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 2vhn_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE VL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.120 176.117 0.005 0.000 1.063 2 I CA 0.000 61.351 61.300 0.084 0.000 1.566 2 I CB 0.000 38.051 38.000 0.085 0.000 1.214 3 Q N 2.870 122.676 119.800 0.010 0.000 3.185 3 Q HA -0.117 4.223 4.340 -0.000 0.000 0.034 3 Q C -0.545 175.432 176.000 -0.037 0.000 1.683 3 Q CA 1.030 56.791 55.803 -0.070 0.000 0.263 3 Q CB 0.262 28.843 28.738 -0.261 0.000 0.583 3 Q HN 0.776 nan 8.270 nan 0.000 0.322 4 E N 3.238 123.428 120.200 -0.016 0.000 2.570 4 E HA -0.210 4.140 4.350 -0.000 0.000 0.274 4 E C 0.341 176.924 176.600 -0.028 0.000 1.073 4 E CA 1.042 57.434 56.400 -0.014 0.000 1.005 4 E CB 0.229 29.923 29.700 -0.009 0.000 1.008 4 E HN 0.611 nan 8.360 nan 0.000 0.460 5 Q N -0.931 118.857 119.800 -0.020 0.000 0.833 5 Q HA -0.243 4.097 4.340 -0.000 0.000 0.346 5 Q C -0.499 175.487 176.000 -0.023 0.000 1.057 5 Q CA 1.451 57.241 55.803 -0.021 0.000 0.455 5 Q CB -1.680 27.042 28.738 -0.027 0.000 5.217 5 Q HN 0.888 nan 8.270 nan 0.000 0.410 6 T N -0.429 114.110 114.554 -0.025 0.000 1.117 6 T HA -0.086 4.264 4.350 -0.000 0.000 0.715 6 T C -0.157 174.535 174.700 -0.013 0.000 0.976 6 T CA 0.478 62.564 62.100 -0.023 0.000 3.779 6 T CB -0.593 68.257 68.868 -0.029 0.000 2.152 6 T HN 0.413 nan 8.240 nan 0.000 0.403 7 M N 4.086 123.680 119.600 -0.011 0.000 2.201 7 M HA 0.292 4.772 4.480 -0.000 0.000 0.345 7 M C 0.395 176.692 176.300 -0.006 0.000 1.352 7 M CA 0.042 55.338 55.300 -0.007 0.000 1.218 7 M CB -0.230 32.367 32.600 -0.005 0.000 1.512 7 M HN 0.487 nan 8.290 nan 0.000 0.447 8 L N 3.608 124.827 121.223 -0.007 0.000 2.326 8 L HA 0.280 4.620 4.340 -0.000 0.000 0.278 8 L C 0.340 177.202 176.870 -0.013 0.000 1.092 8 L CA -0.583 54.251 54.840 -0.009 0.000 0.810 8 L CB 0.415 42.467 42.059 -0.011 0.000 1.153 8 L HN 0.527 nan 8.230 nan 0.000 0.439 9 N N 0.614 119.305 118.700 -0.015 0.000 2.524 9 N HA 0.336 5.076 4.740 -0.000 0.000 0.283 9 N C -0.670 174.819 175.510 -0.035 0.000 1.142 9 N CA -0.579 52.462 53.050 -0.016 0.000 0.984 9 N CB 1.338 39.821 38.487 -0.007 0.000 1.155 9 N HN 0.390 nan 8.380 nan 0.000 0.467 10 V N -0.968 118.925 119.914 -0.036 0.000 2.508 10 V HA 0.516 4.636 4.120 -0.000 0.000 0.281 10 V C 0.915 176.934 176.094 -0.126 0.000 1.041 10 V CA -0.511 61.744 62.300 -0.076 0.000 1.016 10 V CB 0.530 32.313 31.823 -0.068 0.000 0.984 10 V HN 0.748 nan 8.190 nan 0.000 0.478 11 A N 2.873 125.581 122.820 -0.187 0.000 2.267 11 A HA 0.248 4.568 4.320 -0.000 0.000 0.213 11 A C 0.851 178.121 177.584 -0.523 0.000 1.192 11 A CA 0.505 52.383 52.037 -0.266 0.000 0.851 11 A CB -0.472 18.407 19.000 -0.202 0.000 0.881 11 A HN 1.021 nan 8.150 nan 0.000 0.494 12 D N -0.161 119.956 120.400 -0.471 0.000 2.541 12 D HA 0.338 4.978 4.640 -0.000 0.000 0.276 12 D C -0.236 175.687 176.300 -0.629 0.000 1.190 12 D CA -0.458 53.208 54.000 -0.558 0.000 1.095 12 D CB -0.190 40.445 40.800 -0.274 0.000 1.173 12 D HN 0.220 nan 8.370 nan 0.000 0.604 13 N N -1.883 116.624 118.700 -0.322 0.000 2.531 13 N HA 0.475 5.215 4.740 -0.000 0.000 0.290 13 N C -0.971 174.524 175.510 -0.025 0.000 1.257 13 N CA -0.703 52.306 53.050 -0.068 0.000 0.863 13 N CB 1.141 39.696 38.487 0.114 0.000 1.320 13 N HN 0.561 nan 8.380 nan 0.000 0.538 14 S N -2.188 113.529 115.700 0.028 0.000 3.152 14 S HA 0.128 4.598 4.470 -0.000 0.000 0.857 14 S C 0.817 175.419 174.600 0.003 0.000 1.044 14 S CA 1.122 59.331 58.200 0.016 0.000 1.231 14 S CB -1.442 61.761 63.200 0.005 0.000 0.871 14 S HN 2.296 nan 8.310 nan 0.000 0.252 15 G N 2.180 110.986 108.800 0.009 0.000 2.203 15 G HA2 0.024 3.984 3.960 -0.000 0.000 0.263 15 G HA3 0.024 3.984 3.960 -0.000 0.000 0.263 15 G C 0.877 175.781 174.900 0.006 0.000 1.012 15 G CA 1.075 46.178 45.100 0.004 0.000 0.749 15 G HN 2.149 nan 8.290 nan 0.000 0.512 16 A N -0.405 122.427 122.820 0.020 0.000 2.264 16 A HA 0.587 4.907 4.320 -0.000 0.000 0.291 16 A C 1.425 179.024 177.584 0.024 0.000 1.253 16 A CA 1.421 53.476 52.037 0.031 0.000 0.865 16 A CB -0.003 19.044 19.000 0.078 0.000 1.129 16 A HN 1.452 nan 8.150 nan 0.000 0.513 17 R N -1.955 118.566 120.500 0.034 0.000 3.407 17 R HA -0.166 4.174 4.340 -0.000 0.000 0.637 17 R C 0.080 176.386 176.300 0.010 0.000 0.244 17 R CA 1.273 57.386 56.100 0.023 0.000 1.958 17 R CB -0.394 29.917 30.300 0.019 0.000 0.865 17 R HN 1.044 nan 8.270 nan 0.000 0.624 18 R N 0.074 120.578 120.500 0.007 0.000 2.705 18 R HA 0.178 4.518 4.340 -0.000 0.000 0.264 18 R C 0.663 176.961 176.300 -0.002 0.000 0.988 18 R CA 0.345 56.445 56.100 0.001 0.000 1.103 18 R CB -0.018 30.283 30.300 0.001 0.000 0.950 18 R HN 0.472 nan 8.270 nan 0.000 0.427 19 V N -1.354 118.557 119.914 -0.006 0.000 3.084 19 V HA 0.764 4.884 4.120 -0.000 0.000 0.311 19 V C -0.458 175.632 176.094 -0.006 0.000 1.311 19 V CA -1.386 60.911 62.300 -0.006 0.000 1.062 19 V CB 1.859 33.677 31.823 -0.008 0.000 1.113 19 V HN 1.004 nan 8.190 nan 0.000 0.468 20 M N 0.528 120.124 119.600 -0.006 0.000 2.470 20 M HA 0.763 5.243 4.480 -0.000 0.000 0.285 20 M C -0.472 175.825 176.300 -0.005 0.000 1.213 20 M CA -0.264 55.033 55.300 -0.006 0.000 0.901 20 M CB 1.449 34.045 32.600 -0.007 0.000 1.718 20 M HN 1.066 nan 8.290 nan 0.000 0.469 21 C N 3.218 122.516 119.300 -0.004 0.000 2.775 21 C HA 0.447 4.907 4.460 -0.000 0.000 0.391 21 C C 1.431 176.420 174.990 -0.001 0.000 1.295 21 C CA 0.546 59.564 59.018 -0.000 0.000 2.119 21 C CB -0.151 27.590 27.740 0.001 0.000 2.705 21 C HN 1.068 nan 8.230 nan 0.000 0.710 22 I N -0.453 120.118 120.570 0.002 0.000 4.922 22 I HA 0.519 4.689 4.170 -0.000 0.000 0.331 22 I C -0.356 175.762 176.117 0.002 0.000 1.260 22 I CA -0.091 61.209 61.300 0.000 0.000 1.366 22 I CB -0.047 37.953 38.000 0.000 0.000 1.386 22 I HN 0.584 nan 8.210 nan 0.000 0.483 23 K N 1.047 121.452 120.400 0.007 0.000 2.600 23 K HA 0.447 4.767 4.320 -0.000 0.000 0.262 23 K C -1.607 175.006 176.600 0.021 0.000 0.935 23 K CA -0.382 55.911 56.287 0.010 0.000 0.866 23 K CB 2.129 34.631 32.500 0.004 0.000 1.354 23 K HN -0.032 nan 8.250 nan 0.000 0.419 24 V N 4.686 124.619 119.914 0.031 0.000 2.353 24 V HA 0.392 4.512 4.120 -0.000 0.000 0.264 24 V C 0.052 176.170 176.094 0.040 0.000 1.049 24 V CA -0.738 61.589 62.300 0.046 0.000 0.896 24 V CB 0.421 32.287 31.823 0.072 0.000 1.025 24 V HN 0.574 nan 8.190 nan 0.000 0.475 25 L N 4.843 126.089 121.223 0.037 0.000 2.361 25 L HA 0.672 5.012 4.340 -0.000 0.000 0.278 25 L C 0.977 177.869 176.870 0.036 0.000 1.113 25 L CA 0.720 55.580 54.840 0.032 0.000 0.849 25 L CB 0.943 43.021 42.059 0.031 0.000 1.155 25 L HN 0.970 nan 8.230 nan 0.000 0.452 26 G N 1.900 110.718 108.800 0.030 0.000 2.511 26 G HA2 0.386 4.346 3.960 -0.000 0.000 0.230 26 G HA3 0.386 4.346 3.960 -0.000 0.000 0.230 26 G C -0.074 174.843 174.900 0.029 0.000 1.264 26 G CA -0.432 44.685 45.100 0.029 0.000 0.866 26 G HN 1.088 nan 8.290 nan 0.000 0.523 27 G N -0.125 108.691 108.800 0.028 0.000 3.400 27 G HA2 0.422 4.382 3.960 -0.000 0.000 0.679 27 G HA3 0.422 4.382 3.960 -0.000 0.000 0.679 27 G C 0.182 175.110 174.900 0.047 0.000 1.239 27 G CA 0.037 45.156 45.100 0.032 0.000 1.049 27 G HN 1.678 nan 8.290 nan 0.000 0.539 28 S N 3.234 118.962 115.700 0.047 0.000 3.332 28 S HA 0.062 4.532 4.470 -0.000 0.000 0.395 28 S C 1.222 175.909 174.600 0.145 0.000 1.180 28 S CA 1.245 59.484 58.200 0.065 0.000 0.985 28 S CB -0.017 63.225 63.200 0.070 0.000 0.694 28 S HN 1.481 nan 8.310 nan 0.000 0.502 29 H N -0.630 118.451 119.070 0.018 0.000 3.080 29 H HA -0.147 4.409 4.556 -0.000 0.000 0.254 29 H C 0.903 176.248 175.328 0.029 0.000 1.179 29 H CA 1.241 57.303 56.048 0.023 0.000 1.144 29 H CB -0.609 29.163 29.762 0.018 0.000 1.261 29 H HN 0.727 nan 8.280 nan 0.000 0.333 30 R N 0.650 121.225 120.500 0.125 0.000 2.817 30 R HA -0.007 4.333 4.340 -0.000 0.000 0.264 30 R C 1.120 177.499 176.300 0.131 0.000 1.009 30 R CA 0.273 56.432 56.100 0.098 0.000 1.133 30 R CB 0.601 30.941 30.300 0.067 0.000 1.013 30 R HN 0.113 nan 8.270 nan 0.000 0.453 31 R N 1.490 122.062 120.500 0.120 0.000 1.730 31 R HA 0.167 4.507 4.340 -0.000 0.000 0.132 31 R C -0.207 176.353 176.300 0.433 0.000 2.109 31 R CA 0.547 56.803 56.100 0.260 0.000 1.772 31 R CB -0.758 29.539 30.300 -0.005 0.000 1.311 31 R HN 0.500 nan 8.270 nan 0.000 0.482 32 Y N -0.252 120.064 120.300 0.026 0.000 2.387 32 Y HA 0.726 5.276 4.550 -0.000 0.000 0.330 32 Y C 0.215 176.128 175.900 0.022 0.000 1.133 32 Y CA -2.643 55.470 58.100 0.022 0.000 1.152 32 Y CB 0.328 38.799 38.460 0.018 0.000 1.215 32 Y HN 0.311 nan 8.280 nan 0.000 0.466 33 A N 0.758 123.690 122.820 0.185 0.000 2.312 33 A HA 0.869 5.189 4.320 -0.000 0.000 0.328 33 A C 0.204 177.845 177.584 0.096 0.000 1.158 33 A CA -0.094 52.007 52.037 0.107 0.000 0.821 33 A CB 0.577 19.625 19.000 0.080 0.000 1.170 33 A HN 1.003 nan 8.150 nan 0.000 0.490 34 G N -0.720 108.121 108.800 0.068 0.000 2.571 34 G HA2 0.560 4.520 3.960 -0.000 0.000 0.304 34 G HA3 0.560 4.520 3.960 -0.000 0.000 0.304 34 G C 0.059 174.984 174.900 0.042 0.000 1.314 34 G CA -0.039 45.095 45.100 0.058 0.000 0.975 34 G HN 1.779 nan 8.290 nan 0.000 0.485 35 V N -0.673 119.266 119.914 0.042 0.000 5.199 35 V HA 0.095 4.215 4.120 -0.000 0.000 0.173 35 V C 1.413 177.512 176.094 0.008 0.000 0.728 35 V CA 1.243 63.563 62.300 0.033 0.000 0.629 35 V CB -1.745 30.110 31.823 0.053 0.000 0.333 35 V HN 2.269 nan 8.190 nan 0.000 0.429 36 G N -1.157 107.637 108.800 -0.009 0.000 3.034 36 G HA2 0.025 3.985 3.960 -0.000 0.000 0.222 36 G HA3 0.025 3.985 3.960 -0.000 0.000 0.222 36 G C -0.472 174.467 174.900 0.066 0.000 0.980 36 G CA -0.066 45.025 45.100 -0.015 0.000 1.008 36 G HN 0.549 nan 8.290 nan 0.000 0.632 37 D N 0.516 120.949 120.400 0.054 0.000 2.414 37 D HA 0.537 5.177 4.640 -0.000 0.000 0.241 37 D C 0.641 177.002 176.300 0.102 0.000 1.008 37 D CA -0.469 53.588 54.000 0.095 0.000 1.001 37 D CB 1.770 42.612 40.800 0.071 0.000 1.277 37 D HN 0.182 nan 8.370 nan 0.000 0.538 38 I N 0.582 121.222 120.570 0.117 0.000 2.325 38 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 38 I C 0.056 176.211 176.117 0.063 0.000 1.019 38 I CA -0.374 60.987 61.300 0.101 0.000 1.302 38 I CB 0.497 38.560 38.000 0.104 0.000 1.401 38 I HN 0.113 nan 8.210 nan 0.000 0.485 39 I N 5.417 126.016 120.570 0.048 0.000 3.204 39 I HA 0.495 4.665 4.170 -0.000 0.000 0.313 39 I C -0.036 176.098 176.117 0.029 0.000 1.082 39 I CA -1.322 59.999 61.300 0.035 0.000 1.033 39 I CB 1.643 39.657 38.000 0.025 0.000 1.304 39 I HN 0.615 nan 8.210 nan 0.000 0.536 40 K N 2.312 122.725 120.400 0.021 0.000 2.259 40 K HA 0.658 4.978 4.320 -0.000 0.000 0.252 40 K C -1.527 175.079 176.600 0.009 0.000 0.936 40 K CA -0.341 55.955 56.287 0.015 0.000 0.810 40 K CB 1.345 33.853 32.500 0.013 0.000 1.143 40 K HN 0.402 nan 8.250 nan 0.000 0.427 41 I N 1.609 122.183 120.570 0.006 0.000 2.647 41 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 41 I C -1.337 174.781 176.117 0.001 0.000 1.078 41 I CA -0.018 61.284 61.300 0.002 0.000 1.048 41 I CB 2.600 40.600 38.000 -0.000 0.000 1.239 41 I HN 0.611 nan 8.210 nan 0.000 0.421 42 T N 7.839 122.392 114.554 -0.001 0.000 2.809 42 T HA 0.459 4.809 4.350 -0.000 0.000 0.296 42 T C -0.331 174.368 174.700 -0.002 0.000 1.015 42 T CA -0.267 61.832 62.100 -0.001 0.000 0.954 42 T CB 0.163 69.030 68.868 -0.002 0.000 0.950 42 T HN 0.263 nan 8.240 nan 0.000 0.450 43 I N 4.353 124.922 120.570 -0.002 0.000 2.671 43 I HA 0.086 4.256 4.170 -0.000 0.000 0.285 43 I C 1.078 177.194 176.117 -0.001 0.000 1.148 43 I CA 0.447 61.746 61.300 -0.002 0.000 1.386 43 I CB 0.091 38.090 38.000 -0.001 0.000 1.406 43 I HN 0.487 nan 8.210 nan 0.000 0.540 44 K N 4.778 125.177 120.400 -0.001 0.000 2.896 44 K HA 0.195 4.515 4.320 -0.000 0.000 0.210 44 K C 0.385 176.985 176.600 0.000 0.000 1.116 44 K CA 0.142 56.428 56.287 -0.001 0.000 1.050 44 K CB 0.546 33.045 32.500 -0.002 0.000 0.812 44 K HN 0.630 nan 8.250 nan 0.000 0.462 45 E N -0.224 119.977 120.200 0.001 0.000 3.182 45 E HA 0.276 4.626 4.350 -0.000 0.000 0.283 45 E C -1.438 175.165 176.600 0.005 0.000 1.167 45 E CA 0.891 57.293 56.400 0.003 0.000 2.016 45 E CB 0.393 30.096 29.700 0.005 0.000 2.094 45 E HN 0.179 nan 8.360 nan 0.000 1.000 46 A N 0.599 123.422 122.820 0.006 0.000 2.435 46 A HA -0.035 4.285 4.320 -0.000 0.000 0.686 46 A C 0.164 177.755 177.584 0.011 0.000 0.138 46 A CA 0.820 52.861 52.037 0.008 0.000 0.025 46 A CB -2.031 16.972 19.000 0.006 0.000 3.974 46 A HN 0.623 nan 8.150 nan 0.000 0.548 47 I N -0.004 120.574 120.570 0.014 0.000 2.947 47 I HA 0.637 4.807 4.170 -0.000 0.000 0.314 47 I C -0.955 175.170 176.117 0.013 0.000 1.028 47 I CA -2.463 58.847 61.300 0.016 0.000 1.077 47 I CB 0.221 38.236 38.000 0.025 0.000 1.274 47 I HN 0.452 nan 8.210 nan 0.000 0.485 48 P HA -0.218 nan 4.420 nan 0.000 0.218 48 P C 0.659 177.965 177.300 0.009 0.000 1.132 48 P CA 1.868 64.973 63.100 0.009 0.000 0.968 48 P CB 0.071 31.776 31.700 0.008 0.000 0.783 49 R N -2.160 118.347 120.500 0.011 0.000 2.647 49 R HA 0.649 4.989 4.340 -0.000 0.000 0.124 49 R C 0.299 176.606 176.300 0.012 0.000 1.294 49 R CA 0.395 56.501 56.100 0.011 0.000 1.060 49 R CB -0.745 29.561 30.300 0.011 0.000 1.282 49 R HN 0.287 nan 8.270 nan 0.000 0.430 50 G N 1.243 110.050 108.800 0.013 0.000 2.797 50 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 50 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 50 G C -0.908 173.997 174.900 0.009 0.000 1.452 50 G CA -0.430 44.678 45.100 0.013 0.000 0.986 50 G HN 0.218 nan 8.290 nan 0.000 0.595 51 K N 0.745 121.149 120.400 0.007 0.000 2.737 51 K HA 0.421 4.741 4.320 -0.000 0.000 0.251 51 K C 0.252 176.854 176.600 0.003 0.000 1.280 51 K CA 0.176 56.466 56.287 0.005 0.000 1.219 51 K CB -0.210 32.293 32.500 0.004 0.000 1.587 51 K HN 0.730 nan 8.250 nan 0.000 0.279 52 V N 1.187 121.104 119.914 0.004 0.000 3.077 52 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 52 V C -0.587 175.509 176.094 0.003 0.000 1.276 52 V CA -1.273 61.028 62.300 0.002 0.000 0.993 52 V CB 2.794 34.617 31.823 0.001 0.000 1.076 52 V HN 0.428 nan 8.190 nan 0.000 0.434 53 K N 2.213 122.614 120.400 0.002 0.000 2.607 53 K HA 0.391 4.711 4.320 -0.000 0.000 0.287 53 K C -1.431 175.170 176.600 0.002 0.000 0.996 53 K CA -0.889 55.400 56.287 0.003 0.000 0.876 53 K CB 2.029 34.531 32.500 0.003 0.000 1.496 53 K HN 0.596 nan 8.250 nan 0.000 0.415 54 K N 1.305 121.706 120.400 0.002 0.000 2.366 54 K HA 0.224 4.544 4.320 -0.000 0.000 0.279 54 K C 0.665 177.265 176.600 0.001 0.000 1.098 54 K CA 0.937 57.225 56.287 0.001 0.000 1.087 54 K CB -0.475 32.026 32.500 0.001 0.000 0.901 54 K HN 0.966 nan 8.250 nan 0.000 0.463 55 G N 2.693 111.493 108.800 0.000 0.000 3.134 55 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.195 55 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.195 55 G C -0.555 174.345 174.900 0.000 0.000 1.054 55 G CA -0.502 44.598 45.100 0.000 0.000 0.828 55 G HN 0.596 nan 8.290 nan 0.000 0.462 56 D N 0.848 121.248 120.400 0.000 0.000 2.478 56 D HA 0.350 4.990 4.640 -0.000 0.000 0.234 56 D C 0.509 176.809 176.300 0.000 0.000 1.154 56 D CA 0.839 54.839 54.000 0.001 0.000 0.874 56 D CB 1.777 42.578 40.800 0.001 0.000 1.198 56 D HN 0.353 nan 8.370 nan 0.000 0.455 57 V N 2.882 122.797 119.914 0.001 0.000 2.320 57 V HA 0.175 4.295 4.120 -0.000 0.000 0.257 57 V C 0.703 176.799 176.094 0.003 0.000 0.996 57 V CA -0.464 61.837 62.300 0.001 0.000 0.928 57 V CB -0.225 31.598 31.823 0.001 0.000 1.169 57 V HN 0.312 nan 8.190 nan 0.000 0.475 58 L N 1.300 122.525 121.223 0.003 0.000 2.895 58 L HA 0.604 4.944 4.340 -0.000 0.000 0.168 58 L C 0.473 177.348 176.870 0.009 0.000 1.252 58 L CA -0.738 54.106 54.840 0.005 0.000 1.305 58 L CB 0.270 42.331 42.059 0.004 0.000 2.208 58 L HN 0.438 nan 8.230 nan 0.000 0.503 59 K N -0.639 119.768 120.400 0.013 0.000 2.469 59 K HA 0.857 5.177 4.320 -0.000 0.000 0.254 59 K C -1.224 175.390 176.600 0.024 0.000 0.939 59 K CA -0.847 55.452 56.287 0.020 0.000 0.812 59 K CB 2.364 34.880 32.500 0.026 0.000 1.301 59 K HN 0.566 nan 8.250 nan 0.000 0.433 60 A N 1.059 123.894 122.820 0.024 0.000 2.475 60 A HA 0.844 5.164 4.320 -0.000 0.000 0.281 60 A C -0.946 176.656 177.584 0.030 0.000 1.263 60 A CA -0.592 51.456 52.037 0.018 0.000 0.776 60 A CB 1.498 20.495 19.000 -0.006 0.000 1.347 60 A HN 0.813 nan 8.150 nan 0.000 0.443 61 V N -1.944 117.968 119.914 -0.004 0.000 2.962 61 V HA 0.816 4.936 4.120 -0.000 0.000 0.313 61 V C -0.245 175.801 176.094 -0.080 0.000 1.099 61 V CA -0.764 61.518 62.300 -0.029 0.000 0.971 61 V CB 1.095 32.855 31.823 -0.104 0.000 1.028 61 V HN 0.892 nan 8.190 nan 0.000 0.430 62 V N 2.760 122.632 119.914 -0.069 0.000 3.264 62 V HA 0.510 4.630 4.120 -0.000 0.000 0.304 62 V C 0.895 176.927 176.094 -0.105 0.000 1.086 62 V CA 0.480 62.745 62.300 -0.059 0.000 1.090 62 V CB 1.114 32.929 31.823 -0.013 0.000 1.112 62 V HN 0.899 nan 8.190 nan 0.000 0.472 63 V N 0.724 120.595 119.914 -0.071 0.000 4.478 63 V HA 0.253 4.373 4.120 -0.000 0.000 0.161 63 V C 0.165 176.264 176.094 0.008 0.000 1.207 63 V CA -0.134 62.120 62.300 -0.076 0.000 1.271 63 V CB 0.422 32.169 31.823 -0.127 0.000 1.593 63 V HN 0.773 nan 8.190 nan 0.000 0.573 64 R N 1.810 122.305 120.500 -0.009 0.000 2.346 64 R HA 0.612 4.952 4.340 -0.000 0.000 0.311 64 R C -0.431 175.965 176.300 0.161 0.000 0.983 64 R CA 0.188 56.367 56.100 0.133 0.000 0.880 64 R CB 1.384 31.562 30.300 -0.203 0.000 1.100 64 R HN 0.616 nan 8.270 nan 0.000 0.453 65 T N -1.678 113.019 114.554 0.237 0.000 2.861 65 T HA 0.292 4.642 4.350 -0.000 0.000 0.287 65 T C 0.652 175.432 174.700 0.134 0.000 1.003 65 T CA -1.110 61.072 62.100 0.135 0.000 0.977 65 T CB 1.784 70.707 68.868 0.092 0.000 0.996 65 T HN 0.508 nan 8.240 nan 0.000 0.448 66 K N 1.180 121.639 120.400 0.098 0.000 2.211 66 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 66 K C 1.934 178.558 176.600 0.040 0.000 1.047 66 K CA 1.217 57.548 56.287 0.073 0.000 0.935 66 K CB -0.008 32.523 32.500 0.053 0.000 0.728 66 K HN 0.625 nan 8.250 nan 0.000 0.452 67 K N -0.179 120.247 120.400 0.044 0.000 2.097 67 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 67 K C 0.843 177.445 176.600 0.003 0.000 1.049 67 K CA 0.836 57.143 56.287 0.034 0.000 0.933 67 K CB -0.219 32.317 32.500 0.060 0.000 0.717 67 K HN 0.305 nan 8.250 nan 0.000 0.442 68 G N 1.121 109.917 108.800 -0.007 0.000 2.862 68 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 68 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 68 G C -0.330 174.536 174.900 -0.056 0.000 1.134 68 G CA -0.481 44.572 45.100 -0.078 0.000 0.791 68 G HN 0.067 nan 8.290 nan 0.000 0.592 69 V N 1.511 121.380 119.914 -0.074 0.000 2.607 69 V HA 0.869 4.989 4.120 -0.000 0.000 0.289 69 V C 0.736 176.793 176.094 -0.062 0.000 1.053 69 V CA 0.155 62.430 62.300 -0.043 0.000 0.996 69 V CB 1.382 33.192 31.823 -0.021 0.000 0.995 69 V HN 1.291 nan 8.190 nan 0.000 0.476 70 R N 2.906 123.382 120.500 -0.039 0.000 2.867 70 R HA 0.964 5.304 4.340 -0.000 0.000 0.268 70 R C -0.686 175.600 176.300 -0.024 0.000 1.014 70 R CA -0.857 55.220 56.100 -0.038 0.000 0.946 70 R CB 2.048 32.327 30.300 -0.035 0.000 1.208 70 R HN 0.579 nan 8.270 nan 0.000 0.477 71 R N 0.273 120.760 120.500 -0.021 0.000 3.067 71 R HA 0.260 4.600 4.340 -0.000 0.000 0.276 71 R C -2.490 173.804 176.300 -0.012 0.000 0.940 71 R CA -1.403 54.689 56.100 -0.013 0.000 0.816 71 R CB -0.574 29.721 30.300 -0.008 0.000 1.501 71 R HN 0.602 nan 8.270 nan 0.000 0.478 72 P HA -0.303 nan 4.420 nan 0.000 0.269 72 P C 0.142 177.437 177.300 -0.008 0.000 0.795 72 P CA 2.381 65.478 63.100 -0.006 0.000 1.040 72 P CB -0.440 31.258 31.700 -0.004 0.000 0.867 73 D N -0.302 120.093 120.400 -0.008 0.000 2.379 73 D HA 0.056 4.696 4.640 -0.000 0.000 0.243 73 D C 1.292 177.586 176.300 -0.011 0.000 1.088 73 D CA 1.245 55.240 54.000 -0.009 0.000 0.925 73 D CB -1.075 39.720 40.800 -0.008 0.000 0.888 73 D HN 0.737 nan 8.370 nan 0.000 0.529 74 G N -0.302 108.490 108.800 -0.013 0.000 2.157 74 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 74 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 74 G C 0.380 175.268 174.900 -0.020 0.000 0.979 74 G CA 0.154 45.245 45.100 -0.015 0.000 0.650 74 G HN 0.449 nan 8.290 nan 0.000 0.529 75 S N -0.720 114.968 115.700 -0.021 0.000 2.561 75 S HA 0.326 4.796 4.470 -0.000 0.000 0.294 75 S C 0.532 175.109 174.600 -0.038 0.000 1.294 75 S CA 0.497 58.681 58.200 -0.027 0.000 1.055 75 S CB 1.179 64.363 63.200 -0.025 0.000 0.819 75 S HN 0.843 nan 8.310 nan 0.000 0.503 76 V N 6.283 126.168 119.914 -0.049 0.000 2.349 76 V HA 0.393 4.513 4.120 -0.000 0.000 0.284 76 V C -0.281 175.750 176.094 -0.106 0.000 1.014 76 V CA -0.347 61.912 62.300 -0.068 0.000 0.826 76 V CB 1.068 32.856 31.823 -0.057 0.000 1.009 76 V HN 0.723 nan 8.190 nan 0.000 0.431 77 I N 6.728 127.210 120.570 -0.147 0.000 2.328 77 I HA 0.539 4.709 4.170 -0.000 0.000 0.287 77 I C 0.257 176.144 176.117 -0.383 0.000 1.012 77 I CA -0.402 60.745 61.300 -0.254 0.000 1.195 77 I CB 1.121 38.979 38.000 -0.236 0.000 1.350 77 I HN 0.666 nan 8.210 nan 0.000 0.464 78 R N 5.350 125.583 120.500 -0.446 0.000 2.892 78 R HA 0.813 5.153 4.340 -0.000 0.000 0.265 78 R C -1.445 174.456 176.300 -0.665 0.000 1.025 78 R CA -0.744 55.095 56.100 -0.435 0.000 0.982 78 R CB 1.615 31.809 30.300 -0.177 0.000 1.185 78 R HN 0.210 nan 8.270 nan 0.000 0.484 79 F N -0.579 119.373 119.950 0.003 0.000 2.679 79 F HA 0.453 4.980 4.527 -0.000 0.000 0.341 79 F C -0.752 175.050 175.800 0.004 0.000 1.095 79 F CA -1.083 56.919 58.000 0.003 0.000 1.004 79 F CB 2.409 41.409 39.000 -0.000 0.000 1.388 79 F HN 0.469 nan 8.300 nan 0.000 0.505 80 D N 0.020 120.574 120.400 0.257 0.000 2.696 80 D HA 0.515 5.155 4.640 -0.000 0.000 0.251 80 D C -0.560 175.794 176.300 0.089 0.000 1.188 80 D CA -0.330 53.746 54.000 0.127 0.000 0.876 80 D CB 1.644 42.500 40.800 0.093 0.000 1.334 80 D HN 0.903 nan 8.370 nan 0.000 0.540 81 G N 2.054 110.892 108.800 0.064 0.000 2.929 81 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.335 81 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.335 81 G C -0.339 174.579 174.900 0.029 0.000 1.054 81 G CA -0.967 44.154 45.100 0.035 0.000 1.067 81 G HN 0.518 nan 8.290 nan 0.000 0.472 82 N N 0.148 118.865 118.700 0.029 0.000 2.344 82 N HA 0.477 5.217 4.740 -0.000 0.000 0.236 82 N C 0.441 175.948 175.510 -0.005 0.000 1.279 82 N CA 0.999 54.064 53.050 0.025 0.000 0.882 82 N CB 1.074 39.575 38.487 0.024 0.000 1.110 82 N HN 1.376 nan 8.380 nan 0.000 0.436 83 A N -0.375 122.434 122.820 -0.019 0.000 2.594 83 A HA 0.571 4.891 4.320 -0.000 0.000 0.295 83 A C -0.013 177.536 177.584 -0.059 0.000 1.071 83 A CA -0.758 51.248 52.037 -0.051 0.000 0.685 83 A CB 0.721 19.668 19.000 -0.088 0.000 1.285 83 A HN 0.888 nan 8.150 nan 0.000 0.405 84 C N -1.359 117.896 119.300 -0.075 0.000 3.024 84 C HA 0.714 5.174 4.460 -0.000 0.000 0.344 84 C C 0.422 175.348 174.990 -0.106 0.000 2.031 84 C CA 0.096 59.067 59.018 -0.077 0.000 1.998 84 C CB -0.522 27.188 27.740 -0.050 0.000 1.929 84 C HN 1.961 nan 8.230 nan 0.000 0.660 85 V N 1.591 121.443 119.914 -0.104 0.000 3.417 85 V HA -0.069 4.051 4.120 -0.000 0.000 0.490 85 V C -0.795 175.255 176.094 -0.072 0.000 0.682 85 V CA 0.285 62.517 62.300 -0.114 0.000 2.037 85 V CB -0.882 30.855 31.823 -0.143 0.000 2.479 85 V HN 0.666 nan 8.190 nan 0.000 0.504 86 L N 4.348 125.536 121.223 -0.058 0.000 2.343 86 L HA 0.783 5.123 4.340 -0.000 0.000 0.275 86 L C 0.030 176.896 176.870 -0.006 0.000 1.056 86 L CA -0.545 54.279 54.840 -0.027 0.000 0.804 86 L CB 1.028 43.072 42.059 -0.026 0.000 1.203 86 L HN 0.451 nan 8.230 nan 0.000 0.440 87 L N 1.484 122.717 121.223 0.016 0.000 2.323 87 L HA 0.495 4.835 4.340 -0.000 0.000 0.265 87 L C -0.225 176.659 176.870 0.023 0.000 1.012 87 L CA -0.789 54.072 54.840 0.035 0.000 0.820 87 L CB 1.907 44.011 42.059 0.074 0.000 1.334 87 L HN 0.770 nan 8.230 nan 0.000 0.427 88 N N 0.336 119.049 118.700 0.021 0.000 2.408 88 N HA 0.009 4.749 4.740 -0.000 0.000 0.260 88 N C 0.200 175.719 175.510 0.013 0.000 1.242 88 N CA -0.327 52.731 53.050 0.013 0.000 0.959 88 N CB 1.189 39.681 38.487 0.009 0.000 1.201 88 N HN 0.599 nan 8.380 nan 0.000 0.511 89 N N 0.703 119.408 118.700 0.009 0.000 2.038 89 N HA -0.180 4.560 4.740 -0.000 0.000 0.192 89 N C -0.158 175.356 175.510 0.007 0.000 1.080 89 N CA 1.592 54.646 53.050 0.008 0.000 0.867 89 N CB -0.721 37.769 38.487 0.005 0.000 1.055 89 N HN 0.793 nan 8.380 nan 0.000 0.430 90 N N -0.495 118.207 118.700 0.003 0.000 3.271 90 N HA 0.255 4.995 4.740 -0.000 0.000 0.303 90 N C -1.027 174.481 175.510 -0.003 0.000 1.415 90 N CA -0.230 52.820 53.050 -0.001 0.000 1.159 90 N CB 0.681 39.167 38.487 -0.002 0.000 1.432 90 N HN -0.010 nan 8.380 nan 0.000 0.521 91 S N -0.457 115.241 115.700 -0.003 0.000 2.849 91 S HA -0.021 4.449 4.470 -0.000 0.000 0.226 91 S C -0.410 174.186 174.600 -0.006 0.000 0.809 91 S CA -0.647 57.549 58.200 -0.007 0.000 1.324 91 S CB -0.117 63.081 63.200 -0.003 0.000 1.275 91 S HN 0.443 nan 8.310 nan 0.000 0.585 92 E N 2.217 122.417 120.200 -0.001 0.000 1.655 92 E HA -0.237 4.113 4.350 -0.000 0.000 0.169 92 E C -0.311 176.306 176.600 0.028 0.000 1.169 92 E CA 0.710 57.118 56.400 0.013 0.000 0.560 92 E CB -0.805 28.887 29.700 -0.013 0.000 1.032 92 E HN 0.427 nan 8.360 nan 0.000 0.273 93 Q N -0.151 119.671 119.800 0.036 0.000 2.356 93 Q HA 0.286 4.626 4.340 -0.000 0.000 0.270 93 Q C -2.534 173.498 176.000 0.053 0.000 1.058 93 Q CA -2.477 53.355 55.803 0.048 0.000 0.802 93 Q CB 2.000 30.751 28.738 0.022 0.000 1.303 93 Q HN -0.079 nan 8.270 nan 0.000 0.444 94 P HA -0.073 nan 4.420 nan 0.000 0.238 94 P C -0.185 177.123 177.300 0.013 0.000 1.090 94 P CA 0.704 63.828 63.100 0.039 0.000 0.944 94 P CB -0.236 31.488 31.700 0.041 0.000 0.881 95 I N 3.368 123.941 120.570 0.004 0.000 2.260 95 I HA 0.429 4.599 4.170 -0.000 0.000 0.297 95 I C 0.806 176.913 176.117 -0.016 0.000 1.143 95 I CA 0.894 62.193 61.300 -0.003 0.000 1.271 95 I CB -0.614 37.386 38.000 -0.001 0.000 1.461 95 I HN 0.501 nan 8.210 nan 0.000 0.530 96 G N 3.477 112.269 108.800 -0.014 0.000 2.356 96 G HA2 0.129 4.089 3.960 -0.000 0.000 0.288 96 G HA3 0.129 4.089 3.960 -0.000 0.000 0.288 96 G C -0.335 174.556 174.900 -0.015 0.000 1.302 96 G CA 0.007 45.095 45.100 -0.021 0.000 0.887 96 G HN 0.422 nan 8.290 nan 0.000 0.521 97 T N -1.587 112.960 114.554 -0.012 0.000 2.435 97 T HA 0.479 4.829 4.350 -0.000 0.000 0.177 97 T C 1.242 175.936 174.700 -0.011 0.000 0.716 97 T CA 0.575 62.675 62.100 0.000 0.000 1.523 97 T CB -0.265 68.615 68.868 0.022 0.000 2.878 97 T HN 0.708 nan 8.240 nan 0.000 0.405 98 R N 0.708 121.224 120.500 0.026 0.000 2.873 98 R HA 0.295 4.635 4.340 -0.000 0.000 0.267 98 R C -1.155 175.090 176.300 -0.092 0.000 1.009 98 R CA 0.050 56.177 56.100 0.045 0.000 1.152 98 R CB -0.282 30.133 30.300 0.192 0.000 1.047 98 R HN 0.503 nan 8.270 nan 0.000 0.470 99 I N 2.288 122.808 120.570 -0.084 0.000 2.582 99 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 99 I C -0.951 175.121 176.117 -0.075 0.000 1.066 99 I CA -0.288 60.843 61.300 -0.282 0.000 1.053 99 I CB 1.867 39.752 38.000 -0.191 0.000 1.241 99 I HN 0.433 nan 8.210 nan 0.000 0.421 100 F N 3.094 123.014 119.950 -0.050 0.000 2.458 100 F HA 0.833 5.360 4.527 -0.000 0.000 0.330 100 F C 0.894 176.644 175.800 -0.083 0.000 1.082 100 F CA -1.160 56.806 58.000 -0.056 0.000 0.995 100 F CB 1.694 40.665 39.000 -0.048 0.000 1.170 100 F HN 0.672 nan 8.300 nan 0.000 0.478 101 G N 1.992 110.840 108.800 0.080 0.000 3.172 101 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.686 101 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.686 101 G C -3.024 171.801 174.900 -0.125 0.000 1.009 101 G CA -1.656 43.412 45.100 -0.053 0.000 0.787 101 G HN 0.480 nan 8.290 nan 0.000 0.559 102 P HA 0.296 nan 4.420 nan 0.000 0.268 102 P C 0.696 177.890 177.300 -0.176 0.000 1.189 102 P CA 0.460 63.479 63.100 -0.135 0.000 0.771 102 P CB 0.653 32.276 31.700 -0.128 0.000 0.822 103 V N -1.219 118.657 119.914 -0.062 0.000 2.960 103 V HA 0.756 4.876 4.120 -0.000 0.000 0.315 103 V C -0.056 176.082 176.094 0.073 0.000 1.087 103 V CA -0.701 61.578 62.300 -0.035 0.000 0.982 103 V CB 1.650 33.443 31.823 -0.050 0.000 1.039 103 V HN 0.650 nan 8.190 nan 0.000 0.437 104 T N 1.524 116.137 114.554 0.098 0.000 2.910 104 T HA 0.309 4.659 4.350 -0.000 0.000 0.293 104 T C 1.309 176.049 174.700 0.066 0.000 1.015 104 T CA 0.082 62.261 62.100 0.131 0.000 1.094 104 T CB 1.059 69.996 68.868 0.115 0.000 0.968 104 T HN 1.122 nan 8.240 nan 0.000 0.521 105 R N 2.150 122.687 120.500 0.061 0.000 2.159 105 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 105 R C 1.074 177.396 176.300 0.038 0.000 1.131 105 R CA 1.763 57.889 56.100 0.042 0.000 0.982 105 R CB -0.751 29.570 30.300 0.034 0.000 0.868 105 R HN 0.774 nan 8.270 nan 0.000 0.453 106 E N 1.093 121.315 120.200 0.037 0.000 2.285 106 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 106 E C 1.591 178.222 176.600 0.051 0.000 0.997 106 E CA 0.377 56.801 56.400 0.040 0.000 0.845 106 E CB -0.204 29.517 29.700 0.035 0.000 0.782 106 E HN 0.154 nan 8.360 nan 0.000 0.491 107 L N 0.760 121.999 121.223 0.027 0.000 2.642 107 L HA -0.068 4.272 4.340 -0.000 0.000 0.236 107 L C 1.625 178.543 176.870 0.080 0.000 1.169 107 L CA 1.280 56.119 54.840 -0.002 0.000 0.851 107 L CB -0.162 41.844 42.059 -0.089 0.000 0.968 107 L HN -0.100 nan 8.230 nan 0.000 0.453 108 R N -0.352 120.195 120.500 0.079 0.000 2.323 108 R HA 0.047 4.387 4.340 -0.000 0.000 0.198 108 R C 0.685 177.051 176.300 0.110 0.000 0.988 108 R CA 0.510 56.661 56.100 0.085 0.000 1.041 108 R CB -0.129 30.204 30.300 0.055 0.000 0.926 108 R HN 0.620 nan 8.270 nan 0.000 0.476 109 S N 0.756 116.546 115.700 0.150 0.000 2.558 109 S HA -0.038 4.432 4.470 -0.000 0.000 0.291 109 S C 0.101 174.754 174.600 0.088 0.000 1.306 109 S CA -0.405 57.865 58.200 0.117 0.000 1.056 109 S CB 0.967 64.245 63.200 0.130 0.000 0.836 109 S HN 0.192 nan 8.310 nan 0.000 0.504 110 E N 1.565 121.783 120.200 0.030 0.000 2.651 110 E HA 0.059 4.409 4.350 -0.000 0.000 0.236 110 E C 0.271 176.849 176.600 -0.036 0.000 1.422 110 E CA 0.102 56.506 56.400 0.007 0.000 1.534 110 E CB -0.523 29.177 29.700 0.000 0.000 1.381 110 E HN 0.704 nan 8.360 nan 0.000 0.435 111 K N -0.913 119.442 120.400 -0.076 0.000 2.744 111 K HA 0.179 4.499 4.320 -0.000 0.000 0.165 111 K C -0.242 176.145 176.600 -0.355 0.000 1.171 111 K CA -0.029 56.138 56.287 -0.200 0.000 1.150 111 K CB 0.104 32.446 32.500 -0.263 0.000 0.862 111 K HN 0.078 nan 8.250 nan 0.000 0.460 112 F N 0.444 120.393 119.950 -0.002 0.000 2.182 112 F HA 0.106 4.633 4.527 -0.000 0.000 0.254 112 F C 1.279 177.076 175.800 -0.005 0.000 0.972 112 F CA -0.344 57.654 58.000 -0.004 0.000 1.182 112 F CB 0.181 39.179 39.000 -0.004 0.000 1.382 112 F HN -0.239 nan 8.300 nan 0.000 0.718 113 M N 0.245 119.983 119.600 0.231 0.000 6.819 113 M HA -0.439 4.041 4.480 -0.000 0.000 0.163 113 M C 1.499 177.848 176.300 0.081 0.000 0.512 113 M CA 2.368 57.736 55.300 0.112 0.000 1.225 113 M CB -2.325 30.316 32.600 0.069 0.000 0.760 113 M HN 0.178 nan 8.290 nan 0.000 0.268 114 K N 0.998 121.443 120.400 0.075 0.000 2.304 114 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 114 K C 1.815 178.437 176.600 0.036 0.000 1.044 114 K CA 2.232 58.548 56.287 0.048 0.000 0.932 114 K CB -0.443 32.085 32.500 0.047 0.000 0.735 114 K HN 0.708 nan 8.250 nan 0.000 0.468 115 I N -0.227 120.371 120.570 0.046 0.000 2.385 115 I HA -0.091 4.079 4.170 -0.000 0.000 0.244 115 I C 1.709 177.822 176.117 -0.007 0.000 1.089 115 I CA 0.670 61.970 61.300 0.000 0.000 1.410 115 I CB -0.027 37.952 38.000 -0.035 0.000 1.117 115 I HN 0.156 nan 8.210 nan 0.000 0.429 116 I N 0.442 121.019 120.570 0.013 0.000 2.454 116 I HA -0.185 3.985 4.170 -0.000 0.000 0.254 116 I C 2.251 178.376 176.117 0.013 0.000 1.156 116 I CA 1.442 62.748 61.300 0.010 0.000 1.433 116 I CB -1.384 36.634 38.000 0.030 0.000 1.082 116 I HN 0.297 nan 8.210 nan 0.000 0.432 117 S N 1.172 116.884 115.700 0.019 0.000 2.603 117 S HA 0.220 4.690 4.470 -0.000 0.000 0.229 117 S C 0.748 175.356 174.600 0.013 0.000 0.972 117 S CA 0.262 58.472 58.200 0.018 0.000 0.935 117 S CB -0.590 62.622 63.200 0.021 0.000 0.769 117 S HN 0.395 nan 8.310 nan 0.000 0.536 118 L N 0.074 121.301 121.223 0.006 0.000 2.279 118 L HA 0.722 5.062 4.340 -0.000 0.000 0.262 118 L C 0.070 176.941 176.870 0.001 0.000 1.019 118 L CA -0.949 53.894 54.840 0.005 0.000 0.823 118 L CB 1.184 43.240 42.059 -0.005 0.000 1.358 118 L HN 0.124 nan 8.230 nan 0.000 0.432 119 A N 0.810 123.640 122.820 0.016 0.000 1.726 119 A HA -0.071 4.249 4.320 -0.000 0.000 0.224 119 A C -2.456 175.136 177.584 0.014 0.000 1.317 119 A CA -0.834 51.215 52.037 0.021 0.000 0.685 119 A CB -1.768 17.229 19.000 -0.005 0.000 1.175 119 A HN 0.429 nan 8.150 nan 0.000 0.230 120 P HA 0.403 nan 4.420 nan 0.000 0.262 120 P C -0.055 177.255 177.300 0.016 0.000 1.455 120 P CA 1.023 64.133 63.100 0.018 0.000 1.217 120 P CB 0.253 31.964 31.700 0.019 0.000 1.625 121 E N 0.468 120.677 120.200 0.016 0.000 2.393 121 E HA 0.161 4.511 4.350 -0.000 0.000 0.282 121 E C 0.795 177.413 176.600 0.029 0.000 1.096 121 E CA -0.623 55.790 56.400 0.023 0.000 0.866 121 E CB 0.708 30.420 29.700 0.021 0.000 1.232 121 E HN -0.030 nan 8.360 nan 0.000 0.431 122 V N -0.562 119.378 119.914 0.043 0.000 2.372 122 V HA -0.097 4.023 4.120 -0.000 0.000 0.230 122 V C 1.073 177.191 176.094 0.040 0.000 0.964 122 V CA 2.645 64.974 62.300 0.047 0.000 1.096 122 V CB -2.522 29.342 31.823 0.068 0.000 0.805 122 V HN 1.376 nan 8.190 nan 0.000 0.522 123 L N 0.000 121.251 121.223 0.047 0.000 2.949 123 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 123 L CA 0.000 nan 54.840 nan 0.000 0.813 123 L CB 0.000 nan 42.059 nan 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502