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 2j9e_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV QGGIVERYRG DATA SEQUENCE REYIVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALLEHHH 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 3.965 3.960 0.009 0.000 0.244 -1 G C 0.000 174.906 174.900 0.010 0.000 0.946 -1 G CA 0.000 45.106 45.100 0.009 0.000 0.502 0 S N 0.375 116.080 115.700 0.009 0.000 2.672 0 S HA 0.839 5.314 4.470 0.009 0.000 0.276 0 S C -0.125 174.481 174.600 0.010 0.000 1.207 0 S CA -0.379 57.826 58.200 0.009 0.000 1.002 0 S CB 1.724 64.928 63.200 0.008 0.000 0.998 0 S HN 0.229 nan 8.310 nan 0.000 0.542 1 M N 1.451 121.057 119.600 0.010 0.000 2.598 1 M HA 0.605 5.090 4.480 0.009 0.000 0.317 1 M C -0.700 175.605 176.300 0.008 0.000 1.179 1 M CA -0.715 54.592 55.300 0.011 0.000 0.936 1 M CB 2.166 34.773 32.600 0.013 0.000 1.713 1 M HN 0.553 nan 8.290 nan 0.000 0.460 2 K N 1.561 121.965 120.400 0.006 0.000 2.469 2 K HA 0.463 4.789 4.320 0.009 0.000 0.254 2 K C -1.488 175.114 176.600 0.003 0.000 0.939 2 K CA -0.793 55.497 56.287 0.004 0.000 0.812 2 K CB 2.568 35.068 32.500 -0.001 0.000 1.301 2 K HN 0.543 nan 8.250 nan 0.000 0.433 3 K N 1.666 122.072 120.400 0.009 0.000 2.240 3 K HA 0.321 4.646 4.320 0.009 0.000 0.271 3 K C -0.860 175.749 176.600 0.015 0.000 1.018 3 K CA -0.538 55.757 56.287 0.012 0.000 0.874 3 K CB 1.007 33.519 32.500 0.020 0.000 1.098 3 K HN 0.267 nan 8.250 nan 0.000 0.458 4 V N 4.490 124.402 119.914 -0.003 0.000 2.364 4 V HA 0.193 4.318 4.120 0.009 0.000 0.272 4 V C -0.266 175.832 176.094 0.006 0.000 1.036 4 V CA -0.512 61.781 62.300 -0.011 0.000 0.880 4 V CB 0.953 32.741 31.823 -0.059 0.000 0.991 4 V HN 0.815 nan 8.190 nan 0.000 0.460 5 E N 3.909 124.135 120.200 0.043 0.000 2.114 5 E HA 0.681 5.037 4.350 0.009 0.000 0.266 5 E C -0.490 176.125 176.600 0.025 0.000 0.896 5 E CA -0.441 56.004 56.400 0.075 0.000 0.750 5 E CB 1.311 31.111 29.700 0.166 0.000 1.121 5 E HN 0.830 nan 8.360 nan 0.000 0.413 6 A N 5.277 128.087 122.820 -0.018 0.000 2.342 6 A HA 0.573 4.898 4.320 0.009 0.000 0.323 6 A C -0.940 176.620 177.584 -0.040 0.000 1.125 6 A CA -0.753 51.235 52.037 -0.082 0.000 0.785 6 A CB 0.784 19.735 19.000 -0.081 0.000 1.221 6 A HN 0.574 nan 8.150 nan 0.000 0.463 7 I N 4.050 124.579 120.570 -0.067 0.000 2.330 7 I HA 0.434 4.609 4.170 0.009 0.000 0.289 7 I C 0.047 176.142 176.117 -0.036 0.000 1.001 7 I CA -0.231 61.059 61.300 -0.016 0.000 1.193 7 I CB 0.341 38.358 38.000 0.028 0.000 1.345 7 I HN 0.708 nan 8.210 nan 0.000 0.461 8 I N 3.209 123.767 120.570 -0.020 0.000 3.145 8 I HA 0.641 4.816 4.170 0.009 0.000 0.313 8 I C -0.065 176.046 176.117 -0.010 0.000 1.122 8 I CA -1.357 59.930 61.300 -0.023 0.000 0.987 8 I CB 1.787 39.772 38.000 -0.025 0.000 1.236 8 I HN 0.324 nan 8.210 nan 0.000 0.453 9 R N 2.047 122.540 120.500 -0.010 0.000 2.537 9 R HA 0.195 4.540 4.340 0.009 0.000 0.280 9 R C -1.820 174.479 176.300 -0.002 0.000 1.058 9 R CA -1.050 55.047 56.100 -0.005 0.000 1.057 9 R CB 0.183 30.480 30.300 -0.005 0.000 0.973 9 R HN 0.467 nan 8.270 nan 0.000 0.438 10 P HA -0.232 nan 4.420 nan 0.000 0.216 10 P C 0.769 178.069 177.300 0.001 0.000 1.150 10 P CA 1.228 64.329 63.100 0.002 0.000 0.837 10 P CB 0.140 31.842 31.700 0.003 0.000 0.786 11 E N -0.399 119.802 120.200 0.000 0.000 2.516 11 E HA -0.125 4.231 4.350 0.009 0.000 0.199 11 E C 0.991 177.591 176.600 -0.000 0.000 1.069 11 E CA 0.920 57.321 56.400 0.001 0.000 0.876 11 E CB -0.427 29.273 29.700 0.001 0.000 0.843 11 E HN 0.189 nan 8.360 nan 0.000 0.530 12 K N 0.472 120.871 120.400 -0.001 0.000 2.358 12 K HA 0.117 4.443 4.320 0.009 0.000 0.197 12 K C 1.797 178.397 176.600 -0.001 0.000 1.025 12 K CA -0.141 56.145 56.287 -0.002 0.000 1.104 12 K CB 0.012 32.509 32.500 -0.006 0.000 0.855 12 K HN 0.124 nan 8.250 nan 0.000 0.531 13 L N 2.090 123.313 121.223 0.001 0.000 2.012 13 L HA -0.182 4.163 4.340 0.009 0.000 0.210 13 L C 1.829 178.703 176.870 0.006 0.000 1.073 13 L CA 2.039 56.881 54.840 0.003 0.000 0.748 13 L CB -0.229 41.832 42.059 0.005 0.000 0.891 13 L HN 0.028 nan 8.230 nan 0.000 0.431 14 E N -0.131 120.073 120.200 0.006 0.000 2.106 14 E HA -0.168 4.187 4.350 0.009 0.000 0.192 14 E C 2.360 178.965 176.600 0.009 0.000 0.984 14 E CA 1.702 58.107 56.400 0.008 0.000 0.806 14 E CB -0.379 29.325 29.700 0.007 0.000 0.750 14 E HN 0.619 nan 8.360 nan 0.000 0.458 15 I N 0.453 121.027 120.570 0.007 0.000 2.179 15 I HA -0.229 3.946 4.170 0.009 0.000 0.242 15 I C 2.385 178.508 176.117 0.009 0.000 1.088 15 I CA 0.724 62.028 61.300 0.007 0.000 1.357 15 I CB -0.233 37.769 38.000 0.004 0.000 1.051 15 I HN -0.074 nan 8.210 nan 0.000 0.409 16 V N 0.957 120.875 119.914 0.007 0.000 2.358 16 V HA -0.295 3.831 4.120 0.009 0.000 0.246 16 V C 2.523 178.628 176.094 0.018 0.000 1.047 16 V CA 1.929 64.234 62.300 0.008 0.000 1.035 16 V CB -0.690 31.133 31.823 -0.001 0.000 0.658 16 V HN 0.419 nan 8.190 nan 0.000 0.452 17 K N 0.521 120.932 120.400 0.018 0.000 2.063 17 K HA -0.302 4.023 4.320 0.009 0.000 0.208 17 K C 2.244 178.862 176.600 0.031 0.000 1.048 17 K CA 2.099 58.401 56.287 0.026 0.000 0.928 17 K CB -0.146 32.366 32.500 0.021 0.000 0.713 17 K HN 0.273 nan 8.250 nan 0.000 0.442 18 K N 0.748 121.163 120.400 0.024 0.000 2.057 18 K HA -0.048 4.277 4.320 0.009 0.000 0.207 18 K C 1.775 178.393 176.600 0.029 0.000 1.049 18 K CA 1.646 57.947 56.287 0.024 0.000 0.931 18 K CB -0.557 31.953 32.500 0.017 0.000 0.714 18 K HN 0.257 nan 8.250 nan 0.000 0.440 19 A N 0.646 123.485 122.820 0.030 0.000 1.902 19 A HA -0.093 4.233 4.320 0.009 0.000 0.217 19 A C 2.281 179.904 177.584 0.066 0.000 1.181 19 A CA 1.628 53.688 52.037 0.038 0.000 0.623 19 A CB -0.695 18.323 19.000 0.030 0.000 0.818 19 A HN 0.324 nan 8.150 nan 0.000 0.443 20 L N -0.900 120.371 121.223 0.080 0.000 2.027 20 L HA -0.154 4.191 4.340 0.009 0.000 0.206 20 L C 2.954 179.907 176.870 0.138 0.000 1.074 20 L CA 1.537 56.466 54.840 0.148 0.000 0.745 20 L CB -0.449 41.681 42.059 0.118 0.000 0.898 20 L HN 0.501 nan 8.230 nan 0.000 0.433 21 S N -0.260 115.486 115.700 0.077 0.000 2.370 21 S HA -0.228 4.248 4.470 0.009 0.000 0.226 21 S C 1.651 176.258 174.600 0.012 0.000 1.033 21 S CA 1.751 59.977 58.200 0.043 0.000 1.011 21 S CB -0.270 62.951 63.200 0.035 0.000 0.852 21 S HN 0.395 nan 8.310 nan 0.000 0.457 22 D N 1.194 121.604 120.400 0.017 0.000 2.221 22 D HA 0.002 4.647 4.640 0.009 0.000 0.204 22 D C 1.737 178.022 176.300 -0.025 0.000 0.982 22 D CA 1.228 55.227 54.000 -0.001 0.000 0.857 22 D CB -0.381 40.424 40.800 0.008 0.000 0.934 22 D HN 0.513 nan 8.370 nan 0.000 0.475 23 A N -0.787 122.025 122.820 -0.015 0.000 2.275 23 A HA 0.467 4.793 4.320 0.009 0.000 0.212 23 A C 1.731 179.120 177.584 -0.324 0.000 1.201 23 A CA 0.930 52.923 52.037 -0.074 0.000 0.843 23 A CB -0.018 19.038 19.000 0.092 0.000 0.873 23 A HN 0.229 nan 8.150 nan 0.000 0.492 24 G N -1.970 106.676 108.800 -0.255 0.000 2.175 24 G HA2 -0.284 3.681 3.960 0.009 0.000 0.244 24 G HA3 -0.284 3.681 3.960 0.009 0.000 0.244 24 G C -0.014 174.673 174.900 -0.354 0.000 0.982 24 G CA 0.232 45.135 45.100 -0.328 0.000 0.641 24 G HN 0.516 nan 8.290 nan 0.000 0.527 25 Y N 0.922 121.222 120.300 -0.000 0.000 2.802 25 Y HA 0.468 5.022 4.550 0.007 0.000 0.330 25 Y C 1.557 177.460 175.900 0.004 0.000 1.193 25 Y CA -0.482 57.617 58.100 -0.000 0.000 1.427 25 Y CB 0.991 39.450 38.460 -0.003 0.000 1.357 25 Y HN 0.009 nan 8.280 nan 0.000 0.501 26 V N 0.830 120.804 119.914 0.100 0.000 2.795 26 V HA 0.079 4.204 4.120 0.009 0.000 0.243 26 V C 1.575 177.707 176.094 0.064 0.000 1.069 26 V CA 0.668 63.008 62.300 0.067 0.000 1.089 26 V CB -0.275 31.573 31.823 0.041 0.000 0.756 26 V HN 0.787 nan 8.190 nan 0.000 0.471 27 G N 2.222 111.062 108.800 0.066 0.000 2.361 27 G HA2 0.516 4.481 3.960 0.009 0.000 0.260 27 G HA3 0.516 4.481 3.960 0.009 0.000 0.260 27 G C -0.470 174.460 174.900 0.051 0.000 1.261 27 G CA 0.026 45.157 45.100 0.050 0.000 0.897 27 G HN 0.450 nan 8.290 nan 0.000 0.499 28 M N 0.385 120.007 119.600 0.038 0.000 2.562 28 M HA 0.566 5.051 4.480 0.009 0.000 0.281 28 M C -1.278 175.037 176.300 0.025 0.000 1.195 28 M CA -0.845 54.473 55.300 0.031 0.000 0.888 28 M CB 1.952 34.571 32.600 0.032 0.000 1.731 28 M HN 0.185 nan 8.290 nan 0.000 0.493 29 T N 1.774 116.340 114.554 0.021 0.000 2.812 29 T HA 0.697 5.053 4.350 0.009 0.000 0.282 29 T C -0.983 173.727 174.700 0.017 0.000 0.990 29 T CA -0.584 61.527 62.100 0.019 0.000 0.960 29 T CB 1.935 70.814 68.868 0.018 0.000 0.948 29 T HN 0.525 nan 8.240 nan 0.000 0.438 30 V N 2.892 122.816 119.914 0.016 0.000 2.495 30 V HA 0.699 4.824 4.120 0.009 0.000 0.298 30 V C -0.233 175.869 176.094 0.014 0.000 1.031 30 V CA -0.669 61.640 62.300 0.015 0.000 0.871 30 V CB 2.034 33.865 31.823 0.013 0.000 0.988 30 V HN 0.966 nan 8.190 nan 0.000 0.432 31 S N 2.793 118.502 115.700 0.015 0.000 2.536 31 S HA 0.513 4.989 4.470 0.009 0.000 0.287 31 S C -0.910 173.698 174.600 0.014 0.000 1.101 31 S CA -0.862 57.346 58.200 0.014 0.000 0.950 31 S CB 1.816 65.026 63.200 0.017 0.000 1.056 31 S HN 0.710 nan 8.310 nan 0.000 0.481 32 E N 2.173 122.380 120.200 0.011 0.000 2.289 32 E HA 0.451 4.806 4.350 0.009 0.000 0.278 32 E C 0.161 176.768 176.600 0.012 0.000 1.032 32 E CA -0.342 56.065 56.400 0.010 0.000 0.854 32 E CB 1.175 30.879 29.700 0.007 0.000 1.046 32 E HN 0.498 nan 8.360 nan 0.000 0.409 33 V N -0.506 119.416 119.914 0.014 0.000 3.156 33 V HA 0.663 4.789 4.120 0.009 0.000 0.310 33 V C -0.702 175.401 176.094 0.015 0.000 1.234 33 V CA -1.141 61.169 62.300 0.017 0.000 1.065 33 V CB 2.162 34.000 31.823 0.025 0.000 1.088 33 V HN 0.475 nan 8.190 nan 0.000 0.451 34 K N 0.068 120.478 120.400 0.016 0.000 2.378 34 K HA 0.792 5.117 4.320 0.009 0.000 0.252 34 K C -0.452 176.161 176.600 0.021 0.000 0.931 34 K CA -0.184 56.112 56.287 0.015 0.000 0.794 34 K CB 2.318 34.825 32.500 0.011 0.000 1.181 34 K HN 1.247 nan 8.250 nan 0.000 0.425 35 G N 1.361 110.174 108.800 0.022 0.000 2.524 35 G HA2 0.533 4.498 3.960 0.009 0.000 0.310 35 G HA3 0.533 4.498 3.960 0.009 0.000 0.310 35 G C -1.456 173.459 174.900 0.025 0.000 1.279 35 G CA -0.647 44.470 45.100 0.029 0.000 0.974 35 G HN 0.462 nan 8.290 nan 0.000 0.484 36 R N 0.572 121.089 120.500 0.029 0.000 2.387 36 R HA 0.630 4.975 4.340 0.009 0.000 0.314 36 R C 0.251 176.569 176.300 0.030 0.000 0.958 36 R CA -0.335 55.780 56.100 0.026 0.000 0.846 36 R CB 1.437 31.751 30.300 0.023 0.000 1.147 36 R HN 0.693 nan 8.270 nan 0.000 0.447 37 G N 1.020 109.836 108.800 0.025 0.000 2.597 37 G HA2 0.317 4.282 3.960 0.009 0.000 0.317 37 G HA3 0.317 4.282 3.960 0.009 0.000 0.317 37 G C 0.512 175.425 174.900 0.022 0.000 1.230 37 G CA -0.712 44.403 45.100 0.025 0.000 0.996 37 G HN 0.417 nan 8.290 nan 0.000 0.490 38 V N 0.406 120.332 119.914 0.020 0.000 2.453 38 V HA -0.070 4.055 4.120 0.009 0.000 0.247 38 V C 1.847 177.950 176.094 0.014 0.000 1.048 38 V CA 1.666 63.977 62.300 0.018 0.000 1.049 38 V CB -0.678 31.155 31.823 0.017 0.000 0.672 38 V HN 0.762 nan 8.190 nan 0.000 0.457 39 Q N 1.203 121.011 119.800 0.013 0.000 2.614 39 Q HA 0.278 4.623 4.340 0.009 0.000 0.244 39 Q C 0.355 176.363 176.000 0.014 0.000 1.097 39 Q CA 1.295 57.105 55.803 0.012 0.000 0.986 39 Q CB 1.008 29.752 28.738 0.010 0.000 1.308 39 Q HN 0.278 nan 8.270 nan 0.000 0.546 40 G N -0.783 108.026 108.800 0.015 0.000 3.385 40 G HA2 0.537 4.503 3.960 0.009 0.000 0.179 40 G HA3 0.537 4.503 3.960 0.009 0.000 0.179 40 G C 0.033 174.942 174.900 0.015 0.000 1.433 40 G CA 0.467 45.575 45.100 0.014 0.000 1.086 40 G HN 1.446 nan 8.290 nan 0.000 0.763 41 G N -0.609 108.201 108.800 0.017 0.000 2.722 41 G HA2 0.062 4.028 3.960 0.009 0.000 0.686 41 G HA3 0.062 4.028 3.960 0.009 0.000 0.686 41 G C -0.638 174.277 174.900 0.024 0.000 1.282 41 G CA -0.106 45.006 45.100 0.020 0.000 0.817 41 G HN 0.824 nan 8.290 nan 0.000 0.605 42 I N 0.802 121.389 120.570 0.028 0.000 2.460 42 I HA 0.483 4.658 4.170 0.009 0.000 0.298 42 I C 0.655 176.797 176.117 0.041 0.000 0.989 42 I CA -1.220 60.097 61.300 0.029 0.000 1.173 42 I CB 1.959 39.973 38.000 0.024 0.000 1.338 42 I HN 0.396 nan 8.210 nan 0.000 0.456 43 V N 5.357 125.296 119.914 0.043 0.000 2.481 43 V HA 0.365 4.491 4.120 0.009 0.000 0.286 43 V C -0.071 176.065 176.094 0.070 0.000 1.042 43 V CA -0.527 61.809 62.300 0.060 0.000 0.928 43 V CB 1.448 33.300 31.823 0.049 0.000 0.986 43 V HN 0.687 nan 8.190 nan 0.000 0.462 44 E N 2.860 123.125 120.200 0.108 0.000 2.266 44 E HA 0.479 4.834 4.350 0.009 0.000 0.268 44 E C -0.896 175.822 176.600 0.196 0.000 0.879 44 E CA -0.888 55.583 56.400 0.118 0.000 0.762 44 E CB 2.708 32.462 29.700 0.090 0.000 1.199 44 E HN 0.489 nan 8.360 nan 0.000 0.422 45 R N 2.833 123.438 120.500 0.175 0.000 2.460 45 R HA 0.401 4.746 4.340 0.009 0.000 0.303 45 R C -1.674 174.807 176.300 0.300 0.000 0.968 45 R CA -0.425 55.810 56.100 0.224 0.000 0.889 45 R CB 1.058 31.436 30.300 0.130 0.000 1.123 45 R HN 0.643 nan 8.270 nan 0.000 0.455 46 Y N 2.465 122.898 120.300 0.222 0.000 2.442 46 Y HA 0.196 4.752 4.550 0.009 0.000 0.330 46 Y C -0.366 175.652 175.900 0.197 0.000 1.100 46 Y CA -0.710 57.480 58.100 0.150 0.000 1.034 46 Y CB 1.346 39.825 38.460 0.030 0.000 1.285 46 Y HN 0.801 nan 8.280 nan 0.000 0.440 47 R N 4.167 124.362 120.500 -0.507 0.000 3.301 47 R HA -0.236 4.109 4.340 0.009 0.000 0.249 47 R C 0.853 177.073 176.300 -0.133 0.000 0.964 47 R CA 1.348 57.204 56.100 -0.407 0.000 0.653 47 R CB -1.703 28.240 30.300 -0.594 0.000 1.043 47 R HN 1.443 nan 8.270 nan 0.000 0.454 48 G N -0.303 108.459 108.800 -0.062 0.000 2.143 48 G HA2 -0.373 3.592 3.960 0.009 0.000 0.249 48 G HA3 -0.373 3.592 3.960 0.009 0.000 0.249 48 G C 0.007 174.890 174.900 -0.029 0.000 0.981 48 G CA 0.428 45.507 45.100 -0.036 0.000 0.665 48 G HN 0.533 nan 8.290 nan 0.000 0.528 49 R N 0.455 120.954 120.500 -0.001 0.000 2.621 49 R HA 0.532 4.877 4.340 0.009 0.000 0.292 49 R C -0.596 175.667 176.300 -0.062 0.000 0.969 49 R CA -0.714 55.319 56.100 -0.111 0.000 0.887 49 R CB 1.112 31.239 30.300 -0.288 0.000 1.180 49 R HN 0.299 nan 8.270 nan 0.000 0.450 50 E N 3.008 123.141 120.200 -0.112 0.000 2.259 50 E HA 0.171 4.526 4.350 0.009 0.000 0.281 50 E C -1.285 175.248 176.600 -0.112 0.000 1.027 50 E CA -0.093 56.297 56.400 -0.018 0.000 0.838 50 E CB 0.942 30.634 29.700 -0.013 0.000 1.066 50 E HN 0.371 nan 8.360 nan 0.000 0.401 51 Y N 1.301 121.625 120.300 0.039 0.000 2.485 51 Y HA 0.413 4.969 4.550 0.009 0.000 0.345 51 Y C -0.147 175.768 175.900 0.024 0.000 0.998 51 Y CA -1.353 56.768 58.100 0.034 0.000 1.059 51 Y CB 1.251 39.737 38.460 0.044 0.000 1.234 51 Y HN 0.460 nan 8.280 nan 0.000 0.461 52 I N 1.165 121.837 120.570 0.171 0.000 2.460 52 I HA 0.733 4.908 4.170 0.009 0.000 0.298 52 I C -1.518 174.650 176.117 0.085 0.000 0.989 52 I CA -0.675 60.685 61.300 0.099 0.000 1.173 52 I CB 1.484 39.520 38.000 0.060 0.000 1.338 52 I HN 0.294 nan 8.210 nan 0.000 0.456 53 V N 7.634 127.583 119.914 0.058 0.000 2.357 53 V HA 0.345 4.470 4.120 0.009 0.000 0.284 53 V C 0.069 176.180 176.094 0.029 0.000 1.018 53 V CA -0.184 62.138 62.300 0.037 0.000 0.841 53 V CB 0.955 32.792 31.823 0.023 0.000 0.991 53 V HN 0.934 nan 8.190 nan 0.000 0.437 54 D N 4.084 124.500 120.400 0.026 0.000 2.380 54 D HA 0.076 4.722 4.640 0.009 0.000 0.212 54 D C 0.472 176.783 176.300 0.019 0.000 1.021 54 D CA 0.202 54.216 54.000 0.023 0.000 0.884 54 D CB 0.449 41.264 40.800 0.025 0.000 1.001 54 D HN 0.406 nan 8.370 nan 0.000 0.506 55 L N 1.524 122.756 121.223 0.015 0.000 2.307 55 L HA 0.491 4.836 4.340 0.009 0.000 0.282 55 L C 0.089 176.966 176.870 0.011 0.000 1.051 55 L CA -0.980 53.868 54.840 0.013 0.000 0.804 55 L CB 1.628 43.694 42.059 0.010 0.000 1.197 55 L HN 0.058 nan 8.230 nan 0.000 0.431 56 I N 0.599 121.176 120.570 0.012 0.000 2.828 56 I HA 0.630 4.806 4.170 0.009 0.000 0.302 56 I C -2.698 173.425 176.117 0.009 0.000 1.101 56 I CA -2.849 58.456 61.300 0.009 0.000 1.031 56 I CB 2.184 40.189 38.000 0.010 0.000 1.231 56 I HN 0.254 nan 8.210 nan 0.000 0.427 57 P HA 0.210 nan 4.420 nan 0.000 0.268 57 P C -1.169 176.136 177.300 0.008 0.000 1.204 57 P CA 0.005 63.110 63.100 0.007 0.000 0.768 57 P CB 0.469 32.172 31.700 0.005 0.000 0.842 58 K N 1.292 121.699 120.400 0.011 0.000 2.439 58 K HA 0.646 4.971 4.320 0.009 0.000 0.260 58 K C -1.140 175.467 176.600 0.011 0.000 1.032 58 K CA -0.940 55.354 56.287 0.011 0.000 0.882 58 K CB 1.803 34.313 32.500 0.016 0.000 1.420 58 K HN 0.044 nan 8.250 nan 0.000 0.455 59 V N 1.243 121.163 119.914 0.010 0.000 2.604 59 V HA 0.363 4.489 4.120 0.009 0.000 0.305 59 V C -0.307 175.795 176.094 0.013 0.000 1.043 59 V CA -0.905 61.401 62.300 0.010 0.000 0.888 59 V CB 1.937 33.764 31.823 0.006 0.000 0.995 59 V HN 0.579 nan 8.190 nan 0.000 0.429 60 K N 5.738 126.149 120.400 0.019 0.000 2.213 60 K HA 0.666 4.992 4.320 0.009 0.000 0.270 60 K C -0.809 175.802 176.600 0.019 0.000 1.002 60 K CA -0.527 55.776 56.287 0.026 0.000 0.868 60 K CB 1.218 33.742 32.500 0.039 0.000 1.093 60 K HN 0.790 nan 8.250 nan 0.000 0.454 61 I N 0.781 121.359 120.570 0.013 0.000 2.433 61 I HA 0.472 4.647 4.170 0.009 0.000 0.292 61 I C -1.095 175.029 176.117 0.012 0.000 1.001 61 I CA -0.721 60.585 61.300 0.010 0.000 1.119 61 I CB 1.919 39.920 38.000 0.001 0.000 1.289 61 I HN 0.560 nan 8.210 nan 0.000 0.438 62 E N 6.446 126.656 120.200 0.015 0.000 2.191 62 E HA 0.614 4.969 4.350 0.009 0.000 0.263 62 E C -1.576 175.030 176.600 0.011 0.000 0.881 62 E CA -0.723 55.687 56.400 0.017 0.000 0.757 62 E CB 2.679 32.393 29.700 0.023 0.000 1.147 62 E HN 0.509 nan 8.360 nan 0.000 0.414 63 L N 2.813 124.036 121.223 0.000 0.000 2.349 63 L HA 0.373 4.719 4.340 0.009 0.000 0.278 63 L C -0.789 176.079 176.870 -0.003 0.000 0.996 63 L CA -0.809 54.030 54.840 -0.001 0.000 0.825 63 L CB 1.787 43.831 42.059 -0.024 0.000 1.243 63 L HN 0.297 nan 8.230 nan 0.000 0.412 64 V N 4.238 124.159 119.914 0.012 0.000 2.407 64 V HA 0.721 4.847 4.120 0.009 0.000 0.278 64 V C 0.018 176.125 176.094 0.021 0.000 1.037 64 V CA -0.513 61.794 62.300 0.013 0.000 0.900 64 V CB 1.584 33.416 31.823 0.016 0.000 0.983 64 V HN 0.570 nan 8.190 nan 0.000 0.459 65 V N 2.188 122.110 119.914 0.013 0.000 3.159 65 V HA 0.640 4.766 4.120 0.009 0.000 0.308 65 V C -0.424 175.685 176.094 0.026 0.000 1.190 65 V CA -1.502 60.816 62.300 0.030 0.000 1.037 65 V CB 1.951 33.772 31.823 -0.003 0.000 1.060 65 V HN 0.696 nan 8.190 nan 0.000 0.437 66 K N 0.877 121.304 120.400 0.043 0.000 2.414 66 K HA 0.101 4.427 4.320 0.009 0.000 0.272 66 K C 1.108 177.720 176.600 0.021 0.000 0.993 66 K CA 0.505 56.812 56.287 0.033 0.000 0.964 66 K CB 0.839 33.363 32.500 0.042 0.000 0.925 66 K HN 0.938 nan 8.250 nan 0.000 0.487 67 E N 2.731 122.939 120.200 0.013 0.000 2.130 67 E HA -0.273 4.083 4.350 0.009 0.000 0.196 67 E C 1.472 178.076 176.600 0.006 0.000 0.998 67 E CA 1.696 58.099 56.400 0.006 0.000 0.806 67 E CB 0.178 29.882 29.700 0.006 0.000 0.738 67 E HN 0.675 nan 8.360 nan 0.000 0.459 68 E N -0.208 120.002 120.200 0.017 0.000 2.333 68 E HA -0.203 4.153 4.350 0.009 0.000 0.198 68 E C 0.817 177.435 176.600 0.030 0.000 1.007 68 E CA 1.221 57.634 56.400 0.022 0.000 0.845 68 E CB 0.026 29.742 29.700 0.027 0.000 0.766 68 E HN 0.234 nan 8.360 nan 0.000 0.507 69 D N 0.517 120.937 120.400 0.033 0.000 2.379 69 D HA 0.050 4.695 4.640 0.009 0.000 0.208 69 D C 1.859 178.111 176.300 -0.081 0.000 1.065 69 D CA 0.062 54.084 54.000 0.037 0.000 0.848 69 D CB 0.725 41.609 40.800 0.141 0.000 0.949 69 D HN 0.064 nan 8.370 nan 0.000 0.509 70 V N 1.322 121.197 119.914 -0.065 0.000 2.287 70 V HA -0.225 3.901 4.120 0.009 0.000 0.248 70 V C 2.047 178.086 176.094 -0.093 0.000 1.053 70 V CA 1.670 63.916 62.300 -0.091 0.000 1.027 70 V CB -0.208 31.585 31.823 -0.050 0.000 0.646 70 V HN 0.168 nan 8.190 nan 0.000 0.447 71 D N -0.056 120.311 120.400 -0.055 0.000 2.117 71 D HA -0.152 4.493 4.640 0.009 0.000 0.197 71 D C 2.036 178.304 176.300 -0.053 0.000 0.987 71 D CA 1.208 55.181 54.000 -0.044 0.000 0.829 71 D CB -0.215 40.573 40.800 -0.021 0.000 0.961 71 D HN 0.392 nan 8.370 nan 0.000 0.460 72 N N 0.559 119.231 118.700 -0.047 0.000 2.120 72 N HA -0.120 4.626 4.740 0.009 0.000 0.188 72 N C 2.089 177.529 175.510 -0.116 0.000 1.024 72 N CA 0.509 53.544 53.050 -0.026 0.000 0.852 72 N CB -0.472 38.062 38.487 0.078 0.000 1.003 72 N HN 0.069 nan 8.380 nan 0.000 0.424 73 V N 1.745 121.487 119.914 -0.287 0.000 2.343 73 V HA -0.166 3.960 4.120 0.009 0.000 0.247 73 V C 2.301 178.289 176.094 -0.176 0.000 1.051 73 V CA 1.124 63.208 62.300 -0.359 0.000 1.036 73 V CB -0.377 31.159 31.823 -0.479 0.000 0.654 73 V HN 0.230 nan 8.190 nan 0.000 0.451 74 I N 0.110 120.600 120.570 -0.133 0.000 2.163 74 I HA -0.252 3.923 4.170 0.009 0.000 0.243 74 I C 2.339 178.414 176.117 -0.069 0.000 1.085 74 I CA 1.709 62.953 61.300 -0.093 0.000 1.347 74 I CB -0.526 37.427 38.000 -0.077 0.000 1.044 74 I HN 0.325 nan 8.210 nan 0.000 0.408 75 D N 0.987 121.354 120.400 -0.055 0.000 2.104 75 D HA -0.162 4.483 4.640 0.009 0.000 0.194 75 D C 2.221 178.506 176.300 -0.025 0.000 0.994 75 D CA 1.447 55.428 54.000 -0.033 0.000 0.830 75 D CB -0.262 40.528 40.800 -0.017 0.000 0.959 75 D HN 0.339 nan 8.370 nan 0.000 0.452 76 I N 0.616 121.172 120.570 -0.024 0.000 2.179 76 I HA -0.228 3.948 4.170 0.009 0.000 0.242 76 I C 2.416 178.522 176.117 -0.018 0.000 1.088 76 I CA 0.737 62.034 61.300 -0.005 0.000 1.357 76 I CB -0.146 37.868 38.000 0.023 0.000 1.051 76 I HN -0.038 nan 8.210 nan 0.000 0.409 77 I N -0.007 120.539 120.570 -0.040 0.000 2.179 77 I HA -0.335 3.840 4.170 0.009 0.000 0.242 77 I C 2.643 178.736 176.117 -0.039 0.000 1.088 77 I CA 1.258 62.533 61.300 -0.042 0.000 1.357 77 I CB -0.459 37.503 38.000 -0.063 0.000 1.051 77 I HN 0.366 nan 8.210 nan 0.000 0.409 78 C N 0.346 119.619 119.300 -0.044 0.000 2.429 78 C HA -0.167 4.298 4.460 0.009 0.000 0.277 78 C C 2.788 177.762 174.990 -0.027 0.000 1.262 78 C CA 1.015 60.009 59.018 -0.040 0.000 1.733 78 C CB -1.010 26.705 27.740 -0.042 0.000 2.010 78 C HN 0.534 nan 8.230 nan 0.000 0.483 79 E N 0.922 121.110 120.200 -0.020 0.000 2.110 79 E HA -0.189 4.167 4.350 0.009 0.000 0.193 79 E C 1.373 177.967 176.600 -0.010 0.000 0.988 79 E CA 1.420 57.813 56.400 -0.012 0.000 0.804 79 E CB -0.077 29.620 29.700 -0.006 0.000 0.745 79 E HN 0.708 nan 8.360 nan 0.000 0.458 80 N N -0.956 117.738 118.700 -0.010 0.000 2.356 80 N HA 0.122 4.867 4.740 0.009 0.000 0.178 80 N C 0.972 176.476 175.510 -0.010 0.000 1.075 80 N CA 0.587 53.633 53.050 -0.006 0.000 0.889 80 N CB 0.689 39.176 38.487 -0.001 0.000 0.999 80 N HN 0.128 nan 8.380 nan 0.000 0.464 81 A N 1.028 123.838 122.820 -0.017 0.000 2.115 81 A HA 0.082 4.407 4.320 0.009 0.000 0.211 81 A C 0.906 178.479 177.584 -0.019 0.000 1.169 81 A CA -0.136 51.889 52.037 -0.020 0.000 0.787 81 A CB -0.109 18.873 19.000 -0.030 0.000 0.858 81 A HN 0.273 nan 8.150 nan 0.000 0.474 82 R N 0.070 120.558 120.500 -0.020 0.000 2.641 82 R HA 0.362 4.707 4.340 0.009 0.000 0.269 82 R C 0.488 176.781 176.300 -0.013 0.000 1.074 82 R CA 0.821 56.910 56.100 -0.018 0.000 1.133 82 R CB 0.127 30.416 30.300 -0.019 0.000 1.029 82 R HN 0.136 nan 8.270 nan 0.000 0.488 83 T N -2.752 111.795 114.554 -0.012 0.000 2.993 83 T HA 0.270 4.625 4.350 0.009 0.000 0.260 83 T C 1.262 175.958 174.700 -0.007 0.000 0.939 83 T CA 0.223 62.319 62.100 -0.008 0.000 0.886 83 T CB 0.475 69.339 68.868 -0.006 0.000 1.209 83 T HN 0.938 nan 8.240 nan 0.000 0.518 84 G N 1.481 110.276 108.800 -0.009 0.000 2.194 84 G HA2 -0.204 3.762 3.960 0.009 0.000 0.236 84 G HA3 -0.204 3.762 3.960 0.009 0.000 0.236 84 G C -0.193 174.703 174.900 -0.006 0.000 0.987 84 G CA -0.065 45.031 45.100 -0.007 0.000 0.635 84 G HN 0.724 nan 8.290 nan 0.000 0.520 85 N N 1.259 119.956 118.700 -0.006 0.000 2.443 85 N HA 0.588 5.333 4.740 0.009 0.000 0.293 85 N C -2.808 172.699 175.510 -0.005 0.000 1.159 85 N CA -1.808 51.239 53.050 -0.004 0.000 0.904 85 N CB 1.425 39.911 38.487 -0.002 0.000 1.214 85 N HN -0.043 nan 8.380 nan 0.000 0.513 86 P HA 0.040 nan 4.420 nan 0.000 0.263 86 P C 0.564 177.863 177.300 -0.002 0.000 1.175 86 P CA 0.891 63.990 63.100 -0.002 0.000 0.761 86 P CB 0.347 32.048 31.700 0.002 0.000 0.794 87 G N 2.665 111.463 108.800 -0.003 0.000 2.148 87 G HA2 -0.194 3.771 3.960 0.009 0.000 0.203 87 G HA3 -0.194 3.771 3.960 0.009 0.000 0.203 87 G C 0.773 175.667 174.900 -0.010 0.000 0.993 87 G CA -0.015 45.083 45.100 -0.003 0.000 0.661 87 G HN 0.436 nan 8.290 nan 0.000 0.518 88 D N 0.618 121.008 120.400 -0.016 0.000 2.264 88 D HA 0.375 5.020 4.640 0.009 0.000 0.208 88 D C 1.731 178.010 176.300 -0.036 0.000 0.966 88 D CA 2.476 56.462 54.000 -0.023 0.000 0.864 88 D CB 0.058 40.843 40.800 -0.025 0.000 0.933 88 D HN 1.695 nan 8.370 nan 0.000 0.499 89 G N -0.563 108.212 108.800 -0.042 0.000 2.408 89 G HA2 -0.004 3.961 3.960 0.009 0.000 0.682 89 G HA3 -0.004 3.961 3.960 0.009 0.000 0.682 89 G C -1.244 173.585 174.900 -0.119 0.000 1.303 89 G CA -0.893 44.167 45.100 -0.067 0.000 0.966 89 G HN -0.043 nan 8.290 nan 0.000 0.560 90 K N -0.634 119.643 120.400 -0.206 0.000 2.477 90 K HA 0.713 5.038 4.320 0.009 0.000 0.255 90 K C -0.692 175.561 176.600 -0.578 0.000 0.952 90 K CA -0.747 55.304 56.287 -0.395 0.000 0.826 90 K CB 2.585 34.778 32.500 -0.512 0.000 1.331 90 K HN 0.564 nan 8.250 nan 0.000 0.437 91 I N 1.970 122.177 120.570 -0.605 0.000 2.433 91 I HA 0.421 4.596 4.170 0.009 0.000 0.292 91 I C -0.945 174.815 176.117 -0.595 0.000 1.001 91 I CA -0.891 60.104 61.300 -0.508 0.000 1.119 91 I CB 0.926 38.784 38.000 -0.238 0.000 1.289 91 I HN 0.312 nan 8.210 nan 0.000 0.438 92 F N 4.936 124.876 119.950 -0.018 0.000 2.520 92 F HA 0.577 5.108 4.527 0.008 0.000 0.322 92 F C -0.118 175.671 175.800 -0.020 0.000 1.103 92 F CA -1.072 56.918 58.000 -0.016 0.000 0.926 92 F CB 1.774 40.767 39.000 -0.012 0.000 1.154 92 F HN -0.041 nan 8.300 nan 0.000 0.453 93 V N 4.789 124.797 119.914 0.156 0.000 2.417 93 V HA 0.510 4.636 4.120 0.009 0.000 0.291 93 V C -0.183 175.953 176.094 0.070 0.000 1.024 93 V CA -0.644 61.702 62.300 0.076 0.000 0.861 93 V CB 1.582 33.425 31.823 0.034 0.000 0.985 93 V HN 0.583 nan 8.190 nan 0.000 0.436 94 I N 6.991 127.591 120.570 0.050 0.000 2.509 94 I HA 0.456 4.631 4.170 0.009 0.000 0.293 94 I C -2.345 173.783 176.117 0.018 0.000 1.020 94 I CA -2.183 59.136 61.300 0.031 0.000 1.088 94 I CB 2.998 41.015 38.000 0.028 0.000 1.267 94 I HN 0.432 nan 8.210 nan 0.000 0.430 95 P HA 0.111 nan 4.420 nan 0.000 0.271 95 P C -0.849 176.455 177.300 0.008 0.000 1.216 95 P CA -0.091 63.014 63.100 0.009 0.000 0.776 95 P CB 1.134 32.838 31.700 0.006 0.000 0.881 96 V N 3.990 123.909 119.914 0.008 0.000 2.409 96 V HA 0.161 4.286 4.120 0.009 0.000 0.291 96 V C 1.279 177.378 176.094 0.007 0.000 1.020 96 V CA -0.130 62.174 62.300 0.008 0.000 0.848 96 V CB 1.268 33.097 31.823 0.010 0.000 0.990 96 V HN 0.532 nan 8.190 nan 0.000 0.430 97 E N 3.216 123.420 120.200 0.006 0.000 2.318 97 E HA 0.148 4.504 4.350 0.009 0.000 0.193 97 E C 0.786 177.391 176.600 0.007 0.000 0.998 97 E CA 0.281 56.684 56.400 0.006 0.000 0.859 97 E CB 0.708 30.410 29.700 0.004 0.000 0.812 97 E HN 0.507 nan 8.360 nan 0.000 0.492 98 R N 0.135 120.639 120.500 0.008 0.000 2.604 98 R HA 0.382 4.728 4.340 0.009 0.000 0.270 98 R C -1.996 174.310 176.300 0.010 0.000 1.052 98 R CA -0.427 55.678 56.100 0.009 0.000 0.902 98 R CB 1.976 32.281 30.300 0.008 0.000 1.233 98 R HN -0.153 nan 8.270 nan 0.000 0.455 99 V N 3.734 123.655 119.914 0.011 0.000 2.638 99 V HA 0.585 4.710 4.120 0.009 0.000 0.306 99 V C -0.941 175.161 176.094 0.014 0.000 1.052 99 V CA -0.738 61.570 62.300 0.013 0.000 0.885 99 V CB 2.060 33.891 31.823 0.014 0.000 0.999 99 V HN 0.501 nan 8.190 nan 0.000 0.424 100 V N 4.185 124.108 119.914 0.015 0.000 2.577 100 V HA 0.512 4.638 4.120 0.009 0.000 0.303 100 V C -0.081 176.025 176.094 0.020 0.000 1.042 100 V CA -0.832 61.478 62.300 0.017 0.000 0.872 100 V CB 2.006 33.838 31.823 0.015 0.000 0.998 100 V HN 0.887 nan 8.190 nan 0.000 0.423 101 R N 2.964 123.479 120.500 0.025 0.000 2.267 101 R HA 0.401 4.747 4.340 0.009 0.000 0.319 101 R C 0.593 176.911 176.300 0.029 0.000 1.067 101 R CA -0.233 55.886 56.100 0.032 0.000 0.936 101 R CB 1.392 31.718 30.300 0.044 0.000 1.006 101 R HN 0.611 nan 8.270 nan 0.000 0.452 102 V N 5.323 125.253 119.914 0.027 0.000 2.343 102 V HA -0.238 3.887 4.120 0.009 0.000 0.247 102 V C 2.467 178.573 176.094 0.021 0.000 1.051 102 V CA 2.118 64.430 62.300 0.021 0.000 1.036 102 V CB -0.663 31.171 31.823 0.018 0.000 0.654 102 V HN 0.794 nan 8.190 nan 0.000 0.451 103 R N 0.479 120.994 120.500 0.026 0.000 2.081 103 R HA -0.168 4.177 4.340 0.009 0.000 0.235 103 R C 2.157 178.469 176.300 0.019 0.000 1.131 103 R CA 2.154 58.266 56.100 0.020 0.000 0.960 103 R CB -0.188 30.126 30.300 0.023 0.000 0.856 103 R HN 0.685 nan 8.270 nan 0.000 0.436 104 T N -3.223 111.348 114.554 0.028 0.000 2.975 104 T HA 0.241 4.597 4.350 0.009 0.000 0.257 104 T C 0.460 175.174 174.700 0.023 0.000 1.003 104 T CA -0.304 61.812 62.100 0.027 0.000 0.932 104 T CB 0.533 69.426 68.868 0.041 0.000 1.087 104 T HN 0.095 nan 8.240 nan 0.000 0.512 105 K N 0.773 121.186 120.400 0.023 0.000 3.349 105 K HA -0.152 4.174 4.320 0.009 0.000 0.310 105 K C -0.322 176.291 176.600 0.021 0.000 1.267 105 K CA 0.745 57.043 56.287 0.019 0.000 0.920 105 K CB -2.047 30.462 32.500 0.015 0.000 1.240 105 K HN 0.712 nan 8.250 nan 0.000 0.453 106 E N 1.190 121.407 120.200 0.028 0.000 2.442 106 E HA 0.026 4.381 4.350 0.009 0.000 0.262 106 E C 0.296 176.910 176.600 0.023 0.000 1.004 106 E CA 0.637 57.054 56.400 0.028 0.000 0.928 106 E CB 0.482 30.205 29.700 0.038 0.000 0.937 106 E HN 0.129 nan 8.360 nan 0.000 0.446 107 E N 0.581 120.793 120.200 0.019 0.000 2.339 107 E HA 0.480 4.836 4.350 0.009 0.000 0.262 107 E C 0.415 177.024 176.600 0.015 0.000 0.934 107 E CA -0.538 55.871 56.400 0.016 0.000 0.802 107 E CB 1.716 31.425 29.700 0.014 0.000 1.275 107 E HN 0.633 nan 8.360 nan 0.000 0.427 108 G N 1.564 110.372 108.800 0.013 0.000 2.582 108 G HA2 -0.432 3.533 3.960 0.009 0.000 0.288 108 G HA3 -0.432 3.533 3.960 0.009 0.000 0.288 108 G C 0.737 175.644 174.900 0.012 0.000 1.247 108 G CA 0.780 45.888 45.100 0.013 0.000 0.972 108 G HN 0.660 nan 8.290 nan 0.000 0.557 109 K N 0.221 120.628 120.400 0.012 0.000 2.113 109 K HA -0.097 4.228 4.320 0.009 0.000 0.208 109 K C 1.889 178.493 176.600 0.007 0.000 1.047 109 K CA 1.942 58.235 56.287 0.011 0.000 0.928 109 K CB -0.197 32.310 32.500 0.011 0.000 0.716 109 K HN 0.471 nan 8.250 nan 0.000 0.446 110 E N 0.949 121.155 120.200 0.010 0.000 2.268 110 E HA -0.080 4.275 4.350 0.009 0.000 0.195 110 E C 1.932 178.534 176.600 0.003 0.000 0.995 110 E CA 1.055 57.461 56.400 0.010 0.000 0.836 110 E CB -0.052 29.660 29.700 0.021 0.000 0.763 110 E HN 0.490 nan 8.360 nan 0.000 0.491 111 A N 0.411 123.235 122.820 0.007 0.000 2.206 111 A HA 0.037 4.362 4.320 0.009 0.000 0.211 111 A C 1.889 179.468 177.584 -0.008 0.000 1.158 111 A CA 0.352 52.392 52.037 0.006 0.000 0.761 111 A CB -0.152 18.857 19.000 0.015 0.000 0.801 111 A HN 0.141 nan 8.150 nan 0.000 0.473 112 L N -1.055 120.161 121.223 -0.011 0.000 2.693 112 L HA 0.306 4.651 4.340 0.009 0.000 0.235 112 L C -0.079 176.769 176.870 -0.037 0.000 1.127 112 L CA -0.317 54.516 54.840 -0.012 0.000 0.914 112 L CB 0.174 42.240 42.059 0.012 0.000 1.193 112 L HN 0.212 nan 8.230 nan 0.000 0.502 113 L N 1.212 122.398 121.223 -0.063 0.000 2.292 113 L HA 0.223 4.568 4.340 0.009 0.000 0.284 113 L C 0.696 177.466 176.870 -0.166 0.000 1.065 113 L CA 0.078 54.872 54.840 -0.077 0.000 0.806 113 L CB 1.020 43.053 42.059 -0.044 0.000 1.175 113 L HN 0.053 nan 8.230 nan 0.000 0.431 114 E N 3.326 123.456 120.200 -0.117 0.000 2.459 114 E HA -0.045 4.310 4.350 0.009 0.000 0.264 114 E C -0.649 175.882 176.600 -0.116 0.000 1.055 114 E CA -0.091 56.247 56.400 -0.103 0.000 0.957 114 E CB 0.417 30.124 29.700 0.011 0.000 0.952 114 E HN 0.508 nan 8.360 nan 0.000 0.448 115 H N 1.555 120.697 119.070 0.119 0.000 2.523 115 H HA 0.188 4.746 4.556 0.002 0.000 0.345 115 H C -0.422 175.054 175.328 0.246 0.000 1.261 115 H CA -0.488 55.653 56.048 0.156 0.000 1.343 115 H CB 0.375 30.180 29.762 0.072 0.000 1.650 115 H HN 0.530 nan 8.280 nan 0.000 0.591 116 H N 0.509 119.727 119.070 0.247 0.000 2.764 116 H HA 0.108 4.669 4.556 0.008 0.000 0.341 116 H C 0.116 175.597 175.328 0.254 0.000 1.072 116 H CA 0.481 56.675 56.048 0.242 0.000 1.444 116 H CB 0.152 29.990 29.762 0.127 0.000 1.458 116 H HN 0.435 nan 8.280 nan 0.000 0.572 117 H N 0.000 119.120 119.070 0.083 0.000 2.539 117 H HA 0.000 4.562 4.556 0.010 0.000 0.296 117 H CA 0.000 56.082 56.048 0.056 0.000 1.023 117 H CB 0.000 29.771 29.762 0.015 0.000 1.292 117 H HN 0.000 nan 8.280 nan 0.000 0.496