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 3mr0_1_A DATA FIRST_RESID 6 DATA SEQUENCE ERFQLAVSGA SAGLWDWNPK TGAXYLSPHF KKIXGYEDHE LPDEITXXXE DATA SEQUENCE SIHPDDRARV LAALKAHLEH RDTYDVEYRV RTRSGDFRWI QSRGQALWNS DATA SEQUENCE AGEPYRXVGW IXDVTDRKRD EDALRVSREE LRRL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.678 176.600 0.129 0.000 1.382 6 E CA 0.000 56.475 56.400 0.124 0.000 0.976 6 E CB 0.000 29.742 29.700 0.070 0.000 0.812 7 R N 0.469 121.040 120.500 0.119 0.000 2.339 7 R HA 0.193 4.533 4.340 0.000 0.000 0.199 7 R C 1.644 177.997 176.300 0.088 0.000 1.018 7 R CA 1.050 57.197 56.100 0.078 0.000 1.036 7 R CB -0.356 29.977 30.300 0.054 0.000 0.899 7 R HN 0.176 nan 8.270 nan 0.000 0.473 8 F N 1.874 121.827 119.950 0.005 0.000 2.146 8 F HA -0.167 4.360 4.527 0.000 0.000 0.298 8 F C 2.281 178.080 175.800 -0.002 0.000 1.096 8 F CA 1.414 59.417 58.000 0.005 0.000 1.275 8 F CB 0.112 39.124 39.000 0.020 0.000 1.008 8 F HN -0.099 nan 8.300 nan 0.000 0.480 9 Q N 0.037 119.969 119.800 0.220 0.000 2.224 9 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 9 Q C 1.956 177.923 176.000 -0.054 0.000 0.970 9 Q CA 1.032 56.913 55.803 0.130 0.000 0.865 9 Q CB -0.414 28.435 28.738 0.185 0.000 0.922 9 Q HN 0.450 nan 8.270 nan 0.000 0.445 10 L N -0.344 120.838 121.223 -0.068 0.000 2.093 10 L HA -0.030 4.310 4.340 0.000 0.000 0.208 10 L C 1.767 178.525 176.870 -0.188 0.000 1.085 10 L CA 2.059 56.841 54.840 -0.098 0.000 0.755 10 L CB -1.243 40.777 42.059 -0.065 0.000 0.904 10 L HN 0.208 nan 8.230 nan 0.000 0.435 11 A N -1.179 121.458 122.820 -0.304 0.000 1.825 11 A HA -0.126 4.194 4.320 0.000 0.000 0.214 11 A C 2.256 179.539 177.584 -0.502 0.000 1.206 11 A CA 1.810 53.594 52.037 -0.421 0.000 0.609 11 A CB -1.192 17.485 19.000 -0.539 0.000 0.851 11 A HN 0.189 nan 8.150 nan 0.000 0.445 12 V N 1.145 120.622 119.914 -0.728 0.000 2.568 12 V HA -0.234 3.886 4.120 0.000 0.000 0.253 12 V C 2.997 178.938 176.094 -0.256 0.000 1.072 12 V CA 2.384 64.375 62.300 -0.515 0.000 1.084 12 V CB -0.692 30.924 31.823 -0.344 0.000 0.676 12 V HN 0.862 nan 8.190 nan 0.000 0.469 13 S N 0.637 116.214 115.700 -0.204 0.000 2.329 13 S HA -0.051 4.419 4.470 0.000 0.000 0.215 13 S C 2.116 176.612 174.600 -0.174 0.000 1.031 13 S CA 1.241 59.361 58.200 -0.134 0.000 0.985 13 S CB -0.947 62.205 63.200 -0.079 0.000 0.917 13 S HN 0.483 nan 8.310 nan 0.000 0.441 14 G N 0.700 109.398 108.800 -0.170 0.000 2.559 14 G HA2 0.235 4.195 3.960 0.000 0.000 0.216 14 G HA3 0.235 4.195 3.960 0.000 0.000 0.216 14 G C 1.363 176.161 174.900 -0.171 0.000 1.126 14 G CA 0.575 45.582 45.100 -0.155 0.000 0.778 14 G HN 0.836 nan 8.290 nan 0.000 0.543 15 A N -0.525 122.168 122.820 -0.211 0.000 2.208 15 A HA 0.465 4.785 4.320 0.000 0.000 0.209 15 A C 1.594 179.068 177.584 -0.183 0.000 1.161 15 A CA 1.226 53.136 52.037 -0.210 0.000 0.782 15 A CB -0.211 18.613 19.000 -0.294 0.000 0.816 15 A HN 0.965 nan 8.150 nan 0.000 0.477 16 S N -2.474 113.092 115.700 -0.224 0.000 3.812 16 S HA -0.097 4.373 4.470 0.000 0.000 0.341 16 S C 0.198 174.739 174.600 -0.098 0.000 1.057 16 S CA 0.534 58.543 58.200 -0.318 0.000 1.015 16 S CB -1.945 61.138 63.200 -0.195 0.000 0.893 16 S HN 1.856 nan 8.310 nan 0.000 0.476 17 A N 0.553 123.336 122.820 -0.062 0.000 2.282 17 A HA 0.830 5.150 4.320 0.000 0.000 0.319 17 A C 0.640 178.397 177.584 0.288 0.000 1.121 17 A CA 0.039 52.136 52.037 0.099 0.000 0.836 17 A CB 1.130 20.068 19.000 -0.102 0.000 1.146 17 A HN 1.319 nan 8.150 nan 0.000 0.494 18 G N 0.499 109.520 108.800 0.368 0.000 2.368 18 G HA2 0.534 4.494 3.960 0.000 0.000 0.320 18 G HA3 0.534 4.494 3.960 0.000 0.000 0.320 18 G C -0.500 174.752 174.900 0.586 0.000 1.158 18 G CA -0.524 44.843 45.100 0.444 0.000 0.912 18 G HN 0.658 nan 8.290 nan 0.000 0.456 19 L N 2.454 123.972 121.223 0.490 0.000 2.395 19 L HA 0.533 4.873 4.340 0.000 0.000 0.269 19 L C 0.086 177.216 176.870 0.435 0.000 1.133 19 L CA -0.700 54.396 54.840 0.428 0.000 0.812 19 L CB 0.889 43.168 42.059 0.366 0.000 1.125 19 L HN 0.648 nan 8.230 nan 0.000 0.452 20 W N 1.936 123.387 121.300 0.252 0.000 3.032 20 W HA 0.499 5.160 4.660 0.000 0.000 0.335 20 W C -1.698 174.901 176.519 0.133 0.000 1.154 20 W CA -0.929 56.454 57.345 0.063 0.000 1.204 20 W CB 1.533 30.981 29.460 -0.021 0.000 1.416 20 W HN 0.374 nan 8.180 nan 0.000 0.521 21 D N 2.154 122.813 120.400 0.433 0.000 2.575 21 D HA 0.265 4.905 4.640 0.000 0.000 0.250 21 D C -1.845 174.711 176.300 0.426 0.000 1.279 21 D CA -0.064 54.134 54.000 0.330 0.000 0.925 21 D CB 1.071 42.013 40.800 0.238 0.000 1.261 21 D HN 0.462 nan 8.370 nan 0.000 0.567 22 W N 4.656 126.088 121.300 0.220 0.000 2.656 22 W HA 0.473 5.133 4.660 -0.000 0.000 0.327 22 W C -1.045 175.505 176.519 0.051 0.000 1.041 22 W CA -0.803 56.633 57.345 0.151 0.000 1.229 22 W CB 1.230 30.818 29.460 0.214 0.000 1.397 22 W HN 0.193 nan 8.180 nan 0.000 0.479 23 N N 6.975 125.373 118.700 -0.503 0.000 2.426 23 N HA 0.249 4.989 4.740 0.000 0.000 0.257 23 N C -1.967 172.881 175.510 -1.103 0.000 1.002 23 N CA -1.621 51.081 53.050 -0.581 0.000 0.942 23 N CB 2.339 40.653 38.487 -0.288 0.000 1.112 23 N HN 0.152 nan 8.380 nan 0.000 0.499 24 P HA -0.090 nan 4.420 nan 0.000 0.219 24 P C 0.880 177.855 177.300 -0.542 0.000 1.150 24 P CA 1.487 63.898 63.100 -1.150 0.000 0.814 24 P CB 0.336 31.638 31.700 -0.663 0.000 0.787 25 K N -0.803 119.388 120.400 -0.348 0.000 2.076 25 K HA -0.021 4.299 4.320 0.000 0.000 0.204 25 K C 1.877 178.381 176.600 -0.160 0.000 1.051 25 K CA 1.935 58.110 56.287 -0.187 0.000 0.949 25 K CB -1.515 30.914 32.500 -0.118 0.000 0.726 25 K HN 0.136 nan 8.250 nan 0.000 0.443 26 T N -3.136 111.304 114.554 -0.191 0.000 3.035 26 T HA 0.228 4.578 4.350 0.000 0.000 0.259 26 T C 1.713 176.354 174.700 -0.098 0.000 1.078 26 T CA 0.630 62.657 62.100 -0.122 0.000 1.132 26 T CB 0.062 68.868 68.868 -0.103 0.000 0.900 26 T HN 0.507 nan 8.240 nan 0.000 0.480 27 G N 1.500 110.198 108.800 -0.171 0.000 2.225 27 G HA2 -0.107 3.853 3.960 0.000 0.000 0.254 27 G HA3 -0.107 3.853 3.960 0.000 0.000 0.254 27 G C 0.561 175.517 174.900 0.093 0.000 0.988 27 G CA 0.106 45.221 45.100 0.024 0.000 0.625 27 G HN 1.170 nan 8.290 nan 0.000 0.527 31 L N 5.346 125.904 121.223 -1.108 0.000 2.385 31 L HA 0.706 5.046 4.340 0.000 0.000 0.273 31 L C 0.007 176.301 176.870 -0.959 0.000 0.990 31 L CA -1.147 53.137 54.840 -0.926 0.000 0.821 31 L CB 2.119 43.768 42.059 -0.682 0.000 1.279 31 L HN 0.736 nan 8.230 nan 0.000 0.412 32 S N 1.378 116.841 115.700 -0.395 0.000 2.593 32 S HA 0.331 4.801 4.470 0.000 0.000 0.269 32 S C -1.923 172.712 174.600 0.057 0.000 1.334 32 S CA -0.938 57.225 58.200 -0.062 0.000 1.015 32 S CB 1.044 64.362 63.200 0.196 0.000 0.912 32 S HN 0.441 nan 8.310 nan 0.000 0.541 33 P HA -0.158 nan 4.420 nan 0.000 0.216 33 P C 1.207 178.607 177.300 0.166 0.000 1.153 33 P CA 1.608 64.786 63.100 0.130 0.000 0.858 33 P CB -0.152 31.634 31.700 0.144 0.000 0.789 34 H N -2.112 117.034 119.070 0.126 0.000 2.457 34 H HA -0.067 4.489 4.556 0.000 0.000 0.294 34 H C 1.772 177.189 175.328 0.149 0.000 1.064 34 H CA 1.041 57.158 56.048 0.115 0.000 1.330 34 H CB -0.879 28.934 29.762 0.086 0.000 1.395 34 H HN 0.024 nan 8.280 nan 0.000 0.541 35 F N 1.317 121.293 119.950 0.043 0.000 2.069 35 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 35 F C 2.174 177.939 175.800 -0.057 0.000 1.113 35 F CA 1.637 59.646 58.000 0.015 0.000 1.214 35 F CB -0.040 38.994 39.000 0.057 0.000 0.978 35 F HN 0.042 nan 8.300 nan 0.000 0.474 36 K N -0.043 120.544 120.400 0.313 0.000 2.063 36 K HA -0.259 4.061 4.320 0.000 0.000 0.208 36 K C 2.039 178.688 176.600 0.083 0.000 1.048 36 K CA 1.687 58.093 56.287 0.199 0.000 0.928 36 K CB -0.290 32.275 32.500 0.109 0.000 0.713 36 K HN 0.072 nan 8.250 nan 0.000 0.442 37 K N 1.715 122.084 120.400 -0.052 0.000 2.026 37 K HA -0.041 4.279 4.320 0.000 0.000 0.208 37 K C 0.939 177.407 176.600 -0.220 0.000 1.048 37 K CA 0.987 57.187 56.287 -0.146 0.000 0.929 37 K CB -0.440 31.927 32.500 -0.221 0.000 0.713 37 K HN 0.020 nan 8.250 nan 0.000 0.439 41 Y N 1.624 121.868 120.300 -0.093 0.000 2.352 41 Y HA 0.586 5.136 4.550 0.000 0.000 0.339 41 Y C 0.429 176.266 175.900 -0.104 0.000 0.992 41 Y CA -1.065 56.977 58.100 -0.098 0.000 1.100 41 Y CB 1.298 39.709 38.460 -0.082 0.000 1.192 41 Y HN -0.090 nan 8.280 nan 0.000 0.458 42 E N 1.449 121.637 120.200 -0.020 0.000 2.408 42 E HA -0.088 4.262 4.350 0.000 0.000 0.259 42 E C 0.601 177.164 176.600 -0.061 0.000 1.110 42 E CA 0.179 56.543 56.400 -0.060 0.000 0.929 42 E CB 0.769 30.387 29.700 -0.137 0.000 0.971 42 E HN 0.763 nan 8.360 nan 0.000 0.438 43 D N 0.993 121.407 120.400 0.022 0.000 2.149 43 D HA -0.226 4.414 4.640 0.000 0.000 0.194 43 D C 1.601 177.935 176.300 0.057 0.000 1.001 43 D CA 1.589 55.626 54.000 0.061 0.000 0.849 43 D CB 0.005 40.870 40.800 0.108 0.000 0.939 43 D HN 0.616 nan 8.370 nan 0.000 0.449 44 H N -0.717 118.391 119.070 0.063 0.000 2.551 44 H HA 0.175 4.731 4.556 -0.000 0.000 0.266 44 H C 0.868 176.230 175.328 0.058 0.000 0.977 44 H CA 0.498 56.577 56.048 0.053 0.000 1.163 44 H CB -0.151 29.639 29.762 0.046 0.000 1.381 44 H HN 0.239 nan 8.280 nan 0.000 0.581 45 E N 1.000 120.982 120.200 -0.363 0.000 2.494 45 E HA 0.286 4.636 4.350 0.000 0.000 0.193 45 E C -0.297 176.276 176.600 -0.044 0.000 1.074 45 E CA -0.012 56.292 56.400 -0.161 0.000 0.867 45 E CB 0.504 30.145 29.700 -0.099 0.000 0.924 45 E HN 0.393 nan 8.360 nan 0.000 0.502 46 L N 0.181 121.366 121.223 -0.063 0.000 2.591 46 L HA 0.342 4.682 4.340 0.000 0.000 0.257 46 L C -2.726 174.116 176.870 -0.046 0.000 0.935 46 L CA -2.344 52.433 54.840 -0.104 0.000 0.873 46 L CB 2.318 44.244 42.059 -0.222 0.000 1.397 46 L HN -0.233 nan 8.230 nan 0.000 0.414 47 P HA 0.119 nan 4.420 nan 0.000 0.272 47 P C -0.276 177.021 177.300 -0.005 0.000 1.223 47 P CA -0.266 62.835 63.100 0.001 0.000 0.784 47 P CB 0.652 32.354 31.700 0.002 0.000 0.923 48 D N 0.446 120.875 120.400 0.049 0.000 2.411 48 D HA -0.106 4.534 4.640 0.000 0.000 0.226 48 D C -0.076 176.273 176.300 0.083 0.000 0.988 48 D CA 1.395 55.445 54.000 0.082 0.000 0.938 48 D CB 0.087 41.051 40.800 0.272 0.000 0.883 48 D HN 0.512 nan 8.370 nan 0.000 0.525 49 E N 0.055 120.282 120.200 0.044 0.000 2.287 49 E HA 0.335 4.685 4.350 0.000 0.000 0.274 49 E C -0.437 176.163 176.600 -0.001 0.000 0.896 49 E CA -0.437 55.990 56.400 0.045 0.000 0.788 49 E CB 2.211 31.966 29.700 0.092 0.000 1.244 49 E HN 0.072 nan 8.360 nan 0.000 0.408 50 I N -0.825 119.732 120.570 -0.023 0.000 2.569 50 I HA 0.712 4.882 4.170 0.000 0.000 0.296 50 I C -0.446 175.676 176.117 0.007 0.000 1.028 50 I CA -0.469 60.815 61.300 -0.027 0.000 1.082 50 I CB 2.151 40.109 38.000 -0.069 0.000 1.264 50 I HN 0.260 nan 8.210 nan 0.000 0.429 56 S N 0.268 115.973 115.700 0.009 0.000 2.562 56 S HA 0.261 4.731 4.470 0.000 0.000 0.221 56 S C 1.264 175.920 174.600 0.094 0.000 0.975 56 S CA -0.310 57.902 58.200 0.020 0.000 0.918 56 S CB -0.302 62.897 63.200 -0.001 0.000 0.772 56 S HN 0.234 nan 8.310 nan 0.000 0.531 57 I N 3.148 123.776 120.570 0.095 0.000 2.815 57 I HA -0.018 4.152 4.170 0.000 0.000 0.291 57 I C 1.147 177.371 176.117 0.179 0.000 1.209 57 I CA 0.050 61.435 61.300 0.141 0.000 1.431 57 I CB 0.128 38.128 38.000 -0.000 0.000 1.351 57 I HN 0.333 nan 8.210 nan 0.000 0.585 58 H N 8.913 128.039 119.070 0.094 0.000 2.928 58 H HA 0.051 4.607 4.556 -0.000 0.000 0.338 58 H C -1.534 173.727 175.328 -0.112 0.000 1.047 58 H CA -1.803 54.185 56.048 -0.100 0.000 1.435 58 H CB 1.264 30.777 29.762 -0.415 0.000 1.428 58 H HN 0.329 nan 8.280 nan 0.000 0.590 59 P HA -0.188 nan 4.420 nan 0.000 0.217 59 P C 0.773 178.092 177.300 0.033 0.000 1.151 59 P CA 1.323 64.483 63.100 0.100 0.000 0.849 59 P CB 0.493 32.247 31.700 0.089 0.000 0.787 60 D N -0.711 119.670 120.400 -0.030 0.000 2.269 60 D HA -0.090 4.550 4.640 0.000 0.000 0.208 60 D C 1.344 177.578 176.300 -0.110 0.000 0.963 60 D CA 0.957 54.879 54.000 -0.131 0.000 0.864 60 D CB -0.417 40.225 40.800 -0.264 0.000 0.936 60 D HN 0.195 nan 8.370 nan 0.000 0.505 61 D N -0.535 119.800 120.400 -0.109 0.000 2.366 61 D HA 0.018 4.658 4.640 0.000 0.000 0.205 61 D C 1.902 178.137 176.300 -0.107 0.000 1.022 61 D CA -0.011 53.935 54.000 -0.089 0.000 0.868 61 D CB 0.196 40.951 40.800 -0.075 0.000 0.953 61 D HN 0.082 nan 8.370 nan 0.000 0.514 62 R N 1.436 121.885 120.500 -0.085 0.000 2.112 62 R HA -0.203 4.137 4.340 0.000 0.000 0.242 62 R C 2.053 178.299 176.300 -0.091 0.000 1.137 62 R CA 2.033 58.075 56.100 -0.096 0.000 0.944 62 R CB -0.202 30.069 30.300 -0.048 0.000 0.857 62 R HN 0.096 nan 8.270 nan 0.000 0.435 63 A N 0.380 123.166 122.820 -0.057 0.000 1.873 63 A HA -0.170 4.150 4.320 0.000 0.000 0.215 63 A C 2.215 179.776 177.584 -0.038 0.000 1.186 63 A CA 1.553 53.567 52.037 -0.038 0.000 0.616 63 A CB -0.621 18.366 19.000 -0.021 0.000 0.823 63 A HN 0.438 nan 8.150 nan 0.000 0.442 64 R N -0.415 120.059 120.500 -0.043 0.000 2.083 64 R HA -0.123 4.217 4.340 0.000 0.000 0.237 64 R C 1.964 178.235 176.300 -0.047 0.000 1.137 64 R CA 1.943 58.026 56.100 -0.029 0.000 0.951 64 R CB -0.443 29.846 30.300 -0.018 0.000 0.851 64 R HN 0.310 nan 8.270 nan 0.000 0.434 65 V N 1.179 121.017 119.914 -0.127 0.000 2.270 65 V HA -0.241 3.879 4.120 0.000 0.000 0.245 65 V C 2.270 178.315 176.094 -0.081 0.000 1.043 65 V CA 1.685 63.867 62.300 -0.196 0.000 1.014 65 V CB -0.592 30.903 31.823 -0.546 0.000 0.645 65 V HN 0.374 nan 8.190 nan 0.000 0.447 66 L N 1.004 122.172 121.223 -0.092 0.000 2.079 66 L HA -0.120 4.220 4.340 0.000 0.000 0.210 66 L C 2.388 179.269 176.870 0.017 0.000 1.081 66 L CA 2.426 57.239 54.840 -0.046 0.000 0.752 66 L CB -0.927 41.104 42.059 -0.045 0.000 0.896 66 L HN 0.222 nan 8.230 nan 0.000 0.433 67 A N -0.526 122.309 122.820 0.025 0.000 1.898 67 A HA -0.041 4.279 4.320 0.000 0.000 0.216 67 A C 2.446 180.095 177.584 0.109 0.000 1.181 67 A CA 1.668 53.741 52.037 0.060 0.000 0.620 67 A CB -1.131 17.896 19.000 0.046 0.000 0.819 67 A HN 0.580 nan 8.150 nan 0.000 0.442 68 A N -0.677 122.217 122.820 0.123 0.000 1.930 68 A HA 0.021 4.341 4.320 0.000 0.000 0.217 68 A C 2.073 179.866 177.584 0.348 0.000 1.175 68 A CA 1.609 53.770 52.037 0.206 0.000 0.627 68 A CB -0.530 18.552 19.000 0.137 0.000 0.815 68 A HN 0.587 nan 8.150 nan 0.000 0.443 69 L N 0.141 121.538 121.223 0.290 0.000 2.046 69 L HA -0.132 4.208 4.340 0.000 0.000 0.208 69 L C 2.248 179.219 176.870 0.168 0.000 1.077 69 L CA 2.559 57.471 54.840 0.120 0.000 0.747 69 L CB -0.643 41.366 42.059 -0.084 0.000 0.896 69 L HN 0.483 nan 8.230 nan 0.000 0.432 70 K N -0.750 119.737 120.400 0.144 0.000 2.026 70 K HA -0.163 4.157 4.320 0.000 0.000 0.208 70 K C 2.009 178.703 176.600 0.156 0.000 1.048 70 K CA 1.396 57.759 56.287 0.128 0.000 0.929 70 K CB -0.280 32.276 32.500 0.093 0.000 0.713 70 K HN 0.401 nan 8.250 nan 0.000 0.439 71 A N 0.416 123.363 122.820 0.213 0.000 1.978 71 A HA -0.239 4.081 4.320 0.000 0.000 0.220 71 A C 1.934 179.694 177.584 0.293 0.000 1.170 71 A CA 2.052 54.254 52.037 0.276 0.000 0.636 71 A CB -0.841 18.311 19.000 0.254 0.000 0.810 71 A HN 0.614 nan 8.150 nan 0.000 0.448 72 H N -0.281 118.930 119.070 0.235 0.000 2.284 72 H HA 0.117 4.673 4.556 -0.000 0.000 0.304 72 H C 1.697 177.236 175.328 0.351 0.000 1.069 72 H CA 1.771 57.990 56.048 0.285 0.000 1.327 72 H CB -0.266 29.657 29.762 0.270 0.000 1.387 72 H HN 0.316 nan 8.280 nan 0.000 0.498 73 L N -0.086 121.299 121.223 0.270 0.000 2.275 73 L HA -0.082 4.258 4.340 0.000 0.000 0.215 73 L C 1.820 178.834 176.870 0.240 0.000 1.119 73 L CA 1.377 56.399 54.840 0.305 0.000 0.790 73 L CB -0.153 42.051 42.059 0.242 0.000 0.919 73 L HN 0.467 nan 8.230 nan 0.000 0.443 74 E N -1.609 118.607 120.200 0.028 0.000 2.256 74 E HA -0.010 4.340 4.350 0.000 0.000 0.198 74 E C 1.268 177.661 176.600 -0.345 0.000 0.908 74 E CA 0.249 56.525 56.400 -0.207 0.000 0.915 74 E CB 0.324 29.802 29.700 -0.370 0.000 0.890 74 E HN 0.546 nan 8.360 nan 0.000 0.484 75 H N -0.460 118.595 119.070 -0.026 0.000 2.652 75 H HA 0.333 4.889 4.556 0.000 0.000 0.274 75 H C 0.224 175.488 175.328 -0.107 0.000 1.021 75 H CA -0.071 55.940 56.048 -0.062 0.000 1.187 75 H CB 0.633 30.393 29.762 -0.004 0.000 1.505 75 H HN -0.031 nan 8.280 nan 0.000 0.530 76 R N -0.105 120.363 120.500 -0.054 0.000 3.884 76 R HA -0.151 4.189 4.340 0.000 0.000 0.464 76 R C -0.746 175.633 176.300 0.132 0.000 0.963 76 R CA 0.823 56.858 56.100 -0.107 0.000 1.408 76 R CB -1.746 28.377 30.300 -0.294 0.000 2.054 76 R HN 0.311 nan 8.270 nan 0.000 0.522 77 D N 1.312 121.833 120.400 0.202 0.000 2.474 77 D HA -0.012 4.628 4.640 0.000 0.000 0.232 77 D C 0.344 176.881 176.300 0.394 0.000 1.177 77 D CA 0.957 55.103 54.000 0.243 0.000 0.876 77 D CB 0.434 41.362 40.800 0.214 0.000 1.208 77 D HN -0.031 nan 8.370 nan 0.000 0.464 78 T N 1.806 116.534 114.554 0.291 0.000 2.934 78 T HA -0.085 4.265 4.350 0.000 0.000 0.306 78 T C -0.042 174.810 174.700 0.254 0.000 1.042 78 T CA 0.391 62.656 62.100 0.275 0.000 1.145 78 T CB -0.042 68.918 68.868 0.152 0.000 0.982 78 T HN 0.185 nan 8.240 nan 0.000 0.544 79 Y N 3.348 123.632 120.300 -0.027 0.000 2.369 79 Y HA 0.412 4.962 4.550 0.000 0.000 0.337 79 Y C -0.284 175.559 175.900 -0.094 0.000 0.961 79 Y CA -1.040 56.987 58.100 -0.120 0.000 1.186 79 Y CB 0.716 38.953 38.460 -0.372 0.000 1.139 79 Y HN 0.542 nan 8.280 nan 0.000 0.494 80 D N 5.857 126.004 120.400 -0.423 0.000 2.362 80 D HA 0.285 4.925 4.640 0.000 0.000 0.232 80 D C -1.796 174.330 176.300 -0.290 0.000 1.329 80 D CA -0.065 53.737 54.000 -0.328 0.000 0.944 80 D CB 0.637 41.362 40.800 -0.125 0.000 1.471 80 D HN 0.365 nan 8.370 nan 0.000 0.533 81 V N -0.052 119.656 119.914 -0.343 0.000 3.001 81 V HA 0.775 4.895 4.120 0.000 0.000 0.314 81 V C -0.212 175.905 176.094 0.038 0.000 1.099 81 V CA -0.830 61.394 62.300 -0.127 0.000 0.989 81 V CB 2.300 34.041 31.823 -0.137 0.000 1.040 81 V HN 0.259 nan 8.190 nan 0.000 0.434 82 E N 1.606 121.897 120.200 0.151 0.000 2.199 82 E HA 0.717 5.067 4.350 0.000 0.000 0.269 82 E C -1.699 175.168 176.600 0.446 0.000 0.899 82 E CA -0.484 56.054 56.400 0.231 0.000 0.772 82 E CB 2.343 32.159 29.700 0.194 0.000 1.155 82 E HN 0.862 nan 8.360 nan 0.000 0.408 83 Y N -1.039 119.409 120.300 0.246 0.000 2.750 83 Y HA 0.551 5.101 4.550 0.000 0.000 0.335 83 Y C -1.198 174.543 175.900 -0.264 0.000 1.252 83 Y CA -1.497 56.600 58.100 -0.004 0.000 1.064 83 Y CB 0.947 39.377 38.460 -0.050 0.000 1.321 83 Y HN 0.220 nan 8.280 nan 0.000 0.451 84 R N 1.520 121.812 120.500 -0.347 0.000 2.368 84 R HA 0.710 5.050 4.340 0.000 0.000 0.302 84 R C -1.101 175.269 176.300 0.117 0.000 1.002 84 R CA -0.937 54.939 56.100 -0.373 0.000 0.929 84 R CB 1.938 31.894 30.300 -0.573 0.000 1.073 84 R HN 0.690 nan 8.270 nan 0.000 0.464 85 V N -0.200 119.782 119.914 0.113 0.000 2.735 85 V HA 0.532 4.652 4.120 0.000 0.000 0.310 85 V C -0.232 175.863 176.094 0.003 0.000 1.061 85 V CA -1.233 61.151 62.300 0.141 0.000 0.913 85 V CB 1.802 33.634 31.823 0.015 0.000 1.005 85 V HN 0.751 nan 8.190 nan 0.000 0.428 86 R N 2.836 123.197 120.500 -0.232 0.000 2.296 86 R HA 0.408 4.748 4.340 0.000 0.000 0.323 86 R C 0.491 176.599 176.300 -0.320 0.000 1.067 86 R CA 0.335 56.009 56.100 -0.709 0.000 0.946 86 R CB 0.664 30.543 30.300 -0.701 0.000 0.991 86 R HN 1.101 nan 8.270 nan 0.000 0.448 87 T N 0.871 115.238 114.554 -0.312 0.000 2.788 87 T HA 0.088 4.438 4.350 0.000 0.000 0.280 87 T C 1.329 175.920 174.700 -0.182 0.000 0.984 87 T CA -0.682 61.315 62.100 -0.172 0.000 0.972 87 T CB 1.110 69.870 68.868 -0.180 0.000 1.039 87 T HN 0.778 nan 8.240 nan 0.000 0.530 88 R N 0.522 120.836 120.500 -0.310 0.000 2.119 88 R HA -0.162 4.178 4.340 0.000 0.000 0.246 88 R C 1.806 177.919 176.300 -0.313 0.000 1.146 88 R CA 2.178 57.920 56.100 -0.596 0.000 0.962 88 R CB -0.827 28.614 30.300 -1.431 0.000 0.863 88 R HN 0.776 nan 8.270 nan 0.000 0.442 89 S N -1.150 114.380 115.700 -0.283 0.000 2.685 89 S HA 0.230 4.700 4.470 0.000 0.000 0.240 89 S C 1.068 175.558 174.600 -0.182 0.000 0.967 89 S CA 0.079 58.158 58.200 -0.202 0.000 1.009 89 S CB 0.541 63.635 63.200 -0.177 0.000 0.776 89 S HN 0.653 nan 8.310 nan 0.000 0.467 90 G N 0.809 109.477 108.800 -0.219 0.000 2.205 90 G HA2 -0.268 3.692 3.960 0.000 0.000 0.269 90 G HA3 -0.268 3.692 3.960 0.000 0.000 0.269 90 G C -0.235 174.450 174.900 -0.358 0.000 0.977 90 G CA 0.466 45.405 45.100 -0.270 0.000 0.652 90 G HN 0.590 nan 8.290 nan 0.000 0.539 91 D N -0.366 119.857 120.400 -0.295 0.000 2.210 91 D HA 0.583 5.223 4.640 0.000 0.000 0.249 91 D C 0.342 176.460 176.300 -0.303 0.000 1.062 91 D CA -0.466 53.403 54.000 -0.218 0.000 0.891 91 D CB 0.398 41.140 40.800 -0.095 0.000 1.186 91 D HN 0.047 nan 8.370 nan 0.000 0.432 92 F N 2.459 122.367 119.950 -0.069 0.000 2.396 92 F HA 0.380 4.907 4.527 -0.000 0.000 0.343 92 F C 1.215 176.976 175.800 -0.064 0.000 1.104 92 F CA -0.254 57.693 58.000 -0.088 0.000 1.161 92 F CB 0.805 39.750 39.000 -0.092 0.000 1.146 92 F HN -0.088 nan 8.300 nan 0.000 0.522 93 R N 1.661 122.207 120.500 0.078 0.000 2.854 93 R HA 0.322 4.662 4.340 0.000 0.000 0.271 93 R C -1.660 174.645 176.300 0.008 0.000 0.994 93 R CA -1.074 55.068 56.100 0.070 0.000 0.945 93 R CB 1.341 31.656 30.300 0.025 0.000 1.194 93 R HN 0.634 nan 8.270 nan 0.000 0.476 94 W N 2.629 123.938 121.300 0.016 0.000 2.365 94 W HA 0.505 5.165 4.660 0.001 0.000 0.316 94 W C 0.688 177.149 176.519 -0.097 0.000 1.164 94 W CA -0.403 56.923 57.345 -0.033 0.000 1.204 94 W CB 0.651 30.100 29.460 -0.018 0.000 1.213 94 W HN 0.434 nan 8.180 nan 0.000 0.539 95 I N 0.119 120.695 120.570 0.009 0.000 2.646 95 I HA 0.496 4.666 4.170 0.000 0.000 0.299 95 I C -0.619 175.459 176.117 -0.065 0.000 1.036 95 I CA -1.456 59.796 61.300 -0.080 0.000 1.074 95 I CB 1.937 39.779 38.000 -0.264 0.000 1.258 95 I HN 0.374 nan 8.210 nan 0.000 0.430 96 Q N 3.365 123.195 119.800 0.050 0.000 2.257 96 Q HA 0.415 4.755 4.340 0.000 0.000 0.255 96 Q C -1.124 174.897 176.000 0.034 0.000 0.920 96 Q CA -0.365 55.480 55.803 0.069 0.000 0.927 96 Q CB 1.564 30.419 28.738 0.195 0.000 1.229 96 Q HN 0.818 nan 8.270 nan 0.000 0.433 97 S N 4.285 119.937 115.700 -0.079 0.000 2.552 97 S HA 0.553 5.023 4.470 0.000 0.000 0.314 97 S C -0.994 173.452 174.600 -0.257 0.000 1.099 97 S CA -0.673 57.503 58.200 -0.040 0.000 1.070 97 S CB 0.701 64.009 63.200 0.179 0.000 0.998 97 S HN 0.649 nan 8.310 nan 0.000 0.474 98 R N 2.128 122.286 120.500 -0.570 0.000 2.832 98 R HA 0.841 5.181 4.340 0.000 0.000 0.271 98 R C -0.014 176.149 176.300 -0.230 0.000 0.996 98 R CA -0.778 54.982 56.100 -0.567 0.000 0.977 98 R CB 1.945 31.586 30.300 -1.098 0.000 1.168 98 R HN 0.804 nan 8.270 nan 0.000 0.482 99 G N 0.445 109.207 108.800 -0.063 0.000 2.368 99 G HA2 0.288 4.248 3.960 0.000 0.000 0.293 99 G HA3 0.288 4.248 3.960 0.000 0.000 0.293 99 G C -2.124 172.676 174.900 -0.168 0.000 1.467 99 G CA -0.470 44.523 45.100 -0.179 0.000 0.804 99 G HN 0.328 nan 8.290 nan 0.000 0.535 100 Q N -0.254 119.453 119.800 -0.156 0.000 2.263 100 Q HA 0.727 5.067 4.340 0.000 0.000 0.266 100 Q C -0.253 175.734 176.000 -0.022 0.000 1.002 100 Q CA -0.068 55.742 55.803 0.013 0.000 0.790 100 Q CB 1.700 30.453 28.738 0.026 0.000 1.272 100 Q HN 1.343 nan 8.270 nan 0.000 0.435 101 A N 3.318 126.202 122.820 0.107 0.000 2.287 101 A HA 0.762 5.082 4.320 0.000 0.000 0.273 101 A C -1.122 175.897 177.584 -0.943 0.000 1.091 101 A CA -0.336 51.409 52.037 -0.486 0.000 0.817 101 A CB 0.516 19.091 19.000 -0.709 0.000 1.069 101 A HN 0.644 nan 8.150 nan 0.000 0.492 102 L N 0.917 121.504 121.223 -1.060 0.000 2.362 102 L HA 0.472 4.812 4.340 0.000 0.000 0.275 102 L C -0.724 175.491 176.870 -1.090 0.000 0.998 102 L CA -0.022 54.245 54.840 -0.955 0.000 0.820 102 L CB 1.503 43.029 42.059 -0.889 0.000 1.270 102 L HN 0.706 nan 8.230 nan 0.000 0.415 103 W N 1.759 122.944 121.300 -0.193 0.000 2.627 103 W HA 0.376 5.036 4.660 -0.001 0.000 0.339 103 W C 0.051 176.707 176.519 0.228 0.000 1.058 103 W CA -0.748 56.594 57.345 -0.004 0.000 1.223 103 W CB 1.885 31.333 29.460 -0.019 0.000 1.389 103 W HN 0.600 nan 8.180 nan 0.000 0.541 104 N N -0.543 118.450 118.700 0.490 0.000 2.366 104 N HA 0.004 4.744 4.740 0.000 0.000 0.277 104 N C 0.936 176.569 175.510 0.205 0.000 1.275 104 N CA 0.023 53.255 53.050 0.303 0.000 0.964 104 N CB -0.203 38.385 38.487 0.168 0.000 1.167 104 N HN 0.263 nan 8.380 nan 0.000 0.568 105 S N -2.747 113.022 115.700 0.114 0.000 2.515 105 S HA 0.026 4.496 4.470 0.000 0.000 0.231 105 S C 1.475 176.108 174.600 0.056 0.000 0.987 105 S CA 0.334 58.579 58.200 0.074 0.000 0.936 105 S CB -0.737 62.489 63.200 0.043 0.000 0.766 105 S HN 0.778 nan 8.310 nan 0.000 0.528 106 A N 0.814 123.674 122.820 0.068 0.000 2.238 106 A HA 0.572 4.892 4.320 0.000 0.000 0.208 106 A C 1.758 179.372 177.584 0.051 0.000 1.177 106 A CA 0.396 52.462 52.037 0.048 0.000 0.804 106 A CB -1.186 17.841 19.000 0.045 0.000 0.823 106 A HN 1.429 nan 8.150 nan 0.000 0.482 107 G N -0.655 108.190 108.800 0.074 0.000 2.162 107 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 107 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 107 G C -0.130 174.890 174.900 0.199 0.000 0.976 107 G CA 0.433 45.553 45.100 0.033 0.000 0.655 107 G HN 0.636 nan 8.290 nan 0.000 0.533 108 E N 1.010 121.370 120.200 0.266 0.000 2.216 108 E HA 0.423 4.773 4.350 0.000 0.000 0.279 108 E C -2.549 174.229 176.600 0.296 0.000 0.997 108 E CA -2.081 54.474 56.400 0.258 0.000 0.817 108 E CB 1.520 31.304 29.700 0.139 0.000 1.096 108 E HN 0.125 nan 8.360 nan 0.000 0.393 109 P HA 0.008 nan 4.420 nan 0.000 0.276 109 P C -0.779 176.428 177.300 -0.156 0.000 1.235 109 P CA 0.187 63.131 63.100 -0.261 0.000 0.772 109 P CB 0.139 31.665 31.700 -0.290 0.000 0.871 110 Y N 2.113 122.283 120.300 -0.217 0.000 2.426 110 Y HA 0.513 5.063 4.550 -0.000 0.000 0.249 110 Y C 0.674 176.446 175.900 -0.213 0.000 1.103 110 Y CA -0.322 57.668 58.100 -0.184 0.000 1.256 110 Y CB 0.489 38.878 38.460 -0.118 0.000 1.208 110 Y HN 0.164 nan 8.280 nan 0.000 0.519 114 G N 1.787 109.776 108.800 -1.352 0.000 2.561 114 G HA2 0.798 4.758 3.960 0.000 0.000 0.310 114 G HA3 0.798 4.758 3.960 0.000 0.000 0.310 114 G C -1.952 172.367 174.900 -0.968 0.000 1.292 114 G CA -0.046 44.286 45.100 -1.279 0.000 0.811 114 G HN 1.231 nan 8.290 nan 0.000 0.482 115 W N -0.622 120.483 121.300 -0.326 0.000 3.032 115 W HA 0.786 5.446 4.660 0.001 0.000 0.341 115 W C -0.846 175.972 176.519 0.500 0.000 1.202 115 W CA -1.264 56.171 57.345 0.150 0.000 1.132 115 W CB 0.802 30.358 29.460 0.161 0.000 1.465 115 W HN 0.820 nan 8.180 nan 0.000 0.576 119 V N 1.663 121.633 119.914 0.092 0.000 3.043 119 V HA 0.272 4.392 4.120 0.000 0.000 0.357 119 V C 1.512 177.642 176.094 0.060 0.000 1.372 119 V CA 0.251 62.590 62.300 0.065 0.000 1.214 119 V CB 0.107 31.962 31.823 0.053 0.000 1.224 119 V HN 0.423 nan 8.190 nan 0.000 0.507 120 T N 0.772 115.397 114.554 0.118 0.000 2.652 120 T HA -0.178 4.172 4.350 0.000 0.000 0.267 120 T C 1.496 176.224 174.700 0.046 0.000 1.039 120 T CA 2.445 64.643 62.100 0.163 0.000 1.153 120 T CB -0.302 68.677 68.868 0.185 0.000 0.863 120 T HN 0.554 nan 8.240 nan 0.000 0.428 121 D N 0.472 120.888 120.400 0.026 0.000 2.144 121 D HA -0.065 4.575 4.640 0.000 0.000 0.199 121 D C 2.231 178.507 176.300 -0.040 0.000 0.984 121 D CA 0.836 54.835 54.000 -0.001 0.000 0.834 121 D CB -0.304 40.498 40.800 0.003 0.000 0.955 121 D HN 0.340 nan 8.370 nan 0.000 0.465 122 R N 0.831 121.297 120.500 -0.057 0.000 2.081 122 R HA -0.110 4.230 4.340 0.000 0.000 0.235 122 R C 1.796 178.002 176.300 -0.156 0.000 1.131 122 R CA 1.147 57.194 56.100 -0.088 0.000 0.960 122 R CB 0.167 30.419 30.300 -0.081 0.000 0.856 122 R HN -0.067 nan 8.270 nan 0.000 0.436 123 K N 0.569 120.821 120.400 -0.246 0.000 2.148 123 K HA -0.105 4.215 4.320 0.000 0.000 0.204 123 K C 2.159 178.581 176.600 -0.296 0.000 1.050 123 K CA 1.236 57.248 56.287 -0.458 0.000 0.942 123 K CB -0.175 31.694 32.500 -1.051 0.000 0.724 123 K HN 0.310 nan 8.250 nan 0.000 0.446 124 R N 0.902 121.314 120.500 -0.147 0.000 2.073 124 R HA -0.116 4.224 4.340 0.000 0.000 0.234 124 R C 1.813 178.076 176.300 -0.062 0.000 1.134 124 R CA 1.609 57.675 56.100 -0.057 0.000 0.952 124 R CB -0.146 30.151 30.300 -0.004 0.000 0.850 124 R HN 0.161 nan 8.270 nan 0.000 0.433 125 D N 0.226 120.585 120.400 -0.068 0.000 2.149 125 D HA -0.103 4.537 4.640 0.000 0.000 0.201 125 D C 1.691 177.950 176.300 -0.069 0.000 0.972 125 D CA 0.993 54.959 54.000 -0.056 0.000 0.835 125 D CB -0.062 40.710 40.800 -0.046 0.000 0.966 125 D HN 0.313 nan 8.370 nan 0.000 0.476 126 E N 0.419 120.558 120.200 -0.101 0.000 2.051 126 E HA -0.191 4.159 4.350 0.000 0.000 0.192 126 E C 1.525 178.068 176.600 -0.094 0.000 0.991 126 E CA 1.141 57.477 56.400 -0.106 0.000 0.799 126 E CB 0.012 29.621 29.700 -0.151 0.000 0.748 126 E HN 0.195 nan 8.360 nan 0.000 0.449 127 D N 0.131 120.468 120.400 -0.105 0.000 2.117 127 D HA -0.093 4.547 4.640 0.000 0.000 0.198 127 D C 1.901 178.177 176.300 -0.041 0.000 0.982 127 D CA 1.297 55.255 54.000 -0.070 0.000 0.828 127 D CB -0.008 40.758 40.800 -0.057 0.000 0.967 127 D HN 0.151 nan 8.370 nan 0.000 0.464 128 A N 0.297 123.095 122.820 -0.037 0.000 1.892 128 A HA -0.176 4.144 4.320 0.000 0.000 0.218 128 A C 2.187 179.756 177.584 -0.025 0.000 1.188 128 A CA 1.732 53.755 52.037 -0.023 0.000 0.631 128 A CB -1.098 17.889 19.000 -0.021 0.000 0.822 128 A HN 0.416 nan 8.150 nan 0.000 0.447 129 L N -0.304 120.899 121.223 -0.032 0.000 2.017 129 L HA -0.141 4.199 4.340 0.000 0.000 0.208 129 L C 2.451 179.304 176.870 -0.027 0.000 1.073 129 L CA 2.539 57.362 54.840 -0.029 0.000 0.745 129 L CB -0.645 41.393 42.059 -0.035 0.000 0.894 129 L HN 0.452 nan 8.230 nan 0.000 0.432 130 R N -0.840 119.640 120.500 -0.034 0.000 2.103 130 R HA -0.158 4.182 4.340 0.000 0.000 0.242 130 R C 2.076 178.364 176.300 -0.021 0.000 1.142 130 R CA 2.095 58.177 56.100 -0.030 0.000 0.960 130 R CB -0.361 29.916 30.300 -0.038 0.000 0.858 130 R HN 0.407 nan 8.270 nan 0.000 0.439 131 V N 0.061 119.964 119.914 -0.018 0.000 2.358 131 V HA -0.202 3.918 4.120 0.000 0.000 0.246 131 V C 2.285 178.373 176.094 -0.010 0.000 1.047 131 V CA 1.927 64.220 62.300 -0.012 0.000 1.035 131 V CB -0.299 31.520 31.823 -0.008 0.000 0.658 131 V HN 0.359 nan 8.190 nan 0.000 0.452 132 S N -0.355 115.338 115.700 -0.012 0.000 2.374 132 S HA -0.249 4.221 4.470 0.000 0.000 0.227 132 S C 2.113 176.707 174.600 -0.010 0.000 1.037 132 S CA 1.816 60.010 58.200 -0.010 0.000 1.024 132 S CB -0.297 62.895 63.200 -0.012 0.000 0.861 132 S HN 0.550 nan 8.310 nan 0.000 0.456 133 R N 0.771 121.264 120.500 -0.012 0.000 2.073 133 R HA -0.069 4.271 4.340 0.000 0.000 0.234 133 R C 2.475 178.769 176.300 -0.010 0.000 1.134 133 R CA 1.422 57.515 56.100 -0.012 0.000 0.952 133 R CB -0.290 30.002 30.300 -0.014 0.000 0.850 133 R HN 0.490 nan 8.270 nan 0.000 0.433 134 E N 1.152 121.346 120.200 -0.010 0.000 2.038 134 E HA -0.242 4.108 4.350 0.000 0.000 0.195 134 E C 1.732 178.328 176.600 -0.006 0.000 1.000 134 E CA 1.601 57.997 56.400 -0.008 0.000 0.803 134 E CB 0.111 29.806 29.700 -0.008 0.000 0.750 134 E HN 0.335 nan 8.360 nan 0.000 0.448 135 E N 0.031 120.228 120.200 -0.006 0.000 2.160 135 E HA -0.214 4.136 4.350 0.000 0.000 0.195 135 E C 2.074 178.671 176.600 -0.005 0.000 0.991 135 E CA 0.900 57.297 56.400 -0.005 0.000 0.810 135 E CB -0.086 29.612 29.700 -0.004 0.000 0.742 135 E HN 0.211 nan 8.360 nan 0.000 0.466 136 L N 0.999 122.219 121.223 -0.005 0.000 2.093 136 L HA -0.101 4.239 4.340 0.000 0.000 0.208 136 L C 1.892 178.759 176.870 -0.005 0.000 1.085 136 L CA 1.602 56.438 54.840 -0.005 0.000 0.755 136 L CB -0.029 42.026 42.059 -0.006 0.000 0.904 136 L HN -0.109 nan 8.230 nan 0.000 0.435 137 R N -0.969 119.528 120.500 -0.005 0.000 2.235 137 R HA -0.041 4.299 4.340 0.000 0.000 0.213 137 R C 1.790 178.087 176.300 -0.004 0.000 1.059 137 R CA 0.592 56.690 56.100 -0.005 0.000 0.997 137 R CB -0.115 30.182 30.300 -0.005 0.000 0.884 137 R HN 0.241 nan 8.270 nan 0.000 0.462 138 R N -0.135 120.363 120.500 -0.004 0.000 2.310 138 R HA 0.176 4.516 4.340 0.000 0.000 0.202 138 R C 0.425 176.723 176.300 -0.003 0.000 0.933 138 R CA 0.199 56.297 56.100 -0.003 0.000 1.054 138 R CB 0.207 30.505 30.300 -0.003 0.000 0.985 138 R HN 0.062 nan 8.270 nan 0.000 0.489 139 L N 0.000 121.221 121.223 -0.003 0.000 2.949 139 L HA 0.000 4.340 4.340 0.000 0.000 0.249 139 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 139 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502