F HA -0.142 4.386 4.527 0.000 0.000 0.299 124 F C 2.291 177.931 175.800 -0.266 0.000 1.087 124 F CA 1.006 58.820 58.000 -0.310 0.000 1.340 124 F CB -0.442 38.478 39.000 -0.133 0.000 1.031 124 F HN -0.026 nan 8.300 nan 0.000 0.500 125 I N 0.181 120.723 120.570 -0.047 0.000 2.252 125 I HA -0.309 3.862 4.170 0.001 0.000 0.245 125 I C 2.533 178.586 176.117 -0.106 0.000 1.102 125 I CA 1.347 62.612 61.300 -0.058 0.000 1.385 125 I CB -0.394 37.581 38.000 -0.043 0.000 1.064 125 I HN 0.071 nan 8.210 nan 0.000 0.414 126 K N 1.013 121.308 120.400 -0.175 0.000 2.057 126 K HA -0.154 4.166 4.320 0.001 0.000 0.207 126 K C 2.080 178.558 176.600 -0.203 0.000 1.049 126 K CA 1.355 57.533 56.287 -0.181 0.000 0.931 126 K CB 0.023 32.410 32.500 -0.189 0.000 0.714 126 K HN 0.093 nan 8.250 nan 0.000 0.440 127 V N 1.080 120.791 119.914 -0.340 0.000 2.287 127 V HA -0.213 3.907 4.120 0.001 0.000 0.248 127 V C 2.479 178.589 176.094 0.027 0.000 1.053 127 V CA 2.226 64.427 62.300 -0.166 0.000 1.027 127 V CB -0.995 30.664 31.823 -0.274 0.000 0.646 127 V HN 0.655 nan 8.190 nan 0.000 0.447 128 G N -0.573 108.213 108.800 -0.025 0.000 2.418 128 G HA2 -0.217 3.744 3.960 0.001 0.000 0.217 128 G HA3 -0.217 3.744 3.960 0.001 0.000 0.217 128 G C 1.759 176.648 174.900 -0.019 0.000 1.158 128 G CA 1.022 46.117 45.100 -0.008 0.000 0.771 128 G HN 0.627 nan 8.290 nan 0.000 0.545 129 A N 0.591 123.383 122.820 -0.046 0.000 1.978 129 A HA -0.023 4.297 4.320 0.001 0.000 0.220 129 A C 2.182 179.721 177.584 -0.075 0.000 1.170 129 A CA 1.958 53.962 52.037 -0.056 0.000 0.636 129 A CB -0.266 18.696 19.000 -0.063 0.000 0.810 129 A HN 0.491 nan 8.150 nan 0.000 0.448 130 E N -1.885 118.258 120.200 -0.095 0.000 2.042 130 E HA -0.068 4.282 4.350 0.001 0.000 0.189 130 E C 1.429 177.854 176.600 -0.292 0.000 0.974 130 E CA 1.125 57.388 56.400 -0.228 0.000 0.806 130 E CB -0.140 29.347 29.700 -0.354 0.000 0.769 130 E HN 0.807 nan 8.360 nan 0.000 0.451 131 Y N -0.031 120.238 120.300 -0.052 0.000 2.478 131 Y HA 0.251 4.801 4.550 0.001 0.000 0.261 131 Y C 1.074 176.955 175.900 -0.032 0.000 1.127 131 Y CA 0.355 58.436 58.100 -0.032 0.000 1.288 131 Y CB 1.065 39.510 38.460 -0.025 0.000 1.084 131 Y HN 0.086 nan 8.280 nan 0.000 0.530 132 G N 0.493 109.339 108.800 0.076 0.000 2.685 132 G HA2 -0.302 3.659 3.960 0.001 0.000 0.387 132 G HA3 -0.302 3.659 3.960 0.001 0.000 0.387 132 G C 0.130 174.996 174.900 -0.056 0.000 1.324 132 G CA -0.091 45.010 45.100 0.001 0.000 0.878 132 G HN 0.202 nan 8.290 nan 0.000 0.527 133 D N -0.566 119.713 120.400 -0.201 0.000 2.104 133 D HA -0.121 4.519 4.640 0.001 0.000 0.194 133 D C 1.417 177.494 176.300 -0.372 0.000 0.994 133 D CA 1.601 55.386 54.000 -0.358 0.000 0.830 133 D CB -0.251 40.200 40.800 -0.582 0.000 0.959 133 D HN 0.505 nan 8.370 nan 0.000 0.452 134 H N 0.232 119.310 119.070 0.013 0.000 2.983 134 H HA 0.212 4.768 4.556 0.001 0.000 0.222 134 H C -0.151 175.174 175.328 -0.004 0.000 1.828 134 H CA -0.296 55.754 56.048 0.003 0.000 1.309 134 H CB -0.760 29.006 29.762 0.007 0.000 1.644 134 H HN -0.057 nan 8.280 nan 0.000 0.561 135 V N 1.983 121.913 119.914 0.027 0.000 2.567 135 V HA -0.020 4.100 4.120 0.001 0.000 0.289 135 V C 1.045 177.123 176.094 -0.026 0.000 1.049 135 V CA -0.831 61.453 62.300 -0.027 0.000 0.969 135 V CB 1.684 33.463 31.823 -0.072 0.000 0.995 135 V HN 0.497 nan 8.190 nan 0.000 0.471 136 N N 3.591 122.265 118.700 -0.043 0.000 2.448 136 N HA 0.095 4.835 4.740 0.001 0.000 0.250 136 N C 0.657 176.142 175.510 -0.040 0.000 1.136 136 N CA 0.149 53.180 53.050 -0.031 0.000 0.953 136 N CB 1.220 39.691 38.487 -0.028 0.000 1.251 136 N HN 0.424 nan 8.380 nan 0.000 0.502 137 V N 3.514 123.401 119.914 -0.046 0.000 2.358 137 V HA -0.192 3.928 4.120 0.001 0.000 0.246 137 V C 1.648 177.716 176.094 -0.043 0.000 1.047 137 V CA 1.554 63.816 62.300 -0.063 0.000 1.035 137 V CB -0.368 31.386 31.823 -0.116 0.000 0.658 137 V HN 0.555 nan 8.190 nan 0.000 0.452 138 E N 0.558 120.737 120.200 -0.034 0.000 2.118 138 E HA -0.262 4.089 4.350 0.001 0.000 0.195 138 E C 2.080 178.676 176.600 -0.007 0.000 0.992 138 E CA 1.566 57.954 56.400 -0.020 0.000 0.804 138 E CB -0.273 29.418 29.700 -0.015 0.000 0.741 138 E HN 0.842 nan 8.360 nan 0.000 0.458 139 E N 0.756 120.950 120.200 -0.008 0.000 2.072 139 E HA -0.158 4.192 4.350 0.001 0.000 0.190 139 E C 1.961 178.566 176.600 0.009 0.000 0.982 139 E CA 0.810 57.209 56.400 -0.003 0.000 0.803 139 E CB -0.508 29.186 29.700 -0.010 0.000 0.755 139 E HN 0.271 nan 8.360 nan 0.000 0.453 140 L N 0.505 121.736 121.223 0.013 0.000 2.042 140 L HA 0.082 4.422 4.340 0.001 0.000 0.210 140 L C 0.628 177.555 176.870 0.094 0.000 1.076 140 L CA 1.373 56.245 54.840 0.054 0.000 0.749 140 L CB -0.319 41.785 42.059 0.077 0.000 0.893 140 L HN 0.199 nan 8.230 nan 0.000 0.432 141 L N 1.697 122.965 121.223 0.075 0.000 2.397 141 L HA 0.289 4.630 4.340 0.001 0.000 0.271 141 L C -1.801 175.101 176.870 0.053 0.000 1.148 141 L CA -1.851 53.040 54.840 0.084 0.000 0.825 141 L CB 0.000 42.083 42.059 0.040 0.000 1.117 141 L HN 0.139 nan 8.230 nan 0.000 0.456 142 P HA 0.165 nan 4.420 nan 0.000 0.276 142 P C -0.772 176.546 177.300 0.030 0.000 1.244 142 P CA -0.567 62.553 63.100 0.033 0.000 0.801 142 P CB 1.303 33.020 31.700 0.028 0.000 1.006 143 S N 0.685 116.398 115.700 0.022 0.000 2.645 143 S HA 0.272 4.743 4.470 0.001 0.000 0.266 143 S C -1.735 172.880 174.600 0.023 0.000 1.258 143 S CA -0.965 57.247 58.200 0.021 0.000 0.990 143 S CB 0.031 63.240 63.200 0.016 0.000 0.967 143 S HN 0.224 nan 8.310 nan 0.000 0.556 144 P HA -0.065 nan 4.420 nan 0.000 0.215 144 P C 1.538 178.850 177.300 0.020 0.000 1.153 144 P CA 0.785 63.901 63.100 0.026 0.000 0.853 144 P CB -0.021 31.694 31.700 0.026 0.000 0.788 145 I N -1.227 119.352 120.570 0.016 0.000 2.286 145 I HA -0.232 3.938 4.170 0.001 0.000 0.248 145 I C 1.590 177.714 176.117 0.011 0.000 1.115 145 I CA 1.659 62.966 61.300 0.012 0.000 1.392 145 I CB -0.365 37.641 38.000 0.010 0.000 1.065 145 I HN -0.029 nan 8.210 nan 0.000 0.418 146 T N 1.270 115.831 114.554 0.012 0.000 2.788 146 T HA -0.173 4.177 4.350 0.001 0.000 0.268 146 T C 1.705 176.411 174.700 0.009 0.000 1.044 146 T CA 1.458 63.564 62.100 0.009 0.000 1.139 146 T CB -0.258 68.616 68.868 0.010 0.000 0.867 146 T HN 0.249 nan 8.240 nan 0.000 0.454 147 L N 0.959 122.191 121.223 0.014 0.000 2.056 147 L HA 0.074 4.414 4.340 0.001 0.000 0.207 147 L C 2.616 179.493 176.870 0.011 0.000 1.078 147 L CA 1.604 56.453 54.840 0.014 0.000 0.749 147 L CB -1.078 40.995 42.059 0.024 0.000 0.901 147 L HN 0.145 nan 8.230 nan 0.000 0.433 148 S N -0.616 115.091 115.700 0.013 0.000 2.359 148 S HA -0.234 4.236 4.470 0.001 0.000 0.224 148 S C 2.179 176.783 174.600 0.006 0.000 1.035 148 S CA 1.544 59.750 58.200 0.011 0.000 1.018 148 S CB -0.204 63.003 63.200 0.011 0.000 0.876 148 S HN 0.506 nan 8.310 nan 0.000 0.448 149 R N 0.485 120.988 120.500 0.005 0.000 2.096 149 R HA -0.088 4.252 4.340 0.001 0.000 0.235 149 R C 2.432 178.732 176.300 -0.000 0.000 1.127 149 R CA 1.610 57.712 56.100 0.003 0.000 0.968 149 R CB -0.274 30.028 30.300 0.003 0.000 0.861 149 R HN 0.273 nan 8.270 nan 0.000 0.440 150 K N 0.896 121.295 120.400 -0.001 0.000 2.057 150 K HA -0.079 4.242 4.320 0.001 0.000 0.206 150 K C 1.790 178.386 176.600 -0.006 0.000 1.050 150 K CA 1.341 57.624 56.287 -0.006 0.000 0.935 150 K CB -0.319 32.175 32.500 -0.010 0.000 0.715 150 K HN -0.048 nan 8.250 nan 0.000 0.439 151 V N 0.748 120.661 119.914 -0.002 0.000 2.358 151 V HA -0.228 3.892 4.120 0.001 0.000 0.246 151 V C 2.088 178.181 176.094 -0.001 0.000 1.047 151 V CA 2.289 64.588 62.300 -0.001 0.000 1.035 151 V CB -0.706 31.120 31.823 0.004 0.000 0.658 151 V HN 0.470 nan 8.190 nan 0.000 0.452 152 T N 0.464 115.018 114.554 0.000 0.000 2.708 152 T HA -0.176 4.174 4.350 0.001 0.000 0.266 152 T C 2.129 176.828 174.700 -0.002 0.000 1.037 152 T CA 1.954 64.054 62.100 0.000 0.000 1.146 152 T CB -0.331 68.538 68.868 0.001 0.000 0.865 152 T HN 0.736 nan 8.240 nan 0.000 0.435 153 S N 1.688 117.386 115.700 -0.003 0.000 2.383 153 S HA -0.141 4.329 4.470 0.001 0.000 0.227 153 S C 1.682 176.279 174.600 -0.006 0.000 1.026 153 S CA 1.118 59.315 58.200 -0.004 0.000 0.981 153 S CB -0.516 62.681 63.200 -0.005 0.000 0.818 153 S HN 0.294 nan 8.310 nan 0.000 0.472 154 D N 2.461 122.857 120.400 -0.008 0.000 2.123 154 D HA 0.044 4.684 4.640 0.001 0.000 0.196 154 D C 2.238 178.534 176.300 -0.007 0.000 0.992 154 D CA 1.474 55.468 54.000 -0.009 0.000 0.833 154 D CB -0.648 40.145 40.800 -0.012 0.000 0.954 154 D HN 0.543 nan 8.370 nan 0.000 0.455 155 A N 0.731 123.548 122.820 -0.004 0.000 1.873 155 A HA -0.144 4.177 4.320 0.001 0.000 0.215 155 A C 2.029 179.611 177.584 -0.003 0.000 1.186 155 A CA 1.147 53.182 52.037 -0.003 0.000 0.616 155 A CB -0.286 18.713 19.000 -0.001 0.000 0.823 155 A HN -0.033 nan 8.150 nan 0.000 0.442 156 K N -0.090 120.308 120.400 -0.003 0.000 2.442 156 K HA -0.132 4.189 4.320 0.001 0.000 0.198 156 K C 1.580 178.178 176.600 -0.003 0.000 1.044 156 K CA 1.218 57.503 56.287 -0.003 0.000 0.948 156 K CB -0.115 32.383 32.500 -0.002 0.000 0.762 156 K HN 0.586 nan 8.250 nan 0.000 0.472 157 E N 1.092 121.289 120.200 -0.004 0.000 2.409 157 E HA -0.120 4.230 4.350 0.001 0.000 0.198 157 E C -0.009 176.589 176.600 -0.004 0.000 1.024 157 E CA 0.979 57.376 56.400 -0.005 0.000 0.861 157 E CB 0.048 29.744 29.700 -0.007 0.000 0.788 157 E HN -0.134 nan 8.360 nan 0.000 0.521 158 K N 0.593 120.991 120.400 -0.004 0.000 3.192 158 K HA 0.347 4.667 4.320 0.001 0.000 0.269 158 K C -0.557 176.042 176.600 -0.002 0.000 1.270 158 K CA 0.133 56.419 56.287 -0.003 0.000 1.249 158 K CB 0.228 32.727 32.500 -0.002 0.000 1.528 158 K HN 0.196 nan 8.250 nan 0.000 0.360 159 A N 0.000 122.819 122.820 -0.002 0.000 2.254 159 A HA 0.000 4.320 4.320 0.001 0.000 0.244 159 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 159 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486