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 3oms_1_A DATA FIRST_RESID 6 DATA SEQUENCE QKITTFLXFE GKAEEAXNFY TSLFDQSEIV SISRYDENGP GKEGTVIHAT DATA SEQUENCE FTLNGQEFXC IDSYVNHNFT FTPAXSLYVT CETEEEIDTV FHKLAQDGAI DATA SEQUENCE LXPLGSYPFS KKFGWLNDKY GVSWQLTLA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.968 176.000 -0.054 0.000 1.003 6 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 6 Q CB 0.000 28.684 28.738 -0.090 0.000 1.108 7 K N 2.864 123.233 120.400 -0.051 0.000 2.062 7 K HA 0.137 4.455 4.320 -0.003 0.000 0.205 7 K C 0.182 176.754 176.600 -0.048 0.000 1.051 7 K CA 1.035 57.296 56.287 -0.043 0.000 0.941 7 K CB 0.425 32.902 32.500 -0.039 0.000 0.719 7 K HN 0.532 nan 8.250 nan 0.000 0.440 8 I N 1.462 121.993 120.570 -0.066 0.000 2.389 8 I HA 0.167 4.335 4.170 -0.003 0.000 0.288 8 I C -1.006 175.045 176.117 -0.111 0.000 0.999 8 I CA -0.704 60.553 61.300 -0.071 0.000 1.129 8 I CB 2.179 40.138 38.000 -0.068 0.000 1.288 8 I HN -0.080 nan 8.210 nan 0.000 0.444 9 T N 3.693 118.195 114.554 -0.087 0.000 2.786 9 T HA 0.275 4.623 4.350 -0.003 0.000 0.283 9 T C 0.046 174.707 174.700 -0.065 0.000 0.992 9 T CA -0.487 61.529 62.100 -0.139 0.000 0.954 9 T CB 1.359 70.186 68.868 -0.068 0.000 0.934 9 T HN 0.438 nan 8.240 nan 0.000 0.440 10 T N 3.862 118.310 114.554 -0.177 0.000 2.870 10 T HA 0.356 4.704 4.350 -0.003 0.000 0.300 10 T C -0.671 174.167 174.700 0.229 0.000 0.989 10 T CA 0.051 62.174 62.100 0.038 0.000 1.139 10 T CB -0.111 68.801 68.868 0.074 0.000 0.920 10 T HN 0.481 nan 8.240 nan 0.000 0.537 11 F N 4.355 124.387 119.950 0.137 0.000 2.539 11 F HA 0.569 5.094 4.527 -0.003 0.000 0.328 11 F C -0.960 174.980 175.800 0.233 0.000 1.148 11 F CA -1.041 57.078 58.000 0.198 0.000 0.940 11 F CB 0.696 39.780 39.000 0.140 0.000 1.194 11 F HN 0.382 nan 8.300 nan 0.000 0.438 15 E N 0.458 120.852 120.200 0.323 0.000 3.388 15 E HA 0.489 4.837 4.350 -0.003 0.000 0.214 15 E C 0.533 177.230 176.600 0.163 0.000 1.040 15 E CA 0.321 56.831 56.400 0.184 0.000 1.327 15 E CB 0.958 30.711 29.700 0.089 0.000 1.243 15 E HN 0.907 nan 8.360 nan 0.000 0.444 16 G N 1.275 110.182 108.800 0.179 0.000 2.485 16 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.181 16 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.181 16 G C 0.846 175.775 174.900 0.049 0.000 0.999 16 G CA -0.495 44.669 45.100 0.107 0.000 0.721 16 G HN 0.081 nan 8.290 nan 0.000 0.486 17 K N 0.705 121.123 120.400 0.031 0.000 2.399 17 K HA 0.573 4.891 4.320 -0.003 0.000 0.204 17 K C 2.177 178.391 176.600 -0.643 0.000 1.023 17 K CA 0.569 56.751 56.287 -0.174 0.000 1.127 17 K CB 1.018 33.522 32.500 0.008 0.000 0.856 17 K HN 0.387 nan 8.250 nan 0.000 0.514 18 A N 1.918 124.413 122.820 -0.542 0.000 1.883 18 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 18 A C 2.194 179.389 177.584 -0.648 0.000 1.186 18 A CA 1.893 53.465 52.037 -0.775 0.000 0.624 18 A CB -0.309 18.608 19.000 -0.138 0.000 0.822 18 A HN 0.431 nan 8.150 nan 0.000 0.444 19 E N -0.578 119.395 120.200 -0.379 0.000 2.047 19 E HA -0.224 4.124 4.350 -0.003 0.000 0.191 19 E C 2.080 178.467 176.600 -0.354 0.000 0.987 19 E CA 1.193 57.411 56.400 -0.304 0.000 0.799 19 E CB -0.195 29.401 29.700 -0.173 0.000 0.752 19 E HN 0.729 nan 8.360 nan 0.000 0.449 20 E N 0.485 120.480 120.200 -0.342 0.000 2.085 20 E HA -0.162 4.186 4.350 -0.003 0.000 0.194 20 E C 0.691 177.017 176.600 -0.458 0.000 0.994 20 E CA 0.703 56.927 56.400 -0.293 0.000 0.801 20 E CB -0.133 29.462 29.700 -0.174 0.000 0.743 20 E HN 0.291 nan 8.360 nan 0.000 0.453 24 F N 2.529 122.306 119.950 -0.287 0.000 2.113 24 F HA -0.013 4.513 4.527 -0.002 0.000 0.297 24 F C 2.071 177.817 175.800 -0.090 0.000 1.103 24 F CA 1.574 59.455 58.000 -0.199 0.000 1.248 24 F CB -0.425 38.449 39.000 -0.210 0.000 0.999 24 F HN -0.031 nan 8.300 nan 0.000 0.475 25 Y N 0.907 121.088 120.300 -0.198 0.000 2.200 25 Y HA -0.149 4.400 4.550 -0.002 0.000 0.290 25 Y C 2.941 178.777 175.900 -0.106 0.000 1.137 25 Y CA 1.540 59.504 58.100 -0.225 0.000 1.163 25 Y CB -1.937 36.565 38.460 0.070 0.000 0.988 25 Y HN 0.213 nan 8.280 nan 0.000 0.518 26 T N -2.766 111.849 114.554 0.101 0.000 3.051 26 T HA -0.112 4.236 4.350 -0.003 0.000 0.269 26 T C 1.857 176.571 174.700 0.023 0.000 1.127 26 T CA 0.975 63.152 62.100 0.128 0.000 1.107 26 T CB -0.649 68.283 68.868 0.108 0.000 0.898 26 T HN 0.363 nan 8.240 nan 0.000 0.517 27 S N 0.684 116.337 115.700 -0.078 0.000 2.562 27 S HA 0.216 4.684 4.470 -0.003 0.000 0.221 27 S C 1.738 176.200 174.600 -0.231 0.000 0.975 27 S CA -0.128 58.002 58.200 -0.116 0.000 0.918 27 S CB -0.629 62.518 63.200 -0.089 0.000 0.772 27 S HN 0.568 nan 8.310 nan 0.000 0.531 28 L N -0.836 120.140 121.223 -0.410 0.000 2.463 28 L HA 0.448 4.786 4.340 -0.003 0.000 0.219 28 L C -0.379 175.965 176.870 -0.876 0.000 1.088 28 L CA 0.158 54.533 54.840 -0.776 0.000 0.849 28 L CB 0.058 41.341 42.059 -1.294 0.000 1.012 28 L HN 0.247 nan 8.230 nan 0.000 0.468 29 F N -1.152 118.751 119.950 -0.078 0.000 2.588 29 F HA 0.326 4.852 4.527 -0.003 0.000 0.314 29 F C 0.080 175.877 175.800 -0.006 0.000 1.069 29 F CA -1.530 56.448 58.000 -0.037 0.000 0.931 29 F CB 0.944 39.935 39.000 -0.015 0.000 1.260 29 F HN -0.284 nan 8.300 nan 0.000 0.465 30 D N 0.537 121.053 120.400 0.195 0.000 2.423 30 D HA 0.166 4.804 4.640 -0.003 0.000 0.238 30 D C -0.469 175.910 176.300 0.132 0.000 1.142 30 D CA 1.034 55.107 54.000 0.121 0.000 0.884 30 D CB 0.422 41.277 40.800 0.092 0.000 1.199 30 D HN 0.584 nan 8.370 nan 0.000 0.438 31 Q N 0.272 120.130 119.800 0.097 0.000 2.460 31 Q HA -0.176 4.162 4.340 -0.003 0.000 0.311 31 Q C -1.161 174.910 176.000 0.118 0.000 1.396 31 Q CA 0.503 56.360 55.803 0.090 0.000 0.838 31 Q CB -1.316 27.466 28.738 0.072 0.000 1.140 31 Q HN 0.254 nan 8.270 nan 0.000 0.415 32 S N 0.904 116.686 115.700 0.137 0.000 2.561 32 S HA 0.603 5.071 4.470 -0.003 0.000 0.303 32 S C -0.540 174.154 174.600 0.158 0.000 1.110 32 S CA -0.917 57.392 58.200 0.182 0.000 1.034 32 S CB 1.451 64.800 63.200 0.248 0.000 1.010 32 S HN 0.363 nan 8.310 nan 0.000 0.482 33 E N 1.809 122.115 120.200 0.176 0.000 2.412 33 E HA 0.492 4.840 4.350 -0.003 0.000 0.279 33 E C -1.246 175.463 176.600 0.182 0.000 0.984 33 E CA -1.070 55.414 56.400 0.141 0.000 0.788 33 E CB 1.075 30.831 29.700 0.094 0.000 1.277 33 E HN 0.412 nan 8.360 nan 0.000 0.455 34 I N 2.103 122.747 120.570 0.123 0.000 2.533 34 I HA -0.026 4.142 4.170 -0.003 0.000 0.284 34 I C 0.891 177.069 176.117 0.101 0.000 1.109 34 I CA -0.066 61.306 61.300 0.121 0.000 1.412 34 I CB 0.960 38.981 38.000 0.034 0.000 1.396 34 I HN 0.448 nan 8.210 nan 0.000 0.543 35 V N 4.322 124.306 119.914 0.117 0.000 2.436 35 V HA 0.015 4.133 4.120 -0.003 0.000 0.240 35 V C 0.663 176.788 176.094 0.052 0.000 1.040 35 V CA 1.108 63.454 62.300 0.078 0.000 1.052 35 V CB 0.221 32.090 31.823 0.077 0.000 0.707 35 V HN 0.890 nan 8.190 nan 0.000 0.469 36 S N -0.682 115.046 115.700 0.046 0.000 2.541 36 S HA 0.753 5.221 4.470 -0.003 0.000 0.271 36 S C -1.133 173.467 174.600 -0.000 0.000 1.133 36 S CA -0.543 57.671 58.200 0.024 0.000 0.876 36 S CB 2.650 65.868 63.200 0.031 0.000 1.105 36 S HN 0.275 nan 8.310 nan 0.000 0.470 37 I N 1.138 121.703 120.570 -0.010 0.000 2.649 37 I HA 0.588 4.757 4.170 -0.003 0.000 0.289 37 I C -1.611 174.490 176.117 -0.027 0.000 1.222 37 I CA -0.040 61.240 61.300 -0.032 0.000 1.046 37 I CB 1.947 39.923 38.000 -0.041 0.000 1.272 37 I HN 0.785 nan 8.210 nan 0.000 0.425 38 S N 6.739 122.418 115.700 -0.036 0.000 2.513 38 S HA 0.689 5.157 4.470 -0.003 0.000 0.299 38 S C -0.793 173.746 174.600 -0.102 0.000 1.087 38 S CA -0.772 57.395 58.200 -0.055 0.000 1.012 38 S CB 1.952 65.123 63.200 -0.047 0.000 1.044 38 S HN 0.568 nan 8.310 nan 0.000 0.485 39 R N 0.847 121.286 120.500 -0.102 0.000 2.750 39 R HA 0.402 4.740 4.340 -0.003 0.000 0.281 39 R C -1.425 174.816 176.300 -0.100 0.000 0.972 39 R CA -0.810 55.238 56.100 -0.088 0.000 0.912 39 R CB 1.227 31.520 30.300 -0.011 0.000 1.187 39 R HN 0.545 nan 8.270 nan 0.000 0.464 40 Y N 1.864 122.185 120.300 0.035 0.000 2.526 40 Y HA -0.068 4.479 4.550 -0.004 0.000 0.330 40 Y C 1.041 176.950 175.900 0.015 0.000 1.156 40 Y CA 0.211 58.326 58.100 0.026 0.000 1.419 40 Y CB 0.179 38.657 38.460 0.030 0.000 1.250 40 Y HN 0.642 nan 8.280 nan 0.000 0.540 41 D N 0.693 121.190 120.400 0.161 0.000 2.425 41 D HA -0.018 4.620 4.640 -0.003 0.000 0.274 41 D C 1.077 177.432 176.300 0.092 0.000 1.242 41 D CA -0.036 54.021 54.000 0.096 0.000 1.060 41 D CB 0.086 40.921 40.800 0.059 0.000 1.112 41 D HN 0.672 nan 8.370 nan 0.000 0.561 42 E N -0.938 119.294 120.200 0.054 0.000 2.265 42 E HA -0.217 4.131 4.350 -0.003 0.000 0.196 42 E C 0.374 176.988 176.600 0.024 0.000 0.996 42 E CA 0.836 57.257 56.400 0.034 0.000 0.832 42 E CB -0.446 29.267 29.700 0.022 0.000 0.756 42 E HN 0.291 nan 8.360 nan 0.000 0.491 43 N N 1.044 119.763 118.700 0.030 0.000 2.251 43 N HA 0.134 4.872 4.740 -0.003 0.000 0.217 43 N C 0.650 176.160 175.510 0.001 0.000 1.124 43 N CA 0.734 53.792 53.050 0.012 0.000 0.843 43 N CB 0.966 39.462 38.487 0.014 0.000 1.024 43 N HN 0.355 nan 8.380 nan 0.000 0.501 44 G N 2.454 111.257 108.800 0.006 0.000 2.575 44 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.267 44 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.267 44 G C -1.567 173.292 174.900 -0.069 0.000 1.264 44 G CA 0.025 45.062 45.100 -0.105 0.000 0.935 44 G HN 0.174 nan 8.290 nan 0.000 0.568 45 P HA 0.137 nan 4.420 nan 0.000 0.223 45 P C 1.301 178.287 177.300 -0.524 0.000 1.151 45 P CA 1.804 64.642 63.100 -0.437 0.000 0.787 45 P CB -0.292 30.985 31.700 -0.704 0.000 0.788 46 G N 0.449 108.569 108.800 -1.133 0.000 2.562 46 G HA2 0.225 4.183 3.960 -0.003 0.000 0.275 46 G HA3 0.225 4.183 3.960 -0.003 0.000 0.275 46 G C -0.394 174.215 174.900 -0.485 0.000 1.196 46 G CA -0.508 44.045 45.100 -0.912 0.000 0.908 46 G HN 0.008 nan 8.290 nan 0.000 0.524 47 K N 0.121 120.411 120.400 -0.183 0.000 2.355 47 K HA 0.071 4.389 4.320 -0.003 0.000 0.270 47 K C 0.560 177.182 176.600 0.036 0.000 1.003 47 K CA 0.081 56.339 56.287 -0.049 0.000 0.957 47 K CB 0.862 33.359 32.500 -0.006 0.000 0.939 47 K HN 0.618 nan 8.250 nan 0.000 0.482 48 E N 0.457 120.685 120.200 0.047 0.000 2.384 48 E HA -0.010 4.338 4.350 -0.003 0.000 0.266 48 E C 0.710 177.365 176.600 0.092 0.000 1.012 48 E CA 0.798 57.250 56.400 0.088 0.000 0.901 48 E CB 0.324 30.056 29.700 0.053 0.000 0.967 48 E HN 0.736 nan 8.360 nan 0.000 0.435 49 G N 3.100 111.967 108.800 0.111 0.000 2.267 49 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.257 49 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.257 49 G C 0.468 175.425 174.900 0.094 0.000 0.998 49 G CA 0.625 45.772 45.100 0.078 0.000 0.620 49 G HN 0.796 nan 8.290 nan 0.000 0.529 50 T N -1.295 113.359 114.554 0.167 0.000 2.828 50 T HA 0.576 4.924 4.350 -0.003 0.000 0.290 50 T C 0.510 175.343 174.700 0.221 0.000 1.019 50 T CA -0.054 62.160 62.100 0.191 0.000 1.031 50 T CB 2.068 71.072 68.868 0.227 0.000 1.001 50 T HN 0.827 nan 8.240 nan 0.000 0.531 51 V N 3.453 123.463 119.914 0.159 0.000 2.427 51 V HA 0.137 4.255 4.120 -0.003 0.000 0.268 51 V C 1.614 177.761 176.094 0.089 0.000 1.046 51 V CA -0.244 62.101 62.300 0.075 0.000 0.970 51 V CB -0.197 31.652 31.823 0.043 0.000 1.001 51 V HN 0.849 nan 8.190 nan 0.000 0.476 52 I N 3.118 123.563 120.570 -0.208 0.000 2.133 52 I HA -0.048 4.120 4.170 -0.003 0.000 0.238 52 I C 0.918 177.105 176.117 0.118 0.000 1.074 52 I CA 1.381 62.500 61.300 -0.301 0.000 1.342 52 I CB -0.073 37.620 38.000 -0.513 0.000 1.053 52 I HN 0.708 nan 8.210 nan 0.000 0.404 53 H N -0.691 118.363 119.070 -0.027 0.000 3.064 53 H HA 0.714 5.268 4.556 -0.003 0.000 0.352 53 H C -1.666 173.677 175.328 0.025 0.000 1.260 53 H CA -0.712 55.356 56.048 0.034 0.000 1.160 53 H CB 1.588 31.394 29.762 0.073 0.000 1.879 53 H HN 0.140 nan 8.280 nan 0.000 0.544 54 A N 2.312 124.747 122.820 -0.642 0.000 2.549 54 A HA 0.654 4.972 4.320 -0.003 0.000 0.297 54 A C -1.167 176.188 177.584 -0.382 0.000 1.061 54 A CA -0.501 51.327 52.037 -0.349 0.000 0.690 54 A CB 1.691 20.613 19.000 -0.129 0.000 1.287 54 A HN 0.599 nan 8.150 nan 0.000 0.402 55 T N 2.035 116.538 114.554 -0.086 0.000 2.841 55 T HA 0.741 5.089 4.350 -0.003 0.000 0.283 55 T C -0.780 174.062 174.700 0.237 0.000 1.000 55 T CA -0.088 62.039 62.100 0.045 0.000 0.977 55 T CB 0.465 69.347 68.868 0.025 0.000 0.979 55 T HN 0.867 nan 8.240 nan 0.000 0.446 56 F N -0.507 119.478 119.950 0.059 0.000 2.643 56 F HA 0.830 5.356 4.527 -0.002 0.000 0.314 56 F C -0.168 175.738 175.800 0.177 0.000 1.096 56 F CA -1.278 56.781 58.000 0.099 0.000 0.953 56 F CB 1.192 40.250 39.000 0.097 0.000 1.345 56 F HN 0.512 nan 8.300 nan 0.000 0.468 57 T N 0.330 115.033 114.554 0.249 0.000 2.888 57 T HA 0.751 5.099 4.350 -0.003 0.000 0.284 57 T C -1.011 173.854 174.700 0.276 0.000 1.017 57 T CA -0.779 61.424 62.100 0.172 0.000 1.022 57 T CB 1.718 70.662 68.868 0.127 0.000 1.013 57 T HN 0.764 nan 8.240 nan 0.000 0.465 58 L N 3.000 124.371 121.223 0.248 0.000 2.342 58 L HA 0.487 4.825 4.340 -0.003 0.000 0.276 58 L C 0.858 177.785 176.870 0.094 0.000 0.997 58 L CA -0.846 54.095 54.840 0.168 0.000 0.838 58 L CB 1.151 43.189 42.059 -0.036 0.000 1.224 58 L HN 0.979 nan 8.230 nan 0.000 0.416 59 N N 2.952 121.708 118.700 0.094 0.000 2.714 59 N HA -0.243 4.495 4.740 -0.003 0.000 0.252 59 N C 0.953 176.498 175.510 0.058 0.000 1.014 59 N CA 0.772 53.861 53.050 0.064 0.000 0.735 59 N CB -0.130 38.355 38.487 -0.002 0.000 0.924 59 N HN 1.169 nan 8.380 nan 0.000 0.540 60 G N -0.704 108.140 108.800 0.074 0.000 2.253 60 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.251 60 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.251 60 G C -0.107 174.811 174.900 0.029 0.000 0.998 60 G CA 0.586 45.715 45.100 0.048 0.000 0.621 60 G HN 0.587 nan 8.290 nan 0.000 0.524 61 Q N 1.049 120.877 119.800 0.047 0.000 2.267 61 Q HA 0.499 4.837 4.340 -0.003 0.000 0.255 61 Q C -0.174 175.785 176.000 -0.068 0.000 0.923 61 Q CA -0.255 55.532 55.803 -0.027 0.000 0.925 61 Q CB 1.188 29.927 28.738 0.002 0.000 1.195 61 Q HN 0.557 nan 8.270 nan 0.000 0.417 62 E N 2.057 122.126 120.200 -0.218 0.000 2.338 62 E HA 0.253 4.601 4.350 -0.003 0.000 0.272 62 E C -0.949 175.284 176.600 -0.613 0.000 1.029 62 E CA 0.127 56.376 56.400 -0.252 0.000 0.872 62 E CB 0.675 30.274 29.700 -0.169 0.000 1.015 62 E HN 0.328 nan 8.360 nan 0.000 0.417 66 I N -1.441 119.233 120.570 0.173 0.000 3.074 66 I HA 0.736 4.904 4.170 -0.003 0.000 0.310 66 I C -1.495 174.841 176.117 0.366 0.000 1.153 66 I CA -0.336 61.144 61.300 0.299 0.000 0.993 66 I CB 2.253 40.505 38.000 0.419 0.000 1.237 66 I HN 0.607 nan 8.210 nan 0.000 0.443 67 D N 3.151 123.753 120.400 0.336 0.000 2.373 67 D HA 0.189 4.827 4.640 -0.003 0.000 0.227 67 D C -0.278 176.229 176.300 0.345 0.000 1.091 67 D CA 0.136 54.334 54.000 0.329 0.000 0.840 67 D CB 1.859 42.821 40.800 0.269 0.000 1.060 67 D HN 0.570 nan 8.370 nan 0.000 0.502 68 S N 2.131 117.998 115.700 0.278 0.000 2.546 68 S HA -0.108 4.360 4.470 -0.003 0.000 0.290 68 S C 1.141 175.808 174.600 0.112 0.000 1.290 68 S CA -0.288 58.030 58.200 0.197 0.000 1.069 68 S CB 0.107 63.403 63.200 0.160 0.000 0.846 68 S HN 0.441 nan 8.310 nan 0.000 0.495 69 Y N 3.588 123.927 120.300 0.066 0.000 2.578 69 Y HA 0.504 5.052 4.550 -0.004 0.000 0.297 69 Y C 0.034 175.872 175.900 -0.102 0.000 1.176 69 Y CA -0.552 57.499 58.100 -0.081 0.000 1.315 69 Y CB -0.180 38.175 38.460 -0.176 0.000 1.031 69 Y HN 0.267 nan 8.280 nan 0.000 0.524 70 V N 1.779 121.435 119.914 -0.431 0.000 2.604 70 V HA 0.219 4.337 4.120 -0.003 0.000 0.305 70 V C -0.785 174.979 176.094 -0.550 0.000 1.043 70 V CA -1.290 60.715 62.300 -0.492 0.000 0.888 70 V CB 1.788 33.191 31.823 -0.700 0.000 0.995 70 V HN 0.257 nan 8.190 nan 0.000 0.429 71 N N 2.401 120.853 118.700 -0.414 0.000 2.458 71 N HA 0.387 5.125 4.740 -0.003 0.000 0.270 71 N C -0.771 174.420 175.510 -0.532 0.000 1.102 71 N CA -0.240 52.592 53.050 -0.363 0.000 0.967 71 N CB 0.467 38.835 38.487 -0.198 0.000 1.078 71 N HN 0.697 nan 8.380 nan 0.000 0.471 72 H N -0.013 118.844 119.070 -0.356 0.000 2.567 72 H HA 0.195 4.749 4.556 -0.003 0.000 0.345 72 H C 0.659 175.703 175.328 -0.473 0.000 1.169 72 H CA -0.913 54.797 56.048 -0.563 0.000 1.227 72 H CB 1.036 30.060 29.762 -1.230 0.000 1.607 72 H HN 0.626 nan 8.280 nan 0.000 0.534 73 N N 1.298 119.870 118.700 -0.213 0.000 2.383 73 N HA 0.009 4.747 4.740 -0.003 0.000 0.192 73 N C -0.713 174.798 175.510 0.001 0.000 1.141 73 N CA -0.027 52.981 53.050 -0.070 0.000 0.851 73 N CB -0.229 38.274 38.487 0.026 0.000 0.976 73 N HN 0.343 nan 8.380 nan 0.000 0.465 74 F N -3.012 116.950 119.950 0.019 0.000 2.640 74 F HA 0.874 5.399 4.527 -0.002 0.000 0.324 74 F C 0.201 175.961 175.800 -0.066 0.000 1.077 74 F CA -1.114 56.869 58.000 -0.028 0.000 0.965 74 F CB 1.199 40.162 39.000 -0.062 0.000 1.351 74 F HN -0.129 nan 8.300 nan 0.000 0.487 75 T N -0.715 113.951 114.554 0.187 0.000 2.587 75 T HA 0.531 4.879 4.350 -0.003 0.000 0.282 75 T C -1.336 173.356 174.700 -0.014 0.000 1.018 75 T CA -0.763 61.328 62.100 -0.016 0.000 1.120 75 T CB 0.269 69.127 68.868 -0.018 0.000 1.538 75 T HN 0.403 nan 8.240 nan 0.000 0.480 76 F N 2.472 122.500 119.950 0.128 0.000 2.553 76 F HA 0.450 4.974 4.527 -0.004 0.000 0.356 76 F C 1.473 177.328 175.800 0.091 0.000 1.142 76 F CA 0.072 58.125 58.000 0.089 0.000 1.322 76 F CB 0.602 39.645 39.000 0.072 0.000 1.126 76 F HN 0.597 nan 8.300 nan 0.000 0.599 77 T N -0.865 113.846 114.554 0.261 0.000 2.907 77 T HA 0.480 4.828 4.350 -0.003 0.000 0.290 77 T C -2.243 172.564 174.700 0.178 0.000 1.066 77 T CA -1.891 60.314 62.100 0.175 0.000 1.012 77 T CB 1.809 70.741 68.868 0.107 0.000 1.184 77 T HN 0.230 nan 8.240 nan 0.000 0.522 78 P HA 0.299 nan 4.420 nan 0.000 0.242 78 P C 0.485 177.928 177.300 0.238 0.000 1.197 78 P CA 0.138 63.368 63.100 0.217 0.000 0.765 78 P CB -0.321 31.431 31.700 0.088 0.000 0.936 82 L N 2.188 123.235 121.223 -0.292 0.000 2.262 82 L HA 0.484 4.822 4.340 -0.003 0.000 0.288 82 L C -1.150 175.678 176.870 -0.070 0.000 1.035 82 L CA -0.623 54.036 54.840 -0.301 0.000 0.820 82 L CB 0.846 42.406 42.059 -0.832 0.000 1.204 82 L HN 0.791 nan 8.230 nan 0.000 0.424 83 Y N 4.204 124.437 120.300 -0.113 0.000 2.367 83 Y HA 0.469 5.017 4.550 -0.003 0.000 0.342 83 Y C -0.424 175.479 175.900 0.006 0.000 0.979 83 Y CA -0.557 57.507 58.100 -0.061 0.000 1.161 83 Y CB 1.117 39.529 38.460 -0.081 0.000 1.155 83 Y HN 0.239 nan 8.280 nan 0.000 0.503 84 V N 5.621 125.437 119.914 -0.163 0.000 2.398 84 V HA 0.340 4.458 4.120 -0.003 0.000 0.286 84 V C -0.115 175.893 176.094 -0.142 0.000 1.026 84 V CA -0.716 61.545 62.300 -0.064 0.000 0.868 84 V CB 1.575 33.444 31.823 0.076 0.000 0.982 84 V HN 0.833 nan 8.190 nan 0.000 0.443 85 T N 1.594 116.131 114.554 -0.028 0.000 2.758 85 T HA 0.535 4.883 4.350 -0.003 0.000 0.285 85 T C -0.362 174.358 174.700 0.034 0.000 0.981 85 T CA -0.509 61.595 62.100 0.006 0.000 0.965 85 T CB 0.641 69.561 68.868 0.086 0.000 0.927 85 T HN 0.609 nan 8.240 nan 0.000 0.448 86 C N 3.543 122.866 119.300 0.038 0.000 2.391 86 C HA 0.529 4.987 4.460 -0.003 0.000 0.339 86 C C 1.675 176.695 174.990 0.049 0.000 1.205 86 C CA -0.764 58.288 59.018 0.058 0.000 1.937 86 C CB 1.293 29.066 27.740 0.055 0.000 2.341 86 C HN 0.969 nan 8.230 nan 0.000 0.516 87 E N 0.481 120.711 120.200 0.050 0.000 2.250 87 E HA 0.012 4.360 4.350 -0.003 0.000 0.192 87 E C 0.804 177.425 176.600 0.034 0.000 0.986 87 E CA 0.777 57.202 56.400 0.041 0.000 0.849 87 E CB 0.203 29.927 29.700 0.040 0.000 0.797 87 E HN 0.897 nan 8.360 nan 0.000 0.482 88 T N -2.370 112.204 114.554 0.033 0.000 2.906 88 T HA 0.316 4.664 4.350 -0.003 0.000 0.295 88 T C 0.844 175.558 174.700 0.023 0.000 1.061 88 T CA -0.818 61.297 62.100 0.025 0.000 1.000 88 T CB 2.605 71.486 68.868 0.021 0.000 1.103 88 T HN -0.301 nan 8.240 nan 0.000 0.486 89 E N 0.764 120.975 120.200 0.017 0.000 2.097 89 E HA -0.239 4.109 4.350 -0.003 0.000 0.196 89 E C 1.731 178.341 176.600 0.018 0.000 1.000 89 E CA 1.904 58.312 56.400 0.014 0.000 0.804 89 E CB -0.038 29.667 29.700 0.008 0.000 0.740 89 E HN 0.948 nan 8.360 nan 0.000 0.454 90 E N 0.826 121.035 120.200 0.015 0.000 2.058 90 E HA -0.239 4.109 4.350 -0.003 0.000 0.194 90 E C 2.099 178.710 176.600 0.018 0.000 0.997 90 E CA 1.517 57.926 56.400 0.015 0.000 0.801 90 E CB -0.069 29.635 29.700 0.008 0.000 0.746 90 E HN 0.252 nan 8.360 nan 0.000 0.450 91 E N 0.447 120.659 120.200 0.019 0.000 2.051 91 E HA -0.203 4.145 4.350 -0.003 0.000 0.192 91 E C 2.281 178.895 176.600 0.023 0.000 0.991 91 E CA 1.220 57.630 56.400 0.017 0.000 0.799 91 E CB -0.219 29.501 29.700 0.034 0.000 0.748 91 E HN 0.473 nan 8.360 nan 0.000 0.449 92 I N 0.991 121.580 120.570 0.032 0.000 2.252 92 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 92 I C 1.486 177.642 176.117 0.065 0.000 1.102 92 I CA 1.488 62.809 61.300 0.035 0.000 1.385 92 I CB -0.063 37.942 38.000 0.009 0.000 1.064 92 I HN 0.091 nan 8.210 nan 0.000 0.414 93 D N 0.324 120.770 120.400 0.077 0.000 2.104 93 D HA -0.171 4.467 4.640 -0.003 0.000 0.194 93 D C 2.159 178.616 176.300 0.262 0.000 0.994 93 D CA 1.908 56.015 54.000 0.179 0.000 0.830 93 D CB -0.412 40.461 40.800 0.122 0.000 0.959 93 D HN 0.341 nan 8.370 nan 0.000 0.452 94 T N 0.451 115.074 114.554 0.114 0.000 2.737 94 T HA -0.065 4.283 4.350 -0.003 0.000 0.265 94 T C 2.272 176.982 174.700 0.017 0.000 1.038 94 T CA 0.824 62.962 62.100 0.063 0.000 1.144 94 T CB -0.291 68.571 68.868 -0.009 0.000 0.866 94 T HN -0.037 nan 8.240 nan 0.000 0.434 95 V N 0.958 120.841 119.914 -0.051 0.000 2.358 95 V HA -0.084 4.034 4.120 -0.003 0.000 0.246 95 V C 1.990 178.003 176.094 -0.135 0.000 1.047 95 V CA 1.418 63.603 62.300 -0.191 0.000 1.035 95 V CB -0.789 30.881 31.823 -0.255 0.000 0.658 95 V HN 0.376 nan 8.190 nan 0.000 0.452 96 F N 1.032 120.881 119.950 -0.169 0.000 2.069 96 F HA -0.251 4.275 4.527 -0.003 0.000 0.298 96 F C 2.432 178.102 175.800 -0.217 0.000 1.113 96 F CA 2.377 60.246 58.000 -0.218 0.000 1.214 96 F CB -0.397 38.446 39.000 -0.263 0.000 0.978 96 F HN 0.243 nan 8.300 nan 0.000 0.474 97 H N -0.486 118.651 119.070 0.112 0.000 2.423 97 H HA -0.073 4.481 4.556 -0.003 0.000 0.297 97 H C 2.149 177.453 175.328 -0.040 0.000 1.075 97 H CA 1.656 57.732 56.048 0.046 0.000 1.342 97 H CB -0.104 29.708 29.762 0.084 0.000 1.395 97 H HN 0.225 nan 8.280 nan 0.000 0.530 98 K N 0.293 120.718 120.400 0.042 0.000 2.025 98 K HA -0.086 4.233 4.320 -0.003 0.000 0.207 98 K C 1.968 178.631 176.600 0.105 0.000 1.049 98 K CA 1.079 57.402 56.287 0.060 0.000 0.933 98 K CB -0.094 32.404 32.500 -0.003 0.000 0.714 98 K HN 0.209 nan 8.250 nan 0.000 0.438 99 L N 0.483 121.651 121.223 -0.090 0.000 2.201 99 L HA -0.128 4.210 4.340 -0.003 0.000 0.212 99 L C 2.391 179.163 176.870 -0.162 0.000 1.105 99 L CA 0.733 55.502 54.840 -0.118 0.000 0.775 99 L CB -0.412 41.362 42.059 -0.476 0.000 0.913 99 L HN 0.205 nan 8.230 nan 0.000 0.440 100 A N -1.268 121.372 122.820 -0.300 0.000 2.121 100 A HA -0.079 4.239 4.320 -0.003 0.000 0.218 100 A C 1.002 178.514 177.584 -0.120 0.000 1.154 100 A CA 0.480 52.354 52.037 -0.272 0.000 0.679 100 A CB -0.228 18.566 19.000 -0.343 0.000 0.795 100 A HN 0.306 nan 8.150 nan 0.000 0.458 101 Q N 1.059 120.809 119.800 -0.084 0.000 2.255 101 Q HA 0.101 4.439 4.340 -0.003 0.000 0.280 101 Q C -0.518 175.404 176.000 -0.131 0.000 1.068 101 Q CA 0.350 56.101 55.803 -0.087 0.000 0.911 101 Q CB 0.191 28.872 28.738 -0.095 0.000 1.157 101 Q HN 0.430 nan 8.270 nan 0.000 0.380 102 D N 1.033 121.372 120.400 -0.102 0.000 2.983 102 D HA -0.174 4.464 4.640 -0.003 0.000 0.225 102 D C 0.526 176.769 176.300 -0.094 0.000 1.174 102 D CA 1.562 55.499 54.000 -0.105 0.000 0.831 102 D CB -1.046 39.664 40.800 -0.150 0.000 1.104 102 D HN 0.719 nan 8.370 nan 0.000 0.421 103 G N -0.962 107.794 108.800 -0.073 0.000 2.671 103 G HA2 0.772 4.730 3.960 -0.003 0.000 0.275 103 G HA3 0.772 4.730 3.960 -0.003 0.000 0.275 103 G C -0.793 174.098 174.900 -0.014 0.000 1.368 103 G CA 0.099 45.176 45.100 -0.038 0.000 1.044 103 G HN 0.451 nan 8.290 nan 0.000 0.543 104 A N -0.427 122.398 122.820 0.008 0.000 2.359 104 A HA 0.616 4.935 4.320 -0.003 0.000 0.303 104 A C -0.765 176.838 177.584 0.031 0.000 1.066 104 A CA -0.523 51.527 52.037 0.022 0.000 0.730 104 A CB 1.098 20.118 19.000 0.032 0.000 1.211 104 A HN 0.427 nan 8.150 nan 0.000 0.439 105 I N 3.483 124.081 120.570 0.046 0.000 2.371 105 I HA 0.280 4.448 4.170 -0.003 0.000 0.290 105 I C 0.279 176.445 176.117 0.082 0.000 1.028 105 I CA 0.091 61.449 61.300 0.095 0.000 1.345 105 I CB 0.448 38.534 38.000 0.144 0.000 1.407 105 I HN 0.567 nan 8.210 nan 0.000 0.501 109 L N 1.458 122.449 121.223 -0.387 0.000 2.418 109 L HA 0.609 4.947 4.340 -0.003 0.000 0.274 109 L C 0.606 177.334 176.870 -0.236 0.000 1.135 109 L CA 1.872 56.336 54.840 -0.628 0.000 0.870 109 L CB -0.111 41.144 42.059 -1.340 0.000 1.154 109 L HN 0.929 nan 8.230 nan 0.000 0.462 110 G N 2.377 111.123 108.800 -0.089 0.000 2.348 110 G HA2 0.339 4.297 3.960 -0.003 0.000 0.296 110 G HA3 0.339 4.297 3.960 -0.003 0.000 0.296 110 G C -1.366 173.448 174.900 -0.144 0.000 1.258 110 G CA -0.152 44.861 45.100 -0.145 0.000 0.868 110 G HN 0.824 nan 8.290 nan 0.000 0.488 111 S N -0.797 114.738 115.700 -0.276 0.000 2.537 111 S HA 0.781 5.249 4.470 -0.003 0.000 0.275 111 S C -0.980 173.311 174.600 -0.515 0.000 1.272 111 S CA -0.231 57.819 58.200 -0.250 0.000 1.050 111 S CB 0.991 64.080 63.200 -0.185 0.000 0.961 111 S HN 0.581 nan 8.310 nan 0.000 0.496 112 Y N 1.195 121.319 120.300 -0.294 0.000 2.609 112 Y HA 0.434 4.982 4.550 -0.003 0.000 0.342 112 Y C -1.928 173.714 175.900 -0.430 0.000 1.058 112 Y CA -2.244 55.572 58.100 -0.473 0.000 1.055 112 Y CB 1.343 39.160 38.460 -1.071 0.000 1.292 112 Y HN 0.396 nan 8.280 nan 0.000 0.476 113 P HA -0.176 nan 4.420 nan 0.000 0.216 113 P C 0.997 178.297 177.300 -0.000 0.000 1.150 113 P CA 1.735 64.830 63.100 -0.008 0.000 0.837 113 P CB -0.059 31.709 31.700 0.112 0.000 0.786 114 F N -2.828 117.155 119.950 0.055 0.000 2.780 114 F HA 0.354 4.879 4.527 -0.003 0.000 0.299 114 F C 0.667 176.471 175.800 0.006 0.000 1.146 114 F CA -0.154 57.843 58.000 -0.006 0.000 1.428 114 F CB -0.365 38.582 39.000 -0.088 0.000 1.115 114 F HN -0.205 nan 8.300 nan 0.000 0.583 115 S N 0.121 115.704 115.700 -0.194 0.000 2.548 115 S HA 0.219 4.687 4.470 -0.003 0.000 0.278 115 S C 0.486 175.063 174.600 -0.039 0.000 1.150 115 S CA -0.800 57.369 58.200 -0.052 0.000 0.907 115 S CB 1.160 64.366 63.200 0.009 0.000 1.108 115 S HN 0.393 nan 8.310 nan 0.000 0.459 116 K N 2.234 122.641 120.400 0.011 0.000 2.148 116 K HA 0.092 4.410 4.320 -0.003 0.000 0.204 116 K C 0.314 176.922 176.600 0.013 0.000 1.050 116 K CA 0.944 57.231 56.287 0.001 0.000 0.942 116 K CB -0.070 32.436 32.500 0.010 0.000 0.724 116 K HN 0.221 nan 8.250 nan 0.000 0.446 117 K N 0.007 120.446 120.400 0.065 0.000 2.651 117 K HA 0.316 4.634 4.320 -0.003 0.000 0.259 117 K C -2.292 174.416 176.600 0.179 0.000 1.017 117 K CA -0.559 55.773 56.287 0.075 0.000 0.897 117 K CB 1.103 33.615 32.500 0.021 0.000 1.262 117 K HN 0.164 nan 8.250 nan 0.000 0.460 118 F N 2.011 121.988 119.950 0.045 0.000 2.641 118 F HA 0.804 5.329 4.527 -0.003 0.000 0.308 118 F C -0.814 175.029 175.800 0.072 0.000 1.105 118 F CA -0.200 57.837 58.000 0.061 0.000 0.964 118 F CB 2.166 41.230 39.000 0.106 0.000 1.294 118 F HN 0.516 nan 8.300 nan 0.000 0.442 119 G N 2.425 110.679 108.800 -0.911 0.000 2.692 119 G HA2 0.507 4.465 3.960 -0.003 0.000 0.291 119 G HA3 0.507 4.465 3.960 -0.003 0.000 0.291 119 G C -2.921 171.677 174.900 -0.503 0.000 1.423 119 G CA -0.608 44.155 45.100 -0.563 0.000 0.843 119 G HN 0.673 nan 8.290 nan 0.000 0.486 120 W N 1.478 122.723 121.300 -0.092 0.000 3.042 120 W HA 0.675 5.333 4.660 -0.004 0.000 0.337 120 W C -1.755 174.848 176.519 0.141 0.000 1.086 120 W CA -1.348 56.003 57.345 0.010 0.000 1.236 120 W CB 1.644 31.157 29.460 0.088 0.000 1.381 120 W HN 0.720 nan 8.180 nan 0.000 0.472 121 L N 1.979 123.530 121.223 0.547 0.000 2.491 121 L HA 0.644 4.982 4.340 -0.003 0.000 0.254 121 L C -1.114 175.941 176.870 0.309 0.000 1.048 121 L CA -1.226 53.765 54.840 0.252 0.000 0.855 121 L CB 1.474 43.498 42.059 -0.058 0.000 1.466 121 L HN 0.391 nan 8.230 nan 0.000 0.409 122 N N 0.180 118.992 118.700 0.187 0.000 2.400 122 N HA 0.475 5.213 4.740 -0.003 0.000 0.288 122 N C -1.360 174.264 175.510 0.190 0.000 1.024 122 N CA -0.819 52.363 53.050 0.220 0.000 0.894 122 N CB 1.285 39.868 38.487 0.160 0.000 1.173 122 N HN 0.890 nan 8.380 nan 0.000 0.487 123 D N 0.615 121.198 120.400 0.305 0.000 2.414 123 D HA -0.006 4.632 4.640 -0.003 0.000 0.251 123 D C 1.003 177.369 176.300 0.109 0.000 1.252 123 D CA -0.370 53.772 54.000 0.236 0.000 0.999 123 D CB 0.608 41.692 40.800 0.473 0.000 1.093 123 D HN 0.530 nan 8.370 nan 0.000 0.515 124 K N -0.967 119.381 120.400 -0.087 0.000 2.360 124 K HA -0.202 4.116 4.320 -0.003 0.000 0.201 124 K C 1.012 177.447 176.600 -0.276 0.000 1.046 124 K CA 1.171 57.288 56.287 -0.284 0.000 0.940 124 K CB -0.540 31.634 32.500 -0.545 0.000 0.748 124 K HN 0.428 nan 8.250 nan 0.000 0.465 125 Y N 0.269 120.697 120.300 0.214 0.000 2.482 125 Y HA 0.253 4.800 4.550 -0.004 0.000 0.270 125 Y C 1.667 177.778 175.900 0.352 0.000 1.152 125 Y CA 0.212 58.503 58.100 0.318 0.000 1.292 125 Y CB 0.696 39.447 38.460 0.484 0.000 1.070 125 Y HN 0.367 nan 8.280 nan 0.000 0.528 126 G N -0.309 108.702 108.800 0.351 0.000 2.176 126 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.232 126 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.232 126 G C -0.087 174.953 174.900 0.232 0.000 0.986 126 G CA 0.027 45.325 45.100 0.329 0.000 0.643 126 G HN 0.094 nan 8.290 nan 0.000 0.522 127 V N 1.488 121.436 119.914 0.057 0.000 2.555 127 V HA 0.538 4.656 4.120 -0.003 0.000 0.286 127 V C 1.021 177.124 176.094 0.016 0.000 1.044 127 V CA 0.642 62.802 62.300 -0.234 0.000 1.026 127 V CB 1.577 33.199 31.823 -0.335 0.000 0.981 127 V HN 0.415 nan 8.190 nan 0.000 0.480 128 S N 4.713 120.384 115.700 -0.049 0.000 2.475 128 S HA 0.536 5.004 4.470 -0.003 0.000 0.281 128 S C -1.154 173.429 174.600 -0.028 0.000 1.198 128 S CA -0.509 57.788 58.200 0.162 0.000 1.063 128 S CB 0.200 63.590 63.200 0.317 0.000 0.972 128 S HN 0.558 nan 8.310 nan 0.000 0.486 129 W N 2.735 124.115 121.300 0.134 0.000 2.785 129 W HA 0.495 5.153 4.660 -0.003 0.000 0.333 129 W C -0.199 176.252 176.519 -0.114 0.000 1.062 129 W CA -0.712 56.624 57.345 -0.015 0.000 1.233 129 W CB 1.290 30.728 29.460 -0.036 0.000 1.413 129 W HN 0.464 nan 8.180 nan 0.000 0.489 130 Q N 2.633 122.380 119.800 -0.089 0.000 2.337 130 Q HA 0.723 5.061 4.340 -0.003 0.000 0.266 130 Q C -1.291 174.517 176.000 -0.320 0.000 1.023 130 Q CA -1.198 54.367 55.803 -0.397 0.000 0.829 130 Q CB 2.444 30.867 28.738 -0.525 0.000 1.306 130 Q HN 0.321 nan 8.270 nan 0.000 0.449 131 L N 1.009 121.990 121.223 -0.404 0.000 2.410 131 L HA 0.652 4.990 4.340 -0.003 0.000 0.270 131 L C -0.331 176.381 176.870 -0.264 0.000 0.983 131 L CA -0.247 54.442 54.840 -0.251 0.000 0.822 131 L CB 2.405 44.446 42.059 -0.029 0.000 1.285 131 L HN 0.548 nan 8.230 nan 0.000 0.409 132 T N 2.042 116.497 114.554 -0.165 0.000 2.883 132 T HA 0.655 5.003 4.350 -0.003 0.000 0.301 132 T C -1.752 172.964 174.700 0.026 0.000 1.158 132 T CA -0.434 61.680 62.100 0.023 0.000 1.007 132 T CB 1.301 70.253 68.868 0.139 0.000 1.186 132 T HN 0.385 nan 8.240 nan 0.000 0.499 133 L N 3.714 124.977 121.223 0.067 0.000 2.264 133 L HA 0.828 5.166 4.340 -0.003 0.000 0.289 133 L C 0.409 177.320 176.870 0.068 0.000 1.044 133 L CA -0.103 54.769 54.840 0.053 0.000 0.807 133 L CB 0.423 42.508 42.059 0.043 0.000 1.192 133 L HN 0.839 nan 8.230 nan 0.000 0.425 134 A N 0.000 122.857 122.820 0.061 0.000 2.254 134 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 134 A CA 0.000 52.077 52.037 0.066 0.000 0.836 134 A CB 0.000 19.038 19.000 0.064 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486