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 2dd5_1_G DATA FIRST_RESID 7 DATA SEQUENCE KPVWDRTHHA KMATGIGDPQ CFKGMAGKSK FNVGDRVRIK DLPDLFYTRT DATA SEQUENCE MTYTRGATGT IVRLVYESPA AEDEAFGNEE NVEWFYSIVF AQKDLWPEYS DATA SEQUENCE DTFANDTLET EIPERYLEKA 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.525 176.600 -0.124 0.000 0.988 7 K CA 0.000 56.249 56.287 -0.062 0.000 0.838 7 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 8 P HA 0.129 nan 4.420 nan 0.000 0.262 8 P C -0.866 176.126 177.300 -0.513 0.000 1.182 8 P CA 0.126 62.995 63.100 -0.385 0.000 0.761 8 P CB 0.552 32.011 31.700 -0.402 0.000 0.795 9 V N 3.573 123.123 119.914 -0.608 0.000 2.495 9 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 9 V C -0.749 174.977 176.094 -0.613 0.000 1.031 9 V CA -0.591 61.429 62.300 -0.466 0.000 0.871 9 V CB 1.364 33.060 31.823 -0.211 0.000 0.988 9 V HN 0.575 nan 8.190 nan 0.000 0.432 10 W N 1.988 123.290 121.300 0.004 0.000 2.478 10 W HA 0.426 5.086 4.660 -0.000 0.000 0.318 10 W C 0.276 176.804 176.519 0.015 0.000 1.062 10 W CA -0.625 56.723 57.345 0.005 0.000 1.210 10 W CB 0.801 30.262 29.460 0.002 0.000 1.325 10 W HN 0.468 nan 8.180 nan 0.000 0.496 11 D N 3.448 123.979 120.400 0.218 0.000 2.455 11 D HA 0.043 4.683 4.640 -0.000 0.000 0.234 11 D C 1.059 177.471 176.300 0.187 0.000 1.224 11 D CA 0.222 54.317 54.000 0.159 0.000 0.999 11 D CB 0.440 41.316 40.800 0.126 0.000 1.072 11 D HN 0.439 nan 8.370 nan 0.000 0.514 12 R N 0.695 121.293 120.500 0.163 0.000 2.316 12 R HA -0.043 4.297 4.340 -0.000 0.000 0.202 12 R C 1.752 178.124 176.300 0.120 0.000 1.029 12 R CA 1.071 57.252 56.100 0.135 0.000 1.018 12 R CB 0.231 30.594 30.300 0.106 0.000 0.888 12 R HN 0.391 nan 8.270 nan 0.000 0.471 13 T N -3.312 111.315 114.554 0.121 0.000 3.022 13 T HA -0.022 4.328 4.350 -0.000 0.000 0.250 13 T C 1.668 176.426 174.700 0.097 0.000 1.060 13 T CA -0.008 62.145 62.100 0.089 0.000 1.013 13 T CB -0.049 68.854 68.868 0.057 0.000 0.982 13 T HN 0.230 nan 8.240 nan 0.000 0.508 14 H N 1.277 120.389 119.070 0.070 0.000 2.289 14 H HA -0.232 4.324 4.556 -0.000 0.000 0.296 14 H C 2.209 177.578 175.328 0.068 0.000 1.091 14 H CA 2.471 58.559 56.048 0.067 0.000 1.274 14 H CB -0.526 29.290 29.762 0.091 0.000 1.364 14 H HN 0.584 nan 8.280 nan 0.000 0.490 15 H N 0.366 119.453 119.070 0.027 0.000 2.321 15 H HA -0.038 4.518 4.556 -0.000 0.000 0.300 15 H C 2.338 177.588 175.328 -0.131 0.000 1.087 15 H CA 2.301 58.319 56.048 -0.049 0.000 1.319 15 H CB -0.477 29.322 29.762 0.062 0.000 1.379 15 H HN 0.446 nan 8.280 nan 0.000 0.501 16 A N 0.897 123.663 122.820 -0.090 0.000 1.877 16 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 16 A C 2.259 179.728 177.584 -0.193 0.000 1.186 16 A CA 1.916 53.867 52.037 -0.143 0.000 0.620 16 A CB -0.431 18.547 19.000 -0.037 0.000 0.822 16 A HN 0.510 nan 8.150 nan 0.000 0.443 17 K N -1.147 119.152 120.400 -0.169 0.000 2.209 17 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 17 K C 2.076 178.536 176.600 -0.233 0.000 1.048 17 K CA 1.561 57.748 56.287 -0.166 0.000 0.940 17 K CB -0.222 32.204 32.500 -0.123 0.000 0.729 17 K HN 0.691 nan 8.250 nan 0.000 0.451 18 M N -0.420 118.969 119.600 -0.352 0.000 2.287 18 M HA 0.014 4.494 4.480 -0.000 0.000 0.266 18 M C 1.781 177.849 176.300 -0.386 0.000 1.079 18 M CA 1.303 56.372 55.300 -0.386 0.000 1.146 18 M CB 0.240 32.528 32.600 -0.520 0.000 1.374 18 M HN 0.075 nan 8.290 nan 0.000 0.435 19 A N -0.313 122.232 122.820 -0.459 0.000 2.197 19 A HA 0.205 4.525 4.320 -0.000 0.000 0.210 19 A C 0.841 178.259 177.584 -0.276 0.000 1.180 19 A CA 0.102 51.885 52.037 -0.423 0.000 0.846 19 A CB -0.474 18.166 19.000 -0.600 0.000 0.884 19 A HN 0.413 nan 8.150 nan 0.000 0.487 20 T N 0.772 115.189 114.554 -0.228 0.000 2.866 20 T HA 0.371 4.721 4.350 -0.000 0.000 0.293 20 T C 1.433 176.057 174.700 -0.125 0.000 1.005 20 T CA 1.327 63.337 62.100 -0.149 0.000 1.162 20 T CB 0.401 69.199 68.868 -0.117 0.000 0.968 20 T HN 1.356 nan 8.240 nan 0.000 0.530 21 G N 2.724 111.464 108.800 -0.100 0.000 2.184 21 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 21 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 21 G C 0.698 175.544 174.900 -0.090 0.000 0.975 21 G CA 0.305 45.356 45.100 -0.082 0.000 0.642 21 G HN 0.630 nan 8.290 nan 0.000 0.536 22 I N -0.277 120.221 120.570 -0.119 0.000 3.739 22 I HA 0.458 4.628 4.170 -0.000 0.000 0.272 22 I C 1.569 177.608 176.117 -0.130 0.000 1.167 22 I CA 1.732 62.956 61.300 -0.126 0.000 1.386 22 I CB -0.766 37.136 38.000 -0.164 0.000 1.490 22 I HN 1.422 nan 8.210 nan 0.000 0.452 23 G N 1.959 110.664 108.800 -0.159 0.000 2.612 23 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 23 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 23 G C -1.305 173.487 174.900 -0.181 0.000 1.274 23 G CA -0.498 44.517 45.100 -0.141 0.000 0.849 23 G HN 0.238 nan 8.290 nan 0.000 0.595 24 D N 0.276 120.599 120.400 -0.129 0.000 2.505 24 D HA 0.639 5.279 4.640 -0.000 0.000 0.249 24 D C -0.755 175.468 176.300 -0.129 0.000 1.082 24 D CA -1.747 52.194 54.000 -0.100 0.000 0.839 24 D CB 1.940 42.765 40.800 0.041 0.000 1.317 24 D HN 0.207 nan 8.370 nan 0.000 0.497 25 P HA 0.048 nan 4.420 nan 0.000 0.253 25 P C 0.608 177.871 177.300 -0.061 0.000 1.260 25 P CA 0.196 63.257 63.100 -0.064 0.000 0.800 25 P CB 0.705 32.213 31.700 -0.319 0.000 1.162 26 Q N 0.320 120.048 119.800 -0.121 0.000 2.152 26 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 26 Q C 2.300 178.200 176.000 -0.168 0.000 0.985 26 Q CA 2.203 57.942 55.803 -0.106 0.000 0.863 26 Q CB -1.433 27.246 28.738 -0.098 0.000 0.904 26 Q HN 0.533 nan 8.270 nan 0.000 0.422 27 C N -1.370 117.734 119.300 -0.327 0.000 2.430 27 C HA 0.009 4.469 4.460 -0.000 0.000 0.288 27 C C 1.493 176.180 174.990 -0.505 0.000 1.448 27 C CA -0.259 58.477 59.018 -0.470 0.000 1.784 27 C CB -1.395 25.945 27.740 -0.667 0.000 1.776 27 C HN 0.258 nan 8.230 nan 0.000 0.547 28 F N 0.755 120.655 119.950 -0.084 0.000 2.678 28 F HA 0.347 4.874 4.527 -0.000 0.000 0.305 28 F C 1.245 176.978 175.800 -0.113 0.000 1.090 28 F CA -0.664 57.288 58.000 -0.080 0.000 1.272 28 F CB -0.390 38.563 39.000 -0.078 0.000 1.060 28 F HN 0.078 nan 8.300 nan 0.000 0.576 29 K N 0.591 120.999 120.400 0.014 0.000 2.511 29 K HA 0.237 4.557 4.320 -0.000 0.000 0.280 29 K C 1.415 177.998 176.600 -0.028 0.000 1.008 29 K CA 1.194 57.460 56.287 -0.035 0.000 1.050 29 K CB 0.058 32.545 32.500 -0.021 0.000 0.889 29 K HN 0.444 nan 8.250 nan 0.000 0.484 30 G N 3.752 112.515 108.800 -0.061 0.000 2.212 30 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.266 30 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.266 30 G C 0.720 175.619 174.900 -0.002 0.000 0.978 30 G CA 0.659 45.758 45.100 -0.001 0.000 0.632 30 G HN 0.664 nan 8.290 nan 0.000 0.537 31 M N 0.278 119.865 119.600 -0.022 0.000 2.562 31 M HA 0.309 4.789 4.480 -0.000 0.000 0.257 31 M C 2.600 178.891 176.300 -0.014 0.000 1.099 31 M CA 1.302 56.610 55.300 0.014 0.000 1.099 31 M CB 0.122 32.770 32.600 0.079 0.000 1.427 31 M HN 0.450 nan 8.290 nan 0.000 0.489 32 A N 0.363 123.119 122.820 -0.108 0.000 2.132 32 A HA 0.470 4.790 4.320 -0.000 0.000 0.213 32 A C 1.392 179.035 177.584 0.098 0.000 1.154 32 A CA 0.823 52.810 52.037 -0.084 0.000 0.753 32 A CB -0.436 18.325 19.000 -0.399 0.000 0.826 32 A HN 0.534 nan 8.150 nan 0.000 0.469 33 G N -0.245 108.638 108.800 0.139 0.000 2.542 33 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.235 33 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.235 33 G C -0.007 175.112 174.900 0.365 0.000 1.286 33 G CA 0.030 45.251 45.100 0.202 0.000 0.904 33 G HN 0.663 nan 8.290 nan 0.000 0.577 34 K N 0.856 121.401 120.400 0.240 0.000 2.368 34 K HA 0.466 4.786 4.320 -0.000 0.000 0.282 34 K C 1.123 177.822 176.600 0.165 0.000 1.035 34 K CA 0.450 56.843 56.287 0.177 0.000 0.973 34 K CB 0.224 32.766 32.500 0.070 0.000 0.957 34 K HN 1.038 nan 8.250 nan 0.000 0.474 35 S N 3.078 118.730 115.700 -0.079 0.000 2.565 35 S HA 0.068 4.538 4.470 -0.000 0.000 0.276 35 S C 0.899 175.432 174.600 -0.112 0.000 1.326 35 S CA -0.470 57.570 58.200 -0.267 0.000 1.045 35 S CB 1.619 64.286 63.200 -0.887 0.000 0.918 35 S HN 0.817 nan 8.310 nan 0.000 0.505 36 K N 1.237 121.595 120.400 -0.069 0.000 2.217 36 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 36 K C -0.709 175.465 176.600 -0.710 0.000 1.051 36 K CA 0.738 56.777 56.287 -0.413 0.000 0.952 36 K CB 0.009 32.172 32.500 -0.562 0.000 0.736 36 K HN 0.675 nan 8.250 nan 0.000 0.453 37 F N -0.580 119.363 119.950 -0.012 0.000 2.611 37 F HA 0.381 4.908 4.527 -0.000 0.000 0.324 37 F C -0.481 175.317 175.800 -0.003 0.000 1.061 37 F CA -1.133 56.806 58.000 -0.101 0.000 0.954 37 F CB 1.676 40.451 39.000 -0.376 0.000 1.301 37 F HN -0.175 nan 8.300 nan 0.000 0.482 38 N N -1.256 117.542 118.700 0.164 0.000 2.509 38 N HA 0.572 5.312 4.740 -0.000 0.000 0.280 38 N C -1.661 173.885 175.510 0.059 0.000 1.306 38 N CA -0.890 52.204 53.050 0.074 0.000 0.782 38 N CB 1.776 40.266 38.487 0.004 0.000 1.493 38 N HN 0.213 nan 8.380 nan 0.000 0.498 39 V N 1.039 120.971 119.914 0.029 0.000 2.644 39 V HA 0.207 4.327 4.120 -0.000 0.000 0.305 39 V C 1.470 177.560 176.094 -0.007 0.000 1.053 39 V CA 1.926 64.234 62.300 0.012 0.000 1.186 39 V CB -0.020 31.803 31.823 -0.000 0.000 0.895 39 V HN 1.047 nan 8.190 nan 0.000 0.490 40 G N 3.716 112.501 108.800 -0.026 0.000 2.232 40 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.226 40 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.226 40 G C -0.046 174.825 174.900 -0.049 0.000 0.996 40 G CA 0.006 45.085 45.100 -0.036 0.000 0.626 40 G HN 0.670 nan 8.290 nan 0.000 0.509 41 D N 1.272 121.643 120.400 -0.049 0.000 2.414 41 D HA 0.434 5.074 4.640 -0.000 0.000 0.242 41 D C 0.818 177.036 176.300 -0.137 0.000 1.129 41 D CA 0.103 54.066 54.000 -0.061 0.000 0.885 41 D CB 0.529 41.323 40.800 -0.010 0.000 1.198 41 D HN 0.153 nan 8.370 nan 0.000 0.437 42 R N 1.106 121.531 120.500 -0.125 0.000 2.254 42 R HA 0.426 4.766 4.340 -0.000 0.000 0.318 42 R C -0.342 175.829 176.300 -0.215 0.000 1.031 42 R CA -0.640 55.367 56.100 -0.156 0.000 0.905 42 R CB 1.025 31.265 30.300 -0.100 0.000 1.050 42 R HN 0.305 nan 8.270 nan 0.000 0.456 43 V N -0.027 119.717 119.914 -0.284 0.000 2.962 43 V HA 0.656 4.776 4.120 -0.000 0.000 0.313 43 V C -0.340 175.627 176.094 -0.211 0.000 1.099 43 V CA -1.294 60.798 62.300 -0.347 0.000 0.971 43 V CB 2.555 33.996 31.823 -0.637 0.000 1.028 43 V HN 0.730 nan 8.190 nan 0.000 0.430 44 R N 2.077 122.481 120.500 -0.160 0.000 2.514 44 R HA 0.719 5.059 4.340 -0.000 0.000 0.301 44 R C -1.378 174.890 176.300 -0.053 0.000 0.962 44 R CA -0.859 55.202 56.100 -0.065 0.000 0.882 44 R CB 1.608 31.880 30.300 -0.046 0.000 1.143 44 R HN 0.756 nan 8.270 nan 0.000 0.452 45 I N 4.329 124.902 120.570 0.004 0.000 2.396 45 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 45 I C 0.211 176.343 176.117 0.025 0.000 1.056 45 I CA 0.068 61.380 61.300 0.021 0.000 1.365 45 I CB 1.026 39.036 38.000 0.017 0.000 1.407 45 I HN 0.439 nan 8.210 nan 0.000 0.509 46 K N 4.141 124.576 120.400 0.059 0.000 2.326 46 K HA 0.075 4.395 4.320 -0.000 0.000 0.275 46 K C -0.041 176.608 176.600 0.083 0.000 1.018 46 K CA -0.286 56.028 56.287 0.044 0.000 0.962 46 K CB 0.439 32.945 32.500 0.011 0.000 0.953 46 K HN 0.387 nan 8.250 nan 0.000 0.475 47 D N 3.977 124.397 120.400 0.033 0.000 2.741 47 D HA 0.095 4.735 4.640 -0.000 0.000 0.233 47 D C -0.410 175.909 176.300 0.032 0.000 1.160 47 D CA -0.192 53.828 54.000 0.034 0.000 1.003 47 D CB -0.290 40.509 40.800 -0.001 0.000 1.064 47 D HN 0.303 nan 8.370 nan 0.000 0.503 48 L N 1.756 123.016 121.223 0.061 0.000 2.467 48 L HA 0.282 4.622 4.340 -0.000 0.000 0.270 48 L C -1.561 175.323 176.870 0.024 0.000 1.205 48 L CA -1.727 53.105 54.840 -0.013 0.000 0.828 48 L CB -0.032 41.923 42.059 -0.173 0.000 1.101 48 L HN 0.156 nan 8.230 nan 0.000 0.479 49 P HA 0.025 nan 4.420 nan 0.000 0.268 49 P C -0.896 176.406 177.300 0.003 0.000 1.205 49 P CA -0.053 63.033 63.100 -0.023 0.000 0.771 49 P CB 0.386 32.055 31.700 -0.052 0.000 0.858 50 D N 1.192 121.590 120.400 -0.004 0.000 2.623 50 D HA 0.122 4.762 4.640 -0.000 0.000 0.252 50 D C 0.026 176.323 176.300 -0.004 0.000 1.294 50 D CA -0.458 53.557 54.000 0.025 0.000 0.824 50 D CB -0.675 40.141 40.800 0.026 0.000 1.070 50 D HN 0.041 nan 8.370 nan 0.000 0.487 51 L N 0.828 121.982 121.223 -0.116 0.000 2.578 51 L HA 0.063 4.403 4.340 -0.000 0.000 0.279 51 L C 0.187 176.944 176.870 -0.188 0.000 1.227 51 L CA 0.887 55.528 54.840 -0.332 0.000 0.900 51 L CB -0.576 41.108 42.059 -0.626 0.000 1.144 51 L HN 0.224 nan 8.230 nan 0.000 0.496 52 F N 2.037 122.073 119.950 0.144 0.000 2.568 52 F HA -0.325 4.202 4.527 -0.000 0.000 0.650 52 F C 0.017 176.058 175.800 0.402 0.000 0.492 52 F CA 1.845 59.987 58.000 0.238 0.000 0.801 52 F CB -1.938 37.193 39.000 0.219 0.000 1.661 52 F HN 0.629 nan 8.300 nan 0.000 0.261 53 Y N -0.954 119.558 120.300 0.354 0.000 2.573 53 Y HA 0.491 5.041 4.550 -0.000 0.000 0.328 53 Y C -0.405 175.622 175.900 0.212 0.000 1.170 53 Y CA -0.541 57.728 58.100 0.281 0.000 1.078 53 Y CB 1.741 40.428 38.460 0.378 0.000 1.341 53 Y HN 0.169 nan 8.280 nan 0.000 0.459 54 T N 4.086 118.352 114.554 -0.479 0.000 2.907 54 T HA 0.457 4.807 4.350 -0.000 0.000 0.344 54 T C -1.006 173.359 174.700 -0.558 0.000 1.675 54 T CA -0.654 61.235 62.100 -0.352 0.000 1.076 54 T CB 1.148 69.957 68.868 -0.098 0.000 1.483 54 T HN 0.762 nan 8.240 nan 0.000 0.487 55 R N 1.378 121.653 120.500 -0.374 0.000 2.596 55 R HA 0.241 4.581 4.340 -0.000 0.000 0.369 55 R C -0.385 175.749 176.300 -0.276 0.000 1.042 55 R CA -0.244 55.687 56.100 -0.283 0.000 1.120 55 R CB 0.942 31.160 30.300 -0.138 0.000 1.353 55 R HN 0.472 nan 8.270 nan 0.000 0.564 56 T N 2.199 116.507 114.554 -0.410 0.000 2.929 56 T HA 0.283 4.633 4.350 -0.000 0.000 0.331 56 T C 0.012 174.457 174.700 -0.426 0.000 1.120 56 T CA -0.610 61.167 62.100 -0.538 0.000 0.973 56 T CB 0.615 68.830 68.868 -1.088 0.000 1.036 56 T HN -0.075 nan 8.240 nan 0.000 0.502 57 M N 2.067 121.410 119.600 -0.428 0.000 2.240 57 M HA 0.021 4.501 4.480 -0.000 0.000 0.346 57 M C 1.963 178.002 176.300 -0.434 0.000 1.236 57 M CA 0.594 55.619 55.300 -0.458 0.000 0.986 57 M CB -0.272 31.848 32.600 -0.801 0.000 1.786 57 M HN 0.428 nan 8.290 nan 0.000 0.457 58 T N 1.787 116.205 114.554 -0.226 0.000 2.759 58 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 58 T C 1.355 175.974 174.700 -0.135 0.000 1.042 58 T CA 2.046 64.067 62.100 -0.131 0.000 1.140 58 T CB -0.574 68.281 68.868 -0.022 0.000 0.864 58 T HN 0.765 nan 8.240 nan 0.000 0.455 59 Y N 2.264 122.507 120.300 -0.095 0.000 2.569 59 Y HA -0.031 4.519 4.550 -0.000 0.000 0.293 59 Y C 2.264 177.923 175.900 -0.402 0.000 1.144 59 Y CA 0.995 58.984 58.100 -0.184 0.000 1.321 59 Y CB -1.474 36.984 38.460 -0.005 0.000 0.982 59 Y HN 0.258 nan 8.280 nan 0.000 0.558 60 T N -2.716 111.498 114.554 -0.566 0.000 3.037 60 T HA 0.190 4.540 4.350 -0.000 0.000 0.252 60 T C 0.799 175.269 174.700 -0.384 0.000 1.073 60 T CA -0.471 61.251 62.100 -0.630 0.000 1.091 60 T CB -0.143 68.307 68.868 -0.698 0.000 0.935 60 T HN 0.023 nan 8.240 nan 0.000 0.488 61 R N 1.828 122.171 120.500 -0.261 0.000 2.537 61 R HA 0.346 4.686 4.340 -0.000 0.000 0.281 61 R C 1.721 177.949 176.300 -0.120 0.000 0.988 61 R CA 0.743 56.756 56.100 -0.145 0.000 1.077 61 R CB -1.038 29.204 30.300 -0.098 0.000 0.932 61 R HN 0.616 nan 8.270 nan 0.000 0.409 62 G N 0.514 109.269 108.800 -0.075 0.000 2.234 62 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 62 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 62 G C 0.353 175.215 174.900 -0.063 0.000 0.987 62 G CA 0.368 45.432 45.100 -0.060 0.000 0.625 62 G HN 0.928 nan 8.290 nan 0.000 0.532 63 A N -0.271 122.493 122.820 -0.093 0.000 2.304 63 A HA 0.758 5.078 4.320 -0.000 0.000 0.271 63 A C 0.463 178.107 177.584 0.099 0.000 1.091 63 A CA 0.979 52.980 52.037 -0.060 0.000 0.812 63 A CB 0.712 19.563 19.000 -0.248 0.000 1.056 63 A HN 0.697 nan 8.150 nan 0.000 0.489 64 T N 0.427 115.055 114.554 0.123 0.000 2.823 64 T HA 0.679 5.029 4.350 -0.000 0.000 0.279 64 T C 0.330 175.085 174.700 0.091 0.000 0.998 64 T CA 0.267 62.416 62.100 0.081 0.000 0.994 64 T CB 1.644 70.510 68.868 -0.002 0.000 0.960 64 T HN 1.171 nan 8.240 nan 0.000 0.448 65 G N 0.996 109.707 108.800 -0.149 0.000 2.866 65 G HA2 0.657 4.617 3.960 -0.000 0.000 0.289 65 G HA3 0.657 4.617 3.960 -0.000 0.000 0.289 65 G C -1.237 173.443 174.900 -0.366 0.000 1.396 65 G CA -0.641 44.189 45.100 -0.449 0.000 0.848 65 G HN 0.606 nan 8.290 nan 0.000 0.515 66 T N 0.939 115.275 114.554 -0.364 0.000 2.807 66 T HA 0.460 4.810 4.350 -0.000 0.000 0.279 66 T C 0.193 174.747 174.700 -0.242 0.000 0.993 66 T CA -0.137 61.815 62.100 -0.247 0.000 0.970 66 T CB 1.245 70.017 68.868 -0.160 0.000 0.950 66 T HN 0.354 nan 8.240 nan 0.000 0.441 67 I N 3.604 124.054 120.570 -0.200 0.000 2.517 67 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 67 I C 1.400 177.480 176.117 -0.062 0.000 1.106 67 I CA -0.057 61.168 61.300 -0.125 0.000 1.402 67 I CB 0.967 38.912 38.000 -0.092 0.000 1.399 67 I HN 0.534 nan 8.210 nan 0.000 0.535 68 V N 2.990 122.881 119.914 -0.038 0.000 3.605 68 V HA 0.412 4.532 4.120 -0.000 0.000 0.284 68 V C 0.480 176.579 176.094 0.008 0.000 1.386 68 V CA -0.077 62.212 62.300 -0.020 0.000 1.053 68 V CB -0.174 31.633 31.823 -0.027 0.000 0.857 68 V HN 0.894 nan 8.190 nan 0.000 0.436 69 R N -0.150 120.370 120.500 0.032 0.000 2.725 69 R HA 0.446 4.786 4.340 -0.000 0.000 0.254 69 R C -2.438 173.883 176.300 0.034 0.000 1.076 69 R CA -0.757 55.362 56.100 0.032 0.000 0.940 69 R CB 1.528 31.845 30.300 0.029 0.000 1.260 69 R HN 0.190 nan 8.270 nan 0.000 0.466 70 L N 5.181 126.394 121.223 -0.017 0.000 2.288 70 L HA 0.208 4.548 4.340 -0.000 0.000 0.283 70 L C 1.433 178.316 176.870 0.023 0.000 1.072 70 L CA 0.032 54.807 54.840 -0.108 0.000 0.862 70 L CB 1.411 43.287 42.059 -0.305 0.000 1.245 70 L HN 0.660 nan 8.230 nan 0.000 0.432 71 V N 2.403 122.279 119.914 -0.064 0.000 2.358 71 V HA 0.006 4.126 4.120 -0.000 0.000 0.246 71 V C 0.312 176.422 176.094 0.027 0.000 1.047 71 V CA 1.212 63.463 62.300 -0.082 0.000 1.035 71 V CB -1.048 30.614 31.823 -0.268 0.000 0.658 71 V HN 0.699 nan 8.190 nan 0.000 0.452 72 Y N -2.296 118.111 120.300 0.178 0.000 2.960 72 Y HA 0.728 5.278 4.550 -0.000 0.000 0.361 72 Y C -0.995 174.814 175.900 -0.150 0.000 1.318 72 Y CA -2.137 55.975 58.100 0.021 0.000 1.103 72 Y CB 0.301 38.727 38.460 -0.056 0.000 1.650 72 Y HN 0.089 nan 8.280 nan 0.000 0.436 73 E N 0.751 120.932 120.200 -0.031 0.000 2.212 73 E HA 0.704 5.054 4.350 -0.000 0.000 0.268 73 E C -1.242 175.361 176.600 0.005 0.000 0.902 73 E CA -0.978 55.283 56.400 -0.231 0.000 0.779 73 E CB 2.149 31.506 29.700 -0.571 0.000 1.172 73 E HN 0.716 nan 8.360 nan 0.000 0.409 74 S N 2.235 117.906 115.700 -0.049 0.000 2.597 74 S HA 0.387 4.857 4.470 -0.000 0.000 0.274 74 S C -2.953 171.539 174.600 -0.179 0.000 1.132 74 S CA -1.248 56.746 58.200 -0.343 0.000 0.835 74 S CB 1.214 64.138 63.200 -0.460 0.000 1.092 74 S HN 0.131 nan 8.310 nan 0.000 0.457 75 P HA 0.380 nan 4.420 nan 0.000 0.272 75 P C -0.990 176.401 177.300 0.152 0.000 1.223 75 P CA -0.155 62.854 63.100 -0.151 0.000 0.784 75 P CB 0.416 31.962 31.700 -0.256 0.000 0.923 76 A N 2.387 125.340 122.820 0.222 0.000 2.445 76 A HA 0.386 4.706 4.320 -0.000 0.000 0.242 76 A C 1.637 179.399 177.584 0.298 0.000 1.075 76 A CA 0.419 52.647 52.037 0.319 0.000 0.777 76 A CB -0.441 18.672 19.000 0.188 0.000 1.013 76 A HN 0.594 nan 8.150 nan 0.000 0.493 77 A N 1.282 124.316 122.820 0.357 0.000 1.978 77 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 77 A C 1.659 179.490 177.584 0.411 0.000 1.170 77 A CA 2.101 54.341 52.037 0.339 0.000 0.636 77 A CB -0.547 18.656 19.000 0.338 0.000 0.810 77 A HN 0.868 nan 8.150 nan 0.000 0.448 78 E N 0.399 120.828 120.200 0.381 0.000 2.209 78 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 78 E C 1.270 178.121 176.600 0.418 0.000 0.993 78 E CA 1.458 58.129 56.400 0.451 0.000 0.819 78 E CB -0.101 29.786 29.700 0.312 0.000 0.745 78 E HN 0.629 nan 8.360 nan 0.000 0.477 79 D N -0.553 120.019 120.400 0.288 0.000 2.338 79 D HA -0.046 4.594 4.640 -0.000 0.000 0.224 79 D C 1.716 178.135 176.300 0.198 0.000 0.967 79 D CA 0.390 54.528 54.000 0.231 0.000 0.896 79 D CB -0.118 40.768 40.800 0.144 0.000 1.028 79 D HN 0.176 nan 8.370 nan 0.000 0.493 80 E N 0.997 121.286 120.200 0.148 0.000 2.118 80 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 80 E C 1.821 178.428 176.600 0.012 0.000 0.992 80 E CA 0.957 57.403 56.400 0.077 0.000 0.804 80 E CB 0.068 29.806 29.700 0.062 0.000 0.741 80 E HN 0.117 nan 8.360 nan 0.000 0.458 81 A N -0.480 122.330 122.820 -0.016 0.000 2.172 81 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 81 A C 1.053 178.293 177.584 -0.573 0.000 1.154 81 A CA 0.735 52.564 52.037 -0.346 0.000 0.701 81 A CB -0.211 18.406 19.000 -0.638 0.000 0.789 81 A HN 0.301 nan 8.150 nan 0.000 0.465 82 F N -1.216 118.703 119.950 -0.052 0.000 2.735 82 F HA 0.400 4.927 4.527 -0.000 0.000 0.308 82 F C 1.515 177.309 175.800 -0.012 0.000 1.112 82 F CA 0.170 58.144 58.000 -0.043 0.000 1.235 82 F CB 0.445 39.442 39.000 -0.004 0.000 1.027 82 F HN 0.261 nan 8.300 nan 0.000 0.528 83 G N 1.076 109.924 108.800 0.080 0.000 2.160 83 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.251 83 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.251 83 G C -0.219 174.742 174.900 0.101 0.000 1.008 83 G CA -0.110 45.036 45.100 0.078 0.000 0.724 83 G HN 0.500 nan 8.290 nan 0.000 0.514 84 N N 0.299 119.068 118.700 0.116 0.000 2.621 84 N HA 0.466 5.206 4.740 -0.000 0.000 0.237 84 N C 0.370 175.927 175.510 0.078 0.000 0.997 84 N CA -0.460 52.648 53.050 0.097 0.000 0.918 84 N CB 0.990 39.545 38.487 0.112 0.000 1.122 84 N HN 0.373 nan 8.380 nan 0.000 0.510 85 E N 1.064 121.303 120.200 0.066 0.000 2.548 85 E HA -0.064 4.286 4.350 -0.000 0.000 0.206 85 E C 0.973 177.616 176.600 0.071 0.000 1.005 85 E CA -0.028 56.412 56.400 0.066 0.000 0.951 85 E CB 0.383 30.174 29.700 0.150 0.000 1.035 85 E HN 0.570 nan 8.360 nan 0.000 0.470 86 E N 0.765 121.000 120.200 0.059 0.000 2.204 86 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 86 E C 0.142 176.773 176.600 0.052 0.000 0.989 86 E CA 0.776 57.212 56.400 0.060 0.000 0.824 86 E CB -0.080 29.648 29.700 0.046 0.000 0.756 86 E HN 0.068 nan 8.360 nan 0.000 0.477 87 N N 0.785 119.506 118.700 0.035 0.000 2.362 87 N HA 0.342 5.082 4.740 -0.000 0.000 0.298 87 N C -1.070 174.438 175.510 -0.003 0.000 1.048 87 N CA -0.527 52.540 53.050 0.027 0.000 0.858 87 N CB 2.538 41.045 38.487 0.034 0.000 1.218 87 N HN -0.124 nan 8.380 nan 0.000 0.488 88 V N 1.400 121.312 119.914 -0.004 0.000 2.680 88 V HA 0.465 4.585 4.120 -0.000 0.000 0.309 88 V C -0.011 176.084 176.094 0.002 0.000 1.052 88 V CA -0.708 61.565 62.300 -0.045 0.000 0.908 88 V CB 2.064 33.850 31.823 -0.062 0.000 1.001 88 V HN 0.769 nan 8.190 nan 0.000 0.431 89 E N 2.215 122.446 120.200 0.053 0.000 2.433 89 E HA 0.455 4.805 4.350 -0.000 0.000 0.273 89 E C -1.668 175.015 176.600 0.137 0.000 0.950 89 E CA -1.081 55.377 56.400 0.097 0.000 0.796 89 E CB 1.522 31.301 29.700 0.132 0.000 1.330 89 E HN 0.453 nan 8.360 nan 0.000 0.455 90 W N 0.640 122.024 121.300 0.139 0.000 2.218 90 W HA 0.351 5.011 4.660 -0.000 0.000 0.326 90 W C -0.540 175.966 176.519 -0.021 0.000 1.276 90 W CA -0.131 57.224 57.345 0.017 0.000 1.210 90 W CB 0.558 29.889 29.460 -0.215 0.000 1.143 90 W HN 0.324 nan 8.180 nan 0.000 0.563 91 F N 2.209 122.091 119.950 -0.113 0.000 2.480 91 F HA 0.437 4.964 4.527 -0.000 0.000 0.329 91 F C -0.562 175.030 175.800 -0.347 0.000 1.091 91 F CA -1.442 56.454 58.000 -0.173 0.000 0.972 91 F CB 0.867 39.619 39.000 -0.414 0.000 1.150 91 F HN 0.124 nan 8.300 nan 0.000 0.467 92 Y N 0.172 120.516 120.300 0.073 0.000 2.462 92 Y HA 0.429 4.979 4.550 -0.000 0.000 0.346 92 Y C 0.008 175.898 175.900 -0.017 0.000 0.976 92 Y CA -1.066 57.043 58.100 0.016 0.000 1.044 92 Y CB 2.177 40.624 38.460 -0.021 0.000 1.230 92 Y HN 0.419 nan 8.280 nan 0.000 0.455 93 S N 3.495 119.266 115.700 0.119 0.000 2.475 93 S HA 0.648 5.118 4.470 -0.000 0.000 0.281 93 S C -0.804 173.794 174.600 -0.004 0.000 1.198 93 S CA -0.361 57.874 58.200 0.058 0.000 1.063 93 S CB -0.229 62.998 63.200 0.044 0.000 0.972 93 S HN 0.514 nan 8.310 nan 0.000 0.486 94 I N 4.566 125.092 120.570 -0.075 0.000 2.509 94 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 94 I C -0.787 175.111 176.117 -0.364 0.000 1.020 94 I CA -0.996 60.135 61.300 -0.282 0.000 1.088 94 I CB 2.205 39.937 38.000 -0.446 0.000 1.267 94 I HN 0.259 nan 8.210 nan 0.000 0.430 95 V N 6.238 125.914 119.914 -0.397 0.000 2.398 95 V HA 0.415 4.535 4.120 -0.000 0.000 0.286 95 V C -0.543 175.307 176.094 -0.406 0.000 1.026 95 V CA -0.406 61.731 62.300 -0.272 0.000 0.868 95 V CB 1.148 32.897 31.823 -0.124 0.000 0.982 95 V HN 0.362 nan 8.190 nan 0.000 0.443 96 F N 2.478 122.403 119.950 -0.042 0.000 2.458 96 F HA 0.754 5.281 4.527 -0.000 0.000 0.330 96 F C 0.642 176.392 175.800 -0.082 0.000 1.082 96 F CA -0.721 57.235 58.000 -0.073 0.000 0.995 96 F CB 1.544 40.492 39.000 -0.087 0.000 1.170 96 F HN 0.521 nan 8.300 nan 0.000 0.478 97 A N 2.301 125.177 122.820 0.094 0.000 2.363 97 A HA 0.257 4.577 4.320 -0.000 0.000 0.270 97 A C 1.065 178.601 177.584 -0.080 0.000 1.121 97 A CA -0.505 51.533 52.037 0.003 0.000 0.800 97 A CB 0.617 19.617 19.000 -0.001 0.000 1.052 97 A HN 0.834 nan 8.150 nan 0.000 0.493 98 Q N 1.804 121.487 119.800 -0.196 0.000 2.135 98 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 98 Q C 1.877 177.669 176.000 -0.347 0.000 0.981 98 Q CA 2.262 57.811 55.803 -0.424 0.000 0.856 98 Q CB -0.269 27.819 28.738 -1.084 0.000 0.902 98 Q HN 1.002 nan 8.270 nan 0.000 0.425 99 K N 0.193 120.492 120.400 -0.169 0.000 2.209 99 K HA -0.140 4.179 4.320 -0.000 0.000 0.204 99 K C 0.962 177.537 176.600 -0.043 0.000 1.048 99 K CA 1.579 57.876 56.287 0.016 0.000 0.940 99 K CB -0.018 32.532 32.500 0.083 0.000 0.729 99 K HN -0.015 nan 8.250 nan 0.000 0.451 100 D N 0.702 121.039 120.400 -0.105 0.000 2.347 100 D HA 0.035 4.675 4.640 -0.000 0.000 0.213 100 D C 1.775 177.916 176.300 -0.264 0.000 0.985 100 D CA 0.629 54.557 54.000 -0.120 0.000 0.879 100 D CB 0.234 41.001 40.800 -0.056 0.000 0.919 100 D HN 0.284 nan 8.370 nan 0.000 0.526 101 L N -1.606 119.327 121.223 -0.483 0.000 2.269 101 L HA 0.140 4.480 4.340 -0.000 0.000 0.200 101 L C 0.142 176.456 176.870 -0.927 0.000 1.069 101 L CA 0.270 54.538 54.840 -0.954 0.000 0.804 101 L CB 0.131 41.248 42.059 -1.570 0.000 0.987 101 L HN -0.051 nan 8.230 nan 0.000 0.468 102 W N -0.263 121.019 121.300 -0.029 0.000 2.362 102 W HA 0.383 5.043 4.660 -0.000 0.000 0.316 102 W C -1.960 174.607 176.519 0.080 0.000 1.024 102 W CA -1.748 55.618 57.345 0.035 0.000 1.270 102 W CB 0.201 29.714 29.460 0.089 0.000 1.273 102 W HN -0.265 nan 8.180 nan 0.000 0.424 103 P HA -0.295 nan 4.420 nan 0.000 0.217 103 P C 1.562 178.967 177.300 0.174 0.000 1.148 103 P CA 1.867 65.059 63.100 0.153 0.000 0.828 103 P CB 0.312 32.078 31.700 0.110 0.000 0.783 104 E N -1.232 119.092 120.200 0.207 0.000 2.502 104 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 104 E C 0.087 176.792 176.600 0.175 0.000 1.062 104 E CA -0.185 56.306 56.400 0.152 0.000 0.867 104 E CB -0.980 28.780 29.700 0.101 0.000 0.888 104 E HN 0.257 nan 8.360 nan 0.000 0.510 105 Y N 2.513 122.909 120.300 0.161 0.000 2.810 105 Y HA -0.062 4.488 4.550 -0.000 0.000 0.332 105 Y C 0.728 176.708 175.900 0.134 0.000 1.243 105 Y CA 0.470 58.675 58.100 0.175 0.000 1.537 105 Y CB 0.580 39.180 38.460 0.233 0.000 1.265 105 Y HN -0.074 nan 8.280 nan 0.000 0.572 106 S N 3.576 119.227 115.700 -0.081 0.000 2.549 106 S HA 0.009 4.479 4.470 -0.000 0.000 0.279 106 S C 0.855 175.469 174.600 0.023 0.000 1.321 106 S CA -0.750 57.423 58.200 -0.045 0.000 1.054 106 S CB 0.412 63.520 63.200 -0.153 0.000 0.899 106 S HN 0.751 nan 8.310 nan 0.000 0.497 107 D N 3.470 123.865 120.400 -0.008 0.000 2.310 107 D HA -0.055 4.585 4.640 -0.000 0.000 0.212 107 D C 1.675 177.928 176.300 -0.078 0.000 0.965 107 D CA 1.040 55.045 54.000 0.007 0.000 0.879 107 D CB -0.319 40.477 40.800 -0.006 0.000 0.921 107 D HN 0.614 nan 8.370 nan 0.000 0.510 108 T N 0.294 114.690 114.554 -0.263 0.000 2.803 108 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 108 T C 0.681 175.105 174.700 -0.461 0.000 1.052 108 T CA 0.729 62.547 62.100 -0.471 0.000 1.136 108 T CB -0.128 68.241 68.868 -0.832 0.000 0.864 108 T HN 0.093 nan 8.240 nan 0.000 0.467 109 F N 0.606 120.587 119.950 0.050 0.000 2.883 109 F HA 0.612 5.139 4.527 -0.000 0.000 0.312 109 F C 1.281 177.211 175.800 0.216 0.000 1.246 109 F CA -1.641 56.430 58.000 0.119 0.000 1.238 109 F CB -0.614 38.449 39.000 0.106 0.000 1.195 109 F HN 0.016 nan 8.300 nan 0.000 0.526 110 A N 0.089 123.050 122.820 0.234 0.000 2.121 110 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 110 A C 1.939 179.620 177.584 0.163 0.000 1.154 110 A CA 1.389 53.538 52.037 0.187 0.000 0.679 110 A CB -0.309 18.750 19.000 0.100 0.000 0.795 110 A HN 0.405 nan 8.150 nan 0.000 0.458 111 N N 0.689 119.492 118.700 0.171 0.000 2.336 111 N HA 0.021 4.761 4.740 -0.000 0.000 0.189 111 N C -0.778 174.802 175.510 0.116 0.000 1.113 111 N CA 0.114 53.237 53.050 0.121 0.000 0.858 111 N CB 0.016 38.564 38.487 0.101 0.000 0.970 111 N HN 0.359 nan 8.380 nan 0.000 0.471 112 D N 1.130 121.631 120.400 0.169 0.000 2.414 112 D HA 0.097 4.737 4.640 -0.000 0.000 0.242 112 D C 1.002 177.312 176.300 0.017 0.000 1.129 112 D CA 0.613 54.683 54.000 0.117 0.000 0.885 112 D CB 0.988 41.923 40.800 0.225 0.000 1.198 112 D HN 0.199 nan 8.370 nan 0.000 0.437 113 T N -1.289 113.280 114.554 0.024 0.000 2.804 113 T HA 0.738 5.088 4.350 -0.000 0.000 0.290 113 T C -0.682 174.054 174.700 0.060 0.000 1.099 113 T CA -1.048 61.068 62.100 0.027 0.000 1.011 113 T CB 1.232 70.121 68.868 0.036 0.000 1.291 113 T HN 0.290 nan 8.240 nan 0.000 0.523 114 L N 0.093 121.386 121.223 0.116 0.000 2.470 114 L HA 0.681 5.021 4.340 -0.000 0.000 0.268 114 L C -1.159 175.847 176.870 0.227 0.000 0.964 114 L CA -0.480 54.465 54.840 0.174 0.000 0.839 114 L CB 1.969 44.153 42.059 0.209 0.000 1.276 114 L HN 0.979 nan 8.230 nan 0.000 0.403 115 E N 2.993 123.298 120.200 0.175 0.000 2.199 115 E HA 0.635 4.985 4.350 -0.000 0.000 0.269 115 E C -1.475 175.231 176.600 0.176 0.000 0.899 115 E CA -0.309 56.176 56.400 0.142 0.000 0.772 115 E CB 2.162 31.908 29.700 0.077 0.000 1.155 115 E HN 0.628 nan 8.360 nan 0.000 0.408 116 T N 2.252 116.912 114.554 0.178 0.000 2.769 116 T HA 0.269 4.619 4.350 -0.000 0.000 0.306 116 T C -1.681 173.100 174.700 0.134 0.000 1.400 116 T CA -0.661 61.542 62.100 0.171 0.000 1.007 116 T CB 1.371 70.363 68.868 0.207 0.000 1.392 116 T HN 0.488 nan 8.240 nan 0.000 0.500 117 E N 1.368 121.648 120.200 0.133 0.000 2.191 117 E HA 0.676 5.026 4.350 -0.000 0.000 0.274 117 E C -0.809 175.855 176.600 0.106 0.000 0.948 117 E CA -0.717 55.769 56.400 0.144 0.000 0.802 117 E CB 2.014 31.843 29.700 0.215 0.000 1.137 117 E HN 0.424 nan 8.360 nan 0.000 0.397 118 I N 3.219 123.831 120.570 0.071 0.000 2.569 118 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 118 I C -2.430 173.619 176.117 -0.113 0.000 1.088 118 I CA -2.509 58.763 61.300 -0.047 0.000 1.047 118 I CB 2.538 40.508 38.000 -0.050 0.000 1.237 118 I HN 0.276 nan 8.210 nan 0.000 0.421 119 P HA 0.068 nan 4.420 nan 0.000 0.274 119 P C 0.351 177.658 177.300 0.010 0.000 1.231 119 P CA -0.044 62.715 63.100 -0.568 0.000 0.790 119 P CB 1.191 32.442 31.700 -0.748 0.000 0.951 120 E N 2.454 122.764 120.200 0.183 0.000 2.147 120 E HA -0.270 4.080 4.350 -0.000 0.000 0.199 120 E C 1.938 178.649 176.600 0.184 0.000 1.005 120 E CA 1.511 58.114 56.400 0.338 0.000 0.810 120 E CB -0.074 29.922 29.700 0.494 0.000 0.736 120 E HN 0.417 nan 8.360 nan 0.000 0.460 121 R N -0.806 119.742 120.500 0.081 0.000 2.200 121 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 121 R C 1.286 177.503 176.300 -0.139 0.000 1.127 121 R CA 1.741 57.811 56.100 -0.050 0.000 0.989 121 R CB -0.582 29.619 30.300 -0.165 0.000 0.869 121 R HN 0.282 nan 8.270 nan 0.000 0.459 122 Y N 1.010 121.292 120.300 -0.030 0.000 2.466 122 Y HA 0.314 4.864 4.550 -0.000 0.000 0.272 122 Y C 0.549 176.404 175.900 -0.075 0.000 1.169 122 Y CA -0.267 57.801 58.100 -0.053 0.000 1.285 122 Y CB 0.496 38.911 38.460 -0.074 0.000 1.078 122 Y HN -0.072 nan 8.280 nan 0.000 0.523 123 L N 1.499 122.744 121.223 0.037 0.000 2.334 123 L HA 0.443 4.783 4.340 -0.000 0.000 0.275 123 L C -0.265 176.576 176.870 -0.048 0.000 1.036 123 L CA -0.721 54.029 54.840 -0.150 0.000 0.807 123 L CB 1.609 43.366 42.059 -0.504 0.000 1.231 123 L HN 0.117 nan 8.230 nan 0.000 0.438 124 E N 1.354 121.470 120.200 -0.140 0.000 2.366 124 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 124 E C -1.377 175.195 176.600 -0.046 0.000 0.923 124 E CA -1.137 55.291 56.400 0.047 0.000 0.761 124 E CB 1.865 31.583 29.700 0.030 0.000 1.231 124 E HN 0.174 nan 8.360 nan 0.000 0.443 125 K N 1.301 121.779 120.400 0.130 0.000 2.524 125 K HA 0.163 4.483 4.320 -0.000 0.000 0.279 125 K C 0.013 176.604 176.600 -0.016 0.000 0.993 125 K CA 0.469 56.802 56.287 0.076 0.000 1.030 125 K CB 0.900 33.475 32.500 0.125 0.000 0.891 125 K HN 0.652 nan 8.250 nan 0.000 0.488 126 A N 0.000 122.787 122.820 -0.055 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 126 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486