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_J 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 0.000 176.573 176.600 -0.044 0.000 0.988 7 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 7 K CB 0.000 32.516 32.500 0.027 0.000 1.064 8 P HA 0.187 nan 4.420 nan 0.000 0.269 8 P C -1.254 175.874 177.300 -0.285 0.000 1.209 8 P CA -0.624 62.325 63.100 -0.251 0.000 0.776 8 P CB 0.551 32.029 31.700 -0.369 0.000 0.876 9 V N 2.354 122.040 119.914 -0.380 0.000 2.495 9 V HA 0.334 4.454 4.120 -0.000 0.000 0.298 9 V C -0.912 174.948 176.094 -0.390 0.000 1.031 9 V CA -0.576 61.583 62.300 -0.235 0.000 0.871 9 V CB 1.212 32.970 31.823 -0.109 0.000 0.988 9 V HN 0.570 nan 8.190 nan 0.000 0.432 10 W N 2.303 123.606 121.300 0.004 0.000 2.376 10 W HA 0.411 5.071 4.660 -0.000 0.000 0.312 10 W C 0.235 176.764 176.519 0.016 0.000 1.060 10 W CA -0.667 56.683 57.345 0.007 0.000 1.221 10 W CB 0.715 30.178 29.460 0.005 0.000 1.281 10 W HN 0.491 nan 8.180 nan 0.000 0.456 11 D N 3.738 124.252 120.400 0.190 0.000 2.348 11 D HA 0.027 4.667 4.640 -0.000 0.000 0.259 11 D C 0.893 177.306 176.300 0.188 0.000 1.296 11 D CA 0.256 54.345 54.000 0.148 0.000 0.931 11 D CB 0.727 41.589 40.800 0.104 0.000 1.067 11 D HN 0.480 nan 8.370 nan 0.000 0.503 12 R N 1.853 122.447 120.500 0.156 0.000 2.317 12 R HA 0.018 4.358 4.340 -0.000 0.000 0.208 12 R C 1.412 177.782 176.300 0.116 0.000 0.914 12 R CA 0.417 56.596 56.100 0.132 0.000 1.060 12 R CB 0.195 30.553 30.300 0.097 0.000 1.015 12 R HN 0.417 nan 8.270 nan 0.000 0.498 13 T N -3.724 110.902 114.554 0.121 0.000 3.001 13 T HA -0.016 4.334 4.350 -0.000 0.000 0.251 13 T C 1.528 176.287 174.700 0.098 0.000 1.040 13 T CA 0.012 62.165 62.100 0.089 0.000 0.985 13 T CB -0.059 68.845 68.868 0.061 0.000 1.011 13 T HN 0.205 nan 8.240 nan 0.000 0.509 14 H N 1.594 120.706 119.070 0.070 0.000 2.289 14 H HA -0.195 4.361 4.556 -0.000 0.000 0.296 14 H C 2.213 177.581 175.328 0.067 0.000 1.091 14 H CA 2.566 58.654 56.048 0.068 0.000 1.274 14 H CB -0.691 29.127 29.762 0.094 0.000 1.364 14 H HN 0.564 nan 8.280 nan 0.000 0.490 15 H N -0.292 118.720 119.070 -0.096 0.000 2.321 15 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 15 H C 2.234 177.458 175.328 -0.172 0.000 1.087 15 H CA 2.108 58.060 56.048 -0.160 0.000 1.319 15 H CB -0.630 29.128 29.762 -0.007 0.000 1.379 15 H HN 0.471 nan 8.280 nan 0.000 0.501 16 A N 0.834 123.595 122.820 -0.098 0.000 1.902 16 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 16 A C 2.259 179.730 177.584 -0.189 0.000 1.181 16 A CA 1.762 53.716 52.037 -0.139 0.000 0.623 16 A CB -0.376 18.605 19.000 -0.033 0.000 0.818 16 A HN 0.490 nan 8.150 nan 0.000 0.443 17 K N -1.143 119.159 120.400 -0.164 0.000 2.097 17 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 17 K C 2.115 178.583 176.600 -0.219 0.000 1.049 17 K CA 1.597 57.793 56.287 -0.152 0.000 0.933 17 K CB -0.234 32.207 32.500 -0.099 0.000 0.717 17 K HN 0.669 nan 8.250 nan 0.000 0.442 18 M N -0.253 119.142 119.600 -0.342 0.000 2.236 18 M HA -0.018 4.462 4.480 -0.000 0.000 0.266 18 M C 1.789 177.849 176.300 -0.400 0.000 1.070 18 M CA 1.376 56.448 55.300 -0.381 0.000 1.137 18 M CB 0.198 32.486 32.600 -0.519 0.000 1.378 18 M HN 0.082 nan 8.290 nan 0.000 0.426 19 A N -0.438 122.096 122.820 -0.477 0.000 2.197 19 A HA 0.194 4.514 4.320 -0.000 0.000 0.210 19 A C 0.885 178.301 177.584 -0.279 0.000 1.180 19 A CA 0.131 51.904 52.037 -0.441 0.000 0.846 19 A CB -0.469 18.155 19.000 -0.627 0.000 0.884 19 A HN 0.410 nan 8.150 nan 0.000 0.487 20 T N 0.779 115.197 114.554 -0.227 0.000 2.905 20 T HA 0.365 4.715 4.350 -0.000 0.000 0.299 20 T C 1.438 176.064 174.700 -0.124 0.000 1.024 20 T CA 1.348 63.360 62.100 -0.147 0.000 1.151 20 T CB 0.373 69.173 68.868 -0.114 0.000 0.987 20 T HN 1.369 nan 8.240 nan 0.000 0.535 21 G N 2.700 111.440 108.800 -0.099 0.000 2.189 21 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.267 21 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.267 21 G C 0.708 175.554 174.900 -0.090 0.000 0.975 21 G CA 0.342 45.394 45.100 -0.081 0.000 0.644 21 G HN 0.632 nan 8.290 nan 0.000 0.537 22 I N -0.298 120.200 120.570 -0.119 0.000 3.739 22 I HA 0.460 4.630 4.170 -0.000 0.000 0.272 22 I C 1.579 177.616 176.117 -0.133 0.000 1.167 22 I CA 1.694 62.917 61.300 -0.128 0.000 1.386 22 I CB -0.850 37.050 38.000 -0.167 0.000 1.490 22 I HN 1.425 nan 8.210 nan 0.000 0.452 23 G N 1.935 110.637 108.800 -0.164 0.000 2.612 23 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 23 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 23 G C -1.311 173.474 174.900 -0.191 0.000 1.274 23 G CA -0.511 44.501 45.100 -0.147 0.000 0.849 23 G HN 0.235 nan 8.290 nan 0.000 0.595 24 D N 0.269 120.587 120.400 -0.137 0.000 2.502 24 D HA 0.635 5.275 4.640 -0.000 0.000 0.249 24 D C -0.773 175.449 176.300 -0.131 0.000 1.092 24 D CA -1.711 52.224 54.000 -0.108 0.000 0.839 24 D CB 1.937 42.758 40.800 0.036 0.000 1.264 24 D HN 0.209 nan 8.370 nan 0.000 0.511 25 P HA 0.058 nan 4.420 nan 0.000 0.253 25 P C 0.574 177.833 177.300 -0.070 0.000 1.260 25 P CA 0.177 63.238 63.100 -0.066 0.000 0.800 25 P CB 0.697 32.212 31.700 -0.309 0.000 1.162 26 Q N 0.197 119.919 119.800 -0.130 0.000 2.248 26 Q HA -0.152 4.188 4.340 -0.000 0.000 0.208 26 Q C 2.265 178.159 176.000 -0.176 0.000 0.984 26 Q CA 2.047 57.783 55.803 -0.112 0.000 0.875 26 Q CB -1.316 27.362 28.738 -0.101 0.000 0.910 26 Q HN 0.535 nan 8.270 nan 0.000 0.433 27 C N -1.556 117.538 119.300 -0.342 0.000 2.449 27 C HA 0.045 4.505 4.460 -0.000 0.000 0.283 27 C C 1.559 176.240 174.990 -0.514 0.000 1.453 27 C CA -0.330 58.397 59.018 -0.485 0.000 1.779 27 C CB -1.315 26.014 27.740 -0.685 0.000 1.779 27 C HN 0.262 nan 8.230 nan 0.000 0.546 28 F N 0.983 120.877 119.950 -0.092 0.000 2.695 28 F HA 0.324 4.851 4.527 -0.000 0.000 0.303 28 F C 1.303 177.035 175.800 -0.114 0.000 1.091 28 F CA -0.575 57.374 58.000 -0.085 0.000 1.300 28 F CB -0.411 38.539 39.000 -0.082 0.000 1.071 28 F HN 0.094 nan 8.300 nan 0.000 0.578 29 K N 0.760 121.166 120.400 0.010 0.000 2.530 29 K HA 0.194 4.514 4.320 -0.000 0.000 0.280 29 K C 1.395 177.979 176.600 -0.027 0.000 1.004 29 K CA 1.182 57.448 56.287 -0.035 0.000 1.071 29 K CB 0.015 32.503 32.500 -0.021 0.000 0.876 29 K HN 0.460 nan 8.250 nan 0.000 0.487 30 G N 3.796 112.564 108.800 -0.054 0.000 2.212 30 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.266 30 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.266 30 G C 0.710 175.612 174.900 0.004 0.000 0.978 30 G CA 0.627 45.732 45.100 0.007 0.000 0.632 30 G HN 0.662 nan 8.290 nan 0.000 0.537 31 M N 0.244 119.832 119.600 -0.020 0.000 2.558 31 M HA 0.319 4.799 4.480 -0.000 0.000 0.255 31 M C 2.626 178.918 176.300 -0.013 0.000 1.113 31 M CA 1.280 56.589 55.300 0.014 0.000 1.097 31 M CB 0.136 32.780 32.600 0.073 0.000 1.426 31 M HN 0.440 nan 8.290 nan 0.000 0.488 32 A N 0.420 123.175 122.820 -0.108 0.000 2.132 32 A HA 0.454 4.774 4.320 -0.000 0.000 0.213 32 A C 1.410 179.056 177.584 0.102 0.000 1.154 32 A CA 0.911 52.898 52.037 -0.083 0.000 0.753 32 A CB -0.472 18.287 19.000 -0.402 0.000 0.826 32 A HN 0.536 nan 8.150 nan 0.000 0.469 33 G N -0.448 108.442 108.800 0.150 0.000 2.542 33 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.235 33 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.235 33 G C -0.049 175.076 174.900 0.376 0.000 1.286 33 G CA 0.023 45.250 45.100 0.212 0.000 0.904 33 G HN 0.593 nan 8.290 nan 0.000 0.577 34 K N 1.079 121.623 120.400 0.241 0.000 2.379 34 K HA 0.469 4.789 4.320 -0.000 0.000 0.284 34 K C 1.184 177.875 176.600 0.151 0.000 1.044 34 K CA 0.511 56.900 56.287 0.170 0.000 0.974 34 K CB 0.269 32.810 32.500 0.067 0.000 0.962 34 K HN 0.976 nan 8.250 nan 0.000 0.474 35 S N 2.970 118.624 115.700 -0.077 0.000 2.562 35 S HA 0.015 4.485 4.470 -0.000 0.000 0.281 35 S C 0.940 175.489 174.600 -0.086 0.000 1.333 35 S CA -0.300 57.759 58.200 -0.235 0.000 1.052 35 S CB 1.472 64.204 63.200 -0.780 0.000 0.884 35 S HN 0.796 nan 8.310 nan 0.000 0.506 36 K N 1.098 121.474 120.400 -0.040 0.000 2.296 36 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 36 K C -0.703 175.458 176.600 -0.732 0.000 1.048 36 K CA 0.585 56.632 56.287 -0.400 0.000 0.966 36 K CB 0.028 32.209 32.500 -0.531 0.000 0.754 36 K HN 0.674 nan 8.250 nan 0.000 0.466 37 F N -0.459 119.483 119.950 -0.013 0.000 2.611 37 F HA 0.375 4.902 4.527 -0.000 0.000 0.324 37 F C -0.493 175.296 175.800 -0.017 0.000 1.061 37 F CA -1.114 56.819 58.000 -0.113 0.000 0.954 37 F CB 1.692 40.450 39.000 -0.403 0.000 1.301 37 F HN -0.167 nan 8.300 nan 0.000 0.482 38 N N -1.156 117.634 118.700 0.150 0.000 2.380 38 N HA 0.600 5.340 4.740 -0.000 0.000 0.290 38 N C -1.686 173.858 175.510 0.056 0.000 1.236 38 N CA -0.976 52.113 53.050 0.065 0.000 0.780 38 N CB 1.879 40.368 38.487 0.002 0.000 1.438 38 N HN 0.194 nan 8.380 nan 0.000 0.491 39 V N 0.950 120.881 119.914 0.028 0.000 2.694 39 V HA 0.228 4.348 4.120 -0.000 0.000 0.306 39 V C 1.444 177.533 176.094 -0.008 0.000 1.054 39 V CA 1.779 64.087 62.300 0.013 0.000 1.161 39 V CB 0.118 31.942 31.823 0.002 0.000 0.916 39 V HN 1.066 nan 8.190 nan 0.000 0.490 40 G N 3.634 112.418 108.800 -0.027 0.000 2.254 40 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.225 40 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.225 40 G C -0.026 174.845 174.900 -0.049 0.000 1.003 40 G CA 0.013 45.091 45.100 -0.036 0.000 0.622 40 G HN 0.670 nan 8.290 nan 0.000 0.507 41 D N 1.332 121.704 120.400 -0.047 0.000 2.414 41 D HA 0.418 5.058 4.640 -0.000 0.000 0.242 41 D C 0.849 177.071 176.300 -0.131 0.000 1.129 41 D CA 0.183 54.149 54.000 -0.057 0.000 0.885 41 D CB 0.483 41.279 40.800 -0.005 0.000 1.198 41 D HN 0.170 nan 8.370 nan 0.000 0.437 42 R N 1.170 121.599 120.500 -0.118 0.000 2.265 42 R HA 0.429 4.769 4.340 -0.000 0.000 0.319 42 R C -0.441 175.737 176.300 -0.204 0.000 1.006 42 R CA -0.671 55.340 56.100 -0.149 0.000 0.880 42 R CB 1.021 31.265 30.300 -0.094 0.000 1.077 42 R HN 0.286 nan 8.270 nan 0.000 0.454 43 V N -0.013 119.736 119.914 -0.274 0.000 2.876 43 V HA 0.636 4.756 4.120 -0.000 0.000 0.312 43 V C -0.205 175.767 176.094 -0.204 0.000 1.085 43 V CA -1.272 60.827 62.300 -0.336 0.000 0.945 43 V CB 2.563 34.015 31.823 -0.619 0.000 1.017 43 V HN 0.701 nan 8.190 nan 0.000 0.428 44 R N 2.788 123.198 120.500 -0.150 0.000 2.532 44 R HA 0.645 4.985 4.340 -0.000 0.000 0.295 44 R C -1.034 175.238 176.300 -0.047 0.000 0.968 44 R CA -0.916 55.148 56.100 -0.060 0.000 0.916 44 R CB 1.496 31.771 30.300 -0.042 0.000 1.124 44 R HN 0.770 nan 8.270 nan 0.000 0.463 45 I N 4.489 125.064 120.570 0.008 0.000 2.337 45 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 45 I C 0.312 176.444 176.117 0.025 0.000 1.046 45 I CA -0.249 61.064 61.300 0.022 0.000 1.324 45 I CB 0.817 38.823 38.000 0.011 0.000 1.409 45 I HN 0.517 nan 8.210 nan 0.000 0.494 46 K N 4.021 124.458 120.400 0.061 0.000 2.326 46 K HA 0.039 4.359 4.320 -0.000 0.000 0.275 46 K C 0.029 176.679 176.600 0.083 0.000 1.018 46 K CA -0.267 56.048 56.287 0.046 0.000 0.962 46 K CB 0.667 33.176 32.500 0.014 0.000 0.953 46 K HN 0.355 nan 8.250 nan 0.000 0.475 47 D N 4.044 124.464 120.400 0.033 0.000 2.631 47 D HA 0.102 4.742 4.640 -0.000 0.000 0.227 47 D C -0.440 175.878 176.300 0.030 0.000 1.146 47 D CA -0.209 53.811 54.000 0.034 0.000 1.009 47 D CB -0.261 40.538 40.800 -0.001 0.000 1.057 47 D HN 0.303 nan 8.370 nan 0.000 0.509 48 L N 1.986 123.244 121.223 0.059 0.000 2.452 48 L HA 0.304 4.644 4.340 -0.000 0.000 0.267 48 L C -1.545 175.336 176.870 0.018 0.000 1.188 48 L CA -1.757 53.074 54.840 -0.015 0.000 0.821 48 L CB 0.010 41.968 42.059 -0.168 0.000 1.102 48 L HN 0.164 nan 8.230 nan 0.000 0.470 49 P HA 0.012 nan 4.420 nan 0.000 0.266 49 P C -0.856 176.443 177.300 -0.002 0.000 1.195 49 P CA -0.018 63.065 63.100 -0.027 0.000 0.768 49 P CB 0.390 32.057 31.700 -0.056 0.000 0.838 50 D N 0.923 121.318 120.400 -0.009 0.000 2.571 50 D HA 0.114 4.754 4.640 -0.000 0.000 0.239 50 D C 0.013 176.308 176.300 -0.009 0.000 1.267 50 D CA -0.449 53.563 54.000 0.020 0.000 0.823 50 D CB -0.724 40.090 40.800 0.024 0.000 1.056 50 D HN 0.034 nan 8.370 nan 0.000 0.494 51 L N 0.899 122.049 121.223 -0.121 0.000 2.615 51 L HA 0.059 4.399 4.340 -0.000 0.000 0.284 51 L C 0.189 176.935 176.870 -0.207 0.000 1.237 51 L CA 0.918 55.554 54.840 -0.339 0.000 0.905 51 L CB -0.619 41.069 42.059 -0.618 0.000 1.149 51 L HN 0.219 nan 8.230 nan 0.000 0.499 52 F N 2.067 122.102 119.950 0.143 0.000 2.568 52 F HA -0.323 4.204 4.527 -0.000 0.000 0.650 52 F C 0.031 176.069 175.800 0.397 0.000 0.492 52 F CA 1.840 59.981 58.000 0.235 0.000 0.801 52 F CB -1.934 37.196 39.000 0.218 0.000 1.661 52 F HN 0.635 nan 8.300 nan 0.000 0.261 53 Y N -0.941 119.571 120.300 0.353 0.000 2.573 53 Y HA 0.491 5.041 4.550 -0.000 0.000 0.328 53 Y C -0.417 175.614 175.900 0.218 0.000 1.170 53 Y CA -0.531 57.742 58.100 0.287 0.000 1.078 53 Y CB 1.760 40.457 38.460 0.395 0.000 1.341 53 Y HN 0.173 nan 8.280 nan 0.000 0.459 54 T N 4.100 118.349 114.554 -0.509 0.000 2.907 54 T HA 0.438 4.788 4.350 -0.000 0.000 0.344 54 T C -0.999 173.371 174.700 -0.550 0.000 1.675 54 T CA -0.655 61.234 62.100 -0.353 0.000 1.076 54 T CB 1.110 69.924 68.868 -0.091 0.000 1.483 54 T HN 0.769 nan 8.240 nan 0.000 0.487 55 R N 1.443 121.725 120.500 -0.363 0.000 2.577 55 R HA 0.241 4.581 4.340 -0.000 0.000 0.344 55 R C -0.324 175.812 176.300 -0.272 0.000 1.037 55 R CA -0.232 55.705 56.100 -0.272 0.000 1.102 55 R CB 0.880 31.108 30.300 -0.120 0.000 1.313 55 R HN 0.470 nan 8.270 nan 0.000 0.561 56 T N 2.225 116.533 114.554 -0.410 0.000 2.929 56 T HA 0.277 4.627 4.350 -0.000 0.000 0.331 56 T C 0.020 174.462 174.700 -0.430 0.000 1.120 56 T CA -0.601 61.171 62.100 -0.547 0.000 0.973 56 T CB 0.588 68.789 68.868 -1.112 0.000 1.036 56 T HN -0.075 nan 8.240 nan 0.000 0.502 57 M N 2.038 121.378 119.600 -0.433 0.000 2.235 57 M HA 0.029 4.509 4.480 -0.000 0.000 0.336 57 M C 1.975 178.014 176.300 -0.436 0.000 1.146 57 M CA 0.579 55.604 55.300 -0.457 0.000 1.018 57 M CB -0.285 31.843 32.600 -0.787 0.000 1.694 57 M HN 0.422 nan 8.290 nan 0.000 0.451 58 T N 1.667 116.086 114.554 -0.225 0.000 2.759 58 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 58 T C 1.368 175.990 174.700 -0.131 0.000 1.042 58 T CA 2.082 64.105 62.100 -0.128 0.000 1.140 58 T CB -0.581 68.277 68.868 -0.018 0.000 0.864 58 T HN 0.764 nan 8.240 nan 0.000 0.455 59 Y N 2.205 122.448 120.300 -0.095 0.000 2.483 59 Y HA -0.032 4.518 4.550 -0.000 0.000 0.291 59 Y C 2.278 177.937 175.900 -0.402 0.000 1.143 59 Y CA 1.027 59.017 58.100 -0.183 0.000 1.289 59 Y CB -1.470 36.984 38.460 -0.010 0.000 0.983 59 Y HN 0.250 nan 8.280 nan 0.000 0.556 60 T N -2.625 111.587 114.554 -0.571 0.000 3.065 60 T HA 0.195 4.545 4.350 -0.000 0.000 0.252 60 T C 0.747 175.213 174.700 -0.390 0.000 1.099 60 T CA -0.484 61.232 62.100 -0.640 0.000 1.063 60 T CB -0.144 68.288 68.868 -0.725 0.000 0.948 60 T HN 0.020 nan 8.240 nan 0.000 0.506 61 R N 1.712 122.054 120.500 -0.263 0.000 2.502 61 R HA 0.382 4.722 4.340 -0.000 0.000 0.292 61 R C 1.694 177.921 176.300 -0.120 0.000 0.998 61 R CA 0.668 56.680 56.100 -0.147 0.000 1.056 61 R CB -0.825 29.416 30.300 -0.097 0.000 0.939 61 R HN 0.579 nan 8.270 nan 0.000 0.411 62 G N 0.583 109.337 108.800 -0.076 0.000 2.205 62 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.261 62 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.261 62 G C 0.324 175.187 174.900 -0.061 0.000 0.980 62 G CA 0.323 45.388 45.100 -0.058 0.000 0.632 62 G HN 0.913 nan 8.290 nan 0.000 0.533 63 A N -0.259 122.507 122.820 -0.089 0.000 2.286 63 A HA 0.778 5.098 4.320 -0.000 0.000 0.286 63 A C 0.439 178.084 177.584 0.103 0.000 1.097 63 A CA 0.904 52.910 52.037 -0.052 0.000 0.821 63 A CB 0.777 19.641 19.000 -0.227 0.000 1.076 63 A HN 0.684 nan 8.150 nan 0.000 0.490 64 T N 0.462 115.090 114.554 0.122 0.000 2.823 64 T HA 0.682 5.032 4.350 -0.000 0.000 0.279 64 T C 0.336 175.084 174.700 0.079 0.000 0.998 64 T CA 0.259 62.405 62.100 0.077 0.000 0.994 64 T CB 1.651 70.517 68.868 -0.003 0.000 0.960 64 T HN 1.166 nan 8.240 nan 0.000 0.448 65 G N 0.949 109.655 108.800 -0.158 0.000 2.866 65 G HA2 0.655 4.615 3.960 -0.000 0.000 0.289 65 G HA3 0.655 4.615 3.960 -0.000 0.000 0.289 65 G C -1.240 173.439 174.900 -0.368 0.000 1.396 65 G CA -0.644 44.183 45.100 -0.454 0.000 0.848 65 G HN 0.608 nan 8.290 nan 0.000 0.515 66 T N 0.953 115.288 114.554 -0.365 0.000 2.807 66 T HA 0.453 4.803 4.350 -0.000 0.000 0.279 66 T C 0.198 174.751 174.700 -0.245 0.000 0.993 66 T CA -0.143 61.808 62.100 -0.248 0.000 0.970 66 T CB 1.253 70.024 68.868 -0.161 0.000 0.950 66 T HN 0.353 nan 8.240 nan 0.000 0.441 67 I N 3.698 124.145 120.570 -0.204 0.000 2.517 67 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 67 I C 1.436 177.514 176.117 -0.064 0.000 1.106 67 I CA -0.036 61.185 61.300 -0.132 0.000 1.402 67 I CB 0.947 38.882 38.000 -0.110 0.000 1.399 67 I HN 0.540 nan 8.210 nan 0.000 0.535 68 V N 3.106 122.996 119.914 -0.039 0.000 3.643 68 V HA 0.394 4.514 4.120 -0.000 0.000 0.280 68 V C 0.531 176.631 176.094 0.011 0.000 1.351 68 V CA -0.014 62.275 62.300 -0.019 0.000 1.073 68 V CB -0.122 31.686 31.823 -0.025 0.000 0.863 68 V HN 0.881 nan 8.190 nan 0.000 0.436 69 R N -0.168 120.353 120.500 0.036 0.000 2.725 69 R HA 0.460 4.800 4.340 -0.000 0.000 0.254 69 R C -2.376 173.953 176.300 0.049 0.000 1.076 69 R CA -0.766 55.358 56.100 0.039 0.000 0.940 69 R CB 1.635 31.957 30.300 0.036 0.000 1.260 69 R HN 0.202 nan 8.270 nan 0.000 0.466 70 L N 5.322 126.545 121.223 0.000 0.000 2.288 70 L HA 0.195 4.535 4.340 -0.000 0.000 0.283 70 L C 1.447 178.341 176.870 0.040 0.000 1.072 70 L CA 0.034 54.822 54.840 -0.087 0.000 0.862 70 L CB 1.394 43.275 42.059 -0.297 0.000 1.245 70 L HN 0.661 nan 8.230 nan 0.000 0.432 71 V N 2.286 122.172 119.914 -0.046 0.000 2.358 71 V HA -0.014 4.106 4.120 -0.000 0.000 0.246 71 V C 0.318 176.442 176.094 0.050 0.000 1.047 71 V CA 1.249 63.512 62.300 -0.060 0.000 1.035 71 V CB -1.143 30.542 31.823 -0.229 0.000 0.658 71 V HN 0.698 nan 8.190 nan 0.000 0.452 72 Y N -2.439 117.975 120.300 0.190 0.000 3.035 72 Y HA 0.715 5.265 4.550 -0.000 0.000 0.388 72 Y C -0.999 174.802 175.900 -0.164 0.000 1.268 72 Y CA -2.099 56.015 58.100 0.024 0.000 1.128 72 Y CB 0.248 38.676 38.460 -0.053 0.000 1.820 72 Y HN 0.083 nan 8.280 nan 0.000 0.432 73 E N 0.752 120.906 120.200 -0.076 0.000 2.212 73 E HA 0.714 5.064 4.350 -0.000 0.000 0.268 73 E C -1.232 175.363 176.600 -0.008 0.000 0.902 73 E CA -0.985 55.248 56.400 -0.278 0.000 0.779 73 E CB 2.167 31.491 29.700 -0.627 0.000 1.172 73 E HN 0.727 nan 8.360 nan 0.000 0.409 74 S N 2.130 117.800 115.700 -0.051 0.000 2.597 74 S HA 0.383 4.853 4.470 -0.000 0.000 0.274 74 S C -2.961 171.534 174.600 -0.175 0.000 1.132 74 S CA -1.221 56.778 58.200 -0.334 0.000 0.835 74 S CB 1.196 64.128 63.200 -0.446 0.000 1.092 74 S HN 0.133 nan 8.310 nan 0.000 0.457 75 P HA 0.390 nan 4.420 nan 0.000 0.272 75 P C -1.050 176.346 177.300 0.160 0.000 1.223 75 P CA -0.174 62.843 63.100 -0.138 0.000 0.784 75 P CB 0.429 31.984 31.700 -0.241 0.000 0.923 76 A N 2.341 125.300 122.820 0.232 0.000 2.462 76 A HA 0.385 4.705 4.320 -0.000 0.000 0.243 76 A C 1.638 179.406 177.584 0.308 0.000 1.076 76 A CA 0.405 52.640 52.037 0.329 0.000 0.773 76 A CB -0.448 18.669 19.000 0.195 0.000 1.010 76 A HN 0.599 nan 8.150 nan 0.000 0.493 77 A N 1.628 124.672 122.820 0.372 0.000 1.978 77 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 77 A C 1.652 179.492 177.584 0.426 0.000 1.170 77 A CA 2.157 54.404 52.037 0.351 0.000 0.636 77 A CB -0.529 18.684 19.000 0.355 0.000 0.810 77 A HN 0.871 nan 8.150 nan 0.000 0.448 78 E N 0.301 120.740 120.200 0.397 0.000 2.204 78 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 78 E C 1.251 178.113 176.600 0.437 0.000 0.990 78 E CA 1.398 58.080 56.400 0.471 0.000 0.821 78 E CB -0.093 29.801 29.700 0.324 0.000 0.750 78 E HN 0.629 nan 8.360 nan 0.000 0.477 79 D N -0.514 120.068 120.400 0.305 0.000 2.338 79 D HA -0.045 4.595 4.640 -0.000 0.000 0.224 79 D C 1.704 178.139 176.300 0.226 0.000 0.967 79 D CA 0.394 54.544 54.000 0.250 0.000 0.896 79 D CB -0.129 40.766 40.800 0.158 0.000 1.028 79 D HN 0.169 nan 8.370 nan 0.000 0.493 80 E N 0.983 121.287 120.200 0.172 0.000 2.085 80 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 80 E C 1.822 178.445 176.600 0.040 0.000 0.994 80 E CA 0.987 57.448 56.400 0.103 0.000 0.801 80 E CB 0.058 29.806 29.700 0.079 0.000 0.743 80 E HN 0.121 nan 8.360 nan 0.000 0.453 81 A N -0.484 122.340 122.820 0.007 0.000 2.178 81 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 81 A C 1.076 178.321 177.584 -0.565 0.000 1.157 81 A CA 0.772 52.611 52.037 -0.331 0.000 0.689 81 A CB -0.241 18.382 19.000 -0.629 0.000 0.787 81 A HN 0.305 nan 8.150 nan 0.000 0.465 82 F N -1.340 118.605 119.950 -0.009 0.000 2.735 82 F HA 0.402 4.929 4.527 -0.000 0.000 0.308 82 F C 1.530 177.363 175.800 0.056 0.000 1.112 82 F CA 0.237 58.244 58.000 0.011 0.000 1.235 82 F CB 0.486 39.508 39.000 0.036 0.000 1.027 82 F HN 0.266 nan 8.300 nan 0.000 0.528 83 G N 1.028 109.916 108.800 0.145 0.000 2.143 83 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.248 83 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.248 83 G C -0.264 174.729 174.900 0.155 0.000 0.991 83 G CA -0.165 45.030 45.100 0.157 0.000 0.689 83 G HN 0.478 nan 8.290 nan 0.000 0.522 84 N N 0.446 119.240 118.700 0.156 0.000 2.511 84 N HA 0.499 5.239 4.740 -0.000 0.000 0.249 84 N C 0.399 175.974 175.510 0.107 0.000 0.971 84 N CA -0.525 52.599 53.050 0.124 0.000 0.938 84 N CB 1.026 39.589 38.487 0.127 0.000 1.131 84 N HN 0.399 nan 8.380 nan 0.000 0.505 85 E N 1.225 121.487 120.200 0.103 0.000 2.603 85 E HA -0.061 4.288 4.350 -0.000 0.000 0.211 85 E C 0.795 177.452 176.600 0.096 0.000 0.995 85 E CA -0.005 56.456 56.400 0.102 0.000 0.990 85 E CB 0.387 30.211 29.700 0.207 0.000 1.036 85 E HN 0.623 nan 8.360 nan 0.000 0.475 86 E N 1.142 121.388 120.200 0.077 0.000 2.204 86 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 86 E C -0.005 176.630 176.600 0.058 0.000 0.990 86 E CA 0.811 57.252 56.400 0.068 0.000 0.821 86 E CB -0.352 29.377 29.700 0.047 0.000 0.750 86 E HN 0.221 nan 8.360 nan 0.000 0.477 87 N N 0.511 119.237 118.700 0.043 0.000 2.408 87 N HA 0.358 5.098 4.740 -0.000 0.000 0.280 87 N C -1.443 174.072 175.510 0.008 0.000 1.002 87 N CA -0.528 52.542 53.050 0.034 0.000 0.907 87 N CB 2.397 40.907 38.487 0.039 0.000 1.161 87 N HN -0.140 nan 8.380 nan 0.000 0.488 88 V N 1.814 121.730 119.914 0.003 0.000 2.555 88 V HA 0.442 4.562 4.120 -0.000 0.000 0.302 88 V C -0.113 175.983 176.094 0.004 0.000 1.038 88 V CA -0.592 61.686 62.300 -0.037 0.000 0.887 88 V CB 1.557 33.350 31.823 -0.050 0.000 0.991 88 V HN 0.785 nan 8.190 nan 0.000 0.434 89 E N 2.320 122.549 120.200 0.048 0.000 2.429 89 E HA 0.423 4.773 4.350 -0.000 0.000 0.276 89 E C -1.655 175.014 176.600 0.115 0.000 0.953 89 E CA -1.062 55.391 56.400 0.088 0.000 0.787 89 E CB 1.454 31.231 29.700 0.128 0.000 1.307 89 E HN 0.456 nan 8.360 nan 0.000 0.458 90 W N 0.748 122.122 121.300 0.124 0.000 2.190 90 W HA 0.328 4.988 4.660 -0.000 0.000 0.330 90 W C -0.493 175.986 176.519 -0.066 0.000 1.299 90 W CA -0.060 57.277 57.345 -0.015 0.000 1.215 90 W CB 0.517 29.829 29.460 -0.246 0.000 1.147 90 W HN 0.328 nan 8.180 nan 0.000 0.563 91 F N 2.222 122.072 119.950 -0.167 0.000 2.480 91 F HA 0.423 4.950 4.527 -0.000 0.000 0.329 91 F C -0.587 174.980 175.800 -0.389 0.000 1.091 91 F CA -1.418 56.449 58.000 -0.223 0.000 0.972 91 F CB 0.886 39.618 39.000 -0.447 0.000 1.150 91 F HN 0.114 nan 8.300 nan 0.000 0.467 92 Y N 0.315 120.658 120.300 0.072 0.000 2.446 92 Y HA 0.426 4.976 4.550 -0.000 0.000 0.345 92 Y C 0.045 175.934 175.900 -0.018 0.000 0.984 92 Y CA -1.021 57.088 58.100 0.014 0.000 1.058 92 Y CB 2.157 40.601 38.460 -0.026 0.000 1.220 92 Y HN 0.413 nan 8.280 nan 0.000 0.455 93 S N 3.686 119.457 115.700 0.117 0.000 2.475 93 S HA 0.638 5.108 4.470 -0.000 0.000 0.281 93 S C -0.751 173.847 174.600 -0.004 0.000 1.198 93 S CA -0.385 57.851 58.200 0.059 0.000 1.063 93 S CB -0.217 63.012 63.200 0.048 0.000 0.972 93 S HN 0.514 nan 8.310 nan 0.000 0.486 94 I N 4.560 125.087 120.570 -0.071 0.000 2.474 94 I HA 0.438 4.608 4.170 -0.000 0.000 0.294 94 I C -0.791 175.115 176.117 -0.353 0.000 1.005 94 I CA -1.017 60.115 61.300 -0.280 0.000 1.113 94 I CB 2.173 39.903 38.000 -0.450 0.000 1.289 94 I HN 0.252 nan 8.210 nan 0.000 0.436 95 V N 6.217 125.892 119.914 -0.398 0.000 2.370 95 V HA 0.422 4.542 4.120 -0.000 0.000 0.283 95 V C -0.563 175.286 176.094 -0.409 0.000 1.023 95 V CA -0.417 61.722 62.300 -0.268 0.000 0.857 95 V CB 1.218 32.967 31.823 -0.124 0.000 0.985 95 V HN 0.367 nan 8.190 nan 0.000 0.443 96 F N 2.449 122.373 119.950 -0.044 0.000 2.492 96 F HA 0.760 5.287 4.527 -0.000 0.000 0.327 96 F C 0.639 176.388 175.800 -0.085 0.000 1.079 96 F CA -0.724 57.230 58.000 -0.076 0.000 0.967 96 F CB 1.572 40.516 39.000 -0.093 0.000 1.169 96 F HN 0.524 nan 8.300 nan 0.000 0.472 97 A N 2.259 125.133 122.820 0.090 0.000 2.363 97 A HA 0.258 4.578 4.320 -0.000 0.000 0.270 97 A C 1.050 178.587 177.584 -0.078 0.000 1.121 97 A CA -0.506 51.534 52.037 0.005 0.000 0.800 97 A CB 0.612 19.613 19.000 0.002 0.000 1.052 97 A HN 0.836 nan 8.150 nan 0.000 0.493 98 Q N 1.781 121.466 119.800 -0.192 0.000 2.181 98 Q HA -0.226 4.114 4.340 -0.000 0.000 0.205 98 Q C 1.878 177.671 176.000 -0.344 0.000 0.980 98 Q CA 2.144 57.695 55.803 -0.420 0.000 0.862 98 Q CB -0.240 27.870 28.738 -1.047 0.000 0.905 98 Q HN 0.993 nan 8.270 nan 0.000 0.429 99 K N 0.169 120.476 120.400 -0.155 0.000 2.209 99 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 99 K C 0.815 177.394 176.600 -0.034 0.000 1.048 99 K CA 1.481 57.785 56.287 0.029 0.000 0.940 99 K CB -0.003 32.552 32.500 0.092 0.000 0.729 99 K HN -0.000 nan 8.250 nan 0.000 0.451 100 D N 0.795 121.137 120.400 -0.097 0.000 2.347 100 D HA 0.050 4.690 4.640 -0.000 0.000 0.213 100 D C 1.814 177.963 176.300 -0.251 0.000 0.985 100 D CA 0.579 54.513 54.000 -0.111 0.000 0.879 100 D CB 0.252 41.023 40.800 -0.048 0.000 0.919 100 D HN 0.281 nan 8.370 nan 0.000 0.526 101 L N -1.675 119.267 121.223 -0.468 0.000 2.362 101 L HA 0.160 4.500 4.340 -0.000 0.000 0.204 101 L C 0.158 176.505 176.870 -0.872 0.000 1.060 101 L CA 0.200 54.491 54.840 -0.915 0.000 0.827 101 L CB 0.165 41.301 42.059 -1.538 0.000 1.027 101 L HN -0.063 nan 8.230 nan 0.000 0.474 102 W N -0.044 121.238 121.300 -0.030 0.000 2.362 102 W HA 0.377 5.037 4.660 -0.000 0.000 0.316 102 W C -1.934 174.635 176.519 0.083 0.000 1.024 102 W CA -1.760 55.607 57.345 0.036 0.000 1.270 102 W CB 0.293 29.808 29.460 0.092 0.000 1.273 102 W HN -0.267 nan 8.180 nan 0.000 0.424 103 P HA -0.298 nan 4.420 nan 0.000 0.216 103 P C 1.595 179.003 177.300 0.179 0.000 1.150 103 P CA 1.912 65.108 63.100 0.159 0.000 0.843 103 P CB 0.304 32.074 31.700 0.117 0.000 0.787 104 E N -1.180 119.145 120.200 0.208 0.000 2.481 104 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 104 E C 0.122 176.827 176.600 0.176 0.000 1.047 104 E CA -0.099 56.393 56.400 0.153 0.000 0.867 104 E CB -1.023 28.737 29.700 0.100 0.000 0.858 104 E HN 0.257 nan 8.360 nan 0.000 0.513 105 Y N 2.509 122.908 120.300 0.164 0.000 2.810 105 Y HA -0.071 4.479 4.550 -0.000 0.000 0.332 105 Y C 0.719 176.704 175.900 0.142 0.000 1.243 105 Y CA 0.462 58.669 58.100 0.177 0.000 1.537 105 Y CB 0.568 39.169 38.460 0.233 0.000 1.265 105 Y HN -0.078 nan 8.280 nan 0.000 0.572 106 S N 3.535 119.174 115.700 -0.101 0.000 2.549 106 S HA 0.026 4.496 4.470 -0.000 0.000 0.279 106 S C 0.813 175.433 174.600 0.033 0.000 1.321 106 S CA -0.805 57.373 58.200 -0.037 0.000 1.054 106 S CB 0.408 63.537 63.200 -0.120 0.000 0.899 106 S HN 0.730 nan 8.310 nan 0.000 0.497 107 D N 3.519 123.921 120.400 0.004 0.000 2.310 107 D HA -0.057 4.583 4.640 -0.000 0.000 0.212 107 D C 1.655 177.912 176.300 -0.071 0.000 0.965 107 D CA 1.040 55.050 54.000 0.016 0.000 0.879 107 D CB -0.340 40.460 40.800 0.000 0.000 0.921 107 D HN 0.612 nan 8.370 nan 0.000 0.510 108 T N 0.223 114.628 114.554 -0.249 0.000 2.833 108 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 108 T C 0.703 175.110 174.700 -0.487 0.000 1.054 108 T CA 0.699 62.519 62.100 -0.467 0.000 1.135 108 T CB -0.129 68.255 68.868 -0.807 0.000 0.869 108 T HN 0.104 nan 8.240 nan 0.000 0.466 109 F N 0.598 120.577 119.950 0.048 0.000 2.848 109 F HA 0.609 5.136 4.527 -0.000 0.000 0.321 109 F C 1.342 177.270 175.800 0.214 0.000 1.281 109 F CA -1.582 56.488 58.000 0.117 0.000 1.209 109 F CB -0.592 38.471 39.000 0.106 0.000 1.152 109 F HN 0.017 nan 8.300 nan 0.000 0.521 110 A N 0.067 123.027 122.820 0.233 0.000 2.125 110 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 110 A C 1.932 179.614 177.584 0.163 0.000 1.156 110 A CA 1.475 53.624 52.037 0.188 0.000 0.671 110 A CB -0.329 18.731 19.000 0.100 0.000 0.794 110 A HN 0.404 nan 8.150 nan 0.000 0.459 111 N N 0.601 119.405 118.700 0.172 0.000 2.280 111 N HA 0.023 4.763 4.740 -0.000 0.000 0.192 111 N C -0.748 174.833 175.510 0.120 0.000 1.109 111 N CA 0.093 53.216 53.050 0.122 0.000 0.855 111 N CB 0.004 38.552 38.487 0.102 0.000 0.974 111 N HN 0.358 nan 8.380 nan 0.000 0.482 112 D N 1.246 121.751 120.400 0.175 0.000 2.443 112 D HA 0.102 4.742 4.640 -0.000 0.000 0.239 112 D C 0.993 177.308 176.300 0.025 0.000 1.136 112 D CA 0.681 54.755 54.000 0.124 0.000 0.879 112 D CB 0.942 41.880 40.800 0.228 0.000 1.195 112 D HN 0.206 nan 8.370 nan 0.000 0.443 113 T N -1.395 113.175 114.554 0.026 0.000 2.778 113 T HA 0.718 5.068 4.350 -0.000 0.000 0.293 113 T C -0.757 173.979 174.700 0.060 0.000 1.144 113 T CA -1.042 61.074 62.100 0.028 0.000 1.010 113 T CB 1.188 70.078 68.868 0.037 0.000 1.325 113 T HN 0.284 nan 8.240 nan 0.000 0.515 114 L N 0.144 121.437 121.223 0.116 0.000 2.464 114 L HA 0.713 5.053 4.340 -0.000 0.000 0.266 114 L C -1.131 175.875 176.870 0.227 0.000 0.965 114 L CA -0.490 54.456 54.840 0.176 0.000 0.833 114 L CB 1.977 44.163 42.059 0.212 0.000 1.296 114 L HN 0.986 nan 8.230 nan 0.000 0.405 115 E N 3.056 123.362 120.200 0.178 0.000 2.210 115 E HA 0.613 4.963 4.350 -0.000 0.000 0.266 115 E C -1.510 175.196 176.600 0.176 0.000 0.883 115 E CA -0.323 56.162 56.400 0.142 0.000 0.761 115 E CB 2.132 31.878 29.700 0.077 0.000 1.156 115 E HN 0.624 nan 8.360 nan 0.000 0.412 116 T N 2.368 117.032 114.554 0.182 0.000 2.792 116 T HA 0.286 4.636 4.350 -0.000 0.000 0.303 116 T C -1.619 173.162 174.700 0.136 0.000 1.310 116 T CA -0.643 61.561 62.100 0.173 0.000 1.007 116 T CB 1.426 70.417 68.868 0.204 0.000 1.335 116 T HN 0.494 nan 8.240 nan 0.000 0.504 117 E N 1.313 121.593 120.200 0.134 0.000 2.191 117 E HA 0.671 5.021 4.350 -0.000 0.000 0.274 117 E C -0.821 175.844 176.600 0.108 0.000 0.948 117 E CA -0.671 55.816 56.400 0.146 0.000 0.802 117 E CB 1.920 31.752 29.700 0.219 0.000 1.137 117 E HN 0.415 nan 8.360 nan 0.000 0.397 118 I N 3.364 123.975 120.570 0.068 0.000 2.607 118 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 118 I C -2.439 173.595 176.117 -0.138 0.000 1.129 118 I CA -2.492 58.774 61.300 -0.057 0.000 1.042 118 I CB 2.524 40.491 38.000 -0.055 0.000 1.242 118 I HN 0.276 nan 8.210 nan 0.000 0.421 119 P HA 0.067 nan 4.420 nan 0.000 0.274 119 P C 0.363 177.664 177.300 0.002 0.000 1.231 119 P CA -0.030 62.709 63.100 -0.601 0.000 0.790 119 P CB 1.204 32.438 31.700 -0.776 0.000 0.951 120 E N 2.692 123.001 120.200 0.181 0.000 2.147 120 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 120 E C 1.939 178.655 176.600 0.193 0.000 1.005 120 E CA 1.573 58.185 56.400 0.353 0.000 0.810 120 E CB -0.064 29.941 29.700 0.508 0.000 0.736 120 E HN 0.420 nan 8.360 nan 0.000 0.460 121 R N -0.774 119.777 120.500 0.086 0.000 2.170 121 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 121 R C 1.402 177.628 176.300 -0.125 0.000 1.145 121 R CA 1.828 57.902 56.100 -0.043 0.000 0.984 121 R CB -0.675 29.529 30.300 -0.160 0.000 0.869 121 R HN 0.284 nan 8.270 nan 0.000 0.455 122 Y N 1.107 121.388 120.300 -0.031 0.000 2.490 122 Y HA 0.293 4.843 4.550 -0.000 0.000 0.281 122 Y C 0.558 176.413 175.900 -0.076 0.000 1.174 122 Y CA -0.219 57.849 58.100 -0.054 0.000 1.295 122 Y CB 0.433 38.847 38.460 -0.076 0.000 1.062 122 Y HN -0.068 nan 8.280 nan 0.000 0.522 123 L N 1.656 122.902 121.223 0.037 0.000 2.325 123 L HA 0.416 4.756 4.340 -0.000 0.000 0.279 123 L C -0.339 176.505 176.870 -0.043 0.000 1.054 123 L CA -0.683 54.066 54.840 -0.152 0.000 0.804 123 L CB 1.502 43.252 42.059 -0.516 0.000 1.200 123 L HN 0.142 nan 8.230 nan 0.000 0.436 124 E N 1.615 121.740 120.200 -0.124 0.000 2.331 124 E HA 0.324 4.674 4.350 -0.000 0.000 0.275 124 E C -1.311 175.272 176.600 -0.029 0.000 0.895 124 E CA -1.149 55.283 56.400 0.054 0.000 0.753 124 E CB 2.197 31.918 29.700 0.034 0.000 1.216 124 E HN 0.380 nan 8.360 nan 0.000 0.434 125 K N 1.720 122.209 120.400 0.149 0.000 2.511 125 K HA 0.186 4.506 4.320 -0.000 0.000 0.280 125 K C -0.230 176.369 176.600 -0.002 0.000 1.008 125 K CA 0.271 56.615 56.287 0.096 0.000 1.050 125 K CB 0.493 33.080 32.500 0.146 0.000 0.889 125 K HN 0.607 nan 8.250 nan 0.000 0.484 126 A N 0.000 122.794 122.820 -0.044 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 126 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486