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 1s1i_1_R DATA FIRST_RESID 7 DATA SEQUENCE QGTKFRISLG LPVGAIMNCA DNSGARNLYI IAVKGSGSRL NRLPAASLGD DATA SEQUENCE MVMATVKKGK PELRKKVMPA IVVRQAKSWR RRDGVFLYFE DNAGVIANPK DATA SEQUENCE GEMKGSAITG PVGKECADLW PRVASNSGVV V 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.053 176.000 0.088 0.000 1.003 7 Q CA 0.000 55.858 55.803 0.091 0.000 1.022 7 Q CB 0.000 28.777 28.738 0.065 0.000 1.108 8 G N 0.731 109.574 108.800 0.071 0.000 2.398 8 G HA2 0.299 4.259 3.960 -0.000 0.000 0.246 8 G HA3 0.299 4.259 3.960 -0.000 0.000 0.246 8 G C 0.480 175.441 174.900 0.102 0.000 1.289 8 G CA 0.569 45.708 45.100 0.065 0.000 0.869 8 G HN 0.401 nan 8.290 nan 0.000 0.543 9 T N 0.781 115.413 114.554 0.130 0.000 2.788 9 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 9 T C 1.750 176.623 174.700 0.289 0.000 1.044 9 T CA 2.068 64.310 62.100 0.236 0.000 1.139 9 T CB -0.460 68.568 68.868 0.267 0.000 0.867 9 T HN 0.849 nan 8.240 nan 0.000 0.454 10 K N -1.152 119.267 120.400 0.032 0.000 3.407 10 K HA -0.155 4.165 4.320 -0.000 0.000 0.312 10 K C -1.266 174.795 176.600 -0.897 0.000 1.302 10 K CA 0.685 56.766 56.287 -0.343 0.000 0.931 10 K CB -1.553 30.720 32.500 -0.378 0.000 1.257 10 K HN 0.484 nan 8.250 nan 0.000 0.454 11 F N 0.738 120.769 119.950 0.134 0.000 2.588 11 F HA 0.436 4.963 4.527 -0.000 0.000 0.318 11 F C 0.223 176.156 175.800 0.222 0.000 1.155 11 F CA -1.000 57.120 58.000 0.199 0.000 0.967 11 F CB 1.289 40.428 39.000 0.231 0.000 1.236 11 F HN -0.232 nan 8.300 nan 0.000 0.455 12 R N 2.886 123.569 120.500 0.306 0.000 2.543 12 R HA 0.455 4.795 4.340 -0.000 0.000 0.277 12 R C -0.766 175.650 176.300 0.194 0.000 1.074 12 R CA -0.302 55.911 56.100 0.189 0.000 1.076 12 R CB 1.244 31.614 30.300 0.116 0.000 0.993 12 R HN 0.508 nan 8.270 nan 0.000 0.459 13 I N 0.739 121.322 120.570 0.021 0.000 2.619 13 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 13 I C -0.452 175.563 176.117 -0.169 0.000 1.100 13 I CA -0.541 60.644 61.300 -0.192 0.000 1.043 13 I CB 2.359 40.105 38.000 -0.423 0.000 1.239 13 I HN 0.448 nan 8.210 nan 0.000 0.420 14 S N 6.350 121.928 115.700 -0.202 0.000 2.617 14 S HA 0.575 5.045 4.470 -0.000 0.000 0.283 14 S C -0.420 174.081 174.600 -0.165 0.000 1.189 14 S CA -0.679 57.441 58.200 -0.134 0.000 1.036 14 S CB 1.218 64.364 63.200 -0.091 0.000 1.014 14 S HN 0.340 nan 8.310 nan 0.000 0.522 15 L N 3.316 124.473 121.223 -0.109 0.000 2.295 15 L HA 0.270 4.610 4.340 -0.000 0.000 0.288 15 L C 1.588 178.410 176.870 -0.080 0.000 1.079 15 L CA 0.200 54.977 54.840 -0.104 0.000 0.830 15 L CB -0.378 41.639 42.059 -0.069 0.000 1.200 15 L HN 0.973 nan 8.230 nan 0.000 0.438 16 G N 5.221 113.966 108.800 -0.092 0.000 2.394 16 G HA2 0.004 3.964 3.960 -0.000 0.000 0.215 16 G HA3 0.004 3.964 3.960 -0.000 0.000 0.215 16 G C 0.653 175.535 174.900 -0.031 0.000 1.165 16 G CA 0.279 45.349 45.100 -0.050 0.000 0.784 16 G HN 0.330 nan 8.290 nan 0.000 0.535 17 L N 1.065 122.266 121.223 -0.037 0.000 2.410 17 L HA 0.461 4.801 4.340 -0.000 0.000 0.270 17 L C -2.393 174.467 176.870 -0.017 0.000 0.983 17 L CA -1.745 53.083 54.840 -0.020 0.000 0.822 17 L CB 2.188 44.239 42.059 -0.013 0.000 1.285 17 L HN -0.025 nan 8.230 nan 0.000 0.409 18 P HA 0.243 nan 4.420 nan 0.000 0.301 18 P C -0.275 177.032 177.300 0.012 0.000 1.309 18 P CA -0.549 62.550 63.100 -0.002 0.000 0.782 18 P CB 1.554 33.253 31.700 -0.002 0.000 1.282 19 V N -0.387 119.538 119.914 0.018 0.000 2.963 19 V HA 0.362 4.482 4.120 -0.000 0.000 0.306 19 V C 1.441 177.560 176.094 0.040 0.000 1.077 19 V CA 1.700 64.023 62.300 0.039 0.000 1.124 19 V CB -0.387 31.458 31.823 0.037 0.000 0.987 19 V HN 1.002 nan 8.190 nan 0.000 0.487 20 G N 3.785 112.630 108.800 0.076 0.000 2.179 20 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.260 20 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.260 20 G C 0.459 175.384 174.900 0.042 0.000 0.977 20 G CA 0.329 45.450 45.100 0.035 0.000 0.641 20 G HN 1.916 nan 8.290 nan 0.000 0.533 21 A N -0.466 122.391 122.820 0.061 0.000 2.386 21 A HA 0.707 5.027 4.320 -0.000 0.000 0.248 21 A C 0.037 177.669 177.584 0.081 0.000 1.082 21 A CA 0.231 52.296 52.037 0.047 0.000 0.789 21 A CB 0.404 19.421 19.000 0.029 0.000 1.025 21 A HN 0.779 nan 8.150 nan 0.000 0.490 22 I N 1.849 122.453 120.570 0.057 0.000 2.378 22 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 22 I C 0.370 176.510 176.117 0.037 0.000 0.992 22 I CA 0.128 61.471 61.300 0.071 0.000 1.154 22 I CB 1.548 39.582 38.000 0.057 0.000 1.315 22 I HN 0.852 nan 8.210 nan 0.000 0.448 23 M N 4.326 123.944 119.600 0.032 0.000 2.745 23 M HA 0.675 5.155 4.480 -0.000 0.000 0.290 23 M C -1.551 174.751 176.300 0.004 0.000 1.262 23 M CA -0.795 54.511 55.300 0.009 0.000 0.795 23 M CB 2.380 34.980 32.600 0.000 0.000 1.758 23 M HN 0.477 nan 8.290 nan 0.000 0.461 24 N N 0.842 119.538 118.700 -0.007 0.000 2.392 24 N HA 0.316 5.056 4.740 -0.000 0.000 0.283 24 N C -1.289 174.214 175.510 -0.012 0.000 1.003 24 N CA -0.481 52.563 53.050 -0.010 0.000 0.892 24 N CB 1.876 40.353 38.487 -0.016 0.000 1.193 24 N HN 0.835 nan 8.380 nan 0.000 0.487 25 C N 2.266 121.559 119.300 -0.011 0.000 2.653 25 C HA 0.446 4.906 4.460 -0.000 0.000 0.421 25 C C 1.289 176.273 174.990 -0.010 0.000 1.334 25 C CA -0.212 58.800 59.018 -0.011 0.000 1.885 25 C CB -1.110 26.624 27.740 -0.011 0.000 2.645 25 C HN 0.791 nan 8.230 nan 0.000 0.601 26 A N 5.327 128.142 122.820 -0.008 0.000 3.258 26 A HA 0.453 4.773 4.320 -0.000 0.000 0.275 26 A C -0.130 177.452 177.584 -0.003 0.000 1.452 26 A CA -0.078 51.954 52.037 -0.008 0.000 1.120 26 A CB -0.567 18.428 19.000 -0.008 0.000 1.107 26 A HN 1.048 nan 8.150 nan 0.000 0.651 27 D N -0.414 119.985 120.400 -0.003 0.000 10.375 27 D HA -0.116 4.523 4.640 -0.000 0.000 0.304 27 D C -0.447 175.856 176.300 0.005 0.000 2.977 27 D CA 0.703 54.703 54.000 0.000 0.000 2.717 27 D CB -0.305 40.496 40.800 0.001 0.000 1.143 27 D HN 0.556 nan 8.370 nan 0.000 0.875 28 N N -0.735 117.968 118.700 0.004 0.000 3.649 28 N HA 0.501 5.241 4.740 -0.000 0.000 0.342 28 N C -1.546 173.966 175.510 0.003 0.000 1.609 28 N CA -0.329 52.724 53.050 0.006 0.000 0.692 28 N CB 1.206 39.694 38.487 0.001 0.000 2.712 28 N HN 0.176 nan 8.380 nan 0.000 0.598 29 S N -0.787 114.914 115.700 0.001 0.000 2.530 29 S HA 0.579 5.049 4.470 -0.000 0.000 0.322 29 S C 0.253 174.852 174.600 -0.001 0.000 1.085 29 S CA 0.061 58.261 58.200 0.000 0.000 1.096 29 S CB 0.805 64.005 63.200 0.001 0.000 0.988 29 S HN 0.953 nan 8.310 nan 0.000 0.466 30 G N 2.049 110.848 108.800 -0.001 0.000 2.148 30 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.254 30 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.254 30 G C 0.388 175.286 174.900 -0.003 0.000 0.981 30 G CA 0.070 45.169 45.100 -0.002 0.000 0.670 30 G HN 1.086 nan 8.290 nan 0.000 0.528 31 A N -0.272 122.545 122.820 -0.004 0.000 2.261 31 A HA 0.838 5.158 4.320 -0.000 0.000 0.275 31 A C 1.430 179.012 177.584 -0.004 0.000 1.246 31 A CA 1.816 53.849 52.037 -0.007 0.000 0.810 31 A CB 0.268 19.264 19.000 -0.008 0.000 1.168 31 A HN 1.576 nan 8.150 nan 0.000 0.506 32 R N -1.533 118.964 120.500 -0.005 0.000 5.659 32 R HA 0.028 4.368 4.340 -0.000 0.000 0.059 32 R C -1.401 174.900 176.300 0.003 0.000 0.730 32 R CA 0.426 56.526 56.100 0.001 0.000 1.321 32 R CB -0.401 29.901 30.300 0.005 0.000 1.084 32 R HN 1.016 nan 8.270 nan 0.000 0.407 33 N N 2.878 121.584 118.700 0.010 0.000 2.549 33 N HA 0.286 5.025 4.740 -0.000 0.000 0.290 33 N C -0.109 175.414 175.510 0.022 0.000 1.122 33 N CA -0.736 52.324 53.050 0.017 0.000 0.885 33 N CB 2.135 40.639 38.487 0.029 0.000 1.455 33 N HN 0.414 nan 8.380 nan 0.000 0.521 34 L N 0.117 121.334 121.223 -0.009 0.000 2.421 34 L HA 0.649 4.989 4.340 -0.000 0.000 0.263 34 L C -0.326 176.541 176.870 -0.004 0.000 1.122 34 L CA -0.716 54.087 54.840 -0.062 0.000 0.804 34 L CB -0.695 41.297 42.059 -0.112 0.000 1.150 34 L HN 0.545 nan 8.230 nan 0.000 0.457 35 Y N -0.581 119.716 120.300 -0.004 0.000 2.429 35 Y HA 0.754 5.304 4.550 0.000 0.000 0.342 35 Y C -0.188 175.709 175.900 -0.005 0.000 1.004 35 Y CA -1.779 56.318 58.100 -0.006 0.000 1.075 35 Y CB 0.723 39.180 38.460 -0.005 0.000 1.214 35 Y HN 0.491 nan 8.280 nan 0.000 0.455 36 I N 5.060 125.742 120.570 0.186 0.000 2.529 36 I HA 0.166 4.336 4.170 -0.000 0.000 0.284 36 I C -0.151 176.060 176.117 0.157 0.000 1.082 36 I CA -0.241 61.115 61.300 0.093 0.000 1.406 36 I CB 0.854 38.889 38.000 0.059 0.000 1.405 36 I HN 0.615 nan 8.210 nan 0.000 0.548 37 I N 4.718 125.332 120.570 0.073 0.000 3.002 37 I HA 0.513 4.683 4.170 -0.000 0.000 0.310 37 I C 0.174 176.314 176.117 0.038 0.000 1.087 37 I CA -0.812 60.536 61.300 0.080 0.000 1.017 37 I CB 1.981 40.019 38.000 0.063 0.000 1.226 37 I HN 0.681 nan 8.210 nan 0.000 0.443 38 A N 4.020 126.860 122.820 0.034 0.000 2.642 38 A HA 0.178 4.498 4.320 -0.000 0.000 0.228 38 A C -0.184 177.408 177.584 0.013 0.000 1.045 38 A CA 0.513 52.563 52.037 0.021 0.000 0.760 38 A CB -0.417 18.595 19.000 0.020 0.000 0.958 38 A HN 0.948 nan 8.150 nan 0.000 0.505 39 V N 0.738 120.655 119.914 0.006 0.000 2.357 39 V HA 0.643 4.763 4.120 -0.000 0.000 0.284 39 V C 0.270 176.367 176.094 0.005 0.000 1.018 39 V CA -1.246 61.054 62.300 -0.001 0.000 0.841 39 V CB 0.740 32.554 31.823 -0.015 0.000 0.991 39 V HN 1.056 nan 8.190 nan 0.000 0.437 40 K N 3.013 123.422 120.400 0.016 0.000 2.402 40 K HA -0.220 4.100 4.320 -0.000 0.000 0.294 40 K C 0.749 177.363 176.600 0.024 0.000 1.526 40 K CA 1.484 57.788 56.287 0.029 0.000 0.866 40 K CB -1.179 31.341 32.500 0.033 0.000 0.934 40 K HN 1.619 nan 8.250 nan 0.000 0.920 41 G N 0.966 109.783 108.800 0.028 0.000 2.334 41 G HA2 0.364 4.324 3.960 -0.000 0.000 0.261 41 G HA3 0.364 4.324 3.960 -0.000 0.000 0.261 41 G C -0.448 174.461 174.900 0.016 0.000 1.257 41 G CA 0.188 45.301 45.100 0.022 0.000 0.935 41 G HN 0.304 nan 8.290 nan 0.000 0.480 42 S N 0.240 115.948 115.700 0.012 0.000 2.607 42 S HA 0.810 5.280 4.470 -0.000 0.000 0.273 42 S C 0.517 175.121 174.600 0.007 0.000 1.148 42 S CA -0.152 58.053 58.200 0.007 0.000 0.833 42 S CB 1.994 65.196 63.200 0.003 0.000 1.130 42 S HN 0.956 nan 8.310 nan 0.000 0.470 43 G N 0.507 109.309 108.800 0.004 0.000 2.568 43 G HA2 0.729 4.688 3.960 -0.000 0.000 0.293 43 G HA3 0.729 4.688 3.960 -0.000 0.000 0.293 43 G C -0.602 174.299 174.900 0.003 0.000 1.347 43 G CA -0.406 44.697 45.100 0.004 0.000 1.039 43 G HN 0.708 nan 8.290 nan 0.000 0.523 44 S N -2.068 113.633 115.700 0.002 0.000 2.625 44 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 44 S C -0.719 173.882 174.600 0.001 0.000 1.161 44 S CA -0.716 57.485 58.200 0.002 0.000 0.820 44 S CB 1.999 65.201 63.200 0.003 0.000 1.137 44 S HN 0.903 nan 8.310 nan 0.000 0.470 45 R N 0.612 121.112 120.500 0.000 0.000 2.781 45 R HA 0.493 4.833 4.340 -0.000 0.000 0.268 45 R C -1.241 175.059 176.300 -0.000 0.000 1.047 45 R CA -0.822 55.278 56.100 0.000 0.000 0.925 45 R CB 0.489 30.789 30.300 -0.001 0.000 1.246 45 R HN 0.667 nan 8.270 nan 0.000 0.456 46 L N 1.928 123.151 121.223 -0.000 0.000 2.453 46 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 46 L C 0.123 176.992 176.870 -0.001 0.000 1.182 46 L CA 0.625 55.464 54.840 -0.000 0.000 0.858 46 L CB -0.155 41.904 42.059 -0.000 0.000 1.120 46 L HN 1.013 nan 8.230 nan 0.000 0.474 47 N N 1.815 120.515 118.700 -0.001 0.000 2.714 47 N HA -0.223 4.517 4.740 -0.000 0.000 0.253 47 N C 1.151 176.660 175.510 -0.002 0.000 1.024 47 N CA 0.703 53.752 53.050 -0.002 0.000 0.726 47 N CB 0.223 38.709 38.487 -0.002 0.000 0.908 47 N HN 0.935 nan 8.380 nan 0.000 0.542 48 R N 1.454 121.954 120.500 -0.001 0.000 2.070 48 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 48 R C 1.327 177.626 176.300 -0.002 0.000 1.138 48 R CA 1.033 57.132 56.100 -0.001 0.000 0.936 48 R CB -1.063 29.237 30.300 0.000 0.000 0.839 48 R HN 0.551 nan 8.270 nan 0.000 0.429 49 L N 2.849 124.071 121.223 -0.002 0.000 3.271 49 L HA -0.099 4.241 4.340 -0.000 0.000 0.625 49 L C -1.492 175.376 176.870 -0.003 0.000 1.016 49 L CA 0.314 55.153 54.840 -0.002 0.000 1.256 49 L CB -0.835 41.222 42.059 -0.004 0.000 1.457 49 L HN 0.268 nan 8.230 nan 0.000 0.754 50 P HA -0.146 nan 4.420 nan 0.000 0.214 50 P C 0.621 177.917 177.300 -0.007 0.000 1.172 50 P CA 2.497 65.597 63.100 -0.001 0.000 0.925 50 P CB 0.149 31.851 31.700 0.005 0.000 0.793 51 A N -1.994 120.819 122.820 -0.011 0.000 2.435 51 A HA 0.466 4.786 4.320 -0.000 0.000 0.686 51 A C -0.708 176.860 177.584 -0.027 0.000 0.139 51 A CA -0.245 51.780 52.037 -0.021 0.000 0.026 51 A CB -1.304 17.681 19.000 -0.026 0.000 3.973 51 A HN 0.885 nan 8.150 nan 0.000 0.548 52 A N -0.889 121.905 122.820 -0.044 0.000 2.522 52 A HA 1.155 5.475 4.320 -0.000 0.000 0.291 52 A C -0.215 177.318 177.584 -0.084 0.000 1.039 52 A CA 0.830 52.834 52.037 -0.055 0.000 0.643 52 A CB 0.229 19.202 19.000 -0.045 0.000 1.310 52 A HN 2.902 nan 8.150 nan 0.000 0.436 53 S N -0.765 114.869 115.700 -0.110 0.000 2.645 53 S HA 0.508 4.978 4.470 -0.000 0.000 0.268 53 S C -1.762 172.730 174.600 -0.180 0.000 1.110 53 S CA -0.801 57.296 58.200 -0.172 0.000 0.823 53 S CB 0.445 63.516 63.200 -0.216 0.000 1.091 53 S HN 1.353 nan 8.310 nan 0.000 0.466 54 L N 2.713 123.778 121.223 -0.263 0.000 2.499 54 L HA 0.398 4.738 4.340 -0.000 0.000 0.273 54 L C 1.932 178.761 176.870 -0.068 0.000 1.195 54 L CA 1.999 56.771 54.840 -0.113 0.000 0.882 54 L CB -0.586 41.529 42.059 0.093 0.000 1.133 54 L HN 1.336 nan 8.230 nan 0.000 0.483 55 G N 2.430 111.196 108.800 -0.056 0.000 2.339 55 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.209 55 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.209 55 G C 0.153 174.947 174.900 -0.177 0.000 1.015 55 G CA -0.358 44.690 45.100 -0.087 0.000 0.635 55 G HN 0.531 nan 8.290 nan 0.000 0.499 56 D N 1.640 121.953 120.400 -0.145 0.000 2.295 56 D HA 0.421 5.061 4.640 -0.000 0.000 0.248 56 D C 0.873 177.075 176.300 -0.164 0.000 1.154 56 D CA -0.223 53.699 54.000 -0.129 0.000 0.857 56 D CB 1.196 41.948 40.800 -0.080 0.000 1.117 56 D HN 0.442 nan 8.370 nan 0.000 0.468 57 M N 2.847 122.349 119.600 -0.163 0.000 2.249 57 M HA 0.094 4.574 4.480 -0.000 0.000 0.340 57 M C -0.555 175.712 176.300 -0.055 0.000 1.166 57 M CA 0.092 55.312 55.300 -0.134 0.000 1.115 57 M CB 0.474 33.097 32.600 0.038 0.000 1.606 57 M HN 0.233 nan 8.290 nan 0.000 0.448 58 V N 3.156 123.045 119.914 -0.043 0.000 3.040 58 V HA 0.639 4.759 4.120 -0.000 0.000 0.312 58 V C -0.822 175.268 176.094 -0.007 0.000 1.115 58 V CA -1.164 61.121 62.300 -0.024 0.000 0.998 58 V CB 2.214 34.014 31.823 -0.038 0.000 1.042 58 V HN 1.014 nan 8.190 nan 0.000 0.433 59 M N 2.576 122.172 119.600 -0.007 0.000 2.363 59 M HA 0.893 5.373 4.480 -0.000 0.000 0.343 59 M C -0.121 176.151 176.300 -0.047 0.000 1.165 59 M CA -0.325 54.967 55.300 -0.013 0.000 1.046 59 M CB 1.952 34.551 32.600 -0.001 0.000 1.648 59 M HN 1.170 nan 8.290 nan 0.000 0.452 60 A N 1.322 124.089 122.820 -0.089 0.000 2.599 60 A HA 0.883 5.203 4.320 -0.000 0.000 0.290 60 A C -1.094 176.319 177.584 -0.286 0.000 1.101 60 A CA -0.667 51.259 52.037 -0.185 0.000 0.674 60 A CB 1.757 20.661 19.000 -0.160 0.000 1.277 60 A HN 0.641 nan 8.150 nan 0.000 0.419 61 T N 0.682 114.876 114.554 -0.599 0.000 2.908 61 T HA 0.585 4.935 4.350 -0.000 0.000 0.290 61 T C -0.403 173.985 174.700 -0.521 0.000 1.034 61 T CA -0.243 61.469 62.100 -0.646 0.000 1.010 61 T CB 1.457 69.649 68.868 -1.126 0.000 1.068 61 T HN 1.463 nan 8.240 nan 0.000 0.481 62 V N 1.815 121.588 119.914 -0.234 0.000 2.353 62 V HA 0.459 4.579 4.120 -0.000 0.000 0.264 62 V C 1.238 177.329 176.094 -0.004 0.000 1.049 62 V CA -0.533 61.707 62.300 -0.099 0.000 0.896 62 V CB 0.586 32.377 31.823 -0.053 0.000 1.025 62 V HN 0.891 nan 8.190 nan 0.000 0.475 63 K N 3.524 123.971 120.400 0.077 0.000 2.007 63 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 63 K C 1.624 178.273 176.600 0.083 0.000 1.047 63 K CA 0.816 57.202 56.287 0.165 0.000 0.937 63 K CB 0.100 32.730 32.500 0.216 0.000 0.718 63 K HN 0.648 nan 8.250 nan 0.000 0.438 64 K N -0.539 119.891 120.400 0.051 0.000 2.918 64 K HA 0.296 4.616 4.320 -0.000 0.000 0.318 64 K C 0.590 177.203 176.600 0.022 0.000 0.995 64 K CA 0.619 56.925 56.287 0.031 0.000 1.187 64 K CB 0.680 33.192 32.500 0.021 0.000 1.413 64 K HN 0.422 nan 8.250 nan 0.000 0.556 65 G N -1.086 107.722 108.800 0.013 0.000 2.480 65 G HA2 0.147 4.107 3.960 -0.000 0.000 0.109 65 G HA3 0.147 4.107 3.960 -0.000 0.000 0.109 65 G C -0.449 174.454 174.900 0.006 0.000 1.172 65 G CA 0.422 45.527 45.100 0.007 0.000 1.091 65 G HN 0.392 nan 8.290 nan 0.000 0.464 66 K N -1.340 119.063 120.400 0.006 0.000 2.665 66 K HA 0.035 4.355 4.320 -0.000 0.000 0.247 66 K C -2.363 174.240 176.600 0.004 0.000 2.873 66 K CA 0.819 57.108 56.287 0.004 0.000 1.462 66 K CB -1.471 31.031 32.500 0.002 0.000 3.100 66 K HN 0.609 nan 8.250 nan 0.000 0.307 67 P HA 0.109 nan 4.420 nan 0.000 0.272 67 P C -0.102 177.199 177.300 0.003 0.000 1.254 67 P CA 0.368 63.470 63.100 0.002 0.000 0.795 67 P CB 0.281 31.981 31.700 0.001 0.000 1.022 68 E N 0.319 120.521 120.200 0.002 0.000 2.424 68 E HA 0.076 4.426 4.350 -0.000 0.000 0.237 68 E C 1.218 177.818 176.600 0.001 0.000 1.381 68 E CA -0.192 56.210 56.400 0.003 0.000 1.587 68 E CB -0.777 28.925 29.700 0.004 0.000 1.398 68 E HN 0.298 nan 8.360 nan 0.000 0.439 69 L N 0.121 121.344 121.223 -0.001 0.000 2.072 69 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 69 L C 1.078 177.944 176.870 -0.007 0.000 1.079 69 L CA 0.913 55.749 54.840 -0.005 0.000 0.752 69 L CB -0.674 41.381 42.059 -0.007 0.000 0.906 69 L HN 0.285 nan 8.230 nan 0.000 0.436 70 R N 1.342 121.842 120.500 0.000 0.000 2.697 70 R HA 0.164 4.504 4.340 -0.000 0.000 0.265 70 R C 0.331 176.638 176.300 0.011 0.000 1.009 70 R CA 0.271 56.376 56.100 0.008 0.000 1.099 70 R CB 0.489 30.800 30.300 0.018 0.000 0.965 70 R HN 0.174 nan 8.270 nan 0.000 0.428 71 K N 0.002 120.414 120.400 0.021 0.000 7.956 71 K HA -0.187 4.133 4.320 -0.000 0.000 0.297 71 K C -1.593 175.009 176.600 0.003 0.000 1.608 71 K CA 0.601 56.903 56.287 0.026 0.000 0.944 71 K CB -0.802 31.707 32.500 0.017 0.000 0.659 71 K HN 1.034 nan 8.250 nan 0.000 0.413 72 K N -0.559 119.838 120.400 -0.005 0.000 2.614 72 K HA 0.717 5.037 4.320 -0.000 0.000 0.293 72 K C -0.843 175.737 176.600 -0.034 0.000 1.045 72 K CA -0.534 55.729 56.287 -0.041 0.000 0.880 72 K CB 1.939 34.406 32.500 -0.056 0.000 1.552 72 K HN 1.151 nan 8.250 nan 0.000 0.404 73 V N -4.332 115.548 119.914 -0.057 0.000 2.428 73 V HA 0.252 4.372 4.120 -0.000 0.000 0.323 73 V C -1.386 174.677 176.094 -0.051 0.000 1.906 73 V CA -0.502 61.774 62.300 -0.040 0.000 0.836 73 V CB -0.311 31.500 31.823 -0.019 0.000 1.177 73 V HN 1.461 nan 8.190 nan 0.000 0.259 74 M N -1.642 117.940 119.600 -0.029 0.000 2.604 74 M HA 0.834 5.314 4.480 -0.000 0.000 0.537 74 M C -3.015 173.288 176.300 0.006 0.000 2.172 74 M CA -0.397 54.889 55.300 -0.024 0.000 0.641 74 M CB -0.870 31.706 32.600 -0.041 0.000 4.013 74 M HN 0.769 nan 8.290 nan 0.000 0.465 75 P HA 0.829 nan 4.420 nan 0.000 0.304 75 P C -1.509 175.823 177.300 0.053 0.000 1.310 75 P CA -0.292 62.833 63.100 0.042 0.000 0.796 75 P CB 1.650 33.400 31.700 0.083 0.000 1.297 76 A N -0.378 122.467 122.820 0.041 0.000 2.609 76 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 76 A C -1.163 176.402 177.584 -0.031 0.000 1.096 76 A CA -0.559 51.495 52.037 0.027 0.000 0.684 76 A CB 0.811 19.807 19.000 -0.006 0.000 1.282 76 A HN 0.504 nan 8.150 nan 0.000 0.412 77 I N -1.141 119.373 120.570 -0.093 0.000 2.530 77 I HA 0.748 4.918 4.170 -0.000 0.000 0.297 77 I C -0.205 175.825 176.117 -0.144 0.000 1.011 77 I CA -1.068 60.091 61.300 -0.236 0.000 1.107 77 I CB 1.642 39.327 38.000 -0.525 0.000 1.285 77 I HN 0.537 nan 8.210 nan 0.000 0.436 78 V N 7.041 126.875 119.914 -0.134 0.000 2.389 78 V HA 0.203 4.323 4.120 -0.000 0.000 0.264 78 V C 0.858 176.926 176.094 -0.042 0.000 1.049 78 V CA 0.176 62.433 62.300 -0.072 0.000 0.932 78 V CB 1.005 32.789 31.823 -0.065 0.000 1.011 78 V HN 0.793 nan 8.190 nan 0.000 0.475 79 V N 7.405 127.311 119.914 -0.013 0.000 2.283 79 V HA 0.129 4.249 4.120 -0.000 0.000 0.243 79 V C 1.288 177.435 176.094 0.087 0.000 1.039 79 V CA 1.373 63.684 62.300 0.020 0.000 1.016 79 V CB -0.482 31.346 31.823 0.008 0.000 0.650 79 V HN 0.785 nan 8.190 nan 0.000 0.449 80 R N -0.497 120.054 120.500 0.085 0.000 2.867 80 R HA 0.760 5.100 4.340 -0.000 0.000 0.268 80 R C -1.070 175.304 176.300 0.123 0.000 1.014 80 R CA -0.602 55.588 56.100 0.150 0.000 0.946 80 R CB 2.055 32.408 30.300 0.089 0.000 1.208 80 R HN 0.286 nan 8.270 nan 0.000 0.477 81 Q N -0.375 119.533 119.800 0.180 0.000 2.462 81 Q HA 0.654 4.994 4.340 -0.000 0.000 0.285 81 Q C -1.855 174.229 176.000 0.140 0.000 1.035 81 Q CA -0.472 55.380 55.803 0.081 0.000 0.799 81 Q CB 2.537 31.248 28.738 -0.045 0.000 1.452 81 Q HN 0.766 nan 8.270 nan 0.000 0.404 82 A N 2.906 125.779 122.820 0.089 0.000 2.273 82 A HA 0.836 5.156 4.320 -0.000 0.000 0.320 82 A C -0.946 176.748 177.584 0.184 0.000 1.358 82 A CA -0.115 51.998 52.037 0.127 0.000 0.910 82 A CB 0.233 19.232 19.000 -0.002 0.000 1.159 82 A HN 0.555 nan 8.150 nan 0.000 0.526 83 K N 0.779 121.391 120.400 0.353 0.000 3.120 83 K HA 0.250 4.570 4.320 -0.000 0.000 0.337 83 K C 0.015 176.699 176.600 0.140 0.000 1.147 83 K CA 0.439 56.848 56.287 0.204 0.000 0.901 83 K CB 0.033 32.538 32.500 0.009 0.000 1.386 83 K HN 0.928 nan 8.250 nan 0.000 0.391 84 S N 0.015 115.700 115.700 -0.025 0.000 2.625 84 S HA 0.599 5.069 4.470 -0.000 0.000 0.262 84 S C 0.144 174.746 174.600 0.004 0.000 1.223 84 S CA 0.015 58.189 58.200 -0.043 0.000 0.993 84 S CB 0.454 63.599 63.200 -0.093 0.000 1.051 84 S HN 0.567 nan 8.310 nan 0.000 0.562 85 W N 0.148 121.478 121.300 0.050 0.000 4.467 85 W HA 0.520 5.180 4.660 0.000 0.000 0.637 85 W C 0.847 177.447 176.519 0.136 0.000 3.457 85 W CA 0.162 57.571 57.345 0.108 0.000 1.134 85 W CB 0.223 29.765 29.460 0.136 0.000 2.133 85 W HN 0.966 nan 8.180 nan 0.000 0.354 86 R N 0.414 121.268 120.500 0.591 0.000 4.463 86 R HA 0.440 4.780 4.340 -0.000 0.000 0.244 86 R C -0.760 175.884 176.300 0.574 0.000 0.918 86 R CA -0.245 56.124 56.100 0.449 0.000 0.668 86 R CB 0.232 30.825 30.300 0.488 0.000 1.969 86 R HN 0.435 nan 8.270 nan 0.000 0.368 87 R N -0.823 120.052 120.500 0.625 0.000 3.666 87 R HA 0.410 4.750 4.340 -0.000 0.000 0.262 87 R C -0.439 176.257 176.300 0.659 0.000 0.919 87 R CA -0.286 56.281 56.100 0.779 0.000 0.762 87 R CB 0.122 30.511 30.300 0.148 0.000 1.754 87 R HN 0.671 nan 8.270 nan 0.000 0.423 88 R N -0.931 119.881 120.500 0.521 0.000 2.771 88 R HA 0.058 4.398 4.340 -0.000 0.000 0.177 88 R C -0.207 176.192 176.300 0.165 0.000 0.937 88 R CA 0.914 57.173 56.100 0.265 0.000 1.536 88 R CB 0.186 30.710 30.300 0.374 0.000 1.696 88 R HN 0.583 nan 8.270 nan 0.000 0.550 89 D N -0.090 120.421 120.400 0.186 0.000 2.733 89 D HA 0.194 4.834 4.640 -0.000 0.000 0.262 89 D C 0.900 177.139 176.300 -0.103 0.000 1.497 89 D CA 1.319 55.352 54.000 0.054 0.000 1.101 89 D CB -0.067 40.791 40.800 0.097 0.000 1.014 89 D HN 0.196 nan 8.370 nan 0.000 0.319 90 G N 0.572 109.173 108.800 -0.332 0.000 2.666 90 G HA2 0.446 4.406 3.960 -0.000 0.000 0.207 90 G HA3 0.446 4.406 3.960 -0.000 0.000 0.207 90 G C -0.345 174.181 174.900 -0.624 0.000 1.481 90 G CA -0.126 44.681 45.100 -0.488 0.000 1.071 90 G HN 0.199 nan 8.290 nan 0.000 0.572 91 V N -0.511 119.018 119.914 -0.642 0.000 2.881 91 V HA 0.676 4.796 4.120 -0.000 0.000 0.316 91 V C -0.750 174.975 176.094 -0.615 0.000 1.070 91 V CA -0.443 61.590 62.300 -0.445 0.000 0.976 91 V CB 1.675 33.370 31.823 -0.213 0.000 1.038 91 V HN 0.433 nan 8.190 nan 0.000 0.446 92 F N 1.119 121.091 119.950 0.037 0.000 2.746 92 F HA 0.798 5.325 4.527 -0.000 0.000 0.378 92 F C -0.019 175.800 175.800 0.031 0.000 1.165 92 F CA -0.798 57.219 58.000 0.029 0.000 1.089 92 F CB 1.167 40.180 39.000 0.022 0.000 1.439 92 F HN 0.328 nan 8.300 nan 0.000 0.516 93 L N -0.308 121.177 121.223 0.437 0.000 2.347 93 L HA 0.632 4.972 4.340 -0.000 0.000 0.268 93 L C -1.439 175.731 176.870 0.500 0.000 1.019 93 L CA -1.352 53.675 54.840 0.311 0.000 0.806 93 L CB 0.374 42.566 42.059 0.223 0.000 1.339 93 L HN 0.407 nan 8.230 nan 0.000 0.463 94 Y N -0.612 119.886 120.300 0.330 0.000 2.331 94 Y HA 0.829 5.379 4.550 -0.000 0.000 0.326 94 Y C -1.603 174.592 175.900 0.492 0.000 1.020 94 Y CA -2.971 55.366 58.100 0.394 0.000 1.136 94 Y CB 0.777 39.396 38.460 0.266 0.000 1.157 94 Y HN 0.622 nan 8.280 nan 0.000 0.444 95 F N 3.123 123.219 119.950 0.243 0.000 2.622 95 F HA 0.618 5.145 4.527 -0.000 0.000 0.318 95 F C -0.207 175.616 175.800 0.038 0.000 1.135 95 F CA -0.608 57.445 58.000 0.088 0.000 1.015 95 F CB 1.610 40.671 39.000 0.102 0.000 1.275 95 F HN 0.766 nan 8.300 nan 0.000 0.457 96 E N 2.333 122.118 120.200 -0.692 0.000 5.785 96 E HA 0.030 4.380 4.350 -0.000 0.000 0.530 96 E C -1.938 174.465 176.600 -0.328 0.000 1.307 96 E CA 0.982 57.087 56.400 -0.491 0.000 2.934 96 E CB -0.821 28.763 29.700 -0.192 0.000 0.961 96 E HN 0.610 nan 8.360 nan 0.000 0.321 97 D N 0.336 120.630 120.400 -0.176 0.000 2.689 97 D HA 0.448 5.088 4.640 -0.000 0.000 0.255 97 D C 0.191 176.459 176.300 -0.053 0.000 1.113 97 D CA -0.573 53.362 54.000 -0.108 0.000 1.115 97 D CB -0.114 40.632 40.800 -0.089 0.000 1.334 97 D HN 0.353 nan 8.370 nan 0.000 0.621 98 N N -0.729 117.954 118.700 -0.028 0.000 2.262 98 N HA 0.492 5.232 4.740 -0.000 0.000 0.260 98 N C -0.419 175.087 175.510 -0.006 0.000 1.305 98 N CA 0.165 53.212 53.050 -0.005 0.000 0.913 98 N CB 0.322 38.804 38.487 -0.008 0.000 1.116 98 N HN 0.673 nan 8.380 nan 0.000 0.512 99 A N -1.782 121.038 122.820 -0.000 0.000 2.586 99 A HA 0.746 5.066 4.320 -0.000 0.000 0.290 99 A C -0.985 176.593 177.584 -0.011 0.000 1.086 99 A CA -0.077 51.957 52.037 -0.004 0.000 0.665 99 A CB 1.519 20.523 19.000 0.007 0.000 1.279 99 A HN 0.745 nan 8.150 nan 0.000 0.423 100 G N -1.274 107.517 108.800 -0.015 0.000 2.498 100 G HA2 0.642 4.602 3.960 -0.000 0.000 0.301 100 G HA3 0.642 4.602 3.960 -0.000 0.000 0.301 100 G C -2.011 172.880 174.900 -0.014 0.000 1.577 100 G CA 0.252 45.339 45.100 -0.023 0.000 0.868 100 G HN 1.907 nan 8.290 nan 0.000 0.599 101 V N 4.162 124.070 119.914 -0.010 0.000 2.709 101 V HA 0.697 4.817 4.120 -0.000 0.000 0.308 101 V C 0.283 176.392 176.094 0.024 0.000 1.062 101 V CA -1.114 61.192 62.300 0.010 0.000 0.901 101 V CB 1.524 33.362 31.823 0.024 0.000 1.003 101 V HN 1.102 nan 8.190 nan 0.000 0.425 102 I N 4.568 125.154 120.570 0.026 0.000 2.754 102 I HA 0.752 4.922 4.170 -0.000 0.000 0.285 102 I C -0.029 176.136 176.117 0.080 0.000 1.166 102 I CA 0.270 61.593 61.300 0.038 0.000 1.417 102 I CB 0.438 38.451 38.000 0.021 0.000 1.382 102 I HN 0.836 nan 8.210 nan 0.000 0.588 103 A N 5.088 127.979 122.820 0.118 0.000 2.556 103 A HA 0.523 4.843 4.320 -0.000 0.000 0.294 103 A C -0.494 177.155 177.584 0.108 0.000 1.091 103 A CA -0.854 51.282 52.037 0.165 0.000 0.704 103 A CB 1.428 20.666 19.000 0.397 0.000 1.300 103 A HN 0.909 nan 8.150 nan 0.000 0.406 104 N N -0.080 118.652 118.700 0.054 0.000 2.413 104 N HA 0.339 5.079 4.740 -0.000 0.000 0.266 104 N C -1.896 173.603 175.510 -0.019 0.000 1.238 104 N CA -1.680 51.376 53.050 0.010 0.000 0.972 104 N CB 1.386 39.864 38.487 -0.016 0.000 1.210 104 N HN 0.146 nan 8.380 nan 0.000 0.547 105 P HA -0.046 nan 4.420 nan 0.000 0.222 105 P C 0.818 178.039 177.300 -0.131 0.000 1.147 105 P CA 1.154 64.223 63.100 -0.051 0.000 0.790 105 P CB 0.312 31.994 31.700 -0.029 0.000 0.780 106 K N -1.582 118.736 120.400 -0.135 0.000 2.097 106 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 106 K C 1.737 178.129 176.600 -0.347 0.000 1.050 106 K CA 1.506 57.681 56.287 -0.187 0.000 0.938 106 K CB -0.944 31.480 32.500 -0.128 0.000 0.718 106 K HN 0.260 nan 8.250 nan 0.000 0.442 107 G N 1.183 109.770 108.800 -0.354 0.000 2.184 107 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 107 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 107 G C 0.016 174.804 174.900 -0.186 0.000 0.995 107 G CA 0.202 44.909 45.100 -0.654 0.000 0.651 107 G HN 0.370 nan 8.290 nan 0.000 0.511 108 E N 0.134 120.276 120.200 -0.097 0.000 2.374 108 E HA 0.583 4.933 4.350 -0.000 0.000 0.260 108 E C 0.612 177.240 176.600 0.047 0.000 1.101 108 E CA -0.722 55.672 56.400 -0.009 0.000 0.907 108 E CB 0.306 29.990 29.700 -0.026 0.000 1.014 108 E HN 0.191 nan 8.360 nan 0.000 0.427 109 M N 2.266 121.902 119.600 0.060 0.000 2.242 109 M HA 0.139 4.619 4.480 -0.000 0.000 0.344 109 M C 0.144 176.465 176.300 0.036 0.000 1.140 109 M CA 0.804 56.141 55.300 0.063 0.000 1.160 109 M CB 0.631 33.263 32.600 0.053 0.000 1.491 109 M HN 0.282 nan 8.290 nan 0.000 0.459 110 K N 1.145 121.565 120.400 0.034 0.000 3.095 110 K HA 0.539 4.858 4.320 -0.000 0.000 0.220 110 K C -0.348 176.261 176.600 0.015 0.000 1.216 110 K CA -0.438 55.861 56.287 0.019 0.000 1.167 110 K CB 0.204 32.714 32.500 0.017 0.000 1.199 110 K HN 0.878 nan 8.250 nan 0.000 0.458 111 G N -0.682 108.127 108.800 0.016 0.000 2.682 111 G HA2 0.051 4.011 3.960 -0.000 0.000 0.300 111 G HA3 0.051 4.011 3.960 -0.000 0.000 0.300 111 G C 0.117 175.025 174.900 0.012 0.000 1.396 111 G CA -0.609 44.498 45.100 0.011 0.000 1.104 111 G HN 0.050 nan 8.290 nan 0.000 0.587 112 S N 0.381 116.086 115.700 0.008 0.000 2.353 112 S HA 0.132 4.601 4.470 -0.000 0.000 0.222 112 S C 1.590 176.195 174.600 0.008 0.000 1.035 112 S CA 1.608 59.812 58.200 0.007 0.000 1.025 112 S CB -0.030 63.173 63.200 0.004 0.000 0.902 112 S HN 1.357 nan 8.310 nan 0.000 0.440 113 A N 1.284 124.108 122.820 0.006 0.000 2.325 113 A HA 0.711 5.031 4.320 -0.000 0.000 0.333 113 A C -0.254 177.333 177.584 0.005 0.000 1.155 113 A CA -0.818 51.221 52.037 0.004 0.000 0.814 113 A CB 0.368 19.369 19.000 0.001 0.000 1.206 113 A HN 0.490 nan 8.150 nan 0.000 0.482 114 I N -0.178 120.394 120.570 0.004 0.000 2.362 114 I HA 0.556 4.726 4.170 -0.000 0.000 0.289 114 I C 0.042 176.157 176.117 -0.003 0.000 0.994 114 I CA -0.328 60.974 61.300 0.003 0.000 1.158 114 I CB 1.681 39.685 38.000 0.007 0.000 1.315 114 I HN 0.452 nan 8.210 nan 0.000 0.451 115 T N 4.944 119.494 114.554 -0.006 0.000 2.907 115 T HA 0.602 4.952 4.350 -0.000 0.000 0.298 115 T C 0.354 175.045 174.700 -0.016 0.000 1.017 115 T CA 1.129 63.221 62.100 -0.012 0.000 1.118 115 T CB 0.186 69.046 68.868 -0.014 0.000 0.948 115 T HN 1.506 nan 8.240 nan 0.000 0.531 116 G N 5.249 114.037 108.800 -0.020 0.000 2.707 116 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.686 116 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.686 116 G C -3.146 171.741 174.900 -0.021 0.000 1.315 116 G CA -0.841 44.244 45.100 -0.026 0.000 0.832 116 G HN 0.730 nan 8.290 nan 0.000 0.573 117 P HA 0.647 nan 4.420 nan 0.000 0.297 117 P C 0.075 177.360 177.300 -0.024 0.000 1.303 117 P CA 0.294 63.380 63.100 -0.023 0.000 0.753 117 P CB 0.925 32.613 31.700 -0.020 0.000 1.281 118 V N -5.486 114.405 119.914 -0.039 0.000 3.178 118 V HA 0.855 4.975 4.120 -0.000 0.000 0.302 118 V C -0.254 175.782 176.094 -0.097 0.000 1.262 118 V CA -0.965 61.309 62.300 -0.043 0.000 1.030 118 V CB 1.271 33.074 31.823 -0.033 0.000 1.074 118 V HN 0.658 nan 8.190 nan 0.000 0.438 119 G N 0.500 109.227 108.800 -0.121 0.000 2.507 119 G HA2 0.450 4.410 3.960 -0.000 0.000 0.271 119 G HA3 0.450 4.410 3.960 -0.000 0.000 0.271 119 G C 0.201 174.935 174.900 -0.277 0.000 1.189 119 G CA 0.094 45.025 45.100 -0.282 0.000 0.859 119 G HN 1.142 nan 8.290 nan 0.000 0.542 120 K N -0.088 120.068 120.400 -0.407 0.000 2.025 120 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 120 K C 1.045 177.484 176.600 -0.268 0.000 1.049 120 K CA 1.167 57.257 56.287 -0.329 0.000 0.933 120 K CB 0.164 32.415 32.500 -0.414 0.000 0.714 120 K HN 0.340 nan 8.250 nan 0.000 0.438 121 E N -0.046 119.929 120.200 -0.374 0.000 2.201 121 E HA 0.151 4.500 4.350 -0.000 0.000 0.272 121 E C -0.333 176.252 176.600 -0.025 0.000 1.228 121 E CA -0.076 56.235 56.400 -0.148 0.000 1.305 121 E CB 0.140 29.809 29.700 -0.052 0.000 1.381 121 E HN 0.290 nan 8.360 nan 0.000 0.475 122 C N -1.160 118.122 119.300 -0.029 0.000 3.984 122 C HA 0.268 4.728 4.460 -0.000 0.000 0.569 122 C C 2.254 177.258 174.990 0.023 0.000 1.383 122 C CA 0.522 59.540 59.018 0.001 0.000 2.516 122 C CB -0.164 27.570 27.740 -0.010 0.000 3.723 122 C HN 0.603 nan 8.230 nan 0.000 0.541 123 A N 1.122 123.947 122.820 0.009 0.000 1.877 123 A HA -0.242 4.077 4.320 -0.000 0.000 0.216 123 A C 1.795 179.427 177.584 0.081 0.000 1.186 123 A CA 2.588 54.650 52.037 0.041 0.000 0.620 123 A CB -0.681 18.321 19.000 0.004 0.000 0.822 123 A HN 0.549 nan 8.150 nan 0.000 0.443 124 D N 0.067 120.509 120.400 0.069 0.000 2.104 124 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 124 D C 1.921 178.308 176.300 0.145 0.000 0.994 124 D CA 1.354 55.413 54.000 0.099 0.000 0.830 124 D CB -0.264 40.601 40.800 0.109 0.000 0.959 124 D HN 0.439 nan 8.370 nan 0.000 0.452 125 L N -1.329 119.987 121.223 0.155 0.000 1.994 125 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 125 L C 0.357 177.525 176.870 0.497 0.000 1.071 125 L CA 0.708 55.688 54.840 0.233 0.000 0.745 125 L CB -0.220 41.880 42.059 0.068 0.000 0.892 125 L HN 0.096 nan 8.230 nan 0.000 0.431 126 W N -0.281 121.037 121.300 0.031 0.000 2.715 126 W HA 0.413 5.073 4.660 -0.000 0.000 0.331 126 W C -2.383 174.145 176.519 0.014 0.000 1.031 126 W CA -3.065 54.292 57.345 0.021 0.000 1.237 126 W CB 0.433 29.905 29.460 0.020 0.000 1.378 126 W HN -0.244 nan 8.180 nan 0.000 0.454 127 P HA 0.405 nan 4.420 nan 0.000 0.284 127 P C 0.333 177.696 177.300 0.104 0.000 1.292 127 P CA 0.238 63.408 63.100 0.116 0.000 0.800 127 P CB 1.617 33.355 31.700 0.063 0.000 1.188 128 R N -2.136 118.404 120.500 0.066 0.000 2.902 128 R HA -0.170 4.169 4.340 -0.000 0.000 0.237 128 R C 1.552 177.900 176.300 0.080 0.000 0.777 128 R CA 1.521 57.653 56.100 0.052 0.000 1.747 128 R CB -2.725 27.591 30.300 0.027 0.000 1.248 128 R HN 0.222 nan 8.270 nan 0.000 0.577 129 V N 0.972 120.970 119.914 0.140 0.000 2.283 129 V HA -0.000 4.120 4.120 -0.000 0.000 0.243 129 V C 1.362 177.507 176.094 0.085 0.000 1.039 129 V CA 1.829 64.215 62.300 0.143 0.000 1.016 129 V CB -0.411 31.540 31.823 0.212 0.000 0.650 129 V HN 0.518 nan 8.190 nan 0.000 0.449 130 A N -1.071 121.798 122.820 0.082 0.000 2.328 130 A HA 0.610 4.930 4.320 -0.000 0.000 0.284 130 A C 0.670 178.279 177.584 0.041 0.000 1.160 130 A CA 0.860 52.922 52.037 0.042 0.000 0.818 130 A CB 1.008 20.026 19.000 0.030 0.000 1.087 130 A HN 0.473 nan 8.150 nan 0.000 0.504 131 S N 2.063 117.777 115.700 0.024 0.000 7.433 131 S HA -0.146 4.324 4.470 -0.000 0.000 0.036 131 S C 0.036 174.645 174.600 0.015 0.000 1.549 131 S CA 0.407 58.619 58.200 0.020 0.000 0.912 131 S CB -1.347 61.870 63.200 0.027 0.000 0.709 131 S HN 0.778 nan 8.310 nan 0.000 0.538 132 N N 2.304 121.016 118.700 0.020 0.000 3.115 132 N HA 0.229 4.969 4.740 -0.000 0.000 0.305 132 N C 1.147 176.664 175.510 0.012 0.000 1.305 132 N CA 0.468 53.526 53.050 0.014 0.000 1.154 132 N CB 0.514 39.011 38.487 0.017 0.000 1.454 132 N HN 0.528 nan 8.380 nan 0.000 0.551 133 S N -0.748 114.956 115.700 0.007 0.000 2.335 133 S HA 0.075 4.545 4.470 -0.000 0.000 0.217 133 S C 1.918 176.515 174.600 -0.005 0.000 1.032 133 S CA 0.967 59.167 58.200 -0.000 0.000 0.985 133 S CB -0.353 62.841 63.200 -0.009 0.000 0.896 133 S HN 0.443 nan 8.310 nan 0.000 0.445 134 G N 0.413 109.209 108.800 -0.006 0.000 2.358 134 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.224 134 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.224 134 G C 0.198 175.091 174.900 -0.011 0.000 1.073 134 G CA 0.252 45.347 45.100 -0.007 0.000 0.635 134 G HN 1.637 nan 8.290 nan 0.000 0.509 135 V N 0.393 120.297 119.914 -0.016 0.000 3.036 135 V HA 0.635 4.755 4.120 -0.000 0.000 0.288 135 V C -0.648 175.426 176.094 -0.034 0.000 1.407 135 V CA 0.170 62.457 62.300 -0.022 0.000 0.983 135 V CB 2.077 33.889 31.823 -0.018 0.000 1.128 135 V HN 1.728 nan 8.190 nan 0.000 0.439 136 V N 3.888 123.774 119.914 -0.046 0.000 2.960 136 V HA 1.031 5.151 4.120 -0.000 0.000 0.315 136 V C 0.228 176.266 176.094 -0.093 0.000 1.087 136 V CA -0.196 62.060 62.300 -0.073 0.000 0.982 136 V CB 1.310 33.086 31.823 -0.077 0.000 1.039 136 V HN 2.129 nan 8.190 nan 0.000 0.437 137 V N 0.000 119.826 119.914 -0.146 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.197 62.300 -0.172 0.000 1.235 137 V CB 0.000 31.738 31.823 -0.141 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556