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 1xb6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDRScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 E N 1.439 121.651 120.200 0.019 0.000 2.035 2 E HA 0.353 4.702 4.350 -0.001 0.000 0.271 2 E C -0.331 176.308 176.600 0.066 0.000 0.953 2 E CA -0.428 55.982 56.400 0.017 0.000 0.777 2 E CB 0.872 30.588 29.700 0.027 0.000 1.104 2 E HN 0.582 nan 8.360 nan 0.000 0.408 3 c N 2.544 121.122 118.600 -0.036 0.000 2.668 3 c HA 0.215 4.785 4.570 -0.001 0.000 0.301 3 c C 0.367 174.088 174.090 -0.614 0.000 1.351 3 c CA -0.395 55.888 56.329 -0.076 0.000 1.757 3 c CB -1.620 40.840 42.510 -0.084 0.000 2.179 3 c HN 0.643 nan 8.230 nan 0.000 0.586 4 S N -0.894 114.433 115.700 -0.621 0.000 2.596 4 S HA 0.788 5.258 4.470 -0.001 0.000 0.270 4 S C -1.425 172.852 174.600 -0.539 0.000 1.155 4 S CA -0.591 57.078 58.200 -0.885 0.000 0.827 4 S CB 1.856 64.741 63.200 -0.525 0.000 1.130 4 S HN 0.178 nan 8.310 nan 0.000 0.467 5 V N 0.811 120.417 119.914 -0.513 0.000 2.932 5 V HA 0.600 4.719 4.120 -0.001 0.000 0.307 5 V C -2.079 173.842 176.094 -0.289 0.000 1.147 5 V CA -0.598 61.547 62.300 -0.260 0.000 0.951 5 V CB 2.190 33.950 31.823 -0.104 0.000 1.031 5 V HN 1.049 nan 8.190 nan 0.000 0.426 6 D N 5.252 125.532 120.400 -0.199 0.000 2.233 6 D HA 0.570 5.209 4.640 -0.001 0.000 0.240 6 D C -0.509 175.700 176.300 -0.152 0.000 1.074 6 D CA 0.301 54.197 54.000 -0.173 0.000 0.838 6 D CB 2.256 42.988 40.800 -0.113 0.000 1.124 6 D HN 0.639 nan 8.370 nan 0.000 0.475 7 I N 0.832 121.304 120.570 -0.164 0.000 2.647 7 I HA 0.267 4.437 4.170 -0.001 0.000 0.295 7 I C -1.237 174.879 176.117 -0.002 0.000 1.078 7 I CA -0.586 60.643 61.300 -0.119 0.000 1.048 7 I CB 1.750 39.580 38.000 -0.283 0.000 1.239 7 I HN 0.113 nan 8.210 nan 0.000 0.421 8 Q N 4.326 124.174 119.800 0.079 0.000 2.342 8 Q HA 0.637 4.976 4.340 -0.001 0.000 0.267 8 Q C -0.703 175.407 176.000 0.183 0.000 1.038 8 Q CA -0.931 54.940 55.803 0.114 0.000 0.832 8 Q CB 2.336 31.116 28.738 0.070 0.000 1.323 8 Q HN 0.806 nan 8.270 nan 0.000 0.448 9 G N 1.688 110.523 108.800 0.059 0.000 2.544 9 G HA2 0.455 4.415 3.960 -0.001 0.000 0.313 9 G HA3 0.455 4.415 3.960 -0.001 0.000 0.313 9 G C -0.798 173.889 174.900 -0.355 0.000 1.316 9 G CA -0.421 44.489 45.100 -0.316 0.000 0.944 9 G HN 0.636 nan 8.290 nan 0.000 0.489 10 N N 0.247 118.786 118.700 -0.269 0.000 2.813 10 N HA 0.306 5.046 4.740 -0.001 0.000 0.320 10 N C -0.011 175.512 175.510 0.022 0.000 1.315 10 N CA -0.923 52.073 53.050 -0.090 0.000 0.871 10 N CB 0.895 39.365 38.487 -0.027 0.000 1.241 10 N HN 0.129 nan 8.380 nan 0.000 0.602 11 D N -1.297 119.151 120.400 0.079 0.000 2.363 11 D HA 0.024 4.664 4.640 -0.001 0.000 0.226 11 D C 0.004 176.307 176.300 0.004 0.000 1.020 11 D CA 0.828 54.879 54.000 0.084 0.000 0.892 11 D CB 0.039 40.888 40.800 0.083 0.000 0.900 11 D HN 0.467 nan 8.370 nan 0.000 0.531 12 Q N -0.617 119.163 119.800 -0.033 0.000 2.157 12 Q HA 0.344 4.683 4.340 -0.001 0.000 0.229 12 Q C 0.303 176.228 176.000 -0.126 0.000 0.827 12 Q CA -0.211 55.556 55.803 -0.061 0.000 1.055 12 Q CB 0.512 29.227 28.738 -0.039 0.000 1.157 12 Q HN 0.037 nan 8.270 nan 0.000 0.482 13 M N 0.453 119.934 119.600 -0.199 0.000 2.503 13 M HA -0.298 4.182 4.480 -0.001 0.000 0.208 13 M C -1.499 174.602 176.300 -0.332 0.000 0.434 13 M CA 0.721 55.804 55.300 -0.361 0.000 0.551 13 M CB -0.621 31.765 32.600 -0.356 0.000 2.025 13 M HN 0.253 nan 8.290 nan 0.000 0.827 14 Q N 0.084 119.698 119.800 -0.311 0.000 2.356 14 Q HA 0.621 4.961 4.340 -0.001 0.000 0.270 14 Q C -0.991 174.860 176.000 -0.248 0.000 1.058 14 Q CA -0.735 54.937 55.803 -0.219 0.000 0.802 14 Q CB 1.640 30.329 28.738 -0.082 0.000 1.303 14 Q HN 0.253 nan 8.270 nan 0.000 0.444 15 F N 1.847 121.754 119.950 -0.073 0.000 2.371 15 F HA 0.151 4.678 4.527 -0.001 0.000 0.329 15 F C 1.393 177.215 175.800 0.036 0.000 1.107 15 F CA -0.877 57.126 58.000 0.005 0.000 1.137 15 F CB 0.662 39.769 39.000 0.178 0.000 1.214 15 F HN 0.583 nan 8.300 nan 0.000 0.536 16 N N -0.526 118.327 118.700 0.256 0.000 2.276 16 N HA 0.020 4.760 4.740 -0.001 0.000 0.212 16 N C -0.235 175.354 175.510 0.131 0.000 1.127 16 N CA 0.145 53.281 53.050 0.142 0.000 0.834 16 N CB 0.357 38.895 38.487 0.086 0.000 1.014 16 N HN 0.509 nan 8.380 nan 0.000 0.491 17 T N -0.733 113.935 114.554 0.189 0.000 2.923 17 T HA 0.337 4.686 4.350 -0.001 0.000 0.311 17 T C -0.769 174.137 174.700 0.344 0.000 1.183 17 T CA -0.673 61.539 62.100 0.187 0.000 1.020 17 T CB 0.900 69.830 68.868 0.103 0.000 1.165 17 T HN -0.005 nan 8.240 nan 0.000 0.482 18 N N 1.575 120.452 118.700 0.296 0.000 2.205 18 N HA 0.419 5.159 4.740 -0.001 0.000 0.201 18 N C -0.349 175.364 175.510 0.337 0.000 1.128 18 N CA 0.020 53.253 53.050 0.305 0.000 0.867 18 N CB 1.310 39.887 38.487 0.150 0.000 0.996 18 N HN 0.747 nan 8.380 nan 0.000 0.503 19 A N 0.684 123.721 122.820 0.361 0.000 2.485 19 A HA 0.586 4.905 4.320 -0.001 0.000 0.285 19 A C -1.010 176.708 177.584 0.222 0.000 1.045 19 A CA -0.521 51.695 52.037 0.298 0.000 0.792 19 A CB 0.778 19.878 19.000 0.167 0.000 1.307 19 A HN 0.052 nan 8.150 nan 0.000 0.406 20 I N 1.666 122.373 120.570 0.228 0.000 2.493 20 I HA 0.499 4.668 4.170 -0.001 0.000 0.298 20 I C -0.103 176.037 176.117 0.038 0.000 0.998 20 I CA -0.423 60.926 61.300 0.082 0.000 1.137 20 I CB 2.524 40.530 38.000 0.010 0.000 1.310 20 I HN 0.575 nan 8.210 nan 0.000 0.445 21 T N 5.222 119.767 114.554 -0.014 0.000 2.792 21 T HA 0.418 4.768 4.350 -0.001 0.000 0.280 21 T C -0.400 174.185 174.700 -0.191 0.000 0.990 21 T CA -0.436 61.632 62.100 -0.054 0.000 0.960 21 T CB 1.575 70.444 68.868 0.000 0.000 0.939 21 T HN 0.170 nan 8.240 nan 0.000 0.439 22 V N 3.900 123.640 119.914 -0.289 0.000 2.313 22 V HA 0.218 4.338 4.120 -0.001 0.000 0.278 22 V C 0.319 176.316 176.094 -0.162 0.000 1.017 22 V CA -1.020 61.009 62.300 -0.451 0.000 0.823 22 V CB 1.161 32.604 31.823 -0.634 0.000 1.010 22 V HN 0.843 nan 8.190 nan 0.000 0.443 23 D N 4.529 124.893 120.400 -0.060 0.000 2.520 23 D HA -0.044 4.595 4.640 -0.001 0.000 0.243 23 D C 1.493 177.782 176.300 -0.018 0.000 1.160 23 D CA 0.059 54.052 54.000 -0.013 0.000 0.877 23 D CB 0.839 41.652 40.800 0.021 0.000 1.150 23 D HN 0.689 nan 8.370 nan 0.000 0.494 24 R N 1.733 122.224 120.500 -0.014 0.000 2.307 24 R HA -0.065 4.274 4.340 -0.001 0.000 0.199 24 R C 1.450 177.748 176.300 -0.003 0.000 1.000 24 R CA 0.883 56.977 56.100 -0.010 0.000 1.023 24 R CB -0.220 30.080 30.300 0.001 0.000 0.908 24 R HN 0.307 nan 8.270 nan 0.000 0.473 25 S N -0.017 115.683 115.700 -0.000 0.000 2.522 25 S HA 0.025 4.495 4.470 -0.001 0.000 0.227 25 S C 0.790 175.388 174.600 -0.002 0.000 0.986 25 S CA -0.217 57.983 58.200 -0.000 0.000 0.929 25 S CB -0.324 62.877 63.200 0.001 0.000 0.769 25 S HN 0.358 nan 8.310 nan 0.000 0.529 26 c N 2.981 121.582 118.600 0.001 0.000 2.648 26 c HA 0.297 4.866 4.570 -0.001 0.000 0.415 26 c C 1.858 175.938 174.090 -0.017 0.000 1.366 26 c CA -0.370 55.958 56.329 -0.001 0.000 1.756 26 c CB 0.077 42.610 42.510 0.038 0.000 2.549 26 c HN 0.686 nan 8.230 nan 0.000 0.597 27 K N 1.756 122.140 120.400 -0.028 0.000 2.062 27 K HA -0.047 4.272 4.320 -0.001 0.000 0.205 27 K C 0.625 177.194 176.600 -0.052 0.000 1.051 27 K CA 1.392 57.661 56.287 -0.030 0.000 0.941 27 K CB 0.165 32.648 32.500 -0.028 0.000 0.719 27 K HN 0.777 nan 8.250 nan 0.000 0.440 28 Q N -0.900 118.850 119.800 -0.084 0.000 2.451 28 Q HA 0.338 4.678 4.340 -0.001 0.000 0.281 28 Q C -1.711 174.174 176.000 -0.192 0.000 1.099 28 Q CA -0.927 54.782 55.803 -0.156 0.000 0.806 28 Q CB 2.161 30.815 28.738 -0.140 0.000 1.419 28 Q HN 0.042 nan 8.270 nan 0.000 0.427 29 F N 0.241 119.824 119.950 -0.611 0.000 2.540 29 F HA 0.518 5.044 4.527 -0.001 0.000 0.317 29 F C -0.926 174.508 175.800 -0.611 0.000 1.104 29 F CA -0.231 57.388 58.000 -0.634 0.000 0.913 29 F CB 2.126 40.644 39.000 -0.803 0.000 1.170 29 F HN 0.326 nan 8.300 nan 0.000 0.450 30 T N 4.941 118.890 114.554 -1.007 0.000 2.824 30 T HA 0.583 4.932 4.350 -0.001 0.000 0.282 30 T C -1.197 173.038 174.700 -0.774 0.000 0.993 30 T CA -0.576 61.128 62.100 -0.660 0.000 0.967 30 T CB 1.645 70.224 68.868 -0.480 0.000 0.960 30 T HN 0.326 nan 8.240 nan 0.000 0.441 31 V N 4.534 124.126 119.914 -0.537 0.000 2.384 31 V HA 0.403 4.522 4.120 -0.001 0.000 0.287 31 V C -0.375 175.454 176.094 -0.441 0.000 1.020 31 V CA -1.042 60.875 62.300 -0.637 0.000 0.850 31 V CB 1.402 32.528 31.823 -1.161 0.000 0.987 31 V HN 0.769 nan 8.190 nan 0.000 0.436 32 N N 4.677 123.157 118.700 -0.366 0.000 2.485 32 N HA 0.408 5.147 4.740 -0.001 0.000 0.243 32 N C -0.793 174.606 175.510 -0.185 0.000 0.987 32 N CA -0.363 52.551 53.050 -0.228 0.000 0.940 32 N CB 2.079 40.455 38.487 -0.186 0.000 1.122 32 N HN 0.537 nan 8.380 nan 0.000 0.509 33 L N 2.186 123.343 121.223 -0.110 0.000 2.295 33 L HA 0.534 4.873 4.340 -0.001 0.000 0.285 33 L C 0.143 177.050 176.870 0.061 0.000 1.035 33 L CA -0.156 54.678 54.840 -0.010 0.000 0.806 33 L CB 1.082 43.190 42.059 0.081 0.000 1.214 33 L HN 0.539 nan 8.230 nan 0.000 0.426 34 S N 2.607 118.363 115.700 0.094 0.000 2.667 34 S HA 0.568 5.038 4.470 -0.001 0.000 0.292 34 S C -0.934 173.793 174.600 0.212 0.000 1.126 34 S CA -0.675 57.605 58.200 0.134 0.000 0.881 34 S CB 1.483 64.733 63.200 0.083 0.000 1.132 34 S HN 0.771 nan 8.310 nan 0.000 0.492 35 H N 1.612 120.752 119.070 0.117 0.000 2.761 35 H HA 0.500 5.055 4.556 -0.001 0.000 0.263 35 H C -3.043 172.338 175.328 0.089 0.000 1.292 35 H CA -1.953 54.181 56.048 0.143 0.000 1.540 35 H CB 0.816 30.667 29.762 0.149 0.000 1.569 35 H HN 0.418 nan 8.280 nan 0.000 0.510 36 P HA 0.332 nan 4.420 nan 0.000 0.270 36 P C 0.540 178.002 177.300 0.270 0.000 1.223 36 P CA 0.849 64.067 63.100 0.197 0.000 0.785 36 P CB 0.931 32.699 31.700 0.113 0.000 0.923 37 G N 1.316 110.206 108.800 0.151 0.000 2.483 37 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.521 37 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.521 37 G C -0.131 174.800 174.900 0.051 0.000 1.278 37 G CA 0.119 45.293 45.100 0.124 0.000 0.965 37 G HN 0.719 nan 8.290 nan 0.000 0.504 38 N N -1.072 117.640 118.700 0.019 0.000 2.118 38 N HA 0.165 4.905 4.740 -0.001 0.000 0.226 38 N C 0.405 175.881 175.510 -0.056 0.000 1.305 38 N CA -0.025 53.009 53.050 -0.026 0.000 0.890 38 N CB 0.182 38.665 38.487 -0.007 0.000 1.118 38 N HN 0.644 nan 8.380 nan 0.000 0.511 39 L N 2.524 123.713 121.223 -0.058 0.000 2.349 39 L HA 0.431 4.770 4.340 -0.001 0.000 0.275 39 L C -1.914 174.861 176.870 -0.158 0.000 1.115 39 L CA -1.649 53.148 54.840 -0.072 0.000 0.820 39 L CB 0.968 43.010 42.059 -0.028 0.000 1.135 39 L HN -0.034 nan 8.230 nan 0.000 0.445 40 P HA 0.039 nan 4.420 nan 0.000 0.274 40 P C -0.062 177.178 177.300 -0.100 0.000 1.256 40 P CA -0.575 62.462 63.100 -0.105 0.000 0.795 40 P CB 0.991 32.666 31.700 -0.042 0.000 1.038 41 K N 1.441 121.804 120.400 -0.061 0.000 2.152 41 K HA -0.178 4.141 4.320 -0.001 0.000 0.206 41 K C 1.589 178.263 176.600 0.123 0.000 1.048 41 K CA 1.736 58.026 56.287 0.004 0.000 0.933 41 K CB -0.328 32.206 32.500 0.056 0.000 0.721 41 K HN 0.429 nan 8.250 nan 0.000 0.447 42 N N 0.539 119.322 118.700 0.138 0.000 2.457 42 N HA -0.108 4.631 4.740 -0.001 0.000 0.180 42 N C 1.471 177.184 175.510 0.339 0.000 1.050 42 N CA 1.478 54.682 53.050 0.257 0.000 0.906 42 N CB 0.205 38.782 38.487 0.151 0.000 0.968 42 N HN 0.259 nan 8.380 nan 0.000 0.445 43 V N -4.489 115.510 119.914 0.143 0.000 3.572 43 V HA 0.419 4.538 4.120 -0.001 0.000 0.260 43 V C 1.098 177.047 176.094 -0.242 0.000 1.324 43 V CA 0.159 62.520 62.300 0.102 0.000 1.068 43 V CB 0.013 31.873 31.823 0.062 0.000 0.837 43 V HN 0.122 nan 8.190 nan 0.000 0.450 44 M N 2.234 121.571 119.600 -0.439 0.000 3.470 44 M HA 0.633 5.113 4.480 -0.001 0.000 0.454 44 M C 0.439 176.347 176.300 -0.653 0.000 1.631 44 M CA -0.333 54.651 55.300 -0.526 0.000 0.732 44 M CB 0.145 32.642 32.600 -0.171 0.000 1.454 44 M HN 0.357 nan 8.290 nan 0.000 0.521 45 G N 0.601 108.928 108.800 -0.790 0.000 2.491 45 G HA2 0.383 4.343 3.960 -0.001 0.000 0.238 45 G HA3 0.383 4.343 3.960 -0.001 0.000 0.238 45 G C -0.858 173.866 174.900 -0.294 0.000 1.277 45 G CA -0.008 44.916 45.100 -0.294 0.000 0.851 45 G HN 0.584 nan 8.290 nan 0.000 0.573 46 H N 0.628 119.838 119.070 0.233 0.000 2.717 46 H HA 0.356 4.912 4.556 -0.001 0.000 0.366 46 H C -0.137 175.384 175.328 0.321 0.000 1.132 46 H CA -0.851 55.344 56.048 0.245 0.000 1.180 46 H CB 2.247 32.091 29.762 0.136 0.000 1.678 46 H HN 0.691 nan 8.280 nan 0.000 0.537 47 N N 0.531 119.531 118.700 0.500 0.000 2.545 47 N HA 0.243 4.983 4.740 -0.001 0.000 0.289 47 N C -1.419 174.424 175.510 0.556 0.000 1.279 47 N CA -0.967 52.356 53.050 0.456 0.000 0.824 47 N CB 1.711 40.415 38.487 0.362 0.000 1.395 47 N HN 0.615 nan 8.380 nan 0.000 0.526 48 W N 0.864 122.319 121.300 0.257 0.000 2.424 48 W HA 0.665 5.325 4.660 -0.000 0.000 0.318 48 W C -1.869 174.675 176.519 0.042 0.000 1.016 48 W CA -0.537 56.900 57.345 0.154 0.000 1.268 48 W CB 1.044 30.515 29.460 0.018 0.000 1.297 48 W HN 0.343 nan 8.180 nan 0.000 0.428 49 V N 7.471 127.026 119.914 -0.598 0.000 2.604 49 V HA 0.504 4.624 4.120 -0.001 0.000 0.305 49 V C -0.995 174.320 176.094 -1.299 0.000 1.043 49 V CA -1.059 60.792 62.300 -0.748 0.000 0.888 49 V CB 1.495 32.916 31.823 -0.670 0.000 0.995 49 V HN 0.399 nan 8.190 nan 0.000 0.429 50 L N 4.668 125.378 121.223 -0.856 0.000 2.341 50 L HA 0.926 5.265 4.340 -0.001 0.000 0.278 50 L C 0.001 176.722 176.870 -0.248 0.000 1.005 50 L CA 0.520 54.973 54.840 -0.645 0.000 0.818 50 L CB 1.809 43.515 42.059 -0.589 0.000 1.259 50 L HN 0.956 nan 8.230 nan 0.000 0.418 51 S N 1.075 116.778 115.700 0.005 0.000 2.688 51 S HA 0.679 5.149 4.470 -0.001 0.000 0.275 51 S C -0.366 174.397 174.600 0.271 0.000 1.175 51 S CA -0.176 58.127 58.200 0.172 0.000 0.818 51 S CB 0.912 64.264 63.200 0.254 0.000 1.157 51 S HN 0.903 nan 8.310 nan 0.000 0.482 52 T N -0.939 113.735 114.554 0.200 0.000 2.903 52 T HA 0.509 4.859 4.350 -0.001 0.000 0.314 52 T C 1.658 176.369 174.700 0.019 0.000 1.078 52 T CA -0.124 61.992 62.100 0.027 0.000 1.114 52 T CB 0.338 69.159 68.868 -0.078 0.000 0.987 52 T HN 1.384 nan 8.240 nan 0.000 0.548 53 A N 2.373 125.160 122.820 -0.055 0.000 1.908 53 A HA 0.096 4.415 4.320 -0.001 0.000 0.218 53 A C 2.689 180.229 177.584 -0.074 0.000 1.181 53 A CA 1.929 53.934 52.037 -0.053 0.000 0.627 53 A CB -1.525 17.432 19.000 -0.071 0.000 0.818 53 A HN 1.331 nan 8.150 nan 0.000 0.445 54 A N -0.649 122.126 122.820 -0.075 0.000 1.972 54 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 54 A C 1.674 179.221 177.584 -0.061 0.000 1.169 54 A CA 1.856 53.852 52.037 -0.068 0.000 0.635 54 A CB -0.385 18.578 19.000 -0.062 0.000 0.810 54 A HN 0.438 nan 8.150 nan 0.000 0.446 55 D N -1.347 119.028 120.400 -0.041 0.000 2.348 55 D HA 0.022 4.661 4.640 -0.001 0.000 0.211 55 D C 1.719 177.982 176.300 -0.063 0.000 0.998 55 D CA 0.441 54.426 54.000 -0.025 0.000 0.873 55 D CB -0.086 40.730 40.800 0.026 0.000 0.925 55 D HN 0.554 nan 8.370 nan 0.000 0.524 56 M N 0.350 119.865 119.600 -0.141 0.000 2.080 56 M HA -0.263 4.217 4.480 -0.001 0.000 0.260 56 M C 2.118 178.177 176.300 -0.402 0.000 1.068 56 M CA 1.630 56.676 55.300 -0.424 0.000 1.109 56 M CB 0.039 32.270 32.600 -0.615 0.000 1.342 56 M HN -0.115 nan 8.290 nan 0.000 0.405 57 Q N -0.489 119.158 119.800 -0.255 0.000 2.084 57 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 57 Q C 1.890 177.811 176.000 -0.132 0.000 0.978 57 Q CA 1.894 57.581 55.803 -0.192 0.000 0.844 57 Q CB -0.398 28.259 28.738 -0.134 0.000 0.898 57 Q HN 0.714 nan 8.270 nan 0.000 0.426 58 G N -0.018 108.726 108.800 -0.095 0.000 2.421 58 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.216 58 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.216 58 G C 1.428 176.308 174.900 -0.032 0.000 1.171 58 G CA 0.918 45.987 45.100 -0.052 0.000 0.775 58 G HN 0.296 nan 8.290 nan 0.000 0.543 59 V N 0.482 120.383 119.914 -0.022 0.000 2.332 59 V HA -0.179 3.941 4.120 -0.001 0.000 0.248 59 V C 3.022 179.145 176.094 0.047 0.000 1.055 59 V CA 1.555 63.885 62.300 0.050 0.000 1.038 59 V CB -0.343 31.586 31.823 0.176 0.000 0.651 59 V HN 0.249 nan 8.190 nan 0.000 0.450 60 V N -0.443 119.448 119.914 -0.039 0.000 2.307 60 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 60 V C 2.548 178.626 176.094 -0.026 0.000 1.045 60 V CA 2.549 64.829 62.300 -0.034 0.000 1.024 60 V CB -0.862 30.869 31.823 -0.154 0.000 0.651 60 V HN 0.597 nan 8.190 nan 0.000 0.449 61 T N -0.233 114.294 114.554 -0.045 0.000 2.674 61 T HA -0.189 4.160 4.350 -0.001 0.000 0.265 61 T C 1.660 176.354 174.700 -0.011 0.000 1.039 61 T CA 1.769 63.849 62.100 -0.034 0.000 1.150 61 T CB -0.384 68.459 68.868 -0.040 0.000 0.864 61 T HN 0.449 nan 8.240 nan 0.000 0.427 62 D N 0.750 121.148 120.400 -0.003 0.000 2.178 62 D HA -0.005 4.634 4.640 -0.001 0.000 0.202 62 D C 2.328 178.643 176.300 0.025 0.000 0.974 62 D CA 1.055 55.059 54.000 0.007 0.000 0.841 62 D CB -0.759 40.044 40.800 0.005 0.000 0.953 62 D HN 0.475 nan 8.370 nan 0.000 0.478 63 G N 0.962 109.789 108.800 0.045 0.000 2.418 63 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.217 63 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.217 63 G C 1.555 176.544 174.900 0.148 0.000 1.158 63 G CA 0.793 45.947 45.100 0.089 0.000 0.771 63 G HN 0.232 nan 8.290 nan 0.000 0.545 64 M N 1.021 120.671 119.600 0.084 0.000 2.065 64 M HA -0.045 4.435 4.480 -0.001 0.000 0.259 64 M C 2.722 179.083 176.300 0.102 0.000 1.069 64 M CA 2.052 57.396 55.300 0.074 0.000 1.110 64 M CB -0.174 32.406 32.600 -0.035 0.000 1.328 64 M HN 0.257 nan 8.290 nan 0.000 0.405 65 A N -0.663 122.182 122.820 0.042 0.000 2.019 65 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 65 A C 2.079 179.666 177.584 0.005 0.000 1.164 65 A CA 2.034 54.081 52.037 0.017 0.000 0.644 65 A CB -0.738 18.264 19.000 0.003 0.000 0.805 65 A HN 0.650 nan 8.150 nan 0.000 0.449 66 S N -1.319 114.386 115.700 0.007 0.000 2.414 66 S HA 0.376 4.846 4.470 -0.001 0.000 0.227 66 S C 1.156 175.679 174.600 -0.129 0.000 1.022 66 S CA 0.823 58.997 58.200 -0.043 0.000 0.958 66 S CB -0.399 62.780 63.200 -0.035 0.000 0.797 66 S HN 1.729 nan 8.310 nan 0.000 0.493 67 G N 0.690 109.369 108.800 -0.202 0.000 2.707 67 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.686 67 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.686 67 G C 0.076 174.368 174.900 -1.013 0.000 1.315 67 G CA -0.253 44.567 45.100 -0.466 0.000 0.832 67 G HN 0.282 nan 8.290 nan 0.000 0.573 68 L N -0.070 120.529 121.223 -1.039 0.000 2.083 68 L HA 0.066 4.406 4.340 -0.001 0.000 0.209 68 L C 2.295 178.936 176.870 -0.381 0.000 1.083 68 L CA 2.995 57.337 54.840 -0.830 0.000 0.752 68 L CB -0.422 41.456 42.059 -0.302 0.000 0.899 68 L HN 0.614 nan 8.230 nan 0.000 0.433 69 D N -0.171 120.074 120.400 -0.259 0.000 2.310 69 D HA -0.124 4.516 4.640 -0.001 0.000 0.212 69 D C 1.384 177.610 176.300 -0.122 0.000 0.965 69 D CA 1.004 54.921 54.000 -0.139 0.000 0.879 69 D CB -0.002 40.739 40.800 -0.099 0.000 0.921 69 D HN 0.455 nan 8.370 nan 0.000 0.510 70 K N 0.568 120.861 120.400 -0.177 0.000 2.440 70 K HA 0.036 4.355 4.320 -0.001 0.000 0.206 70 K C -0.429 176.109 176.600 -0.103 0.000 1.025 70 K CA -0.192 56.025 56.287 -0.117 0.000 1.135 70 K CB 0.985 33.420 32.500 -0.109 0.000 0.856 70 K HN -0.193 nan 8.250 nan 0.000 0.502 71 D N 0.444 120.771 120.400 -0.122 0.000 2.911 71 D HA -0.212 4.427 4.640 -0.001 0.000 0.227 71 D C -0.831 175.519 176.300 0.084 0.000 1.164 71 D CA 0.889 54.890 54.000 0.001 0.000 0.782 71 D CB -1.615 39.235 40.800 0.085 0.000 1.094 71 D HN 0.357 nan 8.370 nan 0.000 0.425 72 Y N -2.733 117.558 120.300 -0.015 0.000 3.305 72 Y HA -0.273 4.276 4.550 -0.001 0.000 0.212 72 Y C 0.375 176.260 175.900 -0.026 0.000 1.248 72 Y CA 0.581 58.656 58.100 -0.042 0.000 1.359 72 Y CB -1.551 36.868 38.460 -0.068 0.000 1.407 72 Y HN 0.313 nan 8.280 nan 0.000 0.572 73 L N 0.029 121.275 121.223 0.039 0.000 2.431 73 L HA 0.368 4.708 4.340 -0.001 0.000 0.266 73 L C 0.197 177.048 176.870 -0.031 0.000 0.978 73 L CA -1.214 53.618 54.840 -0.013 0.000 0.822 73 L CB 2.138 44.120 42.059 -0.128 0.000 1.310 73 L HN 0.056 nan 8.230 nan 0.000 0.409 74 K N 3.931 124.321 120.400 -0.016 0.000 2.436 74 K HA 0.171 4.491 4.320 -0.001 0.000 0.282 74 K C -2.273 174.312 176.600 -0.026 0.000 1.044 74 K CA -1.087 55.190 56.287 -0.016 0.000 1.028 74 K CB 0.622 33.120 32.500 -0.004 0.000 0.919 74 K HN 0.154 nan 8.250 nan 0.000 0.474 75 P HA -0.064 nan 4.420 nan 0.000 0.262 75 P C -1.081 176.220 177.300 0.001 0.000 1.182 75 P CA 0.500 63.593 63.100 -0.011 0.000 0.761 75 P CB 0.382 32.079 31.700 -0.005 0.000 0.795 76 D N -0.525 119.883 120.400 0.014 0.000 2.945 76 D HA -0.178 4.461 4.640 -0.001 0.000 0.225 76 D C -0.021 176.293 176.300 0.023 0.000 1.158 76 D CA 0.918 54.935 54.000 0.028 0.000 0.805 76 D CB -1.298 39.518 40.800 0.026 0.000 1.098 76 D HN 0.459 nan 8.370 nan 0.000 0.426 77 D N 0.790 121.197 120.400 0.012 0.000 2.426 77 D HA 0.023 4.663 4.640 -0.001 0.000 0.261 77 D C 1.412 177.730 176.300 0.030 0.000 1.245 77 D CA 0.816 54.825 54.000 0.015 0.000 0.917 77 D CB 0.758 41.561 40.800 0.005 0.000 1.123 77 D HN 0.197 nan 8.370 nan 0.000 0.508 78 S N 4.016 119.734 115.700 0.030 0.000 2.469 78 S HA -0.153 4.316 4.470 -0.001 0.000 0.238 78 S C 1.538 176.164 174.600 0.043 0.000 0.998 78 S CA 0.599 58.821 58.200 0.036 0.000 0.957 78 S CB 0.019 63.237 63.200 0.030 0.000 0.764 78 S HN 0.535 nan 8.310 nan 0.000 0.514 79 R N 0.414 120.940 120.500 0.043 0.000 2.240 79 R HA 0.237 4.577 4.340 -0.001 0.000 0.203 79 R C -0.259 176.080 176.300 0.064 0.000 1.011 79 R CA 0.206 56.339 56.100 0.055 0.000 1.007 79 R CB 0.001 30.334 30.300 0.054 0.000 0.911 79 R HN 0.286 nan 8.270 nan 0.000 0.468 80 V N 2.165 122.111 119.914 0.054 0.000 2.389 80 V HA 0.063 4.183 4.120 -0.001 0.000 0.264 80 V C 1.422 177.539 176.094 0.038 0.000 1.049 80 V CA 0.081 62.407 62.300 0.044 0.000 0.932 80 V CB 0.986 32.832 31.823 0.037 0.000 1.011 80 V HN 0.207 nan 8.190 nan 0.000 0.475 81 I N 3.516 124.075 120.570 -0.019 0.000 2.353 81 I HA 0.116 4.286 4.170 -0.001 0.000 0.248 81 I C 1.116 177.174 176.117 -0.098 0.000 1.119 81 I CA 1.312 62.570 61.300 -0.071 0.000 1.417 81 I CB 0.105 38.006 38.000 -0.165 0.000 1.078 81 I HN 0.722 nan 8.210 nan 0.000 0.421 82 A N -0.171 122.585 122.820 -0.107 0.000 2.605 82 A HA 0.667 4.987 4.320 -0.001 0.000 0.294 82 A C -1.389 176.266 177.584 0.118 0.000 1.062 82 A CA -0.489 51.532 52.037 -0.026 0.000 0.682 82 A CB 0.897 19.789 19.000 -0.180 0.000 1.278 82 A HN 0.469 nan 8.150 nan 0.000 0.410 83 H N -1.529 117.613 119.070 0.120 0.000 3.064 83 H HA 0.745 5.301 4.556 -0.001 0.000 0.352 83 H C -0.168 175.288 175.328 0.213 0.000 1.260 83 H CA -0.157 55.988 56.048 0.162 0.000 1.160 83 H CB 0.742 30.542 29.762 0.063 0.000 1.879 83 H HN 0.932 nan 8.280 nan 0.000 0.544 84 T N -0.845 113.901 114.554 0.321 0.000 2.770 84 T HA 0.315 4.664 4.350 -0.001 0.000 0.281 84 T C 0.344 175.245 174.700 0.335 0.000 0.981 84 T CA -0.798 61.439 62.100 0.229 0.000 0.955 84 T CB 0.832 69.853 68.868 0.256 0.000 1.060 84 T HN 0.897 nan 8.240 nan 0.000 0.531 85 K N -0.212 120.331 120.400 0.239 0.000 2.117 85 K HA 0.481 4.801 4.320 -0.001 0.000 0.240 85 K C -0.453 176.300 176.600 0.256 0.000 1.031 85 K CA -1.009 55.426 56.287 0.245 0.000 0.909 85 K CB 0.272 32.872 32.500 0.166 0.000 1.097 85 K HN 0.440 nan 8.250 nan 0.000 0.492 86 L N 2.307 123.673 121.223 0.238 0.000 2.331 86 L HA 0.340 4.679 4.340 -0.001 0.000 0.278 86 L C -0.468 176.533 176.870 0.219 0.000 1.106 86 L CA -0.152 54.847 54.840 0.265 0.000 0.824 86 L CB 0.455 42.682 42.059 0.280 0.000 1.142 86 L HN 0.695 nan 8.230 nan 0.000 0.443 87 I N 1.584 122.300 120.570 0.244 0.000 2.740 87 I HA 0.933 5.102 4.170 -0.001 0.000 0.303 87 I C 0.212 176.430 176.117 0.168 0.000 1.044 87 I CA -0.658 60.759 61.300 0.195 0.000 1.064 87 I CB 1.920 40.048 38.000 0.214 0.000 1.249 87 I HN 0.603 nan 8.210 nan 0.000 0.433 88 G N 1.801 110.615 108.800 0.022 0.000 2.705 88 G HA2 0.523 4.483 3.960 -0.001 0.000 0.299 88 G HA3 0.523 4.483 3.960 -0.001 0.000 0.299 88 G C -0.505 174.102 174.900 -0.489 0.000 1.315 88 G CA -0.614 44.354 45.100 -0.220 0.000 1.045 88 G HN 0.933 nan 8.290 nan 0.000 0.517 89 S N -1.364 113.858 115.700 -0.796 0.000 2.558 89 S HA 0.388 4.858 4.470 -0.001 0.000 0.288 89 S C 1.450 175.934 174.600 -0.192 0.000 1.318 89 S CA 0.713 58.548 58.200 -0.610 0.000 1.056 89 S CB 0.811 63.779 63.200 -0.386 0.000 0.853 89 S HN 2.488 nan 8.310 nan 0.000 0.505 90 G N 1.641 110.406 108.800 -0.059 0.000 2.179 90 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 90 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 90 G C -0.144 174.766 174.900 0.016 0.000 0.977 90 G CA 0.452 45.549 45.100 -0.005 0.000 0.641 90 G HN 0.832 nan 8.290 nan 0.000 0.533 91 E N 0.109 120.326 120.200 0.028 0.000 2.239 91 E HA 0.665 5.014 4.350 -0.001 0.000 0.261 91 E C 0.211 176.863 176.600 0.086 0.000 1.016 91 E CA -0.556 55.873 56.400 0.048 0.000 0.882 91 E CB 1.167 30.894 29.700 0.046 0.000 1.190 91 E HN 0.541 nan 8.360 nan 0.000 0.415 92 K N 0.407 120.850 120.400 0.072 0.000 2.536 92 K HA 0.621 4.940 4.320 -0.001 0.000 0.269 92 K C -1.653 174.984 176.600 0.062 0.000 0.965 92 K CA -0.853 55.478 56.287 0.073 0.000 0.860 92 K CB 2.242 34.767 32.500 0.042 0.000 1.423 92 K HN 0.344 nan 8.250 nan 0.000 0.438 93 D N -0.319 120.115 120.400 0.057 0.000 2.609 93 D HA 0.477 5.116 4.640 -0.001 0.000 0.239 93 D C -1.583 174.717 176.300 -0.001 0.000 1.229 93 D CA -0.253 53.771 54.000 0.041 0.000 0.808 93 D CB 2.692 43.540 40.800 0.081 0.000 1.448 93 D HN 0.577 nan 8.370 nan 0.000 0.433 94 S N 0.064 115.750 115.700 -0.024 0.000 2.568 94 S HA 0.745 5.215 4.470 -0.001 0.000 0.293 94 S C -1.359 173.207 174.600 -0.057 0.000 1.089 94 S CA -0.751 57.404 58.200 -0.075 0.000 0.945 94 S CB 1.975 65.115 63.200 -0.100 0.000 1.077 94 S HN 0.384 nan 8.310 nan 0.000 0.485 95 V N 2.119 121.985 119.914 -0.080 0.000 2.709 95 V HA 0.732 4.852 4.120 -0.001 0.000 0.308 95 V C -1.094 174.994 176.094 -0.011 0.000 1.062 95 V CA -0.064 62.229 62.300 -0.012 0.000 0.901 95 V CB 2.147 34.015 31.823 0.075 0.000 1.003 95 V HN 0.950 nan 8.190 nan 0.000 0.425 96 T N 7.739 122.302 114.554 0.015 0.000 2.807 96 T HA 0.759 5.108 4.350 -0.001 0.000 0.279 96 T C -0.885 173.884 174.700 0.114 0.000 0.993 96 T CA -0.127 61.954 62.100 -0.032 0.000 0.970 96 T CB 1.024 69.832 68.868 -0.098 0.000 0.950 96 T HN 0.717 nan 8.240 nan 0.000 0.441 97 F N -0.551 119.411 119.950 0.020 0.000 2.613 97 F HA 0.710 5.236 4.527 -0.001 0.000 0.314 97 F C -0.901 174.927 175.800 0.046 0.000 1.075 97 F CA -1.430 56.595 58.000 0.041 0.000 0.945 97 F CB 0.934 39.977 39.000 0.073 0.000 1.310 97 F HN 0.192 nan 8.300 nan 0.000 0.467 98 D N 1.829 122.356 120.400 0.211 0.000 2.348 98 D HA 0.184 4.824 4.640 -0.001 0.000 0.253 98 D C 1.194 177.590 176.300 0.159 0.000 1.161 98 D CA -0.066 53.995 54.000 0.102 0.000 0.876 98 D CB 2.097 42.956 40.800 0.098 0.000 1.160 98 D HN 0.487 nan 8.370 nan 0.000 0.459 99 V N 2.489 122.421 119.914 0.029 0.000 2.626 99 V HA -0.227 3.892 4.120 -0.001 0.000 0.252 99 V C 2.341 178.475 176.094 0.066 0.000 1.067 99 V CA 1.945 64.271 62.300 0.044 0.000 1.081 99 V CB -0.548 31.259 31.823 -0.026 0.000 0.686 99 V HN 0.632 nan 8.190 nan 0.000 0.468 100 S N 0.080 115.815 115.700 0.058 0.000 2.469 100 S HA -0.207 4.263 4.470 -0.001 0.000 0.238 100 S C 1.756 176.397 174.600 0.068 0.000 0.998 100 S CA 1.114 59.346 58.200 0.054 0.000 0.957 100 S CB -0.481 62.746 63.200 0.045 0.000 0.764 100 S HN 0.662 nan 8.310 nan 0.000 0.514 101 K N 0.520 120.974 120.400 0.091 0.000 2.362 101 K HA 0.165 4.485 4.320 -0.001 0.000 0.200 101 K C 0.167 176.788 176.600 0.035 0.000 1.046 101 K CA 0.390 56.721 56.287 0.074 0.000 0.952 101 K CB -0.293 32.258 32.500 0.085 0.000 0.753 101 K HN 0.453 nan 8.250 nan 0.000 0.466 102 L N 2.058 123.282 121.223 0.002 0.000 2.312 102 L HA 0.221 4.560 4.340 -0.001 0.000 0.281 102 L C 0.017 176.953 176.870 0.110 0.000 1.070 102 L CA -0.699 54.099 54.840 -0.069 0.000 0.805 102 L CB 0.849 42.788 42.059 -0.199 0.000 1.174 102 L HN -0.130 nan 8.230 nan 0.000 0.434 103 K N 2.378 122.937 120.400 0.265 0.000 2.207 103 K HA 0.353 4.673 4.320 -0.001 0.000 0.255 103 K C -0.397 176.309 176.600 0.177 0.000 0.941 103 K CA -0.963 55.435 56.287 0.185 0.000 0.825 103 K CB 1.840 34.436 32.500 0.161 0.000 1.119 103 K HN 0.358 nan 8.250 nan 0.000 0.430 104 E N 0.379 120.643 120.200 0.105 0.000 2.452 104 E HA 0.073 4.423 4.350 -0.001 0.000 0.261 104 E C 1.016 177.652 176.600 0.061 0.000 0.987 104 E CA 1.401 57.849 56.400 0.080 0.000 0.926 104 E CB 0.531 30.262 29.700 0.052 0.000 0.934 104 E HN 0.814 nan 8.360 nan 0.000 0.452 105 G N 3.721 112.550 108.800 0.049 0.000 2.336 105 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.233 105 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.233 105 G C 0.505 175.387 174.900 -0.029 0.000 1.053 105 G CA 0.562 45.669 45.100 0.013 0.000 0.625 105 G HN 0.519 nan 8.290 nan 0.000 0.511 106 E N 1.392 121.559 120.200 -0.055 0.000 2.408 106 E HA 0.511 4.861 4.350 -0.001 0.000 0.259 106 E C 0.276 176.665 176.600 -0.351 0.000 1.110 106 E CA 0.064 56.318 56.400 -0.243 0.000 0.929 106 E CB 0.358 29.839 29.700 -0.365 0.000 0.971 106 E HN 0.293 nan 8.360 nan 0.000 0.438 107 Q N 2.426 121.972 119.800 -0.422 0.000 2.307 107 Q HA 0.293 4.633 4.340 -0.001 0.000 0.262 107 Q C -1.134 174.599 176.000 -0.445 0.000 0.961 107 Q CA -0.433 55.197 55.803 -0.290 0.000 0.882 107 Q CB 1.248 29.899 28.738 -0.145 0.000 1.264 107 Q HN 0.510 nan 8.270 nan 0.000 0.446 108 Y N 0.951 121.270 120.300 0.031 0.000 2.468 108 Y HA 0.586 5.136 4.550 -0.001 0.000 0.342 108 Y C 0.290 176.225 175.900 0.057 0.000 1.021 108 Y CA -0.672 57.452 58.100 0.040 0.000 1.079 108 Y CB 1.828 40.312 38.460 0.040 0.000 1.226 108 Y HN 0.401 nan 8.280 nan 0.000 0.460 109 M N 3.405 123.141 119.600 0.228 0.000 2.572 109 M HA 0.494 4.973 4.480 -0.001 0.000 0.299 109 M C -1.393 174.999 176.300 0.153 0.000 1.205 109 M CA -0.832 54.563 55.300 0.158 0.000 0.876 109 M CB 2.471 35.136 32.600 0.108 0.000 1.728 109 M HN 0.622 nan 8.290 nan 0.000 0.458 110 F N 0.959 120.887 119.950 -0.036 0.000 2.507 110 F HA 0.986 5.512 4.527 -0.001 0.000 0.327 110 F C -1.169 174.553 175.800 -0.129 0.000 1.068 110 F CA -1.049 56.639 58.000 -0.520 0.000 0.965 110 F CB 1.071 39.593 39.000 -0.797 0.000 1.192 110 F HN 0.536 nan 8.300 nan 0.000 0.476 111 F N -0.168 119.699 119.950 -0.139 0.000 2.807 111 F HA 0.534 5.061 4.527 -0.001 0.000 0.316 111 F C -1.607 174.350 175.800 0.263 0.000 1.162 111 F CA -1.869 56.186 58.000 0.091 0.000 0.910 111 F CB 0.413 39.393 39.000 -0.033 0.000 1.314 111 F HN 0.849 nan 8.300 nan 0.000 0.454 112 C N 1.529 121.144 119.300 0.525 0.000 2.341 112 C HA 0.664 5.123 4.460 -0.001 0.000 0.338 112 C C 1.301 176.527 174.990 0.393 0.000 1.257 112 C CA 0.623 59.895 59.018 0.423 0.000 1.883 112 C CB 0.628 28.555 27.740 0.311 0.000 2.334 112 C HN 1.039 nan 8.230 nan 0.000 0.524 113 T N 2.053 116.803 114.554 0.328 0.000 3.105 113 T HA 0.185 4.535 4.350 -0.001 0.000 0.253 113 T C 0.234 174.943 174.700 0.016 0.000 1.047 113 T CA -0.232 62.001 62.100 0.222 0.000 0.944 113 T CB -0.373 68.637 68.868 0.236 0.000 1.016 113 T HN 0.633 nan 8.240 nan 0.000 0.544 114 F N 3.732 123.591 119.950 -0.152 0.000 2.607 114 F HA 0.310 4.837 4.527 -0.000 0.000 0.374 114 F C -2.274 173.142 175.800 -0.639 0.000 1.104 114 F CA -2.262 55.383 58.000 -0.591 0.000 1.296 114 F CB 0.431 39.022 39.000 -0.681 0.000 1.085 114 F HN -0.028 nan 8.300 nan 0.000 0.584 115 P HA 0.097 nan 4.420 nan 0.000 0.258 115 P C 0.396 177.600 177.300 -0.160 0.000 1.172 115 P CA 1.747 64.487 63.100 -0.600 0.000 0.762 115 P CB 0.252 31.514 31.700 -0.731 0.000 0.764 116 G N 2.471 111.257 108.800 -0.023 0.000 2.217 116 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.246 116 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.246 116 G C 1.029 176.073 174.900 0.240 0.000 0.990 116 G CA 0.076 45.242 45.100 0.110 0.000 0.627 116 G HN 0.657 nan 8.290 nan 0.000 0.522 117 H N 0.686 119.807 119.070 0.085 0.000 2.482 117 H HA 0.064 4.620 4.556 -0.001 0.000 0.286 117 H C 2.864 178.202 175.328 0.015 0.000 1.017 117 H CA 1.138 57.224 56.048 0.063 0.000 1.322 117 H CB 0.262 30.099 29.762 0.125 0.000 1.426 117 H HN 0.609 nan 8.280 nan 0.000 0.546 118 S N 0.860 116.649 115.700 0.148 0.000 2.447 118 S HA -0.067 4.403 4.470 -0.001 0.000 0.233 118 S C 2.280 176.886 174.600 0.011 0.000 1.006 118 S CA 0.566 58.816 58.200 0.082 0.000 0.957 118 S CB -0.082 63.125 63.200 0.012 0.000 0.773 118 S HN 0.400 nan 8.310 nan 0.000 0.507 119 A N 1.278 124.099 122.820 0.002 0.000 1.933 119 A HA 0.146 4.465 4.320 -0.001 0.000 0.218 119 A C 2.180 179.751 177.584 -0.023 0.000 1.175 119 A CA 1.473 53.497 52.037 -0.022 0.000 0.628 119 A CB -0.609 18.381 19.000 -0.017 0.000 0.814 119 A HN 0.510 nan 8.150 nan 0.000 0.444 120 L N -1.361 119.847 121.223 -0.024 0.000 2.316 120 L HA 0.304 4.644 4.340 -0.001 0.000 0.207 120 L C 1.176 178.028 176.870 -0.030 0.000 1.070 120 L CA 0.791 55.609 54.840 -0.037 0.000 0.820 120 L CB -0.131 41.887 42.059 -0.068 0.000 0.992 120 L HN 0.301 nan 8.230 nan 0.000 0.466 121 M N 2.004 121.572 119.600 -0.054 0.000 3.176 121 M HA 0.211 4.691 4.480 -0.001 0.000 0.284 121 M C -0.602 175.819 176.300 0.201 0.000 1.392 121 M CA 0.167 55.421 55.300 -0.077 0.000 1.520 121 M CB -0.413 31.904 32.600 -0.471 0.000 1.100 121 M HN 0.066 nan 8.290 nan 0.000 0.555 122 K N 0.066 120.546 120.400 0.134 0.000 2.575 122 K HA 0.934 5.253 4.320 -0.001 0.000 0.279 122 K C -0.939 175.390 176.600 -0.451 0.000 0.969 122 K CA -1.049 55.167 56.287 -0.118 0.000 0.868 122 K CB 2.168 34.625 32.500 -0.072 0.000 1.457 122 K HN 0.353 nan 8.250 nan 0.000 0.426 123 G N 0.134 108.304 108.800 -1.050 0.000 2.550 123 G HA2 0.465 4.425 3.960 -0.001 0.000 0.293 123 G HA3 0.465 4.425 3.960 -0.001 0.000 0.293 123 G C -1.242 173.369 174.900 -0.481 0.000 1.402 123 G CA -0.486 44.154 45.100 -0.766 0.000 0.784 123 G HN 0.816 nan 8.290 nan 0.000 0.482 124 T N -1.814 112.749 114.554 0.015 0.000 2.922 124 T HA 0.695 5.045 4.350 -0.001 0.000 0.285 124 T C -0.329 174.596 174.700 0.375 0.000 1.005 124 T CA -0.532 61.663 62.100 0.159 0.000 1.061 124 T CB 1.745 70.684 68.868 0.120 0.000 1.007 124 T HN 0.960 nan 8.240 nan 0.000 0.502 125 L N 1.681 123.096 121.223 0.321 0.000 2.409 125 L HA 0.680 5.019 4.340 -0.001 0.000 0.272 125 L C -1.027 175.962 176.870 0.199 0.000 0.980 125 L CA -0.223 54.782 54.840 0.276 0.000 0.826 125 L CB 2.094 44.334 42.059 0.300 0.000 1.268 125 L HN 0.943 nan 8.230 nan 0.000 0.407 126 T N 5.088 119.707 114.554 0.108 0.000 2.921 126 T HA 0.463 4.812 4.350 -0.001 0.000 0.297 126 T C -0.369 174.344 174.700 0.022 0.000 1.013 126 T CA -0.530 61.628 62.100 0.096 0.000 0.990 126 T CB 1.621 70.540 68.868 0.085 0.000 1.023 126 T HN 0.409 nan 8.240 nan 0.000 0.447 127 L N 2.827 124.074 121.223 0.040 0.000 2.461 127 L HA 0.415 4.755 4.340 -0.001 0.000 0.272 127 L C 0.545 177.419 176.870 0.007 0.000 1.197 127 L CA -0.003 54.839 54.840 0.004 0.000 0.836 127 L CB 0.495 42.575 42.059 0.034 0.000 1.105 127 L HN 0.552 nan 8.230 nan 0.000 0.477 128 K N 0.000 120.395 120.400 -0.009 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.288 56.287 0.002 0.000 0.838 128 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543