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 2uvm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDVAIVKEG WLHKRGEYIK TWRPRYFLLK NDGTFIGYKE RPQDVDQREA DATA SEQUENCE PLNNFSVAQC QLMKTERPRP NTFIIRCLQW TTVIERTFHV ETPEEREEWT DATA SEQUENCE TAIQTVADGL KKQEEE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 S N 1.491 117.198 115.700 0.011 0.000 2.595 2 S HA 0.050 4.504 4.470 -0.027 0.000 0.235 2 S C 1.400 176.009 174.600 0.016 0.000 0.974 2 S CA 1.403 59.610 58.200 0.012 0.000 0.942 2 S CB -1.180 62.024 63.200 0.007 0.000 0.766 2 S HN 0.750 nan 8.310 nan 0.000 0.536 3 D N 0.246 120.658 120.400 0.019 0.000 2.183 3 D HA 0.047 4.670 4.640 -0.027 0.000 0.203 3 D C 1.384 177.703 176.300 0.033 0.000 0.969 3 D CA 0.996 55.011 54.000 0.025 0.000 0.842 3 D CB -0.245 40.570 40.800 0.025 0.000 0.957 3 D HN 0.370 nan 8.370 nan 0.000 0.484 4 V N 0.383 120.316 119.914 0.031 0.000 3.249 4 V HA 0.539 4.643 4.120 -0.027 0.000 0.338 4 V C 1.145 177.261 176.094 0.038 0.000 1.363 4 V CA 0.068 62.391 62.300 0.039 0.000 1.205 4 V CB -0.383 31.460 31.823 0.033 0.000 1.164 4 V HN 0.691 nan 8.190 nan 0.000 0.458 5 A N 0.605 123.445 122.820 0.032 0.000 2.351 5 A HA 0.579 4.882 4.320 -0.027 0.000 0.257 5 A C 0.054 177.661 177.584 0.038 0.000 1.087 5 A CA -0.320 51.733 52.037 0.027 0.000 0.798 5 A CB 0.279 19.289 19.000 0.016 0.000 1.033 5 A HN 0.206 nan 8.150 nan 0.000 0.488 6 I N 2.877 123.468 120.570 0.035 0.000 2.396 6 I HA 0.064 4.217 4.170 -0.027 0.000 0.289 6 I C 1.019 177.147 176.117 0.018 0.000 1.056 6 I CA 0.338 61.665 61.300 0.045 0.000 1.365 6 I CB 0.762 38.788 38.000 0.043 0.000 1.407 6 I HN 0.408 nan 8.210 nan 0.000 0.509 7 V N 5.906 125.831 119.914 0.019 0.000 2.825 7 V HA 0.096 4.199 4.120 -0.027 0.000 0.246 7 V C 0.743 176.783 176.094 -0.090 0.000 1.068 7 V CA 0.872 63.157 62.300 -0.026 0.000 1.088 7 V CB -0.082 31.732 31.823 -0.014 0.000 0.733 7 V HN 0.803 nan 8.190 nan 0.000 0.468 8 K N 0.569 120.910 120.400 -0.097 0.000 2.572 8 K HA 0.420 4.724 4.320 -0.027 0.000 0.263 8 K C -1.751 174.736 176.600 -0.189 0.000 0.932 8 K CA -0.546 55.574 56.287 -0.278 0.000 0.838 8 K CB 1.934 34.078 32.500 -0.593 0.000 1.366 8 K HN 0.403 nan 8.250 nan 0.000 0.425 9 E N 1.761 121.829 120.200 -0.219 0.000 2.390 9 E HA 0.796 5.129 4.350 -0.027 0.000 0.277 9 E C -0.584 175.938 176.600 -0.129 0.000 0.939 9 E CA -1.292 55.085 56.400 -0.038 0.000 0.769 9 E CB 2.249 31.994 29.700 0.074 0.000 1.251 9 E HN 0.770 nan 8.360 nan 0.000 0.450 10 G N 0.394 108.983 108.800 -0.351 0.000 2.324 10 G HA2 0.246 4.189 3.960 -0.027 0.000 0.293 10 G HA3 0.246 4.189 3.960 -0.027 0.000 0.293 10 G C -2.089 172.582 174.900 -0.382 0.000 1.297 10 G CA -1.132 43.799 45.100 -0.281 0.000 0.853 10 G HN 0.393 nan 8.290 nan 0.000 0.535 11 W N 0.032 121.317 121.300 -0.026 0.000 2.381 11 W HA 0.706 5.347 4.660 -0.031 0.000 0.329 11 W C 0.209 176.698 176.519 -0.050 0.000 1.157 11 W CA -0.145 57.196 57.345 -0.006 0.000 1.240 11 W CB 1.651 31.141 29.460 0.050 0.000 1.199 11 W HN 0.657 nan 8.180 nan 0.000 0.579 12 L N -0.556 120.742 121.223 0.125 0.000 2.892 12 L HA 0.524 4.848 4.340 -0.027 0.000 0.269 12 L C -1.329 175.405 176.870 -0.227 0.000 1.058 12 L CA -1.505 53.265 54.840 -0.117 0.000 0.923 12 L CB 1.162 43.102 42.059 -0.197 0.000 1.518 12 L HN 0.333 nan 8.230 nan 0.000 0.402 13 H N 0.622 119.671 119.070 -0.035 0.000 2.459 13 H HA 0.521 5.061 4.556 -0.026 0.000 0.332 13 H C -1.120 174.447 175.328 0.399 0.000 1.094 13 H CA -0.587 55.547 56.048 0.143 0.000 1.224 13 H CB 2.391 32.099 29.762 -0.090 0.000 1.449 13 H HN 0.688 nan 8.280 nan 0.000 0.484 14 K N 2.845 123.578 120.400 0.555 0.000 2.213 14 K HA 0.280 4.583 4.320 -0.027 0.000 0.270 14 K C -0.104 176.604 176.600 0.180 0.000 1.002 14 K CA -0.857 55.611 56.287 0.301 0.000 0.868 14 K CB 1.228 33.928 32.500 0.333 0.000 1.093 14 K HN 0.324 nan 8.250 nan 0.000 0.454 15 R N 2.441 122.816 120.500 -0.209 0.000 2.490 15 R HA 0.258 4.582 4.340 -0.027 0.000 0.280 15 R C -0.132 175.893 176.300 -0.458 0.000 1.077 15 R CA 0.156 55.832 56.100 -0.706 0.000 1.065 15 R CB 0.875 30.567 30.300 -1.014 0.000 1.003 15 R HN 0.788 nan 8.270 nan 0.000 0.470 16 G N 1.216 109.741 108.800 -0.458 0.000 2.544 16 G HA2 0.326 4.270 3.960 -0.027 0.000 0.242 16 G HA3 0.326 4.270 3.960 -0.027 0.000 0.242 16 G C 0.512 175.234 174.900 -0.296 0.000 1.247 16 G CA 0.205 45.142 45.100 -0.273 0.000 0.840 16 G HN 0.785 nan 8.290 nan 0.000 0.578 17 E N 0.109 120.180 120.200 -0.216 0.000 2.065 17 E HA 0.069 4.402 4.350 -0.027 0.000 0.191 17 E C 1.725 178.089 176.600 -0.392 0.000 0.960 17 E CA 0.807 57.019 56.400 -0.314 0.000 0.824 17 E CB -0.414 29.131 29.700 -0.258 0.000 0.793 17 E HN 0.642 nan 8.360 nan 0.000 0.459 18 Y N -1.475 118.768 120.300 -0.095 0.000 2.449 18 Y HA 0.467 5.000 4.550 -0.028 0.000 0.254 18 Y C 0.331 176.184 175.900 -0.078 0.000 1.140 18 Y CA -0.566 57.488 58.100 -0.077 0.000 1.272 18 Y CB 0.924 39.352 38.460 -0.053 0.000 1.114 18 Y HN 0.202 nan 8.280 nan 0.000 0.525 19 I N 0.219 120.803 120.570 0.023 0.000 2.569 19 I HA 0.269 4.422 4.170 -0.027 0.000 0.296 19 I C -0.682 175.376 176.117 -0.098 0.000 1.028 19 I CA -1.010 60.281 61.300 -0.016 0.000 1.082 19 I CB 1.433 39.431 38.000 -0.004 0.000 1.264 19 I HN -0.215 nan 8.210 nan 0.000 0.429 20 K N 4.542 124.884 120.400 -0.097 0.000 2.273 20 K HA 0.503 4.807 4.320 -0.027 0.000 0.287 20 K C -0.592 175.917 176.600 -0.152 0.000 1.089 20 K CA -0.046 56.147 56.287 -0.156 0.000 0.909 20 K CB 0.710 33.145 32.500 -0.107 0.000 1.123 20 K HN 0.642 nan 8.250 nan 0.000 0.473 21 T N 1.954 116.351 114.554 -0.263 0.000 2.770 21 T HA 0.397 4.730 4.350 -0.027 0.000 0.323 21 T C -2.087 172.421 174.700 -0.319 0.000 1.683 21 T CA -0.739 61.259 62.100 -0.170 0.000 1.024 21 T CB 0.478 69.316 68.868 -0.050 0.000 1.557 21 T HN 0.532 nan 8.240 nan 0.000 0.494 22 W N 2.622 123.933 121.300 0.018 0.000 2.538 22 W HA 0.661 5.303 4.660 -0.030 0.000 0.322 22 W C 0.185 176.781 176.519 0.127 0.000 1.028 22 W CA -0.892 56.490 57.345 0.061 0.000 1.228 22 W CB 1.433 30.898 29.460 0.008 0.000 1.356 22 W HN 0.382 nan 8.180 nan 0.000 0.452 23 R N 4.242 124.989 120.500 0.411 0.000 2.294 23 R HA 0.367 4.691 4.340 -0.027 0.000 0.319 23 R C -2.265 174.321 176.300 0.477 0.000 0.984 23 R CA -1.737 54.577 56.100 0.356 0.000 0.861 23 R CB 1.049 31.493 30.300 0.240 0.000 1.104 23 R HN 0.098 nan 8.270 nan 0.000 0.451 24 P HA 0.146 nan 4.420 nan 0.000 0.275 24 P C -0.796 176.753 177.300 0.415 0.000 1.227 24 P CA -0.155 63.189 63.100 0.407 0.000 0.781 24 P CB 1.080 32.992 31.700 0.354 0.000 0.906 25 R N 1.872 122.636 120.500 0.440 0.000 2.643 25 R HA 0.327 4.650 4.340 -0.027 0.000 0.269 25 R C -1.413 174.999 176.300 0.187 0.000 1.037 25 R CA -0.780 55.518 56.100 0.330 0.000 0.894 25 R CB 1.594 32.120 30.300 0.376 0.000 1.238 25 R HN 0.523 nan 8.270 nan 0.000 0.459 26 Y N 1.760 121.863 120.300 -0.329 0.000 2.331 26 Y HA 0.501 5.043 4.550 -0.013 0.000 0.338 26 Y C -1.187 174.547 175.900 -0.276 0.000 0.976 26 Y CA -0.634 57.098 58.100 -0.612 0.000 1.137 26 Y CB 0.760 38.531 38.460 -1.149 0.000 1.172 26 Y HN 0.463 nan 8.280 nan 0.000 0.478 27 F N 5.590 125.259 119.950 -0.469 0.000 2.492 27 F HA 0.589 5.105 4.527 -0.018 0.000 0.327 27 F C -1.023 174.770 175.800 -0.011 0.000 1.079 27 F CA -0.838 56.992 58.000 -0.284 0.000 0.967 27 F CB 1.486 40.095 39.000 -0.651 0.000 1.169 27 F HN 0.208 nan 8.300 nan 0.000 0.472 28 L N 4.296 125.692 121.223 0.289 0.000 2.385 28 L HA 0.496 4.819 4.340 -0.027 0.000 0.273 28 L C -1.110 176.047 176.870 0.480 0.000 0.990 28 L CA -0.873 54.175 54.840 0.347 0.000 0.821 28 L CB 1.691 43.900 42.059 0.251 0.000 1.279 28 L HN 0.443 nan 8.230 nan 0.000 0.412 29 L N 3.650 125.165 121.223 0.487 0.000 2.305 29 L HA 0.485 4.809 4.340 -0.027 0.000 0.284 29 L C -0.295 176.720 176.870 0.241 0.000 1.013 29 L CA -0.071 55.052 54.840 0.471 0.000 0.819 29 L CB 1.106 43.418 42.059 0.421 0.000 1.227 29 L HN 0.511 nan 8.230 nan 0.000 0.417 30 K N 3.111 123.637 120.400 0.210 0.000 2.123 30 K HA 0.348 4.652 4.320 -0.027 0.000 0.248 30 K C 0.589 177.248 176.600 0.098 0.000 0.969 30 K CA -0.784 55.581 56.287 0.130 0.000 0.882 30 K CB 1.047 33.620 32.500 0.120 0.000 1.080 30 K HN 0.492 nan 8.250 nan 0.000 0.441 31 N N 1.753 120.492 118.700 0.065 0.000 2.519 31 N HA -0.137 4.587 4.740 -0.027 0.000 0.186 31 N C 0.213 175.754 175.510 0.051 0.000 1.062 31 N CA 1.082 54.160 53.050 0.047 0.000 0.910 31 N CB 0.039 38.544 38.487 0.031 0.000 0.958 31 N HN 0.578 nan 8.380 nan 0.000 0.445 32 D N -1.576 118.862 120.400 0.064 0.000 2.358 32 D HA 0.151 4.774 4.640 -0.027 0.000 0.224 32 D C 1.113 177.462 176.300 0.081 0.000 1.123 32 D CA 0.317 54.355 54.000 0.064 0.000 0.833 32 D CB -0.393 40.444 40.800 0.061 0.000 0.946 32 D HN 0.131 nan 8.370 nan 0.000 0.505 33 G N -0.425 108.430 108.800 0.092 0.000 2.176 33 G HA2 -0.265 3.678 3.960 -0.027 0.000 0.253 33 G HA3 -0.265 3.678 3.960 -0.027 0.000 0.253 33 G C 0.387 175.388 174.900 0.169 0.000 0.979 33 G CA 0.300 45.466 45.100 0.111 0.000 0.641 33 G HN 0.450 nan 8.290 nan 0.000 0.530 34 T N 0.977 115.637 114.554 0.176 0.000 2.851 34 T HA 0.481 4.815 4.350 -0.027 0.000 0.298 34 T C -0.784 174.123 174.700 0.346 0.000 0.977 34 T CA 0.299 62.528 62.100 0.216 0.000 1.126 34 T CB 1.035 69.989 68.868 0.144 0.000 0.916 34 T HN 0.479 nan 8.240 nan 0.000 0.529 35 F N 6.312 126.377 119.950 0.191 0.000 2.513 35 F HA 0.539 5.052 4.527 -0.023 0.000 0.358 35 F C -0.663 175.295 175.800 0.263 0.000 1.118 35 F CA -2.136 56.038 58.000 0.290 0.000 1.037 35 F CB 0.320 39.527 39.000 0.345 0.000 1.276 35 F HN 0.455 nan 8.300 nan 0.000 0.446 36 I N 2.666 123.248 120.570 0.019 0.000 2.530 36 I HA 0.958 5.112 4.170 -0.027 0.000 0.297 36 I C -0.059 175.485 176.117 -0.954 0.000 1.011 36 I CA -0.955 60.113 61.300 -0.387 0.000 1.107 36 I CB 1.925 39.770 38.000 -0.257 0.000 1.285 36 I HN 0.614 nan 8.210 nan 0.000 0.436 37 G N 4.220 112.082 108.800 -1.564 0.000 2.481 37 G HA2 0.725 4.668 3.960 -0.027 0.000 0.315 37 G HA3 0.725 4.668 3.960 -0.027 0.000 0.315 37 G C -1.783 172.417 174.900 -1.167 0.000 1.231 37 G CA -0.606 43.326 45.100 -1.947 0.000 0.968 37 G HN 0.636 nan 8.290 nan 0.000 0.482 38 Y N -0.782 119.204 120.300 -0.523 0.000 2.609 38 Y HA 0.532 5.068 4.550 -0.023 0.000 0.342 38 Y C 1.388 177.204 175.900 -0.138 0.000 1.058 38 Y CA -0.535 57.408 58.100 -0.262 0.000 1.055 38 Y CB 2.016 40.343 38.460 -0.221 0.000 1.292 38 Y HN 0.603 nan 8.280 nan 0.000 0.476 39 K N 0.391 120.863 120.400 0.120 0.000 2.288 39 K HA 0.131 4.435 4.320 -0.027 0.000 0.201 39 K C 0.081 176.837 176.600 0.259 0.000 1.048 39 K CA 1.581 57.971 56.287 0.173 0.000 0.956 39 K CB -0.207 nan 32.500 nan 0.000 0.746 39 K HN 0.801 nan 8.250 nan 0.000 0.461 40 E N -1.651 118.633 120.200 0.139 0.000 2.449 40 E HA 0.312 4.646 4.350 -0.027 0.000 0.278 40 E C -1.346 175.095 176.600 -0.266 0.000 0.992 40 E CA -1.153 55.308 56.400 0.102 0.000 0.807 40 E CB 2.012 31.796 29.700 0.140 0.000 1.350 40 E HN 0.284 nan 8.360 nan 0.000 0.462 41 R N 1.988 122.178 120.500 -0.516 0.000 2.421 41 R HA 0.158 4.481 4.340 -0.027 0.000 0.305 41 R C -2.272 173.669 176.300 -0.598 0.000 1.039 41 R CA -1.179 54.329 56.100 -0.987 0.000 1.003 41 R CB 0.102 29.666 30.300 -1.226 0.000 0.959 41 R HN 0.120 nan 8.270 nan 0.000 0.427 42 P HA 0.031 nan 4.420 nan 0.000 0.263 42 P C -0.059 177.033 177.300 -0.346 0.000 1.195 42 P CA 0.399 63.179 63.100 -0.534 0.000 0.762 42 P CB 1.361 32.593 31.700 -0.780 0.000 0.799 43 Q N 2.347 122.011 119.800 -0.226 0.000 2.302 43 Q HA 0.033 4.356 4.340 -0.027 0.000 0.202 43 Q C 0.681 176.607 176.000 -0.124 0.000 0.936 43 Q CA 1.627 57.337 55.803 -0.156 0.000 0.886 43 Q CB -0.703 27.971 28.738 -0.107 0.000 0.986 43 Q HN 0.742 nan 8.270 nan 0.000 0.487 44 D N -4.085 116.243 120.400 -0.120 0.000 2.867 44 D HA 0.352 4.976 4.640 -0.027 0.000 0.308 44 D C 0.664 176.914 176.300 -0.084 0.000 1.202 44 D CA 0.016 53.963 54.000 -0.087 0.000 1.035 44 D CB 0.690 41.454 40.800 -0.060 0.000 1.427 44 D HN -0.133 nan 8.370 nan 0.000 0.570 45 V N 0.166 120.046 119.914 -0.055 0.000 2.358 45 V HA -0.163 3.941 4.120 -0.027 0.000 0.246 45 V C 1.370 177.445 176.094 -0.031 0.000 1.047 45 V CA 2.296 64.572 62.300 -0.040 0.000 1.035 45 V CB -0.768 31.039 31.823 -0.027 0.000 0.658 45 V HN 0.501 nan 8.190 nan 0.000 0.452 46 D N -0.313 120.069 120.400 -0.030 0.000 2.097 46 D HA -0.188 4.435 4.640 -0.027 0.000 0.195 46 D C 2.311 178.603 176.300 -0.013 0.000 0.989 46 D CA 1.227 55.216 54.000 -0.018 0.000 0.827 46 D CB -0.272 40.517 40.800 -0.018 0.000 0.966 46 D HN 0.479 nan 8.370 nan 0.000 0.456 47 Q N -0.299 119.477 119.800 -0.040 0.000 2.291 47 Q HA -0.013 4.310 4.340 -0.027 0.000 0.205 47 Q C 1.925 177.902 176.000 -0.038 0.000 0.970 47 Q CA 0.621 56.396 55.803 -0.048 0.000 0.876 47 Q CB 0.230 28.900 28.738 -0.114 0.000 0.935 47 Q HN 0.166 nan 8.270 nan 0.000 0.455 48 R N 0.436 120.901 120.500 -0.058 0.000 2.127 48 R HA -0.033 4.290 4.340 -0.027 0.000 0.217 48 R C 1.263 177.654 176.300 0.150 0.000 1.074 48 R CA 0.769 56.864 56.100 -0.008 0.000 0.991 48 R CB 0.074 30.342 30.300 -0.054 0.000 0.895 48 R HN 0.345 nan 8.270 nan 0.000 0.450 49 E N 0.356 120.600 120.200 0.073 0.000 2.511 49 E HA 0.046 4.380 4.350 -0.027 0.000 0.196 49 E C 0.084 176.707 176.600 0.039 0.000 1.066 49 E CA 0.220 56.649 56.400 0.047 0.000 0.871 49 E CB 0.418 30.127 29.700 0.015 0.000 0.863 49 E HN 0.161 nan 8.360 nan 0.000 0.520 50 A N 2.279 125.150 122.820 0.085 0.000 3.201 50 A HA 0.246 4.550 4.320 -0.027 0.000 0.312 50 A C -2.401 175.159 177.584 -0.041 0.000 1.011 50 A CA -1.196 50.855 52.037 0.024 0.000 0.987 50 A CB -0.079 18.938 19.000 0.028 0.000 1.060 50 A HN -0.013 nan 8.150 nan 0.000 0.505 51 P HA 0.203 nan 4.420 nan 0.000 0.274 51 P C 0.678 177.689 177.300 -0.483 0.000 1.231 51 P CA -0.303 62.342 63.100 -0.757 0.000 0.790 51 P CB 1.280 32.456 31.700 -0.874 0.000 0.951 52 L N 1.084 121.995 121.223 -0.520 0.000 2.162 52 L HA 0.013 4.337 4.340 -0.027 0.000 0.205 52 L C 0.656 177.340 176.870 -0.310 0.000 1.086 52 L CA 1.152 55.811 54.840 -0.301 0.000 0.778 52 L CB -0.403 41.530 42.059 -0.210 0.000 0.928 52 L HN 0.463 nan 8.230 nan 0.000 0.446 53 N N -0.193 118.223 118.700 -0.473 0.000 2.240 53 N HA 0.363 5.087 4.740 -0.027 0.000 0.302 53 N C -0.893 174.201 175.510 -0.692 0.000 1.106 53 N CA -0.572 52.174 53.050 -0.507 0.000 0.778 53 N CB 1.333 39.634 38.487 -0.310 0.000 1.431 53 N HN -0.137 nan 8.380 nan 0.000 0.479 54 N N 1.571 119.764 118.700 -0.845 0.000 2.616 54 N HA 0.340 5.064 4.740 -0.027 0.000 0.281 54 N C -2.087 173.067 175.510 -0.593 0.000 1.145 54 N CA -0.353 52.344 53.050 -0.587 0.000 0.919 54 N CB 0.459 38.760 38.487 -0.310 0.000 1.509 54 N HN 0.335 nan 8.380 nan 0.000 0.537 55 F N 0.183 120.258 119.950 0.207 0.000 2.618 55 F HA 0.624 5.137 4.527 -0.023 0.000 0.332 55 F C 0.879 176.823 175.800 0.239 0.000 1.061 55 F CA -1.014 57.133 58.000 0.245 0.000 0.974 55 F CB 1.739 40.948 39.000 0.349 0.000 1.310 55 F HN 0.269 nan 8.300 nan 0.000 0.491 56 S N 0.269 116.210 115.700 0.402 0.000 2.478 56 S HA 0.527 4.981 4.470 -0.027 0.000 0.312 56 S C -0.046 174.696 174.600 0.237 0.000 1.094 56 S CA -0.571 57.791 58.200 0.271 0.000 1.081 56 S CB 1.239 64.564 63.200 0.208 0.000 1.007 56 S HN 0.725 nan 8.310 nan 0.000 0.475 57 V N 2.907 122.927 119.914 0.177 0.000 3.421 57 V HA 0.614 4.718 4.120 -0.027 0.000 0.316 57 V C 0.822 176.956 176.094 0.066 0.000 1.347 57 V CA 0.015 62.372 62.300 0.096 0.000 1.183 57 V CB -0.962 30.867 31.823 0.011 0.000 1.092 57 V HN 0.905 nan 8.190 nan 0.000 0.433 58 A N 0.563 123.432 122.820 0.082 0.000 2.488 58 A HA 0.408 4.711 4.320 -0.027 0.000 0.249 58 A C 0.922 178.535 177.584 0.048 0.000 1.083 58 A CA 0.370 52.442 52.037 0.059 0.000 0.768 58 A CB -0.216 18.824 19.000 0.067 0.000 1.017 58 A HN 0.794 nan 8.150 nan 0.000 0.496 59 Q N -0.685 119.133 119.800 0.031 0.000 2.453 59 Q HA -0.236 4.088 4.340 -0.027 0.000 0.294 59 Q C 0.281 176.295 176.000 0.023 0.000 1.295 59 Q CA 0.643 56.459 55.803 0.023 0.000 0.853 59 Q CB -2.598 26.153 28.738 0.021 0.000 1.193 59 Q HN 1.126 nan 8.270 nan 0.000 0.461 60 C N -2.003 117.310 119.300 0.022 0.000 2.345 60 C HA 0.724 5.167 4.460 -0.027 0.000 0.369 60 C C 0.425 175.424 174.990 0.014 0.000 1.273 60 C CA -0.799 58.232 59.018 0.021 0.000 2.310 60 C CB 1.559 29.312 27.740 0.022 0.000 2.219 60 C HN 0.449 nan 8.230 nan 0.000 0.587 61 Q N 0.051 119.860 119.800 0.016 0.000 2.274 61 Q HA 0.772 5.096 4.340 -0.027 0.000 0.260 61 Q C -1.300 174.718 176.000 0.030 0.000 0.974 61 Q CA -0.193 55.620 55.803 0.016 0.000 0.876 61 Q CB 1.622 30.367 28.738 0.012 0.000 1.297 61 Q HN 0.693 nan 8.270 nan 0.000 0.446 62 L N 3.181 124.424 121.223 0.034 0.000 2.372 62 L HA 0.558 4.882 4.340 -0.027 0.000 0.274 62 L C -1.160 175.751 176.870 0.068 0.000 0.988 62 L CA 0.035 54.912 54.840 0.061 0.000 0.833 62 L CB 1.514 43.592 42.059 0.031 0.000 1.236 62 L HN 0.736 nan 8.230 nan 0.000 0.410 63 M N 3.181 122.842 119.600 0.101 0.000 2.528 63 M HA 0.541 5.005 4.480 -0.027 0.000 0.321 63 M C -0.522 175.862 176.300 0.140 0.000 1.153 63 M CA -0.553 54.801 55.300 0.090 0.000 0.951 63 M CB 2.363 34.998 32.600 0.059 0.000 1.705 63 M HN 0.285 nan 8.290 nan 0.000 0.451 64 K N 1.468 121.935 120.400 0.111 0.000 2.345 64 K HA 0.691 4.994 4.320 -0.027 0.000 0.255 64 K C -0.899 175.761 176.600 0.099 0.000 0.934 64 K CA -0.633 55.736 56.287 0.136 0.000 0.801 64 K CB 2.195 34.757 32.500 0.104 0.000 1.137 64 K HN 0.826 nan 8.250 nan 0.000 0.424 65 T N -1.466 113.153 114.554 0.110 0.000 2.865 65 T HA 0.389 4.722 4.350 -0.027 0.000 0.294 65 T C 0.111 174.855 174.700 0.074 0.000 1.119 65 T CA -0.808 61.337 62.100 0.076 0.000 1.007 65 T CB 1.799 70.704 68.868 0.062 0.000 1.225 65 T HN 0.390 nan 8.240 nan 0.000 0.515 66 E N -0.494 119.736 120.200 0.049 0.000 2.601 66 E HA 0.259 4.593 4.350 -0.027 0.000 0.219 66 E C -0.133 176.480 176.600 0.022 0.000 0.964 66 E CA -0.218 56.202 56.400 0.033 0.000 1.050 66 E CB 0.839 30.554 29.700 0.025 0.000 1.068 66 E HN 0.333 nan 8.360 nan 0.000 0.496 67 R N 1.485 122.005 120.500 0.033 0.000 2.599 67 R HA 0.323 4.646 4.340 -0.027 0.000 0.295 67 R C -1.722 174.614 176.300 0.059 0.000 0.963 67 R CA -1.691 54.428 56.100 0.032 0.000 0.883 67 R CB 1.261 31.573 30.300 0.019 0.000 1.171 67 R HN -0.155 nan 8.270 nan 0.000 0.450 68 P HA 0.071 nan 4.420 nan 0.000 0.231 68 P C -0.349 176.973 177.300 0.037 0.000 1.168 68 P CA 0.483 63.623 63.100 0.066 0.000 0.779 68 P CB 0.723 32.476 31.700 0.089 0.000 0.844 69 R N 0.621 121.138 120.500 0.028 0.000 2.514 69 R HA 0.502 4.826 4.340 -0.027 0.000 0.301 69 R C -2.591 173.628 176.300 -0.134 0.000 0.962 69 R CA -2.748 53.247 56.100 -0.175 0.000 0.882 69 R CB 0.726 30.674 30.300 -0.587 0.000 1.143 69 R HN 0.004 nan 8.270 nan 0.000 0.452 70 P HA 0.124 nan 4.420 nan 0.000 0.272 70 P C -0.525 176.775 177.300 0.000 0.000 1.230 70 P CA -0.126 62.952 63.100 -0.037 0.000 0.788 70 P CB 0.471 32.154 31.700 -0.027 0.000 0.949 71 N N -2.081 116.663 118.700 0.074 0.000 2.754 71 N HA -0.120 4.603 4.740 -0.027 0.000 0.248 71 N C -0.705 174.944 175.510 0.233 0.000 1.093 71 N CA 1.068 54.210 53.050 0.152 0.000 0.699 71 N CB -2.189 36.398 38.487 0.165 0.000 1.016 71 N HN 0.372 nan 8.380 nan 0.000 0.552 72 T N 0.942 115.613 114.554 0.196 0.000 2.902 72 T HA 0.701 5.035 4.350 -0.027 0.000 0.283 72 T C 0.111 174.995 174.700 0.307 0.000 1.009 72 T CA -0.526 61.710 62.100 0.226 0.000 1.051 72 T CB 1.006 69.974 68.868 0.165 0.000 0.999 72 T HN 0.266 nan 8.240 nan 0.000 0.474 73 F N 0.554 120.598 119.950 0.157 0.000 2.588 73 F HA 0.844 5.354 4.527 -0.029 0.000 0.310 73 F C -1.417 174.461 175.800 0.130 0.000 1.082 73 F CA -1.595 56.477 58.000 0.121 0.000 0.929 73 F CB 0.907 39.970 39.000 0.105 0.000 1.254 73 F HN 0.340 nan 8.300 nan 0.000 0.455 74 I N 3.395 124.076 120.570 0.185 0.000 2.530 74 I HA 0.510 4.664 4.170 -0.027 0.000 0.297 74 I C -0.832 175.365 176.117 0.133 0.000 1.011 74 I CA -0.886 60.440 61.300 0.042 0.000 1.107 74 I CB 2.272 40.267 38.000 -0.008 0.000 1.285 74 I HN 0.578 nan 8.210 nan 0.000 0.436 75 I N 4.705 125.321 120.570 0.077 0.000 2.436 75 I HA 0.506 4.660 4.170 -0.027 0.000 0.289 75 I C 0.248 176.361 176.117 -0.007 0.000 1.010 75 I CA -0.477 60.871 61.300 0.081 0.000 1.098 75 I CB 1.653 39.733 38.000 0.132 0.000 1.266 75 I HN 0.691 nan 8.210 nan 0.000 0.434 76 R N 4.797 125.298 120.500 0.001 0.000 2.295 76 R HA 0.772 5.095 4.340 -0.027 0.000 0.324 76 R C -0.709 175.592 176.300 0.003 0.000 0.968 76 R CA -0.560 55.531 56.100 -0.016 0.000 0.837 76 R CB 0.740 31.034 30.300 -0.010 0.000 1.133 76 R HN 0.938 nan 8.270 nan 0.000 0.450 77 C N -0.220 119.083 119.300 0.005 0.000 3.323 77 C HA 0.834 5.278 4.460 -0.027 0.000 0.324 77 C C -0.722 174.305 174.990 0.062 0.000 1.428 77 C CA -1.272 57.772 59.018 0.042 0.000 1.368 77 C CB 0.957 28.741 27.740 0.074 0.000 1.731 77 C HN 0.876 nan 8.230 nan 0.000 0.455 78 L N 1.636 122.912 121.223 0.087 0.000 2.255 78 L HA 0.536 4.859 4.340 -0.027 0.000 0.289 78 L C 0.016 176.985 176.870 0.165 0.000 1.046 78 L CA 0.400 55.298 54.840 0.096 0.000 0.816 78 L CB 0.849 42.946 42.059 0.063 0.000 1.197 78 L HN 0.850 nan 8.230 nan 0.000 0.427 79 Q N 5.534 125.447 119.800 0.189 0.000 2.509 79 Q HA 0.215 4.539 4.340 -0.027 0.000 0.230 79 Q C 0.075 176.283 176.000 0.348 0.000 1.089 79 Q CA 0.261 56.225 55.803 0.270 0.000 0.901 79 Q CB 0.044 28.945 28.738 0.271 0.000 1.208 79 Q HN 0.770 nan 8.270 nan 0.000 0.529 80 W N 1.305 122.650 121.300 0.076 0.000 1.846 80 W HA -0.401 4.244 4.660 -0.025 0.000 0.278 80 W C 0.222 176.769 176.519 0.046 0.000 1.881 80 W CA 1.988 59.366 57.345 0.055 0.000 2.163 80 W CB -1.372 28.117 29.460 0.049 0.000 0.958 80 W HN 0.563 nan 8.180 nan 0.000 0.442 81 T N -0.953 113.464 114.554 -0.228 0.000 3.091 81 T HA 0.360 4.693 4.350 -0.027 0.000 0.277 81 T C -0.111 174.535 174.700 -0.089 0.000 0.996 81 T CA 0.708 62.619 62.100 -0.315 0.000 0.897 81 T CB 0.553 69.131 68.868 -0.482 0.000 1.109 81 T HN 0.137 nan 8.240 nan 0.000 0.534 82 T N 2.346 116.913 114.554 0.022 0.000 2.797 82 T HA 0.607 4.941 4.350 -0.027 0.000 0.279 82 T C -0.201 174.528 174.700 0.049 0.000 0.991 82 T CA -0.502 61.624 62.100 0.043 0.000 0.979 82 T CB 1.944 70.862 68.868 0.084 0.000 0.943 82 T HN 0.104 nan 8.240 nan 0.000 0.444 83 V N 5.528 125.457 119.914 0.025 0.000 2.530 83 V HA 0.490 4.593 4.120 -0.027 0.000 0.282 83 V C 0.394 176.499 176.094 0.018 0.000 1.048 83 V CA -0.450 61.863 62.300 0.020 0.000 0.997 83 V CB 0.109 31.934 31.823 0.004 0.000 0.987 83 V HN 0.797 nan 8.190 nan 0.000 0.477 84 I N 1.046 121.623 120.570 0.012 0.000 3.042 84 I HA 0.761 4.914 4.170 -0.027 0.000 0.310 84 I C -0.742 175.337 176.117 -0.063 0.000 1.117 84 I CA -0.878 60.412 61.300 -0.016 0.000 1.003 84 I CB 2.767 40.771 38.000 0.007 0.000 1.228 84 I HN 0.435 nan 8.210 nan 0.000 0.443 85 E N 3.248 123.386 120.200 -0.104 0.000 2.187 85 E HA 0.545 4.879 4.350 -0.027 0.000 0.268 85 E C -1.249 175.213 176.600 -0.231 0.000 0.896 85 E CA -1.022 55.293 56.400 -0.141 0.000 0.766 85 E CB 2.449 32.074 29.700 -0.124 0.000 1.142 85 E HN 0.387 nan 8.360 nan 0.000 0.408 86 R N 1.126 121.444 120.500 -0.303 0.000 2.686 86 R HA 0.499 4.822 4.340 -0.027 0.000 0.286 86 R C -0.755 175.156 176.300 -0.648 0.000 0.969 86 R CA -0.671 55.121 56.100 -0.513 0.000 0.898 86 R CB 2.116 32.030 30.300 -0.643 0.000 1.183 86 R HN 0.397 nan 8.270 nan 0.000 0.456 87 T N 3.401 117.455 114.554 -0.834 0.000 2.807 87 T HA 0.678 5.012 4.350 -0.027 0.000 0.279 87 T C -0.751 173.394 174.700 -0.925 0.000 0.993 87 T CA -0.266 61.419 62.100 -0.692 0.000 0.970 87 T CB 0.556 69.204 68.868 -0.367 0.000 0.950 87 T HN 0.241 nan 8.240 nan 0.000 0.441 88 F N 2.179 121.876 119.950 -0.423 0.000 2.588 88 F HA 0.558 5.068 4.527 -0.028 0.000 0.314 88 F C 0.367 175.993 175.800 -0.291 0.000 1.069 88 F CA -1.104 56.635 58.000 -0.435 0.000 0.931 88 F CB 1.787 40.150 39.000 -1.062 0.000 1.260 88 F HN 0.597 nan 8.300 nan 0.000 0.465 89 H N 0.296 119.363 119.070 -0.005 0.000 2.851 89 H HA 0.814 5.354 4.556 -0.026 0.000 0.372 89 H C -1.802 173.552 175.328 0.043 0.000 1.158 89 H CA -0.948 55.063 56.048 -0.061 0.000 1.159 89 H CB 1.621 31.147 29.762 -0.394 0.000 1.757 89 H HN 0.623 nan 8.280 nan 0.000 0.546 90 V N 0.400 120.382 119.914 0.114 0.000 3.182 90 V HA 0.365 4.469 4.120 -0.027 0.000 0.311 90 V C 0.852 177.046 176.094 0.167 0.000 1.221 90 V CA -0.864 61.483 62.300 0.079 0.000 1.060 90 V CB 1.892 33.856 31.823 0.236 0.000 1.164 90 V HN 0.806 nan 8.190 nan 0.000 0.466 91 E N 0.973 121.256 120.200 0.137 0.000 2.158 91 E HA 0.089 4.423 4.350 -0.027 0.000 0.191 91 E C 0.942 177.615 176.600 0.121 0.000 0.982 91 E CA 1.486 57.967 56.400 0.134 0.000 0.823 91 E CB 0.011 29.772 29.700 0.101 0.000 0.766 91 E HN 1.000 nan 8.360 nan 0.000 0.468 92 T N -2.558 112.069 114.554 0.122 0.000 2.896 92 T HA 0.323 4.656 4.350 -0.027 0.000 0.297 92 T C -2.415 172.345 174.700 0.101 0.000 1.108 92 T CA -1.955 60.203 62.100 0.095 0.000 1.004 92 T CB 2.837 71.749 68.868 0.072 0.000 1.159 92 T HN -0.304 nan 8.240 nan 0.000 0.499 93 P HA 0.006 nan 4.420 nan 0.000 0.223 93 P C 0.816 178.151 177.300 0.057 0.000 1.151 93 P CA 0.924 64.068 63.100 0.073 0.000 0.787 93 P CB 0.260 31.992 31.700 0.054 0.000 0.788 94 E N 0.860 121.089 120.200 0.048 0.000 2.072 94 E HA -0.186 4.147 4.350 -0.027 0.000 0.191 94 E C 2.096 178.715 176.600 0.031 0.000 0.985 94 E CA 1.402 57.819 56.400 0.028 0.000 0.801 94 E CB -0.732 28.981 29.700 0.022 0.000 0.750 94 E HN 0.566 nan 8.360 nan 0.000 0.452 95 E N 0.511 120.753 120.200 0.070 0.000 2.208 95 E HA -0.153 4.181 4.350 -0.027 0.000 0.193 95 E C 2.148 178.845 176.600 0.162 0.000 0.988 95 E CA 0.628 57.088 56.400 0.100 0.000 0.828 95 E CB -0.193 29.608 29.700 0.168 0.000 0.763 95 E HN 0.088 nan 8.360 nan 0.000 0.478 96 R N 1.148 121.737 120.500 0.148 0.000 2.081 96 R HA -0.142 4.182 4.340 -0.027 0.000 0.235 96 R C 2.163 178.449 176.300 -0.022 0.000 1.131 96 R CA 1.376 57.541 56.100 0.107 0.000 0.960 96 R CB 0.022 30.408 30.300 0.144 0.000 0.856 96 R HN 0.057 nan 8.270 nan 0.000 0.436 97 E N 0.851 121.046 120.200 -0.008 0.000 2.110 97 E HA -0.188 4.145 4.350 -0.027 0.000 0.193 97 E C 1.760 178.311 176.600 -0.081 0.000 0.988 97 E CA 1.358 57.731 56.400 -0.045 0.000 0.804 97 E CB 0.030 29.715 29.700 -0.025 0.000 0.745 97 E HN 0.527 nan 8.360 nan 0.000 0.458 98 E N -0.855 119.290 120.200 -0.092 0.000 2.106 98 E HA -0.174 4.159 4.350 -0.027 0.000 0.192 98 E C 1.957 178.406 176.600 -0.252 0.000 0.984 98 E CA 0.871 57.162 56.400 -0.182 0.000 0.806 98 E CB -0.194 29.363 29.700 -0.239 0.000 0.750 98 E HN 0.335 nan 8.360 nan 0.000 0.458 99 W N 0.779 121.932 121.300 -0.245 0.000 2.409 99 W HA -0.135 4.506 4.660 -0.032 0.000 0.299 99 W C 2.857 179.101 176.519 -0.458 0.000 1.203 99 W CA 1.666 58.789 57.345 -0.369 0.000 1.298 99 W CB -0.292 28.841 29.460 -0.545 0.000 1.127 99 W HN 0.122 nan 8.180 nan 0.000 0.528 100 T N -4.063 110.346 114.554 -0.243 0.000 2.951 100 T HA -0.104 4.230 4.350 -0.027 0.000 0.268 100 T C 1.519 176.140 174.700 -0.132 0.000 1.073 100 T CA 1.697 63.657 62.100 -0.233 0.000 1.134 100 T CB -0.752 67.992 68.868 -0.208 0.000 0.884 100 T HN -0.078 nan 8.240 nan 0.000 0.479 101 T N 1.853 116.337 114.554 -0.117 0.000 2.812 101 T HA 0.243 4.577 4.350 -0.027 0.000 0.264 101 T C 2.473 177.115 174.700 -0.097 0.000 1.042 101 T CA 1.003 63.047 62.100 -0.093 0.000 1.140 101 T CB -0.667 68.150 68.868 -0.086 0.000 0.870 101 T HN 0.578 nan 8.240 nan 0.000 0.445 102 A N 1.213 123.958 122.820 -0.126 0.000 1.898 102 A HA 0.005 4.309 4.320 -0.027 0.000 0.216 102 A C 2.247 179.779 177.584 -0.086 0.000 1.181 102 A CA 1.137 53.100 52.037 -0.122 0.000 0.620 102 A CB -0.752 18.129 19.000 -0.198 0.000 0.819 102 A HN 0.499 nan 8.150 nan 0.000 0.442 103 I N -0.900 119.614 120.570 -0.093 0.000 2.142 103 I HA -0.291 3.862 4.170 -0.027 0.000 0.240 103 I C 2.782 178.856 176.117 -0.072 0.000 1.078 103 I CA 1.838 63.075 61.300 -0.106 0.000 1.343 103 I CB -0.327 37.566 38.000 -0.178 0.000 1.046 103 I HN 0.375 nan 8.210 nan 0.000 0.405 104 Q N 0.777 120.537 119.800 -0.067 0.000 2.061 104 Q HA -0.194 4.130 4.340 -0.027 0.000 0.204 104 Q C 2.147 178.127 176.000 -0.033 0.000 0.984 104 Q CA 2.510 58.287 55.803 -0.043 0.000 0.846 104 Q CB -0.560 28.153 28.738 -0.041 0.000 0.902 104 Q HN 0.381 nan 8.270 nan 0.000 0.421 105 T N -0.393 114.137 114.554 -0.040 0.000 2.720 105 T HA -0.135 4.199 4.350 -0.027 0.000 0.268 105 T C 1.721 176.408 174.700 -0.021 0.000 1.037 105 T CA 1.444 63.525 62.100 -0.032 0.000 1.144 105 T CB -0.355 68.488 68.868 -0.041 0.000 0.864 105 T HN 0.111 nan 8.240 nan 0.000 0.444 106 V N 1.335 121.237 119.914 -0.021 0.000 2.358 106 V HA -0.127 3.977 4.120 -0.027 0.000 0.246 106 V C 2.813 178.910 176.094 0.004 0.000 1.047 106 V CA 1.619 63.916 62.300 -0.004 0.000 1.035 106 V CB -1.090 30.736 31.823 0.005 0.000 0.658 106 V HN 0.522 nan 8.190 nan 0.000 0.452 107 A N -0.035 122.784 122.820 -0.002 0.000 1.902 107 A HA -0.257 4.047 4.320 -0.027 0.000 0.217 107 A C 1.970 179.557 177.584 0.005 0.000 1.181 107 A CA 2.075 54.115 52.037 0.006 0.000 0.623 107 A CB -0.647 18.353 19.000 0.000 0.000 0.818 107 A HN 0.544 nan 8.150 nan 0.000 0.443 108 D N -0.317 120.082 120.400 -0.002 0.000 2.144 108 D HA -0.079 4.545 4.640 -0.027 0.000 0.199 108 D C 2.038 178.339 176.300 0.002 0.000 0.984 108 D CA 1.427 55.426 54.000 -0.002 0.000 0.834 108 D CB -0.714 40.082 40.800 -0.007 0.000 0.955 108 D HN 0.452 nan 8.370 nan 0.000 0.465 109 G N 0.774 109.575 108.800 0.002 0.000 2.408 109 G HA2 -0.166 3.777 3.960 -0.027 0.000 0.217 109 G HA3 -0.166 3.777 3.960 -0.027 0.000 0.217 109 G C 1.567 176.474 174.900 0.011 0.000 1.150 109 G CA 0.111 45.214 45.100 0.005 0.000 0.776 109 G HN 0.165 nan 8.290 nan 0.000 0.542 110 L N 1.093 122.326 121.223 0.016 0.000 2.056 110 L HA -0.006 4.318 4.340 -0.027 0.000 0.207 110 L C 3.389 180.271 176.870 0.019 0.000 1.078 110 L CA 2.236 57.089 54.840 0.023 0.000 0.749 110 L CB -1.422 40.655 42.059 0.031 0.000 0.901 110 L HN 0.440 nan 8.230 nan 0.000 0.433 111 K N 0.654 121.064 120.400 0.015 0.000 1.991 111 K HA -0.225 4.079 4.320 -0.027 0.000 0.212 111 K C 2.370 178.976 176.600 0.010 0.000 1.049 111 K CA 2.236 58.530 56.287 0.012 0.000 0.932 111 K CB -1.383 31.122 32.500 0.009 0.000 0.717 111 K HN 0.401 nan 8.250 nan 0.000 0.441 112 K N 0.945 121.350 120.400 0.008 0.000 2.280 112 K HA -0.137 4.167 4.320 -0.027 0.000 0.202 112 K C 2.058 178.662 176.600 0.008 0.000 1.047 112 K CA 1.836 58.127 56.287 0.006 0.000 0.942 112 K CB -0.641 31.861 32.500 0.004 0.000 0.739 112 K HN 0.765 nan 8.250 nan 0.000 0.457 113 Q N -0.460 119.347 119.800 0.011 0.000 2.297 113 Q HA -0.076 4.248 4.340 -0.027 0.000 0.204 113 Q C 2.151 178.159 176.000 0.013 0.000 0.962 113 Q CA 1.197 57.008 55.803 0.013 0.000 0.879 113 Q CB -0.077 28.670 28.738 0.016 0.000 0.947 113 Q HN 0.704 nan 8.270 nan 0.000 0.462 114 E N 0.726 120.934 120.200 0.013 0.000 2.510 114 E HA -0.114 4.220 4.350 -0.027 0.000 0.202 114 E C 1.121 177.728 176.600 0.011 0.000 1.072 114 E CA 1.305 57.713 56.400 0.013 0.000 0.883 114 E CB -1.403 28.305 29.700 0.012 0.000 0.818 114 E HN 0.739 nan 8.360 nan 0.000 0.548 115 E N -1.112 119.094 120.200 0.009 0.000 2.908 115 E HA -0.013 4.320 4.350 -0.027 0.000 0.277 115 E C 1.082 177.686 176.600 0.007 0.000 0.971 115 E CA 3.882 60.286 56.400 0.007 0.000 1.114 115 E CB -1.284 28.421 29.700 0.007 0.000 1.189 115 E HN 2.052 nan 8.360 nan 0.000 0.469 116 E N 0.000 120.204 120.200 0.007 0.000 2.725 116 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 116 E CA 0.000 nan 56.400 nan 0.000 0.976 116 E CB 0.000 nan 29.700 nan 0.000 0.812 116 E HN 0.000 nan 8.360 nan 0.000 0.440