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 3a8k_1_E DATA FIRST_RESID 2 DATA SEQUENCE NVPAELKYSK EHEWLRKEAD GTYTVGITEH AQELLGDMVF VDLPEVGATV DATA SEQUENCE SAGDDCAVAE SVXAASDIYA PVSGEIVAVN DALSDSPELV NSEPYAGGWI DATA SEQUENCE FKIKASDESE LESLLDATAY EALLED 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.638 175.510 0.213 0.000 1.280 2 N CA 0.000 53.177 53.050 0.211 0.000 0.885 2 N CB 0.000 38.573 38.487 0.143 0.000 1.341 3 V N 2.936 122.872 119.914 0.037 0.000 2.380 3 V HA 0.433 4.553 4.120 -0.000 0.000 0.268 3 V C -2.478 173.557 176.094 -0.098 0.000 1.008 3 V CA -1.201 61.083 62.300 -0.026 0.000 0.823 3 V CB 1.252 33.060 31.823 -0.025 0.000 1.053 3 V HN -0.025 nan 8.190 nan 0.000 0.446 4 P HA 0.060 nan 4.420 nan 0.000 0.261 4 P C 1.058 178.318 177.300 -0.066 0.000 1.173 4 P CA 0.434 63.380 63.100 -0.258 0.000 0.760 4 P CB 0.997 32.391 31.700 -0.510 0.000 0.783 5 A N 4.676 127.467 122.820 -0.048 0.000 1.917 5 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 5 A C 1.771 179.368 177.584 0.020 0.000 1.182 5 A CA 1.864 53.903 52.037 0.003 0.000 0.633 5 A CB -0.723 18.270 19.000 -0.013 0.000 0.819 5 A HN 0.645 nan 8.150 nan 0.000 0.448 6 E N 0.217 120.398 120.200 -0.032 0.000 2.478 6 E HA 0.121 4.471 4.350 -0.000 0.000 0.194 6 E C 0.518 177.088 176.600 -0.051 0.000 1.045 6 E CA -0.083 56.297 56.400 -0.033 0.000 0.868 6 E CB -0.660 29.010 29.700 -0.049 0.000 0.885 6 E HN 0.576 nan 8.360 nan 0.000 0.505 7 L N 1.070 122.226 121.223 -0.111 0.000 2.456 7 L HA 0.274 4.614 4.340 -0.000 0.000 0.257 7 L C 0.782 177.492 176.870 -0.266 0.000 1.162 7 L CA -0.590 54.105 54.840 -0.243 0.000 0.808 7 L CB 0.469 42.215 42.059 -0.522 0.000 1.136 7 L HN -0.204 nan 8.230 nan 0.000 0.466 8 K N 0.620 120.849 120.400 -0.285 0.000 2.166 8 K HA 0.545 4.865 4.320 -0.000 0.000 0.245 8 K C -1.290 175.043 176.600 -0.444 0.000 0.967 8 K CA -0.588 55.585 56.287 -0.190 0.000 0.863 8 K CB 1.845 34.320 32.500 -0.041 0.000 1.107 8 K HN 0.264 nan 8.250 nan 0.000 0.436 9 Y N -1.140 119.153 120.300 -0.011 0.000 2.576 9 Y HA 0.322 4.871 4.550 -0.001 0.000 0.346 9 Y C 0.376 176.233 175.900 -0.072 0.000 1.018 9 Y CA -0.678 57.359 58.100 -0.105 0.000 1.050 9 Y CB 2.358 40.636 38.460 -0.305 0.000 1.280 9 Y HN 0.544 nan 8.280 nan 0.000 0.474 10 S N 0.963 116.700 115.700 0.061 0.000 2.607 10 S HA 0.289 4.759 4.470 -0.000 0.000 0.303 10 S C 0.737 175.365 174.600 0.045 0.000 1.086 10 S CA -0.793 57.432 58.200 0.042 0.000 0.995 10 S CB 1.260 64.466 63.200 0.010 0.000 1.084 10 S HN 0.817 nan 8.310 nan 0.000 0.507 11 K N 1.361 121.768 120.400 0.011 0.000 2.283 11 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 11 K C 0.712 177.203 176.600 -0.181 0.000 1.048 11 K CA 1.508 57.754 56.287 -0.068 0.000 0.948 11 K CB -0.165 32.309 32.500 -0.044 0.000 0.742 11 K HN 0.569 nan 8.250 nan 0.000 0.458 12 E N 0.741 120.914 120.200 -0.046 0.000 2.494 12 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 12 E C -0.784 175.936 176.600 0.201 0.000 1.074 12 E CA 0.080 56.524 56.400 0.073 0.000 0.867 12 E CB -0.169 29.623 29.700 0.154 0.000 0.924 12 E HN 0.304 nan 8.360 nan 0.000 0.502 13 H N -0.705 118.509 119.070 0.240 0.000 2.889 13 H HA -0.142 4.414 4.556 0.000 0.000 0.324 13 H C -0.674 174.774 175.328 0.199 0.000 1.274 13 H CA 0.858 57.086 56.048 0.300 0.000 1.176 13 H CB -1.813 28.176 29.762 0.378 0.000 1.479 13 H HN 0.372 nan 8.280 nan 0.000 0.438 14 E N 0.397 120.694 120.200 0.162 0.000 2.312 14 E HA 0.423 4.773 4.350 -0.000 0.000 0.267 14 E C 0.371 177.011 176.600 0.067 0.000 0.894 14 E CA -0.978 55.449 56.400 0.044 0.000 0.773 14 E CB 2.113 31.774 29.700 -0.064 0.000 1.241 14 E HN 0.329 nan 8.360 nan 0.000 0.432 15 W N 1.806 123.076 121.300 -0.050 0.000 2.655 15 W HA 0.738 5.397 4.660 -0.001 0.000 0.358 15 W C -1.562 174.844 176.519 -0.188 0.000 1.100 15 W CA -1.089 56.119 57.345 -0.229 0.000 1.195 15 W CB 0.250 29.609 29.460 -0.169 0.000 1.403 15 W HN 0.252 nan 8.180 nan 0.000 0.589 16 L N 2.242 123.529 121.223 0.106 0.000 2.438 16 L HA 0.460 4.799 4.340 -0.000 0.000 0.270 16 L C -0.206 176.844 176.870 0.300 0.000 0.972 16 L CA -0.801 54.110 54.840 0.119 0.000 0.831 16 L CB 2.076 44.109 42.059 -0.043 0.000 1.273 16 L HN 0.543 nan 8.230 nan 0.000 0.405 17 R N 2.677 123.401 120.500 0.374 0.000 2.310 17 R HA 0.404 4.744 4.340 -0.000 0.000 0.324 17 R C -0.503 175.854 176.300 0.095 0.000 0.955 17 R CA -0.717 55.524 56.100 0.236 0.000 0.830 17 R CB 1.073 31.520 30.300 0.245 0.000 1.154 17 R HN 0.559 nan 8.270 nan 0.000 0.458 18 K N 3.426 123.801 120.400 -0.040 0.000 2.416 18 K HA 0.026 4.346 4.320 -0.000 0.000 0.283 18 K C -0.463 175.963 176.600 -0.290 0.000 1.037 18 K CA -0.064 55.944 56.287 -0.465 0.000 0.995 18 K CB 0.698 32.950 32.500 -0.414 0.000 0.938 18 K HN 0.531 nan 8.250 nan 0.000 0.475 19 E N 2.071 122.078 120.200 -0.322 0.000 2.292 19 E HA 0.137 4.487 4.350 -0.000 0.000 0.258 19 E C 0.802 177.299 176.600 -0.171 0.000 1.115 19 E CA -0.096 56.184 56.400 -0.199 0.000 0.929 19 E CB 1.099 30.693 29.700 -0.176 0.000 1.161 19 E HN 0.732 nan 8.360 nan 0.000 0.453 20 A N 1.130 123.877 122.820 -0.122 0.000 1.933 20 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 20 A C 1.297 178.826 177.584 -0.092 0.000 1.175 20 A CA 1.989 53.970 52.037 -0.094 0.000 0.628 20 A CB -0.485 18.473 19.000 -0.071 0.000 0.814 20 A HN 0.596 nan 8.150 nan 0.000 0.444 21 D N -1.712 118.631 120.400 -0.096 0.000 2.352 21 D HA 0.233 4.873 4.640 -0.000 0.000 0.232 21 D C 1.175 177.418 176.300 -0.095 0.000 1.055 21 D CA 1.025 54.977 54.000 -0.080 0.000 0.891 21 D CB -0.616 40.145 40.800 -0.064 0.000 0.897 21 D HN 0.773 nan 8.370 nan 0.000 0.529 22 G N 0.182 108.894 108.800 -0.146 0.000 2.225 22 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 22 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 22 G C 0.619 175.369 174.900 -0.250 0.000 0.988 22 G CA 0.688 45.681 45.100 -0.178 0.000 0.625 22 G HN 0.804 nan 8.290 nan 0.000 0.527 23 T N -1.743 112.694 114.554 -0.196 0.000 2.754 23 T HA 0.587 4.937 4.350 -0.000 0.000 0.286 23 T C -0.152 174.358 174.700 -0.318 0.000 0.997 23 T CA -0.173 61.848 62.100 -0.132 0.000 0.982 23 T CB 1.510 70.355 68.868 -0.039 0.000 1.027 23 T HN 0.408 nan 8.240 nan 0.000 0.529 24 Y N -0.361 119.924 120.300 -0.024 0.000 2.350 24 Y HA 0.409 4.959 4.550 -0.000 0.000 0.338 24 Y C 0.702 176.549 175.900 -0.089 0.000 0.961 24 Y CA -0.859 57.215 58.100 -0.044 0.000 1.100 24 Y CB 2.029 40.468 38.460 -0.035 0.000 1.179 24 Y HN 0.718 nan 8.280 nan 0.000 0.454 25 T N 3.975 118.536 114.554 0.013 0.000 2.832 25 T HA 0.484 4.834 4.350 -0.000 0.000 0.296 25 T C -0.383 174.138 174.700 -0.297 0.000 0.968 25 T CA -0.421 61.607 62.100 -0.119 0.000 1.107 25 T CB 0.513 69.315 68.868 -0.109 0.000 0.916 25 T HN 0.291 nan 8.240 nan 0.000 0.517 26 V N 2.258 121.807 119.914 -0.608 0.000 2.680 26 V HA 0.907 5.027 4.120 -0.000 0.000 0.309 26 V C 0.553 175.855 176.094 -1.320 0.000 1.052 26 V CA -0.539 61.116 62.300 -1.075 0.000 0.908 26 V CB 1.963 33.083 31.823 -1.171 0.000 1.001 26 V HN 1.073 nan 8.190 nan 0.000 0.431 27 G N 2.726 110.370 108.800 -1.927 0.000 2.827 27 G HA2 0.776 4.736 3.960 -0.000 0.000 0.296 27 G HA3 0.776 4.736 3.960 -0.000 0.000 0.296 27 G C -1.162 173.261 174.900 -0.794 0.000 1.362 27 G CA -0.682 43.725 45.100 -1.155 0.000 0.809 27 G HN 0.923 nan 8.290 nan 0.000 0.522 28 I N -1.244 119.232 120.570 -0.155 0.000 2.707 28 I HA 0.764 4.934 4.170 -0.000 0.000 0.309 28 I C 0.587 176.899 176.117 0.325 0.000 1.001 28 I CA -0.780 60.562 61.300 0.070 0.000 1.129 28 I CB 2.111 40.154 38.000 0.072 0.000 1.308 28 I HN 0.612 nan 8.210 nan 0.000 0.466 29 T N -0.763 114.022 114.554 0.386 0.000 2.788 29 T HA 0.169 4.519 4.350 -0.000 0.000 0.280 29 T C 0.920 175.706 174.700 0.144 0.000 0.984 29 T CA -0.345 61.982 62.100 0.378 0.000 0.972 29 T CB 1.375 70.597 68.868 0.590 0.000 1.039 29 T HN 0.784 nan 8.240 nan 0.000 0.530 30 E N 0.045 120.298 120.200 0.089 0.000 2.097 30 E HA -0.278 4.071 4.350 -0.000 0.000 0.196 30 E C 1.817 178.503 176.600 0.144 0.000 1.000 30 E CA 1.876 58.327 56.400 0.085 0.000 0.804 30 E CB -0.433 29.384 29.700 0.195 0.000 0.740 30 E HN 0.939 nan 8.360 nan 0.000 0.454 31 H N -0.198 118.970 119.070 0.164 0.000 2.353 31 H HA -0.007 4.550 4.556 0.001 0.000 0.300 31 H C 1.832 177.167 175.328 0.012 0.000 1.090 31 H CA 2.295 58.392 56.048 0.081 0.000 1.327 31 H CB -0.145 29.677 29.762 0.100 0.000 1.383 31 H HN 0.181 nan 8.280 nan 0.000 0.508 32 A N 0.384 123.283 122.820 0.132 0.000 1.898 32 A HA -0.208 4.111 4.320 -0.000 0.000 0.216 32 A C 2.334 179.901 177.584 -0.027 0.000 1.181 32 A CA 1.660 53.724 52.037 0.047 0.000 0.620 32 A CB -0.575 18.548 19.000 0.206 0.000 0.819 32 A HN 0.732 nan 8.150 nan 0.000 0.442 33 Q N 0.221 120.018 119.800 -0.005 0.000 2.172 33 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 33 Q C 1.593 177.557 176.000 -0.060 0.000 0.964 33 Q CA 1.955 57.742 55.803 -0.027 0.000 0.855 33 Q CB -0.523 28.202 28.738 -0.022 0.000 0.918 33 Q HN 0.608 nan 8.270 nan 0.000 0.444 34 E N 1.150 121.297 120.200 -0.089 0.000 2.058 34 E HA -0.157 4.192 4.350 -0.000 0.000 0.194 34 E C 1.813 178.331 176.600 -0.137 0.000 0.997 34 E CA 1.634 57.967 56.400 -0.111 0.000 0.801 34 E CB -0.487 29.128 29.700 -0.141 0.000 0.746 34 E HN 0.515 nan 8.360 nan 0.000 0.450 35 L N -0.150 120.949 121.223 -0.205 0.000 2.141 35 L HA -0.080 4.259 4.340 -0.000 0.000 0.209 35 L C 2.444 179.261 176.870 -0.087 0.000 1.094 35 L CA 0.694 55.431 54.840 -0.172 0.000 0.763 35 L CB -0.366 41.552 42.059 -0.236 0.000 0.908 35 L HN 0.275 nan 8.230 nan 0.000 0.437 36 L N -0.151 121.033 121.223 -0.066 0.000 2.109 36 L HA 0.175 4.515 4.340 -0.000 0.000 0.207 36 L C 1.153 178.002 176.870 -0.036 0.000 1.086 36 L CA 1.467 56.286 54.840 -0.035 0.000 0.760 36 L CB -0.644 41.402 42.059 -0.021 0.000 0.910 36 L HN 0.279 nan 8.230 nan 0.000 0.437 37 G N -0.647 108.126 108.800 -0.045 0.000 2.725 37 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 37 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 37 G C -0.877 173.999 174.900 -0.041 0.000 1.357 37 G CA -0.221 44.854 45.100 -0.040 0.000 0.866 37 G HN 0.298 nan 8.290 nan 0.000 0.548 38 D N 0.583 120.957 120.400 -0.044 0.000 2.450 38 D HA 0.298 4.937 4.640 -0.000 0.000 0.247 38 D C 0.907 177.169 176.300 -0.065 0.000 1.162 38 D CA 0.436 54.404 54.000 -0.054 0.000 0.879 38 D CB 0.810 41.575 40.800 -0.058 0.000 1.163 38 D HN 0.508 nan 8.370 nan 0.000 0.472 39 M N 2.681 122.239 119.600 -0.070 0.000 2.216 39 M HA 0.069 4.549 4.480 -0.000 0.000 0.356 39 M C 0.985 177.198 176.300 -0.144 0.000 1.205 39 M CA -0.361 54.891 55.300 -0.081 0.000 1.122 39 M CB 1.250 33.813 32.600 -0.061 0.000 1.571 39 M HN 0.286 nan 8.290 nan 0.000 0.464 40 V N 1.887 121.676 119.914 -0.209 0.000 3.455 40 V HA 0.414 4.533 4.120 -0.000 0.000 0.250 40 V C -0.227 175.411 176.094 -0.759 0.000 1.230 40 V CA 0.174 62.198 62.300 -0.459 0.000 1.105 40 V CB 0.107 31.616 31.823 -0.524 0.000 0.850 40 V HN 0.695 nan 8.190 nan 0.000 0.461 41 F N -0.546 119.387 119.950 -0.029 0.000 2.613 41 F HA 0.817 5.344 4.527 -0.001 0.000 0.310 41 F C -0.606 175.171 175.800 -0.038 0.000 1.085 41 F CA -0.959 57.021 58.000 -0.033 0.000 0.945 41 F CB 2.160 41.142 39.000 -0.029 0.000 1.298 41 F HN -0.105 nan 8.300 nan 0.000 0.455 42 V N 1.814 121.827 119.914 0.165 0.000 2.789 42 V HA 0.600 4.720 4.120 -0.000 0.000 0.311 42 V C -1.608 174.512 176.094 0.044 0.000 1.073 42 V CA -0.434 61.906 62.300 0.066 0.000 0.921 42 V CB 2.037 33.865 31.823 0.008 0.000 1.009 42 V HN 0.700 nan 8.190 nan 0.000 0.426 43 D N 6.406 126.813 120.400 0.011 0.000 2.349 43 D HA 0.475 5.115 4.640 -0.000 0.000 0.232 43 D C -0.366 175.917 176.300 -0.028 0.000 1.071 43 D CA 0.120 54.109 54.000 -0.019 0.000 0.832 43 D CB 1.921 42.699 40.800 -0.036 0.000 1.086 43 D HN 0.443 nan 8.370 nan 0.000 0.504 44 L N 3.345 124.550 121.223 -0.031 0.000 2.360 44 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 44 L C -1.686 175.148 176.870 -0.061 0.000 1.057 44 L CA -1.608 53.213 54.840 -0.032 0.000 0.803 44 L CB 1.042 43.088 42.059 -0.023 0.000 1.207 44 L HN 0.160 nan 8.230 nan 0.000 0.445 45 P HA 0.087 nan 4.420 nan 0.000 0.273 45 P C -1.007 176.245 177.300 -0.080 0.000 1.250 45 P CA -0.484 62.541 63.100 -0.126 0.000 0.793 45 P CB 0.563 32.121 31.700 -0.236 0.000 1.011 46 E N -0.027 120.130 120.200 -0.072 0.000 2.338 46 E HA 0.167 4.517 4.350 -0.000 0.000 0.272 46 E C -0.190 176.389 176.600 -0.035 0.000 1.029 46 E CA -0.627 55.748 56.400 -0.043 0.000 0.872 46 E CB 0.759 30.437 29.700 -0.037 0.000 1.015 46 E HN 0.154 nan 8.360 nan 0.000 0.417 47 V N 2.254 122.163 119.914 -0.008 0.000 2.599 47 V HA 0.191 4.311 4.120 -0.000 0.000 0.300 47 V C 1.537 177.631 176.094 0.000 0.000 1.034 47 V CA 1.599 63.905 62.300 0.010 0.000 1.115 47 V CB 0.374 32.217 31.823 0.032 0.000 0.934 47 V HN 1.045 nan 8.190 nan 0.000 0.485 48 G N 3.562 112.363 108.800 0.001 0.000 2.234 48 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.235 48 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.235 48 G C 0.533 175.422 174.900 -0.018 0.000 0.997 48 G CA 0.120 45.218 45.100 -0.004 0.000 0.623 48 G HN 1.615 nan 8.290 nan 0.000 0.514 49 A N 0.855 123.653 122.820 -0.036 0.000 2.546 49 A HA 0.519 4.838 4.320 -0.000 0.000 0.243 49 A C 0.761 178.315 177.584 -0.050 0.000 1.063 49 A CA 1.585 53.591 52.037 -0.051 0.000 0.757 49 A CB 0.104 19.056 19.000 -0.081 0.000 0.991 49 A HN 0.880 nan 8.150 nan 0.000 0.503 50 T N 2.767 117.298 114.554 -0.038 0.000 2.743 50 T HA 0.476 4.826 4.350 -0.000 0.000 0.293 50 T C 0.226 174.903 174.700 -0.038 0.000 0.945 50 T CA -0.026 62.057 62.100 -0.028 0.000 1.030 50 T CB 0.458 69.317 68.868 -0.015 0.000 0.912 50 T HN 1.111 nan 8.240 nan 0.000 0.483 51 V N 1.079 120.969 119.914 -0.040 0.000 2.815 51 V HA 0.821 4.941 4.120 -0.000 0.000 0.314 51 V C -0.078 176.009 176.094 -0.012 0.000 1.064 51 V CA -0.936 61.341 62.300 -0.039 0.000 0.952 51 V CB 2.106 33.882 31.823 -0.078 0.000 1.020 51 V HN 0.735 nan 8.190 nan 0.000 0.439 52 S N 2.018 117.716 115.700 -0.002 0.000 2.578 52 S HA 0.755 5.225 4.470 -0.000 0.000 0.283 52 S C 0.503 175.116 174.600 0.022 0.000 1.195 52 S CA -0.035 58.171 58.200 0.009 0.000 1.050 52 S CB 1.455 64.659 63.200 0.008 0.000 1.012 52 S HN 1.648 nan 8.310 nan 0.000 0.511 53 A N 1.396 124.229 122.820 0.021 0.000 2.598 53 A HA 0.418 4.738 4.320 -0.000 0.000 0.239 53 A C 1.560 179.165 177.584 0.035 0.000 1.032 53 A CA 0.643 52.698 52.037 0.030 0.000 0.760 53 A CB -1.179 17.828 19.000 0.011 0.000 0.946 53 A HN 1.884 nan 8.150 nan 0.000 0.512 54 G N 2.099 110.940 108.800 0.068 0.000 2.217 54 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.246 54 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.246 54 G C -0.002 174.998 174.900 0.166 0.000 0.990 54 G CA 0.327 45.461 45.100 0.056 0.000 0.627 54 G HN 0.892 nan 8.290 nan 0.000 0.522 55 D N 2.718 123.202 120.400 0.139 0.000 2.488 55 D HA 0.349 4.989 4.640 -0.000 0.000 0.238 55 D C 0.498 176.929 176.300 0.219 0.000 1.138 55 D CA 0.463 54.542 54.000 0.133 0.000 0.873 55 D CB 0.630 41.455 40.800 0.042 0.000 1.183 55 D HN 0.539 nan 8.370 nan 0.000 0.458 56 D N 1.198 121.707 120.400 0.181 0.000 2.344 56 D HA 0.011 4.650 4.640 -0.000 0.000 0.253 56 D C 0.815 177.050 176.300 -0.108 0.000 1.255 56 D CA -0.503 53.449 54.000 -0.079 0.000 0.894 56 D CB 0.390 41.126 40.800 -0.107 0.000 1.067 56 D HN 0.419 nan 8.370 nan 0.000 0.492 57 C N 1.143 120.354 119.300 -0.149 0.000 3.336 57 C HA 0.770 5.230 4.460 -0.000 0.000 0.291 57 C C 0.529 175.414 174.990 -0.174 0.000 1.363 57 C CA -0.122 58.796 59.018 -0.168 0.000 1.737 57 C CB -0.879 26.718 27.740 -0.238 0.000 2.274 57 C HN 0.763 nan 8.230 nan 0.000 0.663 58 A N 0.099 122.834 122.820 -0.142 0.000 2.609 58 A HA 0.798 5.118 4.320 -0.000 0.000 0.291 58 A C -1.559 175.968 177.584 -0.095 0.000 1.096 58 A CA -0.309 51.676 52.037 -0.086 0.000 0.684 58 A CB 1.037 20.039 19.000 0.002 0.000 1.282 58 A HN 0.516 nan 8.150 nan 0.000 0.412 59 V N 0.347 120.227 119.914 -0.057 0.000 2.638 59 V HA 0.726 4.846 4.120 -0.000 0.000 0.306 59 V C 0.213 176.300 176.094 -0.013 0.000 1.052 59 V CA -0.217 62.053 62.300 -0.049 0.000 0.885 59 V CB 1.548 33.347 31.823 -0.040 0.000 0.999 59 V HN 1.569 nan 8.190 nan 0.000 0.424 60 A N 3.436 126.250 122.820 -0.009 0.000 2.276 60 A HA 0.791 5.111 4.320 -0.000 0.000 0.316 60 A C -0.368 177.232 177.584 0.025 0.000 1.229 60 A CA -0.456 51.587 52.037 0.010 0.000 0.851 60 A CB 0.862 19.863 19.000 0.001 0.000 1.165 60 A HN 0.902 nan 8.150 nan 0.000 0.513 61 E N 2.039 122.272 120.200 0.054 0.000 2.145 61 E HA 0.507 4.857 4.350 -0.000 0.000 0.270 61 E C 0.138 176.756 176.600 0.030 0.000 0.906 61 E CA -0.372 56.071 56.400 0.072 0.000 0.761 61 E CB 1.126 30.927 29.700 0.169 0.000 1.116 61 E HN 0.745 nan 8.360 nan 0.000 0.408 62 S N 2.329 118.036 115.700 0.012 0.000 2.738 62 S HA 0.492 4.962 4.470 -0.000 0.000 0.284 62 S C 0.373 174.966 174.600 -0.012 0.000 1.146 62 S CA -0.895 57.294 58.200 -0.017 0.000 0.997 62 S CB 1.000 64.190 63.200 -0.017 0.000 1.081 62 S HN 0.324 nan 8.310 nan 0.000 0.553 66 A N 0.571 123.407 122.820 0.026 0.000 2.331 66 A HA 0.777 5.097 4.320 -0.000 0.000 0.283 66 A C 0.322 177.916 177.584 0.016 0.000 1.142 66 A CA 0.328 52.380 52.037 0.024 0.000 0.812 66 A CB 0.473 19.484 19.000 0.019 0.000 1.074 66 A HN 2.172 nan 8.150 nan 0.000 0.497 67 S N 2.353 118.058 115.700 0.008 0.000 2.707 67 S HA 0.415 4.884 4.470 -0.000 0.000 0.303 67 S C -1.099 173.479 174.600 -0.037 0.000 1.132 67 S CA -0.817 57.387 58.200 0.006 0.000 1.046 67 S CB 0.610 63.822 63.200 0.020 0.000 1.004 67 S HN 0.656 nan 8.310 nan 0.000 0.483 68 D N 3.373 123.726 120.400 -0.078 0.000 2.443 68 D HA 0.274 4.914 4.640 -0.000 0.000 0.239 68 D C -0.001 176.067 176.300 -0.387 0.000 1.136 68 D CA 0.555 54.396 54.000 -0.265 0.000 0.879 68 D CB 0.528 41.103 40.800 -0.375 0.000 1.195 68 D HN 0.576 nan 8.370 nan 0.000 0.443 69 I N 2.418 122.748 120.570 -0.399 0.000 2.404 69 I HA 0.219 4.388 4.170 -0.000 0.000 0.293 69 I C -0.590 175.300 176.117 -0.378 0.000 0.992 69 I CA -0.867 60.278 61.300 -0.258 0.000 1.149 69 I CB 0.930 38.910 38.000 -0.032 0.000 1.315 69 I HN 0.172 nan 8.210 nan 0.000 0.446 70 Y N 3.590 123.946 120.300 0.095 0.000 2.420 70 Y HA 0.575 5.125 4.550 -0.000 0.000 0.334 70 Y C 0.671 176.641 175.900 0.116 0.000 1.094 70 Y CA -0.923 57.222 58.100 0.076 0.000 1.126 70 Y CB 1.517 40.011 38.460 0.056 0.000 1.217 70 Y HN 0.594 nan 8.280 nan 0.000 0.462 71 A N 5.128 128.087 122.820 0.231 0.000 2.522 71 A HA 0.149 4.469 4.320 -0.000 0.000 0.256 71 A C -1.637 176.054 177.584 0.179 0.000 1.086 71 A CA -0.939 51.224 52.037 0.210 0.000 0.763 71 A CB -0.187 18.864 19.000 0.085 0.000 1.024 71 A HN 0.627 nan 8.150 nan 0.000 0.502 72 P HA 0.002 nan 4.420 nan 0.000 0.224 72 P C 0.358 177.667 177.300 0.015 0.000 1.157 72 P CA 1.442 64.579 63.100 0.061 0.000 0.799 72 P CB -0.288 31.412 31.700 -0.001 0.000 0.809 73 V N -4.636 115.289 119.914 0.019 0.000 3.130 73 V HA 0.637 4.757 4.120 -0.000 0.000 0.310 73 V C -0.308 175.797 176.094 0.017 0.000 1.158 73 V CA -1.118 61.174 62.300 -0.014 0.000 1.029 73 V CB 1.596 33.367 31.823 -0.086 0.000 1.057 73 V HN -0.214 nan 8.190 nan 0.000 0.436 74 S N 0.719 116.423 115.700 0.006 0.000 2.584 74 S HA 0.900 5.370 4.470 -0.000 0.000 0.273 74 S C 0.412 175.025 174.600 0.021 0.000 1.311 74 S CA 0.476 58.684 58.200 0.013 0.000 1.034 74 S CB 0.919 64.124 63.200 0.007 0.000 0.939 74 S HN 1.855 nan 8.310 nan 0.000 0.513 75 G N 1.187 110.000 108.800 0.022 0.000 2.367 75 G HA2 0.289 4.249 3.960 -0.000 0.000 0.272 75 G HA3 0.289 4.249 3.960 -0.000 0.000 0.272 75 G C -1.933 172.980 174.900 0.022 0.000 1.271 75 G CA -0.794 44.326 45.100 0.033 0.000 0.893 75 G HN 0.618 nan 8.290 nan 0.000 0.485 76 E N -0.004 120.217 120.200 0.035 0.000 2.187 76 E HA 0.501 4.851 4.350 -0.000 0.000 0.268 76 E C -0.225 176.396 176.600 0.036 0.000 0.896 76 E CA -0.899 55.512 56.400 0.019 0.000 0.766 76 E CB 1.092 30.804 29.700 0.020 0.000 1.142 76 E HN 0.308 nan 8.360 nan 0.000 0.408 77 I N 5.845 126.414 120.570 -0.002 0.000 2.587 77 I HA -0.059 4.111 4.170 -0.000 0.000 0.284 77 I C 1.280 177.429 176.117 0.053 0.000 1.134 77 I CA 0.434 61.743 61.300 0.015 0.000 1.410 77 I CB 0.485 38.437 38.000 -0.080 0.000 1.392 77 I HN 0.520 nan 8.210 nan 0.000 0.545 78 V N 3.469 123.443 119.914 0.100 0.000 3.621 78 V HA 0.699 4.818 4.120 -0.000 0.000 0.263 78 V C 0.559 176.716 176.094 0.105 0.000 1.272 78 V CA 0.465 62.814 62.300 0.082 0.000 1.080 78 V CB 0.348 32.209 31.823 0.064 0.000 0.816 78 V HN 0.774 nan 8.190 nan 0.000 0.451 79 A N 0.260 123.182 122.820 0.170 0.000 2.605 79 A HA 0.811 5.131 4.320 -0.000 0.000 0.294 79 A C -0.928 176.869 177.584 0.354 0.000 1.062 79 A CA 0.057 52.234 52.037 0.233 0.000 0.682 79 A CB 1.814 20.954 19.000 0.234 0.000 1.278 79 A HN 1.419 nan 8.150 nan 0.000 0.410 80 V N -0.799 119.300 119.914 0.308 0.000 3.074 80 V HA 0.776 4.896 4.120 -0.000 0.000 0.314 80 V C -0.392 175.711 176.094 0.014 0.000 1.117 80 V CA -1.032 61.404 62.300 0.227 0.000 1.014 80 V CB 2.119 33.997 31.823 0.091 0.000 1.057 80 V HN 0.892 nan 8.190 nan 0.000 0.438 81 N N 1.805 120.227 118.700 -0.462 0.000 2.602 81 N HA 0.238 4.977 4.740 -0.000 0.000 0.238 81 N C 0.461 175.746 175.510 -0.375 0.000 1.084 81 N CA -0.072 52.436 53.050 -0.905 0.000 0.952 81 N CB 0.425 37.858 38.487 -1.756 0.000 1.244 81 N HN 0.743 nan 8.380 nan 0.000 0.512 82 D N 1.988 122.289 120.400 -0.165 0.000 2.310 82 D HA -0.065 4.574 4.640 -0.000 0.000 0.212 82 D C 1.387 177.640 176.300 -0.078 0.000 0.965 82 D CA 0.414 54.366 54.000 -0.080 0.000 0.879 82 D CB 0.220 41.012 40.800 -0.013 0.000 0.921 82 D HN 0.653 nan 8.370 nan 0.000 0.510 83 A N 0.701 123.458 122.820 -0.105 0.000 2.070 83 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 83 A C 2.246 179.773 177.584 -0.096 0.000 1.159 83 A CA 0.607 52.597 52.037 -0.078 0.000 0.656 83 A CB -0.579 18.380 19.000 -0.067 0.000 0.800 83 A HN 0.235 nan 8.150 nan 0.000 0.453 84 L N -0.498 120.635 121.223 -0.149 0.000 2.362 84 L HA -0.099 4.241 4.340 -0.000 0.000 0.219 84 L C 2.455 179.295 176.870 -0.050 0.000 1.134 84 L CA 0.958 55.728 54.840 -0.116 0.000 0.807 84 L CB -0.364 41.603 42.059 -0.155 0.000 0.927 84 L HN 0.294 nan 8.230 nan 0.000 0.447 85 S N -0.412 115.269 115.700 -0.032 0.000 2.428 85 S HA -0.117 4.353 4.470 -0.000 0.000 0.230 85 S C 1.300 175.916 174.600 0.027 0.000 1.014 85 S CA 1.071 59.281 58.200 0.016 0.000 0.957 85 S CB -0.029 63.177 63.200 0.011 0.000 0.784 85 S HN 0.507 nan 8.310 nan 0.000 0.499 86 D N 0.189 120.588 120.400 -0.002 0.000 2.431 86 D HA 0.159 4.798 4.640 -0.000 0.000 0.227 86 D C 0.096 176.383 176.300 -0.021 0.000 1.030 86 D CA 0.446 54.444 54.000 -0.003 0.000 0.897 86 D CB 0.301 41.099 40.800 -0.004 0.000 1.058 86 D HN 0.143 nan 8.370 nan 0.000 0.500 87 S N 1.994 117.673 115.700 -0.034 0.000 2.204 87 S HA 0.181 4.651 4.470 -0.000 0.000 0.178 87 S C -1.946 172.619 174.600 -0.058 0.000 1.493 87 S CA -0.818 57.356 58.200 -0.044 0.000 1.266 87 S CB 1.846 65.026 63.200 -0.033 0.000 1.232 87 S HN 0.070 nan 8.310 nan 0.000 0.406 88 P HA -0.161 nan 4.420 nan 0.000 0.222 88 P C 1.358 178.615 177.300 -0.071 0.000 1.147 88 P CA 0.969 64.025 63.100 -0.074 0.000 0.790 88 P CB 0.157 31.802 31.700 -0.092 0.000 0.780 89 E N 0.821 120.979 120.200 -0.071 0.000 2.409 89 E HA -0.123 4.226 4.350 -0.000 0.000 0.198 89 E C 1.917 178.493 176.600 -0.040 0.000 1.024 89 E CA 0.522 56.887 56.400 -0.058 0.000 0.861 89 E CB -1.201 28.466 29.700 -0.055 0.000 0.788 89 E HN 0.307 nan 8.360 nan 0.000 0.521 90 L N 0.823 122.023 121.223 -0.038 0.000 2.187 90 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 90 L C 2.551 179.412 176.870 -0.016 0.000 1.100 90 L CA 0.698 55.526 54.840 -0.021 0.000 0.765 90 L CB -0.360 41.684 42.059 -0.025 0.000 0.904 90 L HN 0.014 nan 8.230 nan 0.000 0.437 91 V N 0.302 120.198 119.914 -0.030 0.000 2.469 91 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 91 V C 1.878 177.959 176.094 -0.020 0.000 1.064 91 V CA 2.293 64.583 62.300 -0.018 0.000 1.066 91 V CB -0.755 31.052 31.823 -0.027 0.000 0.667 91 V HN 0.572 nan 8.190 nan 0.000 0.461 92 N N 0.385 119.068 118.700 -0.028 0.000 2.220 92 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 92 N C 1.940 177.436 175.510 -0.024 0.000 1.023 92 N CA 1.332 54.365 53.050 -0.029 0.000 0.856 92 N CB -0.237 38.231 38.487 -0.032 0.000 0.997 92 N HN 0.553 nan 8.380 nan 0.000 0.429 93 S N -0.071 115.619 115.700 -0.016 0.000 2.458 93 S HA 0.102 4.572 4.470 -0.000 0.000 0.223 93 S C 0.717 175.319 174.600 0.004 0.000 1.019 93 S CA 0.457 58.654 58.200 -0.005 0.000 0.937 93 S CB 0.120 63.318 63.200 -0.003 0.000 0.788 93 S HN 0.189 nan 8.310 nan 0.000 0.511 94 E N 1.772 121.975 120.200 0.006 0.000 4.052 94 E HA 0.208 4.558 4.350 -0.000 0.000 0.219 94 E C -2.209 174.398 176.600 0.011 0.000 1.166 94 E CA -1.652 54.763 56.400 0.025 0.000 1.338 94 E CB 1.353 31.088 29.700 0.058 0.000 1.212 94 E HN 0.393 nan 8.360 nan 0.000 0.432 95 P HA -0.163 nan 4.420 nan 0.000 0.222 95 P C 0.463 177.703 177.300 -0.100 0.000 1.147 95 P CA 1.189 64.212 63.100 -0.128 0.000 0.790 95 P CB 0.112 31.613 31.700 -0.330 0.000 0.780 96 Y N -1.286 118.993 120.300 -0.034 0.000 2.449 96 Y HA 0.437 4.987 4.550 0.000 0.000 0.254 96 Y C 2.110 177.870 175.900 -0.233 0.000 1.140 96 Y CA -0.029 57.754 58.100 -0.527 0.000 1.272 96 Y CB -0.264 37.812 38.460 -0.641 0.000 1.114 96 Y HN 0.005 nan 8.280 nan 0.000 0.525 97 A N -0.304 122.605 122.820 0.149 0.000 2.733 97 A HA 0.535 4.855 4.320 -0.000 0.000 0.210 97 A C 2.164 179.952 177.584 0.340 0.000 2.062 97 A CA 0.399 52.550 52.037 0.191 0.000 1.765 97 A CB -0.997 18.073 19.000 0.116 0.000 1.287 97 A HN 0.152 nan 8.150 nan 0.000 0.395 98 G N -0.499 108.443 108.800 0.235 0.000 2.559 98 G HA2 0.202 4.162 3.960 -0.000 0.000 0.216 98 G HA3 0.202 4.162 3.960 -0.000 0.000 0.216 98 G C 1.050 176.024 174.900 0.124 0.000 1.126 98 G CA 1.253 46.485 45.100 0.220 0.000 0.778 98 G HN 1.023 nan 8.290 nan 0.000 0.543 99 G N 0.478 109.369 108.800 0.151 0.000 3.141 99 G HA2 0.161 4.121 3.960 -0.000 0.000 0.218 99 G HA3 0.161 4.121 3.960 -0.000 0.000 0.218 99 G C 0.787 175.753 174.900 0.109 0.000 1.170 99 G CA -0.527 44.611 45.100 0.063 0.000 0.769 99 G HN 0.472 nan 8.290 nan 0.000 0.546 100 W N 0.421 121.842 121.300 0.202 0.000 2.377 100 W HA 0.135 4.796 4.660 0.001 0.000 0.341 100 W C -0.155 176.347 176.519 -0.029 0.000 1.240 100 W CA -0.484 56.926 57.345 0.107 0.000 1.311 100 W CB 0.384 29.947 29.460 0.171 0.000 1.175 100 W HN 0.037 nan 8.180 nan 0.000 0.571 101 I N 2.733 123.254 120.570 -0.082 0.000 3.132 101 I HA 0.154 4.324 4.170 -0.000 0.000 0.255 101 I C 0.223 176.386 176.117 0.077 0.000 1.118 101 I CA 0.482 61.692 61.300 -0.149 0.000 1.463 101 I CB -0.074 37.864 38.000 -0.102 0.000 1.356 101 I HN 0.394 nan 8.210 nan 0.000 0.463 102 F N -0.382 119.690 119.950 0.203 0.000 2.745 102 F HA 0.649 5.176 4.527 -0.001 0.000 0.316 102 F C -1.303 174.687 175.800 0.317 0.000 1.155 102 F CA -1.412 56.778 58.000 0.317 0.000 0.937 102 F CB 0.962 40.027 39.000 0.108 0.000 1.361 102 F HN -0.356 nan 8.300 nan 0.000 0.472 103 K N 1.606 122.317 120.400 0.517 0.000 2.259 103 K HA 0.739 5.059 4.320 -0.000 0.000 0.252 103 K C -1.691 175.109 176.600 0.333 0.000 0.936 103 K CA -0.781 55.653 56.287 0.245 0.000 0.810 103 K CB 2.973 35.503 32.500 0.050 0.000 1.143 103 K HN 0.785 nan 8.250 nan 0.000 0.427 104 I N 1.346 122.081 120.570 0.274 0.000 2.545 104 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 104 I C -1.148 175.085 176.117 0.194 0.000 1.040 104 I CA -0.787 60.665 61.300 0.253 0.000 1.068 104 I CB 1.534 39.725 38.000 0.317 0.000 1.251 104 I HN 0.467 nan 8.210 nan 0.000 0.424 105 K N 6.683 127.164 120.400 0.136 0.000 2.250 105 K HA 0.568 4.888 4.320 -0.000 0.000 0.280 105 K C -0.304 176.369 176.600 0.120 0.000 1.098 105 K CA -0.397 55.961 56.287 0.118 0.000 0.916 105 K CB 0.786 33.328 32.500 0.070 0.000 1.209 105 K HN 0.693 nan 8.250 nan 0.000 0.461 106 A N 2.683 125.605 122.820 0.170 0.000 2.511 106 A HA 0.056 4.376 4.320 -0.000 0.000 0.242 106 A C 0.853 178.483 177.584 0.077 0.000 1.069 106 A CA 0.205 52.309 52.037 0.112 0.000 0.763 106 A CB 0.221 19.288 19.000 0.112 0.000 1.001 106 A HN 0.878 nan 8.150 nan 0.000 0.498 107 S N 0.340 116.067 115.700 0.046 0.000 2.539 107 S HA 0.182 4.652 4.470 -0.000 0.000 0.221 107 S C -0.046 174.570 174.600 0.025 0.000 0.987 107 S CA 0.335 58.555 58.200 0.034 0.000 0.929 107 S CB 0.151 63.366 63.200 0.025 0.000 0.832 107 S HN 0.723 nan 8.310 nan 0.000 0.492 108 D N 1.023 121.436 120.400 0.021 0.000 2.386 108 D HA 0.233 4.872 4.640 -0.000 0.000 0.247 108 D C 0.405 176.710 176.300 0.009 0.000 1.336 108 D CA -0.225 53.782 54.000 0.012 0.000 0.976 108 D CB 1.500 42.302 40.800 0.004 0.000 1.257 108 D HN -0.076 nan 8.370 nan 0.000 0.570 109 E N 1.123 121.334 120.200 0.019 0.000 2.265 109 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 109 E C 1.584 178.190 176.600 0.008 0.000 0.996 109 E CA 0.765 57.178 56.400 0.021 0.000 0.832 109 E CB 0.321 30.039 29.700 0.029 0.000 0.756 109 E HN 0.553 nan 8.360 nan 0.000 0.491 110 S N 0.073 115.775 115.700 0.004 0.000 2.453 110 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 110 S C 1.703 176.298 174.600 -0.008 0.000 1.005 110 S CA 0.716 58.916 58.200 0.001 0.000 0.949 110 S CB -0.020 63.182 63.200 0.002 0.000 0.774 110 S HN 0.207 nan 8.310 nan 0.000 0.510 111 E N 1.089 121.279 120.200 -0.016 0.000 2.072 111 E HA 0.064 4.414 4.350 -0.000 0.000 0.190 111 E C 2.015 178.586 176.600 -0.049 0.000 0.982 111 E CA 1.108 57.490 56.400 -0.030 0.000 0.803 111 E CB -0.276 29.402 29.700 -0.037 0.000 0.755 111 E HN 0.512 nan 8.360 nan 0.000 0.453 112 L N 0.893 122.081 121.223 -0.059 0.000 2.083 112 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 112 L C 2.122 178.973 176.870 -0.031 0.000 1.083 112 L CA 1.224 56.014 54.840 -0.084 0.000 0.752 112 L CB -0.332 41.693 42.059 -0.056 0.000 0.899 112 L HN 0.110 nan 8.230 nan 0.000 0.433 113 E N -0.496 119.701 120.200 -0.007 0.000 2.274 113 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 113 E C 1.781 178.386 176.600 0.007 0.000 0.996 113 E CA 0.753 57.158 56.400 0.008 0.000 0.840 113 E CB 0.098 29.806 29.700 0.013 0.000 0.772 113 E HN 0.296 nan 8.360 nan 0.000 0.491 114 S N 0.467 116.166 115.700 -0.002 0.000 2.605 114 S HA 0.146 4.615 4.470 -0.000 0.000 0.217 114 S C 0.478 175.082 174.600 0.007 0.000 0.958 114 S CA -0.091 58.111 58.200 0.003 0.000 0.919 114 S CB 0.157 63.356 63.200 -0.002 0.000 0.780 114 S HN 0.100 nan 8.310 nan 0.000 0.507 115 L N 1.953 123.178 121.223 0.002 0.000 2.399 115 L HA 0.376 4.716 4.340 -0.000 0.000 0.266 115 L C 0.106 177.012 176.870 0.059 0.000 1.114 115 L CA -0.645 54.204 54.840 0.015 0.000 0.804 115 L CB 0.537 42.580 42.059 -0.027 0.000 1.146 115 L HN 0.070 nan 8.230 nan 0.000 0.451 116 L N 1.328 122.617 121.223 0.110 0.000 2.397 116 L HA 0.179 4.518 4.340 -0.000 0.000 0.271 116 L C -0.090 176.913 176.870 0.221 0.000 1.148 116 L CA -0.708 54.231 54.840 0.164 0.000 0.825 116 L CB 0.496 42.690 42.059 0.225 0.000 1.117 116 L HN 0.637 nan 8.230 nan 0.000 0.456 117 D N 1.858 122.368 120.400 0.183 0.000 2.423 117 D HA 0.275 4.915 4.640 -0.000 0.000 0.255 117 D C 0.908 177.371 176.300 0.272 0.000 1.174 117 D CA -0.175 53.948 54.000 0.205 0.000 1.008 117 D CB 1.068 41.939 40.800 0.118 0.000 1.101 117 D HN 0.503 nan 8.370 nan 0.000 0.516 118 A N 0.265 123.248 122.820 0.272 0.000 1.873 118 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 118 A C 2.136 179.757 177.584 0.062 0.000 1.193 118 A CA 2.737 54.896 52.037 0.203 0.000 0.629 118 A CB -1.594 17.508 19.000 0.169 0.000 0.826 118 A HN 0.709 nan 8.150 nan 0.000 0.447 119 T N 0.238 114.827 114.554 0.060 0.000 2.699 119 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 119 T C 2.075 176.785 174.700 0.016 0.000 1.036 119 T CA 1.803 63.917 62.100 0.023 0.000 1.147 119 T CB -0.429 68.453 68.868 0.023 0.000 0.862 119 T HN 0.647 nan 8.240 nan 0.000 0.446 120 A N -0.315 122.536 122.820 0.052 0.000 2.067 120 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 120 A C 2.006 179.621 177.584 0.052 0.000 1.156 120 A CA 0.738 52.803 52.037 0.047 0.000 0.683 120 A CB -0.644 18.400 19.000 0.072 0.000 0.808 120 A HN 0.549 nan 8.150 nan 0.000 0.455 121 Y N 0.609 120.851 120.300 -0.096 0.000 2.206 121 Y HA -0.074 4.475 4.550 -0.001 0.000 0.292 121 Y C 2.176 177.965 175.900 -0.185 0.000 1.123 121 Y CA 1.877 59.859 58.100 -0.196 0.000 1.142 121 Y CB -0.348 37.800 38.460 -0.520 0.000 1.006 121 Y HN 0.435 nan 8.280 nan 0.000 0.518 122 E N -0.027 120.065 120.200 -0.180 0.000 2.086 122 E HA -0.301 4.049 4.350 -0.000 0.000 0.200 122 E C 2.251 178.726 176.600 -0.208 0.000 1.012 122 E CA 1.552 57.831 56.400 -0.201 0.000 0.812 122 E CB -0.401 29.240 29.700 -0.097 0.000 0.743 122 E HN 0.550 nan 8.360 nan 0.000 0.453 123 A N 0.543 123.278 122.820 -0.141 0.000 2.070 123 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 123 A C 2.064 179.556 177.584 -0.153 0.000 1.159 123 A CA 0.975 52.941 52.037 -0.117 0.000 0.656 123 A CB -0.356 18.606 19.000 -0.064 0.000 0.800 123 A HN 0.260 nan 8.150 nan 0.000 0.453 124 L N -0.679 120.402 121.223 -0.235 0.000 2.179 124 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 124 L C 2.057 178.756 176.870 -0.285 0.000 1.096 124 L CA 1.292 55.989 54.840 -0.238 0.000 0.779 124 L CB -0.343 41.572 42.059 -0.240 0.000 0.922 124 L HN 0.380 nan 8.230 nan 0.000 0.443 125 L N -0.885 120.090 121.223 -0.413 0.000 1.993 125 L HA -0.146 4.193 4.340 -0.000 0.000 0.206 125 L C 2.367 179.125 176.870 -0.187 0.000 1.074 125 L CA 1.360 55.990 54.840 -0.350 0.000 0.746 125 L CB -0.868 40.950 42.059 -0.400 0.000 0.896 125 L HN 0.204 nan 8.230 nan 0.000 0.435 126 E N 0.060 120.167 120.200 -0.154 0.000 2.301 126 E HA -0.297 4.053 4.350 -0.000 0.000 0.224 126 E C 0.623 177.180 176.600 -0.071 0.000 1.092 126 E CA 1.573 57.917 56.400 -0.093 0.000 0.913 126 E CB -0.213 29.438 29.700 -0.082 0.000 0.776 126 E HN 0.398 nan 8.360 nan 0.000 0.465 127 D N 0.000 120.352 120.400 -0.080 0.000 6.856 127 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 127 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 127 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 127 D HN 0.000 nan 8.370 nan 0.000 0.683