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 1m1e_1_B DATA FIRST_RESID 9 DATA SEQUENCE KSPEEMYIQQ KVRVLLMLRK MGSNLTASEE EFLRTYAGVV NSQLSQXXXX DATA SEQUENCE XIDQGAEDVV MAFSRSETED 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 9 K HA 0.000 nan 4.320 nan 0.000 0.000 9 K C 0.000 176.610 176.600 0.017 0.000 0.000 9 K CA 0.000 56.297 56.287 0.016 0.000 0.000 9 K CB 0.000 32.508 32.500 0.014 0.000 0.000 10 S N -1.174 114.539 115.700 0.021 0.000 2.636 10 S HA 0.408 4.878 4.470 0.001 0.000 0.266 10 S C -2.786 171.831 174.600 0.028 0.000 1.147 10 S CA -1.043 57.170 58.200 0.021 0.000 0.815 10 S CB 1.680 64.891 63.200 0.020 0.000 1.119 10 S HN 0.315 nan 8.310 nan 0.000 0.470 11 P HA -0.093 nan 4.420 nan 0.000 0.215 11 P C 1.517 178.851 177.300 0.056 0.000 1.157 11 P CA 1.674 64.796 63.100 0.036 0.000 0.868 11 P CB 0.027 31.737 31.700 0.017 0.000 0.788 12 E N 0.355 120.575 120.200 0.034 0.000 2.049 12 E HA -0.270 4.081 4.350 0.001 0.000 0.198 12 E C 1.802 178.452 176.600 0.083 0.000 1.007 12 E CA 1.486 57.912 56.400 0.042 0.000 0.809 12 E CB -0.348 29.366 29.700 0.023 0.000 0.749 12 E HN 0.267 nan 8.360 nan 0.000 0.450 13 E N -0.469 119.763 120.200 0.054 0.000 2.106 13 E HA -0.174 4.177 4.350 0.001 0.000 0.192 13 E C 2.165 178.789 176.600 0.039 0.000 0.984 13 E CA 1.097 57.518 56.400 0.036 0.000 0.806 13 E CB -0.012 29.704 29.700 0.026 0.000 0.750 13 E HN 0.357 nan 8.360 nan 0.000 0.458 14 M N -0.296 119.337 119.600 0.056 0.000 2.117 14 M HA -0.179 4.302 4.480 0.001 0.000 0.262 14 M C 2.179 178.516 176.300 0.062 0.000 1.065 14 M CA 1.448 56.776 55.300 0.047 0.000 1.114 14 M CB -0.966 31.663 32.600 0.049 0.000 1.361 14 M HN 0.200 nan 8.290 nan 0.000 0.408 15 Y N 1.197 121.483 120.300 -0.023 0.000 2.097 15 Y HA -0.238 4.313 4.550 0.002 0.000 0.282 15 Y C 2.239 178.125 175.900 -0.024 0.000 1.152 15 Y CA 1.901 59.986 58.100 -0.026 0.000 1.136 15 Y CB -0.387 38.059 38.460 -0.022 0.000 0.975 15 Y HN 0.099 nan 8.280 nan 0.000 0.498 16 I N 0.081 120.719 120.570 0.113 0.000 2.127 16 I HA -0.395 3.775 4.170 0.001 0.000 0.241 16 I C 2.461 178.551 176.117 -0.044 0.000 1.075 16 I CA 1.851 63.157 61.300 0.010 0.000 1.334 16 I CB -0.574 37.273 38.000 -0.255 0.000 1.040 16 I HN 0.350 nan 8.210 nan 0.000 0.405 17 Q N 0.120 119.887 119.800 -0.054 0.000 2.124 17 Q HA -0.275 4.065 4.340 0.001 0.000 0.202 17 Q C 2.260 178.232 176.000 -0.046 0.000 0.977 17 Q CA 1.522 57.301 55.803 -0.039 0.000 0.850 17 Q CB -0.140 28.583 28.738 -0.025 0.000 0.901 17 Q HN 0.599 nan 8.270 nan 0.000 0.429 18 Q N 0.443 120.190 119.800 -0.088 0.000 2.083 18 Q HA -0.139 4.202 4.340 0.001 0.000 0.198 18 Q C 1.977 177.880 176.000 -0.161 0.000 0.969 18 Q CA 1.069 56.799 55.803 -0.121 0.000 0.838 18 Q CB -0.012 28.634 28.738 -0.152 0.000 0.900 18 Q HN 0.168 nan 8.270 nan 0.000 0.436 19 K N 0.335 120.585 120.400 -0.249 0.000 2.057 19 K HA -0.129 4.191 4.320 0.001 0.000 0.206 19 K C 1.931 178.499 176.600 -0.054 0.000 1.050 19 K CA 1.003 57.124 56.287 -0.277 0.000 0.935 19 K CB 0.061 32.243 32.500 -0.530 0.000 0.715 19 K HN 0.010 nan 8.250 nan 0.000 0.439 20 V N 1.360 121.337 119.914 0.106 0.000 2.295 20 V HA -0.242 3.879 4.120 0.001 0.000 0.246 20 V C 2.553 178.680 176.094 0.055 0.000 1.049 20 V CA 2.106 64.501 62.300 0.159 0.000 1.024 20 V CB -0.544 31.349 31.823 0.118 0.000 0.648 20 V HN 0.412 nan 8.190 nan 0.000 0.447 21 R N -0.244 120.261 120.500 0.009 0.000 2.073 21 R HA -0.142 4.198 4.340 0.001 0.000 0.234 21 R C 2.226 178.516 176.300 -0.016 0.000 1.134 21 R CA 1.832 57.928 56.100 -0.006 0.000 0.952 21 R CB -0.366 29.922 30.300 -0.020 0.000 0.850 21 R HN 0.372 nan 8.270 nan 0.000 0.433 22 V N 1.447 121.337 119.914 -0.041 0.000 2.295 22 V HA -0.260 3.861 4.120 0.001 0.000 0.246 22 V C 2.396 178.471 176.094 -0.032 0.000 1.049 22 V CA 1.783 64.054 62.300 -0.049 0.000 1.024 22 V CB -0.399 31.372 31.823 -0.086 0.000 0.648 22 V HN 0.352 nan 8.190 nan 0.000 0.447 23 L N -0.839 120.371 121.223 -0.023 0.000 2.046 23 L HA -0.199 4.141 4.340 0.001 0.000 0.208 23 L C 2.427 179.307 176.870 0.017 0.000 1.077 23 L CA 1.527 56.368 54.840 0.001 0.000 0.747 23 L CB -0.575 41.507 42.059 0.037 0.000 0.896 23 L HN 0.306 nan 8.230 nan 0.000 0.432 24 L N -1.149 120.089 121.223 0.025 0.000 2.046 24 L HA -0.243 4.098 4.340 0.001 0.000 0.208 24 L C 2.627 179.503 176.870 0.010 0.000 1.077 24 L CA 1.082 55.936 54.840 0.023 0.000 0.747 24 L CB -0.350 41.724 42.059 0.024 0.000 0.896 24 L HN 0.334 nan 8.230 nan 0.000 0.432 25 M N -0.214 119.387 119.600 0.002 0.000 2.175 25 M HA -0.174 4.307 4.480 0.001 0.000 0.264 25 M C 1.991 178.289 176.300 -0.004 0.000 1.063 25 M CA 1.665 56.964 55.300 -0.003 0.000 1.119 25 M CB -0.326 32.269 32.600 -0.009 0.000 1.377 25 M HN 0.109 nan 8.290 nan 0.000 0.415 26 L N 0.102 121.321 121.223 -0.006 0.000 2.046 26 L HA -0.156 4.184 4.340 0.001 0.000 0.208 26 L C 2.492 179.362 176.870 -0.001 0.000 1.077 26 L CA 1.931 56.767 54.840 -0.007 0.000 0.747 26 L CB -0.799 41.252 42.059 -0.012 0.000 0.896 26 L HN 0.392 nan 8.230 nan 0.000 0.432 27 R N -0.338 120.165 120.500 0.005 0.000 2.092 27 R HA -0.201 4.140 4.340 0.001 0.000 0.231 27 R C 2.400 178.704 176.300 0.006 0.000 1.119 27 R CA 1.651 57.755 56.100 0.008 0.000 0.970 27 R CB -0.187 30.122 30.300 0.015 0.000 0.864 27 R HN 0.387 nan 8.270 nan 0.000 0.440 28 K N 0.169 120.572 120.400 0.005 0.000 2.148 28 K HA -0.074 4.246 4.320 0.001 0.000 0.204 28 K C 1.774 178.375 176.600 0.002 0.000 1.050 28 K CA 1.303 57.592 56.287 0.004 0.000 0.942 28 K CB 0.055 32.557 32.500 0.003 0.000 0.724 28 K HN 0.198 nan 8.250 nan 0.000 0.446 29 M N -0.633 118.967 119.600 0.000 0.000 2.659 29 M HA 0.075 4.555 4.480 0.001 0.000 0.243 29 M C 0.859 177.159 176.300 -0.000 0.000 1.111 29 M CA 0.903 56.202 55.300 -0.001 0.000 1.070 29 M CB 0.688 33.286 32.600 -0.004 0.000 1.525 29 M HN 0.484 nan 8.290 nan 0.000 0.517 30 G N -0.010 108.791 108.800 0.001 0.000 2.159 30 G HA2 -0.194 3.767 3.960 0.001 0.000 0.227 30 G HA3 -0.194 3.767 3.960 0.001 0.000 0.227 30 G C 0.053 174.954 174.900 0.002 0.000 0.986 30 G CA -0.027 45.075 45.100 0.002 0.000 0.651 30 G HN 0.430 nan 8.290 nan 0.000 0.523 31 S N 0.846 116.547 115.700 0.001 0.000 2.585 31 S HA 0.577 5.048 4.470 0.001 0.000 0.277 31 S C 0.353 174.954 174.600 0.003 0.000 1.241 31 S CA -0.706 57.495 58.200 0.000 0.000 1.041 31 S CB 0.945 64.144 63.200 -0.003 0.000 0.987 31 S HN 0.391 nan 8.310 nan 0.000 0.512 32 N N 1.658 120.360 118.700 0.003 0.000 2.503 32 N HA 0.344 5.085 4.740 0.001 0.000 0.267 32 N C -0.583 174.931 175.510 0.007 0.000 1.214 32 N CA -0.098 52.956 53.050 0.006 0.000 0.959 32 N CB 0.443 38.934 38.487 0.007 0.000 1.142 32 N HN 0.447 nan 8.380 nan 0.000 0.455 33 L N 0.485 121.715 121.223 0.012 0.000 2.352 33 L HA 0.390 4.731 4.340 0.001 0.000 0.269 33 L C 1.316 178.196 176.870 0.017 0.000 1.034 33 L CA -0.867 53.982 54.840 0.015 0.000 0.806 33 L CB 1.311 43.386 42.059 0.027 0.000 1.244 33 L HN 0.579 nan 8.230 nan 0.000 0.447 34 T N -1.746 112.817 114.554 0.015 0.000 2.754 34 T HA 0.318 4.669 4.350 0.001 0.000 0.286 34 T C 1.118 175.836 174.700 0.030 0.000 0.997 34 T CA -0.047 62.063 62.100 0.018 0.000 0.982 34 T CB 1.332 70.207 68.868 0.012 0.000 1.027 34 T HN 0.647 nan 8.240 nan 0.000 0.529 35 A N 1.016 123.854 122.820 0.029 0.000 1.902 35 A HA -0.032 4.289 4.320 0.001 0.000 0.217 35 A C 2.635 180.250 177.584 0.053 0.000 1.181 35 A CA 1.995 54.053 52.037 0.036 0.000 0.623 35 A CB -1.492 17.525 19.000 0.029 0.000 0.818 35 A HN 1.123 nan 8.150 nan 0.000 0.443 36 S N 0.081 115.813 115.700 0.053 0.000 2.402 36 S HA -0.170 4.300 4.470 0.001 0.000 0.229 36 S C 1.594 176.266 174.600 0.119 0.000 1.021 36 S CA 1.336 59.583 58.200 0.078 0.000 0.974 36 S CB -0.432 62.804 63.200 0.060 0.000 0.800 36 S HN 0.698 nan 8.310 nan 0.000 0.484 37 E N 1.239 121.491 120.200 0.087 0.000 2.072 37 E HA -0.084 4.267 4.350 0.001 0.000 0.190 37 E C 2.236 178.942 176.600 0.177 0.000 0.982 37 E CA 1.048 57.518 56.400 0.117 0.000 0.803 37 E CB -0.114 29.612 29.700 0.043 0.000 0.755 37 E HN 0.543 nan 8.360 nan 0.000 0.453 38 E N 0.936 121.204 120.200 0.113 0.000 2.085 38 E HA -0.240 4.111 4.350 0.001 0.000 0.194 38 E C 2.047 178.710 176.600 0.106 0.000 0.994 38 E CA 1.164 57.621 56.400 0.095 0.000 0.801 38 E CB -0.068 29.667 29.700 0.059 0.000 0.743 38 E HN 0.221 nan 8.360 nan 0.000 0.453 39 E N 0.614 120.882 120.200 0.112 0.000 2.051 39 E HA -0.186 4.165 4.350 0.001 0.000 0.192 39 E C 1.899 178.578 176.600 0.132 0.000 0.991 39 E CA 0.913 57.370 56.400 0.096 0.000 0.799 39 E CB -0.496 29.260 29.700 0.094 0.000 0.748 39 E HN 0.192 nan 8.360 nan 0.000 0.449 40 F N 0.871 120.865 119.950 0.073 0.000 2.091 40 F HA -0.160 4.368 4.527 0.001 0.000 0.299 40 F C 1.819 177.723 175.800 0.173 0.000 1.103 40 F CA 1.665 59.755 58.000 0.150 0.000 1.228 40 F CB -0.241 38.849 39.000 0.151 0.000 0.984 40 F HN 0.063 nan 8.300 nan 0.000 0.477 41 L N -0.279 121.072 121.223 0.214 0.000 2.265 41 L HA -0.186 4.155 4.340 0.001 0.000 0.215 41 L C 2.518 179.386 176.870 -0.003 0.000 1.117 41 L CA 1.139 56.038 54.840 0.099 0.000 0.782 41 L CB -0.571 41.566 42.059 0.130 0.000 0.914 41 L HN 0.143 nan 8.230 nan 0.000 0.441 42 R N -0.832 119.656 120.500 -0.021 0.000 2.062 42 R HA -0.055 4.286 4.340 0.001 0.000 0.226 42 R C 2.301 178.509 176.300 -0.152 0.000 1.125 42 R CA 1.579 57.643 56.100 -0.059 0.000 0.966 42 R CB -0.622 29.655 30.300 -0.038 0.000 0.861 42 R HN 0.203 nan 8.270 nan 0.000 0.433 43 T N 0.276 114.684 114.554 -0.244 0.000 2.737 43 T HA -0.177 4.174 4.350 0.001 0.000 0.269 43 T C 0.546 174.820 174.700 -0.711 0.000 1.040 43 T CA 1.459 63.264 62.100 -0.492 0.000 1.142 43 T CB -0.179 68.303 68.868 -0.644 0.000 0.861 43 T HN 0.282 nan 8.240 nan 0.000 0.456 44 Y N 0.126 120.244 120.300 -0.304 0.000 2.781 44 Y HA 0.609 5.160 4.550 0.001 0.000 0.326 44 Y C 1.575 177.376 175.900 -0.165 0.000 1.019 44 Y CA -0.795 57.143 58.100 -0.270 0.000 1.372 44 Y CB -0.269 37.928 38.460 -0.439 0.000 1.260 44 Y HN 0.118 nan 8.280 nan 0.000 0.546 45 A N 0.233 123.023 122.820 -0.050 0.000 1.978 45 A HA -0.142 4.178 4.320 0.001 0.000 0.220 45 A C 2.458 180.042 177.584 0.000 0.000 1.170 45 A CA 1.932 53.957 52.037 -0.020 0.000 0.636 45 A CB -0.959 18.020 19.000 -0.035 0.000 0.810 45 A HN 0.665 nan 8.150 nan 0.000 0.448 46 G N -0.388 108.413 108.800 0.002 0.000 2.459 46 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 46 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 46 G C 1.506 176.422 174.900 0.027 0.000 1.183 46 G CA 1.334 46.442 45.100 0.014 0.000 0.776 46 G HN 0.341 nan 8.290 nan 0.000 0.552 47 V N 0.488 120.432 119.914 0.049 0.000 2.407 47 V HA -0.166 3.954 4.120 0.001 0.000 0.248 47 V C 3.019 179.129 176.094 0.027 0.000 1.055 47 V CA 1.400 63.721 62.300 0.036 0.000 1.049 47 V CB -0.373 31.466 31.823 0.027 0.000 0.662 47 V HN 0.245 nan 8.190 nan 0.000 0.455 48 V N 0.801 120.734 119.914 0.031 0.000 2.237 48 V HA -0.262 3.859 4.120 0.001 0.000 0.245 48 V C 2.334 178.439 176.094 0.019 0.000 1.046 48 V CA 2.321 64.638 62.300 0.029 0.000 1.007 48 V CB -0.831 31.010 31.823 0.030 0.000 0.638 48 V HN 0.593 nan 8.190 nan 0.000 0.445 49 N N -0.084 118.624 118.700 0.014 0.000 2.223 49 N HA -0.154 4.587 4.740 0.001 0.000 0.185 49 N C 2.122 177.637 175.510 0.010 0.000 1.016 49 N CA 1.689 54.745 53.050 0.010 0.000 0.863 49 N CB -0.389 38.101 38.487 0.006 0.000 0.983 49 N HN 0.477 nan 8.380 nan 0.000 0.429 50 S N 0.957 116.664 115.700 0.011 0.000 2.382 50 S HA -0.118 4.352 4.470 0.001 0.000 0.228 50 S C 1.806 176.411 174.600 0.009 0.000 1.027 50 S CA 1.189 59.395 58.200 0.010 0.000 0.991 50 S CB 0.041 63.248 63.200 0.012 0.000 0.823 50 S HN 0.346 nan 8.310 nan 0.000 0.469 51 Q N -0.194 119.612 119.800 0.010 0.000 2.212 51 Q HA 0.145 4.486 4.340 0.001 0.000 0.199 51 Q C 2.549 178.554 176.000 0.008 0.000 0.950 51 Q CA 1.118 56.927 55.803 0.009 0.000 0.863 51 Q CB -0.439 28.305 28.738 0.010 0.000 0.944 51 Q HN 0.638 nan 8.270 nan 0.000 0.465 52 L N -0.304 120.925 121.223 0.010 0.000 2.349 52 L HA -0.011 4.330 4.340 0.001 0.000 0.220 52 L C 1.738 178.612 176.870 0.006 0.000 1.130 52 L CA 1.892 56.737 54.840 0.009 0.000 0.791 52 L CB -0.671 41.393 42.059 0.010 0.000 0.918 52 L HN 0.036 nan 8.230 nan 0.000 0.444 53 S N -0.469 115.234 115.700 0.006 0.000 2.484 53 S HA 0.547 5.018 4.470 0.001 0.000 0.242 53 S C 0.563 175.165 174.600 0.004 0.000 1.158 53 S CA 0.513 58.716 58.200 0.004 0.000 1.162 53 S CB -0.197 63.005 63.200 0.004 0.000 0.850 53 S HN 1.042 nan 8.310 nan 0.000 0.477 61 D N 0.074 120.473 120.400 -0.001 0.000 2.046 61 D HA 0.419 5.060 4.640 0.001 0.000 0.249 61 D C 1.031 177.330 176.300 -0.001 0.000 1.228 61 D CA 2.444 56.443 54.000 -0.001 0.000 0.956 61 D CB 0.517 41.317 40.800 -0.000 0.000 1.278 61 D HN 2.380 nan 8.370 nan 0.000 0.528 62 Q N -2.304 117.495 119.800 -0.001 0.000 2.493 62 Q HA -0.104 4.237 4.340 0.001 0.000 0.278 62 Q C 0.557 176.556 176.000 -0.002 0.000 1.198 62 Q CA 1.970 57.772 55.803 -0.002 0.000 0.880 62 Q CB -2.528 26.209 28.738 -0.002 0.000 1.260 62 Q HN 0.731 nan 8.270 nan 0.000 0.470 63 G N -0.758 108.041 108.800 -0.001 0.000 3.380 63 G HA2 0.681 4.641 3.960 0.001 0.000 0.188 63 G HA3 0.681 4.641 3.960 0.001 0.000 0.188 63 G C 1.289 176.188 174.900 -0.001 0.000 1.892 63 G CA 0.405 45.505 45.100 -0.001 0.000 0.912 63 G HN 1.901 nan 8.290 nan 0.000 0.609 64 A N 0.654 123.473 122.820 -0.000 0.000 2.558 64 A HA 0.238 4.558 4.320 0.001 0.000 0.235 64 A C 0.677 178.261 177.584 0.001 0.000 1.677 64 A CA 0.191 52.228 52.037 0.000 0.000 1.531 64 A CB -0.872 18.129 19.000 0.001 0.000 0.841 64 A HN 0.380 nan 8.150 nan 0.000 0.631 65 E N 1.763 121.962 120.200 -0.000 0.000 2.480 65 E HA -0.018 4.333 4.350 0.001 0.000 0.258 65 E C -0.573 176.027 176.600 -0.000 0.000 0.984 65 E CA 0.411 56.811 56.400 -0.000 0.000 0.930 65 E CB 0.479 30.178 29.700 -0.002 0.000 0.936 65 E HN 0.493 nan 8.360 nan 0.000 0.466 66 D N 2.008 122.409 120.400 0.002 0.000 2.302 66 D HA 0.181 4.821 4.640 0.001 0.000 0.248 66 D C -0.269 176.031 176.300 -0.000 0.000 1.094 66 D CA -0.265 53.736 54.000 0.003 0.000 0.897 66 D CB 1.494 42.298 40.800 0.008 0.000 1.200 66 D HN 0.003 nan 8.370 nan 0.000 0.429 67 V N 2.129 122.041 119.914 -0.004 0.000 2.448 67 V HA 0.185 4.306 4.120 0.001 0.000 0.295 67 V C 0.518 176.603 176.094 -0.015 0.000 1.025 67 V CA -0.981 61.312 62.300 -0.012 0.000 0.859 67 V CB 1.689 33.500 31.823 -0.020 0.000 0.988 67 V HN 0.422 nan 8.190 nan 0.000 0.431 68 V N 3.337 123.242 119.914 -0.015 0.000 2.924 68 V HA 0.484 4.604 4.120 0.001 0.000 0.305 68 V C 0.012 176.062 176.094 -0.073 0.000 1.073 68 V CA -0.395 61.895 62.300 -0.016 0.000 1.098 68 V CB 0.780 32.604 31.823 0.001 0.000 1.000 68 V HN 0.818 nan 8.190 nan 0.000 0.484 69 M N 3.731 123.254 119.600 -0.128 0.000 2.149 69 M HA 0.584 5.065 4.480 0.001 0.000 0.342 69 M C 0.062 176.103 176.300 -0.433 0.000 1.068 69 M CA -0.484 54.600 55.300 -0.360 0.000 0.991 69 M CB 1.743 33.973 32.600 -0.617 0.000 1.596 69 M HN 0.892 nan 8.290 nan 0.000 0.439 70 A N 3.367 125.997 122.820 -0.317 0.000 2.539 70 A HA 0.376 4.697 4.320 0.001 0.000 0.306 70 A C 0.090 177.543 177.584 -0.218 0.000 1.392 70 A CA -0.259 51.672 52.037 -0.177 0.000 1.060 70 A CB -0.675 18.268 19.000 -0.094 0.000 1.134 70 A HN 0.898 nan 8.150 nan 0.000 0.542 71 F N 1.512 121.461 119.950 -0.000 0.000 2.664 71 F HA 0.007 4.534 4.527 -0.000 0.000 0.296 71 F C 1.482 177.282 175.800 -0.000 0.000 1.125 71 F CA 0.422 58.422 58.000 -0.000 0.000 1.444 71 F CB 0.155 39.155 39.000 -0.000 0.000 1.114 71 F HN 0.389 nan 8.300 nan 0.000 0.576 72 S N 1.840 117.633 115.700 0.155 0.000 2.552 72 S HA 0.203 4.673 4.470 0.001 0.000 0.289 72 S C 0.284 174.920 174.600 0.060 0.000 1.304 72 S CA -0.145 58.110 58.200 0.092 0.000 1.063 72 S CB 0.260 63.496 63.200 0.061 0.000 0.848 72 S HN 0.110 nan 8.310 nan 0.000 0.499 73 R N 2.404 122.934 120.500 0.051 0.000 2.625 73 R HA 0.291 4.631 4.340 0.001 0.000 0.286 73 R C -0.629 175.687 176.300 0.026 0.000 1.406 73 R CA -0.307 55.815 56.100 0.035 0.000 1.052 73 R CB 1.181 31.505 30.300 0.040 0.000 1.203 73 R HN 0.557 nan 8.270 nan 0.000 0.502 74 S N 1.541 117.253 115.700 0.020 0.000 2.596 74 S HA 0.113 4.584 4.470 0.001 0.000 0.260 74 S C 0.724 175.331 174.600 0.012 0.000 1.336 74 S CA -0.376 57.833 58.200 0.015 0.000 0.993 74 S CB 0.839 64.046 63.200 0.012 0.000 0.923 74 S HN 0.333 nan 8.310 nan 0.000 0.567 75 E N 0.795 121.001 120.200 0.010 0.000 4.495 75 E HA 0.368 4.719 4.350 0.001 0.000 0.377 75 E C 0.257 176.862 176.600 0.007 0.000 1.395 75 E CA -0.318 56.087 56.400 0.008 0.000 2.229 75 E CB 0.092 29.796 29.700 0.007 0.000 1.608 75 E HN 0.708 nan 8.360 nan 0.000 0.797 76 T N -2.812 111.745 114.554 0.006 0.000 2.863 76 T HA 0.663 5.014 4.350 0.001 0.000 0.285 76 T C 0.215 174.917 174.700 0.004 0.000 1.009 76 T CA -0.176 61.927 62.100 0.005 0.000 0.989 76 T CB 1.170 70.040 68.868 0.004 0.000 1.004 76 T HN 0.724 nan 8.240 nan 0.000 0.455 77 E N 0.790 120.992 120.200 0.003 0.000 5.214 77 E HA -0.081 4.269 4.350 0.001 0.000 0.185 77 E C -0.667 175.934 176.600 0.003 0.000 1.449 77 E CA 0.787 57.188 56.400 0.003 0.000 2.396 77 E CB -1.786 27.916 29.700 0.003 0.000 2.017 77 E HN 1.229 nan 8.360 nan 0.000 0.486 78 D N 0.000 120.401 120.400 0.002 0.000 6.856 78 D HA 0.000 4.641 4.640 0.001 0.000 0.175 78 D CA 0.000 54.001 54.000 0.002 0.000 0.868 78 D CB 0.000 40.801 40.800 0.002 0.000 0.688 78 D HN 0.000 nan 8.370 nan 0.000 0.683