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 2e7s_1_P DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQLREK DXLL 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.870 176.870 -0.001 0.000 1.165 31 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 31 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 32 E N 1.217 121.417 120.200 -0.001 0.000 2.106 32 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 32 E C 1.259 177.859 176.600 -0.000 0.000 0.984 32 E CA 1.226 57.626 56.400 -0.000 0.000 0.806 32 E CB 0.324 30.024 29.700 -0.000 0.000 0.750 32 E HN 0.368 nan 8.360 nan 0.000 0.458 33 E N 0.387 120.586 120.200 -0.000 0.000 2.347 33 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 33 E C 1.760 178.360 176.600 -0.001 0.000 1.008 33 E CA 0.643 57.043 56.400 -0.000 0.000 0.852 33 E CB 0.026 29.726 29.700 -0.000 0.000 0.783 33 E HN 0.406 nan 8.360 nan 0.000 0.505 34 Q N -0.080 119.719 119.800 -0.001 0.000 2.204 34 Q HA 0.120 4.460 4.340 -0.000 0.000 0.198 34 Q C 1.740 177.739 176.000 -0.001 0.000 0.946 34 Q CA 0.395 56.198 55.803 -0.001 0.000 0.859 34 Q CB 0.257 28.994 28.738 -0.001 0.000 0.946 34 Q HN 0.233 nan 8.270 nan 0.000 0.474 35 L N 1.145 122.367 121.223 -0.001 0.000 2.660 35 L HA 0.057 4.397 4.340 -0.000 0.000 0.238 35 L C 1.245 178.115 176.870 -0.001 0.000 1.161 35 L CA 0.017 54.856 54.840 -0.001 0.000 0.937 35 L CB -0.243 41.816 42.059 -0.001 0.000 1.122 35 L HN 0.216 nan 8.230 nan 0.000 0.435 36 N N 0.746 119.446 118.700 -0.001 0.000 2.646 36 N HA -0.092 4.648 4.740 -0.000 0.000 0.214 36 N C 1.575 177.085 175.510 -0.000 0.000 1.042 36 N CA 0.484 53.533 53.050 -0.000 0.000 0.925 36 N CB 0.168 38.654 38.487 -0.000 0.000 1.383 36 N HN -0.014 nan 8.380 nan 0.000 0.439 37 K N 0.158 120.558 120.400 -0.001 0.000 2.585 37 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 37 K C 0.561 177.160 176.600 -0.001 0.000 1.037 37 K CA 0.639 56.926 56.287 -0.001 0.000 0.964 37 K CB -0.019 32.481 32.500 -0.001 0.000 0.787 37 K HN 0.165 nan 8.250 nan 0.000 0.488 38 S N 0.382 116.081 115.700 -0.001 0.000 2.458 38 S HA 0.053 4.523 4.470 -0.000 0.000 0.223 38 S C 1.543 176.143 174.600 -0.001 0.000 1.019 38 S CA 0.328 58.527 58.200 -0.002 0.000 0.937 38 S CB 0.076 63.275 63.200 -0.002 0.000 0.788 38 S HN 0.279 nan 8.310 nan 0.000 0.511 39 L N 1.257 122.480 121.223 -0.001 0.000 2.179 39 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 39 L C 2.319 179.189 176.870 0.000 0.000 1.096 39 L CA 0.961 55.801 54.840 -0.000 0.000 0.779 39 L CB -0.417 41.642 42.059 0.000 0.000 0.922 39 L HN 0.179 nan 8.230 nan 0.000 0.443 40 K N -0.121 120.279 120.400 0.000 0.000 2.365 40 K HA -0.081 4.239 4.320 -0.000 0.000 0.199 40 K C 1.753 178.353 176.600 -0.000 0.000 1.045 40 K CA 1.010 57.297 56.287 0.000 0.000 0.962 40 K CB 0.144 32.644 32.500 0.000 0.000 0.759 40 K HN 0.148 nan 8.250 nan 0.000 0.469 41 T N 0.910 115.464 114.554 -0.001 0.000 2.976 41 T HA 0.060 4.410 4.350 -0.000 0.000 0.257 41 T C 1.510 176.209 174.700 -0.002 0.000 1.051 41 T CA 0.322 62.420 62.100 -0.002 0.000 1.141 41 T CB 0.157 69.023 68.868 -0.003 0.000 0.881 41 T HN 0.075 nan 8.240 nan 0.000 0.461 42 I N 1.829 122.398 120.570 -0.002 0.000 2.439 42 I HA 0.080 4.250 4.170 -0.000 0.000 0.251 42 I C 2.674 178.791 176.117 0.000 0.000 1.139 42 I CA 0.623 61.922 61.300 -0.002 0.000 1.438 42 I CB -1.407 36.592 38.000 -0.001 0.000 1.085 42 I HN 0.142 nan 8.210 nan 0.000 0.427 43 A N -0.444 122.377 122.820 0.001 0.000 2.168 43 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 43 A C 2.516 180.102 177.584 0.004 0.000 1.152 43 A CA 1.460 53.498 52.037 0.003 0.000 0.716 43 A CB -0.355 18.647 19.000 0.003 0.000 0.794 43 A HN 0.390 nan 8.150 nan 0.000 0.465 44 S N -0.546 115.156 115.700 0.002 0.000 2.371 44 S HA -0.129 4.341 4.470 -0.000 0.000 0.219 44 S C 2.077 176.678 174.600 0.002 0.000 1.040 44 S CA 1.162 59.363 58.200 0.003 0.000 0.958 44 S CB -0.313 62.887 63.200 0.001 0.000 0.860 44 S HN 0.669 nan 8.310 nan 0.000 0.487 45 Q N 0.845 120.644 119.800 -0.002 0.000 2.084 45 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 45 Q C 2.208 178.207 176.000 -0.002 0.000 0.978 45 Q CA 1.412 57.211 55.803 -0.005 0.000 0.844 45 Q CB -0.255 28.477 28.738 -0.009 0.000 0.898 45 Q HN 0.499 nan 8.270 nan 0.000 0.426 46 K N 0.425 120.826 120.400 0.002 0.000 2.211 46 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 46 K C 1.824 178.432 176.600 0.013 0.000 1.050 46 K CA 0.960 57.250 56.287 0.006 0.000 0.945 46 K CB 0.014 32.517 32.500 0.006 0.000 0.732 46 K HN 0.181 nan 8.250 nan 0.000 0.451 47 A N 1.082 123.910 122.820 0.013 0.000 1.844 47 A HA 0.101 4.421 4.320 -0.000 0.000 0.212 47 A C 2.339 179.939 177.584 0.027 0.000 1.221 47 A CA 1.162 53.210 52.037 0.018 0.000 0.607 47 A CB -0.931 18.077 19.000 0.014 0.000 0.878 47 A HN 0.370 nan 8.150 nan 0.000 0.451 48 A N -0.103 122.731 122.820 0.023 0.000 1.986 48 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 48 A C 2.139 179.755 177.584 0.054 0.000 1.171 48 A CA 1.715 53.772 52.037 0.034 0.000 0.640 48 A CB -0.656 18.355 19.000 0.019 0.000 0.811 48 A HN 0.699 nan 8.150 nan 0.000 0.451 49 I N -0.970 119.622 120.570 0.036 0.000 2.193 49 I HA -0.187 3.983 4.170 -0.000 0.000 0.240 49 I C 2.298 178.470 176.117 0.091 0.000 1.084 49 I CA 1.672 62.998 61.300 0.044 0.000 1.365 49 I CB -0.344 37.661 38.000 0.008 0.000 1.064 49 I HN 0.418 nan 8.210 nan 0.000 0.410 50 E N 1.049 121.286 120.200 0.062 0.000 2.086 50 E HA -0.275 4.075 4.350 -0.000 0.000 0.200 50 E C 1.726 178.371 176.600 0.075 0.000 1.012 50 E CA 1.759 58.196 56.400 0.062 0.000 0.812 50 E CB -0.271 29.453 29.700 0.039 0.000 0.743 50 E HN 0.610 nan 8.360 nan 0.000 0.453 51 N N 0.021 118.765 118.700 0.073 0.000 2.364 51 N HA -0.177 4.563 4.740 -0.000 0.000 0.183 51 N C 1.495 177.055 175.510 0.083 0.000 1.022 51 N CA 0.849 53.937 53.050 0.063 0.000 0.883 51 N CB -0.285 38.233 38.487 0.051 0.000 0.965 51 N HN 0.348 nan 8.380 nan 0.000 0.438 52 Y N 1.426 121.725 120.300 -0.001 0.000 2.475 52 Y HA 0.109 4.659 4.550 -0.000 0.000 0.289 52 Y C 1.529 177.431 175.900 0.004 0.000 1.121 52 Y CA 0.744 58.841 58.100 -0.006 0.000 1.257 52 Y CB 0.185 38.638 38.460 -0.012 0.000 1.026 52 Y HN 0.014 nan 8.280 nan 0.000 0.555 53 N N -0.113 118.697 118.700 0.182 0.000 2.402 53 N HA -0.108 4.632 4.740 -0.000 0.000 0.174 53 N C 1.621 177.154 175.510 0.039 0.000 1.027 53 N CA 0.660 53.781 53.050 0.119 0.000 0.891 53 N CB -0.288 38.270 38.487 0.119 0.000 1.016 53 N HN 0.495 nan 8.380 nan 0.000 0.439 54 Q N 0.690 120.508 119.800 0.030 0.000 2.050 54 Q HA -0.100 4.239 4.340 -0.000 0.000 0.202 54 Q C 1.998 177.990 176.000 -0.013 0.000 0.980 54 Q CA 1.208 57.018 55.803 0.011 0.000 0.840 54 Q CB 0.053 28.799 28.738 0.014 0.000 0.898 54 Q HN 0.199 nan 8.270 nan 0.000 0.424 55 L N 0.607 121.800 121.223 -0.050 0.000 2.068 55 L HA -0.059 4.281 4.340 -0.000 0.000 0.204 55 L C 2.219 179.035 176.870 -0.089 0.000 1.076 55 L CA 1.748 56.540 54.840 -0.080 0.000 0.753 55 L CB -0.347 41.633 42.059 -0.131 0.000 0.910 55 L HN 0.017 nan 8.230 nan 0.000 0.439 56 K N -0.388 119.903 120.400 -0.181 0.000 2.209 56 K HA -0.238 4.082 4.320 -0.000 0.000 0.204 56 K C 2.050 178.678 176.600 0.045 0.000 1.048 56 K CA 1.440 57.661 56.287 -0.109 0.000 0.940 56 K CB -0.058 32.309 32.500 -0.222 0.000 0.729 56 K HN 0.516 nan 8.250 nan 0.000 0.451 57 E N 0.387 120.601 120.200 0.022 0.000 2.204 57 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 57 E C 0.727 177.340 176.600 0.021 0.000 0.990 57 E CA 1.271 57.690 56.400 0.031 0.000 0.821 57 E CB 0.212 29.925 29.700 0.023 0.000 0.750 57 E HN 0.339 nan 8.360 nan 0.000 0.477 58 D N -0.371 120.042 120.400 0.022 0.000 2.271 58 D HA -0.116 4.524 4.640 -0.000 0.000 0.206 58 D C 1.470 177.786 176.300 0.026 0.000 0.967 58 D CA 0.339 54.346 54.000 0.012 0.000 0.867 58 D CB -0.324 40.481 40.800 0.009 0.000 0.960 58 D HN 0.302 nan 8.370 nan 0.000 0.509 59 Y N 1.960 122.221 120.300 -0.065 0.000 2.651 59 Y HA -0.096 4.454 4.550 -0.000 0.000 0.296 59 Y C 1.217 177.092 175.900 -0.042 0.000 1.150 59 Y CA 1.000 59.062 58.100 -0.063 0.000 1.348 59 Y CB -0.071 38.333 38.460 -0.093 0.000 0.983 59 Y HN -0.127 nan 8.280 nan 0.000 0.555 60 N N -1.482 117.103 118.700 -0.191 0.000 2.606 60 N HA -0.034 4.706 4.740 -0.000 0.000 0.208 60 N C 1.581 176.992 175.510 -0.165 0.000 1.046 60 N CA 1.350 54.245 53.050 -0.259 0.000 0.891 60 N CB -0.432 37.987 38.487 -0.113 0.000 1.344 60 N HN 0.200 nan 8.380 nan 0.000 0.437 61 T N 2.703 117.203 114.554 -0.091 0.000 2.822 61 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 61 T C 1.690 176.342 174.700 -0.080 0.000 1.064 61 T CA 0.677 62.737 62.100 -0.066 0.000 1.131 61 T CB 0.016 68.861 68.868 -0.038 0.000 0.858 61 T HN 0.075 nan 8.240 nan 0.000 0.483 62 L N 0.725 121.885 121.223 -0.106 0.000 2.249 62 L HA 0.233 4.573 4.340 -0.000 0.000 0.207 62 L C 2.116 178.898 176.870 -0.148 0.000 1.090 62 L CA 1.595 56.374 54.840 -0.102 0.000 0.802 62 L CB -0.623 41.387 42.059 -0.081 0.000 0.947 62 L HN 0.155 nan 8.230 nan 0.000 0.453 63 K N -0.433 119.819 120.400 -0.247 0.000 2.439 63 K HA -0.089 4.231 4.320 -0.000 0.000 0.197 63 K C 1.883 178.388 176.600 -0.159 0.000 1.041 63 K CA 0.442 56.566 56.287 -0.272 0.000 0.970 63 K CB 0.300 32.516 32.500 -0.474 0.000 0.773 63 K HN 0.318 nan 8.250 nan 0.000 0.479 64 R N 0.196 120.623 120.500 -0.122 0.000 2.041 64 R HA 0.023 4.363 4.340 -0.000 0.000 0.221 64 R C 1.928 178.192 176.300 -0.060 0.000 1.196 64 R CA 0.932 56.985 56.100 -0.078 0.000 0.969 64 R CB -0.351 29.912 30.300 -0.063 0.000 0.858 64 R HN 0.153 nan 8.270 nan 0.000 0.444 65 E N 1.266 121.434 120.200 -0.054 0.000 2.253 65 E HA -0.239 4.111 4.350 -0.000 0.000 0.202 65 E C 1.890 178.466 176.600 -0.040 0.000 1.014 65 E CA 0.916 57.291 56.400 -0.040 0.000 0.823 65 E CB -0.118 29.560 29.700 -0.036 0.000 0.736 65 E HN 0.220 nan 8.360 nan 0.000 0.478 66 L N 0.368 121.560 121.223 -0.051 0.000 2.217 66 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 66 L C 2.376 179.223 176.870 -0.038 0.000 1.107 66 L CA 1.272 56.086 54.840 -0.044 0.000 0.783 66 L CB -0.366 41.660 42.059 -0.056 0.000 0.919 66 L HN 0.119 nan 8.230 nan 0.000 0.442 67 S N -0.542 115.133 115.700 -0.042 0.000 2.414 67 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 67 S C 1.439 176.024 174.600 -0.025 0.000 1.022 67 S CA 1.014 59.194 58.200 -0.033 0.000 0.958 67 S CB -0.039 63.140 63.200 -0.036 0.000 0.797 67 S HN 0.456 nan 8.310 nan 0.000 0.493 68 D N 1.129 121.513 120.400 -0.026 0.000 2.178 68 D HA -0.003 4.637 4.640 -0.000 0.000 0.202 68 D C 1.909 178.199 176.300 -0.017 0.000 0.974 68 D CA 0.681 54.669 54.000 -0.020 0.000 0.841 68 D CB -0.109 40.679 40.800 -0.020 0.000 0.953 68 D HN 0.325 nan 8.370 nan 0.000 0.478 69 R N 0.680 121.169 120.500 -0.019 0.000 2.246 69 R HA 0.040 4.380 4.340 -0.000 0.000 0.199 69 R C 0.954 177.246 176.300 -0.013 0.000 0.984 69 R CA 0.310 56.401 56.100 -0.015 0.000 1.015 69 R CB -0.199 30.091 30.300 -0.016 0.000 0.930 69 R HN 0.174 nan 8.270 nan 0.000 0.475 70 D N 0.624 121.015 120.400 -0.015 0.000 2.340 70 D HA -0.029 4.611 4.640 -0.000 0.000 0.220 70 D C 0.402 176.695 176.300 -0.011 0.000 1.039 70 D CA 0.598 54.591 54.000 -0.013 0.000 0.866 70 D CB 0.353 41.144 40.800 -0.014 0.000 0.913 70 D HN 0.086 nan 8.370 nan 0.000 0.523 71 D N 0.115 120.509 120.400 -0.011 0.000 2.379 71 D HA 0.007 4.647 4.640 -0.000 0.000 0.218 71 D C 1.786 178.081 176.300 -0.008 0.000 1.006 71 D CA 0.273 54.267 54.000 -0.009 0.000 0.893 71 D CB 0.350 41.144 40.800 -0.010 0.000 1.019 71 D HN 0.217 nan 8.370 nan 0.000 0.503 72 E N 0.330 120.525 120.200 -0.008 0.000 2.046 72 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 72 E C 2.009 178.605 176.600 -0.006 0.000 0.982 72 E CA 0.565 56.961 56.400 -0.007 0.000 0.800 72 E CB 0.271 29.966 29.700 -0.008 0.000 0.756 72 E HN -0.001 nan 8.360 nan 0.000 0.449 73 V N 1.857 121.767 119.914 -0.007 0.000 2.867 73 V HA -0.240 3.880 4.120 -0.000 0.000 0.260 73 V C 2.165 178.256 176.094 -0.005 0.000 1.099 73 V CA 1.547 63.844 62.300 -0.006 0.000 1.122 73 V CB -0.447 31.372 31.823 -0.006 0.000 0.708 73 V HN 0.215 nan 8.190 nan 0.000 0.490 74 K N 1.165 121.562 120.400 -0.005 0.000 2.019 74 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 74 K C 2.495 179.093 176.600 -0.004 0.000 1.032 74 K CA 0.949 57.233 56.287 -0.005 0.000 0.947 74 K CB -0.246 32.251 32.500 -0.005 0.000 0.757 74 K HN 0.433 nan 8.250 nan 0.000 0.444 75 R N 1.176 121.674 120.500 -0.004 0.000 2.083 75 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 75 R C 2.382 178.680 176.300 -0.004 0.000 1.137 75 R CA 1.692 57.790 56.100 -0.004 0.000 0.951 75 R CB -1.125 29.173 30.300 -0.004 0.000 0.851 75 R HN 0.238 nan 8.270 nan 0.000 0.434 76 L N 0.601 121.821 121.223 -0.004 0.000 2.042 76 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 76 L C 2.753 179.621 176.870 -0.003 0.000 1.076 76 L CA 1.490 56.327 54.840 -0.004 0.000 0.749 76 L CB -0.561 41.496 42.059 -0.004 0.000 0.893 76 L HN 0.244 nan 8.230 nan 0.000 0.432 77 R N 0.102 120.600 120.500 -0.003 0.000 2.357 77 R HA -0.115 4.225 4.340 -0.000 0.000 0.202 77 R C 1.387 177.686 176.300 -0.002 0.000 1.047 77 R CA 0.662 56.761 56.100 -0.003 0.000 1.034 77 R CB 0.004 30.302 30.300 -0.003 0.000 0.875 77 R HN 0.538 nan 8.270 nan 0.000 0.473 78 E N -0.933 119.265 120.200 -0.003 0.000 2.465 78 E HA -0.016 4.334 4.350 -0.000 0.000 0.209 78 E C 0.370 176.969 176.600 -0.002 0.000 0.951 78 E CA 0.087 56.486 56.400 -0.002 0.000 0.997 78 E CB 0.569 30.267 29.700 -0.002 0.000 1.025 78 E HN 0.183 nan 8.360 nan 0.000 0.500 79 D N 0.223 120.621 120.400 -0.002 0.000 2.346 79 D HA 0.082 4.722 4.640 -0.000 0.000 0.206 79 D C 1.573 177.871 176.300 -0.002 0.000 1.001 79 D CA 0.426 54.425 54.000 -0.002 0.000 0.871 79 D CB 0.470 41.269 40.800 -0.003 0.000 0.943 79 D HN 0.146 nan 8.370 nan 0.000 0.518 80 I N 0.616 121.184 120.570 -0.002 0.000 2.364 80 I HA -0.033 4.137 4.170 -0.000 0.000 0.241 80 I C 2.231 178.347 176.117 -0.002 0.000 1.082 80 I CA 0.489 61.788 61.300 -0.002 0.000 1.401 80 I CB -0.194 37.805 38.000 -0.002 0.000 1.126 80 I HN -0.094 nan 8.210 nan 0.000 0.429 81 A N 0.818 123.637 122.820 -0.002 0.000 2.131 81 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 81 A C 2.290 179.873 177.584 -0.002 0.000 1.158 81 A CA 1.699 53.735 52.037 -0.002 0.000 0.665 81 A CB -0.560 18.439 19.000 -0.002 0.000 0.795 81 A HN 0.381 nan 8.150 nan 0.000 0.460 82 K N -0.176 120.223 120.400 -0.002 0.000 1.991 82 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 82 K C 1.900 178.499 176.600 -0.002 0.000 1.045 82 K CA 1.467 57.753 56.287 -0.002 0.000 0.937 82 K CB -0.194 32.305 32.500 -0.002 0.000 0.720 82 K HN 0.582 nan 8.250 nan 0.000 0.438 83 E N 0.399 120.598 120.200 -0.002 0.000 2.047 83 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 83 E C 2.007 178.606 176.600 -0.002 0.000 0.987 83 E CA 0.846 57.245 56.400 -0.002 0.000 0.799 83 E CB -0.086 29.613 29.700 -0.002 0.000 0.752 83 E HN 0.315 nan 8.360 nan 0.000 0.449 84 N N 1.059 119.758 118.700 -0.002 0.000 2.036 84 N HA -0.225 4.515 4.740 -0.000 0.000 0.195 84 N C 1.701 177.210 175.510 -0.001 0.000 1.037 84 N CA 1.262 54.311 53.050 -0.002 0.000 0.855 84 N CB -0.149 38.337 38.487 -0.002 0.000 1.033 84 N HN 0.253 nan 8.380 nan 0.000 0.423 85 E N -0.181 120.018 120.200 -0.001 0.000 2.435 85 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 85 E C 1.723 178.322 176.600 -0.001 0.000 1.029 85 E CA -0.050 56.350 56.400 -0.001 0.000 0.865 85 E CB 0.150 29.849 29.700 -0.001 0.000 0.833 85 E HN 0.105 nan 8.360 nan 0.000 0.510 86 L N 0.631 121.853 121.223 -0.001 0.000 2.162 86 L HA 0.037 4.377 4.340 -0.000 0.000 0.205 86 L C 1.878 178.747 176.870 -0.001 0.000 1.086 86 L CA 1.178 56.018 54.840 -0.001 0.000 0.778 86 L CB 0.012 42.070 42.059 -0.001 0.000 0.928 86 L HN -0.048 nan 8.230 nan 0.000 0.446 87 R N -1.073 119.426 120.500 -0.002 0.000 2.235 87 R HA 0.042 4.382 4.340 -0.000 0.000 0.213 87 R C 1.927 178.226 176.300 -0.002 0.000 1.059 87 R CA 1.138 57.237 56.100 -0.002 0.000 0.997 87 R CB -1.179 29.119 30.300 -0.002 0.000 0.884 87 R HN 0.353 nan 8.270 nan 0.000 0.462 88 T N 1.273 115.826 114.554 -0.001 0.000 2.812 88 T HA -0.039 4.311 4.350 -0.000 0.000 0.264 88 T C 1.662 176.361 174.700 -0.001 0.000 1.042 88 T CA 1.146 63.245 62.100 -0.001 0.000 1.140 88 T CB 0.094 68.962 68.868 -0.001 0.000 0.870 88 T HN 0.270 nan 8.240 nan 0.000 0.445 89 K N 1.001 121.400 120.400 -0.001 0.000 2.228 89 K HA 0.211 4.531 4.320 -0.000 0.000 0.202 89 K C 2.529 179.128 176.600 -0.001 0.000 1.051 89 K CA 0.740 57.026 56.287 -0.001 0.000 0.960 89 K CB -0.069 32.431 32.500 -0.001 0.000 0.743 89 K HN 0.226 nan 8.250 nan 0.000 0.458 90 A N 1.857 124.676 122.820 -0.001 0.000 1.872 90 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 90 A C 1.812 179.395 177.584 -0.002 0.000 1.187 90 A CA 1.247 53.283 52.037 -0.001 0.000 0.614 90 A CB -0.248 18.751 19.000 -0.002 0.000 0.826 90 A HN 0.237 nan 8.150 nan 0.000 0.442 91 E N -0.644 119.555 120.200 -0.002 0.000 2.274 91 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 91 E C 1.927 178.526 176.600 -0.002 0.000 0.996 91 E CA 0.931 57.330 56.400 -0.002 0.000 0.840 91 E CB -0.010 29.689 29.700 -0.002 0.000 0.772 91 E HN 0.829 nan 8.360 nan 0.000 0.491 92 E N 1.357 121.556 120.200 -0.002 0.000 2.051 92 E HA -0.192 4.158 4.350 -0.000 0.000 0.189 92 E C 2.008 178.607 176.600 -0.001 0.000 0.979 92 E CA 0.707 57.106 56.400 -0.002 0.000 0.803 92 E CB 0.148 29.848 29.700 -0.001 0.000 0.761 92 E HN 0.159 nan 8.360 nan 0.000 0.451 93 E N 0.113 120.313 120.200 -0.001 0.000 2.017 93 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 93 E C 2.032 178.631 176.600 -0.001 0.000 0.997 93 E CA 1.079 57.479 56.400 -0.001 0.000 0.804 93 E CB -0.211 29.489 29.700 -0.001 0.000 0.757 93 E HN 0.330 nan 8.360 nan 0.000 0.448 94 A N 1.468 124.287 122.820 -0.002 0.000 1.958 94 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 94 A C 2.010 179.593 177.584 -0.002 0.000 1.178 94 A CA 2.030 54.066 52.037 -0.002 0.000 0.642 94 A CB -0.777 18.221 19.000 -0.002 0.000 0.816 94 A HN 0.433 nan 8.150 nan 0.000 0.453 95 D N -0.409 119.990 120.400 -0.002 0.000 2.123 95 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 95 D C 1.899 178.197 176.300 -0.003 0.000 0.992 95 D CA 1.504 55.503 54.000 -0.003 0.000 0.833 95 D CB -0.121 40.678 40.800 -0.003 0.000 0.954 95 D HN 0.528 nan 8.370 nan 0.000 0.455 96 K N -0.137 120.262 120.400 -0.002 0.000 2.057 96 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 96 K C 2.220 178.819 176.600 -0.001 0.000 1.049 96 K CA 0.476 56.762 56.287 -0.001 0.000 0.931 96 K CB -0.192 32.308 32.500 -0.001 0.000 0.714 96 K HN 0.089 nan 8.250 nan 0.000 0.440 97 L N 2.165 123.387 121.223 -0.001 0.000 1.989 97 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 97 L C 1.277 178.145 176.870 -0.002 0.000 1.071 97 L CA 1.839 56.678 54.840 -0.001 0.000 0.749 97 L CB -0.623 41.435 42.059 -0.001 0.000 0.890 97 L HN 0.133 nan 8.230 nan 0.000 0.431 98 N N -0.348 118.350 118.700 -0.004 0.000 2.513 98 N HA -0.149 4.591 4.740 -0.000 0.000 0.187 98 N C 1.189 176.695 175.510 -0.006 0.000 1.056 98 N CA 0.932 53.979 53.050 -0.005 0.000 0.907 98 N CB -0.127 38.356 38.487 -0.006 0.000 0.954 98 N HN 0.387 nan 8.380 nan 0.000 0.445 99 K N -0.451 119.946 120.400 -0.004 0.000 2.412 99 K HA 0.159 4.479 4.320 -0.000 0.000 0.202 99 K C 1.250 177.849 176.600 -0.002 0.000 1.102 99 K CA 0.064 56.349 56.287 -0.004 0.000 1.027 99 K CB 0.817 33.315 32.500 -0.003 0.000 0.931 99 K HN 0.275 nan 8.250 nan 0.000 0.557 100 E N 0.931 121.131 120.200 -0.000 0.000 2.140 100 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 100 E C 1.695 178.297 176.600 0.003 0.000 0.973 100 E CA 0.402 56.803 56.400 0.002 0.000 0.829 100 E CB 0.463 30.164 29.700 0.002 0.000 0.781 100 E HN -0.140 nan 8.360 nan 0.000 0.466 101 V N 2.611 122.526 119.914 0.001 0.000 2.261 101 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 101 V C 2.399 178.493 176.094 0.000 0.000 1.047 101 V CA 2.378 64.679 62.300 0.001 0.000 1.015 101 V CB -0.822 31.000 31.823 -0.001 0.000 0.642 101 V HN 0.457 nan 8.190 nan 0.000 0.446 102 E N 0.044 120.241 120.200 -0.005 0.000 2.171 102 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 102 E C 1.633 178.230 176.600 -0.004 0.000 0.997 102 E CA 1.902 58.295 56.400 -0.011 0.000 0.810 102 E CB -0.413 29.277 29.700 -0.016 0.000 0.738 102 E HN 0.594 nan 8.360 nan 0.000 0.467 103 D N 0.836 121.238 120.400 0.003 0.000 2.077 103 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 103 D C 2.061 178.373 176.300 0.019 0.000 0.986 103 D CA 0.861 54.867 54.000 0.010 0.000 0.829 103 D CB -0.289 40.517 40.800 0.009 0.000 0.983 103 D HN 0.164 nan 8.370 nan 0.000 0.453 104 L N 1.019 122.252 121.223 0.017 0.000 2.129 104 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 104 L C 2.410 179.300 176.870 0.034 0.000 1.087 104 L CA 2.033 56.886 54.840 0.022 0.000 0.757 104 L CB -0.884 41.184 42.059 0.016 0.000 0.896 104 L HN 0.145 nan 8.230 nan 0.000 0.434 105 T N -4.401 110.171 114.554 0.031 0.000 2.976 105 T HA 0.095 4.445 4.350 -0.000 0.000 0.257 105 T C 1.856 176.601 174.700 0.075 0.000 1.051 105 T CA 0.539 62.666 62.100 0.045 0.000 1.141 105 T CB -0.621 68.258 68.868 0.019 0.000 0.881 105 T HN 0.255 nan 8.240 nan 0.000 0.461 106 A N 1.385 124.231 122.820 0.045 0.000 2.067 106 A HA 0.131 4.451 4.320 -0.000 0.000 0.219 106 A C 2.464 180.126 177.584 0.131 0.000 1.158 106 A CA 1.471 53.544 52.037 0.061 0.000 0.661 106 A CB -0.702 18.305 19.000 0.011 0.000 0.801 106 A HN 0.531 nan 8.150 nan 0.000 0.452 107 S N -1.075 114.680 115.700 0.092 0.000 2.503 107 S HA 0.076 4.546 4.470 -0.000 0.000 0.217 107 S C 1.539 176.186 174.600 0.078 0.000 0.999 107 S CA 0.577 58.823 58.200 0.078 0.000 0.914 107 S CB 0.022 63.249 63.200 0.046 0.000 0.782 107 S HN 0.469 nan 8.310 nan 0.000 0.520 108 L N 0.567 121.847 121.223 0.095 0.000 2.270 108 L HA 0.317 4.657 4.340 -0.000 0.000 0.210 108 L C 1.635 178.569 176.870 0.107 0.000 1.104 108 L CA 1.164 56.052 54.840 0.079 0.000 0.804 108 L CB -0.498 41.605 42.059 0.074 0.000 0.937 108 L HN 0.267 nan 8.230 nan 0.000 0.450 109 F N 0.395 120.345 119.950 -0.001 0.000 2.053 109 F HA -0.160 4.367 4.527 -0.000 0.000 0.292 109 F C 2.284 178.084 175.800 -0.001 0.000 1.125 109 F CA 1.904 59.904 58.000 -0.001 0.000 1.193 109 F CB -0.529 38.471 39.000 -0.000 0.000 0.996 109 F HN 0.107 nan 8.300 nan 0.000 0.470 110 D N 0.367 120.847 120.400 0.133 0.000 2.172 110 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 110 D C 1.856 178.092 176.300 -0.107 0.000 0.999 110 D CA 1.506 55.498 54.000 -0.012 0.000 0.856 110 D CB -0.237 40.617 40.800 0.089 0.000 0.934 110 D HN 0.413 nan 8.370 nan 0.000 0.453 111 E N -0.051 120.113 120.200 -0.060 0.000 2.478 111 E HA -0.038 4.312 4.350 -0.000 0.000 0.198 111 E C 1.680 178.216 176.600 -0.107 0.000 1.046 111 E CA 0.133 56.495 56.400 -0.063 0.000 0.870 111 E CB 0.097 29.782 29.700 -0.025 0.000 0.818 111 E HN 0.276 nan 8.360 nan 0.000 0.527 112 A N 1.325 124.030 122.820 -0.191 0.000 1.911 112 A HA -0.061 4.259 4.320 -0.000 0.000 0.212 112 A C 1.838 179.280 177.584 -0.238 0.000 1.189 112 A CA 0.491 52.400 52.037 -0.213 0.000 0.639 112 A CB -0.096 18.736 19.000 -0.280 0.000 0.839 112 A HN 0.124 nan 8.150 nan 0.000 0.449 113 N N 1.086 119.586 118.700 -0.334 0.000 2.188 113 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 113 N C 1.371 176.797 175.510 -0.140 0.000 1.018 113 N CA 1.082 53.985 53.050 -0.246 0.000 0.858 113 N CB -0.647 37.684 38.487 -0.261 0.000 0.989 113 N HN 0.479 nan 8.380 nan 0.000 0.426 114 N N 0.845 119.472 118.700 -0.122 0.000 2.104 114 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 114 N C 1.597 177.067 175.510 -0.068 0.000 1.024 114 N CA 0.792 53.797 53.050 -0.075 0.000 0.853 114 N CB -0.028 38.424 38.487 -0.059 0.000 1.008 114 N HN 0.148 nan 8.380 nan 0.000 0.424 115 L N 0.982 122.158 121.223 -0.079 0.000 2.307 115 L HA 0.004 4.344 4.340 -0.000 0.000 0.211 115 L C 2.253 179.079 176.870 -0.073 0.000 1.099 115 L CA 0.615 55.414 54.840 -0.068 0.000 0.816 115 L CB -0.339 41.683 42.059 -0.062 0.000 0.952 115 L HN -0.030 nan 8.230 nan 0.000 0.455 116 V N -1.951 117.912 119.914 -0.085 0.000 2.261 116 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 116 V C 2.510 178.562 176.094 -0.070 0.000 1.047 116 V CA 1.588 63.841 62.300 -0.079 0.000 1.015 116 V CB -2.043 29.730 31.823 -0.084 0.000 0.642 116 V HN 0.348 nan 8.190 nan 0.000 0.446 117 A N 0.409 123.192 122.820 -0.062 0.000 1.930 117 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 117 A C 2.182 179.734 177.584 -0.053 0.000 1.175 117 A CA 1.689 53.699 52.037 -0.045 0.000 0.627 117 A CB -0.935 18.047 19.000 -0.031 0.000 0.815 117 A HN 0.674 nan 8.150 nan 0.000 0.443 118 D N 0.446 120.812 120.400 -0.055 0.000 2.149 118 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 118 D C 1.935 178.193 176.300 -0.070 0.000 1.001 118 D CA 1.886 55.855 54.000 -0.053 0.000 0.849 118 D CB -0.086 40.684 40.800 -0.049 0.000 0.939 118 D HN 0.363 nan 8.370 nan 0.000 0.449 119 A N 0.767 123.534 122.820 -0.088 0.000 1.943 119 A HA 0.034 4.354 4.320 -0.000 0.000 0.213 119 A C 1.615 179.085 177.584 -0.190 0.000 1.181 119 A CA 0.133 52.100 52.037 -0.116 0.000 0.653 119 A CB -0.006 18.932 19.000 -0.103 0.000 0.833 119 A HN 0.068 nan 8.150 nan 0.000 0.451 123 K N 1.153 121.427 120.400 -0.209 0.000 1.991 123 K HA -0.110 4.210 4.320 -0.000 0.000 0.212 123 K C 1.615 178.116 176.600 -0.166 0.000 1.049 123 K CA 2.040 58.172 56.287 -0.257 0.000 0.932 123 K CB -0.325 31.897 32.500 -0.464 0.000 0.717 123 K HN 0.278 nan 8.250 nan 0.000 0.441 124 Y N 0.378 120.675 120.300 -0.006 0.000 2.333 124 Y HA -0.203 4.347 4.550 0.000 0.000 0.290 124 Y C 2.372 178.270 175.900 -0.005 0.000 1.144 124 Y CA 0.236 58.333 58.100 -0.005 0.000 1.228 124 Y CB -0.142 38.314 38.460 -0.005 0.000 0.985 124 Y HN 0.285 nan 8.280 nan 0.000 0.542 125 A N 0.637 123.520 122.820 0.104 0.000 1.841 125 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 125 A C 2.116 179.725 177.584 0.042 0.000 1.195 125 A CA 1.446 53.520 52.037 0.062 0.000 0.611 125 A CB -0.753 18.266 19.000 0.031 0.000 0.835 125 A HN 0.327 nan 8.150 nan 0.000 0.443 126 I N 0.155 120.736 120.570 0.019 0.000 2.226 126 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 126 I C 2.391 178.523 176.117 0.025 0.000 1.100 126 I CA 1.873 63.181 61.300 0.012 0.000 1.374 126 I CB -1.197 36.799 38.000 -0.007 0.000 1.057 126 I HN 0.600 nan 8.210 nan 0.000 0.413 127 E N 0.704 120.930 120.200 0.042 0.000 2.338 127 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 127 E C 2.250 178.889 176.600 0.066 0.000 1.007 127 E CA 0.680 57.117 56.400 0.062 0.000 0.849 127 E CB 0.127 29.892 29.700 0.109 0.000 0.774 127 E HN 0.475 nan 8.360 nan 0.000 0.506 128 I N 0.110 120.720 120.570 0.066 0.000 2.867 128 I HA -0.135 4.035 4.170 -0.000 0.000 0.265 128 I C 1.997 178.133 176.117 0.030 0.000 1.162 128 I CA 0.137 61.466 61.300 0.049 0.000 1.471 128 I CB 0.105 38.136 38.000 0.052 0.000 1.123 128 I HN 0.181 nan 8.210 nan 0.000 0.440 129 L N 0.632 121.871 121.223 0.027 0.000 2.042 129 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 129 L C 1.991 178.870 176.870 0.015 0.000 1.076 129 L CA 1.865 56.715 54.840 0.018 0.000 0.749 129 L CB -0.792 41.276 42.059 0.014 0.000 0.893 129 L HN 0.365 nan 8.230 nan 0.000 0.432 130 N N -0.397 118.313 118.700 0.018 0.000 2.289 130 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 130 N C 1.706 177.225 175.510 0.015 0.000 1.016 130 N CA 0.852 53.911 53.050 0.015 0.000 0.872 130 N CB 0.063 38.560 38.487 0.016 0.000 0.973 130 N HN 0.388 nan 8.380 nan 0.000 0.433 131 K N 0.906 121.317 120.400 0.018 0.000 2.067 131 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 131 K C 2.108 178.714 176.600 0.010 0.000 1.048 131 K CA 0.337 56.632 56.287 0.014 0.000 0.954 131 K CB -0.046 32.464 32.500 0.016 0.000 0.737 131 K HN 0.056 nan 8.250 nan 0.000 0.444 132 R N 1.265 121.771 120.500 0.011 0.000 2.193 132 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 132 R C 1.830 178.134 176.300 0.007 0.000 1.110 132 R CA 1.038 57.143 56.100 0.008 0.000 0.988 132 R CB -0.033 30.272 30.300 0.008 0.000 0.871 132 R HN 0.119 nan 8.270 nan 0.000 0.458 133 L N 0.297 121.524 121.223 0.008 0.000 2.354 133 L HA 0.097 4.437 4.340 -0.000 0.000 0.212 133 L C 1.828 178.701 176.870 0.006 0.000 1.091 133 L CA 1.413 56.257 54.840 0.006 0.000 0.828 133 L CB -0.240 41.823 42.059 0.007 0.000 0.973 133 L HN -0.019 nan 8.230 nan 0.000 0.461 134 T N -0.186 114.372 114.554 0.006 0.000 2.746 134 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 134 T C 1.557 176.260 174.700 0.004 0.000 1.039 134 T CA 1.913 64.016 62.100 0.006 0.000 1.142 134 T CB -0.008 68.864 68.868 0.007 0.000 0.866 134 T HN 0.466 nan 8.240 nan 0.000 0.444 135 E N 0.641 120.843 120.200 0.004 0.000 2.190 135 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 135 E C 2.190 178.792 176.600 0.002 0.000 0.978 135 E CA 0.292 56.693 56.400 0.003 0.000 0.839 135 E CB -0.113 29.588 29.700 0.002 0.000 0.787 135 E HN 0.483 nan 8.360 nan 0.000 0.473 136 Q N 0.997 120.799 119.800 0.003 0.000 2.439 136 Q HA -0.105 4.235 4.340 -0.000 0.000 0.211 136 Q C 1.346 177.347 176.000 0.002 0.000 0.978 136 Q CA 0.797 56.602 55.803 0.003 0.000 0.897 136 Q CB 0.159 28.899 28.738 0.003 0.000 0.956 136 Q HN 0.299 nan 8.270 nan 0.000 0.483 137 L N -0.770 120.454 121.223 0.002 0.000 2.857 137 L HA 0.280 4.620 4.340 -0.000 0.000 0.249 137 L C 1.540 178.411 176.870 0.002 0.000 1.172 137 L CA -0.178 54.663 54.840 0.002 0.000 0.980 137 L CB 0.234 42.295 42.059 0.002 0.000 1.299 137 L HN 0.037 nan 8.230 nan 0.000 0.535 138 R N 0.295 120.796 120.500 0.002 0.000 2.206 138 R HA 0.050 4.390 4.340 -0.000 0.000 0.198 138 R C 1.169 177.469 176.300 0.001 0.000 0.986 138 R CA 0.371 56.472 56.100 0.001 0.000 1.029 138 R CB 0.266 30.566 30.300 0.001 0.000 0.966 138 R HN 0.313 nan 8.270 nan 0.000 0.487 139 E N 0.673 120.874 120.200 0.001 0.000 2.494 139 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 139 E C 1.056 177.657 176.600 0.001 0.000 1.074 139 E CA 0.478 56.879 56.400 0.001 0.000 0.867 139 E CB 0.325 30.026 29.700 0.001 0.000 0.924 139 E HN 0.095 nan 8.360 nan 0.000 0.502 140 K N 0.378 120.778 120.400 0.001 0.000 2.438 140 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 140 K C -0.185 176.415 176.600 0.001 0.000 1.081 140 K CA -0.047 56.241 56.287 0.001 0.000 1.053 140 K CB 0.738 33.239 32.500 0.001 0.000 0.908 140 K HN -0.069 nan 8.250 nan 0.000 0.556 144 L N 0.000 121.223 121.223 0.000 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 144 L CA 0.000 54.840 54.840 0.000 0.000 0.813 144 L CB 0.000 42.059 42.059 0.000 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502