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 3ohz_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 1.458 120.160 118.700 0.003 0.000 2.503 2 N HA -0.075 4.666 4.740 0.000 0.000 0.189 2 N C -0.296 175.216 175.510 0.004 0.000 1.048 2 N CA 0.919 53.972 53.050 0.004 0.000 0.905 2 N CB -0.028 38.461 38.487 0.003 0.000 0.951 2 N HN 0.379 nan 8.380 nan 0.000 0.446 3 R N 0.119 120.622 120.500 0.005 0.000 2.494 3 R HA 0.221 4.561 4.340 0.000 0.000 0.284 3 R C 1.055 177.360 176.300 0.007 0.000 1.525 3 R CA -0.335 55.769 56.100 0.006 0.000 1.460 3 R CB 0.247 30.551 30.300 0.006 0.000 1.134 3 R HN -0.025 nan 8.270 nan 0.000 0.592 4 G N 1.485 110.289 108.800 0.008 0.000 2.545 4 G HA2 -0.382 3.578 3.960 0.000 0.000 0.222 4 G HA3 -0.382 3.578 3.960 0.000 0.000 0.222 4 G C 1.228 176.135 174.900 0.012 0.000 1.126 4 G CA 1.357 46.463 45.100 0.009 0.000 0.754 4 G HN 0.544 nan 8.290 nan 0.000 0.583 5 A N 0.253 123.081 122.820 0.012 0.000 1.898 5 A HA 0.238 4.558 4.320 0.000 0.000 0.214 5 A C 2.371 179.964 177.584 0.015 0.000 1.183 5 A CA 1.355 53.401 52.037 0.016 0.000 0.622 5 A CB -0.405 18.605 19.000 0.016 0.000 0.824 5 A HN 0.512 nan 8.150 nan 0.000 0.444 6 L N -0.072 121.158 121.223 0.012 0.000 2.043 6 L HA -0.192 4.148 4.340 0.000 0.000 0.212 6 L C 2.210 179.085 176.870 0.008 0.000 1.075 6 L CA 1.619 56.464 54.840 0.009 0.000 0.752 6 L CB -0.236 41.827 42.059 0.006 0.000 0.891 6 L HN 0.374 nan 8.230 nan 0.000 0.432 7 I N -0.076 120.499 120.570 0.009 0.000 2.076 7 I HA -0.351 3.820 4.170 0.000 0.000 0.237 7 I C 2.593 178.718 176.117 0.012 0.000 1.059 7 I CA 1.781 63.087 61.300 0.009 0.000 1.317 7 I CB -0.832 37.173 38.000 0.009 0.000 1.037 7 I HN 0.359 nan 8.210 nan 0.000 0.398 8 K N 0.744 121.154 120.400 0.018 0.000 2.015 8 K HA -0.234 4.086 4.320 0.000 0.000 0.216 8 K C 2.151 178.765 176.600 0.023 0.000 1.052 8 K CA 1.673 57.975 56.287 0.026 0.000 0.937 8 K CB -0.426 32.093 32.500 0.033 0.000 0.719 8 K HN 0.215 nan 8.250 nan 0.000 0.446 9 L N 0.451 121.687 121.223 0.021 0.000 2.054 9 L HA -0.334 4.006 4.340 0.000 0.000 0.220 9 L C 2.395 179.259 176.870 -0.010 0.000 1.081 9 L CA 1.407 56.254 54.840 0.012 0.000 0.780 9 L CB -0.762 41.305 42.059 0.014 0.000 0.893 9 L HN 0.100 nan 8.230 nan 0.000 0.438 10 V N -0.362 119.549 119.914 -0.006 0.000 2.231 10 V HA -0.330 3.790 4.120 0.000 0.000 0.248 10 V C 2.465 178.549 176.094 -0.016 0.000 1.054 10 V CA 2.182 64.473 62.300 -0.015 0.000 1.015 10 V CB -0.527 31.291 31.823 -0.008 0.000 0.638 10 V HN 0.430 nan 8.190 nan 0.000 0.444 11 E N 0.657 120.861 120.200 0.007 0.000 2.136 11 E HA -0.157 4.193 4.350 0.000 0.000 0.202 11 E C 1.280 177.918 176.600 0.063 0.000 1.019 11 E CA 1.228 57.655 56.400 0.045 0.000 0.819 11 E CB -0.430 29.300 29.700 0.050 0.000 0.739 11 E HN 0.564 nan 8.360 nan 0.000 0.458 12 S N 1.323 116.994 115.700 -0.047 0.000 2.423 12 S HA 0.228 4.698 4.470 0.000 0.000 0.302 12 S C 0.388 174.877 174.600 -0.186 0.000 1.143 12 S CA -0.142 57.914 58.200 -0.240 0.000 1.080 12 S CB 0.332 63.261 63.200 -0.452 0.000 1.081 12 S HN 0.106 nan 8.310 nan 0.000 0.522 13 R N 2.097 122.520 120.500 -0.129 0.000 2.522 13 R HA 0.082 4.422 4.340 0.000 0.000 0.418 13 R C -1.073 175.045 176.300 -0.303 0.000 0.973 13 R CA -0.137 55.847 56.100 -0.195 0.000 1.096 13 R CB -0.246 29.941 30.300 -0.188 0.000 1.449 13 R HN 0.588 nan 8.270 nan 0.000 0.622 14 Y N -0.208 119.933 120.300 -0.266 0.000 2.607 14 Y HA 0.192 4.742 4.550 0.000 0.000 0.266 14 Y C 0.926 176.784 175.900 -0.071 0.000 1.178 14 Y CA -0.633 57.379 58.100 -0.148 0.000 1.226 14 Y CB 0.981 39.354 38.460 -0.145 0.000 1.144 14 Y HN -0.128 nan 8.280 nan 0.000 0.528 15 V N 1.306 121.228 119.914 0.013 0.000 2.465 15 V HA 0.573 4.693 4.120 0.000 0.000 0.279 15 V C -0.393 175.848 176.094 0.245 0.000 1.045 15 V CA -0.611 61.791 62.300 0.170 0.000 0.938 15 V CB 1.210 33.050 31.823 0.028 0.000 0.986 15 V HN 0.068 nan 8.190 nan 0.000 0.467 16 R N 4.132 124.861 120.500 0.383 0.000 2.310 16 R HA 0.419 4.759 4.340 0.000 0.000 0.324 16 R C -0.269 176.075 176.300 0.073 0.000 0.955 16 R CA -0.186 56.001 56.100 0.145 0.000 0.830 16 R CB 1.230 31.575 30.300 0.075 0.000 1.154 16 R HN 0.958 nan 8.270 nan 0.000 0.458 17 T N 1.759 116.350 114.554 0.062 0.000 2.743 17 T HA 0.355 4.705 4.350 0.000 0.000 0.292 17 T C 0.323 175.033 174.700 0.018 0.000 0.972 17 T CA -0.128 61.995 62.100 0.038 0.000 0.967 17 T CB 0.240 69.132 68.868 0.039 0.000 0.926 17 T HN 0.745 nan 8.240 nan 0.000 0.459 18 D N 3.544 123.947 120.400 0.006 0.000 3.681 18 D HA -0.063 4.577 4.640 0.000 0.000 0.467 18 D C -0.427 175.870 176.300 -0.005 0.000 0.526 18 D CA -0.261 53.740 54.000 0.002 0.000 0.914 18 D CB -0.784 40.017 40.800 0.003 0.000 1.556 18 D HN 0.519 nan 8.370 nan 0.000 0.221 19 L N 2.189 123.406 121.223 -0.010 0.000 2.307 19 L HA 0.598 4.938 4.340 0.000 0.000 0.282 19 L C -2.156 174.728 176.870 0.023 0.000 1.051 19 L CA -1.761 53.073 54.840 -0.009 0.000 0.804 19 L CB 0.622 42.666 42.059 -0.024 0.000 1.197 19 L HN -0.265 nan 8.230 nan 0.000 0.431 20 P HA 0.032 nan 4.420 nan 0.000 0.267 20 P C -0.585 176.804 177.300 0.148 0.000 1.200 20 P CA -0.215 62.921 63.100 0.060 0.000 0.772 20 P CB 0.487 32.208 31.700 0.036 0.000 0.855 21 E N 1.452 121.701 120.200 0.081 0.000 2.338 21 E HA 0.374 4.724 4.350 0.000 0.000 0.272 21 E C -0.721 175.940 176.600 0.101 0.000 1.029 21 E CA -0.196 56.217 56.400 0.021 0.000 0.872 21 E CB 0.163 29.840 29.700 -0.040 0.000 1.015 21 E HN 0.371 nan 8.360 nan 0.000 0.417 22 F N 1.758 121.651 119.950 -0.095 0.000 2.668 22 F HA 0.607 5.135 4.527 0.000 0.000 0.309 22 F C -1.012 174.743 175.800 -0.076 0.000 1.117 22 F CA -1.198 56.749 58.000 -0.089 0.000 0.951 22 F CB 1.031 39.956 39.000 -0.126 0.000 1.323 22 F HN 0.313 nan 8.300 nan 0.000 0.451 23 R N 0.154 120.663 120.500 0.015 0.000 2.831 23 R HA 0.532 4.872 4.340 0.000 0.000 0.266 23 R C -2.926 173.439 176.300 0.108 0.000 1.051 23 R CA -1.945 54.130 56.100 -0.042 0.000 0.943 23 R CB 0.550 30.806 30.300 -0.074 0.000 1.228 23 R HN 0.340 nan 8.270 nan 0.000 0.467 24 P HA -0.210 nan 4.420 nan 0.000 0.094 24 P C 0.237 177.579 177.300 0.070 0.000 1.071 24 P CA 1.854 64.999 63.100 0.074 0.000 0.972 24 P CB -0.652 31.067 31.700 0.031 0.000 1.786 25 G N -1.118 107.740 108.800 0.098 0.000 2.765 25 G HA2 0.073 4.033 3.960 0.000 0.000 0.218 25 G HA3 0.073 4.033 3.960 0.000 0.000 0.218 25 G C 0.126 175.058 174.900 0.054 0.000 1.271 25 G CA 0.401 45.542 45.100 0.069 0.000 0.865 25 G HN 0.293 nan 8.290 nan 0.000 0.604 26 D N -0.600 119.835 120.400 0.057 0.000 3.642 26 D HA 0.008 4.648 4.640 0.000 0.000 0.162 26 D C -0.112 176.176 176.300 -0.020 0.000 1.172 26 D CA -0.074 53.938 54.000 0.020 0.000 1.691 26 D CB -0.574 40.230 40.800 0.007 0.000 0.896 26 D HN 0.251 nan 8.370 nan 0.000 0.855 27 T N -0.842 113.674 114.554 -0.064 0.000 2.771 27 T HA 0.724 5.074 4.350 0.000 0.000 0.290 27 T C -0.331 174.310 174.700 -0.099 0.000 1.005 27 T CA -0.096 61.904 62.100 -0.168 0.000 0.944 27 T CB 1.157 69.736 68.868 -0.483 0.000 1.147 27 T HN -0.000 nan 8.240 nan 0.000 0.534 28 V N 2.498 122.342 119.914 -0.118 0.000 2.770 28 V HA 0.594 4.714 4.120 0.000 0.000 0.280 28 V C -0.578 175.474 176.094 -0.070 0.000 1.189 28 V CA -0.778 61.490 62.300 -0.053 0.000 0.932 28 V CB 1.705 33.492 31.823 -0.059 0.000 1.065 28 V HN 0.939 nan 8.190 nan 0.000 0.462 29 R N 1.986 122.456 120.500 -0.050 0.000 2.826 29 R HA 0.698 5.038 4.340 0.000 0.000 0.269 29 R C -1.233 175.006 176.300 -0.103 0.000 1.031 29 R CA -0.273 55.778 56.100 -0.082 0.000 0.900 29 R CB 1.592 31.824 30.300 -0.114 0.000 1.318 29 R HN 0.706 nan 8.270 nan 0.000 0.447 30 V N 0.827 120.689 119.914 -0.086 0.000 2.406 30 V HA 0.511 4.631 4.120 0.000 0.000 0.272 30 V C 1.035 177.100 176.094 -0.048 0.000 1.043 30 V CA 0.074 62.341 62.300 -0.054 0.000 0.915 30 V CB 0.857 32.666 31.823 -0.024 0.000 0.988 30 V HN 0.863 nan 8.190 nan 0.000 0.466 31 S N 4.252 119.860 115.700 -0.153 0.000 2.182 31 S HA 0.130 4.600 4.470 0.000 0.000 0.193 31 S C 0.930 175.472 174.600 -0.096 0.000 1.427 31 S CA 1.734 59.635 58.200 -0.499 0.000 2.227 31 S CB -0.446 62.304 63.200 -0.750 0.000 0.324 31 S HN 1.606 nan 8.310 nan 0.000 0.355 32 Y N -3.961 116.359 120.300 0.034 0.000 2.737 32 Y HA 0.326 4.876 4.550 0.000 0.000 0.327 32 Y C -0.137 175.785 175.900 0.037 0.000 0.872 32 Y CA -0.261 57.859 58.100 0.034 0.000 0.907 32 Y CB -1.159 37.325 38.460 0.041 0.000 1.354 32 Y HN 0.614 nan 8.280 nan 0.000 0.537 33 K N 2.072 122.484 120.400 0.021 0.000 6.362 33 K HA -0.003 4.317 4.320 0.000 0.000 0.680 33 K C -1.209 175.432 176.600 0.069 0.000 2.319 33 K CA 0.964 57.247 56.287 -0.007 0.000 1.675 33 K CB -0.504 31.939 32.500 -0.094 0.000 1.858 33 K HN 0.489 nan 8.250 nan 0.000 0.286 34 V N 5.303 125.261 119.914 0.073 0.000 2.680 34 V HA 0.798 4.918 4.120 0.000 0.000 0.309 34 V C 0.523 176.641 176.094 0.040 0.000 1.052 34 V CA 0.239 62.575 62.300 0.061 0.000 0.908 34 V CB 1.900 33.766 31.823 0.071 0.000 1.001 34 V HN 0.993 nan 8.190 nan 0.000 0.431 35 K N 1.609 122.027 120.400 0.031 0.000 1.837 35 K HA 0.340 4.660 4.320 0.000 0.000 0.274 35 K C 0.342 176.954 176.600 0.020 0.000 0.572 35 K CA -0.322 55.979 56.287 0.023 0.000 0.405 35 K CB 0.450 32.961 32.500 0.019 0.000 1.832 35 K HN 0.238 nan 8.250 nan 0.000 0.614 36 E N 0.568 120.777 120.200 0.016 0.000 3.112 36 E HA -0.318 4.032 4.350 0.000 0.000 0.272 36 E C 0.728 177.336 176.600 0.014 0.000 1.042 36 E CA 1.343 57.751 56.400 0.014 0.000 0.802 36 E CB -1.481 28.228 29.700 0.014 0.000 1.404 36 E HN 0.879 nan 8.360 nan 0.000 0.460 37 G N -0.072 108.737 108.800 0.015 0.000 2.189 37 G HA2 -0.398 3.562 3.960 0.000 0.000 0.267 37 G HA3 -0.398 3.562 3.960 0.000 0.000 0.267 37 G C 0.001 174.911 174.900 0.018 0.000 0.975 37 G CA 0.799 45.908 45.100 0.015 0.000 0.644 37 G HN 0.646 nan 8.290 nan 0.000 0.537 38 N N -1.625 117.087 118.700 0.020 0.000 2.453 38 N HA 0.599 5.339 4.740 0.000 0.000 0.290 38 N C 0.353 175.881 175.510 0.030 0.000 1.250 38 N CA -1.203 51.861 53.050 0.023 0.000 0.815 38 N CB 0.981 39.480 38.487 0.021 0.000 1.381 38 N HN 0.092 nan 8.380 nan 0.000 0.510 39 R N -0.188 120.333 120.500 0.035 0.000 2.426 39 R HA 0.135 4.475 4.340 0.000 0.000 0.263 39 R C 0.353 176.685 176.300 0.054 0.000 0.961 39 R CA -0.044 56.084 56.100 0.048 0.000 1.086 39 R CB 0.158 30.489 30.300 0.051 0.000 1.186 39 R HN 0.707 nan 8.270 nan 0.000 0.537 40 T N -2.165 112.414 114.554 0.041 0.000 2.923 40 T HA 0.358 4.708 4.350 0.000 0.000 0.282 40 T C 0.099 174.818 174.700 0.030 0.000 1.137 40 T CA -0.788 61.335 62.100 0.039 0.000 0.958 40 T CB 0.813 69.699 68.868 0.030 0.000 1.961 40 T HN 0.025 nan 8.240 nan 0.000 0.586 41 R N 0.522 121.035 120.500 0.021 0.000 1.272 41 R HA -0.133 4.207 4.340 0.000 0.000 0.419 41 R C -1.045 175.257 176.300 0.003 0.000 1.318 41 R CA 0.342 56.447 56.100 0.009 0.000 1.012 41 R CB -1.534 28.768 30.300 0.004 0.000 3.123 41 R HN 0.952 nan 8.270 nan 0.000 0.502 42 I N 1.766 122.335 120.570 -0.001 0.000 2.310 42 I HA 0.335 4.506 4.170 0.000 0.000 0.287 42 I C 0.681 176.779 176.117 -0.032 0.000 1.073 42 I CA -0.549 60.741 61.300 -0.017 0.000 1.216 42 I CB 1.353 39.355 38.000 0.003 0.000 1.415 42 I HN 0.458 nan 8.210 nan 0.000 0.480 43 Q N 4.869 124.633 119.800 -0.060 0.000 2.327 43 Q HA 0.227 4.567 4.340 0.000 0.000 0.254 43 Q C -1.090 174.892 176.000 -0.029 0.000 0.952 43 Q CA -0.247 55.534 55.803 -0.038 0.000 0.884 43 Q CB 1.172 29.888 28.738 -0.037 0.000 1.224 43 Q HN 0.623 nan 8.270 nan 0.000 0.422 44 D N 2.843 123.246 120.400 0.007 0.000 2.198 44 D HA 0.340 4.980 4.640 0.000 0.000 0.247 44 D C -1.508 174.850 176.300 0.097 0.000 1.010 44 D CA -0.159 53.856 54.000 0.024 0.000 0.880 44 D CB 1.026 41.822 40.800 -0.008 0.000 1.209 44 D HN 0.480 nan 8.370 nan 0.000 0.451 45 F N 1.423 121.349 119.950 -0.041 0.000 2.499 45 F HA 0.199 4.726 4.527 0.000 0.000 0.333 45 F C -0.362 175.438 175.800 -0.000 0.000 1.138 45 F CA -0.721 57.286 58.000 0.012 0.000 0.945 45 F CB 1.393 40.459 39.000 0.110 0.000 1.181 45 F HN 0.158 nan 8.300 nan 0.000 0.435 46 E N 5.082 125.081 120.200 -0.335 0.000 2.141 46 E HA 0.665 5.015 4.350 0.000 0.000 0.259 46 E C -0.667 175.801 176.600 -0.219 0.000 0.883 46 E CA -0.519 55.768 56.400 -0.188 0.000 0.744 46 E CB 1.020 30.622 29.700 -0.165 0.000 1.150 46 E HN 0.839 nan 8.360 nan 0.000 0.420 47 G N 3.021 111.783 108.800 -0.063 0.000 2.721 47 G HA2 0.449 4.409 3.960 0.000 0.000 0.296 47 G HA3 0.449 4.409 3.960 0.000 0.000 0.296 47 G C -1.291 173.629 174.900 0.033 0.000 1.383 47 G CA -0.914 44.172 45.100 -0.023 0.000 0.788 47 G HN 0.412 nan 8.290 nan 0.000 0.500 48 I N 0.480 121.074 120.570 0.040 0.000 2.396 48 I HA 0.333 4.503 4.170 0.000 0.000 0.292 48 I C 0.610 176.791 176.117 0.107 0.000 0.999 48 I CA -0.620 60.709 61.300 0.048 0.000 1.310 48 I CB 1.802 39.808 38.000 0.009 0.000 1.404 48 I HN 0.202 nan 8.210 nan 0.000 0.496 49 V N 7.846 127.840 119.914 0.134 0.000 2.387 49 V HA 0.143 4.263 4.120 0.000 0.000 0.260 49 V C 0.990 177.163 176.094 0.131 0.000 1.054 49 V CA 0.118 62.547 62.300 0.215 0.000 0.967 49 V CB 0.228 32.254 31.823 0.338 0.000 1.036 49 V HN 0.676 nan 8.190 nan 0.000 0.481 50 I N 5.964 126.591 120.570 0.095 0.000 2.546 50 I HA 0.184 4.354 4.170 0.000 0.000 0.255 50 I C 1.211 177.289 176.117 -0.065 0.000 1.163 50 I CA 0.975 62.265 61.300 -0.017 0.000 1.457 50 I CB -0.424 37.575 38.000 -0.002 0.000 1.092 50 I HN 0.793 nan 8.210 nan 0.000 0.434 51 R N 0.062 120.591 120.500 0.049 0.000 2.725 51 R HA 0.330 4.670 4.340 0.000 0.000 0.254 51 R C -2.122 174.273 176.300 0.160 0.000 1.076 51 R CA -0.480 55.639 56.100 0.031 0.000 0.940 51 R CB 0.635 30.904 30.300 -0.051 0.000 1.260 51 R HN 0.000 nan 8.270 nan 0.000 0.466 52 I N 3.246 123.887 120.570 0.118 0.000 2.646 52 I HA 0.546 4.716 4.170 0.000 0.000 0.299 52 I C -0.325 175.839 176.117 0.078 0.000 1.036 52 I CA -0.997 60.390 61.300 0.146 0.000 1.074 52 I CB 2.237 40.253 38.000 0.026 0.000 1.258 52 I HN 0.520 nan 8.210 nan 0.000 0.430 53 R N 6.117 126.670 120.500 0.089 0.000 2.518 53 R HA 0.511 4.851 4.340 0.000 0.000 0.296 53 R C -1.454 174.874 176.300 0.048 0.000 1.080 53 R CA -0.670 55.465 56.100 0.059 0.000 0.922 53 R CB 1.394 31.733 30.300 0.064 0.000 1.184 53 R HN 0.711 nan 8.270 nan 0.000 0.445 54 R N 2.401 122.918 120.500 0.030 0.000 2.536 54 R HA 0.330 4.670 4.340 0.000 0.000 0.279 54 R C -0.024 176.287 176.300 0.018 0.000 1.001 54 R CA -0.901 55.215 56.100 0.025 0.000 1.027 54 R CB 0.918 31.227 30.300 0.014 0.000 1.096 54 R HN 0.586 nan 8.270 nan 0.000 0.502 55 N N -0.259 118.450 118.700 0.016 0.000 2.471 55 N HA 0.091 4.831 4.740 0.000 0.000 0.253 55 N C 0.013 175.536 175.510 0.022 0.000 1.451 55 N CA 0.766 53.822 53.050 0.009 0.000 1.068 55 N CB 0.460 38.941 38.487 -0.011 0.000 1.396 55 N HN 0.911 nan 8.380 nan 0.000 0.524 56 G N 1.014 109.842 108.800 0.045 0.000 2.652 56 G HA2 -0.299 3.661 3.960 0.000 0.000 0.278 56 G HA3 -0.299 3.661 3.960 0.000 0.000 0.278 56 G C 0.162 175.139 174.900 0.129 0.000 1.263 56 G CA 0.056 45.207 45.100 0.085 0.000 0.966 56 G HN 0.470 nan 8.290 nan 0.000 0.544 57 F N 3.504 123.434 119.950 -0.032 0.000 2.234 57 F HA 0.421 4.948 4.527 0.000 0.000 0.292 57 F C 1.820 177.557 175.800 -0.105 0.000 1.187 57 F CA 0.837 58.761 58.000 -0.128 0.000 1.128 57 F CB 0.255 39.164 39.000 -0.152 0.000 1.507 57 F HN 1.181 nan 8.300 nan 0.000 0.512 58 N N 0.528 118.313 118.700 -1.526 0.000 2.666 58 N HA -0.294 4.446 4.740 0.000 0.000 0.249 58 N C -0.522 174.801 175.510 -0.311 0.000 1.063 58 N CA 0.479 52.988 53.050 -0.901 0.000 0.750 58 N CB -2.232 35.771 38.487 -0.808 0.000 0.992 58 N HN 0.731 nan 8.380 nan 0.000 0.542 59 T N -0.088 114.386 114.554 -0.134 0.000 2.729 59 T HA 0.326 4.676 4.350 0.000 0.000 0.296 59 T C 0.743 175.512 174.700 0.115 0.000 0.928 59 T CA 0.164 62.272 62.100 0.014 0.000 1.045 59 T CB 1.228 70.133 68.868 0.062 0.000 0.902 59 T HN 0.332 nan 8.240 nan 0.000 0.500 60 T N 2.548 117.156 114.554 0.090 0.000 2.902 60 T HA 0.722 5.072 4.350 0.000 0.000 0.280 60 T C -0.359 174.498 174.700 0.261 0.000 0.992 60 T CA -0.904 61.270 62.100 0.123 0.000 1.015 60 T CB 0.761 69.625 68.868 -0.006 0.000 1.044 60 T HN 0.843 nan 8.240 nan 0.000 0.520 61 F N -1.269 118.773 119.950 0.153 0.000 2.615 61 F HA 0.672 5.199 4.527 0.000 0.000 0.312 61 F C -0.679 175.237 175.800 0.193 0.000 1.119 61 F CA -1.030 57.090 58.000 0.200 0.000 0.979 61 F CB 1.463 40.673 39.000 0.350 0.000 1.266 61 F HN 0.858 nan 8.300 nan 0.000 0.444 62 T N 1.909 116.567 114.554 0.175 0.000 2.824 62 T HA 0.695 5.045 4.350 0.000 0.000 0.282 62 T C -1.319 173.509 174.700 0.212 0.000 0.993 62 T CA -0.635 61.488 62.100 0.037 0.000 0.967 62 T CB 1.355 70.229 68.868 0.010 0.000 0.960 62 T HN 1.578 nan 8.240 nan 0.000 0.441 63 V N 3.774 123.831 119.914 0.238 0.000 2.555 63 V HA 0.806 4.926 4.120 0.000 0.000 0.302 63 V C -0.371 175.928 176.094 0.342 0.000 1.038 63 V CA -1.095 61.411 62.300 0.343 0.000 0.887 63 V CB 1.686 33.810 31.823 0.502 0.000 0.991 63 V HN 1.207 nan 8.190 nan 0.000 0.434 64 R N 4.394 125.031 120.500 0.230 0.000 2.604 64 R HA 0.783 5.123 4.340 0.000 0.000 0.287 64 R C -0.950 175.403 176.300 0.089 0.000 0.970 64 R CA -0.678 55.525 56.100 0.171 0.000 0.946 64 R CB 1.684 32.033 30.300 0.083 0.000 1.127 64 R HN 0.863 nan 8.270 nan 0.000 0.473 65 K N 1.864 122.286 120.400 0.036 0.000 2.522 65 K HA 0.408 4.728 4.320 0.000 0.000 0.275 65 K C -1.902 174.655 176.600 -0.071 0.000 1.006 65 K CA -0.710 55.518 56.287 -0.099 0.000 0.890 65 K CB 2.198 34.501 32.500 -0.329 0.000 1.475 65 K HN 0.302 nan 8.250 nan 0.000 0.441 66 V N 1.847 121.699 119.914 -0.104 0.000 2.284 66 V HA 0.419 4.539 4.120 0.000 0.000 0.274 66 V C -0.602 175.414 176.094 -0.130 0.000 1.023 66 V CA -0.825 61.427 62.300 -0.080 0.000 0.808 66 V CB 0.857 32.640 31.823 -0.066 0.000 1.035 66 V HN 0.666 nan 8.190 nan 0.000 0.445 67 S N 5.336 120.978 115.700 -0.097 0.000 2.404 67 S HA 0.633 5.103 4.470 0.000 0.000 0.309 67 S C -0.095 174.489 174.600 -0.026 0.000 1.076 67 S CA -0.150 57.963 58.200 -0.145 0.000 1.095 67 S CB -0.305 62.874 63.200 -0.035 0.000 0.972 67 S HN 0.613 nan 8.310 nan 0.000 0.484 68 Y N 1.769 122.054 120.300 -0.026 0.000 2.764 68 Y HA -0.387 4.164 4.550 0.000 0.000 0.437 68 Y C 1.879 177.772 175.900 -0.012 0.000 1.145 68 Y CA 1.160 59.250 58.100 -0.017 0.000 2.338 68 Y CB -1.418 37.035 38.460 -0.011 0.000 1.174 68 Y HN 0.660 nan 8.280 nan 0.000 0.660 69 G N -0.017 108.893 108.800 0.184 0.000 2.615 69 G HA2 0.153 4.113 3.960 0.000 0.000 0.213 69 G HA3 0.153 4.113 3.960 0.000 0.000 0.213 69 G C -0.252 174.683 174.900 0.058 0.000 1.135 69 G CA 1.201 46.354 45.100 0.088 0.000 0.772 69 G HN 0.377 nan 8.290 nan 0.000 0.542 70 V N -0.491 119.462 119.914 0.065 0.000 2.656 70 V HA 0.682 4.802 4.120 0.000 0.000 0.307 70 V C 0.632 176.746 176.094 0.034 0.000 1.051 70 V CA -0.757 61.572 62.300 0.049 0.000 0.893 70 V CB 1.661 33.521 31.823 0.062 0.000 0.999 70 V HN 0.170 nan 8.190 nan 0.000 0.426 71 G N 2.426 111.242 108.800 0.028 0.000 2.432 71 G HA2 0.565 4.525 3.960 0.000 0.000 0.257 71 G HA3 0.565 4.525 3.960 0.000 0.000 0.257 71 G C -0.737 174.194 174.900 0.051 0.000 1.238 71 G CA -0.205 44.911 45.100 0.027 0.000 0.838 71 G HN 0.723 nan 8.290 nan 0.000 0.547 72 V N 1.333 121.293 119.914 0.076 0.000 2.841 72 V HA 0.544 4.664 4.120 0.000 0.000 0.310 72 V C -0.601 175.613 176.094 0.201 0.000 1.090 72 V CA -1.056 61.327 62.300 0.138 0.000 0.930 72 V CB 2.042 33.991 31.823 0.210 0.000 1.014 72 V HN 0.837 nan 8.190 nan 0.000 0.425 73 E N 2.900 123.180 120.200 0.134 0.000 2.199 73 E HA 0.611 4.962 4.350 0.000 0.000 0.265 73 E C -1.101 175.445 176.600 -0.089 0.000 0.882 73 E CA -0.921 55.533 56.400 0.090 0.000 0.759 73 E CB 2.679 32.405 29.700 0.042 0.000 1.148 73 E HN 0.398 nan 8.360 nan 0.000 0.412 74 R N 2.529 122.852 120.500 -0.294 0.000 2.562 74 R HA 0.533 4.873 4.340 0.000 0.000 0.298 74 R C -0.649 175.123 176.300 -0.880 0.000 0.961 74 R CA -0.722 54.913 56.100 -0.776 0.000 0.881 74 R CB 1.450 30.866 30.300 -1.474 0.000 1.159 74 R HN 0.576 nan 8.270 nan 0.000 0.450 75 I N 3.801 123.841 120.570 -0.885 0.000 2.377 75 I HA 0.380 4.550 4.170 0.000 0.000 0.293 75 I C -0.598 174.943 176.117 -0.959 0.000 0.987 75 I CA -0.468 60.396 61.300 -0.726 0.000 1.185 75 I CB 1.003 38.775 38.000 -0.381 0.000 1.341 75 I HN 0.332 nan 8.210 nan 0.000 0.455 76 F N 6.301 125.892 119.950 -0.600 0.000 2.529 76 F HA 0.373 4.900 4.527 0.000 0.000 0.320 76 F C -1.805 173.748 175.800 -0.412 0.000 1.118 76 F CA -1.699 55.937 58.000 -0.607 0.000 0.915 76 F CB 1.743 40.147 39.000 -0.993 0.000 1.161 76 F HN 0.267 nan 8.300 nan 0.000 0.445 77 P HA -0.076 nan 4.420 nan 0.000 0.225 77 P C 0.975 178.478 177.300 0.337 0.000 1.148 77 P CA 1.127 64.290 63.100 0.104 0.000 0.779 77 P CB 0.328 32.052 31.700 0.040 0.000 0.780 78 L N -3.870 117.636 121.223 0.472 0.000 4.696 78 L HA -0.243 4.097 4.340 0.000 0.000 0.425 78 L C -1.105 175.788 176.870 0.038 0.000 1.115 78 L CA 0.664 55.773 54.840 0.448 0.000 0.996 78 L CB -1.583 40.763 42.059 0.477 0.000 2.077 78 L HN 0.246 nan 8.230 nan 0.000 0.792 79 H N -2.049 117.129 119.070 0.179 0.000 2.947 79 H HA 0.651 5.207 4.556 0.000 0.000 0.354 79 H C 0.381 175.762 175.328 0.089 0.000 1.085 79 H CA 0.132 56.280 56.048 0.168 0.000 1.253 79 H CB 1.838 31.773 29.762 0.288 0.000 1.757 79 H HN 0.092 nan 8.280 nan 0.000 0.523 80 S N 1.961 117.752 115.700 0.152 0.000 1.225 80 S HA -0.124 4.346 4.470 0.000 0.000 0.253 80 S C -1.811 172.793 174.600 0.008 0.000 0.574 80 S CA 0.557 58.812 58.200 0.092 0.000 0.983 80 S CB -1.745 61.515 63.200 0.101 0.000 0.918 80 S HN 0.608 nan 8.310 nan 0.000 0.490 81 P HA 0.563 nan 4.420 nan 0.000 0.250 81 P C -1.349 176.014 177.300 0.104 0.000 1.808 81 P CA -0.086 62.962 63.100 -0.086 0.000 1.117 81 P CB 0.141 31.610 31.700 -0.385 0.000 1.602 82 L N 0.354 121.630 121.223 0.087 0.000 2.287 82 L HA 0.385 4.725 4.340 0.000 0.000 0.287 82 L C 1.594 178.503 176.870 0.065 0.000 1.022 82 L CA -0.462 54.446 54.840 0.114 0.000 0.814 82 L CB 0.733 42.823 42.059 0.052 0.000 1.217 82 L HN -0.052 nan 8.230 nan 0.000 0.420 83 I N 0.802 121.409 120.570 0.061 0.000 2.330 83 I HA 0.027 4.197 4.170 0.000 0.000 0.229 83 I C 1.016 177.138 176.117 0.009 0.000 1.063 83 I CA 0.149 61.469 61.300 0.033 0.000 1.367 83 I CB -0.391 37.628 38.000 0.031 0.000 1.158 83 I HN 0.718 nan 8.210 nan 0.000 0.411 84 Q N 1.911 121.708 119.800 -0.005 0.000 2.171 84 Q HA 0.391 4.732 4.340 0.000 0.000 0.217 84 Q C -0.448 175.524 176.000 -0.047 0.000 0.995 84 Q CA -0.882 54.907 55.803 -0.024 0.000 0.979 84 Q CB 1.461 30.184 28.738 -0.026 0.000 1.152 84 Q HN 0.424 nan 8.270 nan 0.000 0.525 85 K N 1.021 121.378 120.400 -0.071 0.000 3.098 85 K HA 0.338 4.658 4.320 0.000 0.000 0.204 85 K C -1.747 174.771 176.600 -0.137 0.000 1.210 85 K CA -0.175 56.036 56.287 -0.126 0.000 0.899 85 K CB 0.728 33.139 32.500 -0.150 0.000 1.176 85 K HN 0.787 nan 8.250 nan 0.000 0.585 86 I N 2.573 123.079 120.570 -0.107 0.000 2.440 86 I HA 0.215 4.385 4.170 0.000 0.000 0.294 86 I C -0.667 175.387 176.117 -0.106 0.000 0.995 86 I CA -0.393 60.854 61.300 -0.088 0.000 1.306 86 I CB 0.849 38.815 38.000 -0.056 0.000 1.407 86 I HN 0.493 nan 8.210 nan 0.000 0.501 87 D N 7.057 127.404 120.400 -0.088 0.000 2.192 87 D HA 0.280 4.920 4.640 0.000 0.000 0.246 87 D C 0.591 176.861 176.300 -0.050 0.000 1.042 87 D CA -0.485 53.464 54.000 -0.085 0.000 0.847 87 D CB 1.898 42.652 40.800 -0.076 0.000 1.186 87 D HN 0.377 nan 8.370 nan 0.000 0.461 88 I N 0.493 121.035 120.570 -0.047 0.000 2.479 88 I HA -0.050 4.120 4.170 0.000 0.000 0.226 88 I C 0.561 176.665 176.117 -0.022 0.000 1.060 88 I CA 0.257 61.536 61.300 -0.035 0.000 1.380 88 I CB 0.014 37.991 38.000 -0.038 0.000 1.192 88 I HN 0.181 nan 8.210 nan 0.000 0.411 89 V N 1.667 121.572 119.914 -0.016 0.000 2.328 89 V HA 0.171 4.291 4.120 0.000 0.000 0.278 89 V C 0.114 176.211 176.094 0.004 0.000 1.021 89 V CA -0.394 61.902 62.300 -0.006 0.000 0.838 89 V CB 0.942 32.762 31.823 -0.006 0.000 0.999 89 V HN 0.366 nan 8.190 nan 0.000 0.447 90 Q N 4.737 124.544 119.800 0.010 0.000 3.223 90 Q HA 0.145 4.485 4.340 0.000 0.000 0.299 90 Q C 0.964 176.977 176.000 0.023 0.000 1.385 90 Q CA -0.070 55.747 55.803 0.024 0.000 0.942 90 Q CB -0.034 28.720 28.738 0.026 0.000 1.748 90 Q HN 0.847 nan 8.270 nan 0.000 0.523 91 R N -2.024 118.489 120.500 0.021 0.000 2.424 91 R HA 0.657 4.997 4.340 0.000 0.000 0.166 91 R C 1.112 177.428 176.300 0.028 0.000 1.347 91 R CA -0.049 56.063 56.100 0.021 0.000 1.274 91 R CB -0.446 29.863 30.300 0.015 0.000 1.949 91 R HN 0.144 nan 8.270 nan 0.000 0.537 92 G N 0.047 108.864 108.800 0.029 0.000 2.708 92 G HA2 -0.453 3.507 3.960 0.000 0.000 0.229 92 G HA3 -0.453 3.507 3.960 0.000 0.000 0.229 92 G C 0.871 175.797 174.900 0.044 0.000 1.236 92 G CA 1.225 46.348 45.100 0.038 0.000 0.749 92 G HN 0.831 nan 8.290 nan 0.000 0.515 93 R N -0.472 120.050 120.500 0.036 0.000 1.227 93 R HA -0.195 4.145 4.340 0.000 0.000 0.022 93 R C 1.181 177.508 176.300 0.045 0.000 0.961 93 R CA 3.432 59.552 56.100 0.034 0.000 1.953 93 R CB -1.821 28.498 30.300 0.031 0.000 0.169 93 R HN 2.803 nan 8.270 nan 0.000 0.722 94 A N 0.124 122.983 122.820 0.065 0.000 2.428 94 A HA -0.192 4.128 4.320 0.000 0.000 0.683 94 A C 0.499 178.121 177.584 0.064 0.000 0.144 94 A CA 1.227 53.320 52.037 0.093 0.000 0.064 94 A CB -0.346 18.709 19.000 0.092 0.000 3.958 94 A HN 0.565 nan 8.150 nan 0.000 0.546 95 R N 1.306 121.844 120.500 0.063 0.000 2.393 95 R HA 0.092 4.432 4.340 0.000 0.000 0.244 95 R C 0.766 177.082 176.300 0.027 0.000 0.920 95 R CA 0.941 57.057 56.100 0.028 0.000 1.076 95 R CB 0.162 30.464 30.300 0.003 0.000 1.119 95 R HN 0.852 nan 8.270 nan 0.000 0.524 96 R N -2.263 118.267 120.500 0.051 0.000 2.831 96 R HA 0.674 5.015 4.340 0.000 0.000 0.266 96 R C 0.109 176.431 176.300 0.036 0.000 1.051 96 R CA -0.509 55.618 56.100 0.045 0.000 0.943 96 R CB 0.827 31.166 30.300 0.066 0.000 1.228 96 R HN -0.165 nan 8.270 nan 0.000 0.467 97 A N 0.956 123.785 122.820 0.016 0.000 1.884 97 A HA 0.160 4.480 4.320 0.000 0.000 0.212 97 A C 0.116 177.669 177.584 -0.052 0.000 1.265 97 A CA 0.876 52.909 52.037 -0.007 0.000 0.626 97 A CB -0.177 18.823 19.000 -0.001 0.000 0.943 97 A HN 0.411 nan 8.150 nan 0.000 0.466 98 K N 0.637 120.985 120.400 -0.087 0.000 2.227 98 K HA 0.493 4.813 4.320 0.000 0.000 0.280 98 K C -1.107 175.297 176.600 -0.327 0.000 1.041 98 K CA -0.172 55.931 56.287 -0.306 0.000 0.905 98 K CB 1.172 33.495 32.500 -0.296 0.000 1.068 98 K HN 0.324 nan 8.250 nan 0.000 0.470 99 L N 1.161 122.126 121.223 -0.430 0.000 2.594 99 L HA 0.379 4.719 4.340 0.000 0.000 0.245 99 L C -0.564 176.118 176.870 -0.314 0.000 1.460 99 L CA -0.373 54.361 54.840 -0.176 0.000 0.865 99 L CB -0.436 41.605 42.059 -0.030 0.000 1.131 99 L HN 0.494 nan 8.230 nan 0.000 0.506 100 Y N -0.292 120.020 120.300 0.021 0.000 2.571 100 Y HA -0.043 4.507 4.550 0.000 0.000 0.294 100 Y C 2.079 177.951 175.900 -0.047 0.000 1.141 100 Y CA 0.670 58.754 58.100 -0.026 0.000 1.308 100 Y CB -0.818 37.658 38.460 0.027 0.000 1.002 100 Y HN 0.554 nan 8.280 nan 0.000 0.551 101 F N 1.044 121.091 119.950 0.161 0.000 2.323 101 F HA -0.245 4.282 4.527 0.000 0.000 0.301 101 F C 1.769 177.615 175.800 0.076 0.000 1.060 101 F CA 0.878 58.941 58.000 0.105 0.000 1.398 101 F CB -1.280 37.763 39.000 0.070 0.000 1.075 101 F HN 0.194 nan 8.300 nan 0.000 0.540 102 I N -0.282 119.994 120.570 -0.491 0.000 2.500 102 I HA -0.069 4.101 4.170 0.000 0.000 0.252 102 I C 2.370 178.438 176.117 -0.082 0.000 1.142 102 I CA 0.728 61.833 61.300 -0.326 0.000 1.451 102 I CB -0.552 37.203 38.000 -0.410 0.000 1.093 102 I HN 0.015 nan 8.210 nan 0.000 0.430 103 R N 1.750 122.232 120.500 -0.030 0.000 2.094 103 R HA -0.117 4.223 4.340 0.000 0.000 0.239 103 R C 1.926 178.243 176.300 0.029 0.000 1.137 103 R CA 1.986 58.095 56.100 0.014 0.000 0.943 103 R CB -0.926 29.401 30.300 0.045 0.000 0.850 103 R HN 0.468 nan 8.270 nan 0.000 0.433 104 N N 0.251 118.983 118.700 0.054 0.000 2.459 104 N HA -0.006 4.734 4.740 0.000 0.000 0.181 104 N C 0.053 175.599 175.510 0.059 0.000 1.046 104 N CA 0.893 53.979 53.050 0.059 0.000 0.904 104 N CB 0.414 38.949 38.487 0.079 0.000 0.964 104 N HN 0.185 nan 8.380 nan 0.000 0.444 105 L N 0.540 121.802 121.223 0.065 0.000 2.491 105 L HA 0.103 4.443 4.340 0.000 0.000 0.260 105 L C -0.463 176.442 176.870 0.059 0.000 1.200 105 L CA -0.300 54.580 54.840 0.065 0.000 0.882 105 L CB 0.979 43.091 42.059 0.088 0.000 1.058 105 L HN -0.077 nan 8.230 nan 0.000 0.487 106 S N -0.760 114.959 115.700 0.031 0.000 2.738 106 S HA 0.938 5.408 4.470 0.000 0.000 0.284 106 S C -0.202 174.410 174.600 0.020 0.000 1.146 106 S CA 0.570 58.779 58.200 0.015 0.000 0.997 106 S CB 2.693 65.890 63.200 -0.005 0.000 1.081 106 S HN 0.674 nan 8.310 nan 0.000 0.553 107 D N 0.197 120.604 120.400 0.012 0.000 5.187 107 D HA -0.123 4.517 4.640 0.000 0.000 0.254 107 D C 0.725 177.030 176.300 0.008 0.000 1.736 107 D CA 0.187 54.192 54.000 0.009 0.000 0.665 107 D CB -0.899 39.910 40.800 0.015 0.000 2.973 107 D HN 0.634 nan 8.370 nan 0.000 0.375 108 R N 0.821 121.330 120.500 0.015 0.000 2.254 108 R HA 0.449 4.789 4.340 0.000 0.000 0.193 108 R C 1.668 177.984 176.300 0.027 0.000 0.929 108 R CA 0.532 56.641 56.100 0.016 0.000 1.038 108 R CB -0.222 30.086 30.300 0.013 0.000 1.009 108 R HN 0.320 nan 8.270 nan 0.000 0.512 109 E N 1.590 121.812 120.200 0.037 0.000 2.097 109 E HA -0.179 4.171 4.350 0.000 0.000 0.196 109 E C 1.802 178.447 176.600 0.074 0.000 1.000 109 E CA 1.693 58.127 56.400 0.057 0.000 0.804 109 E CB -0.121 29.621 29.700 0.069 0.000 0.740 109 E HN 0.322 nan 8.360 nan 0.000 0.454 110 I N 0.842 121.446 120.570 0.058 0.000 2.091 110 I HA -0.337 3.833 4.170 0.000 0.000 0.239 110 I C 2.459 178.602 176.117 0.043 0.000 1.061 110 I CA 1.575 62.903 61.300 0.045 0.000 1.317 110 I CB -0.859 37.142 38.000 0.001 0.000 1.031 110 I HN 0.152 nan 8.210 nan 0.000 0.401 111 R N 0.848 121.364 120.500 0.027 0.000 2.119 111 R HA -0.230 4.111 4.340 0.000 0.000 0.246 111 R C 2.254 178.573 176.300 0.032 0.000 1.146 111 R CA 2.254 58.367 56.100 0.022 0.000 0.962 111 R CB -0.425 29.883 30.300 0.013 0.000 0.863 111 R HN 0.501 nan 8.270 nan 0.000 0.442 112 R N 0.520 121.043 120.500 0.039 0.000 2.299 112 R HA 0.050 4.390 4.340 0.000 0.000 0.197 112 R C 1.122 177.456 176.300 0.055 0.000 0.971 112 R CA 0.999 57.123 56.100 0.040 0.000 1.030 112 R CB 0.085 30.404 30.300 0.033 0.000 0.932 112 R HN 0.061 nan 8.270 nan 0.000 0.477 113 K N 0.251 120.702 120.400 0.085 0.000 2.355 113 K HA 0.288 4.608 4.320 0.000 0.000 0.198 113 K C -0.176 176.500 176.600 0.127 0.000 1.039 113 K CA 0.123 56.485 56.287 0.125 0.000 1.075 113 K CB 0.702 33.345 32.500 0.238 0.000 0.870 113 K HN 0.114 nan 8.250 nan 0.000 0.540 114 L N 1.742 123.018 121.223 0.088 0.000 2.502 114 L HA 0.287 4.627 4.340 0.000 0.000 0.249 114 L C 0.638 177.533 176.870 0.042 0.000 1.446 114 L CA -0.476 54.406 54.840 0.069 0.000 0.887 114 L CB 0.661 42.752 42.059 0.055 0.000 1.126 114 L HN -0.002 nan 8.230 nan 0.000 0.509 115 R N 1.731 122.254 120.500 0.038 0.000 0.912 115 R HA 0.406 4.746 4.340 0.000 0.000 0.066 115 R C 0.283 176.596 176.300 0.021 0.000 0.470 115 R CA 0.698 56.813 56.100 0.026 0.000 2.088 115 R CB 0.077 30.390 30.300 0.022 0.000 0.483 115 R HN 0.467 nan 8.270 nan 0.000 0.789 116 A N 0.437 123.267 122.820 0.018 0.000 2.459 116 A HA 0.239 4.559 4.320 0.000 0.000 0.296 116 A C -1.471 176.121 177.584 0.014 0.000 1.039 116 A CA -0.608 51.438 52.037 0.014 0.000 0.698 116 A CB 1.429 20.434 19.000 0.010 0.000 1.261 116 A HN 0.401 nan 8.150 nan 0.000 0.405 117 D N 2.082 122.491 120.400 0.015 0.000 2.563 117 D HA 0.173 4.813 4.640 0.000 0.000 0.222 117 D C 1.364 177.670 176.300 0.010 0.000 1.145 117 D CA -0.145 53.863 54.000 0.014 0.000 1.001 117 D CB 0.103 40.913 40.800 0.016 0.000 1.049 117 D HN 0.568 nan 8.370 nan 0.000 0.515 118 R N 1.571 122.076 120.500 0.008 0.000 2.113 118 R HA -0.211 4.130 4.340 0.000 0.000 0.244 118 R C 1.986 178.289 176.300 0.006 0.000 1.142 118 R CA 1.293 57.397 56.100 0.006 0.000 0.953 118 R CB 0.014 30.317 30.300 0.005 0.000 0.860 118 R HN 0.332 nan 8.270 nan 0.000 0.438 119 K N 0.809 121.212 120.400 0.006 0.000 2.034 119 K HA -0.213 4.107 4.320 0.000 0.000 0.214 119 K C 1.977 178.580 176.600 0.005 0.000 1.051 119 K CA 1.794 58.084 56.287 0.005 0.000 0.931 119 K CB -0.019 32.484 32.500 0.005 0.000 0.715 119 K HN 0.138 nan 8.250 nan 0.000 0.446 120 R N -0.052 120.452 120.500 0.007 0.000 2.276 120 R HA 0.118 4.458 4.340 0.000 0.000 0.196 120 R C 2.213 178.518 176.300 0.008 0.000 0.961 120 R CA 0.179 56.284 56.100 0.008 0.000 1.024 120 R CB 0.124 30.430 30.300 0.010 0.000 0.940 120 R HN 0.292 nan 8.270 nan 0.000 0.480 121 I N 1.156 121.730 120.570 0.007 0.000 2.233 121 I HA -0.219 3.951 4.170 0.000 0.000 0.243 121 I C 1.293 177.412 176.117 0.004 0.000 1.093 121 I CA 1.458 62.761 61.300 0.006 0.000 1.380 121 I CB -0.483 37.520 38.000 0.005 0.000 1.067 121 I HN 0.101 nan 8.210 nan 0.000 0.413 122 D N 0.929 121.331 120.400 0.003 0.000 2.097 122 D HA -0.223 4.417 4.640 0.000 0.000 0.195 122 D C 2.150 178.451 176.300 0.002 0.000 0.989 122 D CA 1.219 55.221 54.000 0.002 0.000 0.827 122 D CB -0.339 40.462 40.800 0.002 0.000 0.966 122 D HN 0.562 nan 8.370 nan 0.000 0.456 123 Q N 0.292 120.094 119.800 0.002 0.000 2.488 123 Q HA -0.076 4.264 4.340 0.000 0.000 0.211 123 Q C 0.720 176.722 176.000 0.002 0.000 0.967 123 Q CA 0.872 56.677 55.803 0.002 0.000 0.926 123 Q CB 0.115 28.854 28.738 0.002 0.000 0.992 123 Q HN 0.077 nan 8.270 nan 0.000 0.506 124 D N 1.329 121.731 120.400 0.003 0.000 2.107 124 D HA -0.037 4.603 4.640 0.000 0.000 0.204 124 D C 1.478 177.779 176.300 0.001 0.000 0.978 124 D CA 0.787 54.788 54.000 0.003 0.000 0.852 124 D CB 0.094 40.896 40.800 0.004 0.000 1.008 124 D HN 0.102 nan 8.370 nan 0.000 0.458 125 R N 0.826 121.326 120.500 0.000 0.000 2.369 125 R HA 0.128 4.468 4.340 0.000 0.000 0.200 125 R C 1.336 177.636 176.300 -0.001 0.000 1.046 125 R CA 0.245 56.345 56.100 -0.001 0.000 1.057 125 R CB -0.788 29.511 30.300 -0.001 0.000 0.888 125 R HN 0.123 nan 8.270 nan 0.000 0.474 126 A N 0.925 123.745 122.820 0.000 0.000 1.984 126 A HA 0.231 4.551 4.320 0.000 0.000 0.214 126 A C 1.433 179.017 177.584 -0.000 0.000 1.173 126 A CA 0.590 52.627 52.037 -0.000 0.000 0.673 126 A CB 0.097 19.097 19.000 0.000 0.000 0.830 126 A HN 0.208 nan 8.150 nan 0.000 0.453 127 A N 1.319 124.139 122.820 -0.000 0.000 3.052 127 A HA 0.377 4.698 4.320 0.000 0.000 0.266 127 A C 0.496 178.080 177.584 -0.001 0.000 1.855 127 A CA 0.441 52.478 52.037 -0.000 0.000 1.473 127 A CB -0.814 18.186 19.000 0.000 0.000 1.038 127 A HN 0.498 nan 8.150 nan 0.000 0.619 128 E N -0.336 119.864 120.200 -0.001 0.000 2.501 128 E HA 0.112 4.462 4.350 0.000 0.000 0.201 128 E C 0.968 177.567 176.600 -0.001 0.000 1.016 128 E CA -0.318 56.081 56.400 -0.002 0.000 0.920 128 E CB -0.087 29.612 29.700 -0.002 0.000 1.023 128 E HN 0.286 nan 8.360 nan 0.000 0.474 129 R N 2.028 122.527 120.500 -0.001 0.000 4.219 129 R HA 0.152 4.492 4.340 0.000 0.000 0.203 129 R C 0.113 176.413 176.300 -0.001 0.000 2.173 129 R CA 0.239 56.339 56.100 -0.001 0.000 1.776 129 R CB -1.477 28.822 30.300 -0.001 0.000 1.150 129 R HN 0.214 nan 8.270 nan 0.000 0.637 130 A N 0.170 122.989 122.820 -0.001 0.000 3.019 130 A HA 0.521 4.841 4.320 0.000 0.000 0.262 130 A C 0.319 177.902 177.584 -0.001 0.000 1.509 130 A CA 0.068 52.104 52.037 -0.002 0.000 1.159 130 A CB -0.448 18.551 19.000 -0.002 0.000 1.042 130 A HN 0.450 nan 8.150 nan 0.000 0.641 131 A N 0.701 123.520 122.820 -0.001 0.000 2.363 131 A HA 0.598 4.918 4.320 0.000 0.000 0.270 131 A C 0.408 177.991 177.584 -0.001 0.000 1.121 131 A CA -0.287 51.750 52.037 -0.001 0.000 0.800 131 A CB 0.406 19.405 19.000 -0.001 0.000 1.052 131 A HN 0.599 nan 8.150 nan 0.000 0.493 132 K N 0.000 120.399 120.400 -0.001 0.000 2.780 132 K HA 0.000 4.320 4.320 0.000 0.000 0.191 132 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 132 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543