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_R DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQLREK D 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 1.773 121.973 120.200 -0.000 0.000 2.147 32 E HA -0.301 4.050 4.350 0.003 0.000 0.199 32 E C 1.625 178.225 176.600 -0.000 0.000 1.005 32 E CA 2.538 58.938 56.400 -0.000 0.000 0.810 32 E CB 0.181 29.881 29.700 -0.000 0.000 0.736 32 E HN 0.496 nan 8.360 nan 0.000 0.460 33 E N 0.051 120.251 120.200 -0.000 0.000 2.057 33 E HA -0.057 4.295 4.350 0.003 0.000 0.190 33 E C 2.090 178.689 176.600 -0.001 0.000 0.969 33 E CA 1.229 57.629 56.400 -0.001 0.000 0.812 33 E CB -0.461 29.238 29.700 -0.001 0.000 0.777 33 E HN 0.364 nan 8.360 nan 0.000 0.455 34 Q N -0.428 119.372 119.800 -0.001 0.000 2.297 34 Q HA -0.159 4.183 4.340 0.003 0.000 0.208 34 Q C 1.931 177.930 176.000 -0.001 0.000 0.981 34 Q CA 1.281 57.083 55.803 -0.001 0.000 0.876 34 Q CB -0.028 28.710 28.738 -0.001 0.000 0.921 34 Q HN 0.335 nan 8.270 nan 0.000 0.446 35 L N -0.079 121.144 121.223 -0.001 0.000 2.130 35 L HA -0.012 4.330 4.340 0.003 0.000 0.200 35 L C 1.843 178.713 176.870 -0.000 0.000 1.075 35 L CA 1.760 56.600 54.840 -0.001 0.000 0.768 35 L CB -0.551 41.508 42.059 -0.000 0.000 0.933 35 L HN 0.098 nan 8.230 nan 0.000 0.451 36 N N -0.211 118.489 118.700 -0.000 0.000 2.166 36 N HA -0.257 4.485 4.740 0.003 0.000 0.186 36 N C 1.900 177.410 175.510 -0.000 0.000 1.019 36 N CA 1.727 54.777 53.050 -0.000 0.000 0.856 36 N CB -0.131 38.356 38.487 -0.000 0.000 0.993 36 N HN 0.415 nan 8.380 nan 0.000 0.426 37 K N -0.442 119.958 120.400 -0.000 0.000 1.991 37 K HA -0.025 4.297 4.320 0.003 0.000 0.207 37 K C 2.036 178.636 176.600 -0.001 0.000 1.045 37 K CA 1.248 57.535 56.287 -0.001 0.000 0.937 37 K CB -0.582 31.918 32.500 -0.001 0.000 0.720 37 K HN 0.098 nan 8.250 nan 0.000 0.438 38 S N 0.855 116.554 115.700 -0.001 0.000 2.423 38 S HA -0.175 4.296 4.470 0.003 0.000 0.238 38 S C 1.857 176.456 174.600 -0.001 0.000 1.028 38 S CA 1.303 59.502 58.200 -0.001 0.000 1.000 38 S CB -0.270 62.929 63.200 -0.002 0.000 0.797 38 S HN 0.397 nan 8.310 nan 0.000 0.487 39 L N 1.177 122.399 121.223 -0.001 0.000 2.131 39 L HA 0.272 4.614 4.340 0.003 0.000 0.206 39 L C 1.946 178.817 176.870 0.000 0.000 1.087 39 L CA 1.665 56.505 54.840 -0.000 0.000 0.767 39 L CB -0.507 41.552 42.059 0.000 0.000 0.917 39 L HN 0.083 nan 8.230 nan 0.000 0.441 40 K N -1.312 119.088 120.400 0.000 0.000 2.487 40 K HA 0.046 4.368 4.320 0.003 0.000 0.192 40 K C 1.496 178.096 176.600 0.000 0.000 1.027 40 K CA 1.009 57.296 56.287 0.001 0.000 1.054 40 K CB -0.240 32.261 32.500 0.001 0.000 0.824 40 K HN 0.323 nan 8.250 nan 0.000 0.510 41 T N 0.073 114.626 114.554 -0.001 0.000 2.904 41 T HA 0.151 4.503 4.350 0.003 0.000 0.243 41 T C 1.651 176.350 174.700 -0.001 0.000 1.024 41 T CA 0.725 62.824 62.100 -0.001 0.000 1.158 41 T CB -0.082 68.785 68.868 -0.002 0.000 0.867 41 T HN 0.065 nan 8.240 nan 0.000 0.429 42 I N 1.855 122.424 120.570 -0.001 0.000 2.194 42 I HA -0.242 3.930 4.170 0.003 0.000 0.246 42 I C 2.824 178.941 176.117 0.000 0.000 1.093 42 I CA 1.306 62.605 61.300 -0.001 0.000 1.355 42 I CB -0.431 37.568 38.000 -0.001 0.000 1.046 42 I HN 0.208 nan 8.210 nan 0.000 0.413 43 A N 0.402 123.223 122.820 0.001 0.000 2.067 43 A HA -0.181 4.140 4.320 0.003 0.000 0.219 43 A C 2.432 180.018 177.584 0.004 0.000 1.158 43 A CA 1.958 53.996 52.037 0.003 0.000 0.661 43 A CB -0.538 18.464 19.000 0.003 0.000 0.801 43 A HN 0.560 nan 8.150 nan 0.000 0.452 44 S N -0.929 114.773 115.700 0.002 0.000 2.458 44 S HA -0.086 4.386 4.470 0.003 0.000 0.223 44 S C 1.853 176.455 174.600 0.003 0.000 1.019 44 S CA 0.748 58.950 58.200 0.003 0.000 0.937 44 S CB -0.346 62.855 63.200 0.002 0.000 0.788 44 S HN 0.671 nan 8.310 nan 0.000 0.511 45 Q N 1.271 121.071 119.800 -0.000 0.000 2.046 45 Q HA -0.018 4.323 4.340 0.003 0.000 0.200 45 Q C 2.286 178.286 176.000 0.000 0.000 0.975 45 Q CA 1.236 57.038 55.803 -0.003 0.000 0.836 45 Q CB -0.269 28.465 28.738 -0.006 0.000 0.896 45 Q HN 0.446 nan 8.270 nan 0.000 0.428 46 K N 1.428 121.830 120.400 0.003 0.000 2.001 46 K HA -0.073 4.248 4.320 0.003 0.000 0.208 46 K C 1.856 178.463 176.600 0.013 0.000 1.048 46 K CA 1.507 57.798 56.287 0.007 0.000 0.932 46 K CB -0.304 32.200 32.500 0.006 0.000 0.715 46 K HN 0.149 nan 8.250 nan 0.000 0.437 47 A N 0.650 123.477 122.820 0.012 0.000 2.259 47 A HA 0.048 4.369 4.320 0.003 0.000 0.212 47 A C 2.058 179.654 177.584 0.021 0.000 1.178 47 A CA 1.531 53.577 52.037 0.015 0.000 0.734 47 A CB -0.448 18.559 19.000 0.012 0.000 0.774 47 A HN 0.502 nan 8.150 nan 0.000 0.481 48 A N 0.501 123.333 122.820 0.019 0.000 1.887 48 A HA 0.116 4.437 4.320 0.003 0.000 0.212 48 A C 2.038 179.649 177.584 0.044 0.000 1.198 48 A CA 1.035 53.087 52.037 0.025 0.000 0.628 48 A CB -0.490 18.516 19.000 0.011 0.000 0.847 48 A HN 0.868 nan 8.150 nan 0.000 0.449 49 I N -2.492 118.101 120.570 0.038 0.000 2.617 49 I HA -0.007 4.165 4.170 0.003 0.000 0.256 49 I C 1.917 178.090 176.117 0.093 0.000 1.167 49 I CA 1.881 63.220 61.300 0.064 0.000 1.469 49 I CB -0.433 37.585 38.000 0.028 0.000 1.098 49 I HN 0.398 nan 8.210 nan 0.000 0.436 50 E N 1.681 121.916 120.200 0.059 0.000 2.265 50 E HA -0.242 4.109 4.350 0.003 0.000 0.196 50 E C 1.707 178.340 176.600 0.055 0.000 0.996 50 E CA 0.969 57.400 56.400 0.051 0.000 0.832 50 E CB -0.013 29.706 29.700 0.032 0.000 0.756 50 E HN 0.506 nan 8.360 nan 0.000 0.491 51 N N -0.573 118.168 118.700 0.067 0.000 2.171 51 N HA -0.137 4.605 4.740 0.003 0.000 0.184 51 N C 1.307 176.861 175.510 0.073 0.000 1.021 51 N CA 0.860 53.945 53.050 0.059 0.000 0.854 51 N CB -0.238 38.284 38.487 0.060 0.000 0.994 51 N HN 0.288 nan 8.380 nan 0.000 0.426 52 Y N 1.546 121.840 120.300 -0.011 0.000 2.138 52 Y HA -0.036 4.514 4.550 0.001 0.000 0.286 52 Y C 1.834 177.726 175.900 -0.013 0.000 1.115 52 Y CA 1.442 59.530 58.100 -0.019 0.000 1.105 52 Y CB -0.606 37.838 38.460 -0.026 0.000 1.004 52 Y HN -0.013 nan 8.280 nan 0.000 0.494 53 N N 0.378 119.201 118.700 0.205 0.000 2.314 53 N HA -0.238 4.504 4.740 0.003 0.000 0.191 53 N C 1.532 177.044 175.510 0.003 0.000 1.007 53 N CA 1.659 54.770 53.050 0.102 0.000 0.883 53 N CB -0.248 38.305 38.487 0.111 0.000 0.969 53 N HN 0.590 nan 8.380 nan 0.000 0.441 54 Q N -1.016 118.776 119.800 -0.014 0.000 2.392 54 Q HA 0.157 4.499 4.340 0.003 0.000 0.219 54 Q C 1.571 177.538 176.000 -0.056 0.000 0.895 54 Q CA -0.002 55.787 55.803 -0.023 0.000 0.929 54 Q CB 0.230 28.966 28.738 -0.003 0.000 1.077 54 Q HN 0.250 nan 8.270 nan 0.000 0.532 55 L N 0.682 121.838 121.223 -0.111 0.000 2.209 55 L HA 0.033 4.375 4.340 0.003 0.000 0.207 55 L C 1.888 178.656 176.870 -0.170 0.000 1.094 55 L CA 1.374 56.137 54.840 -0.128 0.000 0.790 55 L CB 0.020 41.986 42.059 -0.156 0.000 0.932 55 L HN -0.068 nan 8.230 nan 0.000 0.447 56 K N 0.134 120.352 120.400 -0.303 0.000 2.442 56 K HA -0.171 4.151 4.320 0.003 0.000 0.198 56 K C 1.904 178.479 176.600 -0.041 0.000 1.042 56 K CA 1.279 57.406 56.287 -0.268 0.000 0.958 56 K CB -0.113 32.144 32.500 -0.406 0.000 0.766 56 K HN 0.558 nan 8.250 nan 0.000 0.474 57 E N -0.194 119.985 120.200 -0.036 0.000 2.170 57 E HA -0.113 4.239 4.350 0.003 0.000 0.191 57 E C 0.515 177.124 176.600 0.015 0.000 0.981 57 E CA 0.964 57.365 56.400 0.002 0.000 0.830 57 E CB 0.163 29.860 29.700 -0.004 0.000 0.775 57 E HN 0.341 nan 8.360 nan 0.000 0.470 58 D N -0.202 120.205 120.400 0.012 0.000 2.323 58 D HA -0.113 4.529 4.640 0.003 0.000 0.209 58 D C 1.298 177.629 176.300 0.051 0.000 0.973 58 D CA 0.442 54.452 54.000 0.018 0.000 0.874 58 D CB -0.130 40.674 40.800 0.008 0.000 0.930 58 D HN 0.323 nan 8.370 nan 0.000 0.521 59 Y N 1.356 121.612 120.300 -0.074 0.000 2.519 59 Y HA 0.039 4.590 4.550 0.001 0.000 0.287 59 Y C 1.519 177.391 175.900 -0.047 0.000 1.128 59 Y CA 0.787 58.847 58.100 -0.066 0.000 1.282 59 Y CB 0.151 38.555 38.460 -0.093 0.000 1.027 59 Y HN -0.180 nan 8.280 nan 0.000 0.551 60 N N -0.572 118.146 118.700 0.029 0.000 2.368 60 N HA -0.084 4.658 4.740 0.003 0.000 0.176 60 N C 1.782 177.241 175.510 -0.086 0.000 1.021 60 N CA 1.621 54.643 53.050 -0.047 0.000 0.888 60 N CB -0.347 38.157 38.487 0.029 0.000 0.995 60 N HN 0.506 nan 8.380 nan 0.000 0.437 61 T N -1.368 113.153 114.554 -0.055 0.000 3.055 61 T HA 0.144 4.495 4.350 0.003 0.000 0.265 61 T C 1.921 176.575 174.700 -0.077 0.000 1.111 61 T CA 0.453 62.522 62.100 -0.053 0.000 1.118 61 T CB -0.038 68.812 68.868 -0.029 0.000 0.909 61 T HN 0.044 nan 8.240 nan 0.000 0.501 62 L N -0.366 120.787 121.223 -0.117 0.000 2.286 62 L HA 0.316 4.658 4.340 0.003 0.000 0.203 62 L C 2.844 179.605 176.870 -0.182 0.000 1.068 62 L CA 0.549 55.313 54.840 -0.128 0.000 0.811 62 L CB -0.335 41.657 42.059 -0.113 0.000 0.989 62 L HN 0.155 nan 8.230 nan 0.000 0.467 63 K N 1.182 121.396 120.400 -0.309 0.000 2.147 63 K HA -0.182 4.140 4.320 0.003 0.000 0.205 63 K C 2.095 178.593 176.600 -0.171 0.000 1.049 63 K CA 1.322 57.423 56.287 -0.311 0.000 0.936 63 K CB 0.108 32.313 32.500 -0.491 0.000 0.722 63 K HN 0.280 nan 8.250 nan 0.000 0.446 64 R N -0.613 119.807 120.500 -0.134 0.000 2.310 64 R HA 0.049 4.391 4.340 0.003 0.000 0.202 64 R C 1.044 177.305 176.300 -0.065 0.000 0.933 64 R CA 0.690 56.740 56.100 -0.082 0.000 1.054 64 R CB 0.152 30.414 30.300 -0.063 0.000 0.985 64 R HN 0.184 nan 8.270 nan 0.000 0.489 65 E N 0.904 121.061 120.200 -0.072 0.000 2.216 65 E HA 0.056 4.407 4.350 0.003 0.000 0.192 65 E C 1.806 178.376 176.600 -0.049 0.000 0.973 65 E CA 0.256 56.625 56.400 -0.053 0.000 0.851 65 E CB 0.164 29.834 29.700 -0.050 0.000 0.804 65 E HN 0.295 nan 8.360 nan 0.000 0.477 66 L N 0.710 121.897 121.223 -0.061 0.000 1.988 66 L HA -0.164 4.178 4.340 0.003 0.000 0.207 66 L C 2.494 179.339 176.870 -0.040 0.000 1.071 66 L CA 1.051 55.861 54.840 -0.049 0.000 0.744 66 L CB -0.346 41.678 42.059 -0.058 0.000 0.893 66 L HN 0.065 nan 8.230 nan 0.000 0.433 67 S N -0.659 115.013 115.700 -0.046 0.000 2.400 67 S HA -0.234 4.237 4.470 0.003 0.000 0.232 67 S C 1.652 176.235 174.600 -0.029 0.000 1.025 67 S CA 1.448 59.627 58.200 -0.035 0.000 0.993 67 S CB -0.322 62.856 63.200 -0.037 0.000 0.808 67 S HN 0.456 nan 8.310 nan 0.000 0.478 68 D N 0.714 121.095 120.400 -0.032 0.000 2.183 68 D HA -0.058 4.584 4.640 0.003 0.000 0.203 68 D C 2.001 178.288 176.300 -0.022 0.000 0.969 68 D CA 0.703 54.688 54.000 -0.025 0.000 0.842 68 D CB 0.097 40.881 40.800 -0.027 0.000 0.957 68 D HN 0.139 nan 8.370 nan 0.000 0.484 69 R N 0.597 121.083 120.500 -0.023 0.000 2.127 69 R HA -0.017 4.324 4.340 0.003 0.000 0.217 69 R C 1.476 177.766 176.300 -0.017 0.000 1.074 69 R CA 0.479 56.568 56.100 -0.019 0.000 0.991 69 R CB -0.346 29.942 30.300 -0.020 0.000 0.895 69 R HN 0.287 nan 8.270 nan 0.000 0.450 70 D N 0.809 121.198 120.400 -0.019 0.000 2.310 70 D HA -0.125 4.517 4.640 0.003 0.000 0.212 70 D C 1.005 177.297 176.300 -0.013 0.000 0.965 70 D CA 0.962 54.953 54.000 -0.016 0.000 0.879 70 D CB -0.024 40.765 40.800 -0.017 0.000 0.921 70 D HN 0.141 nan 8.370 nan 0.000 0.510 71 D N 0.780 121.171 120.400 -0.014 0.000 2.144 71 D HA -0.088 4.554 4.640 0.003 0.000 0.200 71 D C 1.937 178.231 176.300 -0.010 0.000 0.978 71 D CA 0.739 54.732 54.000 -0.012 0.000 0.833 71 D CB 0.096 40.889 40.800 -0.013 0.000 0.961 71 D HN 0.277 nan 8.370 nan 0.000 0.470 72 E N -0.284 119.910 120.200 -0.011 0.000 2.072 72 E HA -0.089 4.262 4.350 0.003 0.000 0.190 72 E C 2.204 178.799 176.600 -0.008 0.000 0.982 72 E CA 0.409 56.803 56.400 -0.009 0.000 0.803 72 E CB 0.189 29.883 29.700 -0.010 0.000 0.755 72 E HN 0.099 nan 8.360 nan 0.000 0.453 73 V N 1.947 121.856 119.914 -0.009 0.000 2.332 73 V HA -0.310 3.811 4.120 0.003 0.000 0.248 73 V C 2.384 178.473 176.094 -0.007 0.000 1.055 73 V CA 1.968 64.263 62.300 -0.008 0.000 1.038 73 V CB -0.454 31.363 31.823 -0.009 0.000 0.651 73 V HN 0.222 nan 8.190 nan 0.000 0.450 74 K N 0.122 120.517 120.400 -0.007 0.000 1.973 74 K HA -0.181 4.141 4.320 0.003 0.000 0.210 74 K C 2.436 179.033 176.600 -0.006 0.000 1.045 74 K CA 1.485 57.769 56.287 -0.006 0.000 0.937 74 K CB -0.186 32.310 32.500 -0.007 0.000 0.721 74 K HN 0.332 nan 8.250 nan 0.000 0.438 75 R N 0.592 121.088 120.500 -0.006 0.000 2.112 75 R HA -0.181 4.160 4.340 0.003 0.000 0.242 75 R C 2.495 178.792 176.300 -0.005 0.000 1.137 75 R CA 2.099 58.196 56.100 -0.005 0.000 0.944 75 R CB -0.666 29.631 30.300 -0.006 0.000 0.857 75 R HN 0.271 nan 8.270 nan 0.000 0.435 76 L N 0.005 121.225 121.223 -0.005 0.000 2.023 76 L HA -0.096 4.246 4.340 0.003 0.000 0.205 76 L C 2.600 179.467 176.870 -0.004 0.000 1.073 76 L CA 0.958 55.795 54.840 -0.005 0.000 0.745 76 L CB -0.516 41.540 42.059 -0.005 0.000 0.900 76 L HN 0.125 nan 8.230 nan 0.000 0.435 77 R N 0.615 121.112 120.500 -0.005 0.000 2.170 77 R HA -0.173 4.169 4.340 0.003 0.000 0.242 77 R C 1.978 178.275 176.300 -0.004 0.000 1.145 77 R CA 1.187 57.284 56.100 -0.004 0.000 0.984 77 R CB -0.514 29.783 30.300 -0.004 0.000 0.869 77 R HN 0.565 nan 8.270 nan 0.000 0.455 78 E N 0.067 120.265 120.200 -0.004 0.000 2.051 78 E HA -0.108 4.243 4.350 0.003 0.000 0.189 78 E C 1.447 178.045 176.600 -0.003 0.000 0.979 78 E CA 0.741 57.139 56.400 -0.003 0.000 0.803 78 E CB 0.040 29.738 29.700 -0.004 0.000 0.761 78 E HN 0.300 nan 8.360 nan 0.000 0.451 79 D N 0.988 121.386 120.400 -0.003 0.000 2.084 79 D HA -0.145 4.497 4.640 0.003 0.000 0.194 79 D C 2.128 178.426 176.300 -0.003 0.000 0.990 79 D CA 0.921 54.919 54.000 -0.003 0.000 0.826 79 D CB -0.187 40.611 40.800 -0.003 0.000 0.971 79 D HN 0.160 nan 8.370 nan 0.000 0.453 80 I N 1.515 122.083 120.570 -0.003 0.000 2.076 80 I HA -0.289 3.882 4.170 0.003 0.000 0.237 80 I C 2.677 178.792 176.117 -0.003 0.000 1.059 80 I CA 1.144 62.442 61.300 -0.003 0.000 1.317 80 I CB -0.405 37.593 38.000 -0.003 0.000 1.037 80 I HN -0.080 nan 8.210 nan 0.000 0.398 81 A N 0.995 123.814 122.820 -0.003 0.000 1.869 81 A HA -0.306 4.016 4.320 0.003 0.000 0.218 81 A C 2.312 179.895 177.584 -0.003 0.000 1.203 81 A CA 2.272 54.307 52.037 -0.003 0.000 0.638 81 A CB -0.750 18.249 19.000 -0.003 0.000 0.831 81 A HN 0.370 nan 8.150 nan 0.000 0.450 82 K N -1.027 119.372 120.400 -0.003 0.000 2.063 82 K HA -0.217 4.104 4.320 0.003 0.000 0.208 82 K C 2.064 178.662 176.600 -0.002 0.000 1.048 82 K CA 1.628 57.914 56.287 -0.002 0.000 0.928 82 K CB -0.155 32.344 32.500 -0.002 0.000 0.713 82 K HN 0.544 nan 8.250 nan 0.000 0.442 83 E N 1.202 121.400 120.200 -0.002 0.000 2.265 83 E HA -0.154 4.198 4.350 0.003 0.000 0.196 83 E C 1.229 177.828 176.600 -0.002 0.000 0.996 83 E CA 1.194 57.593 56.400 -0.002 0.000 0.832 83 E CB -0.021 29.677 29.700 -0.003 0.000 0.756 83 E HN 0.239 nan 8.360 nan 0.000 0.491 84 N N 0.065 118.764 118.700 -0.002 0.000 2.415 84 N HA -0.035 4.707 4.740 0.003 0.000 0.176 84 N C 1.081 176.590 175.510 -0.002 0.000 1.042 84 N CA 0.665 53.713 53.050 -0.002 0.000 0.902 84 N CB 0.133 38.618 38.487 -0.002 0.000 0.986 84 N HN 0.384 nan 8.380 nan 0.000 0.447 85 E N 0.666 120.865 120.200 -0.002 0.000 2.086 85 E HA 0.083 4.435 4.350 0.003 0.000 0.190 85 E C 0.904 177.503 176.600 -0.002 0.000 0.975 85 E CA 0.482 56.880 56.400 -0.002 0.000 0.813 85 E CB 0.114 29.813 29.700 -0.002 0.000 0.768 85 E HN 0.255 nan 8.360 nan 0.000 0.457 86 L N 1.402 122.623 121.223 -0.002 0.000 2.737 86 L HA 0.218 4.559 4.340 0.003 0.000 0.236 86 L C 1.892 178.761 176.870 -0.002 0.000 1.219 86 L CA 0.031 54.870 54.840 -0.002 0.000 1.021 86 L CB -0.245 41.813 42.059 -0.002 0.000 1.291 86 L HN 0.102 nan 8.230 nan 0.000 0.470 87 R N -2.496 118.002 120.500 -0.002 0.000 2.444 87 R HA 0.109 4.451 4.340 0.003 0.000 0.201 87 R C 1.386 177.685 176.300 -0.003 0.000 0.861 87 R CA 0.256 56.355 56.100 -0.002 0.000 1.034 87 R CB -0.415 29.884 30.300 -0.002 0.000 1.347 87 R HN -0.117 nan 8.270 nan 0.000 0.659 88 T N 0.982 115.535 114.554 -0.003 0.000 3.118 88 T HA 0.133 4.484 4.350 0.003 0.000 0.260 88 T C 1.014 175.712 174.700 -0.003 0.000 1.139 88 T CA 0.839 62.937 62.100 -0.003 0.000 1.085 88 T CB 0.060 68.926 68.868 -0.003 0.000 0.934 88 T HN 0.290 nan 8.240 nan 0.000 0.518 89 K N 0.752 121.150 120.400 -0.003 0.000 2.361 89 K HA 0.341 4.663 4.320 0.003 0.000 0.194 89 K C 2.182 178.780 176.600 -0.003 0.000 1.032 89 K CA 0.216 56.502 56.287 -0.002 0.000 1.048 89 K CB 0.290 32.789 32.500 -0.002 0.000 0.842 89 K HN 0.183 nan 8.250 nan 0.000 0.526 90 A N 1.206 124.025 122.820 -0.003 0.000 2.208 90 A HA -0.035 4.287 4.320 0.003 0.000 0.209 90 A C 1.550 179.132 177.584 -0.003 0.000 1.161 90 A CA 0.756 52.791 52.037 -0.003 0.000 0.782 90 A CB -0.035 18.963 19.000 -0.003 0.000 0.816 90 A HN 0.205 nan 8.150 nan 0.000 0.477 91 E N 0.047 120.245 120.200 -0.003 0.000 2.140 91 E HA -0.124 4.228 4.350 0.003 0.000 0.191 91 E C 1.953 178.551 176.600 -0.004 0.000 0.973 91 E CA 0.975 57.372 56.400 -0.004 0.000 0.829 91 E CB -0.048 29.650 29.700 -0.004 0.000 0.781 91 E HN 0.920 nan 8.360 nan 0.000 0.466 92 E N 1.475 121.673 120.200 -0.004 0.000 2.028 92 E HA -0.188 4.163 4.350 0.003 0.000 0.190 92 E C 1.956 178.553 176.600 -0.004 0.000 0.984 92 E CA 0.886 57.284 56.400 -0.004 0.000 0.800 92 E CB -0.301 29.397 29.700 -0.003 0.000 0.758 92 E HN 0.097 nan 8.360 nan 0.000 0.448 93 E N 0.844 121.042 120.200 -0.003 0.000 2.409 93 E HA -0.141 4.211 4.350 0.003 0.000 0.198 93 E C 1.809 178.407 176.600 -0.003 0.000 1.024 93 E CA 0.743 57.141 56.400 -0.003 0.000 0.861 93 E CB -0.012 29.687 29.700 -0.002 0.000 0.788 93 E HN 0.404 nan 8.360 nan 0.000 0.521 94 A N 1.211 124.029 122.820 -0.004 0.000 1.843 94 A HA -0.133 4.189 4.320 0.003 0.000 0.213 94 A C 1.891 179.472 177.584 -0.005 0.000 1.202 94 A CA 1.363 53.398 52.037 -0.004 0.000 0.607 94 A CB -0.333 18.664 19.000 -0.004 0.000 0.847 94 A HN 0.221 nan 8.150 nan 0.000 0.445 95 D N -0.170 120.227 120.400 -0.006 0.000 2.219 95 D HA -0.089 4.553 4.640 0.003 0.000 0.205 95 D C 1.691 177.987 176.300 -0.007 0.000 0.970 95 D CA 0.968 54.963 54.000 -0.007 0.000 0.851 95 D CB -0.150 40.646 40.800 -0.007 0.000 0.943 95 D HN 0.448 nan 8.370 nan 0.000 0.488 96 K N 0.128 120.525 120.400 -0.005 0.000 2.283 96 K HA 0.017 4.338 4.320 0.003 0.000 0.202 96 K C 1.778 178.376 176.600 -0.004 0.000 1.048 96 K CA 0.449 56.734 56.287 -0.005 0.000 0.948 96 K CB 0.285 32.783 32.500 -0.004 0.000 0.742 96 K HN 0.173 nan 8.250 nan 0.000 0.458 97 L N 0.019 121.239 121.223 -0.004 0.000 2.693 97 L HA 0.087 4.429 4.340 0.003 0.000 0.235 97 L C 1.569 178.436 176.870 -0.004 0.000 1.127 97 L CA -0.105 54.733 54.840 -0.003 0.000 0.914 97 L CB 0.081 42.138 42.059 -0.002 0.000 1.193 97 L HN 0.099 nan 8.230 nan 0.000 0.502 98 N N 1.345 120.041 118.700 -0.006 0.000 2.368 98 N HA -0.086 4.656 4.740 0.003 0.000 0.176 98 N C 1.774 177.277 175.510 -0.012 0.000 1.021 98 N CA 0.824 53.869 53.050 -0.009 0.000 0.888 98 N CB 0.372 38.853 38.487 -0.010 0.000 0.995 98 N HN 0.441 nan 8.380 nan 0.000 0.437 99 K N 0.695 121.088 120.400 -0.011 0.000 2.103 99 K HA -0.063 4.258 4.320 0.003 0.000 0.204 99 K C 1.730 178.324 176.600 -0.010 0.000 1.052 99 K CA 1.111 57.390 56.287 -0.014 0.000 0.945 99 K CB -0.141 32.352 32.500 -0.012 0.000 0.722 99 K HN -0.122 nan 8.250 nan 0.000 0.443 100 E N 1.597 121.793 120.200 -0.006 0.000 2.118 100 E HA -0.140 4.212 4.350 0.003 0.000 0.195 100 E C 1.822 178.422 176.600 -0.001 0.000 0.992 100 E CA 1.322 57.721 56.400 -0.003 0.000 0.804 100 E CB -0.154 29.546 29.700 -0.001 0.000 0.741 100 E HN 0.203 nan 8.360 nan 0.000 0.458 101 V N 0.623 120.535 119.914 -0.003 0.000 2.490 101 V HA -0.193 3.929 4.120 0.003 0.000 0.250 101 V C 2.273 178.365 176.094 -0.005 0.000 1.061 101 V CA 1.942 64.241 62.300 -0.002 0.000 1.064 101 V CB -0.555 31.265 31.823 -0.004 0.000 0.670 101 V HN 0.265 nan 8.190 nan 0.000 0.461 102 E N 0.560 120.752 120.200 -0.014 0.000 2.016 102 E HA -0.149 4.202 4.350 0.003 0.000 0.190 102 E C 1.879 178.471 176.600 -0.013 0.000 0.985 102 E CA 1.393 57.778 56.400 -0.026 0.000 0.802 102 E CB -0.377 29.301 29.700 -0.037 0.000 0.762 102 E HN 0.572 nan 8.360 nan 0.000 0.448 103 D N 0.643 121.040 120.400 -0.006 0.000 2.242 103 D HA -0.236 4.405 4.640 0.003 0.000 0.193 103 D C 2.182 178.493 176.300 0.018 0.000 1.005 103 D CA 1.866 55.869 54.000 0.004 0.000 0.856 103 D CB -0.663 40.139 40.800 0.004 0.000 1.001 103 D HN 0.212 nan 8.370 nan 0.000 0.452 104 L N 0.589 121.823 121.223 0.017 0.000 1.978 104 L HA -0.225 4.116 4.340 0.003 0.000 0.218 104 L C 2.677 179.571 176.870 0.040 0.000 1.075 104 L CA 1.847 56.702 54.840 0.024 0.000 0.767 104 L CB -1.280 40.790 42.059 0.018 0.000 0.890 104 L HN 0.062 nan 8.230 nan 0.000 0.434 105 T N -0.295 114.282 114.554 0.038 0.000 2.962 105 T HA -0.047 4.304 4.350 0.003 0.000 0.270 105 T C 1.900 176.667 174.700 0.112 0.000 1.088 105 T CA 1.020 63.159 62.100 0.065 0.000 1.127 105 T CB -0.141 68.754 68.868 0.045 0.000 0.883 105 T HN 0.464 nan 8.240 nan 0.000 0.493 106 A N 1.142 124.005 122.820 0.072 0.000 1.970 106 A HA 0.048 4.370 4.320 0.003 0.000 0.216 106 A C 2.553 180.232 177.584 0.158 0.000 1.170 106 A CA 1.222 53.316 52.037 0.093 0.000 0.645 106 A CB -0.492 18.516 19.000 0.013 0.000 0.816 106 A HN 0.421 nan 8.150 nan 0.000 0.447 107 S N 0.081 115.839 115.700 0.097 0.000 2.357 107 S HA -0.025 4.446 4.470 0.003 0.000 0.221 107 S C 1.847 176.497 174.600 0.082 0.000 1.031 107 S CA 1.189 59.435 58.200 0.077 0.000 0.982 107 S CB -0.415 62.812 63.200 0.046 0.000 0.853 107 S HN 0.502 nan 8.310 nan 0.000 0.458 108 L N 0.143 121.417 121.223 0.085 0.000 2.017 108 L HA -0.116 4.226 4.340 0.003 0.000 0.208 108 L C 2.278 179.196 176.870 0.080 0.000 1.073 108 L CA 1.483 56.362 54.840 0.066 0.000 0.745 108 L CB -0.563 41.534 42.059 0.063 0.000 0.894 108 L HN 0.274 nan 8.230 nan 0.000 0.432 109 F N 1.010 120.958 119.950 -0.004 0.000 2.154 109 F HA -0.315 4.213 4.527 0.003 0.000 0.301 109 F C 2.295 178.093 175.800 -0.004 0.000 1.087 109 F CA 2.024 60.022 58.000 -0.004 0.000 1.274 109 F CB -0.192 38.806 39.000 -0.003 0.000 1.009 109 F HN 0.181 nan 8.300 nan 0.000 0.485 110 D N 0.070 120.548 120.400 0.129 0.000 2.092 110 D HA -0.154 4.487 4.640 0.003 0.000 0.203 110 D C 1.964 178.241 176.300 -0.037 0.000 0.978 110 D CA 1.321 55.348 54.000 0.044 0.000 0.861 110 D CB -0.203 40.656 40.800 0.099 0.000 1.005 110 D HN 0.241 nan 8.370 nan 0.000 0.450 111 E N 0.870 121.066 120.200 -0.006 0.000 2.339 111 E HA -0.181 4.170 4.350 0.003 0.000 0.201 111 E C 1.799 178.371 176.600 -0.048 0.000 1.015 111 E CA 0.643 57.031 56.400 -0.021 0.000 0.841 111 E CB -0.272 29.426 29.700 -0.004 0.000 0.754 111 E HN 0.327 nan 8.360 nan 0.000 0.508 112 A N 2.391 125.166 122.820 -0.075 0.000 1.824 112 A HA -0.192 4.130 4.320 0.003 0.000 0.215 112 A C 1.977 179.488 177.584 -0.122 0.000 1.209 112 A CA 1.447 53.424 52.037 -0.100 0.000 0.614 112 A CB -0.557 18.359 19.000 -0.141 0.000 0.852 112 A HN 0.177 nan 8.150 nan 0.000 0.447 113 N N 0.493 119.084 118.700 -0.183 0.000 2.223 113 N HA -0.169 4.572 4.740 0.003 0.000 0.185 113 N C 1.595 177.043 175.510 -0.104 0.000 1.016 113 N CA 1.192 54.146 53.050 -0.160 0.000 0.863 113 N CB -0.668 37.690 38.487 -0.215 0.000 0.983 113 N HN 0.648 nan 8.380 nan 0.000 0.429 114 N N 1.683 120.331 118.700 -0.088 0.000 2.258 114 N HA -0.144 4.597 4.740 0.003 0.000 0.187 114 N C 1.669 177.150 175.510 -0.048 0.000 1.012 114 N CA 0.623 53.642 53.050 -0.053 0.000 0.870 114 N CB -0.170 38.296 38.487 -0.035 0.000 0.977 114 N HN 0.311 nan 8.380 nan 0.000 0.434 115 L N 0.284 121.474 121.223 -0.055 0.000 2.095 115 L HA -0.064 4.278 4.340 0.003 0.000 0.204 115 L C 2.197 179.033 176.870 -0.056 0.000 1.080 115 L CA 0.614 55.425 54.840 -0.048 0.000 0.759 115 L CB -0.087 41.944 42.059 -0.046 0.000 0.914 115 L HN -0.012 nan 8.230 nan 0.000 0.439 116 V N -0.263 119.610 119.914 -0.068 0.000 2.759 116 V HA -0.188 3.934 4.120 0.003 0.000 0.256 116 V C 2.639 178.687 176.094 -0.076 0.000 1.080 116 V CA 1.287 63.542 62.300 -0.076 0.000 1.101 116 V CB -0.964 30.808 31.823 -0.084 0.000 0.698 116 V HN 0.471 nan 8.190 nan 0.000 0.477 117 A N -0.019 122.763 122.820 -0.064 0.000 1.972 117 A HA -0.270 4.052 4.320 0.003 0.000 0.219 117 A C 2.202 179.758 177.584 -0.046 0.000 1.169 117 A CA 2.001 54.007 52.037 -0.052 0.000 0.635 117 A CB -0.387 18.589 19.000 -0.039 0.000 0.810 117 A HN 0.581 nan 8.150 nan 0.000 0.446 118 D N -0.665 119.708 120.400 -0.045 0.000 2.262 118 D HA 0.139 4.781 4.640 0.003 0.000 0.212 118 D C 2.002 178.272 176.300 -0.051 0.000 0.964 118 D CA 0.956 54.934 54.000 -0.038 0.000 0.875 118 D CB -0.007 40.776 40.800 -0.028 0.000 0.996 118 D HN 0.277 nan 8.370 nan 0.000 0.497 119 A N 1.006 123.789 122.820 -0.062 0.000 2.067 119 A HA -0.048 4.274 4.320 0.003 0.000 0.219 119 A C 1.617 179.135 177.584 -0.110 0.000 1.158 119 A CA 0.482 52.476 52.037 -0.072 0.000 0.661 119 A CB -0.186 18.773 19.000 -0.069 0.000 0.801 119 A HN 0.131 nan 8.150 nan 0.000 0.452 123 K N -0.136 120.195 120.400 -0.115 0.000 2.374 123 K HA 0.224 4.546 4.320 0.003 0.000 0.196 123 K C 0.819 177.385 176.600 -0.057 0.000 1.023 123 K CA 0.254 56.462 56.287 -0.132 0.000 1.103 123 K CB 0.453 32.809 32.500 -0.239 0.000 0.848 123 K HN 0.179 nan 8.250 nan 0.000 0.528 124 Y N -1.301 118.995 120.300 -0.006 0.000 2.581 124 Y HA 0.117 4.668 4.550 0.003 0.000 0.271 124 Y C 2.221 178.118 175.900 -0.005 0.000 1.100 124 Y CA -0.113 57.984 58.100 -0.005 0.000 1.281 124 Y CB 0.503 38.960 38.460 -0.005 0.000 1.237 124 Y HN 0.047 nan 8.280 nan 0.000 0.514 125 A N 0.861 123.775 122.820 0.157 0.000 1.917 125 A HA -0.211 4.110 4.320 0.003 0.000 0.219 125 A C 1.906 179.528 177.584 0.063 0.000 1.182 125 A CA 1.673 53.761 52.037 0.085 0.000 0.633 125 A CB -0.668 18.364 19.000 0.053 0.000 0.819 125 A HN 0.368 nan 8.150 nan 0.000 0.448 126 I N -0.348 120.259 120.570 0.061 0.000 2.353 126 I HA -0.136 4.036 4.170 0.003 0.000 0.248 126 I C 2.291 178.438 176.117 0.049 0.000 1.119 126 I CA 1.265 62.591 61.300 0.044 0.000 1.417 126 I CB -1.516 36.503 38.000 0.033 0.000 1.078 126 I HN 0.277 nan 8.210 nan 0.000 0.421 127 E N 1.336 121.583 120.200 0.079 0.000 2.026 127 E HA -0.215 4.137 4.350 0.003 0.000 0.206 127 E C 2.135 178.754 176.600 0.031 0.000 1.028 127 E CA 1.580 58.020 56.400 0.067 0.000 0.845 127 E CB -0.575 29.186 29.700 0.102 0.000 0.772 127 E HN 0.456 nan 8.360 nan 0.000 0.462 128 I N 0.359 120.942 120.570 0.022 0.000 2.916 128 I HA -0.178 3.994 4.170 0.003 0.000 0.267 128 I C 2.020 178.142 176.117 0.009 0.000 1.263 128 I CA 0.151 61.453 61.300 0.004 0.000 1.471 128 I CB -0.168 37.829 38.000 -0.005 0.000 1.089 128 I HN 0.084 nan 8.210 nan 0.000 0.468 129 L N 1.390 122.623 121.223 0.017 0.000 2.062 129 L HA -0.048 4.293 4.340 0.003 0.000 0.202 129 L C 2.051 178.928 176.870 0.011 0.000 1.079 129 L CA 1.859 56.707 54.840 0.013 0.000 0.755 129 L CB -0.894 41.175 42.059 0.017 0.000 0.913 129 L HN 0.130 nan 8.230 nan 0.000 0.445 130 N N -0.650 118.058 118.700 0.014 0.000 2.520 130 N HA -0.171 4.571 4.740 0.003 0.000 0.185 130 N C 1.708 177.223 175.510 0.008 0.000 1.068 130 N CA 1.079 54.135 53.050 0.011 0.000 0.911 130 N CB -0.034 38.461 38.487 0.012 0.000 0.961 130 N HN 0.351 nan 8.380 nan 0.000 0.446 131 K N -0.114 120.291 120.400 0.008 0.000 2.137 131 K HA -0.004 4.317 4.320 0.003 0.000 0.202 131 K C 1.843 178.444 176.600 0.001 0.000 1.052 131 K CA 0.676 56.965 56.287 0.004 0.000 0.961 131 K CB 0.084 32.585 32.500 0.002 0.000 0.741 131 K HN 0.315 nan 8.250 nan 0.000 0.452 132 R N 0.893 121.394 120.500 0.001 0.000 2.285 132 R HA -0.069 4.272 4.340 0.003 0.000 0.213 132 R C 1.888 178.188 176.300 0.001 0.000 1.068 132 R CA 0.879 56.978 56.100 -0.000 0.000 1.004 132 R CB -0.347 29.953 30.300 -0.000 0.000 0.873 132 R HN 0.096 nan 8.270 nan 0.000 0.467 133 L N 0.135 121.360 121.223 0.002 0.000 2.418 133 L HA 0.162 4.503 4.340 0.003 0.000 0.218 133 L C 1.089 177.960 176.870 0.002 0.000 1.125 133 L CA 1.485 56.326 54.840 0.002 0.000 0.835 133 L CB 0.124 42.185 42.059 0.003 0.000 0.953 133 L HN 0.107 nan 8.230 nan 0.000 0.454 134 T N -0.351 114.203 114.554 0.001 0.000 3.053 134 T HA -0.024 4.327 4.350 0.003 0.000 0.236 134 T C 1.455 176.155 174.700 -0.001 0.000 0.996 134 T CA 0.765 62.865 62.100 0.001 0.000 1.185 134 T CB -0.055 68.814 68.868 0.001 0.000 0.892 134 T HN 0.572 nan 8.240 nan 0.000 0.432 135 E N 1.661 121.860 120.200 -0.002 0.000 2.267 135 E HA -0.179 4.172 4.350 0.003 0.000 0.197 135 E C 1.675 178.273 176.600 -0.003 0.000 0.998 135 E CA 1.136 57.534 56.400 -0.003 0.000 0.830 135 E CB -0.213 29.483 29.700 -0.005 0.000 0.751 135 E HN 0.499 nan 8.360 nan 0.000 0.491 136 Q N -0.516 119.283 119.800 -0.002 0.000 2.246 136 Q HA 0.165 4.507 4.340 0.003 0.000 0.222 136 Q C 1.339 177.339 176.000 -0.001 0.000 0.851 136 Q CA -0.132 55.670 55.803 -0.002 0.000 0.945 136 Q CB 0.601 29.338 28.738 -0.002 0.000 1.122 136 Q HN 0.181 nan 8.270 nan 0.000 0.508 137 L N -0.002 121.220 121.223 -0.001 0.000 2.556 137 L HA 0.170 4.511 4.340 0.003 0.000 0.226 137 L C 1.709 178.579 176.870 -0.000 0.000 1.089 137 L CA 0.934 55.774 54.840 -0.000 0.000 0.864 137 L CB 0.261 42.320 42.059 0.000 0.000 1.067 137 L HN -0.074 nan 8.230 nan 0.000 0.477 138 R N -0.565 119.935 120.500 -0.001 0.000 2.280 138 R HA -0.084 4.258 4.340 0.003 0.000 0.207 138 R C 1.697 177.996 176.300 -0.001 0.000 1.043 138 R CA 0.911 57.010 56.100 -0.001 0.000 1.006 138 R CB 0.070 30.369 30.300 -0.001 0.000 0.885 138 R HN 0.452 nan 8.270 nan 0.000 0.467 139 E N 0.935 121.134 120.200 -0.001 0.000 2.318 139 E HA -0.110 4.241 4.350 0.003 0.000 0.193 139 E C 1.508 178.108 176.600 -0.001 0.000 0.998 139 E CA 0.667 57.066 56.400 -0.001 0.000 0.859 139 E CB 0.337 30.036 29.700 -0.002 0.000 0.812 139 E HN 0.053 nan 8.360 nan 0.000 0.492 140 K N 0.190 120.590 120.400 -0.001 0.000 2.358 140 K HA 0.057 4.378 4.320 0.003 0.000 0.197 140 K C -0.328 176.272 176.600 -0.000 0.000 1.025 140 K CA -0.059 56.228 56.287 -0.001 0.000 1.104 140 K CB 0.523 33.022 32.500 -0.000 0.000 0.855 140 K HN 0.017 nan 8.250 nan 0.000 0.531 141 D N 0.000 120.400 120.400 -0.000 0.000 6.856 141 D HA 0.000 4.642 4.640 0.003 0.000 0.175 141 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 141 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683