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 2ccz_1_B DATA FIRST_RESID -4 DATA SEQUENCE PNSLXMTNRL VLSGTVCRAP LRKVSPSGIP HCQFVLEHRS VQEEAGFHRQ DATA SEQUENCE AWCQMPVIVS GHENQAITHS ITVGSRITVQ GFISCHKAKN GLSKMVLHAE DATA SEQUENCE QIELIDSVDK LAAALEHHHH 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 -4 P HA 0.000 nan 4.420 nan 0.000 0.216 -4 P C 0.000 177.275 177.300 -0.041 0.000 1.155 -4 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 -4 P CB 0.000 31.662 31.700 -0.064 0.000 0.726 -3 N N 1.046 119.726 118.700 -0.033 0.000 2.060 -3 N HA 0.306 5.059 4.740 0.021 0.000 0.216 -3 N C 1.220 176.712 175.510 -0.031 0.000 1.047 -3 N CA 0.932 53.965 53.050 -0.028 0.000 1.062 -3 N CB -0.978 37.496 38.487 -0.022 0.000 1.341 -3 N HN 0.625 nan 8.380 nan 0.000 0.550 -2 S N 0.082 115.766 115.700 -0.026 0.000 2.687 -2 S HA -0.066 4.416 4.470 0.021 0.000 0.635 -2 S C 0.991 175.576 174.600 -0.025 0.000 3.241 -2 S CA 1.310 59.494 58.200 -0.025 0.000 3.447 -2 S CB -1.918 61.265 63.200 -0.028 0.000 0.333 -2 S HN 0.902 nan 8.310 nan 0.000 1.796 2 T N -0.336 114.197 114.554 -0.035 0.000 2.879 2 T HA 0.845 5.207 4.350 0.021 0.000 0.290 2 T C -1.066 173.623 174.700 -0.018 0.000 0.993 2 T CA 0.550 62.632 62.100 -0.031 0.000 0.975 2 T CB 1.609 70.465 68.868 -0.020 0.000 0.981 2 T HN 0.965 nan 8.240 nan 0.000 0.439 3 N N 3.697 122.389 118.700 -0.013 0.000 2.576 3 N HA 0.590 5.342 4.740 0.021 0.000 0.269 3 N C -0.796 174.755 175.510 0.069 0.000 1.058 3 N CA -0.937 52.129 53.050 0.027 0.000 0.860 3 N CB 1.036 39.544 38.487 0.034 0.000 1.249 3 N HN 0.639 nan 8.380 nan 0.000 0.525 4 R N 2.089 122.620 120.500 0.052 0.000 2.502 4 R HA 0.445 4.797 4.340 0.021 0.000 0.298 4 R C -1.437 174.882 176.300 0.032 0.000 1.018 4 R CA -0.654 55.479 56.100 0.055 0.000 0.899 4 R CB 2.013 32.333 30.300 0.033 0.000 1.181 4 R HN 0.531 nan 8.270 nan 0.000 0.444 5 L N 3.742 124.984 121.223 0.031 0.000 2.329 5 L HA 0.571 4.923 4.340 0.021 0.000 0.279 5 L C -0.963 175.899 176.870 -0.014 0.000 1.014 5 L CA -0.657 54.179 54.840 -0.007 0.000 0.814 5 L CB 2.148 44.193 42.059 -0.023 0.000 1.257 5 L HN 0.299 nan 8.230 nan 0.000 0.424 6 V N 5.999 125.895 119.914 -0.030 0.000 2.327 6 V HA 0.323 4.455 4.120 0.021 0.000 0.272 6 V C -0.107 175.961 176.094 -0.044 0.000 1.019 6 V CA -0.586 61.701 62.300 -0.022 0.000 0.814 6 V CB 1.193 33.010 31.823 -0.010 0.000 1.040 6 V HN 0.577 nan 8.190 nan 0.000 0.440 7 L N 3.851 125.047 121.223 -0.045 0.000 2.360 7 L HA 0.895 5.248 4.340 0.021 0.000 0.271 7 L C 0.409 177.298 176.870 0.032 0.000 1.057 7 L CA 0.627 55.434 54.840 -0.056 0.000 0.803 7 L CB 2.104 44.112 42.059 -0.085 0.000 1.207 7 L HN 0.799 nan 8.230 nan 0.000 0.445 8 S N 1.641 117.412 115.700 0.118 0.000 2.632 8 S HA 1.041 5.523 4.470 0.021 0.000 0.289 8 S C -0.457 174.270 174.600 0.211 0.000 1.115 8 S CA 0.033 58.321 58.200 0.147 0.000 0.889 8 S CB 1.914 65.194 63.200 0.135 0.000 1.116 8 S HN 1.398 nan 8.310 nan 0.000 0.486 9 G N 0.164 109.028 108.800 0.107 0.000 2.352 9 G HA2 0.365 4.337 3.960 0.021 0.000 0.283 9 G HA3 0.365 4.337 3.960 0.021 0.000 0.283 9 G C -1.349 173.576 174.900 0.043 0.000 1.308 9 G CA -0.415 44.719 45.100 0.058 0.000 0.892 9 G HN 0.943 nan 8.290 nan 0.000 0.504 10 T N 0.947 115.522 114.554 0.034 0.000 2.756 10 T HA 0.492 4.854 4.350 0.021 0.000 0.290 10 T C 0.452 175.179 174.700 0.045 0.000 0.985 10 T CA -0.244 61.873 62.100 0.030 0.000 0.955 10 T CB 1.464 70.346 68.868 0.023 0.000 0.930 10 T HN 0.756 nan 8.240 nan 0.000 0.451 11 V N 4.131 124.063 119.914 0.030 0.000 2.452 11 V HA -0.063 4.069 4.120 0.021 0.000 0.286 11 V C 1.733 177.856 176.094 0.049 0.000 0.995 11 V CA 0.054 62.383 62.300 0.049 0.000 1.116 11 V CB -0.575 31.215 31.823 -0.056 0.000 0.954 11 V HN 1.214 nan 8.190 nan 0.000 0.473 12 C N 6.604 125.952 119.300 0.080 0.000 3.440 12 C HA 0.067 4.539 4.460 0.021 0.000 0.294 12 C C 1.829 176.856 174.990 0.062 0.000 1.261 12 C CA 0.856 59.918 59.018 0.072 0.000 1.783 12 C CB -0.497 27.295 27.740 0.087 0.000 2.126 12 C HN 0.965 nan 8.230 nan 0.000 0.460 13 R N 0.774 121.319 120.500 0.075 0.000 2.606 13 R HA 0.596 4.948 4.340 0.021 0.000 0.249 13 R C 0.689 177.033 176.300 0.074 0.000 1.127 13 R CA 0.316 56.454 56.100 0.063 0.000 1.133 13 R CB 0.462 30.796 30.300 0.057 0.000 1.243 13 R HN 1.229 nan 8.270 nan 0.000 0.558 14 A N -0.182 122.672 122.820 0.057 0.000 5.695 14 A HA -0.190 4.142 4.320 0.021 0.000 0.297 14 A C -2.103 175.494 177.584 0.021 0.000 1.947 14 A CA 0.527 52.598 52.037 0.056 0.000 0.717 14 A CB -2.962 16.100 19.000 0.103 0.000 1.252 14 A HN 0.880 nan 8.150 nan 0.000 0.378 15 P HA 0.553 nan 4.420 nan 0.000 0.286 15 P C -1.208 176.128 177.300 0.059 0.000 1.269 15 P CA -0.172 62.973 63.100 0.074 0.000 0.787 15 P CB 0.527 32.211 31.700 -0.025 0.000 0.920 16 L N 3.852 125.122 121.223 0.078 0.000 2.260 16 L HA 0.464 4.816 4.340 0.021 0.000 0.289 16 L C 1.121 178.022 176.870 0.052 0.000 1.057 16 L CA -0.066 54.803 54.840 0.049 0.000 0.811 16 L CB 0.300 42.380 42.059 0.035 0.000 1.184 16 L HN 0.310 nan 8.230 nan 0.000 0.429 17 R N 2.936 123.460 120.500 0.040 0.000 2.215 17 R HA 0.507 4.859 4.340 0.021 0.000 0.337 17 R C -0.746 175.574 176.300 0.033 0.000 1.010 17 R CA -0.602 55.517 56.100 0.032 0.000 0.871 17 R CB 0.494 30.807 30.300 0.023 0.000 1.134 17 R HN 0.390 nan 8.270 nan 0.000 0.477 18 K N 1.910 122.336 120.400 0.044 0.000 2.395 18 K HA 0.387 4.719 4.320 0.021 0.000 0.247 18 K C -1.589 175.041 176.600 0.050 0.000 0.973 18 K CA -0.775 55.541 56.287 0.048 0.000 0.828 18 K CB 2.273 34.807 32.500 0.057 0.000 1.272 18 K HN 0.263 nan 8.250 nan 0.000 0.439 19 V N 1.431 121.366 119.914 0.035 0.000 2.398 19 V HA 0.641 4.773 4.120 0.021 0.000 0.286 19 V C -0.914 175.233 176.094 0.087 0.000 1.026 19 V CA -0.117 62.186 62.300 0.006 0.000 0.868 19 V CB 1.554 33.367 31.823 -0.016 0.000 0.982 19 V HN 0.718 nan 8.190 nan 0.000 0.443 20 S N 6.537 122.343 115.700 0.176 0.000 2.608 20 S HA 0.497 4.980 4.470 0.021 0.000 0.291 20 S C -1.998 172.668 174.600 0.110 0.000 1.146 20 S CA -0.975 57.325 58.200 0.167 0.000 1.043 20 S CB 1.656 64.989 63.200 0.221 0.000 1.037 20 S HN 0.794 nan 8.310 nan 0.000 0.520 21 P HA -0.089 nan 4.420 nan 0.000 0.228 21 P C 0.404 177.742 177.300 0.062 0.000 1.143 21 P CA 1.010 64.143 63.100 0.056 0.000 0.771 21 P CB -0.082 31.643 31.700 0.041 0.000 0.764 22 S N -3.042 112.710 115.700 0.087 0.000 2.503 22 S HA 0.349 4.832 4.470 0.021 0.000 0.215 22 S C 1.707 176.357 174.600 0.083 0.000 1.003 22 S CA 0.462 58.715 58.200 0.087 0.000 0.910 22 S CB 0.369 63.638 63.200 0.115 0.000 0.790 22 S HN 0.353 nan 8.310 nan 0.000 0.514 23 G N 1.006 109.853 108.800 0.079 0.000 2.541 23 G HA2 -0.132 3.841 3.960 0.021 0.000 0.201 23 G HA3 -0.132 3.841 3.960 0.021 0.000 0.201 23 G C 0.330 175.264 174.900 0.057 0.000 1.026 23 G CA -0.323 44.822 45.100 0.076 0.000 0.687 23 G HN 0.779 nan 8.290 nan 0.000 0.492 24 I N 1.922 122.481 120.570 -0.019 0.000 2.720 24 I HA 0.747 4.929 4.170 0.021 0.000 0.287 24 I C -1.911 173.870 176.117 -0.560 0.000 1.090 24 I CA -1.646 59.502 61.300 -0.253 0.000 1.384 24 I CB -0.153 37.697 38.000 -0.250 0.000 1.420 24 I HN 0.120 nan 8.210 nan 0.000 0.575 25 P HA 0.471 nan 4.420 nan 0.000 0.284 25 P C -1.143 175.810 177.300 -0.579 0.000 1.253 25 P CA 0.053 62.875 63.100 -0.463 0.000 0.800 25 P CB 0.554 32.009 31.700 -0.409 0.000 0.961 26 H N 0.570 119.596 119.070 -0.072 0.000 2.667 26 H HA 0.355 4.926 4.556 0.024 0.000 0.353 26 H C -0.899 174.401 175.328 -0.046 0.000 1.072 26 H CA -0.413 55.599 56.048 -0.059 0.000 1.214 26 H CB 1.655 31.386 29.762 -0.053 0.000 1.600 26 H HN 0.380 nan 8.280 nan 0.000 0.527 27 C N 3.883 123.229 119.300 0.076 0.000 2.346 27 C HA 0.314 4.786 4.460 0.021 0.000 0.326 27 C C -0.498 174.559 174.990 0.112 0.000 1.224 27 C CA -0.319 58.750 59.018 0.085 0.000 1.408 27 C CB 0.547 28.328 27.740 0.068 0.000 2.089 27 C HN 0.686 nan 8.230 nan 0.000 0.456 28 Q N 4.434 124.294 119.800 0.101 0.000 2.342 28 Q HA 0.742 5.094 4.340 0.021 0.000 0.267 28 Q C -1.092 175.009 176.000 0.167 0.000 1.038 28 Q CA -0.213 55.592 55.803 0.003 0.000 0.832 28 Q CB 1.985 30.675 28.738 -0.080 0.000 1.323 28 Q HN 0.819 nan 8.270 nan 0.000 0.448 29 F N -0.342 119.564 119.950 -0.073 0.000 2.789 29 F HA 0.737 5.274 4.527 0.016 0.000 0.319 29 F C -1.576 174.187 175.800 -0.062 0.000 1.168 29 F CA -1.190 56.776 58.000 -0.056 0.000 0.934 29 F CB 1.037 40.008 39.000 -0.048 0.000 1.375 29 F HN 0.143 nan 8.300 nan 0.000 0.480 30 V N 2.278 122.320 119.914 0.213 0.000 2.531 30 V HA 0.672 4.805 4.120 0.021 0.000 0.301 30 V C -1.594 174.591 176.094 0.151 0.000 1.034 30 V CA -0.771 61.567 62.300 0.064 0.000 0.865 30 V CB 1.673 33.513 31.823 0.028 0.000 0.995 30 V HN 0.807 nan 8.190 nan 0.000 0.424 31 L N 5.809 127.076 121.223 0.073 0.000 2.282 31 L HA 0.597 4.950 4.340 0.021 0.000 0.288 31 L C -0.113 176.767 176.870 0.017 0.000 1.033 31 L CA 0.238 55.136 54.840 0.097 0.000 0.807 31 L CB 1.532 43.653 42.059 0.102 0.000 1.209 31 L HN 0.820 nan 8.230 nan 0.000 0.423 32 E N 3.482 123.705 120.200 0.039 0.000 2.073 32 E HA 0.212 4.574 4.350 0.021 0.000 0.269 32 E C -1.262 175.355 176.600 0.028 0.000 0.917 32 E CA -0.565 55.841 56.400 0.011 0.000 0.757 32 E CB 0.470 30.223 29.700 0.089 0.000 1.111 32 E HN 0.740 nan 8.360 nan 0.000 0.410 33 H N 3.714 122.726 119.070 -0.097 0.000 2.482 33 H HA 0.560 5.128 4.556 0.019 0.000 0.344 33 H C -0.960 174.381 175.328 0.021 0.000 1.151 33 H CA -0.502 55.517 56.048 -0.050 0.000 1.300 33 H CB 0.973 30.678 29.762 -0.095 0.000 1.494 33 H HN 0.448 nan 8.280 nan 0.000 0.542 34 R N 2.220 122.296 120.500 -0.705 0.000 2.572 34 R HA 0.418 4.770 4.340 0.021 0.000 0.273 34 R C -1.824 174.263 176.300 -0.356 0.000 1.168 34 R CA -0.046 55.908 56.100 -0.243 0.000 1.021 34 R CB 0.908 31.188 30.300 -0.034 0.000 1.249 34 R HN 0.925 nan 8.270 nan 0.000 0.423 35 S N 0.884 116.523 115.700 -0.102 0.000 2.611 35 S HA 0.653 5.136 4.470 0.021 0.000 0.268 35 S C -1.578 173.071 174.600 0.083 0.000 1.156 35 S CA -0.858 57.341 58.200 -0.003 0.000 0.817 35 S CB 1.773 65.022 63.200 0.081 0.000 1.122 35 S HN 0.224 nan 8.310 nan 0.000 0.466 36 V N 2.202 122.163 119.914 0.079 0.000 2.540 36 V HA 0.832 4.964 4.120 0.021 0.000 0.302 36 V C -0.464 175.682 176.094 0.086 0.000 1.035 36 V CA -0.303 62.053 62.300 0.093 0.000 0.873 36 V CB 1.111 32.989 31.823 0.092 0.000 0.992 36 V HN 1.096 nan 8.190 nan 0.000 0.428 37 Q N 3.035 122.881 119.800 0.077 0.000 2.841 37 Q HA 0.765 5.117 4.340 0.021 0.000 0.309 37 Q C -1.548 174.433 176.000 -0.033 0.000 0.868 37 Q CA -1.009 54.809 55.803 0.024 0.000 0.760 37 Q CB 2.739 31.490 28.738 0.022 0.000 1.454 37 Q HN 0.549 nan 8.270 nan 0.000 0.449 38 E N -1.177 118.954 120.200 -0.115 0.000 4.651 38 E HA 0.023 4.385 4.350 0.021 0.000 0.436 38 E C 0.280 176.643 176.600 -0.395 0.000 1.180 38 E CA 0.653 56.904 56.400 -0.249 0.000 2.014 38 E CB -0.092 29.435 29.700 -0.288 0.000 0.945 38 E HN 0.903 nan 8.360 nan 0.000 0.428 39 E N 1.752 121.689 120.200 -0.439 0.000 2.424 39 E HA -0.365 3.997 4.350 0.021 0.000 0.227 39 E C 1.458 177.850 176.600 -0.346 0.000 0.859 39 E CA 3.751 59.915 56.400 -0.394 0.000 0.971 39 E CB -1.207 28.240 29.700 -0.422 0.000 1.027 39 E HN 0.810 nan 8.360 nan 0.000 0.536 40 A N -0.964 121.627 122.820 -0.381 0.000 1.833 40 A HA 0.466 4.799 4.320 0.021 0.000 0.215 40 A C 2.425 179.962 177.584 -0.078 0.000 1.275 40 A CA 2.345 54.320 52.037 -0.104 0.000 0.602 40 A CB -0.421 18.661 19.000 0.136 0.000 0.929 40 A HN 1.587 nan 8.150 nan 0.000 0.462 41 G N -0.903 107.961 108.800 0.105 0.000 4.552 41 G HA2 0.480 4.452 3.960 0.021 0.000 0.281 41 G HA3 0.480 4.452 3.960 0.021 0.000 0.281 41 G C -0.216 174.722 174.900 0.063 0.000 1.037 41 G CA -0.452 44.664 45.100 0.026 0.000 0.806 41 G HN 0.303 nan 8.290 nan 0.000 0.495 42 F N 0.848 120.640 119.950 -0.263 0.000 2.410 42 F HA 0.454 4.994 4.527 0.022 0.000 0.349 42 F C 0.229 175.872 175.800 -0.262 0.000 1.117 42 F CA -1.344 56.530 58.000 -0.210 0.000 1.104 42 F CB 0.993 39.946 39.000 -0.079 0.000 1.122 42 F HN 0.014 nan 8.300 nan 0.000 0.483 43 H N 2.184 121.361 119.070 0.179 0.000 2.723 43 H HA 0.429 4.997 4.556 0.020 0.000 0.294 43 H C -0.313 175.067 175.328 0.087 0.000 1.079 43 H CA -0.520 55.586 56.048 0.097 0.000 1.411 43 H CB 0.819 30.626 29.762 0.074 0.000 1.439 43 H HN 0.473 nan 8.280 nan 0.000 0.474 44 R N 1.963 122.559 120.500 0.159 0.000 2.778 44 R HA 0.357 4.710 4.340 0.021 0.000 0.277 44 R C -1.082 175.290 176.300 0.120 0.000 0.977 44 R CA -0.784 55.390 56.100 0.123 0.000 0.950 44 R CB 1.370 31.721 30.300 0.084 0.000 1.165 44 R HN 0.660 nan 8.270 nan 0.000 0.474 45 Q N 1.006 120.875 119.800 0.114 0.000 2.301 45 Q HA 0.793 5.145 4.340 0.021 0.000 0.267 45 Q C -1.542 174.545 176.000 0.145 0.000 1.035 45 Q CA -0.838 55.036 55.803 0.118 0.000 0.856 45 Q CB 2.137 30.936 28.738 0.102 0.000 1.337 45 Q HN 0.720 nan 8.270 nan 0.000 0.450 46 A N 3.197 126.120 122.820 0.172 0.000 2.356 46 A HA 0.731 5.063 4.320 0.021 0.000 0.310 46 A C -1.980 175.788 177.584 0.308 0.000 1.075 46 A CA -0.546 51.626 52.037 0.224 0.000 0.746 46 A CB 0.991 20.125 19.000 0.225 0.000 1.221 46 A HN 0.706 nan 8.150 nan 0.000 0.443 47 W N 1.752 123.132 121.300 0.132 0.000 3.217 47 W HA 0.642 5.316 4.660 0.023 0.000 0.323 47 W C -2.170 174.419 176.519 0.116 0.000 1.216 47 W CA -1.043 56.370 57.345 0.113 0.000 1.194 47 W CB 1.164 30.654 29.460 0.050 0.000 1.397 47 W HN 1.269 nan 8.180 nan 0.000 0.537 48 C N 3.944 122.566 119.300 -1.131 0.000 3.259 48 C HA 0.270 4.742 4.460 0.021 0.000 0.431 48 C C -1.147 173.335 174.990 -0.847 0.000 0.967 48 C CA -0.153 58.157 59.018 -1.179 0.000 1.175 48 C CB 1.209 28.648 27.740 -0.501 0.000 1.566 48 C HN 0.744 nan 8.230 nan 0.000 0.615 49 Q N 4.003 123.325 119.800 -0.797 0.000 2.563 49 Q HA 0.343 4.696 4.340 0.021 0.000 0.232 49 Q C -0.439 175.424 176.000 -0.229 0.000 1.106 49 Q CA -0.260 55.312 55.803 -0.385 0.000 0.913 49 Q CB 1.452 30.053 28.738 -0.227 0.000 1.175 49 Q HN 0.673 nan 8.270 nan 0.000 0.540 50 M N 3.944 123.427 119.600 -0.196 0.000 2.156 50 M HA 0.252 4.744 4.480 0.021 0.000 0.345 50 M C -2.443 173.749 176.300 -0.179 0.000 1.398 50 M CA -1.702 53.496 55.300 -0.171 0.000 1.148 50 M CB 0.683 33.185 32.600 -0.164 0.000 1.663 50 M HN 0.104 nan 8.290 nan 0.000 0.464 51 P HA 0.084 nan 4.420 nan 0.000 0.267 51 P C -1.258 175.839 177.300 -0.338 0.000 1.209 51 P CA -0.019 62.949 63.100 -0.220 0.000 0.763 51 P CB 0.532 32.128 31.700 -0.174 0.000 0.816 52 V N 5.673 125.276 119.914 -0.518 0.000 2.628 52 V HA 0.514 4.646 4.120 0.021 0.000 0.306 52 V C 0.166 175.813 176.094 -0.745 0.000 1.045 52 V CA -0.704 61.171 62.300 -0.708 0.000 0.905 52 V CB 2.074 33.258 31.823 -1.065 0.000 0.997 52 V HN 0.439 nan 8.190 nan 0.000 0.436 53 I N 3.682 123.890 120.570 -0.603 0.000 2.608 53 I HA 0.682 4.864 4.170 0.021 0.000 0.295 53 I C -1.316 174.627 176.117 -0.290 0.000 1.049 53 I CA -0.637 60.402 61.300 -0.435 0.000 1.063 53 I CB 2.119 39.861 38.000 -0.430 0.000 1.248 53 I HN 0.379 nan 8.210 nan 0.000 0.424 54 V N 6.375 126.224 119.914 -0.109 0.000 2.325 54 V HA 0.347 4.479 4.120 0.021 0.000 0.280 54 V C -0.087 176.026 176.094 0.031 0.000 1.016 54 V CA -0.387 61.906 62.300 -0.012 0.000 0.818 54 V CB 1.039 32.909 31.823 0.078 0.000 1.019 54 V HN 0.746 nan 8.190 nan 0.000 0.434 55 S N 4.032 119.773 115.700 0.068 0.000 2.437 55 S HA 0.879 5.361 4.470 0.021 0.000 0.305 55 S C 0.081 174.710 174.600 0.048 0.000 1.109 55 S CA 0.531 58.817 58.200 0.143 0.000 1.099 55 S CB 1.012 64.386 63.200 0.289 0.000 1.004 55 S HN 1.852 nan 8.310 nan 0.000 0.475 56 G N 4.035 112.787 108.800 -0.081 0.000 2.515 56 G HA2 -0.053 3.919 3.960 0.021 0.000 0.686 56 G HA3 -0.053 3.919 3.960 0.021 0.000 0.686 56 G C 0.047 174.882 174.900 -0.109 0.000 1.274 56 G CA -0.558 44.510 45.100 -0.053 0.000 0.874 56 G HN 0.737 nan 8.290 nan 0.000 0.631 57 H N 0.126 119.171 119.070 -0.041 0.000 2.357 57 H HA -0.033 4.530 4.556 0.012 0.000 0.301 57 H C 2.382 177.702 175.328 -0.014 0.000 1.082 57 H CA 1.736 57.767 56.048 -0.030 0.000 1.342 57 H CB 0.132 29.883 29.762 -0.018 0.000 1.389 57 H HN 0.711 nan 8.280 nan 0.000 0.511 58 E N 0.973 121.244 120.200 0.119 0.000 2.086 58 E HA -0.214 4.148 4.350 0.021 0.000 0.200 58 E C 1.219 177.841 176.600 0.038 0.000 1.012 58 E CA 1.400 57.842 56.400 0.071 0.000 0.812 58 E CB -0.084 29.653 29.700 0.062 0.000 0.743 58 E HN 0.513 nan 8.360 nan 0.000 0.453 59 N N -0.791 117.920 118.700 0.018 0.000 2.299 59 N HA -0.052 4.701 4.740 0.021 0.000 0.187 59 N C 1.358 176.845 175.510 -0.039 0.000 1.099 59 N CA -0.175 52.876 53.050 0.002 0.000 0.867 59 N CB 0.289 38.785 38.487 0.016 0.000 0.974 59 N HN -0.015 nan 8.380 nan 0.000 0.477 60 Q N 0.853 120.607 119.800 -0.076 0.000 2.436 60 Q HA 0.139 4.492 4.340 0.021 0.000 0.209 60 Q C 1.573 177.452 176.000 -0.201 0.000 0.965 60 Q CA 0.504 56.208 55.803 -0.165 0.000 0.910 60 Q CB -0.029 28.587 28.738 -0.204 0.000 0.980 60 Q HN 0.363 nan 8.270 nan 0.000 0.491 61 A N 0.602 123.382 122.820 -0.067 0.000 1.821 61 A HA -0.139 4.194 4.320 0.021 0.000 0.215 61 A C 2.377 179.947 177.584 -0.023 0.000 1.214 61 A CA 2.166 54.205 52.037 0.003 0.000 0.608 61 A CB -1.551 17.471 19.000 0.037 0.000 0.862 61 A HN 0.486 nan 8.150 nan 0.000 0.448 62 I N -0.964 119.594 120.570 -0.020 0.000 2.479 62 I HA -0.194 3.988 4.170 0.021 0.000 0.258 62 I C 2.597 178.677 176.117 -0.062 0.000 1.165 62 I CA 3.064 64.350 61.300 -0.022 0.000 1.422 62 I CB -2.176 35.816 38.000 -0.014 0.000 1.087 62 I HN 0.477 nan 8.210 nan 0.000 0.441 63 T N -0.615 113.861 114.554 -0.130 0.000 2.708 63 T HA -0.213 4.149 4.350 0.021 0.000 0.266 63 T C 1.657 176.249 174.700 -0.180 0.000 1.037 63 T CA 1.903 63.890 62.100 -0.188 0.000 1.146 63 T CB -0.606 68.125 68.868 -0.228 0.000 0.865 63 T HN 0.875 nan 8.240 nan 0.000 0.435 64 H N 0.146 119.190 119.070 -0.044 0.000 2.559 64 H HA 0.048 4.610 4.556 0.010 0.000 0.290 64 H C 2.055 177.352 175.328 -0.052 0.000 1.073 64 H CA 0.707 56.729 56.048 -0.044 0.000 1.205 64 H CB 0.037 29.782 29.762 -0.029 0.000 1.338 64 H HN 0.189 nan 8.280 nan 0.000 0.619 65 S N 0.184 115.887 115.700 0.005 0.000 2.526 65 S HA 0.086 4.569 4.470 0.021 0.000 0.220 65 S C 0.518 175.075 174.600 -0.071 0.000 1.017 65 S CA -0.582 57.606 58.200 -0.021 0.000 0.930 65 S CB 0.124 63.314 63.200 -0.017 0.000 0.856 65 S HN 0.353 nan 8.310 nan 0.000 0.497 66 I N 1.723 122.213 120.570 -0.134 0.000 2.359 66 I HA 0.723 4.905 4.170 0.021 0.000 0.294 66 I C -0.555 175.447 176.117 -0.192 0.000 0.987 66 I CA 0.100 61.281 61.300 -0.199 0.000 1.225 66 I CB 1.823 39.612 38.000 -0.351 0.000 1.366 66 I HN -0.045 nan 8.210 nan 0.000 0.466 67 T N 3.809 118.276 114.554 -0.144 0.000 2.838 67 T HA 0.477 4.839 4.350 0.021 0.000 0.292 67 T C -0.389 174.260 174.700 -0.086 0.000 1.113 67 T CA -0.801 61.238 62.100 -0.102 0.000 1.008 67 T CB 1.438 70.272 68.868 -0.057 0.000 1.259 67 T HN 0.481 nan 8.240 nan 0.000 0.520 68 V N 1.821 121.705 119.914 -0.050 0.000 2.644 68 V HA 0.317 4.449 4.120 0.021 0.000 0.305 68 V C 1.675 177.756 176.094 -0.023 0.000 1.053 68 V CA 1.952 64.238 62.300 -0.024 0.000 1.186 68 V CB -0.171 31.649 31.823 -0.005 0.000 0.895 68 V HN 1.367 nan 8.190 nan 0.000 0.490 69 G N 3.707 112.499 108.800 -0.014 0.000 2.258 69 G HA2 -0.262 3.710 3.960 0.021 0.000 0.233 69 G HA3 -0.262 3.710 3.960 0.021 0.000 0.233 69 G C 0.573 175.461 174.900 -0.020 0.000 1.006 69 G CA 0.240 45.334 45.100 -0.010 0.000 0.620 69 G HN 1.191 nan 8.290 nan 0.000 0.511 70 S N 2.053 117.728 115.700 -0.042 0.000 2.525 70 S HA 0.442 4.924 4.470 0.021 0.000 0.285 70 S C 1.001 175.576 174.600 -0.041 0.000 1.283 70 S CA 0.421 58.588 58.200 -0.055 0.000 1.072 70 S CB 0.152 63.291 63.200 -0.101 0.000 0.867 70 S HN 0.774 nan 8.310 nan 0.000 0.492 71 R N 4.120 124.605 120.500 -0.026 0.000 2.312 71 R HA 0.680 5.032 4.340 0.021 0.000 0.311 71 R C -0.360 175.935 176.300 -0.008 0.000 1.004 71 R CA -0.679 55.416 56.100 -0.008 0.000 0.902 71 R CB 0.089 30.388 30.300 -0.001 0.000 1.073 71 R HN 0.664 nan 8.270 nan 0.000 0.457 72 I N -2.370 118.206 120.570 0.010 0.000 3.181 72 I HA 0.511 4.694 4.170 0.021 0.000 0.311 72 I C -1.211 174.935 176.117 0.048 0.000 1.287 72 I CA -0.667 60.644 61.300 0.017 0.000 0.958 72 I CB 2.622 40.622 38.000 -0.000 0.000 1.294 72 I HN 0.463 nan 8.210 nan 0.000 0.467 73 T N 2.473 117.055 114.554 0.047 0.000 2.841 73 T HA 0.727 5.090 4.350 0.021 0.000 0.283 73 T C -1.131 173.603 174.700 0.056 0.000 1.000 73 T CA -0.604 61.527 62.100 0.053 0.000 0.977 73 T CB 1.761 70.653 68.868 0.039 0.000 0.979 73 T HN 0.823 nan 8.240 nan 0.000 0.446 74 V N 2.731 122.678 119.914 0.054 0.000 2.823 74 V HA 0.740 4.873 4.120 0.021 0.000 0.312 74 V C -1.529 174.576 176.094 0.019 0.000 1.072 74 V CA -0.583 61.745 62.300 0.047 0.000 0.937 74 V CB 1.993 33.855 31.823 0.065 0.000 1.013 74 V HN 0.821 nan 8.190 nan 0.000 0.430 75 Q N 3.258 123.070 119.800 0.020 0.000 2.337 75 Q HA 0.766 5.118 4.340 0.021 0.000 0.270 75 Q C -0.541 175.475 176.000 0.027 0.000 1.043 75 Q CA 0.186 56.001 55.803 0.019 0.000 0.794 75 Q CB 1.946 30.700 28.738 0.026 0.000 1.281 75 Q HN 1.336 nan 8.270 nan 0.000 0.446 76 G N 2.152 110.973 108.800 0.036 0.000 2.341 76 G HA2 0.362 4.334 3.960 0.021 0.000 0.299 76 G HA3 0.362 4.334 3.960 0.021 0.000 0.299 76 G C -1.806 173.169 174.900 0.125 0.000 1.274 76 G CA -0.601 44.541 45.100 0.070 0.000 0.853 76 G HN 0.558 nan 8.290 nan 0.000 0.493 77 F N -0.416 119.555 119.950 0.035 0.000 2.470 77 F HA 0.873 5.413 4.527 0.021 0.000 0.329 77 F C -0.269 175.578 175.800 0.079 0.000 1.072 77 F CA -1.534 56.479 58.000 0.022 0.000 0.989 77 F CB 1.288 40.275 39.000 -0.023 0.000 1.193 77 F HN 0.343 nan 8.300 nan 0.000 0.481 78 I N 2.896 123.632 120.570 0.276 0.000 2.331 78 I HA 0.356 4.538 4.170 0.021 0.000 0.292 78 I C 0.030 176.318 176.117 0.286 0.000 0.998 78 I CA -0.314 61.094 61.300 0.179 0.000 1.267 78 I CB 1.407 39.461 38.000 0.090 0.000 1.386 78 I HN 0.786 nan 8.210 nan 0.000 0.476 79 S N 4.932 120.803 115.700 0.284 0.000 2.677 79 S HA 0.694 5.177 4.470 0.021 0.000 0.304 79 S C -1.198 173.516 174.600 0.190 0.000 1.108 79 S CA -0.450 57.911 58.200 0.268 0.000 0.944 79 S CB 1.539 64.960 63.200 0.369 0.000 1.127 79 S HN 0.693 nan 8.310 nan 0.000 0.511 80 C N 2.745 122.108 119.300 0.105 0.000 2.571 80 C HA 0.558 5.030 4.460 0.021 0.000 0.343 80 C C -0.389 174.604 174.990 0.004 0.000 1.082 80 C CA -0.791 58.271 59.018 0.073 0.000 1.339 80 C CB -0.972 26.789 27.740 0.035 0.000 1.893 80 C HN 0.971 nan 8.230 nan 0.000 0.445 81 H N 0.796 119.881 119.070 0.026 0.000 2.500 81 H HA 0.470 5.038 4.556 0.021 0.000 0.351 81 H C 0.521 175.852 175.328 0.006 0.000 1.281 81 H CA -0.020 56.038 56.048 0.017 0.000 1.368 81 H CB 0.767 30.537 29.762 0.013 0.000 1.616 81 H HN 0.360 nan 8.280 nan 0.000 0.591 82 K N 0.278 120.750 120.400 0.120 0.000 2.230 82 K HA 0.438 4.770 4.320 0.021 0.000 0.253 82 K C 0.037 176.685 176.600 0.079 0.000 1.008 82 K CA -0.114 56.218 56.287 0.075 0.000 0.910 82 K CB 0.709 33.244 32.500 0.059 0.000 0.994 82 K HN 0.679 nan 8.250 nan 0.000 0.495 83 A N 0.876 123.721 122.820 0.043 0.000 3.184 83 A HA 0.349 4.681 4.320 0.021 0.000 0.206 83 A C 0.645 178.239 177.584 0.016 0.000 1.262 83 A CA -0.154 51.898 52.037 0.024 0.000 0.891 83 A CB 0.516 19.525 19.000 0.016 0.000 1.526 83 A HN 0.505 nan 8.150 nan 0.000 0.508 84 K N -0.275 120.129 120.400 0.006 0.000 2.374 84 K HA 0.040 4.373 4.320 0.021 0.000 0.196 84 K C 0.222 176.826 176.600 0.007 0.000 1.023 84 K CA 1.163 57.453 56.287 0.004 0.000 1.103 84 K CB -0.182 32.317 32.500 -0.002 0.000 0.848 84 K HN 0.787 nan 8.250 nan 0.000 0.528 85 N N -3.022 115.683 118.700 0.009 0.000 2.529 85 N HA -0.067 4.686 4.740 0.021 0.000 0.328 85 N C 0.454 175.971 175.510 0.012 0.000 0.606 85 N CA 0.093 53.148 53.050 0.010 0.000 1.182 85 N CB -0.091 38.401 38.487 0.008 0.000 1.946 85 N HN -0.078 nan 8.380 nan 0.000 1.584 86 G N 1.283 110.090 108.800 0.012 0.000 2.364 86 G HA2 0.517 4.490 3.960 0.021 0.000 0.267 86 G HA3 0.517 4.490 3.960 0.021 0.000 0.267 86 G C 1.585 176.495 174.900 0.016 0.000 1.233 86 G CA 0.008 45.117 45.100 0.014 0.000 0.885 86 G HN 0.696 nan 8.290 nan 0.000 0.490 87 L N 2.854 124.087 121.223 0.016 0.000 1.981 87 L HA 0.011 4.363 4.340 0.021 0.000 0.237 87 L C 2.238 179.122 176.870 0.023 0.000 1.095 87 L CA 2.540 57.390 54.840 0.017 0.000 0.820 87 L CB -1.560 40.507 42.059 0.013 0.000 0.914 87 L HN 1.194 nan 8.230 nan 0.000 0.442 88 S N -0.320 115.393 115.700 0.021 0.000 2.438 88 S HA 0.495 4.977 4.470 0.021 0.000 0.293 88 S C -0.356 174.260 174.600 0.028 0.000 1.141 88 S CA -0.401 57.815 58.200 0.026 0.000 1.080 88 S CB 0.896 64.106 63.200 0.017 0.000 0.978 88 S HN 0.772 nan 8.310 nan 0.000 0.479 89 K N 3.316 123.742 120.400 0.043 0.000 2.118 89 K HA 0.546 4.878 4.320 0.021 0.000 0.254 89 K C -0.886 175.735 176.600 0.035 0.000 0.961 89 K CA -0.833 55.471 56.287 0.027 0.000 0.876 89 K CB 1.392 33.903 32.500 0.018 0.000 1.077 89 K HN 0.837 nan 8.250 nan 0.000 0.440 90 M N 4.116 123.717 119.600 0.003 0.000 2.383 90 M HA 0.343 4.836 4.480 0.021 0.000 0.325 90 M C -1.532 174.738 176.300 -0.050 0.000 1.092 90 M CA -0.752 54.547 55.300 -0.002 0.000 0.961 90 M CB 1.644 34.234 32.600 -0.017 0.000 1.672 90 M HN 0.377 nan 8.290 nan 0.000 0.438 91 V N 4.167 124.050 119.914 -0.051 0.000 2.733 91 V HA 0.541 4.674 4.120 0.021 0.000 0.306 91 V C -1.498 174.482 176.094 -0.190 0.000 1.084 91 V CA -0.969 61.226 62.300 -0.175 0.000 0.905 91 V CB 1.738 33.403 31.823 -0.263 0.000 1.010 91 V HN 0.878 nan 8.190 nan 0.000 0.424 92 L N 4.708 125.776 121.223 -0.260 0.000 2.265 92 L HA 0.626 4.978 4.340 0.021 0.000 0.288 92 L C -0.728 175.902 176.870 -0.399 0.000 1.058 92 L CA 0.149 54.848 54.840 -0.236 0.000 0.809 92 L CB 0.585 42.528 42.059 -0.193 0.000 1.179 92 L HN 0.938 nan 8.230 nan 0.000 0.429 93 H N 4.261 122.992 119.070 -0.565 0.000 2.705 93 H HA 0.437 5.004 4.556 0.018 0.000 0.291 93 H C 0.411 175.515 175.328 -0.374 0.000 1.085 93 H CA -0.149 55.546 56.048 -0.588 0.000 1.357 93 H CB 1.045 30.153 29.762 -1.091 0.000 1.419 93 H HN 0.739 nan 8.280 nan 0.000 0.462 94 A N 3.278 126.009 122.820 -0.149 0.000 2.451 94 A HA 0.140 4.472 4.320 0.021 0.000 0.266 94 A C 0.598 178.188 177.584 0.009 0.000 1.119 94 A CA -0.440 51.565 52.037 -0.054 0.000 0.786 94 A CB 0.116 19.101 19.000 -0.025 0.000 1.061 94 A HN 0.935 nan 8.150 nan 0.000 0.503 95 E N 0.603 120.827 120.200 0.040 0.000 2.498 95 E HA 0.123 4.485 4.350 0.021 0.000 0.203 95 E C 0.142 176.773 176.600 0.052 0.000 1.013 95 E CA 0.136 56.576 56.400 0.066 0.000 0.927 95 E CB 0.508 30.269 29.700 0.102 0.000 1.012 95 E HN 0.759 nan 8.360 nan 0.000 0.482 96 Q N 0.987 120.813 119.800 0.043 0.000 2.364 96 Q HA 0.326 4.679 4.340 0.021 0.000 0.257 96 Q C -1.722 174.302 176.000 0.040 0.000 0.956 96 Q CA -0.303 55.523 55.803 0.039 0.000 0.924 96 Q CB 1.086 29.846 28.738 0.036 0.000 1.413 96 Q HN 0.049 nan 8.270 nan 0.000 0.418 97 I N 1.716 122.309 120.570 0.038 0.000 2.982 97 I HA 0.611 4.794 4.170 0.021 0.000 0.312 97 I C -0.525 175.608 176.117 0.028 0.000 1.041 97 I CA -0.832 60.493 61.300 0.042 0.000 1.053 97 I CB 2.103 40.129 38.000 0.043 0.000 1.248 97 I HN 0.680 nan 8.210 nan 0.000 0.471 98 E N 3.654 123.869 120.200 0.025 0.000 2.367 98 E HA 0.339 4.701 4.350 0.021 0.000 0.292 98 E C -1.896 174.710 176.600 0.009 0.000 0.900 98 E CA -0.533 55.876 56.400 0.016 0.000 0.807 98 E CB 1.341 31.052 29.700 0.018 0.000 1.337 98 E HN 0.535 nan 8.360 nan 0.000 0.394 99 L N 6.735 127.958 121.223 -0.001 0.000 2.283 99 L HA 0.266 4.618 4.340 0.021 0.000 0.287 99 L C 1.483 178.351 176.870 -0.003 0.000 1.073 99 L CA -0.348 54.486 54.840 -0.010 0.000 0.822 99 L CB 0.280 42.329 42.059 -0.018 0.000 1.186 99 L HN 0.738 nan 8.230 nan 0.000 0.436 100 I N -0.417 120.153 120.570 0.000 0.000 3.334 100 I HA -0.066 4.116 4.170 0.021 0.000 0.282 100 I C 1.772 177.889 176.117 0.001 0.000 1.313 100 I CA 1.639 62.942 61.300 0.004 0.000 1.396 100 I CB -0.680 37.326 38.000 0.010 0.000 1.054 100 I HN 0.657 nan 8.210 nan 0.000 0.495 101 D N 0.963 121.360 120.400 -0.004 0.000 2.117 101 D HA -0.132 4.520 4.640 0.021 0.000 0.198 101 D C 2.146 178.445 176.300 -0.001 0.000 0.982 101 D CA 1.494 55.492 54.000 -0.004 0.000 0.828 101 D CB -0.737 40.057 40.800 -0.010 0.000 0.967 101 D HN 0.541 nan 8.370 nan 0.000 0.464 102 S N -0.465 115.233 115.700 -0.002 0.000 2.481 102 S HA 0.015 4.497 4.470 0.021 0.000 0.231 102 S C 2.316 176.916 174.600 -0.000 0.000 0.996 102 S CA 0.764 58.964 58.200 -0.001 0.000 0.942 102 S CB 0.397 63.597 63.200 -0.001 0.000 0.768 102 S HN 0.504 nan 8.310 nan 0.000 0.520 103 V N 2.449 122.363 119.914 0.001 0.000 2.283 103 V HA -0.150 3.982 4.120 0.021 0.000 0.243 103 V C 2.055 178.150 176.094 0.001 0.000 1.039 103 V CA 1.718 64.019 62.300 0.000 0.000 1.016 103 V CB -0.648 31.177 31.823 0.003 0.000 0.650 103 V HN 0.358 nan 8.190 nan 0.000 0.449 104 D N 0.910 121.312 120.400 0.004 0.000 2.104 104 D HA -0.168 4.484 4.640 0.021 0.000 0.194 104 D C 2.349 178.656 176.300 0.012 0.000 0.994 104 D CA 2.149 56.154 54.000 0.009 0.000 0.830 104 D CB -0.477 40.330 40.800 0.011 0.000 0.959 104 D HN 0.501 nan 8.370 nan 0.000 0.452 105 K N 0.718 121.123 120.400 0.009 0.000 2.218 105 K HA -0.121 4.211 4.320 0.021 0.000 0.205 105 K C 2.028 178.631 176.600 0.004 0.000 1.046 105 K CA 1.398 57.691 56.287 0.010 0.000 0.933 105 K CB -0.968 31.535 32.500 0.005 0.000 0.728 105 K HN 0.205 nan 8.250 nan 0.000 0.454 106 L N -0.797 120.423 121.223 -0.004 0.000 2.307 106 L HA 0.414 4.767 4.340 0.021 0.000 0.211 106 L C 2.639 179.490 176.870 -0.031 0.000 1.099 106 L CA 1.581 56.410 54.840 -0.018 0.000 0.816 106 L CB -0.225 41.823 42.059 -0.018 0.000 0.952 106 L HN 0.296 nan 8.230 nan 0.000 0.455 107 A N -0.288 122.520 122.820 -0.019 0.000 1.929 107 A HA 0.077 4.410 4.320 0.021 0.000 0.216 107 A C 2.404 179.970 177.584 -0.030 0.000 1.176 107 A CA 1.341 53.361 52.037 -0.029 0.000 0.628 107 A CB -0.893 18.098 19.000 -0.015 0.000 0.816 107 A HN 0.506 nan 8.150 nan 0.000 0.444 108 A N 0.121 122.949 122.820 0.014 0.000 1.855 108 A HA 0.194 4.526 4.320 0.021 0.000 0.215 108 A C 2.459 180.102 177.584 0.098 0.000 1.191 108 A CA 1.893 53.985 52.037 0.093 0.000 0.613 108 A CB -1.096 17.978 19.000 0.124 0.000 0.829 108 A HN 1.101 nan 8.150 nan 0.000 0.442 109 A N -0.859 121.980 122.820 0.033 0.000 2.131 109 A HA 0.206 4.539 4.320 0.021 0.000 0.220 109 A C 2.213 179.706 177.584 -0.151 0.000 1.158 109 A CA 2.149 54.183 52.037 -0.004 0.000 0.665 109 A CB -0.970 18.014 19.000 -0.027 0.000 0.795 109 A HN 1.212 nan 8.150 nan 0.000 0.460 110 L N -1.715 119.399 121.223 -0.181 0.000 2.145 110 L HA 0.126 4.479 4.340 0.021 0.000 0.201 110 L C 2.290 179.053 176.870 -0.178 0.000 1.075 110 L CA 1.745 56.405 54.840 -0.301 0.000 0.773 110 L CB -1.381 40.565 42.059 -0.188 0.000 0.936 110 L HN 0.420 nan 8.230 nan 0.000 0.451 111 E N -0.424 119.667 120.200 -0.180 0.000 2.265 111 E HA -0.175 4.188 4.350 0.021 0.000 0.196 111 E C 0.931 177.286 176.600 -0.409 0.000 0.996 111 E CA 1.563 57.770 56.400 -0.322 0.000 0.832 111 E CB -0.116 29.293 29.700 -0.486 0.000 0.756 111 E HN 0.971 nan 8.360 nan 0.000 0.491 112 H N -1.286 117.823 119.070 0.064 0.000 2.510 112 H HA 0.118 4.686 4.556 0.019 0.000 0.266 112 H C -0.075 175.369 175.328 0.194 0.000 1.146 112 H CA -0.133 55.981 56.048 0.111 0.000 0.993 112 H CB -0.196 29.609 29.762 0.072 0.000 1.727 112 H HN 0.258 nan 8.280 nan 0.000 0.590 113 H N -1.618 117.524 119.070 0.121 0.000 2.498 113 H HA 0.150 4.719 4.556 0.022 0.000 0.239 113 H C 1.120 176.524 175.328 0.128 0.000 1.586 113 H CA -0.448 55.667 56.048 0.112 0.000 1.164 113 H CB -0.113 29.691 29.762 0.070 0.000 1.597 113 H HN 0.361 nan 8.280 nan 0.000 0.516 114 H N 1.410 120.514 119.070 0.056 0.000 1.497 114 H HA -0.418 4.150 4.556 0.020 0.000 0.099 114 H C 0.381 175.644 175.328 -0.110 0.000 1.162 114 H CA 3.081 59.119 56.048 -0.017 0.000 1.883 114 H CB -0.431 29.338 29.762 0.012 0.000 2.239 114 H HN 0.891 nan 8.280 nan 0.000 0.955 115 H N 0.000 119.131 119.070 0.102 0.000 2.539 115 H HA 0.000 4.568 4.556 0.021 0.000 0.296 115 H CA 0.000 nan 56.048 nan 0.000 1.023 115 H CB 0.000 nan 29.762 nan 0.000 1.292 115 H HN 0.000 nan 8.280 nan 0.000 0.496