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_B 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 3.962 3.960 0.004 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 -0.552 115.151 115.700 0.005 0.000 2.687 0 S HA 0.804 5.276 4.470 0.004 0.000 0.283 0 S C 0.109 174.712 174.600 0.005 0.000 1.170 0 S CA -0.580 57.623 58.200 0.004 0.000 1.008 0 S CB 1.355 64.556 63.200 0.003 0.000 1.026 0 S HN 0.592 nan 8.310 nan 0.000 0.541 1 M N 1.870 121.473 119.600 0.004 0.000 2.508 1 M HA 0.608 5.090 4.480 0.004 0.000 0.327 1 M C -0.558 175.742 176.300 0.001 0.000 1.160 1 M CA -0.556 54.746 55.300 0.004 0.000 0.980 1 M CB 1.662 34.265 32.600 0.005 0.000 1.693 1 M HN 0.683 nan 8.290 nan 0.000 0.452 2 K N 1.392 121.791 120.400 -0.002 0.000 2.469 2 K HA 0.464 4.786 4.320 0.004 0.000 0.254 2 K C -1.074 175.523 176.600 -0.006 0.000 0.939 2 K CA -0.724 55.560 56.287 -0.004 0.000 0.812 2 K CB 2.935 35.429 32.500 -0.010 0.000 1.301 2 K HN 0.566 nan 8.250 nan 0.000 0.433 3 K N 1.754 122.154 120.400 0.001 0.000 2.234 3 K HA 0.290 4.613 4.320 0.004 0.000 0.277 3 K C -0.828 175.776 176.600 0.006 0.000 1.038 3 K CA -0.512 55.778 56.287 0.004 0.000 0.888 3 K CB 0.934 33.442 32.500 0.013 0.000 1.091 3 K HN 0.256 nan 8.250 nan 0.000 0.467 4 V N 4.880 124.787 119.914 -0.013 0.000 2.348 4 V HA 0.161 4.283 4.120 0.004 0.000 0.270 4 V C -0.152 175.939 176.094 -0.005 0.000 1.037 4 V CA -0.465 61.822 62.300 -0.022 0.000 0.872 4 V CB 0.921 32.704 31.823 -0.068 0.000 1.002 4 V HN 0.806 nan 8.190 nan 0.000 0.464 5 E N 4.278 124.496 120.200 0.031 0.000 2.114 5 E HA 0.666 5.019 4.350 0.004 0.000 0.266 5 E C -0.564 176.030 176.600 -0.011 0.000 0.896 5 E CA -0.541 55.892 56.400 0.056 0.000 0.750 5 E CB 1.340 31.135 29.700 0.158 0.000 1.121 5 E HN 0.782 nan 8.360 nan 0.000 0.413 6 A N 5.827 128.616 122.820 -0.052 0.000 2.331 6 A HA 0.527 4.849 4.320 0.004 0.000 0.320 6 A C -0.799 176.732 177.584 -0.087 0.000 1.138 6 A CA -0.775 51.188 52.037 -0.123 0.000 0.790 6 A CB 0.732 19.668 19.000 -0.106 0.000 1.206 6 A HN 0.575 nan 8.150 nan 0.000 0.470 7 I N 4.299 124.795 120.570 -0.123 0.000 2.330 7 I HA 0.465 4.637 4.170 0.004 0.000 0.289 7 I C 0.089 176.150 176.117 -0.092 0.000 1.001 7 I CA -0.160 61.094 61.300 -0.076 0.000 1.193 7 I CB 0.303 38.278 38.000 -0.043 0.000 1.345 7 I HN 0.728 nan 8.210 nan 0.000 0.461 8 I N 3.173 123.699 120.570 -0.073 0.000 3.239 8 I HA 0.635 4.807 4.170 0.004 0.000 0.314 8 I C -0.159 175.919 176.117 -0.065 0.000 1.126 8 I CA -1.392 59.868 61.300 -0.067 0.000 0.973 8 I CB 1.844 39.813 38.000 -0.052 0.000 1.252 8 I HN 0.334 nan 8.210 nan 0.000 0.463 9 R N 1.744 122.214 120.500 -0.050 0.000 2.590 9 R HA 0.215 4.557 4.340 0.004 0.000 0.274 9 R C -1.856 174.438 176.300 -0.011 0.000 1.061 9 R CA -1.073 55.005 56.100 -0.038 0.000 1.081 9 R CB 0.142 30.445 30.300 0.005 0.000 0.984 9 R HN 0.456 nan 8.270 nan 0.000 0.448 10 P HA -0.219 nan 4.420 nan 0.000 0.216 10 P C 0.717 178.057 177.300 0.065 0.000 1.150 10 P CA 1.223 64.347 63.100 0.039 0.000 0.837 10 P CB 0.146 31.899 31.700 0.088 0.000 0.786 11 E N -0.503 119.753 120.200 0.092 0.000 2.511 11 E HA -0.100 4.253 4.350 0.004 0.000 0.196 11 E C 0.911 177.532 176.600 0.036 0.000 1.066 11 E CA 0.843 57.281 56.400 0.064 0.000 0.871 11 E CB -0.394 29.347 29.700 0.067 0.000 0.863 11 E HN 0.172 nan 8.360 nan 0.000 0.520 12 K N 0.519 120.935 120.400 0.026 0.000 2.358 12 K HA 0.134 4.457 4.320 0.004 0.000 0.200 12 K C 1.661 178.265 176.600 0.007 0.000 1.030 12 K CA -0.195 56.099 56.287 0.012 0.000 1.097 12 K CB 0.118 32.620 32.500 0.002 0.000 0.862 12 K HN 0.117 nan 8.250 nan 0.000 0.534 13 L N 1.930 123.159 121.223 0.010 0.000 2.012 13 L HA -0.158 4.185 4.340 0.004 0.000 0.210 13 L C 1.880 178.756 176.870 0.010 0.000 1.073 13 L CA 2.020 56.865 54.840 0.008 0.000 0.748 13 L CB -0.158 41.907 42.059 0.011 0.000 0.891 13 L HN 0.039 nan 8.230 nan 0.000 0.431 14 E N -0.235 119.973 120.200 0.013 0.000 2.051 14 E HA -0.232 4.121 4.350 0.004 0.000 0.192 14 E C 2.351 178.958 176.600 0.012 0.000 0.991 14 E CA 1.756 58.163 56.400 0.013 0.000 0.799 14 E CB -0.498 29.209 29.700 0.013 0.000 0.748 14 E HN 0.672 nan 8.360 nan 0.000 0.449 15 I N 0.565 121.142 120.570 0.010 0.000 2.252 15 I HA -0.230 3.943 4.170 0.004 0.000 0.245 15 I C 2.107 178.230 176.117 0.011 0.000 1.102 15 I CA 0.841 62.146 61.300 0.009 0.000 1.385 15 I CB 0.111 38.116 38.000 0.008 0.000 1.064 15 I HN -0.101 nan 8.210 nan 0.000 0.414 16 V N 1.444 121.363 119.914 0.008 0.000 2.358 16 V HA -0.293 3.830 4.120 0.004 0.000 0.246 16 V C 2.492 178.596 176.094 0.017 0.000 1.047 16 V CA 2.266 64.570 62.300 0.008 0.000 1.035 16 V CB -0.771 31.050 31.823 -0.003 0.000 0.658 16 V HN 0.455 nan 8.190 nan 0.000 0.452 17 K N 0.646 121.056 120.400 0.017 0.000 2.057 17 K HA -0.257 4.066 4.320 0.004 0.000 0.207 17 K C 2.254 178.870 176.600 0.027 0.000 1.049 17 K CA 2.017 58.318 56.287 0.023 0.000 0.931 17 K CB -0.210 32.301 32.500 0.018 0.000 0.714 17 K HN 0.387 nan 8.250 nan 0.000 0.440 18 K N -0.029 120.383 120.400 0.021 0.000 2.025 18 K HA -0.108 4.215 4.320 0.004 0.000 0.207 18 K C 1.996 178.611 176.600 0.024 0.000 1.049 18 K CA 1.258 57.556 56.287 0.019 0.000 0.933 18 K CB -0.219 32.289 32.500 0.014 0.000 0.714 18 K HN 0.252 nan 8.250 nan 0.000 0.438 19 A N 1.190 124.027 122.820 0.028 0.000 1.930 19 A HA -0.094 4.228 4.320 0.004 0.000 0.217 19 A C 2.109 179.732 177.584 0.065 0.000 1.175 19 A CA 1.152 53.211 52.037 0.036 0.000 0.627 19 A CB -0.544 18.475 19.000 0.031 0.000 0.815 19 A HN 0.318 nan 8.150 nan 0.000 0.443 20 L N 0.385 121.658 121.223 0.082 0.000 2.046 20 L HA -0.195 4.147 4.340 0.004 0.000 0.208 20 L C 3.092 180.039 176.870 0.129 0.000 1.077 20 L CA 1.668 56.603 54.840 0.158 0.000 0.747 20 L CB -0.462 41.675 42.059 0.131 0.000 0.896 20 L HN 0.612 nan 8.230 nan 0.000 0.432 21 S N -1.049 114.688 115.700 0.063 0.000 2.368 21 S HA -0.194 4.278 4.470 0.004 0.000 0.225 21 S C 1.569 176.159 174.600 -0.017 0.000 1.030 21 S CA 1.270 59.482 58.200 0.019 0.000 0.999 21 S CB -0.506 62.704 63.200 0.016 0.000 0.844 21 S HN 0.349 nan 8.310 nan 0.000 0.459 22 D N 2.526 122.924 120.400 -0.003 0.000 2.218 22 D HA 0.073 4.716 4.640 0.004 0.000 0.204 22 D C 1.812 178.085 176.300 -0.045 0.000 0.976 22 D CA 1.315 55.304 54.000 -0.018 0.000 0.853 22 D CB -0.440 40.359 40.800 -0.002 0.000 0.939 22 D HN 0.626 nan 8.370 nan 0.000 0.481 23 A N -0.841 121.949 122.820 -0.050 0.000 2.275 23 A HA 0.485 4.808 4.320 0.004 0.000 0.212 23 A C 1.747 179.073 177.584 -0.431 0.000 1.201 23 A CA 0.948 52.903 52.037 -0.136 0.000 0.843 23 A CB 0.099 19.116 19.000 0.029 0.000 0.873 23 A HN 0.236 nan 8.150 nan 0.000 0.492 24 G N -2.050 106.541 108.800 -0.349 0.000 2.195 24 G HA2 -0.245 3.718 3.960 0.004 0.000 0.224 24 G HA3 -0.245 3.718 3.960 0.004 0.000 0.224 24 G C -0.075 174.579 174.900 -0.411 0.000 0.990 24 G CA 0.088 44.944 45.100 -0.407 0.000 0.639 24 G HN 0.410 nan 8.290 nan 0.000 0.514 25 Y N 1.562 121.855 120.300 -0.011 0.000 2.724 25 Y HA 0.510 5.063 4.550 0.004 0.000 0.332 25 Y C 1.608 177.502 175.900 -0.010 0.000 1.276 25 Y CA -0.265 57.828 58.100 -0.012 0.000 1.597 25 Y CB 0.544 38.997 38.460 -0.011 0.000 1.584 25 Y HN 0.026 nan 8.280 nan 0.000 0.478 26 V N 0.369 120.323 119.914 0.066 0.000 2.500 26 V HA 0.064 4.187 4.120 0.004 0.000 0.243 26 V C 1.648 177.769 176.094 0.046 0.000 1.039 26 V CA 0.870 63.194 62.300 0.040 0.000 1.053 26 V CB -0.517 31.310 31.823 0.006 0.000 0.695 26 V HN 0.748 nan 8.190 nan 0.000 0.463 27 G N 1.964 110.792 108.800 0.047 0.000 2.343 27 G HA2 0.491 4.453 3.960 0.004 0.000 0.254 27 G HA3 0.491 4.453 3.960 0.004 0.000 0.254 27 G C -0.475 174.449 174.900 0.041 0.000 1.277 27 G CA 0.062 45.184 45.100 0.037 0.000 0.909 27 G HN 0.471 nan 8.290 nan 0.000 0.502 28 M N 0.306 119.924 119.600 0.030 0.000 2.605 28 M HA 0.553 5.036 4.480 0.004 0.000 0.281 28 M C -1.300 175.011 176.300 0.019 0.000 1.166 28 M CA -0.841 54.473 55.300 0.024 0.000 0.875 28 M CB 1.894 34.510 32.600 0.026 0.000 1.732 28 M HN 0.211 nan 8.290 nan 0.000 0.504 29 T N 1.816 116.379 114.554 0.015 0.000 2.812 29 T HA 0.713 5.065 4.350 0.004 0.000 0.282 29 T C -1.031 173.675 174.700 0.010 0.000 0.990 29 T CA -0.590 61.518 62.100 0.013 0.000 0.960 29 T CB 1.922 70.798 68.868 0.013 0.000 0.948 29 T HN 0.531 nan 8.240 nan 0.000 0.438 30 V N 2.816 122.736 119.914 0.010 0.000 2.540 30 V HA 0.705 4.828 4.120 0.004 0.000 0.302 30 V C -0.250 175.848 176.094 0.006 0.000 1.035 30 V CA -0.664 61.640 62.300 0.007 0.000 0.873 30 V CB 2.052 33.880 31.823 0.007 0.000 0.992 30 V HN 0.959 nan 8.190 nan 0.000 0.428 31 S N 2.625 118.327 115.700 0.003 0.000 2.548 31 S HA 0.562 5.035 4.470 0.004 0.000 0.286 31 S C -0.995 173.602 174.600 -0.004 0.000 1.098 31 S CA -0.849 57.352 58.200 0.002 0.000 0.930 31 S CB 1.965 65.167 63.200 0.004 0.000 1.070 31 S HN 0.708 nan 8.310 nan 0.000 0.480 32 E N 2.050 122.247 120.200 -0.005 0.000 2.259 32 E HA 0.507 4.859 4.350 0.004 0.000 0.281 32 E C -0.028 176.561 176.600 -0.019 0.000 1.027 32 E CA -0.419 55.973 56.400 -0.013 0.000 0.838 32 E CB 1.390 31.087 29.700 -0.005 0.000 1.066 32 E HN 0.499 nan 8.360 nan 0.000 0.401 33 V N -0.562 119.330 119.914 -0.036 0.000 3.156 33 V HA 0.697 4.819 4.120 0.004 0.000 0.310 33 V C -0.740 175.313 176.094 -0.068 0.000 1.234 33 V CA -1.060 61.218 62.300 -0.038 0.000 1.065 33 V CB 2.352 34.160 31.823 -0.025 0.000 1.088 33 V HN 0.507 nan 8.190 nan 0.000 0.451 34 K N -0.062 120.302 120.400 -0.060 0.000 2.469 34 K HA 0.866 5.189 4.320 0.004 0.000 0.254 34 K C -0.431 176.130 176.600 -0.066 0.000 0.939 34 K CA -0.223 56.011 56.287 -0.089 0.000 0.812 34 K CB 2.466 34.927 32.500 -0.065 0.000 1.301 34 K HN 1.358 nan 8.250 nan 0.000 0.433 35 G N 0.841 109.589 108.800 -0.086 0.000 2.645 35 G HA2 0.580 4.542 3.960 0.004 0.000 0.292 35 G HA3 0.580 4.542 3.960 0.004 0.000 0.292 35 G C -1.526 173.344 174.900 -0.049 0.000 1.415 35 G CA -0.692 44.379 45.100 -0.049 0.000 0.785 35 G HN 0.277 nan 8.290 nan 0.000 0.483 36 R N -0.874 119.615 120.500 -0.018 0.000 2.771 36 R HA 0.695 5.037 4.340 0.004 0.000 0.274 36 R C 0.212 176.515 176.300 0.005 0.000 0.987 36 R CA -0.349 55.746 56.100 -0.009 0.000 0.908 36 R CB 1.774 32.078 30.300 0.007 0.000 1.213 36 R HN 0.833 nan 8.270 nan 0.000 0.468 37 G N 0.251 109.053 108.800 0.003 0.000 2.782 37 G HA2 0.443 4.406 3.960 0.004 0.000 0.201 37 G HA3 0.443 4.406 3.960 0.004 0.000 0.201 37 G C -0.076 174.834 174.900 0.017 0.000 1.374 37 G CA -0.285 44.823 45.100 0.014 0.000 1.039 37 G HN 0.394 nan 8.290 nan 0.000 0.576 38 V N -0.851 119.073 119.914 0.017 0.000 3.185 38 V HA 0.377 4.500 4.120 0.004 0.000 0.305 38 V C 0.395 176.497 176.094 0.014 0.000 1.090 38 V CA -0.720 61.589 62.300 0.016 0.000 1.107 38 V CB 0.839 32.671 31.823 0.015 0.000 1.061 38 V HN 0.835 nan 8.190 nan 0.000 0.480 39 Q N 2.186 121.994 119.800 0.014 0.000 2.392 39 Q HA 0.545 4.887 4.340 0.004 0.000 0.262 39 Q C 0.396 176.404 176.000 0.012 0.000 1.003 39 Q CA 0.194 56.005 55.803 0.014 0.000 0.888 39 Q CB 0.461 29.207 28.738 0.012 0.000 1.260 39 Q HN 2.026 nan 8.270 nan 0.000 0.435 40 G N 0.017 108.825 108.800 0.014 0.000 2.655 40 G HA2 0.334 4.297 3.960 0.004 0.000 0.680 40 G HA3 0.334 4.297 3.960 0.004 0.000 0.680 40 G C 0.045 174.953 174.900 0.014 0.000 1.302 40 G CA -0.242 44.865 45.100 0.013 0.000 0.872 40 G HN 1.773 nan 8.290 nan 0.000 0.540 41 G N -1.508 107.300 108.800 0.013 0.000 2.692 41 G HA2 0.328 4.290 3.960 0.004 0.000 0.686 41 G HA3 0.328 4.290 3.960 0.004 0.000 0.686 41 G C -0.092 174.819 174.900 0.018 0.000 1.243 41 G CA -0.173 44.935 45.100 0.013 0.000 0.782 41 G HN 1.816 nan 8.290 nan 0.000 0.625 42 I N 0.885 121.466 120.570 0.018 0.000 2.826 42 I HA 0.010 4.182 4.170 0.004 0.000 0.295 42 I C 1.751 177.887 176.117 0.032 0.000 1.213 42 I CA -0.172 61.142 61.300 0.023 0.000 1.436 42 I CB 0.472 38.485 38.000 0.022 0.000 1.348 42 I HN 0.447 nan 8.210 nan 0.000 0.570 43 V N 7.586 127.523 119.914 0.039 0.000 2.694 43 V HA -0.066 4.056 4.120 0.004 0.000 0.306 43 V C 0.889 177.027 176.094 0.073 0.000 1.054 43 V CA -0.203 62.130 62.300 0.056 0.000 1.161 43 V CB 0.029 31.885 31.823 0.056 0.000 0.916 43 V HN 0.653 nan 8.190 nan 0.000 0.490 44 E N 3.905 124.162 120.200 0.095 0.000 2.283 44 E HA 0.438 4.791 4.350 0.004 0.000 0.278 44 E C -0.506 176.211 176.600 0.196 0.000 1.027 44 E CA -0.560 55.905 56.400 0.109 0.000 0.843 44 E CB 1.146 30.882 29.700 0.059 0.000 1.062 44 E HN 0.493 nan 8.360 nan 0.000 0.401 45 R N 1.603 122.212 120.500 0.181 0.000 2.787 45 R HA 0.490 4.832 4.340 0.004 0.000 0.271 45 R C -1.301 175.173 176.300 0.289 0.000 0.993 45 R CA -0.696 55.548 56.100 0.240 0.000 0.993 45 R CB 1.154 31.534 30.300 0.133 0.000 1.155 45 R HN 0.537 nan 8.270 nan 0.000 0.486 46 Y N 0.551 120.972 120.300 0.203 0.000 2.313 46 Y HA 0.212 4.764 4.550 0.002 0.000 0.320 46 Y C -0.662 175.333 175.900 0.158 0.000 1.171 46 Y CA -0.631 57.541 58.100 0.121 0.000 1.093 46 Y CB 1.129 39.569 38.460 -0.033 0.000 1.224 46 Y HN 0.669 nan 8.280 nan 0.000 0.421 47 R N 4.362 124.561 120.500 -0.502 0.000 3.416 47 R HA -0.249 4.094 4.340 0.004 0.000 0.263 47 R C 1.026 177.264 176.300 -0.103 0.000 1.053 47 R CA 1.309 57.198 56.100 -0.351 0.000 0.705 47 R CB -1.722 28.295 30.300 -0.471 0.000 1.124 47 R HN 1.534 nan 8.270 nan 0.000 0.444 48 G N -0.549 108.224 108.800 -0.044 0.000 2.268 48 G HA2 -0.375 3.587 3.960 0.004 0.000 0.240 48 G HA3 -0.375 3.587 3.960 0.004 0.000 0.240 48 G C 0.132 175.044 174.900 0.020 0.000 1.010 48 G CA 0.358 45.454 45.100 -0.007 0.000 0.618 48 G HN 0.394 nan 8.290 nan 0.000 0.516 49 R N 1.547 122.082 120.500 0.059 0.000 2.368 49 R HA 0.521 4.863 4.340 0.004 0.000 0.302 49 R C -0.392 175.929 176.300 0.036 0.000 1.002 49 R CA -0.383 55.713 56.100 -0.007 0.000 0.929 49 R CB 0.881 31.128 30.300 -0.089 0.000 1.073 49 R HN 0.422 nan 8.270 nan 0.000 0.464 50 E N 2.817 122.987 120.200 -0.050 0.000 2.301 50 E HA 0.078 4.431 4.350 0.004 0.000 0.275 50 E C -1.200 175.335 176.600 -0.109 0.000 1.030 50 E CA -0.247 56.167 56.400 0.024 0.000 0.852 50 E CB 0.656 30.362 29.700 0.011 0.000 1.060 50 E HN 0.500 nan 8.360 nan 0.000 0.401 51 Y N 4.637 124.962 120.300 0.041 0.000 2.836 51 Y HA 0.247 4.798 4.550 0.002 0.000 0.359 51 Y C 0.602 176.515 175.900 0.021 0.000 1.060 51 Y CA -0.381 57.739 58.100 0.032 0.000 1.161 51 Y CB 0.229 38.711 38.460 0.035 0.000 1.225 51 Y HN 0.571 nan 8.280 nan 0.000 0.621 52 I N -0.100 120.522 120.570 0.087 0.000 2.286 52 I HA -0.240 3.932 4.170 0.004 0.000 0.248 52 I C 1.741 177.897 176.117 0.066 0.000 1.115 52 I CA 1.660 62.998 61.300 0.065 0.000 1.392 52 I CB -0.032 37.986 38.000 0.030 0.000 1.065 52 I HN 0.461 nan 8.210 nan 0.000 0.418 53 V N -4.680 115.274 119.914 0.066 0.000 3.350 53 V HA 0.272 4.394 4.120 0.004 0.000 0.246 53 V C 0.497 176.640 176.094 0.081 0.000 1.363 53 V CA -0.296 62.038 62.300 0.058 0.000 1.162 53 V CB -0.283 31.560 31.823 0.033 0.000 0.947 53 V HN 0.003 nan 8.190 nan 0.000 0.454 54 D N 1.626 122.096 120.400 0.117 0.000 2.357 54 D HA 0.432 5.075 4.640 0.004 0.000 0.242 54 D C 0.041 176.461 176.300 0.200 0.000 1.153 54 D CA -0.001 54.090 54.000 0.152 0.000 0.918 54 D CB 1.210 42.112 40.800 0.170 0.000 1.181 54 D HN 0.245 nan 8.370 nan 0.000 0.435 55 L N 1.202 122.506 121.223 0.135 0.000 2.456 55 L HA 0.182 4.525 4.340 0.004 0.000 0.272 55 L C 0.389 177.256 176.870 -0.005 0.000 1.189 55 L CA 0.000 54.873 54.840 0.054 0.000 0.846 55 L CB 0.173 42.247 42.059 0.025 0.000 1.111 55 L HN 0.133 nan 8.230 nan 0.000 0.475 56 I N 3.978 124.422 120.570 -0.210 0.000 2.412 56 I HA 0.325 4.497 4.170 0.004 0.000 0.296 56 I C -2.152 173.671 176.117 -0.489 0.000 0.987 56 I CA -2.205 58.740 61.300 -0.591 0.000 1.180 56 I CB 1.595 39.278 38.000 -0.529 0.000 1.340 56 I HN 0.317 nan 8.210 nan 0.000 0.455 57 P HA 0.116 nan 4.420 nan 0.000 0.268 57 P C -0.986 175.994 177.300 -0.533 0.000 1.204 57 P CA 0.022 62.796 63.100 -0.544 0.000 0.768 57 P CB 0.521 31.814 31.700 -0.678 0.000 0.842 58 K N 1.154 121.377 120.400 -0.294 0.000 2.469 58 K HA 0.641 4.963 4.320 0.004 0.000 0.268 58 K C -0.980 175.550 176.600 -0.117 0.000 1.027 58 K CA -0.897 55.270 56.287 -0.200 0.000 0.893 58 K CB 1.939 34.351 32.500 -0.147 0.000 1.460 58 K HN 0.241 nan 8.250 nan 0.000 0.449 59 V N -1.903 117.964 119.914 -0.079 0.000 2.604 59 V HA 0.594 4.716 4.120 0.004 0.000 0.305 59 V C -0.425 175.649 176.094 -0.034 0.000 1.043 59 V CA -0.870 61.403 62.300 -0.044 0.000 0.888 59 V CB 1.826 33.633 31.823 -0.027 0.000 0.995 59 V HN 0.677 nan 8.190 nan 0.000 0.429 60 K N 5.200 125.589 120.400 -0.019 0.000 2.213 60 K HA 0.709 5.032 4.320 0.004 0.000 0.270 60 K C -0.714 175.883 176.600 -0.005 0.000 1.002 60 K CA -0.780 55.503 56.287 -0.006 0.000 0.868 60 K CB 1.490 33.995 32.500 0.009 0.000 1.093 60 K HN 0.976 nan 8.250 nan 0.000 0.454 61 I N 0.689 121.253 120.570 -0.009 0.000 2.433 61 I HA 0.475 4.648 4.170 0.004 0.000 0.292 61 I C -1.061 175.054 176.117 -0.003 0.000 1.001 61 I CA -0.728 60.568 61.300 -0.006 0.000 1.119 61 I CB 1.927 39.920 38.000 -0.012 0.000 1.289 61 I HN 0.550 nan 8.210 nan 0.000 0.438 62 E N 6.369 126.572 120.200 0.004 0.000 2.199 62 E HA 0.641 4.994 4.350 0.004 0.000 0.265 62 E C -1.562 175.040 176.600 0.003 0.000 0.882 62 E CA -0.717 55.688 56.400 0.007 0.000 0.759 62 E CB 2.699 32.408 29.700 0.014 0.000 1.148 62 E HN 0.512 nan 8.360 nan 0.000 0.412 63 L N 2.782 124.002 121.223 -0.006 0.000 2.376 63 L HA 0.371 4.713 4.340 0.004 0.000 0.275 63 L C -0.878 175.987 176.870 -0.010 0.000 0.987 63 L CA -0.796 54.040 54.840 -0.006 0.000 0.828 63 L CB 1.883 43.926 42.059 -0.026 0.000 1.249 63 L HN 0.298 nan 8.230 nan 0.000 0.409 64 V N 4.211 124.128 119.914 0.004 0.000 2.383 64 V HA 0.713 4.835 4.120 0.004 0.000 0.275 64 V C 0.004 176.106 176.094 0.012 0.000 1.036 64 V CA -0.508 61.794 62.300 0.004 0.000 0.889 64 V CB 1.568 33.396 31.823 0.009 0.000 0.985 64 V HN 0.563 nan 8.190 nan 0.000 0.459 65 V N 2.252 122.168 119.914 0.003 0.000 3.159 65 V HA 0.645 4.768 4.120 0.004 0.000 0.308 65 V C -0.407 175.695 176.094 0.014 0.000 1.190 65 V CA -1.452 60.858 62.300 0.018 0.000 1.037 65 V CB 1.999 33.807 31.823 -0.024 0.000 1.060 65 V HN 0.686 nan 8.190 nan 0.000 0.437 66 K N 0.902 121.322 120.400 0.034 0.000 2.414 66 K HA 0.110 4.433 4.320 0.004 0.000 0.272 66 K C 1.129 177.735 176.600 0.010 0.000 0.993 66 K CA 0.523 56.825 56.287 0.025 0.000 0.964 66 K CB 0.869 33.391 32.500 0.037 0.000 0.925 66 K HN 0.946 nan 8.250 nan 0.000 0.487 67 E N 2.648 122.851 120.200 0.005 0.000 2.130 67 E HA -0.253 4.099 4.350 0.004 0.000 0.196 67 E C 1.358 177.956 176.600 -0.003 0.000 0.998 67 E CA 1.518 57.916 56.400 -0.003 0.000 0.806 67 E CB 0.230 29.929 29.700 -0.000 0.000 0.738 67 E HN 0.611 nan 8.360 nan 0.000 0.459 68 E N 0.200 120.405 120.200 0.009 0.000 2.338 68 E HA -0.199 4.154 4.350 0.004 0.000 0.197 68 E C 0.772 177.384 176.600 0.020 0.000 1.007 68 E CA 0.987 57.395 56.400 0.014 0.000 0.849 68 E CB -0.045 29.668 29.700 0.021 0.000 0.774 68 E HN 0.319 nan 8.360 nan 0.000 0.506 69 D N 0.846 121.258 120.400 0.020 0.000 2.350 69 D HA 0.040 4.683 4.640 0.004 0.000 0.213 69 D C 1.932 178.170 176.300 -0.104 0.000 1.031 69 D CA 0.096 54.105 54.000 0.014 0.000 0.861 69 D CB 0.508 41.372 40.800 0.106 0.000 0.926 69 D HN 0.048 nan 8.370 nan 0.000 0.520 70 V N 1.452 121.316 119.914 -0.083 0.000 2.343 70 V HA -0.220 3.903 4.120 0.004 0.000 0.247 70 V C 1.931 177.964 176.094 -0.102 0.000 1.051 70 V CA 1.655 63.891 62.300 -0.107 0.000 1.036 70 V CB -0.230 31.556 31.823 -0.063 0.000 0.654 70 V HN 0.093 nan 8.190 nan 0.000 0.451 71 D N -0.104 120.259 120.400 -0.061 0.000 2.144 71 D HA -0.159 4.484 4.640 0.004 0.000 0.199 71 D C 2.071 178.339 176.300 -0.053 0.000 0.984 71 D CA 1.303 55.275 54.000 -0.047 0.000 0.834 71 D CB -0.391 40.395 40.800 -0.023 0.000 0.955 71 D HN 0.380 nan 8.370 nan 0.000 0.465 72 N N 0.378 119.048 118.700 -0.049 0.000 2.084 72 N HA -0.126 4.616 4.740 0.004 0.000 0.190 72 N C 1.819 177.267 175.510 -0.103 0.000 1.030 72 N CA 0.674 53.710 53.050 -0.023 0.000 0.849 72 N CB -0.228 38.306 38.487 0.078 0.000 1.012 72 N HN -0.040 nan 8.380 nan 0.000 0.423 73 V N 1.059 120.809 119.914 -0.273 0.000 2.295 73 V HA -0.201 3.922 4.120 0.004 0.000 0.246 73 V C 2.276 178.272 176.094 -0.164 0.000 1.049 73 V CA 1.403 63.498 62.300 -0.342 0.000 1.024 73 V CB -0.441 31.100 31.823 -0.469 0.000 0.648 73 V HN 0.312 nan 8.190 nan 0.000 0.447 74 I N 0.387 120.879 120.570 -0.130 0.000 2.163 74 I HA -0.293 3.879 4.170 0.004 0.000 0.243 74 I C 2.369 178.446 176.117 -0.066 0.000 1.085 74 I CA 2.277 63.522 61.300 -0.092 0.000 1.347 74 I CB -0.492 37.461 38.000 -0.078 0.000 1.044 74 I HN 0.420 nan 8.210 nan 0.000 0.408 75 D N 1.280 121.650 120.400 -0.051 0.000 2.104 75 D HA -0.204 4.439 4.640 0.004 0.000 0.194 75 D C 2.128 178.415 176.300 -0.022 0.000 0.994 75 D CA 1.611 55.594 54.000 -0.029 0.000 0.830 75 D CB -0.053 40.739 40.800 -0.013 0.000 0.959 75 D HN 0.295 nan 8.370 nan 0.000 0.452 76 I N 0.114 120.673 120.570 -0.018 0.000 2.179 76 I HA -0.230 3.943 4.170 0.004 0.000 0.242 76 I C 2.353 178.462 176.117 -0.015 0.000 1.088 76 I CA 0.806 62.106 61.300 0.000 0.000 1.357 76 I CB -0.252 37.766 38.000 0.030 0.000 1.051 76 I HN 0.160 nan 8.210 nan 0.000 0.409 77 I N -0.028 120.520 120.570 -0.037 0.000 2.179 77 I HA -0.323 3.849 4.170 0.004 0.000 0.242 77 I C 2.639 178.731 176.117 -0.041 0.000 1.088 77 I CA 1.226 62.500 61.300 -0.043 0.000 1.357 77 I CB -0.430 37.531 38.000 -0.066 0.000 1.051 77 I HN 0.365 nan 8.210 nan 0.000 0.409 78 C N 0.313 119.586 119.300 -0.045 0.000 2.446 78 C HA -0.162 4.301 4.460 0.004 0.000 0.277 78 C C 2.795 177.769 174.990 -0.027 0.000 1.275 78 C CA 0.989 59.982 59.018 -0.041 0.000 1.727 78 C CB -0.983 26.731 27.740 -0.042 0.000 2.010 78 C HN 0.535 nan 8.230 nan 0.000 0.486 79 E N 0.943 121.131 120.200 -0.020 0.000 2.077 79 E HA -0.180 4.172 4.350 0.004 0.000 0.193 79 E C 1.734 178.329 176.600 -0.009 0.000 0.989 79 E CA 1.125 57.518 56.400 -0.011 0.000 0.800 79 E CB -0.120 29.577 29.700 -0.005 0.000 0.746 79 E HN 0.630 nan 8.360 nan 0.000 0.452 80 N N -0.384 118.311 118.700 -0.009 0.000 2.415 80 N HA 0.008 4.750 4.740 0.004 0.000 0.176 80 N C 1.366 176.871 175.510 -0.008 0.000 1.042 80 N CA 0.778 53.825 53.050 -0.005 0.000 0.902 80 N CB 0.401 38.888 38.487 0.000 0.000 0.986 80 N HN 0.149 nan 8.380 nan 0.000 0.447 81 A N 1.784 124.594 122.820 -0.017 0.000 2.081 81 A HA -0.026 4.296 4.320 0.004 0.000 0.214 81 A C 1.120 178.693 177.584 -0.018 0.000 1.158 81 A CA -0.012 52.013 52.037 -0.020 0.000 0.724 81 A CB -0.132 18.848 19.000 -0.034 0.000 0.826 81 A HN 0.299 nan 8.150 nan 0.000 0.463 82 R N -0.077 120.412 120.500 -0.018 0.000 2.582 82 R HA 0.371 4.713 4.340 0.004 0.000 0.271 82 R C 0.462 176.757 176.300 -0.008 0.000 1.078 82 R CA 0.724 56.814 56.100 -0.016 0.000 1.127 82 R CB 0.189 30.478 30.300 -0.017 0.000 1.038 82 R HN 0.136 nan 8.270 nan 0.000 0.500 83 T N -2.594 111.956 114.554 -0.006 0.000 2.969 83 T HA 0.264 4.617 4.350 0.004 0.000 0.258 83 T C 1.261 175.961 174.700 -0.001 0.000 0.962 83 T CA 0.241 62.340 62.100 -0.001 0.000 0.903 83 T CB 0.451 69.322 68.868 0.005 0.000 1.177 83 T HN 0.936 nan 8.240 nan 0.000 0.511 84 G N 1.831 110.629 108.800 -0.004 0.000 2.175 84 G HA2 -0.199 3.763 3.960 0.004 0.000 0.244 84 G HA3 -0.199 3.763 3.960 0.004 0.000 0.244 84 G C -0.204 174.696 174.900 -0.001 0.000 0.982 84 G CA -0.110 44.989 45.100 -0.003 0.000 0.641 84 G HN 0.643 nan 8.290 nan 0.000 0.527 85 N N 1.443 120.144 118.700 0.001 0.000 2.443 85 N HA 0.529 5.271 4.740 0.004 0.000 0.295 85 N C -2.810 172.700 175.510 0.001 0.000 1.076 85 N CA -1.416 51.637 53.050 0.005 0.000 0.919 85 N CB 1.425 39.919 38.487 0.012 0.000 1.176 85 N HN -0.007 nan 8.380 nan 0.000 0.487 86 P HA 0.080 nan 4.420 nan 0.000 0.264 86 P C 0.732 178.028 177.300 -0.006 0.000 1.183 86 P CA 0.737 63.836 63.100 -0.002 0.000 0.763 86 P CB 0.362 32.064 31.700 0.004 0.000 0.807 87 G N 2.438 111.227 108.800 -0.019 0.000 2.168 87 G HA2 -0.178 3.785 3.960 0.004 0.000 0.197 87 G HA3 -0.178 3.785 3.960 0.004 0.000 0.197 87 G C 0.763 175.638 174.900 -0.041 0.000 0.997 87 G CA -0.092 44.987 45.100 -0.034 0.000 0.658 87 G HN 0.437 nan 8.290 nan 0.000 0.513 88 D N 0.670 121.049 120.400 -0.035 0.000 2.264 88 D HA 0.377 5.019 4.640 0.004 0.000 0.208 88 D C 1.630 177.896 176.300 -0.058 0.000 0.966 88 D CA 2.381 56.358 54.000 -0.038 0.000 0.864 88 D CB 0.199 40.980 40.800 -0.032 0.000 0.933 88 D HN 1.584 nan 8.370 nan 0.000 0.499 89 G N -0.575 108.183 108.800 -0.071 0.000 2.351 89 G HA2 0.153 4.115 3.960 0.004 0.000 0.353 89 G HA3 0.153 4.115 3.960 0.004 0.000 0.353 89 G C -1.453 173.364 174.900 -0.138 0.000 1.358 89 G CA -0.861 44.179 45.100 -0.100 0.000 0.995 89 G HN 0.102 nan 8.290 nan 0.000 0.611 90 K N -0.742 119.526 120.400 -0.220 0.000 2.523 90 K HA 0.726 5.049 4.320 0.004 0.000 0.257 90 K C -1.165 175.066 176.600 -0.614 0.000 0.932 90 K CA -0.880 55.185 56.287 -0.371 0.000 0.812 90 K CB 1.779 34.055 32.500 -0.373 0.000 1.326 90 K HN 0.555 nan 8.250 nan 0.000 0.433 91 I N 4.015 124.210 120.570 -0.625 0.000 2.433 91 I HA 0.427 4.599 4.170 0.004 0.000 0.292 91 I C -1.028 174.727 176.117 -0.604 0.000 1.001 91 I CA -0.730 60.250 61.300 -0.533 0.000 1.119 91 I CB 1.218 39.069 38.000 -0.249 0.000 1.289 91 I HN 0.426 nan 8.210 nan 0.000 0.438 92 F N 4.940 124.872 119.950 -0.030 0.000 2.495 92 F HA 0.596 5.125 4.527 0.003 0.000 0.327 92 F C -0.224 175.558 175.800 -0.029 0.000 1.103 92 F CA -1.230 56.754 58.000 -0.027 0.000 0.949 92 F CB 1.891 40.877 39.000 -0.024 0.000 1.142 92 F HN -0.011 nan 8.300 nan 0.000 0.457 93 V N 4.868 124.868 119.914 0.144 0.000 2.384 93 V HA 0.458 4.580 4.120 0.004 0.000 0.287 93 V C -0.169 175.961 176.094 0.059 0.000 1.020 93 V CA -0.603 61.735 62.300 0.065 0.000 0.850 93 V CB 1.526 33.364 31.823 0.024 0.000 0.987 93 V HN 0.588 nan 8.190 nan 0.000 0.436 94 I N 7.187 127.782 120.570 0.042 0.000 2.509 94 I HA 0.456 4.629 4.170 0.004 0.000 0.293 94 I C -2.269 173.855 176.117 0.011 0.000 1.020 94 I CA -2.213 59.101 61.300 0.024 0.000 1.088 94 I CB 2.986 41.000 38.000 0.022 0.000 1.267 94 I HN 0.431 nan 8.210 nan 0.000 0.430 95 P HA 0.098 nan 4.420 nan 0.000 0.271 95 P C -0.891 176.410 177.300 0.002 0.000 1.216 95 P CA -0.054 63.047 63.100 0.002 0.000 0.776 95 P CB 1.124 32.825 31.700 0.000 0.000 0.881 96 V N 3.810 123.725 119.914 0.002 0.000 2.444 96 V HA 0.166 4.288 4.120 0.004 0.000 0.294 96 V C 1.237 177.333 176.094 0.002 0.000 1.022 96 V CA -0.175 62.127 62.300 0.002 0.000 0.850 96 V CB 1.406 33.231 31.823 0.003 0.000 0.992 96 V HN 0.528 nan 8.190 nan 0.000 0.426 97 E N 3.130 123.331 120.200 0.001 0.000 2.318 97 E HA 0.172 4.525 4.350 0.004 0.000 0.193 97 E C 0.740 177.342 176.600 0.002 0.000 0.998 97 E CA 0.248 56.649 56.400 0.001 0.000 0.859 97 E CB 0.730 30.430 29.700 0.000 0.000 0.812 97 E HN 0.501 nan 8.360 nan 0.000 0.492 98 R N 0.212 120.714 120.500 0.003 0.000 2.594 98 R HA 0.276 4.618 4.340 0.004 0.000 0.265 98 R C -1.904 174.399 176.300 0.005 0.000 1.070 98 R CA -0.522 55.580 56.100 0.004 0.000 0.909 98 R CB 1.848 32.150 30.300 0.003 0.000 1.243 98 R HN -0.036 nan 8.270 nan 0.000 0.455 99 V N 0.453 120.371 119.914 0.006 0.000 2.638 99 V HA 0.827 4.949 4.120 0.004 0.000 0.306 99 V C -1.101 174.997 176.094 0.008 0.000 1.052 99 V CA -0.690 61.614 62.300 0.007 0.000 0.885 99 V CB 1.959 33.786 31.823 0.007 0.000 0.999 99 V HN 0.411 nan 8.190 nan 0.000 0.424 100 V N 4.246 124.166 119.914 0.009 0.000 2.577 100 V HA 0.571 4.693 4.120 0.004 0.000 0.303 100 V C 0.009 176.111 176.094 0.014 0.000 1.042 100 V CA -0.713 61.594 62.300 0.011 0.000 0.872 100 V CB 1.863 33.692 31.823 0.010 0.000 0.998 100 V HN 1.076 nan 8.190 nan 0.000 0.423 101 R N 3.055 123.566 120.500 0.018 0.000 2.234 101 R HA 0.426 4.769 4.340 0.004 0.000 0.324 101 R C 0.576 176.891 176.300 0.025 0.000 1.054 101 R CA -0.264 55.851 56.100 0.025 0.000 0.912 101 R CB 1.439 31.759 30.300 0.034 0.000 1.030 101 R HN 0.595 nan 8.270 nan 0.000 0.455 102 V N 5.292 125.221 119.914 0.024 0.000 2.295 102 V HA -0.260 3.862 4.120 0.004 0.000 0.246 102 V C 2.479 178.585 176.094 0.020 0.000 1.049 102 V CA 2.207 64.518 62.300 0.019 0.000 1.024 102 V CB -0.659 31.174 31.823 0.017 0.000 0.648 102 V HN 0.811 nan 8.190 nan 0.000 0.447 103 R N 0.312 120.826 120.500 0.024 0.000 2.105 103 R HA -0.176 4.166 4.340 0.004 0.000 0.239 103 R C 2.105 178.417 176.300 0.019 0.000 1.135 103 R CA 2.171 58.284 56.100 0.021 0.000 0.967 103 R CB -0.177 30.138 30.300 0.024 0.000 0.861 103 R HN 0.703 nan 8.270 nan 0.000 0.442 104 T N -3.582 110.987 114.554 0.026 0.000 2.975 104 T HA 0.250 4.602 4.350 0.004 0.000 0.257 104 T C 0.506 175.219 174.700 0.021 0.000 1.003 104 T CA -0.370 61.745 62.100 0.025 0.000 0.932 104 T CB 0.568 69.459 68.868 0.039 0.000 1.087 104 T HN 0.051 nan 8.240 nan 0.000 0.512 105 K N 0.835 121.247 120.400 0.020 0.000 3.407 105 K HA -0.140 4.183 4.320 0.004 0.000 0.312 105 K C -0.369 176.241 176.600 0.017 0.000 1.302 105 K CA 0.660 56.957 56.287 0.016 0.000 0.931 105 K CB -1.888 30.620 32.500 0.012 0.000 1.257 105 K HN 0.726 nan 8.250 nan 0.000 0.454 106 E N 1.120 121.333 120.200 0.022 0.000 2.413 106 E HA 0.047 4.399 4.350 0.004 0.000 0.263 106 E C 0.295 176.904 176.600 0.015 0.000 1.015 106 E CA 0.550 56.962 56.400 0.020 0.000 0.916 106 E CB 0.517 30.233 29.700 0.027 0.000 0.947 106 E HN 0.137 nan 8.360 nan 0.000 0.440 107 E N 0.696 120.902 120.200 0.011 0.000 2.378 107 E HA 0.528 4.880 4.350 0.004 0.000 0.265 107 E C 0.372 176.976 176.600 0.006 0.000 0.932 107 E CA -0.681 55.724 56.400 0.008 0.000 0.795 107 E CB 1.699 31.404 29.700 0.007 0.000 1.296 107 E HN 0.623 nan 8.360 nan 0.000 0.438 108 G N 1.209 110.012 108.800 0.005 0.000 2.566 108 G HA2 -0.402 3.560 3.960 0.004 0.000 0.280 108 G HA3 -0.402 3.560 3.960 0.004 0.000 0.280 108 G C 0.577 175.478 174.900 0.003 0.000 1.225 108 G CA 0.633 45.736 45.100 0.004 0.000 0.966 108 G HN 0.562 nan 8.290 nan 0.000 0.560 109 K N 0.534 120.935 120.400 0.002 0.000 2.103 109 K HA -0.068 4.254 4.320 0.004 0.000 0.207 109 K C 2.401 178.997 176.600 -0.007 0.000 1.048 109 K CA 1.984 58.271 56.287 0.000 0.000 0.930 109 K CB -0.167 32.334 32.500 0.001 0.000 0.716 109 K HN 0.491 nan 8.250 nan 0.000 0.444 110 E N 0.586 120.783 120.200 -0.005 0.000 2.153 110 E HA -0.119 4.234 4.350 0.004 0.000 0.194 110 E C 1.757 178.347 176.600 -0.017 0.000 0.988 110 E CA 1.149 57.543 56.400 -0.009 0.000 0.811 110 E CB -0.140 29.561 29.700 0.002 0.000 0.746 110 E HN 0.353 nan 8.360 nan 0.000 0.466 111 A N 0.028 122.843 122.820 -0.008 0.000 2.168 111 A HA -0.030 4.293 4.320 0.004 0.000 0.215 111 A C 1.653 179.224 177.584 -0.021 0.000 1.152 111 A CA 0.715 52.747 52.037 -0.008 0.000 0.716 111 A CB -0.219 18.783 19.000 0.004 0.000 0.794 111 A HN 0.210 nan 8.150 nan 0.000 0.465 112 L N -0.876 120.331 121.223 -0.026 0.000 2.693 112 L HA 0.312 4.655 4.340 0.004 0.000 0.235 112 L C -0.043 176.791 176.870 -0.060 0.000 1.127 112 L CA -0.195 54.629 54.840 -0.027 0.000 0.914 112 L CB 0.046 42.105 42.059 0.000 0.000 1.193 112 L HN 0.208 nan 8.230 nan 0.000 0.502 113 L N 0.982 122.150 121.223 -0.091 0.000 2.334 113 L HA 0.230 4.572 4.340 0.004 0.000 0.277 113 L C 0.673 177.402 176.870 -0.235 0.000 1.075 113 L CA -0.442 54.327 54.840 -0.118 0.000 0.804 113 L CB 1.451 43.463 42.059 -0.079 0.000 1.174 113 L HN 0.185 nan 8.230 nan 0.000 0.438 114 E N 1.913 121.995 120.200 -0.197 0.000 2.371 114 E HA 0.197 4.549 4.350 0.004 0.000 0.257 114 E C -0.787 175.655 176.600 -0.263 0.000 1.134 114 E CA -0.655 55.606 56.400 -0.233 0.000 0.919 114 E CB 0.844 30.480 29.700 -0.107 0.000 1.025 114 E HN 0.446 nan 8.360 nan 0.000 0.438 115 H N 0.000 119.066 119.070 -0.006 0.000 2.539 115 H HA 0.000 4.558 4.556 0.004 0.000 0.296 115 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 115 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 115 H HN 0.000 nan 8.280 nan 0.000 0.496