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 2o35_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEISPEQRTA FEAAVFRRLL EHLRERSDVQ NIDLXNLAGF CRNCLSNWYR DATA SEQUENCE EAAEASGVPX SKEESREIVY GXPYEEWRT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.007 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 E N 0.503 120.713 120.200 0.016 0.000 2.481 3 E HA 0.254 4.604 4.350 0.001 0.000 0.195 3 E C -0.377 176.236 176.600 0.022 0.000 1.047 3 E CA 0.091 56.502 56.400 0.017 0.000 0.867 3 E CB 0.108 29.822 29.700 0.024 0.000 0.858 3 E HN 0.488 nan 8.360 nan 0.000 0.513 4 I N 2.246 122.832 120.570 0.026 0.000 2.312 4 I HA 0.020 4.190 4.170 0.001 0.000 0.291 4 I C 0.503 176.600 176.117 -0.034 0.000 1.031 4 I CA -0.501 60.811 61.300 0.020 0.000 1.293 4 I CB 1.292 39.339 38.000 0.078 0.000 1.403 4 I HN 0.014 nan 8.210 nan 0.000 0.484 5 S N 6.719 122.380 115.700 -0.066 0.000 2.600 5 S HA 0.308 4.778 4.470 0.001 0.000 0.265 5 S C -1.735 172.795 174.600 -0.117 0.000 1.325 5 S CA -1.022 57.131 58.200 -0.079 0.000 1.002 5 S CB 0.867 64.022 63.200 -0.075 0.000 0.921 5 S HN 0.363 nan 8.310 nan 0.000 0.554 6 P HA -0.157 nan 4.420 nan 0.000 0.216 6 P C 1.354 178.570 177.300 -0.140 0.000 1.150 6 P CA 1.382 64.420 63.100 -0.103 0.000 0.843 6 P CB -0.049 31.605 31.700 -0.077 0.000 0.787 7 E N -0.196 119.919 120.200 -0.141 0.000 2.230 7 E HA -0.130 4.221 4.350 0.001 0.000 0.192 7 E C 1.904 178.349 176.600 -0.259 0.000 0.987 7 E CA 0.809 57.115 56.400 -0.156 0.000 0.841 7 E CB -0.947 28.690 29.700 -0.104 0.000 0.783 7 E HN 0.372 nan 8.360 nan 0.000 0.481 8 Q N 0.948 120.536 119.800 -0.353 0.000 2.050 8 Q HA -0.060 4.280 4.340 0.001 0.000 0.202 8 Q C 2.394 177.738 176.000 -1.094 0.000 0.980 8 Q CA 1.532 56.889 55.803 -0.744 0.000 0.840 8 Q CB -0.154 28.214 28.738 -0.617 0.000 0.898 8 Q HN 0.241 nan 8.270 nan 0.000 0.424 9 R N -0.203 119.944 120.500 -0.589 0.000 2.096 9 R HA -0.147 4.193 4.340 0.001 0.000 0.240 9 R C 2.393 178.559 176.300 -0.225 0.000 1.139 9 R CA 1.788 57.688 56.100 -0.333 0.000 0.952 9 R CB -0.664 29.549 30.300 -0.145 0.000 0.854 9 R HN 0.249 nan 8.270 nan 0.000 0.436 10 T N 0.958 115.390 114.554 -0.203 0.000 2.684 10 T HA -0.178 4.172 4.350 0.001 0.000 0.267 10 T C 1.965 176.616 174.700 -0.081 0.000 1.036 10 T CA 1.546 63.575 62.100 -0.118 0.000 1.148 10 T CB -0.335 68.467 68.868 -0.109 0.000 0.863 10 T HN 0.440 nan 8.240 nan 0.000 0.436 11 A N 1.409 124.142 122.820 -0.146 0.000 1.873 11 A HA -0.103 4.217 4.320 0.001 0.000 0.218 11 A C 1.980 179.667 177.584 0.171 0.000 1.193 11 A CA 1.728 53.749 52.037 -0.026 0.000 0.629 11 A CB -0.948 18.004 19.000 -0.080 0.000 0.826 11 A HN 0.465 nan 8.150 nan 0.000 0.447 12 F N -0.065 119.896 119.950 0.019 0.000 2.206 12 F HA 0.002 4.530 4.527 0.001 0.000 0.298 12 F C 2.376 178.198 175.800 0.036 0.000 1.090 12 F CA 0.875 58.889 58.000 0.024 0.000 1.323 12 F CB -1.245 37.763 39.000 0.014 0.000 1.028 12 F HN 0.347 nan 8.300 nan 0.000 0.492 13 E N 0.269 120.587 120.200 0.197 0.000 2.072 13 E HA -0.134 4.217 4.350 0.001 0.000 0.191 13 E C 2.419 179.108 176.600 0.149 0.000 0.985 13 E CA 1.106 57.583 56.400 0.128 0.000 0.801 13 E CB -0.276 29.451 29.700 0.045 0.000 0.750 13 E HN 0.289 nan 8.360 nan 0.000 0.452 14 A N 1.397 124.296 122.820 0.131 0.000 1.898 14 A HA -0.074 4.246 4.320 0.001 0.000 0.216 14 A C 2.385 180.102 177.584 0.222 0.000 1.181 14 A CA 1.567 53.706 52.037 0.170 0.000 0.620 14 A CB -0.638 18.429 19.000 0.112 0.000 0.819 14 A HN 0.288 nan 8.150 nan 0.000 0.442 15 A N -0.448 122.482 122.820 0.183 0.000 1.933 15 A HA -0.008 4.312 4.320 0.001 0.000 0.218 15 A C 2.204 179.870 177.584 0.136 0.000 1.175 15 A CA 1.855 53.983 52.037 0.153 0.000 0.628 15 A CB -0.888 18.198 19.000 0.143 0.000 0.814 15 A HN 0.417 nan 8.150 nan 0.000 0.444 16 V N -1.311 118.693 119.914 0.152 0.000 2.358 16 V HA -0.211 3.909 4.120 0.001 0.000 0.246 16 V C 2.256 178.442 176.094 0.153 0.000 1.047 16 V CA 1.940 64.314 62.300 0.123 0.000 1.035 16 V CB -1.038 30.855 31.823 0.117 0.000 0.658 16 V HN 0.606 nan 8.190 nan 0.000 0.452 17 F N 1.543 121.532 119.950 0.065 0.000 2.095 17 F HA -0.173 4.354 4.527 0.000 0.000 0.298 17 F C 2.604 178.447 175.800 0.071 0.000 1.104 17 F CA 1.751 59.796 58.000 0.075 0.000 1.232 17 F CB -0.303 38.752 39.000 0.091 0.000 0.987 17 F HN -0.039 nan 8.300 nan 0.000 0.475 18 R N -0.409 120.131 120.500 0.067 0.000 2.120 18 R HA -0.122 4.218 4.340 0.001 0.000 0.234 18 R C 2.331 178.584 176.300 -0.078 0.000 1.123 18 R CA 0.818 56.890 56.100 -0.047 0.000 0.975 18 R CB -0.359 29.984 30.300 0.072 0.000 0.866 18 R HN 0.157 nan 8.270 nan 0.000 0.446 19 R N 1.033 121.519 120.500 -0.024 0.000 2.090 19 R HA -0.052 4.288 4.340 0.001 0.000 0.228 19 R C 2.127 178.416 176.300 -0.019 0.000 1.110 19 R CA 0.877 56.971 56.100 -0.009 0.000 0.973 19 R CB -0.568 29.738 30.300 0.009 0.000 0.869 19 R HN 0.163 nan 8.270 nan 0.000 0.440 20 L N 0.725 121.910 121.223 -0.063 0.000 2.017 20 L HA -0.133 4.208 4.340 0.001 0.000 0.208 20 L C 1.987 178.804 176.870 -0.090 0.000 1.073 20 L CA 1.516 56.331 54.840 -0.040 0.000 0.745 20 L CB -0.772 41.256 42.059 -0.052 0.000 0.894 20 L HN 0.060 nan 8.230 nan 0.000 0.432 21 L N -0.227 120.825 121.223 -0.284 0.000 2.012 21 L HA -0.230 4.111 4.340 0.001 0.000 0.210 21 L C 2.636 179.413 176.870 -0.155 0.000 1.073 21 L CA 1.918 56.572 54.840 -0.311 0.000 0.748 21 L CB -1.027 40.765 42.059 -0.445 0.000 0.891 21 L HN 0.394 nan 8.230 nan 0.000 0.431 22 E N -1.857 118.290 120.200 -0.088 0.000 2.152 22 E HA -0.239 4.111 4.350 0.001 0.000 0.192 22 E C 2.203 178.810 176.600 0.011 0.000 0.983 22 E CA 0.896 57.279 56.400 -0.030 0.000 0.818 22 E CB -0.073 29.623 29.700 -0.007 0.000 0.758 22 E HN 0.594 nan 8.360 nan 0.000 0.467 23 H N -0.537 118.503 119.070 -0.049 0.000 2.423 23 H HA 0.043 4.600 4.556 0.001 0.000 0.297 23 H C 1.608 176.926 175.328 -0.016 0.000 1.075 23 H CA 1.406 57.440 56.048 -0.023 0.000 1.342 23 H CB 0.019 29.771 29.762 -0.016 0.000 1.395 23 H HN 0.176 nan 8.280 nan 0.000 0.530 24 L N -0.534 120.618 121.223 -0.119 0.000 2.179 24 L HA -0.000 4.340 4.340 0.001 0.000 0.208 24 L C 2.586 179.404 176.870 -0.087 0.000 1.096 24 L CA 0.696 55.448 54.840 -0.146 0.000 0.779 24 L CB -0.192 41.796 42.059 -0.118 0.000 0.922 24 L HN 0.206 nan 8.230 nan 0.000 0.443 25 R N 0.146 120.609 120.500 -0.062 0.000 2.081 25 R HA -0.158 4.182 4.340 0.001 0.000 0.235 25 R C 2.161 178.476 176.300 0.024 0.000 1.131 25 R CA 1.432 57.547 56.100 0.026 0.000 0.960 25 R CB -0.189 30.120 30.300 0.014 0.000 0.856 25 R HN 0.412 nan 8.270 nan 0.000 0.436 26 E N 0.291 120.465 120.200 -0.043 0.000 2.023 26 E HA -0.156 4.194 4.350 0.001 0.000 0.196 26 E C 0.904 177.454 176.600 -0.084 0.000 1.003 26 E CA 0.887 57.251 56.400 -0.060 0.000 0.809 26 E CB -0.006 29.643 29.700 -0.085 0.000 0.755 26 E HN 0.060 nan 8.360 nan 0.000 0.449 27 R N 1.710 122.101 120.500 -0.181 0.000 4.624 27 R HA 0.050 4.391 4.340 0.001 0.000 0.214 27 R C 1.202 177.479 176.300 -0.039 0.000 2.026 27 R CA 0.124 56.131 56.100 -0.155 0.000 1.676 27 R CB -0.776 29.350 30.300 -0.290 0.000 1.291 27 R HN 0.198 nan 8.270 nan 0.000 0.739 28 S N -0.179 115.529 115.700 0.015 0.000 2.537 28 S HA -0.136 4.334 4.470 0.001 0.000 0.240 28 S C 1.199 175.802 174.600 0.004 0.000 0.981 28 S CA 0.988 59.235 58.200 0.078 0.000 0.948 28 S CB -0.068 63.159 63.200 0.045 0.000 0.759 28 S HN 0.449 nan 8.310 nan 0.000 0.531 29 D N 1.107 121.496 120.400 -0.018 0.000 2.347 29 D HA -0.019 4.621 4.640 0.001 0.000 0.215 29 D C 0.252 176.548 176.300 -0.007 0.000 0.976 29 D CA 0.106 54.088 54.000 -0.029 0.000 0.884 29 D CB -0.250 40.532 40.800 -0.030 0.000 0.915 29 D HN 0.331 nan 8.370 nan 0.000 0.526 30 V N 2.409 122.332 119.914 0.015 0.000 2.408 30 V HA 0.066 4.187 4.120 0.001 0.000 0.267 30 V C 0.458 176.594 176.094 0.070 0.000 1.047 30 V CA -0.575 61.738 62.300 0.023 0.000 0.937 30 V CB 1.252 33.076 31.823 0.002 0.000 0.999 30 V HN 0.094 nan 8.190 nan 0.000 0.472 31 Q N 3.412 123.244 119.800 0.054 0.000 2.293 31 Q HA 0.242 4.582 4.340 0.001 0.000 0.251 31 Q C 0.865 176.915 176.000 0.083 0.000 0.930 31 Q CA -0.152 55.707 55.803 0.093 0.000 0.893 31 Q CB 1.105 29.872 28.738 0.049 0.000 1.215 31 Q HN 0.686 nan 8.270 nan 0.000 0.425 32 N N 0.937 119.729 118.700 0.154 0.000 2.069 32 N HA -0.218 4.523 4.740 0.001 0.000 0.191 32 N C 1.659 177.174 175.510 0.008 0.000 1.031 32 N CA 0.705 53.797 53.050 0.069 0.000 0.852 32 N CB -0.066 38.505 38.487 0.141 0.000 1.018 32 N HN 0.456 nan 8.380 nan 0.000 0.423 33 I N 1.948 122.543 120.570 0.042 0.000 2.185 33 I HA -0.308 3.863 4.170 0.001 0.000 0.246 33 I C 1.311 177.422 176.117 -0.010 0.000 1.088 33 I CA 1.729 63.039 61.300 0.016 0.000 1.347 33 I CB -0.327 37.690 38.000 0.029 0.000 1.041 33 I HN 0.182 nan 8.210 nan 0.000 0.415 34 D N -0.080 120.312 120.400 -0.012 0.000 2.194 34 D HA -0.031 4.609 4.640 0.001 0.000 0.204 34 D C 1.245 177.510 176.300 -0.059 0.000 0.964 34 D CA 0.303 54.288 54.000 -0.024 0.000 0.846 34 D CB -0.093 40.699 40.800 -0.013 0.000 0.962 34 D HN 0.176 nan 8.370 nan 0.000 0.490 38 L N 1.113 122.331 121.223 -0.008 0.000 2.116 38 L HA 0.449 4.790 4.340 0.001 0.000 0.200 38 L C 1.677 178.570 176.870 0.038 0.000 1.084 38 L CA 2.043 56.889 54.840 0.010 0.000 0.766 38 L CB -0.347 41.712 42.059 -0.001 0.000 0.930 38 L HN 0.126 nan 8.230 nan 0.000 0.453 39 A N -1.487 121.348 122.820 0.026 0.000 2.267 39 A HA 0.403 4.723 4.320 0.001 0.000 0.213 39 A C 1.587 179.316 177.584 0.242 0.000 1.192 39 A CA 0.503 52.627 52.037 0.144 0.000 0.851 39 A CB -0.481 18.628 19.000 0.181 0.000 0.881 39 A HN 0.831 nan 8.150 nan 0.000 0.494 40 G N -1.232 107.652 108.800 0.139 0.000 2.148 40 G HA2 -0.253 3.707 3.960 0.001 0.000 0.254 40 G HA3 -0.253 3.707 3.960 0.001 0.000 0.254 40 G C 0.052 175.124 174.900 0.287 0.000 0.981 40 G CA 0.759 45.969 45.100 0.183 0.000 0.670 40 G HN 1.672 nan 8.290 nan 0.000 0.528 41 F N -1.206 118.773 119.950 0.048 0.000 2.662 41 F HA 0.781 5.309 4.527 0.001 0.000 0.312 41 F C 0.105 175.855 175.800 -0.083 0.000 1.113 41 F CA -0.956 57.014 58.000 -0.049 0.000 0.951 41 F CB 0.778 39.777 39.000 -0.002 0.000 1.344 41 F HN 0.765 nan 8.300 nan 0.000 0.462 42 C N 0.625 119.761 119.300 -0.273 0.000 3.292 42 C HA 0.576 5.037 4.460 0.001 0.000 0.369 42 C C 1.270 176.141 174.990 -0.198 0.000 1.664 42 C CA -0.857 57.953 59.018 -0.347 0.000 1.204 42 C CB 1.442 29.057 27.740 -0.208 0.000 1.978 42 C HN 1.115 nan 8.230 nan 0.000 0.435 43 R N 0.817 121.177 120.500 -0.233 0.000 2.105 43 R HA -0.093 4.247 4.340 0.001 0.000 0.239 43 R C 1.704 177.833 176.300 -0.285 0.000 1.135 43 R CA 2.126 58.011 56.100 -0.359 0.000 0.967 43 R CB -0.368 29.490 30.300 -0.736 0.000 0.861 43 R HN 0.676 nan 8.270 nan 0.000 0.442 44 N N 0.303 118.902 118.700 -0.169 0.000 2.166 44 N HA -0.129 4.611 4.740 0.001 0.000 0.186 44 N C 1.718 177.088 175.510 -0.233 0.000 1.019 44 N CA 1.169 54.125 53.050 -0.157 0.000 0.856 44 N CB -0.403 38.003 38.487 -0.134 0.000 0.993 44 N HN 0.257 nan 8.380 nan 0.000 0.426 45 C N 0.879 119.987 119.300 -0.321 0.000 2.446 45 C HA 0.050 4.511 4.460 0.001 0.000 0.277 45 C C 2.823 177.303 174.990 -0.850 0.000 1.275 45 C CA 0.029 58.657 59.018 -0.651 0.000 1.727 45 C CB -1.197 26.097 27.740 -0.743 0.000 2.010 45 C HN 0.407 nan 8.230 nan 0.000 0.486 46 L N 1.008 121.956 121.223 -0.459 0.000 2.013 46 L HA -0.205 4.136 4.340 0.001 0.000 0.212 46 L C 2.655 179.546 176.870 0.035 0.000 1.073 46 L CA 1.810 56.594 54.840 -0.095 0.000 0.753 46 L CB -0.855 41.252 42.059 0.081 0.000 0.890 46 L HN 0.343 nan 8.230 nan 0.000 0.432 47 S N -0.520 115.143 115.700 -0.061 0.000 2.382 47 S HA -0.194 4.276 4.470 0.001 0.000 0.228 47 S C 1.769 176.403 174.600 0.057 0.000 1.027 47 S CA 1.488 59.692 58.200 0.007 0.000 0.991 47 S CB -0.529 62.649 63.200 -0.037 0.000 0.823 47 S HN 0.476 nan 8.310 nan 0.000 0.469 48 N N -0.095 118.574 118.700 -0.051 0.000 2.120 48 N HA -0.143 4.598 4.740 0.001 0.000 0.188 48 N C 1.349 176.946 175.510 0.144 0.000 1.024 48 N CA 1.249 54.295 53.050 -0.007 0.000 0.852 48 N CB -0.129 38.297 38.487 -0.101 0.000 1.003 48 N HN 0.429 nan 8.380 nan 0.000 0.424 49 W N 0.667 122.012 121.300 0.074 0.000 2.402 49 W HA -0.112 4.548 4.660 0.000 0.000 0.286 49 W C 2.088 178.622 176.519 0.025 0.000 1.221 49 W CA 0.163 57.528 57.345 0.032 0.000 1.257 49 W CB -1.363 28.104 29.460 0.012 0.000 1.120 49 W HN 0.203 nan 8.180 nan 0.000 0.551 50 Y N 1.068 121.469 120.300 0.168 0.000 2.220 50 Y HA -0.187 4.364 4.550 0.001 0.000 0.291 50 Y C 2.928 178.857 175.900 0.048 0.000 1.129 50 Y CA 2.530 60.669 58.100 0.065 0.000 1.161 50 Y CB -0.475 38.041 38.460 0.094 0.000 0.997 50 Y HN -0.176 nan 8.280 nan 0.000 0.522 51 R N 0.584 121.251 120.500 0.278 0.000 2.091 51 R HA -0.201 4.139 4.340 0.001 0.000 0.238 51 R C 2.010 178.346 176.300 0.060 0.000 1.136 51 R CA 2.229 58.424 56.100 0.159 0.000 0.959 51 R CB -0.265 30.112 30.300 0.128 0.000 0.856 51 R HN 0.465 nan 8.270 nan 0.000 0.437 52 E N -0.369 119.876 120.200 0.075 0.000 2.150 52 E HA -0.158 4.193 4.350 0.001 0.000 0.193 52 E C 1.902 178.488 176.600 -0.024 0.000 0.985 52 E CA 0.973 57.399 56.400 0.043 0.000 0.814 52 E CB -0.042 29.716 29.700 0.095 0.000 0.752 52 E HN 0.496 nan 8.360 nan 0.000 0.466 53 A N 1.540 124.315 122.820 -0.075 0.000 1.873 53 A HA -0.059 4.262 4.320 0.001 0.000 0.215 53 A C 2.404 179.884 177.584 -0.173 0.000 1.186 53 A CA 1.504 53.443 52.037 -0.163 0.000 0.616 53 A CB -0.586 18.243 19.000 -0.286 0.000 0.823 53 A HN 0.283 nan 8.150 nan 0.000 0.442 54 A N 0.019 122.724 122.820 -0.192 0.000 1.902 54 A HA -0.195 4.126 4.320 0.001 0.000 0.217 54 A C 1.921 179.464 177.584 -0.067 0.000 1.181 54 A CA 1.673 53.629 52.037 -0.135 0.000 0.623 54 A CB -0.589 18.356 19.000 -0.091 0.000 0.818 54 A HN 0.637 nan 8.150 nan 0.000 0.443 55 E N -0.246 119.930 120.200 -0.041 0.000 2.077 55 E HA -0.148 4.202 4.350 0.001 0.000 0.193 55 E C 2.280 178.860 176.600 -0.033 0.000 0.989 55 E CA 0.984 57.370 56.400 -0.023 0.000 0.800 55 E CB -0.325 29.372 29.700 -0.005 0.000 0.746 55 E HN 0.621 nan 8.360 nan 0.000 0.452 56 A N 1.023 123.815 122.820 -0.047 0.000 2.019 56 A HA -0.111 4.209 4.320 0.001 0.000 0.219 56 A C 2.111 179.662 177.584 -0.055 0.000 1.164 56 A CA 1.262 53.269 52.037 -0.051 0.000 0.644 56 A CB -0.091 18.870 19.000 -0.066 0.000 0.805 56 A HN 0.077 nan 8.150 nan 0.000 0.449 57 S N -1.590 114.071 115.700 -0.064 0.000 2.597 57 S HA 0.399 4.869 4.470 0.001 0.000 0.224 57 S C 1.234 175.808 174.600 -0.044 0.000 0.955 57 S CA 0.614 58.778 58.200 -0.061 0.000 0.933 57 S CB 0.166 63.319 63.200 -0.078 0.000 0.788 57 S HN 1.565 nan 8.310 nan 0.000 0.488 58 G N 0.853 109.632 108.800 -0.035 0.000 2.157 58 G HA2 -0.226 3.735 3.960 0.001 0.000 0.248 58 G HA3 -0.226 3.735 3.960 0.001 0.000 0.248 58 G C -0.042 174.847 174.900 -0.018 0.000 0.979 58 G CA -0.070 45.016 45.100 -0.024 0.000 0.650 58 G HN 0.436 nan 8.290 nan 0.000 0.529 59 V N 2.035 121.937 119.914 -0.021 0.000 2.350 59 V HA 0.473 4.594 4.120 0.001 0.000 0.285 59 V C -1.366 174.727 176.094 -0.000 0.000 1.014 59 V CA -1.466 60.828 62.300 -0.009 0.000 0.831 59 V CB 1.628 33.444 31.823 -0.012 0.000 1.000 59 V HN 0.147 nan 8.190 nan 0.000 0.433 63 K N 0.402 120.809 120.400 0.013 0.000 2.032 63 K HA -0.148 4.172 4.320 0.001 0.000 0.209 63 K C 1.407 177.999 176.600 -0.014 0.000 1.048 63 K CA 2.050 58.333 56.287 -0.007 0.000 0.927 63 K CB -0.322 32.160 32.500 -0.031 0.000 0.712 63 K HN 0.616 nan 8.250 nan 0.000 0.441 64 E N 0.839 121.035 120.200 -0.006 0.000 2.106 64 E HA -0.169 4.182 4.350 0.001 0.000 0.192 64 E C 1.922 178.533 176.600 0.018 0.000 0.984 64 E CA 1.171 57.572 56.400 0.002 0.000 0.806 64 E CB -0.093 29.615 29.700 0.014 0.000 0.750 64 E HN 0.437 nan 8.360 nan 0.000 0.458 65 E N 0.755 120.972 120.200 0.029 0.000 2.058 65 E HA -0.164 4.186 4.350 0.001 0.000 0.194 65 E C 2.149 178.769 176.600 0.033 0.000 0.997 65 E CA 1.772 58.195 56.400 0.039 0.000 0.801 65 E CB -0.140 29.594 29.700 0.057 0.000 0.746 65 E HN 0.241 nan 8.360 nan 0.000 0.450 66 S N 0.697 116.427 115.700 0.050 0.000 2.382 66 S HA -0.173 4.297 4.470 0.001 0.000 0.228 66 S C 1.954 176.538 174.600 -0.027 0.000 1.027 66 S CA 0.959 59.182 58.200 0.038 0.000 0.991 66 S CB -0.173 63.102 63.200 0.125 0.000 0.823 66 S HN 0.116 nan 8.310 nan 0.000 0.469 67 R N 1.092 121.600 120.500 0.013 0.000 2.073 67 R HA 0.064 4.404 4.340 0.001 0.000 0.229 67 R C 2.597 178.981 176.300 0.140 0.000 1.120 67 R CA 1.487 57.643 56.100 0.093 0.000 0.967 67 R CB -0.306 29.995 30.300 0.002 0.000 0.862 67 R HN 0.590 nan 8.270 nan 0.000 0.436 68 E N 0.420 120.657 120.200 0.063 0.000 2.086 68 E HA -0.250 4.101 4.350 0.001 0.000 0.200 68 E C 1.897 178.505 176.600 0.013 0.000 1.012 68 E CA 1.386 57.817 56.400 0.052 0.000 0.812 68 E CB -0.112 29.608 29.700 0.033 0.000 0.743 68 E HN 0.220 nan 8.360 nan 0.000 0.453 69 I N 0.549 121.080 120.570 -0.065 0.000 2.142 69 I HA -0.215 3.956 4.170 0.001 0.000 0.240 69 I C 2.442 178.450 176.117 -0.182 0.000 1.078 69 I CA 1.120 62.320 61.300 -0.167 0.000 1.343 69 I CB -1.142 36.603 38.000 -0.424 0.000 1.046 69 I HN 0.033 nan 8.210 nan 0.000 0.405 70 V N -0.338 119.459 119.914 -0.195 0.000 2.379 70 V HA -0.259 3.862 4.120 0.001 0.000 0.245 70 V C 2.307 178.221 176.094 -0.301 0.000 1.044 70 V CA 1.600 63.744 62.300 -0.260 0.000 1.036 70 V CB -0.707 30.939 31.823 -0.294 0.000 0.664 70 V HN 0.271 nan 8.190 nan 0.000 0.453 71 Y N 0.353 120.537 120.300 -0.192 0.000 2.475 71 Y HA 0.392 4.942 4.550 0.001 0.000 0.289 71 Y C 1.651 177.498 175.900 -0.088 0.000 1.121 71 Y CA 0.723 58.695 58.100 -0.214 0.000 1.257 71 Y CB -0.254 38.057 38.460 -0.248 0.000 1.026 71 Y HN 0.374 nan 8.280 nan 0.000 0.555 75 Y N 3.083 123.280 120.300 -0.172 0.000 2.096 75 Y HA -0.338 4.213 4.550 0.001 0.000 0.278 75 Y C 2.075 177.902 175.900 -0.122 0.000 1.192 75 Y CA 2.707 60.598 58.100 -0.348 0.000 1.143 75 Y CB 0.220 38.458 38.460 -0.370 0.000 0.963 75 Y HN 0.460 nan 8.280 nan 0.000 0.505 76 E N 0.050 120.185 120.200 -0.109 0.000 2.110 76 E HA -0.219 4.132 4.350 0.001 0.000 0.193 76 E C 1.853 178.377 176.600 -0.128 0.000 0.988 76 E CA 1.697 58.012 56.400 -0.142 0.000 0.804 76 E CB -0.753 28.928 29.700 -0.031 0.000 0.745 76 E HN 0.668 nan 8.360 nan 0.000 0.458 77 E N 0.000 120.163 120.200 -0.061 0.000 2.150 77 E HA -0.138 4.212 4.350 0.001 0.000 0.193 77 E C 1.777 178.364 176.600 -0.021 0.000 0.985 77 E CA 0.786 57.165 56.400 -0.034 0.000 0.814 77 E CB -0.268 29.436 29.700 0.006 0.000 0.752 77 E HN 0.378 nan 8.360 nan 0.000 0.466 78 W N 1.861 123.024 121.300 -0.229 0.000 2.418 78 W HA -0.102 4.558 4.660 0.001 0.000 0.292 78 W C 2.220 178.570 176.519 -0.283 0.000 1.213 78 W CA 1.052 58.266 57.345 -0.219 0.000 1.283 78 W CB 0.056 29.379 29.460 -0.230 0.000 1.119 78 W HN -0.143 nan 8.180 nan 0.000 0.542 79 R N 0.373 120.734 120.500 -0.233 0.000 2.355 79 R HA -0.062 4.279 4.340 0.001 0.000 0.219 79 R C 0.422 176.521 176.300 -0.335 0.000 1.107 79 R CA 1.335 57.221 56.100 -0.357 0.000 1.021 79 R CB -0.349 29.711 30.300 -0.401 0.000 0.852 79 R HN -0.002 nan 8.270 nan 0.000 0.475 80 T N 0.000 114.378 114.554 -0.293 0.000 3.816 80 T HA 0.000 4.350 4.350 0.001 0.000 0.228 80 T CA 0.000 61.960 62.100 -0.233 0.000 1.349 80 T CB 0.000 68.778 68.868 -0.150 0.000 0.612 80 T HN 0.000 nan 8.240 nan 0.000 0.658