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 2j9d_1_L DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV QGGIVERYRG DATA SEQUENCE REYIVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALL 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 -0.000 0.000 0.244 -1 G C 0.000 174.908 174.900 0.013 0.000 0.946 -1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 0 S N 0.358 116.065 115.700 0.012 0.000 2.603 0 S HA 0.596 5.066 4.470 -0.000 0.000 0.268 0 S C 0.267 174.876 174.600 0.014 0.000 1.317 0 S CA -0.266 57.941 58.200 0.011 0.000 1.012 0 S CB 0.798 64.004 63.200 0.010 0.000 0.926 0 S HN 0.457 nan 8.310 nan 0.000 0.539 1 M N 2.531 122.139 119.600 0.013 0.000 2.404 1 M HA 0.500 4.980 4.480 -0.000 0.000 0.338 1 M C -0.359 175.948 176.300 0.012 0.000 1.150 1 M CA -0.518 54.791 55.300 0.015 0.000 1.016 1 M CB 1.184 33.793 32.600 0.015 0.000 1.672 1 M HN 0.424 nan 8.290 nan 0.000 0.448 2 K N 1.745 122.151 120.400 0.010 0.000 2.422 2 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 2 K C -0.846 175.757 176.600 0.005 0.000 0.933 2 K CA -0.690 55.601 56.287 0.007 0.000 0.798 2 K CB 2.817 35.319 32.500 0.003 0.000 1.238 2 K HN 0.543 nan 8.250 nan 0.000 0.428 3 K N 2.193 122.599 120.400 0.010 0.000 2.248 3 K HA 0.256 4.576 4.320 -0.000 0.000 0.281 3 K C -0.763 175.846 176.600 0.014 0.000 1.054 3 K CA -0.482 55.813 56.287 0.012 0.000 0.903 3 K CB 0.856 33.369 32.500 0.021 0.000 1.077 3 K HN 0.263 nan 8.250 nan 0.000 0.474 4 V N 5.235 125.144 119.914 -0.008 0.000 2.348 4 V HA 0.184 4.304 4.120 -0.000 0.000 0.270 4 V C -0.319 175.772 176.094 -0.006 0.000 1.037 4 V CA -0.536 61.752 62.300 -0.019 0.000 0.872 4 V CB 0.956 32.737 31.823 -0.070 0.000 1.002 4 V HN 0.773 nan 8.190 nan 0.000 0.464 5 E N 3.733 123.949 120.200 0.028 0.000 2.133 5 E HA 0.725 5.075 4.350 -0.000 0.000 0.274 5 E C -0.420 176.153 176.600 -0.045 0.000 0.930 5 E CA -0.548 55.876 56.400 0.041 0.000 0.770 5 E CB 2.204 32.001 29.700 0.163 0.000 1.104 5 E HN 0.748 nan 8.360 nan 0.000 0.403 6 A N 4.237 127.020 122.820 -0.062 0.000 2.330 6 A HA 0.505 4.825 4.320 -0.000 0.000 0.313 6 A C -0.682 176.852 177.584 -0.082 0.000 1.124 6 A CA -0.750 51.215 52.037 -0.120 0.000 0.774 6 A CB 0.675 19.616 19.000 -0.097 0.000 1.198 6 A HN 0.483 nan 8.150 nan 0.000 0.465 7 I N 4.663 125.163 120.570 -0.116 0.000 2.307 7 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 7 I C 0.105 176.186 176.117 -0.060 0.000 1.021 7 I CA -0.059 61.209 61.300 -0.053 0.000 1.224 7 I CB -0.031 37.959 38.000 -0.018 0.000 1.376 7 I HN 0.684 nan 8.210 nan 0.000 0.470 8 I N 3.218 123.766 120.570 -0.037 0.000 3.206 8 I HA 0.634 4.804 4.170 -0.000 0.000 0.313 8 I C 0.003 176.109 176.117 -0.019 0.000 1.103 8 I CA -1.408 59.871 61.300 -0.034 0.000 0.985 8 I CB 1.689 39.668 38.000 -0.034 0.000 1.240 8 I HN 0.311 nan 8.210 nan 0.000 0.464 9 R N 1.799 122.289 120.500 -0.017 0.000 2.537 9 R HA 0.195 4.535 4.340 -0.000 0.000 0.280 9 R C -1.819 174.476 176.300 -0.008 0.000 1.058 9 R CA -1.066 55.028 56.100 -0.010 0.000 1.057 9 R CB 0.181 30.475 30.300 -0.010 0.000 0.973 9 R HN 0.458 nan 8.270 nan 0.000 0.438 10 P HA -0.225 nan 4.420 nan 0.000 0.218 10 P C 0.758 178.056 177.300 -0.003 0.000 1.148 10 P CA 1.199 64.297 63.100 -0.003 0.000 0.822 10 P CB 0.153 31.852 31.700 -0.001 0.000 0.784 11 E N -0.356 119.842 120.200 -0.004 0.000 2.478 11 E HA -0.120 4.230 4.350 -0.000 0.000 0.198 11 E C 1.059 177.656 176.600 -0.004 0.000 1.046 11 E CA 0.926 57.324 56.400 -0.003 0.000 0.870 11 E CB -0.459 29.239 29.700 -0.003 0.000 0.818 11 E HN 0.180 nan 8.360 nan 0.000 0.527 12 K N 0.540 120.936 120.400 -0.006 0.000 2.374 12 K HA 0.112 4.432 4.320 -0.000 0.000 0.196 12 K C 1.832 178.428 176.600 -0.006 0.000 1.023 12 K CA -0.092 56.190 56.287 -0.007 0.000 1.103 12 K CB -0.024 32.469 32.500 -0.011 0.000 0.848 12 K HN 0.140 nan 8.250 nan 0.000 0.528 13 L N 1.851 123.071 121.223 -0.004 0.000 2.017 13 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 13 L C 1.814 178.684 176.870 0.001 0.000 1.073 13 L CA 1.996 56.835 54.840 -0.003 0.000 0.745 13 L CB -0.244 41.814 42.059 -0.001 0.000 0.894 13 L HN -0.018 nan 8.230 nan 0.000 0.432 14 E N -0.244 119.957 120.200 0.001 0.000 2.051 14 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 14 E C 2.216 178.819 176.600 0.004 0.000 0.991 14 E CA 1.583 57.985 56.400 0.003 0.000 0.799 14 E CB -0.656 29.045 29.700 0.002 0.000 0.748 14 E HN 0.539 nan 8.360 nan 0.000 0.449 15 I N 0.351 120.922 120.570 0.003 0.000 2.252 15 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 15 I C 2.131 178.251 176.117 0.006 0.000 1.102 15 I CA 0.789 62.091 61.300 0.004 0.000 1.385 15 I CB -0.249 37.751 38.000 0.001 0.000 1.064 15 I HN -0.137 nan 8.210 nan 0.000 0.414 16 V N 0.811 120.727 119.914 0.002 0.000 2.295 16 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 16 V C 2.616 178.718 176.094 0.013 0.000 1.049 16 V CA 2.039 64.340 62.300 0.003 0.000 1.024 16 V CB -0.841 30.978 31.823 -0.008 0.000 0.648 16 V HN 0.398 nan 8.190 nan 0.000 0.447 17 K N -0.006 120.401 120.400 0.013 0.000 2.063 17 K HA -0.273 4.047 4.320 -0.000 0.000 0.208 17 K C 2.275 178.891 176.600 0.027 0.000 1.048 17 K CA 1.868 58.167 56.287 0.021 0.000 0.928 17 K CB -0.099 32.410 32.500 0.015 0.000 0.713 17 K HN 0.266 nan 8.250 nan 0.000 0.442 18 K N 0.651 121.063 120.400 0.020 0.000 2.025 18 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 18 K C 1.768 178.385 176.600 0.027 0.000 1.049 18 K CA 1.596 57.895 56.287 0.020 0.000 0.933 18 K CB -0.436 32.071 32.500 0.013 0.000 0.714 18 K HN 0.159 nan 8.250 nan 0.000 0.438 19 A N 0.745 123.582 122.820 0.029 0.000 1.908 19 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 19 A C 2.261 179.886 177.584 0.069 0.000 1.181 19 A CA 1.739 53.799 52.037 0.038 0.000 0.627 19 A CB -0.780 18.237 19.000 0.029 0.000 0.818 19 A HN 0.337 nan 8.150 nan 0.000 0.445 20 L N -0.830 120.442 121.223 0.083 0.000 2.017 20 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 20 L C 2.973 179.939 176.870 0.160 0.000 1.073 20 L CA 1.617 56.554 54.840 0.161 0.000 0.745 20 L CB -0.461 41.670 42.059 0.120 0.000 0.894 20 L HN 0.523 nan 8.230 nan 0.000 0.432 21 S N -0.303 115.446 115.700 0.083 0.000 2.368 21 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 21 S C 1.627 176.231 174.600 0.008 0.000 1.030 21 S CA 1.719 59.944 58.200 0.041 0.000 0.999 21 S CB -0.262 62.954 63.200 0.026 0.000 0.844 21 S HN 0.398 nan 8.310 nan 0.000 0.459 22 D N 1.315 121.724 120.400 0.015 0.000 2.218 22 D HA 0.029 4.669 4.640 -0.000 0.000 0.204 22 D C 1.800 178.087 176.300 -0.021 0.000 0.976 22 D CA 1.196 55.195 54.000 -0.002 0.000 0.853 22 D CB -0.427 40.378 40.800 0.008 0.000 0.939 22 D HN 0.522 nan 8.370 nan 0.000 0.481 23 A N -0.602 122.214 122.820 -0.006 0.000 2.251 23 A HA 0.449 4.769 4.320 -0.000 0.000 0.209 23 A C 1.731 179.132 177.584 -0.304 0.000 1.187 23 A CA 0.969 52.970 52.037 -0.060 0.000 0.823 23 A CB -0.062 19.001 19.000 0.104 0.000 0.846 23 A HN 0.240 nan 8.150 nan 0.000 0.486 24 G N -2.152 106.489 108.800 -0.266 0.000 2.176 24 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.232 24 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.232 24 G C -0.083 174.569 174.900 -0.413 0.000 0.986 24 G CA 0.133 45.025 45.100 -0.347 0.000 0.643 24 G HN 0.491 nan 8.290 nan 0.000 0.522 25 Y N 0.745 121.044 120.300 -0.001 0.000 2.751 25 Y HA 0.497 5.047 4.550 -0.000 0.000 0.333 25 Y C 1.461 177.360 175.900 -0.000 0.000 1.122 25 Y CA -0.533 57.566 58.100 -0.000 0.000 1.367 25 Y CB 1.202 39.662 38.460 -0.001 0.000 1.242 25 Y HN -0.016 nan 8.280 nan 0.000 0.505 26 V N 1.167 121.136 119.914 0.091 0.000 3.125 26 V HA 0.095 4.215 4.120 -0.000 0.000 0.249 26 V C 1.509 177.637 176.094 0.057 0.000 1.113 26 V CA 0.709 63.043 62.300 0.056 0.000 1.106 26 V CB -0.048 31.786 31.823 0.020 0.000 0.768 26 V HN 0.822 nan 8.190 nan 0.000 0.468 27 G N 2.301 111.141 108.800 0.067 0.000 2.394 27 G HA2 0.548 4.508 3.960 -0.000 0.000 0.298 27 G HA3 0.548 4.508 3.960 -0.000 0.000 0.298 27 G C -0.435 174.496 174.900 0.052 0.000 1.087 27 G CA -0.135 44.996 45.100 0.051 0.000 1.035 27 G HN 0.417 nan 8.290 nan 0.000 0.420 28 M N 0.603 120.226 119.600 0.038 0.000 2.531 28 M HA 0.698 5.178 4.480 -0.000 0.000 0.286 28 M C -0.986 175.326 176.300 0.020 0.000 1.232 28 M CA -0.772 54.545 55.300 0.028 0.000 0.877 28 M CB 2.281 34.897 32.600 0.027 0.000 1.726 28 M HN 0.074 nan 8.290 nan 0.000 0.463 29 T N 1.754 116.317 114.554 0.016 0.000 2.807 29 T HA 0.699 5.049 4.350 -0.000 0.000 0.279 29 T C -0.944 173.763 174.700 0.012 0.000 0.993 29 T CA -0.597 61.511 62.100 0.014 0.000 0.970 29 T CB 1.786 70.662 68.868 0.014 0.000 0.950 29 T HN 0.531 nan 8.240 nan 0.000 0.441 30 V N 3.127 123.048 119.914 0.011 0.000 2.487 30 V HA 0.667 4.787 4.120 -0.000 0.000 0.298 30 V C -0.316 175.784 176.094 0.010 0.000 1.028 30 V CA -0.725 61.581 62.300 0.010 0.000 0.860 30 V CB 1.941 33.769 31.823 0.008 0.000 0.991 30 V HN 1.013 nan 8.190 nan 0.000 0.427 31 S N 3.059 118.766 115.700 0.011 0.000 2.542 31 S HA 0.555 5.025 4.470 -0.000 0.000 0.293 31 S C -0.896 173.711 174.600 0.011 0.000 1.089 31 S CA -1.009 57.198 58.200 0.012 0.000 0.961 31 S CB 2.019 65.228 63.200 0.015 0.000 1.062 31 S HN 0.722 nan 8.310 nan 0.000 0.483 32 E N 1.861 122.067 120.200 0.010 0.000 2.130 32 E HA 0.457 4.807 4.350 -0.000 0.000 0.284 32 E C -0.195 176.412 176.600 0.011 0.000 1.018 32 E CA -0.499 55.907 56.400 0.009 0.000 0.817 32 E CB 1.330 31.034 29.700 0.007 0.000 1.078 32 E HN 0.493 nan 8.360 nan 0.000 0.396 33 V N 0.168 120.090 119.914 0.014 0.000 3.164 33 V HA 0.635 4.755 4.120 -0.000 0.000 0.313 33 V C -0.698 175.406 176.094 0.016 0.000 1.188 33 V CA -1.041 61.269 62.300 0.017 0.000 1.058 33 V CB 2.119 33.958 31.823 0.026 0.000 1.110 33 V HN 0.463 nan 8.190 nan 0.000 0.453 34 K N 0.056 120.467 120.400 0.018 0.000 2.375 34 K HA 0.804 5.124 4.320 -0.000 0.000 0.249 34 K C -0.451 176.163 176.600 0.023 0.000 0.942 34 K CA -0.199 56.098 56.287 0.018 0.000 0.806 34 K CB 2.293 34.802 32.500 0.015 0.000 1.227 34 K HN 1.241 nan 8.250 nan 0.000 0.430 35 G N 1.108 109.922 108.800 0.023 0.000 2.612 35 G HA2 0.501 4.461 3.960 -0.000 0.000 0.298 35 G HA3 0.501 4.461 3.960 -0.000 0.000 0.298 35 G C -1.555 173.359 174.900 0.025 0.000 1.336 35 G CA -0.594 44.523 45.100 0.029 0.000 0.953 35 G HN 0.452 nan 8.290 nan 0.000 0.482 36 R N 0.467 120.984 120.500 0.028 0.000 2.562 36 R HA 0.714 5.054 4.340 -0.000 0.000 0.298 36 R C -0.037 176.280 176.300 0.028 0.000 0.961 36 R CA -0.250 55.864 56.100 0.024 0.000 0.881 36 R CB 1.733 32.046 30.300 0.022 0.000 1.159 36 R HN 0.719 nan 8.270 nan 0.000 0.450 37 G N 0.509 109.323 108.800 0.023 0.000 3.247 37 G HA2 0.299 4.259 3.960 -0.000 0.000 0.199 37 G HA3 0.299 4.259 3.960 -0.000 0.000 0.199 37 G C 0.275 175.186 174.900 0.019 0.000 1.172 37 G CA -0.016 45.098 45.100 0.023 0.000 0.844 37 G HN 0.443 nan 8.290 nan 0.000 0.619 38 V N -1.406 118.518 119.914 0.016 0.000 3.647 38 V HA 0.157 4.277 4.120 -0.000 0.000 0.279 38 V C 2.124 178.225 176.094 0.010 0.000 1.314 38 V CA 1.531 63.839 62.300 0.013 0.000 1.125 38 V CB -0.097 31.733 31.823 0.012 0.000 0.907 38 V HN 0.732 nan 8.190 nan 0.000 0.434 39 Q N 2.129 121.934 119.800 0.010 0.000 2.197 39 Q HA 0.028 4.368 4.340 -0.000 0.000 0.211 39 Q C 1.305 177.311 176.000 0.010 0.000 0.993 39 Q CA 1.968 57.776 55.803 0.008 0.000 0.883 39 Q CB -0.456 28.287 28.738 0.007 0.000 0.916 39 Q HN 1.096 nan 8.270 nan 0.000 0.418 40 G N -1.427 107.380 108.800 0.012 0.000 2.795 40 G HA2 0.201 4.161 3.960 -0.000 0.000 0.664 40 G HA3 0.201 4.161 3.960 -0.000 0.000 0.664 40 G C 0.037 174.946 174.900 0.015 0.000 1.381 40 G CA -0.398 44.711 45.100 0.014 0.000 0.853 40 G HN 1.267 nan 8.290 nan 0.000 0.545 41 G N -1.541 107.270 108.800 0.018 0.000 2.764 41 G HA2 0.557 4.517 3.960 -0.000 0.000 0.678 41 G HA3 0.557 4.517 3.960 -0.000 0.000 0.678 41 G C 0.030 174.943 174.900 0.022 0.000 1.341 41 G CA 0.676 45.787 45.100 0.019 0.000 0.836 41 G HN 3.315 nan 8.290 nan 0.000 0.632 42 I N -1.548 119.038 120.570 0.027 0.000 8.311 42 I HA 0.409 4.579 4.170 -0.000 0.000 0.126 42 I C 0.558 176.698 176.117 0.038 0.000 1.853 42 I CA 1.527 62.848 61.300 0.034 0.000 2.041 42 I CB -1.185 36.833 38.000 0.028 0.000 3.804 42 I HN 2.771 nan 8.210 nan 0.000 0.170 43 V N 0.909 120.855 119.914 0.053 0.000 6.349 43 V HA 0.366 4.486 4.120 -0.000 0.000 0.355 43 V C 0.414 176.557 176.094 0.082 0.000 0.459 43 V CA 1.806 64.151 62.300 0.075 0.000 1.047 43 V CB -2.188 29.669 31.823 0.058 0.000 1.089 43 V HN 2.372 nan 8.190 nan 0.000 0.648 44 E N 5.525 125.782 120.200 0.095 0.000 2.282 44 E HA 0.602 4.952 4.350 -0.000 0.000 0.247 44 E C 0.695 177.387 176.600 0.154 0.000 1.113 44 E CA -0.229 56.230 56.400 0.098 0.000 1.095 44 E CB 0.517 30.261 29.700 0.074 0.000 1.328 44 E HN 2.088 nan 8.360 nan 0.000 0.463 45 R N 0.235 120.838 120.500 0.170 0.000 2.478 45 R HA -0.089 4.251 4.340 -0.000 0.000 0.281 45 R C 0.025 176.476 176.300 0.252 0.000 0.939 45 R CA 0.426 56.666 56.100 0.235 0.000 1.120 45 R CB -0.439 29.933 30.300 0.121 0.000 0.885 45 R HN 0.658 nan 8.270 nan 0.000 0.415 46 Y N 3.301 123.704 120.300 0.171 0.000 2.239 46 Y HA 0.172 4.722 4.550 -0.000 0.000 0.293 46 Y C 0.952 176.898 175.900 0.075 0.000 1.126 46 Y CA 0.542 58.700 58.100 0.097 0.000 1.128 46 Y CB 0.590 39.092 38.460 0.070 0.000 1.066 46 Y HN 0.533 nan 8.280 nan 0.000 0.516 47 R N 0.102 120.542 120.500 -0.100 0.000 2.718 47 R HA 0.224 4.564 4.340 -0.000 0.000 0.307 47 R C -0.078 176.193 176.300 -0.049 0.000 1.244 47 R CA 0.337 56.313 56.100 -0.207 0.000 1.348 47 R CB 0.805 30.928 30.300 -0.296 0.000 1.304 47 R HN 0.560 nan 8.270 nan 0.000 0.663 48 G N 1.324 110.115 108.800 -0.015 0.000 2.198 48 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 48 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 48 G C 0.685 175.577 174.900 -0.013 0.000 1.042 48 G CA 0.133 45.226 45.100 -0.012 0.000 0.791 48 G HN 0.441 nan 8.290 nan 0.000 0.502 49 R N -0.323 120.177 120.500 0.000 0.000 2.316 49 R HA 0.213 4.553 4.340 -0.000 0.000 0.201 49 R C 0.362 176.475 176.300 -0.312 0.000 0.888 49 R CA 0.262 56.299 56.100 -0.105 0.000 1.041 49 R CB 0.460 30.757 30.300 -0.005 0.000 1.115 49 R HN 0.601 nan 8.270 nan 0.000 0.559 50 E N -0.069 119.995 120.200 -0.226 0.000 7.387 50 E HA -0.212 4.138 4.350 -0.000 0.000 0.318 50 E C -1.646 174.638 176.600 -0.526 0.000 0.824 50 E CA 0.736 56.996 56.400 -0.234 0.000 1.347 50 E CB -0.488 29.114 29.700 -0.162 0.000 0.927 50 E HN 0.192 nan 8.360 nan 0.000 0.269 51 Y N 1.626 121.946 120.300 0.033 0.000 2.576 51 Y HA 0.669 5.219 4.550 -0.000 0.000 0.346 51 Y C 0.304 176.216 175.900 0.021 0.000 1.018 51 Y CA -1.182 56.935 58.100 0.027 0.000 1.050 51 Y CB 1.374 39.853 38.460 0.031 0.000 1.280 51 Y HN 0.348 nan 8.280 nan 0.000 0.474 52 I N -0.109 120.571 120.570 0.184 0.000 2.605 52 I HA 0.299 4.469 4.170 -0.000 0.000 0.268 52 I C -1.693 174.472 176.117 0.079 0.000 1.265 52 I CA -1.099 60.256 61.300 0.092 0.000 1.049 52 I CB 0.190 38.217 38.000 0.046 0.000 1.329 52 I HN 0.174 nan 8.210 nan 0.000 0.494 53 V N 4.842 124.796 119.914 0.066 0.000 2.368 53 V HA 0.396 4.516 4.120 -0.000 0.000 0.266 53 V C 0.521 176.636 176.094 0.034 0.000 1.045 53 V CA -0.027 62.301 62.300 0.045 0.000 0.899 53 V CB 1.137 32.981 31.823 0.034 0.000 1.006 53 V HN 0.799 nan 8.190 nan 0.000 0.470 54 D N 3.703 124.120 120.400 0.029 0.000 2.433 54 D HA 0.100 4.740 4.640 -0.000 0.000 0.211 54 D C 0.259 176.571 176.300 0.021 0.000 1.114 54 D CA -0.005 54.009 54.000 0.024 0.000 0.837 54 D CB 0.412 41.225 40.800 0.022 0.000 0.984 54 D HN 0.420 nan 8.370 nan 0.000 0.505 55 L N 1.459 122.694 121.223 0.020 0.000 2.265 55 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 55 L C -0.258 176.622 176.870 0.015 0.000 1.033 55 L CA -0.675 54.175 54.840 0.018 0.000 0.814 55 L CB 1.761 43.831 42.059 0.017 0.000 1.203 55 L HN -0.192 nan 8.230 nan 0.000 0.423 56 I N 5.093 125.672 120.570 0.014 0.000 2.377 56 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 56 I C -2.091 174.032 176.117 0.010 0.000 0.987 56 I CA -2.276 59.030 61.300 0.011 0.000 1.185 56 I CB 1.790 39.796 38.000 0.011 0.000 1.341 56 I HN 0.281 nan 8.210 nan 0.000 0.455 57 P HA 0.016 nan 4.420 nan 0.000 0.260 57 P C -0.892 176.411 177.300 0.006 0.000 1.172 57 P CA 0.347 63.451 63.100 0.006 0.000 0.760 57 P CB 0.390 32.092 31.700 0.004 0.000 0.773 58 K N 1.578 121.982 120.400 0.008 0.000 2.439 58 K HA 0.625 4.945 4.320 -0.000 0.000 0.260 58 K C -1.050 175.554 176.600 0.006 0.000 1.032 58 K CA -0.992 55.298 56.287 0.006 0.000 0.882 58 K CB 1.801 34.306 32.500 0.009 0.000 1.420 58 K HN 0.023 nan 8.250 nan 0.000 0.455 59 V N 1.373 121.288 119.914 0.003 0.000 2.495 59 V HA 0.339 4.459 4.120 -0.000 0.000 0.298 59 V C -0.207 175.889 176.094 0.003 0.000 1.031 59 V CA -0.883 61.419 62.300 0.003 0.000 0.871 59 V CB 1.806 33.629 31.823 -0.000 0.000 0.988 59 V HN 0.559 nan 8.190 nan 0.000 0.432 60 K N 5.367 125.773 120.400 0.011 0.000 2.234 60 K HA 0.601 4.921 4.320 -0.000 0.000 0.277 60 K C -1.121 175.484 176.600 0.009 0.000 1.038 60 K CA -0.449 55.847 56.287 0.016 0.000 0.888 60 K CB 0.864 33.383 32.500 0.033 0.000 1.091 60 K HN 0.615 nan 8.250 nan 0.000 0.467 61 I N 3.722 124.292 120.570 0.000 0.000 2.377 61 I HA 0.214 4.384 4.170 -0.000 0.000 0.293 61 I C -0.338 175.779 176.117 0.001 0.000 0.987 61 I CA -0.581 60.718 61.300 -0.002 0.000 1.185 61 I CB 1.755 39.747 38.000 -0.014 0.000 1.341 61 I HN 0.568 nan 8.210 nan 0.000 0.455 62 E N 6.757 126.961 120.200 0.006 0.000 2.191 62 E HA 0.560 4.910 4.350 -0.000 0.000 0.263 62 E C -1.273 175.330 176.600 0.004 0.000 0.881 62 E CA -0.646 55.760 56.400 0.010 0.000 0.757 62 E CB 2.947 32.658 29.700 0.019 0.000 1.147 62 E HN 0.388 nan 8.360 nan 0.000 0.414 63 L N 3.549 124.767 121.223 -0.008 0.000 2.406 63 L HA 0.449 4.789 4.340 -0.000 0.000 0.272 63 L C -1.511 175.353 176.870 -0.011 0.000 0.980 63 L CA -0.891 53.943 54.840 -0.011 0.000 0.831 63 L CB 1.420 43.453 42.059 -0.043 0.000 1.253 63 L HN 0.310 nan 8.230 nan 0.000 0.406 64 V N 5.912 125.831 119.914 0.009 0.000 2.383 64 V HA 0.539 4.659 4.120 -0.000 0.000 0.275 64 V C 0.037 176.146 176.094 0.024 0.000 1.036 64 V CA -0.276 62.032 62.300 0.013 0.000 0.889 64 V CB 1.348 33.182 31.823 0.018 0.000 0.985 64 V HN 0.594 nan 8.190 nan 0.000 0.459 65 V N 2.265 122.188 119.914 0.016 0.000 3.160 65 V HA 0.647 4.767 4.120 -0.000 0.000 0.310 65 V C -0.303 175.813 176.094 0.035 0.000 1.181 65 V CA -1.494 60.830 62.300 0.039 0.000 1.047 65 V CB 1.932 33.759 31.823 0.006 0.000 1.068 65 V HN 0.691 nan 8.190 nan 0.000 0.441 66 K N 0.857 121.291 120.400 0.056 0.000 2.436 66 K HA 0.068 4.388 4.320 -0.000 0.000 0.275 66 K C 1.136 177.755 176.600 0.031 0.000 0.999 66 K CA 0.621 56.934 56.287 0.043 0.000 0.980 66 K CB 0.871 33.402 32.500 0.052 0.000 0.919 66 K HN 0.949 nan 8.250 nan 0.000 0.484 67 E N 2.939 123.152 120.200 0.022 0.000 2.097 67 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 67 E C 1.501 178.112 176.600 0.017 0.000 1.000 67 E CA 1.910 58.319 56.400 0.014 0.000 0.804 67 E CB 0.150 29.857 29.700 0.012 0.000 0.740 67 E HN 0.683 nan 8.360 nan 0.000 0.454 68 E N -0.181 120.035 120.200 0.026 0.000 2.267 68 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 68 E C 1.045 177.670 176.600 0.042 0.000 0.998 68 E CA 1.364 57.782 56.400 0.030 0.000 0.830 68 E CB -0.073 29.648 29.700 0.034 0.000 0.751 68 E HN 0.269 nan 8.360 nan 0.000 0.491 69 D N 0.604 121.037 120.400 0.054 0.000 2.350 69 D HA 0.029 4.669 4.640 -0.000 0.000 0.213 69 D C 1.924 178.212 176.300 -0.020 0.000 1.031 69 D CA 0.135 54.181 54.000 0.077 0.000 0.861 69 D CB 0.580 41.490 40.800 0.184 0.000 0.926 69 D HN 0.081 nan 8.370 nan 0.000 0.520 70 V N 1.368 121.264 119.914 -0.030 0.000 2.287 70 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 70 V C 1.884 177.941 176.094 -0.061 0.000 1.053 70 V CA 1.761 64.024 62.300 -0.062 0.000 1.027 70 V CB -0.296 31.507 31.823 -0.033 0.000 0.646 70 V HN 0.064 nan 8.190 nan 0.000 0.447 71 D N -0.132 120.251 120.400 -0.029 0.000 2.123 71 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 71 D C 2.061 178.346 176.300 -0.025 0.000 0.992 71 D CA 1.600 55.587 54.000 -0.022 0.000 0.833 71 D CB -0.475 40.322 40.800 -0.005 0.000 0.954 71 D HN 0.469 nan 8.370 nan 0.000 0.455 72 N N -0.009 118.685 118.700 -0.010 0.000 2.120 72 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 72 N C 1.661 177.140 175.510 -0.051 0.000 1.024 72 N CA 0.910 53.968 53.050 0.013 0.000 0.852 72 N CB -0.122 38.424 38.487 0.099 0.000 1.003 72 N HN -0.045 nan 8.380 nan 0.000 0.424 73 V N 0.890 120.692 119.914 -0.186 0.000 2.295 73 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 73 V C 2.258 178.259 176.094 -0.155 0.000 1.049 73 V CA 1.501 63.620 62.300 -0.302 0.000 1.024 73 V CB -0.496 31.049 31.823 -0.463 0.000 0.648 73 V HN 0.356 nan 8.190 nan 0.000 0.447 74 I N 0.068 120.570 120.570 -0.114 0.000 2.163 74 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 74 I C 2.324 178.406 176.117 -0.059 0.000 1.085 74 I CA 1.684 62.935 61.300 -0.081 0.000 1.347 74 I CB -0.512 37.450 38.000 -0.064 0.000 1.044 74 I HN 0.336 nan 8.210 nan 0.000 0.408 75 D N 0.975 121.350 120.400 -0.042 0.000 2.104 75 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 75 D C 2.236 178.525 176.300 -0.019 0.000 0.994 75 D CA 1.413 55.399 54.000 -0.023 0.000 0.830 75 D CB -0.267 40.528 40.800 -0.008 0.000 0.959 75 D HN 0.328 nan 8.370 nan 0.000 0.452 76 I N 0.658 121.219 120.570 -0.015 0.000 2.163 76 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 76 I C 2.408 178.515 176.117 -0.018 0.000 1.085 76 I CA 0.828 62.127 61.300 -0.002 0.000 1.347 76 I CB -0.162 37.852 38.000 0.023 0.000 1.044 76 I HN -0.033 nan 8.210 nan 0.000 0.408 77 I N -0.153 120.393 120.570 -0.040 0.000 2.179 77 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 77 I C 2.703 178.796 176.117 -0.041 0.000 1.088 77 I CA 1.212 62.485 61.300 -0.045 0.000 1.357 77 I CB -0.458 37.502 38.000 -0.067 0.000 1.051 77 I HN 0.363 nan 8.210 nan 0.000 0.409 78 C N 0.454 119.728 119.300 -0.043 0.000 2.413 78 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 78 C C 2.827 177.801 174.990 -0.026 0.000 1.236 78 C CA 1.257 60.252 59.018 -0.038 0.000 1.735 78 C CB -0.998 26.720 27.740 -0.038 0.000 2.031 78 C HN 0.535 nan 8.230 nan 0.000 0.474 79 E N 0.839 121.027 120.200 -0.019 0.000 2.058 79 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 79 E C 1.488 178.082 176.600 -0.010 0.000 0.997 79 E CA 1.747 58.141 56.400 -0.011 0.000 0.801 79 E CB -0.159 29.538 29.700 -0.005 0.000 0.746 79 E HN 0.710 nan 8.360 nan 0.000 0.450 80 N N -0.806 117.888 118.700 -0.010 0.000 2.415 80 N HA 0.059 4.799 4.740 -0.000 0.000 0.176 80 N C 1.150 176.653 175.510 -0.012 0.000 1.042 80 N CA 0.675 53.721 53.050 -0.008 0.000 0.902 80 N CB 0.380 38.865 38.487 -0.003 0.000 0.986 80 N HN 0.155 nan 8.380 nan 0.000 0.447 81 A N 1.147 123.955 122.820 -0.019 0.000 2.095 81 A HA 0.057 4.377 4.320 -0.000 0.000 0.212 81 A C 0.864 178.435 177.584 -0.022 0.000 1.162 81 A CA -0.118 51.905 52.037 -0.023 0.000 0.753 81 A CB -0.132 18.848 19.000 -0.034 0.000 0.840 81 A HN 0.276 nan 8.150 nan 0.000 0.468 82 R N 0.153 120.640 120.500 -0.021 0.000 2.594 82 R HA 0.345 4.685 4.340 -0.000 0.000 0.272 82 R C 0.434 176.726 176.300 -0.014 0.000 1.074 82 R CA 0.813 56.902 56.100 -0.019 0.000 1.105 82 R CB 0.109 30.398 30.300 -0.019 0.000 1.008 82 R HN 0.138 nan 8.270 nan 0.000 0.472 83 T N -2.314 112.232 114.554 -0.012 0.000 2.969 83 T HA 0.256 4.606 4.350 -0.000 0.000 0.258 83 T C 1.275 175.970 174.700 -0.008 0.000 0.962 83 T CA 0.203 62.297 62.100 -0.009 0.000 0.903 83 T CB 0.454 69.317 68.868 -0.008 0.000 1.177 83 T HN 0.932 nan 8.240 nan 0.000 0.511 84 G N 1.524 110.319 108.800 -0.009 0.000 2.176 84 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 84 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 84 G C -0.182 174.714 174.900 -0.006 0.000 0.979 84 G CA -0.000 45.096 45.100 -0.007 0.000 0.641 84 G HN 0.712 nan 8.290 nan 0.000 0.530 85 N N 1.338 120.034 118.700 -0.006 0.000 2.466 85 N HA 0.572 5.312 4.740 -0.000 0.000 0.294 85 N C -2.722 172.784 175.510 -0.005 0.000 1.129 85 N CA -1.774 51.273 53.050 -0.005 0.000 0.931 85 N CB 1.460 39.945 38.487 -0.003 0.000 1.193 85 N HN -0.022 nan 8.380 nan 0.000 0.500 86 P HA 0.061 nan 4.420 nan 0.000 0.264 86 P C 0.572 177.870 177.300 -0.003 0.000 1.183 86 P CA 0.643 63.741 63.100 -0.003 0.000 0.763 86 P CB 0.422 32.123 31.700 0.001 0.000 0.807 87 G N 2.356 111.153 108.800 -0.005 0.000 2.148 87 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.203 87 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.203 87 G C 0.780 175.672 174.900 -0.013 0.000 0.993 87 G CA 0.019 45.115 45.100 -0.006 0.000 0.661 87 G HN 0.435 nan 8.290 nan 0.000 0.518 88 D N 0.544 120.933 120.400 -0.019 0.000 2.219 88 D HA 0.365 5.005 4.640 -0.000 0.000 0.205 88 D C 1.773 178.049 176.300 -0.040 0.000 0.970 88 D CA 2.591 56.575 54.000 -0.026 0.000 0.851 88 D CB 0.036 40.820 40.800 -0.027 0.000 0.943 88 D HN 1.692 nan 8.370 nan 0.000 0.488 89 G N -0.693 108.078 108.800 -0.047 0.000 2.384 89 G HA2 0.007 3.967 3.960 -0.000 0.000 0.668 89 G HA3 0.007 3.967 3.960 -0.000 0.000 0.668 89 G C -1.277 173.551 174.900 -0.120 0.000 1.280 89 G CA -0.833 44.223 45.100 -0.073 0.000 0.992 89 G HN -0.028 nan 8.290 nan 0.000 0.512 90 K N -0.705 119.570 120.400 -0.208 0.000 2.477 90 K HA 0.718 5.038 4.320 -0.000 0.000 0.255 90 K C -0.800 175.467 176.600 -0.556 0.000 0.952 90 K CA -0.732 55.336 56.287 -0.366 0.000 0.826 90 K CB 2.585 34.804 32.500 -0.469 0.000 1.331 90 K HN 0.573 nan 8.250 nan 0.000 0.437 91 I N 2.087 122.325 120.570 -0.554 0.000 2.436 91 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 91 I C -1.001 174.808 176.117 -0.513 0.000 1.010 91 I CA -0.876 60.141 61.300 -0.471 0.000 1.098 91 I CB 0.913 38.781 38.000 -0.221 0.000 1.266 91 I HN 0.316 nan 8.210 nan 0.000 0.434 92 F N 5.250 125.189 119.950 -0.018 0.000 2.495 92 F HA 0.533 5.060 4.527 -0.000 0.000 0.327 92 F C -0.012 175.776 175.800 -0.020 0.000 1.103 92 F CA -1.107 56.883 58.000 -0.016 0.000 0.949 92 F CB 1.636 40.628 39.000 -0.013 0.000 1.142 92 F HN -0.046 nan 8.300 nan 0.000 0.457 93 V N 5.156 125.166 119.914 0.160 0.000 2.370 93 V HA 0.457 4.577 4.120 -0.000 0.000 0.283 93 V C -0.228 175.909 176.094 0.072 0.000 1.023 93 V CA -0.552 61.796 62.300 0.080 0.000 0.857 93 V CB 1.297 33.143 31.823 0.039 0.000 0.985 93 V HN 0.445 nan 8.190 nan 0.000 0.443 94 I N 6.847 127.449 120.570 0.053 0.000 2.465 94 I HA 0.465 4.635 4.170 -0.000 0.000 0.291 94 I C -2.410 173.718 176.117 0.019 0.000 1.014 94 I CA -2.723 58.596 61.300 0.031 0.000 1.093 94 I CB 2.191 40.208 38.000 0.028 0.000 1.267 94 I HN 0.381 nan 8.210 nan 0.000 0.431 95 P HA 0.143 nan 4.420 nan 0.000 0.271 95 P C -0.526 176.778 177.300 0.008 0.000 1.216 95 P CA -0.065 63.040 63.100 0.009 0.000 0.771 95 P CB 1.036 32.739 31.700 0.006 0.000 0.864 96 V N 4.315 124.234 119.914 0.008 0.000 2.378 96 V HA 0.145 4.264 4.120 -0.000 0.000 0.288 96 V C 1.288 177.387 176.094 0.007 0.000 1.016 96 V CA -0.115 62.190 62.300 0.008 0.000 0.840 96 V CB 1.162 32.991 31.823 0.010 0.000 0.994 96 V HN 0.523 nan 8.190 nan 0.000 0.431 97 E N 3.459 123.662 120.200 0.006 0.000 2.318 97 E HA 0.144 4.494 4.350 -0.000 0.000 0.193 97 E C 0.787 177.391 176.600 0.006 0.000 0.998 97 E CA 0.308 56.712 56.400 0.005 0.000 0.859 97 E CB 0.666 30.369 29.700 0.003 0.000 0.812 97 E HN 0.479 nan 8.360 nan 0.000 0.492 98 R N 0.207 120.711 120.500 0.007 0.000 2.594 98 R HA 0.352 4.692 4.340 -0.000 0.000 0.265 98 R C -2.000 174.305 176.300 0.008 0.000 1.070 98 R CA -0.394 55.710 56.100 0.007 0.000 0.909 98 R CB 2.021 32.324 30.300 0.006 0.000 1.243 98 R HN -0.144 nan 8.270 nan 0.000 0.455 99 V N 3.717 123.637 119.914 0.009 0.000 2.531 99 V HA 0.560 4.680 4.120 -0.000 0.000 0.301 99 V C -0.767 175.333 176.094 0.010 0.000 1.034 99 V CA -0.766 61.540 62.300 0.011 0.000 0.865 99 V CB 1.980 33.811 31.823 0.013 0.000 0.995 99 V HN 0.464 nan 8.190 nan 0.000 0.424 100 V N 4.196 124.115 119.914 0.009 0.000 2.577 100 V HA 0.502 4.622 4.120 -0.000 0.000 0.303 100 V C 0.043 176.142 176.094 0.008 0.000 1.042 100 V CA -0.860 61.445 62.300 0.008 0.000 0.872 100 V CB 1.984 33.810 31.823 0.006 0.000 0.998 100 V HN 0.890 nan 8.190 nan 0.000 0.423 101 R N 3.038 123.542 120.500 0.008 0.000 2.296 101 R HA 0.304 4.644 4.340 -0.000 0.000 0.323 101 R C 0.769 177.073 176.300 0.006 0.000 1.067 101 R CA -0.180 55.924 56.100 0.008 0.000 0.946 101 R CB 1.093 31.398 30.300 0.007 0.000 0.991 101 R HN 0.639 nan 8.270 nan 0.000 0.448 102 V N 5.306 125.224 119.914 0.006 0.000 2.324 102 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 102 V C 2.499 178.595 176.094 0.005 0.000 1.060 102 V CA 2.355 64.658 62.300 0.005 0.000 1.042 102 V CB -0.689 31.137 31.823 0.005 0.000 0.650 102 V HN 0.797 nan 8.190 nan 0.000 0.450 103 R N 0.370 120.872 120.500 0.005 0.000 2.083 103 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 103 R C 2.211 178.513 176.300 0.004 0.000 1.137 103 R CA 2.234 58.337 56.100 0.004 0.000 0.951 103 R CB -0.242 30.060 30.300 0.004 0.000 0.851 103 R HN 0.694 nan 8.270 nan 0.000 0.434 104 T N -3.610 110.946 114.554 0.004 0.000 2.975 104 T HA 0.272 4.622 4.350 -0.000 0.000 0.257 104 T C 0.429 175.132 174.700 0.004 0.000 1.003 104 T CA -0.026 62.076 62.100 0.004 0.000 0.932 104 T CB 0.336 69.206 68.868 0.004 0.000 1.087 104 T HN 0.277 nan 8.240 nan 0.000 0.512 105 K N 1.732 122.135 120.400 0.004 0.000 3.274 105 K HA -0.181 4.139 4.320 -0.000 0.000 0.300 105 K C 0.119 176.722 176.600 0.005 0.000 1.230 105 K CA 1.115 57.405 56.287 0.004 0.000 0.884 105 K CB -1.529 30.973 32.500 0.004 0.000 1.242 105 K HN 0.916 nan 8.250 nan 0.000 0.467 106 E N 1.504 121.706 120.200 0.005 0.000 2.390 106 E HA 0.210 4.559 4.350 -0.000 0.000 0.261 106 E C -0.302 176.302 176.600 0.006 0.000 1.076 106 E CA -0.270 56.133 56.400 0.005 0.000 0.905 106 E CB 0.861 30.564 29.700 0.005 0.000 0.984 106 E HN 0.176 nan 8.360 nan 0.000 0.427 107 E N 0.508 120.712 120.200 0.006 0.000 2.355 107 E HA 0.506 4.856 4.350 -0.000 0.000 0.261 107 E C 0.264 176.869 176.600 0.009 0.000 0.943 107 E CA -0.626 55.779 56.400 0.007 0.000 0.806 107 E CB 1.633 31.337 29.700 0.007 0.000 1.286 107 E HN 0.841 nan 8.360 nan 0.000 0.424 108 G N 1.388 110.194 108.800 0.010 0.000 2.569 108 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.259 108 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.259 108 G C 0.647 175.556 174.900 0.014 0.000 1.263 108 G CA 0.625 45.732 45.100 0.011 0.000 0.928 108 G HN 0.682 nan 8.290 nan 0.000 0.572 109 K N 0.100 120.509 120.400 0.015 0.000 2.209 109 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 109 K C 1.936 178.544 176.600 0.015 0.000 1.048 109 K CA 2.164 58.461 56.287 0.017 0.000 0.940 109 K CB -0.132 32.379 32.500 0.018 0.000 0.729 109 K HN 0.407 nan 8.250 nan 0.000 0.451 110 E N 1.493 121.699 120.200 0.011 0.000 2.118 110 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 110 E C 2.044 178.649 176.600 0.010 0.000 0.992 110 E CA 1.573 57.978 56.400 0.009 0.000 0.804 110 E CB -0.373 29.331 29.700 0.007 0.000 0.741 110 E HN 0.520 nan 8.360 nan 0.000 0.458 111 A N 0.003 122.829 122.820 0.011 0.000 2.070 111 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 111 A C 1.806 179.399 177.584 0.014 0.000 1.159 111 A CA 0.945 52.989 52.037 0.012 0.000 0.656 111 A CB -0.219 18.788 19.000 0.012 0.000 0.800 111 A HN 0.235 nan 8.150 nan 0.000 0.453 112 L N -0.516 120.718 121.223 0.018 0.000 2.728 112 L HA 0.271 4.611 4.340 -0.000 0.000 0.238 112 L C 0.205 177.087 176.870 0.021 0.000 1.143 112 L CA -0.366 54.488 54.840 0.024 0.000 0.937 112 L CB -0.085 41.994 42.059 0.033 0.000 1.225 112 L HN 0.269 nan 8.230 nan 0.000 0.507 113 L N 0.000 121.231 121.223 0.013 0.000 2.949 113 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 113 L CA 0.000 54.844 54.840 0.007 0.000 0.813 113 L CB 0.000 42.061 42.059 0.003 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502