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 2j9c_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV QGGIVERYRG DATA SEQUENCE REYIVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALLEH 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -1 G C 0.000 174.903 174.900 0.005 0.000 0.946 -1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 0 S N -0.500 115.203 115.700 0.004 0.000 2.707 0 S HA 0.809 5.279 4.470 0.001 0.000 0.276 0 S C -0.030 174.571 174.600 0.003 0.000 1.179 0 S CA -0.393 57.809 58.200 0.003 0.000 0.992 0 S CB 1.387 64.589 63.200 0.002 0.000 1.030 0 S HN 0.589 nan 8.310 nan 0.000 0.554 1 M N 1.114 120.715 119.600 0.003 0.000 2.598 1 M HA 0.598 5.079 4.480 0.001 0.000 0.317 1 M C -0.726 175.574 176.300 -0.000 0.000 1.179 1 M CA -0.718 54.584 55.300 0.002 0.000 0.936 1 M CB 2.102 34.705 32.600 0.005 0.000 1.713 1 M HN 0.517 nan 8.290 nan 0.000 0.460 2 K N 1.586 121.983 120.400 -0.004 0.000 2.469 2 K HA 0.455 4.775 4.320 0.001 0.000 0.254 2 K C -1.448 175.149 176.600 -0.006 0.000 0.939 2 K CA -0.789 55.495 56.287 -0.005 0.000 0.812 2 K CB 2.608 35.102 32.500 -0.011 0.000 1.301 2 K HN 0.550 nan 8.250 nan 0.000 0.433 3 K N 1.709 122.110 120.400 0.001 0.000 2.234 3 K HA 0.287 4.607 4.320 0.001 0.000 0.277 3 K C -0.791 175.812 176.600 0.006 0.000 1.038 3 K CA -0.488 55.802 56.287 0.005 0.000 0.888 3 K CB 0.870 33.379 32.500 0.015 0.000 1.091 3 K HN 0.253 nan 8.250 nan 0.000 0.467 4 V N 4.940 124.847 119.914 -0.012 0.000 2.348 4 V HA 0.148 4.269 4.120 0.001 0.000 0.270 4 V C -0.151 175.940 176.094 -0.004 0.000 1.037 4 V CA -0.449 61.839 62.300 -0.021 0.000 0.872 4 V CB 0.941 32.723 31.823 -0.068 0.000 1.002 4 V HN 0.803 nan 8.190 nan 0.000 0.464 5 E N 4.376 124.593 120.200 0.029 0.000 2.102 5 E HA 0.651 5.001 4.350 0.001 0.000 0.263 5 E C -0.492 176.100 176.600 -0.014 0.000 0.894 5 E CA -0.536 55.897 56.400 0.055 0.000 0.746 5 E CB 1.228 31.024 29.700 0.162 0.000 1.129 5 E HN 0.782 nan 8.360 nan 0.000 0.416 6 A N 5.864 128.655 122.820 -0.050 0.000 2.318 6 A HA 0.524 4.844 4.320 0.001 0.000 0.324 6 A C -0.749 176.786 177.584 -0.081 0.000 1.170 6 A CA -0.756 51.214 52.037 -0.112 0.000 0.810 6 A CB 0.667 19.612 19.000 -0.091 0.000 1.198 6 A HN 0.582 nan 8.150 nan 0.000 0.484 7 I N 4.444 124.944 120.570 -0.118 0.000 2.330 7 I HA 0.456 4.627 4.170 0.001 0.000 0.289 7 I C 0.102 176.171 176.117 -0.079 0.000 1.001 7 I CA -0.164 61.095 61.300 -0.068 0.000 1.193 7 I CB 0.418 38.393 38.000 -0.042 0.000 1.345 7 I HN 0.736 nan 8.210 nan 0.000 0.461 8 I N 3.245 123.782 120.570 -0.055 0.000 3.322 8 I HA 0.639 4.809 4.170 0.001 0.000 0.313 8 I C -0.187 175.907 176.117 -0.038 0.000 1.129 8 I CA -1.397 59.874 61.300 -0.048 0.000 0.963 8 I CB 1.848 39.825 38.000 -0.040 0.000 1.273 8 I HN 0.327 nan 8.210 nan 0.000 0.473 9 R N 1.544 122.030 120.500 -0.024 0.000 2.543 9 R HA 0.247 4.588 4.340 0.001 0.000 0.277 9 R C -1.880 174.424 176.300 0.006 0.000 1.074 9 R CA -1.111 54.985 56.100 -0.006 0.000 1.076 9 R CB 0.256 30.567 30.300 0.019 0.000 0.993 9 R HN 0.446 nan 8.270 nan 0.000 0.459 10 P HA -0.226 nan 4.420 nan 0.000 0.216 10 P C 0.772 178.091 177.300 0.032 0.000 1.150 10 P CA 1.189 64.305 63.100 0.026 0.000 0.837 10 P CB 0.144 31.873 31.700 0.049 0.000 0.786 11 E N -0.169 120.057 120.200 0.043 0.000 2.409 11 E HA -0.158 4.193 4.350 0.001 0.000 0.198 11 E C 1.108 177.717 176.600 0.016 0.000 1.024 11 E CA 1.057 57.474 56.400 0.029 0.000 0.861 11 E CB -0.546 29.171 29.700 0.028 0.000 0.788 11 E HN 0.200 nan 8.360 nan 0.000 0.521 12 K N 0.486 120.894 120.400 0.012 0.000 2.367 12 K HA 0.107 4.428 4.320 0.001 0.000 0.194 12 K C 1.867 178.469 176.600 0.004 0.000 1.027 12 K CA -0.103 56.187 56.287 0.005 0.000 1.075 12 K CB -0.031 32.469 32.500 -0.001 0.000 0.845 12 K HN 0.136 nan 8.250 nan 0.000 0.529 13 L N 1.989 123.216 121.223 0.006 0.000 2.012 13 L HA -0.195 4.145 4.340 0.001 0.000 0.210 13 L C 2.210 179.084 176.870 0.007 0.000 1.073 13 L CA 2.055 56.898 54.840 0.005 0.000 0.748 13 L CB -0.399 41.664 42.059 0.007 0.000 0.891 13 L HN 0.076 nan 8.230 nan 0.000 0.431 14 E N -0.181 120.024 120.200 0.008 0.000 2.051 14 E HA -0.250 4.100 4.350 0.001 0.000 0.192 14 E C 2.239 178.844 176.600 0.008 0.000 0.991 14 E CA 2.042 58.447 56.400 0.009 0.000 0.799 14 E CB -0.483 29.222 29.700 0.008 0.000 0.748 14 E HN 0.620 nan 8.360 nan 0.000 0.449 15 I N -0.628 119.947 120.570 0.007 0.000 2.252 15 I HA -0.196 3.975 4.170 0.001 0.000 0.245 15 I C 1.809 177.931 176.117 0.010 0.000 1.102 15 I CA 0.737 62.041 61.300 0.007 0.000 1.385 15 I CB 0.074 38.077 38.000 0.005 0.000 1.064 15 I HN 0.043 nan 8.210 nan 0.000 0.414 16 V N 2.455 122.374 119.914 0.008 0.000 2.358 16 V HA -0.292 3.829 4.120 0.001 0.000 0.246 16 V C 2.505 178.611 176.094 0.019 0.000 1.047 16 V CA 2.340 64.646 62.300 0.010 0.000 1.035 16 V CB -0.917 30.907 31.823 0.001 0.000 0.658 16 V HN 0.544 nan 8.190 nan 0.000 0.452 17 K N 0.870 121.281 120.400 0.018 0.000 2.097 17 K HA -0.234 4.087 4.320 0.001 0.000 0.205 17 K C 2.110 178.727 176.600 0.027 0.000 1.050 17 K CA 1.873 58.175 56.287 0.024 0.000 0.938 17 K CB -0.255 32.257 32.500 0.019 0.000 0.718 17 K HN 0.290 nan 8.250 nan 0.000 0.442 18 K N 1.214 121.626 120.400 0.020 0.000 2.057 18 K HA 0.004 4.325 4.320 0.001 0.000 0.206 18 K C 2.086 178.698 176.600 0.020 0.000 1.050 18 K CA 1.345 57.642 56.287 0.016 0.000 0.935 18 K CB -0.386 32.120 32.500 0.010 0.000 0.715 18 K HN 0.285 nan 8.250 nan 0.000 0.439 19 A N 0.601 123.436 122.820 0.026 0.000 1.933 19 A HA -0.077 4.243 4.320 0.001 0.000 0.218 19 A C 2.148 179.769 177.584 0.062 0.000 1.175 19 A CA 1.405 53.462 52.037 0.033 0.000 0.628 19 A CB -0.637 18.382 19.000 0.032 0.000 0.814 19 A HN 0.310 nan 8.150 nan 0.000 0.444 20 L N 0.315 121.590 121.223 0.086 0.000 1.994 20 L HA -0.196 4.144 4.340 0.001 0.000 0.208 20 L C 3.090 180.027 176.870 0.113 0.000 1.071 20 L CA 1.760 56.704 54.840 0.173 0.000 0.745 20 L CB -0.513 41.636 42.059 0.150 0.000 0.892 20 L HN 0.595 nan 8.230 nan 0.000 0.431 21 S N -1.240 114.491 115.700 0.052 0.000 2.383 21 S HA -0.174 4.297 4.470 0.001 0.000 0.227 21 S C 1.568 176.145 174.600 -0.039 0.000 1.026 21 S CA 1.121 59.326 58.200 0.008 0.000 0.981 21 S CB -0.479 62.727 63.200 0.010 0.000 0.818 21 S HN 0.340 nan 8.310 nan 0.000 0.472 22 D N 2.620 123.005 120.400 -0.025 0.000 2.182 22 D HA 0.031 4.672 4.640 0.001 0.000 0.201 22 D C 1.842 178.090 176.300 -0.087 0.000 0.986 22 D CA 1.393 55.367 54.000 -0.043 0.000 0.847 22 D CB -0.449 40.339 40.800 -0.020 0.000 0.942 22 D HN 0.625 nan 8.370 nan 0.000 0.467 23 A N -0.829 121.920 122.820 -0.117 0.000 2.251 23 A HA 0.464 4.784 4.320 0.001 0.000 0.209 23 A C 1.742 178.993 177.584 -0.555 0.000 1.187 23 A CA 0.997 52.891 52.037 -0.237 0.000 0.823 23 A CB 0.065 19.001 19.000 -0.106 0.000 0.846 23 A HN 0.244 nan 8.150 nan 0.000 0.486 24 G N -2.095 106.449 108.800 -0.426 0.000 2.179 24 G HA2 -0.246 3.714 3.960 0.001 0.000 0.220 24 G HA3 -0.246 3.714 3.960 0.001 0.000 0.220 24 G C -0.110 174.554 174.900 -0.394 0.000 0.990 24 G CA 0.137 44.985 45.100 -0.420 0.000 0.646 24 G HN 0.445 nan 8.290 nan 0.000 0.517 25 Y N 1.314 121.608 120.300 -0.011 0.000 2.821 25 Y HA 0.528 5.079 4.550 0.002 0.000 0.331 25 Y C 1.530 177.425 175.900 -0.009 0.000 1.251 25 Y CA -0.463 57.631 58.100 -0.011 0.000 1.494 25 Y CB 0.611 39.065 38.460 -0.010 0.000 1.493 25 Y HN 0.011 nan 8.280 nan 0.000 0.496 26 V N 0.350 120.310 119.914 0.077 0.000 2.599 26 V HA 0.079 4.200 4.120 0.001 0.000 0.245 26 V C 1.603 177.726 176.094 0.047 0.000 1.046 26 V CA 0.829 63.154 62.300 0.041 0.000 1.065 26 V CB -0.433 31.393 31.823 0.005 0.000 0.703 26 V HN 0.760 nan 8.190 nan 0.000 0.464 27 G N 2.077 110.909 108.800 0.052 0.000 2.364 27 G HA2 0.534 4.494 3.960 0.001 0.000 0.267 27 G HA3 0.534 4.494 3.960 0.001 0.000 0.267 27 G C -0.480 174.446 174.900 0.043 0.000 1.233 27 G CA -0.047 45.078 45.100 0.042 0.000 0.885 27 G HN 0.429 nan 8.290 nan 0.000 0.490 28 M N 0.453 120.072 119.600 0.033 0.000 2.562 28 M HA 0.579 5.059 4.480 0.001 0.000 0.281 28 M C -1.372 174.940 176.300 0.021 0.000 1.195 28 M CA -0.821 54.495 55.300 0.026 0.000 0.888 28 M CB 2.024 34.641 32.600 0.029 0.000 1.731 28 M HN 0.211 nan 8.290 nan 0.000 0.493 29 T N 1.815 116.379 114.554 0.017 0.000 2.848 29 T HA 0.711 5.061 4.350 0.001 0.000 0.285 29 T C -1.009 173.699 174.700 0.013 0.000 0.995 29 T CA -0.566 61.543 62.100 0.015 0.000 0.970 29 T CB 2.030 70.906 68.868 0.015 0.000 0.976 29 T HN 0.535 nan 8.240 nan 0.000 0.441 30 V N 2.613 122.534 119.914 0.011 0.000 2.604 30 V HA 0.762 4.882 4.120 0.001 0.000 0.305 30 V C -0.241 175.858 176.094 0.008 0.000 1.043 30 V CA -0.643 61.662 62.300 0.009 0.000 0.888 30 V CB 2.138 33.966 31.823 0.009 0.000 0.995 30 V HN 0.960 nan 8.190 nan 0.000 0.429 31 S N 2.220 117.924 115.700 0.006 0.000 2.569 31 S HA 0.551 5.021 4.470 0.001 0.000 0.280 31 S C -1.131 173.470 174.600 0.000 0.000 1.111 31 S CA -0.850 57.352 58.200 0.005 0.000 0.887 31 S CB 2.029 65.233 63.200 0.007 0.000 1.095 31 S HN 0.716 nan 8.310 nan 0.000 0.476 32 E N 1.941 122.140 120.200 -0.001 0.000 2.227 32 E HA 0.540 4.890 4.350 0.001 0.000 0.282 32 E C -0.100 176.493 176.600 -0.012 0.000 1.015 32 E CA -0.440 55.955 56.400 -0.008 0.000 0.823 32 E CB 1.487 31.185 29.700 -0.004 0.000 1.081 32 E HN 0.503 nan 8.360 nan 0.000 0.396 33 V N -0.661 119.239 119.914 -0.024 0.000 3.165 33 V HA 0.665 4.786 4.120 0.001 0.000 0.309 33 V C -0.722 175.342 176.094 -0.050 0.000 1.267 33 V CA -1.068 61.216 62.300 -0.025 0.000 1.067 33 V CB 2.384 34.200 31.823 -0.012 0.000 1.082 33 V HN 0.477 nan 8.190 nan 0.000 0.451 34 K N -0.227 120.145 120.400 -0.046 0.000 2.435 34 K HA 0.871 5.191 4.320 0.001 0.000 0.251 34 K C -0.441 176.128 176.600 -0.052 0.000 0.954 34 K CA -0.226 56.018 56.287 -0.072 0.000 0.820 34 K CB 2.412 34.880 32.500 -0.053 0.000 1.292 34 K HN 1.388 nan 8.250 nan 0.000 0.436 35 G N 0.845 109.603 108.800 -0.069 0.000 2.608 35 G HA2 0.588 4.549 3.960 0.001 0.000 0.291 35 G HA3 0.588 4.549 3.960 0.001 0.000 0.291 35 G C -1.786 173.092 174.900 -0.037 0.000 1.425 35 G CA -0.897 44.182 45.100 -0.035 0.000 0.787 35 G HN 0.631 nan 8.290 nan 0.000 0.484 36 R N -0.886 119.611 120.500 -0.006 0.000 2.740 36 R HA 0.795 5.136 4.340 0.001 0.000 0.273 36 R C 0.093 176.403 176.300 0.017 0.000 0.998 36 R CA -0.489 55.611 56.100 0.001 0.000 0.900 36 R CB 1.428 31.740 30.300 0.020 0.000 1.223 36 R HN 0.983 nan 8.270 nan 0.000 0.466 37 G N 0.656 109.466 108.800 0.016 0.000 2.641 37 G HA2 0.451 4.411 3.960 0.001 0.000 0.239 37 G HA3 0.451 4.411 3.960 0.001 0.000 0.239 37 G C 0.020 174.936 174.900 0.028 0.000 1.402 37 G CA -0.402 44.714 45.100 0.026 0.000 1.046 37 G HN 0.635 nan 8.290 nan 0.000 0.565 38 V N -0.806 119.124 119.914 0.027 0.000 2.963 38 V HA 0.380 4.500 4.120 0.001 0.000 0.306 38 V C 0.480 176.587 176.094 0.022 0.000 1.077 38 V CA -0.440 61.875 62.300 0.024 0.000 1.124 38 V CB 0.664 32.501 31.823 0.023 0.000 0.987 38 V HN 0.953 nan 8.190 nan 0.000 0.487 39 Q N 2.793 122.606 119.800 0.021 0.000 2.471 39 Q HA 0.613 4.953 4.340 0.001 0.000 0.223 39 Q C 0.355 176.366 176.000 0.018 0.000 1.045 39 Q CA -0.061 55.754 55.803 0.020 0.000 0.956 39 Q CB 0.651 29.400 28.738 0.018 0.000 1.249 39 Q HN 2.240 nan 8.270 nan 0.000 0.549 40 G N -1.024 107.787 108.800 0.019 0.000 2.707 40 G HA2 0.305 4.265 3.960 0.001 0.000 0.686 40 G HA3 0.305 4.265 3.960 0.001 0.000 0.686 40 G C 0.323 175.233 174.900 0.017 0.000 1.315 40 G CA -0.298 44.812 45.100 0.016 0.000 0.832 40 G HN 1.788 nan 8.290 nan 0.000 0.573 41 G N -0.795 108.014 108.800 0.015 0.000 2.569 41 G HA2 0.053 4.013 3.960 0.001 0.000 0.259 41 G HA3 0.053 4.013 3.960 0.001 0.000 0.259 41 G C 0.490 175.401 174.900 0.018 0.000 1.263 41 G CA 0.241 45.349 45.100 0.015 0.000 0.928 41 G HN 1.836 nan 8.290 nan 0.000 0.572 42 I N 0.702 121.283 120.570 0.018 0.000 2.668 42 I HA 0.177 4.347 4.170 0.001 0.000 0.285 42 I C 1.208 177.343 176.117 0.030 0.000 1.168 42 I CA -0.178 61.135 61.300 0.022 0.000 1.424 42 I CB 0.685 38.697 38.000 0.020 0.000 1.377 42 I HN 0.386 nan 8.210 nan 0.000 0.560 43 V N 6.706 126.642 119.914 0.036 0.000 2.585 43 V HA -0.026 4.095 4.120 0.001 0.000 0.296 43 V C 0.670 176.802 176.094 0.064 0.000 1.035 43 V CA -0.216 62.114 62.300 0.050 0.000 1.084 43 V CB 0.825 32.680 31.823 0.052 0.000 0.953 43 V HN 0.729 nan 8.190 nan 0.000 0.483 44 E N 4.914 125.159 120.200 0.075 0.000 2.384 44 E HA 0.204 4.554 4.350 0.001 0.000 0.266 44 E C -0.180 176.504 176.600 0.139 0.000 1.012 44 E CA -0.235 56.215 56.400 0.082 0.000 0.901 44 E CB 0.536 30.271 29.700 0.058 0.000 0.967 44 E HN 0.552 nan 8.360 nan 0.000 0.435 45 R N 3.012 123.590 120.500 0.130 0.000 2.670 45 R HA 0.418 4.758 4.340 0.001 0.000 0.289 45 R C -1.450 174.970 176.300 0.201 0.000 0.965 45 R CA -0.856 55.354 56.100 0.184 0.000 0.899 45 R CB 1.581 31.950 30.300 0.115 0.000 1.173 45 R HN 0.510 nan 8.270 nan 0.000 0.456 46 Y N 0.917 121.276 120.300 0.098 0.000 2.401 46 Y HA 0.216 4.766 4.550 0.000 0.000 0.330 46 Y C -0.582 175.393 175.900 0.125 0.000 1.071 46 Y CA -0.942 57.152 58.100 -0.009 0.000 1.049 46 Y CB 1.445 39.706 38.460 -0.332 0.000 1.239 46 Y HN 0.627 nan 8.280 nan 0.000 0.437 47 R N 4.158 124.394 120.500 -0.440 0.000 3.184 47 R HA -0.175 4.166 4.340 0.001 0.000 0.242 47 R C 0.928 177.208 176.300 -0.032 0.000 0.907 47 R CA 1.519 57.459 56.100 -0.267 0.000 0.618 47 R CB -1.507 28.612 30.300 -0.302 0.000 1.016 47 R HN 1.502 nan 8.270 nan 0.000 0.469 48 G N -0.954 107.844 108.800 -0.002 0.000 2.159 48 G HA2 -0.401 3.559 3.960 0.001 0.000 0.256 48 G HA3 -0.401 3.559 3.960 0.001 0.000 0.256 48 G C -0.066 174.869 174.900 0.058 0.000 0.977 48 G CA 0.452 45.566 45.100 0.024 0.000 0.652 48 G HN 0.745 nan 8.290 nan 0.000 0.531 49 R N -0.718 119.857 120.500 0.125 0.000 2.774 49 R HA 0.746 5.086 4.340 0.001 0.000 0.272 49 R C -0.620 175.786 176.300 0.177 0.000 1.000 49 R CA -1.134 55.021 56.100 0.093 0.000 0.906 49 R CB 1.424 31.728 30.300 0.007 0.000 1.227 49 R HN 0.177 nan 8.270 nan 0.000 0.468 50 E N 0.833 121.088 120.200 0.091 0.000 2.366 50 E HA 0.127 4.477 4.350 0.001 0.000 0.266 50 E C -1.129 175.515 176.600 0.073 0.000 1.051 50 E CA -0.136 56.342 56.400 0.130 0.000 0.884 50 E CB 0.679 30.415 29.700 0.059 0.000 1.006 50 E HN 0.357 nan 8.360 nan 0.000 0.417 51 Y N 1.889 122.214 120.300 0.043 0.000 2.350 51 Y HA 0.305 4.856 4.550 0.001 0.000 0.338 51 Y C 0.481 176.393 175.900 0.020 0.000 0.961 51 Y CA -0.329 57.790 58.100 0.031 0.000 1.100 51 Y CB 0.912 39.390 38.460 0.030 0.000 1.179 51 Y HN 0.458 nan 8.280 nan 0.000 0.454 52 I N 0.420 121.052 120.570 0.103 0.000 3.669 52 I HA -0.029 4.142 4.170 0.001 0.000 0.255 52 I C 1.297 177.449 176.117 0.058 0.000 1.144 52 I CA 0.222 61.565 61.300 0.071 0.000 1.447 52 I CB 0.101 38.123 38.000 0.038 0.000 1.622 52 I HN 0.378 nan 8.210 nan 0.000 0.435 53 V N 0.597 120.529 119.914 0.031 0.000 2.379 53 V HA -0.079 4.042 4.120 0.001 0.000 0.245 53 V C 0.223 176.345 176.094 0.046 0.000 1.044 53 V CA 1.291 63.606 62.300 0.026 0.000 1.036 53 V CB -0.590 31.235 31.823 0.004 0.000 0.664 53 V HN 0.296 nan 8.190 nan 0.000 0.453 54 D N 0.320 120.755 120.400 0.058 0.000 2.341 54 D HA 0.366 5.006 4.640 0.001 0.000 0.245 54 D C -0.086 176.359 176.300 0.241 0.000 1.106 54 D CA -0.049 54.022 54.000 0.117 0.000 0.905 54 D CB 1.105 41.934 40.800 0.047 0.000 1.202 54 D HN 0.110 nan 8.370 nan 0.000 0.426 55 L N 1.451 122.774 121.223 0.167 0.000 2.418 55 L HA 0.354 4.695 4.340 0.001 0.000 0.265 55 L C 0.195 177.068 176.870 0.005 0.000 1.143 55 L CA -0.741 54.145 54.840 0.077 0.000 0.809 55 L CB 0.484 42.556 42.059 0.022 0.000 1.124 55 L HN 0.148 nan 8.230 nan 0.000 0.456 56 I N 2.725 123.169 120.570 -0.211 0.000 2.392 56 I HA 0.324 4.494 4.170 0.001 0.000 0.295 56 I C -2.190 173.634 176.117 -0.488 0.000 0.985 56 I CA -2.010 58.941 61.300 -0.582 0.000 1.221 56 I CB 1.245 38.879 38.000 -0.611 0.000 1.366 56 I HN 0.302 nan 8.210 nan 0.000 0.467 57 P HA 0.094 nan 4.420 nan 0.000 0.264 57 P C -0.911 176.182 177.300 -0.344 0.000 1.193 57 P CA 0.073 62.916 63.100 -0.428 0.000 0.763 57 P CB 0.465 31.890 31.700 -0.458 0.000 0.810 58 K N 1.327 121.618 120.400 -0.182 0.000 2.399 58 K HA 0.686 5.006 4.320 0.001 0.000 0.260 58 K C -0.887 175.675 176.600 -0.063 0.000 1.049 58 K CA -0.911 55.307 56.287 -0.114 0.000 0.890 58 K CB 1.962 34.407 32.500 -0.092 0.000 1.430 58 K HN 0.244 nan 8.250 nan 0.000 0.459 59 V N -1.999 117.891 119.914 -0.041 0.000 2.735 59 V HA 0.579 4.700 4.120 0.001 0.000 0.310 59 V C -0.525 175.558 176.094 -0.018 0.000 1.061 59 V CA -0.929 61.358 62.300 -0.022 0.000 0.913 59 V CB 1.907 33.723 31.823 -0.012 0.000 1.005 59 V HN 0.679 nan 8.190 nan 0.000 0.428 60 K N 4.162 124.558 120.400 -0.007 0.000 2.213 60 K HA 0.706 5.026 4.320 0.001 0.000 0.270 60 K C -1.261 175.340 176.600 0.001 0.000 1.002 60 K CA -0.736 55.552 56.287 0.001 0.000 0.868 60 K CB 1.382 33.891 32.500 0.016 0.000 1.093 60 K HN 0.861 nan 8.250 nan 0.000 0.454 61 I N 3.766 124.333 120.570 -0.004 0.000 2.389 61 I HA 0.243 4.413 4.170 0.001 0.000 0.288 61 I C -0.557 175.560 176.117 0.000 0.000 0.999 61 I CA -0.707 60.592 61.300 -0.002 0.000 1.129 61 I CB 1.886 39.882 38.000 -0.007 0.000 1.288 61 I HN 0.551 nan 8.210 nan 0.000 0.444 62 E N 6.968 127.172 120.200 0.007 0.000 2.158 62 E HA 0.608 4.959 4.350 0.001 0.000 0.271 62 E C -1.458 175.146 176.600 0.006 0.000 0.911 62 E CA -0.750 55.656 56.400 0.010 0.000 0.767 62 E CB 2.328 32.039 29.700 0.018 0.000 1.120 62 E HN 0.343 nan 8.360 nan 0.000 0.405 63 L N 2.732 123.953 121.223 -0.004 0.000 2.376 63 L HA 0.359 4.699 4.340 0.001 0.000 0.275 63 L C -0.747 176.117 176.870 -0.010 0.000 0.987 63 L CA -0.856 53.981 54.840 -0.005 0.000 0.828 63 L CB 1.663 43.709 42.059 -0.021 0.000 1.249 63 L HN 0.283 nan 8.230 nan 0.000 0.409 64 V N 4.227 124.143 119.914 0.004 0.000 2.406 64 V HA 0.654 4.775 4.120 0.001 0.000 0.272 64 V C 0.202 176.300 176.094 0.007 0.000 1.043 64 V CA -0.463 61.839 62.300 0.003 0.000 0.915 64 V CB 1.390 33.219 31.823 0.009 0.000 0.988 64 V HN 0.585 nan 8.190 nan 0.000 0.466 65 V N 2.425 122.335 119.914 -0.006 0.000 3.160 65 V HA 0.664 4.784 4.120 0.001 0.000 0.310 65 V C -0.354 175.740 176.094 0.001 0.000 1.181 65 V CA -1.463 60.837 62.300 0.001 0.000 1.047 65 V CB 1.993 33.785 31.823 -0.051 0.000 1.068 65 V HN 0.682 nan 8.190 nan 0.000 0.441 66 K N 0.711 121.120 120.400 0.015 0.000 2.355 66 K HA 0.164 4.485 4.320 0.001 0.000 0.270 66 K C 1.200 177.798 176.600 -0.003 0.000 1.003 66 K CA 0.585 56.879 56.287 0.012 0.000 0.957 66 K CB 1.044 33.559 32.500 0.025 0.000 0.939 66 K HN 0.954 nan 8.250 nan 0.000 0.482 67 E N 1.969 122.167 120.200 -0.003 0.000 2.118 67 E HA -0.268 4.083 4.350 0.001 0.000 0.195 67 E C 1.263 177.857 176.600 -0.010 0.000 0.992 67 E CA 1.685 58.080 56.400 -0.009 0.000 0.804 67 E CB -0.175 29.523 29.700 -0.004 0.000 0.741 67 E HN 0.656 nan 8.360 nan 0.000 0.458 68 E N 0.752 120.953 120.200 0.001 0.000 2.516 68 E HA -0.158 4.192 4.350 0.001 0.000 0.199 68 E C 0.355 176.963 176.600 0.013 0.000 1.069 68 E CA 0.911 57.315 56.400 0.007 0.000 0.876 68 E CB -0.028 29.681 29.700 0.015 0.000 0.843 68 E HN 0.347 nan 8.360 nan 0.000 0.530 69 D N 0.757 121.157 120.400 0.001 0.000 2.366 69 D HA 0.027 4.667 4.640 0.001 0.000 0.205 69 D C 1.990 178.207 176.300 -0.139 0.000 1.022 69 D CA 0.145 54.132 54.000 -0.022 0.000 0.868 69 D CB 0.418 41.215 40.800 -0.004 0.000 0.953 69 D HN 0.042 nan 8.370 nan 0.000 0.514 70 V N 1.769 121.620 119.914 -0.105 0.000 2.287 70 V HA -0.242 3.878 4.120 0.001 0.000 0.248 70 V C 2.014 178.041 176.094 -0.113 0.000 1.053 70 V CA 1.771 63.999 62.300 -0.120 0.000 1.027 70 V CB -0.305 31.476 31.823 -0.071 0.000 0.646 70 V HN 0.166 nan 8.190 nan 0.000 0.447 71 D N -0.351 120.008 120.400 -0.069 0.000 2.123 71 D HA -0.202 4.439 4.640 0.001 0.000 0.196 71 D C 2.076 178.343 176.300 -0.055 0.000 0.992 71 D CA 1.576 55.546 54.000 -0.050 0.000 0.833 71 D CB -0.315 40.469 40.800 -0.026 0.000 0.954 71 D HN 0.535 nan 8.370 nan 0.000 0.455 72 N N 0.694 119.363 118.700 -0.052 0.000 2.142 72 N HA -0.126 4.614 4.740 0.001 0.000 0.186 72 N C 2.044 177.500 175.510 -0.089 0.000 1.023 72 N CA 0.715 53.753 53.050 -0.020 0.000 0.852 72 N CB 0.222 38.756 38.487 0.078 0.000 0.998 72 N HN -0.065 nan 8.380 nan 0.000 0.424 73 V N 1.943 121.687 119.914 -0.284 0.000 2.287 73 V HA -0.245 3.875 4.120 0.001 0.000 0.248 73 V C 2.365 178.364 176.094 -0.159 0.000 1.053 73 V CA 1.434 63.528 62.300 -0.344 0.000 1.027 73 V CB -0.402 31.128 31.823 -0.488 0.000 0.646 73 V HN 0.319 nan 8.190 nan 0.000 0.447 74 I N 0.199 120.692 120.570 -0.128 0.000 2.179 74 I HA -0.273 3.897 4.170 0.001 0.000 0.242 74 I C 2.371 178.452 176.117 -0.061 0.000 1.088 74 I CA 2.164 63.411 61.300 -0.089 0.000 1.357 74 I CB -0.435 37.518 38.000 -0.077 0.000 1.051 74 I HN 0.400 nan 8.210 nan 0.000 0.409 75 D N 1.181 121.553 120.400 -0.045 0.000 2.123 75 D HA -0.192 4.448 4.640 0.001 0.000 0.196 75 D C 2.117 178.409 176.300 -0.013 0.000 0.992 75 D CA 1.509 55.495 54.000 -0.023 0.000 0.833 75 D CB -0.041 40.754 40.800 -0.008 0.000 0.954 75 D HN 0.290 nan 8.370 nan 0.000 0.455 76 I N 0.068 120.636 120.570 -0.003 0.000 2.179 76 I HA -0.231 3.939 4.170 0.001 0.000 0.242 76 I C 2.342 178.458 176.117 -0.002 0.000 1.088 76 I CA 0.747 62.057 61.300 0.016 0.000 1.357 76 I CB -0.233 37.802 38.000 0.058 0.000 1.051 76 I HN 0.122 nan 8.210 nan 0.000 0.409 77 I N 0.061 120.618 120.570 -0.023 0.000 2.127 77 I HA -0.353 3.818 4.170 0.001 0.000 0.241 77 I C 2.682 178.780 176.117 -0.032 0.000 1.075 77 I CA 1.382 62.663 61.300 -0.032 0.000 1.334 77 I CB -0.496 37.471 38.000 -0.054 0.000 1.040 77 I HN 0.364 nan 8.210 nan 0.000 0.405 78 C N 0.332 119.610 119.300 -0.037 0.000 2.429 78 C HA -0.169 4.291 4.460 0.001 0.000 0.277 78 C C 2.810 177.787 174.990 -0.022 0.000 1.262 78 C CA 1.086 60.082 59.018 -0.036 0.000 1.733 78 C CB -1.021 26.696 27.740 -0.038 0.000 2.010 78 C HN 0.543 nan 8.230 nan 0.000 0.483 79 E N 0.965 121.156 120.200 -0.015 0.000 2.077 79 E HA -0.196 4.154 4.350 0.001 0.000 0.193 79 E C 1.790 178.386 176.600 -0.006 0.000 0.989 79 E CA 1.253 57.648 56.400 -0.008 0.000 0.800 79 E CB -0.126 29.572 29.700 -0.002 0.000 0.746 79 E HN 0.623 nan 8.360 nan 0.000 0.452 80 N N -0.474 118.222 118.700 -0.006 0.000 2.395 80 N HA -0.005 4.736 4.740 0.001 0.000 0.175 80 N C 1.367 176.873 175.510 -0.007 0.000 1.029 80 N CA 0.875 53.923 53.050 -0.003 0.000 0.897 80 N CB 0.328 38.816 38.487 0.002 0.000 0.991 80 N HN 0.177 nan 8.380 nan 0.000 0.441 81 A N 1.688 124.500 122.820 -0.014 0.000 2.081 81 A HA -0.006 4.315 4.320 0.001 0.000 0.214 81 A C 1.065 178.640 177.584 -0.016 0.000 1.158 81 A CA -0.076 51.951 52.037 -0.017 0.000 0.724 81 A CB -0.105 18.878 19.000 -0.028 0.000 0.826 81 A HN 0.302 nan 8.150 nan 0.000 0.463 82 R N 0.051 120.541 120.500 -0.017 0.000 2.594 82 R HA 0.354 4.694 4.340 0.001 0.000 0.272 82 R C 0.486 176.781 176.300 -0.009 0.000 1.074 82 R CA 0.815 56.906 56.100 -0.015 0.000 1.105 82 R CB 0.153 30.444 30.300 -0.016 0.000 1.008 82 R HN 0.144 nan 8.270 nan 0.000 0.472 83 T N -2.278 112.272 114.554 -0.007 0.000 2.969 83 T HA 0.257 4.608 4.350 0.001 0.000 0.258 83 T C 1.289 175.988 174.700 -0.002 0.000 0.962 83 T CA 0.259 62.358 62.100 -0.003 0.000 0.903 83 T CB 0.407 69.276 68.868 0.001 0.000 1.177 83 T HN 0.942 nan 8.240 nan 0.000 0.511 84 G N 1.854 110.652 108.800 -0.003 0.000 2.199 84 G HA2 -0.219 3.742 3.960 0.001 0.000 0.254 84 G HA3 -0.219 3.742 3.960 0.001 0.000 0.254 84 G C -0.106 174.795 174.900 0.001 0.000 0.982 84 G CA -0.017 45.082 45.100 -0.002 0.000 0.632 84 G HN 0.654 nan 8.290 nan 0.000 0.529 85 N N 1.471 120.173 118.700 0.003 0.000 2.492 85 N HA 0.532 5.272 4.740 0.001 0.000 0.289 85 N C -2.694 172.820 175.510 0.007 0.000 1.133 85 N CA -1.432 51.623 53.050 0.008 0.000 0.961 85 N CB 1.017 39.512 38.487 0.013 0.000 1.186 85 N HN 0.016 nan 8.380 nan 0.000 0.493 86 P HA 0.109 nan 4.420 nan 0.000 0.265 86 P C 0.686 177.989 177.300 0.006 0.000 1.193 86 P CA 0.603 63.708 63.100 0.009 0.000 0.765 86 P CB 0.339 32.049 31.700 0.017 0.000 0.823 87 G N 2.561 111.358 108.800 -0.006 0.000 2.168 87 G HA2 -0.183 3.777 3.960 0.001 0.000 0.197 87 G HA3 -0.183 3.777 3.960 0.001 0.000 0.197 87 G C 0.799 175.684 174.900 -0.025 0.000 0.997 87 G CA -0.058 45.031 45.100 -0.018 0.000 0.658 87 G HN 0.426 nan 8.290 nan 0.000 0.513 88 D N 0.705 121.092 120.400 -0.022 0.000 2.218 88 D HA 0.356 4.996 4.640 0.001 0.000 0.204 88 D C 1.658 177.931 176.300 -0.045 0.000 0.976 88 D CA 2.508 56.492 54.000 -0.027 0.000 0.853 88 D CB 0.095 40.880 40.800 -0.025 0.000 0.939 88 D HN 1.629 nan 8.370 nan 0.000 0.481 89 G N -0.745 108.021 108.800 -0.058 0.000 2.351 89 G HA2 0.147 4.107 3.960 0.001 0.000 0.353 89 G HA3 0.147 4.107 3.960 0.001 0.000 0.353 89 G C -1.420 173.404 174.900 -0.126 0.000 1.358 89 G CA -0.808 44.240 45.100 -0.087 0.000 0.995 89 G HN 0.117 nan 8.290 nan 0.000 0.611 90 K N -0.766 119.509 120.400 -0.210 0.000 2.527 90 K HA 0.741 5.062 4.320 0.001 0.000 0.260 90 K C -1.143 175.102 176.600 -0.592 0.000 0.937 90 K CA -0.910 55.157 56.287 -0.368 0.000 0.826 90 K CB 1.840 34.125 32.500 -0.359 0.000 1.359 90 K HN 0.553 nan 8.250 nan 0.000 0.434 91 I N 3.628 123.823 120.570 -0.625 0.000 2.509 91 I HA 0.439 4.609 4.170 0.001 0.000 0.293 91 I C -1.074 174.666 176.117 -0.630 0.000 1.020 91 I CA -0.820 60.155 61.300 -0.541 0.000 1.088 91 I CB 1.420 39.270 38.000 -0.251 0.000 1.267 91 I HN 0.444 nan 8.210 nan 0.000 0.430 92 F N 4.675 124.610 119.950 -0.025 0.000 2.520 92 F HA 0.581 5.108 4.527 0.000 0.000 0.322 92 F C -0.235 175.550 175.800 -0.026 0.000 1.103 92 F CA -1.216 56.770 58.000 -0.023 0.000 0.926 92 F CB 1.886 40.874 39.000 -0.020 0.000 1.154 92 F HN -0.027 nan 8.300 nan 0.000 0.453 93 V N 4.832 124.833 119.914 0.145 0.000 2.370 93 V HA 0.458 4.578 4.120 0.001 0.000 0.283 93 V C -0.151 175.980 176.094 0.062 0.000 1.023 93 V CA -0.602 61.738 62.300 0.067 0.000 0.857 93 V CB 1.481 33.319 31.823 0.026 0.000 0.985 93 V HN 0.581 nan 8.190 nan 0.000 0.443 94 I N 7.201 127.797 120.570 0.044 0.000 2.465 94 I HA 0.446 4.616 4.170 0.001 0.000 0.291 94 I C -2.311 173.814 176.117 0.013 0.000 1.014 94 I CA -2.198 59.117 61.300 0.026 0.000 1.093 94 I CB 2.919 40.934 38.000 0.025 0.000 1.267 94 I HN 0.430 nan 8.210 nan 0.000 0.431 95 P HA 0.090 nan 4.420 nan 0.000 0.271 95 P C -0.819 176.482 177.300 0.003 0.000 1.216 95 P CA -0.066 63.036 63.100 0.004 0.000 0.776 95 P CB 1.121 32.822 31.700 0.001 0.000 0.881 96 V N 4.165 124.081 119.914 0.003 0.000 2.378 96 V HA 0.147 4.267 4.120 0.001 0.000 0.288 96 V C 1.335 177.431 176.094 0.003 0.000 1.016 96 V CA -0.117 62.185 62.300 0.004 0.000 0.840 96 V CB 1.117 32.943 31.823 0.005 0.000 0.994 96 V HN 0.531 nan 8.190 nan 0.000 0.431 97 E N 3.616 123.818 120.200 0.003 0.000 2.170 97 E HA 0.124 4.474 4.350 0.001 0.000 0.191 97 E C 0.234 176.837 176.600 0.004 0.000 0.981 97 E CA 0.593 56.995 56.400 0.003 0.000 0.830 97 E CB 0.416 30.117 29.700 0.002 0.000 0.775 97 E HN 0.561 nan 8.360 nan 0.000 0.470 98 R N -0.031 120.472 120.500 0.005 0.000 2.626 98 R HA 0.489 4.830 4.340 0.001 0.000 0.274 98 R C -1.504 174.801 176.300 0.008 0.000 1.031 98 R CA -0.580 55.524 56.100 0.007 0.000 0.898 98 R CB 2.595 32.899 30.300 0.006 0.000 1.222 98 R HN -0.180 nan 8.270 nan 0.000 0.455 99 V N 2.261 122.181 119.914 0.010 0.000 2.638 99 V HA 0.549 4.669 4.120 0.001 0.000 0.306 99 V C -0.731 175.372 176.094 0.015 0.000 1.052 99 V CA -0.810 61.497 62.300 0.013 0.000 0.885 99 V CB 2.189 34.020 31.823 0.013 0.000 0.999 99 V HN 0.474 nan 8.190 nan 0.000 0.424 100 V N 4.165 124.089 119.914 0.017 0.000 2.638 100 V HA 0.523 4.643 4.120 0.001 0.000 0.306 100 V C -0.078 176.031 176.094 0.025 0.000 1.052 100 V CA -0.841 61.471 62.300 0.019 0.000 0.885 100 V CB 2.053 33.885 31.823 0.015 0.000 0.999 100 V HN 0.893 nan 8.190 nan 0.000 0.424 101 R N 2.876 123.396 120.500 0.033 0.000 2.298 101 R HA 0.422 4.763 4.340 0.001 0.000 0.310 101 R C 0.605 176.923 176.300 0.030 0.000 1.068 101 R CA -0.258 55.866 56.100 0.041 0.000 0.957 101 R CB 1.448 31.788 30.300 0.067 0.000 1.003 101 R HN 0.599 nan 8.270 nan 0.000 0.454 102 V N 5.224 125.153 119.914 0.025 0.000 2.295 102 V HA -0.250 3.870 4.120 0.001 0.000 0.246 102 V C 2.455 178.556 176.094 0.011 0.000 1.049 102 V CA 2.173 64.483 62.300 0.016 0.000 1.024 102 V CB -0.655 31.176 31.823 0.014 0.000 0.648 102 V HN 0.807 nan 8.190 nan 0.000 0.447 103 R N 0.354 120.860 120.500 0.009 0.000 2.105 103 R HA -0.178 4.163 4.340 0.001 0.000 0.239 103 R C 2.162 178.458 176.300 -0.007 0.000 1.135 103 R CA 2.160 58.257 56.100 -0.004 0.000 0.967 103 R CB -0.193 30.097 30.300 -0.017 0.000 0.861 103 R HN 0.703 nan 8.270 nan 0.000 0.442 104 T N -3.758 110.797 114.554 0.001 0.000 2.971 104 T HA 0.265 4.615 4.350 0.001 0.000 0.252 104 T C 0.492 175.198 174.700 0.010 0.000 1.022 104 T CA 0.085 62.186 62.100 0.002 0.000 0.980 104 T CB 0.342 69.214 68.868 0.008 0.000 1.044 104 T HN 0.283 nan 8.240 nan 0.000 0.501 105 K N 0.808 121.216 120.400 0.014 0.000 3.407 105 K HA -0.158 4.162 4.320 0.001 0.000 0.312 105 K C -0.531 176.081 176.600 0.019 0.000 1.302 105 K CA 0.866 57.162 56.287 0.014 0.000 0.931 105 K CB -1.848 30.658 32.500 0.009 0.000 1.257 105 K HN 0.618 nan 8.250 nan 0.000 0.454 106 E N 1.627 121.844 120.200 0.027 0.000 2.414 106 E HA 0.059 4.410 4.350 0.001 0.000 0.263 106 E C -0.038 176.578 176.600 0.026 0.000 1.000 106 E CA 0.236 56.654 56.400 0.031 0.000 0.914 106 E CB 0.718 30.446 29.700 0.047 0.000 0.948 106 E HN 0.178 nan 8.360 nan 0.000 0.444 107 E N 1.972 122.184 120.200 0.021 0.000 2.199 107 E HA 0.496 4.847 4.350 0.001 0.000 0.269 107 E C 0.064 176.673 176.600 0.015 0.000 0.899 107 E CA -0.121 56.289 56.400 0.017 0.000 0.772 107 E CB 1.139 30.847 29.700 0.013 0.000 1.155 107 E HN 0.612 nan 8.360 nan 0.000 0.408 108 G N 3.970 112.778 108.800 0.014 0.000 2.445 108 G HA2 -0.278 3.683 3.960 0.001 0.000 0.212 108 G HA3 -0.278 3.683 3.960 0.001 0.000 0.212 108 G C 0.583 175.490 174.900 0.011 0.000 1.217 108 G CA 0.035 45.142 45.100 0.011 0.000 1.002 108 G HN 0.630 nan 8.290 nan 0.000 0.574 109 K N 1.301 121.706 120.400 0.009 0.000 2.152 109 K HA -0.091 4.229 4.320 0.001 0.000 0.206 109 K C 1.958 178.559 176.600 0.001 0.000 1.048 109 K CA 2.606 58.896 56.287 0.006 0.000 0.933 109 K CB -0.573 31.930 32.500 0.005 0.000 0.721 109 K HN 0.766 nan 8.250 nan 0.000 0.447 110 E N 0.760 120.962 120.200 0.005 0.000 2.209 110 E HA -0.113 4.237 4.350 0.001 0.000 0.196 110 E C 1.915 178.515 176.600 -0.000 0.000 0.993 110 E CA 1.175 57.576 56.400 0.002 0.000 0.819 110 E CB -0.230 29.483 29.700 0.021 0.000 0.745 110 E HN 0.538 nan 8.360 nan 0.000 0.477 111 A N 0.758 123.586 122.820 0.013 0.000 2.209 111 A HA -0.029 4.291 4.320 0.001 0.000 0.212 111 A C 1.813 179.399 177.584 0.004 0.000 1.158 111 A CA 0.631 52.681 52.037 0.022 0.000 0.742 111 A CB -0.220 18.796 19.000 0.027 0.000 0.790 111 A HN 0.161 nan 8.150 nan 0.000 0.472 112 L N -0.798 120.419 121.223 -0.010 0.000 2.640 112 L HA 0.326 4.667 4.340 0.001 0.000 0.230 112 L C -0.219 176.621 176.870 -0.050 0.000 1.123 112 L CA -0.077 54.754 54.840 -0.015 0.000 0.900 112 L CB -0.020 42.042 42.059 0.005 0.000 1.146 112 L HN 0.222 nan 8.230 nan 0.000 0.484 113 L N -0.225 120.940 121.223 -0.098 0.000 2.342 113 L HA 0.378 4.718 4.340 0.001 0.000 0.271 113 L C 0.287 176.962 176.870 -0.324 0.000 1.008 113 L CA -0.555 54.198 54.840 -0.146 0.000 0.818 113 L CB 2.358 44.358 42.059 -0.099 0.000 1.296 113 L HN -0.012 nan 8.230 nan 0.000 0.427 114 E N 0.892 120.919 120.200 -0.288 0.000 2.373 114 E HA 0.108 4.458 4.350 0.001 0.000 0.267 114 E C -0.838 175.573 176.600 -0.316 0.000 1.032 114 E CA -0.344 55.816 56.400 -0.401 0.000 0.889 114 E CB 0.667 30.273 29.700 -0.156 0.000 0.984 114 E HN 0.457 nan 8.360 nan 0.000 0.425 115 H N 0.000 119.070 119.070 0.001 0.000 2.539 115 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 115 H CA 0.000 56.049 56.048 0.001 0.000 1.023 115 H CB 0.000 29.763 29.762 0.001 0.000 1.292 115 H HN 0.000 nan 8.280 nan 0.000 0.496