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 1mgq_1_A DATA FIRST_RESID 8 DATA SEQUENCE RVNVQRPLDA LGNSLNSPVI IKLKGDREFR GVLKSFDLHM NLVLNDAEEL DATA SEQUENCE EDGEVTRRLG TVLIRGDNIV YISP 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 8 R HA 0.000 nan 4.340 nan 0.000 0.000 8 R C 0.000 176.298 176.300 -0.003 0.000 0.000 8 R CA 0.000 56.098 56.100 -0.004 0.000 0.000 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.000 9 V N -0.076 119.836 119.914 -0.003 0.000 2.925 9 V HA 0.549 4.670 4.120 0.003 0.000 0.311 9 V C -0.389 175.706 176.094 0.001 0.000 1.104 9 V CA -1.253 61.046 62.300 -0.001 0.000 0.954 9 V CB 1.680 33.500 31.823 -0.005 0.000 1.022 9 V HN 0.168 nan 8.190 nan 0.000 0.427 10 N N 1.982 120.684 118.700 0.004 0.000 2.412 10 N HA -0.004 4.738 4.740 0.003 0.000 0.254 10 N C 1.265 176.776 175.510 0.003 0.000 1.232 10 N CA 0.787 53.840 53.050 0.005 0.000 0.880 10 N CB 1.877 40.368 38.487 0.008 0.000 1.076 10 N HN 1.201 nan 8.380 nan 0.000 0.458 11 V N 1.375 121.290 119.914 0.002 0.000 3.026 11 V HA -0.136 3.986 4.120 0.003 0.000 0.265 11 V C 1.283 177.378 176.094 0.002 0.000 1.121 11 V CA 1.475 63.776 62.300 0.001 0.000 1.142 11 V CB -0.586 31.237 31.823 0.000 0.000 0.730 11 V HN 0.669 nan 8.190 nan 0.000 0.503 12 Q N 0.205 120.007 119.800 0.004 0.000 2.217 12 Q HA 0.353 4.695 4.340 0.003 0.000 0.217 12 Q C 0.286 176.291 176.000 0.008 0.000 0.844 12 Q CA -0.088 55.718 55.803 0.006 0.000 0.957 12 Q CB 0.641 29.383 28.738 0.006 0.000 1.127 12 Q HN 0.655 nan 8.270 nan 0.000 0.503 13 R N 1.156 121.661 120.500 0.009 0.000 2.748 13 R HA 0.180 4.522 4.340 0.003 0.000 0.283 13 R C -2.081 174.226 176.300 0.011 0.000 1.507 13 R CA -1.291 54.817 56.100 0.014 0.000 1.666 13 R CB 0.626 30.936 30.300 0.018 0.000 1.237 13 R HN 0.000 nan 8.270 nan 0.000 0.633 14 P HA -0.190 nan 4.420 nan 0.000 0.216 14 P C 1.082 178.377 177.300 -0.008 0.000 1.150 14 P CA 1.207 64.307 63.100 -0.001 0.000 0.837 14 P CB 0.292 31.993 31.700 0.002 0.000 0.786 15 L N -0.381 120.845 121.223 0.005 0.000 2.353 15 L HA -0.125 4.217 4.340 0.003 0.000 0.220 15 L C 1.870 178.734 176.870 -0.011 0.000 1.133 15 L CA 1.146 55.986 54.840 -0.001 0.000 0.798 15 L CB -1.158 40.935 42.059 0.057 0.000 0.922 15 L HN -0.074 nan 8.230 nan 0.000 0.445 16 D N 0.679 121.090 120.400 0.018 0.000 2.311 16 D HA -0.139 4.503 4.640 0.003 0.000 0.212 16 D C 2.200 178.481 176.300 -0.031 0.000 0.972 16 D CA 1.150 55.165 54.000 0.026 0.000 0.887 16 D CB 0.089 40.908 40.800 0.031 0.000 0.915 16 D HN 0.331 nan 8.370 nan 0.000 0.497 17 A N 0.194 122.977 122.820 -0.062 0.000 2.019 17 A HA -0.125 4.196 4.320 0.003 0.000 0.219 17 A C 2.238 179.722 177.584 -0.167 0.000 1.164 17 A CA 0.763 52.750 52.037 -0.084 0.000 0.644 17 A CB -0.496 18.464 19.000 -0.068 0.000 0.805 17 A HN 0.252 nan 8.150 nan 0.000 0.449 18 L N -1.178 119.852 121.223 -0.322 0.000 2.072 18 L HA -0.045 4.297 4.340 0.003 0.000 0.205 18 L C 2.840 179.404 176.870 -0.509 0.000 1.079 18 L CA 0.936 55.382 54.840 -0.657 0.000 0.752 18 L CB -0.823 40.346 42.059 -1.485 0.000 0.906 18 L HN 0.470 nan 8.230 nan 0.000 0.436 19 G N 0.088 108.767 108.800 -0.201 0.000 2.442 19 G HA2 -0.269 3.693 3.960 0.003 0.000 0.219 19 G HA3 -0.269 3.693 3.960 0.003 0.000 0.219 19 G C 1.321 176.253 174.900 0.054 0.000 1.141 19 G CA 0.662 45.853 45.100 0.152 0.000 0.763 19 G HN 0.314 nan 8.290 nan 0.000 0.554 20 N N 0.584 119.279 118.700 -0.009 0.000 2.453 20 N HA -0.020 4.721 4.740 0.003 0.000 0.183 20 N C 1.957 177.461 175.510 -0.010 0.000 1.041 20 N CA 0.771 53.819 53.050 -0.003 0.000 0.900 20 N CB 0.026 38.505 38.487 -0.014 0.000 0.961 20 N HN 0.189 nan 8.380 nan 0.000 0.443 21 S N -0.031 115.646 115.700 -0.038 0.000 2.556 21 S HA 0.263 4.734 4.470 0.003 0.000 0.216 21 S C 0.592 175.194 174.600 0.003 0.000 0.970 21 S CA -0.381 57.802 58.200 -0.028 0.000 0.912 21 S CB 0.420 63.585 63.200 -0.058 0.000 0.790 21 S HN 0.203 nan 8.310 nan 0.000 0.504 22 L N 2.942 124.188 121.223 0.038 0.000 2.578 22 L HA -0.007 4.335 4.340 0.003 0.000 0.279 22 L C 0.384 177.287 176.870 0.055 0.000 1.227 22 L CA 0.031 54.922 54.840 0.084 0.000 0.900 22 L CB -0.042 42.097 42.059 0.134 0.000 1.144 22 L HN 0.319 nan 8.230 nan 0.000 0.496 23 N N 0.629 119.360 118.700 0.052 0.000 2.782 23 N HA -0.172 4.570 4.740 0.003 0.000 0.251 23 N C -0.465 175.061 175.510 0.028 0.000 1.101 23 N CA 1.046 54.118 53.050 0.037 0.000 0.764 23 N CB -0.897 37.610 38.487 0.034 0.000 1.122 23 N HN 0.568 nan 8.380 nan 0.000 0.561 24 S N -0.305 115.410 115.700 0.025 0.000 2.632 24 S HA 0.654 5.126 4.470 0.003 0.000 0.289 24 S C -2.551 172.060 174.600 0.019 0.000 1.115 24 S CA -1.069 57.143 58.200 0.019 0.000 0.889 24 S CB 2.725 65.933 63.200 0.014 0.000 1.116 24 S HN -0.140 nan 8.310 nan 0.000 0.486 25 P HA 0.273 nan 4.420 nan 0.000 0.271 25 P C -0.956 176.358 177.300 0.023 0.000 1.216 25 P CA -0.260 62.854 63.100 0.023 0.000 0.771 25 P CB 0.448 32.162 31.700 0.022 0.000 0.864 26 V N 0.798 120.729 119.914 0.029 0.000 3.160 26 V HA 0.632 4.754 4.120 0.003 0.000 0.310 26 V C -0.749 175.375 176.094 0.051 0.000 1.181 26 V CA -1.079 61.240 62.300 0.032 0.000 1.047 26 V CB 2.197 34.031 31.823 0.018 0.000 1.068 26 V HN 0.243 nan 8.190 nan 0.000 0.441 27 I N 2.459 123.068 120.570 0.066 0.000 2.436 27 I HA 0.524 4.695 4.170 0.003 0.000 0.289 27 I C -1.163 174.998 176.117 0.072 0.000 1.010 27 I CA -0.581 60.767 61.300 0.079 0.000 1.098 27 I CB 1.930 39.994 38.000 0.107 0.000 1.266 27 I HN 0.420 nan 8.210 nan 0.000 0.434 28 I N 5.641 126.243 120.570 0.053 0.000 2.389 28 I HA 0.377 4.548 4.170 0.003 0.000 0.288 28 I C -0.208 175.860 176.117 -0.082 0.000 0.999 28 I CA -0.952 60.353 61.300 0.009 0.000 1.129 28 I CB 1.484 39.528 38.000 0.073 0.000 1.288 28 I HN 0.421 nan 8.210 nan 0.000 0.444 29 K N 6.936 127.127 120.400 -0.348 0.000 2.235 29 K HA 0.674 4.996 4.320 0.003 0.000 0.266 29 K C -1.063 175.388 176.600 -0.247 0.000 0.980 29 K CA -0.257 55.756 56.287 -0.457 0.000 0.849 29 K CB 0.935 32.725 32.500 -1.184 0.000 1.098 29 K HN 0.534 nan 8.250 nan 0.000 0.445 30 L N 2.815 123.983 121.223 -0.093 0.000 2.331 30 L HA 0.497 4.838 4.340 0.003 0.000 0.268 30 L C 0.382 177.233 176.870 -0.032 0.000 1.015 30 L CA -1.326 53.503 54.840 -0.019 0.000 0.807 30 L CB 1.097 43.212 42.059 0.094 0.000 1.293 30 L HN 0.509 nan 8.230 nan 0.000 0.451 31 K N 0.569 120.966 120.400 -0.005 0.000 2.485 31 K HA 0.151 4.472 4.320 0.003 0.000 0.277 31 K C 0.785 177.386 176.600 0.001 0.000 0.990 31 K CA 0.914 57.201 56.287 -0.000 0.000 0.994 31 K CB 0.141 32.646 32.500 0.009 0.000 0.906 31 K HN 0.906 nan 8.250 nan 0.000 0.488 32 G N 2.370 111.168 108.800 -0.004 0.000 2.136 32 G HA2 -0.293 3.668 3.960 0.003 0.000 0.242 32 G HA3 -0.293 3.668 3.960 0.003 0.000 0.242 32 G C 0.167 175.054 174.900 -0.020 0.000 0.989 32 G CA 0.345 45.441 45.100 -0.006 0.000 0.682 32 G HN 0.913 nan 8.290 nan 0.000 0.522 33 D N -1.660 118.722 120.400 -0.030 0.000 3.068 33 D HA -0.165 4.477 4.640 0.003 0.000 0.218 33 D C 0.806 177.056 176.300 -0.084 0.000 1.145 33 D CA 1.599 55.570 54.000 -0.049 0.000 0.896 33 D CB -0.629 40.151 40.800 -0.033 0.000 1.105 33 D HN 0.893 nan 8.370 nan 0.000 0.423 34 R N 0.731 121.178 120.500 -0.089 0.000 2.441 34 R HA 0.438 4.780 4.340 0.003 0.000 0.284 34 R C 0.248 176.407 176.300 -0.234 0.000 1.070 34 R CA -0.215 55.780 56.100 -0.175 0.000 1.047 34 R CB 1.147 31.376 30.300 -0.119 0.000 1.016 34 R HN 0.277 nan 8.270 nan 0.000 0.477 35 E N 2.856 122.826 120.200 -0.382 0.000 2.210 35 E HA 0.320 4.672 4.350 0.003 0.000 0.266 35 E C -1.458 174.823 176.600 -0.533 0.000 0.883 35 E CA -0.556 55.655 56.400 -0.315 0.000 0.761 35 E CB 0.954 30.546 29.700 -0.180 0.000 1.156 35 E HN 0.274 nan 8.360 nan 0.000 0.412 36 F N 2.462 122.382 119.950 -0.050 0.000 2.532 36 F HA 0.546 5.075 4.527 0.002 0.000 0.321 36 F C 0.165 175.952 175.800 -0.020 0.000 1.089 36 F CA -0.783 57.199 58.000 -0.030 0.000 0.926 36 F CB 1.878 40.861 39.000 -0.028 0.000 1.168 36 F HN 0.251 nan 8.300 nan 0.000 0.459 37 R N 1.443 122.042 120.500 0.166 0.000 2.621 37 R HA 0.852 5.194 4.340 0.003 0.000 0.292 37 R C -0.373 175.986 176.300 0.098 0.000 0.969 37 R CA -1.079 55.081 56.100 0.101 0.000 0.887 37 R CB 2.247 32.581 30.300 0.056 0.000 1.180 37 R HN 0.912 nan 8.270 nan 0.000 0.450 38 G N 0.540 109.383 108.800 0.072 0.000 2.428 38 G HA2 0.296 4.257 3.960 0.003 0.000 0.304 38 G HA3 0.296 4.257 3.960 0.003 0.000 0.304 38 G C -1.674 173.250 174.900 0.039 0.000 1.303 38 G CA -0.624 44.508 45.100 0.054 0.000 0.825 38 G HN 0.279 nan 8.290 nan 0.000 0.484 39 V N 0.926 120.860 119.914 0.032 0.000 2.406 39 V HA 0.419 4.541 4.120 0.003 0.000 0.272 39 V C 0.309 176.422 176.094 0.031 0.000 1.043 39 V CA -0.531 61.786 62.300 0.029 0.000 0.915 39 V CB 1.127 32.965 31.823 0.026 0.000 0.988 39 V HN 0.696 nan 8.190 nan 0.000 0.466 40 L N 6.804 128.046 121.223 0.033 0.000 2.418 40 L HA 0.293 4.635 4.340 0.003 0.000 0.274 40 L C 1.031 177.941 176.870 0.066 0.000 1.135 40 L CA 0.778 55.646 54.840 0.046 0.000 0.870 40 L CB 0.390 42.470 42.059 0.034 0.000 1.154 40 L HN 0.479 nan 8.230 nan 0.000 0.462 41 K N 2.221 122.664 120.400 0.072 0.000 2.350 41 K HA 0.321 4.642 4.320 0.003 0.000 0.196 41 K C 0.027 176.681 176.600 0.089 0.000 1.084 41 K CA 0.829 57.156 56.287 0.067 0.000 0.967 41 K CB 0.191 32.714 32.500 0.039 0.000 0.950 41 K HN 0.779 nan 8.250 nan 0.000 0.512 42 S N -0.560 115.217 115.700 0.128 0.000 2.595 42 S HA 0.718 5.190 4.470 0.003 0.000 0.270 42 S C -1.030 173.707 174.600 0.228 0.000 1.145 42 S CA -1.134 57.134 58.200 0.113 0.000 0.825 42 S CB 1.178 64.385 63.200 0.011 0.000 1.107 42 S HN 0.141 nan 8.310 nan 0.000 0.461 43 F N -0.920 119.029 119.950 -0.001 0.000 2.770 43 F HA 0.833 5.361 4.527 0.001 0.000 0.313 43 F C -1.781 174.018 175.800 -0.001 0.000 1.154 43 F CA -0.829 57.172 58.000 0.001 0.000 0.923 43 F CB 0.551 39.553 39.000 0.002 0.000 1.301 43 F HN 0.801 nan 8.300 nan 0.000 0.449 44 D N 1.367 121.791 120.400 0.040 0.000 2.533 44 D HA 0.314 4.956 4.640 0.003 0.000 0.247 44 D C 0.984 177.308 176.300 0.039 0.000 1.056 44 D CA -0.592 53.370 54.000 -0.064 0.000 1.054 44 D CB 0.949 41.734 40.800 -0.026 0.000 1.400 44 D HN 0.959 nan 8.370 nan 0.000 0.533 45 L N -1.570 119.586 121.223 -0.112 0.000 2.261 45 L HA -0.079 4.263 4.340 0.003 0.000 0.216 45 L C 0.941 177.743 176.870 -0.114 0.000 1.114 45 L CA 1.211 55.981 54.840 -0.116 0.000 0.777 45 L CB -0.855 41.083 42.059 -0.202 0.000 0.910 45 L HN 0.336 nan 8.230 nan 0.000 0.440 46 H N 0.875 119.984 119.070 0.064 0.000 2.547 46 H HA 0.171 4.728 4.556 0.003 0.000 0.266 46 H C 1.227 176.592 175.328 0.061 0.000 0.988 46 H CA 0.728 56.806 56.048 0.050 0.000 1.147 46 H CB 0.100 29.880 29.762 0.031 0.000 1.365 46 H HN 0.465 nan 8.280 nan 0.000 0.589 47 M N -0.438 119.272 119.600 0.184 0.000 2.899 47 M HA -0.219 4.263 4.480 0.003 0.000 0.195 47 M C -0.448 175.933 176.300 0.136 0.000 0.603 47 M CA 0.278 55.671 55.300 0.155 0.000 0.712 47 M CB -1.404 31.252 32.600 0.093 0.000 2.569 47 M HN 0.182 nan 8.290 nan 0.000 0.406 48 N N 2.330 121.121 118.700 0.153 0.000 2.454 48 N HA 0.540 5.282 4.740 0.003 0.000 0.254 48 N C -0.356 175.221 175.510 0.111 0.000 1.228 48 N CA 0.405 53.514 53.050 0.098 0.000 0.900 48 N CB 0.690 39.230 38.487 0.089 0.000 1.089 48 N HN 0.406 nan 8.380 nan 0.000 0.449 49 L N -1.753 119.511 121.223 0.067 0.000 2.518 49 L HA 0.668 5.010 4.340 0.003 0.000 0.257 49 L C -0.968 175.920 176.870 0.030 0.000 0.980 49 L CA -1.071 53.821 54.840 0.087 0.000 0.837 49 L CB 1.271 43.389 42.059 0.098 0.000 1.410 49 L HN 0.079 nan 8.230 nan 0.000 0.410 50 V N 2.548 122.488 119.914 0.043 0.000 2.459 50 V HA 0.600 4.722 4.120 0.003 0.000 0.295 50 V C -0.103 175.998 176.094 0.013 0.000 1.029 50 V CA -0.359 61.947 62.300 0.010 0.000 0.874 50 V CB 1.597 33.428 31.823 0.013 0.000 0.985 50 V HN 0.676 nan 8.190 nan 0.000 0.438 51 L N 4.144 125.360 121.223 -0.013 0.000 2.334 51 L HA 0.648 4.990 4.340 0.003 0.000 0.273 51 L C -0.335 176.536 176.870 0.002 0.000 1.013 51 L CA -0.732 54.109 54.840 0.001 0.000 0.816 51 L CB 1.997 44.052 42.059 -0.006 0.000 1.278 51 L HN 0.536 nan 8.230 nan 0.000 0.431 52 N N 0.454 119.162 118.700 0.014 0.000 2.443 52 N HA 0.233 4.975 4.740 0.003 0.000 0.293 52 N C -0.656 174.867 175.510 0.021 0.000 1.159 52 N CA -0.460 52.598 53.050 0.014 0.000 0.904 52 N CB 1.158 39.654 38.487 0.015 0.000 1.214 52 N HN 0.501 nan 8.380 nan 0.000 0.513 53 D N -1.065 119.348 120.400 0.022 0.000 2.708 53 D HA -0.177 4.465 4.640 0.003 0.000 0.236 53 D C -0.515 175.809 176.300 0.040 0.000 1.146 53 D CA 0.627 54.644 54.000 0.027 0.000 0.662 53 D CB -1.034 39.780 40.800 0.024 0.000 1.059 53 D HN 0.591 nan 8.370 nan 0.000 0.428 54 A N 0.399 123.248 122.820 0.047 0.000 2.340 54 A HA 0.509 4.830 4.320 0.003 0.000 0.268 54 A C 0.508 178.155 177.584 0.106 0.000 1.100 54 A CA -0.085 52.001 52.037 0.081 0.000 0.803 54 A CB 0.980 20.028 19.000 0.080 0.000 1.043 54 A HN 0.165 nan 8.150 nan 0.000 0.488 55 E N 0.298 120.578 120.200 0.133 0.000 2.317 55 E HA 0.400 4.752 4.350 0.003 0.000 0.270 55 E C -1.097 175.569 176.600 0.110 0.000 0.885 55 E CA -0.636 55.825 56.400 0.102 0.000 0.760 55 E CB 2.305 32.034 29.700 0.048 0.000 1.227 55 E HN 0.750 nan 8.360 nan 0.000 0.434 56 E N 2.642 122.855 120.200 0.021 0.000 2.191 56 E HA 0.377 4.729 4.350 0.003 0.000 0.278 56 E C -1.340 175.147 176.600 -0.190 0.000 0.972 56 E CA -0.628 55.634 56.400 -0.231 0.000 0.804 56 E CB 0.857 30.371 29.700 -0.309 0.000 1.110 56 E HN 0.277 nan 8.360 nan 0.000 0.394 57 L N 3.535 124.611 121.223 -0.244 0.000 2.325 57 L HA 0.459 4.801 4.340 0.003 0.000 0.278 57 L C -0.417 176.355 176.870 -0.164 0.000 1.023 57 L CA -0.228 54.520 54.840 -0.153 0.000 0.811 57 L CB 1.847 43.844 42.059 -0.104 0.000 1.249 57 L HN 0.594 nan 8.230 nan 0.000 0.431 58 E N 1.360 121.496 120.200 -0.106 0.000 2.278 58 E HA 0.167 4.519 4.350 0.003 0.000 0.272 58 E C -1.207 175.361 176.600 -0.054 0.000 0.890 58 E CA -0.526 55.823 56.400 -0.085 0.000 0.770 58 E CB 1.638 31.290 29.700 -0.080 0.000 1.212 58 E HN 0.621 nan 8.360 nan 0.000 0.415 59 D N 2.557 122.931 120.400 -0.043 0.000 2.689 59 D HA -0.208 4.434 4.640 0.003 0.000 0.237 59 D C 0.617 176.902 176.300 -0.025 0.000 1.148 59 D CA 1.720 55.703 54.000 -0.028 0.000 0.656 59 D CB -0.990 39.796 40.800 -0.024 0.000 1.050 59 D HN 0.920 nan 8.370 nan 0.000 0.426 60 G N -0.043 108.741 108.800 -0.027 0.000 2.198 60 G HA2 -0.325 3.636 3.960 0.003 0.000 0.260 60 G HA3 -0.325 3.636 3.960 0.003 0.000 0.260 60 G C 0.061 174.948 174.900 -0.021 0.000 1.025 60 G CA 0.645 45.733 45.100 -0.020 0.000 0.769 60 G HN 0.740 nan 8.290 nan 0.000 0.507 61 E N -0.919 119.263 120.200 -0.031 0.000 2.366 61 E HA 0.458 4.810 4.350 0.003 0.000 0.278 61 E C -0.185 176.393 176.600 -0.036 0.000 0.923 61 E CA -0.919 55.465 56.400 -0.027 0.000 0.761 61 E CB 2.026 31.713 29.700 -0.022 0.000 1.231 61 E HN 0.159 nan 8.360 nan 0.000 0.443 62 V N 3.623 123.521 119.914 -0.026 0.000 2.403 62 V HA 0.018 4.140 4.120 0.003 0.000 0.265 62 V C 1.365 177.443 176.094 -0.026 0.000 1.034 62 V CA 0.915 63.199 62.300 -0.026 0.000 1.036 62 V CB 0.260 32.078 31.823 -0.009 0.000 1.032 62 V HN 0.857 nan 8.190 nan 0.000 0.478 63 T N 2.040 116.570 114.554 -0.040 0.000 3.081 63 T HA 0.197 4.549 4.350 0.003 0.000 0.250 63 T C 0.656 175.347 174.700 -0.013 0.000 1.100 63 T CA -0.002 62.080 62.100 -0.031 0.000 1.038 63 T CB 0.307 69.146 68.868 -0.048 0.000 0.962 63 T HN 0.537 nan 8.240 nan 0.000 0.516 64 R N -0.027 120.471 120.500 -0.003 0.000 2.633 64 R HA 0.434 4.776 4.340 0.003 0.000 0.255 64 R C -1.991 174.334 176.300 0.042 0.000 1.106 64 R CA -0.621 55.493 56.100 0.023 0.000 0.959 64 R CB 1.574 31.898 30.300 0.039 0.000 1.259 64 R HN 0.068 nan 8.270 nan 0.000 0.453 65 R N 3.773 124.298 120.500 0.041 0.000 2.255 65 R HA 0.363 4.704 4.340 0.003 0.000 0.326 65 R C 0.562 176.895 176.300 0.055 0.000 0.986 65 R CA -0.083 56.045 56.100 0.046 0.000 0.847 65 R CB 1.006 31.325 30.300 0.031 0.000 1.111 65 R HN 0.576 nan 8.270 nan 0.000 0.452 66 L N 2.605 123.869 121.223 0.069 0.000 2.609 66 L HA 0.300 4.641 4.340 0.003 0.000 0.230 66 L C 1.328 178.216 176.870 0.031 0.000 1.087 66 L CA 0.507 55.381 54.840 0.057 0.000 0.874 66 L CB 0.149 42.252 42.059 0.073 0.000 1.114 66 L HN 1.051 nan 8.230 nan 0.000 0.488 67 G N 0.571 109.390 108.800 0.031 0.000 2.536 67 G HA2 -0.302 3.659 3.960 0.003 0.000 0.280 67 G HA3 -0.302 3.659 3.960 0.003 0.000 0.280 67 G C 0.114 175.020 174.900 0.011 0.000 1.152 67 G CA 0.056 45.167 45.100 0.019 0.000 0.970 67 G HN 0.122 nan 8.290 nan 0.000 0.549 68 T N 0.707 115.262 114.554 0.002 0.000 2.832 68 T HA 0.523 4.874 4.350 0.003 0.000 0.296 68 T C -0.228 174.457 174.700 -0.025 0.000 0.968 68 T CA 0.613 62.708 62.100 -0.008 0.000 1.107 68 T CB 1.516 70.380 68.868 -0.006 0.000 0.916 68 T HN 1.550 nan 8.240 nan 0.000 0.517 69 V N 4.968 124.855 119.914 -0.045 0.000 2.808 69 V HA 0.657 4.778 4.120 0.003 0.000 0.308 69 V C -1.595 174.444 176.094 -0.092 0.000 1.099 69 V CA -1.080 61.169 62.300 -0.085 0.000 0.920 69 V CB 2.072 33.808 31.823 -0.146 0.000 1.014 69 V HN 0.719 nan 8.190 nan 0.000 0.425 70 L N 7.647 128.817 121.223 -0.088 0.000 2.265 70 L HA 0.664 5.006 4.340 0.003 0.000 0.289 70 L C -0.661 176.144 176.870 -0.108 0.000 1.033 70 L CA 0.250 55.047 54.840 -0.072 0.000 0.814 70 L CB 0.931 42.964 42.059 -0.044 0.000 1.203 70 L HN 0.605 nan 8.230 nan 0.000 0.423 71 I N 5.232 125.732 120.570 -0.117 0.000 2.336 71 I HA 0.400 4.572 4.170 0.003 0.000 0.292 71 I C 0.461 176.541 176.117 -0.062 0.000 0.991 71 I CA -0.624 60.593 61.300 -0.139 0.000 1.227 71 I CB 1.022 38.910 38.000 -0.188 0.000 1.366 71 I HN 0.533 nan 8.210 nan 0.000 0.466 72 R N 3.635 124.104 120.500 -0.052 0.000 2.442 72 R HA 0.121 4.463 4.340 0.003 0.000 0.291 72 R C 1.328 177.626 176.300 -0.004 0.000 1.069 72 R CA 0.113 56.199 56.100 -0.023 0.000 1.022 72 R CB 0.949 31.231 30.300 -0.029 0.000 0.976 72 R HN 0.927 nan 8.270 nan 0.000 0.443 73 G N 2.099 110.916 108.800 0.027 0.000 2.462 73 G HA2 -0.309 3.652 3.960 0.003 0.000 0.220 73 G HA3 -0.309 3.652 3.960 0.003 0.000 0.220 73 G C 0.970 175.891 174.900 0.035 0.000 1.121 73 G CA 0.812 45.941 45.100 0.048 0.000 0.758 73 G HN 0.692 nan 8.290 nan 0.000 0.559 74 D N 0.384 120.796 120.400 0.019 0.000 2.309 74 D HA -0.056 4.586 4.640 0.003 0.000 0.212 74 D C 1.954 178.262 176.300 0.013 0.000 0.968 74 D CA 0.719 54.727 54.000 0.014 0.000 0.882 74 D CB -0.068 40.730 40.800 -0.004 0.000 0.918 74 D HN 0.255 nan 8.370 nan 0.000 0.503 75 N N -0.260 118.445 118.700 0.009 0.000 2.280 75 N HA 0.064 4.805 4.740 0.003 0.000 0.192 75 N C 0.077 175.593 175.510 0.011 0.000 1.109 75 N CA 0.045 53.102 53.050 0.011 0.000 0.855 75 N CB 0.961 39.454 38.487 0.011 0.000 0.974 75 N HN 0.308 nan 8.380 nan 0.000 0.482 76 I N 1.159 121.735 120.570 0.011 0.000 2.441 76 I HA 0.028 4.199 4.170 0.003 0.000 0.287 76 I C 1.456 177.575 176.117 0.003 0.000 1.049 76 I CA -0.285 61.015 61.300 0.000 0.000 1.381 76 I CB 1.639 39.644 38.000 0.009 0.000 1.409 76 I HN -0.237 nan 8.210 nan 0.000 0.523 77 V N 6.412 126.307 119.914 -0.031 0.000 2.374 77 V HA -0.047 4.074 4.120 0.003 0.000 0.241 77 V C -0.161 175.994 176.094 0.102 0.000 1.034 77 V CA 1.001 63.308 62.300 0.012 0.000 1.037 77 V CB -0.337 31.471 31.823 -0.025 0.000 0.682 77 V HN 0.788 nan 8.190 nan 0.000 0.463 78 Y N -2.214 118.097 120.300 0.019 0.000 2.609 78 Y HA 0.786 5.338 4.550 0.002 0.000 0.336 78 Y C -1.325 174.579 175.900 0.007 0.000 1.129 78 Y CA -2.387 55.718 58.100 0.008 0.000 1.040 78 Y CB 0.995 39.457 38.460 0.003 0.000 1.310 78 Y HN -0.031 nan 8.280 nan 0.000 0.460 79 I N 2.442 123.173 120.570 0.268 0.000 2.545 79 I HA 0.667 4.838 4.170 0.003 0.000 0.292 79 I C -0.584 175.635 176.117 0.170 0.000 1.040 79 I CA -0.674 60.726 61.300 0.167 0.000 1.068 79 I CB 2.263 40.288 38.000 0.042 0.000 1.251 79 I HN 0.770 nan 8.210 nan 0.000 0.424 80 S N 6.351 122.144 115.700 0.156 0.000 2.588 80 S HA 0.731 5.203 4.470 0.003 0.000 0.275 80 S C -2.830 171.799 174.600 0.047 0.000 1.130 80 S CA -1.386 56.862 58.200 0.080 0.000 0.855 80 S CB 2.157 65.409 63.200 0.086 0.000 1.116 80 S HN 0.203 nan 8.310 nan 0.000 0.472 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P CA 0.000 63.108 63.100 0.013 0.000 0.000 81 P CB 0.000 31.700 31.700 0.000 0.000 0.000