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_B 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 0.000 176.651 176.600 0.085 0.000 1.382 6 E CA 0.000 56.457 56.400 0.095 0.000 0.976 6 E CB 0.000 29.752 29.700 0.087 0.000 0.812 7 R N 0.214 120.769 120.500 0.091 0.000 2.094 7 R HA -0.157 4.183 4.340 0.000 0.000 0.239 7 R C 2.369 178.737 176.300 0.113 0.000 1.137 7 R CA 2.108 58.258 56.100 0.082 0.000 0.943 7 R CB -0.605 29.747 30.300 0.087 0.000 0.850 7 R HN 0.251 nan 8.270 nan 0.000 0.433 8 F N 2.102 122.050 119.950 -0.004 0.000 2.063 8 F HA -0.308 4.219 4.527 0.000 0.000 0.298 8 F C 2.453 178.243 175.800 -0.016 0.000 1.109 8 F CA 1.782 59.781 58.000 -0.001 0.000 1.212 8 F CB -0.211 38.806 39.000 0.028 0.000 0.973 8 F HN -0.002 nan 8.300 nan 0.000 0.480 9 Q N 0.019 119.796 119.800 -0.038 0.000 2.096 9 Q HA -0.051 4.289 4.340 0.000 0.000 0.197 9 Q C 2.572 178.506 176.000 -0.110 0.000 0.964 9 Q CA 1.264 56.986 55.803 -0.135 0.000 0.838 9 Q CB -0.629 28.102 28.738 -0.013 0.000 0.906 9 Q HN 0.457 nan 8.270 nan 0.000 0.444 10 L N 0.223 121.415 121.223 -0.051 0.000 2.046 10 L HA -0.150 4.190 4.340 0.000 0.000 0.208 10 L C 2.418 179.236 176.870 -0.087 0.000 1.077 10 L CA 1.347 56.155 54.840 -0.053 0.000 0.747 10 L CB -0.864 41.181 42.059 -0.022 0.000 0.896 10 L HN 0.121 nan 8.230 nan 0.000 0.432 11 A N -0.144 122.616 122.820 -0.100 0.000 1.898 11 A HA -0.115 4.205 4.320 0.000 0.000 0.216 11 A C 2.401 179.852 177.584 -0.221 0.000 1.181 11 A CA 1.342 53.294 52.037 -0.142 0.000 0.620 11 A CB -0.769 18.156 19.000 -0.126 0.000 0.819 11 A HN 0.146 nan 8.150 nan 0.000 0.442 12 V N -0.307 119.433 119.914 -0.290 0.000 2.231 12 V HA -0.302 3.819 4.120 0.000 0.000 0.250 12 V C 2.865 178.819 176.094 -0.232 0.000 1.058 12 V CA 2.652 64.751 62.300 -0.335 0.000 1.022 12 V CB -0.765 30.819 31.823 -0.398 0.000 0.640 12 V HN 0.659 nan 8.190 nan 0.000 0.445 13 S N -0.417 115.176 115.700 -0.178 0.000 2.402 13 S HA -0.080 4.390 4.470 0.000 0.000 0.229 13 S C 1.948 176.450 174.600 -0.163 0.000 1.021 13 S CA 1.426 59.533 58.200 -0.156 0.000 0.974 13 S CB -0.414 62.724 63.200 -0.102 0.000 0.800 13 S HN 0.694 nan 8.310 nan 0.000 0.484 14 G N 0.187 108.901 108.800 -0.143 0.000 2.448 14 G HA2 0.107 4.068 3.960 0.000 0.000 0.218 14 G HA3 0.107 4.068 3.960 0.000 0.000 0.218 14 G C 1.393 176.204 174.900 -0.149 0.000 1.135 14 G CA 0.668 45.692 45.100 -0.127 0.000 0.784 14 G HN 0.619 nan 8.290 nan 0.000 0.543 15 A N -0.378 122.330 122.820 -0.187 0.000 2.208 15 A HA 0.445 4.765 4.320 0.000 0.000 0.209 15 A C 1.671 179.142 177.584 -0.190 0.000 1.161 15 A CA 1.320 53.235 52.037 -0.203 0.000 0.782 15 A CB -0.295 18.533 19.000 -0.286 0.000 0.816 15 A HN 0.983 nan 8.150 nan 0.000 0.477 16 S N -2.456 113.105 115.700 -0.233 0.000 3.641 16 S HA -0.145 4.325 4.470 0.000 0.000 0.346 16 S C 0.272 174.804 174.600 -0.113 0.000 1.074 16 S CA 0.618 58.630 58.200 -0.314 0.000 1.026 16 S CB -1.941 61.150 63.200 -0.183 0.000 0.908 16 S HN 1.840 nan 8.310 nan 0.000 0.479 17 A N 0.465 123.219 122.820 -0.111 0.000 2.303 17 A HA 0.797 5.118 4.320 0.000 0.000 0.317 17 A C 0.698 178.364 177.584 0.137 0.000 1.149 17 A CA 0.087 52.130 52.037 0.010 0.000 0.822 17 A CB 1.080 19.976 19.000 -0.174 0.000 1.131 17 A HN 1.174 nan 8.150 nan 0.000 0.493 18 G N 0.335 109.284 108.800 0.248 0.000 2.400 18 G HA2 0.549 4.509 3.960 0.000 0.000 0.301 18 G HA3 0.549 4.509 3.960 0.000 0.000 0.301 18 G C -0.563 174.583 174.900 0.409 0.000 1.154 18 G CA -0.557 44.738 45.100 0.326 0.000 0.852 18 G HN 0.673 nan 8.290 nan 0.000 0.511 19 L N 1.561 122.991 121.223 0.345 0.000 2.331 19 L HA 0.664 5.005 4.340 0.000 0.000 0.275 19 L C -0.193 176.860 176.870 0.304 0.000 1.022 19 L CA -0.983 54.018 54.840 0.268 0.000 0.812 19 L CB 1.636 43.817 42.059 0.203 0.000 1.257 19 L HN 0.692 nan 8.230 nan 0.000 0.435 20 W N 0.834 122.268 121.300 0.223 0.000 3.083 20 W HA 0.581 5.241 4.660 0.001 0.000 0.333 20 W C -1.736 174.905 176.519 0.202 0.000 1.217 20 W CA -0.735 56.637 57.345 0.045 0.000 1.170 20 W CB 1.770 31.210 29.460 -0.033 0.000 1.437 20 W HN 0.381 nan 8.180 nan 0.000 0.557 21 D N 1.528 122.233 120.400 0.509 0.000 2.602 21 D HA 0.207 4.848 4.640 0.000 0.000 0.245 21 D C -1.811 174.786 176.300 0.495 0.000 1.325 21 D CA -0.017 54.224 54.000 0.401 0.000 0.952 21 D CB 1.376 42.379 40.800 0.339 0.000 1.317 21 D HN 0.459 nan 8.370 nan 0.000 0.577 22 W N 4.316 125.799 121.300 0.305 0.000 2.573 22 W HA 0.452 5.113 4.660 0.000 0.000 0.326 22 W C -0.740 175.832 176.519 0.089 0.000 1.049 22 W CA -0.819 56.640 57.345 0.189 0.000 1.220 22 W CB 1.064 30.654 29.460 0.216 0.000 1.373 22 W HN 0.156 nan 8.180 nan 0.000 0.507 23 N N 6.817 125.344 118.700 -0.288 0.000 2.439 23 N HA 0.268 5.008 4.740 0.000 0.000 0.249 23 N C -1.986 172.902 175.510 -1.037 0.000 1.003 23 N CA -1.958 50.809 53.050 -0.471 0.000 0.942 23 N CB 2.074 40.432 38.487 -0.214 0.000 1.115 23 N HN 0.147 nan 8.380 nan 0.000 0.505 24 P HA 0.021 nan 4.420 nan 0.000 0.230 24 P C 0.506 177.460 177.300 -0.577 0.000 1.158 24 P CA 1.073 63.343 63.100 -1.383 0.000 0.769 24 P CB 0.491 31.588 31.700 -1.005 0.000 0.807 25 K N -1.253 118.923 120.400 -0.373 0.000 2.202 25 K HA 0.028 4.348 4.320 0.000 0.000 0.201 25 K C 1.923 178.444 176.600 -0.132 0.000 1.051 25 K CA 1.706 57.884 56.287 -0.183 0.000 0.977 25 K CB -0.267 32.165 32.500 -0.113 0.000 0.792 25 K HN 0.213 nan 8.250 nan 0.000 0.469 26 T N -3.639 110.827 114.554 -0.146 0.000 3.023 26 T HA 0.198 4.548 4.350 0.000 0.000 0.249 26 T C 1.472 176.144 174.700 -0.048 0.000 1.050 26 T CA 0.738 62.791 62.100 -0.077 0.000 1.088 26 T CB 0.744 69.578 68.868 -0.057 0.000 0.946 26 T HN 0.286 nan 8.240 nan 0.000 0.480 27 G N 1.373 110.116 108.800 -0.095 0.000 2.176 27 G HA2 0.012 3.973 3.960 0.000 0.000 0.232 27 G HA3 0.012 3.973 3.960 0.000 0.000 0.232 27 G C 0.462 175.457 174.900 0.158 0.000 0.986 27 G CA 0.032 45.181 45.100 0.081 0.000 0.643 27 G HN 1.119 nan 8.290 nan 0.000 0.522 31 L N 6.691 127.455 121.223 -0.765 0.000 2.295 31 L HA 0.542 4.882 4.340 0.000 0.000 0.281 31 L C 0.381 176.741 176.870 -0.851 0.000 1.018 31 L CA -0.948 53.353 54.840 -0.897 0.000 0.841 31 L CB 1.489 43.135 42.059 -0.688 0.000 1.218 31 L HN 0.778 nan 8.230 nan 0.000 0.424 32 S N 2.265 117.465 115.700 -0.833 0.000 2.580 32 S HA 0.190 4.660 4.470 0.000 0.000 0.266 32 S C -1.770 172.800 174.600 -0.050 0.000 1.354 32 S CA -0.814 57.173 58.200 -0.355 0.000 1.008 32 S CB 0.684 63.871 63.200 -0.021 0.000 0.898 32 S HN 0.378 nan 8.310 nan 0.000 0.555 33 P HA -0.115 nan 4.420 nan 0.000 0.216 33 P C 1.139 178.504 177.300 0.110 0.000 1.150 33 P CA 1.496 64.642 63.100 0.077 0.000 0.837 33 P CB -0.110 31.649 31.700 0.099 0.000 0.786 34 H N -2.324 116.792 119.070 0.076 0.000 2.462 34 H HA -0.010 4.546 4.556 0.001 0.000 0.292 34 H C 1.716 177.110 175.328 0.110 0.000 1.049 34 H CA 0.825 56.916 56.048 0.073 0.000 1.334 34 H CB -0.776 29.010 29.762 0.040 0.000 1.404 34 H HN 0.014 nan 8.280 nan 0.000 0.544 35 F N 1.370 121.325 119.950 0.008 0.000 2.095 35 F HA -0.229 4.298 4.527 0.000 0.000 0.298 35 F C 2.032 177.786 175.800 -0.078 0.000 1.104 35 F CA 1.627 59.622 58.000 -0.008 0.000 1.232 35 F CB 0.028 39.028 39.000 0.001 0.000 0.987 35 F HN 0.059 nan 8.300 nan 0.000 0.475 36 K N 0.085 120.639 120.400 0.256 0.000 2.026 36 K HA -0.234 4.086 4.320 0.000 0.000 0.208 36 K C 2.019 178.644 176.600 0.041 0.000 1.048 36 K CA 1.672 58.053 56.287 0.158 0.000 0.929 36 K CB -0.355 32.191 32.500 0.076 0.000 0.713 36 K HN 0.039 nan 8.250 nan 0.000 0.439 37 K N 1.698 122.032 120.400 -0.110 0.000 2.044 37 K HA -0.107 4.213 4.320 0.000 0.000 0.210 37 K C 0.862 177.308 176.600 -0.257 0.000 1.049 37 K CA 1.131 57.280 56.287 -0.230 0.000 0.927 37 K CB -0.482 31.754 32.500 -0.440 0.000 0.713 37 K HN 0.050 nan 8.250 nan 0.000 0.443 41 Y N 2.067 122.312 120.300 -0.091 0.000 2.360 41 Y HA 0.539 5.090 4.550 0.000 0.000 0.337 41 Y C 0.558 176.376 175.900 -0.137 0.000 1.039 41 Y CA -1.002 57.039 58.100 -0.098 0.000 1.109 41 Y CB 1.099 39.516 38.460 -0.072 0.000 1.201 41 Y HN -0.057 nan 8.280 nan 0.000 0.458 42 E N 1.325 121.478 120.200 -0.079 0.000 2.418 42 E HA -0.106 4.245 4.350 0.000 0.000 0.261 42 E C 0.295 176.728 176.600 -0.277 0.000 1.070 42 E CA 0.159 56.416 56.400 -0.240 0.000 0.931 42 E CB 0.741 30.159 29.700 -0.471 0.000 0.954 42 E HN 0.742 nan 8.360 nan 0.000 0.439 43 D N 0.539 120.807 120.400 -0.221 0.000 2.378 43 D HA -0.148 4.492 4.640 0.000 0.000 0.222 43 D C 1.261 177.544 176.300 -0.029 0.000 0.980 43 D CA 1.093 55.053 54.000 -0.066 0.000 0.907 43 D CB 0.139 40.953 40.800 0.025 0.000 0.899 43 D HN 0.553 nan 8.370 nan 0.000 0.527 44 H N -2.381 116.728 119.070 0.065 0.000 2.893 44 H HA 0.322 4.878 4.556 0.000 0.000 0.270 44 H C 0.963 176.328 175.328 0.062 0.000 1.095 44 H CA -0.140 55.940 56.048 0.054 0.000 1.186 44 H CB 0.116 29.906 29.762 0.045 0.000 1.562 44 H HN 0.179 nan 8.280 nan 0.000 0.536 45 E N 1.238 121.421 120.200 -0.028 0.000 2.230 45 E HA 0.175 4.525 4.350 0.000 0.000 0.192 45 E C 0.303 176.974 176.600 0.119 0.000 0.987 45 E CA 0.138 56.616 56.400 0.130 0.000 0.841 45 E CB 0.817 30.595 29.700 0.130 0.000 0.783 45 E HN 0.338 nan 8.360 nan 0.000 0.481 46 L N 2.032 123.270 121.223 0.025 0.000 2.325 46 L HA 0.358 4.699 4.340 0.000 0.000 0.278 46 L C -2.308 174.533 176.870 -0.049 0.000 1.023 46 L CA -2.456 52.325 54.840 -0.099 0.000 0.811 46 L CB 1.207 43.102 42.059 -0.273 0.000 1.249 46 L HN -0.205 nan 8.230 nan 0.000 0.431 47 P HA 0.027 nan 4.420 nan 0.000 0.268 47 P C -0.298 176.982 177.300 -0.033 0.000 1.208 47 P CA -0.177 62.910 63.100 -0.022 0.000 0.777 47 P CB 0.750 32.435 31.700 -0.025 0.000 0.875 48 D N 0.392 120.800 120.400 0.014 0.000 2.097 48 D HA -0.103 4.538 4.640 0.000 0.000 0.197 48 D C 0.332 176.658 176.300 0.043 0.000 0.984 48 D CA 1.492 55.517 54.000 0.041 0.000 0.826 48 D CB 0.106 40.983 40.800 0.127 0.000 0.973 48 D HN 0.496 nan 8.370 nan 0.000 0.460 49 E N 0.306 120.541 120.200 0.059 0.000 2.145 49 E HA 0.311 4.661 4.350 0.000 0.000 0.262 49 E C -0.186 176.421 176.600 0.011 0.000 0.883 49 E CA -0.470 55.965 56.400 0.058 0.000 0.748 49 E CB 1.032 30.792 29.700 0.101 0.000 1.140 49 E HN 0.127 nan 8.360 nan 0.000 0.417 50 I N 0.527 121.083 120.570 -0.024 0.000 2.970 50 I HA 0.591 4.761 4.170 0.000 0.000 0.310 50 I C -0.198 175.925 176.117 0.010 0.000 1.010 50 I CA -0.421 60.862 61.300 -0.028 0.000 1.228 50 I CB 1.603 39.562 38.000 -0.070 0.000 1.433 50 I HN 0.287 nan 8.210 nan 0.000 0.573 56 S N 0.452 116.168 115.700 0.027 0.000 2.603 56 S HA 0.257 4.727 4.470 0.000 0.000 0.220 56 S C 1.146 175.830 174.600 0.139 0.000 0.967 56 S CA -0.171 58.059 58.200 0.050 0.000 0.920 56 S CB -0.083 63.137 63.200 0.034 0.000 0.773 56 S HN 0.130 nan 8.310 nan 0.000 0.529 57 I N 2.775 123.424 120.570 0.133 0.000 2.638 57 I HA 0.098 4.268 4.170 0.000 0.000 0.286 57 I C 1.178 177.429 176.117 0.222 0.000 1.088 57 I CA -0.572 60.840 61.300 0.186 0.000 1.397 57 I CB 0.301 38.316 38.000 0.026 0.000 1.414 57 I HN 0.290 nan 8.210 nan 0.000 0.566 58 H N 7.709 126.821 119.070 0.070 0.000 3.001 58 H HA 0.008 4.565 4.556 0.001 0.000 0.334 58 H C -1.889 173.333 175.328 -0.177 0.000 1.034 58 H CA -1.005 54.868 56.048 -0.293 0.000 1.420 58 H CB 1.339 30.643 29.762 -0.764 0.000 1.405 58 H HN 0.316 nan 8.280 nan 0.000 0.593 59 P HA -0.134 nan 4.420 nan 0.000 0.217 59 P C 0.621 177.946 177.300 0.042 0.000 1.148 59 P CA 1.365 64.393 63.100 -0.121 0.000 0.828 59 P CB 0.308 31.889 31.700 -0.199 0.000 0.783 60 D N -1.504 119.089 120.400 0.322 0.000 2.363 60 D HA -0.049 4.591 4.640 0.000 0.000 0.226 60 D C 0.788 177.104 176.300 0.027 0.000 1.020 60 D CA 0.817 54.908 54.000 0.151 0.000 0.892 60 D CB -0.256 40.609 40.800 0.109 0.000 0.900 60 D HN 0.196 nan 8.370 nan 0.000 0.531 61 D N -0.722 119.692 120.400 0.022 0.000 2.449 61 D HA 0.082 4.722 4.640 0.000 0.000 0.210 61 D C 1.895 178.135 176.300 -0.100 0.000 1.094 61 D CA -0.056 53.905 54.000 -0.064 0.000 0.846 61 D CB 0.408 41.149 40.800 -0.098 0.000 1.003 61 D HN -0.017 nan 8.370 nan 0.000 0.504 62 R N 0.989 121.446 120.500 -0.072 0.000 2.075 62 R HA 0.014 4.354 4.340 0.000 0.000 0.232 62 R C 2.089 178.335 176.300 -0.091 0.000 1.126 62 R CA 1.415 57.455 56.100 -0.100 0.000 0.963 62 R CB -0.067 30.197 30.300 -0.059 0.000 0.858 62 R HN 0.071 nan 8.270 nan 0.000 0.435 63 A N 0.562 123.349 122.820 -0.055 0.000 1.858 63 A HA -0.206 4.114 4.320 0.000 0.000 0.216 63 A C 2.093 179.653 177.584 -0.039 0.000 1.190 63 A CA 1.596 53.611 52.037 -0.037 0.000 0.617 63 A CB -0.571 18.418 19.000 -0.018 0.000 0.827 63 A HN 0.312 nan 8.150 nan 0.000 0.443 64 R N -0.467 120.006 120.500 -0.045 0.000 2.103 64 R HA -0.140 4.200 4.340 0.000 0.000 0.242 64 R C 1.874 178.137 176.300 -0.062 0.000 1.142 64 R CA 2.058 58.135 56.100 -0.039 0.000 0.960 64 R CB -0.408 29.873 30.300 -0.032 0.000 0.858 64 R HN 0.318 nan 8.270 nan 0.000 0.439 65 V N 0.813 120.641 119.914 -0.143 0.000 2.453 65 V HA -0.181 3.939 4.120 0.000 0.000 0.247 65 V C 2.194 178.241 176.094 -0.078 0.000 1.048 65 V CA 1.142 63.321 62.300 -0.202 0.000 1.049 65 V CB -0.398 31.090 31.823 -0.557 0.000 0.672 65 V HN 0.289 nan 8.190 nan 0.000 0.457 66 L N 0.854 122.027 121.223 -0.084 0.000 2.042 66 L HA -0.164 4.176 4.340 0.000 0.000 0.210 66 L C 2.481 179.369 176.870 0.031 0.000 1.076 66 L CA 2.426 57.247 54.840 -0.032 0.000 0.749 66 L CB -0.809 41.230 42.059 -0.033 0.000 0.893 66 L HN 0.269 nan 8.230 nan 0.000 0.432 67 A N -1.204 121.634 122.820 0.032 0.000 1.930 67 A HA -0.031 4.290 4.320 0.000 0.000 0.217 67 A C 2.404 180.054 177.584 0.111 0.000 1.175 67 A CA 1.486 53.561 52.037 0.063 0.000 0.627 67 A CB -0.944 18.081 19.000 0.042 0.000 0.815 67 A HN 0.495 nan 8.150 nan 0.000 0.443 68 A N -0.520 122.370 122.820 0.116 0.000 1.930 68 A HA 0.039 4.359 4.320 0.000 0.000 0.217 68 A C 2.117 179.925 177.584 0.374 0.000 1.175 68 A CA 1.611 53.761 52.037 0.189 0.000 0.627 68 A CB -0.552 18.492 19.000 0.073 0.000 0.815 68 A HN 0.603 nan 8.150 nan 0.000 0.443 69 L N 0.100 121.527 121.223 0.341 0.000 1.988 69 L HA -0.105 4.236 4.340 0.000 0.000 0.207 69 L C 2.346 179.339 176.870 0.205 0.000 1.071 69 L CA 2.674 57.639 54.840 0.207 0.000 0.744 69 L CB -0.539 41.517 42.059 -0.004 0.000 0.893 69 L HN 0.435 nan 8.230 nan 0.000 0.433 70 K N -0.678 119.819 120.400 0.162 0.000 2.147 70 K HA -0.166 4.154 4.320 0.000 0.000 0.205 70 K C 1.878 178.585 176.600 0.177 0.000 1.049 70 K CA 1.270 57.648 56.287 0.153 0.000 0.936 70 K CB -0.191 32.377 32.500 0.113 0.000 0.722 70 K HN 0.471 nan 8.250 nan 0.000 0.446 71 A N 0.247 123.200 122.820 0.221 0.000 1.930 71 A HA -0.189 4.131 4.320 0.000 0.000 0.217 71 A C 1.896 179.648 177.584 0.280 0.000 1.175 71 A CA 1.728 53.924 52.037 0.265 0.000 0.627 71 A CB -0.769 18.373 19.000 0.236 0.000 0.815 71 A HN 0.592 nan 8.150 nan 0.000 0.443 72 H N -0.019 119.199 119.070 0.248 0.000 2.321 72 H HA 0.017 4.574 4.556 0.000 0.000 0.300 72 H C 1.701 177.248 175.328 0.364 0.000 1.087 72 H CA 1.976 58.202 56.048 0.297 0.000 1.319 72 H CB -0.242 29.701 29.762 0.302 0.000 1.379 72 H HN 0.348 nan 8.280 nan 0.000 0.501 73 L N -0.134 121.269 121.223 0.298 0.000 2.141 73 L HA -0.081 4.260 4.340 0.000 0.000 0.209 73 L C 1.871 178.869 176.870 0.212 0.000 1.094 73 L CA 1.523 56.580 54.840 0.361 0.000 0.763 73 L CB -0.169 42.064 42.059 0.289 0.000 0.908 73 L HN 0.439 nan 8.230 nan 0.000 0.437 74 E N -1.933 118.243 120.200 -0.039 0.000 2.473 74 E HA 0.042 4.392 4.350 0.000 0.000 0.204 74 E C 0.686 176.829 176.600 -0.762 0.000 0.994 74 E CA 0.177 56.348 56.400 -0.381 0.000 0.945 74 E CB 0.551 29.997 29.700 -0.424 0.000 0.990 74 E HN 0.528 nan 8.360 nan 0.000 0.493 75 H N -0.394 118.622 119.070 -0.090 0.000 3.650 75 H HA 0.294 4.850 4.556 0.000 0.000 0.260 75 H C -0.021 175.212 175.328 -0.158 0.000 1.194 75 H CA 0.009 55.984 56.048 -0.122 0.000 1.135 75 H CB 0.788 30.524 29.762 -0.042 0.000 1.612 75 H HN 0.006 nan 8.280 nan 0.000 0.703 76 R N 0.997 121.416 120.500 -0.135 0.000 3.878 76 R HA -0.103 4.238 4.340 0.000 0.000 0.330 76 R C -1.054 175.297 176.300 0.084 0.000 1.186 76 R CA 0.566 56.574 56.100 -0.154 0.000 0.885 76 R CB -1.899 28.231 30.300 -0.284 0.000 1.377 76 R HN 0.199 nan 8.270 nan 0.000 0.523 77 D N 1.506 122.011 120.400 0.175 0.000 2.443 77 D HA 0.048 4.688 4.640 0.000 0.000 0.239 77 D C 0.501 177.033 176.300 0.386 0.000 1.136 77 D CA 0.547 54.686 54.000 0.232 0.000 0.879 77 D CB 0.575 41.502 40.800 0.212 0.000 1.195 77 D HN -0.048 nan 8.370 nan 0.000 0.443 78 T N 2.048 116.771 114.554 0.282 0.000 2.891 78 T HA -0.151 4.200 4.350 0.000 0.000 0.296 78 T C 0.052 174.905 174.700 0.255 0.000 1.025 78 T CA 0.514 62.774 62.100 0.267 0.000 1.149 78 T CB -0.141 68.814 68.868 0.145 0.000 1.007 78 T HN 0.216 nan 8.240 nan 0.000 0.528 79 Y N 3.589 123.902 120.300 0.021 0.000 2.593 79 Y HA 0.411 4.961 4.550 0.000 0.000 0.331 79 Y C -0.365 175.489 175.900 -0.076 0.000 0.986 79 Y CA -1.123 56.926 58.100 -0.086 0.000 1.262 79 Y CB 0.519 38.772 38.460 -0.345 0.000 1.098 79 Y HN 0.555 nan 8.280 nan 0.000 0.506 80 D N 5.064 125.234 120.400 -0.382 0.000 2.613 80 D HA 0.427 5.068 4.640 0.000 0.000 0.230 80 D C -1.846 174.288 176.300 -0.277 0.000 1.365 80 D CA -0.189 53.635 54.000 -0.293 0.000 0.976 80 D CB 1.248 41.985 40.800 -0.105 0.000 1.415 80 D HN 0.329 nan 8.370 nan 0.000 0.589 81 V N 0.256 120.007 119.914 -0.271 0.000 2.932 81 V HA 0.714 4.835 4.120 0.000 0.000 0.307 81 V C -0.639 175.499 176.094 0.073 0.000 1.147 81 V CA -0.858 61.373 62.300 -0.115 0.000 0.951 81 V CB 1.975 33.666 31.823 -0.220 0.000 1.031 81 V HN 0.357 nan 8.190 nan 0.000 0.426 82 E N 3.423 123.721 120.200 0.164 0.000 2.171 82 E HA 0.764 5.115 4.350 0.000 0.000 0.271 82 E C -1.554 175.342 176.600 0.494 0.000 0.916 82 E CA -0.558 55.996 56.400 0.258 0.000 0.774 82 E CB 2.195 32.017 29.700 0.204 0.000 1.128 82 E HN 0.903 nan 8.360 nan 0.000 0.403 83 Y N -0.950 119.520 120.300 0.284 0.000 2.677 83 Y HA 0.506 5.056 4.550 0.000 0.000 0.334 83 Y C -1.273 174.410 175.900 -0.362 0.000 1.196 83 Y CA -1.504 56.562 58.100 -0.058 0.000 1.059 83 Y CB 0.877 39.289 38.460 -0.080 0.000 1.315 83 Y HN 0.234 nan 8.280 nan 0.000 0.455 84 R N 1.791 121.957 120.500 -0.556 0.000 2.349 84 R HA 0.702 5.042 4.340 0.000 0.000 0.299 84 R C -0.952 175.366 176.300 0.029 0.000 1.027 84 R CA -0.926 54.841 56.100 -0.555 0.000 0.958 84 R CB 1.789 31.535 30.300 -0.923 0.000 1.047 84 R HN 0.671 nan 8.270 nan 0.000 0.468 85 V N -0.320 119.654 119.914 0.101 0.000 2.769 85 V HA 0.546 4.666 4.120 0.000 0.000 0.312 85 V C -0.200 175.990 176.094 0.160 0.000 1.061 85 V CA -1.265 61.154 62.300 0.199 0.000 0.931 85 V CB 1.861 33.695 31.823 0.018 0.000 1.010 85 V HN 0.743 nan 8.190 nan 0.000 0.433 86 R N 2.171 122.640 120.500 -0.051 0.000 2.265 86 R HA 0.571 4.912 4.340 0.000 0.000 0.314 86 R C 0.199 176.376 176.300 -0.206 0.000 1.053 86 R CA 0.332 56.148 56.100 -0.472 0.000 0.931 86 R CB 1.094 31.009 30.300 -0.643 0.000 1.024 86 R HN 1.134 nan 8.270 nan 0.000 0.457 87 T N 0.310 114.743 114.554 -0.202 0.000 2.937 87 T HA 0.242 4.592 4.350 0.000 0.000 0.283 87 T C 1.190 175.798 174.700 -0.152 0.000 1.012 87 T CA -0.867 61.168 62.100 -0.109 0.000 0.997 87 T CB 1.469 70.276 68.868 -0.103 0.000 1.136 87 T HN 0.697 nan 8.240 nan 0.000 0.551 88 R N 0.209 120.581 120.500 -0.212 0.000 2.154 88 R HA -0.145 4.195 4.340 0.000 0.000 0.248 88 R C 2.565 178.724 176.300 -0.235 0.000 1.155 88 R CA 1.990 57.882 56.100 -0.346 0.000 0.979 88 R CB -0.658 29.206 30.300 -0.727 0.000 0.869 88 R HN 0.858 nan 8.270 nan 0.000 0.452 89 S N -1.955 113.629 115.700 -0.193 0.000 2.402 89 S HA 0.001 4.471 4.470 0.000 0.000 0.229 89 S C 1.523 176.040 174.600 -0.139 0.000 1.021 89 S CA 1.108 59.221 58.200 -0.146 0.000 0.974 89 S CB 0.351 63.481 63.200 -0.116 0.000 0.800 89 S HN 0.549 nan 8.310 nan 0.000 0.484 90 G N 0.742 109.437 108.800 -0.176 0.000 2.284 90 G HA2 -0.143 3.818 3.960 0.000 0.000 0.201 90 G HA3 -0.143 3.818 3.960 0.000 0.000 0.201 90 G C -0.548 174.202 174.900 -0.251 0.000 0.998 90 G CA -0.083 44.895 45.100 -0.203 0.000 0.651 90 G HN 0.522 nan 8.290 nan 0.000 0.489 91 D N 0.707 120.999 120.400 -0.179 0.000 2.455 91 D HA 0.422 5.062 4.640 0.000 0.000 0.241 91 D C 0.272 176.450 176.300 -0.202 0.000 1.138 91 D CA 0.320 54.248 54.000 -0.119 0.000 0.877 91 D CB 0.445 41.212 40.800 -0.054 0.000 1.187 91 D HN 0.158 nan 8.370 nan 0.000 0.451 92 F N 1.811 121.741 119.950 -0.032 0.000 2.396 92 F HA 0.275 4.803 4.527 0.000 0.000 0.343 92 F C 1.321 177.074 175.800 -0.079 0.000 1.104 92 F CA -0.303 57.660 58.000 -0.063 0.000 1.161 92 F CB 0.883 39.852 39.000 -0.052 0.000 1.146 92 F HN -0.142 nan 8.300 nan 0.000 0.522 93 R N 2.063 122.610 120.500 0.078 0.000 2.803 93 R HA 0.271 4.611 4.340 0.000 0.000 0.276 93 R C -1.641 174.632 176.300 -0.043 0.000 0.978 93 R CA -1.055 55.068 56.100 0.038 0.000 0.939 93 R CB 1.380 31.684 30.300 0.007 0.000 1.179 93 R HN 0.659 nan 8.270 nan 0.000 0.472 94 W N 3.274 124.564 121.300 -0.017 0.000 2.338 94 W HA 0.447 5.107 4.660 0.001 0.000 0.307 94 W C 0.637 177.084 176.519 -0.120 0.000 1.167 94 W CA -0.386 56.918 57.345 -0.068 0.000 1.208 94 W CB 0.619 30.049 29.460 -0.049 0.000 1.228 94 W HN 0.439 nan 8.180 nan 0.000 0.499 95 I N 0.478 121.041 120.570 -0.012 0.000 2.569 95 I HA 0.497 4.668 4.170 0.000 0.000 0.296 95 I C -0.559 175.509 176.117 -0.080 0.000 1.028 95 I CA -1.413 59.823 61.300 -0.106 0.000 1.082 95 I CB 1.879 39.699 38.000 -0.299 0.000 1.264 95 I HN 0.369 nan 8.210 nan 0.000 0.429 96 Q N 3.603 123.433 119.800 0.050 0.000 2.256 96 Q HA 0.485 4.825 4.340 0.000 0.000 0.254 96 Q C -1.029 175.015 176.000 0.073 0.000 0.916 96 Q CA -0.399 55.459 55.803 0.092 0.000 0.932 96 Q CB 1.518 30.395 28.738 0.231 0.000 1.207 96 Q HN 0.835 nan 8.270 nan 0.000 0.426 97 S N 3.983 119.665 115.700 -0.029 0.000 2.561 97 S HA 0.598 5.068 4.470 0.000 0.000 0.303 97 S C -1.271 173.219 174.600 -0.183 0.000 1.110 97 S CA -0.728 57.482 58.200 0.015 0.000 1.034 97 S CB 0.777 64.113 63.200 0.226 0.000 1.010 97 S HN 0.679 nan 8.310 nan 0.000 0.482 98 R N 2.299 122.503 120.500 -0.494 0.000 2.686 98 R HA 0.748 5.088 4.340 0.000 0.000 0.286 98 R C -0.165 176.025 176.300 -0.183 0.000 0.969 98 R CA -0.942 54.875 56.100 -0.472 0.000 0.898 98 R CB 2.076 31.779 30.300 -0.994 0.000 1.183 98 R HN 0.731 nan 8.270 nan 0.000 0.456 99 G N 0.645 109.478 108.800 0.056 0.000 2.677 99 G HA2 0.384 4.344 3.960 0.000 0.000 0.291 99 G HA3 0.384 4.344 3.960 0.000 0.000 0.291 99 G C -1.922 172.883 174.900 -0.160 0.000 1.435 99 G CA -0.355 44.696 45.100 -0.083 0.000 0.826 99 G HN 0.324 nan 8.290 nan 0.000 0.491 100 Q N -0.080 119.630 119.800 -0.151 0.000 2.275 100 Q HA 0.684 5.024 4.340 0.000 0.000 0.266 100 Q C -0.295 175.671 176.000 -0.056 0.000 1.002 100 Q CA -0.341 55.451 55.803 -0.019 0.000 0.761 100 Q CB 1.559 30.282 28.738 -0.025 0.000 1.255 100 Q HN 1.091 nan 8.270 nan 0.000 0.446 101 A N 3.311 126.163 122.820 0.052 0.000 2.304 101 A HA 0.699 5.020 4.320 0.000 0.000 0.271 101 A C -1.098 175.877 177.584 -1.015 0.000 1.091 101 A CA -0.281 51.433 52.037 -0.537 0.000 0.812 101 A CB 0.486 19.048 19.000 -0.730 0.000 1.056 101 A HN 0.645 nan 8.150 nan 0.000 0.489 102 L N 1.075 121.643 121.223 -1.092 0.000 2.365 102 L HA 0.517 4.857 4.340 0.000 0.000 0.273 102 L C -0.629 175.542 176.870 -1.165 0.000 1.000 102 L CA -0.020 54.235 54.840 -0.976 0.000 0.819 102 L CB 1.477 43.084 42.059 -0.752 0.000 1.284 102 L HN 0.732 nan 8.230 nan 0.000 0.418 103 W N 1.372 122.521 121.300 -0.252 0.000 2.706 103 W HA 0.382 5.043 4.660 0.000 0.000 0.346 103 W C -0.054 176.588 176.519 0.206 0.000 1.071 103 W CA -0.742 56.569 57.345 -0.057 0.000 1.206 103 W CB 1.875 31.308 29.460 -0.046 0.000 1.413 103 W HN 0.597 nan 8.180 nan 0.000 0.542 104 N N -0.904 118.089 118.700 0.487 0.000 2.405 104 N HA 0.069 4.809 4.740 0.000 0.000 0.269 104 N C 0.787 176.418 175.510 0.201 0.000 1.249 104 N CA -0.197 53.039 53.050 0.309 0.000 0.974 104 N CB 0.072 38.667 38.487 0.180 0.000 1.204 104 N HN 0.244 nan 8.380 nan 0.000 0.565 105 S N -2.706 113.064 115.700 0.117 0.000 2.547 105 S HA 0.005 4.475 4.470 0.000 0.000 0.235 105 S C 1.349 175.979 174.600 0.049 0.000 0.980 105 S CA 0.296 58.539 58.200 0.072 0.000 0.941 105 S CB -0.691 62.536 63.200 0.044 0.000 0.763 105 S HN 0.770 nan 8.310 nan 0.000 0.532 106 A N 0.695 123.552 122.820 0.061 0.000 2.275 106 A HA 0.618 4.938 4.320 0.000 0.000 0.212 106 A C 1.672 179.281 177.584 0.041 0.000 1.201 106 A CA 0.273 52.334 52.037 0.040 0.000 0.843 106 A CB -0.916 18.106 19.000 0.036 0.000 0.873 106 A HN 1.370 nan 8.150 nan 0.000 0.492 107 G N -0.083 108.762 108.800 0.076 0.000 2.143 107 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 107 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 107 G C -0.245 174.772 174.900 0.196 0.000 0.991 107 G CA 0.344 45.473 45.100 0.049 0.000 0.689 107 G HN 0.674 nan 8.290 nan 0.000 0.522 108 E N 1.835 122.170 120.200 0.224 0.000 2.194 108 E HA 0.394 4.744 4.350 0.000 0.000 0.284 108 E C -2.223 174.539 176.600 0.270 0.000 1.035 108 E CA -1.874 54.654 56.400 0.212 0.000 0.836 108 E CB 1.447 31.221 29.700 0.124 0.000 1.070 108 E HN 0.262 nan 8.360 nan 0.000 0.401 109 P HA -0.037 nan 4.420 nan 0.000 0.275 109 P C -0.873 176.315 177.300 -0.187 0.000 1.227 109 P CA 0.026 62.983 63.100 -0.239 0.000 0.781 109 P CB 0.305 31.826 31.700 -0.299 0.000 0.906 110 Y N 1.221 121.370 120.300 -0.253 0.000 2.563 110 Y HA 0.553 5.103 4.550 0.000 0.000 0.250 110 Y C 0.514 176.273 175.900 -0.235 0.000 1.126 110 Y CA -0.599 57.375 58.100 -0.210 0.000 1.231 110 Y CB 0.527 38.910 38.460 -0.128 0.000 1.288 110 Y HN 0.239 nan 8.280 nan 0.000 0.537 114 G N 1.106 109.152 108.800 -1.256 0.000 2.490 114 G HA2 0.767 4.727 3.960 0.000 0.000 0.308 114 G HA3 0.767 4.727 3.960 0.000 0.000 0.308 114 G C -2.077 172.371 174.900 -0.752 0.000 1.286 114 G CA -0.033 44.426 45.100 -1.069 0.000 0.825 114 G HN 1.383 nan 8.290 nan 0.000 0.479 115 W N -0.373 120.806 121.300 -0.202 0.000 3.083 115 W HA 0.749 5.409 4.660 0.001 0.000 0.333 115 W C -0.932 175.814 176.519 0.378 0.000 1.217 115 W CA -1.351 56.045 57.345 0.085 0.000 1.170 115 W CB 0.867 30.332 29.460 0.009 0.000 1.437 115 W HN 0.819 nan 8.180 nan 0.000 0.557 119 V N 1.369 121.336 119.914 0.088 0.000 3.070 119 V HA 0.276 4.396 4.120 0.000 0.000 0.345 119 V C 1.445 177.571 176.094 0.052 0.000 1.403 119 V CA 0.369 62.706 62.300 0.061 0.000 1.155 119 V CB 0.224 32.077 31.823 0.050 0.000 1.140 119 V HN 0.456 nan 8.190 nan 0.000 0.505 120 T N 0.749 115.369 114.554 0.111 0.000 2.746 120 T HA -0.158 4.192 4.350 0.000 0.000 0.267 120 T C 1.489 176.218 174.700 0.048 0.000 1.039 120 T CA 2.318 64.511 62.100 0.156 0.000 1.142 120 T CB -0.270 68.704 68.868 0.176 0.000 0.866 120 T HN 0.572 nan 8.240 nan 0.000 0.444 121 D N 0.592 121.006 120.400 0.023 0.000 2.117 121 D HA -0.039 4.602 4.640 0.000 0.000 0.198 121 D C 2.261 178.537 176.300 -0.040 0.000 0.982 121 D CA 0.758 54.757 54.000 -0.002 0.000 0.828 121 D CB -0.263 40.538 40.800 0.002 0.000 0.967 121 D HN 0.303 nan 8.370 nan 0.000 0.464 122 R N 0.967 121.434 120.500 -0.055 0.000 2.073 122 R HA -0.127 4.213 4.340 0.000 0.000 0.234 122 R C 1.931 178.139 176.300 -0.153 0.000 1.134 122 R CA 1.114 57.163 56.100 -0.086 0.000 0.952 122 R CB 0.185 30.439 30.300 -0.077 0.000 0.850 122 R HN -0.091 nan 8.270 nan 0.000 0.433 123 K N 0.662 120.917 120.400 -0.242 0.000 2.103 123 K HA -0.153 4.167 4.320 0.000 0.000 0.207 123 K C 2.120 178.550 176.600 -0.283 0.000 1.048 123 K CA 1.387 57.407 56.287 -0.445 0.000 0.930 123 K CB -0.326 31.583 32.500 -0.985 0.000 0.716 123 K HN 0.320 nan 8.250 nan 0.000 0.444 124 R N 0.857 121.271 120.500 -0.142 0.000 2.080 124 R HA -0.147 4.194 4.340 0.000 0.000 0.236 124 R C 1.879 178.140 176.300 -0.065 0.000 1.137 124 R CA 1.748 57.814 56.100 -0.058 0.000 0.943 124 R CB -0.306 29.989 30.300 -0.008 0.000 0.846 124 R HN 0.237 nan 8.270 nan 0.000 0.431 125 D N 0.382 120.741 120.400 -0.068 0.000 2.117 125 D HA -0.130 4.510 4.640 0.000 0.000 0.198 125 D C 1.797 178.054 176.300 -0.071 0.000 0.982 125 D CA 1.138 55.103 54.000 -0.057 0.000 0.828 125 D CB -0.197 40.574 40.800 -0.049 0.000 0.967 125 D HN 0.363 nan 8.370 nan 0.000 0.464 126 E N 0.381 120.520 120.200 -0.103 0.000 2.118 126 E HA -0.196 4.154 4.350 0.000 0.000 0.195 126 E C 1.531 178.072 176.600 -0.098 0.000 0.992 126 E CA 1.097 57.431 56.400 -0.109 0.000 0.804 126 E CB -0.029 29.579 29.700 -0.154 0.000 0.741 126 E HN 0.225 nan 8.360 nan 0.000 0.458 127 D N 0.197 120.533 120.400 -0.106 0.000 2.149 127 D HA -0.070 4.570 4.640 0.000 0.000 0.201 127 D C 1.890 178.165 176.300 -0.042 0.000 0.972 127 D CA 1.176 55.133 54.000 -0.072 0.000 0.835 127 D CB 0.028 40.794 40.800 -0.058 0.000 0.966 127 D HN 0.147 nan 8.370 nan 0.000 0.476 128 A N 0.027 122.824 122.820 -0.038 0.000 1.933 128 A HA -0.101 4.219 4.320 0.000 0.000 0.218 128 A C 2.078 179.647 177.584 -0.025 0.000 1.175 128 A CA 1.174 53.197 52.037 -0.024 0.000 0.628 128 A CB -0.764 18.223 19.000 -0.021 0.000 0.814 128 A HN 0.382 nan 8.150 nan 0.000 0.444 129 L N -0.041 121.162 121.223 -0.033 0.000 2.027 129 L HA -0.083 4.258 4.340 0.000 0.000 0.206 129 L C 2.452 179.306 176.870 -0.028 0.000 1.074 129 L CA 2.400 57.222 54.840 -0.030 0.000 0.745 129 L CB -0.711 41.326 42.059 -0.036 0.000 0.898 129 L HN 0.487 nan 8.230 nan 0.000 0.433 130 R N -0.836 119.644 120.500 -0.033 0.000 2.096 130 R HA -0.165 4.175 4.340 0.000 0.000 0.240 130 R C 2.005 178.294 176.300 -0.020 0.000 1.139 130 R CA 2.289 58.371 56.100 -0.029 0.000 0.952 130 R CB -0.471 29.808 30.300 -0.035 0.000 0.854 130 R HN 0.362 nan 8.270 nan 0.000 0.436 131 V N 0.369 120.272 119.914 -0.018 0.000 2.358 131 V HA -0.195 3.925 4.120 0.000 0.000 0.246 131 V C 2.357 178.446 176.094 -0.009 0.000 1.047 131 V CA 2.019 64.312 62.300 -0.011 0.000 1.035 131 V CB -0.306 31.513 31.823 -0.007 0.000 0.658 131 V HN 0.377 nan 8.190 nan 0.000 0.452 132 S N -0.467 115.227 115.700 -0.011 0.000 2.368 132 S HA -0.184 4.286 4.470 0.000 0.000 0.225 132 S C 2.130 176.724 174.600 -0.010 0.000 1.030 132 S CA 1.534 59.728 58.200 -0.010 0.000 0.999 132 S CB -0.257 62.937 63.200 -0.011 0.000 0.844 132 S HN 0.539 nan 8.310 nan 0.000 0.459 133 R N 0.970 121.463 120.500 -0.012 0.000 2.081 133 R HA -0.083 4.258 4.340 0.000 0.000 0.235 133 R C 2.465 178.760 176.300 -0.009 0.000 1.131 133 R CA 1.440 57.533 56.100 -0.011 0.000 0.960 133 R CB -0.276 30.016 30.300 -0.014 0.000 0.856 133 R HN 0.512 nan 8.270 nan 0.000 0.436 134 E N 1.170 121.365 120.200 -0.009 0.000 2.051 134 E HA -0.234 4.116 4.350 0.000 0.000 0.192 134 E C 1.640 178.237 176.600 -0.005 0.000 0.991 134 E CA 1.386 57.782 56.400 -0.007 0.000 0.799 134 E CB 0.136 29.832 29.700 -0.006 0.000 0.748 134 E HN 0.370 nan 8.360 nan 0.000 0.449 135 E N 0.306 120.503 120.200 -0.005 0.000 2.038 135 E HA -0.229 4.121 4.350 0.000 0.000 0.195 135 E C 2.241 178.839 176.600 -0.004 0.000 1.000 135 E CA 1.203 57.601 56.400 -0.004 0.000 0.803 135 E CB -0.219 29.479 29.700 -0.003 0.000 0.750 135 E HN 0.208 nan 8.360 nan 0.000 0.448 136 L N 1.504 122.724 121.223 -0.005 0.000 2.013 136 L HA -0.213 4.127 4.340 0.000 0.000 0.212 136 L C 2.126 178.993 176.870 -0.004 0.000 1.073 136 L CA 1.797 56.634 54.840 -0.004 0.000 0.753 136 L CB -0.243 41.812 42.059 -0.005 0.000 0.890 136 L HN -0.066 nan 8.230 nan 0.000 0.432 137 R N -0.612 119.886 120.500 -0.004 0.000 2.200 137 R HA -0.152 4.189 4.340 0.000 0.000 0.234 137 R C 2.051 178.349 176.300 -0.003 0.000 1.127 137 R CA 1.484 57.582 56.100 -0.004 0.000 0.989 137 R CB -0.336 29.961 30.300 -0.005 0.000 0.869 137 R HN 0.570 nan 8.270 nan 0.000 0.459 138 R N 0.173 120.672 120.500 -0.003 0.000 2.312 138 R HA 0.132 4.472 4.340 0.000 0.000 0.205 138 R C 0.358 176.658 176.300 -0.002 0.000 0.904 138 R CA -0.056 56.043 56.100 -0.002 0.000 1.052 138 R CB 0.009 30.308 30.300 -0.001 0.000 1.014 138 R HN 0.004 nan 8.270 nan 0.000 0.503 139 L N 0.000 121.222 121.223 -0.002 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 -0.002 0.000 0.813 139 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502