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_A 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 0.245 120.445 120.200 -0.001 0.000 2.250 32 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 32 E C 1.632 178.232 176.600 -0.001 0.000 0.986 32 E CA 0.714 57.114 56.400 -0.000 0.000 0.849 32 E CB 0.846 30.546 29.700 -0.000 0.000 0.797 32 E HN 0.487 nan 8.360 nan 0.000 0.482 33 E N 1.451 121.651 120.200 -0.001 0.000 2.028 33 E HA -0.202 4.148 4.350 -0.001 0.000 0.190 33 E C 1.999 178.598 176.600 -0.001 0.000 0.984 33 E CA 1.355 57.755 56.400 -0.001 0.000 0.800 33 E CB -0.115 29.584 29.700 -0.001 0.000 0.758 33 E HN -0.004 nan 8.360 nan 0.000 0.448 34 Q N -0.524 119.275 119.800 -0.001 0.000 2.364 34 Q HA -0.003 4.336 4.340 -0.001 0.000 0.207 34 Q C 1.702 177.702 176.000 -0.001 0.000 0.970 34 Q CA 0.808 56.610 55.803 -0.001 0.000 0.888 34 Q CB -0.152 28.585 28.738 -0.001 0.000 0.951 34 Q HN 0.393 nan 8.270 nan 0.000 0.469 35 L N -0.515 120.708 121.223 -0.001 0.000 2.446 35 L HA 0.161 4.501 4.340 -0.001 0.000 0.219 35 L C 1.357 178.227 176.870 -0.001 0.000 1.116 35 L CA 1.217 56.057 54.840 -0.001 0.000 0.844 35 L CB -0.319 41.740 42.059 -0.000 0.000 0.970 35 L HN 0.313 nan 8.230 nan 0.000 0.457 36 N N -1.102 117.597 118.700 -0.001 0.000 2.335 36 N HA -0.114 4.625 4.740 -0.001 0.000 0.197 36 N C 1.683 177.193 175.510 -0.001 0.000 1.045 36 N CA 0.211 53.260 53.050 -0.001 0.000 0.928 36 N CB 0.050 38.537 38.487 -0.000 0.000 1.118 36 N HN 0.112 nan 8.380 nan 0.000 0.471 37 K N 0.630 121.030 120.400 -0.001 0.000 2.077 37 K HA -0.187 4.133 4.320 -0.001 0.000 0.213 37 K C 2.151 178.750 176.600 -0.002 0.000 1.051 37 K CA 1.602 57.888 56.287 -0.002 0.000 0.929 37 K CB -0.340 32.158 32.500 -0.002 0.000 0.715 37 K HN 0.099 nan 8.250 nan 0.000 0.451 38 S N 1.012 116.711 115.700 -0.002 0.000 2.370 38 S HA -0.128 4.342 4.470 -0.001 0.000 0.226 38 S C 1.814 176.413 174.600 -0.002 0.000 1.033 38 S CA 1.148 59.346 58.200 -0.002 0.000 1.011 38 S CB -0.152 63.047 63.200 -0.002 0.000 0.852 38 S HN 0.351 nan 8.310 nan 0.000 0.457 39 L N 0.616 121.838 121.223 -0.001 0.000 2.156 39 L HA 0.022 4.362 4.340 -0.001 0.000 0.208 39 L C 2.392 179.262 176.870 -0.000 0.000 1.095 39 L CA 1.473 56.313 54.840 -0.000 0.000 0.770 39 L CB -0.308 41.752 42.059 0.000 0.000 0.914 39 L HN 0.249 nan 8.230 nan 0.000 0.439 40 K N -1.095 119.305 120.400 -0.001 0.000 2.076 40 K HA -0.106 4.214 4.320 -0.001 0.000 0.204 40 K C 1.877 178.476 176.600 -0.001 0.000 1.051 40 K CA 1.534 57.821 56.287 -0.001 0.000 0.949 40 K CB 0.048 32.548 32.500 -0.001 0.000 0.726 40 K HN 0.246 nan 8.250 nan 0.000 0.443 41 T N 2.015 116.567 114.554 -0.002 0.000 2.759 41 T HA -0.105 4.245 4.350 -0.001 0.000 0.269 41 T C 1.725 176.423 174.700 -0.004 0.000 1.042 41 T CA 0.937 63.035 62.100 -0.004 0.000 1.140 41 T CB 0.012 68.877 68.868 -0.004 0.000 0.864 41 T HN 0.123 nan 8.240 nan 0.000 0.455 42 I N 1.278 121.846 120.570 -0.003 0.000 2.286 42 I HA -0.023 4.146 4.170 -0.001 0.000 0.245 42 I C 2.899 179.015 176.117 -0.001 0.000 1.104 42 I CA 0.843 62.142 61.300 -0.002 0.000 1.397 42 I CB -1.470 36.529 38.000 -0.001 0.000 1.072 42 I HN 0.169 nan 8.210 nan 0.000 0.417 43 A N -0.054 122.767 122.820 0.000 0.000 1.892 43 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 43 A C 2.580 180.165 177.584 0.002 0.000 1.188 43 A CA 2.415 54.453 52.037 0.002 0.000 0.631 43 A CB -0.875 18.126 19.000 0.002 0.000 0.822 43 A HN 0.408 nan 8.150 nan 0.000 0.447 44 S N -1.419 114.282 115.700 0.001 0.000 2.461 44 S HA -0.126 4.343 4.470 -0.001 0.000 0.228 44 S C 2.088 176.688 174.600 -0.001 0.000 1.005 44 S CA 1.221 59.422 58.200 0.000 0.000 0.942 44 S CB -0.317 62.882 63.200 -0.001 0.000 0.776 44 S HN 0.680 nan 8.310 nan 0.000 0.514 45 Q N 1.125 120.923 119.800 -0.003 0.000 2.016 45 Q HA -0.140 4.200 4.340 -0.001 0.000 0.200 45 Q C 2.205 178.205 176.000 -0.001 0.000 0.978 45 Q CA 1.455 57.254 55.803 -0.006 0.000 0.833 45 Q CB -0.302 28.432 28.738 -0.007 0.000 0.895 45 Q HN 0.569 nan 8.270 nan 0.000 0.427 46 K N 0.176 120.577 120.400 0.003 0.000 1.977 46 K HA -0.218 4.101 4.320 -0.001 0.000 0.218 46 K C 1.981 178.589 176.600 0.013 0.000 1.051 46 K CA 1.692 57.984 56.287 0.008 0.000 0.953 46 K CB -0.501 32.004 32.500 0.008 0.000 0.727 46 K HN 0.228 nan 8.250 nan 0.000 0.445 47 A N 0.986 123.813 122.820 0.012 0.000 1.997 47 A HA -0.206 4.114 4.320 -0.001 0.000 0.221 47 A C 2.332 179.928 177.584 0.020 0.000 1.172 47 A CA 2.330 54.376 52.037 0.016 0.000 0.645 47 A CB -0.879 18.128 19.000 0.012 0.000 0.813 47 A HN 0.639 nan 8.150 nan 0.000 0.454 48 A N 0.008 122.836 122.820 0.013 0.000 1.855 48 A HA -0.055 4.264 4.320 -0.001 0.000 0.215 48 A C 2.137 179.735 177.584 0.023 0.000 1.191 48 A CA 1.503 53.546 52.037 0.010 0.000 0.613 48 A CB -0.601 18.395 19.000 -0.008 0.000 0.829 48 A HN 0.509 nan 8.150 nan 0.000 0.442 49 I N -0.871 119.711 120.570 0.020 0.000 2.113 49 I HA -0.276 3.893 4.170 -0.001 0.000 0.238 49 I C 2.498 178.662 176.117 0.077 0.000 1.070 49 I CA 1.821 63.146 61.300 0.041 0.000 1.332 49 I CB -0.688 37.330 38.000 0.029 0.000 1.044 49 I HN 0.515 nan 8.210 nan 0.000 0.402 50 E N 1.337 121.569 120.200 0.052 0.000 2.172 50 E HA -0.338 4.012 4.350 -0.001 0.000 0.213 50 E C 1.910 178.548 176.600 0.064 0.000 1.051 50 E CA 2.152 58.581 56.400 0.050 0.000 0.860 50 E CB -0.023 29.697 29.700 0.033 0.000 0.755 50 E HN 0.420 nan 8.360 nan 0.000 0.462 51 N N -0.399 118.344 118.700 0.071 0.000 2.000 51 N HA -0.225 4.515 4.740 -0.001 0.000 0.198 51 N C 1.672 177.253 175.510 0.117 0.000 1.057 51 N CA 1.629 54.728 53.050 0.081 0.000 0.858 51 N CB -0.997 37.540 38.487 0.084 0.000 1.057 51 N HN 0.285 nan 8.380 nan 0.000 0.423 52 Y N 2.121 122.420 120.300 -0.002 0.000 2.151 52 Y HA -0.163 4.387 4.550 -0.001 0.000 0.284 52 Y C 2.169 178.070 175.900 0.002 0.000 1.166 52 Y CA 1.501 59.598 58.100 -0.006 0.000 1.163 52 Y CB -0.372 38.081 38.460 -0.012 0.000 0.974 52 Y HN 0.155 nan 8.280 nan 0.000 0.511 53 N N -0.254 118.524 118.700 0.131 0.000 2.142 53 N HA -0.189 4.550 4.740 -0.001 0.000 0.186 53 N C 1.720 177.238 175.510 0.013 0.000 1.023 53 N CA 1.298 54.382 53.050 0.057 0.000 0.852 53 N CB -0.394 38.134 38.487 0.069 0.000 0.998 53 N HN 0.502 nan 8.380 nan 0.000 0.424 54 Q N 0.362 120.174 119.800 0.020 0.000 2.444 54 Q HA -0.005 4.335 4.340 -0.001 0.000 0.206 54 Q C 1.580 177.577 176.000 -0.004 0.000 0.948 54 Q CA 0.182 55.991 55.803 0.009 0.000 0.946 54 Q CB 0.252 29.000 28.738 0.016 0.000 1.027 54 Q HN 0.226 nan 8.270 nan 0.000 0.513 55 L N -0.067 121.138 121.223 -0.029 0.000 2.269 55 L HA 0.098 4.438 4.340 -0.001 0.000 0.200 55 L C 2.087 178.908 176.870 -0.081 0.000 1.069 55 L CA 1.271 56.080 54.840 -0.052 0.000 0.804 55 L CB -0.138 41.878 42.059 -0.073 0.000 0.987 55 L HN -0.121 nan 8.230 nan 0.000 0.468 56 K N 0.315 120.604 120.400 -0.185 0.000 2.097 56 K HA -0.223 4.097 4.320 -0.001 0.000 0.206 56 K C 2.083 178.689 176.600 0.009 0.000 1.049 56 K CA 1.818 58.005 56.287 -0.168 0.000 0.933 56 K CB -0.201 32.124 32.500 -0.293 0.000 0.717 56 K HN 0.495 nan 8.250 nan 0.000 0.442 57 E N 0.029 120.222 120.200 -0.011 0.000 2.118 57 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 57 E C 0.684 177.294 176.600 0.017 0.000 0.992 57 E CA 1.539 57.944 56.400 0.010 0.000 0.804 57 E CB 0.020 29.722 29.700 0.003 0.000 0.741 57 E HN 0.335 nan 8.360 nan 0.000 0.458 58 D N -0.894 119.519 120.400 0.021 0.000 2.349 58 D HA -0.075 4.565 4.640 -0.001 0.000 0.224 58 D C 1.052 177.379 176.300 0.046 0.000 1.029 58 D CA 0.293 54.304 54.000 0.019 0.000 0.879 58 D CB 0.120 40.929 40.800 0.015 0.000 0.906 58 D HN 0.352 nan 8.370 nan 0.000 0.528 59 Y N 1.416 121.677 120.300 -0.065 0.000 2.266 59 Y HA 0.073 4.623 4.550 -0.001 0.000 0.294 59 Y C 1.688 177.559 175.900 -0.049 0.000 1.127 59 Y CA 1.140 59.202 58.100 -0.063 0.000 1.140 59 Y CB -0.386 38.019 38.460 -0.091 0.000 1.071 59 Y HN -0.181 nan 8.280 nan 0.000 0.525 60 N N -0.527 118.114 118.700 -0.100 0.000 2.334 60 N HA -0.186 4.553 4.740 -0.001 0.000 0.187 60 N C 1.398 176.784 175.510 -0.206 0.000 1.016 60 N CA 1.525 54.453 53.050 -0.203 0.000 0.879 60 N CB -0.063 38.415 38.487 -0.014 0.000 0.965 60 N HN 0.389 nan 8.380 nan 0.000 0.438 61 T N 0.956 115.426 114.554 -0.139 0.000 2.770 61 T HA -0.029 4.321 4.350 -0.001 0.000 0.263 61 T C 1.877 176.497 174.700 -0.134 0.000 1.039 61 T CA 0.534 62.572 62.100 -0.104 0.000 1.142 61 T CB -0.121 68.713 68.868 -0.056 0.000 0.868 61 T HN 0.030 nan 8.240 nan 0.000 0.435 62 L N 1.306 122.432 121.223 -0.162 0.000 2.017 62 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 62 L C 2.409 179.157 176.870 -0.203 0.000 1.073 62 L CA 1.676 56.426 54.840 -0.150 0.000 0.745 62 L CB -0.486 41.504 42.059 -0.116 0.000 0.894 62 L HN 0.141 nan 8.230 nan 0.000 0.432 63 K N -0.776 119.405 120.400 -0.365 0.000 2.281 63 K HA -0.216 4.104 4.320 -0.001 0.000 0.203 63 K C 2.301 178.786 176.600 -0.193 0.000 1.046 63 K CA 1.062 57.150 56.287 -0.331 0.000 0.938 63 K CB 0.046 32.218 32.500 -0.547 0.000 0.737 63 K HN 0.195 nan 8.250 nan 0.000 0.458 64 R N 0.694 121.095 120.500 -0.165 0.000 2.052 64 R HA -0.068 4.272 4.340 -0.001 0.000 0.224 64 R C 1.739 177.993 176.300 -0.076 0.000 1.149 64 R CA 1.389 57.428 56.100 -0.102 0.000 0.962 64 R CB -0.055 30.193 30.300 -0.086 0.000 0.856 64 R HN 0.228 nan 8.270 nan 0.000 0.433 65 E N 0.754 120.910 120.200 -0.073 0.000 2.085 65 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 65 E C 1.932 178.502 176.600 -0.051 0.000 0.994 65 E CA 1.122 57.490 56.400 -0.053 0.000 0.801 65 E CB -0.195 29.476 29.700 -0.048 0.000 0.743 65 E HN 0.197 nan 8.360 nan 0.000 0.453 66 L N 0.661 121.846 121.223 -0.062 0.000 2.349 66 L HA -0.093 4.247 4.340 -0.001 0.000 0.220 66 L C 1.635 178.478 176.870 -0.045 0.000 1.130 66 L CA 1.489 56.298 54.840 -0.051 0.000 0.791 66 L CB 0.065 42.089 42.059 -0.059 0.000 0.918 66 L HN -0.132 nan 8.230 nan 0.000 0.444 67 S N -1.542 114.128 115.700 -0.050 0.000 2.539 67 S HA 0.128 4.598 4.470 -0.001 0.000 0.221 67 S C 0.973 175.553 174.600 -0.033 0.000 0.987 67 S CA -0.082 58.094 58.200 -0.040 0.000 0.929 67 S CB 0.046 63.219 63.200 -0.045 0.000 0.832 67 S HN 0.447 nan 8.310 nan 0.000 0.492 68 D N 0.861 121.241 120.400 -0.033 0.000 2.389 68 D HA 0.156 4.796 4.640 -0.001 0.000 0.206 68 D C 1.562 177.849 176.300 -0.022 0.000 1.055 68 D CA 0.271 54.255 54.000 -0.027 0.000 0.856 68 D CB 0.388 41.172 40.800 -0.028 0.000 0.957 68 D HN 0.068 nan 8.370 nan 0.000 0.509 69 R N 0.544 121.031 120.500 -0.023 0.000 2.237 69 R HA 0.088 4.428 4.340 -0.001 0.000 0.195 69 R C 1.137 177.427 176.300 -0.016 0.000 0.956 69 R CA 0.238 56.327 56.100 -0.018 0.000 1.029 69 R CB -0.170 30.119 30.300 -0.019 0.000 0.972 69 R HN 0.106 nan 8.270 nan 0.000 0.493 70 D N 1.269 121.658 120.400 -0.018 0.000 2.219 70 D HA -0.105 4.534 4.640 -0.001 0.000 0.205 70 D C 0.818 177.111 176.300 -0.012 0.000 0.970 70 D CA 1.025 55.017 54.000 -0.014 0.000 0.851 70 D CB 0.176 40.967 40.800 -0.015 0.000 0.943 70 D HN 0.186 nan 8.370 nan 0.000 0.488 71 D N 0.618 121.009 120.400 -0.014 0.000 2.120 71 D HA -0.131 4.509 4.640 -0.001 0.000 0.202 71 D C 1.788 178.082 176.300 -0.010 0.000 0.972 71 D CA 0.519 54.512 54.000 -0.012 0.000 0.837 71 D CB -0.387 40.405 40.800 -0.013 0.000 0.989 71 D HN 0.359 nan 8.370 nan 0.000 0.469 72 E N 0.701 120.894 120.200 -0.011 0.000 2.472 72 E HA -0.088 4.262 4.350 -0.001 0.000 0.200 72 E C 1.295 177.890 176.600 -0.009 0.000 1.046 72 E CA 0.383 56.777 56.400 -0.010 0.000 0.871 72 E CB 0.338 30.032 29.700 -0.011 0.000 0.806 72 E HN 0.018 nan 8.360 nan 0.000 0.533 73 V N 0.142 120.050 119.914 -0.009 0.000 3.379 73 V HA 0.027 4.147 4.120 -0.001 0.000 0.249 73 V C 1.785 177.875 176.094 -0.007 0.000 1.184 73 V CA 0.560 62.855 62.300 -0.007 0.000 1.106 73 V CB 0.186 32.004 31.823 -0.008 0.000 0.826 73 V HN 0.091 nan 8.190 nan 0.000 0.465 74 K N 0.129 120.525 120.400 -0.007 0.000 2.365 74 K HA 0.051 4.371 4.320 -0.001 0.000 0.197 74 K C 2.210 178.807 176.600 -0.006 0.000 1.042 74 K CA 0.574 56.858 56.287 -0.006 0.000 0.987 74 K CB 0.064 32.560 32.500 -0.006 0.000 0.779 74 K HN 0.384 nan 8.250 nan 0.000 0.484 75 R N 0.426 120.922 120.500 -0.006 0.000 2.080 75 R HA 0.074 4.413 4.340 -0.001 0.000 0.222 75 R C 2.224 178.521 176.300 -0.005 0.000 1.107 75 R CA 0.652 56.748 56.100 -0.006 0.000 0.980 75 R CB -0.168 30.128 30.300 -0.006 0.000 0.879 75 R HN 0.068 nan 8.270 nan 0.000 0.439 76 L N 0.525 121.745 121.223 -0.005 0.000 1.994 76 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 76 L C 2.240 179.108 176.870 -0.004 0.000 1.071 76 L CA 1.463 56.300 54.840 -0.005 0.000 0.745 76 L CB -0.438 41.618 42.059 -0.005 0.000 0.892 76 L HN 0.153 nan 8.230 nan 0.000 0.431 77 R N -0.078 120.419 120.500 -0.004 0.000 2.357 77 R HA -0.100 4.240 4.340 -0.001 0.000 0.202 77 R C 1.669 177.967 176.300 -0.003 0.000 1.047 77 R CA 0.455 56.553 56.100 -0.004 0.000 1.034 77 R CB -0.044 30.254 30.300 -0.004 0.000 0.875 77 R HN 0.506 nan 8.270 nan 0.000 0.473 78 E N -0.115 120.083 120.200 -0.004 0.000 2.307 78 E HA -0.048 4.302 4.350 -0.001 0.000 0.195 78 E C 0.843 177.441 176.600 -0.003 0.000 0.975 78 E CA 0.311 56.709 56.400 -0.003 0.000 0.878 78 E CB 0.427 30.125 29.700 -0.004 0.000 0.845 78 E HN 0.292 nan 8.360 nan 0.000 0.488 79 D N 0.629 121.027 120.400 -0.003 0.000 2.197 79 D HA -0.055 4.585 4.640 -0.001 0.000 0.212 79 D C 1.628 177.927 176.300 -0.003 0.000 0.963 79 D CA 0.539 54.537 54.000 -0.003 0.000 0.864 79 D CB 0.132 40.930 40.800 -0.003 0.000 1.009 79 D HN 0.096 nan 8.370 nan 0.000 0.479 80 I N 1.641 122.209 120.570 -0.003 0.000 3.164 80 I HA -0.149 4.021 4.170 -0.001 0.000 0.278 80 I C 2.050 178.165 176.117 -0.003 0.000 1.320 80 I CA 0.266 61.565 61.300 -0.003 0.000 1.422 80 I CB -0.629 37.369 38.000 -0.003 0.000 1.066 80 I HN -0.090 nan 8.210 nan 0.000 0.503 81 A N -0.132 122.686 122.820 -0.003 0.000 1.881 81 A HA -0.050 4.270 4.320 -0.001 0.000 0.210 81 A C 2.317 179.899 177.584 -0.002 0.000 1.239 81 A CA 0.658 52.693 52.037 -0.002 0.000 0.629 81 A CB -0.294 18.704 19.000 -0.002 0.000 0.906 81 A HN 0.287 nan 8.150 nan 0.000 0.460 82 K N -0.414 119.985 120.400 -0.002 0.000 2.217 82 K HA -0.110 4.209 4.320 -0.001 0.000 0.202 82 K C 1.797 178.395 176.600 -0.002 0.000 1.051 82 K CA 1.422 57.708 56.287 -0.002 0.000 0.952 82 K CB 0.043 32.541 32.500 -0.002 0.000 0.736 82 K HN 0.366 nan 8.250 nan 0.000 0.453 83 E N 0.625 120.824 120.200 -0.002 0.000 2.216 83 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 83 E C 1.351 177.950 176.600 -0.002 0.000 0.988 83 E CA 1.048 57.447 56.400 -0.002 0.000 0.834 83 E CB 0.098 29.797 29.700 -0.002 0.000 0.772 83 E HN 0.229 nan 8.360 nan 0.000 0.479 84 N N 0.094 118.792 118.700 -0.002 0.000 2.373 84 N HA -0.060 4.680 4.740 -0.001 0.000 0.181 84 N C 1.020 176.529 175.510 -0.002 0.000 1.082 84 N CA 0.386 53.435 53.050 -0.002 0.000 0.885 84 N CB 0.258 38.743 38.487 -0.002 0.000 0.977 84 N HN 0.326 nan 8.380 nan 0.000 0.462 85 E N 0.300 120.499 120.200 -0.002 0.000 2.478 85 E HA 0.084 4.433 4.350 -0.001 0.000 0.194 85 E C 1.422 178.021 176.600 -0.002 0.000 1.045 85 E CA 0.103 56.502 56.400 -0.002 0.000 0.868 85 E CB 0.335 30.034 29.700 -0.002 0.000 0.885 85 E HN 0.262 nan 8.360 nan 0.000 0.505 86 L N -0.183 121.039 121.223 -0.002 0.000 2.463 86 L HA 0.168 4.508 4.340 -0.001 0.000 0.219 86 L C 2.367 179.236 176.870 -0.002 0.000 1.088 86 L CA -0.106 54.733 54.840 -0.002 0.000 0.849 86 L CB 0.059 42.117 42.059 -0.002 0.000 1.012 86 L HN -0.036 nan 8.230 nan 0.000 0.468 87 R N -0.068 120.431 120.500 -0.002 0.000 2.193 87 R HA -0.007 4.333 4.340 -0.001 0.000 0.213 87 R C 1.994 178.293 176.300 -0.002 0.000 1.055 87 R CA 0.942 57.041 56.100 -0.002 0.000 0.995 87 R CB -0.499 29.800 30.300 -0.002 0.000 0.893 87 R HN 0.269 nan 8.270 nan 0.000 0.459 88 T N 1.722 116.275 114.554 -0.002 0.000 2.569 88 T HA -0.198 4.151 4.350 -0.001 0.000 0.263 88 T C 1.770 176.469 174.700 -0.002 0.000 1.074 88 T CA 2.120 64.219 62.100 -0.002 0.000 1.176 88 T CB -0.151 68.716 68.868 -0.002 0.000 0.863 88 T HN 0.417 nan 8.240 nan 0.000 0.410 89 K N 1.929 122.328 120.400 -0.002 0.000 2.057 89 K HA 0.094 4.413 4.320 -0.001 0.000 0.207 89 K C 2.390 178.989 176.600 -0.002 0.000 1.049 89 K CA 1.404 57.691 56.287 -0.002 0.000 0.931 89 K CB -0.436 32.063 32.500 -0.001 0.000 0.714 89 K HN 0.265 nan 8.250 nan 0.000 0.440 90 A N 1.068 123.887 122.820 -0.002 0.000 2.216 90 A HA -0.135 4.185 4.320 -0.001 0.000 0.214 90 A C 1.866 179.449 177.584 -0.002 0.000 1.160 90 A CA 1.400 53.436 52.037 -0.002 0.000 0.725 90 A CB -0.380 18.619 19.000 -0.002 0.000 0.784 90 A HN 0.644 nan 8.150 nan 0.000 0.472 91 E N -0.903 119.295 120.200 -0.002 0.000 2.465 91 E HA 0.006 4.355 4.350 -0.001 0.000 0.209 91 E C 1.438 178.036 176.600 -0.002 0.000 0.951 91 E CA 0.237 56.635 56.400 -0.003 0.000 0.997 91 E CB 0.213 29.912 29.700 -0.003 0.000 1.025 91 E HN 0.731 nan 8.360 nan 0.000 0.500 92 E N 0.762 120.961 120.200 -0.002 0.000 2.075 92 E HA -0.038 4.312 4.350 -0.001 0.000 0.190 92 E C 0.839 177.438 176.600 -0.002 0.000 0.969 92 E CA 0.496 56.895 56.400 -0.002 0.000 0.815 92 E CB 0.146 29.845 29.700 -0.002 0.000 0.776 92 E HN 0.186 nan 8.360 nan 0.000 0.457 93 E N 0.367 120.566 120.200 -0.002 0.000 2.321 93 E HA 0.082 4.432 4.350 -0.001 0.000 0.189 93 E C 0.810 177.409 176.600 -0.002 0.000 1.125 93 E CA -0.116 56.283 56.400 -0.002 0.000 1.005 93 E CB 0.408 30.108 29.700 -0.001 0.000 1.140 93 E HN 0.179 nan 8.360 nan 0.000 0.457 94 A N 0.579 123.397 122.820 -0.002 0.000 2.055 94 A HA -0.037 4.283 4.320 -0.001 0.000 0.205 94 A C 1.839 179.421 177.584 -0.003 0.000 1.235 94 A CA 0.200 52.236 52.037 -0.003 0.000 0.822 94 A CB 0.375 19.373 19.000 -0.003 0.000 0.903 94 A HN 0.164 nan 8.150 nan 0.000 0.473 95 D N 0.020 120.418 120.400 -0.003 0.000 2.327 95 D HA -0.064 4.576 4.640 -0.001 0.000 0.205 95 D C 1.622 177.920 176.300 -0.003 0.000 0.989 95 D CA 0.758 54.756 54.000 -0.004 0.000 0.873 95 D CB 0.020 40.818 40.800 -0.004 0.000 0.955 95 D HN 0.434 nan 8.370 nan 0.000 0.515 96 K N 0.272 120.670 120.400 -0.002 0.000 2.515 96 K HA -0.112 4.207 4.320 -0.001 0.000 0.196 96 K C 1.913 178.512 176.600 -0.001 0.000 1.038 96 K CA 0.341 56.627 56.287 -0.002 0.000 0.967 96 K CB 0.134 32.634 32.500 -0.001 0.000 0.780 96 K HN 0.116 nan 8.250 nan 0.000 0.483 97 L N 0.693 121.915 121.223 -0.002 0.000 2.265 97 L HA 0.077 4.417 4.340 -0.001 0.000 0.195 97 L C 1.334 178.202 176.870 -0.003 0.000 1.083 97 L CA 1.146 55.985 54.840 -0.002 0.000 0.798 97 L CB -0.410 41.648 42.059 -0.002 0.000 0.989 97 L HN 0.080 nan 8.230 nan 0.000 0.472 98 N N 0.336 119.034 118.700 -0.004 0.000 2.348 98 N HA -0.184 4.555 4.740 -0.001 0.000 0.185 98 N C 1.452 176.958 175.510 -0.006 0.000 1.019 98 N CA 1.148 54.194 53.050 -0.006 0.000 0.880 98 N CB -0.141 38.341 38.487 -0.008 0.000 0.965 98 N HN 0.481 nan 8.380 nan 0.000 0.437 99 K N 0.420 120.817 120.400 -0.004 0.000 2.314 99 K HA 0.089 4.409 4.320 -0.001 0.000 0.198 99 K C 0.973 177.572 176.600 -0.001 0.000 1.045 99 K CA 0.365 56.650 56.287 -0.003 0.000 0.988 99 K CB 0.379 32.877 32.500 -0.003 0.000 0.783 99 K HN 0.061 nan 8.250 nan 0.000 0.484 100 E N 0.486 120.686 120.200 -0.000 0.000 2.489 100 E HA -0.007 4.343 4.350 -0.001 0.000 0.193 100 E C 1.318 177.919 176.600 0.002 0.000 1.057 100 E CA 0.402 56.803 56.400 0.002 0.000 0.866 100 E CB 0.747 30.448 29.700 0.002 0.000 0.916 100 E HN 0.037 nan 8.360 nan 0.000 0.500 101 V N -0.065 119.849 119.914 -0.000 0.000 3.013 101 V HA -0.018 4.101 4.120 -0.001 0.000 0.238 101 V C 2.195 178.287 176.094 -0.003 0.000 1.161 101 V CA 0.475 62.775 62.300 -0.001 0.000 1.170 101 V CB 0.252 32.073 31.823 -0.004 0.000 0.917 101 V HN 0.113 nan 8.190 nan 0.000 0.478 102 E N 0.549 120.745 120.200 -0.006 0.000 2.051 102 E HA -0.267 4.082 4.350 -0.001 0.000 0.192 102 E C 1.719 178.316 176.600 -0.003 0.000 0.991 102 E CA 1.739 58.132 56.400 -0.011 0.000 0.799 102 E CB 0.045 29.738 29.700 -0.013 0.000 0.748 102 E HN 0.551 nan 8.360 nan 0.000 0.449 103 D N 0.375 120.776 120.400 0.002 0.000 2.117 103 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 103 D C 1.916 178.225 176.300 0.016 0.000 0.987 103 D CA 0.590 54.596 54.000 0.009 0.000 0.829 103 D CB -0.279 40.526 40.800 0.009 0.000 0.961 103 D HN 0.159 nan 8.370 nan 0.000 0.460 104 L N 0.775 122.006 121.223 0.014 0.000 1.976 104 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 104 L C 2.004 178.891 176.870 0.029 0.000 1.071 104 L CA 1.975 56.826 54.840 0.019 0.000 0.746 104 L CB -1.253 40.814 42.059 0.014 0.000 0.890 104 L HN -0.029 nan 8.230 nan 0.000 0.432 105 T N 0.617 115.183 114.554 0.020 0.000 2.555 105 T HA -0.241 4.108 4.350 -0.001 0.000 0.264 105 T C 1.880 176.609 174.700 0.049 0.000 1.083 105 T CA 1.981 64.095 62.100 0.022 0.000 1.179 105 T CB -1.040 67.820 68.868 -0.012 0.000 0.863 105 T HN 0.546 nan 8.240 nan 0.000 0.412 106 A N 0.812 123.649 122.820 0.028 0.000 2.076 106 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 106 A C 2.495 180.151 177.584 0.119 0.000 1.160 106 A CA 1.936 54.012 52.037 0.064 0.000 0.653 106 A CB -0.797 18.217 19.000 0.024 0.000 0.801 106 A HN 0.470 nan 8.150 nan 0.000 0.455 107 S N -1.030 114.718 115.700 0.081 0.000 2.414 107 S HA -0.047 4.422 4.470 -0.001 0.000 0.227 107 S C 1.819 176.466 174.600 0.079 0.000 1.022 107 S CA 1.066 59.307 58.200 0.069 0.000 0.958 107 S CB -0.340 62.886 63.200 0.043 0.000 0.797 107 S HN 0.491 nan 8.310 nan 0.000 0.493 108 L N 0.642 121.922 121.223 0.094 0.000 2.109 108 L HA 0.252 4.591 4.340 -0.001 0.000 0.207 108 L C 1.784 178.733 176.870 0.131 0.000 1.086 108 L CA 1.737 56.633 54.840 0.092 0.000 0.760 108 L CB -1.079 41.035 42.059 0.091 0.000 0.910 108 L HN 0.418 nan 8.230 nan 0.000 0.437 109 F N 0.073 120.024 119.950 0.002 0.000 2.365 109 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 109 F C 2.119 177.920 175.800 0.002 0.000 1.090 109 F CA 1.387 59.388 58.000 0.002 0.000 1.408 109 F CB -0.138 38.863 39.000 0.002 0.000 1.060 109 F HN 0.238 nan 8.300 nan 0.000 0.534 110 D N -0.406 120.044 120.400 0.084 0.000 2.240 110 D HA -0.087 4.553 4.640 -0.001 0.000 0.206 110 D C 1.933 178.203 176.300 -0.051 0.000 0.963 110 D CA 0.668 54.667 54.000 -0.002 0.000 0.863 110 D CB 0.097 40.923 40.800 0.045 0.000 0.973 110 D HN 0.240 nan 8.370 nan 0.000 0.501 111 E N 1.046 121.231 120.200 -0.025 0.000 2.110 111 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 111 E C 1.901 178.459 176.600 -0.069 0.000 0.988 111 E CA 0.812 57.193 56.400 -0.033 0.000 0.804 111 E CB -0.228 29.466 29.700 -0.010 0.000 0.745 111 E HN 0.177 nan 8.360 nan 0.000 0.458 112 A N 0.022 122.775 122.820 -0.111 0.000 2.014 112 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 112 A C 1.727 179.175 177.584 -0.227 0.000 1.163 112 A CA 1.528 53.468 52.037 -0.161 0.000 0.652 112 A CB -0.371 18.515 19.000 -0.190 0.000 0.808 112 A HN 0.245 nan 8.150 nan 0.000 0.449 113 N N -0.726 117.807 118.700 -0.278 0.000 2.436 113 N HA -0.038 4.702 4.740 -0.001 0.000 0.178 113 N C 1.334 176.764 175.510 -0.133 0.000 1.026 113 N CA 0.413 53.313 53.050 -0.251 0.000 0.880 113 N CB -0.017 38.282 38.487 -0.313 0.000 1.061 113 N HN 0.309 nan 8.380 nan 0.000 0.434 114 N N 1.256 119.896 118.700 -0.100 0.000 2.289 114 N HA -0.121 4.619 4.740 -0.001 0.000 0.184 114 N C 1.563 177.042 175.510 -0.051 0.000 1.016 114 N CA 0.606 53.621 53.050 -0.058 0.000 0.872 114 N CB -0.086 38.378 38.487 -0.038 0.000 0.973 114 N HN 0.207 nan 8.380 nan 0.000 0.433 115 L N 1.003 122.189 121.223 -0.062 0.000 1.971 115 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 115 L C 2.163 179.009 176.870 -0.041 0.000 1.083 115 L CA 1.351 56.164 54.840 -0.046 0.000 0.753 115 L CB -1.022 41.008 42.059 -0.047 0.000 0.893 115 L HN -0.160 nan 8.230 nan 0.000 0.436 116 V N 0.763 120.643 119.914 -0.055 0.000 2.439 116 V HA -0.358 3.761 4.120 -0.001 0.000 0.253 116 V C 2.755 178.832 176.094 -0.028 0.000 1.074 116 V CA 1.664 63.940 62.300 -0.040 0.000 1.076 116 V CB -1.682 30.107 31.823 -0.056 0.000 0.664 116 V HN 0.667 nan 8.190 nan 0.000 0.461 117 A N 1.673 124.468 122.820 -0.042 0.000 1.829 117 A HA -0.263 4.057 4.320 -0.001 0.000 0.216 117 A C 1.948 179.522 177.584 -0.018 0.000 1.207 117 A CA 2.054 54.071 52.037 -0.032 0.000 0.622 117 A CB -0.902 18.072 19.000 -0.042 0.000 0.846 117 A HN 0.701 nan 8.150 nan 0.000 0.447 118 D N -0.190 120.200 120.400 -0.017 0.000 2.363 118 D HA 0.249 4.888 4.640 -0.001 0.000 0.226 118 D C 1.244 177.547 176.300 0.006 0.000 1.020 118 D CA 0.951 54.947 54.000 -0.007 0.000 0.892 118 D CB -0.252 40.541 40.800 -0.011 0.000 0.900 118 D HN 0.356 nan 8.370 nan 0.000 0.531 119 A N -0.320 122.504 122.820 0.006 0.000 2.178 119 A HA 0.087 4.407 4.320 -0.001 0.000 0.211 119 A C 1.385 178.993 177.584 0.040 0.000 1.157 119 A CA 0.057 52.103 52.037 0.014 0.000 0.780 119 A CB 0.017 19.018 19.000 0.003 0.000 0.828 119 A HN -0.036 nan 8.150 nan 0.000 0.476 123 K N 0.462 120.923 120.400 0.103 0.000 2.029 123 K HA 0.023 4.343 4.320 -0.001 0.000 0.205 123 K C 1.368 178.001 176.600 0.054 0.000 1.042 123 K CA 0.963 57.282 56.287 0.053 0.000 0.949 123 K CB 0.071 32.588 32.500 0.029 0.000 0.740 123 K HN -0.024 nan 8.250 nan 0.000 0.442 124 Y N 0.640 120.936 120.300 -0.007 0.000 2.421 124 Y HA -0.078 4.472 4.550 -0.000 0.000 0.292 124 Y C 2.123 178.020 175.900 -0.005 0.000 1.136 124 Y CA 0.965 59.061 58.100 -0.006 0.000 1.255 124 Y CB -0.356 38.100 38.460 -0.006 0.000 0.991 124 Y HN 0.228 nan 8.280 nan 0.000 0.552 125 A N -0.160 122.749 122.820 0.148 0.000 1.874 125 A HA -0.048 4.272 4.320 -0.001 0.000 0.214 125 A C 1.881 179.493 177.584 0.047 0.000 1.189 125 A CA 1.196 53.280 52.037 0.078 0.000 0.615 125 A CB -0.479 18.554 19.000 0.056 0.000 0.830 125 A HN 0.292 nan 8.150 nan 0.000 0.443 126 I N 0.170 120.762 120.570 0.036 0.000 3.564 126 I HA -0.016 4.153 4.170 -0.001 0.000 0.294 126 I C 1.973 178.090 176.117 0.001 0.000 1.289 126 I CA 0.879 62.187 61.300 0.014 0.000 1.325 126 I CB -1.106 36.898 38.000 0.007 0.000 1.039 126 I HN 0.568 nan 8.210 nan 0.000 0.474 127 E N 1.540 121.741 120.200 0.002 0.000 2.051 127 E HA -0.092 4.257 4.350 -0.001 0.000 0.189 127 E C 2.302 178.898 176.600 -0.006 0.000 0.979 127 E CA 0.756 57.139 56.400 -0.028 0.000 0.803 127 E CB 0.194 29.849 29.700 -0.075 0.000 0.761 127 E HN 0.377 nan 8.360 nan 0.000 0.451 128 I N 1.306 121.888 120.570 0.020 0.000 2.493 128 I HA -0.236 3.933 4.170 -0.001 0.000 0.254 128 I C 2.228 178.352 176.117 0.011 0.000 1.160 128 I CA 0.605 61.918 61.300 0.021 0.000 1.445 128 I CB -0.126 37.895 38.000 0.036 0.000 1.086 128 I HN 0.223 nan 8.210 nan 0.000 0.433 129 L N 0.305 121.534 121.223 0.010 0.000 2.093 129 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 129 L C 1.790 178.660 176.870 0.000 0.000 1.085 129 L CA 1.589 56.432 54.840 0.006 0.000 0.755 129 L CB -0.684 41.379 42.059 0.006 0.000 0.904 129 L HN 0.360 nan 8.230 nan 0.000 0.435 130 N N -0.500 118.198 118.700 -0.004 0.000 2.467 130 N HA -0.083 4.656 4.740 -0.001 0.000 0.184 130 N C 1.561 177.065 175.510 -0.009 0.000 1.106 130 N CA 0.187 53.231 53.050 -0.009 0.000 0.892 130 N CB 0.302 38.779 38.487 -0.016 0.000 0.969 130 N HN 0.347 nan 8.380 nan 0.000 0.454 131 K N 1.257 121.654 120.400 -0.005 0.000 2.099 131 K HA -0.026 4.293 4.320 -0.001 0.000 0.203 131 K C 2.155 178.754 176.600 -0.001 0.000 1.047 131 K CA 0.512 56.797 56.287 -0.004 0.000 0.963 131 K CB 0.111 32.611 32.500 0.000 0.000 0.759 131 K HN 0.210 nan 8.250 nan 0.000 0.451 132 R N 1.081 121.581 120.500 0.001 0.000 2.096 132 R HA -0.083 4.257 4.340 -0.001 0.000 0.235 132 R C 2.048 178.348 176.300 -0.000 0.000 1.127 132 R CA 1.232 57.333 56.100 0.001 0.000 0.968 132 R CB -0.720 29.582 30.300 0.003 0.000 0.861 132 R HN 0.085 nan 8.270 nan 0.000 0.440 133 L N 0.766 121.988 121.223 -0.002 0.000 2.156 133 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 133 L C 1.933 178.801 176.870 -0.004 0.000 1.095 133 L CA 1.375 56.213 54.840 -0.003 0.000 0.770 133 L CB -0.361 41.696 42.059 -0.003 0.000 0.914 133 L HN 0.283 nan 8.230 nan 0.000 0.439 134 T N -1.151 113.400 114.554 -0.005 0.000 3.014 134 T HA -0.050 4.299 4.350 -0.001 0.000 0.263 134 T C 1.595 176.292 174.700 -0.004 0.000 1.078 134 T CA 0.759 62.856 62.100 -0.006 0.000 1.135 134 T CB 0.084 68.947 68.868 -0.008 0.000 0.895 134 T HN 0.369 nan 8.240 nan 0.000 0.480 135 E N 0.837 121.035 120.200 -0.003 0.000 2.340 135 E HA 0.075 4.425 4.350 -0.001 0.000 0.194 135 E C 2.032 178.631 176.600 -0.001 0.000 0.996 135 E CA 0.294 56.693 56.400 -0.002 0.000 0.869 135 E CB 0.120 29.819 29.700 -0.001 0.000 0.835 135 E HN 0.464 nan 8.360 nan 0.000 0.493 136 Q N 0.164 119.963 119.800 -0.001 0.000 2.389 136 Q HA 0.079 4.418 4.340 -0.001 0.000 0.204 136 Q C 1.863 177.862 176.000 -0.001 0.000 0.944 136 Q CA 0.369 56.171 55.803 -0.001 0.000 0.908 136 Q CB 0.384 29.121 28.738 -0.001 0.000 1.002 136 Q HN 0.275 nan 8.270 nan 0.000 0.493 137 L N -0.552 120.670 121.223 -0.002 0.000 2.446 137 L HA 0.026 4.365 4.340 -0.001 0.000 0.219 137 L C 2.106 178.975 176.870 -0.002 0.000 1.116 137 L CA 0.461 55.300 54.840 -0.002 0.000 0.844 137 L CB 0.060 42.117 42.059 -0.003 0.000 0.970 137 L HN 0.074 nan 8.230 nan 0.000 0.457 138 R N -0.316 120.183 120.500 -0.002 0.000 2.189 138 R HA -0.048 4.292 4.340 -0.001 0.000 0.203 138 R C 1.883 178.183 176.300 -0.001 0.000 1.012 138 R CA 0.308 56.407 56.100 -0.002 0.000 1.015 138 R CB 0.224 30.523 30.300 -0.002 0.000 0.938 138 R HN 0.263 nan 8.270 nan 0.000 0.472 139 E N 1.168 121.368 120.200 -0.001 0.000 2.427 139 E HA -0.141 4.208 4.350 -0.001 0.000 0.196 139 E C 1.370 177.969 176.600 -0.001 0.000 1.028 139 E CA 0.788 57.187 56.400 -0.001 0.000 0.864 139 E CB 0.292 29.992 29.700 -0.000 0.000 0.813 139 E HN 0.051 nan 8.360 nan 0.000 0.514 140 K N 0.381 120.780 120.400 -0.001 0.000 2.374 140 K HA 0.033 4.352 4.320 -0.001 0.000 0.196 140 K C -0.315 176.284 176.600 -0.001 0.000 1.023 140 K CA -0.034 56.252 56.287 -0.001 0.000 1.103 140 K CB 0.452 32.951 32.500 -0.001 0.000 0.848 140 K HN 0.038 nan 8.250 nan 0.000 0.528 144 L N 0.000 121.223 121.223 -0.001 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 144 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 144 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502