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 3fcm_1_B DATA FIRST_RESID 1 DATA SEQUENCE LNYIEDIKNY IPFNEQEERD KELFLRCLND FHDILTRDNT IAHLTSSAFA DATA SEQUENCE VNKERNKFLX IHHNIYNSWA WTGGHSDNEK DQLKVAIKEL KEETGVKNPT DATA SEQUENCE PLLDKAFALD VLTVNGHIKR GKYVSSHLHL NLTYLIECSE DETLXLKEXX DATA SEQUENCE NSGVXWIPFN EISKYCSEPH XIPIYEKLIN KLKTQ 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.958 176.870 0.146 0.000 1.165 1 L CA 0.000 54.912 54.840 0.121 0.000 0.813 1 L CB 0.000 42.144 42.059 0.142 0.000 0.961 2 N N 3.401 122.177 118.700 0.127 0.000 2.217 2 N HA -0.162 4.578 4.740 -0.001 0.000 0.268 2 N C 0.963 176.583 175.510 0.184 0.000 1.290 2 N CA 1.079 54.224 53.050 0.158 0.000 0.831 2 N CB 0.568 39.106 38.487 0.085 0.000 1.057 2 N HN 0.749 nan 8.380 nan 0.000 0.481 3 Y N 4.725 125.083 120.300 0.097 0.000 2.114 3 Y HA -0.189 4.361 4.550 -0.001 0.000 0.282 3 Y C 2.070 178.045 175.900 0.124 0.000 1.165 3 Y CA 1.205 59.378 58.100 0.123 0.000 1.148 3 Y CB -0.640 37.889 38.460 0.115 0.000 0.972 3 Y HN 0.530 nan 8.280 nan 0.000 0.504 4 I N 1.462 121.586 120.570 -0.743 0.000 2.127 4 I HA -0.313 3.856 4.170 -0.001 0.000 0.241 4 I C 2.754 178.781 176.117 -0.150 0.000 1.075 4 I CA 2.366 63.354 61.300 -0.519 0.000 1.334 4 I CB -0.642 37.008 38.000 -0.583 0.000 1.040 4 I HN 0.529 nan 8.210 nan 0.000 0.405 5 E N 0.769 120.916 120.200 -0.089 0.000 2.152 5 E HA -0.269 4.080 4.350 -0.001 0.000 0.192 5 E C 1.655 178.281 176.600 0.042 0.000 0.983 5 E CA 1.417 57.811 56.400 -0.010 0.000 0.818 5 E CB -0.329 29.372 29.700 0.002 0.000 0.758 5 E HN 0.413 nan 8.360 nan 0.000 0.467 6 D N 1.337 121.781 120.400 0.074 0.000 2.144 6 D HA -0.135 4.505 4.640 -0.001 0.000 0.199 6 D C 1.934 178.318 176.300 0.139 0.000 0.984 6 D CA 1.115 55.192 54.000 0.128 0.000 0.834 6 D CB -0.096 40.812 40.800 0.180 0.000 0.955 6 D HN 0.341 nan 8.370 nan 0.000 0.465 7 I N -0.023 120.617 120.570 0.116 0.000 2.233 7 I HA -0.184 3.986 4.170 -0.001 0.000 0.243 7 I C 2.417 178.597 176.117 0.104 0.000 1.093 7 I CA 0.877 62.243 61.300 0.110 0.000 1.380 7 I CB -0.112 37.995 38.000 0.178 0.000 1.067 7 I HN -0.066 nan 8.210 nan 0.000 0.413 8 K N 0.645 121.090 120.400 0.075 0.000 2.147 8 K HA -0.109 4.211 4.320 -0.001 0.000 0.205 8 K C 1.448 178.081 176.600 0.056 0.000 1.049 8 K CA 1.174 57.496 56.287 0.058 0.000 0.936 8 K CB -0.132 32.386 32.500 0.030 0.000 0.722 8 K HN 0.327 nan 8.250 nan 0.000 0.446 9 N N -0.111 118.627 118.700 0.064 0.000 2.353 9 N HA -0.070 4.669 4.740 -0.001 0.000 0.185 9 N C -0.062 175.471 175.510 0.038 0.000 1.098 9 N CA 0.061 53.136 53.050 0.043 0.000 0.872 9 N CB 0.066 38.575 38.487 0.037 0.000 0.970 9 N HN 0.133 nan 8.380 nan 0.000 0.467 10 Y N 1.976 122.258 120.300 -0.029 0.000 2.712 10 Y HA 0.015 4.565 4.550 -0.001 0.000 0.333 10 Y C 0.319 176.185 175.900 -0.056 0.000 1.225 10 Y CA 0.225 58.293 58.100 -0.053 0.000 1.499 10 Y CB 0.281 38.682 38.460 -0.099 0.000 1.288 10 Y HN -0.073 nan 8.280 nan 0.000 0.575 11 I N 9.513 129.530 120.570 -0.922 0.000 2.306 11 I HA 0.245 4.415 4.170 -0.001 0.000 0.288 11 I C -2.166 173.528 176.117 -0.705 0.000 1.036 11 I CA -2.105 58.836 61.300 -0.598 0.000 1.221 11 I CB 0.862 38.639 38.000 -0.372 0.000 1.385 11 I HN 0.537 nan 8.210 nan 0.000 0.472 12 P HA -0.095 nan 4.420 nan 0.000 0.264 12 P C 0.175 177.448 177.300 -0.046 0.000 1.183 12 P CA 0.228 63.291 63.100 -0.061 0.000 0.763 12 P CB 0.472 32.166 31.700 -0.011 0.000 0.807 13 F N 3.283 123.169 119.950 -0.107 0.000 2.387 13 F HA 0.022 4.548 4.527 -0.001 0.000 0.294 13 F C 0.808 176.557 175.800 -0.085 0.000 1.093 13 F CA 0.865 58.793 58.000 -0.120 0.000 1.420 13 F CB 0.184 39.105 39.000 -0.131 0.000 1.086 13 F HN 0.345 nan 8.300 nan 0.000 0.531 14 N N -2.020 116.654 118.700 -0.043 0.000 3.344 14 N HA 0.088 4.827 4.740 -0.001 0.000 0.296 14 N C 0.509 175.993 175.510 -0.044 0.000 1.571 14 N CA -0.426 52.557 53.050 -0.111 0.000 0.844 14 N CB -0.040 38.407 38.487 -0.067 0.000 1.718 14 N HN -0.240 nan 8.380 nan 0.000 0.589 15 E N -0.375 119.797 120.200 -0.047 0.000 2.058 15 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 15 E C 1.264 177.862 176.600 -0.004 0.000 0.997 15 E CA 1.282 57.666 56.400 -0.027 0.000 0.801 15 E CB -0.115 29.567 29.700 -0.029 0.000 0.746 15 E HN 0.658 nan 8.360 nan 0.000 0.450 16 Q N 0.974 120.775 119.800 0.002 0.000 2.077 16 Q HA -0.222 4.117 4.340 -0.001 0.000 0.206 16 Q C 1.715 177.731 176.000 0.026 0.000 0.989 16 Q CA 1.710 57.522 55.803 0.015 0.000 0.853 16 Q CB -0.144 28.597 28.738 0.005 0.000 0.907 16 Q HN 0.384 nan 8.270 nan 0.000 0.418 17 E N -0.170 120.050 120.200 0.035 0.000 2.208 17 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 17 E C 1.995 178.614 176.600 0.032 0.000 0.988 17 E CA 0.528 56.952 56.400 0.041 0.000 0.828 17 E CB 0.105 29.878 29.700 0.123 0.000 0.763 17 E HN 0.405 nan 8.360 nan 0.000 0.478 18 E N 0.777 120.991 120.200 0.023 0.000 2.051 18 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 18 E C 2.127 178.741 176.600 0.023 0.000 0.991 18 E CA 0.785 57.193 56.400 0.014 0.000 0.799 18 E CB 0.019 29.716 29.700 -0.004 0.000 0.748 18 E HN 0.137 nan 8.360 nan 0.000 0.449 19 R N 0.936 121.453 120.500 0.027 0.000 2.062 19 R HA -0.076 4.264 4.340 -0.001 0.000 0.229 19 R C 1.860 178.202 176.300 0.070 0.000 1.128 19 R CA 0.948 57.074 56.100 0.042 0.000 0.960 19 R CB -0.730 29.593 30.300 0.038 0.000 0.855 19 R HN 0.177 nan 8.270 nan 0.000 0.432 20 D N 0.723 121.166 120.400 0.072 0.000 2.144 20 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 20 D C 1.770 178.152 176.300 0.137 0.000 0.984 20 D CA 1.049 55.127 54.000 0.130 0.000 0.834 20 D CB -0.091 40.770 40.800 0.100 0.000 0.955 20 D HN 0.191 nan 8.370 nan 0.000 0.465 21 K N 0.829 121.217 120.400 -0.020 0.000 2.097 21 K HA -0.185 4.134 4.320 -0.001 0.000 0.206 21 K C 1.949 178.613 176.600 0.107 0.000 1.049 21 K CA 1.220 57.465 56.287 -0.070 0.000 0.933 21 K CB 0.029 32.511 32.500 -0.030 0.000 0.717 21 K HN 0.060 nan 8.250 nan 0.000 0.442 22 E N 0.685 120.943 120.200 0.097 0.000 2.110 22 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 22 E C 2.098 178.782 176.600 0.139 0.000 0.988 22 E CA 0.961 57.420 56.400 0.098 0.000 0.804 22 E CB -0.058 29.682 29.700 0.066 0.000 0.745 22 E HN 0.384 nan 8.360 nan 0.000 0.458 23 L N -0.190 121.143 121.223 0.184 0.000 2.093 23 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 23 L C 2.002 179.015 176.870 0.238 0.000 1.085 23 L CA 0.862 55.814 54.840 0.186 0.000 0.755 23 L CB -0.184 41.985 42.059 0.183 0.000 0.904 23 L HN 0.147 nan 8.230 nan 0.000 0.435 24 F N 0.181 120.167 119.950 0.060 0.000 2.095 24 F HA -0.266 4.261 4.527 -0.001 0.000 0.298 24 F C 2.246 178.090 175.800 0.073 0.000 1.104 24 F CA 1.732 59.776 58.000 0.073 0.000 1.232 24 F CB -0.627 38.408 39.000 0.058 0.000 0.987 24 F HN -0.001 nan 8.300 nan 0.000 0.475 25 L N -0.930 120.449 121.223 0.260 0.000 2.046 25 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 25 L C 2.641 179.564 176.870 0.089 0.000 1.077 25 L CA 1.213 56.141 54.840 0.146 0.000 0.747 25 L CB -0.649 41.473 42.059 0.106 0.000 0.896 25 L HN 0.018 nan 8.230 nan 0.000 0.432 26 R N -0.561 119.986 120.500 0.077 0.000 2.091 26 R HA -0.191 4.149 4.340 -0.001 0.000 0.238 26 R C 2.451 178.739 176.300 -0.021 0.000 1.136 26 R CA 1.972 58.082 56.100 0.017 0.000 0.959 26 R CB -0.553 29.760 30.300 0.021 0.000 0.856 26 R HN 0.442 nan 8.270 nan 0.000 0.437 27 C N 0.476 119.812 119.300 0.060 0.000 2.432 27 C HA -0.096 4.364 4.460 -0.001 0.000 0.277 27 C C 2.664 177.736 174.990 0.135 0.000 1.249 27 C CA 0.576 59.685 59.018 0.151 0.000 1.725 27 C CB -0.939 26.937 27.740 0.226 0.000 2.028 27 C HN 0.479 nan 8.230 nan 0.000 0.477 28 L N 0.983 122.278 121.223 0.121 0.000 2.079 28 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 28 L C 2.370 179.273 176.870 0.054 0.000 1.081 28 L CA 1.851 56.758 54.840 0.111 0.000 0.752 28 L CB -0.713 41.403 42.059 0.095 0.000 0.896 28 L HN 0.452 nan 8.230 nan 0.000 0.433 29 N N -0.224 118.478 118.700 0.005 0.000 2.216 29 N HA -0.166 4.574 4.740 -0.001 0.000 0.183 29 N C 1.266 176.716 175.510 -0.100 0.000 1.017 29 N CA 1.298 54.329 53.050 -0.031 0.000 0.861 29 N CB 0.115 38.583 38.487 -0.032 0.000 0.986 29 N HN 0.215 nan 8.380 nan 0.000 0.428 30 D N -1.454 118.797 120.400 -0.249 0.000 2.346 30 D HA 0.078 4.718 4.640 -0.001 0.000 0.206 30 D C -0.596 175.347 176.300 -0.596 0.000 1.001 30 D CA 0.456 54.157 54.000 -0.499 0.000 0.871 30 D CB 0.195 40.498 40.800 -0.829 0.000 0.943 30 D HN 0.175 nan 8.370 nan 0.000 0.518 31 F N -0.309 119.661 119.950 0.034 0.000 2.529 31 F HA 0.220 4.746 4.527 -0.001 0.000 0.320 31 F C 1.150 176.965 175.800 0.026 0.000 1.118 31 F CA -1.364 56.640 58.000 0.007 0.000 0.915 31 F CB 1.234 40.212 39.000 -0.037 0.000 1.161 31 F HN -0.140 nan 8.300 nan 0.000 0.445 32 H N -1.382 117.824 119.070 0.228 0.000 2.547 32 H HA 0.160 4.715 4.556 -0.001 0.000 0.272 32 H C -0.487 174.935 175.328 0.157 0.000 0.989 32 H CA 0.603 56.741 56.048 0.151 0.000 1.214 32 H CB 0.246 30.071 29.762 0.106 0.000 1.389 32 H HN 0.376 nan 8.280 nan 0.000 0.577 33 D N 0.530 120.758 120.400 -0.287 0.000 2.479 33 D HA 0.121 4.761 4.640 -0.001 0.000 0.246 33 D C 0.179 176.428 176.300 -0.084 0.000 1.336 33 D CA -0.765 53.127 54.000 -0.179 0.000 0.967 33 D CB 0.723 41.311 40.800 -0.353 0.000 1.275 33 D HN 0.454 nan 8.370 nan 0.000 0.577 34 I N 0.611 121.200 120.570 0.031 0.000 4.009 34 I HA 0.311 4.481 4.170 -0.001 0.000 0.331 34 I C 0.085 176.210 176.117 0.014 0.000 1.462 34 I CA -0.377 60.941 61.300 0.029 0.000 1.117 34 I CB 0.373 38.434 38.000 0.100 0.000 1.091 34 I HN 0.210 nan 8.210 nan 0.000 0.410 35 L N 1.258 122.457 121.223 -0.041 0.000 2.307 35 L HA 0.264 4.604 4.340 -0.001 0.000 0.211 35 L C 1.343 178.139 176.870 -0.123 0.000 1.099 35 L CA 1.546 56.312 54.840 -0.123 0.000 0.816 35 L CB 0.031 41.986 42.059 -0.172 0.000 0.952 35 L HN 0.636 nan 8.230 nan 0.000 0.455 36 T N -4.616 109.865 114.554 -0.122 0.000 2.940 36 T HA 0.320 4.669 4.350 -0.001 0.000 0.288 36 T C 0.884 175.416 174.700 -0.280 0.000 1.045 36 T CA -0.755 61.233 62.100 -0.187 0.000 1.018 36 T CB 1.196 69.979 68.868 -0.142 0.000 1.151 36 T HN 0.018 nan 8.240 nan 0.000 0.529 37 R N 0.179 120.448 120.500 -0.384 0.000 2.346 37 R HA 0.063 4.402 4.340 -0.001 0.000 0.199 37 R C 0.687 176.866 176.300 -0.201 0.000 1.015 37 R CA 0.203 56.042 56.100 -0.435 0.000 1.058 37 R CB -0.183 29.848 30.300 -0.448 0.000 0.921 37 R HN 0.594 nan 8.270 nan 0.000 0.475 38 D N 0.599 120.907 120.400 -0.153 0.000 2.224 38 D HA -0.102 4.538 4.640 -0.001 0.000 0.205 38 D C 0.378 176.614 176.300 -0.106 0.000 0.965 38 D CA 0.907 54.842 54.000 -0.108 0.000 0.852 38 D CB -0.063 40.688 40.800 -0.082 0.000 0.947 38 D HN 0.043 nan 8.370 nan 0.000 0.494 39 N N 1.088 119.724 118.700 -0.108 0.000 2.448 39 N HA -0.025 4.715 4.740 -0.001 0.000 0.250 39 N C 0.773 176.228 175.510 -0.092 0.000 1.136 39 N CA 0.166 53.114 53.050 -0.169 0.000 0.953 39 N CB 0.658 39.002 38.487 -0.238 0.000 1.251 39 N HN -0.049 nan 8.380 nan 0.000 0.502 40 T N 0.614 115.084 114.554 -0.141 0.000 3.163 40 T HA 0.067 4.417 4.350 -0.001 0.000 0.260 40 T C 1.710 176.314 174.700 -0.160 0.000 1.156 40 T CA 0.544 62.554 62.100 -0.150 0.000 1.072 40 T CB -0.069 68.732 68.868 -0.112 0.000 0.937 40 T HN 0.474 nan 8.240 nan 0.000 0.528 41 I N 0.525 120.964 120.570 -0.217 0.000 3.172 41 I HA 0.498 4.667 4.170 -0.001 0.000 0.278 41 I C 1.149 177.153 176.117 -0.188 0.000 1.174 41 I CA 0.092 61.287 61.300 -0.175 0.000 1.445 41 I CB 0.268 38.144 38.000 -0.206 0.000 1.175 41 I HN 0.382 nan 8.210 nan 0.000 0.447 42 A N 0.361 122.985 122.820 -0.327 0.000 2.582 42 A HA 0.682 5.002 4.320 -0.001 0.000 0.297 42 A C -1.581 175.829 177.584 -0.290 0.000 1.059 42 A CA -0.476 51.379 52.037 -0.304 0.000 0.705 42 A CB 0.630 19.522 19.000 -0.180 0.000 1.279 42 A HN 0.418 nan 8.150 nan 0.000 0.404 43 H N -0.697 118.365 119.070 -0.013 0.000 3.064 43 H HA 0.646 5.202 4.556 -0.001 0.000 0.352 43 H C -1.208 174.050 175.328 -0.117 0.000 1.260 43 H CA -0.987 55.019 56.048 -0.069 0.000 1.160 43 H CB 0.202 29.939 29.762 -0.040 0.000 1.879 43 H HN 0.569 nan 8.280 nan 0.000 0.544 44 L N 1.910 123.151 121.223 0.030 0.000 2.485 44 L HA 0.392 4.732 4.340 -0.001 0.000 0.275 44 L C 0.325 177.136 176.870 -0.098 0.000 1.207 44 L CA 0.621 55.437 54.840 -0.041 0.000 0.855 44 L CB 0.543 42.588 42.059 -0.023 0.000 1.114 44 L HN 1.020 nan 8.230 nan 0.000 0.485 45 T N -0.816 113.661 114.554 -0.129 0.000 2.864 45 T HA 0.574 4.923 4.350 -0.001 0.000 0.299 45 T C -0.671 173.978 174.700 -0.086 0.000 1.166 45 T CA -0.830 61.142 62.100 -0.215 0.000 1.007 45 T CB 1.976 70.597 68.868 -0.412 0.000 1.219 45 T HN 0.426 nan 8.240 nan 0.000 0.506 46 S N -0.168 115.472 115.700 -0.099 0.000 2.548 46 S HA 0.823 5.293 4.470 -0.001 0.000 0.286 46 S C -1.104 173.404 174.600 -0.154 0.000 1.098 46 S CA -0.538 57.649 58.200 -0.021 0.000 0.930 46 S CB 1.434 64.662 63.200 0.045 0.000 1.070 46 S HN 0.898 nan 8.310 nan 0.000 0.480 47 S N 1.412 116.986 115.700 -0.210 0.000 2.627 47 S HA 0.855 5.325 4.470 -0.001 0.000 0.283 47 S C -1.123 173.366 174.600 -0.186 0.000 1.127 47 S CA -0.686 57.218 58.200 -0.494 0.000 0.863 47 S CB 1.758 64.100 63.200 -1.431 0.000 1.121 47 S HN 1.028 nan 8.310 nan 0.000 0.479 48 A N 1.442 124.201 122.820 -0.101 0.000 2.291 48 A HA 0.671 4.990 4.320 -0.001 0.000 0.311 48 A C -0.984 176.809 177.584 0.348 0.000 1.224 48 A CA -0.446 51.670 52.037 0.131 0.000 0.821 48 A CB 0.040 19.100 19.000 0.100 0.000 1.172 48 A HN 0.689 nan 8.150 nan 0.000 0.494 49 F N 4.162 124.170 119.950 0.097 0.000 2.541 49 F HA 0.523 5.049 4.527 -0.001 0.000 0.351 49 F C 0.593 176.280 175.800 -0.188 0.000 1.209 49 F CA -1.732 56.208 58.000 -0.100 0.000 1.277 49 F CB -0.339 38.597 39.000 -0.106 0.000 1.632 49 F HN 0.612 nan 8.300 nan 0.000 0.619 50 A N 5.490 128.319 122.820 0.015 0.000 2.395 50 A HA 0.552 4.871 4.320 -0.001 0.000 0.286 50 A C -0.260 177.280 177.584 -0.074 0.000 1.193 50 A CA 0.154 52.169 52.037 -0.038 0.000 0.852 50 A CB -0.382 18.647 19.000 0.047 0.000 1.118 50 A HN 0.798 nan 8.150 nan 0.000 0.524 51 V N 1.516 121.354 119.914 -0.126 0.000 3.113 51 V HA 0.735 4.854 4.120 -0.001 0.000 0.316 51 V C -0.196 175.976 176.094 0.129 0.000 1.125 51 V CA -1.135 61.156 62.300 -0.015 0.000 1.026 51 V CB 1.916 33.531 31.823 -0.347 0.000 1.080 51 V HN 0.925 nan 8.190 nan 0.000 0.444 52 N N 0.756 119.402 118.700 -0.090 0.000 2.491 52 N HA 0.364 5.103 4.740 -0.001 0.000 0.279 52 N C 0.452 175.820 175.510 -0.236 0.000 1.236 52 N CA -0.623 52.224 53.050 -0.337 0.000 0.982 52 N CB 1.045 39.034 38.487 -0.830 0.000 1.194 52 N HN 0.746 nan 8.380 nan 0.000 0.582 53 K N -0.139 120.124 120.400 -0.229 0.000 2.032 53 K HA -0.121 4.199 4.320 -0.001 0.000 0.209 53 K C 1.186 177.693 176.600 -0.155 0.000 1.048 53 K CA 1.477 57.669 56.287 -0.159 0.000 0.927 53 K CB -0.051 32.364 32.500 -0.142 0.000 0.712 53 K HN 0.543 nan 8.250 nan 0.000 0.441 54 E N 0.640 120.723 120.200 -0.195 0.000 2.409 54 E HA -0.090 4.260 4.350 -0.001 0.000 0.198 54 E C 0.013 176.520 176.600 -0.155 0.000 1.024 54 E CA 0.325 56.626 56.400 -0.164 0.000 0.861 54 E CB -0.121 29.465 29.700 -0.189 0.000 0.788 54 E HN 0.237 nan 8.360 nan 0.000 0.521 55 R N -0.211 120.172 120.500 -0.196 0.000 3.423 55 R HA -0.203 4.136 4.340 -0.001 0.000 0.271 55 R C 0.296 176.410 176.300 -0.309 0.000 1.093 55 R CA 0.793 56.804 56.100 -0.149 0.000 0.730 55 R CB -2.760 27.542 30.300 0.004 0.000 1.190 55 R HN 0.335 nan 8.270 nan 0.000 0.437 56 N N -0.190 118.202 118.700 -0.514 0.000 2.454 56 N HA 0.038 4.778 4.740 -0.001 0.000 0.177 56 N C -0.080 174.839 175.510 -0.986 0.000 1.049 56 N CA 0.408 53.095 53.050 -0.605 0.000 0.887 56 N CB 0.441 38.709 38.487 -0.365 0.000 1.095 56 N HN 0.228 nan 8.380 nan 0.000 0.446 57 K N -0.092 119.815 120.400 -0.823 0.000 2.400 57 K HA 0.324 4.644 4.320 -0.001 0.000 0.246 57 K C -1.607 175.035 176.600 0.071 0.000 0.995 57 K CA -0.650 55.392 56.287 -0.408 0.000 0.840 57 K CB 2.277 34.742 32.500 -0.059 0.000 1.293 57 K HN -0.103 nan 8.250 nan 0.000 0.445 58 F N 2.662 122.765 119.950 0.255 0.000 2.445 58 F HA 0.268 4.795 4.527 -0.001 0.000 0.348 58 F C -0.500 175.371 175.800 0.120 0.000 1.125 58 F CA -1.390 56.840 58.000 0.385 0.000 0.983 58 F CB 0.938 40.229 39.000 0.485 0.000 1.198 58 F HN 0.340 nan 8.300 nan 0.000 0.436 62 H N 5.311 124.126 119.070 -0.424 0.000 2.782 62 H HA 0.367 4.923 4.556 -0.000 0.000 0.285 62 H C -0.169 174.950 175.328 -0.349 0.000 1.093 62 H CA 0.340 55.807 56.048 -0.969 0.000 1.410 62 H CB 0.268 29.149 29.762 -1.468 0.000 1.439 62 H HN 0.682 nan 8.280 nan 0.000 0.469 63 H N 4.815 123.516 119.070 -0.615 0.000 2.897 63 H HA -0.053 4.502 4.556 -0.001 0.000 0.347 63 H C 0.136 175.198 175.328 -0.444 0.000 1.068 63 H CA -0.187 55.642 56.048 -0.365 0.000 1.426 63 H CB 0.699 30.356 29.762 -0.176 0.000 1.410 63 H HN 0.660 nan 8.280 nan 0.000 0.597 64 N N 3.035 121.265 118.700 -0.785 0.000 2.399 64 N HA -0.054 4.685 4.740 -0.001 0.000 0.250 64 N C 1.294 176.290 175.510 -0.858 0.000 1.272 64 N CA 0.213 52.885 53.050 -0.630 0.000 0.928 64 N CB 0.426 38.678 38.487 -0.391 0.000 1.158 64 N HN 0.750 nan 8.380 nan 0.000 0.463 65 I N -1.079 119.191 120.570 -0.499 0.000 4.407 65 I HA -0.402 3.767 4.170 -0.001 0.000 0.066 65 I C -0.336 175.501 176.117 -0.466 0.000 0.591 65 I CA 1.544 62.551 61.300 -0.488 0.000 1.050 65 I CB -2.042 35.605 38.000 -0.588 0.000 0.939 65 I HN 0.502 nan 8.210 nan 0.000 0.169 66 Y N 1.932 122.068 120.300 -0.273 0.000 2.323 66 Y HA 0.431 4.980 4.550 -0.001 0.000 0.331 66 Y C 1.179 176.940 175.900 -0.232 0.000 1.092 66 Y CA -0.786 57.240 58.100 -0.124 0.000 1.150 66 Y CB 0.463 38.957 38.460 0.057 0.000 1.200 66 Y HN 0.152 nan 8.280 nan 0.000 0.472 67 N N 1.759 120.531 118.700 0.120 0.000 3.243 67 N HA 0.045 4.784 4.740 -0.001 0.000 0.310 67 N C -1.073 174.540 175.510 0.171 0.000 1.313 67 N CA 0.137 53.300 53.050 0.190 0.000 1.204 67 N CB -0.069 38.540 38.487 0.203 0.000 1.483 67 N HN 0.454 nan 8.380 nan 0.000 0.553 68 S N 0.119 115.809 115.700 -0.017 0.000 2.570 68 S HA 0.622 5.092 4.470 -0.001 0.000 0.286 68 S C -1.372 173.189 174.600 -0.065 0.000 1.099 68 S CA -0.725 57.513 58.200 0.063 0.000 0.913 68 S CB 0.523 63.755 63.200 0.054 0.000 1.085 68 S HN 0.327 nan 8.310 nan 0.000 0.480 69 W N 1.861 123.252 121.300 0.150 0.000 2.516 69 W HA 0.784 5.444 4.660 0.000 0.000 0.343 69 W C 0.156 176.669 176.519 -0.011 0.000 1.094 69 W CA -0.243 57.157 57.345 0.091 0.000 1.250 69 W CB 1.682 31.180 29.460 0.063 0.000 1.308 69 W HN 0.874 nan 8.180 nan 0.000 0.588 70 A N 1.821 124.759 122.820 0.196 0.000 2.610 70 A HA 0.691 5.011 4.320 -0.001 0.000 0.291 70 A C -1.331 176.334 177.584 0.134 0.000 1.086 70 A CA -1.005 51.089 52.037 0.095 0.000 0.677 70 A CB 0.291 19.408 19.000 0.194 0.000 1.278 70 A HN 0.655 nan 8.150 nan 0.000 0.414 71 W N 1.020 122.270 121.300 -0.083 0.000 1.992 71 W HA 0.575 5.235 4.660 -0.001 0.000 0.360 71 W C 0.343 176.939 176.519 0.128 0.000 1.369 71 W CA 0.150 57.523 57.345 0.046 0.000 1.403 71 W CB -1.315 28.344 29.460 0.332 0.000 1.215 71 W HN 1.036 nan 8.180 nan 0.000 0.643 72 T N -0.898 113.832 114.554 0.294 0.000 2.927 72 T HA 0.846 5.196 4.350 -0.001 0.000 0.281 72 T C 0.079 174.699 174.700 -0.134 0.000 0.998 72 T CA 0.084 62.238 62.100 0.090 0.000 1.019 72 T CB 1.452 70.364 68.868 0.072 0.000 1.061 72 T HN 1.458 nan 8.240 nan 0.000 0.518 73 G N -1.330 107.403 108.800 -0.112 0.000 2.316 73 G HA2 0.611 4.571 3.960 -0.001 0.000 0.296 73 G HA3 0.611 4.571 3.960 -0.001 0.000 0.296 73 G C -0.717 174.124 174.900 -0.100 0.000 1.399 73 G CA -0.255 44.733 45.100 -0.186 0.000 0.833 73 G HN 1.414 nan 8.290 nan 0.000 0.565 74 G N -1.700 107.029 108.800 -0.120 0.000 2.495 74 G HA2 0.580 4.539 3.960 -0.001 0.000 0.294 74 G HA3 0.580 4.539 3.960 -0.001 0.000 0.294 74 G C -1.616 173.194 174.900 -0.150 0.000 1.397 74 G CA -0.842 44.209 45.100 -0.082 0.000 0.790 74 G HN 0.840 nan 8.290 nan 0.000 0.486 75 H N 0.285 119.282 119.070 -0.122 0.000 2.764 75 H HA 0.368 4.924 4.556 -0.001 0.000 0.341 75 H C 1.780 177.021 175.328 -0.145 0.000 1.072 75 H CA 0.973 56.920 56.048 -0.169 0.000 1.444 75 H CB 1.909 31.557 29.762 -0.189 0.000 1.458 75 H HN 0.474 nan 8.280 nan 0.000 0.572 76 S N 1.922 117.593 115.700 -0.049 0.000 2.383 76 S HA -0.192 4.277 4.470 -0.001 0.000 0.229 76 S C 0.349 174.898 174.600 -0.085 0.000 1.030 76 S CA 1.082 59.230 58.200 -0.085 0.000 1.002 76 S CB -0.264 62.858 63.200 -0.130 0.000 0.829 76 S HN 0.875 nan 8.310 nan 0.000 0.467 77 D N 1.325 121.673 120.400 -0.087 0.000 2.704 77 D HA -0.194 4.446 4.640 -0.001 0.000 0.232 77 D C 0.321 176.557 176.300 -0.107 0.000 1.183 77 D CA 1.156 55.088 54.000 -0.114 0.000 0.647 77 D CB -2.009 38.731 40.800 -0.101 0.000 1.013 77 D HN 0.650 nan 8.370 nan 0.000 0.415 78 N N -0.964 117.663 118.700 -0.122 0.000 2.829 78 N HA -0.258 4.481 4.740 -0.001 0.000 0.250 78 N C -0.592 174.854 175.510 -0.107 0.000 1.090 78 N CA 1.428 54.412 53.050 -0.111 0.000 0.781 78 N CB -0.265 38.175 38.487 -0.078 0.000 1.124 78 N HN 0.500 nan 8.380 nan 0.000 0.559 79 E N 0.619 120.746 120.200 -0.120 0.000 2.035 79 E HA 0.324 4.674 4.350 -0.001 0.000 0.271 79 E C 0.684 177.199 176.600 -0.143 0.000 0.953 79 E CA -0.397 55.941 56.400 -0.103 0.000 0.777 79 E CB 0.568 30.216 29.700 -0.085 0.000 1.104 79 E HN 0.237 nan 8.360 nan 0.000 0.408 80 K N 2.134 122.455 120.400 -0.131 0.000 2.160 80 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 80 K C 0.529 177.095 176.600 -0.057 0.000 1.047 80 K CA 1.265 57.462 56.287 -0.150 0.000 0.930 80 K CB 0.069 32.572 32.500 0.006 0.000 0.720 80 K HN 0.369 nan 8.250 nan 0.000 0.450 81 D N 1.074 121.448 120.400 -0.044 0.000 2.435 81 D HA -0.011 4.629 4.640 -0.001 0.000 0.230 81 D C 0.536 176.774 176.300 -0.103 0.000 1.215 81 D CA 0.028 54.003 54.000 -0.042 0.000 0.947 81 D CB 0.578 41.348 40.800 -0.051 0.000 1.048 81 D HN 0.019 nan 8.370 nan 0.000 0.512 82 Q N 2.264 122.020 119.800 -0.074 0.000 2.135 82 Q HA -0.168 4.172 4.340 -0.001 0.000 0.204 82 Q C 1.834 177.564 176.000 -0.449 0.000 0.981 82 Q CA 0.702 56.441 55.803 -0.107 0.000 0.856 82 Q CB -0.230 28.615 28.738 0.179 0.000 0.902 82 Q HN 0.540 nan 8.270 nan 0.000 0.425 83 L N 1.187 121.946 121.223 -0.775 0.000 2.017 83 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 83 L C 2.236 178.850 176.870 -0.428 0.000 1.073 83 L CA 2.021 56.259 54.840 -1.002 0.000 0.745 83 L CB -0.546 41.102 42.059 -0.686 0.000 0.894 83 L HN 0.091 nan 8.230 nan 0.000 0.432 84 K N -0.993 119.250 120.400 -0.261 0.000 2.103 84 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 84 K C 1.873 178.394 176.600 -0.131 0.000 1.048 84 K CA 1.795 57.990 56.287 -0.152 0.000 0.930 84 K CB -0.112 32.325 32.500 -0.105 0.000 0.716 84 K HN 0.331 nan 8.250 nan 0.000 0.444 85 V N 1.045 120.873 119.914 -0.143 0.000 2.358 85 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 85 V C 2.385 178.423 176.094 -0.093 0.000 1.047 85 V CA 1.908 64.147 62.300 -0.102 0.000 1.035 85 V CB -0.518 31.249 31.823 -0.093 0.000 0.658 85 V HN 0.493 nan 8.190 nan 0.000 0.452 86 A N 0.029 122.776 122.820 -0.120 0.000 1.898 86 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 86 A C 2.164 179.715 177.584 -0.055 0.000 1.181 86 A CA 1.579 53.575 52.037 -0.068 0.000 0.620 86 A CB -0.447 18.544 19.000 -0.015 0.000 0.819 86 A HN 0.378 nan 8.150 nan 0.000 0.442 87 I N 0.168 120.691 120.570 -0.078 0.000 2.179 87 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 87 I C 2.425 178.519 176.117 -0.038 0.000 1.088 87 I CA 2.057 63.327 61.300 -0.050 0.000 1.357 87 I CB -1.132 36.832 38.000 -0.060 0.000 1.051 87 I HN 0.477 nan 8.210 nan 0.000 0.409 88 K N 0.864 121.237 120.400 -0.046 0.000 2.020 88 K HA -0.223 4.097 4.320 -0.001 0.000 0.212 88 K C 1.970 178.556 176.600 -0.023 0.000 1.050 88 K CA 1.605 57.871 56.287 -0.034 0.000 0.929 88 K CB 0.039 32.515 32.500 -0.039 0.000 0.714 88 K HN 0.195 nan 8.250 nan 0.000 0.443 89 E N 0.873 121.057 120.200 -0.026 0.000 2.077 89 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 89 E C 2.065 178.662 176.600 -0.005 0.000 0.989 89 E CA 0.909 57.300 56.400 -0.015 0.000 0.800 89 E CB -0.368 29.316 29.700 -0.026 0.000 0.746 89 E HN 0.303 nan 8.360 nan 0.000 0.452 90 L N 1.884 123.103 121.223 -0.007 0.000 2.012 90 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 90 L C 1.995 178.864 176.870 -0.002 0.000 1.073 90 L CA 1.937 56.779 54.840 0.003 0.000 0.748 90 L CB -0.366 41.696 42.059 0.005 0.000 0.891 90 L HN -0.088 nan 8.230 nan 0.000 0.431 91 K N -0.034 120.362 120.400 -0.006 0.000 2.009 91 K HA -0.215 4.105 4.320 -0.001 0.000 0.210 91 K C 1.988 178.588 176.600 -0.000 0.000 1.049 91 K CA 2.197 58.481 56.287 -0.004 0.000 0.929 91 K CB -0.488 32.008 32.500 -0.006 0.000 0.714 91 K HN 0.550 nan 8.250 nan 0.000 0.440 92 E N 0.924 121.125 120.200 0.001 0.000 2.110 92 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 92 E C 2.029 178.637 176.600 0.013 0.000 0.988 92 E CA 1.167 57.571 56.400 0.006 0.000 0.804 92 E CB -0.010 29.693 29.700 0.005 0.000 0.745 92 E HN 0.420 nan 8.360 nan 0.000 0.458 93 E N -0.233 119.977 120.200 0.017 0.000 2.158 93 E HA -0.087 4.262 4.350 -0.001 0.000 0.191 93 E C 2.064 178.681 176.600 0.027 0.000 0.982 93 E CA 1.508 57.925 56.400 0.029 0.000 0.823 93 E CB 0.136 29.861 29.700 0.042 0.000 0.766 93 E HN 0.287 nan 8.360 nan 0.000 0.468 94 T N -3.811 110.750 114.554 0.012 0.000 2.990 94 T HA 0.306 4.655 4.350 -0.001 0.000 0.250 94 T C 1.588 176.285 174.700 -0.005 0.000 1.041 94 T CA 0.537 62.635 62.100 -0.004 0.000 1.010 94 T CB 0.903 69.743 68.868 -0.048 0.000 1.003 94 T HN 0.251 nan 8.240 nan 0.000 0.499 95 G N 1.009 109.810 108.800 0.001 0.000 2.217 95 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.246 95 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.246 95 G C 0.176 175.079 174.900 0.006 0.000 0.990 95 G CA -0.050 45.053 45.100 0.006 0.000 0.627 95 G HN 0.714 nan 8.290 nan 0.000 0.522 96 V N 0.939 120.852 119.914 -0.002 0.000 2.814 96 V HA 0.144 4.264 4.120 -0.001 0.000 0.307 96 V C 1.610 177.710 176.094 0.011 0.000 1.089 96 V CA 1.809 64.113 62.300 0.007 0.000 1.212 96 V CB 1.347 33.168 31.823 -0.004 0.000 0.912 96 V HN 0.498 nan 8.190 nan 0.000 0.497 97 K N 2.368 122.779 120.400 0.018 0.000 2.306 97 K HA 0.215 4.535 4.320 -0.001 0.000 0.200 97 K C 0.338 176.945 176.600 0.012 0.000 1.083 97 K CA 0.256 56.551 56.287 0.013 0.000 0.959 97 K CB 0.296 32.805 32.500 0.015 0.000 0.994 97 K HN 0.576 nan 8.250 nan 0.000 0.492 98 N N 2.272 120.983 118.700 0.019 0.000 2.818 98 N HA 0.192 4.932 4.740 -0.001 0.000 0.301 98 N C -2.725 172.797 175.510 0.019 0.000 1.821 98 N CA -0.867 52.192 53.050 0.015 0.000 0.930 98 N CB 1.046 39.541 38.487 0.014 0.000 1.263 98 N HN 0.154 nan 8.380 nan 0.000 0.487 99 P HA 0.106 nan 4.420 nan 0.000 0.274 99 P C -0.167 177.136 177.300 0.006 0.000 1.231 99 P CA 0.050 63.161 63.100 0.018 0.000 0.790 99 P CB 0.972 32.678 31.700 0.010 0.000 0.951 100 T N -1.169 113.388 114.554 0.004 0.000 2.890 100 T HA 0.482 4.832 4.350 -0.001 0.000 0.295 100 T C -2.962 171.733 174.700 -0.009 0.000 0.993 100 T CA -2.530 59.568 62.100 -0.004 0.000 0.979 100 T CB 1.051 69.916 68.868 -0.005 0.000 0.967 100 T HN 0.070 nan 8.240 nan 0.000 0.441 101 P HA 0.217 nan 4.420 nan 0.000 0.265 101 P C 0.380 177.680 177.300 -0.000 0.000 1.193 101 P CA -0.355 62.748 63.100 0.005 0.000 0.765 101 P CB 0.599 32.308 31.700 0.014 0.000 0.823 102 L N 1.830 123.045 121.223 -0.014 0.000 2.616 102 L HA 0.274 4.613 4.340 -0.001 0.000 0.229 102 L C 0.440 177.317 176.870 0.011 0.000 1.110 102 L CA 0.266 55.091 54.840 -0.025 0.000 0.884 102 L CB 0.098 42.108 42.059 -0.083 0.000 1.115 102 L HN 0.321 nan 8.230 nan 0.000 0.481 103 L N -1.841 119.414 121.223 0.053 0.000 2.518 103 L HA 0.343 4.682 4.340 -0.001 0.000 0.257 103 L C -0.166 176.798 176.870 0.156 0.000 0.980 103 L CA -0.088 54.815 54.840 0.106 0.000 0.837 103 L CB 1.989 44.132 42.059 0.139 0.000 1.410 103 L HN -0.286 nan 8.230 nan 0.000 0.410 104 D N 0.326 120.819 120.400 0.155 0.000 2.355 104 D HA 0.081 4.721 4.640 -0.001 0.000 0.206 104 D C -0.028 176.439 176.300 0.278 0.000 1.010 104 D CA 0.567 54.670 54.000 0.172 0.000 0.875 104 D CB 0.517 41.383 40.800 0.110 0.000 0.966 104 D HN 0.615 nan 8.370 nan 0.000 0.512 105 K N -0.418 120.145 120.400 0.272 0.000 2.139 105 K HA 0.708 5.027 4.320 -0.001 0.000 0.243 105 K C -0.113 176.627 176.600 0.232 0.000 0.983 105 K CA -0.985 55.481 56.287 0.298 0.000 0.890 105 K CB 1.484 34.108 32.500 0.208 0.000 1.090 105 K HN -0.165 nan 8.250 nan 0.000 0.445 106 A N 0.995 123.848 122.820 0.054 0.000 2.587 106 A HA -0.015 4.305 4.320 -0.001 0.000 0.235 106 A C 0.011 177.601 177.584 0.010 0.000 1.044 106 A CA -0.055 51.766 52.037 -0.361 0.000 0.754 106 A CB -0.486 18.302 19.000 -0.354 0.000 0.968 106 A HN 0.818 nan 8.150 nan 0.000 0.509 107 F N 1.647 121.465 119.950 -0.220 0.000 2.678 107 F HA 0.516 5.043 4.527 -0.001 0.000 0.291 107 F C 0.894 176.715 175.800 0.036 0.000 1.123 107 F CA 0.688 58.692 58.000 0.006 0.000 1.395 107 F CB 0.147 39.168 39.000 0.036 0.000 1.121 107 F HN 0.785 nan 8.300 nan 0.000 0.592 108 A N 0.420 123.153 122.820 -0.146 0.000 2.612 108 A HA 0.635 4.954 4.320 -0.001 0.000 0.293 108 A C -2.215 175.112 177.584 -0.430 0.000 1.075 108 A CA -0.580 51.318 52.037 -0.231 0.000 0.680 108 A CB 1.159 20.114 19.000 -0.075 0.000 1.279 108 A HN 0.213 nan 8.150 nan 0.000 0.411 109 L N 1.066 122.027 121.223 -0.437 0.000 2.438 109 L HA 0.735 5.074 4.340 -0.001 0.000 0.270 109 L C -1.910 174.851 176.870 -0.181 0.000 0.972 109 L CA -0.271 54.269 54.840 -0.499 0.000 0.831 109 L CB 1.813 43.281 42.059 -0.985 0.000 1.273 109 L HN 0.760 nan 8.230 nan 0.000 0.405 110 D N 3.914 124.340 120.400 0.044 0.000 2.859 110 D HA 0.336 4.976 4.640 -0.001 0.000 0.223 110 D C -1.238 175.273 176.300 0.352 0.000 1.218 110 D CA -0.281 53.829 54.000 0.184 0.000 0.850 110 D CB 3.163 44.082 40.800 0.198 0.000 1.656 110 D HN 0.200 nan 8.370 nan 0.000 0.484 111 V N 2.697 122.791 119.914 0.301 0.000 2.394 111 V HA 0.451 4.571 4.120 -0.001 0.000 0.282 111 V C 0.088 176.254 176.094 0.120 0.000 1.031 111 V CA -0.394 62.041 62.300 0.224 0.000 0.881 111 V CB 1.185 33.121 31.823 0.188 0.000 0.982 111 V HN 0.295 nan 8.190 nan 0.000 0.451 112 L N 4.155 125.417 121.223 0.065 0.000 2.354 112 L HA 0.678 5.017 4.340 -0.001 0.000 0.269 112 L C 0.422 177.200 176.870 -0.152 0.000 1.005 112 L CA -0.654 54.179 54.840 -0.012 0.000 0.819 112 L CB 2.413 44.512 42.059 0.067 0.000 1.311 112 L HN 0.695 nan 8.230 nan 0.000 0.423 113 T N -0.859 113.563 114.554 -0.220 0.000 2.913 113 T HA 0.642 4.991 4.350 -0.001 0.000 0.287 113 T C -0.335 174.139 174.700 -0.377 0.000 1.008 113 T CA -0.646 61.285 62.100 -0.282 0.000 1.067 113 T CB 1.612 70.337 68.868 -0.239 0.000 0.996 113 T HN 0.277 nan 8.240 nan 0.000 0.513 114 V N 2.913 122.539 119.914 -0.480 0.000 2.462 114 V HA 0.327 4.447 4.120 -0.001 0.000 0.288 114 V C -0.110 175.822 176.094 -0.269 0.000 1.020 114 V CA -1.178 60.816 62.300 -0.510 0.000 0.857 114 V CB 0.889 32.112 31.823 -1.001 0.000 1.013 114 V HN 0.982 nan 8.190 nan 0.000 0.431 115 N N 2.420 121.042 118.700 -0.130 0.000 2.479 115 N HA 0.379 5.119 4.740 -0.001 0.000 0.257 115 N C 0.856 176.421 175.510 0.093 0.000 1.232 115 N CA 0.427 53.468 53.050 -0.014 0.000 0.920 115 N CB 0.678 39.169 38.487 0.006 0.000 1.105 115 N HN 0.886 nan 8.380 nan 0.000 0.444 116 G N 0.073 108.930 108.800 0.094 0.000 2.414 116 G HA2 0.256 4.216 3.960 -0.001 0.000 0.236 116 G HA3 0.256 4.216 3.960 -0.001 0.000 0.236 116 G C -0.537 174.387 174.900 0.040 0.000 1.293 116 G CA 0.197 45.273 45.100 -0.040 0.000 0.869 116 G HN 0.909 nan 8.290 nan 0.000 0.556 117 H N -1.388 117.469 119.070 -0.356 0.000 2.918 117 H HA 0.625 5.180 4.556 -0.001 0.000 0.303 117 H C -1.126 174.116 175.328 -0.143 0.000 1.380 117 H CA -1.298 54.689 56.048 -0.102 0.000 1.134 117 H CB 1.140 30.887 29.762 -0.026 0.000 1.842 117 H HN 0.383 nan 8.280 nan 0.000 0.533 118 I N 0.985 121.591 120.570 0.060 0.000 2.377 118 I HA 0.331 4.501 4.170 -0.001 0.000 0.293 118 I C -0.559 175.594 176.117 0.060 0.000 0.987 118 I CA -0.650 60.664 61.300 0.024 0.000 1.185 118 I CB 1.657 39.730 38.000 0.122 0.000 1.341 118 I HN 0.471 nan 8.210 nan 0.000 0.455 119 K N 6.962 127.349 120.400 -0.021 0.000 2.579 119 K HA 0.444 4.764 4.320 -0.001 0.000 0.250 119 K C -0.573 176.031 176.600 0.006 0.000 0.952 119 K CA -0.614 55.693 56.287 0.033 0.000 0.857 119 K CB 0.863 33.382 32.500 0.031 0.000 1.123 119 K HN 0.546 nan 8.250 nan 0.000 0.433 120 R N 2.676 123.189 120.500 0.021 0.000 3.264 120 R HA -0.222 4.117 4.340 -0.001 0.000 0.251 120 R C 0.592 176.896 176.300 0.007 0.000 0.971 120 R CA 0.649 56.755 56.100 0.010 0.000 0.658 120 R CB -2.088 28.212 30.300 -0.001 0.000 1.095 120 R HN 1.206 nan 8.270 nan 0.000 0.443 121 G N -0.388 108.423 108.800 0.018 0.000 2.189 121 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.267 121 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.267 121 G C 0.108 175.022 174.900 0.024 0.000 0.975 121 G CA 1.106 46.219 45.100 0.021 0.000 0.644 121 G HN 0.423 nan 8.290 nan 0.000 0.537 122 K N -0.190 120.214 120.400 0.008 0.000 2.213 122 K HA 0.487 4.807 4.320 -0.001 0.000 0.270 122 K C -0.630 175.963 176.600 -0.011 0.000 1.002 122 K CA -0.968 55.319 56.287 0.000 0.000 0.868 122 K CB 1.432 33.910 32.500 -0.037 0.000 1.093 122 K HN 0.183 nan 8.250 nan 0.000 0.454 123 Y N 2.842 123.094 120.300 -0.080 0.000 2.359 123 Y HA 0.195 4.745 4.550 -0.001 0.000 0.334 123 Y C -0.627 175.189 175.900 -0.140 0.000 1.058 123 Y CA -0.405 57.633 58.100 -0.104 0.000 1.244 123 Y CB 0.758 39.183 38.460 -0.059 0.000 1.187 123 Y HN 0.213 nan 8.280 nan 0.000 0.510 124 V N 6.574 125.956 119.914 -0.887 0.000 2.357 124 V HA 0.256 4.375 4.120 -0.001 0.000 0.284 124 V C 0.019 175.634 176.094 -0.799 0.000 1.018 124 V CA -0.874 61.028 62.300 -0.663 0.000 0.841 124 V CB 1.080 32.548 31.823 -0.592 0.000 0.991 124 V HN 0.933 nan 8.190 nan 0.000 0.437 125 S N 3.047 118.517 115.700 -0.383 0.000 2.569 125 S HA 0.104 4.574 4.470 -0.001 0.000 0.274 125 S C 0.699 175.317 174.600 0.029 0.000 1.353 125 S CA -0.308 57.834 58.200 -0.097 0.000 1.023 125 S CB 0.409 63.650 63.200 0.067 0.000 0.876 125 S HN 0.796 nan 8.310 nan 0.000 0.540 126 S N 2.559 118.316 115.700 0.094 0.000 2.560 126 S HA 0.254 4.723 4.470 -0.001 0.000 0.284 126 S C 0.215 174.896 174.600 0.134 0.000 1.327 126 S CA -0.336 57.918 58.200 0.090 0.000 1.055 126 S CB -0.093 63.135 63.200 0.046 0.000 0.868 126 S HN 0.861 nan 8.310 nan 0.000 0.506 127 H N 0.066 119.072 119.070 -0.106 0.000 2.905 127 H HA 0.546 5.102 4.556 -0.001 0.000 0.280 127 H C -1.773 173.433 175.328 -0.203 0.000 1.445 127 H CA -1.162 54.799 56.048 -0.145 0.000 1.165 127 H CB 0.154 29.822 29.762 -0.158 0.000 1.857 127 H HN 0.440 nan 8.280 nan 0.000 0.567 128 L N 0.942 122.057 121.223 -0.180 0.000 2.334 128 L HA 0.442 4.781 4.340 -0.001 0.000 0.276 128 L C -0.273 176.506 176.870 -0.151 0.000 1.014 128 L CA -0.634 54.079 54.840 -0.213 0.000 0.815 128 L CB 1.753 43.746 42.059 -0.111 0.000 1.268 128 L HN 0.538 nan 8.230 nan 0.000 0.428 129 H N 3.558 122.486 119.070 -0.236 0.000 2.551 129 H HA 0.383 4.939 4.556 -0.001 0.000 0.321 129 H C -0.728 174.508 175.328 -0.153 0.000 1.028 129 H CA -0.829 55.104 56.048 -0.192 0.000 1.215 129 H CB 1.688 31.362 29.762 -0.146 0.000 1.414 129 H HN 0.374 nan 8.280 nan 0.000 0.480 130 L N 4.282 125.417 121.223 -0.147 0.000 2.375 130 L HA 0.125 4.464 4.340 -0.001 0.000 0.276 130 L C 0.574 177.450 176.870 0.011 0.000 1.162 130 L CA -0.213 54.372 54.840 -0.424 0.000 0.991 130 L CB -0.369 41.100 42.059 -0.983 0.000 1.315 130 L HN 0.565 nan 8.230 nan 0.000 0.431 131 N N 4.328 123.178 118.700 0.250 0.000 2.444 131 N HA 0.372 5.112 4.740 -0.001 0.000 0.271 131 N C -1.083 174.551 175.510 0.207 0.000 1.069 131 N CA -0.394 52.774 53.050 0.197 0.000 0.965 131 N CB 1.220 39.800 38.487 0.156 0.000 1.092 131 N HN 0.463 nan 8.380 nan 0.000 0.476 132 L N 2.550 123.834 121.223 0.103 0.000 2.307 132 L HA 0.365 4.705 4.340 -0.001 0.000 0.284 132 L C 0.252 177.041 176.870 -0.135 0.000 1.023 132 L CA -0.634 54.177 54.840 -0.048 0.000 0.810 132 L CB 1.902 43.976 42.059 0.026 0.000 1.231 132 L HN 0.401 nan 8.230 nan 0.000 0.423 133 T N 1.254 115.665 114.554 -0.238 0.000 2.867 133 T HA 0.552 4.902 4.350 -0.001 0.000 0.282 133 T C -0.965 173.557 174.700 -0.298 0.000 1.000 133 T CA -0.358 61.663 62.100 -0.132 0.000 1.042 133 T CB 0.988 69.924 68.868 0.113 0.000 0.973 133 T HN 0.156 nan 8.240 nan 0.000 0.465 134 Y N 1.176 121.554 120.300 0.131 0.000 2.409 134 Y HA 0.532 5.081 4.550 -0.001 0.000 0.343 134 Y C -0.179 175.776 175.900 0.092 0.000 0.973 134 Y CA -1.290 56.889 58.100 0.132 0.000 1.064 134 Y CB 1.361 39.855 38.460 0.058 0.000 1.207 134 Y HN 0.419 nan 8.280 nan 0.000 0.452 135 L N 5.399 126.677 121.223 0.092 0.000 2.369 135 L HA 0.490 4.829 4.340 -0.001 0.000 0.279 135 L C -1.052 175.757 176.870 -0.100 0.000 1.108 135 L CA 0.144 54.864 54.840 -0.200 0.000 0.852 135 L CB -0.536 41.203 42.059 -0.534 0.000 1.169 135 L HN 0.467 nan 8.230 nan 0.000 0.452 136 I N 4.577 125.068 120.570 -0.132 0.000 2.569 136 I HA 0.372 4.541 4.170 -0.001 0.000 0.290 136 I C -0.503 175.556 176.117 -0.096 0.000 1.088 136 I CA -0.645 60.613 61.300 -0.070 0.000 1.047 136 I CB 2.136 40.135 38.000 -0.003 0.000 1.237 136 I HN 0.562 nan 8.210 nan 0.000 0.421 137 E N 4.902 125.066 120.200 -0.059 0.000 2.231 137 E HA 0.593 4.943 4.350 -0.001 0.000 0.277 137 E C -1.599 175.031 176.600 0.051 0.000 0.999 137 E CA -0.403 55.982 56.400 -0.024 0.000 0.827 137 E CB 1.627 31.298 29.700 -0.048 0.000 1.101 137 E HN 0.658 nan 8.360 nan 0.000 0.393 138 C N 2.323 121.719 119.300 0.161 0.000 2.712 138 C HA 0.420 4.880 4.460 -0.001 0.000 0.308 138 C C -0.027 175.113 174.990 0.249 0.000 1.201 138 C CA -0.744 58.413 59.018 0.231 0.000 1.554 138 C CB 1.553 29.475 27.740 0.303 0.000 2.117 138 C HN 0.765 nan 8.230 nan 0.000 0.480 139 S N 0.700 116.504 115.700 0.173 0.000 2.545 139 S HA 0.140 4.609 4.470 -0.001 0.000 0.275 139 S C 0.968 175.662 174.600 0.156 0.000 1.299 139 S CA -0.144 58.106 58.200 0.085 0.000 1.048 139 S CB 0.430 63.659 63.200 0.049 0.000 0.938 139 S HN 0.768 nan 8.310 nan 0.000 0.496 140 E N 2.578 122.746 120.200 -0.053 0.000 2.418 140 E HA -0.082 4.267 4.350 -0.001 0.000 0.197 140 E C 0.417 177.050 176.600 0.056 0.000 1.026 140 E CA 0.438 56.788 56.400 -0.083 0.000 0.862 140 E CB 0.063 29.507 29.700 -0.426 0.000 0.799 140 E HN 0.670 nan 8.360 nan 0.000 0.518 141 D N 1.157 121.579 120.400 0.036 0.000 2.347 141 D HA -0.037 4.603 4.640 -0.001 0.000 0.215 141 D C 0.490 176.834 176.300 0.074 0.000 0.976 141 D CA 0.516 54.538 54.000 0.037 0.000 0.884 141 D CB 0.185 40.992 40.800 0.011 0.000 0.915 141 D HN 0.142 nan 8.370 nan 0.000 0.526 142 E N 1.024 121.296 120.200 0.120 0.000 2.415 142 E HA 0.034 4.383 4.350 -0.001 0.000 0.262 142 E C -0.036 176.627 176.600 0.105 0.000 1.038 142 E CA 0.578 57.044 56.400 0.111 0.000 0.921 142 E CB 0.723 30.505 29.700 0.136 0.000 0.950 142 E HN -0.098 nan 8.360 nan 0.000 0.438 143 T N 4.111 118.705 114.554 0.067 0.000 2.727 143 T HA 0.306 4.655 4.350 -0.001 0.000 0.298 143 T C 0.688 175.415 174.700 0.045 0.000 0.942 143 T CA -0.405 61.728 62.100 0.056 0.000 0.997 143 T CB 0.131 69.023 68.868 0.039 0.000 0.917 143 T HN 0.163 nan 8.240 nan 0.000 0.487 147 K N 1.545 121.959 120.400 0.024 0.000 2.579 147 K HA 0.466 4.785 4.320 -0.001 0.000 0.250 147 K C -0.782 175.826 176.600 0.014 0.000 0.952 147 K CA -0.444 55.855 56.287 0.019 0.000 0.857 147 K CB 1.746 34.261 32.500 0.024 0.000 1.123 147 K HN 0.744 nan 8.250 nan 0.000 0.433 152 S N -0.327 115.352 115.700 -0.035 0.000 2.751 152 S HA 0.645 5.114 4.470 -0.001 0.000 0.247 152 S C 0.140 174.768 174.600 0.046 0.000 1.103 152 S CA -0.167 58.047 58.200 0.022 0.000 1.090 152 S CB 0.625 63.857 63.200 0.054 0.000 0.928 152 S HN 0.954 nan 8.310 nan 0.000 0.502 153 G N 0.435 109.259 108.800 0.041 0.000 2.352 153 G HA2 0.389 4.349 3.960 -0.001 0.000 0.303 153 G HA3 0.389 4.349 3.960 -0.001 0.000 0.303 153 G C -1.519 173.518 174.900 0.228 0.000 1.593 153 G CA -0.588 44.572 45.100 0.099 0.000 0.963 153 G HN 0.185 nan 8.290 nan 0.000 0.685 157 I N 5.157 125.679 120.570 -0.079 0.000 2.321 157 I HA 0.317 4.486 4.170 -0.001 0.000 0.291 157 I C -1.980 174.115 176.117 -0.036 0.000 0.998 157 I CA -2.154 58.984 61.300 -0.270 0.000 1.227 157 I CB 1.278 39.019 38.000 -0.433 0.000 1.368 157 I HN -0.114 nan 8.210 nan 0.000 0.466 158 P HA 0.014 nan 4.420 nan 0.000 0.265 158 P C 0.394 177.808 177.300 0.190 0.000 1.193 158 P CA -0.044 63.053 63.100 -0.005 0.000 0.765 158 P CB 0.333 32.043 31.700 0.016 0.000 0.823 159 F N 2.284 122.310 119.950 0.126 0.000 2.091 159 F HA -0.202 4.325 4.527 0.000 0.000 0.299 159 F C 1.967 177.844 175.800 0.130 0.000 1.103 159 F CA 1.699 59.797 58.000 0.163 0.000 1.228 159 F CB -1.806 37.291 39.000 0.161 0.000 0.984 159 F HN 0.459 nan 8.300 nan 0.000 0.477 160 N N 0.058 118.941 118.700 0.305 0.000 2.571 160 N HA -0.104 4.636 4.740 -0.001 0.000 0.189 160 N C 0.530 176.139 175.510 0.166 0.000 1.154 160 N CA 0.619 53.787 53.050 0.196 0.000 0.907 160 N CB -0.281 38.294 38.487 0.146 0.000 0.977 160 N HN 0.454 nan 8.380 nan 0.000 0.449 161 E N 0.190 120.510 120.200 0.199 0.000 2.714 161 E HA 0.062 4.411 4.350 -0.001 0.000 0.219 161 E C 1.129 177.894 176.600 0.275 0.000 0.979 161 E CA -0.220 56.310 56.400 0.216 0.000 1.092 161 E CB 0.283 30.146 29.700 0.270 0.000 1.049 161 E HN 0.419 nan 8.360 nan 0.000 0.487 162 I N -0.283 120.423 120.570 0.227 0.000 2.286 162 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 162 I C 2.265 178.490 176.117 0.179 0.000 1.115 162 I CA 1.571 62.986 61.300 0.191 0.000 1.392 162 I CB -0.807 37.286 38.000 0.155 0.000 1.065 162 I HN -0.085 nan 8.210 nan 0.000 0.418 163 S N 0.613 116.399 115.700 0.142 0.000 2.500 163 S HA -0.088 4.382 4.470 -0.001 0.000 0.239 163 S C 1.731 176.377 174.600 0.077 0.000 0.989 163 S CA 0.964 59.224 58.200 0.100 0.000 0.951 163 S CB -0.666 62.577 63.200 0.071 0.000 0.759 163 S HN 0.647 nan 8.310 nan 0.000 0.523 164 K N -0.824 119.619 120.400 0.072 0.000 2.334 164 K HA 0.214 4.533 4.320 -0.001 0.000 0.195 164 K C 1.040 177.579 176.600 -0.103 0.000 1.045 164 K CA 0.430 56.693 56.287 -0.039 0.000 1.004 164 K CB -0.008 32.423 32.500 -0.115 0.000 0.837 164 K HN 0.392 nan 8.250 nan 0.000 0.510 165 Y N 0.253 120.595 120.300 0.070 0.000 2.479 165 Y HA 0.081 4.630 4.550 -0.002 0.000 0.283 165 Y C 1.180 177.233 175.900 0.256 0.000 1.109 165 Y CA -0.345 57.829 58.100 0.124 0.000 1.239 165 Y CB 0.462 38.866 38.460 -0.093 0.000 1.108 165 Y HN -0.015 nan 8.280 nan 0.000 0.548 166 C N 1.797 121.281 119.300 0.307 0.000 2.415 166 C HA 0.410 4.870 4.460 -0.001 0.000 0.369 166 C C 1.294 176.385 174.990 0.169 0.000 1.279 166 C CA 0.129 59.300 59.018 0.255 0.000 1.886 166 C CB -0.780 27.101 27.740 0.234 0.000 2.468 166 C HN 0.464 nan 8.230 nan 0.000 0.553 167 S N 3.049 118.832 115.700 0.138 0.000 2.601 167 S HA 0.268 4.738 4.470 -0.001 0.000 0.244 167 S C -0.168 174.434 174.600 0.004 0.000 1.001 167 S CA -0.284 57.958 58.200 0.069 0.000 0.984 167 S CB -0.285 62.961 63.200 0.077 0.000 0.842 167 S HN 0.890 nan 8.310 nan 0.000 0.474 168 E N 2.588 122.785 120.200 -0.004 0.000 2.028 168 E HA 0.223 4.572 4.350 -0.001 0.000 0.266 168 E C -1.959 174.609 176.600 -0.054 0.000 0.962 168 E CA -2.130 54.231 56.400 -0.065 0.000 0.784 168 E CB 0.964 30.613 29.700 -0.084 0.000 1.114 168 E HN 0.164 nan 8.360 nan 0.000 0.414 169 P HA -0.253 nan 4.420 nan 0.000 0.219 169 P C 0.597 177.859 177.300 -0.062 0.000 1.161 169 P CA 1.442 64.520 63.100 -0.037 0.000 0.909 169 P CB 0.054 31.742 31.700 -0.020 0.000 0.793 173 P HA 0.028 nan 4.420 nan 0.000 0.219 173 P C 2.007 179.151 177.300 -0.260 0.000 1.146 173 P CA 1.515 64.478 63.100 -0.228 0.000 0.808 173 P CB 0.309 31.858 31.700 -0.251 0.000 0.779 174 I N -2.364 117.956 120.570 -0.417 0.000 2.233 174 I HA -0.236 3.934 4.170 -0.001 0.000 0.243 174 I C 2.194 178.114 176.117 -0.330 0.000 1.093 174 I CA 1.402 62.454 61.300 -0.414 0.000 1.380 174 I CB -0.623 37.019 38.000 -0.597 0.000 1.067 174 I HN -0.025 nan 8.210 nan 0.000 0.413 175 Y N 1.200 121.334 120.300 -0.277 0.000 2.165 175 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 175 Y C 2.594 178.392 175.900 -0.170 0.000 1.155 175 Y CA 0.875 58.870 58.100 -0.176 0.000 1.164 175 Y CB -0.324 38.064 38.460 -0.119 0.000 0.978 175 Y HN 0.202 nan 8.280 nan 0.000 0.513 176 E N 0.569 120.770 120.200 0.002 0.000 2.153 176 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 176 E C 2.068 178.613 176.600 -0.092 0.000 0.988 176 E CA 1.127 57.505 56.400 -0.035 0.000 0.811 176 E CB -0.147 29.541 29.700 -0.020 0.000 0.746 176 E HN 0.405 nan 8.360 nan 0.000 0.466 177 K N 1.407 121.735 120.400 -0.119 0.000 2.026 177 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 177 K C 2.156 178.568 176.600 -0.313 0.000 1.048 177 K CA 0.996 57.197 56.287 -0.143 0.000 0.929 177 K CB -0.104 32.326 32.500 -0.117 0.000 0.713 177 K HN 0.073 nan 8.250 nan 0.000 0.439 178 L N 0.909 121.922 121.223 -0.351 0.000 2.012 178 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 178 L C 2.547 179.172 176.870 -0.408 0.000 1.073 178 L CA 1.350 55.865 54.840 -0.542 0.000 0.748 178 L CB -0.413 40.984 42.059 -1.102 0.000 0.891 178 L HN 0.244 nan 8.230 nan 0.000 0.431 179 I N -0.284 120.048 120.570 -0.396 0.000 2.179 179 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 179 I C 2.337 178.370 176.117 -0.140 0.000 1.088 179 I CA 1.143 62.241 61.300 -0.336 0.000 1.357 179 I CB -0.441 37.270 38.000 -0.483 0.000 1.051 179 I HN 0.344 nan 8.210 nan 0.000 0.409 180 N N 0.967 119.596 118.700 -0.118 0.000 2.104 180 N HA -0.243 4.497 4.740 -0.001 0.000 0.190 180 N C 1.826 177.307 175.510 -0.049 0.000 1.024 180 N CA 1.371 54.415 53.050 -0.010 0.000 0.853 180 N CB -0.303 38.243 38.487 0.097 0.000 1.008 180 N HN 0.386 nan 8.380 nan 0.000 0.424 181 K N 0.801 120.955 120.400 -0.410 0.000 2.026 181 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 181 K C 2.076 178.677 176.600 0.002 0.000 1.048 181 K CA 0.811 56.727 56.287 -0.618 0.000 0.929 181 K CB -0.232 31.534 32.500 -1.222 0.000 0.713 181 K HN -0.017 nan 8.250 nan 0.000 0.439 182 L N 1.998 123.366 121.223 0.242 0.000 2.079 182 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 182 L C 2.204 179.179 176.870 0.175 0.000 1.081 182 L CA 1.867 56.900 54.840 0.320 0.000 0.752 182 L CB -0.515 41.743 42.059 0.330 0.000 0.896 182 L HN 0.160 nan 8.230 nan 0.000 0.433 183 K N -0.978 119.499 120.400 0.129 0.000 2.211 183 K HA -0.144 4.175 4.320 -0.001 0.000 0.204 183 K C 1.183 177.853 176.600 0.116 0.000 1.047 183 K CA 1.534 57.892 56.287 0.118 0.000 0.935 183 K CB -0.228 32.332 32.500 0.100 0.000 0.728 183 K HN 0.591 nan 8.250 nan 0.000 0.452 184 T N -1.082 113.552 114.554 0.132 0.000 3.393 184 T HA 0.165 4.514 4.350 -0.001 0.000 0.248 184 T C -0.048 174.725 174.700 0.121 0.000 0.992 184 T CA -0.376 61.806 62.100 0.136 0.000 0.929 184 T CB -0.020 68.967 68.868 0.199 0.000 1.065 184 T HN 0.178 nan 8.240 nan 0.000 0.597 185 Q N 0.000 119.866 119.800 0.110 0.000 2.315 185 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 185 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 185 Q CB 0.000 28.812 28.738 0.123 0.000 1.108 185 Q HN 0.000 nan 8.270 nan 0.000 0.481