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 2i5r_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRRVEKVIIV EGRSDKQKVA AVLNEPVVIV CTNGTISDAR LEELADELEG DATA SEQUENCE YDVYLLADAD EAGEKLRRQF RRMFPEAEHL YIDRAYREVA AAPIWHLAQV DATA SEQUENCE LLRARFDVRI ESLMRGR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 R N 1.104 121.617 120.500 0.021 0.000 2.539 2 R HA 0.861 5.202 4.340 0.001 0.000 0.275 2 R C 0.472 176.789 176.300 0.029 0.000 1.077 2 R CA 0.514 56.627 56.100 0.022 0.000 1.097 2 R CB -0.667 29.647 30.300 0.023 0.000 1.018 2 R HN 2.138 nan 8.270 nan 0.000 0.483 3 R N 0.753 121.267 120.500 0.024 0.000 2.679 3 R HA 0.452 4.792 4.340 0.001 0.000 0.268 3 R C 0.067 176.398 176.300 0.052 0.000 1.044 3 R CA 0.306 56.423 56.100 0.028 0.000 1.105 3 R CB 0.081 30.384 30.300 0.006 0.000 0.989 3 R HN 0.813 nan 8.270 nan 0.000 0.447 4 V N 2.988 122.953 119.914 0.084 0.000 2.348 4 V HA 0.247 4.368 4.120 0.001 0.000 0.270 4 V C 0.704 176.921 176.094 0.205 0.000 1.037 4 V CA 0.217 62.610 62.300 0.155 0.000 0.872 4 V CB 0.902 32.841 31.823 0.193 0.000 1.002 4 V HN 1.072 nan 8.190 nan 0.000 0.464 5 E N 3.048 123.362 120.200 0.189 0.000 2.715 5 E HA 0.300 4.651 4.350 0.001 0.000 0.224 5 E C -0.198 176.593 176.600 0.317 0.000 0.962 5 E CA -0.512 55.979 56.400 0.151 0.000 1.145 5 E CB 0.716 30.411 29.700 -0.009 0.000 1.083 5 E HN 0.578 nan 8.360 nan 0.000 0.506 6 K N 1.140 121.745 120.400 0.342 0.000 2.259 6 K HA 0.623 4.943 4.320 0.001 0.000 0.249 6 K C -1.086 175.719 176.600 0.341 0.000 0.942 6 K CA -0.897 55.607 56.287 0.362 0.000 0.816 6 K CB 3.141 35.824 32.500 0.304 0.000 1.155 6 K HN -0.151 nan 8.250 nan 0.000 0.428 7 V N 3.618 123.741 119.914 0.348 0.000 2.638 7 V HA 0.456 4.576 4.120 0.001 0.000 0.306 7 V C -0.672 175.583 176.094 0.267 0.000 1.052 7 V CA -0.819 61.597 62.300 0.193 0.000 0.885 7 V CB 1.728 33.588 31.823 0.061 0.000 0.999 7 V HN 0.648 nan 8.190 nan 0.000 0.424 8 I N 5.238 125.886 120.570 0.130 0.000 2.378 8 I HA 0.507 4.678 4.170 0.001 0.000 0.291 8 I C -0.618 175.495 176.117 -0.006 0.000 0.992 8 I CA -0.441 60.894 61.300 0.058 0.000 1.154 8 I CB 1.879 39.813 38.000 -0.109 0.000 1.315 8 I HN 0.430 nan 8.210 nan 0.000 0.448 9 I N 7.173 127.726 120.570 -0.029 0.000 2.336 9 I HA 0.390 4.561 4.170 0.001 0.000 0.292 9 I C 0.011 176.047 176.117 -0.135 0.000 0.991 9 I CA -0.672 60.592 61.300 -0.060 0.000 1.227 9 I CB 1.439 39.413 38.000 -0.043 0.000 1.366 9 I HN 0.331 nan 8.210 nan 0.000 0.466 10 V N 2.087 121.937 119.914 -0.107 0.000 3.158 10 V HA 0.500 4.620 4.120 0.001 0.000 0.315 10 V C 0.406 176.444 176.094 -0.093 0.000 1.148 10 V CA -0.515 61.713 62.300 -0.119 0.000 1.042 10 V CB 1.997 33.757 31.823 -0.105 0.000 1.101 10 V HN 0.822 nan 8.190 nan 0.000 0.448 11 E N 0.668 120.817 120.200 -0.086 0.000 2.166 11 E HA 0.333 4.683 4.350 0.001 0.000 0.192 11 E C 0.811 177.388 176.600 -0.038 0.000 0.967 11 E CA 0.781 57.146 56.400 -0.060 0.000 0.840 11 E CB 0.559 30.223 29.700 -0.059 0.000 0.795 11 E HN 1.028 nan 8.360 nan 0.000 0.470 12 G N -0.628 108.148 108.800 -0.041 0.000 2.605 12 G HA2 0.210 4.171 3.960 0.001 0.000 0.296 12 G HA3 0.210 4.171 3.960 0.001 0.000 0.296 12 G C -0.152 174.727 174.900 -0.035 0.000 1.304 12 G CA -0.569 44.513 45.100 -0.031 0.000 0.941 12 G HN 0.014 nan 8.290 nan 0.000 0.475 13 R N -0.025 120.458 120.500 -0.028 0.000 2.091 13 R HA -0.096 4.245 4.340 0.001 0.000 0.238 13 R C 2.255 178.533 176.300 -0.036 0.000 1.136 13 R CA 2.113 58.195 56.100 -0.029 0.000 0.959 13 R CB -0.290 29.997 30.300 -0.023 0.000 0.856 13 R HN 0.447 nan 8.270 nan 0.000 0.437 14 S N 0.844 116.523 115.700 -0.035 0.000 2.423 14 S HA -0.094 4.376 4.470 0.001 0.000 0.231 14 S C 1.101 175.670 174.600 -0.053 0.000 1.014 14 S CA 1.222 59.398 58.200 -0.040 0.000 0.965 14 S CB -0.154 63.025 63.200 -0.035 0.000 0.785 14 S HN 0.419 nan 8.310 nan 0.000 0.495 15 D N 1.501 121.868 120.400 -0.055 0.000 2.097 15 D HA -0.093 4.548 4.640 0.001 0.000 0.197 15 D C 1.976 178.227 176.300 -0.081 0.000 0.984 15 D CA 0.828 54.785 54.000 -0.071 0.000 0.826 15 D CB -0.244 40.513 40.800 -0.071 0.000 0.973 15 D HN 0.223 nan 8.370 nan 0.000 0.460 16 K N 1.169 121.527 120.400 -0.070 0.000 2.057 16 K HA -0.173 4.148 4.320 0.001 0.000 0.207 16 K C 1.949 178.507 176.600 -0.070 0.000 1.049 16 K CA 1.184 57.428 56.287 -0.071 0.000 0.931 16 K CB -0.113 32.354 32.500 -0.054 0.000 0.714 16 K HN 0.205 nan 8.250 nan 0.000 0.440 17 Q N 0.267 120.031 119.800 -0.060 0.000 2.084 17 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 17 Q C 2.231 178.190 176.000 -0.068 0.000 0.978 17 Q CA 1.747 57.516 55.803 -0.056 0.000 0.844 17 Q CB -0.063 28.648 28.738 -0.046 0.000 0.898 17 Q HN 0.267 nan 8.270 nan 0.000 0.426 18 K N 0.137 120.489 120.400 -0.080 0.000 2.062 18 K HA -0.099 4.221 4.320 0.001 0.000 0.205 18 K C 1.968 178.500 176.600 -0.113 0.000 1.051 18 K CA 0.805 57.035 56.287 -0.096 0.000 0.941 18 K CB 0.162 32.597 32.500 -0.109 0.000 0.719 18 K HN 0.004 nan 8.250 nan 0.000 0.440 19 V N 1.212 121.051 119.914 -0.126 0.000 2.295 19 V HA -0.241 3.880 4.120 0.001 0.000 0.246 19 V C 2.340 178.352 176.094 -0.138 0.000 1.049 19 V CA 2.011 64.215 62.300 -0.160 0.000 1.024 19 V CB -0.645 31.067 31.823 -0.185 0.000 0.648 19 V HN 0.451 nan 8.190 nan 0.000 0.447 20 A N -0.031 122.726 122.820 -0.104 0.000 1.978 20 A HA -0.120 4.201 4.320 0.001 0.000 0.220 20 A C 2.323 179.867 177.584 -0.065 0.000 1.170 20 A CA 2.009 54.000 52.037 -0.077 0.000 0.636 20 A CB -0.636 18.329 19.000 -0.057 0.000 0.810 20 A HN 0.597 nan 8.150 nan 0.000 0.448 21 A N -1.039 121.740 122.820 -0.068 0.000 2.119 21 A HA 0.187 4.507 4.320 0.001 0.000 0.217 21 A C 2.128 179.679 177.584 -0.055 0.000 1.153 21 A CA 1.472 53.477 52.037 -0.054 0.000 0.692 21 A CB -0.476 18.492 19.000 -0.053 0.000 0.799 21 A HN 0.905 nan 8.150 nan 0.000 0.458 22 V N -0.643 119.225 119.914 -0.076 0.000 3.125 22 V HA 0.282 4.402 4.120 0.001 0.000 0.249 22 V C 0.771 176.828 176.094 -0.061 0.000 1.113 22 V CA 0.131 62.388 62.300 -0.071 0.000 1.106 22 V CB -0.287 31.477 31.823 -0.099 0.000 0.768 22 V HN 0.403 nan 8.190 nan 0.000 0.468 23 L N 1.744 122.920 121.223 -0.077 0.000 2.461 23 L HA 0.204 4.545 4.340 0.001 0.000 0.272 23 L C 0.698 177.563 176.870 -0.009 0.000 1.197 23 L CA 0.478 55.287 54.840 -0.052 0.000 0.836 23 L CB 0.164 42.181 42.059 -0.070 0.000 1.105 23 L HN 0.272 nan 8.230 nan 0.000 0.477 24 N N 1.124 119.836 118.700 0.021 0.000 2.433 24 N HA 0.113 4.854 4.740 0.001 0.000 0.270 24 N C -1.123 174.412 175.510 0.041 0.000 1.354 24 N CA -0.298 52.767 53.050 0.026 0.000 0.889 24 N CB 0.566 39.066 38.487 0.022 0.000 1.285 24 N HN 0.725 nan 8.380 nan 0.000 0.503 25 E N -1.045 119.191 120.200 0.060 0.000 2.413 25 E HA 0.518 4.868 4.350 0.001 0.000 0.277 25 E C -2.910 173.736 176.600 0.076 0.000 0.958 25 E CA -2.011 54.431 56.400 0.069 0.000 0.779 25 E CB 1.476 31.227 29.700 0.086 0.000 1.278 25 E HN -0.075 nan 8.360 nan 0.000 0.456 26 P HA 0.155 nan 4.420 nan 0.000 0.276 26 P C -0.782 176.581 177.300 0.104 0.000 1.253 26 P CA -0.272 62.871 63.100 0.071 0.000 0.766 26 P CB 0.826 32.565 31.700 0.065 0.000 0.845 27 V N 4.307 124.276 119.914 0.092 0.000 2.760 27 V HA 0.187 4.308 4.120 0.001 0.000 0.309 27 V C 0.215 176.344 176.094 0.058 0.000 1.077 27 V CA -0.939 61.433 62.300 0.120 0.000 0.910 27 V CB 2.579 34.486 31.823 0.140 0.000 1.008 27 V HN 0.242 nan 8.190 nan 0.000 0.424 28 V N 5.780 125.722 119.914 0.046 0.000 2.488 28 V HA 0.379 4.500 4.120 0.001 0.000 0.277 28 V C -0.054 176.030 176.094 -0.016 0.000 1.046 28 V CA 0.086 62.375 62.300 -0.018 0.000 0.986 28 V CB 1.121 32.878 31.823 -0.110 0.000 0.989 28 V HN 0.629 nan 8.190 nan 0.000 0.475 29 I N 5.622 126.176 120.570 -0.028 0.000 2.389 29 I HA 0.422 4.592 4.170 0.001 0.000 0.288 29 I C -0.459 175.639 176.117 -0.032 0.000 0.999 29 I CA -0.614 60.665 61.300 -0.036 0.000 1.129 29 I CB 1.886 39.853 38.000 -0.055 0.000 1.288 29 I HN 0.256 nan 8.210 nan 0.000 0.444 30 V N 5.369 125.270 119.914 -0.022 0.000 2.435 30 V HA 0.327 4.448 4.120 0.001 0.000 0.290 30 V C -0.257 175.830 176.094 -0.012 0.000 1.030 30 V CA -0.505 61.789 62.300 -0.009 0.000 0.881 30 V CB 1.618 33.453 31.823 0.019 0.000 0.983 30 V HN 0.795 nan 8.190 nan 0.000 0.445 31 C N 3.357 122.651 119.300 -0.011 0.000 2.303 31 C HA 0.423 4.884 4.460 0.001 0.000 0.326 31 C C 1.778 176.770 174.990 0.004 0.000 1.285 31 C CA -0.062 58.947 59.018 -0.015 0.000 1.675 31 C CB 0.924 28.652 27.740 -0.020 0.000 2.289 31 C HN 1.026 nan 8.230 nan 0.000 0.512 32 T N -1.013 113.545 114.554 0.007 0.000 3.067 32 T HA -0.019 4.332 4.350 0.001 0.000 0.257 32 T C 0.666 175.379 174.700 0.021 0.000 1.105 32 T CA 0.371 62.490 62.100 0.033 0.000 1.104 32 T CB -0.309 68.592 68.868 0.056 0.000 0.925 32 T HN 0.744 nan 8.240 nan 0.000 0.498 33 N N 2.163 120.866 118.700 0.005 0.000 2.727 33 N HA -0.139 4.602 4.740 0.001 0.000 0.251 33 N C 0.794 176.309 175.510 0.009 0.000 1.040 33 N CA 1.170 54.221 53.050 0.003 0.000 0.712 33 N CB -1.683 36.806 38.487 0.004 0.000 0.912 33 N HN 1.119 nan 8.380 nan 0.000 0.545 34 G N -1.013 107.790 108.800 0.006 0.000 2.488 34 G HA2 -0.286 3.675 3.960 0.001 0.000 0.237 34 G HA3 -0.286 3.675 3.960 0.001 0.000 0.237 34 G C 0.059 174.977 174.900 0.031 0.000 1.209 34 G CA 0.545 45.652 45.100 0.013 0.000 0.929 34 G HN 1.127 nan 8.290 nan 0.000 0.578 35 T N -0.228 114.348 114.554 0.038 0.000 2.868 35 T HA 0.622 4.973 4.350 0.001 0.000 0.292 35 T C 0.630 175.366 174.700 0.061 0.000 1.028 35 T CA 0.544 62.679 62.100 0.058 0.000 1.059 35 T CB 1.129 70.027 68.868 0.051 0.000 0.991 35 T HN 1.796 nan 8.240 nan 0.000 0.531 36 I N -1.678 118.940 120.570 0.079 0.000 2.969 36 I HA 0.653 4.824 4.170 0.001 0.000 0.307 36 I C 0.034 176.178 176.117 0.045 0.000 1.149 36 I CA -1.359 59.979 61.300 0.063 0.000 1.008 36 I CB 2.303 40.353 38.000 0.083 0.000 1.232 36 I HN 0.820 nan 8.210 nan 0.000 0.435 37 S N 1.342 117.056 115.700 0.023 0.000 2.584 37 S HA 0.136 4.607 4.470 0.001 0.000 0.270 37 S C 0.429 175.024 174.600 -0.009 0.000 1.346 37 S CA -0.125 58.080 58.200 0.008 0.000 1.018 37 S CB 0.954 64.154 63.200 -0.001 0.000 0.899 37 S HN 0.721 nan 8.310 nan 0.000 0.542 38 D N 1.744 122.134 120.400 -0.017 0.000 2.123 38 D HA -0.068 4.573 4.640 0.001 0.000 0.196 38 D C 2.221 178.484 176.300 -0.062 0.000 0.992 38 D CA 1.816 55.791 54.000 -0.042 0.000 0.833 38 D CB -0.925 39.855 40.800 -0.033 0.000 0.954 38 D HN 0.725 nan 8.370 nan 0.000 0.455 39 A N 0.963 123.756 122.820 -0.045 0.000 1.908 39 A HA -0.215 4.106 4.320 0.001 0.000 0.218 39 A C 2.183 179.731 177.584 -0.060 0.000 1.181 39 A CA 1.927 53.934 52.037 -0.051 0.000 0.627 39 A CB -0.430 18.549 19.000 -0.035 0.000 0.818 39 A HN 0.095 nan 8.150 nan 0.000 0.445 40 R N -0.396 120.077 120.500 -0.045 0.000 2.081 40 R HA -0.078 4.263 4.340 0.001 0.000 0.235 40 R C 1.839 178.096 176.300 -0.072 0.000 1.131 40 R CA 1.701 57.777 56.100 -0.040 0.000 0.960 40 R CB -0.936 29.358 30.300 -0.010 0.000 0.856 40 R HN 0.411 nan 8.270 nan 0.000 0.436 41 L N 0.906 122.068 121.223 -0.102 0.000 2.046 41 L HA -0.064 4.277 4.340 0.001 0.000 0.208 41 L C 1.707 178.410 176.870 -0.279 0.000 1.077 41 L CA 1.904 56.621 54.840 -0.205 0.000 0.747 41 L CB -0.619 41.276 42.059 -0.273 0.000 0.896 41 L HN 0.201 nan 8.230 nan 0.000 0.432 42 E N -0.194 119.876 120.200 -0.218 0.000 2.110 42 E HA -0.279 4.072 4.350 0.001 0.000 0.193 42 E C 2.029 178.502 176.600 -0.211 0.000 0.988 42 E CA 1.366 57.628 56.400 -0.231 0.000 0.804 42 E CB -0.154 29.455 29.700 -0.152 0.000 0.745 42 E HN 0.705 nan 8.360 nan 0.000 0.458 43 E N 0.825 120.937 120.200 -0.147 0.000 2.051 43 E HA -0.163 4.188 4.350 0.001 0.000 0.192 43 E C 2.334 178.861 176.600 -0.122 0.000 0.991 43 E CA 0.654 56.989 56.400 -0.109 0.000 0.799 43 E CB -0.053 29.605 29.700 -0.070 0.000 0.748 43 E HN 0.161 nan 8.360 nan 0.000 0.449 44 L N 0.461 121.604 121.223 -0.134 0.000 2.017 44 L HA -0.184 4.157 4.340 0.001 0.000 0.208 44 L C 2.720 179.472 176.870 -0.196 0.000 1.073 44 L CA 1.182 55.960 54.840 -0.104 0.000 0.745 44 L CB -0.483 41.556 42.059 -0.033 0.000 0.894 44 L HN 0.246 nan 8.230 nan 0.000 0.432 45 A N -0.267 122.268 122.820 -0.474 0.000 1.940 45 A HA -0.251 4.070 4.320 0.001 0.000 0.219 45 A C 1.903 179.282 177.584 -0.342 0.000 1.176 45 A CA 2.101 53.654 52.037 -0.806 0.000 0.631 45 A CB -0.525 17.710 19.000 -1.275 0.000 0.814 45 A HN 0.386 nan 8.150 nan 0.000 0.446 46 D N -0.780 119.485 120.400 -0.225 0.000 2.117 46 D HA -0.131 4.509 4.640 0.001 0.000 0.198 46 D C 1.882 178.158 176.300 -0.040 0.000 0.982 46 D CA 1.377 55.311 54.000 -0.110 0.000 0.828 46 D CB -0.382 40.362 40.800 -0.093 0.000 0.967 46 D HN 0.705 nan 8.370 nan 0.000 0.464 47 E N 0.073 120.250 120.200 -0.039 0.000 2.153 47 E HA -0.084 4.267 4.350 0.001 0.000 0.194 47 E C 1.494 178.134 176.600 0.067 0.000 0.988 47 E CA 0.466 56.870 56.400 0.007 0.000 0.811 47 E CB 0.098 29.788 29.700 -0.017 0.000 0.746 47 E HN 0.246 nan 8.360 nan 0.000 0.466 48 L N 0.988 122.258 121.223 0.079 0.000 2.653 48 L HA 0.194 4.534 4.340 0.001 0.000 0.231 48 L C 0.678 177.743 176.870 0.325 0.000 1.153 48 L CA -0.271 54.691 54.840 0.204 0.000 0.933 48 L CB 0.014 42.195 42.059 0.204 0.000 1.175 48 L HN 0.070 nan 8.230 nan 0.000 0.473 49 E N 1.086 121.404 120.200 0.196 0.000 2.480 49 E HA 0.139 4.490 4.350 0.001 0.000 0.258 49 E C 1.152 177.839 176.600 0.146 0.000 0.984 49 E CA 0.906 57.393 56.400 0.146 0.000 0.930 49 E CB 0.395 30.134 29.700 0.066 0.000 0.936 49 E HN 0.353 nan 8.360 nan 0.000 0.466 50 G N 3.354 112.210 108.800 0.094 0.000 2.194 50 G HA2 -0.291 3.670 3.960 0.001 0.000 0.236 50 G HA3 -0.291 3.670 3.960 0.001 0.000 0.236 50 G C -0.428 174.395 174.900 -0.128 0.000 0.987 50 G CA 0.167 45.246 45.100 -0.035 0.000 0.635 50 G HN 0.548 nan 8.290 nan 0.000 0.520 51 Y N 1.279 121.615 120.300 0.060 0.000 2.376 51 Y HA 0.536 5.086 4.550 0.001 0.000 0.325 51 Y C 0.215 176.141 175.900 0.044 0.000 1.199 51 Y CA -0.668 57.471 58.100 0.064 0.000 1.206 51 Y CB 0.923 39.437 38.460 0.091 0.000 1.229 51 Y HN -0.025 nan 8.280 nan 0.000 0.480 52 D N 1.871 122.392 120.400 0.201 0.000 2.336 52 D HA 0.267 4.908 4.640 0.001 0.000 0.249 52 D C -0.885 175.446 176.300 0.052 0.000 1.213 52 D CA 0.118 54.154 54.000 0.060 0.000 0.870 52 D CB 0.890 41.749 40.800 0.098 0.000 1.076 52 D HN 0.101 nan 8.370 nan 0.000 0.483 53 V N 3.572 123.390 119.914 -0.160 0.000 2.483 53 V HA 0.382 4.503 4.120 0.001 0.000 0.295 53 V C -0.595 175.249 176.094 -0.417 0.000 1.035 53 V CA -0.708 61.522 62.300 -0.115 0.000 0.896 53 V CB 0.814 32.598 31.823 -0.066 0.000 0.986 53 V HN 0.359 nan 8.190 nan 0.000 0.447 54 Y N 3.991 124.287 120.300 -0.007 0.000 2.462 54 Y HA 0.666 5.216 4.550 0.001 0.000 0.346 54 Y C -0.379 175.411 175.900 -0.183 0.000 0.976 54 Y CA -0.909 57.154 58.100 -0.061 0.000 1.044 54 Y CB 2.052 40.545 38.460 0.056 0.000 1.230 54 Y HN 0.503 nan 8.280 nan 0.000 0.455 55 L N 4.881 125.978 121.223 -0.211 0.000 2.280 55 L HA 0.565 4.905 4.340 0.001 0.000 0.287 55 L C -1.508 175.121 176.870 -0.401 0.000 1.023 55 L CA -0.703 53.867 54.840 -0.452 0.000 0.819 55 L CB 1.024 42.538 42.059 -0.909 0.000 1.212 55 L HN 0.622 nan 8.230 nan 0.000 0.420 56 L N 5.909 126.950 121.223 -0.303 0.000 2.445 56 L HA 0.777 5.118 4.340 0.001 0.000 0.252 56 L C -0.027 176.703 176.870 -0.233 0.000 1.105 56 L CA -0.063 54.620 54.840 -0.262 0.000 0.943 56 L CB 0.565 42.500 42.059 -0.207 0.000 1.277 56 L HN 0.726 nan 8.230 nan 0.000 0.465 57 A N 1.976 124.639 122.820 -0.261 0.000 2.259 57 A HA 0.589 4.910 4.320 0.001 0.000 0.278 57 A C -0.248 177.279 177.584 -0.094 0.000 1.107 57 A CA -0.538 51.390 52.037 -0.182 0.000 0.828 57 A CB 0.278 19.163 19.000 -0.192 0.000 1.111 57 A HN 0.606 nan 8.150 nan 0.000 0.498 58 D N -0.317 120.050 120.400 -0.055 0.000 2.348 58 D HA 0.444 5.085 4.640 0.001 0.000 0.249 58 D C 0.162 176.475 176.300 0.021 0.000 1.110 58 D CA 0.358 54.352 54.000 -0.010 0.000 0.967 58 D CB 1.151 41.945 40.800 -0.009 0.000 1.139 58 D HN 0.537 nan 8.370 nan 0.000 0.466 59 A N 1.372 124.219 122.820 0.045 0.000 3.118 59 A HA 0.314 4.635 4.320 0.001 0.000 0.256 59 A C -0.503 177.102 177.584 0.035 0.000 1.667 59 A CA -0.348 51.723 52.037 0.057 0.000 1.338 59 A CB -0.812 18.226 19.000 0.063 0.000 1.127 59 A HN 0.477 nan 8.150 nan 0.000 0.634 60 D N -2.188 118.230 120.400 0.029 0.000 2.636 60 D HA 0.206 4.847 4.640 0.001 0.000 0.275 60 D C 0.679 176.993 176.300 0.024 0.000 1.130 60 D CA -0.592 53.421 54.000 0.021 0.000 1.031 60 D CB 0.283 41.091 40.800 0.014 0.000 1.451 60 D HN 0.079 nan 8.370 nan 0.000 0.505 61 E N -0.288 119.924 120.200 0.021 0.000 2.085 61 E HA -0.220 4.131 4.350 0.001 0.000 0.194 61 E C 1.898 178.514 176.600 0.028 0.000 0.994 61 E CA 1.598 58.013 56.400 0.024 0.000 0.801 61 E CB -0.274 29.439 29.700 0.020 0.000 0.743 61 E HN 0.501 nan 8.360 nan 0.000 0.453 62 A N 0.609 123.443 122.820 0.022 0.000 1.902 62 A HA -0.098 4.223 4.320 0.001 0.000 0.217 62 A C 2.421 180.018 177.584 0.022 0.000 1.181 62 A CA 1.709 53.760 52.037 0.024 0.000 0.623 62 A CB -1.257 17.753 19.000 0.016 0.000 0.818 62 A HN 0.464 nan 8.150 nan 0.000 0.443 63 G N -0.350 108.457 108.800 0.011 0.000 2.440 63 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 63 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 63 G C 1.385 176.299 174.900 0.025 0.000 1.154 63 G CA 1.081 46.179 45.100 -0.003 0.000 0.767 63 G HN 0.485 nan 8.290 nan 0.000 0.552 64 E N 0.896 121.125 120.200 0.049 0.000 2.072 64 E HA -0.059 4.292 4.350 0.001 0.000 0.191 64 E C 2.507 179.156 176.600 0.080 0.000 0.985 64 E CA 0.798 57.242 56.400 0.073 0.000 0.801 64 E CB -0.279 29.459 29.700 0.064 0.000 0.750 64 E HN 0.452 nan 8.360 nan 0.000 0.452 65 K N 0.607 121.048 120.400 0.068 0.000 2.063 65 K HA -0.082 4.238 4.320 0.001 0.000 0.208 65 K C 2.413 179.082 176.600 0.115 0.000 1.048 65 K CA 0.859 57.195 56.287 0.081 0.000 0.928 65 K CB -0.246 32.293 32.500 0.065 0.000 0.713 65 K HN 0.052 nan 8.250 nan 0.000 0.442 66 L N 0.769 122.052 121.223 0.100 0.000 2.012 66 L HA -0.218 4.122 4.340 0.001 0.000 0.210 66 L C 2.595 179.571 176.870 0.177 0.000 1.073 66 L CA 1.399 56.321 54.840 0.137 0.000 0.748 66 L CB -0.297 41.755 42.059 -0.011 0.000 0.891 66 L HN 0.175 nan 8.230 nan 0.000 0.431 67 R N -0.568 119.997 120.500 0.108 0.000 2.081 67 R HA -0.129 4.211 4.340 0.001 0.000 0.235 67 R C 2.413 178.905 176.300 0.320 0.000 1.131 67 R CA 1.160 57.402 56.100 0.236 0.000 0.960 67 R CB -0.270 30.185 30.300 0.258 0.000 0.856 67 R HN 0.371 nan 8.270 nan 0.000 0.436 68 R N 0.487 121.113 120.500 0.209 0.000 2.081 68 R HA -0.162 4.178 4.340 0.001 0.000 0.235 68 R C 2.413 178.829 176.300 0.193 0.000 1.131 68 R CA 1.361 57.561 56.100 0.167 0.000 0.960 68 R CB -0.263 30.105 30.300 0.113 0.000 0.856 68 R HN 0.340 nan 8.270 nan 0.000 0.436 69 Q N 0.049 119.984 119.800 0.224 0.000 2.050 69 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 69 Q C 1.709 177.858 176.000 0.250 0.000 0.980 69 Q CA 1.593 57.520 55.803 0.207 0.000 0.840 69 Q CB -0.023 28.842 28.738 0.211 0.000 0.898 69 Q HN 0.210 nan 8.270 nan 0.000 0.424 70 F N 0.574 120.608 119.950 0.141 0.000 2.186 70 F HA -0.070 4.457 4.527 0.001 0.000 0.299 70 F C 2.440 178.361 175.800 0.201 0.000 1.090 70 F CA 1.173 59.282 58.000 0.183 0.000 1.307 70 F CB -0.145 38.924 39.000 0.115 0.000 1.019 70 F HN 0.037 nan 8.300 nan 0.000 0.489 71 R N -0.211 120.514 120.500 0.376 0.000 2.096 71 R HA -0.124 4.217 4.340 0.001 0.000 0.235 71 R C 2.264 178.646 176.300 0.137 0.000 1.127 71 R CA 1.285 57.506 56.100 0.200 0.000 0.968 71 R CB -0.258 30.093 30.300 0.086 0.000 0.861 71 R HN 0.283 nan 8.270 nan 0.000 0.440 72 R N -0.282 120.296 120.500 0.130 0.000 2.062 72 R HA 0.055 4.396 4.340 0.001 0.000 0.226 72 R C 1.972 178.315 176.300 0.072 0.000 1.125 72 R CA 1.261 57.410 56.100 0.083 0.000 0.966 72 R CB 0.031 30.371 30.300 0.068 0.000 0.861 72 R HN 0.194 nan 8.270 nan 0.000 0.433 73 M N -1.270 118.373 119.600 0.071 0.000 2.331 73 M HA 0.161 4.641 4.480 0.001 0.000 0.266 73 M C -0.154 176.188 176.300 0.068 0.000 1.055 73 M CA 0.178 55.492 55.300 0.022 0.000 1.048 73 M CB 0.974 33.545 32.600 -0.048 0.000 1.460 73 M HN -0.041 nan 8.290 nan 0.000 0.519 74 F N 1.202 121.094 119.950 -0.095 0.000 2.627 74 F HA 0.432 4.959 4.527 0.001 0.000 0.344 74 F C -2.465 173.370 175.800 0.058 0.000 1.505 74 F CA -3.019 54.928 58.000 -0.089 0.000 1.111 74 F CB 0.398 39.213 39.000 -0.308 0.000 1.585 74 F HN -0.140 nan 8.300 nan 0.000 0.582 75 P HA -0.099 nan 4.420 nan 0.000 0.225 75 P C 0.944 178.255 177.300 0.019 0.000 1.148 75 P CA 1.259 64.424 63.100 0.110 0.000 0.779 75 P CB 0.367 32.122 31.700 0.090 0.000 0.780 76 E N -0.244 119.952 120.200 -0.008 0.000 2.347 76 E HA 0.057 4.408 4.350 0.001 0.000 0.196 76 E C 0.874 177.272 176.600 -0.338 0.000 1.008 76 E CA 0.192 56.530 56.400 -0.103 0.000 0.852 76 E CB -0.548 29.183 29.700 0.052 0.000 0.783 76 E HN 0.161 nan 8.360 nan 0.000 0.505 77 A N 1.796 124.243 122.820 -0.620 0.000 2.396 77 A HA 0.070 4.391 4.320 0.001 0.000 0.279 77 A C -0.035 177.422 177.584 -0.211 0.000 1.165 77 A CA -0.223 51.478 52.037 -0.560 0.000 0.824 77 A CB -0.013 18.624 19.000 -0.606 0.000 1.100 77 A HN 0.124 nan 8.150 nan 0.000 0.516 78 E N 2.941 122.989 120.200 -0.254 0.000 2.259 78 E HA 0.123 4.473 4.350 0.001 0.000 0.281 78 E C -0.567 176.049 176.600 0.027 0.000 1.037 78 E CA -0.334 56.023 56.400 -0.072 0.000 0.854 78 E CB 0.316 29.906 29.700 -0.183 0.000 1.051 78 E HN 0.793 nan 8.360 nan 0.000 0.409 79 H N 4.973 123.994 119.070 -0.081 0.000 2.690 79 H HA 0.236 4.792 4.556 0.001 0.000 0.314 79 H C -0.177 175.020 175.328 -0.219 0.000 1.069 79 H CA -0.336 55.584 56.048 -0.213 0.000 1.436 79 H CB 0.774 30.391 29.762 -0.241 0.000 1.462 79 H HN 0.353 nan 8.280 nan 0.000 0.511 80 L N 3.766 124.837 121.223 -0.254 0.000 2.333 80 L HA 0.414 4.755 4.340 0.001 0.000 0.269 80 L C -1.035 175.565 176.870 -0.451 0.000 1.010 80 L CA -0.950 53.785 54.840 -0.175 0.000 0.818 80 L CB 1.384 43.408 42.059 -0.058 0.000 1.306 80 L HN 0.548 nan 8.230 nan 0.000 0.430 81 Y N 1.481 121.803 120.300 0.037 0.000 2.442 81 Y HA 0.514 5.064 4.550 0.001 0.000 0.344 81 Y C 0.255 176.181 175.900 0.044 0.000 0.976 81 Y CA -0.951 57.173 58.100 0.041 0.000 1.040 81 Y CB 1.822 40.320 38.460 0.064 0.000 1.228 81 Y HN 0.408 nan 8.280 nan 0.000 0.451 82 I N -1.346 119.347 120.570 0.205 0.000 3.021 82 I HA 0.385 4.556 4.170 0.001 0.000 0.303 82 I C 0.248 176.595 176.117 0.383 0.000 1.044 82 I CA -0.772 60.712 61.300 0.307 0.000 1.266 82 I CB 0.680 38.841 38.000 0.268 0.000 1.447 82 I HN 0.459 nan 8.210 nan 0.000 0.593 83 D N 2.061 122.777 120.400 0.526 0.000 2.434 83 D HA -0.028 4.612 4.640 0.001 0.000 0.252 83 D C 1.292 177.632 176.300 0.066 0.000 1.185 83 D CA -0.080 54.012 54.000 0.154 0.000 0.886 83 D CB 0.911 41.647 40.800 -0.107 0.000 1.148 83 D HN 0.727 nan 8.370 nan 0.000 0.483 84 R N 3.554 124.064 120.500 0.017 0.000 2.241 84 R HA -0.097 4.244 4.340 0.001 0.000 0.224 84 R C 1.640 177.893 176.300 -0.079 0.000 1.101 84 R CA 1.199 57.303 56.100 0.006 0.000 0.995 84 R CB -0.347 29.955 30.300 0.003 0.000 0.870 84 R HN 0.304 nan 8.270 nan 0.000 0.463 85 A N 0.955 123.640 122.820 -0.226 0.000 2.024 85 A HA -0.142 4.179 4.320 0.001 0.000 0.220 85 A C 1.179 178.543 177.584 -0.367 0.000 1.164 85 A CA 0.911 52.740 52.037 -0.346 0.000 0.643 85 A CB -0.585 18.112 19.000 -0.505 0.000 0.806 85 A HN 0.494 nan 8.150 nan 0.000 0.451 86 Y N -1.927 118.347 120.300 -0.044 0.000 2.544 86 Y HA 0.151 4.702 4.550 0.001 0.000 0.286 86 Y C 1.672 177.556 175.900 -0.027 0.000 1.141 86 Y CA 0.487 58.559 58.100 -0.046 0.000 1.299 86 Y CB -0.120 38.304 38.460 -0.061 0.000 1.030 86 Y HN 0.489 nan 8.280 nan 0.000 0.543 87 R N 0.042 120.595 120.500 0.088 0.000 1.242 87 R HA -0.278 4.063 4.340 0.001 0.000 0.031 87 R C -0.543 175.792 176.300 0.059 0.000 0.958 87 R CA 2.005 58.137 56.100 0.055 0.000 1.982 87 R CB -1.318 29.002 30.300 0.032 0.000 0.179 87 R HN 0.414 nan 8.270 nan 0.000 0.729 88 E N -0.032 120.204 120.200 0.059 0.000 2.227 88 E HA 0.274 4.624 4.350 0.001 0.000 0.268 88 E C 0.810 177.422 176.600 0.020 0.000 0.907 88 E CA 0.045 56.460 56.400 0.026 0.000 0.786 88 E CB 2.162 31.865 29.700 0.004 0.000 1.191 88 E HN 0.108 nan 8.360 nan 0.000 0.411 89 V N 2.052 121.959 119.914 -0.012 0.000 2.324 89 V HA -0.333 3.787 4.120 0.001 0.000 0.250 89 V C 2.099 178.148 176.094 -0.076 0.000 1.060 89 V CA 2.609 64.881 62.300 -0.047 0.000 1.042 89 V CB -0.672 31.104 31.823 -0.078 0.000 0.650 89 V HN 0.880 nan 8.190 nan 0.000 0.450 90 A N -0.326 122.455 122.820 -0.065 0.000 2.024 90 A HA -0.095 4.226 4.320 0.001 0.000 0.220 90 A C 2.192 179.724 177.584 -0.087 0.000 1.164 90 A CA 2.043 54.035 52.037 -0.074 0.000 0.643 90 A CB -0.509 18.459 19.000 -0.054 0.000 0.806 90 A HN 0.651 nan 8.150 nan 0.000 0.451 91 A N -1.200 121.581 122.820 -0.067 0.000 2.275 91 A HA 0.636 4.957 4.320 0.001 0.000 0.212 91 A C 1.182 178.657 177.584 -0.182 0.000 1.201 91 A CA 0.628 52.623 52.037 -0.071 0.000 0.843 91 A CB -0.563 18.442 19.000 0.008 0.000 0.873 91 A HN 0.895 nan 8.150 nan 0.000 0.492 92 A N 1.075 123.744 122.820 -0.253 0.000 2.388 92 A HA 0.577 4.898 4.320 0.001 0.000 0.257 92 A C -2.600 174.592 177.584 -0.654 0.000 1.095 92 A CA -1.445 50.248 52.037 -0.573 0.000 0.791 92 A CB -0.222 18.635 19.000 -0.239 0.000 1.029 92 A HN 0.177 nan 8.150 nan 0.000 0.489 93 P HA 0.023 nan 4.420 nan 0.000 0.265 93 P C 0.965 177.738 177.300 -0.878 0.000 1.193 93 P CA -0.007 62.444 63.100 -1.082 0.000 0.765 93 P CB 0.446 31.001 31.700 -1.909 0.000 0.823 94 I N 3.735 123.913 120.570 -0.652 0.000 2.264 94 I HA -0.210 3.960 4.170 0.001 0.000 0.248 94 I C 1.501 177.468 176.117 -0.250 0.000 1.111 94 I CA 1.328 62.421 61.300 -0.345 0.000 1.382 94 I CB -0.221 37.684 38.000 -0.160 0.000 1.060 94 I HN 0.476 nan 8.210 nan 0.000 0.418 95 W N -0.558 120.723 121.300 -0.032 0.000 2.519 95 W HA -0.182 4.479 4.660 0.001 0.000 0.266 95 W C 2.134 178.666 176.519 0.022 0.000 1.253 95 W CA 0.705 58.045 57.345 -0.009 0.000 1.274 95 W CB -1.552 27.909 29.460 0.002 0.000 1.114 95 W HN 0.325 nan 8.180 nan 0.000 0.596 96 H N 1.325 120.261 119.070 -0.224 0.000 2.333 96 H HA -0.052 4.505 4.556 0.001 0.000 0.302 96 H C 2.258 177.529 175.328 -0.095 0.000 1.075 96 H CA 2.377 58.356 56.048 -0.114 0.000 1.348 96 H CB -0.587 28.989 29.762 -0.311 0.000 1.393 96 H HN -0.004 nan 8.280 nan 0.000 0.509 97 L N -0.152 120.880 121.223 -0.319 0.000 2.079 97 L HA -0.166 4.175 4.340 0.001 0.000 0.210 97 L C 2.794 179.534 176.870 -0.218 0.000 1.081 97 L CA 1.015 55.664 54.840 -0.318 0.000 0.752 97 L CB -0.756 41.156 42.059 -0.245 0.000 0.896 97 L HN 0.459 nan 8.230 nan 0.000 0.433 98 A N -0.687 122.062 122.820 -0.117 0.000 1.908 98 A HA -0.236 4.084 4.320 0.001 0.000 0.218 98 A C 2.257 179.821 177.584 -0.033 0.000 1.181 98 A CA 1.423 53.431 52.037 -0.048 0.000 0.627 98 A CB -0.368 18.650 19.000 0.030 0.000 0.818 98 A HN 0.410 nan 8.150 nan 0.000 0.445 99 Q N -0.380 119.409 119.800 -0.019 0.000 2.079 99 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 99 Q C 2.372 178.347 176.000 -0.042 0.000 0.974 99 Q CA 1.564 57.371 55.803 0.007 0.000 0.840 99 Q CB -0.766 28.019 28.738 0.079 0.000 0.898 99 Q HN 0.493 nan 8.270 nan 0.000 0.430 100 V N 1.502 121.325 119.914 -0.152 0.000 2.332 100 V HA -0.266 3.855 4.120 0.001 0.000 0.248 100 V C 2.428 178.477 176.094 -0.076 0.000 1.055 100 V CA 1.595 63.815 62.300 -0.133 0.000 1.038 100 V CB -0.624 31.052 31.823 -0.245 0.000 0.651 100 V HN 0.257 nan 8.190 nan 0.000 0.450 101 L N -1.130 120.025 121.223 -0.114 0.000 2.109 101 L HA -0.107 4.233 4.340 0.001 0.000 0.207 101 L C 2.380 179.306 176.870 0.094 0.000 1.086 101 L CA 1.146 55.940 54.840 -0.078 0.000 0.760 101 L CB -0.490 41.426 42.059 -0.238 0.000 0.910 101 L HN 0.273 nan 8.230 nan 0.000 0.437 102 L N -0.403 120.848 121.223 0.046 0.000 2.079 102 L HA -0.217 4.123 4.340 0.001 0.000 0.210 102 L C 2.812 179.718 176.870 0.060 0.000 1.081 102 L CA 1.332 56.208 54.840 0.061 0.000 0.752 102 L CB -0.416 41.669 42.059 0.043 0.000 0.896 102 L HN 0.215 nan 8.230 nan 0.000 0.433 103 R N -0.378 120.155 120.500 0.055 0.000 2.148 103 R HA -0.066 4.275 4.340 0.001 0.000 0.227 103 R C 1.896 178.239 176.300 0.072 0.000 1.103 103 R CA 1.062 57.198 56.100 0.060 0.000 0.983 103 R CB -0.237 30.100 30.300 0.062 0.000 0.874 103 R HN 0.302 nan 8.270 nan 0.000 0.451 104 A N 0.623 123.499 122.820 0.094 0.000 2.307 104 A HA 0.093 4.414 4.320 0.001 0.000 0.218 104 A C 0.079 177.645 177.584 -0.031 0.000 1.228 104 A CA -0.203 51.891 52.037 0.094 0.000 0.857 104 A CB 0.249 19.329 19.000 0.134 0.000 0.897 104 A HN 0.161 nan 8.150 nan 0.000 0.495 105 R N -2.352 118.145 120.500 -0.005 0.000 3.774 105 R HA -0.158 4.183 4.340 0.001 0.000 0.320 105 R C -1.022 175.170 176.300 -0.180 0.000 1.175 105 R CA 0.619 56.672 56.100 -0.079 0.000 0.849 105 R CB -3.257 26.989 30.300 -0.089 0.000 1.365 105 R HN 0.483 nan 8.270 nan 0.000 0.502 106 F N 1.243 121.131 119.950 -0.103 0.000 2.382 106 F HA 0.256 4.784 4.527 0.001 0.000 0.331 106 F C 1.407 177.171 175.800 -0.060 0.000 1.121 106 F CA -0.213 57.728 58.000 -0.100 0.000 1.183 106 F CB 0.572 39.483 39.000 -0.149 0.000 1.207 106 F HN -0.184 nan 8.300 nan 0.000 0.555 107 D N 1.644 122.137 120.400 0.156 0.000 2.304 107 D HA 0.389 5.030 4.640 0.001 0.000 0.250 107 D C -0.445 175.905 176.300 0.084 0.000 1.107 107 D CA 0.137 54.189 54.000 0.087 0.000 0.885 107 D CB 1.567 42.403 40.800 0.059 0.000 1.192 107 D HN 0.293 nan 8.370 nan 0.000 0.436 108 V N -0.119 119.824 119.914 0.049 0.000 3.001 108 V HA 0.582 4.703 4.120 0.001 0.000 0.314 108 V C 0.086 176.191 176.094 0.018 0.000 1.099 108 V CA -1.229 61.084 62.300 0.022 0.000 0.989 108 V CB 1.931 33.760 31.823 0.010 0.000 1.040 108 V HN 0.331 nan 8.190 nan 0.000 0.434 109 R N 1.688 122.194 120.500 0.009 0.000 2.537 109 R HA 0.297 4.638 4.340 0.001 0.000 0.280 109 R C 1.146 177.457 176.300 0.018 0.000 1.058 109 R CA -0.472 55.634 56.100 0.011 0.000 1.057 109 R CB 0.600 30.902 30.300 0.004 0.000 0.973 109 R HN 0.697 nan 8.270 nan 0.000 0.438 110 I N 3.005 123.586 120.570 0.018 0.000 2.264 110 I HA -0.303 3.867 4.170 0.001 0.000 0.248 110 I C 2.190 178.322 176.117 0.025 0.000 1.111 110 I CA 1.714 63.026 61.300 0.020 0.000 1.382 110 I CB -1.026 36.983 38.000 0.015 0.000 1.060 110 I HN 0.731 nan 8.210 nan 0.000 0.418 111 E N 1.099 121.313 120.200 0.024 0.000 2.333 111 E HA -0.174 4.177 4.350 0.001 0.000 0.198 111 E C 1.871 178.502 176.600 0.051 0.000 1.007 111 E CA 1.437 57.855 56.400 0.030 0.000 0.845 111 E CB -0.389 29.326 29.700 0.024 0.000 0.766 111 E HN 0.537 nan 8.360 nan 0.000 0.507 112 S N 0.370 116.101 115.700 0.052 0.000 2.562 112 S HA 0.085 4.556 4.470 0.001 0.000 0.221 112 S C 1.842 176.517 174.600 0.125 0.000 0.975 112 S CA -0.095 58.154 58.200 0.082 0.000 0.918 112 S CB -0.252 62.973 63.200 0.041 0.000 0.772 112 S HN 0.254 nan 8.310 nan 0.000 0.531 113 L N 0.437 121.711 121.223 0.084 0.000 2.095 113 L HA 0.230 4.571 4.340 0.001 0.000 0.204 113 L C 1.699 178.608 176.870 0.066 0.000 1.080 113 L CA 0.588 55.474 54.840 0.077 0.000 0.759 113 L CB -0.364 41.720 42.059 0.042 0.000 0.914 113 L HN 0.412 nan 8.230 nan 0.000 0.439 114 M N 0.868 120.482 119.600 0.024 0.000 2.248 114 M HA 0.060 4.540 4.480 0.001 0.000 0.345 114 M C 0.122 176.295 176.300 -0.212 0.000 1.243 114 M CA 0.416 55.676 55.300 -0.067 0.000 1.090 114 M CB 0.544 33.105 32.600 -0.065 0.000 1.683 114 M HN 0.064 nan 8.290 nan 0.000 0.450 115 R N 2.587 122.846 120.500 -0.402 0.000 2.500 115 R HA 0.539 4.879 4.340 0.001 0.000 0.275 115 R C 0.143 175.795 176.300 -1.081 0.000 1.051 115 R CA -0.167 55.329 56.100 -1.006 0.000 1.088 115 R CB 1.298 31.178 30.300 -0.699 0.000 1.063 115 R HN 0.919 nan 8.270 nan 0.000 0.511 116 G N 0.348 108.114 108.800 -1.724 0.000 2.552 116 G HA2 0.439 4.399 3.960 0.001 0.000 0.318 116 G HA3 0.439 4.399 3.960 0.001 0.000 0.318 116 G C -0.782 173.868 174.900 -0.417 0.000 1.240 116 G CA -0.487 44.226 45.100 -0.645 0.000 1.002 116 G HN 0.744 nan 8.290 nan 0.000 0.493 117 R N 0.000 120.426 120.500 -0.124 0.000 2.786 117 R HA 0.000 4.341 4.340 0.001 0.000 0.208 117 R CA 0.000 56.067 56.100 -0.054 0.000 0.921 117 R CB 0.000 30.326 30.300 0.044 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535