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 3dj1_1_A DATA FIRST_RESID 9 DATA SEQUENCE VTAVVQRVEI HKLRQGENLI LGFSIGGGID QDPSQNPFSE DKTDKGIYVT DATA SEQUENCE RVSEGGPAEI AGLQIGDKIM QVNGWDMTMV THDQARKRLT KRSEEVVRLL DATA SEQUENCE VTRQSLQKAV QQSML 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.091 176.094 -0.005 0.000 1.182 9 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 9 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 10 T N -0.072 114.481 114.554 -0.003 0.000 2.978 10 T HA 0.594 4.944 4.350 -0.000 0.000 0.248 10 T C 0.955 175.654 174.700 -0.003 0.000 1.018 10 T CA 1.648 63.746 62.100 -0.002 0.000 1.026 10 T CB -0.191 68.677 68.868 0.001 0.000 1.032 10 T HN 2.522 nan 8.240 nan 0.000 0.485 11 A N 1.343 124.162 122.820 -0.002 0.000 2.448 11 A HA 0.531 4.850 4.320 -0.000 0.000 0.239 11 A C 0.132 177.711 177.584 -0.008 0.000 1.080 11 A CA -0.251 51.785 52.037 -0.003 0.000 0.779 11 A CB 0.156 19.156 19.000 -0.001 0.000 1.026 11 A HN 0.307 nan 8.150 nan 0.000 0.499 12 V N 1.682 121.591 119.914 -0.009 0.000 2.488 12 V HA 0.373 4.492 4.120 -0.000 0.000 0.277 12 V C 0.334 176.417 176.094 -0.019 0.000 1.046 12 V CA 0.062 62.354 62.300 -0.013 0.000 0.986 12 V CB 0.633 32.449 31.823 -0.011 0.000 0.989 12 V HN 0.898 nan 8.190 nan 0.000 0.475 13 V N 3.044 122.944 119.914 -0.023 0.000 2.680 13 V HA 0.689 4.808 4.120 -0.000 0.000 0.309 13 V C -0.586 175.489 176.094 -0.033 0.000 1.052 13 V CA -0.741 61.541 62.300 -0.031 0.000 0.908 13 V CB 1.632 33.435 31.823 -0.033 0.000 1.001 13 V HN 0.905 nan 8.190 nan 0.000 0.431 14 Q N 3.129 122.905 119.800 -0.040 0.000 2.312 14 Q HA 0.532 4.872 4.340 -0.000 0.000 0.263 14 Q C -0.468 175.504 176.000 -0.046 0.000 0.995 14 Q CA -0.858 54.920 55.803 -0.041 0.000 0.853 14 Q CB 1.996 30.708 28.738 -0.044 0.000 1.300 14 Q HN 0.912 nan 8.270 nan 0.000 0.448 15 R N 2.766 123.242 120.500 -0.040 0.000 2.254 15 R HA 0.426 4.765 4.340 -0.000 0.000 0.318 15 R C -1.563 174.711 176.300 -0.044 0.000 1.031 15 R CA -0.260 55.815 56.100 -0.041 0.000 0.905 15 R CB 0.862 31.142 30.300 -0.033 0.000 1.050 15 R HN 0.429 nan 8.270 nan 0.000 0.456 16 V N 5.192 125.073 119.914 -0.054 0.000 2.380 16 V HA 0.225 4.345 4.120 -0.000 0.000 0.286 16 V C -0.622 175.443 176.094 -0.048 0.000 1.015 16 V CA -0.691 61.571 62.300 -0.063 0.000 0.834 16 V CB 1.494 33.254 31.823 -0.105 0.000 1.009 16 V HN 0.838 nan 8.190 nan 0.000 0.428 17 E N 5.474 125.659 120.200 -0.025 0.000 2.146 17 E HA 0.553 4.902 4.350 -0.000 0.000 0.282 17 E C -0.970 175.638 176.600 0.013 0.000 0.989 17 E CA -0.365 56.032 56.400 -0.006 0.000 0.799 17 E CB 2.110 31.811 29.700 0.001 0.000 1.088 17 E HN 0.558 nan 8.360 nan 0.000 0.397 18 I N 2.940 123.525 120.570 0.025 0.000 2.382 18 I HA 0.135 4.305 4.170 -0.000 0.000 0.286 18 I C -0.071 176.088 176.117 0.070 0.000 1.002 18 I CA -0.739 60.601 61.300 0.065 0.000 1.135 18 I CB 1.088 39.147 38.000 0.098 0.000 1.288 18 I HN 0.446 nan 8.210 nan 0.000 0.448 19 H N 7.288 126.387 119.070 0.047 0.000 2.723 19 H HA 0.273 4.829 4.556 -0.000 0.000 0.294 19 H C -0.381 174.979 175.328 0.052 0.000 1.079 19 H CA -0.249 55.825 56.048 0.043 0.000 1.411 19 H CB 0.872 30.651 29.762 0.029 0.000 1.439 19 H HN 0.506 nan 8.280 nan 0.000 0.474 20 K N 4.427 124.893 120.400 0.109 0.000 2.414 20 K HA 0.102 4.422 4.320 -0.000 0.000 0.272 20 K C 0.414 177.103 176.600 0.149 0.000 0.993 20 K CA -0.218 56.137 56.287 0.114 0.000 0.964 20 K CB 1.025 33.553 32.500 0.046 0.000 0.925 20 K HN 0.417 nan 8.250 nan 0.000 0.487 21 L N 1.761 123.042 121.223 0.096 0.000 2.453 21 L HA 0.275 4.614 4.340 -0.000 0.000 0.261 21 L C 0.478 177.384 176.870 0.059 0.000 1.179 21 L CA -0.280 54.605 54.840 0.074 0.000 0.813 21 L CB 0.506 42.596 42.059 0.052 0.000 1.110 21 L HN 0.562 nan 8.230 nan 0.000 0.466 22 R N 1.565 122.093 120.500 0.047 0.000 2.599 22 R HA 0.352 4.691 4.340 -0.000 0.000 0.295 22 R C -1.158 175.155 176.300 0.022 0.000 0.963 22 R CA -0.538 55.583 56.100 0.036 0.000 0.883 22 R CB 1.381 31.704 30.300 0.039 0.000 1.171 22 R HN 0.504 nan 8.270 nan 0.000 0.450 23 Q N 3.411 123.221 119.800 0.016 0.000 2.444 23 Q HA 0.275 4.615 4.340 -0.000 0.000 0.251 23 Q C -0.117 175.888 176.000 0.008 0.000 0.939 23 Q CA 0.493 56.303 55.803 0.011 0.000 0.740 23 Q CB 1.544 30.287 28.738 0.008 0.000 1.308 23 Q HN 0.955 nan 8.270 nan 0.000 0.461 24 G N 4.326 113.131 108.800 0.009 0.000 2.565 24 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.295 24 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.295 24 G C 0.305 175.210 174.900 0.008 0.000 1.165 24 G CA 0.499 45.604 45.100 0.007 0.000 0.977 24 G HN 0.600 nan 8.290 nan 0.000 0.546 25 E N 1.938 122.142 120.200 0.006 0.000 2.474 25 E HA 0.140 4.489 4.350 -0.000 0.000 0.195 25 E C 0.545 177.149 176.600 0.006 0.000 1.039 25 E CA -0.105 56.299 56.400 0.007 0.000 0.881 25 E CB 0.073 29.776 29.700 0.004 0.000 0.970 25 E HN 0.386 nan 8.360 nan 0.000 0.486 26 N N 0.901 119.604 118.700 0.005 0.000 2.492 26 N HA 0.345 5.085 4.740 -0.000 0.000 0.289 26 N C -0.274 175.239 175.510 0.006 0.000 1.133 26 N CA -0.267 52.783 53.050 0.001 0.000 0.961 26 N CB 1.546 40.031 38.487 -0.004 0.000 1.186 26 N HN -0.030 nan 8.380 nan 0.000 0.493 27 L N 1.989 123.213 121.223 0.001 0.000 2.322 27 L HA 0.576 4.915 4.340 -0.000 0.000 0.281 27 L C -0.187 176.677 176.870 -0.010 0.000 1.014 27 L CA -0.626 54.218 54.840 0.007 0.000 0.815 27 L CB 1.333 43.395 42.059 0.006 0.000 1.247 27 L HN 0.291 nan 8.230 nan 0.000 0.421 28 I N 3.109 123.677 120.570 -0.003 0.000 2.474 28 I HA 0.218 4.388 4.170 -0.000 0.000 0.294 28 I C 0.798 176.898 176.117 -0.028 0.000 1.005 28 I CA -0.615 60.670 61.300 -0.025 0.000 1.113 28 I CB 2.444 40.438 38.000 -0.010 0.000 1.289 28 I HN 0.621 nan 8.210 nan 0.000 0.436 29 L N 3.916 125.074 121.223 -0.108 0.000 2.109 29 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 29 L C 1.644 178.537 176.870 0.037 0.000 1.086 29 L CA 1.275 56.021 54.840 -0.157 0.000 0.760 29 L CB -0.429 41.235 42.059 -0.658 0.000 0.910 29 L HN 1.078 nan 8.230 nan 0.000 0.437 30 G N 0.199 109.010 108.800 0.018 0.000 2.136 30 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.242 30 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.242 30 G C 0.044 175.103 174.900 0.264 0.000 0.989 30 G CA 0.283 45.463 45.100 0.134 0.000 0.682 30 G HN 0.421 nan 8.290 nan 0.000 0.522 31 F N -1.856 118.108 119.950 0.024 0.000 2.770 31 F HA 0.807 5.334 4.527 -0.001 0.000 0.313 31 F C -0.490 175.331 175.800 0.036 0.000 1.154 31 F CA -0.851 57.165 58.000 0.027 0.000 0.923 31 F CB 0.691 39.702 39.000 0.018 0.000 1.301 31 F HN 0.175 nan 8.300 nan 0.000 0.449 32 S N 1.317 117.130 115.700 0.189 0.000 2.634 32 S HA 0.882 5.352 4.470 -0.000 0.000 0.296 32 S C -0.792 173.946 174.600 0.231 0.000 1.104 32 S CA -0.658 57.594 58.200 0.087 0.000 0.920 32 S CB 1.990 65.248 63.200 0.096 0.000 1.111 32 S HN 0.866 nan 8.310 nan 0.000 0.493 33 I N -1.649 119.036 120.570 0.191 0.000 3.002 33 I HA 1.039 5.209 4.170 -0.000 0.000 0.310 33 I C -0.115 176.209 176.117 0.345 0.000 1.087 33 I CA -1.033 60.423 61.300 0.262 0.000 1.017 33 I CB 2.018 40.133 38.000 0.190 0.000 1.226 33 I HN 0.713 nan 8.210 nan 0.000 0.443 34 G N 0.336 109.354 108.800 0.363 0.000 2.672 34 G HA2 0.769 4.729 3.960 -0.000 0.000 0.292 34 G HA3 0.769 4.729 3.960 -0.000 0.000 0.292 34 G C -0.544 174.576 174.900 0.368 0.000 1.375 34 G CA -0.576 44.728 45.100 0.340 0.000 0.890 34 G HN 1.536 nan 8.290 nan 0.000 0.476 35 G N -1.512 107.469 108.800 0.301 0.000 2.483 35 G HA2 0.617 4.577 3.960 -0.000 0.000 0.521 35 G HA3 0.617 4.577 3.960 -0.000 0.000 0.521 35 G C 0.258 175.326 174.900 0.280 0.000 1.278 35 G CA 0.694 45.964 45.100 0.282 0.000 0.965 35 G HN 2.908 nan 8.290 nan 0.000 0.504 36 G N -2.114 106.800 108.800 0.189 0.000 2.465 36 G HA2 0.430 4.390 3.960 -0.000 0.000 0.681 36 G HA3 0.430 4.390 3.960 -0.000 0.000 0.681 36 G C 0.819 175.780 174.900 0.102 0.000 1.340 36 G CA 0.276 45.462 45.100 0.144 0.000 0.884 36 G HN 2.303 nan 8.290 nan 0.000 0.650 37 I N -1.582 119.032 120.570 0.074 0.000 2.614 37 I HA 0.050 4.220 4.170 -0.000 0.000 0.258 37 I C 1.526 177.672 176.117 0.048 0.000 1.189 37 I CA 1.933 63.266 61.300 0.056 0.000 1.462 37 I CB -0.116 37.908 38.000 0.041 0.000 1.092 37 I HN 0.455 nan 8.210 nan 0.000 0.442 38 D N -0.103 120.329 120.400 0.053 0.000 2.363 38 D HA 0.046 4.686 4.640 -0.000 0.000 0.214 38 D C 0.523 176.843 176.300 0.034 0.000 1.093 38 D CA -0.038 53.986 54.000 0.040 0.000 0.837 38 D CB 0.062 40.885 40.800 0.038 0.000 0.948 38 D HN 0.402 nan 8.370 nan 0.000 0.507 39 Q N 0.475 120.301 119.800 0.042 0.000 2.248 39 Q HA 0.246 4.586 4.340 -0.000 0.000 0.263 39 Q C -0.605 175.408 176.000 0.021 0.000 1.007 39 Q CA -0.557 55.258 55.803 0.021 0.000 0.877 39 Q CB 1.681 30.430 28.738 0.020 0.000 1.315 39 Q HN 0.092 nan 8.270 nan 0.000 0.454 40 D N 1.732 122.134 120.400 0.004 0.000 2.325 40 D HA 0.139 4.779 4.640 -0.000 0.000 0.251 40 D C -1.718 174.586 176.300 0.008 0.000 1.196 40 D CA -1.768 52.234 54.000 0.003 0.000 0.866 40 D CB 1.252 42.047 40.800 -0.009 0.000 1.101 40 D HN 0.067 nan 8.370 nan 0.000 0.476 41 P HA -0.160 nan 4.420 nan 0.000 0.220 41 P C 1.222 178.517 177.300 -0.008 0.000 1.144 41 P CA 1.067 64.182 63.100 0.025 0.000 0.800 41 P CB 0.158 31.877 31.700 0.032 0.000 0.772 42 S N -1.349 114.340 115.700 -0.019 0.000 2.515 42 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 42 S C 1.700 176.270 174.600 -0.050 0.000 0.987 42 S CA 0.558 58.735 58.200 -0.039 0.000 0.936 42 S CB -0.929 62.252 63.200 -0.032 0.000 0.766 42 S HN 0.291 nan 8.310 nan 0.000 0.528 43 Q N 1.205 120.982 119.800 -0.039 0.000 2.432 43 Q HA 0.160 4.500 4.340 -0.000 0.000 0.205 43 Q C 0.519 176.488 176.000 -0.052 0.000 0.945 43 Q CA 0.324 56.100 55.803 -0.045 0.000 0.924 43 Q CB -0.156 28.558 28.738 -0.040 0.000 1.016 43 Q HN 0.735 nan 8.270 nan 0.000 0.503 44 N N 1.501 120.171 118.700 -0.050 0.000 2.469 44 N HA 0.116 4.856 4.740 -0.000 0.000 0.253 44 N C -1.973 173.421 175.510 -0.193 0.000 0.970 44 N CA -1.862 51.153 53.050 -0.058 0.000 0.940 44 N CB 1.265 39.775 38.487 0.038 0.000 1.128 44 N HN -0.161 nan 8.380 nan 0.000 0.503 45 P HA -0.088 nan 4.420 nan 0.000 0.228 45 P C 0.176 177.038 177.300 -0.729 0.000 1.151 45 P CA 0.897 63.653 63.100 -0.574 0.000 0.770 45 P CB 0.010 31.261 31.700 -0.748 0.000 0.786 46 F N 0.203 119.991 119.950 -0.270 0.000 2.695 46 F HA 0.109 4.637 4.527 0.001 0.000 0.303 46 F C 1.494 176.820 175.800 -0.790 0.000 1.091 46 F CA -0.342 57.352 58.000 -0.510 0.000 1.300 46 F CB -0.727 37.909 39.000 -0.607 0.000 1.071 46 F HN -0.161 nan 8.300 nan 0.000 0.578 47 S N 0.234 115.694 115.700 -0.400 0.000 2.549 47 S HA 0.065 4.535 4.470 -0.000 0.000 0.283 47 S C 1.068 175.602 174.600 -0.110 0.000 1.320 47 S CA -0.493 57.575 58.200 -0.220 0.000 1.058 47 S CB 1.015 64.196 63.200 -0.033 0.000 0.882 47 S HN 0.405 nan 8.310 nan 0.000 0.498 48 E N 1.840 122.032 120.200 -0.013 0.000 2.150 48 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 48 E C -0.010 176.594 176.600 0.007 0.000 0.985 48 E CA 1.442 57.850 56.400 0.013 0.000 0.814 48 E CB -0.056 29.682 29.700 0.063 0.000 0.752 48 E HN 0.978 nan 8.360 nan 0.000 0.466 49 D N -3.900 116.510 120.400 0.017 0.000 2.809 49 D HA 0.153 4.793 4.640 -0.000 0.000 0.336 49 D C 0.388 176.700 176.300 0.020 0.000 1.367 49 D CA -0.067 53.940 54.000 0.012 0.000 0.815 49 D CB 0.241 41.051 40.800 0.017 0.000 1.381 49 D HN -0.173 nan 8.370 nan 0.000 0.471 50 K N -0.765 119.643 120.400 0.014 0.000 2.360 50 K HA 0.005 4.325 4.320 -0.000 0.000 0.201 50 K C 1.663 178.280 176.600 0.028 0.000 1.046 50 K CA 2.230 58.527 56.287 0.017 0.000 0.940 50 K CB -1.411 31.095 32.500 0.010 0.000 0.748 50 K HN 0.678 nan 8.250 nan 0.000 0.465 51 T N -2.657 111.917 114.554 0.035 0.000 3.069 51 T HA 0.099 4.448 4.350 -0.000 0.000 0.252 51 T C 0.231 174.967 174.700 0.060 0.000 1.053 51 T CA 0.187 62.312 62.100 0.041 0.000 0.964 51 T CB 0.114 69.003 68.868 0.035 0.000 1.005 51 T HN 0.278 nan 8.240 nan 0.000 0.532 52 D N 1.970 122.416 120.400 0.077 0.000 2.422 52 D HA 0.208 4.848 4.640 -0.000 0.000 0.227 52 D C 0.611 176.999 176.300 0.147 0.000 1.190 52 D CA -0.297 53.777 54.000 0.124 0.000 0.905 52 D CB 0.779 41.672 40.800 0.154 0.000 1.034 52 D HN 0.098 nan 8.370 nan 0.000 0.507 53 K N 2.186 122.661 120.400 0.125 0.000 2.410 53 K HA 0.213 4.533 4.320 -0.000 0.000 0.200 53 K C 0.969 177.648 176.600 0.131 0.000 1.023 53 K CA -0.394 55.965 56.287 0.119 0.000 1.149 53 K CB 0.707 33.255 32.500 0.079 0.000 0.859 53 K HN 0.400 nan 8.250 nan 0.000 0.514 54 G N 1.380 110.273 108.800 0.154 0.000 2.667 54 G HA2 0.178 4.137 3.960 -0.000 0.000 0.250 54 G HA3 0.178 4.137 3.960 -0.000 0.000 0.250 54 G C -0.002 174.924 174.900 0.043 0.000 1.212 54 G CA -0.491 44.624 45.100 0.025 0.000 0.874 54 G HN 0.044 nan 8.290 nan 0.000 0.561 55 I N 0.551 121.056 120.570 -0.109 0.000 2.331 55 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 55 I C -0.738 175.276 176.117 -0.172 0.000 0.998 55 I CA -0.557 60.734 61.300 -0.016 0.000 1.267 55 I CB 0.627 38.616 38.000 -0.017 0.000 1.386 55 I HN 0.318 nan 8.210 nan 0.000 0.476 56 Y N 4.094 124.466 120.300 0.120 0.000 2.536 56 Y HA 0.414 4.963 4.550 -0.001 0.000 0.347 56 Y C 0.164 176.121 175.900 0.094 0.000 1.000 56 Y CA -0.951 57.200 58.100 0.086 0.000 1.051 56 Y CB 1.987 40.540 38.460 0.155 0.000 1.259 56 Y HN 0.157 nan 8.280 nan 0.000 0.468 57 V N 2.166 122.167 119.914 0.145 0.000 2.470 57 V HA 0.059 4.179 4.120 -0.000 0.000 0.276 57 V C 0.723 176.880 176.094 0.105 0.000 1.040 57 V CA 0.590 62.961 62.300 0.118 0.000 1.008 57 V CB 0.657 32.462 31.823 -0.029 0.000 0.990 57 V HN 1.068 nan 8.190 nan 0.000 0.477 58 T N 2.509 117.209 114.554 0.244 0.000 3.014 58 T HA 0.308 4.658 4.350 -0.000 0.000 0.250 58 T C 0.626 175.473 174.700 0.245 0.000 1.060 58 T CA -0.050 62.249 62.100 0.333 0.000 1.040 58 T CB 0.311 69.368 68.868 0.315 0.000 0.971 58 T HN 0.570 nan 8.240 nan 0.000 0.497 59 R N -0.146 120.472 120.500 0.196 0.000 2.643 59 R HA 0.699 5.038 4.340 -0.000 0.000 0.269 59 R C -2.165 174.238 176.300 0.173 0.000 1.037 59 R CA -0.822 55.373 56.100 0.159 0.000 0.894 59 R CB 2.740 33.123 30.300 0.137 0.000 1.238 59 R HN 0.020 nan 8.270 nan 0.000 0.459 60 V N 1.524 121.515 119.914 0.128 0.000 2.524 60 V HA 0.244 4.364 4.120 -0.000 0.000 0.297 60 V C -0.308 175.846 176.094 0.099 0.000 1.035 60 V CA -0.831 61.545 62.300 0.126 0.000 0.867 60 V CB 2.063 33.921 31.823 0.057 0.000 1.004 60 V HN 0.815 nan 8.190 nan 0.000 0.426 61 S N 3.481 119.249 115.700 0.113 0.000 2.525 61 S HA 0.090 4.560 4.470 -0.000 0.000 0.285 61 S C 0.265 174.902 174.600 0.061 0.000 1.283 61 S CA 0.019 58.267 58.200 0.080 0.000 1.072 61 S CB 0.294 63.542 63.200 0.079 0.000 0.867 61 S HN 0.832 nan 8.310 nan 0.000 0.492 62 E N 1.790 122.018 120.200 0.047 0.000 2.480 62 E HA 0.221 4.571 4.350 -0.000 0.000 0.258 62 E C 1.293 177.913 176.600 0.033 0.000 0.984 62 E CA 0.673 57.095 56.400 0.036 0.000 0.930 62 E CB -0.122 29.596 29.700 0.030 0.000 0.936 62 E HN 0.918 nan 8.360 nan 0.000 0.466 63 G N 2.980 111.797 108.800 0.029 0.000 2.189 63 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 63 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 63 G C 0.537 175.456 174.900 0.032 0.000 0.975 63 G CA 0.151 45.266 45.100 0.025 0.000 0.644 63 G HN 0.858 nan 8.290 nan 0.000 0.537 64 G N 0.158 108.984 108.800 0.043 0.000 2.621 64 G HA2 0.577 4.536 3.960 -0.000 0.000 0.271 64 G HA3 0.577 4.536 3.960 -0.000 0.000 0.271 64 G C -0.208 174.728 174.900 0.060 0.000 1.236 64 G CA -0.055 45.079 45.100 0.057 0.000 0.958 64 G HN 0.163 nan 8.290 nan 0.000 0.512 65 P HA -0.085 nan 4.420 nan 0.000 0.220 65 P C 1.642 178.984 177.300 0.069 0.000 1.148 65 P CA 1.602 64.750 63.100 0.079 0.000 0.803 65 P CB 0.215 31.981 31.700 0.110 0.000 0.782 66 A N 0.657 123.530 122.820 0.087 0.000 1.872 66 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 66 A C 2.427 179.994 177.584 -0.027 0.000 1.187 66 A CA 1.407 53.453 52.037 0.015 0.000 0.614 66 A CB -1.341 17.695 19.000 0.060 0.000 0.826 66 A HN 0.173 nan 8.150 nan 0.000 0.442 67 E N -0.239 119.966 120.200 0.008 0.000 2.077 67 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 67 E C 1.803 178.399 176.600 -0.008 0.000 0.989 67 E CA 1.335 57.733 56.400 -0.004 0.000 0.800 67 E CB -0.129 29.580 29.700 0.015 0.000 0.746 67 E HN 0.473 nan 8.360 nan 0.000 0.452 68 I N 1.081 121.654 120.570 0.005 0.000 2.286 68 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 68 I C 2.404 178.518 176.117 -0.005 0.000 1.115 68 I CA 1.220 62.522 61.300 0.004 0.000 1.392 68 I CB -1.375 36.634 38.000 0.014 0.000 1.065 68 I HN 0.123 nan 8.210 nan 0.000 0.418 69 A N -0.172 122.642 122.820 -0.010 0.000 2.206 69 A HA 0.284 4.604 4.320 -0.000 0.000 0.211 69 A C 1.889 179.448 177.584 -0.042 0.000 1.158 69 A CA 1.078 53.102 52.037 -0.021 0.000 0.761 69 A CB -0.537 18.450 19.000 -0.022 0.000 0.801 69 A HN 0.580 nan 8.150 nan 0.000 0.473 70 G N -1.865 106.906 108.800 -0.049 0.000 2.168 70 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.197 70 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.197 70 G C 0.038 174.886 174.900 -0.086 0.000 0.997 70 G CA -0.002 45.064 45.100 -0.057 0.000 0.658 70 G HN 0.366 nan 8.290 nan 0.000 0.513 71 L N 1.031 122.182 121.223 -0.120 0.000 2.367 71 L HA 0.417 4.757 4.340 -0.000 0.000 0.275 71 L C 0.440 177.232 176.870 -0.130 0.000 1.129 71 L CA 0.322 55.056 54.840 -0.177 0.000 0.839 71 L CB 0.956 42.831 42.059 -0.307 0.000 1.133 71 L HN 0.339 nan 8.230 nan 0.000 0.453 72 Q N 3.847 123.569 119.800 -0.130 0.000 2.365 72 Q HA 0.464 4.803 4.340 -0.000 0.000 0.269 72 Q C -0.646 175.271 176.000 -0.139 0.000 1.061 72 Q CA -0.918 54.823 55.803 -0.104 0.000 0.816 72 Q CB 3.037 31.724 28.738 -0.085 0.000 1.325 72 Q HN 0.539 nan 8.270 nan 0.000 0.446 73 I N 1.202 121.700 120.570 -0.119 0.000 2.775 73 I HA -0.048 4.121 4.170 -0.000 0.000 0.290 73 I C 1.250 177.096 176.117 -0.452 0.000 1.203 73 I CA 1.440 62.625 61.300 -0.191 0.000 1.433 73 I CB 0.126 38.096 38.000 -0.050 0.000 1.354 73 I HN 1.073 nan 8.210 nan 0.000 0.579 74 G N 3.809 112.072 108.800 -0.896 0.000 2.194 74 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.236 74 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.236 74 G C 0.004 174.707 174.900 -0.330 0.000 0.987 74 G CA -0.395 43.981 45.100 -1.208 0.000 0.635 74 G HN 0.598 nan 8.290 nan 0.000 0.520 75 D N 0.815 121.094 120.400 -0.202 0.000 2.414 75 D HA 0.396 5.036 4.640 -0.000 0.000 0.242 75 D C 0.547 176.816 176.300 -0.052 0.000 1.129 75 D CA 0.363 54.308 54.000 -0.091 0.000 0.885 75 D CB 0.973 41.695 40.800 -0.131 0.000 1.198 75 D HN 0.427 nan 8.370 nan 0.000 0.437 76 K N 2.492 122.819 120.400 -0.121 0.000 2.211 76 K HA 0.335 4.655 4.320 -0.000 0.000 0.275 76 K C -0.513 175.936 176.600 -0.252 0.000 1.024 76 K CA -0.547 55.498 56.287 -0.402 0.000 0.887 76 K CB 0.527 32.770 32.500 -0.429 0.000 1.084 76 K HN 0.384 nan 8.250 nan 0.000 0.463 77 I N 6.438 126.865 120.570 -0.238 0.000 2.312 77 I HA 0.040 4.210 4.170 -0.000 0.000 0.291 77 I C 1.177 177.226 176.117 -0.113 0.000 1.031 77 I CA -0.488 60.734 61.300 -0.129 0.000 1.293 77 I CB 1.238 39.202 38.000 -0.061 0.000 1.403 77 I HN 0.639 nan 8.210 nan 0.000 0.484 78 M N 4.100 123.651 119.600 -0.082 0.000 2.466 78 M HA 0.127 4.607 4.480 -0.000 0.000 0.265 78 M C 0.568 176.856 176.300 -0.020 0.000 1.122 78 M CA 1.015 56.281 55.300 -0.056 0.000 1.157 78 M CB -0.314 32.255 32.600 -0.051 0.000 1.352 78 M HN 0.619 nan 8.290 nan 0.000 0.464 79 Q N 0.185 119.978 119.800 -0.010 0.000 2.391 79 Q HA 0.524 4.864 4.340 -0.000 0.000 0.279 79 Q C -2.057 173.967 176.000 0.039 0.000 1.028 79 Q CA -0.386 55.430 55.803 0.021 0.000 0.836 79 Q CB 3.177 31.914 28.738 -0.002 0.000 1.414 79 Q HN 0.000 nan 8.270 nan 0.000 0.397 80 V N 4.210 124.182 119.914 0.096 0.000 2.482 80 V HA 0.319 4.439 4.120 -0.000 0.000 0.295 80 V C -0.444 175.750 176.094 0.167 0.000 1.026 80 V CA -0.726 61.647 62.300 0.122 0.000 0.856 80 V CB 1.519 33.428 31.823 0.142 0.000 1.001 80 V HN 0.989 nan 8.190 nan 0.000 0.424 81 N N 4.135 122.886 118.700 0.085 0.000 2.716 81 N HA -0.231 4.508 4.740 -0.000 0.000 0.250 81 N C 1.239 176.671 175.510 -0.129 0.000 1.033 81 N CA 1.781 54.854 53.050 0.037 0.000 0.727 81 N CB -0.923 37.644 38.487 0.132 0.000 0.950 81 N HN 1.519 nan 8.380 nan 0.000 0.541 82 G N -2.979 105.726 108.800 -0.157 0.000 2.217 82 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 82 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 82 G C -0.099 174.578 174.900 -0.370 0.000 0.990 82 G CA 0.215 45.123 45.100 -0.321 0.000 0.627 82 G HN 0.358 nan 8.290 nan 0.000 0.522 83 W N 1.905 123.195 121.300 -0.017 0.000 2.338 83 W HA 0.571 5.231 4.660 -0.000 0.000 0.307 83 W C 0.348 176.855 176.519 -0.020 0.000 1.167 83 W CA -0.887 56.448 57.345 -0.017 0.000 1.208 83 W CB 0.797 30.247 29.460 -0.016 0.000 1.228 83 W HN 0.073 nan 8.180 nan 0.000 0.499 84 D N 3.609 124.137 120.400 0.214 0.000 2.455 84 D HA -0.028 4.612 4.640 -0.000 0.000 0.241 84 D C 0.399 176.760 176.300 0.102 0.000 1.138 84 D CA 0.638 54.706 54.000 0.112 0.000 0.877 84 D CB 1.005 41.857 40.800 0.086 0.000 1.187 84 D HN 0.331 nan 8.370 nan 0.000 0.451 85 M N 2.815 122.447 119.600 0.052 0.000 2.416 85 M HA -0.015 4.465 4.480 -0.000 0.000 0.337 85 M C 1.638 177.938 176.300 0.000 0.000 1.074 85 M CA 0.027 55.343 55.300 0.026 0.000 0.968 85 M CB -0.093 32.514 32.600 0.013 0.000 1.472 85 M HN 0.458 nan 8.290 nan 0.000 0.539 86 T N -1.529 113.028 114.554 0.004 0.000 2.857 86 T HA 0.040 4.390 4.350 -0.000 0.000 0.266 86 T C 0.977 175.683 174.700 0.011 0.000 1.048 86 T CA 0.831 62.928 62.100 -0.004 0.000 1.139 86 T CB 0.212 69.080 68.868 0.000 0.000 0.874 86 T HN 0.167 nan 8.240 nan 0.000 0.455 87 M N 2.685 122.298 119.600 0.020 0.000 2.067 87 M HA 0.503 4.982 4.480 -0.000 0.000 0.214 87 M C -0.973 175.341 176.300 0.023 0.000 0.891 87 M CA -1.223 54.092 55.300 0.025 0.000 0.697 87 M CB 1.042 33.657 32.600 0.025 0.000 1.616 87 M HN 0.295 nan 8.290 nan 0.000 0.354 88 V N -0.769 119.158 119.914 0.022 0.000 3.130 88 V HA 0.897 5.017 4.120 -0.000 0.000 0.310 88 V C 0.214 176.323 176.094 0.024 0.000 1.158 88 V CA -0.834 61.474 62.300 0.013 0.000 1.029 88 V CB 1.513 33.334 31.823 -0.003 0.000 1.057 88 V HN 0.673 nan 8.190 nan 0.000 0.436 89 T N -1.585 112.980 114.554 0.019 0.000 2.828 89 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 89 T C 0.922 175.657 174.700 0.058 0.000 1.019 89 T CA 1.018 63.145 62.100 0.046 0.000 1.031 89 T CB 0.534 69.422 68.868 0.034 0.000 1.001 89 T HN 1.036 nan 8.240 nan 0.000 0.531 90 H N 0.214 119.291 119.070 0.012 0.000 2.352 90 H HA -0.092 4.464 4.556 0.000 0.000 0.299 90 H C 1.877 177.205 175.328 -0.001 0.000 1.097 90 H CA 2.486 58.544 56.048 0.016 0.000 1.311 90 H CB -0.378 29.397 29.762 0.022 0.000 1.377 90 H HN 0.881 nan 8.280 nan 0.000 0.504 91 D N -0.548 119.888 120.400 0.060 0.000 2.144 91 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 91 D C 2.074 178.330 176.300 -0.074 0.000 0.984 91 D CA 1.251 55.246 54.000 -0.008 0.000 0.834 91 D CB 0.005 40.816 40.800 0.018 0.000 0.955 91 D HN 0.542 nan 8.370 nan 0.000 0.465 92 Q N -0.375 119.384 119.800 -0.068 0.000 2.119 92 Q HA -0.056 4.283 4.340 -0.000 0.000 0.201 92 Q C 2.235 178.163 176.000 -0.120 0.000 0.972 92 Q CA 1.297 57.042 55.803 -0.097 0.000 0.847 92 Q CB -0.129 28.562 28.738 -0.077 0.000 0.903 92 Q HN 0.338 nan 8.270 nan 0.000 0.433 93 A N 1.277 124.022 122.820 -0.124 0.000 1.877 93 A HA -0.198 4.121 4.320 -0.000 0.000 0.216 93 A C 1.996 179.485 177.584 -0.159 0.000 1.186 93 A CA 1.311 53.270 52.037 -0.131 0.000 0.620 93 A CB -0.388 18.518 19.000 -0.157 0.000 0.822 93 A HN 0.195 nan 8.150 nan 0.000 0.443 94 R N -0.235 120.130 120.500 -0.226 0.000 2.091 94 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 94 R C 2.237 178.461 176.300 -0.127 0.000 1.136 94 R CA 1.719 57.706 56.100 -0.189 0.000 0.959 94 R CB -0.261 29.932 30.300 -0.178 0.000 0.856 94 R HN 0.520 nan 8.270 nan 0.000 0.437 95 K N -0.034 120.294 120.400 -0.121 0.000 2.026 95 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 95 K C 2.119 178.647 176.600 -0.120 0.000 1.048 95 K CA 0.977 57.194 56.287 -0.116 0.000 0.929 95 K CB -0.036 32.385 32.500 -0.132 0.000 0.713 95 K HN 0.015 nan 8.250 nan 0.000 0.439 96 R N 0.994 121.412 120.500 -0.136 0.000 2.127 96 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 96 R C 2.226 178.515 176.300 -0.018 0.000 1.134 96 R CA 1.132 57.169 56.100 -0.104 0.000 0.975 96 R CB -0.731 29.524 30.300 -0.075 0.000 0.865 96 R HN 0.276 nan 8.270 nan 0.000 0.447 97 L N 0.354 121.557 121.223 -0.034 0.000 2.240 97 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 97 L C 1.378 178.219 176.870 -0.047 0.000 1.106 97 L CA 1.341 56.171 54.840 -0.018 0.000 0.793 97 L CB -0.187 41.839 42.059 -0.055 0.000 0.927 97 L HN 0.197 nan 8.230 nan 0.000 0.446 98 T N -3.868 110.647 114.554 -0.065 0.000 3.275 98 T HA 0.178 4.528 4.350 -0.000 0.000 0.265 98 T C 0.422 175.095 174.700 -0.044 0.000 0.978 98 T CA -0.602 61.461 62.100 -0.063 0.000 0.923 98 T CB -0.056 68.766 68.868 -0.076 0.000 1.126 98 T HN -0.161 nan 8.240 nan 0.000 0.538 99 K N 1.956 122.338 120.400 -0.031 0.000 2.402 99 K HA 0.213 4.533 4.320 -0.000 0.000 0.285 99 K C 1.198 177.790 176.600 -0.014 0.000 1.054 99 K CA -0.244 56.030 56.287 -0.021 0.000 1.001 99 K CB 1.177 33.677 32.500 -0.001 0.000 0.946 99 K HN 0.179 nan 8.250 nan 0.000 0.473 100 R N 2.221 122.713 120.500 -0.014 0.000 2.152 100 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 100 R C 1.629 177.928 176.300 -0.001 0.000 1.117 100 R CA 2.019 58.114 56.100 -0.008 0.000 0.981 100 R CB -0.317 29.978 30.300 -0.008 0.000 0.870 100 R HN 0.637 nan 8.270 nan 0.000 0.451 101 S N -0.796 114.905 115.700 0.003 0.000 2.561 101 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 101 S C -0.060 174.544 174.600 0.007 0.000 0.977 101 S CA 0.098 58.303 58.200 0.009 0.000 0.926 101 S CB -0.111 63.098 63.200 0.014 0.000 0.769 101 S HN 0.360 nan 8.310 nan 0.000 0.533 102 E N 1.199 121.400 120.200 0.001 0.000 2.101 102 E HA 0.246 4.596 4.350 -0.000 0.000 0.260 102 E C -0.243 176.330 176.600 -0.044 0.000 0.897 102 E CA -0.242 56.151 56.400 -0.011 0.000 0.744 102 E CB 1.060 30.767 29.700 0.011 0.000 1.140 102 E HN 0.477 nan 8.360 nan 0.000 0.419 103 E N 1.009 121.161 120.200 -0.080 0.000 2.358 103 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 103 E C 0.216 176.601 176.600 -0.358 0.000 1.010 103 E CA 0.474 56.784 56.400 -0.151 0.000 0.856 103 E CB 0.509 30.151 29.700 -0.096 0.000 0.795 103 E HN 0.151 nan 8.360 nan 0.000 0.504 104 V N 1.269 121.014 119.914 -0.283 0.000 2.604 104 V HA 0.263 4.383 4.120 -0.000 0.000 0.305 104 V C -0.604 175.440 176.094 -0.083 0.000 1.043 104 V CA -0.890 61.255 62.300 -0.258 0.000 0.888 104 V CB 2.228 33.904 31.823 -0.244 0.000 0.995 104 V HN -0.155 nan 8.190 nan 0.000 0.429 105 V N 6.433 126.333 119.914 -0.022 0.000 2.350 105 V HA 0.534 4.654 4.120 -0.000 0.000 0.285 105 V C -0.071 176.042 176.094 0.033 0.000 1.014 105 V CA -0.516 61.808 62.300 0.040 0.000 0.831 105 V CB 1.316 33.205 31.823 0.110 0.000 1.000 105 V HN 0.901 nan 8.190 nan 0.000 0.433 106 R N 6.383 126.894 120.500 0.019 0.000 2.204 106 R HA 0.532 4.872 4.340 -0.000 0.000 0.341 106 R C -1.274 175.027 176.300 0.002 0.000 1.035 106 R CA -0.581 55.519 56.100 -0.000 0.000 0.887 106 R CB 1.007 31.299 30.300 -0.014 0.000 1.114 106 R HN 0.484 nan 8.270 nan 0.000 0.473 107 L N 3.618 124.831 121.223 -0.016 0.000 2.334 107 L HA 0.451 4.790 4.340 -0.000 0.000 0.275 107 L C -0.168 176.675 176.870 -0.045 0.000 1.036 107 L CA -0.364 54.459 54.840 -0.028 0.000 0.807 107 L CB 1.175 43.194 42.059 -0.068 0.000 1.231 107 L HN 0.424 nan 8.230 nan 0.000 0.438 108 L N 3.733 124.930 121.223 -0.042 0.000 2.298 108 L HA 0.713 5.053 4.340 -0.000 0.000 0.284 108 L C -0.420 176.413 176.870 -0.062 0.000 1.013 108 L CA -0.749 54.062 54.840 -0.048 0.000 0.824 108 L CB 1.618 43.654 42.059 -0.039 0.000 1.221 108 L HN 0.482 nan 8.230 nan 0.000 0.418 109 V N 0.198 120.069 119.914 -0.071 0.000 3.126 109 V HA 0.839 4.959 4.120 -0.000 0.000 0.314 109 V C -0.602 175.450 176.094 -0.070 0.000 1.138 109 V CA -0.426 61.822 62.300 -0.086 0.000 1.034 109 V CB 2.235 33.992 31.823 -0.110 0.000 1.075 109 V HN 0.690 nan 8.190 nan 0.000 0.442 110 T N 1.265 115.777 114.554 -0.070 0.000 2.900 110 T HA 0.795 5.145 4.350 -0.000 0.000 0.303 110 T C -1.032 173.650 174.700 -0.030 0.000 1.142 110 T CA -0.581 61.493 62.100 -0.045 0.000 1.007 110 T CB 1.713 70.560 68.868 -0.034 0.000 1.156 110 T HN 1.401 nan 8.240 nan 0.000 0.490 111 R N 2.428 122.919 120.500 -0.014 0.000 2.710 111 R HA 0.489 4.829 4.340 -0.000 0.000 0.270 111 R C 0.363 176.668 176.300 0.010 0.000 1.021 111 R CA -0.820 55.281 56.100 0.001 0.000 0.889 111 R CB 0.887 31.174 30.300 -0.020 0.000 1.243 111 R HN 0.498 nan 8.270 nan 0.000 0.464 112 Q N 1.222 121.036 119.800 0.022 0.000 2.077 112 Q HA -0.177 4.162 4.340 -0.000 0.000 0.206 112 Q C 1.593 177.599 176.000 0.011 0.000 0.989 112 Q CA 3.160 58.976 55.803 0.022 0.000 0.853 112 Q CB -0.298 28.457 28.738 0.029 0.000 0.907 112 Q HN 0.803 nan 8.270 nan 0.000 0.418 113 S N -0.698 115.005 115.700 0.005 0.000 2.465 113 S HA -0.125 4.345 4.470 -0.000 0.000 0.241 113 S C 1.837 176.435 174.600 -0.003 0.000 1.000 113 S CA 1.097 59.297 58.200 0.001 0.000 0.964 113 S CB -0.448 62.751 63.200 -0.002 0.000 0.763 113 S HN 0.453 nan 8.310 nan 0.000 0.512 114 L N 0.556 121.776 121.223 -0.006 0.000 2.313 114 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 114 L C 2.625 179.491 176.870 -0.006 0.000 1.119 114 L CA 0.577 55.411 54.840 -0.009 0.000 0.809 114 L CB -0.430 41.620 42.059 -0.014 0.000 0.933 114 L HN 0.281 nan 8.230 nan 0.000 0.449 115 Q N 0.928 120.727 119.800 -0.001 0.000 2.234 115 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 115 Q C 1.925 177.925 176.000 -0.000 0.000 0.980 115 Q CA 1.275 57.079 55.803 0.000 0.000 0.869 115 Q CB -0.390 28.351 28.738 0.005 0.000 0.912 115 Q HN 0.636 nan 8.270 nan 0.000 0.436 116 K N -0.358 120.042 120.400 -0.000 0.000 2.366 116 K HA 0.213 4.533 4.320 -0.000 0.000 0.198 116 K C 1.910 178.508 176.600 -0.002 0.000 1.044 116 K CA 0.831 57.118 56.287 -0.001 0.000 0.973 116 K CB -0.143 32.357 32.500 0.000 0.000 0.767 116 K HN 0.038 nan 8.250 nan 0.000 0.475 117 A N 1.941 124.758 122.820 -0.004 0.000 1.986 117 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 117 A C 2.342 179.923 177.584 -0.005 0.000 1.171 117 A CA 1.559 53.593 52.037 -0.006 0.000 0.640 117 A CB -0.692 18.303 19.000 -0.008 0.000 0.811 117 A HN 0.147 nan 8.150 nan 0.000 0.451 118 V N -0.403 119.508 119.914 -0.004 0.000 2.453 118 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 118 V C 2.636 178.729 176.094 -0.003 0.000 1.048 118 V CA 2.046 64.343 62.300 -0.004 0.000 1.049 118 V CB -0.725 31.096 31.823 -0.003 0.000 0.672 118 V HN 0.719 nan 8.190 nan 0.000 0.457 119 Q N -0.024 119.775 119.800 -0.002 0.000 2.020 119 Q HA -0.277 4.062 4.340 -0.000 0.000 0.202 119 Q C 2.388 178.387 176.000 -0.002 0.000 0.982 119 Q CA 2.123 57.925 55.803 -0.001 0.000 0.838 119 Q CB -0.127 28.611 28.738 -0.000 0.000 0.899 119 Q HN 0.698 nan 8.270 nan 0.000 0.423 120 Q N -0.019 119.780 119.800 -0.002 0.000 2.181 120 Q HA -0.168 4.172 4.340 -0.000 0.000 0.205 120 Q C 2.208 178.206 176.000 -0.003 0.000 0.980 120 Q CA 1.719 57.520 55.803 -0.003 0.000 0.862 120 Q CB -0.204 28.533 28.738 -0.003 0.000 0.905 120 Q HN 0.452 nan 8.270 nan 0.000 0.429 121 S N 0.398 116.096 115.700 -0.004 0.000 2.382 121 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 121 S C 1.901 176.499 174.600 -0.003 0.000 1.027 121 S CA 1.101 59.299 58.200 -0.004 0.000 0.991 121 S CB -0.212 62.985 63.200 -0.005 0.000 0.823 121 S HN 0.304 nan 8.310 nan 0.000 0.469 122 M N 1.707 121.305 119.600 -0.003 0.000 2.506 122 M HA 0.369 4.849 4.480 -0.000 0.000 0.260 122 M C 0.814 177.113 176.300 -0.002 0.000 1.104 122 M CA 0.932 56.231 55.300 -0.002 0.000 1.112 122 M CB 0.022 32.621 32.600 -0.002 0.000 1.401 122 M HN 0.590 nan 8.290 nan 0.000 0.473 123 L N 0.000 121.222 121.223 -0.002 0.000 2.949 123 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 123 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 123 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502