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 1vla_1_A DATA FIRST_RESID -5 DATA SEQUENCE HHHHHHXQAR WIGNXXFHVR TDSNHDVLXD TKEEVGGKDA APRPLELVLT DATA SEQUENCE GLXGCTGXDV VSILRKXKVI DQXKDFRIEI EYERTEEHPR IFTKVHLKYI DATA SEQUENCE FKFDGEPPKD KVEKAVQLSQ EKYCSVSAIL KCSSKVTYEI VYEN 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.104 175.328 -0.373 0.000 0.993 -5 H CA 0.000 55.892 56.048 -0.260 0.000 1.023 -5 H CB 0.000 29.636 29.762 -0.210 0.000 1.292 -4 H N 1.174 120.183 119.070 -0.102 0.000 2.790 -4 H HA 0.081 4.648 4.556 0.018 0.000 0.358 -4 H C 0.406 175.667 175.328 -0.111 0.000 1.103 -4 H CA 0.284 56.274 56.048 -0.098 0.000 1.426 -4 H CB 1.324 31.104 29.762 0.030 0.000 1.424 -4 H HN 0.403 nan 8.280 nan 0.000 0.599 -3 H N 1.991 121.157 119.070 0.161 0.000 2.646 -3 H HA 0.124 4.691 4.556 0.019 0.000 0.325 -3 H C 0.298 175.597 175.328 -0.047 0.000 1.075 -3 H CA 0.021 56.045 56.048 -0.039 0.000 1.421 -3 H CB 0.484 30.125 29.762 -0.202 0.000 1.461 -3 H HN 0.557 nan 8.280 nan 0.000 0.525 -2 H N 3.546 122.523 119.070 -0.154 0.000 2.517 -2 H HA 0.218 4.785 4.556 0.017 0.000 0.317 -2 H C 0.027 175.233 175.328 -0.204 0.000 1.080 -2 H CA -0.583 55.398 56.048 -0.111 0.000 1.301 -2 H CB 1.013 30.765 29.762 -0.016 0.000 1.425 -2 H HN 0.557 nan 8.280 nan 0.000 0.471 -1 H N 2.059 121.251 119.070 0.203 0.000 2.524 -1 H HA 0.169 4.736 4.556 0.018 0.000 0.353 -1 H C -0.426 174.995 175.328 0.155 0.000 1.136 -1 H CA -0.529 55.609 56.048 0.149 0.000 1.193 -1 H CB 2.311 32.125 29.762 0.087 0.000 1.558 -1 H HN 0.734 nan 8.280 nan 0.000 0.515 3 A N 2.320 125.183 122.820 0.072 0.000 2.319 3 A HA 0.752 5.083 4.320 0.018 0.000 0.310 3 A C -1.008 176.772 177.584 0.327 0.000 1.152 3 A CA -0.720 51.417 52.037 0.167 0.000 0.783 3 A CB 1.525 20.603 19.000 0.130 0.000 1.184 3 A HN 0.693 nan 8.150 nan 0.000 0.474 4 R N 2.554 123.241 120.500 0.311 0.000 2.338 4 R HA 0.363 4.713 4.340 0.018 0.000 0.317 4 R C -1.173 175.213 176.300 0.144 0.000 0.968 4 R CA -0.514 55.740 56.100 0.257 0.000 0.849 4 R CB 0.811 31.212 30.300 0.169 0.000 1.128 4 R HN 0.766 nan 8.270 nan 0.000 0.448 5 W N 7.427 128.558 121.300 -0.283 0.000 2.303 5 W HA 0.169 4.840 4.660 0.018 0.000 0.318 5 W C 0.225 176.537 176.519 -0.345 0.000 1.362 5 W CA -0.540 56.342 57.345 -0.771 0.000 1.234 5 W CB 0.503 29.547 29.460 -0.694 0.000 1.248 5 W HN 0.673 nan 8.180 nan 0.000 0.546 6 I N 5.005 125.100 120.570 -0.792 0.000 3.947 6 I HA 0.684 4.864 4.170 0.018 0.000 0.327 6 I C 0.582 176.139 176.117 -0.932 0.000 1.519 6 I CA -0.002 60.878 61.300 -0.699 0.000 1.122 6 I CB -0.343 37.458 38.000 -0.332 0.000 1.146 6 I HN 0.696 nan 8.210 nan 0.000 0.442 7 G N 0.840 108.619 108.800 -1.702 0.000 2.484 7 G HA2 -0.071 3.900 3.960 0.018 0.000 0.685 7 G HA3 -0.071 3.900 3.960 0.018 0.000 0.685 7 G C -0.544 174.138 174.900 -0.364 0.000 1.294 7 G CA -0.517 43.893 45.100 -1.150 0.000 0.879 7 G HN 0.510 nan 8.290 nan 0.000 0.646 12 H N 2.660 121.839 119.070 0.183 0.000 2.529 12 H HA 0.839 5.406 4.556 0.018 0.000 0.348 12 H C -1.913 173.487 175.328 0.119 0.000 1.079 12 H CA -0.689 55.424 56.048 0.109 0.000 1.198 12 H CB 2.112 31.897 29.762 0.039 0.000 1.521 12 H HN 0.465 nan 8.280 nan 0.000 0.514 13 V N 5.367 125.005 119.914 -0.460 0.000 2.495 13 V HA 0.287 4.418 4.120 0.018 0.000 0.298 13 V C 0.021 175.749 176.094 -0.611 0.000 1.031 13 V CA -0.826 61.240 62.300 -0.389 0.000 0.871 13 V CB 1.771 33.498 31.823 -0.159 0.000 0.988 13 V HN 0.670 nan 8.190 nan 0.000 0.432 14 R N 2.803 123.084 120.500 -0.365 0.000 2.229 14 R HA 0.508 4.859 4.340 0.018 0.000 0.332 14 R C 0.365 176.607 176.300 -0.096 0.000 0.989 14 R CA -0.155 55.843 56.100 -0.170 0.000 0.842 14 R CB 1.069 31.347 30.300 -0.036 0.000 1.119 14 R HN 0.949 nan 8.270 nan 0.000 0.456 15 T N -0.078 114.440 114.554 -0.059 0.000 2.813 15 T HA 0.029 4.390 4.350 0.018 0.000 0.297 15 T C 0.894 175.578 174.700 -0.028 0.000 1.036 15 T CA -0.437 61.642 62.100 -0.034 0.000 1.044 15 T CB 1.128 70.007 68.868 0.018 0.000 0.993 15 T HN 0.617 nan 8.240 nan 0.000 0.535 16 D N 0.477 120.867 120.400 -0.017 0.000 2.144 16 D HA -0.136 4.515 4.640 0.018 0.000 0.199 16 D C 2.207 178.504 176.300 -0.005 0.000 0.984 16 D CA 1.676 55.677 54.000 0.002 0.000 0.834 16 D CB -0.265 40.550 40.800 0.024 0.000 0.955 16 D HN 0.689 nan 8.370 nan 0.000 0.465 17 S N -0.851 114.856 115.700 0.012 0.000 2.595 17 S HA -0.108 4.373 4.470 0.018 0.000 0.235 17 S C 0.769 175.277 174.600 -0.154 0.000 0.974 17 S CA 0.296 58.511 58.200 0.024 0.000 0.942 17 S CB -0.210 63.093 63.200 0.172 0.000 0.766 17 S HN 0.338 nan 8.310 nan 0.000 0.536 18 N N 1.767 120.363 118.700 -0.172 0.000 2.862 18 N HA -0.122 4.628 4.740 0.018 0.000 0.246 18 N C -1.297 173.896 175.510 -0.528 0.000 1.101 18 N CA 0.586 53.465 53.050 -0.285 0.000 0.679 18 N CB -1.226 37.110 38.487 -0.252 0.000 0.986 18 N HN 0.639 nan 8.380 nan 0.000 0.557 19 H N -0.151 118.921 119.070 0.003 0.000 2.928 19 H HA 0.313 4.880 4.556 0.017 0.000 0.371 19 H C -0.551 174.782 175.328 0.008 0.000 1.186 19 H CA -0.370 55.684 56.048 0.010 0.000 1.134 19 H CB 1.348 31.110 29.762 0.000 0.000 1.824 19 H HN 0.040 nan 8.280 nan 0.000 0.554 20 D N 1.517 122.024 120.400 0.178 0.000 2.210 20 D HA 0.317 4.968 4.640 0.018 0.000 0.249 20 D C -0.206 176.149 176.300 0.091 0.000 1.078 20 D CA -0.290 53.802 54.000 0.154 0.000 0.875 20 D CB 2.269 43.225 40.800 0.260 0.000 1.175 20 D HN 0.067 nan 8.370 nan 0.000 0.440 21 V N 3.180 123.104 119.914 0.015 0.000 2.638 21 V HA 0.372 4.503 4.120 0.018 0.000 0.306 21 V C -0.055 176.090 176.094 0.086 0.000 1.052 21 V CA -0.862 61.458 62.300 0.034 0.000 0.885 21 V CB 2.108 33.926 31.823 -0.007 0.000 0.999 21 V HN 0.355 nan 8.190 nan 0.000 0.424 25 T N -0.506 114.107 114.554 0.099 0.000 2.742 25 T HA 0.514 4.874 4.350 0.018 0.000 0.282 25 T C -0.816 173.921 174.700 0.062 0.000 1.025 25 T CA -0.528 61.619 62.100 0.078 0.000 1.020 25 T CB 0.956 69.876 68.868 0.086 0.000 1.317 25 T HN 0.279 nan 8.240 nan 0.000 0.538 26 K N 1.490 121.921 120.400 0.051 0.000 2.440 26 K HA 0.074 4.404 4.320 0.018 0.000 0.270 26 K C 1.291 177.917 176.600 0.042 0.000 0.980 26 K CA 0.159 56.471 56.287 0.041 0.000 0.953 26 K CB 0.349 32.870 32.500 0.035 0.000 0.925 26 K HN 0.583 nan 8.250 nan 0.000 0.497 27 E N 1.866 122.087 120.200 0.034 0.000 2.150 27 E HA -0.200 4.161 4.350 0.018 0.000 0.193 27 E C 1.202 177.822 176.600 0.033 0.000 0.985 27 E CA 1.203 57.623 56.400 0.033 0.000 0.814 27 E CB 0.144 29.859 29.700 0.025 0.000 0.752 27 E HN 0.469 nan 8.360 nan 0.000 0.466 28 E N 0.124 120.341 120.200 0.029 0.000 2.267 28 E HA -0.143 4.218 4.350 0.018 0.000 0.197 28 E C 1.692 178.311 176.600 0.032 0.000 0.998 28 E CA 1.083 57.499 56.400 0.027 0.000 0.830 28 E CB 0.110 29.823 29.700 0.022 0.000 0.751 28 E HN 0.240 nan 8.360 nan 0.000 0.491 29 V N -4.416 115.522 119.914 0.040 0.000 3.214 29 V HA 0.607 4.737 4.120 0.018 0.000 0.330 29 V C 1.045 177.174 176.094 0.059 0.000 1.403 29 V CA 0.233 62.561 62.300 0.046 0.000 1.143 29 V CB 0.151 32.002 31.823 0.048 0.000 1.098 29 V HN 0.210 nan 8.190 nan 0.000 0.463 30 G N -0.915 107.920 108.800 0.058 0.000 2.184 30 G HA2 -0.063 3.907 3.960 0.018 0.000 0.206 30 G HA3 -0.063 3.907 3.960 0.018 0.000 0.206 30 G C 0.549 175.497 174.900 0.080 0.000 0.995 30 G CA -0.056 45.085 45.100 0.069 0.000 0.651 30 G HN 1.318 nan 8.290 nan 0.000 0.511 31 G N -0.791 108.053 108.800 0.074 0.000 2.532 31 G HA2 0.568 4.539 3.960 0.018 0.000 0.291 31 G HA3 0.568 4.539 3.960 0.018 0.000 0.291 31 G C 0.536 175.467 174.900 0.052 0.000 1.349 31 G CA -0.063 45.083 45.100 0.076 0.000 1.038 31 G HN 0.129 nan 8.290 nan 0.000 0.518 32 K N -0.452 119.975 120.400 0.045 0.000 2.447 32 K HA 0.146 4.477 4.320 0.018 0.000 0.205 32 K C 0.099 176.715 176.600 0.027 0.000 1.059 32 K CA -0.194 56.110 56.287 0.028 0.000 1.065 32 K CB 0.688 33.197 32.500 0.015 0.000 0.885 32 K HN 0.547 nan 8.250 nan 0.000 0.545 33 D N 1.304 121.725 120.400 0.035 0.000 2.697 33 D HA -0.216 4.435 4.640 0.018 0.000 0.235 33 D C 0.167 176.483 176.300 0.026 0.000 1.167 33 D CA 0.829 54.848 54.000 0.032 0.000 0.656 33 D CB -0.837 39.979 40.800 0.026 0.000 1.025 33 D HN 0.349 nan 8.370 nan 0.000 0.419 34 A N -0.666 122.172 122.820 0.030 0.000 2.431 34 A HA 0.699 5.029 4.320 0.018 0.000 0.239 34 A C 0.782 178.384 177.584 0.029 0.000 1.230 34 A CA 0.968 53.019 52.037 0.023 0.000 0.928 34 A CB 0.619 19.628 19.000 0.015 0.000 1.006 34 A HN 0.981 nan 8.150 nan 0.000 0.520 35 A N -0.498 122.345 122.820 0.039 0.000 2.586 35 A HA 0.699 5.030 4.320 0.018 0.000 0.290 35 A C -3.323 174.289 177.584 0.045 0.000 1.086 35 A CA -1.190 50.874 52.037 0.045 0.000 0.665 35 A CB 0.124 19.161 19.000 0.062 0.000 1.279 35 A HN -0.010 nan 8.150 nan 0.000 0.423 36 P HA 0.390 nan 4.420 nan 0.000 0.272 36 P C -0.691 176.635 177.300 0.044 0.000 1.230 36 P CA -0.364 62.757 63.100 0.035 0.000 0.788 36 P CB 0.347 32.061 31.700 0.022 0.000 0.949 37 R N 2.676 123.199 120.500 0.039 0.000 2.594 37 R HA 0.139 4.490 4.340 0.018 0.000 0.272 37 R C -1.685 174.629 176.300 0.024 0.000 1.074 37 R CA -2.225 53.899 56.100 0.040 0.000 1.105 37 R CB -1.400 28.923 30.300 0.038 0.000 1.008 37 R HN 0.361 nan 8.270 nan 0.000 0.472 38 P HA -0.163 nan 4.420 nan 0.000 0.216 38 P C 1.315 178.606 177.300 -0.014 0.000 1.153 38 P CA 0.871 63.963 63.100 -0.013 0.000 0.858 38 P CB 0.159 31.836 31.700 -0.038 0.000 0.789 39 L N -0.134 121.088 121.223 -0.002 0.000 2.141 39 L HA -0.140 4.210 4.340 0.018 0.000 0.209 39 L C 2.064 178.926 176.870 -0.015 0.000 1.094 39 L CA 1.807 56.646 54.840 -0.002 0.000 0.763 39 L CB -1.051 41.014 42.059 0.010 0.000 0.908 39 L HN -0.051 nan 8.230 nan 0.000 0.437 40 E N -0.682 119.518 120.200 0.000 0.000 2.118 40 E HA -0.236 4.125 4.350 0.018 0.000 0.195 40 E C 2.218 178.806 176.600 -0.021 0.000 0.992 40 E CA 1.456 57.855 56.400 -0.001 0.000 0.804 40 E CB -0.227 29.483 29.700 0.016 0.000 0.741 40 E HN 0.509 nan 8.360 nan 0.000 0.458 41 L N 0.425 121.635 121.223 -0.021 0.000 2.056 41 L HA -0.147 4.204 4.340 0.018 0.000 0.207 41 L C 2.486 179.326 176.870 -0.051 0.000 1.078 41 L CA 0.603 55.423 54.840 -0.033 0.000 0.749 41 L CB -0.481 41.562 42.059 -0.026 0.000 0.901 41 L HN 0.065 nan 8.230 nan 0.000 0.433 42 V N 0.507 120.388 119.914 -0.055 0.000 2.255 42 V HA -0.318 3.813 4.120 0.018 0.000 0.247 42 V C 2.441 178.471 176.094 -0.106 0.000 1.051 42 V CA 1.880 64.134 62.300 -0.077 0.000 1.018 42 V CB -0.422 31.360 31.823 -0.069 0.000 0.641 42 V HN 0.344 nan 8.190 nan 0.000 0.445 43 L N -0.672 120.484 121.223 -0.111 0.000 2.093 43 L HA -0.143 4.208 4.340 0.018 0.000 0.208 43 L C 2.637 179.446 176.870 -0.103 0.000 1.085 43 L CA 1.797 56.554 54.840 -0.138 0.000 0.755 43 L CB -0.938 41.036 42.059 -0.141 0.000 0.904 43 L HN 0.347 nan 8.230 nan 0.000 0.435 44 T N -0.233 114.275 114.554 -0.077 0.000 2.708 44 T HA -0.150 4.211 4.350 0.018 0.000 0.266 44 T C 1.850 176.502 174.700 -0.080 0.000 1.037 44 T CA 1.474 63.530 62.100 -0.073 0.000 1.146 44 T CB -0.584 68.251 68.868 -0.055 0.000 0.865 44 T HN 0.565 nan 8.240 nan 0.000 0.435 45 G N 1.522 110.277 108.800 -0.075 0.000 2.446 45 G HA2 -0.040 3.931 3.960 0.018 0.000 0.217 45 G HA3 -0.040 3.931 3.960 0.018 0.000 0.217 45 G C 0.762 175.616 174.900 -0.077 0.000 1.168 45 G CA 0.395 45.452 45.100 -0.072 0.000 0.771 45 G HN 0.396 nan 8.290 nan 0.000 0.551 49 C N 1.100 120.392 119.300 -0.013 0.000 2.413 49 C HA 0.034 4.505 4.460 0.018 0.000 0.276 49 C C 3.134 178.163 174.990 0.064 0.000 1.236 49 C CA 2.154 61.181 59.018 0.015 0.000 1.735 49 C CB -0.762 26.977 27.740 -0.002 0.000 2.031 49 C HN 0.563 nan 8.230 nan 0.000 0.474 50 T N -0.330 114.264 114.554 0.066 0.000 2.896 50 T HA 0.142 4.503 4.350 0.018 0.000 0.263 50 T C 1.056 175.897 174.700 0.234 0.000 1.050 50 T CA 1.306 63.494 62.100 0.148 0.000 1.140 50 T CB -0.559 68.411 68.868 0.170 0.000 0.877 50 T HN 0.580 nan 8.240 nan 0.000 0.457 54 V N 1.716 121.722 119.914 0.154 0.000 2.295 54 V HA -0.178 3.953 4.120 0.018 0.000 0.246 54 V C 2.560 178.682 176.094 0.048 0.000 1.049 54 V CA 1.690 64.035 62.300 0.074 0.000 1.024 54 V CB -0.391 31.502 31.823 0.116 0.000 0.648 54 V HN 0.077 nan 8.190 nan 0.000 0.447 55 V N 1.164 121.155 119.914 0.129 0.000 2.255 55 V HA -0.289 3.842 4.120 0.018 0.000 0.247 55 V C 2.737 178.878 176.094 0.078 0.000 1.051 55 V CA 2.544 64.909 62.300 0.108 0.000 1.018 55 V CB -1.049 30.879 31.823 0.175 0.000 0.641 55 V HN 0.780 nan 8.190 nan 0.000 0.445 56 S N 0.094 115.848 115.700 0.090 0.000 2.370 56 S HA -0.185 4.296 4.470 0.018 0.000 0.226 56 S C 1.945 176.584 174.600 0.064 0.000 1.033 56 S CA 1.883 60.129 58.200 0.076 0.000 1.011 56 S CB -0.711 62.541 63.200 0.087 0.000 0.852 56 S HN 0.537 nan 8.310 nan 0.000 0.457 57 I N 1.478 122.086 120.570 0.063 0.000 2.202 57 I HA -0.110 4.071 4.170 0.018 0.000 0.242 57 I C 2.435 178.560 176.117 0.014 0.000 1.091 57 I CA 1.134 62.456 61.300 0.037 0.000 1.368 57 I CB -0.394 37.609 38.000 0.005 0.000 1.058 57 I HN 0.253 nan 8.210 nan 0.000 0.410 58 L N 0.148 121.375 121.223 0.007 0.000 2.131 58 L HA -0.190 4.161 4.340 0.018 0.000 0.210 58 L C 2.731 179.619 176.870 0.030 0.000 1.092 58 L CA 1.124 55.971 54.840 0.012 0.000 0.759 58 L CB -0.577 41.494 42.059 0.019 0.000 0.903 58 L HN 0.213 nan 8.230 nan 0.000 0.435 59 R N 0.911 121.433 120.500 0.037 0.000 2.073 59 R HA -0.155 4.196 4.340 0.018 0.000 0.234 59 R C 1.452 177.770 176.300 0.029 0.000 1.134 59 R CA 1.098 57.221 56.100 0.037 0.000 0.952 59 R CB 0.025 30.349 30.300 0.040 0.000 0.850 59 R HN 0.150 nan 8.270 nan 0.000 0.433 63 V N -2.792 117.145 119.914 0.038 0.000 3.432 63 V HA 0.293 4.423 4.120 0.018 0.000 0.298 63 V C 1.391 177.578 176.094 0.155 0.000 1.464 63 V CA -0.200 62.144 62.300 0.073 0.000 1.046 63 V CB 0.051 31.891 31.823 0.029 0.000 0.887 63 V HN 0.323 nan 8.190 nan 0.000 0.441 64 I N 1.207 121.840 120.570 0.106 0.000 2.546 64 I HA -0.164 4.017 4.170 0.018 0.000 0.255 64 I C 2.084 178.243 176.117 0.071 0.000 1.163 64 I CA 1.642 62.998 61.300 0.094 0.000 1.457 64 I CB 0.042 38.076 38.000 0.057 0.000 1.092 64 I HN 0.327 nan 8.210 nan 0.000 0.434 65 D N 0.281 120.723 120.400 0.069 0.000 2.265 65 D HA -0.152 4.499 4.640 0.018 0.000 0.208 65 D C 1.055 177.398 176.300 0.071 0.000 0.977 65 D CA 0.772 54.805 54.000 0.055 0.000 0.871 65 D CB -0.157 40.671 40.800 0.046 0.000 0.925 65 D HN 0.602 nan 8.370 nan 0.000 0.485 69 D N -0.453 119.928 120.400 -0.032 0.000 2.655 69 D HA 0.385 5.036 4.640 0.018 0.000 0.229 69 D C -1.843 174.518 176.300 0.100 0.000 1.229 69 D CA -0.360 53.654 54.000 0.023 0.000 0.807 69 D CB 2.537 43.348 40.800 0.019 0.000 1.514 69 D HN -0.109 nan 8.370 nan 0.000 0.444 70 F N 2.210 122.091 119.950 -0.115 0.000 2.605 70 F HA 0.457 4.997 4.527 0.021 0.000 0.320 70 F C -1.467 174.213 175.800 -0.200 0.000 1.159 70 F CA -0.633 57.245 58.000 -0.203 0.000 0.999 70 F CB 1.258 40.179 39.000 -0.132 0.000 1.258 70 F HN 0.425 nan 8.300 nan 0.000 0.464 71 R N 5.770 125.914 120.500 -0.594 0.000 2.774 71 R HA 0.862 5.213 4.340 0.018 0.000 0.272 71 R C -2.088 173.766 176.300 -0.744 0.000 1.000 71 R CA -1.005 54.681 56.100 -0.691 0.000 0.906 71 R CB 2.244 32.343 30.300 -0.335 0.000 1.227 71 R HN 0.602 nan 8.270 nan 0.000 0.468 72 I N 1.096 121.285 120.570 -0.635 0.000 2.474 72 I HA 0.347 4.528 4.170 0.018 0.000 0.294 72 I C -0.425 175.491 176.117 -0.335 0.000 1.005 72 I CA -0.793 60.189 61.300 -0.530 0.000 1.113 72 I CB 2.237 39.905 38.000 -0.553 0.000 1.289 72 I HN 0.594 nan 8.210 nan 0.000 0.436 73 E N 5.969 126.005 120.200 -0.273 0.000 2.222 73 E HA 0.561 4.921 4.350 0.018 0.000 0.267 73 E C -1.163 175.364 176.600 -0.121 0.000 0.884 73 E CA -0.747 55.564 56.400 -0.149 0.000 0.764 73 E CB 3.428 33.076 29.700 -0.085 0.000 1.169 73 E HN 0.430 nan 8.360 nan 0.000 0.413 74 I N 1.805 122.350 120.570 -0.043 0.000 2.474 74 I HA 0.272 4.453 4.170 0.018 0.000 0.294 74 I C -1.108 175.092 176.117 0.138 0.000 1.005 74 I CA -0.441 60.877 61.300 0.030 0.000 1.113 74 I CB 1.183 39.197 38.000 0.023 0.000 1.289 74 I HN 0.512 nan 8.210 nan 0.000 0.436 75 E N 7.100 127.408 120.200 0.180 0.000 2.224 75 E HA 0.404 4.765 4.350 0.018 0.000 0.265 75 E C -1.863 174.875 176.600 0.230 0.000 0.878 75 E CA -0.556 55.929 56.400 0.142 0.000 0.759 75 E CB 2.021 31.794 29.700 0.121 0.000 1.164 75 E HN 0.500 nan 8.360 nan 0.000 0.414 76 Y N -0.237 120.137 120.300 0.123 0.000 2.609 76 Y HA 0.733 5.293 4.550 0.018 0.000 0.342 76 Y C -0.798 175.171 175.900 0.114 0.000 1.058 76 Y CA -1.249 56.961 58.100 0.183 0.000 1.055 76 Y CB 1.443 40.111 38.460 0.348 0.000 1.292 76 Y HN 0.136 nan 8.280 nan 0.000 0.476 77 E N 1.786 122.141 120.200 0.258 0.000 2.266 77 E HA 0.535 4.896 4.350 0.018 0.000 0.268 77 E C -1.558 175.105 176.600 0.105 0.000 0.879 77 E CA -0.874 55.586 56.400 0.099 0.000 0.762 77 E CB 2.858 32.587 29.700 0.048 0.000 1.199 77 E HN 0.774 nan 8.360 nan 0.000 0.422 78 R N 0.633 121.117 120.500 -0.026 0.000 2.584 78 R HA 0.317 4.668 4.340 0.018 0.000 0.276 78 R C -0.467 175.756 176.300 -0.127 0.000 1.046 78 R CA -0.397 55.585 56.100 -0.198 0.000 0.906 78 R CB 1.182 31.197 30.300 -0.474 0.000 1.215 78 R HN 0.695 nan 8.270 nan 0.000 0.449 79 T N 0.135 114.620 114.554 -0.115 0.000 2.795 79 T HA 0.194 4.555 4.350 0.018 0.000 0.314 79 T C 1.160 175.800 174.700 -0.100 0.000 1.069 79 T CA 0.392 62.443 62.100 -0.081 0.000 1.071 79 T CB 1.304 70.139 68.868 -0.054 0.000 0.988 79 T HN 0.766 nan 8.240 nan 0.000 0.543 80 E N -0.054 120.090 120.200 -0.094 0.000 2.201 80 E HA 0.315 4.676 4.350 0.018 0.000 0.193 80 E C 1.245 177.738 176.600 -0.178 0.000 0.957 80 E CA 0.754 57.083 56.400 -0.118 0.000 0.858 80 E CB -0.956 28.688 29.700 -0.092 0.000 0.816 80 E HN 1.161 nan 8.360 nan 0.000 0.475 81 E N 1.546 121.661 120.200 -0.141 0.000 2.343 81 E HA 0.408 4.769 4.350 0.018 0.000 0.269 81 E C -0.367 176.154 176.600 -0.131 0.000 1.047 81 E CA -0.596 55.709 56.400 -0.160 0.000 0.874 81 E CB -0.057 29.599 29.700 -0.074 0.000 1.033 81 E HN 0.557 nan 8.360 nan 0.000 0.409 82 H N 1.953 121.012 119.070 -0.019 0.000 2.732 82 H HA 0.270 4.837 4.556 0.018 0.000 0.351 82 H C -1.698 173.622 175.328 -0.013 0.000 1.090 82 H CA -1.636 54.401 56.048 -0.018 0.000 1.431 82 H CB 0.835 30.588 29.762 -0.014 0.000 1.447 82 H HN 0.497 nan 8.280 nan 0.000 0.582 83 P HA 0.199 nan 4.420 nan 0.000 0.276 83 P C -0.368 176.978 177.300 0.076 0.000 1.230 83 P CA -0.369 62.805 63.100 0.123 0.000 0.776 83 P CB 0.929 32.666 31.700 0.062 0.000 0.888 84 R N 2.653 123.200 120.500 0.078 0.000 2.267 84 R HA 0.455 4.806 4.340 0.018 0.000 0.319 84 R C 0.444 176.722 176.300 -0.036 0.000 1.067 84 R CA -0.354 55.736 56.100 -0.017 0.000 0.936 84 R CB 0.049 30.322 30.300 -0.045 0.000 1.006 84 R HN 0.569 nan 8.270 nan 0.000 0.452 85 I N -1.100 119.439 120.570 -0.053 0.000 2.646 85 I HA 0.464 4.644 4.170 0.018 0.000 0.299 85 I C -0.667 175.412 176.117 -0.063 0.000 1.036 85 I CA -1.221 60.080 61.300 0.001 0.000 1.074 85 I CB 1.416 39.448 38.000 0.052 0.000 1.258 85 I HN 0.245 nan 8.210 nan 0.000 0.430 86 F N 3.040 123.009 119.950 0.031 0.000 2.543 86 F HA 0.162 4.701 4.527 0.020 0.000 0.375 86 F C 1.819 177.651 175.800 0.053 0.000 1.075 86 F CA 0.418 58.450 58.000 0.052 0.000 1.225 86 F CB 1.132 40.152 39.000 0.033 0.000 1.099 86 F HN 0.724 nan 8.300 nan 0.000 0.561 87 T N -0.875 113.791 114.554 0.186 0.000 3.023 87 T HA 0.262 4.622 4.350 0.018 0.000 0.249 87 T C 0.392 175.181 174.700 0.149 0.000 1.050 87 T CA 0.014 62.193 62.100 0.132 0.000 1.088 87 T CB 0.174 69.084 68.868 0.070 0.000 0.946 87 T HN 0.401 nan 8.240 nan 0.000 0.480 88 K N 0.643 121.165 120.400 0.202 0.000 2.498 88 K HA 0.691 5.021 4.320 0.018 0.000 0.254 88 K C -1.993 174.772 176.600 0.275 0.000 0.933 88 K CA -0.799 55.603 56.287 0.191 0.000 0.806 88 K CB 3.303 35.882 32.500 0.133 0.000 1.301 88 K HN -0.039 nan 8.250 nan 0.000 0.432 89 V N 2.163 122.211 119.914 0.223 0.000 2.612 89 V HA 0.263 4.394 4.120 0.018 0.000 0.301 89 V C -1.402 174.820 176.094 0.213 0.000 1.059 89 V CA -0.845 61.583 62.300 0.212 0.000 0.886 89 V CB 1.599 33.473 31.823 0.085 0.000 1.007 89 V HN 0.787 nan 8.190 nan 0.000 0.426 90 H N 4.414 123.552 119.070 0.112 0.000 2.589 90 H HA 0.802 5.369 4.556 0.020 0.000 0.351 90 H C -1.446 173.927 175.328 0.075 0.000 1.074 90 H CA -0.468 55.639 56.048 0.099 0.000 1.203 90 H CB 1.680 31.486 29.762 0.074 0.000 1.558 90 H HN 0.581 nan 8.280 nan 0.000 0.522 91 L N 4.966 125.933 121.223 -0.426 0.000 2.341 91 L HA 0.466 4.816 4.340 0.018 0.000 0.278 91 L C -0.495 176.127 176.870 -0.413 0.000 1.005 91 L CA -0.718 53.915 54.840 -0.345 0.000 0.818 91 L CB 1.738 43.626 42.059 -0.286 0.000 1.259 91 L HN 0.532 nan 8.230 nan 0.000 0.418 92 K N 3.218 123.443 120.400 -0.292 0.000 2.235 92 K HA 0.462 4.793 4.320 0.018 0.000 0.266 92 K C -1.550 174.905 176.600 -0.241 0.000 0.980 92 K CA -0.616 55.596 56.287 -0.124 0.000 0.849 92 K CB 1.452 33.942 32.500 -0.015 0.000 1.098 92 K HN 0.294 nan 8.250 nan 0.000 0.445 93 Y N 3.032 123.329 120.300 -0.004 0.000 2.369 93 Y HA 0.354 4.915 4.550 0.018 0.000 0.337 93 Y C -0.016 175.776 175.900 -0.180 0.000 0.961 93 Y CA -0.681 57.403 58.100 -0.027 0.000 1.186 93 Y CB 0.651 39.221 38.460 0.184 0.000 1.139 93 Y HN 0.333 nan 8.280 nan 0.000 0.494 94 I N 5.006 125.443 120.570 -0.222 0.000 2.382 94 I HA 0.389 4.570 4.170 0.018 0.000 0.286 94 I C -1.064 174.939 176.117 -0.190 0.000 1.002 94 I CA -0.507 60.709 61.300 -0.140 0.000 1.135 94 I CB 0.906 38.859 38.000 -0.077 0.000 1.288 94 I HN 0.339 nan 8.210 nan 0.000 0.448 95 F N 4.740 124.806 119.950 0.193 0.000 2.546 95 F HA 0.536 5.072 4.527 0.015 0.000 0.320 95 F C 0.108 176.044 175.800 0.226 0.000 1.076 95 F CA -0.854 57.284 58.000 0.231 0.000 0.928 95 F CB 1.833 41.050 39.000 0.362 0.000 1.189 95 F HN 0.255 nan 8.300 nan 0.000 0.465 96 K N 3.230 123.790 120.400 0.268 0.000 2.483 96 K HA 0.526 4.857 4.320 0.018 0.000 0.256 96 K C -1.844 174.797 176.600 0.068 0.000 0.961 96 K CA -0.291 56.122 56.287 0.209 0.000 0.873 96 K CB 0.683 33.254 32.500 0.119 0.000 1.107 96 K HN 0.503 nan 8.250 nan 0.000 0.432 97 F N 1.473 121.532 119.950 0.182 0.000 2.432 97 F HA 0.198 4.731 4.527 0.010 0.000 0.329 97 F C 0.505 176.343 175.800 0.064 0.000 1.076 97 F CA -0.575 57.489 58.000 0.106 0.000 1.018 97 F CB 1.280 40.312 39.000 0.054 0.000 1.201 97 F HN 0.515 nan 8.300 nan 0.000 0.489 98 D N 1.556 122.103 120.400 0.244 0.000 2.338 98 D HA 0.444 5.095 4.640 0.018 0.000 0.255 98 D C 0.412 176.791 176.300 0.133 0.000 1.237 98 D CA 1.206 55.294 54.000 0.147 0.000 0.883 98 D CB 0.220 41.082 40.800 0.103 0.000 1.087 98 D HN 0.822 nan 8.370 nan 0.000 0.485 99 G N 3.563 112.417 108.800 0.089 0.000 2.681 99 G HA2 -0.214 3.757 3.960 0.018 0.000 0.220 99 G HA3 -0.214 3.757 3.960 0.018 0.000 0.220 99 G C -0.292 174.611 174.900 0.004 0.000 1.353 99 G CA -0.275 44.848 45.100 0.039 0.000 0.872 99 G HN 0.676 nan 8.290 nan 0.000 0.557 100 E N 1.466 121.633 120.200 -0.055 0.000 2.417 100 E HA 0.453 4.813 4.350 0.018 0.000 0.261 100 E C -1.703 174.748 176.600 -0.248 0.000 1.000 100 E CA -0.618 55.700 56.400 -0.136 0.000 0.919 100 E CB 0.390 30.009 29.700 -0.134 0.000 0.955 100 E HN 0.401 nan 8.360 nan 0.000 0.455 101 P HA 0.112 nan 4.420 nan 0.000 0.271 101 P C -2.434 174.427 177.300 -0.733 0.000 1.218 101 P CA -1.309 61.322 63.100 -0.783 0.000 0.780 101 P CB 0.239 31.365 31.700 -0.957 0.000 0.901 102 P HA 0.130 nan 4.420 nan 0.000 0.237 102 P C 0.221 177.254 177.300 -0.446 0.000 1.788 102 P CA 0.007 62.794 63.100 -0.522 0.000 1.061 102 P CB 0.122 31.556 31.700 -0.444 0.000 1.967 103 K N 0.656 120.820 120.400 -0.392 0.000 2.057 103 K HA -0.128 4.203 4.320 0.018 0.000 0.207 103 K C 1.213 177.725 176.600 -0.147 0.000 1.049 103 K CA 1.301 57.433 56.287 -0.259 0.000 0.931 103 K CB -0.091 32.260 32.500 -0.248 0.000 0.714 103 K HN 0.249 nan 8.250 nan 0.000 0.440 104 D N 1.059 121.372 120.400 -0.145 0.000 2.123 104 D HA -0.140 4.511 4.640 0.018 0.000 0.196 104 D C 1.706 177.938 176.300 -0.112 0.000 0.992 104 D CA 1.272 55.209 54.000 -0.104 0.000 0.833 104 D CB 0.011 40.755 40.800 -0.093 0.000 0.954 104 D HN 0.191 nan 8.370 nan 0.000 0.455 105 K N 0.318 120.632 120.400 -0.144 0.000 2.057 105 K HA -0.047 4.284 4.320 0.018 0.000 0.206 105 K C 2.234 178.741 176.600 -0.155 0.000 1.050 105 K CA 0.511 56.716 56.287 -0.136 0.000 0.935 105 K CB -0.079 32.340 32.500 -0.135 0.000 0.715 105 K HN -0.008 nan 8.250 nan 0.000 0.439 106 V N 1.967 121.756 119.914 -0.209 0.000 2.295 106 V HA -0.249 3.882 4.120 0.018 0.000 0.246 106 V C 1.997 177.981 176.094 -0.183 0.000 1.049 106 V CA 1.812 63.952 62.300 -0.267 0.000 1.024 106 V CB -0.446 31.138 31.823 -0.398 0.000 0.648 106 V HN 0.335 nan 8.190 nan 0.000 0.447 107 E N -0.076 120.059 120.200 -0.108 0.000 2.085 107 E HA -0.291 4.070 4.350 0.018 0.000 0.194 107 E C 2.236 178.786 176.600 -0.083 0.000 0.994 107 E CA 1.502 57.867 56.400 -0.058 0.000 0.801 107 E CB -0.175 29.513 29.700 -0.020 0.000 0.743 107 E HN 0.352 nan 8.360 nan 0.000 0.453 108 K N 1.129 121.471 120.400 -0.096 0.000 2.057 108 K HA -0.078 4.252 4.320 0.018 0.000 0.207 108 K C 1.825 178.337 176.600 -0.148 0.000 1.049 108 K CA 1.468 57.694 56.287 -0.103 0.000 0.931 108 K CB -0.462 31.986 32.500 -0.086 0.000 0.714 108 K HN 0.103 nan 8.250 nan 0.000 0.440 109 A N 0.035 122.760 122.820 -0.158 0.000 1.902 109 A HA -0.097 4.234 4.320 0.018 0.000 0.217 109 A C 2.338 179.767 177.584 -0.257 0.000 1.181 109 A CA 1.884 53.811 52.037 -0.183 0.000 0.623 109 A CB -0.759 18.156 19.000 -0.142 0.000 0.818 109 A HN 0.118 nan 8.150 nan 0.000 0.443 110 V N 0.295 120.037 119.914 -0.287 0.000 2.358 110 V HA -0.270 3.861 4.120 0.018 0.000 0.246 110 V C 2.758 178.592 176.094 -0.434 0.000 1.047 110 V CA 2.132 64.147 62.300 -0.474 0.000 1.035 110 V CB -0.760 30.719 31.823 -0.572 0.000 0.658 110 V HN 0.764 nan 8.190 nan 0.000 0.452 111 Q N -0.066 119.589 119.800 -0.242 0.000 2.084 111 Q HA -0.203 4.148 4.340 0.018 0.000 0.202 111 Q C 2.291 178.152 176.000 -0.232 0.000 0.978 111 Q CA 1.870 57.580 55.803 -0.154 0.000 0.844 111 Q CB -0.200 28.512 28.738 -0.044 0.000 0.898 111 Q HN 0.609 nan 8.270 nan 0.000 0.426 112 L N 0.335 121.377 121.223 -0.303 0.000 1.971 112 L HA -0.232 4.119 4.340 0.018 0.000 0.215 112 L C 2.822 179.266 176.870 -0.710 0.000 1.072 112 L CA 1.646 56.189 54.840 -0.494 0.000 0.758 112 L CB -0.746 40.970 42.059 -0.572 0.000 0.889 112 L HN 0.263 nan 8.230 nan 0.000 0.433 113 S N -1.187 114.146 115.700 -0.611 0.000 2.365 113 S HA -0.236 4.245 4.470 0.018 0.000 0.225 113 S C 2.010 176.483 174.600 -0.211 0.000 1.039 113 S CA 1.440 59.417 58.200 -0.371 0.000 1.033 113 S CB -0.058 63.029 63.200 -0.188 0.000 0.887 113 S HN 0.373 nan 8.310 nan 0.000 0.447 114 Q N -0.130 119.490 119.800 -0.300 0.000 2.096 114 Q HA 0.060 4.411 4.340 0.018 0.000 0.197 114 Q C 1.916 177.855 176.000 -0.101 0.000 0.964 114 Q CA 1.022 56.667 55.803 -0.264 0.000 0.838 114 Q CB -0.126 28.212 28.738 -0.666 0.000 0.906 114 Q HN 0.618 nan 8.270 nan 0.000 0.444 115 E N -0.449 119.697 120.200 -0.090 0.000 2.372 115 E HA 0.042 4.403 4.350 0.018 0.000 0.201 115 E C 1.506 178.109 176.600 0.006 0.000 0.938 115 E CA 0.210 56.606 56.400 -0.007 0.000 0.944 115 E CB 0.600 30.312 29.700 0.021 0.000 0.937 115 E HN 0.176 nan 8.360 nan 0.000 0.495 116 K N -0.092 120.294 120.400 -0.022 0.000 2.225 116 K HA 0.023 4.354 4.320 0.018 0.000 0.204 116 K C 1.646 178.394 176.600 0.246 0.000 1.047 116 K CA 0.266 56.600 56.287 0.079 0.000 0.970 116 K CB 0.235 32.765 32.500 0.049 0.000 0.939 116 K HN -0.083 nan 8.250 nan 0.000 0.472 117 Y N 0.626 120.918 120.300 -0.014 0.000 2.395 117 Y HA 0.027 4.583 4.550 0.008 0.000 0.293 117 Y C 1.125 177.017 175.900 -0.012 0.000 1.123 117 Y CA -0.563 57.530 58.100 -0.011 0.000 1.227 117 Y CB -0.859 37.592 38.460 -0.015 0.000 1.012 117 Y HN 0.189 nan 8.280 nan 0.000 0.552 118 C N 0.951 120.331 119.300 0.133 0.000 4.114 118 C HA -0.229 4.242 4.460 0.018 0.000 0.300 118 C C 2.169 177.194 174.990 0.058 0.000 1.423 118 C CA 0.498 59.555 59.018 0.066 0.000 2.034 118 C CB -2.827 24.947 27.740 0.057 0.000 1.299 118 C HN 0.490 nan 8.230 nan 0.000 0.727 119 S N -0.691 115.056 115.700 0.078 0.000 2.419 119 S HA -0.098 4.383 4.470 0.018 0.000 0.233 119 S C 1.721 176.329 174.600 0.014 0.000 1.016 119 S CA 1.769 60.008 58.200 0.065 0.000 0.974 119 S CB 0.114 63.377 63.200 0.105 0.000 0.786 119 S HN 0.714 nan 8.310 nan 0.000 0.492 120 V N 1.001 120.914 119.914 -0.002 0.000 2.627 120 V HA -0.001 4.130 4.120 0.018 0.000 0.239 120 V C 2.385 178.457 176.094 -0.036 0.000 1.077 120 V CA 1.340 63.619 62.300 -0.035 0.000 1.103 120 V CB -0.623 31.175 31.823 -0.041 0.000 0.802 120 V HN 0.594 nan 8.190 nan 0.000 0.482 121 S N 1.631 117.324 115.700 -0.010 0.000 2.447 121 S HA -0.059 4.421 4.470 0.018 0.000 0.233 121 S C 1.913 176.512 174.600 -0.002 0.000 1.006 121 S CA 1.222 59.421 58.200 -0.002 0.000 0.957 121 S CB -0.397 62.818 63.200 0.024 0.000 0.773 121 S HN 0.535 nan 8.310 nan 0.000 0.507 122 A N 1.017 123.839 122.820 0.002 0.000 2.119 122 A HA 0.324 4.655 4.320 0.018 0.000 0.217 122 A C 2.006 179.583 177.584 -0.012 0.000 1.153 122 A CA 0.805 52.844 52.037 0.004 0.000 0.692 122 A CB -0.470 18.539 19.000 0.014 0.000 0.799 122 A HN 0.627 nan 8.150 nan 0.000 0.458 123 I N -1.830 118.723 120.570 -0.030 0.000 3.194 123 I HA 0.161 4.341 4.170 0.018 0.000 0.271 123 I C 0.277 176.357 176.117 -0.063 0.000 1.150 123 I CA 0.029 61.301 61.300 -0.046 0.000 1.440 123 I CB 0.185 38.148 38.000 -0.061 0.000 1.276 123 I HN 0.242 nan 8.210 nan 0.000 0.457 124 L N 2.549 123.718 121.223 -0.089 0.000 2.264 124 L HA 0.315 4.665 4.340 0.018 0.000 0.289 124 L C -0.077 176.741 176.870 -0.087 0.000 1.044 124 L CA -0.199 54.558 54.840 -0.139 0.000 0.807 124 L CB 0.508 42.413 42.059 -0.257 0.000 1.192 124 L HN -0.028 nan 8.230 nan 0.000 0.425 125 K N 4.569 124.945 120.400 -0.040 0.000 2.368 125 K HA 0.325 4.656 4.320 0.018 0.000 0.282 125 K C -0.840 175.793 176.600 0.054 0.000 1.035 125 K CA -0.099 56.199 56.287 0.017 0.000 0.973 125 K CB 0.659 33.187 32.500 0.046 0.000 0.957 125 K HN 0.652 nan 8.250 nan 0.000 0.474 126 C N 2.073 121.413 119.300 0.067 0.000 2.880 126 C HA 0.218 4.689 4.460 0.018 0.000 0.320 126 C C 1.202 176.248 174.990 0.094 0.000 1.176 126 C CA -0.549 58.537 59.018 0.113 0.000 1.390 126 C CB 1.257 29.050 27.740 0.088 0.000 1.846 126 C HN 0.965 nan 8.230 nan 0.000 0.478 127 S N 2.143 117.906 115.700 0.104 0.000 2.631 127 S HA 0.256 4.737 4.470 0.018 0.000 0.217 127 S C 0.292 174.933 174.600 0.068 0.000 0.958 127 S CA 0.376 58.621 58.200 0.075 0.000 0.920 127 S CB -0.433 62.807 63.200 0.067 0.000 0.776 127 S HN 1.336 nan 8.310 nan 0.000 0.517 128 S N 0.067 115.814 115.700 0.078 0.000 2.627 128 S HA 0.557 5.038 4.470 0.018 0.000 0.283 128 S C -0.871 173.775 174.600 0.075 0.000 1.127 128 S CA -1.055 57.187 58.200 0.071 0.000 0.863 128 S CB 1.393 64.637 63.200 0.074 0.000 1.121 128 S HN 0.295 nan 8.310 nan 0.000 0.479 129 K N 1.207 121.650 120.400 0.070 0.000 2.448 129 K HA 0.256 4.587 4.320 0.018 0.000 0.278 129 K C -0.529 176.133 176.600 0.104 0.000 1.009 129 K CA -0.419 55.915 56.287 0.079 0.000 0.995 129 K CB 0.254 32.797 32.500 0.073 0.000 0.917 129 K HN 0.538 nan 8.250 nan 0.000 0.481 130 V N 4.634 124.615 119.914 0.111 0.000 2.599 130 V HA -0.026 4.105 4.120 0.018 0.000 0.300 130 V C 0.612 176.829 176.094 0.205 0.000 1.034 130 V CA 0.213 62.595 62.300 0.138 0.000 1.115 130 V CB 0.617 32.504 31.823 0.106 0.000 0.934 130 V HN 1.001 nan 8.190 nan 0.000 0.485 131 T N 3.317 118.006 114.554 0.225 0.000 2.945 131 T HA 0.838 5.199 4.350 0.018 0.000 0.286 131 T C -0.809 174.013 174.700 0.204 0.000 1.025 131 T CA -0.625 61.613 62.100 0.231 0.000 1.039 131 T CB 1.928 70.970 68.868 0.290 0.000 1.068 131 T HN 0.707 nan 8.240 nan 0.000 0.497 132 Y N -1.577 118.730 120.300 0.012 0.000 2.670 132 Y HA 0.800 5.362 4.550 0.020 0.000 0.334 132 Y C -0.953 174.977 175.900 0.051 0.000 1.185 132 Y CA -1.344 56.684 58.100 -0.120 0.000 1.053 132 Y CB 1.137 39.685 38.460 0.148 0.000 1.298 132 Y HN 1.040 nan 8.280 nan 0.000 0.459 133 E N 1.001 121.342 120.200 0.236 0.000 2.430 133 E HA 0.726 5.087 4.350 0.018 0.000 0.279 133 E C -2.012 174.772 176.600 0.305 0.000 1.003 133 E CA -1.085 55.446 56.400 0.218 0.000 0.801 133 E CB 2.984 32.816 29.700 0.220 0.000 1.313 133 E HN 0.669 nan 8.360 nan 0.000 0.459 134 I N 1.534 122.221 120.570 0.196 0.000 2.436 134 I HA 0.403 4.584 4.170 0.018 0.000 0.289 134 I C -1.035 175.059 176.117 -0.038 0.000 1.010 134 I CA -1.174 60.213 61.300 0.145 0.000 1.098 134 I CB 1.990 40.038 38.000 0.080 0.000 1.266 134 I HN 0.321 nan 8.210 nan 0.000 0.434 135 V N 6.508 126.381 119.914 -0.068 0.000 2.540 135 V HA 0.415 4.546 4.120 0.018 0.000 0.302 135 V C -1.098 174.892 176.094 -0.173 0.000 1.035 135 V CA -0.754 61.497 62.300 -0.082 0.000 0.873 135 V CB 1.776 33.622 31.823 0.039 0.000 0.992 135 V HN 0.390 nan 8.190 nan 0.000 0.428 136 Y N 2.013 122.465 120.300 0.253 0.000 2.331 136 Y HA 0.588 5.147 4.550 0.015 0.000 0.338 136 Y C 0.445 176.456 175.900 0.185 0.000 0.992 136 Y CA -0.721 57.536 58.100 0.262 0.000 1.121 136 Y CB 1.331 39.913 38.460 0.202 0.000 1.184 136 Y HN 0.588 nan 8.280 nan 0.000 0.469 137 E N 1.832 122.220 120.200 0.313 0.000 2.221 137 E HA 0.355 4.716 4.350 0.018 0.000 0.268 137 E C -0.814 175.902 176.600 0.194 0.000 0.933 137 E CA -1.073 55.448 56.400 0.202 0.000 0.809 137 E CB 1.402 31.188 29.700 0.143 0.000 1.190 137 E HN 0.570 nan 8.360 nan 0.000 0.406 138 N N 0.000 118.783 118.700 0.138 0.000 1.763 138 N HA 0.000 4.751 4.740 0.018 0.000 0.220 138 N CA 0.000 53.119 53.050 0.115 0.000 0.885 138 N CB 0.000 38.540 38.487 0.089 0.000 1.341 138 N HN 0.000 nan 8.380 nan 0.000 0.667