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 2f0m_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTLKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKVEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.689 176.600 0.148 0.000 0.988 6 K CA 0.000 56.341 56.287 0.090 0.000 0.838 6 K CB 0.000 32.542 32.500 0.071 0.000 1.064 7 L N 4.444 125.748 121.223 0.136 0.000 2.461 7 L HA 0.393 4.734 4.340 0.001 0.000 0.272 7 L C 0.371 177.367 176.870 0.211 0.000 1.197 7 L CA -0.311 54.630 54.840 0.169 0.000 0.836 7 L CB 0.171 42.317 42.059 0.145 0.000 1.105 7 L HN 0.872 nan 8.230 nan 0.000 0.477 8 H N -0.394 118.744 119.070 0.114 0.000 2.851 8 H HA 0.519 5.076 4.556 0.001 0.000 0.372 8 H C -1.346 174.037 175.328 0.091 0.000 1.158 8 H CA -1.206 54.889 56.048 0.079 0.000 1.159 8 H CB 1.227 31.033 29.762 0.074 0.000 1.757 8 H HN 0.334 nan 8.280 nan 0.000 0.546 9 K N 1.910 122.327 120.400 0.029 0.000 2.218 9 K HA 0.254 4.575 4.320 0.001 0.000 0.276 9 K C -0.693 175.948 176.600 0.069 0.000 1.022 9 K CA -0.468 55.801 56.287 -0.031 0.000 0.946 9 K CB 1.011 33.442 32.500 -0.115 0.000 1.000 9 K HN 0.682 nan 8.250 nan 0.000 0.468 10 E N 3.035 123.271 120.200 0.060 0.000 2.266 10 E HA 0.310 4.660 4.350 0.001 0.000 0.268 10 E C -2.555 174.122 176.600 0.129 0.000 0.879 10 E CA -2.322 54.177 56.400 0.165 0.000 0.762 10 E CB 1.796 31.687 29.700 0.319 0.000 1.199 10 E HN 0.317 nan 8.360 nan 0.000 0.422 11 P HA 0.311 nan 4.420 nan 0.000 0.274 11 P C -1.187 176.189 177.300 0.127 0.000 1.246 11 P CA -0.261 62.892 63.100 0.088 0.000 0.795 11 P CB 1.015 32.757 31.700 0.068 0.000 1.006 12 A N 0.593 123.455 122.820 0.070 0.000 2.610 12 A HA 0.695 5.016 4.320 0.001 0.000 0.291 12 A C -1.117 176.487 177.584 0.034 0.000 1.086 12 A CA -0.428 51.652 52.037 0.072 0.000 0.677 12 A CB 0.978 19.961 19.000 -0.029 0.000 1.278 12 A HN 0.402 nan 8.150 nan 0.000 0.414 13 T N 1.497 116.078 114.554 0.045 0.000 2.812 13 T HA 0.487 4.837 4.350 0.001 0.000 0.282 13 T C -0.438 174.278 174.700 0.026 0.000 0.990 13 T CA -0.328 61.790 62.100 0.031 0.000 0.960 13 T CB 1.071 69.962 68.868 0.038 0.000 0.948 13 T HN 0.898 nan 8.240 nan 0.000 0.438 14 L N 4.425 125.654 121.223 0.010 0.000 2.455 14 L HA 0.332 4.673 4.340 0.001 0.000 0.272 14 L C 0.458 177.344 176.870 0.026 0.000 1.174 14 L CA 0.599 55.445 54.840 0.011 0.000 0.869 14 L CB -0.098 41.961 42.059 -0.001 0.000 1.130 14 L HN 0.749 nan 8.230 nan 0.000 0.474 15 I N 2.868 123.461 120.570 0.039 0.000 2.681 15 I HA 0.187 4.358 4.170 0.001 0.000 0.247 15 I C 0.566 176.702 176.117 0.032 0.000 1.091 15 I CA 0.228 61.552 61.300 0.041 0.000 1.442 15 I CB 0.038 38.072 38.000 0.056 0.000 1.219 15 I HN 0.562 nan 8.210 nan 0.000 0.451 16 K N 1.012 121.434 120.400 0.036 0.000 2.543 16 K HA 0.565 4.886 4.320 0.001 0.000 0.255 16 K C -1.635 174.983 176.600 0.030 0.000 0.934 16 K CA -0.634 55.670 56.287 0.029 0.000 0.810 16 K CB 2.119 34.636 32.500 0.029 0.000 1.315 16 K HN 0.042 nan 8.250 nan 0.000 0.433 17 A N 4.746 127.579 122.820 0.022 0.000 2.362 17 A HA 0.370 4.691 4.320 0.001 0.000 0.276 17 A C 0.654 178.253 177.584 0.026 0.000 1.153 17 A CA -0.282 51.770 52.037 0.024 0.000 0.813 17 A CB -0.011 18.999 19.000 0.017 0.000 1.081 17 A HN 0.801 nan 8.150 nan 0.000 0.507 18 I N 0.399 120.986 120.570 0.029 0.000 3.039 18 I HA 0.144 4.315 4.170 0.001 0.000 0.270 18 I C 0.423 176.553 176.117 0.023 0.000 1.150 18 I CA 0.591 61.906 61.300 0.024 0.000 1.448 18 I CB 0.351 38.365 38.000 0.023 0.000 1.197 18 I HN 0.622 nan 8.210 nan 0.000 0.450 19 D N -1.571 118.846 120.400 0.027 0.000 2.759 19 D HA 0.285 4.926 4.640 0.001 0.000 0.321 19 D C 0.679 177.001 176.300 0.038 0.000 1.267 19 D CA 0.111 54.128 54.000 0.029 0.000 0.933 19 D CB 1.045 41.859 40.800 0.023 0.000 1.431 19 D HN -0.037 nan 8.370 nan 0.000 0.504 20 G N -0.259 108.565 108.800 0.040 0.000 2.450 20 G HA2 -0.188 3.772 3.960 0.001 0.000 0.220 20 G HA3 -0.188 3.772 3.960 0.001 0.000 0.220 20 G C 0.685 175.611 174.900 0.043 0.000 1.130 20 G CA 1.655 46.784 45.100 0.047 0.000 0.760 20 G HN 0.556 nan 8.290 nan 0.000 0.557 21 D N -1.530 118.891 120.400 0.034 0.000 2.503 21 D HA 0.147 4.787 4.640 0.001 0.000 0.218 21 D C 0.135 176.457 176.300 0.036 0.000 1.183 21 D CA -0.088 53.931 54.000 0.033 0.000 0.827 21 D CB 0.035 40.852 40.800 0.028 0.000 1.034 21 D HN 0.034 nan 8.370 nan 0.000 0.510 22 T N 0.564 115.141 114.554 0.038 0.000 2.921 22 T HA 0.624 4.974 4.350 0.001 0.000 0.297 22 T C -0.607 174.126 174.700 0.054 0.000 1.013 22 T CA -0.542 61.585 62.100 0.046 0.000 0.990 22 T CB 1.856 70.738 68.868 0.024 0.000 1.023 22 T HN 0.001 nan 8.240 nan 0.000 0.447 23 L N 2.107 123.380 121.223 0.083 0.000 2.388 23 L HA 0.592 4.933 4.340 0.001 0.000 0.264 23 L C -0.194 176.753 176.870 0.128 0.000 0.998 23 L CA -1.058 53.831 54.840 0.081 0.000 0.817 23 L CB 2.138 44.227 42.059 0.051 0.000 1.338 23 L HN 0.264 nan 8.230 nan 0.000 0.414 24 K N 3.324 123.785 120.400 0.101 0.000 2.234 24 K HA 0.671 4.991 4.320 0.001 0.000 0.277 24 K C -1.221 175.455 176.600 0.127 0.000 1.038 24 K CA -0.389 55.976 56.287 0.129 0.000 0.888 24 K CB 1.431 33.984 32.500 0.089 0.000 1.091 24 K HN 0.446 nan 8.250 nan 0.000 0.467 25 L N 2.586 123.925 121.223 0.194 0.000 2.354 25 L HA 0.492 4.833 4.340 0.001 0.000 0.264 25 L C -0.383 176.614 176.870 0.212 0.000 1.008 25 L CA -1.287 53.642 54.840 0.149 0.000 0.819 25 L CB 1.757 43.833 42.059 0.029 0.000 1.339 25 L HN 0.411 nan 8.230 nan 0.000 0.420 26 M N 2.818 122.514 119.600 0.159 0.000 2.108 26 M HA 0.267 4.748 4.480 0.001 0.000 0.347 26 M C -1.397 175.047 176.300 0.240 0.000 1.326 26 M CA -0.070 55.331 55.300 0.169 0.000 1.126 26 M CB 0.047 32.707 32.600 0.100 0.000 1.606 26 M HN 0.349 nan 8.290 nan 0.000 0.462 27 Y N 5.001 125.396 120.300 0.159 0.000 2.326 27 Y HA 0.396 4.948 4.550 0.002 0.000 0.329 27 Y C -0.280 175.713 175.900 0.155 0.000 0.973 27 Y CA -1.024 57.186 58.100 0.183 0.000 1.162 27 Y CB 0.884 39.556 38.460 0.353 0.000 1.147 27 Y HN 0.787 nan 8.280 nan 0.000 0.456 28 K N 5.024 125.199 120.400 -0.375 0.000 3.278 28 K HA -0.236 4.085 4.320 0.001 0.000 0.270 28 K C 0.931 177.453 176.600 -0.130 0.000 0.955 28 K CA 0.977 57.063 56.287 -0.334 0.000 0.723 28 K CB -1.687 30.477 32.500 -0.559 0.000 1.382 28 K HN 1.386 nan 8.250 nan 0.000 0.461 29 G N -0.513 108.261 108.800 -0.042 0.000 2.189 29 G HA2 -0.334 3.627 3.960 0.001 0.000 0.267 29 G HA3 -0.334 3.627 3.960 0.001 0.000 0.267 29 G C -0.090 174.828 174.900 0.030 0.000 0.975 29 G CA 0.584 45.684 45.100 -0.000 0.000 0.644 29 G HN 0.379 nan 8.290 nan 0.000 0.537 30 Q N 0.640 120.475 119.800 0.059 0.000 2.316 30 Q HA 0.414 4.755 4.340 0.001 0.000 0.264 30 Q C -2.504 173.581 176.000 0.141 0.000 0.987 30 Q CA -1.867 53.990 55.803 0.091 0.000 0.852 30 Q CB 2.619 31.418 28.738 0.102 0.000 1.287 30 Q HN 0.272 nan 8.270 nan 0.000 0.448 31 P HA 0.191 nan 4.420 nan 0.000 0.276 31 P C -0.710 176.670 177.300 0.135 0.000 1.235 31 P CA -0.027 63.148 63.100 0.125 0.000 0.772 31 P CB 0.776 32.526 31.700 0.084 0.000 0.871 32 M N 1.985 121.692 119.600 0.178 0.000 2.520 32 M HA 0.357 4.837 4.480 0.001 0.000 0.280 32 M C -1.363 175.016 176.300 0.131 0.000 1.232 32 M CA -0.356 55.017 55.300 0.122 0.000 0.892 32 M CB 2.419 35.090 32.600 0.120 0.000 1.728 32 M HN 0.043 nan 8.290 nan 0.000 0.475 33 T N 3.186 117.750 114.554 0.017 0.000 2.806 33 T HA 0.583 4.934 4.350 0.001 0.000 0.290 33 T C -1.214 173.445 174.700 -0.069 0.000 0.966 33 T CA 0.053 62.178 62.100 0.042 0.000 1.060 33 T CB 0.227 69.104 68.868 0.015 0.000 0.927 33 T HN 0.366 nan 8.240 nan 0.000 0.485 34 F N 1.912 121.861 119.950 -0.002 0.000 2.508 34 F HA 0.645 5.172 4.527 0.001 0.000 0.325 34 F C 0.370 176.153 175.800 -0.028 0.000 1.090 34 F CA -1.195 56.787 58.000 -0.029 0.000 0.945 34 F CB 1.770 40.725 39.000 -0.076 0.000 1.156 34 F HN 0.289 nan 8.300 nan 0.000 0.463 35 R N 3.222 123.794 120.500 0.121 0.000 2.387 35 R HA 0.540 4.880 4.340 0.001 0.000 0.314 35 R C -1.596 174.738 176.300 0.056 0.000 0.958 35 R CA -0.451 55.690 56.100 0.068 0.000 0.846 35 R CB 0.695 31.017 30.300 0.037 0.000 1.147 35 R HN 0.735 nan 8.270 nan 0.000 0.447 36 L N 5.666 126.912 121.223 0.038 0.000 2.477 36 L HA 0.135 4.476 4.340 0.001 0.000 0.272 36 L C 0.331 177.192 176.870 -0.015 0.000 1.157 36 L CA -0.101 54.742 54.840 0.006 0.000 0.889 36 L CB 0.270 42.339 42.059 0.016 0.000 1.158 36 L HN 0.557 nan 8.230 nan 0.000 0.473 37 L N 5.777 126.938 121.223 -0.102 0.000 2.525 37 L HA -0.061 4.280 4.340 0.001 0.000 0.278 37 L C 1.089 177.963 176.870 0.008 0.000 1.218 37 L CA 0.237 54.991 54.840 -0.142 0.000 0.878 37 L CB 0.335 42.065 42.059 -0.548 0.000 1.127 37 L HN 0.708 nan 8.230 nan 0.000 0.492 38 L N 2.055 123.312 121.223 0.057 0.000 4.937 38 L HA -0.187 4.154 4.340 0.001 0.000 0.422 38 L C -0.202 176.718 176.870 0.083 0.000 1.059 38 L CA 0.398 55.296 54.840 0.096 0.000 1.111 38 L CB -1.778 40.384 42.059 0.172 0.000 2.033 38 L HN 0.570 nan 8.230 nan 0.000 0.708 39 V N -3.896 116.059 119.914 0.069 0.000 2.735 39 V HA 0.803 4.924 4.120 0.001 0.000 0.310 39 V C -0.478 175.644 176.094 0.047 0.000 1.061 39 V CA -0.698 61.634 62.300 0.053 0.000 0.913 39 V CB 2.693 34.538 31.823 0.036 0.000 1.005 39 V HN 0.078 nan 8.190 nan 0.000 0.428 40 D N 3.207 123.630 120.400 0.038 0.000 2.425 40 D HA 0.535 5.176 4.640 0.001 0.000 0.240 40 D C 0.170 176.468 176.300 -0.003 0.000 1.080 40 D CA 0.089 54.107 54.000 0.030 0.000 0.836 40 D CB 2.084 42.910 40.800 0.042 0.000 1.125 40 D HN 1.014 nan 8.370 nan 0.000 0.525 41 T N -0.740 113.812 114.554 -0.003 0.000 2.943 41 T HA 0.668 5.019 4.350 0.001 0.000 0.284 41 T C -2.597 172.093 174.700 -0.017 0.000 1.015 41 T CA -2.082 60.002 62.100 -0.026 0.000 1.042 41 T CB 1.646 70.505 68.868 -0.015 0.000 1.055 41 T HN -0.068 nan 8.240 nan 0.000 0.500 42 P HA 0.343 nan 4.420 nan 0.000 0.271 42 P C -0.494 176.806 177.300 -0.001 0.000 1.218 42 P CA -0.340 62.744 63.100 -0.027 0.000 0.780 42 P CB 0.416 32.109 31.700 -0.012 0.000 0.901 43 E N -0.373 119.826 120.200 -0.001 0.000 2.202 43 E HA 0.263 4.614 4.350 0.001 0.000 0.272 43 E C 0.712 177.332 176.600 0.033 0.000 0.951 43 E CA -0.391 56.036 56.400 0.046 0.000 0.813 43 E CB 1.291 31.082 29.700 0.152 0.000 1.151 43 E HN 0.479 nan 8.360 nan 0.000 0.398 44 T N -0.941 113.637 114.554 0.040 0.000 3.004 44 T HA 0.053 4.403 4.350 0.001 0.000 0.243 44 T C 0.630 175.357 174.700 0.045 0.000 1.020 44 T CA 0.033 62.153 62.100 0.032 0.000 1.145 44 T CB 0.172 69.052 68.868 0.021 0.000 0.876 44 T HN 0.212 nan 8.240 nan 0.000 0.449 45 K N 2.454 122.880 120.400 0.042 0.000 2.535 45 K HA 0.196 4.516 4.320 0.001 0.000 0.242 45 K C -0.501 176.120 176.600 0.035 0.000 1.210 45 K CA -0.361 55.941 56.287 0.025 0.000 1.178 45 K CB -0.030 32.467 32.500 -0.004 0.000 1.778 45 K HN 0.527 nan 8.250 nan 0.000 0.372 46 H N 1.913 120.968 119.070 -0.025 0.000 2.489 46 H HA 0.127 4.684 4.556 0.001 0.000 0.322 46 H C -1.831 173.481 175.328 -0.025 0.000 1.091 46 H CA -1.810 54.222 56.048 -0.027 0.000 1.291 46 H CB 1.881 31.630 29.762 -0.022 0.000 1.436 46 H HN 0.023 nan 8.280 nan 0.000 0.480 47 P HA -0.237 nan 4.420 nan 0.000 0.216 47 P C 1.111 178.358 177.300 -0.089 0.000 1.167 47 P CA 2.017 64.946 63.100 -0.284 0.000 0.914 47 P CB 0.425 31.892 31.700 -0.388 0.000 0.793 48 K N -2.054 118.370 120.400 0.040 0.000 2.350 48 K HA 0.147 4.468 4.320 0.001 0.000 0.196 48 K C 1.728 178.444 176.600 0.193 0.000 1.084 48 K CA 0.754 57.123 56.287 0.138 0.000 0.967 48 K CB -0.164 32.408 32.500 0.119 0.000 0.950 48 K HN -0.082 nan 8.250 nan 0.000 0.512 49 K N 1.075 121.666 120.400 0.318 0.000 2.367 49 K HA 0.166 4.486 4.320 0.001 0.000 0.194 49 K C 0.814 177.441 176.600 0.045 0.000 1.027 49 K CA 0.718 57.046 56.287 0.069 0.000 1.075 49 K CB 0.230 32.675 32.500 -0.091 0.000 0.845 49 K HN 0.433 nan 8.250 nan 0.000 0.529 50 G N -0.108 108.759 108.800 0.111 0.000 2.728 50 G HA2 -0.280 3.681 3.960 0.001 0.000 0.269 50 G HA3 -0.280 3.681 3.960 0.001 0.000 0.269 50 G C -0.864 174.058 174.900 0.037 0.000 1.334 50 G CA -0.108 45.029 45.100 0.062 0.000 0.974 50 G HN 0.132 nan 8.290 nan 0.000 0.550 51 V N 2.833 122.744 119.914 -0.004 0.000 2.334 51 V HA 0.484 4.605 4.120 0.001 0.000 0.267 51 V C 0.413 176.471 176.094 -0.060 0.000 1.040 51 V CA -0.228 62.058 62.300 -0.022 0.000 0.866 51 V CB 0.710 32.519 31.823 -0.024 0.000 1.019 51 V HN 0.616 nan 8.190 nan 0.000 0.468 52 E N 3.095 123.246 120.200 -0.081 0.000 2.349 52 E HA 0.318 4.669 4.350 0.001 0.000 0.262 52 E C -0.166 176.378 176.600 -0.093 0.000 1.088 52 E CA -0.874 55.461 56.400 -0.109 0.000 0.899 52 E CB 1.328 30.938 29.700 -0.150 0.000 1.044 52 E HN 0.520 nan 8.360 nan 0.000 0.420 53 K N 1.236 121.564 120.400 -0.120 0.000 2.484 53 K HA -0.122 4.198 4.320 0.001 0.000 0.280 53 K C -0.797 175.735 176.600 -0.114 0.000 1.013 53 K CA 0.383 56.547 56.287 -0.204 0.000 1.029 53 K CB 0.058 32.401 32.500 -0.262 0.000 0.902 53 K HN 0.579 nan 8.250 nan 0.000 0.481 54 Y N 0.290 120.541 120.300 -0.081 0.000 4.894 54 Y HA -0.286 4.264 4.550 0.001 0.000 0.270 54 Y C 1.401 177.258 175.900 -0.072 0.000 0.930 54 Y CA 1.149 59.197 58.100 -0.086 0.000 1.814 54 Y CB -2.076 36.307 38.460 -0.127 0.000 1.235 54 Y HN 0.912 nan 8.280 nan 0.000 0.480 55 G N 0.164 108.990 108.800 0.043 0.000 2.514 55 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 55 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 55 G C -0.447 174.471 174.900 0.031 0.000 1.198 55 G CA 1.747 46.860 45.100 0.021 0.000 0.780 55 G HN 0.402 nan 8.290 nan 0.000 0.565 56 P HA -0.027 nan 4.420 nan 0.000 0.215 56 P C 1.525 178.856 177.300 0.052 0.000 1.153 56 P CA 1.447 64.561 63.100 0.024 0.000 0.853 56 P CB 0.031 31.733 31.700 0.003 0.000 0.788 57 E N -0.479 119.766 120.200 0.075 0.000 2.072 57 E HA -0.115 4.236 4.350 0.001 0.000 0.191 57 E C 2.150 178.817 176.600 0.112 0.000 0.985 57 E CA 1.429 57.895 56.400 0.110 0.000 0.801 57 E CB -1.067 28.733 29.700 0.167 0.000 0.750 57 E HN 0.105 nan 8.360 nan 0.000 0.452 58 A N 0.253 123.117 122.820 0.075 0.000 1.902 58 A HA -0.225 4.095 4.320 0.001 0.000 0.217 58 A C 2.328 179.974 177.584 0.104 0.000 1.181 58 A CA 1.918 53.982 52.037 0.045 0.000 0.623 58 A CB -0.834 18.166 19.000 -0.000 0.000 0.818 58 A HN 0.241 nan 8.150 nan 0.000 0.443 59 S N -0.715 115.033 115.700 0.080 0.000 2.383 59 S HA 0.001 4.472 4.470 0.001 0.000 0.227 59 S C 2.143 176.796 174.600 0.088 0.000 1.026 59 S CA 1.382 59.627 58.200 0.074 0.000 0.981 59 S CB -0.402 62.827 63.200 0.048 0.000 0.818 59 S HN 0.785 nan 8.310 nan 0.000 0.472 60 A N 0.040 122.919 122.820 0.097 0.000 1.969 60 A HA 0.047 4.368 4.320 0.001 0.000 0.218 60 A C 1.880 179.528 177.584 0.107 0.000 1.169 60 A CA 1.164 53.251 52.037 0.084 0.000 0.635 60 A CB -0.805 18.240 19.000 0.075 0.000 0.810 60 A HN 0.636 nan 8.150 nan 0.000 0.445 61 F N 1.153 121.105 119.950 0.003 0.000 2.084 61 F HA -0.123 4.405 4.527 0.002 0.000 0.296 61 F C 2.525 178.321 175.800 -0.008 0.000 1.111 61 F CA 2.287 60.285 58.000 -0.003 0.000 1.224 61 F CB -0.596 38.400 39.000 -0.007 0.000 0.991 61 F HN 0.193 nan 8.300 nan 0.000 0.471 62 T N 0.600 115.301 114.554 0.245 0.000 2.720 62 T HA -0.259 4.091 4.350 0.001 0.000 0.268 62 T C 2.000 176.707 174.700 0.011 0.000 1.037 62 T CA 1.801 63.972 62.100 0.118 0.000 1.144 62 T CB -0.370 68.567 68.868 0.114 0.000 0.864 62 T HN 0.233 nan 8.240 nan 0.000 0.444 63 K N 1.093 121.504 120.400 0.018 0.000 2.032 63 K HA -0.178 4.143 4.320 0.001 0.000 0.209 63 K C 2.185 178.758 176.600 -0.045 0.000 1.048 63 K CA 1.498 57.781 56.287 -0.007 0.000 0.927 63 K CB -0.042 32.462 32.500 0.007 0.000 0.712 63 K HN 0.252 nan 8.250 nan 0.000 0.441 64 K N 0.290 120.642 120.400 -0.080 0.000 2.057 64 K HA -0.135 4.185 4.320 0.001 0.000 0.206 64 K C 2.223 178.731 176.600 -0.152 0.000 1.050 64 K CA 1.761 57.978 56.287 -0.115 0.000 0.935 64 K CB -0.193 32.218 32.500 -0.148 0.000 0.715 64 K HN 0.197 nan 8.250 nan 0.000 0.439 65 M N 1.202 120.665 119.600 -0.229 0.000 2.065 65 M HA -0.193 4.288 4.480 0.001 0.000 0.259 65 M C 2.089 178.322 176.300 -0.112 0.000 1.069 65 M CA 1.771 56.940 55.300 -0.220 0.000 1.110 65 M CB -0.037 32.404 32.600 -0.265 0.000 1.328 65 M HN 0.109 nan 8.290 nan 0.000 0.405 66 V N -2.583 117.283 119.914 -0.079 0.000 2.591 66 V HA -0.105 4.016 4.120 0.001 0.000 0.249 66 V C 1.668 177.738 176.094 -0.039 0.000 1.053 66 V CA 1.720 63.991 62.300 -0.048 0.000 1.068 66 V CB -1.246 30.556 31.823 -0.035 0.000 0.689 66 V HN 0.513 nan 8.190 nan 0.000 0.462 67 E N 1.148 121.323 120.200 -0.042 0.000 2.150 67 E HA -0.108 4.243 4.350 0.001 0.000 0.193 67 E C 1.515 178.096 176.600 -0.032 0.000 0.985 67 E CA 1.192 57.574 56.400 -0.030 0.000 0.814 67 E CB -0.211 29.473 29.700 -0.027 0.000 0.752 67 E HN 0.626 nan 8.360 nan 0.000 0.466 68 N N 0.499 119.172 118.700 -0.045 0.000 2.398 68 N HA 0.064 4.805 4.740 0.001 0.000 0.188 68 N C -0.124 175.365 175.510 -0.034 0.000 1.122 68 N CA 0.086 53.111 53.050 -0.041 0.000 0.866 68 N CB 0.495 38.949 38.487 -0.056 0.000 0.970 68 N HN 0.001 nan 8.380 nan 0.000 0.462 69 A N 0.892 123.694 122.820 -0.031 0.000 2.354 69 A HA 0.206 4.526 4.320 0.001 0.000 0.269 69 A C 1.172 178.750 177.584 -0.011 0.000 1.109 69 A CA -0.337 51.687 52.037 -0.021 0.000 0.800 69 A CB 0.870 19.859 19.000 -0.018 0.000 1.045 69 A HN 0.072 nan 8.150 nan 0.000 0.489 70 K N 0.832 121.228 120.400 -0.007 0.000 2.103 70 K HA -0.004 4.316 4.320 0.001 0.000 0.204 70 K C -0.069 176.532 176.600 0.001 0.000 1.052 70 K CA 1.044 57.329 56.287 -0.003 0.000 0.945 70 K CB -0.016 32.483 32.500 -0.001 0.000 0.722 70 K HN 0.578 nan 8.250 nan 0.000 0.443 71 K N 1.348 121.750 120.400 0.004 0.000 2.443 71 K HA 0.362 4.683 4.320 0.001 0.000 0.252 71 K C -1.298 175.310 176.600 0.013 0.000 0.933 71 K CA -0.512 55.781 56.287 0.009 0.000 0.792 71 K CB 2.975 35.481 32.500 0.010 0.000 1.185 71 K HN -0.236 nan 8.250 nan 0.000 0.425 72 V N 2.787 122.706 119.914 0.009 0.000 2.417 72 V HA 0.339 4.460 4.120 0.001 0.000 0.291 72 V C -0.454 175.643 176.094 0.004 0.000 1.024 72 V CA -0.677 61.625 62.300 0.003 0.000 0.861 72 V CB 1.630 33.439 31.823 -0.024 0.000 0.985 72 V HN 0.748 nan 8.190 nan 0.000 0.436 73 E N 2.268 122.484 120.200 0.027 0.000 2.288 73 E HA 0.689 5.040 4.350 0.001 0.000 0.268 73 E C -1.201 175.393 176.600 -0.011 0.000 0.885 73 E CA -0.806 55.604 56.400 0.017 0.000 0.767 73 E CB 2.872 32.585 29.700 0.021 0.000 1.220 73 E HN 0.595 nan 8.360 nan 0.000 0.427 74 V N -0.889 118.950 119.914 -0.123 0.000 2.581 74 V HA 0.581 4.701 4.120 0.001 0.000 0.303 74 V C -0.458 175.513 176.094 -0.204 0.000 1.041 74 V CA -0.636 61.485 62.300 -0.299 0.000 0.907 74 V CB 1.654 33.033 31.823 -0.740 0.000 0.994 74 V HN 0.782 nan 8.190 nan 0.000 0.442 75 E N 3.368 123.501 120.200 -0.113 0.000 2.235 75 E HA 0.472 4.823 4.350 0.001 0.000 0.252 75 E C -1.466 175.106 176.600 -0.047 0.000 0.886 75 E CA -0.701 55.717 56.400 0.030 0.000 0.767 75 E CB 1.097 31.039 29.700 0.403 0.000 1.205 75 E HN 0.682 nan 8.360 nan 0.000 0.421 76 F N 2.457 122.435 119.950 0.046 0.000 2.471 76 F HA 0.109 4.637 4.527 0.001 0.000 0.353 76 F C 1.328 177.177 175.800 0.082 0.000 1.113 76 F CA 0.119 58.136 58.000 0.028 0.000 1.262 76 F CB 0.492 39.492 39.000 -0.000 0.000 1.146 76 F HN 0.484 nan 8.300 nan 0.000 0.578 77 D N 1.335 121.879 120.400 0.240 0.000 2.469 77 D HA 0.110 4.751 4.640 0.001 0.000 0.278 77 D C 0.703 177.097 176.300 0.158 0.000 1.231 77 D CA -0.203 53.921 54.000 0.207 0.000 1.075 77 D CB 0.803 41.692 40.800 0.148 0.000 1.121 77 D HN 0.604 nan 8.370 nan 0.000 0.571 78 K N -0.564 119.902 120.400 0.111 0.000 2.387 78 K HA 0.314 4.635 4.320 0.001 0.000 0.198 78 K C 0.877 177.513 176.600 0.060 0.000 1.022 78 K CA -0.573 55.764 56.287 0.083 0.000 1.128 78 K CB 0.693 33.233 32.500 0.067 0.000 0.853 78 K HN 0.205 nan 8.250 nan 0.000 0.523 79 G N 1.134 109.970 108.800 0.061 0.000 2.945 79 G HA2 0.117 4.078 3.960 0.001 0.000 0.156 79 G HA3 0.117 4.078 3.960 0.001 0.000 0.156 79 G C -0.884 174.031 174.900 0.025 0.000 1.375 79 G CA -0.691 44.434 45.100 0.042 0.000 1.039 79 G HN 0.210 nan 8.290 nan 0.000 0.586 80 Q N -0.450 119.358 119.800 0.014 0.000 2.361 80 Q HA 0.219 4.560 4.340 0.001 0.000 0.276 80 Q C 1.030 177.034 176.000 0.007 0.000 1.022 80 Q CA 0.458 56.257 55.803 -0.007 0.000 0.898 80 Q CB 1.139 29.866 28.738 -0.019 0.000 1.246 80 Q HN 0.410 nan 8.270 nan 0.000 0.410 81 R N 0.221 120.702 120.500 -0.031 0.000 2.308 81 R HA 0.067 4.408 4.340 0.001 0.000 0.202 81 R C 0.308 176.622 176.300 0.024 0.000 0.898 81 R CA 0.546 56.647 56.100 0.001 0.000 1.046 81 R CB 0.698 30.819 30.300 -0.297 0.000 1.026 81 R HN 0.708 nan 8.270 nan 0.000 0.512 82 T N -1.058 113.479 114.554 -0.029 0.000 2.906 82 T HA 0.305 4.656 4.350 0.001 0.000 0.295 82 T C -0.682 173.997 174.700 -0.035 0.000 1.061 82 T CA -1.123 60.953 62.100 -0.040 0.000 1.000 82 T CB 2.331 71.160 68.868 -0.066 0.000 1.103 82 T HN 0.001 nan 8.240 nan 0.000 0.486 83 D N 0.735 121.122 120.400 -0.022 0.000 2.511 83 D HA 0.254 4.894 4.640 0.001 0.000 0.276 83 D C 1.221 177.484 176.300 -0.062 0.000 1.220 83 D CA -0.885 53.104 54.000 -0.019 0.000 1.077 83 D CB 0.628 41.456 40.800 0.047 0.000 1.126 83 D HN 0.752 nan 8.370 nan 0.000 0.583 84 K N -1.381 118.932 120.400 -0.145 0.000 2.442 84 K HA -0.106 4.214 4.320 0.001 0.000 0.198 84 K C 0.867 177.227 176.600 -0.400 0.000 1.042 84 K CA 1.064 57.169 56.287 -0.304 0.000 0.958 84 K CB -0.526 31.709 32.500 -0.442 0.000 0.766 84 K HN 0.336 nan 8.250 nan 0.000 0.474 85 Y N 0.605 120.878 120.300 -0.044 0.000 2.457 85 Y HA 0.266 4.817 4.550 0.001 0.000 0.263 85 Y C 1.356 177.228 175.900 -0.046 0.000 1.164 85 Y CA 0.042 58.118 58.100 -0.040 0.000 1.274 85 Y CB 0.773 39.211 38.460 -0.036 0.000 1.097 85 Y HN 0.317 nan 8.280 nan 0.000 0.523 86 G N 0.842 109.663 108.800 0.036 0.000 2.143 86 G HA2 -0.284 3.677 3.960 0.001 0.000 0.249 86 G HA3 -0.284 3.677 3.960 0.001 0.000 0.249 86 G C 0.205 175.085 174.900 -0.033 0.000 0.981 86 G CA -0.361 44.736 45.100 -0.006 0.000 0.665 86 G HN 0.336 nan 8.290 nan 0.000 0.528 87 R N 0.229 120.720 120.500 -0.016 0.000 2.459 87 R HA 0.533 4.874 4.340 0.001 0.000 0.281 87 R C 1.018 177.206 176.300 -0.187 0.000 1.050 87 R CA -0.119 55.919 56.100 -0.103 0.000 1.055 87 R CB 0.890 31.170 30.300 -0.034 0.000 1.045 87 R HN 0.280 nan 8.270 nan 0.000 0.495 88 G N 2.189 110.707 108.800 -0.470 0.000 2.441 88 G HA2 0.230 4.191 3.960 0.001 0.000 0.243 88 G HA3 0.230 4.191 3.960 0.001 0.000 0.243 88 G C -0.275 174.537 174.900 -0.147 0.000 1.281 88 G CA -0.539 44.226 45.100 -0.559 0.000 0.854 88 G HN 0.351 nan 8.290 nan 0.000 0.560 89 L N 2.069 123.330 121.223 0.062 0.000 2.295 89 L HA 0.647 4.988 4.340 0.001 0.000 0.281 89 L C 0.408 177.278 176.870 0.001 0.000 1.018 89 L CA -0.351 54.517 54.840 0.046 0.000 0.841 89 L CB 0.997 43.078 42.059 0.037 0.000 1.218 89 L HN 0.725 nan 8.230 nan 0.000 0.424 90 A N 2.575 125.336 122.820 -0.098 0.000 2.581 90 A HA 0.732 5.053 4.320 0.001 0.000 0.290 90 A C -1.949 175.425 177.584 -0.351 0.000 1.119 90 A CA -0.531 51.329 52.037 -0.296 0.000 0.670 90 A CB 1.026 19.790 19.000 -0.394 0.000 1.280 90 A HN 0.391 nan 8.150 nan 0.000 0.425 91 Y N 0.613 120.881 120.300 -0.053 0.000 2.313 91 Y HA 0.554 5.105 4.550 0.001 0.000 0.332 91 Y C 0.315 176.103 175.900 -0.187 0.000 1.071 91 Y CA -0.667 57.385 58.100 -0.079 0.000 1.169 91 Y CB 0.892 39.394 38.460 0.069 0.000 1.192 91 Y HN 0.317 nan 8.280 nan 0.000 0.487 92 I N 4.340 124.816 120.570 -0.155 0.000 2.377 92 I HA 0.244 4.415 4.170 0.001 0.000 0.293 92 I C -0.888 175.063 176.117 -0.276 0.000 0.987 92 I CA -1.507 59.689 61.300 -0.174 0.000 1.185 92 I CB 0.979 38.884 38.000 -0.158 0.000 1.341 92 I HN 0.531 nan 8.210 nan 0.000 0.455 93 Y N 3.642 123.911 120.300 -0.051 0.000 2.364 93 Y HA 0.621 5.172 4.550 0.001 0.000 0.340 93 Y C 0.390 176.266 175.900 -0.039 0.000 0.975 93 Y CA -0.893 57.189 58.100 -0.030 0.000 1.089 93 Y CB 2.008 40.452 38.460 -0.026 0.000 1.192 93 Y HN 0.619 nan 8.280 nan 0.000 0.454 94 A N 2.705 125.577 122.820 0.087 0.000 2.277 94 A HA 0.509 4.830 4.320 0.001 0.000 0.318 94 A C -0.379 177.235 177.584 0.050 0.000 1.339 94 A CA -0.656 51.404 52.037 0.038 0.000 0.875 94 A CB -0.065 18.929 19.000 -0.010 0.000 1.158 94 A HN 0.896 nan 8.150 nan 0.000 0.514 95 D N 2.010 122.436 120.400 0.045 0.000 2.708 95 D HA -0.208 4.433 4.640 0.001 0.000 0.236 95 D C 1.193 177.525 176.300 0.053 0.000 1.146 95 D CA 2.554 56.574 54.000 0.034 0.000 0.662 95 D CB -1.235 39.574 40.800 0.014 0.000 1.059 95 D HN 1.855 nan 8.370 nan 0.000 0.428 96 G N -0.772 108.082 108.800 0.090 0.000 2.176 96 G HA2 -0.353 3.607 3.960 0.001 0.000 0.253 96 G HA3 -0.353 3.607 3.960 0.001 0.000 0.253 96 G C 0.274 175.301 174.900 0.211 0.000 0.979 96 G CA 0.610 45.767 45.100 0.095 0.000 0.641 96 G HN 0.468 nan 8.290 nan 0.000 0.530 97 K N 0.322 120.838 120.400 0.193 0.000 2.235 97 K HA 0.535 4.856 4.320 0.001 0.000 0.266 97 K C 0.195 176.833 176.600 0.063 0.000 0.980 97 K CA -0.770 55.602 56.287 0.141 0.000 0.849 97 K CB 1.546 34.084 32.500 0.063 0.000 1.098 97 K HN 0.189 nan 8.250 nan 0.000 0.445 98 M N 4.599 124.159 119.600 -0.067 0.000 2.292 98 M HA -0.021 4.459 4.480 0.001 0.000 0.342 98 M C 0.880 177.067 176.300 -0.188 0.000 1.538 98 M CA -0.038 55.002 55.300 -0.433 0.000 1.163 98 M CB 0.765 33.069 32.600 -0.495 0.000 1.823 98 M HN 0.515 nan 8.290 nan 0.000 0.462 99 V N 4.944 124.757 119.914 -0.168 0.000 2.324 99 V HA -0.348 3.773 4.120 0.001 0.000 0.250 99 V C 1.653 177.743 176.094 -0.005 0.000 1.060 99 V CA 2.372 64.655 62.300 -0.030 0.000 1.042 99 V CB -1.026 30.781 31.823 -0.028 0.000 0.650 99 V HN 0.827 nan 8.190 nan 0.000 0.450 100 N N 0.178 118.851 118.700 -0.044 0.000 2.104 100 N HA -0.190 4.551 4.740 0.001 0.000 0.190 100 N C 1.876 177.378 175.510 -0.014 0.000 1.024 100 N CA 1.493 54.547 53.050 0.006 0.000 0.853 100 N CB -0.380 38.155 38.487 0.081 0.000 1.008 100 N HN 0.564 nan 8.380 nan 0.000 0.424 101 E N 0.672 120.840 120.200 -0.052 0.000 2.107 101 E HA -0.013 4.338 4.350 0.001 0.000 0.191 101 E C 1.763 178.324 176.600 -0.066 0.000 0.982 101 E CA 0.761 57.105 56.400 -0.093 0.000 0.809 101 E CB -0.055 29.552 29.700 -0.155 0.000 0.756 101 E HN 0.319 nan 8.360 nan 0.000 0.459 102 A N 1.816 124.637 122.820 0.001 0.000 1.908 102 A HA -0.169 4.152 4.320 0.001 0.000 0.218 102 A C 2.264 179.815 177.584 -0.055 0.000 1.181 102 A CA 1.062 53.145 52.037 0.077 0.000 0.627 102 A CB -0.574 18.585 19.000 0.264 0.000 0.818 102 A HN 0.281 nan 8.150 nan 0.000 0.445 103 L N -0.426 120.745 121.223 -0.086 0.000 2.046 103 L HA -0.143 4.198 4.340 0.001 0.000 0.208 103 L C 2.641 179.376 176.870 -0.227 0.000 1.077 103 L CA 1.521 56.190 54.840 -0.284 0.000 0.747 103 L CB -1.269 40.706 42.059 -0.140 0.000 0.896 103 L HN 0.277 nan 8.230 nan 0.000 0.432 104 V N -0.219 119.627 119.914 -0.113 0.000 2.307 104 V HA -0.233 3.887 4.120 0.001 0.000 0.245 104 V C 2.710 178.773 176.094 -0.051 0.000 1.045 104 V CA 1.504 63.770 62.300 -0.057 0.000 1.024 104 V CB -0.541 31.263 31.823 -0.033 0.000 0.651 104 V HN 0.372 nan 8.190 nan 0.000 0.449 105 R N 0.506 120.957 120.500 -0.082 0.000 2.127 105 R HA -0.129 4.211 4.340 0.001 0.000 0.238 105 R C 2.024 178.283 176.300 -0.068 0.000 1.134 105 R CA 1.471 57.532 56.100 -0.065 0.000 0.975 105 R CB -0.407 29.858 30.300 -0.058 0.000 0.865 105 R HN 0.440 nan 8.270 nan 0.000 0.447 106 Q N -0.671 119.038 119.800 -0.152 0.000 2.403 106 Q HA 0.183 4.523 4.340 0.001 0.000 0.203 106 Q C 0.621 176.504 176.000 -0.196 0.000 0.932 106 Q CA 0.782 56.467 55.803 -0.197 0.000 0.945 106 Q CB 0.629 29.119 28.738 -0.413 0.000 1.045 106 Q HN 0.606 nan 8.270 nan 0.000 0.511 107 G N 1.138 109.867 108.800 -0.118 0.000 2.153 107 G HA2 -0.264 3.697 3.960 0.001 0.000 0.252 107 G HA3 -0.264 3.697 3.960 0.001 0.000 0.252 107 G C 0.517 175.177 174.900 -0.401 0.000 0.994 107 G CA 0.354 45.365 45.100 -0.149 0.000 0.698 107 G HN 0.418 nan 8.290 nan 0.000 0.521 108 L N -0.334 120.673 121.223 -0.361 0.000 2.769 108 L HA 0.660 5.001 4.340 0.001 0.000 0.240 108 L C 1.076 177.789 176.870 -0.262 0.000 1.163 108 L CA 0.603 55.223 54.840 -0.368 0.000 0.962 108 L CB 0.209 42.025 42.059 -0.406 0.000 1.258 108 L HN 0.620 nan 8.230 nan 0.000 0.513 109 A N -0.360 122.328 122.820 -0.220 0.000 2.608 109 A HA 0.645 4.966 4.320 0.001 0.000 0.292 109 A C -1.235 176.306 177.584 -0.071 0.000 1.066 109 A CA -0.690 51.269 52.037 -0.130 0.000 0.676 109 A CB 1.502 20.454 19.000 -0.079 0.000 1.277 109 A HN 0.001 nan 8.150 nan 0.000 0.413 110 K N 0.394 120.779 120.400 -0.024 0.000 2.156 110 K HA 0.622 4.943 4.320 0.001 0.000 0.250 110 K C -0.712 175.937 176.600 0.083 0.000 0.955 110 K CA -0.785 55.552 56.287 0.084 0.000 0.855 110 K CB 2.086 34.632 32.500 0.076 0.000 1.101 110 K HN 0.462 nan 8.250 nan 0.000 0.434 111 V N 2.708 122.685 119.914 0.104 0.000 2.529 111 V HA 0.074 4.195 4.120 0.001 0.000 0.292 111 V C 0.592 176.728 176.094 0.071 0.000 1.028 111 V CA -0.343 62.000 62.300 0.071 0.000 1.074 111 V CB 0.602 32.458 31.823 0.053 0.000 0.958 111 V HN 0.894 nan 8.190 nan 0.000 0.481 112 A N 4.537 127.396 122.820 0.066 0.000 2.366 112 A HA 0.324 4.644 4.320 0.001 0.000 0.250 112 A C -0.239 177.379 177.584 0.056 0.000 1.099 112 A CA -0.297 51.788 52.037 0.080 0.000 0.794 112 A CB -0.037 19.018 19.000 0.092 0.000 1.056 112 A HN 0.820 nan 8.150 nan 0.000 0.499 113 Y N 0.934 121.197 120.300 -0.063 0.000 2.632 113 Y HA 0.297 4.848 4.550 0.001 0.000 0.329 113 Y C 0.079 175.749 175.900 -0.383 0.000 1.174 113 Y CA 0.501 58.478 58.100 -0.204 0.000 1.469 113 Y CB 0.311 38.644 38.460 -0.212 0.000 1.242 113 Y HN 0.400 nan 8.280 nan 0.000 0.540 114 V N 7.422 126.855 119.914 -0.801 0.000 2.481 114 V HA 0.150 4.271 4.120 0.001 0.000 0.286 114 V C -1.007 174.667 176.094 -0.700 0.000 1.042 114 V CA -0.842 61.139 62.300 -0.532 0.000 0.928 114 V CB 0.886 32.536 31.823 -0.289 0.000 0.986 114 V HN 0.546 nan 8.190 nan 0.000 0.462 115 Y N 2.651 122.905 120.300 -0.077 0.000 2.402 115 Y HA 0.460 5.011 4.550 0.001 0.000 0.332 115 Y C 0.479 176.367 175.900 -0.019 0.000 0.960 115 Y CA -0.950 57.129 58.100 -0.034 0.000 1.228 115 Y CB 1.232 39.709 38.460 0.028 0.000 1.120 115 Y HN 0.528 nan 8.280 nan 0.000 0.491 116 K N 4.850 125.303 120.400 0.089 0.000 2.485 116 K HA 0.046 4.367 4.320 0.001 0.000 0.277 116 K C -1.648 175.005 176.600 0.089 0.000 0.990 116 K CA -0.851 55.475 56.287 0.065 0.000 0.994 116 K CB 0.469 32.991 32.500 0.036 0.000 0.906 116 K HN 0.372 nan 8.250 nan 0.000 0.488 117 P HA 0.093 nan 4.420 nan 0.000 0.258 117 P C -0.920 176.418 177.300 0.062 0.000 1.416 117 P CA 0.006 63.138 63.100 0.053 0.000 0.927 117 P CB 0.362 32.088 31.700 0.043 0.000 1.444 118 N N 2.616 121.365 118.700 0.081 0.000 3.124 118 N HA 0.050 4.791 4.740 0.001 0.000 0.284 118 N C 0.265 175.833 175.510 0.096 0.000 1.209 118 N CA 0.114 53.215 53.050 0.085 0.000 1.149 118 N CB -0.385 38.148 38.487 0.076 0.000 1.434 118 N HN 0.274 nan 8.380 nan 0.000 0.529 119 N N -1.841 116.912 118.700 0.089 0.000 2.286 119 N HA 0.030 4.771 4.740 0.001 0.000 0.245 119 N C 0.617 176.164 175.510 0.061 0.000 1.363 119 N CA -0.286 52.812 53.050 0.081 0.000 0.822 119 N CB -0.276 38.224 38.487 0.023 0.000 1.345 119 N HN -0.153 nan 8.380 nan 0.000 0.494 120 T N -0.031 114.541 114.554 0.030 0.000 2.684 120 T HA -0.135 4.216 4.350 0.001 0.000 0.267 120 T C 0.547 175.152 174.700 -0.158 0.000 1.036 120 T CA 1.442 63.470 62.100 -0.120 0.000 1.148 120 T CB -0.309 68.392 68.868 -0.278 0.000 0.863 120 T HN 0.423 nan 8.240 nan 0.000 0.436 121 H N 0.686 119.744 119.070 -0.020 0.000 2.537 121 H HA 0.291 4.848 4.556 0.001 0.000 0.295 121 H C 1.831 177.184 175.328 0.042 0.000 1.054 121 H CA -0.127 55.877 56.048 -0.074 0.000 1.156 121 H CB -0.158 29.419 29.762 -0.307 0.000 1.468 121 H HN 0.568 nan 8.280 nan 0.000 0.551 122 E N 0.848 121.129 120.200 0.136 0.000 2.085 122 E HA -0.181 4.170 4.350 0.001 0.000 0.194 122 E C 1.373 178.022 176.600 0.081 0.000 0.994 122 E CA 0.871 57.330 56.400 0.098 0.000 0.801 122 E CB 0.457 30.184 29.700 0.045 0.000 0.743 122 E HN 0.263 nan 8.360 nan 0.000 0.453 123 Q N -0.191 119.659 119.800 0.084 0.000 2.079 123 Q HA -0.170 4.171 4.340 0.001 0.000 0.200 123 Q C 2.076 178.139 176.000 0.104 0.000 0.974 123 Q CA 1.306 57.151 55.803 0.069 0.000 0.840 123 Q CB -0.629 28.143 28.738 0.056 0.000 0.898 123 Q HN 0.588 nan 8.270 nan 0.000 0.430 124 H N 0.450 119.530 119.070 0.017 0.000 2.289 124 H HA -0.124 4.432 4.556 0.001 0.000 0.296 124 H C 2.073 177.397 175.328 -0.007 0.000 1.091 124 H CA 1.341 57.386 56.048 -0.004 0.000 1.274 124 H CB 0.142 29.888 29.762 -0.026 0.000 1.364 124 H HN 0.142 nan 8.280 nan 0.000 0.490 125 L N 0.223 121.437 121.223 -0.014 0.000 2.046 125 L HA -0.188 4.153 4.340 0.001 0.000 0.208 125 L C 2.908 179.746 176.870 -0.054 0.000 1.077 125 L CA 1.188 55.979 54.840 -0.082 0.000 0.747 125 L CB -0.501 41.569 42.059 0.018 0.000 0.896 125 L HN 0.315 nan 8.230 nan 0.000 0.432 126 R N 0.102 120.595 120.500 -0.012 0.000 2.096 126 R HA -0.147 4.194 4.340 0.001 0.000 0.235 126 R C 2.352 178.625 176.300 -0.046 0.000 1.127 126 R CA 1.198 57.286 56.100 -0.020 0.000 0.968 126 R CB -0.009 30.285 30.300 -0.009 0.000 0.861 126 R HN 0.325 nan 8.270 nan 0.000 0.440 127 K N -0.405 119.971 120.400 -0.040 0.000 2.097 127 K HA -0.034 4.287 4.320 0.001 0.000 0.205 127 K C 2.069 178.620 176.600 -0.082 0.000 1.050 127 K CA 1.430 57.688 56.287 -0.047 0.000 0.938 127 K CB 0.037 32.535 32.500 -0.004 0.000 0.718 127 K HN 0.030 nan 8.250 nan 0.000 0.442 128 S N 1.061 116.685 115.700 -0.126 0.000 2.423 128 S HA -0.143 4.328 4.470 0.001 0.000 0.231 128 S C 1.821 176.369 174.600 -0.085 0.000 1.014 128 S CA 0.974 59.098 58.200 -0.126 0.000 0.965 128 S CB -0.032 63.057 63.200 -0.185 0.000 0.785 128 S HN 0.342 nan 8.310 nan 0.000 0.495 129 E N 1.297 121.454 120.200 -0.070 0.000 2.046 129 E HA -0.092 4.259 4.350 0.001 0.000 0.190 129 E C 2.240 178.726 176.600 -0.190 0.000 0.982 129 E CA 0.828 57.198 56.400 -0.049 0.000 0.800 129 E CB -0.226 29.476 29.700 0.003 0.000 0.756 129 E HN 0.455 nan 8.360 nan 0.000 0.449 130 A N 0.995 123.705 122.820 -0.183 0.000 1.903 130 A HA -0.321 4.000 4.320 0.001 0.000 0.219 130 A C 2.136 179.594 177.584 -0.211 0.000 1.191 130 A CA 2.117 54.024 52.037 -0.218 0.000 0.638 130 A CB -0.801 18.116 19.000 -0.140 0.000 0.823 130 A HN 0.296 nan 8.150 nan 0.000 0.451 131 Q N -0.387 119.327 119.800 -0.143 0.000 2.030 131 Q HA -0.078 4.263 4.340 0.001 0.000 0.204 131 Q C 2.157 178.090 176.000 -0.111 0.000 0.986 131 Q CA 2.472 58.210 55.803 -0.108 0.000 0.843 131 Q CB -0.714 27.980 28.738 -0.073 0.000 0.904 131 Q HN 0.584 nan 8.270 nan 0.000 0.420 132 A N 0.186 122.947 122.820 -0.098 0.000 1.933 132 A HA -0.219 4.101 4.320 0.001 0.000 0.218 132 A C 2.075 179.603 177.584 -0.093 0.000 1.175 132 A CA 1.788 53.813 52.037 -0.020 0.000 0.628 132 A CB -0.532 18.536 19.000 0.115 0.000 0.814 132 A HN 0.377 nan 8.150 nan 0.000 0.444 133 K N -0.468 119.644 120.400 -0.480 0.000 2.002 133 K HA -0.159 4.162 4.320 0.001 0.000 0.209 133 K C 2.197 178.624 176.600 -0.287 0.000 1.048 133 K CA 1.747 57.600 56.287 -0.724 0.000 0.930 133 K CB -0.167 31.684 32.500 -1.082 0.000 0.714 133 K HN 0.411 nan 8.250 nan 0.000 0.438 134 K N 1.075 121.340 120.400 -0.225 0.000 2.074 134 K HA -0.192 4.128 4.320 0.001 0.000 0.209 134 K C 1.344 177.902 176.600 -0.070 0.000 1.048 134 K CA 1.914 58.127 56.287 -0.125 0.000 0.926 134 K CB 0.095 32.532 32.500 -0.105 0.000 0.713 134 K HN 0.196 nan 8.250 nan 0.000 0.444 135 E N 0.163 120.330 120.200 -0.054 0.000 2.502 135 E HA -0.023 4.328 4.350 0.001 0.000 0.194 135 E C -0.446 176.164 176.600 0.017 0.000 1.062 135 E CA 0.088 56.479 56.400 -0.014 0.000 0.867 135 E CB 0.231 29.927 29.700 -0.008 0.000 0.888 135 E HN 0.171 nan 8.360 nan 0.000 0.510 136 K N 0.663 121.083 120.400 0.033 0.000 3.077 136 K HA -0.196 4.125 4.320 0.001 0.000 0.264 136 K C -0.698 175.972 176.600 0.117 0.000 1.008 136 K CA 0.177 56.524 56.287 0.099 0.000 0.740 136 K CB -1.521 31.016 32.500 0.061 0.000 1.273 136 K HN 0.220 nan 8.250 nan 0.000 0.477 137 L N 1.088 122.393 121.223 0.137 0.000 2.305 137 L HA 0.158 4.499 4.340 0.001 0.000 0.281 137 L C 1.448 178.271 176.870 -0.077 0.000 1.085 137 L CA -0.347 54.519 54.840 0.042 0.000 0.813 137 L CB 0.727 42.801 42.059 0.025 0.000 1.157 137 L HN 0.337 nan 8.230 nan 0.000 0.436 138 N N 1.876 120.458 118.700 -0.197 0.000 1.613 138 N HA -0.376 4.364 4.740 0.001 0.000 0.146 138 N C 1.258 176.285 175.510 -0.804 0.000 0.527 138 N CA 2.301 54.982 53.050 -0.615 0.000 1.174 138 N CB -0.701 37.308 38.487 -0.796 0.000 1.340 138 N HN 0.613 nan 8.380 nan 0.000 0.437 139 I N 0.098 120.003 120.570 -1.108 0.000 2.300 139 I HA -0.251 3.920 4.170 0.001 0.000 0.252 139 I C 1.752 177.505 176.117 -0.606 0.000 1.119 139 I CA 1.819 62.616 61.300 -0.838 0.000 1.384 139 I CB -0.315 37.058 38.000 -1.044 0.000 1.062 139 I HN 0.433 nan 8.210 nan 0.000 0.426 140 W N 0.498 121.710 121.300 -0.147 0.000 3.290 140 W HA 0.076 4.737 4.660 0.001 0.000 0.287 140 W C 1.642 178.136 176.519 -0.042 0.000 1.288 140 W CA -0.386 56.913 57.345 -0.077 0.000 1.725 140 W CB -0.084 29.326 29.460 -0.084 0.000 1.103 140 W HN 0.041 nan 8.180 nan 0.000 0.670 141 S N 0.000 115.774 115.700 0.124 0.000 2.498 141 S HA 0.000 4.471 4.470 0.001 0.000 0.327 141 S CA 0.000 58.265 58.200 0.109 0.000 1.107 141 S CB 0.000 63.252 63.200 0.086 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517