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 3i55_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.686 176.600 0.143 0.000 1.382 7 E CA 0.000 56.516 56.400 0.193 0.000 0.976 7 E CB 0.000 29.791 29.700 0.151 0.000 0.812 8 R N 1.463 122.089 120.500 0.210 0.000 2.747 8 R HA 0.640 4.980 4.340 0.000 0.000 0.272 8 R C -1.899 174.509 176.300 0.181 0.000 1.032 8 R CA -0.792 55.398 56.100 0.150 0.000 0.896 8 R CB 1.401 31.752 30.300 0.085 0.000 1.253 8 R HN 0.186 nan 8.270 nan 0.000 0.461 9 V N 2.164 122.147 119.914 0.115 0.000 2.357 9 V HA 0.424 4.544 4.120 0.000 0.000 0.284 9 V C -0.418 175.720 176.094 0.074 0.000 1.018 9 V CA -0.593 61.758 62.300 0.085 0.000 0.841 9 V CB 1.450 33.301 31.823 0.046 0.000 0.991 9 V HN 0.514 nan 8.190 nan 0.000 0.437 10 V N 3.552 123.507 119.914 0.068 0.000 2.769 10 V HA 0.514 4.634 4.120 0.000 0.000 0.312 10 V C 0.307 176.365 176.094 -0.061 0.000 1.058 10 V CA -0.538 61.776 62.300 0.024 0.000 0.952 10 V CB 2.330 34.197 31.823 0.073 0.000 1.019 10 V HN 0.833 nan 8.190 nan 0.000 0.445 11 T N 5.390 119.897 114.554 -0.078 0.000 2.753 11 T HA 0.499 4.849 4.350 0.000 0.000 0.297 11 T C -0.227 174.363 174.700 -0.184 0.000 0.981 11 T CA -0.173 61.869 62.100 -0.097 0.000 0.956 11 T CB 0.152 68.993 68.868 -0.045 0.000 0.936 11 T HN 0.303 nan 8.240 nan 0.000 0.463 12 I N 6.947 127.365 120.570 -0.253 0.000 2.304 12 I HA 0.300 4.470 4.170 0.000 0.000 0.291 12 I C -2.116 173.918 176.117 -0.139 0.000 1.018 12 I CA -3.218 57.872 61.300 -0.350 0.000 1.260 12 I CB 0.784 38.550 38.000 -0.390 0.000 1.390 12 I HN 0.283 nan 8.210 nan 0.000 0.475 13 P HA 0.318 nan 4.420 nan 0.000 0.284 13 P C -0.263 177.036 177.300 -0.002 0.000 1.253 13 P CA -0.401 62.693 63.100 -0.010 0.000 0.800 13 P CB 1.786 33.502 31.700 0.027 0.000 0.961 14 L N 3.131 124.344 121.223 -0.016 0.000 3.202 14 L HA 0.314 4.654 4.340 0.000 0.000 0.278 14 L C 1.815 178.674 176.870 -0.018 0.000 1.268 14 L CA -0.308 54.521 54.840 -0.019 0.000 1.034 14 L CB -0.263 41.771 42.059 -0.041 0.000 1.407 14 L HN 0.299 nan 8.230 nan 0.000 0.581 15 R N -2.149 118.347 120.500 -0.007 0.000 2.339 15 R HA -0.010 4.330 4.340 0.000 0.000 0.199 15 R C 0.233 176.529 176.300 -0.006 0.000 1.018 15 R CA 0.668 56.764 56.100 -0.008 0.000 1.036 15 R CB -0.283 30.017 30.300 -0.001 0.000 0.899 15 R HN 0.130 nan 8.270 nan 0.000 0.473 16 D N 0.909 121.307 120.400 -0.004 0.000 2.389 16 D HA 0.141 4.781 4.640 0.000 0.000 0.206 16 D C 1.337 177.627 176.300 -0.016 0.000 1.055 16 D CA 0.611 54.609 54.000 -0.003 0.000 0.856 16 D CB 0.475 41.280 40.800 0.009 0.000 0.957 16 D HN 0.355 nan 8.370 nan 0.000 0.509 17 A N 0.382 123.185 122.820 -0.028 0.000 2.239 17 A HA -0.056 4.264 4.320 0.000 0.000 0.209 17 A C 1.812 179.366 177.584 -0.051 0.000 1.171 17 A CA 0.475 52.483 52.037 -0.048 0.000 0.768 17 A CB -0.309 18.649 19.000 -0.070 0.000 0.790 17 A HN 0.074 nan 8.150 nan 0.000 0.478 18 R N -0.943 119.536 120.500 -0.035 0.000 2.246 18 R HA 0.147 4.487 4.340 0.000 0.000 0.199 18 R C 2.065 178.352 176.300 -0.022 0.000 0.984 18 R CA 0.727 56.809 56.100 -0.030 0.000 1.015 18 R CB -0.093 30.194 30.300 -0.021 0.000 0.930 18 R HN 0.452 nan 8.270 nan 0.000 0.475 19 A N 1.098 123.906 122.820 -0.020 0.000 2.066 19 A HA -0.079 4.241 4.320 0.000 0.000 0.218 19 A C 0.834 178.407 177.584 -0.018 0.000 1.157 19 A CA 0.490 52.518 52.037 -0.014 0.000 0.670 19 A CB 0.014 19.008 19.000 -0.010 0.000 0.804 19 A HN 0.151 nan 8.150 nan 0.000 0.453 20 E N 0.942 121.123 120.200 -0.031 0.000 2.277 20 E HA 0.357 4.707 4.350 0.000 0.000 0.274 20 E C -2.536 174.037 176.600 -0.045 0.000 1.022 20 E CA -2.707 53.667 56.400 -0.043 0.000 0.853 20 E CB 0.799 30.459 29.700 -0.067 0.000 1.086 20 E HN 0.121 nan 8.360 nan 0.000 0.397 21 P HA -0.075 nan 4.420 nan 0.000 0.262 21 P C -0.117 177.163 177.300 -0.033 0.000 1.182 21 P CA 0.164 63.269 63.100 0.007 0.000 0.761 21 P CB 0.609 32.358 31.700 0.081 0.000 0.795 22 N N 1.996 120.707 118.700 0.019 0.000 2.247 22 N HA -0.195 4.545 4.740 0.000 0.000 0.189 22 N C 1.482 176.991 175.510 -0.001 0.000 1.009 22 N CA 1.221 54.270 53.050 -0.002 0.000 0.872 22 N CB -0.512 37.986 38.487 0.018 0.000 0.980 22 N HN 0.691 nan 8.380 nan 0.000 0.436 23 H N -0.429 118.617 119.070 -0.040 0.000 2.547 23 H HA 0.215 4.771 4.556 0.000 0.000 0.274 23 H C 0.114 175.413 175.328 -0.048 0.000 1.024 23 H CA 0.336 56.362 56.048 -0.037 0.000 1.155 23 H CB 0.091 29.844 29.762 -0.015 0.000 1.344 23 H HN 0.121 nan 8.280 nan 0.000 0.598 24 K N 0.339 120.491 120.400 -0.415 0.000 2.586 24 K HA 0.229 4.549 4.320 0.000 0.000 0.198 24 K C 1.504 177.936 176.600 -0.279 0.000 1.170 24 K CA -0.284 55.775 56.287 -0.379 0.000 1.069 24 K CB 0.904 33.135 32.500 -0.448 0.000 0.944 24 K HN 0.004 nan 8.250 nan 0.000 0.572 25 R N 1.134 121.487 120.500 -0.244 0.000 2.103 25 R HA -0.159 4.181 4.340 0.000 0.000 0.242 25 R C 2.217 178.338 176.300 -0.298 0.000 1.142 25 R CA 1.783 57.753 56.100 -0.217 0.000 0.960 25 R CB -0.427 29.769 30.300 -0.173 0.000 0.858 25 R HN 0.220 nan 8.270 nan 0.000 0.439 26 A N 1.982 124.510 122.820 -0.487 0.000 1.849 26 A HA -0.289 4.031 4.320 0.000 0.000 0.217 26 A C 1.602 178.885 177.584 -0.503 0.000 1.202 26 A CA 2.315 53.877 52.037 -0.792 0.000 0.629 26 A CB -0.874 17.059 19.000 -1.777 0.000 0.834 26 A HN 0.331 nan 8.150 nan 0.000 0.447 27 D N -0.473 119.727 120.400 -0.333 0.000 2.127 27 D HA -0.229 4.411 4.640 0.000 0.000 0.190 27 D C 1.893 178.171 176.300 -0.036 0.000 1.000 27 D CA 1.915 55.904 54.000 -0.018 0.000 0.839 27 D CB -0.243 40.574 40.800 0.028 0.000 0.955 27 D HN 0.421 nan 8.370 nan 0.000 0.446 28 K N 0.918 121.269 120.400 -0.083 0.000 2.074 28 K HA -0.106 4.214 4.320 0.000 0.000 0.209 28 K C 1.829 178.399 176.600 -0.050 0.000 1.048 28 K CA 1.558 57.811 56.287 -0.057 0.000 0.926 28 K CB -0.770 31.688 32.500 -0.071 0.000 0.713 28 K HN 0.138 nan 8.250 nan 0.000 0.444 29 A N 0.476 123.243 122.820 -0.089 0.000 1.859 29 A HA -0.258 4.062 4.320 0.000 0.000 0.217 29 A C 2.201 179.767 177.584 -0.030 0.000 1.198 29 A CA 2.438 54.430 52.037 -0.075 0.000 0.629 29 A CB -0.766 18.157 19.000 -0.128 0.000 0.830 29 A HN 0.410 nan 8.150 nan 0.000 0.446 30 M N -0.062 119.535 119.600 -0.006 0.000 2.088 30 M HA -0.188 4.292 4.480 0.000 0.000 0.256 30 M C 1.949 178.267 176.300 0.030 0.000 1.071 30 M CA 1.706 57.032 55.300 0.044 0.000 1.097 30 M CB -0.836 31.835 32.600 0.118 0.000 1.315 30 M HN 0.488 nan 8.290 nan 0.000 0.406 31 I N -0.835 119.750 120.570 0.025 0.000 2.069 31 I HA -0.400 3.770 4.170 0.000 0.000 0.237 31 I C 2.207 178.340 176.117 0.027 0.000 1.053 31 I CA 1.590 62.904 61.300 0.023 0.000 1.311 31 I CB -0.766 37.243 38.000 0.016 0.000 1.030 31 I HN 0.297 nan 8.210 nan 0.000 0.398 32 L N 0.409 121.646 121.223 0.023 0.000 2.085 32 L HA -0.311 4.029 4.340 0.000 0.000 0.218 32 L C 2.533 179.445 176.870 0.070 0.000 1.080 32 L CA 1.728 56.594 54.840 0.043 0.000 0.776 32 L CB -0.641 41.434 42.059 0.026 0.000 0.891 32 L HN 0.297 nan 8.230 nan 0.000 0.437 33 I N -0.754 119.836 120.570 0.034 0.000 2.072 33 I HA -0.334 3.836 4.170 0.000 0.000 0.235 33 I C 2.805 178.950 176.117 0.047 0.000 1.058 33 I CA 1.407 62.718 61.300 0.018 0.000 1.320 33 I CB -0.440 37.548 38.000 -0.019 0.000 1.047 33 I HN 0.240 nan 8.210 nan 0.000 0.397 34 R N 1.012 121.526 120.500 0.024 0.000 2.185 34 R HA -0.223 4.117 4.340 0.000 0.000 0.247 34 R C 2.003 178.330 176.300 0.044 0.000 1.159 34 R CA 1.724 57.834 56.100 0.017 0.000 0.988 34 R CB -0.114 30.192 30.300 0.010 0.000 0.871 34 R HN 0.499 nan 8.270 nan 0.000 0.458 35 E N -0.987 119.254 120.200 0.068 0.000 2.033 35 E HA -0.199 4.151 4.350 0.000 0.000 0.189 35 E C 1.950 178.629 176.600 0.130 0.000 0.979 35 E CA 0.720 57.166 56.400 0.076 0.000 0.802 35 E CB -0.417 29.321 29.700 0.063 0.000 0.763 35 E HN 0.468 nan 8.360 nan 0.000 0.449 36 H N 1.863 120.978 119.070 0.075 0.000 2.289 36 H HA -0.136 4.420 4.556 0.000 0.000 0.296 36 H C 2.194 177.663 175.328 0.236 0.000 1.091 36 H CA 1.496 57.643 56.048 0.164 0.000 1.274 36 H CB -0.268 29.549 29.762 0.091 0.000 1.364 36 H HN 0.079 nan 8.280 nan 0.000 0.490 37 L N 0.247 121.674 121.223 0.338 0.000 1.970 37 L HA -0.186 4.154 4.340 0.000 0.000 0.212 37 L C 3.205 180.184 176.870 0.182 0.000 1.071 37 L CA 1.265 56.206 54.840 0.169 0.000 0.751 37 L CB -0.902 41.083 42.059 -0.123 0.000 0.889 37 L HN 0.277 nan 8.230 nan 0.000 0.432 38 A N 0.145 123.022 122.820 0.094 0.000 1.971 38 A HA -0.331 3.989 4.320 0.000 0.000 0.222 38 A C 2.386 180.030 177.584 0.100 0.000 1.182 38 A CA 2.546 54.631 52.037 0.079 0.000 0.649 38 A CB -0.628 18.396 19.000 0.039 0.000 0.818 38 A HN 0.483 nan 8.150 nan 0.000 0.458 39 K N -1.479 118.974 120.400 0.088 0.000 1.991 39 K HA -0.154 4.166 4.320 0.000 0.000 0.207 39 K C 1.889 178.468 176.600 -0.036 0.000 1.045 39 K CA 1.281 57.551 56.287 -0.029 0.000 0.937 39 K CB -0.421 31.982 32.500 -0.161 0.000 0.720 39 K HN 0.646 nan 8.250 nan 0.000 0.438 40 H N -1.279 117.861 119.070 0.117 0.000 2.521 40 H HA -0.059 4.497 4.556 0.000 0.000 0.286 40 H C 0.718 176.154 175.328 0.180 0.000 1.034 40 H CA 0.925 57.068 56.048 0.158 0.000 1.278 40 H CB 0.224 30.133 29.762 0.246 0.000 1.386 40 H HN 0.223 nan 8.280 nan 0.000 0.567 41 F N 0.264 120.277 119.950 0.105 0.000 2.654 41 F HA 0.170 4.697 4.527 0.000 0.000 0.303 41 F C 0.756 176.569 175.800 0.021 0.000 1.099 41 F CA -0.418 57.620 58.000 0.064 0.000 1.270 41 F CB 0.302 39.340 39.000 0.063 0.000 1.024 41 F HN -0.255 nan 8.300 nan 0.000 0.548 42 S N 0.833 116.613 115.700 0.133 0.000 3.436 42 S HA -0.092 4.378 4.470 0.000 0.000 0.393 42 S C -0.242 174.397 174.600 0.064 0.000 0.914 42 S CA 0.260 58.494 58.200 0.057 0.000 1.317 42 S CB -1.454 61.756 63.200 0.016 0.000 0.920 42 S HN 0.106 nan 8.310 nan 0.000 0.564 43 V N 0.824 120.779 119.914 0.069 0.000 3.206 43 V HA 0.419 4.539 4.120 0.000 0.000 0.305 43 V C -0.564 175.543 176.094 0.022 0.000 1.257 43 V CA -1.232 61.093 62.300 0.041 0.000 1.057 43 V CB 2.108 33.958 31.823 0.046 0.000 1.075 43 V HN 0.415 nan 8.190 nan 0.000 0.443 44 D N 1.126 121.529 120.400 0.004 0.000 2.304 44 D HA 0.230 4.870 4.640 0.000 0.000 0.250 44 D C 0.943 177.240 176.300 -0.004 0.000 1.107 44 D CA -0.181 53.818 54.000 -0.001 0.000 0.885 44 D CB 1.629 42.425 40.800 -0.007 0.000 1.192 44 D HN 0.645 nan 8.370 nan 0.000 0.436 45 E N 0.927 121.127 120.200 -0.000 0.000 2.331 45 E HA -0.197 4.153 4.350 0.000 0.000 0.199 45 E C 0.338 176.933 176.600 -0.009 0.000 1.008 45 E CA 1.013 57.412 56.400 -0.001 0.000 0.843 45 E CB 0.021 29.725 29.700 0.006 0.000 0.761 45 E HN 0.454 nan 8.360 nan 0.000 0.507 46 D N 0.764 121.158 120.400 -0.010 0.000 2.277 46 D HA -0.025 4.615 4.640 0.000 0.000 0.208 46 D C 1.605 177.892 176.300 -0.023 0.000 0.962 46 D CA 0.962 54.954 54.000 -0.013 0.000 0.865 46 D CB 0.089 40.883 40.800 -0.011 0.000 0.939 46 D HN 0.207 nan 8.370 nan 0.000 0.510 47 A N 0.323 123.125 122.820 -0.029 0.000 2.195 47 A HA 0.176 4.496 4.320 0.000 0.000 0.210 47 A C 0.836 178.382 177.584 -0.064 0.000 1.165 47 A CA -0.106 51.903 52.037 -0.047 0.000 0.806 47 A CB 0.212 19.183 19.000 -0.049 0.000 0.847 47 A HN 0.069 nan 8.150 nan 0.000 0.482 48 V N 1.677 121.560 119.914 -0.052 0.000 2.508 48 V HA 0.221 4.341 4.120 0.000 0.000 0.281 48 V C 0.527 176.586 176.094 -0.059 0.000 1.041 48 V CA -0.244 62.016 62.300 -0.068 0.000 1.016 48 V CB 0.819 32.608 31.823 -0.057 0.000 0.984 48 V HN 0.500 nan 8.190 nan 0.000 0.478 49 R N 5.933 126.391 120.500 -0.069 0.000 2.337 49 R HA 0.506 4.846 4.340 0.000 0.000 0.319 49 R C -1.396 174.878 176.300 -0.043 0.000 0.954 49 R CA -0.650 55.422 56.100 -0.046 0.000 0.840 49 R CB 0.914 31.191 30.300 -0.039 0.000 1.164 49 R HN 0.695 nan 8.270 nan 0.000 0.472 50 L N 3.509 124.713 121.223 -0.031 0.000 2.292 50 L HA 0.264 4.604 4.340 0.000 0.000 0.284 50 L C 0.131 176.992 176.870 -0.015 0.000 1.065 50 L CA -0.691 54.133 54.840 -0.027 0.000 0.806 50 L CB 1.338 43.388 42.059 -0.016 0.000 1.175 50 L HN 0.620 nan 8.230 nan 0.000 0.431 51 D N 4.190 124.582 120.400 -0.013 0.000 2.304 51 D HA 0.186 4.826 4.640 0.000 0.000 0.250 51 D C -1.661 174.636 176.300 -0.004 0.000 1.107 51 D CA -1.585 52.411 54.000 -0.006 0.000 0.885 51 D CB 1.621 42.419 40.800 -0.002 0.000 1.192 51 D HN 0.169 nan 8.370 nan 0.000 0.436 52 P HA -0.318 nan 4.420 nan 0.000 0.222 52 P C 1.288 178.590 177.300 0.004 0.000 1.155 52 P CA 2.158 65.253 63.100 -0.009 0.000 0.890 52 P CB -0.063 31.625 31.700 -0.019 0.000 0.790 53 S N -0.621 115.082 115.700 0.004 0.000 2.378 53 S HA -0.272 4.198 4.470 0.000 0.000 0.229 53 S C 1.886 176.498 174.600 0.020 0.000 1.052 53 S CA 1.994 60.200 58.200 0.010 0.000 1.084 53 S CB -1.918 61.285 63.200 0.005 0.000 0.950 53 S HN 0.146 nan 8.310 nan 0.000 0.440 54 I N 2.451 123.030 120.570 0.016 0.000 2.286 54 I HA -0.178 3.992 4.170 0.000 0.000 0.248 54 I C 2.805 178.961 176.117 0.065 0.000 1.115 54 I CA 1.611 62.924 61.300 0.022 0.000 1.392 54 I CB -0.733 37.270 38.000 0.004 0.000 1.065 54 I HN 0.369 nan 8.210 nan 0.000 0.418 55 N N 1.314 120.058 118.700 0.074 0.000 2.062 55 N HA -0.204 4.536 4.740 0.000 0.000 0.191 55 N C 1.777 177.406 175.510 0.197 0.000 1.042 55 N CA 1.647 54.782 53.050 0.142 0.000 0.845 55 N CB -0.068 38.442 38.487 0.038 0.000 1.024 55 N HN 0.175 nan 8.380 nan 0.000 0.424 56 E N -0.114 120.143 120.200 0.095 0.000 2.118 56 E HA -0.110 4.240 4.350 0.000 0.000 0.195 56 E C 1.871 178.546 176.600 0.125 0.000 0.992 56 E CA 1.315 57.775 56.400 0.101 0.000 0.804 56 E CB -0.354 29.372 29.700 0.043 0.000 0.741 56 E HN 0.493 nan 8.360 nan 0.000 0.458 57 A N 0.881 123.754 122.820 0.089 0.000 1.892 57 A HA -0.228 4.092 4.320 0.000 0.000 0.218 57 A C 2.349 179.972 177.584 0.064 0.000 1.188 57 A CA 2.175 54.248 52.037 0.059 0.000 0.631 57 A CB -0.933 18.086 19.000 0.032 0.000 0.822 57 A HN 0.340 nan 8.150 nan 0.000 0.447 58 A N -1.776 121.099 122.820 0.092 0.000 1.854 58 A HA -0.056 4.264 4.320 0.000 0.000 0.214 58 A C 1.798 179.376 177.584 -0.010 0.000 1.192 58 A CA 1.228 53.275 52.037 0.016 0.000 0.611 58 A CB -0.872 18.124 19.000 -0.007 0.000 0.832 58 A HN 0.708 nan 8.150 nan 0.000 0.442 59 W N 0.250 121.541 121.300 -0.015 0.000 2.961 59 W HA 0.299 4.959 4.660 -0.000 0.000 0.240 59 W C 2.281 178.795 176.519 -0.009 0.000 1.305 59 W CA 0.183 57.520 57.345 -0.012 0.000 1.465 59 W CB -0.342 29.112 29.460 -0.011 0.000 1.135 59 W HN 0.452 nan 8.180 nan 0.000 0.688 60 A N 1.213 124.130 122.820 0.162 0.000 1.896 60 A HA -0.244 4.076 4.320 0.000 0.000 0.220 60 A C 1.903 179.531 177.584 0.073 0.000 1.206 60 A CA 1.579 53.675 52.037 0.098 0.000 0.647 60 A CB -0.584 18.449 19.000 0.056 0.000 0.828 60 A HN 0.349 nan 8.150 nan 0.000 0.455 61 R N -0.672 119.851 120.500 0.038 0.000 2.568 61 R HA 0.382 4.722 4.340 0.000 0.000 0.288 61 R C 0.777 177.088 176.300 0.019 0.000 1.077 61 R CA 0.371 56.484 56.100 0.021 0.000 1.102 61 R CB -0.355 29.943 30.300 -0.004 0.000 1.278 61 R HN 0.788 nan 8.270 nan 0.000 0.560 62 G N 1.022 109.856 108.800 0.057 0.000 2.472 62 G HA2 -0.271 3.689 3.960 0.000 0.000 0.205 62 G HA3 -0.271 3.689 3.960 0.000 0.000 0.205 62 G C -0.223 174.659 174.900 -0.030 0.000 1.270 62 G CA -0.300 44.838 45.100 0.062 0.000 0.974 62 G HN 0.317 nan 8.290 nan 0.000 0.542 63 R N -0.018 120.433 120.500 -0.081 0.000 2.365 63 R HA 0.539 4.879 4.340 0.000 0.000 0.223 63 R C 2.124 178.262 176.300 -0.271 0.000 0.899 63 R CA 1.443 57.354 56.100 -0.314 0.000 1.059 63 R CB -0.064 30.138 30.300 -0.163 0.000 1.086 63 R HN 0.912 nan 8.270 nan 0.000 0.522 64 A N -0.134 122.600 122.820 -0.144 0.000 2.259 64 A HA 0.228 4.548 4.320 0.000 0.000 0.213 64 A C -0.018 177.506 177.584 -0.099 0.000 1.209 64 A CA -0.174 51.798 52.037 -0.108 0.000 0.910 64 A CB 0.399 19.375 19.000 -0.040 0.000 0.946 64 A HN 0.134 nan 8.150 nan 0.000 0.497 65 N N 2.028 120.671 118.700 -0.095 0.000 2.699 65 N HA 0.226 4.966 4.740 0.000 0.000 0.232 65 N C -1.199 174.255 175.510 -0.094 0.000 1.027 65 N CA 0.225 53.231 53.050 -0.073 0.000 0.920 65 N CB 1.085 39.546 38.487 -0.042 0.000 1.148 65 N HN 0.113 nan 8.380 nan 0.000 0.509 66 T N 2.342 116.831 114.554 -0.108 0.000 2.771 66 T HA 0.330 4.680 4.350 0.000 0.000 0.281 66 T C -2.092 172.564 174.700 -0.074 0.000 0.982 66 T CA -1.270 60.761 62.100 -0.114 0.000 0.978 66 T CB 1.675 70.451 68.868 -0.153 0.000 0.930 66 T HN 0.272 nan 8.240 nan 0.000 0.447 67 P HA -0.003 nan 4.420 nan 0.000 0.263 67 P C 1.021 178.296 177.300 -0.042 0.000 1.175 67 P CA 0.052 63.128 63.100 -0.041 0.000 0.761 67 P CB 0.660 32.340 31.700 -0.033 0.000 0.794 68 S N 2.294 117.974 115.700 -0.033 0.000 2.442 68 S HA -0.110 4.360 4.470 0.000 0.000 0.236 68 S C 0.711 175.294 174.600 -0.030 0.000 1.007 68 S CA 0.837 59.019 58.200 -0.029 0.000 0.965 68 S CB -0.270 62.917 63.200 -0.021 0.000 0.773 68 S HN 0.540 nan 8.310 nan 0.000 0.504 69 K N -0.349 120.031 120.400 -0.033 0.000 2.213 69 K HA 0.787 5.107 4.320 0.000 0.000 0.254 69 K C -1.359 175.212 176.600 -0.048 0.000 1.062 69 K CA -0.935 55.328 56.287 -0.041 0.000 0.884 69 K CB 1.851 34.331 32.500 -0.033 0.000 1.437 69 K HN 0.175 nan 8.250 nan 0.000 0.464 70 I N 0.850 121.384 120.570 -0.060 0.000 2.757 70 I HA 0.132 4.302 4.170 0.000 0.000 0.282 70 I C -1.780 174.294 176.117 -0.072 0.000 1.618 70 I CA -0.414 60.851 61.300 -0.058 0.000 1.088 70 I CB 1.261 39.226 38.000 -0.060 0.000 1.511 70 I HN 0.518 nan 8.210 nan 0.000 0.424 71 R N 5.647 126.117 120.500 -0.050 0.000 2.340 71 R HA 0.686 5.026 4.340 0.000 0.000 0.300 71 R C -0.961 175.311 176.300 -0.046 0.000 1.069 71 R CA -0.535 55.537 56.100 -0.047 0.000 0.984 71 R CB 1.952 32.237 30.300 -0.025 0.000 1.003 71 R HN 0.343 nan 8.270 nan 0.000 0.459 72 V N 3.425 123.307 119.914 -0.054 0.000 2.733 72 V HA 0.331 4.451 4.120 0.000 0.000 0.306 72 V C -0.976 175.102 176.094 -0.026 0.000 1.084 72 V CA -0.949 61.321 62.300 -0.050 0.000 0.905 72 V CB 1.947 33.719 31.823 -0.086 0.000 1.010 72 V HN 0.749 nan 8.190 nan 0.000 0.424 73 R N 5.007 125.501 120.500 -0.008 0.000 2.221 73 R HA 0.790 5.130 4.340 0.000 0.000 0.327 73 R C -0.399 175.910 176.300 0.015 0.000 1.033 73 R CA 0.232 56.347 56.100 0.025 0.000 0.887 73 R CB 1.197 31.515 30.300 0.030 0.000 1.057 73 R HN 0.904 nan 8.270 nan 0.000 0.455 74 A N 3.154 126.007 122.820 0.055 0.000 2.355 74 A HA 0.802 5.122 4.320 0.000 0.000 0.324 74 A C -1.224 176.483 177.584 0.205 0.000 1.117 74 A CA -0.651 51.385 52.037 -0.002 0.000 0.785 74 A CB 1.832 20.577 19.000 -0.425 0.000 1.254 74 A HN 0.821 nan 8.150 nan 0.000 0.453 75 A N 1.535 124.467 122.820 0.187 0.000 2.355 75 A HA 0.783 5.103 4.320 0.000 0.000 0.317 75 A C -0.202 177.593 177.584 0.352 0.000 1.094 75 A CA -0.651 51.572 52.037 0.310 0.000 0.764 75 A CB 0.964 20.149 19.000 0.309 0.000 1.230 75 A HN 0.994 nan 8.150 nan 0.000 0.448 76 R N 1.777 122.526 120.500 0.414 0.000 2.562 76 R HA 0.802 5.142 4.340 0.000 0.000 0.298 76 R C -1.037 175.473 176.300 0.350 0.000 0.961 76 R CA -0.364 55.909 56.100 0.289 0.000 0.881 76 R CB 0.853 31.355 30.300 0.337 0.000 1.159 76 R HN 1.153 nan 8.270 nan 0.000 0.450 77 F N -0.248 119.751 119.950 0.082 0.000 3.737 77 F HA 0.428 4.955 4.527 0.000 0.000 0.327 77 F C -1.280 174.545 175.800 0.041 0.000 1.053 77 F CA -0.847 57.186 58.000 0.054 0.000 0.825 77 F CB 0.324 39.351 39.000 0.045 0.000 1.651 77 F HN 0.793 nan 8.300 nan 0.000 0.485 78 E N 0.148 120.594 120.200 0.409 0.000 8.961 78 E HA -0.188 4.162 4.350 0.000 0.000 0.470 78 E C 0.493 177.150 176.600 0.095 0.000 1.290 78 E CA 0.818 57.365 56.400 0.246 0.000 2.247 78 E CB 0.086 29.870 29.700 0.140 0.000 1.017 78 E HN 0.852 nan 8.360 nan 0.000 0.265 79 E N 2.073 122.321 120.200 0.080 0.000 2.045 79 E HA -0.312 4.038 4.350 0.000 0.000 0.212 79 E C 1.726 178.340 176.600 0.023 0.000 1.039 79 E CA 2.250 58.678 56.400 0.046 0.000 0.860 79 E CB -0.421 29.303 29.700 0.040 0.000 0.776 79 E HN 0.580 nan 8.360 nan 0.000 0.467 80 E N 1.613 121.817 120.200 0.008 0.000 2.017 80 E HA -0.108 4.242 4.350 0.000 0.000 0.193 80 E C 0.300 176.891 176.600 -0.015 0.000 0.997 80 E CA 1.400 57.796 56.400 -0.006 0.000 0.804 80 E CB -0.236 29.455 29.700 -0.015 0.000 0.757 80 E HN 0.414 nan 8.360 nan 0.000 0.448 81 G N 1.783 110.558 108.800 -0.041 0.000 2.730 81 G HA2 0.019 3.979 3.960 0.000 0.000 0.644 81 G HA3 0.019 3.979 3.960 0.000 0.000 0.644 81 G C -0.957 173.888 174.900 -0.092 0.000 1.168 81 G CA -0.014 45.054 45.100 -0.054 0.000 1.240 81 G HN 0.384 nan 8.290 nan 0.000 0.551 82 E N 0.187 120.272 120.200 -0.192 0.000 2.446 82 E HA 0.914 5.264 4.350 0.000 0.000 0.276 82 E C -0.238 176.180 176.600 -0.304 0.000 0.969 82 E CA -0.660 55.616 56.400 -0.207 0.000 0.800 82 E CB 1.492 31.071 29.700 -0.201 0.000 1.341 82 E HN 1.750 nan 8.360 nan 0.000 0.460 83 A N 1.503 124.195 122.820 -0.213 0.000 2.353 83 A HA 0.654 4.974 4.320 0.000 0.000 0.299 83 A C -0.808 176.680 177.584 -0.160 0.000 1.089 83 A CA -0.771 51.151 52.037 -0.192 0.000 0.736 83 A CB 0.467 19.382 19.000 -0.142 0.000 1.195 83 A HN 0.592 nan 8.150 nan 0.000 0.447 84 I N 2.264 122.779 120.570 -0.092 0.000 2.499 84 I HA 0.576 4.746 4.170 0.000 0.000 0.296 84 I C -0.476 175.621 176.117 -0.034 0.000 0.992 84 I CA -0.491 60.794 61.300 -0.024 0.000 1.297 84 I CB 1.733 39.781 38.000 0.080 0.000 1.410 84 I HN 0.407 nan 8.210 nan 0.000 0.507 85 V N 4.152 124.037 119.914 -0.047 0.000 3.178 85 V HA 0.515 4.635 4.120 0.000 0.000 0.302 85 V C -0.866 175.207 176.094 -0.035 0.000 1.262 85 V CA -0.734 61.528 62.300 -0.064 0.000 1.030 85 V CB 2.213 33.952 31.823 -0.141 0.000 1.074 85 V HN 0.940 nan 8.190 nan 0.000 0.438 86 E N 1.465 121.648 120.200 -0.028 0.000 2.437 86 E HA 0.818 5.168 4.350 0.000 0.000 0.280 86 E C -0.300 176.290 176.600 -0.016 0.000 1.044 86 E CA -0.651 55.740 56.400 -0.015 0.000 0.826 86 E CB 1.923 31.622 29.700 -0.001 0.000 1.358 86 E HN 0.987 nan 8.360 nan 0.000 0.459 87 A N 0.547 123.362 122.820 -0.009 0.000 2.250 87 A HA 0.401 4.721 4.320 0.000 0.000 0.284 87 A C 0.235 177.816 177.584 -0.005 0.000 1.269 87 A CA 1.160 53.191 52.037 -0.009 0.000 0.834 87 A CB -0.260 18.739 19.000 -0.002 0.000 1.146 87 A HN 0.828 nan 8.150 nan 0.000 0.509 88 E N 0.000 120.198 120.200 -0.003 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.400 56.400 0.001 0.000 0.976 88 E CB 0.000 29.701 29.700 0.001 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440