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 1fwv_1_A DATA FIRST_RESID 2 DATA SEQUENCE DARQFLIYNE DHKRcVDALS AISVQTATcN PEAESQKFRW VSDSQIMSVA DATA SEQUENCE FKLcLGVPSK TDWASVTLYA cDSKSEYQKW EcKNDTLFGI KGTELYFNYG DATA SEQUENCE NRQEKNIKLY KGSGLWSRWK VYGTTDDLcS RGYE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.339 176.300 0.065 0.000 2.045 2 D CA 0.000 54.027 54.000 0.045 0.000 0.868 2 D CB 0.000 40.829 40.800 0.048 0.000 0.688 3 A N 3.734 126.593 122.820 0.064 0.000 2.042 3 A HA -0.216 4.100 4.320 -0.006 0.000 0.222 3 A C 1.921 179.569 177.584 0.106 0.000 1.167 3 A CA 1.508 53.588 52.037 0.071 0.000 0.649 3 A CB -0.209 18.822 19.000 0.051 0.000 0.809 3 A HN 0.634 nan 8.150 nan 0.000 0.457 4 R N -0.397 120.175 120.500 0.120 0.000 2.115 4 R HA -0.032 4.304 4.340 -0.006 0.000 0.230 4 R C 0.516 176.987 176.300 0.286 0.000 1.111 4 R CA 0.630 56.836 56.100 0.177 0.000 0.976 4 R CB -0.157 30.241 30.300 0.164 0.000 0.870 4 R HN 0.679 nan 8.270 nan 0.000 0.445 5 Q N 0.496 120.406 119.800 0.183 0.000 2.364 5 Q HA 0.178 4.514 4.340 -0.006 0.000 0.267 5 Q C -0.676 175.471 176.000 0.245 0.000 0.999 5 Q CA 0.357 56.233 55.803 0.122 0.000 0.886 5 Q CB 0.576 29.326 28.738 0.020 0.000 1.243 5 Q HN 0.089 nan 8.270 nan 0.000 0.415 6 F N -1.159 118.835 119.950 0.074 0.000 2.779 6 F HA 0.653 5.176 4.527 -0.007 0.000 0.316 6 F C -2.132 173.747 175.800 0.132 0.000 1.164 6 F CA -1.498 56.560 58.000 0.096 0.000 0.924 6 F CB 0.754 39.811 39.000 0.094 0.000 1.348 6 F HN 0.210 nan 8.300 nan 0.000 0.467 7 L N 2.265 123.709 121.223 0.368 0.000 2.329 7 L HA 0.565 4.901 4.340 -0.006 0.000 0.279 7 L C -0.526 176.575 176.870 0.386 0.000 1.014 7 L CA -0.646 54.345 54.840 0.251 0.000 0.814 7 L CB 1.777 43.921 42.059 0.141 0.000 1.257 7 L HN 0.552 nan 8.230 nan 0.000 0.424 8 I N 3.423 124.116 120.570 0.205 0.000 2.301 8 I HA 0.185 4.352 4.170 -0.006 0.000 0.292 8 I C -1.037 175.324 176.117 0.406 0.000 1.046 8 I CA -0.469 60.940 61.300 0.182 0.000 1.282 8 I CB 0.424 38.241 38.000 -0.305 0.000 1.409 8 I HN 0.464 nan 8.210 nan 0.000 0.484 9 Y N 7.892 128.419 120.300 0.378 0.000 2.377 9 Y HA 0.356 4.904 4.550 -0.003 0.000 0.339 9 Y C -0.325 175.735 175.900 0.268 0.000 1.011 9 Y CA -0.821 57.489 58.100 0.351 0.000 1.093 9 Y CB 1.260 39.947 38.460 0.379 0.000 1.201 9 Y HN 0.527 nan 8.280 nan 0.000 0.455 10 N N 5.705 124.065 118.700 -0.567 0.000 2.469 10 N HA 0.074 4.810 4.740 -0.006 0.000 0.253 10 N C 0.490 175.398 175.510 -1.003 0.000 0.970 10 N CA -0.029 52.481 53.050 -0.900 0.000 0.940 10 N CB 1.293 39.105 38.487 -1.124 0.000 1.128 10 N HN 1.080 nan 8.380 nan 0.000 0.503 11 E N 2.919 122.689 120.200 -0.717 0.000 2.058 11 E HA -0.261 4.085 4.350 -0.006 0.000 0.194 11 E C 0.575 177.050 176.600 -0.209 0.000 0.997 11 E CA 1.592 57.754 56.400 -0.398 0.000 0.801 11 E CB 0.120 29.800 29.700 -0.032 0.000 0.746 11 E HN 0.665 nan 8.360 nan 0.000 0.450 12 D N -0.741 119.568 120.400 -0.151 0.000 2.116 12 D HA -0.182 4.455 4.640 -0.006 0.000 0.193 12 D C 1.569 177.782 176.300 -0.146 0.000 0.998 12 D CA 1.578 55.525 54.000 -0.089 0.000 0.836 12 D CB -0.072 40.737 40.800 0.016 0.000 0.951 12 D HN 0.321 nan 8.370 nan 0.000 0.449 13 H N -0.503 118.505 119.070 -0.104 0.000 2.544 13 H HA 0.261 4.811 4.556 -0.011 0.000 0.269 13 H C 0.256 175.548 175.328 -0.060 0.000 0.970 13 H CA 0.527 56.532 56.048 -0.073 0.000 1.219 13 H CB 0.263 29.984 29.762 -0.070 0.000 1.421 13 H HN 0.008 nan 8.280 nan 0.000 0.555 14 K N 0.508 120.882 120.400 -0.042 0.000 3.150 14 K HA -0.215 4.102 4.320 -0.006 0.000 0.267 14 K C -0.579 176.107 176.600 0.143 0.000 1.028 14 K CA 0.358 56.699 56.287 0.091 0.000 0.753 14 K CB -1.046 31.567 32.500 0.188 0.000 1.288 14 K HN 0.355 nan 8.250 nan 0.000 0.473 15 R N -0.760 119.742 120.500 0.003 0.000 2.837 15 R HA 0.582 4.918 4.340 -0.006 0.000 0.271 15 R C -0.812 175.527 176.300 0.064 0.000 0.993 15 R CA -0.859 55.260 56.100 0.031 0.000 0.931 15 R CB 1.935 32.205 30.300 -0.050 0.000 1.206 15 R HN 0.167 nan 8.270 nan 0.000 0.474 16 c N 0.976 119.607 118.600 0.051 0.000 2.529 16 c HA 0.463 5.030 4.570 -0.006 0.000 0.329 16 c C 0.209 174.323 174.090 0.041 0.000 1.194 16 c CA -0.765 55.623 56.329 0.100 0.000 1.779 16 c CB 1.748 44.248 42.510 -0.017 0.000 2.322 16 c HN 0.517 nan 8.230 nan 0.000 0.500 17 V N 2.657 122.609 119.914 0.063 0.000 2.673 17 V HA 0.143 4.259 4.120 -0.006 0.000 0.303 17 V C -0.039 176.109 176.094 0.091 0.000 1.046 17 V CA 0.947 63.225 62.300 -0.037 0.000 1.126 17 V CB 0.738 32.412 31.823 -0.249 0.000 0.934 17 V HN 0.871 nan 8.190 nan 0.000 0.487 18 D N 3.431 123.852 120.400 0.035 0.000 2.620 18 D HA 0.557 5.193 4.640 -0.006 0.000 0.252 18 D C -0.276 176.066 176.300 0.071 0.000 1.207 18 D CA -0.292 53.744 54.000 0.059 0.000 0.884 18 D CB 1.705 42.492 40.800 -0.022 0.000 1.262 18 D HN 0.739 nan 8.370 nan 0.000 0.552 19 A N 4.436 127.333 122.820 0.128 0.000 2.347 19 A HA 0.374 4.690 4.320 -0.006 0.000 0.287 19 A C 0.976 178.627 177.584 0.112 0.000 1.199 19 A CA -0.277 51.814 52.037 0.091 0.000 0.851 19 A CB 0.150 19.231 19.000 0.135 0.000 1.118 19 A HN 0.764 nan 8.150 nan 0.000 0.525 20 L N 2.036 123.234 121.223 -0.041 0.000 2.357 20 L HA 0.153 4.490 4.340 -0.006 0.000 0.211 20 L C 1.056 177.892 176.870 -0.057 0.000 1.075 20 L CA 1.074 55.919 54.840 0.009 0.000 0.830 20 L CB -0.073 41.962 42.059 -0.040 0.000 0.996 20 L HN 0.895 nan 8.230 nan 0.000 0.467 21 S N -2.836 112.577 115.700 -0.478 0.000 2.655 21 S HA 0.438 4.904 4.470 -0.006 0.000 0.266 21 S C 0.283 174.398 174.600 -0.807 0.000 1.149 21 S CA -0.209 57.571 58.200 -0.699 0.000 0.818 21 S CB 1.261 64.319 63.200 -0.237 0.000 1.130 21 S HN -0.047 nan 8.310 nan 0.000 0.476 22 A N 0.636 123.079 122.820 -0.629 0.000 2.076 22 A HA 0.114 4.430 4.320 -0.006 0.000 0.220 22 A C 1.676 179.029 177.584 -0.385 0.000 1.160 22 A CA 1.555 53.312 52.037 -0.466 0.000 0.653 22 A CB -1.131 17.691 19.000 -0.298 0.000 0.801 22 A HN 1.413 nan 8.150 nan 0.000 0.455 23 I N -4.795 115.589 120.570 -0.309 0.000 3.936 23 I HA 0.431 4.597 4.170 -0.006 0.000 0.330 23 I C 0.133 176.130 176.117 -0.200 0.000 1.509 23 I CA -0.018 61.136 61.300 -0.242 0.000 1.126 23 I CB 0.576 38.469 38.000 -0.178 0.000 1.115 23 I HN 0.057 nan 8.210 nan 0.000 0.424 24 S N 1.126 116.689 115.700 -0.229 0.000 2.706 24 S HA 0.598 5.064 4.470 -0.006 0.000 0.270 24 S C -1.071 173.420 174.600 -0.182 0.000 1.163 24 S CA -0.330 57.762 58.200 -0.179 0.000 1.042 24 S CB 1.614 64.728 63.200 -0.143 0.000 1.079 24 S HN 0.094 nan 8.310 nan 0.000 0.474 25 V N 6.457 126.277 119.914 -0.157 0.000 2.409 25 V HA 0.495 4.611 4.120 -0.006 0.000 0.290 25 V C 0.013 176.011 176.094 -0.160 0.000 1.017 25 V CA -0.440 61.781 62.300 -0.132 0.000 0.841 25 V CB 1.335 33.089 31.823 -0.114 0.000 1.003 25 V HN 0.918 nan 8.190 nan 0.000 0.426 26 Q N 2.090 121.803 119.800 -0.144 0.000 3.182 26 Q HA 0.722 5.058 4.340 -0.006 0.000 0.212 26 Q C -0.121 175.722 176.000 -0.262 0.000 1.099 26 Q CA -0.728 54.959 55.803 -0.192 0.000 0.680 26 Q CB 1.682 30.338 28.738 -0.136 0.000 3.554 26 Q HN 0.767 nan 8.270 nan 0.000 0.361 27 T N -2.425 111.932 114.554 -0.329 0.000 2.865 27 T HA 0.897 5.243 4.350 -0.006 0.000 0.294 27 T C -1.108 173.468 174.700 -0.207 0.000 1.119 27 T CA -0.514 61.372 62.100 -0.357 0.000 1.007 27 T CB 1.993 70.397 68.868 -0.774 0.000 1.225 27 T HN 0.767 nan 8.240 nan 0.000 0.515 28 A N 0.456 123.191 122.820 -0.142 0.000 2.586 28 A HA 0.724 5.040 4.320 -0.006 0.000 0.290 28 A C -0.198 177.355 177.584 -0.052 0.000 1.086 28 A CA -0.975 51.014 52.037 -0.080 0.000 0.665 28 A CB 0.642 19.607 19.000 -0.059 0.000 1.279 28 A HN 0.951 nan 8.150 nan 0.000 0.423 29 T N 1.309 115.847 114.554 -0.027 0.000 2.928 29 T HA 0.289 4.635 4.350 -0.006 0.000 0.305 29 T C 0.442 175.116 174.700 -0.043 0.000 1.035 29 T CA 0.349 62.445 62.100 -0.007 0.000 1.145 29 T CB -0.579 68.294 68.868 0.008 0.000 0.963 29 T HN 0.693 nan 8.240 nan 0.000 0.545 30 c N 4.739 123.294 118.600 -0.074 0.000 2.634 30 c HA 0.276 4.842 4.570 -0.006 0.000 0.418 30 c C 1.069 175.060 174.090 -0.165 0.000 1.373 30 c CA -0.632 55.552 56.329 -0.242 0.000 1.756 30 c CB -1.055 41.067 42.510 -0.647 0.000 2.589 30 c HN 0.845 nan 8.230 nan 0.000 0.602 31 N N 3.750 122.357 118.700 -0.155 0.000 2.571 31 N HA 0.241 4.977 4.740 -0.006 0.000 0.286 31 N C -1.745 173.736 175.510 -0.049 0.000 1.138 31 N CA -1.444 51.569 53.050 -0.062 0.000 0.859 31 N CB 1.842 40.303 38.487 -0.042 0.000 1.414 31 N HN 0.312 nan 8.380 nan 0.000 0.529 32 P HA -0.051 nan 4.420 nan 0.000 0.228 32 P C 0.233 177.538 177.300 0.007 0.000 1.151 32 P CA 1.040 64.166 63.100 0.042 0.000 0.770 32 P CB 0.593 32.364 31.700 0.118 0.000 0.786 33 E N -0.348 119.848 120.200 -0.008 0.000 2.447 33 E HA 0.185 4.531 4.350 -0.006 0.000 0.195 33 E C 0.688 177.260 176.600 -0.046 0.000 1.028 33 E CA -0.259 56.128 56.400 -0.022 0.000 0.876 33 E CB 0.117 29.808 29.700 -0.015 0.000 0.885 33 E HN 0.175 nan 8.360 nan 0.000 0.500 34 A N 1.709 124.495 122.820 -0.057 0.000 2.310 34 A HA 0.079 4.395 4.320 -0.006 0.000 0.300 34 A C 0.927 178.442 177.584 -0.114 0.000 1.269 34 A CA -0.374 51.616 52.037 -0.078 0.000 0.909 34 A CB 0.364 19.322 19.000 -0.070 0.000 1.144 34 A HN -0.021 nan 8.150 nan 0.000 0.540 35 E N 1.877 121.997 120.200 -0.134 0.000 2.097 35 E HA -0.197 4.149 4.350 -0.006 0.000 0.196 35 E C 2.231 178.683 176.600 -0.246 0.000 1.000 35 E CA 1.862 58.151 56.400 -0.186 0.000 0.804 35 E CB -0.363 29.221 29.700 -0.193 0.000 0.740 35 E HN 0.900 nan 8.360 nan 0.000 0.454 36 S N 0.259 115.840 115.700 -0.199 0.000 2.500 36 S HA -0.146 4.320 4.470 -0.006 0.000 0.239 36 S C 1.685 176.155 174.600 -0.217 0.000 0.989 36 S CA 0.866 58.966 58.200 -0.168 0.000 0.951 36 S CB -0.120 63.050 63.200 -0.051 0.000 0.759 36 S HN 0.252 nan 8.310 nan 0.000 0.523 37 Q N 0.298 119.977 119.800 -0.202 0.000 2.282 37 Q HA 0.241 4.577 4.340 -0.006 0.000 0.206 37 Q C -0.296 175.570 176.000 -0.223 0.000 0.878 37 Q CA 0.117 55.847 55.803 -0.121 0.000 0.944 37 Q CB 0.383 29.086 28.738 -0.058 0.000 1.100 37 Q HN 0.539 nan 8.270 nan 0.000 0.509 38 K N 0.637 120.779 120.400 -0.429 0.000 2.201 38 K HA 0.384 4.700 4.320 -0.006 0.000 0.278 38 K C -0.912 175.200 176.600 -0.814 0.000 1.027 38 K CA 0.047 56.080 56.287 -0.424 0.000 0.909 38 K CB 0.874 33.208 32.500 -0.276 0.000 1.062 38 K HN -0.153 nan 8.250 nan 0.000 0.465 39 F N 1.116 120.749 119.950 -0.529 0.000 2.629 39 F HA 0.538 5.061 4.527 -0.006 0.000 0.316 39 F C -0.191 175.158 175.800 -0.752 0.000 1.081 39 F CA -1.038 56.575 58.000 -0.645 0.000 0.954 39 F CB 1.905 40.403 39.000 -0.838 0.000 1.337 39 F HN 0.418 nan 8.300 nan 0.000 0.474 40 R N 0.165 120.515 120.500 -0.251 0.000 2.594 40 R HA 0.366 4.703 4.340 -0.006 0.000 0.265 40 R C -2.358 174.023 176.300 0.136 0.000 1.070 40 R CA -0.847 55.264 56.100 0.018 0.000 0.909 40 R CB 0.855 31.207 30.300 0.086 0.000 1.243 40 R HN 0.652 nan 8.270 nan 0.000 0.455 41 W N 2.403 123.871 121.300 0.281 0.000 2.216 41 W HA 0.224 4.881 4.660 -0.006 0.000 0.326 41 W C 1.402 178.116 176.519 0.325 0.000 1.319 41 W CA -0.014 57.488 57.345 0.261 0.000 1.213 41 W CB 1.409 30.955 29.460 0.142 0.000 1.171 41 W HN 0.523 nan 8.180 nan 0.000 0.557 42 V N 0.207 120.452 119.914 0.551 0.000 3.432 42 V HA 0.398 4.514 4.120 -0.006 0.000 0.298 42 V C 0.246 176.568 176.094 0.380 0.000 1.464 42 V CA 0.350 62.903 62.300 0.421 0.000 1.046 42 V CB -0.762 31.212 31.823 0.252 0.000 0.887 42 V HN 0.515 nan 8.190 nan 0.000 0.441 43 S N -1.623 114.391 115.700 0.523 0.000 2.669 43 S HA 0.333 4.799 4.470 -0.006 0.000 0.266 43 S C -0.317 174.578 174.600 0.491 0.000 1.149 43 S CA 0.144 58.538 58.200 0.323 0.000 0.842 43 S CB 0.995 64.330 63.200 0.224 0.000 1.160 43 S HN 0.006 nan 8.310 nan 0.000 0.487 44 D N 1.302 121.867 120.400 0.275 0.000 2.309 44 D HA 0.061 4.698 4.640 -0.006 0.000 0.212 44 D C 1.565 178.042 176.300 0.294 0.000 0.968 44 D CA 1.843 55.976 54.000 0.221 0.000 0.882 44 D CB -0.053 40.810 40.800 0.105 0.000 0.918 44 D HN 0.631 nan 8.370 nan 0.000 0.503 45 S N -1.836 114.121 115.700 0.429 0.000 2.787 45 S HA 0.184 4.650 4.470 -0.006 0.000 0.255 45 S C 0.395 175.372 174.600 0.628 0.000 1.051 45 S CA -0.589 57.927 58.200 0.526 0.000 1.124 45 S CB 0.696 64.052 63.200 0.260 0.000 1.104 45 S HN -0.006 nan 8.310 nan 0.000 0.623 46 Q N 0.913 121.060 119.800 0.580 0.000 2.342 46 Q HA 0.680 5.017 4.340 -0.006 0.000 0.267 46 Q C -1.228 174.896 176.000 0.208 0.000 1.038 46 Q CA -0.546 55.498 55.803 0.403 0.000 0.832 46 Q CB 2.342 31.259 28.738 0.299 0.000 1.323 46 Q HN 0.376 nan 8.270 nan 0.000 0.448 47 I N 2.203 122.751 120.570 -0.036 0.000 2.433 47 I HA 0.418 4.584 4.170 -0.006 0.000 0.292 47 I C -0.675 175.418 176.117 -0.040 0.000 1.001 47 I CA -0.652 60.473 61.300 -0.292 0.000 1.119 47 I CB 1.606 39.173 38.000 -0.722 0.000 1.289 47 I HN 0.484 nan 8.210 nan 0.000 0.438 48 M N 4.976 124.588 119.600 0.020 0.000 2.336 48 M HA 0.328 4.805 4.480 -0.006 0.000 0.342 48 M C -0.071 176.270 176.300 0.068 0.000 1.128 48 M CA -0.372 54.977 55.300 0.081 0.000 1.016 48 M CB 1.836 34.485 32.600 0.081 0.000 1.665 48 M HN 0.616 nan 8.290 nan 0.000 0.445 49 S N 3.166 118.909 115.700 0.072 0.000 2.488 49 S HA 0.167 4.633 4.470 -0.006 0.000 0.278 49 S C 0.869 175.345 174.600 -0.206 0.000 1.259 49 S CA -0.734 57.349 58.200 -0.196 0.000 1.061 49 S CB 0.692 63.883 63.200 -0.014 0.000 0.910 49 S HN 0.646 nan 8.310 nan 0.000 0.491 50 V N 5.847 125.540 119.914 -0.368 0.000 2.343 50 V HA -0.150 3.966 4.120 -0.006 0.000 0.247 50 V C 2.782 178.741 176.094 -0.225 0.000 1.051 50 V CA 2.298 64.452 62.300 -0.244 0.000 1.036 50 V CB -1.476 30.189 31.823 -0.263 0.000 0.654 50 V HN 0.989 nan 8.190 nan 0.000 0.451 51 A N -0.601 122.039 122.820 -0.300 0.000 1.902 51 A HA -0.143 4.173 4.320 -0.006 0.000 0.217 51 A C 1.913 179.196 177.584 -0.502 0.000 1.181 51 A CA 1.863 53.651 52.037 -0.415 0.000 0.623 51 A CB -0.572 18.111 19.000 -0.530 0.000 0.818 51 A HN 0.528 nan 8.150 nan 0.000 0.443 52 F N -1.267 118.595 119.950 -0.147 0.000 2.746 52 F HA 0.213 4.737 4.527 -0.005 0.000 0.297 52 F C 0.611 176.371 175.800 -0.066 0.000 1.113 52 F CA 0.314 58.256 58.000 -0.096 0.000 1.367 52 F CB 0.504 39.451 39.000 -0.088 0.000 1.111 52 F HN -0.027 nan 8.300 nan 0.000 0.590 53 K N 1.168 121.608 120.400 0.067 0.000 3.071 53 K HA -0.173 4.144 4.320 -0.006 0.000 0.265 53 K C -0.693 175.961 176.600 0.089 0.000 1.060 53 K CA 0.479 56.797 56.287 0.051 0.000 0.767 53 K CB -2.232 30.285 32.500 0.027 0.000 1.241 53 K HN 0.343 nan 8.250 nan 0.000 0.486 54 L N -0.951 120.341 121.223 0.114 0.000 2.309 54 L HA 0.464 4.800 4.340 -0.006 0.000 0.261 54 L C 0.276 177.224 176.870 0.131 0.000 1.021 54 L CA -1.106 53.801 54.840 0.113 0.000 0.823 54 L CB 2.304 44.412 42.059 0.082 0.000 1.366 54 L HN -0.033 nan 8.230 nan 0.000 0.423 55 c N 1.534 120.233 118.600 0.165 0.000 2.358 55 c HA 0.467 5.033 4.570 -0.006 0.000 0.342 55 c C 0.410 174.660 174.090 0.266 0.000 1.234 55 c CA -0.748 55.702 56.329 0.202 0.000 1.969 55 c CB 0.898 43.536 42.510 0.213 0.000 2.346 55 c HN 0.502 nan 8.230 nan 0.000 0.525 56 L N 3.348 124.723 121.223 0.253 0.000 2.455 56 L HA 0.488 4.824 4.340 -0.006 0.000 0.272 56 L C 0.881 178.111 176.870 0.600 0.000 1.174 56 L CA 0.776 55.803 54.840 0.313 0.000 0.869 56 L CB 0.065 42.146 42.059 0.038 0.000 1.130 56 L HN 0.973 nan 8.230 nan 0.000 0.474 57 G N 2.321 111.483 108.800 0.603 0.000 2.606 57 G HA2 0.647 4.603 3.960 -0.006 0.000 0.300 57 G HA3 0.647 4.603 3.960 -0.006 0.000 0.300 57 G C -1.417 173.718 174.900 0.392 0.000 1.360 57 G CA -0.237 45.138 45.100 0.459 0.000 0.783 57 G HN 0.547 nan 8.290 nan 0.000 0.484 58 V N -2.779 117.180 119.914 0.075 0.000 3.102 58 V HA 0.810 4.927 4.120 -0.006 0.000 0.312 58 V C -1.939 174.090 176.094 -0.108 0.000 1.135 58 V CA -1.706 60.649 62.300 0.091 0.000 1.022 58 V CB 2.248 34.123 31.823 0.085 0.000 1.056 58 V HN 0.583 nan 8.190 nan 0.000 0.436 59 P HA 0.038 nan 4.420 nan 0.000 0.220 59 P C 0.444 177.591 177.300 -0.255 0.000 1.152 59 P CA 1.553 64.579 63.100 -0.125 0.000 0.812 59 P CB 0.319 32.022 31.700 0.005 0.000 0.792 60 S N -2.035 113.646 115.700 -0.032 0.000 2.587 60 S HA 0.362 4.829 4.470 -0.006 0.000 0.269 60 S C -0.917 173.800 174.600 0.196 0.000 1.154 60 S CA -1.041 57.234 58.200 0.125 0.000 0.824 60 S CB 1.134 64.358 63.200 0.040 0.000 1.118 60 S HN -0.163 nan 8.310 nan 0.000 0.462 61 K N 1.714 122.233 120.400 0.200 0.000 2.278 61 K HA 0.365 4.681 4.320 -0.006 0.000 0.237 61 K C -0.673 175.949 176.600 0.036 0.000 1.229 61 K CA 0.023 56.327 56.287 0.027 0.000 1.155 61 K CB -0.130 32.316 32.500 -0.090 0.000 1.590 61 K HN 0.565 nan 8.250 nan 0.000 0.290 62 T N 0.494 115.087 114.554 0.064 0.000 2.876 62 T HA 0.065 4.411 4.350 -0.006 0.000 0.289 62 T C -0.720 174.056 174.700 0.128 0.000 1.014 62 T CA -0.850 61.299 62.100 0.082 0.000 0.986 62 T CB 1.682 70.602 68.868 0.088 0.000 1.021 62 T HN 0.323 nan 8.240 nan 0.000 0.458 63 D N 1.327 121.815 120.400 0.148 0.000 2.533 63 D HA -0.076 4.560 4.640 -0.006 0.000 0.236 63 D C 0.586 177.126 176.300 0.399 0.000 1.137 63 D CA 0.943 55.089 54.000 0.243 0.000 0.867 63 D CB 0.200 41.111 40.800 0.185 0.000 1.170 63 D HN 0.706 nan 8.370 nan 0.000 0.474 64 W N 1.810 123.210 121.300 0.166 0.000 2.829 64 W HA -0.324 4.348 4.660 0.020 0.000 0.293 64 W C -0.777 175.798 176.519 0.094 0.000 1.133 64 W CA 0.243 57.672 57.345 0.140 0.000 0.572 64 W CB -1.362 28.172 29.460 0.124 0.000 2.175 64 W HN 0.576 nan 8.180 nan 0.000 1.311 65 A N 1.594 124.480 122.820 0.110 0.000 2.388 65 A HA 0.514 4.830 4.320 -0.006 0.000 0.257 65 A C 0.627 178.166 177.584 -0.075 0.000 1.095 65 A CA 0.503 52.557 52.037 0.029 0.000 0.791 65 A CB 0.528 19.570 19.000 0.068 0.000 1.029 65 A HN 0.180 nan 8.150 nan 0.000 0.489 66 S N 0.356 115.998 115.700 -0.097 0.000 2.565 66 S HA 0.362 4.828 4.470 -0.006 0.000 0.276 66 S C -0.018 174.572 174.600 -0.017 0.000 1.326 66 S CA -0.439 57.680 58.200 -0.136 0.000 1.045 66 S CB 0.947 64.066 63.200 -0.135 0.000 0.918 66 S HN 0.534 nan 8.310 nan 0.000 0.505 67 V N 4.287 124.171 119.914 -0.050 0.000 2.333 67 V HA 0.455 4.571 4.120 -0.006 0.000 0.274 67 V C 0.766 176.873 176.094 0.021 0.000 1.028 67 V CA -0.390 61.953 62.300 0.072 0.000 0.851 67 V CB 0.317 32.145 31.823 0.008 0.000 1.000 67 V HN 1.113 nan 8.190 nan 0.000 0.456 68 T N 3.011 117.633 114.554 0.112 0.000 2.572 68 T HA 0.741 5.087 4.350 -0.006 0.000 0.244 68 T C -0.486 174.219 174.700 0.007 0.000 0.860 68 T CA -0.855 61.226 62.100 -0.031 0.000 1.125 68 T CB 1.077 69.845 68.868 -0.166 0.000 1.491 68 T HN 0.217 nan 8.240 nan 0.000 0.532 69 L N 0.906 122.000 121.223 -0.215 0.000 2.329 69 L HA 0.676 5.012 4.340 -0.006 0.000 0.279 69 L C -1.380 175.273 176.870 -0.361 0.000 1.014 69 L CA -1.028 53.725 54.840 -0.146 0.000 0.814 69 L CB 1.315 43.264 42.059 -0.183 0.000 1.257 69 L HN 0.646 nan 8.230 nan 0.000 0.424 70 Y N 0.429 120.751 120.300 0.037 0.000 2.576 70 Y HA 0.603 5.148 4.550 -0.008 0.000 0.346 70 Y C 0.358 176.289 175.900 0.051 0.000 1.018 70 Y CA -1.055 57.067 58.100 0.037 0.000 1.050 70 Y CB 1.856 40.346 38.460 0.050 0.000 1.280 70 Y HN 0.597 nan 8.280 nan 0.000 0.474 71 A N 0.778 123.715 122.820 0.195 0.000 2.548 71 A HA 0.200 4.516 4.320 -0.006 0.000 0.247 71 A C -0.170 177.504 177.584 0.150 0.000 1.067 71 A CA -0.377 51.741 52.037 0.135 0.000 0.757 71 A CB -0.762 18.299 19.000 0.102 0.000 0.996 71 A HN 0.847 nan 8.150 nan 0.000 0.504 72 c N 2.907 121.586 118.600 0.131 0.000 2.590 72 c HA 0.301 4.867 4.570 -0.006 0.000 0.411 72 c C 0.611 174.765 174.090 0.106 0.000 1.420 72 c CA 0.463 56.870 56.329 0.130 0.000 1.643 72 c CB -1.065 41.518 42.510 0.122 0.000 2.528 72 c HN 0.865 nan 8.230 nan 0.000 0.606 73 D N 1.025 121.487 120.400 0.103 0.000 2.478 73 D HA 0.183 4.819 4.640 -0.006 0.000 0.240 73 D C 0.811 177.154 176.300 0.073 0.000 1.364 73 D CA -0.318 53.729 54.000 0.079 0.000 0.987 73 D CB 1.136 41.978 40.800 0.071 0.000 1.328 73 D HN 0.538 nan 8.370 nan 0.000 0.584 74 S N 2.950 118.691 115.700 0.067 0.000 2.500 74 S HA -0.164 4.302 4.470 -0.006 0.000 0.239 74 S C 1.308 175.932 174.600 0.041 0.000 0.989 74 S CA 0.677 58.913 58.200 0.062 0.000 0.951 74 S CB 0.027 63.261 63.200 0.056 0.000 0.759 74 S HN 0.309 nan 8.310 nan 0.000 0.523 75 K N 1.572 121.993 120.400 0.035 0.000 2.356 75 K HA 0.302 4.618 4.320 -0.006 0.000 0.195 75 K C 0.854 177.464 176.600 0.017 0.000 1.037 75 K CA 0.142 56.443 56.287 0.022 0.000 1.014 75 K CB 0.009 32.523 32.500 0.023 0.000 0.815 75 K HN 0.329 nan 8.250 nan 0.000 0.507 76 S N 0.771 116.488 115.700 0.028 0.000 2.528 76 S HA 0.085 4.551 4.470 -0.006 0.000 0.277 76 S C 0.623 175.201 174.600 -0.037 0.000 1.297 76 S CA -0.355 57.866 58.200 0.034 0.000 1.052 76 S CB 0.778 64.013 63.200 0.057 0.000 0.917 76 S HN 0.235 nan 8.310 nan 0.000 0.492 77 E N 2.841 122.963 120.200 -0.130 0.000 2.447 77 E HA 0.036 4.382 4.350 -0.006 0.000 0.195 77 E C 0.080 176.384 176.600 -0.493 0.000 1.028 77 E CA 0.313 56.516 56.400 -0.328 0.000 0.876 77 E CB 0.130 29.572 29.700 -0.431 0.000 0.885 77 E HN 0.872 nan 8.360 nan 0.000 0.500 78 Y N 0.694 120.862 120.300 -0.220 0.000 2.529 78 Y HA -0.006 4.539 4.550 -0.008 0.000 0.290 78 Y C 1.418 177.124 175.900 -0.322 0.000 1.177 78 Y CA 0.434 58.360 58.100 -0.291 0.000 1.305 78 Y CB 0.186 38.465 38.460 -0.303 0.000 1.047 78 Y HN 0.088 nan 8.280 nan 0.000 0.522 79 Q N -0.532 119.174 119.800 -0.158 0.000 2.089 79 Q HA 0.270 4.607 4.340 -0.006 0.000 0.248 79 Q C -0.778 175.161 176.000 -0.101 0.000 0.828 79 Q CA -0.340 55.431 55.803 -0.053 0.000 1.102 79 Q CB 0.328 29.134 28.738 0.114 0.000 1.221 79 Q HN 0.140 nan 8.270 nan 0.000 0.455 80 K N 0.973 121.163 120.400 -0.349 0.000 2.235 80 K HA 0.447 4.763 4.320 -0.006 0.000 0.266 80 K C -1.476 174.841 176.600 -0.472 0.000 0.980 80 K CA -0.340 55.821 56.287 -0.210 0.000 0.849 80 K CB 0.990 33.404 32.500 -0.144 0.000 1.098 80 K HN 0.078 nan 8.250 nan 0.000 0.445 81 W N 1.330 122.660 121.300 0.051 0.000 2.850 81 W HA 0.355 5.010 4.660 -0.009 0.000 0.349 81 W C -0.133 176.373 176.519 -0.023 0.000 1.133 81 W CA -0.532 56.763 57.345 -0.083 0.000 1.117 81 W CB 1.349 30.735 29.460 -0.122 0.000 1.442 81 W HN 0.591 nan 8.180 nan 0.000 0.575 82 E N -0.393 119.798 120.200 -0.016 0.000 2.412 82 E HA 0.600 4.946 4.350 -0.006 0.000 0.279 82 E C -1.689 174.882 176.600 -0.049 0.000 0.984 82 E CA -0.922 55.506 56.400 0.047 0.000 0.788 82 E CB 1.273 30.988 29.700 0.025 0.000 1.277 82 E HN 0.309 nan 8.360 nan 0.000 0.455 83 c N 2.695 121.393 118.600 0.163 0.000 2.369 83 c HA 0.455 5.021 4.570 -0.006 0.000 0.358 83 c C 0.654 174.854 174.090 0.184 0.000 1.274 83 c CA -0.569 55.921 56.329 0.268 0.000 1.935 83 c CB 0.189 42.883 42.510 0.306 0.000 2.431 83 c HN 0.606 nan 8.230 nan 0.000 0.545 84 K N 2.760 123.295 120.400 0.224 0.000 2.879 84 K HA 0.294 4.610 4.320 -0.006 0.000 0.287 84 K C 0.248 176.940 176.600 0.152 0.000 0.988 84 K CA -0.240 56.161 56.287 0.190 0.000 1.528 84 K CB -0.108 32.545 32.500 0.255 0.000 2.046 84 K HN 0.816 nan 8.250 nan 0.000 0.785 85 N N 1.556 120.332 118.700 0.127 0.000 2.466 85 N HA 0.044 4.780 4.740 -0.006 0.000 0.294 85 N C -0.714 174.851 175.510 0.091 0.000 1.129 85 N CA -0.163 52.943 53.050 0.093 0.000 0.931 85 N CB 0.968 39.495 38.487 0.066 0.000 1.193 85 N HN 0.316 nan 8.380 nan 0.000 0.500 86 D N 0.433 120.879 120.400 0.077 0.000 2.686 86 D HA -0.219 4.417 4.640 -0.006 0.000 0.235 86 D C 0.148 176.508 176.300 0.100 0.000 1.160 86 D CA 1.668 55.710 54.000 0.070 0.000 0.645 86 D CB -1.677 39.150 40.800 0.045 0.000 1.039 86 D HN 1.003 nan 8.370 nan 0.000 0.423 87 T N -5.141 109.495 114.554 0.137 0.000 6.157 87 T HA -0.335 4.011 4.350 -0.006 0.000 0.281 87 T C 0.232 175.101 174.700 0.281 0.000 2.039 87 T CA 1.051 63.267 62.100 0.194 0.000 3.312 87 T CB -1.784 67.178 68.868 0.157 0.000 1.589 87 T HN 0.358 nan 8.240 nan 0.000 1.129 88 L N 1.372 122.745 121.223 0.250 0.000 2.410 88 L HA 0.709 5.045 4.340 -0.006 0.000 0.273 88 L C -0.093 177.069 176.870 0.488 0.000 1.152 88 L CA -0.289 54.726 54.840 0.291 0.000 0.855 88 L CB 0.414 42.548 42.059 0.126 0.000 1.129 88 L HN 0.382 nan 8.230 nan 0.000 0.463 89 F N 4.039 124.250 119.950 0.435 0.000 2.540 89 F HA 0.797 5.319 4.527 -0.008 0.000 0.317 89 F C 0.205 176.363 175.800 0.596 0.000 1.104 89 F CA 0.136 58.392 58.000 0.426 0.000 0.913 89 F CB 1.912 41.053 39.000 0.236 0.000 1.170 89 F HN 0.595 nan 8.300 nan 0.000 0.450 90 G N 4.580 113.409 108.800 0.048 0.000 2.554 90 G HA2 0.359 4.315 3.960 -0.006 0.000 0.306 90 G HA3 0.359 4.315 3.960 -0.006 0.000 0.306 90 G C -1.756 173.171 174.900 0.045 0.000 1.320 90 G CA -0.953 44.305 45.100 0.263 0.000 0.800 90 G HN 0.432 nan 8.290 nan 0.000 0.481 91 I N 1.361 121.832 120.570 -0.164 0.000 2.618 91 I HA 0.121 4.287 4.170 -0.006 0.000 0.284 91 I C 1.085 177.011 176.117 -0.319 0.000 1.146 91 I CA -0.069 60.932 61.300 -0.498 0.000 1.425 91 I CB 1.009 38.700 38.000 -0.514 0.000 1.383 91 I HN 0.494 nan 8.210 nan 0.000 0.562 92 K N 4.508 124.720 120.400 -0.312 0.000 2.484 92 K HA 0.097 4.413 4.320 -0.006 0.000 0.280 92 K C 1.095 177.585 176.600 -0.185 0.000 1.013 92 K CA 0.991 57.168 56.287 -0.185 0.000 1.029 92 K CB 0.225 32.640 32.500 -0.142 0.000 0.902 92 K HN 0.912 nan 8.250 nan 0.000 0.481 93 G N 2.360 111.084 108.800 -0.128 0.000 2.184 93 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.264 93 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.264 93 G C 0.070 174.894 174.900 -0.128 0.000 0.975 93 G CA 0.867 45.897 45.100 -0.117 0.000 0.642 93 G HN 0.874 nan 8.290 nan 0.000 0.536 94 T N -3.163 111.294 114.554 -0.161 0.000 2.901 94 T HA 0.691 5.038 4.350 -0.006 0.000 0.293 94 T C -0.036 174.533 174.700 -0.219 0.000 1.084 94 T CA -0.328 61.670 62.100 -0.170 0.000 1.008 94 T CB 2.188 70.941 68.868 -0.191 0.000 1.170 94 T HN 0.074 nan 8.240 nan 0.000 0.509 95 E N 0.859 120.925 120.200 -0.224 0.000 2.338 95 E HA 0.310 4.656 4.350 -0.006 0.000 0.231 95 E C -0.597 175.639 176.600 -0.608 0.000 1.231 95 E CA -0.156 56.037 56.400 -0.345 0.000 1.490 95 E CB -0.002 29.630 29.700 -0.113 0.000 1.360 95 E HN 0.413 nan 8.360 nan 0.000 0.435 96 L N 1.260 122.127 121.223 -0.592 0.000 2.341 96 L HA 0.447 4.783 4.340 -0.006 0.000 0.278 96 L C -0.730 175.885 176.870 -0.425 0.000 1.005 96 L CA -0.988 53.609 54.840 -0.405 0.000 0.818 96 L CB 0.809 42.791 42.059 -0.128 0.000 1.259 96 L HN 0.119 nan 8.230 nan 0.000 0.418 97 Y N 1.106 121.576 120.300 0.284 0.000 2.487 97 Y HA 0.344 4.888 4.550 -0.009 0.000 0.337 97 Y C -0.123 176.098 175.900 0.535 0.000 1.076 97 Y CA -0.856 57.491 58.100 0.412 0.000 1.115 97 Y CB 1.305 40.014 38.460 0.414 0.000 1.235 97 Y HN 0.311 nan 8.280 nan 0.000 0.468 98 F N 3.888 124.205 119.950 0.612 0.000 2.533 98 F HA 0.129 4.655 4.527 -0.002 0.000 0.378 98 F C 0.073 176.199 175.800 0.543 0.000 1.070 98 F CA 0.363 58.600 58.000 0.395 0.000 1.172 98 F CB -0.055 39.037 39.000 0.153 0.000 1.085 98 F HN 0.537 nan 8.300 nan 0.000 0.552 99 N N 5.384 124.280 118.700 0.326 0.000 2.284 99 N HA 0.307 5.043 4.740 -0.006 0.000 0.289 99 N C -2.279 173.437 175.510 0.343 0.000 1.179 99 N CA -0.380 52.986 53.050 0.527 0.000 0.774 99 N CB 2.068 40.889 38.487 0.556 0.000 1.548 99 N HN 0.603 nan 8.380 nan 0.000 0.473 100 Y N 0.451 120.913 120.300 0.271 0.000 2.519 100 Y HA 0.519 5.071 4.550 0.005 0.000 0.336 100 Y C 0.351 176.021 175.900 -0.384 0.000 1.089 100 Y CA 0.386 58.454 58.100 -0.053 0.000 1.025 100 Y CB 1.314 39.779 38.460 0.009 0.000 1.318 100 Y HN 0.743 nan 8.280 nan 0.000 0.452 101 G N 3.224 111.071 108.800 -1.590 0.000 2.336 101 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.194 101 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.194 101 G C -0.551 173.803 174.900 -0.910 0.000 0.999 101 G CA -0.339 43.711 45.100 -1.750 0.000 0.669 101 G HN 0.609 nan 8.290 nan 0.000 0.482 102 N N 1.039 119.564 118.700 -0.292 0.000 2.508 102 N HA 0.469 5.205 4.740 -0.006 0.000 0.285 102 N C 0.706 176.251 175.510 0.059 0.000 1.144 102 N CA -0.420 52.650 53.050 0.033 0.000 0.978 102 N CB 0.641 39.120 38.487 -0.013 0.000 1.180 102 N HN 0.153 nan 8.380 nan 0.000 0.484 103 R N 1.227 121.749 120.500 0.037 0.000 3.484 103 R HA -0.215 4.121 4.340 -0.006 0.000 0.260 103 R C -0.298 176.038 176.300 0.061 0.000 1.053 103 R CA 0.421 56.550 56.100 0.047 0.000 0.703 103 R CB -2.096 28.234 30.300 0.049 0.000 1.089 103 R HN 0.712 nan 8.270 nan 0.000 0.459 104 Q N -1.786 118.011 119.800 -0.005 0.000 2.436 104 Q HA -0.243 4.093 4.340 -0.006 0.000 0.264 104 Q C 0.000 176.006 176.000 0.010 0.000 1.093 104 Q CA 1.956 57.749 55.803 -0.017 0.000 0.994 104 Q CB -0.904 27.840 28.738 0.009 0.000 1.434 104 Q HN 0.644 nan 8.270 nan 0.000 0.520 105 E N 0.369 120.585 120.200 0.028 0.000 2.152 105 E HA 0.155 4.501 4.350 -0.006 0.000 0.285 105 E C 0.413 177.016 176.600 0.005 0.000 1.043 105 E CA 0.021 56.443 56.400 0.037 0.000 0.839 105 E CB 0.663 30.416 29.700 0.089 0.000 1.069 105 E HN 0.181 nan 8.360 nan 0.000 0.399 106 K N 3.010 123.424 120.400 0.024 0.000 2.103 106 K HA -0.058 4.258 4.320 -0.006 0.000 0.204 106 K C 0.400 177.010 176.600 0.017 0.000 1.052 106 K CA 0.576 56.903 56.287 0.067 0.000 0.945 106 K CB -0.084 32.423 32.500 0.012 0.000 0.722 106 K HN 0.455 nan 8.250 nan 0.000 0.443 107 N N 0.589 119.245 118.700 -0.074 0.000 2.525 107 N HA 0.040 4.776 4.740 -0.006 0.000 0.271 107 N C -0.470 174.923 175.510 -0.194 0.000 1.194 107 N CA -0.313 52.648 53.050 -0.149 0.000 0.964 107 N CB 0.552 38.932 38.487 -0.178 0.000 1.126 107 N HN -0.132 nan 8.380 nan 0.000 0.452 108 I N 2.567 122.976 120.570 -0.268 0.000 2.710 108 I HA 0.027 4.193 4.170 -0.006 0.000 0.286 108 I C 0.507 176.389 176.117 -0.391 0.000 1.181 108 I CA 0.637 61.698 61.300 -0.398 0.000 1.430 108 I CB 0.041 37.596 38.000 -0.742 0.000 1.367 108 I HN 0.512 nan 8.210 nan 0.000 0.577 109 K N 5.953 126.134 120.400 -0.364 0.000 2.395 109 K HA 0.567 4.883 4.320 -0.006 0.000 0.247 109 K C -0.767 175.805 176.600 -0.045 0.000 0.973 109 K CA -0.962 55.114 56.287 -0.352 0.000 0.828 109 K CB 2.396 34.402 32.500 -0.823 0.000 1.272 109 K HN 0.383 nan 8.250 nan 0.000 0.439 110 L N 1.936 123.207 121.223 0.081 0.000 2.326 110 L HA 0.313 4.649 4.340 -0.006 0.000 0.278 110 L C -0.720 176.424 176.870 0.457 0.000 1.092 110 L CA -0.537 54.461 54.840 0.262 0.000 0.810 110 L CB 0.315 42.488 42.059 0.191 0.000 1.153 110 L HN 0.491 nan 8.230 nan 0.000 0.439 111 Y N 2.064 122.574 120.300 0.350 0.000 2.534 111 Y HA 0.196 4.742 4.550 -0.007 0.000 0.345 111 Y C 0.533 176.663 175.900 0.383 0.000 1.031 111 Y CA -1.615 56.732 58.100 0.411 0.000 1.022 111 Y CB 1.683 40.433 38.460 0.484 0.000 1.292 111 Y HN 0.583 nan 8.280 nan 0.000 0.459 112 K N 1.480 121.776 120.400 -0.174 0.000 2.305 112 K HA 0.265 4.581 4.320 -0.006 0.000 0.199 112 K C 0.691 177.248 176.600 -0.071 0.000 1.047 112 K CA 0.687 56.913 56.287 -0.102 0.000 0.976 112 K CB 0.045 32.446 32.500 -0.166 0.000 0.765 112 K HN 0.633 nan 8.250 nan 0.000 0.474 113 G N 1.419 109.890 108.800 -0.548 0.000 2.398 113 G HA2 0.117 4.073 3.960 -0.006 0.000 0.246 113 G HA3 0.117 4.073 3.960 -0.006 0.000 0.246 113 G C 0.099 175.076 174.900 0.128 0.000 1.289 113 G CA -0.399 44.619 45.100 -0.136 0.000 0.869 113 G HN 0.323 nan 8.290 nan 0.000 0.543 114 S N 1.637 117.314 115.700 -0.039 0.000 2.562 114 S HA 0.427 4.893 4.470 -0.006 0.000 0.246 114 S C 1.068 175.597 174.600 -0.119 0.000 1.056 114 S CA -0.113 57.920 58.200 -0.278 0.000 1.042 114 S CB 0.513 63.457 63.200 -0.427 0.000 0.822 114 S HN 0.843 nan 8.310 nan 0.000 0.465 115 G N 1.329 110.120 108.800 -0.014 0.000 2.504 115 G HA2 0.427 4.383 3.960 -0.006 0.000 0.257 115 G HA3 0.427 4.383 3.960 -0.006 0.000 0.257 115 G C 0.784 175.670 174.900 -0.024 0.000 1.451 115 G CA -0.854 44.212 45.100 -0.056 0.000 1.059 115 G HN 0.369 nan 8.290 nan 0.000 0.550 116 L N -1.318 119.846 121.223 -0.098 0.000 2.353 116 L HA -0.053 4.283 4.340 -0.006 0.000 0.220 116 L C 2.141 179.108 176.870 0.162 0.000 1.133 116 L CA 0.556 55.377 54.840 -0.031 0.000 0.798 116 L CB -0.213 41.789 42.059 -0.096 0.000 0.922 116 L HN 0.445 nan 8.230 nan 0.000 0.445 117 W N -0.978 120.333 121.300 0.017 0.000 3.256 117 W HA 0.107 4.751 4.660 -0.026 0.000 0.269 117 W C 1.813 178.457 176.519 0.209 0.000 1.310 117 W CA -0.196 57.194 57.345 0.075 0.000 1.673 117 W CB -0.592 28.960 29.460 0.153 0.000 1.115 117 W HN -0.003 nan 8.180 nan 0.000 0.686 118 S N -0.505 115.456 115.700 0.435 0.000 2.593 118 S HA 0.233 4.699 4.470 -0.006 0.000 0.236 118 S C 0.449 175.378 174.600 0.548 0.000 0.991 118 S CA -0.328 58.239 58.200 0.613 0.000 0.963 118 S CB 0.463 63.922 63.200 0.430 0.000 0.865 118 S HN 0.027 nan 8.310 nan 0.000 0.488 119 R N 0.666 121.272 120.500 0.177 0.000 2.445 119 R HA 0.527 4.863 4.340 -0.006 0.000 0.308 119 R C -1.686 174.504 176.300 -0.183 0.000 0.961 119 R CA -0.400 55.783 56.100 0.138 0.000 0.862 119 R CB 1.175 31.504 30.300 0.048 0.000 1.144 119 R HN 0.175 nan 8.270 nan 0.000 0.447 120 W N 1.509 122.894 121.300 0.143 0.000 3.032 120 W HA 0.479 5.132 4.660 -0.010 0.000 0.335 120 W C -0.351 176.200 176.519 0.053 0.000 1.154 120 W CA -0.698 56.689 57.345 0.070 0.000 1.204 120 W CB 1.456 30.891 29.460 -0.042 0.000 1.416 120 W HN 0.235 nan 8.180 nan 0.000 0.521 121 K N 0.547 121.142 120.400 0.325 0.000 2.400 121 K HA 0.697 5.014 4.320 -0.006 0.000 0.246 121 K C -1.074 175.682 176.600 0.260 0.000 0.995 121 K CA -1.216 55.219 56.287 0.247 0.000 0.840 121 K CB 2.367 35.024 32.500 0.263 0.000 1.293 121 K HN 0.151 nan 8.250 nan 0.000 0.445 122 V N 2.531 122.522 119.914 0.128 0.000 2.508 122 V HA -0.022 4.094 4.120 -0.006 0.000 0.281 122 V C -0.322 175.894 176.094 0.203 0.000 1.041 122 V CA -0.142 62.232 62.300 0.123 0.000 1.016 122 V CB -0.180 31.600 31.823 -0.073 0.000 0.984 122 V HN 0.532 nan 8.190 nan 0.000 0.478 123 Y N 4.340 124.726 120.300 0.143 0.000 2.712 123 Y HA 0.352 4.898 4.550 -0.006 0.000 0.333 123 Y C 1.318 177.185 175.900 -0.055 0.000 1.225 123 Y CA 1.139 59.234 58.100 -0.007 0.000 1.499 123 Y CB 0.441 38.922 38.460 0.035 0.000 1.288 123 Y HN 0.925 nan 8.280 nan 0.000 0.575 124 G N 2.873 111.259 108.800 -0.689 0.000 2.176 124 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.253 124 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.253 124 G C 0.149 174.902 174.900 -0.246 0.000 0.979 124 G CA 0.564 45.361 45.100 -0.504 0.000 0.641 124 G HN 1.333 nan 8.290 nan 0.000 0.530 125 T N -3.894 110.561 114.554 -0.166 0.000 2.681 125 T HA 0.679 5.025 4.350 -0.006 0.000 0.296 125 T C 0.432 175.115 174.700 -0.030 0.000 1.157 125 T CA 0.836 62.888 62.100 -0.081 0.000 1.025 125 T CB 1.575 70.414 68.868 -0.049 0.000 1.441 125 T HN 0.847 nan 8.240 nan 0.000 0.504 126 T N -0.562 113.989 114.554 -0.005 0.000 3.296 126 T HA 0.390 4.736 4.350 -0.006 0.000 0.285 126 T C -0.745 173.975 174.700 0.034 0.000 1.014 126 T CA -0.583 61.536 62.100 0.031 0.000 0.920 126 T CB -0.258 68.624 68.868 0.022 0.000 1.143 126 T HN 0.588 nan 8.240 nan 0.000 0.522 127 D N 2.733 123.147 120.400 0.022 0.000 2.268 127 D HA 0.383 5.019 4.640 -0.006 0.000 0.249 127 D C -0.125 176.194 176.300 0.032 0.000 1.008 127 D CA -0.379 53.630 54.000 0.014 0.000 0.939 127 D CB 1.333 42.120 40.800 -0.021 0.000 1.170 127 D HN 0.379 nan 8.370 nan 0.000 0.468 128 D N -0.602 119.823 120.400 0.042 0.000 2.384 128 D HA 0.010 4.646 4.640 -0.006 0.000 0.244 128 D C 1.450 177.756 176.300 0.009 0.000 1.251 128 D CA -0.422 53.624 54.000 0.077 0.000 0.961 128 D CB 0.758 41.639 40.800 0.134 0.000 1.116 128 D HN 0.212 nan 8.370 nan 0.000 0.484 129 L N -0.570 120.660 121.223 0.011 0.000 2.131 129 L HA -0.138 4.198 4.340 -0.006 0.000 0.210 129 L C 2.178 179.094 176.870 0.077 0.000 1.092 129 L CA 0.869 55.662 54.840 -0.079 0.000 0.759 129 L CB -0.423 41.469 42.059 -0.278 0.000 0.903 129 L HN 0.529 nan 8.230 nan 0.000 0.435 130 c N -0.095 118.571 118.600 0.109 0.000 2.466 130 c HA -0.085 4.481 4.570 -0.006 0.000 0.283 130 c C 2.997 176.915 174.090 -0.286 0.000 1.472 130 c CA 0.901 57.108 56.329 -0.203 0.000 1.765 130 c CB -1.439 41.000 42.510 -0.119 0.000 1.724 130 c HN 0.667 nan 8.230 nan 0.000 0.560 131 S N 0.308 115.897 115.700 -0.185 0.000 2.481 131 S HA -0.004 4.462 4.470 -0.006 0.000 0.231 131 S C 1.651 176.110 174.600 -0.234 0.000 0.996 131 S CA 0.817 58.910 58.200 -0.178 0.000 0.942 131 S CB -0.209 62.919 63.200 -0.120 0.000 0.768 131 S HN 0.563 nan 8.310 nan 0.000 0.520 132 R N 0.905 121.215 120.500 -0.316 0.000 2.432 132 R HA 0.409 4.745 4.340 -0.006 0.000 0.260 132 R C 1.002 177.127 176.300 -0.291 0.000 0.935 132 R CA 0.465 56.394 56.100 -0.285 0.000 1.080 132 R CB 0.397 30.401 30.300 -0.493 0.000 1.155 132 R HN 0.525 nan 8.270 nan 0.000 0.531 133 G N -0.951 107.438 108.800 -0.685 0.000 3.039 133 G HA2 0.419 4.375 3.960 -0.006 0.000 0.159 133 G HA3 0.419 4.375 3.960 -0.006 0.000 0.159 133 G C -0.943 173.397 174.900 -0.933 0.000 1.284 133 G CA -0.296 44.101 45.100 -1.171 0.000 0.996 133 G HN 0.014 nan 8.290 nan 0.000 0.592 134 Y N -0.741 119.305 120.300 -0.424 0.000 2.602 134 Y HA 0.583 5.130 4.550 -0.006 0.000 0.330 134 Y C 0.658 176.407 175.900 -0.252 0.000 1.114 134 Y CA -0.443 57.524 58.100 -0.221 0.000 1.182 134 Y CB 1.193 39.594 38.460 -0.098 0.000 1.305 134 Y HN 0.738 nan 8.280 nan 0.000 0.502 135 E N 0.000 120.210 120.200 0.017 0.000 2.725 135 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 135 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 135 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440