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 1n0y_1_B DATA FIRST_RESID 69 DATA SEQUENCE LSLMARKMKE QDSEEELIEA FKVFDRDGNG LISAAELRHV MTNLGEKLTD DATA SEQUENCE DEVDEMIREA DIDGDGHINY EEFVRMMVS 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 69 L HA 0.000 nan 4.340 nan 0.000 0.249 69 L C 0.000 176.872 176.870 0.003 0.000 1.165 69 L CA 0.000 54.842 54.840 0.003 0.000 0.813 69 L CB 0.000 42.061 42.059 0.003 0.000 0.961 70 S N 1.382 117.084 115.700 0.003 0.000 2.428 70 S HA -0.085 4.382 4.470 -0.005 0.000 0.230 70 S C 1.578 176.180 174.600 0.003 0.000 1.014 70 S CA 0.852 59.054 58.200 0.003 0.000 0.957 70 S CB 0.200 63.402 63.200 0.002 0.000 0.784 70 S HN 0.573 nan 8.310 nan 0.000 0.499 71 L N 1.502 122.727 121.223 0.003 0.000 2.093 71 L HA 0.063 4.400 4.340 -0.005 0.000 0.208 71 L C 2.005 178.878 176.870 0.005 0.000 1.085 71 L CA 1.674 56.516 54.840 0.003 0.000 0.755 71 L CB -0.555 41.506 42.059 0.003 0.000 0.904 71 L HN 0.210 nan 8.230 nan 0.000 0.435 72 M N -0.919 118.684 119.600 0.005 0.000 2.254 72 M HA -0.049 4.428 4.480 -0.005 0.000 0.265 72 M C 2.375 178.679 176.300 0.006 0.000 1.066 72 M CA 1.472 56.776 55.300 0.006 0.000 1.123 72 M CB -1.495 31.108 32.600 0.005 0.000 1.388 72 M HN 0.417 nan 8.290 nan 0.000 0.425 73 A N 0.407 123.231 122.820 0.006 0.000 1.902 73 A HA -0.151 4.166 4.320 -0.005 0.000 0.217 73 A C 2.361 179.949 177.584 0.007 0.000 1.181 73 A CA 1.406 53.447 52.037 0.006 0.000 0.623 73 A CB -0.538 18.465 19.000 0.005 0.000 0.818 73 A HN 0.429 nan 8.150 nan 0.000 0.443 74 R N -0.739 119.764 120.500 0.006 0.000 2.075 74 R HA -0.093 4.244 4.340 -0.005 0.000 0.232 74 R C 2.112 178.417 176.300 0.008 0.000 1.126 74 R CA 1.540 57.643 56.100 0.006 0.000 0.963 74 R CB -0.224 30.079 30.300 0.004 0.000 0.858 74 R HN 0.257 nan 8.270 nan 0.000 0.435 75 K N 0.439 120.844 120.400 0.008 0.000 2.103 75 K HA -0.059 4.258 4.320 -0.005 0.000 0.207 75 K C 1.946 178.554 176.600 0.013 0.000 1.048 75 K CA 1.540 57.834 56.287 0.011 0.000 0.930 75 K CB -0.074 32.432 32.500 0.010 0.000 0.716 75 K HN 0.147 nan 8.250 nan 0.000 0.444 76 M N 0.021 119.629 119.600 0.012 0.000 2.175 76 M HA -0.144 4.333 4.480 -0.005 0.000 0.264 76 M C 1.786 178.096 176.300 0.017 0.000 1.063 76 M CA 1.530 56.839 55.300 0.014 0.000 1.119 76 M CB -0.187 32.420 32.600 0.012 0.000 1.377 76 M HN 0.011 nan 8.290 nan 0.000 0.415 77 K N 0.335 120.743 120.400 0.014 0.000 2.057 77 K HA -0.121 4.196 4.320 -0.005 0.000 0.206 77 K C 1.795 178.406 176.600 0.018 0.000 1.050 77 K CA 1.214 57.510 56.287 0.015 0.000 0.935 77 K CB -0.131 32.375 32.500 0.011 0.000 0.715 77 K HN 0.424 nan 8.250 nan 0.000 0.439 78 E N 0.957 121.167 120.200 0.017 0.000 2.077 78 E HA -0.248 4.099 4.350 -0.005 0.000 0.193 78 E C 2.216 178.834 176.600 0.030 0.000 0.989 78 E CA 1.079 57.491 56.400 0.020 0.000 0.800 78 E CB 0.017 29.727 29.700 0.016 0.000 0.746 78 E HN 0.312 nan 8.360 nan 0.000 0.452 79 Q N 0.864 120.682 119.800 0.030 0.000 2.079 79 Q HA -0.192 4.145 4.340 -0.005 0.000 0.200 79 Q C 1.449 177.474 176.000 0.042 0.000 0.974 79 Q CA 1.587 57.412 55.803 0.036 0.000 0.840 79 Q CB 0.161 28.916 28.738 0.028 0.000 0.898 79 Q HN 0.140 nan 8.270 nan 0.000 0.430 80 D N -0.125 120.297 120.400 0.036 0.000 2.123 80 D HA -0.115 4.522 4.640 -0.005 0.000 0.196 80 D C 2.020 178.350 176.300 0.050 0.000 0.992 80 D CA 1.410 55.433 54.000 0.039 0.000 0.833 80 D CB -0.199 40.619 40.800 0.031 0.000 0.954 80 D HN 0.170 nan 8.370 nan 0.000 0.455 81 S N 0.325 116.052 115.700 0.046 0.000 2.368 81 S HA -0.169 4.298 4.470 -0.005 0.000 0.224 81 S C 1.865 176.512 174.600 0.078 0.000 1.029 81 S CA 1.029 59.259 58.200 0.051 0.000 0.988 81 S CB -0.092 63.127 63.200 0.031 0.000 0.838 81 S HN 0.381 nan 8.310 nan 0.000 0.462 82 E N 1.205 121.456 120.200 0.085 0.000 2.106 82 E HA -0.177 4.170 4.350 -0.005 0.000 0.192 82 E C 1.795 178.489 176.600 0.156 0.000 0.984 82 E CA 1.011 57.492 56.400 0.135 0.000 0.806 82 E CB -0.032 29.743 29.700 0.125 0.000 0.750 82 E HN 0.573 nan 8.360 nan 0.000 0.458 83 E N 0.311 120.576 120.200 0.108 0.000 2.058 83 E HA -0.209 4.138 4.350 -0.005 0.000 0.194 83 E C 2.052 178.726 176.600 0.124 0.000 0.997 83 E CA 1.198 57.656 56.400 0.096 0.000 0.801 83 E CB -0.035 29.705 29.700 0.067 0.000 0.746 83 E HN 0.275 nan 8.360 nan 0.000 0.450 84 E N 0.673 120.948 120.200 0.125 0.000 2.150 84 E HA -0.116 4.231 4.350 -0.005 0.000 0.193 84 E C 2.255 178.989 176.600 0.223 0.000 0.985 84 E CA 0.600 57.086 56.400 0.144 0.000 0.814 84 E CB -0.119 29.648 29.700 0.112 0.000 0.752 84 E HN 0.341 nan 8.360 nan 0.000 0.466 85 L N 0.312 121.691 121.223 0.259 0.000 2.072 85 L HA -0.082 4.255 4.340 -0.005 0.000 0.205 85 L C 2.509 179.711 176.870 0.553 0.000 1.079 85 L CA 0.771 55.860 54.840 0.415 0.000 0.752 85 L CB -0.358 41.890 42.059 0.315 0.000 0.906 85 L HN 0.068 nan 8.230 nan 0.000 0.436 86 I N -0.206 120.610 120.570 0.410 0.000 2.226 86 I HA -0.262 3.905 4.170 -0.005 0.000 0.245 86 I C 2.442 178.709 176.117 0.250 0.000 1.100 86 I CA 1.295 62.771 61.300 0.292 0.000 1.374 86 I CB -0.292 37.757 38.000 0.081 0.000 1.057 86 I HN 0.296 nan 8.210 nan 0.000 0.413 87 E N 1.090 121.412 120.200 0.204 0.000 2.058 87 E HA -0.242 4.105 4.350 -0.005 0.000 0.194 87 E C 2.366 179.073 176.600 0.180 0.000 0.997 87 E CA 1.460 57.951 56.400 0.152 0.000 0.801 87 E CB -0.236 29.537 29.700 0.122 0.000 0.746 87 E HN 0.520 nan 8.360 nan 0.000 0.450 88 A N 0.963 123.950 122.820 0.278 0.000 1.902 88 A HA -0.195 4.122 4.320 -0.005 0.000 0.217 88 A C 1.994 179.746 177.584 0.280 0.000 1.181 88 A CA 1.145 53.393 52.037 0.350 0.000 0.623 88 A CB -0.746 18.595 19.000 0.569 0.000 0.818 88 A HN 0.314 nan 8.150 nan 0.000 0.443 89 F N 0.838 120.778 119.950 -0.017 0.000 2.102 89 F HA -0.159 4.367 4.527 -0.003 0.000 0.298 89 F C 2.143 177.893 175.800 -0.084 0.000 1.105 89 F CA 2.168 59.951 58.000 -0.361 0.000 1.239 89 F CB -0.143 38.720 39.000 -0.228 0.000 0.991 89 F HN 0.129 nan 8.300 nan 0.000 0.474 90 K N -0.326 120.117 120.400 0.071 0.000 2.209 90 K HA -0.112 4.205 4.320 -0.005 0.000 0.204 90 K C 1.974 178.520 176.600 -0.090 0.000 1.048 90 K CA 1.313 57.592 56.287 -0.014 0.000 0.940 90 K CB -0.384 32.147 32.500 0.053 0.000 0.729 90 K HN 0.211 nan 8.250 nan 0.000 0.451 91 V N 0.641 120.505 119.914 -0.082 0.000 2.358 91 V HA -0.213 3.904 4.120 -0.005 0.000 0.246 91 V C 1.837 177.762 176.094 -0.283 0.000 1.047 91 V CA 1.715 63.907 62.300 -0.180 0.000 1.035 91 V CB -0.463 31.219 31.823 -0.235 0.000 0.658 91 V HN 0.169 nan 8.190 nan 0.000 0.452 92 F N 0.006 119.820 119.950 -0.228 0.000 2.187 92 F HA 0.021 4.545 4.527 -0.006 0.000 0.295 92 F C 1.493 177.111 175.800 -0.302 0.000 1.091 92 F CA 1.131 58.983 58.000 -0.248 0.000 1.308 92 F CB -0.142 38.664 39.000 -0.323 0.000 1.030 92 F HN 0.120 nan 8.300 nan 0.000 0.487 93 D N 0.676 120.896 120.400 -0.300 0.000 2.662 93 D HA 0.016 4.653 4.640 -0.005 0.000 0.228 93 D C 1.419 177.633 176.300 -0.144 0.000 1.093 93 D CA 0.159 53.980 54.000 -0.298 0.000 1.075 93 D CB -0.053 40.458 40.800 -0.482 0.000 1.122 93 D HN 0.127 nan 8.370 nan 0.000 0.475 94 R N 0.819 121.261 120.500 -0.097 0.000 2.103 94 R HA -0.169 4.168 4.340 -0.005 0.000 0.242 94 R C 1.114 177.374 176.300 -0.068 0.000 1.142 94 R CA 1.751 57.802 56.100 -0.080 0.000 0.960 94 R CB -0.229 30.018 30.300 -0.088 0.000 0.858 94 R HN 0.427 nan 8.270 nan 0.000 0.439 95 D N -0.927 119.438 120.400 -0.059 0.000 2.340 95 D HA 0.040 4.677 4.640 -0.005 0.000 0.220 95 D C 0.979 177.259 176.300 -0.033 0.000 1.039 95 D CA 0.634 54.607 54.000 -0.045 0.000 0.866 95 D CB -0.037 40.740 40.800 -0.038 0.000 0.913 95 D HN 0.291 nan 8.370 nan 0.000 0.523 96 G N 1.944 110.723 108.800 -0.035 0.000 2.258 96 G HA2 -0.387 3.570 3.960 -0.005 0.000 0.274 96 G HA3 -0.387 3.570 3.960 -0.005 0.000 0.274 96 G C 0.724 175.629 174.900 0.009 0.000 1.021 96 G CA 0.589 45.683 45.100 -0.010 0.000 0.798 96 G HN 0.607 nan 8.290 nan 0.000 0.507 97 N N 0.103 118.805 118.700 0.003 0.000 2.383 97 N HA 0.311 5.048 4.740 -0.005 0.000 0.192 97 N C 1.630 177.166 175.510 0.043 0.000 1.141 97 N CA 0.762 53.816 53.050 0.005 0.000 0.851 97 N CB -0.220 38.252 38.487 -0.025 0.000 0.976 97 N HN 1.562 nan 8.380 nan 0.000 0.465 98 G N -0.031 108.839 108.800 0.116 0.000 2.159 98 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.256 98 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.256 98 G C -0.468 174.633 174.900 0.336 0.000 0.977 98 G CA 0.453 45.703 45.100 0.250 0.000 0.652 98 G HN 0.375 nan 8.290 nan 0.000 0.531 99 L N 0.505 121.835 121.223 0.179 0.000 2.409 99 L HA 0.556 4.893 4.340 -0.005 0.000 0.272 99 L C 0.303 177.220 176.870 0.078 0.000 0.980 99 L CA -1.071 53.865 54.840 0.160 0.000 0.826 99 L CB 2.002 44.042 42.059 -0.032 0.000 1.268 99 L HN -0.001 nan 8.230 nan 0.000 0.407 100 I N 2.677 123.292 120.570 0.075 0.000 2.379 100 I HA 0.116 4.283 4.170 -0.005 0.000 0.290 100 I C 0.818 177.031 176.117 0.160 0.000 1.063 100 I CA 0.194 61.484 61.300 -0.017 0.000 1.351 100 I CB 1.196 39.111 38.000 -0.142 0.000 1.410 100 I HN 0.691 nan 8.210 nan 0.000 0.505 101 S N 4.989 120.798 115.700 0.182 0.000 2.693 101 S HA 0.516 4.983 4.470 -0.005 0.000 0.276 101 S C 1.116 175.738 174.600 0.038 0.000 1.192 101 S CA -0.244 58.066 58.200 0.184 0.000 0.994 101 S CB 1.876 65.219 63.200 0.239 0.000 1.012 101 S HN 0.670 nan 8.310 nan 0.000 0.550 102 A N 1.335 124.128 122.820 -0.045 0.000 1.933 102 A HA 0.157 4.474 4.320 -0.005 0.000 0.218 102 A C 2.357 179.959 177.584 0.029 0.000 1.175 102 A CA 1.791 53.816 52.037 -0.020 0.000 0.628 102 A CB -1.685 17.282 19.000 -0.054 0.000 0.814 102 A HN 1.347 nan 8.150 nan 0.000 0.444 103 A N -0.044 122.797 122.820 0.035 0.000 1.902 103 A HA -0.186 4.131 4.320 -0.005 0.000 0.217 103 A C 1.919 179.554 177.584 0.084 0.000 1.181 103 A CA 1.668 53.736 52.037 0.052 0.000 0.623 103 A CB -0.540 18.483 19.000 0.038 0.000 0.818 103 A HN 0.648 nan 8.150 nan 0.000 0.443 104 E N -0.754 119.496 120.200 0.084 0.000 2.072 104 E HA -0.170 4.177 4.350 -0.005 0.000 0.191 104 E C 1.943 178.659 176.600 0.192 0.000 0.985 104 E CA 1.118 57.585 56.400 0.111 0.000 0.801 104 E CB -0.272 29.472 29.700 0.073 0.000 0.750 104 E HN 0.489 nan 8.360 nan 0.000 0.452 105 L N 1.523 122.857 121.223 0.185 0.000 2.046 105 L HA -0.172 4.165 4.340 -0.005 0.000 0.208 105 L C 2.146 179.132 176.870 0.193 0.000 1.077 105 L CA 1.725 56.711 54.840 0.243 0.000 0.747 105 L CB -0.204 41.923 42.059 0.112 0.000 0.896 105 L HN -0.083 nan 8.230 nan 0.000 0.432 106 R N -1.720 118.857 120.500 0.128 0.000 2.081 106 R HA -0.217 4.120 4.340 -0.005 0.000 0.235 106 R C 2.333 178.690 176.300 0.095 0.000 1.131 106 R CA 1.545 57.702 56.100 0.095 0.000 0.960 106 R CB -0.701 29.644 30.300 0.075 0.000 0.856 106 R HN 0.525 nan 8.270 nan 0.000 0.436 107 H N 0.462 119.550 119.070 0.030 0.000 2.293 107 H HA -0.088 4.469 4.556 0.002 0.000 0.300 107 H C 1.869 177.187 175.328 -0.016 0.000 1.082 107 H CA 1.991 58.040 56.048 0.003 0.000 1.308 107 H CB -0.138 29.619 29.762 -0.009 0.000 1.375 107 H HN -0.078 nan 8.280 nan 0.000 0.495 108 V N 0.345 120.246 119.914 -0.021 0.000 2.261 108 V HA -0.290 3.827 4.120 -0.005 0.000 0.246 108 V C 2.516 178.543 176.094 -0.112 0.000 1.047 108 V CA 1.919 64.126 62.300 -0.155 0.000 1.015 108 V CB -0.504 31.135 31.823 -0.305 0.000 0.642 108 V HN 0.457 nan 8.190 nan 0.000 0.446 109 M N -0.274 119.339 119.600 0.021 0.000 2.117 109 M HA -0.130 4.347 4.480 -0.005 0.000 0.262 109 M C 2.292 178.580 176.300 -0.019 0.000 1.065 109 M CA 1.910 57.234 55.300 0.041 0.000 1.114 109 M CB -1.826 30.836 32.600 0.102 0.000 1.361 109 M HN 0.390 nan 8.290 nan 0.000 0.408 110 T N 1.156 115.684 114.554 -0.045 0.000 2.746 110 T HA -0.100 4.247 4.350 -0.005 0.000 0.267 110 T C 1.649 176.289 174.700 -0.101 0.000 1.039 110 T CA 1.204 63.267 62.100 -0.061 0.000 1.142 110 T CB -0.294 68.537 68.868 -0.060 0.000 0.866 110 T HN 0.369 nan 8.240 nan 0.000 0.444 111 N N 1.032 119.623 118.700 -0.181 0.000 2.573 111 N HA 0.066 4.803 4.740 -0.005 0.000 0.187 111 N C 1.221 176.663 175.510 -0.114 0.000 1.107 111 N CA 0.507 53.448 53.050 -0.182 0.000 0.918 111 N CB -0.053 38.254 38.487 -0.300 0.000 0.966 111 N HN 0.396 nan 8.380 nan 0.000 0.448 112 L N -0.706 120.465 121.223 -0.087 0.000 2.607 112 L HA 0.197 4.534 4.340 -0.005 0.000 0.228 112 L C 1.130 177.981 176.870 -0.030 0.000 1.123 112 L CA 0.032 54.841 54.840 -0.053 0.000 0.890 112 L CB 0.221 42.258 42.059 -0.036 0.000 1.103 112 L HN 0.128 nan 8.230 nan 0.000 0.468 113 G N 0.398 109.178 108.800 -0.033 0.000 2.163 113 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.213 113 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.213 113 G C 0.032 174.926 174.900 -0.010 0.000 0.991 113 G CA -0.162 44.926 45.100 -0.020 0.000 0.653 113 G HN 0.325 nan 8.290 nan 0.000 0.518 114 E N 0.980 121.176 120.200 -0.007 0.000 2.259 114 E HA 0.569 4.916 4.350 -0.005 0.000 0.281 114 E C 0.318 176.920 176.600 0.002 0.000 1.027 114 E CA -0.342 56.060 56.400 0.005 0.000 0.838 114 E CB 0.384 30.095 29.700 0.019 0.000 1.066 114 E HN 0.219 nan 8.360 nan 0.000 0.401 115 K N 4.932 125.335 120.400 0.004 0.000 2.231 115 K HA 0.250 4.567 4.320 -0.005 0.000 0.255 115 K C -0.514 176.091 176.600 0.008 0.000 1.108 115 K CA -0.268 56.021 56.287 0.004 0.000 0.997 115 K CB 0.223 32.725 32.500 0.003 0.000 1.549 115 K HN 0.496 nan 8.250 nan 0.000 0.419 116 L N 2.045 123.275 121.223 0.011 0.000 2.417 116 L HA 0.187 4.524 4.340 -0.005 0.000 0.268 116 L C 0.964 177.841 176.870 0.011 0.000 1.158 116 L CA -0.081 54.767 54.840 0.014 0.000 0.819 116 L CB 0.794 42.866 42.059 0.021 0.000 1.112 116 L HN 0.546 nan 8.230 nan 0.000 0.458 117 T N -3.182 111.378 114.554 0.010 0.000 2.940 117 T HA 0.255 4.602 4.350 -0.005 0.000 0.288 117 T C 0.500 175.204 174.700 0.007 0.000 1.033 117 T CA -0.907 61.197 62.100 0.007 0.000 1.033 117 T CB 1.773 70.644 68.868 0.005 0.000 1.079 117 T HN 0.455 nan 8.240 nan 0.000 0.496 118 D N 1.029 121.432 120.400 0.005 0.000 2.149 118 D HA -0.144 4.493 4.640 -0.005 0.000 0.198 118 D C 1.883 178.183 176.300 0.001 0.000 0.990 118 D CA 1.625 55.627 54.000 0.003 0.000 0.839 118 D CB -0.178 40.622 40.800 0.001 0.000 0.948 118 D HN 0.850 nan 8.370 nan 0.000 0.460 119 D N 0.862 121.262 120.400 0.001 0.000 2.219 119 D HA -0.162 4.475 4.640 -0.005 0.000 0.205 119 D C 1.490 177.790 176.300 -0.000 0.000 0.970 119 D CA 0.690 54.690 54.000 -0.001 0.000 0.851 119 D CB -0.397 40.403 40.800 -0.001 0.000 0.943 119 D HN 0.316 nan 8.370 nan 0.000 0.488 120 E N 0.504 120.706 120.200 0.003 0.000 2.072 120 E HA -0.081 4.266 4.350 -0.005 0.000 0.191 120 E C 2.483 179.086 176.600 0.005 0.000 0.985 120 E CA 0.678 57.081 56.400 0.005 0.000 0.801 120 E CB 0.144 29.850 29.700 0.010 0.000 0.750 120 E HN 0.134 nan 8.360 nan 0.000 0.452 121 V N 2.245 122.163 119.914 0.006 0.000 2.295 121 V HA -0.243 3.874 4.120 -0.005 0.000 0.246 121 V C 1.728 177.818 176.094 -0.006 0.000 1.049 121 V CA 1.948 64.251 62.300 0.005 0.000 1.024 121 V CB -0.469 31.358 31.823 0.007 0.000 0.648 121 V HN 0.191 nan 8.190 nan 0.000 0.447 122 D N -0.212 120.183 120.400 -0.009 0.000 2.117 122 D HA -0.187 4.450 4.640 -0.005 0.000 0.197 122 D C 2.170 178.463 176.300 -0.012 0.000 0.987 122 D CA 1.539 55.530 54.000 -0.014 0.000 0.829 122 D CB -0.187 40.605 40.800 -0.012 0.000 0.961 122 D HN 0.512 nan 8.370 nan 0.000 0.460 123 E N 0.693 120.888 120.200 -0.009 0.000 2.077 123 E HA -0.129 4.218 4.350 -0.005 0.000 0.193 123 E C 2.126 178.719 176.600 -0.011 0.000 0.989 123 E CA 1.004 57.399 56.400 -0.009 0.000 0.800 123 E CB -0.265 29.431 29.700 -0.006 0.000 0.746 123 E HN 0.231 nan 8.360 nan 0.000 0.452 124 M N -0.302 119.291 119.600 -0.010 0.000 2.159 124 M HA -0.135 4.342 4.480 -0.005 0.000 0.263 124 M C 1.737 178.026 176.300 -0.018 0.000 1.063 124 M CA 0.906 56.196 55.300 -0.016 0.000 1.110 124 M CB -0.167 32.426 32.600 -0.012 0.000 1.374 124 M HN 0.184 nan 8.290 nan 0.000 0.411 125 I N 0.131 120.691 120.570 -0.017 0.000 2.206 125 I HA -0.179 3.988 4.170 -0.005 0.000 0.239 125 I C 2.346 178.459 176.117 -0.008 0.000 1.078 125 I CA 1.513 62.804 61.300 -0.015 0.000 1.367 125 I CB -1.190 36.791 38.000 -0.033 0.000 1.078 125 I HN 0.301 nan 8.210 nan 0.000 0.413 126 R N 0.627 121.120 120.500 -0.011 0.000 2.159 126 R HA -0.159 4.178 4.340 -0.005 0.000 0.237 126 R C 1.915 178.211 176.300 -0.007 0.000 1.131 126 R CA 0.835 56.930 56.100 -0.007 0.000 0.982 126 R CB -0.181 30.113 30.300 -0.009 0.000 0.868 126 R HN 0.388 nan 8.270 nan 0.000 0.453 127 E N 0.202 120.396 120.200 -0.011 0.000 2.204 127 E HA -0.106 4.241 4.350 -0.005 0.000 0.194 127 E C 1.534 178.124 176.600 -0.017 0.000 0.989 127 E CA 1.296 57.686 56.400 -0.017 0.000 0.824 127 E CB 0.180 29.866 29.700 -0.023 0.000 0.756 127 E HN 0.404 nan 8.360 nan 0.000 0.477 128 A N 0.530 123.347 122.820 -0.005 0.000 2.127 128 A HA 0.004 4.321 4.320 -0.005 0.000 0.204 128 A C 0.747 178.347 177.584 0.027 0.000 1.243 128 A CA -0.078 51.963 52.037 0.006 0.000 0.887 128 A CB 0.270 19.286 19.000 0.028 0.000 0.933 128 A HN 0.030 nan 8.150 nan 0.000 0.479 129 D N 0.841 121.259 120.400 0.030 0.000 2.398 129 D HA 0.241 4.878 4.640 -0.005 0.000 0.250 129 D C 0.908 177.224 176.300 0.027 0.000 1.287 129 D CA 0.061 54.086 54.000 0.040 0.000 0.992 129 D CB -0.208 40.613 40.800 0.034 0.000 1.071 129 D HN 0.398 nan 8.370 nan 0.000 0.514 130 I N 1.957 122.543 120.570 0.027 0.000 2.193 130 I HA -0.157 4.010 4.170 -0.005 0.000 0.240 130 I C 1.705 177.834 176.117 0.021 0.000 1.084 130 I CA 0.800 62.110 61.300 0.017 0.000 1.365 130 I CB -0.252 37.754 38.000 0.010 0.000 1.064 130 I HN 0.381 nan 8.210 nan 0.000 0.410 131 D N 1.321 121.739 120.400 0.030 0.000 2.392 131 D HA -0.043 4.594 4.640 -0.005 0.000 0.228 131 D C 1.483 177.804 176.300 0.034 0.000 1.003 131 D CA 0.765 54.784 54.000 0.032 0.000 0.917 131 D CB -0.636 40.187 40.800 0.038 0.000 0.890 131 D HN 0.398 nan 8.370 nan 0.000 0.532 132 G N 1.579 110.399 108.800 0.034 0.000 2.305 132 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.287 132 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.287 132 G C 0.436 175.361 174.900 0.042 0.000 1.036 132 G CA 0.528 45.646 45.100 0.030 0.000 0.887 132 G HN 0.616 nan 8.290 nan 0.000 0.505 133 D N -0.728 119.714 120.400 0.070 0.000 2.342 133 D HA 0.326 4.963 4.640 -0.005 0.000 0.221 133 D C 1.712 178.087 176.300 0.124 0.000 1.101 133 D CA 0.362 54.429 54.000 0.111 0.000 0.837 133 D CB -0.478 40.408 40.800 0.143 0.000 0.938 133 D HN 1.475 nan 8.370 nan 0.000 0.508 134 G N 0.163 108.975 108.800 0.020 0.000 2.162 134 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.260 134 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.260 134 G C 0.129 174.843 174.900 -0.311 0.000 0.976 134 G CA 0.478 45.502 45.100 -0.128 0.000 0.655 134 G HN 0.584 nan 8.290 nan 0.000 0.533 135 H N -1.175 117.917 119.070 0.036 0.000 2.855 135 H HA 0.642 5.195 4.556 -0.005 0.000 0.363 135 H C -0.262 175.108 175.328 0.070 0.000 1.185 135 H CA -0.697 55.380 56.048 0.048 0.000 1.174 135 H CB 1.794 31.588 29.762 0.053 0.000 1.857 135 H HN 0.119 nan 8.280 nan 0.000 0.565 136 I N 2.823 123.534 120.570 0.236 0.000 2.411 136 I HA 0.072 4.239 4.170 -0.005 0.000 0.284 136 I C -0.128 176.197 176.117 0.346 0.000 1.012 136 I CA -0.787 60.653 61.300 0.232 0.000 1.119 136 I CB 1.098 39.223 38.000 0.208 0.000 1.261 136 I HN 0.541 nan 8.210 nan 0.000 0.448 137 N N 4.469 123.332 118.700 0.272 0.000 2.413 137 N HA 0.047 4.784 4.740 -0.005 0.000 0.266 137 N C 0.826 176.410 175.510 0.124 0.000 1.238 137 N CA -0.384 52.817 53.050 0.252 0.000 0.972 137 N CB 0.554 39.119 38.487 0.130 0.000 1.210 137 N HN 0.469 nan 8.380 nan 0.000 0.547 138 Y N -0.209 119.850 120.300 -0.401 0.000 2.128 138 Y HA -0.179 4.367 4.550 -0.006 0.000 0.284 138 Y C 1.836 177.636 175.900 -0.167 0.000 1.154 138 Y CA 1.939 59.641 58.100 -0.664 0.000 1.149 138 Y CB -0.185 37.846 38.460 -0.715 0.000 0.976 138 Y HN 0.559 nan 8.280 nan 0.000 0.505 139 E N 0.509 120.612 120.200 -0.161 0.000 2.085 139 E HA -0.233 4.114 4.350 -0.005 0.000 0.194 139 E C 2.027 178.544 176.600 -0.138 0.000 0.994 139 E CA 1.877 58.171 56.400 -0.177 0.000 0.801 139 E CB -0.352 29.318 29.700 -0.050 0.000 0.743 139 E HN 0.711 nan 8.360 nan 0.000 0.453 140 E N -0.152 120.026 120.200 -0.036 0.000 2.106 140 E HA -0.143 4.204 4.350 -0.005 0.000 0.192 140 E C 1.926 178.538 176.600 0.021 0.000 0.984 140 E CA 0.546 56.950 56.400 0.006 0.000 0.806 140 E CB -0.259 29.480 29.700 0.065 0.000 0.750 140 E HN 0.143 nan 8.360 nan 0.000 0.458 141 F N 1.448 121.338 119.950 -0.100 0.000 2.102 141 F HA -0.210 4.313 4.527 -0.007 0.000 0.298 141 F C 2.090 177.800 175.800 -0.150 0.000 1.105 141 F CA 1.074 59.038 58.000 -0.061 0.000 1.239 141 F CB -0.257 38.801 39.000 0.098 0.000 0.991 141 F HN -0.213 nan 8.300 nan 0.000 0.474 142 V N 0.596 120.343 119.914 -0.278 0.000 2.295 142 V HA -0.283 3.834 4.120 -0.005 0.000 0.246 142 V C 2.514 178.450 176.094 -0.263 0.000 1.049 142 V CA 2.275 64.364 62.300 -0.352 0.000 1.024 142 V CB -0.788 30.774 31.823 -0.435 0.000 0.648 142 V HN 0.269 nan 8.190 nan 0.000 0.447 143 R N -0.514 119.866 120.500 -0.199 0.000 2.193 143 R HA -0.111 4.225 4.340 -0.005 0.000 0.229 143 R C 2.173 178.388 176.300 -0.141 0.000 1.110 143 R CA 1.211 57.227 56.100 -0.141 0.000 0.988 143 R CB -0.176 30.064 30.300 -0.099 0.000 0.871 143 R HN 0.422 nan 8.270 nan 0.000 0.458 144 M N -0.637 118.855 119.600 -0.178 0.000 2.334 144 M HA -0.035 4.442 4.480 -0.005 0.000 0.266 144 M C 1.202 177.369 176.300 -0.222 0.000 1.082 144 M CA 1.344 56.540 55.300 -0.173 0.000 1.141 144 M CB 0.133 32.637 32.600 -0.160 0.000 1.380 144 M HN 0.179 nan 8.290 nan 0.000 0.440 145 M N 0.396 119.804 119.600 -0.320 0.000 2.334 145 M HA 0.000 4.477 4.480 -0.005 0.000 0.266 145 M C 1.990 178.183 176.300 -0.178 0.000 1.082 145 M CA 1.040 56.162 55.300 -0.298 0.000 1.141 145 M CB -1.135 31.206 32.600 -0.431 0.000 1.380 145 M HN 0.300 nan 8.290 nan 0.000 0.440 146 V N -1.789 118.030 119.914 -0.158 0.000 3.573 146 V HA 0.138 4.255 4.120 -0.005 0.000 0.270 146 V C 0.699 176.743 176.094 -0.084 0.000 1.221 146 V CA 0.591 62.829 62.300 -0.104 0.000 1.163 146 V CB -1.180 30.587 31.823 -0.094 0.000 0.847 146 V HN 0.430 nan 8.190 nan 0.000 0.468 147 S N 0.000 115.645 115.700 -0.092 0.000 2.498 147 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 147 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 147 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517