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 1jd1_1_E DATA FIRST_RESID 5 DATA SEQUENCE LTPVICESAP AAAASYSHAM KVNNLIFLSG QIPVTPDNKL VEGSIADKAE DATA SEQUENCE QVIQNIKNVL EASNSSLDRV VKVNIFLADI NHFAEFNSVY AKYFNTHKPA DATA SEQUENCE RSCVAVAALP LGVDMEMEAI AAE 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.892 176.870 0.036 0.000 1.165 5 L CA 0.000 54.860 54.840 0.034 0.000 0.813 5 L CB 0.000 42.070 42.059 0.019 0.000 0.961 6 T N 4.389 118.973 114.554 0.049 0.000 2.864 6 T HA 0.631 4.981 4.350 0.001 0.000 0.310 6 T C -2.753 171.981 174.700 0.058 0.000 1.040 6 T CA -1.301 60.828 62.100 0.048 0.000 0.977 6 T CB 1.564 70.461 68.868 0.048 0.000 0.976 6 T HN 0.636 nan 8.240 nan 0.000 0.459 7 P HA 0.267 nan 4.420 nan 0.000 0.269 7 P C -0.912 176.429 177.300 0.068 0.000 1.215 7 P CA -0.402 62.732 63.100 0.056 0.000 0.780 7 P CB 0.643 32.365 31.700 0.038 0.000 0.898 8 V N 4.551 124.519 119.914 0.089 0.000 2.482 8 V HA 0.368 4.488 4.120 0.001 0.000 0.295 8 V C -0.035 176.152 176.094 0.154 0.000 1.026 8 V CA -0.312 62.053 62.300 0.109 0.000 0.856 8 V CB 1.281 33.175 31.823 0.118 0.000 1.001 8 V HN 0.380 nan 8.190 nan 0.000 0.424 9 I N 4.474 125.134 120.570 0.150 0.000 2.362 9 I HA 0.419 4.590 4.170 0.001 0.000 0.289 9 I C -0.263 175.987 176.117 0.222 0.000 0.994 9 I CA -0.320 61.126 61.300 0.244 0.000 1.158 9 I CB 1.614 39.690 38.000 0.127 0.000 1.315 9 I HN 0.623 nan 8.210 nan 0.000 0.451 10 C N 7.612 127.075 119.300 0.272 0.000 2.271 10 C HA 0.314 4.774 4.460 0.001 0.000 0.323 10 C C 1.538 176.481 174.990 -0.078 0.000 1.245 10 C CA -0.567 58.441 59.018 -0.017 0.000 1.548 10 C CB 0.022 27.663 27.740 -0.164 0.000 2.214 10 C HN 0.875 nan 8.230 nan 0.000 0.477 11 E N 3.176 123.372 120.200 -0.007 0.000 2.153 11 E HA -0.136 4.215 4.350 0.001 0.000 0.194 11 E C 2.098 178.676 176.600 -0.037 0.000 0.988 11 E CA 1.619 58.019 56.400 -0.000 0.000 0.811 11 E CB -0.649 29.058 29.700 0.011 0.000 0.746 11 E HN 0.897 nan 8.360 nan 0.000 0.466 12 S N 1.145 116.808 115.700 -0.060 0.000 2.555 12 S HA 0.291 4.761 4.470 0.001 0.000 0.230 12 S C 1.242 175.784 174.600 -0.096 0.000 0.978 12 S CA 0.594 58.759 58.200 -0.059 0.000 0.934 12 S CB -0.074 63.099 63.200 -0.045 0.000 0.766 12 S HN 0.317 nan 8.310 nan 0.000 0.533 13 A N 1.507 124.206 122.820 -0.201 0.000 2.293 13 A HA 0.683 5.004 4.320 0.001 0.000 0.302 13 A C -2.656 174.853 177.584 -0.124 0.000 1.119 13 A CA -1.584 50.278 52.037 -0.291 0.000 0.823 13 A CB 0.197 18.685 19.000 -0.853 0.000 1.097 13 A HN 0.187 nan 8.150 nan 0.000 0.491 14 P HA 0.266 nan 4.420 nan 0.000 0.270 14 P C -0.242 177.176 177.300 0.196 0.000 1.223 14 P CA 0.158 63.307 63.100 0.082 0.000 0.785 14 P CB 0.503 32.257 31.700 0.092 0.000 0.923 15 A N 2.106 125.001 122.820 0.126 0.000 2.477 15 A HA 0.463 4.783 4.320 0.001 0.000 0.246 15 A C 0.478 178.075 177.584 0.022 0.000 1.078 15 A CA -0.079 52.013 52.037 0.091 0.000 0.770 15 A CB -0.542 18.471 19.000 0.023 0.000 1.011 15 A HN 0.604 nan 8.150 nan 0.000 0.494 16 A N 1.777 124.496 122.820 -0.170 0.000 2.546 16 A HA 0.425 4.745 4.320 0.001 0.000 0.243 16 A C 1.386 178.757 177.584 -0.355 0.000 1.063 16 A CA 0.408 52.135 52.037 -0.517 0.000 0.757 16 A CB -0.194 18.149 19.000 -1.095 0.000 0.991 16 A HN 1.998 nan 8.150 nan 0.000 0.503 17 A N 1.975 124.704 122.820 -0.152 0.000 2.206 17 A HA 0.478 4.799 4.320 0.001 0.000 0.211 17 A C 1.144 178.714 177.584 -0.022 0.000 1.158 17 A CA 1.613 53.653 52.037 0.004 0.000 0.761 17 A CB -0.442 18.646 19.000 0.147 0.000 0.801 17 A HN 2.163 nan 8.150 nan 0.000 0.473 18 A N -1.799 120.916 122.820 -0.176 0.000 2.524 18 A HA 0.606 4.926 4.320 0.001 0.000 0.303 18 A C 0.103 177.533 177.584 -0.257 0.000 1.195 18 A CA 0.232 52.228 52.037 -0.069 0.000 0.651 18 A CB -0.223 18.892 19.000 0.190 0.000 1.323 18 A HN 0.400 nan 8.150 nan 0.000 0.479 19 S N 0.627 116.292 115.700 -0.058 0.000 3.829 19 S HA 0.503 4.974 4.470 0.001 0.000 0.250 19 S C -0.960 173.660 174.600 0.033 0.000 1.263 19 S CA 0.117 58.277 58.200 -0.067 0.000 0.955 19 S CB -1.599 61.593 63.200 -0.015 0.000 1.611 19 S HN 1.192 nan 8.310 nan 0.000 0.483 20 Y N -0.388 119.874 120.300 -0.063 0.000 2.581 20 Y HA 0.717 5.267 4.550 0.001 0.000 0.337 20 Y C -0.345 175.484 175.900 -0.119 0.000 1.108 20 Y CA -1.386 56.674 58.100 -0.067 0.000 1.033 20 Y CB 0.334 38.767 38.460 -0.045 0.000 1.318 20 Y HN 0.059 nan 8.280 nan 0.000 0.459 21 S N 1.210 116.980 115.700 0.116 0.000 2.652 21 S HA 0.182 4.653 4.470 0.001 0.000 0.270 21 S C 0.617 175.274 174.600 0.094 0.000 1.243 21 S CA -0.649 57.550 58.200 -0.002 0.000 0.999 21 S CB 0.343 63.569 63.200 0.044 0.000 0.973 21 S HN 0.806 nan 8.310 nan 0.000 0.544 22 H N 0.429 119.603 119.070 0.173 0.000 2.457 22 H HA 0.228 4.784 4.556 0.001 0.000 0.294 22 H C 0.733 176.151 175.328 0.151 0.000 1.064 22 H CA 1.143 57.300 56.048 0.182 0.000 1.330 22 H CB 0.049 29.882 29.762 0.118 0.000 1.395 22 H HN 0.614 nan 8.280 nan 0.000 0.541 23 A N 0.090 123.046 122.820 0.227 0.000 2.601 23 A HA 0.540 4.860 4.320 0.001 0.000 0.291 23 A C -1.416 176.260 177.584 0.153 0.000 1.075 23 A CA -0.686 51.461 52.037 0.182 0.000 0.671 23 A CB 1.976 21.073 19.000 0.162 0.000 1.277 23 A HN 0.095 nan 8.150 nan 0.000 0.417 24 M N 0.965 120.667 119.600 0.169 0.000 2.267 24 M HA 0.502 4.982 4.480 0.001 0.000 0.289 24 M C -1.582 174.832 176.300 0.190 0.000 1.043 24 M CA -0.147 55.239 55.300 0.144 0.000 0.928 24 M CB 1.781 34.444 32.600 0.105 0.000 1.613 24 M HN 0.534 nan 8.290 nan 0.000 0.450 25 K N 3.238 123.722 120.400 0.141 0.000 2.185 25 K HA 0.635 4.955 4.320 0.001 0.000 0.269 25 K C -1.284 175.395 176.600 0.133 0.000 0.987 25 K CA -0.902 55.472 56.287 0.145 0.000 0.865 25 K CB 2.322 34.879 32.500 0.095 0.000 1.090 25 K HN 0.550 nan 8.250 nan 0.000 0.450 26 V N 5.335 125.353 119.914 0.173 0.000 2.275 26 V HA 0.152 4.272 4.120 0.001 0.000 0.272 26 V C -0.308 175.852 176.094 0.109 0.000 1.028 26 V CA -0.047 62.329 62.300 0.128 0.000 0.810 26 V CB -0.464 31.446 31.823 0.145 0.000 1.043 26 V HN 0.939 nan 8.190 nan 0.000 0.453 27 N N 4.247 122.991 118.700 0.074 0.000 1.347 27 N HA -0.319 4.421 4.740 0.001 0.000 0.148 27 N C 1.289 176.834 175.510 0.058 0.000 0.780 27 N CA 2.550 55.635 53.050 0.058 0.000 1.015 27 N CB -1.201 37.318 38.487 0.053 0.000 1.262 27 N HN 0.879 nan 8.380 nan 0.000 0.496 28 N N 0.166 118.897 118.700 0.051 0.000 2.398 28 N HA 0.241 4.981 4.740 0.001 0.000 0.188 28 N C 0.162 175.692 175.510 0.033 0.000 1.122 28 N CA 0.549 53.621 53.050 0.038 0.000 0.866 28 N CB 0.104 38.607 38.487 0.026 0.000 0.970 28 N HN 0.313 nan 8.380 nan 0.000 0.462 29 L N 1.111 122.368 121.223 0.057 0.000 2.307 29 L HA 0.594 4.934 4.340 0.001 0.000 0.282 29 L C -0.335 176.558 176.870 0.039 0.000 1.051 29 L CA -0.653 54.197 54.840 0.016 0.000 0.804 29 L CB 1.315 43.408 42.059 0.056 0.000 1.197 29 L HN 0.261 nan 8.230 nan 0.000 0.431 30 I N 4.034 124.555 120.570 -0.080 0.000 2.382 30 I HA 0.275 4.446 4.170 0.001 0.000 0.286 30 I C -0.839 175.190 176.117 -0.148 0.000 1.002 30 I CA -0.394 60.900 61.300 -0.010 0.000 1.135 30 I CB 1.303 39.307 38.000 0.006 0.000 1.288 30 I HN 0.284 nan 8.210 nan 0.000 0.448 31 F N 6.726 126.702 119.950 0.043 0.000 2.385 31 F HA 0.459 4.986 4.527 0.001 0.000 0.360 31 F C -0.194 175.637 175.800 0.051 0.000 1.122 31 F CA -0.570 57.455 58.000 0.041 0.000 1.090 31 F CB 1.100 40.119 39.000 0.031 0.000 1.150 31 F HN 0.181 nan 8.300 nan 0.000 0.472 32 L N 2.475 123.791 121.223 0.155 0.000 2.325 32 L HA 0.448 4.788 4.340 0.001 0.000 0.279 32 L C 0.444 177.389 176.870 0.126 0.000 1.054 32 L CA -0.091 54.832 54.840 0.139 0.000 0.804 32 L CB 1.369 43.490 42.059 0.104 0.000 1.200 32 L HN 0.487 nan 8.230 nan 0.000 0.436 33 S N 0.432 116.198 115.700 0.111 0.000 2.614 33 S HA 0.444 4.915 4.470 0.001 0.000 0.265 33 S C 0.412 175.022 174.600 0.018 0.000 1.303 33 S CA -0.408 57.795 58.200 0.004 0.000 1.000 33 S CB 0.918 64.084 63.200 -0.056 0.000 0.935 33 S HN 0.831 nan 8.310 nan 0.000 0.551 34 G N 1.444 110.209 108.800 -0.060 0.000 2.343 34 G HA2 0.289 4.249 3.960 0.001 0.000 0.254 34 G HA3 0.289 4.249 3.960 0.001 0.000 0.254 34 G C -0.458 174.470 174.900 0.047 0.000 1.277 34 G CA -0.334 44.773 45.100 0.012 0.000 0.909 34 G HN 0.429 nan 8.290 nan 0.000 0.502 35 Q N 0.568 120.420 119.800 0.088 0.000 2.245 35 Q HA 0.512 4.852 4.340 0.001 0.000 0.256 35 Q C 0.401 176.453 176.000 0.087 0.000 0.942 35 Q CA -0.439 55.425 55.803 0.101 0.000 0.896 35 Q CB 2.295 31.092 28.738 0.099 0.000 1.272 35 Q HN 0.719 nan 8.270 nan 0.000 0.442 36 I N -1.663 118.957 120.570 0.084 0.000 3.067 36 I HA 0.573 4.743 4.170 0.001 0.000 0.312 36 I C -2.082 174.074 176.117 0.064 0.000 1.073 36 I CA -2.692 58.650 61.300 0.069 0.000 1.016 36 I CB 1.419 39.456 38.000 0.061 0.000 1.227 36 I HN 0.241 nan 8.210 nan 0.000 0.456 37 P HA -0.208 nan 4.420 nan 0.000 0.222 37 P C -0.235 177.092 177.300 0.046 0.000 0.846 37 P CA 1.139 64.268 63.100 0.049 0.000 1.068 37 P CB -0.186 31.539 31.700 0.041 0.000 0.669 38 V N -2.684 117.255 119.914 0.041 0.000 3.858 38 V HA -0.196 3.925 4.120 0.001 0.000 0.532 38 V C 0.727 176.842 176.094 0.034 0.000 0.683 38 V CA 1.169 63.493 62.300 0.040 0.000 2.076 38 V CB -2.497 29.357 31.823 0.051 0.000 2.467 38 V HN 0.743 nan 8.190 nan 0.000 0.517 39 T N 5.856 120.427 114.554 0.027 0.000 2.766 39 T HA 0.525 4.876 4.350 0.001 0.000 0.295 39 T C -0.702 174.010 174.700 0.020 0.000 1.024 39 T CA -0.826 61.287 62.100 0.021 0.000 1.018 39 T CB 0.163 69.041 68.868 0.017 0.000 1.002 39 T HN 0.534 nan 8.240 nan 0.000 0.532 40 P HA 0.147 nan 4.420 nan 0.000 0.228 40 P C 0.703 178.011 177.300 0.013 0.000 1.151 40 P CA 1.220 64.324 63.100 0.007 0.000 0.770 40 P CB -0.122 31.576 31.700 -0.003 0.000 0.786 41 D N -1.770 118.638 120.400 0.014 0.000 2.538 41 D HA 0.262 4.902 4.640 0.001 0.000 0.234 41 D C 0.877 177.188 176.300 0.018 0.000 1.191 41 D CA 0.415 54.424 54.000 0.015 0.000 0.828 41 D CB -1.774 39.033 40.800 0.012 0.000 0.981 41 D HN 0.224 nan 8.370 nan 0.000 0.490 42 N N -1.679 117.036 118.700 0.024 0.000 2.678 42 N HA 0.019 4.759 4.740 0.001 0.000 0.249 42 N C 0.667 176.193 175.510 0.026 0.000 1.119 42 N CA 1.941 55.009 53.050 0.029 0.000 0.718 42 N CB -2.450 36.052 38.487 0.025 0.000 1.060 42 N HN 1.475 nan 8.380 nan 0.000 0.552 43 K N -0.931 119.483 120.400 0.024 0.000 2.164 43 K HA 1.066 5.387 4.320 0.001 0.000 0.258 43 K C 0.625 177.240 176.600 0.024 0.000 0.951 43 K CA 0.166 56.466 56.287 0.021 0.000 0.844 43 K CB 0.739 33.250 32.500 0.017 0.000 1.099 43 K HN 1.956 nan 8.250 nan 0.000 0.435 44 L N 1.034 122.271 121.223 0.024 0.000 2.417 44 L HA 0.671 5.012 4.340 0.001 0.000 0.268 44 L C 0.620 177.504 176.870 0.023 0.000 1.158 44 L CA -0.711 54.144 54.840 0.025 0.000 0.819 44 L CB 0.525 42.599 42.059 0.024 0.000 1.112 44 L HN 0.630 nan 8.230 nan 0.000 0.458 45 V N 1.658 121.587 119.914 0.024 0.000 2.546 45 V HA 0.641 4.761 4.120 0.001 0.000 0.284 45 V C 0.581 176.686 176.094 0.019 0.000 1.050 45 V CA 0.112 62.425 62.300 0.022 0.000 0.981 45 V CB 0.825 32.663 31.823 0.025 0.000 0.990 45 V HN 1.276 nan 8.190 nan 0.000 0.474 46 E N 1.988 122.198 120.200 0.016 0.000 2.238 46 E HA 0.814 5.164 4.350 0.001 0.000 0.267 46 E C 0.242 176.850 176.600 0.012 0.000 0.887 46 E CA -0.084 56.325 56.400 0.014 0.000 0.769 46 E CB 1.850 31.559 29.700 0.014 0.000 1.187 46 E HN 1.572 nan 8.360 nan 0.000 0.416 47 G N 0.293 109.099 108.800 0.010 0.000 2.233 47 G HA2 0.372 4.332 3.960 0.001 0.000 0.162 47 G HA3 0.372 4.332 3.960 0.001 0.000 0.162 47 G C 0.436 175.337 174.900 0.001 0.000 1.327 47 G CA 0.411 45.516 45.100 0.008 0.000 1.187 47 G HN 1.726 nan 8.290 nan 0.000 0.479 48 S N 0.078 115.779 115.700 0.001 0.000 2.652 48 S HA 0.590 5.061 4.470 0.001 0.000 0.270 48 S C 1.613 176.199 174.600 -0.023 0.000 1.243 48 S CA -0.122 58.073 58.200 -0.008 0.000 0.999 48 S CB 1.089 64.291 63.200 0.004 0.000 0.973 48 S HN 0.698 nan 8.310 nan 0.000 0.544 49 I N 1.166 121.703 120.570 -0.055 0.000 2.208 49 I HA -0.157 4.013 4.170 0.001 0.000 0.245 49 I C 2.854 178.982 176.117 0.019 0.000 1.097 49 I CA 1.853 63.109 61.300 -0.073 0.000 1.363 49 I CB -2.287 35.633 38.000 -0.132 0.000 1.051 49 I HN 0.874 nan 8.210 nan 0.000 0.413 50 A N 0.496 123.329 122.820 0.021 0.000 1.933 50 A HA -0.216 4.104 4.320 0.001 0.000 0.218 50 A C 2.023 179.627 177.584 0.034 0.000 1.175 50 A CA 1.820 53.875 52.037 0.030 0.000 0.628 50 A CB -0.558 18.455 19.000 0.021 0.000 0.814 50 A HN 0.387 nan 8.150 nan 0.000 0.444 51 D N -0.305 120.110 120.400 0.026 0.000 2.144 51 D HA -0.109 4.532 4.640 0.001 0.000 0.200 51 D C 1.903 178.223 176.300 0.034 0.000 0.978 51 D CA 1.360 55.376 54.000 0.027 0.000 0.833 51 D CB -0.150 40.661 40.800 0.018 0.000 0.961 51 D HN 0.500 nan 8.370 nan 0.000 0.470 52 K N 0.782 121.204 120.400 0.037 0.000 2.103 52 K HA 0.017 4.338 4.320 0.001 0.000 0.204 52 K C 2.159 178.811 176.600 0.086 0.000 1.052 52 K CA 0.881 57.198 56.287 0.050 0.000 0.945 52 K CB 0.007 32.528 32.500 0.036 0.000 0.722 52 K HN -0.025 nan 8.250 nan 0.000 0.443 53 A N 1.392 124.287 122.820 0.124 0.000 1.933 53 A HA -0.228 4.092 4.320 0.001 0.000 0.218 53 A C 2.069 179.689 177.584 0.061 0.000 1.175 53 A CA 1.749 53.897 52.037 0.184 0.000 0.628 53 A CB -0.406 18.684 19.000 0.149 0.000 0.814 53 A HN 0.242 nan 8.150 nan 0.000 0.444 54 E N -0.334 119.885 120.200 0.031 0.000 2.038 54 E HA -0.263 4.087 4.350 0.001 0.000 0.195 54 E C 2.180 178.766 176.600 -0.024 0.000 1.000 54 E CA 1.968 58.370 56.400 0.004 0.000 0.803 54 E CB -0.296 29.433 29.700 0.048 0.000 0.750 54 E HN 0.599 nan 8.360 nan 0.000 0.448 55 Q N -0.086 119.720 119.800 0.010 0.000 2.079 55 Q HA -0.081 4.260 4.340 0.001 0.000 0.200 55 Q C 2.194 178.195 176.000 0.003 0.000 0.974 55 Q CA 2.053 57.861 55.803 0.009 0.000 0.840 55 Q CB -0.746 28.006 28.738 0.024 0.000 0.898 55 Q HN 0.356 nan 8.270 nan 0.000 0.430 56 V N 0.450 120.381 119.914 0.028 0.000 2.255 56 V HA -0.256 3.864 4.120 0.001 0.000 0.247 56 V C 2.279 178.379 176.094 0.010 0.000 1.051 56 V CA 2.585 64.915 62.300 0.051 0.000 1.018 56 V CB -0.750 31.141 31.823 0.113 0.000 0.641 56 V HN 0.400 nan 8.190 nan 0.000 0.445 57 I N -0.414 120.113 120.570 -0.072 0.000 2.493 57 I HA -0.219 3.951 4.170 0.001 0.000 0.254 57 I C 2.677 178.660 176.117 -0.224 0.000 1.160 57 I CA 1.012 62.181 61.300 -0.219 0.000 1.445 57 I CB -0.238 37.382 38.000 -0.632 0.000 1.086 57 I HN 0.460 nan 8.210 nan 0.000 0.433 58 Q N 0.683 120.391 119.800 -0.154 0.000 2.119 58 Q HA -0.122 4.219 4.340 0.001 0.000 0.201 58 Q C 1.969 177.950 176.000 -0.033 0.000 0.972 58 Q CA 1.259 57.020 55.803 -0.070 0.000 0.847 58 Q CB -0.371 28.353 28.738 -0.024 0.000 0.903 58 Q HN 0.528 nan 8.270 nan 0.000 0.433 59 N N 0.448 119.136 118.700 -0.019 0.000 2.142 59 N HA -0.099 4.642 4.740 0.001 0.000 0.186 59 N C 1.786 177.297 175.510 0.002 0.000 1.023 59 N CA 0.765 53.810 53.050 -0.007 0.000 0.852 59 N CB -0.195 38.302 38.487 0.017 0.000 0.998 59 N HN 0.208 nan 8.380 nan 0.000 0.424 60 I N 1.563 122.144 120.570 0.018 0.000 2.226 60 I HA -0.221 3.950 4.170 0.001 0.000 0.245 60 I C 2.310 178.448 176.117 0.035 0.000 1.100 60 I CA 1.068 62.396 61.300 0.047 0.000 1.374 60 I CB -0.883 37.166 38.000 0.081 0.000 1.057 60 I HN 0.200 nan 8.210 nan 0.000 0.413 61 K N 1.340 121.745 120.400 0.009 0.000 2.032 61 K HA -0.200 4.120 4.320 0.001 0.000 0.209 61 K C 1.833 178.439 176.600 0.010 0.000 1.048 61 K CA 2.003 58.299 56.287 0.015 0.000 0.927 61 K CB -0.096 32.410 32.500 0.010 0.000 0.712 61 K HN 0.381 nan 8.250 nan 0.000 0.441 62 N N -0.313 118.384 118.700 -0.004 0.000 2.120 62 N HA -0.161 4.579 4.740 0.001 0.000 0.188 62 N C 1.683 177.183 175.510 -0.016 0.000 1.024 62 N CA 1.330 54.371 53.050 -0.016 0.000 0.852 62 N CB 0.014 38.480 38.487 -0.036 0.000 1.003 62 N HN -0.041 nan 8.380 nan 0.000 0.424 63 V N 1.493 121.400 119.914 -0.013 0.000 2.407 63 V HA -0.186 3.935 4.120 0.001 0.000 0.248 63 V C 2.144 178.260 176.094 0.036 0.000 1.055 63 V CA 1.341 63.647 62.300 0.010 0.000 1.049 63 V CB -0.536 31.313 31.823 0.043 0.000 0.662 63 V HN 0.310 nan 8.190 nan 0.000 0.455 64 L N 0.176 121.420 121.223 0.036 0.000 2.046 64 L HA -0.174 4.166 4.340 0.001 0.000 0.208 64 L C 3.045 179.930 176.870 0.026 0.000 1.077 64 L CA 2.026 56.889 54.840 0.038 0.000 0.747 64 L CB -1.018 41.067 42.059 0.043 0.000 0.896 64 L HN 0.519 nan 8.230 nan 0.000 0.432 65 E N 0.489 120.699 120.200 0.017 0.000 2.058 65 E HA -0.214 4.137 4.350 0.001 0.000 0.194 65 E C 2.244 178.853 176.600 0.015 0.000 0.997 65 E CA 1.529 57.936 56.400 0.011 0.000 0.801 65 E CB -0.904 28.799 29.700 0.005 0.000 0.746 65 E HN 0.574 nan 8.360 nan 0.000 0.450 66 A N 0.523 123.353 122.820 0.017 0.000 2.070 66 A HA 0.025 4.345 4.320 0.001 0.000 0.220 66 A C 2.407 180.013 177.584 0.037 0.000 1.159 66 A CA 1.783 53.836 52.037 0.025 0.000 0.656 66 A CB -0.180 18.836 19.000 0.026 0.000 0.800 66 A HN 0.386 nan 8.150 nan 0.000 0.453 67 S N -0.467 115.257 115.700 0.041 0.000 2.605 67 S HA 0.098 4.568 4.470 0.001 0.000 0.217 67 S C 0.601 175.221 174.600 0.033 0.000 0.958 67 S CA 0.194 58.422 58.200 0.046 0.000 0.919 67 S CB -0.567 62.666 63.200 0.056 0.000 0.780 67 S HN 0.787 nan 8.310 nan 0.000 0.507 68 N N 0.908 119.623 118.700 0.024 0.000 2.780 68 N HA -0.180 4.561 4.740 0.001 0.000 0.247 68 N C -0.495 175.022 175.510 0.012 0.000 1.076 68 N CA 0.483 53.543 53.050 0.016 0.000 0.688 68 N CB -0.939 37.559 38.487 0.018 0.000 0.957 68 N HN 0.356 nan 8.380 nan 0.000 0.551 69 S N -1.078 114.628 115.700 0.011 0.000 2.840 69 S HA 0.857 5.328 4.470 0.001 0.000 0.307 69 S C -1.078 173.523 174.600 0.002 0.000 1.180 69 S CA 0.332 58.535 58.200 0.005 0.000 0.846 69 S CB 2.015 65.221 63.200 0.010 0.000 1.233 69 S HN 0.606 nan 8.310 nan 0.000 0.548 70 S N -0.088 115.610 115.700 -0.003 0.000 2.625 70 S HA 0.518 4.988 4.470 0.001 0.000 0.271 70 S C 0.520 175.129 174.600 0.015 0.000 1.161 70 S CA -0.855 57.343 58.200 -0.005 0.000 0.820 70 S CB 0.522 63.704 63.200 -0.032 0.000 1.137 70 S HN 0.562 nan 8.310 nan 0.000 0.470 71 L N 0.508 121.750 121.223 0.030 0.000 2.131 71 L HA 0.025 4.366 4.340 0.001 0.000 0.210 71 L C 2.725 179.662 176.870 0.112 0.000 1.092 71 L CA 2.064 56.975 54.840 0.117 0.000 0.759 71 L CB -1.022 41.052 42.059 0.025 0.000 0.903 71 L HN 1.013 nan 8.230 nan 0.000 0.435 72 D N -0.306 120.041 120.400 -0.088 0.000 2.378 72 D HA -0.058 4.583 4.640 0.001 0.000 0.227 72 D C 2.038 177.938 176.300 -0.667 0.000 1.012 72 D CA 0.442 54.199 54.000 -0.406 0.000 0.905 72 D CB -0.246 40.403 40.800 -0.253 0.000 0.895 72 D HN 0.360 nan 8.370 nan 0.000 0.532 73 R N -0.706 119.645 120.500 -0.248 0.000 2.509 73 R HA 0.251 4.591 4.340 0.001 0.000 0.300 73 R C -0.106 176.206 176.300 0.021 0.000 0.985 73 R CA -0.153 55.869 56.100 -0.129 0.000 1.092 73 R CB 1.463 31.724 30.300 -0.065 0.000 1.237 73 R HN 0.261 nan 8.270 nan 0.000 0.546 74 V N 1.103 121.095 119.914 0.130 0.000 2.614 74 V HA -0.009 4.112 4.120 0.001 0.000 0.291 74 V C 1.317 177.526 176.094 0.192 0.000 1.049 74 V CA 0.232 62.627 62.300 0.158 0.000 1.038 74 V CB 1.730 33.668 31.823 0.193 0.000 0.980 74 V HN -0.010 nan 8.190 nan 0.000 0.481 75 V N 3.203 123.144 119.914 0.044 0.000 2.581 75 V HA 0.207 4.327 4.120 0.001 0.000 0.240 75 V C 0.489 176.551 176.094 -0.052 0.000 1.054 75 V CA 0.850 63.152 62.300 0.003 0.000 1.076 75 V CB 0.130 31.928 31.823 -0.043 0.000 0.748 75 V HN 0.848 nan 8.190 nan 0.000 0.474 76 K N -0.216 120.139 120.400 -0.075 0.000 2.523 76 K HA 0.625 4.946 4.320 0.001 0.000 0.257 76 K C -1.784 174.763 176.600 -0.087 0.000 0.932 76 K CA -0.320 55.915 56.287 -0.087 0.000 0.812 76 K CB 2.363 34.821 32.500 -0.071 0.000 1.326 76 K HN -0.102 nan 8.250 nan 0.000 0.433 77 V N 3.931 123.784 119.914 -0.102 0.000 2.656 77 V HA 0.553 4.673 4.120 0.001 0.000 0.307 77 V C -0.888 175.126 176.094 -0.133 0.000 1.051 77 V CA -0.923 61.324 62.300 -0.088 0.000 0.893 77 V CB 2.091 33.872 31.823 -0.070 0.000 0.999 77 V HN 0.812 nan 8.190 nan 0.000 0.426 78 N N 2.677 121.287 118.700 -0.150 0.000 2.354 78 N HA 0.625 5.366 4.740 0.001 0.000 0.287 78 N C -1.308 173.925 175.510 -0.461 0.000 1.016 78 N CA -0.210 52.645 53.050 -0.325 0.000 0.871 78 N CB 2.408 40.735 38.487 -0.265 0.000 1.299 78 N HN 0.369 nan 8.380 nan 0.000 0.482 79 I N 2.741 122.932 120.570 -0.633 0.000 2.433 79 I HA 0.544 4.714 4.170 0.001 0.000 0.292 79 I C -0.674 174.954 176.117 -0.815 0.000 1.001 79 I CA -0.725 60.214 61.300 -0.602 0.000 1.119 79 I CB 0.614 38.282 38.000 -0.553 0.000 1.289 79 I HN 0.353 nan 8.210 nan 0.000 0.438 80 F N 5.042 124.870 119.950 -0.203 0.000 2.493 80 F HA 0.725 5.253 4.527 0.001 0.000 0.329 80 F C -0.088 175.605 175.800 -0.178 0.000 1.126 80 F CA -0.609 57.299 58.000 -0.153 0.000 0.937 80 F CB 1.468 40.408 39.000 -0.100 0.000 1.146 80 F HN 0.205 nan 8.300 nan 0.000 0.442 81 L N 2.522 123.740 121.223 -0.008 0.000 2.334 81 L HA 0.613 4.953 4.340 0.001 0.000 0.276 81 L C 0.922 177.815 176.870 0.038 0.000 1.014 81 L CA -0.835 53.991 54.840 -0.024 0.000 0.815 81 L CB 1.945 43.971 42.059 -0.055 0.000 1.268 81 L HN 0.805 nan 8.230 nan 0.000 0.428 82 A N 0.605 123.463 122.820 0.065 0.000 2.119 82 A HA -0.008 4.312 4.320 0.001 0.000 0.216 82 A C 0.415 178.012 177.584 0.022 0.000 1.152 82 A CA 0.939 53.008 52.037 0.054 0.000 0.708 82 A CB -0.150 18.893 19.000 0.071 0.000 0.805 82 A HN 0.748 nan 8.150 nan 0.000 0.460 83 D N -1.284 119.121 120.400 0.009 0.000 2.855 83 D HA 0.269 4.909 4.640 0.001 0.000 0.241 83 D C 0.393 176.611 176.300 -0.136 0.000 1.277 83 D CA -0.570 53.341 54.000 -0.149 0.000 0.918 83 D CB 1.339 41.861 40.800 -0.464 0.000 1.462 83 D HN -0.059 nan 8.370 nan 0.000 0.559 84 I N 3.983 124.496 120.570 -0.094 0.000 2.335 84 I HA -0.199 3.971 4.170 0.001 0.000 0.251 84 I C 1.494 177.579 176.117 -0.053 0.000 1.129 84 I CA 1.310 62.577 61.300 -0.054 0.000 1.402 84 I CB -0.161 37.814 38.000 -0.041 0.000 1.069 84 I HN 0.381 nan 8.210 nan 0.000 0.424 85 N N -0.052 118.576 118.700 -0.120 0.000 2.585 85 N HA -0.176 4.565 4.740 0.001 0.000 0.188 85 N C 1.135 176.644 175.510 -0.001 0.000 1.102 85 N CA 1.007 54.004 53.050 -0.088 0.000 0.920 85 N CB -0.549 37.859 38.487 -0.131 0.000 0.963 85 N HN 0.662 nan 8.380 nan 0.000 0.447 86 H N -1.827 117.262 119.070 0.033 0.000 2.539 86 H HA 0.092 4.648 4.556 0.001 0.000 0.269 86 H C 2.066 177.452 175.328 0.095 0.000 0.980 86 H CA 0.088 56.172 56.048 0.060 0.000 1.152 86 H CB -0.022 29.771 29.762 0.051 0.000 1.407 86 H HN 0.183 nan 8.280 nan 0.000 0.564 87 F N 1.528 121.579 119.950 0.169 0.000 2.025 87 F HA -0.195 4.333 4.527 0.001 0.000 0.297 87 F C 2.787 178.691 175.800 0.173 0.000 1.132 87 F CA 1.516 59.603 58.000 0.145 0.000 1.191 87 F CB -1.383 37.657 39.000 0.068 0.000 0.963 87 F HN 0.455 nan 8.300 nan 0.000 0.481 88 A N -0.652 122.242 122.820 0.123 0.000 1.859 88 A HA -0.283 4.038 4.320 0.001 0.000 0.217 88 A C 2.026 179.676 177.584 0.110 0.000 1.198 88 A CA 2.214 54.311 52.037 0.100 0.000 0.629 88 A CB -1.501 17.543 19.000 0.074 0.000 0.830 88 A HN 0.743 nan 8.150 nan 0.000 0.446 89 E N -1.637 118.640 120.200 0.130 0.000 2.085 89 E HA -0.213 4.137 4.350 0.001 0.000 0.194 89 E C 1.753 178.422 176.600 0.115 0.000 0.994 89 E CA 1.447 57.912 56.400 0.108 0.000 0.801 89 E CB -0.262 29.503 29.700 0.108 0.000 0.743 89 E HN 0.618 nan 8.360 nan 0.000 0.453 90 F N 1.811 121.793 119.950 0.055 0.000 2.084 90 F HA -0.180 4.348 4.527 0.001 0.000 0.296 90 F C 1.925 177.781 175.800 0.093 0.000 1.111 90 F CA 1.579 59.614 58.000 0.057 0.000 1.224 90 F CB -0.378 38.640 39.000 0.030 0.000 0.991 90 F HN 0.020 nan 8.300 nan 0.000 0.471 91 N N 0.438 119.174 118.700 0.061 0.000 2.094 91 N HA -0.202 4.538 4.740 0.001 0.000 0.191 91 N C 2.049 177.554 175.510 -0.008 0.000 1.023 91 N CA 1.669 54.727 53.050 0.013 0.000 0.857 91 N CB -0.825 37.710 38.487 0.080 0.000 1.013 91 N HN 0.291 nan 8.380 nan 0.000 0.426 92 S N 0.453 116.151 115.700 -0.002 0.000 2.365 92 S HA -0.098 4.373 4.470 0.001 0.000 0.225 92 S C 2.248 176.836 174.600 -0.019 0.000 1.039 92 S CA 1.210 59.412 58.200 0.002 0.000 1.033 92 S CB -0.328 62.880 63.200 0.013 0.000 0.887 92 S HN 0.137 nan 8.310 nan 0.000 0.447 93 V N 0.193 120.062 119.914 -0.075 0.000 2.379 93 V HA -0.130 3.990 4.120 0.001 0.000 0.245 93 V C 1.900 177.981 176.094 -0.021 0.000 1.044 93 V CA 1.606 63.873 62.300 -0.054 0.000 1.036 93 V CB -0.825 30.947 31.823 -0.086 0.000 0.664 93 V HN 0.505 nan 8.190 nan 0.000 0.453 94 Y N 1.777 121.887 120.300 -0.317 0.000 2.151 94 Y HA -0.306 4.244 4.550 0.001 0.000 0.284 94 Y C 2.420 178.369 175.900 0.082 0.000 1.166 94 Y CA 1.627 59.628 58.100 -0.165 0.000 1.163 94 Y CB -0.516 37.743 38.460 -0.336 0.000 0.974 94 Y HN 0.169 nan 8.280 nan 0.000 0.511 95 A N 0.238 123.132 122.820 0.123 0.000 2.024 95 A HA -0.203 4.118 4.320 0.001 0.000 0.220 95 A C 2.140 179.711 177.584 -0.023 0.000 1.164 95 A CA 1.833 53.913 52.037 0.073 0.000 0.643 95 A CB -0.514 18.531 19.000 0.075 0.000 0.806 95 A HN 0.566 nan 8.150 nan 0.000 0.451 96 K N -1.939 118.432 120.400 -0.048 0.000 2.288 96 K HA -0.064 4.256 4.320 0.001 0.000 0.201 96 K C 1.312 177.718 176.600 -0.322 0.000 1.048 96 K CA 1.242 57.436 56.287 -0.155 0.000 0.956 96 K CB -0.175 32.231 32.500 -0.156 0.000 0.746 96 K HN 0.655 nan 8.250 nan 0.000 0.461 97 Y N -0.643 119.430 120.300 -0.379 0.000 2.503 97 Y HA 0.131 4.681 4.550 0.001 0.000 0.277 97 Y C 0.304 175.648 175.900 -0.926 0.000 1.102 97 Y CA 0.183 57.879 58.100 -0.672 0.000 1.261 97 Y CB 0.573 38.504 38.460 -0.882 0.000 1.096 97 Y HN -0.168 nan 8.280 nan 0.000 0.546 98 F N -0.167 119.677 119.950 -0.177 0.000 2.532 98 F HA 0.461 4.989 4.527 0.001 0.000 0.365 98 F C 0.427 176.168 175.800 -0.099 0.000 1.112 98 F CA -0.147 57.757 58.000 -0.160 0.000 1.082 98 F CB 0.353 39.160 39.000 -0.322 0.000 1.319 98 F HN -0.020 nan 8.300 nan 0.000 0.457 99 N N 0.684 119.421 118.700 0.061 0.000 2.979 99 N HA 0.150 4.890 4.740 0.001 0.000 0.247 99 N C 1.630 177.170 175.510 0.050 0.000 1.012 99 N CA 0.849 53.920 53.050 0.036 0.000 1.061 99 N CB -0.746 37.730 38.487 -0.018 0.000 1.677 99 N HN 0.478 nan 8.380 nan 0.000 0.558 100 T N -1.157 113.426 114.554 0.048 0.000 2.777 100 T HA 0.065 4.416 4.350 0.001 0.000 0.266 100 T C 0.930 175.704 174.700 0.123 0.000 1.040 100 T CA 1.485 63.623 62.100 0.063 0.000 1.141 100 T CB -0.463 68.432 68.868 0.044 0.000 0.868 100 T HN 0.697 nan 8.240 nan 0.000 0.444 101 H N 0.704 119.811 119.070 0.061 0.000 2.476 101 H HA 0.590 5.147 4.556 0.001 0.000 0.328 101 H C -0.510 174.908 175.328 0.150 0.000 1.073 101 H CA -0.157 55.950 56.048 0.097 0.000 1.229 101 H CB 0.764 30.598 29.762 0.121 0.000 1.432 101 H HN 0.286 nan 8.280 nan 0.000 0.477 102 K N 5.321 125.529 120.400 -0.320 0.000 2.575 102 K HA 0.419 4.739 4.320 0.001 0.000 0.236 102 K C -2.884 173.507 176.600 -0.350 0.000 0.976 102 K CA -1.727 54.437 56.287 -0.205 0.000 0.985 102 K CB -0.151 32.306 32.500 -0.070 0.000 1.198 102 K HN 0.568 nan 8.250 nan 0.000 0.464 103 P HA 0.406 nan 4.420 nan 0.000 0.273 103 P C 0.149 177.346 177.300 -0.172 0.000 1.250 103 P CA -0.412 62.518 63.100 -0.283 0.000 0.793 103 P CB 0.978 32.509 31.700 -0.282 0.000 1.011 104 A N 1.481 124.226 122.820 -0.126 0.000 2.406 104 A HA 0.462 4.782 4.320 0.001 0.000 0.243 104 A C 0.308 177.831 177.584 -0.102 0.000 1.082 104 A CA 0.304 52.286 52.037 -0.092 0.000 0.786 104 A CB -0.114 18.844 19.000 -0.071 0.000 1.029 104 A HN 0.626 nan 8.150 nan 0.000 0.495 105 R N -0.617 119.824 120.500 -0.098 0.000 2.692 105 R HA 0.547 4.887 4.340 0.001 0.000 0.269 105 R C -1.287 174.931 176.300 -0.137 0.000 1.030 105 R CA 0.119 56.141 56.100 -0.131 0.000 0.882 105 R CB 1.736 31.944 30.300 -0.153 0.000 1.250 105 R HN 1.108 nan 8.270 nan 0.000 0.465 106 S N 1.310 116.900 115.700 -0.183 0.000 2.564 106 S HA 0.680 5.150 4.470 0.001 0.000 0.274 106 S C -1.708 172.728 174.600 -0.274 0.000 1.124 106 S CA -0.564 57.524 58.200 -0.187 0.000 0.869 106 S CB 1.809 64.914 63.200 -0.158 0.000 1.105 106 S HN 0.752 nan 8.310 nan 0.000 0.472 107 C N 4.223 123.378 119.300 -0.241 0.000 2.642 107 C HA 0.849 5.310 4.460 0.001 0.000 0.344 107 C C -1.107 173.766 174.990 -0.196 0.000 1.110 107 C CA 0.282 59.131 59.018 -0.280 0.000 1.298 107 C CB 0.077 27.680 27.740 -0.227 0.000 1.827 107 C HN 1.385 nan 8.230 nan 0.000 0.467 108 V N 2.885 122.679 119.914 -0.200 0.000 3.078 108 V HA 1.001 5.121 4.120 0.001 0.000 0.311 108 V C -0.095 175.986 176.094 -0.022 0.000 1.138 108 V CA -0.345 61.913 62.300 -0.070 0.000 1.007 108 V CB 1.481 33.307 31.823 0.005 0.000 1.045 108 V HN 1.582 nan 8.190 nan 0.000 0.432 109 A N 2.336 125.158 122.820 0.002 0.000 2.260 109 A HA 0.862 5.182 4.320 0.001 0.000 0.314 109 A C -0.022 177.586 177.584 0.041 0.000 1.257 109 A CA -0.083 51.961 52.037 0.013 0.000 0.871 109 A CB 0.863 19.856 19.000 -0.012 0.000 1.166 109 A HN 2.175 nan 8.150 nan 0.000 0.522 110 V N -0.085 119.864 119.914 0.059 0.000 3.211 110 V HA 0.826 4.946 4.120 0.001 0.000 0.319 110 V C 1.159 177.259 176.094 0.010 0.000 1.096 110 V CA 0.042 62.366 62.300 0.040 0.000 1.029 110 V CB 1.046 32.891 31.823 0.036 0.000 1.137 110 V HN 1.159 nan 8.190 nan 0.000 0.453 111 A N 0.818 123.635 122.820 -0.005 0.000 1.897 111 A HA 0.714 5.034 4.320 0.001 0.000 0.215 111 A C 1.227 178.806 177.584 -0.009 0.000 1.181 111 A CA 1.348 53.379 52.037 -0.009 0.000 0.620 111 A CB -0.521 18.471 19.000 -0.014 0.000 0.821 111 A HN 2.193 nan 8.150 nan 0.000 0.443 112 A N -1.904 120.907 122.820 -0.016 0.000 2.610 112 A HA 0.626 4.946 4.320 0.001 0.000 0.291 112 A C -1.470 176.098 177.584 -0.027 0.000 1.086 112 A CA -0.474 51.555 52.037 -0.013 0.000 0.677 112 A CB 0.708 19.700 19.000 -0.013 0.000 1.278 112 A HN 0.219 nan 8.150 nan 0.000 0.414 113 L N 0.044 121.258 121.223 -0.016 0.000 2.327 113 L HA 0.604 4.944 4.340 0.001 0.000 0.258 113 L C -2.498 174.364 176.870 -0.013 0.000 1.024 113 L CA -1.798 53.027 54.840 -0.025 0.000 0.825 113 L CB 1.065 43.121 42.059 -0.005 0.000 1.386 113 L HN 0.454 nan 8.230 nan 0.000 0.417 114 P HA 0.193 nan 4.420 nan 0.000 0.265 114 P C 0.057 177.366 177.300 0.016 0.000 1.193 114 P CA -0.130 62.973 63.100 0.004 0.000 0.765 114 P CB 0.370 32.078 31.700 0.015 0.000 0.823 115 L N 1.871 123.104 121.223 0.017 0.000 4.625 115 L HA -0.239 4.101 4.340 0.001 0.000 0.428 115 L C 1.299 178.180 176.870 0.019 0.000 1.129 115 L CA 1.589 56.441 54.840 0.020 0.000 0.978 115 L CB -2.734 39.341 42.059 0.026 0.000 2.043 115 L HN 0.830 nan 8.230 nan 0.000 0.847 116 G N -1.766 107.043 108.800 0.016 0.000 2.153 116 G HA2 -0.140 3.821 3.960 0.001 0.000 0.252 116 G HA3 -0.140 3.821 3.960 0.001 0.000 0.252 116 G C 0.419 175.335 174.900 0.027 0.000 0.994 116 G CA 0.777 45.889 45.100 0.019 0.000 0.698 116 G HN 1.405 nan 8.290 nan 0.000 0.521 117 V N -2.947 116.983 119.914 0.027 0.000 3.376 117 V HA 0.471 4.591 4.120 0.001 0.000 0.303 117 V C 1.111 177.228 176.094 0.038 0.000 1.100 117 V CA 0.542 62.861 62.300 0.031 0.000 1.126 117 V CB 0.989 32.831 31.823 0.032 0.000 1.085 117 V HN 0.097 nan 8.190 nan 0.000 0.480 118 D N 1.667 122.091 120.400 0.039 0.000 2.339 118 D HA 0.227 4.867 4.640 0.001 0.000 0.217 118 D C 0.437 176.759 176.300 0.037 0.000 1.050 118 D CA 0.890 54.925 54.000 0.059 0.000 0.856 118 D CB 0.446 41.267 40.800 0.034 0.000 0.922 118 D HN 0.815 nan 8.370 nan 0.000 0.518 119 M N -1.527 118.082 119.600 0.015 0.000 2.605 119 M HA 0.444 4.924 4.480 0.001 0.000 0.281 119 M C -1.894 174.416 176.300 0.017 0.000 1.166 119 M CA -0.813 54.473 55.300 -0.023 0.000 0.875 119 M CB 3.160 35.703 32.600 -0.095 0.000 1.732 119 M HN -0.327 nan 8.290 nan 0.000 0.504 120 E N 2.378 122.602 120.200 0.040 0.000 2.304 120 E HA 0.673 5.023 4.350 0.001 0.000 0.277 120 E C -2.169 174.510 176.600 0.131 0.000 0.898 120 E CA -0.653 55.809 56.400 0.103 0.000 0.764 120 E CB 2.843 32.617 29.700 0.123 0.000 1.216 120 E HN 0.867 nan 8.360 nan 0.000 0.419 121 M N 4.390 124.056 119.600 0.109 0.000 2.259 121 M HA 0.381 4.862 4.480 0.001 0.000 0.304 121 M C -1.574 174.795 176.300 0.116 0.000 1.019 121 M CA -0.308 55.047 55.300 0.091 0.000 0.922 121 M CB 1.541 34.213 32.600 0.121 0.000 1.600 121 M HN 0.548 nan 8.290 nan 0.000 0.433 122 E N 3.786 124.050 120.200 0.108 0.000 2.320 122 E HA 0.960 5.311 4.350 0.001 0.000 0.264 122 E C -1.594 175.047 176.600 0.069 0.000 0.923 122 E CA -1.230 55.233 56.400 0.105 0.000 0.796 122 E CB 2.280 32.065 29.700 0.142 0.000 1.262 122 E HN 0.746 nan 8.360 nan 0.000 0.428 123 A N 1.046 123.902 122.820 0.061 0.000 2.602 123 A HA 0.685 5.005 4.320 0.001 0.000 0.290 123 A C -1.464 176.099 177.584 -0.036 0.000 1.114 123 A CA -0.872 51.176 52.037 0.017 0.000 0.683 123 A CB 1.224 20.249 19.000 0.041 0.000 1.281 123 A HN 0.568 nan 8.150 nan 0.000 0.416 124 I N 0.275 120.780 120.570 -0.108 0.000 2.533 124 I HA 0.672 4.843 4.170 0.001 0.000 0.290 124 I C 0.207 176.222 176.117 -0.171 0.000 1.056 124 I CA -0.479 60.658 61.300 -0.272 0.000 1.057 124 I CB 2.025 39.780 38.000 -0.409 0.000 1.240 124 I HN 0.916 nan 8.210 nan 0.000 0.423 125 A N 4.169 126.889 122.820 -0.168 0.000 2.532 125 A HA 0.972 5.292 4.320 0.001 0.000 0.290 125 A C -1.181 176.356 177.584 -0.078 0.000 1.143 125 A CA -0.689 51.304 52.037 -0.073 0.000 0.728 125 A CB 1.782 20.773 19.000 -0.015 0.000 1.317 125 A HN 0.761 nan 8.150 nan 0.000 0.414 126 A N 0.009 122.809 122.820 -0.035 0.000 2.317 126 A HA 0.671 4.992 4.320 0.001 0.000 0.327 126 A C -0.040 177.538 177.584 -0.011 0.000 1.178 126 A CA -0.307 51.716 52.037 -0.024 0.000 0.817 126 A CB 0.661 19.654 19.000 -0.011 0.000 1.189 126 A HN 0.896 nan 8.150 nan 0.000 0.489 127 E N 0.000 120.199 120.200 -0.002 0.000 2.725 127 E HA 0.000 4.350 4.350 0.001 0.000 0.291 127 E CA 0.000 56.403 56.400 0.006 0.000 0.976 127 E CB 0.000 29.710 29.700 0.017 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440