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 1ob8_1_A DATA FIRST_RESID 6 DATA SEQUENCE GKNAERELVS ILRGEGFNAV RIPTXXXXXN PLPDIFATKG NTLLSIECKS DATA SEQUENCE TWENKVKVKE HQVRKLLDFL SMFTMKGVPL IAIKFKQVHE WRVLVPEKAE DATA SEQUENCE DIIVTIDNSI PIEDLFKILE KRIE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.909 174.900 0.016 0.000 0.946 6 G CA 0.000 45.104 45.100 0.006 0.000 0.502 7 K N 0.906 121.316 120.400 0.015 0.000 2.103 7 K HA -0.019 4.302 4.320 0.000 0.000 0.204 7 K C 1.855 178.468 176.600 0.023 0.000 1.052 7 K CA 1.251 57.547 56.287 0.014 0.000 0.945 7 K CB -0.196 32.311 32.500 0.011 0.000 0.722 7 K HN 0.118 nan 8.250 nan 0.000 0.443 8 N N 1.324 120.042 118.700 0.030 0.000 2.120 8 N HA -0.111 4.630 4.740 0.000 0.000 0.188 8 N C 1.729 177.282 175.510 0.071 0.000 1.024 8 N CA 1.549 54.624 53.050 0.042 0.000 0.852 8 N CB -0.414 38.098 38.487 0.041 0.000 1.003 8 N HN 0.357 nan 8.380 nan 0.000 0.424 9 A N 1.091 123.961 122.820 0.084 0.000 1.930 9 A HA -0.119 4.202 4.320 0.000 0.000 0.217 9 A C 2.061 179.772 177.584 0.212 0.000 1.175 9 A CA 1.314 53.462 52.037 0.184 0.000 0.627 9 A CB -0.452 18.619 19.000 0.119 0.000 0.815 9 A HN 0.335 nan 8.150 nan 0.000 0.443 10 E N -0.449 119.807 120.200 0.094 0.000 2.077 10 E HA -0.185 4.166 4.350 0.000 0.000 0.193 10 E C 2.323 178.907 176.600 -0.027 0.000 0.989 10 E CA 1.087 57.498 56.400 0.019 0.000 0.800 10 E CB -0.169 29.527 29.700 -0.006 0.000 0.746 10 E HN 0.536 nan 8.360 nan 0.000 0.452 11 R N 0.726 121.224 120.500 -0.004 0.000 2.081 11 R HA -0.153 4.187 4.340 0.000 0.000 0.235 11 R C 2.394 178.676 176.300 -0.031 0.000 1.131 11 R CA 1.316 57.403 56.100 -0.023 0.000 0.960 11 R CB -0.179 30.120 30.300 -0.002 0.000 0.856 11 R HN 0.231 nan 8.270 nan 0.000 0.436 12 E N 0.772 120.984 120.200 0.019 0.000 2.077 12 E HA -0.213 4.137 4.350 0.000 0.000 0.193 12 E C 1.891 178.402 176.600 -0.150 0.000 0.989 12 E CA 0.940 57.355 56.400 0.025 0.000 0.800 12 E CB 0.040 29.862 29.700 0.203 0.000 0.746 12 E HN 0.110 nan 8.360 nan 0.000 0.452 13 L N 0.490 121.541 121.223 -0.287 0.000 2.056 13 L HA -0.123 4.217 4.340 0.000 0.000 0.207 13 L C 2.288 178.939 176.870 -0.365 0.000 1.078 13 L CA 1.251 55.717 54.840 -0.625 0.000 0.749 13 L CB -0.505 41.118 42.059 -0.726 0.000 0.901 13 L HN 0.043 nan 8.230 nan 0.000 0.433 14 V N -1.009 118.763 119.914 -0.237 0.000 2.332 14 V HA -0.310 3.810 4.120 0.000 0.000 0.248 14 V C 2.793 178.795 176.094 -0.154 0.000 1.055 14 V CA 1.921 64.109 62.300 -0.187 0.000 1.038 14 V CB -0.848 30.886 31.823 -0.149 0.000 0.651 14 V HN 0.657 nan 8.190 nan 0.000 0.450 15 S N -0.539 115.083 115.700 -0.129 0.000 2.368 15 S HA -0.164 4.307 4.470 0.000 0.000 0.225 15 S C 1.919 176.456 174.600 -0.105 0.000 1.030 15 S CA 1.744 59.887 58.200 -0.094 0.000 0.999 15 S CB -0.377 62.787 63.200 -0.060 0.000 0.844 15 S HN 0.515 nan 8.310 nan 0.000 0.459 16 I N 1.049 121.528 120.570 -0.151 0.000 2.179 16 I HA -0.185 3.985 4.170 0.000 0.000 0.242 16 I C 2.247 178.290 176.117 -0.122 0.000 1.088 16 I CA 1.181 62.402 61.300 -0.132 0.000 1.357 16 I CB -0.328 37.532 38.000 -0.233 0.000 1.051 16 I HN 0.310 nan 8.210 nan 0.000 0.409 17 L N 0.022 121.150 121.223 -0.157 0.000 2.046 17 L HA -0.189 4.151 4.340 0.000 0.000 0.208 17 L C 2.741 179.575 176.870 -0.060 0.000 1.077 17 L CA 1.378 56.116 54.840 -0.170 0.000 0.747 17 L CB -0.550 41.370 42.059 -0.231 0.000 0.896 17 L HN 0.146 nan 8.230 nan 0.000 0.432 18 R N -0.204 120.253 120.500 -0.071 0.000 2.096 18 R HA -0.097 4.243 4.340 0.000 0.000 0.235 18 R C 2.373 178.635 176.300 -0.063 0.000 1.127 18 R CA 1.216 57.285 56.100 -0.051 0.000 0.968 18 R CB -0.752 29.511 30.300 -0.063 0.000 0.861 18 R HN 0.435 nan 8.270 nan 0.000 0.440 19 G N 0.926 109.680 108.800 -0.076 0.000 2.450 19 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 19 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 19 G C 1.300 176.136 174.900 -0.106 0.000 1.130 19 G CA 0.652 45.707 45.100 -0.076 0.000 0.760 19 G HN 0.256 nan 8.290 nan 0.000 0.557 20 E N -0.047 120.056 120.200 -0.162 0.000 2.489 20 E HA 0.267 4.618 4.350 0.000 0.000 0.193 20 E C 1.664 178.161 176.600 -0.171 0.000 1.057 20 E CA 0.702 56.950 56.400 -0.253 0.000 0.866 20 E CB -0.398 28.893 29.700 -0.681 0.000 0.916 20 E HN 0.413 nan 8.360 nan 0.000 0.500 21 G N -0.509 108.219 108.800 -0.120 0.000 2.159 21 G HA2 -0.253 3.707 3.960 0.000 0.000 0.227 21 G HA3 -0.253 3.707 3.960 0.000 0.000 0.227 21 G C -0.086 174.665 174.900 -0.247 0.000 0.986 21 G CA 0.007 44.999 45.100 -0.180 0.000 0.651 21 G HN 0.177 nan 8.290 nan 0.000 0.523 22 F N 1.016 120.857 119.950 -0.182 0.000 2.384 22 F HA 0.429 4.956 4.527 0.000 0.000 0.338 22 F C 0.908 176.630 175.800 -0.130 0.000 1.103 22 F CA -0.650 57.263 58.000 -0.144 0.000 1.157 22 F CB 0.981 39.889 39.000 -0.153 0.000 1.167 22 F HN 0.085 nan 8.300 nan 0.000 0.529 23 N N 1.718 120.448 118.700 0.051 0.000 2.401 23 N HA 0.518 5.258 4.740 0.000 0.000 0.255 23 N C -1.191 174.286 175.510 -0.055 0.000 1.110 23 N CA -0.192 52.850 53.050 -0.012 0.000 0.949 23 N CB 0.346 38.824 38.487 -0.015 0.000 1.110 23 N HN 0.700 nan 8.380 nan 0.000 0.490 24 A N 2.983 125.725 122.820 -0.131 0.000 2.386 24 A HA 0.712 5.032 4.320 0.000 0.000 0.311 24 A C -1.079 176.305 177.584 -0.333 0.000 1.068 24 A CA -0.544 51.343 52.037 -0.249 0.000 0.743 24 A CB 1.354 20.246 19.000 -0.180 0.000 1.258 24 A HN 0.396 nan 8.150 nan 0.000 0.429 25 V N 1.463 121.060 119.914 -0.528 0.000 2.888 25 V HA 0.494 4.614 4.120 0.000 0.000 0.309 25 V C -0.244 175.643 176.094 -0.344 0.000 1.114 25 V CA -0.950 61.099 62.300 -0.418 0.000 0.940 25 V CB 1.928 33.478 31.823 -0.454 0.000 1.021 25 V HN 0.977 nan 8.190 nan 0.000 0.426 26 R N 2.637 123.028 120.500 -0.181 0.000 2.390 26 R HA 0.605 4.946 4.340 0.000 0.000 0.291 26 R C -0.856 175.415 176.300 -0.048 0.000 1.070 26 R CA -0.372 55.663 56.100 -0.108 0.000 1.014 26 R CB 1.089 31.348 30.300 -0.068 0.000 1.007 26 R HN 0.590 nan 8.270 nan 0.000 0.466 27 I N 4.713 125.278 120.570 -0.008 0.000 2.315 27 I HA 0.219 4.390 4.170 0.000 0.000 0.291 27 I C -1.863 174.266 176.117 0.020 0.000 1.006 27 I CA -2.342 58.984 61.300 0.043 0.000 1.265 27 I CB 1.368 39.405 38.000 0.063 0.000 1.387 27 I HN 0.267 nan 8.210 nan 0.000 0.475 28 P HA 0.078 nan 4.420 nan 0.000 0.267 28 P C -0.029 177.283 177.300 0.020 0.000 1.200 28 P CA -0.065 63.046 63.100 0.020 0.000 0.772 28 P CB 0.386 32.101 31.700 0.025 0.000 0.855 36 P HA 0.312 nan 4.420 nan 0.000 0.240 36 P C 0.030 177.367 177.300 0.061 0.000 1.190 36 P CA 0.524 63.661 63.100 0.062 0.000 0.781 36 P CB 1.072 32.808 31.700 0.059 0.000 0.931 37 L N 0.154 121.397 121.223 0.034 0.000 2.319 37 L HA 0.500 4.841 4.340 0.000 0.000 0.267 37 L C -2.442 174.377 176.870 -0.086 0.000 1.011 37 L CA -2.848 51.985 54.840 -0.012 0.000 0.818 37 L CB 1.756 43.811 42.059 -0.007 0.000 1.316 37 L HN -0.322 nan 8.230 nan 0.000 0.432 38 P HA 0.024 nan 4.420 nan 0.000 0.269 38 P C -0.367 176.853 177.300 -0.134 0.000 1.217 38 P CA -0.186 62.798 63.100 -0.194 0.000 0.783 38 P CB 0.572 32.070 31.700 -0.336 0.000 0.898 39 D N 0.303 120.648 120.400 -0.091 0.000 2.117 39 D HA -0.046 4.594 4.640 0.000 0.000 0.197 39 D C 0.801 177.056 176.300 -0.075 0.000 0.987 39 D CA 1.717 55.677 54.000 -0.066 0.000 0.829 39 D CB -0.009 40.760 40.800 -0.052 0.000 0.961 39 D HN 0.317 nan 8.370 nan 0.000 0.460 40 I N -0.671 119.842 120.570 -0.096 0.000 2.802 40 I HA 0.282 4.453 4.170 0.000 0.000 0.298 40 I C -1.074 174.999 176.117 -0.072 0.000 1.176 40 I CA -1.183 60.044 61.300 -0.122 0.000 1.025 40 I CB 2.475 40.385 38.000 -0.151 0.000 1.243 40 I HN -0.221 nan 8.210 nan 0.000 0.424 41 F N 3.642 123.488 119.950 -0.173 0.000 2.593 41 F HA 0.998 5.525 4.527 0.000 0.000 0.320 41 F C -0.789 174.982 175.800 -0.048 0.000 1.060 41 F CA -0.911 57.019 58.000 -0.117 0.000 0.940 41 F CB 1.753 40.696 39.000 -0.095 0.000 1.268 41 F HN 0.460 nan 8.300 nan 0.000 0.475 42 A N 1.273 124.143 122.820 0.084 0.000 2.547 42 A HA 0.761 5.082 4.320 0.000 0.000 0.297 42 A C -0.917 176.828 177.584 0.268 0.000 1.056 42 A CA -0.269 51.793 52.037 0.041 0.000 0.688 42 A CB 1.296 20.254 19.000 -0.069 0.000 1.282 42 A HN 1.315 nan 8.150 nan 0.000 0.400 43 T N -0.758 113.961 114.554 0.275 0.000 2.893 43 T HA 0.812 5.163 4.350 0.000 0.000 0.291 43 T C -0.766 173.981 174.700 0.079 0.000 1.028 43 T CA -0.743 61.491 62.100 0.224 0.000 0.995 43 T CB 1.874 70.808 68.868 0.109 0.000 1.051 43 T HN 0.818 nan 8.240 nan 0.000 0.470 44 K N 1.127 121.460 120.400 -0.112 0.000 2.565 44 K HA 0.515 4.835 4.320 0.000 0.000 0.251 44 K C 0.788 177.258 176.600 -0.218 0.000 0.956 44 K CA 0.154 56.203 56.287 -0.397 0.000 0.809 44 K CB 1.090 32.908 32.500 -1.137 0.000 1.267 44 K HN 1.233 nan 8.250 nan 0.000 0.438 45 G N 3.602 112.307 108.800 -0.158 0.000 2.622 45 G HA2 -0.406 3.554 3.960 0.000 0.000 0.307 45 G HA3 -0.406 3.554 3.960 0.000 0.000 0.307 45 G C 0.312 175.184 174.900 -0.047 0.000 1.226 45 G CA 0.538 45.583 45.100 -0.092 0.000 0.997 45 G HN 0.750 nan 8.290 nan 0.000 0.551 46 N N 1.061 119.745 118.700 -0.027 0.000 2.268 46 N HA 0.152 4.892 4.740 0.000 0.000 0.204 46 N C -0.136 175.386 175.510 0.019 0.000 1.124 46 N CA 0.628 53.676 53.050 -0.002 0.000 0.838 46 N CB 0.104 38.593 38.487 0.003 0.000 0.994 46 N HN 0.467 nan 8.380 nan 0.000 0.489 47 T N 1.302 115.873 114.554 0.029 0.000 2.795 47 T HA 0.364 4.714 4.350 0.000 0.000 0.282 47 T C -0.717 174.057 174.700 0.123 0.000 0.980 47 T CA -0.371 61.781 62.100 0.086 0.000 1.012 47 T CB 1.837 70.781 68.868 0.128 0.000 0.936 47 T HN 0.071 nan 8.240 nan 0.000 0.457 48 L N 5.082 126.373 121.223 0.113 0.000 2.349 48 L HA 0.602 4.942 4.340 0.000 0.000 0.278 48 L C -1.359 175.601 176.870 0.151 0.000 0.996 48 L CA -0.570 54.339 54.840 0.115 0.000 0.825 48 L CB 0.882 42.937 42.059 -0.007 0.000 1.243 48 L HN 0.569 nan 8.230 nan 0.000 0.412 49 L N 3.846 125.172 121.223 0.171 0.000 2.309 49 L HA 0.574 4.914 4.340 0.000 0.000 0.282 49 L C 0.113 177.074 176.870 0.151 0.000 1.036 49 L CA -0.453 54.452 54.840 0.108 0.000 0.806 49 L CB 1.700 43.749 42.059 -0.017 0.000 1.220 49 L HN 0.711 nan 8.230 nan 0.000 0.429 50 S N 4.558 120.336 115.700 0.131 0.000 2.640 50 S HA 0.654 5.124 4.470 0.000 0.000 0.320 50 S C -0.722 173.892 174.600 0.024 0.000 1.097 50 S CA -0.493 57.781 58.200 0.124 0.000 1.092 50 S CB 0.292 63.651 63.200 0.264 0.000 0.988 50 S HN 0.447 nan 8.310 nan 0.000 0.470 51 I N 3.444 123.993 120.570 -0.035 0.000 2.433 51 I HA 0.427 4.598 4.170 0.000 0.000 0.292 51 I C -0.322 175.759 176.117 -0.060 0.000 1.001 51 I CA -0.787 60.482 61.300 -0.051 0.000 1.119 51 I CB 2.024 39.975 38.000 -0.082 0.000 1.289 51 I HN 0.514 nan 8.210 nan 0.000 0.438 52 E N 5.589 125.762 120.200 -0.045 0.000 2.146 52 E HA 0.306 4.656 4.350 0.000 0.000 0.282 52 E C -1.378 175.205 176.600 -0.029 0.000 0.989 52 E CA -0.376 55.996 56.400 -0.045 0.000 0.799 52 E CB 1.308 30.979 29.700 -0.049 0.000 1.088 52 E HN 0.639 nan 8.360 nan 0.000 0.397 53 C N 5.397 124.686 119.300 -0.018 0.000 2.351 53 C HA 0.715 5.175 4.460 0.000 0.000 0.326 53 C C -0.893 174.102 174.990 0.009 0.000 1.272 53 C CA -0.462 58.575 59.018 0.033 0.000 1.650 53 C CB -0.554 27.210 27.740 0.041 0.000 2.257 53 C HN 0.865 nan 8.230 nan 0.000 0.505 54 K N 2.718 123.110 120.400 -0.015 0.000 2.508 54 K HA 0.626 4.946 4.320 0.000 0.000 0.260 54 K C -1.287 175.168 176.600 -0.241 0.000 0.949 54 K CA -0.201 56.018 56.287 -0.112 0.000 0.834 54 K CB 2.150 34.562 32.500 -0.145 0.000 1.365 54 K HN 0.616 nan 8.250 nan 0.000 0.437 55 S N 0.495 116.043 115.700 -0.254 0.000 2.521 55 S HA 0.700 5.171 4.470 0.000 0.000 0.295 55 S C -1.477 172.928 174.600 -0.324 0.000 1.098 55 S CA -0.368 57.602 58.200 -0.384 0.000 0.999 55 S CB 1.598 64.624 63.200 -0.291 0.000 1.034 55 S HN 0.532 nan 8.310 nan 0.000 0.483 56 T N 2.856 117.161 114.554 -0.415 0.000 2.885 56 T HA 0.431 4.782 4.350 0.000 0.000 0.322 56 T C -0.936 173.592 174.700 -0.286 0.000 1.387 56 T CA -0.437 61.513 62.100 -0.250 0.000 1.041 56 T CB 0.660 69.417 68.868 -0.185 0.000 1.287 56 T HN 0.735 nan 8.240 nan 0.000 0.491 57 W N 1.670 122.947 121.300 -0.039 0.000 3.197 57 W HA 0.310 4.971 4.660 0.000 0.000 0.274 57 W C 1.189 177.730 176.519 0.037 0.000 1.297 57 W CA -0.475 56.870 57.345 -0.001 0.000 1.662 57 W CB 0.436 29.890 29.460 -0.010 0.000 1.106 57 W HN 0.560 nan 8.180 nan 0.000 0.663 58 E N 0.868 121.202 120.200 0.224 0.000 2.376 58 E HA -0.014 4.336 4.350 0.000 0.000 0.254 58 E C 0.888 177.629 176.600 0.235 0.000 1.213 58 E CA -0.112 56.399 56.400 0.185 0.000 0.945 58 E CB 0.332 30.112 29.700 0.133 0.000 1.057 58 E HN -0.017 nan 8.360 nan 0.000 0.479 59 N N 0.696 119.497 118.700 0.167 0.000 2.270 59 N HA -0.018 4.722 4.740 0.000 0.000 0.198 59 N C -0.683 174.912 175.510 0.140 0.000 1.117 59 N CA 0.058 53.165 53.050 0.095 0.000 0.845 59 N CB 0.091 38.574 38.487 -0.008 0.000 0.980 59 N HN 0.364 nan 8.380 nan 0.000 0.486 60 K N -1.650 118.904 120.400 0.256 0.000 2.575 60 K HA 0.633 4.954 4.320 0.000 0.000 0.279 60 K C -1.782 174.926 176.600 0.181 0.000 0.969 60 K CA -1.004 55.430 56.287 0.244 0.000 0.868 60 K CB 1.878 34.444 32.500 0.109 0.000 1.457 60 K HN -0.186 nan 8.250 nan 0.000 0.426 61 V N 0.700 120.694 119.914 0.132 0.000 2.760 61 V HA 0.430 4.550 4.120 0.000 0.000 0.309 61 V C -1.022 175.090 176.094 0.031 0.000 1.077 61 V CA -0.889 61.431 62.300 0.033 0.000 0.910 61 V CB 1.886 33.671 31.823 -0.063 0.000 1.008 61 V HN 0.814 nan 8.190 nan 0.000 0.424 62 K N 2.597 123.007 120.400 0.017 0.000 2.211 62 K HA 0.737 5.057 4.320 0.000 0.000 0.275 62 K C -1.391 175.208 176.600 -0.001 0.000 1.024 62 K CA -0.391 55.906 56.287 0.016 0.000 0.887 62 K CB 1.653 34.167 32.500 0.022 0.000 1.084 62 K HN 0.521 nan 8.250 nan 0.000 0.463 63 V N 5.264 125.175 119.914 -0.006 0.000 2.409 63 V HA 0.267 4.388 4.120 0.000 0.000 0.291 63 V C -0.213 175.864 176.094 -0.028 0.000 1.020 63 V CA -0.946 61.334 62.300 -0.032 0.000 0.848 63 V CB 1.466 33.265 31.823 -0.039 0.000 0.990 63 V HN 0.797 nan 8.190 nan 0.000 0.430 64 K N 2.480 122.850 120.400 -0.049 0.000 2.168 64 K HA 0.174 4.495 4.320 0.000 0.000 0.258 64 K C 1.279 177.862 176.600 -0.027 0.000 1.010 64 K CA -0.270 56.020 56.287 0.005 0.000 0.929 64 K CB 1.212 33.789 32.500 0.128 0.000 0.998 64 K HN 0.801 nan 8.250 nan 0.000 0.479 65 E N 1.711 121.948 120.200 0.062 0.000 2.097 65 E HA -0.294 4.056 4.350 0.000 0.000 0.196 65 E C 1.776 178.408 176.600 0.053 0.000 1.000 65 E CA 1.623 58.057 56.400 0.057 0.000 0.804 65 E CB 0.014 29.763 29.700 0.082 0.000 0.740 65 E HN 0.706 nan 8.360 nan 0.000 0.454 66 H N -0.333 118.746 119.070 0.017 0.000 2.462 66 H HA -0.014 4.542 4.556 0.000 0.000 0.292 66 H C 1.687 177.027 175.328 0.020 0.000 1.049 66 H CA 1.218 57.277 56.048 0.018 0.000 1.334 66 H CB -0.186 29.585 29.762 0.015 0.000 1.404 66 H HN 0.298 nan 8.280 nan 0.000 0.544 67 Q N 0.825 120.265 119.800 -0.600 0.000 2.083 67 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 67 Q C 2.790 178.703 176.000 -0.145 0.000 0.969 67 Q CA 1.489 57.061 55.803 -0.384 0.000 0.838 67 Q CB 0.217 28.726 28.738 -0.381 0.000 0.900 67 Q HN 0.252 nan 8.270 nan 0.000 0.436 68 V N 0.930 120.786 119.914 -0.098 0.000 2.343 68 V HA -0.287 3.833 4.120 0.000 0.000 0.247 68 V C 2.289 178.385 176.094 0.003 0.000 1.051 68 V CA 2.041 64.323 62.300 -0.030 0.000 1.036 68 V CB -0.587 31.229 31.823 -0.011 0.000 0.654 68 V HN 0.310 nan 8.190 nan 0.000 0.451 69 R N 0.756 121.263 120.500 0.013 0.000 2.105 69 R HA -0.236 4.104 4.340 0.000 0.000 0.239 69 R C 2.425 178.758 176.300 0.056 0.000 1.135 69 R CA 2.088 58.214 56.100 0.043 0.000 0.967 69 R CB -0.301 30.035 30.300 0.061 0.000 0.861 69 R HN 0.630 nan 8.270 nan 0.000 0.442 70 K N 0.646 121.072 120.400 0.043 0.000 2.097 70 K HA -0.143 4.178 4.320 0.000 0.000 0.206 70 K C 1.980 178.635 176.600 0.092 0.000 1.049 70 K CA 1.491 57.816 56.287 0.063 0.000 0.933 70 K CB -0.188 32.331 32.500 0.032 0.000 0.717 70 K HN 0.247 nan 8.250 nan 0.000 0.442 71 L N 1.016 122.275 121.223 0.061 0.000 2.017 71 L HA -0.177 4.163 4.340 0.000 0.000 0.208 71 L C 2.577 179.543 176.870 0.159 0.000 1.073 71 L CA 1.131 56.026 54.840 0.093 0.000 0.745 71 L CB -0.521 41.566 42.059 0.047 0.000 0.894 71 L HN 0.211 nan 8.230 nan 0.000 0.432 72 L N -0.592 120.698 121.223 0.110 0.000 2.072 72 L HA -0.177 4.163 4.340 0.000 0.000 0.205 72 L C 2.248 179.186 176.870 0.112 0.000 1.079 72 L CA 0.931 55.833 54.840 0.102 0.000 0.752 72 L CB -0.627 41.472 42.059 0.066 0.000 0.906 72 L HN 0.239 nan 8.230 nan 0.000 0.436 73 D N -0.143 120.323 120.400 0.111 0.000 2.144 73 D HA -0.215 4.426 4.640 0.000 0.000 0.199 73 D C 1.882 178.256 176.300 0.124 0.000 0.984 73 D CA 1.162 55.217 54.000 0.092 0.000 0.834 73 D CB -0.175 40.675 40.800 0.084 0.000 0.955 73 D HN 0.196 nan 8.370 nan 0.000 0.465 74 F N 1.237 121.219 119.950 0.053 0.000 2.102 74 F HA -0.106 4.421 4.527 0.000 0.000 0.298 74 F C 2.119 178.036 175.800 0.195 0.000 1.105 74 F CA 1.087 59.148 58.000 0.101 0.000 1.239 74 F CB -0.301 38.758 39.000 0.099 0.000 0.991 74 F HN -0.121 nan 8.300 nan 0.000 0.474 75 L N -0.493 120.865 121.223 0.225 0.000 2.079 75 L HA -0.257 4.084 4.340 0.000 0.000 0.210 75 L C 2.445 179.358 176.870 0.071 0.000 1.081 75 L CA 1.531 56.462 54.840 0.151 0.000 0.752 75 L CB -0.971 41.182 42.059 0.155 0.000 0.896 75 L HN 0.083 nan 8.230 nan 0.000 0.433 76 S N -0.488 115.224 115.700 0.021 0.000 2.469 76 S HA -0.134 4.336 4.470 0.000 0.000 0.238 76 S C 1.876 176.397 174.600 -0.131 0.000 0.998 76 S CA 1.165 59.347 58.200 -0.031 0.000 0.957 76 S CB -0.195 62.992 63.200 -0.021 0.000 0.764 76 S HN 0.375 nan 8.310 nan 0.000 0.514 77 M N -0.184 119.251 119.600 -0.276 0.000 2.394 77 M HA 0.089 4.569 4.480 0.000 0.000 0.264 77 M C -0.464 175.381 176.300 -0.759 0.000 1.073 77 M CA 0.991 55.929 55.300 -0.603 0.000 1.111 77 M CB -0.033 31.966 32.600 -1.002 0.000 1.401 77 M HN 0.161 nan 8.290 nan 0.000 0.448 78 F N -0.780 119.036 119.950 -0.223 0.000 2.538 78 F HA 0.253 4.780 4.527 0.000 0.000 0.325 78 F C 1.020 176.757 175.800 -0.105 0.000 1.066 78 F CA -1.210 56.682 58.000 -0.179 0.000 0.946 78 F CB 1.210 40.075 39.000 -0.226 0.000 1.199 78 F HN -0.193 nan 8.300 nan 0.000 0.473 79 T N -0.586 114.038 114.554 0.117 0.000 3.256 79 T HA 0.488 4.838 4.350 0.000 0.000 0.237 79 T C -0.103 174.638 174.700 0.067 0.000 0.908 79 T CA -0.280 61.857 62.100 0.061 0.000 0.966 79 T CB -0.713 68.173 68.868 0.030 0.000 1.134 79 T HN 0.431 nan 8.240 nan 0.000 0.573 80 M N 0.976 120.626 119.600 0.084 0.000 2.705 80 M HA 0.517 4.997 4.480 0.000 0.000 0.311 80 M C -0.028 176.302 176.300 0.050 0.000 1.214 80 M CA -1.287 54.042 55.300 0.049 0.000 0.920 80 M CB 1.806 34.418 32.600 0.020 0.000 1.687 80 M HN -0.098 nan 8.290 nan 0.000 0.481 81 K N 1.333 121.759 120.400 0.043 0.000 2.336 81 K HA 0.294 4.614 4.320 0.000 0.000 0.290 81 K C -0.325 176.313 176.600 0.063 0.000 1.067 81 K CA 0.120 56.437 56.287 0.049 0.000 0.962 81 K CB -0.197 32.330 32.500 0.045 0.000 1.008 81 K HN 0.705 nan 8.250 nan 0.000 0.467 82 G N 2.108 110.949 108.800 0.068 0.000 2.377 82 G HA2 0.516 4.476 3.960 0.000 0.000 0.299 82 G HA3 0.516 4.476 3.960 0.000 0.000 0.299 82 G C -1.160 173.789 174.900 0.082 0.000 1.150 82 G CA -0.621 44.529 45.100 0.084 0.000 0.847 82 G HN 0.423 nan 8.290 nan 0.000 0.501 83 V N 4.505 124.474 119.914 0.092 0.000 2.447 83 V HA 0.374 4.494 4.120 0.000 0.000 0.292 83 V C -2.144 173.994 176.094 0.073 0.000 1.021 83 V CA -1.448 60.898 62.300 0.075 0.000 0.850 83 V CB 2.216 34.083 31.823 0.074 0.000 1.005 83 V HN 0.698 nan 8.190 nan 0.000 0.426 84 P HA 0.488 nan 4.420 nan 0.000 0.278 84 P C -1.131 176.187 177.300 0.029 0.000 1.238 84 P CA -0.450 62.685 63.100 0.058 0.000 0.794 84 P CB 2.153 33.887 31.700 0.057 0.000 0.955 85 L N 3.340 124.571 121.223 0.012 0.000 2.493 85 L HA 0.476 4.816 4.340 0.000 0.000 0.265 85 L C -0.960 175.902 176.870 -0.013 0.000 0.954 85 L CA -0.638 54.197 54.840 -0.008 0.000 0.844 85 L CB 1.741 43.781 42.059 -0.032 0.000 1.302 85 L HN 0.238 nan 8.230 nan 0.000 0.405 86 I N 4.321 124.887 120.570 -0.008 0.000 2.312 86 I HA 0.651 4.821 4.170 0.000 0.000 0.290 86 I C 0.006 176.124 176.117 0.001 0.000 1.008 86 I CA -0.302 60.992 61.300 -0.010 0.000 1.226 86 I CB 1.626 39.621 38.000 -0.008 0.000 1.371 86 I HN 0.731 nan 8.210 nan 0.000 0.468 87 A N 8.187 131.016 122.820 0.016 0.000 2.273 87 A HA 0.817 5.137 4.320 0.000 0.000 0.315 87 A C -0.661 177.009 177.584 0.144 0.000 1.256 87 A CA -0.379 51.712 52.037 0.090 0.000 0.851 87 A CB 0.465 19.497 19.000 0.053 0.000 1.172 87 A HN 0.675 nan 8.150 nan 0.000 0.508 88 I N 1.942 122.531 120.570 0.031 0.000 2.465 88 I HA 0.314 4.485 4.170 0.000 0.000 0.291 88 I C 0.182 175.933 176.117 -0.610 0.000 1.014 88 I CA -0.430 60.640 61.300 -0.383 0.000 1.093 88 I CB 2.201 39.718 38.000 -0.805 0.000 1.267 88 I HN 0.652 nan 8.210 nan 0.000 0.431 89 K N 6.484 126.220 120.400 -1.107 0.000 2.250 89 K HA 0.325 4.645 4.320 0.000 0.000 0.280 89 K C -1.134 174.938 176.600 -0.882 0.000 1.098 89 K CA -0.390 55.026 56.287 -1.451 0.000 0.916 89 K CB 0.306 31.656 32.500 -1.917 0.000 1.209 89 K HN 0.344 nan 8.250 nan 0.000 0.461 90 F N 4.785 124.429 119.950 -0.510 0.000 2.515 90 F HA 0.174 4.702 4.527 0.001 0.000 0.353 90 F C 1.166 176.725 175.800 -0.401 0.000 1.213 90 F CA -0.179 57.608 58.000 -0.354 0.000 1.194 90 F CB 0.781 39.652 39.000 -0.215 0.000 1.488 90 F HN 0.515 nan 8.300 nan 0.000 0.619 91 K N 1.308 121.432 120.400 -0.460 0.000 2.209 91 K HA -0.235 4.085 4.320 0.000 0.000 0.204 91 K C 1.985 178.313 176.600 -0.454 0.000 1.048 91 K CA 1.480 57.332 56.287 -0.725 0.000 0.940 91 K CB -0.015 31.496 32.500 -1.648 0.000 0.729 91 K HN 0.681 nan 8.250 nan 0.000 0.451 92 Q N 0.557 120.280 119.800 -0.130 0.000 2.436 92 Q HA -0.064 4.276 4.340 0.000 0.000 0.209 92 Q C 1.294 177.348 176.000 0.090 0.000 0.965 92 Q CA 1.168 57.062 55.803 0.151 0.000 0.910 92 Q CB 0.182 29.063 28.738 0.239 0.000 0.980 92 Q HN 0.230 nan 8.270 nan 0.000 0.491 93 V N -4.376 115.560 119.914 0.037 0.000 3.380 93 V HA 0.252 4.373 4.120 0.000 0.000 0.307 93 V C -0.127 176.011 176.094 0.073 0.000 1.434 93 V CA -0.124 62.198 62.300 0.037 0.000 1.075 93 V CB -0.708 31.106 31.823 -0.016 0.000 0.954 93 V HN 0.482 nan 8.190 nan 0.000 0.444 94 H N 1.041 120.052 119.070 -0.099 0.000 2.604 94 H HA -0.197 4.359 4.556 0.000 0.000 0.321 94 H C -0.016 175.260 175.328 -0.086 0.000 1.132 94 H CA 1.391 57.367 56.048 -0.120 0.000 1.129 94 H CB -1.148 28.582 29.762 -0.054 0.000 1.526 94 H HN 0.937 nan 8.280 nan 0.000 0.415 95 E N 0.149 120.232 120.200 -0.194 0.000 2.335 95 E HA 0.237 4.587 4.350 0.000 0.000 0.280 95 E C -0.986 175.525 176.600 -0.149 0.000 0.918 95 E CA -0.880 55.439 56.400 -0.134 0.000 0.765 95 E CB 0.940 30.622 29.700 -0.029 0.000 1.218 95 E HN 0.293 nan 8.360 nan 0.000 0.425 96 W N 3.621 124.857 121.300 -0.107 0.000 2.311 96 W HA 0.374 5.034 4.660 0.001 0.000 0.310 96 W C 0.414 176.894 176.519 -0.065 0.000 1.274 96 W CA -0.268 57.016 57.345 -0.103 0.000 1.215 96 W CB 0.880 30.253 29.460 -0.146 0.000 1.227 96 W HN 0.232 nan 8.180 nan 0.000 0.523 97 R N 2.000 122.639 120.500 0.231 0.000 2.837 97 R HA 0.744 5.085 4.340 0.000 0.000 0.271 97 R C -0.840 175.546 176.300 0.144 0.000 0.993 97 R CA -1.214 54.992 56.100 0.176 0.000 0.931 97 R CB 2.080 32.536 30.300 0.260 0.000 1.206 97 R HN 0.321 nan 8.270 nan 0.000 0.474 98 V N -0.804 119.151 119.914 0.068 0.000 2.962 98 V HA 0.754 4.874 4.120 0.000 0.000 0.313 98 V C -1.171 174.944 176.094 0.035 0.000 1.099 98 V CA -1.024 61.296 62.300 0.033 0.000 0.971 98 V CB 2.135 33.934 31.823 -0.041 0.000 1.028 98 V HN 0.710 nan 8.190 nan 0.000 0.430 99 L N 2.803 124.044 121.223 0.030 0.000 2.410 99 L HA 0.791 5.131 4.340 0.000 0.000 0.270 99 L C -1.110 175.768 176.870 0.014 0.000 0.983 99 L CA -0.644 54.211 54.840 0.026 0.000 0.822 99 L CB 2.196 44.280 42.059 0.041 0.000 1.285 99 L HN 0.687 nan 8.230 nan 0.000 0.409 100 V N 6.022 125.944 119.914 0.013 0.000 2.334 100 V HA 0.363 4.483 4.120 0.000 0.000 0.267 100 V C -1.956 174.149 176.094 0.018 0.000 1.040 100 V CA -1.432 60.877 62.300 0.015 0.000 0.866 100 V CB 0.752 32.586 31.823 0.018 0.000 1.019 100 V HN 0.639 nan 8.190 nan 0.000 0.468 101 P HA 0.207 nan 4.420 nan 0.000 0.271 101 P C 0.420 177.734 177.300 0.023 0.000 1.216 101 P CA -0.054 63.057 63.100 0.019 0.000 0.771 101 P CB 1.083 32.792 31.700 0.016 0.000 0.864 102 E N 2.411 122.624 120.200 0.021 0.000 2.276 102 E HA -0.008 4.343 4.350 0.000 0.000 0.193 102 E C 0.409 177.023 176.600 0.023 0.000 0.983 102 E CA 0.838 57.252 56.400 0.022 0.000 0.861 102 E CB 0.187 29.898 29.700 0.019 0.000 0.817 102 E HN 0.594 nan 8.360 nan 0.000 0.485 103 K N -0.594 119.819 120.400 0.022 0.000 2.533 103 K HA 0.633 4.953 4.320 0.000 0.000 0.272 103 K C -1.169 175.445 176.600 0.023 0.000 0.985 103 K CA -0.885 55.416 56.287 0.023 0.000 0.876 103 K CB 1.618 34.130 32.500 0.021 0.000 1.452 103 K HN -0.111 nan 8.250 nan 0.000 0.439 104 A N 1.959 124.795 122.820 0.026 0.000 2.444 104 A HA 0.258 4.578 4.320 0.000 0.000 0.287 104 A C -0.355 177.246 177.584 0.028 0.000 1.195 104 A CA 0.338 52.392 52.037 0.027 0.000 0.858 104 A CB -0.728 18.292 19.000 0.034 0.000 1.117 104 A HN 0.788 nan 8.150 nan 0.000 0.521 105 E N 1.579 121.794 120.200 0.025 0.000 2.439 105 E HA 0.328 4.679 4.350 0.000 0.000 0.279 105 E C -1.824 174.791 176.600 0.025 0.000 1.077 105 E CA -1.110 55.307 56.400 0.027 0.000 0.849 105 E CB 0.487 30.201 29.700 0.024 0.000 1.408 105 E HN 0.280 nan 8.360 nan 0.000 0.457 106 D N 0.804 121.221 120.400 0.029 0.000 2.425 106 D HA 0.356 4.996 4.640 0.000 0.000 0.247 106 D C -0.373 175.940 176.300 0.021 0.000 1.147 106 D CA 0.451 54.468 54.000 0.027 0.000 0.879 106 D CB 0.610 41.429 40.800 0.033 0.000 1.179 106 D HN 0.303 nan 8.370 nan 0.000 0.456 107 I N 2.439 123.019 120.570 0.017 0.000 2.533 107 I HA 0.301 4.471 4.170 0.000 0.000 0.290 107 I C -0.192 175.939 176.117 0.024 0.000 1.056 107 I CA -0.774 60.537 61.300 0.019 0.000 1.057 107 I CB 1.972 39.982 38.000 0.017 0.000 1.240 107 I HN 0.075 nan 8.210 nan 0.000 0.423 108 I N 6.489 127.077 120.570 0.030 0.000 2.297 108 I HA 0.246 4.416 4.170 0.000 0.000 0.291 108 I C -0.287 175.863 176.117 0.056 0.000 1.033 108 I CA -0.691 60.634 61.300 0.041 0.000 1.253 108 I CB 1.157 39.178 38.000 0.036 0.000 1.396 108 I HN 0.186 nan 8.210 nan 0.000 0.476 109 V N 5.644 125.608 119.914 0.082 0.000 2.461 109 V HA 0.372 4.492 4.120 0.000 0.000 0.275 109 V C 0.610 176.837 176.094 0.223 0.000 1.047 109 V CA -0.295 62.085 62.300 0.133 0.000 0.955 109 V CB 1.132 33.041 31.823 0.143 0.000 0.988 109 V HN 0.866 nan 8.190 nan 0.000 0.471 110 T N 1.319 115.950 114.554 0.128 0.000 2.926 110 T HA 0.608 4.958 4.350 0.000 0.000 0.289 110 T C 0.973 175.508 174.700 -0.275 0.000 1.054 110 T CA -0.743 61.346 62.100 -0.019 0.000 1.015 110 T CB 1.478 70.315 68.868 -0.052 0.000 1.167 110 T HN 0.210 nan 8.240 nan 0.000 0.526 111 I N 0.529 120.712 120.570 -0.644 0.000 2.286 111 I HA -0.133 4.037 4.170 0.000 0.000 0.248 111 I C 1.835 177.779 176.117 -0.289 0.000 1.115 111 I CA 1.339 62.229 61.300 -0.684 0.000 1.392 111 I CB -0.276 37.328 38.000 -0.660 0.000 1.065 111 I HN 0.658 nan 8.210 nan 0.000 0.418 112 D N 0.813 121.098 120.400 -0.192 0.000 2.224 112 D HA -0.116 4.524 4.640 0.000 0.000 0.205 112 D C 1.442 177.702 176.300 -0.067 0.000 0.965 112 D CA 1.008 54.944 54.000 -0.108 0.000 0.852 112 D CB -0.426 40.325 40.800 -0.080 0.000 0.947 112 D HN 0.505 nan 8.370 nan 0.000 0.494 113 N N -0.039 118.630 118.700 -0.052 0.000 2.230 113 N HA -0.058 4.683 4.740 0.000 0.000 0.202 113 N C -0.107 175.403 175.510 0.000 0.000 1.119 113 N CA -0.183 52.856 53.050 -0.017 0.000 0.851 113 N CB 0.168 38.654 38.487 -0.002 0.000 0.990 113 N HN -0.066 nan 8.380 nan 0.000 0.497 114 S N 0.265 115.962 115.700 -0.005 0.000 2.704 114 S HA 0.766 5.236 4.470 0.000 0.000 0.305 114 S C 0.144 174.743 174.600 -0.001 0.000 1.107 114 S CA -1.026 57.191 58.200 0.028 0.000 0.993 114 S CB 1.340 64.608 63.200 0.114 0.000 1.110 114 S HN 0.307 nan 8.310 nan 0.000 0.534 115 I N -2.922 117.651 120.570 0.005 0.000 2.740 115 I HA 0.651 4.822 4.170 0.000 0.000 0.303 115 I C -3.194 172.912 176.117 -0.018 0.000 1.044 115 I CA -3.281 58.009 61.300 -0.015 0.000 1.064 115 I CB 1.799 39.785 38.000 -0.022 0.000 1.249 115 I HN 0.284 nan 8.210 nan 0.000 0.433 116 P HA 0.073 nan 4.420 nan 0.000 0.263 116 P C 0.793 178.027 177.300 -0.112 0.000 1.175 116 P CA 0.289 63.368 63.100 -0.036 0.000 0.761 116 P CB 0.708 32.390 31.700 -0.030 0.000 0.794 117 I N 2.918 123.392 120.570 -0.160 0.000 2.335 117 I HA -0.271 3.899 4.170 0.000 0.000 0.251 117 I C 1.695 177.410 176.117 -0.671 0.000 1.129 117 I CA 1.612 62.647 61.300 -0.442 0.000 1.402 117 I CB 0.032 37.739 38.000 -0.490 0.000 1.069 117 I HN 0.439 nan 8.210 nan 0.000 0.424 118 E N 0.395 120.397 120.200 -0.330 0.000 2.153 118 E HA -0.241 4.109 4.350 0.000 0.000 0.194 118 E C 1.586 178.159 176.600 -0.045 0.000 0.988 118 E CA 1.350 57.681 56.400 -0.115 0.000 0.811 118 E CB -0.071 29.646 29.700 0.029 0.000 0.746 118 E HN 0.555 nan 8.360 nan 0.000 0.466 119 D N 0.765 121.122 120.400 -0.071 0.000 2.117 119 D HA -0.148 4.492 4.640 0.000 0.000 0.197 119 D C 1.927 178.211 176.300 -0.025 0.000 0.987 119 D CA 0.539 54.523 54.000 -0.027 0.000 0.829 119 D CB -0.236 40.548 40.800 -0.027 0.000 0.961 119 D HN 0.068 nan 8.370 nan 0.000 0.460 120 L N -0.047 121.111 121.223 -0.108 0.000 2.012 120 L HA -0.162 4.178 4.340 0.000 0.000 0.210 120 L C 1.948 178.867 176.870 0.081 0.000 1.073 120 L CA 1.509 56.307 54.840 -0.069 0.000 0.748 120 L CB -0.505 41.447 42.059 -0.178 0.000 0.891 120 L HN -0.116 nan 8.230 nan 0.000 0.431 121 F N 0.387 120.355 119.950 0.029 0.000 2.171 121 F HA -0.182 4.345 4.527 0.001 0.000 0.300 121 F C 2.567 178.404 175.800 0.062 0.000 1.090 121 F CA 1.463 59.504 58.000 0.068 0.000 1.293 121 F CB -1.105 37.930 39.000 0.058 0.000 1.013 121 F HN 0.190 nan 8.300 nan 0.000 0.486 122 K N 0.374 120.909 120.400 0.224 0.000 2.057 122 K HA -0.160 4.160 4.320 0.000 0.000 0.207 122 K C 1.999 178.661 176.600 0.104 0.000 1.049 122 K CA 1.292 57.658 56.287 0.132 0.000 0.931 122 K CB -0.079 32.473 32.500 0.086 0.000 0.714 122 K HN 0.062 nan 8.250 nan 0.000 0.440 123 I N 1.465 122.093 120.570 0.097 0.000 2.252 123 I HA -0.243 3.928 4.170 0.000 0.000 0.245 123 I C 2.240 178.414 176.117 0.096 0.000 1.102 123 I CA 1.264 62.611 61.300 0.078 0.000 1.385 123 I CB -1.056 36.977 38.000 0.055 0.000 1.064 123 I HN 0.240 nan 8.210 nan 0.000 0.414 124 L N 0.454 121.764 121.223 0.146 0.000 2.131 124 L HA -0.193 4.147 4.340 0.000 0.000 0.210 124 L C 2.564 179.500 176.870 0.110 0.000 1.092 124 L CA 1.159 56.096 54.840 0.162 0.000 0.759 124 L CB -0.542 41.691 42.059 0.290 0.000 0.903 124 L HN 0.344 nan 8.230 nan 0.000 0.435 125 E N 0.926 121.187 120.200 0.102 0.000 2.077 125 E HA -0.253 4.097 4.350 0.000 0.000 0.193 125 E C 2.089 178.708 176.600 0.031 0.000 0.989 125 E CA 1.338 57.766 56.400 0.047 0.000 0.800 125 E CB 0.138 29.866 29.700 0.047 0.000 0.746 125 E HN 0.430 nan 8.360 nan 0.000 0.452 126 K N 0.038 120.463 120.400 0.042 0.000 2.057 126 K HA -0.118 4.202 4.320 0.000 0.000 0.207 126 K C 2.371 178.987 176.600 0.027 0.000 1.049 126 K CA 1.416 57.721 56.287 0.030 0.000 0.931 126 K CB -0.093 32.426 32.500 0.032 0.000 0.714 126 K HN 0.054 nan 8.250 nan 0.000 0.440 127 R N 0.527 121.050 120.500 0.038 0.000 2.115 127 R HA -0.001 4.339 4.340 0.000 0.000 0.230 127 R C 2.200 178.513 176.300 0.023 0.000 1.111 127 R CA 0.990 57.111 56.100 0.035 0.000 0.976 127 R CB -0.178 30.153 30.300 0.051 0.000 0.870 127 R HN 0.170 nan 8.270 nan 0.000 0.445 128 I N 0.440 121.019 120.570 0.015 0.000 2.500 128 I HA -0.118 4.052 4.170 0.000 0.000 0.252 128 I C 1.500 177.607 176.117 -0.016 0.000 1.142 128 I CA 0.407 61.700 61.300 -0.011 0.000 1.451 128 I CB -0.042 37.933 38.000 -0.041 0.000 1.093 128 I HN 0.234 nan 8.210 nan 0.000 0.430 129 E N 0.000 120.195 120.200 -0.008 0.000 2.725 129 E HA 0.000 4.350 4.350 0.000 0.000 0.291 129 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 129 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440