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 3b9k_1_F DATA FIRST_RESID 1 DATA SEQUENCE LIQTPSSLLV QTNHTAKMSc EVKSISKLTS IYWLRERQDP KDKYFEFLAS DATA SEQUENCE WSSSKGVLYG ESVDKKRNII LESSDSRRPF LSIMNVKPED SDFYFcATVG DATA SEQUENCE SPKMVFGTGT KLTVVDV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.905 176.870 0.058 0.000 1.165 1 L CA 0.000 54.862 54.840 0.036 0.000 0.813 1 L CB 0.000 42.075 42.059 0.028 0.000 0.961 2 I N 3.126 123.724 120.570 0.047 0.000 2.312 2 I HA 0.321 4.491 4.170 0.000 0.000 0.290 2 I C -0.030 176.117 176.117 0.051 0.000 1.008 2 I CA -0.174 61.158 61.300 0.054 0.000 1.226 2 I CB 1.842 39.867 38.000 0.042 0.000 1.371 2 I HN 0.589 nan 8.210 nan 0.000 0.468 3 Q N 5.252 125.096 119.800 0.073 0.000 2.266 3 Q HA 0.570 4.910 4.340 0.000 0.000 0.261 3 Q C -1.304 174.729 176.000 0.054 0.000 0.985 3 Q CA -0.400 55.451 55.803 0.080 0.000 0.873 3 Q CB 1.978 30.796 28.738 0.135 0.000 1.306 3 Q HN 0.604 nan 8.270 nan 0.000 0.447 4 T N 4.598 119.166 114.554 0.023 0.000 2.952 4 T HA 0.506 4.856 4.350 0.000 0.000 0.305 4 T C -2.752 171.940 174.700 -0.013 0.000 1.064 4 T CA -1.158 60.944 62.100 0.003 0.000 1.008 4 T CB 1.754 70.612 68.868 -0.016 0.000 1.078 4 T HN 0.542 nan 8.240 nan 0.000 0.459 5 P HA 0.247 nan 4.420 nan 0.000 0.281 5 P C 0.998 178.309 177.300 0.017 0.000 1.249 5 P CA -0.499 62.608 63.100 0.010 0.000 0.810 5 P CB 1.060 32.763 31.700 0.005 0.000 1.008 6 S N 1.675 117.392 115.700 0.030 0.000 2.359 6 S HA -0.103 4.368 4.470 0.000 0.000 0.223 6 S C 0.858 175.471 174.600 0.022 0.000 1.039 6 S CA 1.305 59.534 58.200 0.047 0.000 1.042 6 S CB -1.224 62.011 63.200 0.059 0.000 0.915 6 S HN 0.685 nan 8.310 nan 0.000 0.439 7 S N 0.567 116.265 115.700 -0.003 0.000 2.513 7 S HA 0.767 5.237 4.470 0.000 0.000 0.299 7 S C -1.015 173.559 174.600 -0.044 0.000 1.087 7 S CA -0.949 57.224 58.200 -0.044 0.000 1.012 7 S CB 1.835 65.006 63.200 -0.049 0.000 1.044 7 S HN 0.555 nan 8.310 nan 0.000 0.485 8 L N 2.788 123.973 121.223 -0.063 0.000 2.439 8 L HA 0.653 4.993 4.340 0.000 0.000 0.270 8 L C -1.875 174.956 176.870 -0.065 0.000 0.972 8 L CA -1.033 53.773 54.840 -0.056 0.000 0.836 8 L CB 1.788 43.812 42.059 -0.060 0.000 1.255 8 L HN 0.811 nan 8.230 nan 0.000 0.404 9 L N 6.098 127.287 121.223 -0.056 0.000 2.296 9 L HA 0.773 5.114 4.340 0.000 0.000 0.286 9 L C -1.310 175.524 176.870 -0.060 0.000 1.023 9 L CA -0.127 54.678 54.840 -0.058 0.000 0.812 9 L CB 1.761 43.789 42.059 -0.052 0.000 1.223 9 L HN 0.390 nan 8.230 nan 0.000 0.421 10 V N 4.367 124.245 119.914 -0.061 0.000 3.007 10 V HA 0.447 4.567 4.120 0.000 0.000 0.311 10 V C -0.587 175.467 176.094 -0.066 0.000 1.120 10 V CA -0.700 61.561 62.300 -0.064 0.000 0.980 10 V CB 2.115 33.909 31.823 -0.048 0.000 1.033 10 V HN 0.818 nan 8.190 nan 0.000 0.429 11 Q N 1.295 121.032 119.800 -0.105 0.000 2.235 11 Q HA 0.433 4.773 4.340 0.000 0.000 0.250 11 Q C 0.021 176.041 176.000 0.034 0.000 0.909 11 Q CA -0.481 55.261 55.803 -0.102 0.000 0.910 11 Q CB 1.608 30.167 28.738 -0.297 0.000 1.223 11 Q HN 0.965 nan 8.270 nan 0.000 0.432 12 T N 1.241 115.828 114.554 0.055 0.000 2.940 12 T HA 0.075 4.425 4.350 0.000 0.000 0.309 12 T C 0.591 175.383 174.700 0.154 0.000 1.056 12 T CA 0.174 62.321 62.100 0.078 0.000 1.137 12 T CB 0.546 69.437 68.868 0.038 0.000 0.976 12 T HN 0.970 nan 8.240 nan 0.000 0.547 13 N N 0.279 119.024 118.700 0.075 0.000 2.984 13 N HA -0.190 4.550 4.740 0.000 0.000 0.227 13 N C -0.824 174.616 175.510 -0.116 0.000 0.903 13 N CA 1.506 54.548 53.050 -0.015 0.000 0.995 13 N CB -1.888 36.571 38.487 -0.048 0.000 1.065 13 N HN 0.927 nan 8.380 nan 0.000 0.585 14 H N -0.821 118.225 119.070 -0.039 0.000 2.544 14 H HA 0.537 5.094 4.556 0.000 0.000 0.342 14 H C 0.205 175.501 175.328 -0.054 0.000 1.185 14 H CA 0.360 56.382 56.048 -0.043 0.000 1.264 14 H CB 1.070 30.809 29.762 -0.039 0.000 1.607 14 H HN -0.066 nan 8.280 nan 0.000 0.550 15 T N 0.864 115.449 114.554 0.052 0.000 2.904 15 T HA 0.568 4.918 4.350 0.000 0.000 0.290 15 T C -0.113 174.572 174.700 -0.024 0.000 1.018 15 T CA -0.473 61.618 62.100 -0.014 0.000 1.075 15 T CB 0.643 69.490 68.868 -0.034 0.000 0.986 15 T HN 0.656 nan 8.240 nan 0.000 0.523 16 A N 2.707 125.483 122.820 -0.073 0.000 2.310 16 A HA 0.541 4.861 4.320 0.000 0.000 0.304 16 A C -0.236 177.282 177.584 -0.110 0.000 1.231 16 A CA -0.835 51.144 52.037 -0.096 0.000 0.799 16 A CB 0.502 19.413 19.000 -0.148 0.000 1.162 16 A HN 0.745 nan 8.150 nan 0.000 0.486 17 K N 3.046 123.416 120.400 -0.050 0.000 2.227 17 K HA 0.589 4.909 4.320 0.000 0.000 0.280 17 K C -0.066 176.525 176.600 -0.015 0.000 1.041 17 K CA -0.045 56.246 56.287 0.006 0.000 0.905 17 K CB 1.344 33.924 32.500 0.132 0.000 1.068 17 K HN 0.894 nan 8.250 nan 0.000 0.470 18 M N -0.582 118.956 119.600 -0.103 0.000 2.727 18 M HA 0.637 5.117 4.480 0.000 0.000 0.300 18 M C -0.712 175.408 176.300 -0.299 0.000 1.246 18 M CA -0.760 54.456 55.300 -0.140 0.000 0.835 18 M CB 2.210 34.753 32.600 -0.095 0.000 1.755 18 M HN 0.559 nan 8.290 nan 0.000 0.473 19 S N 0.178 115.713 115.700 -0.274 0.000 2.565 19 S HA 0.763 5.233 4.470 0.000 0.000 0.269 19 S C -1.316 173.253 174.600 -0.052 0.000 1.153 19 S CA -0.713 57.249 58.200 -0.396 0.000 0.835 19 S CB 1.406 63.689 63.200 -1.529 0.000 1.122 19 S HN 1.003 nan 8.310 nan 0.000 0.462 20 c N 1.207 119.829 118.600 0.037 0.000 2.562 20 c HA 0.812 5.382 4.570 0.000 0.000 0.332 20 c C -0.248 173.836 174.090 -0.010 0.000 1.201 20 c CA -0.577 55.764 56.329 0.020 0.000 1.803 20 c CB 1.284 43.781 42.510 -0.023 0.000 2.328 20 c HN 0.969 nan 8.230 nan 0.000 0.500 21 E N 0.888 121.090 120.200 0.004 0.000 2.185 21 E HA 0.476 4.826 4.350 0.000 0.000 0.261 21 E C -1.505 175.107 176.600 0.019 0.000 0.879 21 E CA -0.159 56.249 56.400 0.014 0.000 0.756 21 E CB 1.526 31.236 29.700 0.017 0.000 1.152 21 E HN 0.515 nan 8.360 nan 0.000 0.416 22 V N 6.058 125.987 119.914 0.025 0.000 2.406 22 V HA 0.120 4.240 4.120 0.000 0.000 0.272 22 V C 1.003 177.113 176.094 0.026 0.000 1.043 22 V CA -0.292 62.023 62.300 0.026 0.000 0.915 22 V CB 1.224 33.068 31.823 0.034 0.000 0.988 22 V HN 0.606 nan 8.190 nan 0.000 0.466 23 K N 1.909 122.323 120.400 0.023 0.000 2.356 23 K HA 0.099 4.419 4.320 0.000 0.000 0.195 23 K C 1.138 177.751 176.600 0.021 0.000 1.037 23 K CA 0.263 56.563 56.287 0.022 0.000 1.014 23 K CB 0.257 32.769 32.500 0.020 0.000 0.815 23 K HN 0.599 nan 8.250 nan 0.000 0.507 24 S N 0.971 116.684 115.700 0.022 0.000 2.562 24 S HA 0.105 4.576 4.470 0.000 0.000 0.281 24 S C 1.385 176.000 174.600 0.025 0.000 1.333 24 S CA -0.421 57.792 58.200 0.022 0.000 1.052 24 S CB 0.442 63.657 63.200 0.024 0.000 0.884 24 S HN 0.080 nan 8.310 nan 0.000 0.506 25 I N 3.433 124.016 120.570 0.022 0.000 2.406 25 I HA -0.002 4.168 4.170 0.000 0.000 0.249 25 I C 1.449 177.581 176.117 0.026 0.000 1.122 25 I CA 0.463 61.776 61.300 0.022 0.000 1.431 25 I CB -0.385 37.626 38.000 0.018 0.000 1.087 25 I HN 0.450 nan 8.210 nan 0.000 0.424 26 S N 1.792 117.508 115.700 0.027 0.000 2.531 26 S HA 0.073 4.543 4.470 0.000 0.000 0.279 26 S C 0.321 174.948 174.600 0.046 0.000 1.305 26 S CA -0.336 57.884 58.200 0.034 0.000 1.058 26 S CB 0.272 63.491 63.200 0.031 0.000 0.899 26 S HN 0.143 nan 8.310 nan 0.000 0.493 27 K N 3.231 123.664 120.400 0.055 0.000 2.524 27 K HA 0.047 4.367 4.320 0.000 0.000 0.279 27 K C -0.286 176.376 176.600 0.102 0.000 0.993 27 K CA 0.011 56.345 56.287 0.079 0.000 1.030 27 K CB 0.186 32.739 32.500 0.089 0.000 0.891 27 K HN 0.523 nan 8.250 nan 0.000 0.488 28 L N 3.637 124.938 121.223 0.131 0.000 2.456 28 L HA -0.008 4.332 4.340 0.000 0.000 0.272 28 L C 1.935 178.943 176.870 0.231 0.000 1.189 28 L CA -0.022 54.911 54.840 0.155 0.000 0.846 28 L CB 0.884 43.048 42.059 0.174 0.000 1.111 28 L HN 0.908 nan 8.230 nan 0.000 0.475 29 T N -2.437 112.181 114.554 0.106 0.000 3.035 29 T HA 0.032 4.383 4.350 0.000 0.000 0.259 29 T C 0.648 175.179 174.700 -0.283 0.000 1.078 29 T CA 0.466 62.556 62.100 -0.017 0.000 1.132 29 T CB 0.147 68.977 68.868 -0.064 0.000 0.900 29 T HN 0.648 nan 8.240 nan 0.000 0.480 30 S N -0.310 115.319 115.700 -0.119 0.000 2.570 30 S HA 0.730 5.201 4.470 0.000 0.000 0.270 30 S C -1.618 172.996 174.600 0.024 0.000 1.149 30 S CA -1.030 57.028 58.200 -0.235 0.000 0.837 30 S CB 1.983 65.014 63.200 -0.282 0.000 1.124 30 S HN 0.340 nan 8.310 nan 0.000 0.465 31 I N 1.333 121.898 120.570 -0.008 0.000 2.722 31 I HA 0.727 4.898 4.170 0.000 0.000 0.295 31 I C -2.217 173.801 176.117 -0.166 0.000 1.161 31 I CA -0.616 60.694 61.300 0.017 0.000 1.032 31 I CB 1.811 39.883 38.000 0.120 0.000 1.244 31 I HN 0.825 nan 8.210 nan 0.000 0.421 32 Y N 4.699 124.902 120.300 -0.161 0.000 2.485 32 Y HA 0.600 5.150 4.550 0.000 0.000 0.345 32 Y C -1.324 174.394 175.900 -0.302 0.000 0.998 32 Y CA -0.420 57.647 58.100 -0.055 0.000 1.059 32 Y CB 1.822 40.303 38.460 0.035 0.000 1.234 32 Y HN 0.487 nan 8.280 nan 0.000 0.461 33 W N 4.960 126.436 121.300 0.294 0.000 2.475 33 W HA 0.679 5.339 4.660 0.000 0.000 0.320 33 W C -1.353 175.322 176.519 0.260 0.000 1.022 33 W CA -0.698 56.788 57.345 0.234 0.000 1.240 33 W CB 1.444 30.986 29.460 0.137 0.000 1.328 33 W HN 0.322 nan 8.180 nan 0.000 0.439 34 L N 0.561 122.119 121.223 0.558 0.000 2.323 34 L HA 0.788 5.128 4.340 0.000 0.000 0.265 34 L C -0.424 176.727 176.870 0.468 0.000 1.012 34 L CA -1.541 53.605 54.840 0.509 0.000 0.820 34 L CB 1.643 44.035 42.059 0.554 0.000 1.334 34 L HN 0.381 nan 8.230 nan 0.000 0.427 35 R N 0.740 121.394 120.500 0.258 0.000 2.445 35 R HA 0.385 4.726 4.340 0.000 0.000 0.308 35 R C -0.883 175.299 176.300 -0.198 0.000 0.961 35 R CA -0.443 55.595 56.100 -0.102 0.000 0.862 35 R CB 1.358 31.510 30.300 -0.247 0.000 1.144 35 R HN 0.903 nan 8.270 nan 0.000 0.447 36 E N 4.257 124.263 120.200 -0.324 0.000 2.089 36 E HA 0.116 4.466 4.350 0.000 0.000 0.284 36 E C -0.663 175.657 176.600 -0.466 0.000 1.023 36 E CA -0.575 55.455 56.400 -0.617 0.000 0.819 36 E CB 0.636 30.006 29.700 -0.549 0.000 1.076 36 E HN 0.357 nan 8.360 nan 0.000 0.396 37 R N 3.747 123.913 120.500 -0.557 0.000 2.248 37 R HA 0.007 4.347 4.340 0.000 0.000 0.328 37 R C 0.440 176.565 176.300 -0.292 0.000 1.067 37 R CA -0.045 55.773 56.100 -0.471 0.000 0.924 37 R CB 1.124 30.962 30.300 -0.769 0.000 1.013 37 R HN 0.633 nan 8.270 nan 0.000 0.454 38 Q N 1.575 121.279 119.800 -0.161 0.000 2.402 38 Q HA -0.031 4.309 4.340 0.000 0.000 0.206 38 Q C 0.689 176.661 176.000 -0.047 0.000 0.919 38 Q CA 0.919 56.681 55.803 -0.069 0.000 0.923 38 Q CB 0.477 29.209 28.738 -0.010 0.000 1.048 38 Q HN 0.511 nan 8.270 nan 0.000 0.515 39 D N 0.731 121.091 120.400 -0.066 0.000 2.092 39 D HA -0.090 4.551 4.640 0.000 0.000 0.193 39 D C -1.043 175.262 176.300 0.009 0.000 0.994 39 D CA 0.962 54.946 54.000 -0.025 0.000 0.828 39 D CB -1.392 39.392 40.800 -0.027 0.000 0.963 39 D HN 0.339 nan 8.370 nan 0.000 0.450 40 P HA 0.063 nan 4.420 nan 0.000 0.285 40 P C 0.874 178.203 177.300 0.047 0.000 1.282 40 P CA -0.199 62.939 63.100 0.064 0.000 0.778 40 P CB 0.695 32.472 31.700 0.128 0.000 1.222 41 K N -0.786 119.644 120.400 0.050 0.000 2.057 41 K HA -0.098 4.222 4.320 0.000 0.000 0.207 41 K C 0.996 177.623 176.600 0.045 0.000 1.049 41 K CA 1.232 57.543 56.287 0.040 0.000 0.931 41 K CB -0.331 32.191 32.500 0.036 0.000 0.714 41 K HN 0.503 nan 8.250 nan 0.000 0.440 42 D N 0.284 120.722 120.400 0.064 0.000 2.469 42 D HA 0.149 4.789 4.640 0.000 0.000 0.278 42 D C -0.435 175.909 176.300 0.075 0.000 1.231 42 D CA -0.079 53.965 54.000 0.073 0.000 1.075 42 D CB 0.742 41.597 40.800 0.091 0.000 1.121 42 D HN -0.191 nan 8.370 nan 0.000 0.571 43 K N -0.978 119.475 120.400 0.088 0.000 2.238 43 K HA 0.535 4.855 4.320 0.000 0.000 0.239 43 K C -1.178 175.538 176.600 0.194 0.000 0.987 43 K CA -0.863 55.455 56.287 0.053 0.000 0.857 43 K CB 1.958 34.470 32.500 0.020 0.000 1.154 43 K HN 0.479 nan 8.250 nan 0.000 0.439 44 Y N -1.775 118.529 120.300 0.007 0.000 2.558 44 Y HA 0.516 5.066 4.550 0.000 0.000 0.333 44 Y C -1.627 174.289 175.900 0.026 0.000 1.125 44 Y CA -1.478 56.677 58.100 0.092 0.000 1.039 44 Y CB 0.579 39.095 38.460 0.095 0.000 1.331 44 Y HN 0.300 nan 8.280 nan 0.000 0.456 45 F N 2.414 122.488 119.950 0.208 0.000 2.404 45 F HA 0.424 4.951 4.527 0.000 0.000 0.345 45 F C 0.352 176.323 175.800 0.286 0.000 1.110 45 F CA -0.258 57.841 58.000 0.165 0.000 1.130 45 F CB 1.419 40.506 39.000 0.145 0.000 1.129 45 F HN 0.653 nan 8.300 nan 0.000 0.500 46 E N 4.249 124.655 120.200 0.344 0.000 2.210 46 E HA 0.240 4.590 4.350 0.000 0.000 0.266 46 E C -1.642 175.200 176.600 0.404 0.000 0.883 46 E CA -0.849 55.773 56.400 0.370 0.000 0.761 46 E CB 1.381 31.237 29.700 0.261 0.000 1.156 46 E HN 0.459 nan 8.360 nan 0.000 0.412 47 F N 5.641 125.749 119.950 0.265 0.000 2.445 47 F HA 0.224 4.751 4.527 0.000 0.000 0.359 47 F C -0.050 175.911 175.800 0.270 0.000 1.101 47 F CA -0.195 57.965 58.000 0.268 0.000 1.177 47 F CB 0.470 39.608 39.000 0.229 0.000 1.110 47 F HN 0.575 nan 8.300 nan 0.000 0.522 48 L N 4.898 125.962 121.223 -0.264 0.000 2.189 48 L HA 0.473 4.813 4.340 0.000 0.000 0.199 48 L C 0.702 177.216 176.870 -0.594 0.000 1.074 48 L CA 0.566 55.269 54.840 -0.227 0.000 0.783 48 L CB -0.474 41.640 42.059 0.092 0.000 0.955 48 L HN 0.733 nan 8.230 nan 0.000 0.460 49 A N -0.860 121.523 122.820 -0.729 0.000 2.608 49 A HA 0.635 4.955 4.320 0.000 0.000 0.292 49 A C -1.175 176.350 177.584 -0.098 0.000 1.066 49 A CA -0.170 51.555 52.037 -0.520 0.000 0.676 49 A CB 1.363 20.247 19.000 -0.193 0.000 1.277 49 A HN 0.062 nan 8.150 nan 0.000 0.413 50 S N -0.442 115.280 115.700 0.038 0.000 2.546 50 S HA 0.734 5.204 4.470 0.000 0.000 0.274 50 S C -1.169 173.417 174.600 -0.023 0.000 1.121 50 S CA -0.461 57.738 58.200 -0.001 0.000 0.887 50 S CB 1.310 64.368 63.200 -0.238 0.000 1.094 50 S HN 1.813 nan 8.310 nan 0.000 0.474 51 W N 3.129 124.348 121.300 -0.136 0.000 2.551 51 W HA 0.735 5.395 4.660 0.000 0.000 0.330 51 W C -0.472 175.954 176.519 -0.155 0.000 1.063 51 W CA -0.047 57.233 57.345 -0.109 0.000 1.222 51 W CB 1.715 31.156 29.460 -0.033 0.000 1.349 51 W HN 1.125 nan 8.180 nan 0.000 0.536 52 S N 2.927 117.744 115.700 -1.471 0.000 2.607 52 S HA 0.366 4.837 4.470 0.000 0.000 0.273 52 S C 0.086 173.802 174.600 -1.474 0.000 1.148 52 S CA -0.165 57.141 58.200 -1.491 0.000 0.833 52 S CB 1.478 64.257 63.200 -0.700 0.000 1.130 52 S HN 0.613 nan 8.310 nan 0.000 0.470 53 S N 0.993 116.085 115.700 -1.013 0.000 2.387 53 S HA -0.063 4.407 4.470 0.000 0.000 0.226 53 S C 1.992 176.450 174.600 -0.237 0.000 1.026 53 S CA 1.903 59.845 58.200 -0.429 0.000 0.972 53 S CB -1.026 62.035 63.200 -0.231 0.000 0.814 53 S HN 0.981 nan 8.310 nan 0.000 0.477 54 S N 1.670 117.222 115.700 -0.246 0.000 2.343 54 S HA 0.037 4.507 4.470 0.000 0.000 0.212 54 S C 1.022 175.544 174.600 -0.130 0.000 1.033 54 S CA 0.376 58.489 58.200 -0.146 0.000 1.004 54 S CB -0.548 62.574 63.200 -0.129 0.000 0.977 54 S HN 0.347 nan 8.310 nan 0.000 0.427 55 K N 1.286 121.589 120.400 -0.162 0.000 2.362 55 K HA 0.577 4.897 4.320 0.000 0.000 0.245 55 K C 1.258 177.773 176.600 -0.141 0.000 1.040 55 K CA 0.068 56.287 56.287 -0.113 0.000 0.961 55 K CB -0.223 32.220 32.500 -0.095 0.000 1.252 55 K HN 0.405 nan 8.250 nan 0.000 0.503 56 G N 0.030 108.793 108.800 -0.061 0.000 3.380 56 G HA2 0.248 4.208 3.960 0.000 0.000 0.188 56 G HA3 0.248 4.208 3.960 0.000 0.000 0.188 56 G C -0.574 174.335 174.900 0.015 0.000 1.892 56 G CA -0.367 44.739 45.100 0.009 0.000 0.912 56 G HN 0.249 nan 8.290 nan 0.000 0.609 57 V N 1.194 121.157 119.914 0.082 0.000 2.439 57 V HA 0.513 4.633 4.120 0.000 0.000 0.282 57 V C -0.204 175.802 176.094 -0.146 0.000 1.039 57 V CA -0.169 62.114 62.300 -0.029 0.000 0.913 57 V CB 0.990 32.792 31.823 -0.035 0.000 0.983 57 V HN 0.309 nan 8.190 nan 0.000 0.460 58 L N 4.885 125.974 121.223 -0.223 0.000 2.354 58 L HA 0.649 4.989 4.340 0.000 0.000 0.269 58 L C -1.209 175.502 176.870 -0.264 0.000 1.005 58 L CA -0.684 54.098 54.840 -0.097 0.000 0.819 58 L CB 2.146 44.269 42.059 0.106 0.000 1.311 58 L HN 0.504 nan 8.230 nan 0.000 0.423 59 Y N -0.403 119.981 120.300 0.140 0.000 2.562 59 Y HA 0.579 5.130 4.550 0.000 0.000 0.343 59 Y C 0.780 176.745 175.900 0.107 0.000 1.025 59 Y CA -0.789 57.336 58.100 0.042 0.000 1.082 59 Y CB 1.818 40.297 38.460 0.032 0.000 1.264 59 Y HN 0.552 nan 8.280 nan 0.000 0.478 60 G N 0.620 109.504 108.800 0.140 0.000 2.378 60 G HA2 0.065 4.025 3.960 0.000 0.000 0.255 60 G HA3 0.065 4.025 3.960 0.000 0.000 0.255 60 G C 0.567 175.610 174.900 0.239 0.000 1.270 60 G CA -0.311 44.921 45.100 0.221 0.000 0.876 60 G HN 0.873 nan 8.290 nan 0.000 0.521 61 E N 1.088 121.446 120.200 0.263 0.000 2.204 61 E HA -0.126 4.224 4.350 0.000 0.000 0.194 61 E C 1.476 178.170 176.600 0.155 0.000 0.989 61 E CA 1.146 57.655 56.400 0.182 0.000 0.824 61 E CB 0.057 29.855 29.700 0.162 0.000 0.756 61 E HN 0.491 nan 8.360 nan 0.000 0.477 62 S N 0.521 116.333 115.700 0.185 0.000 2.704 62 S HA 0.305 4.775 4.470 0.000 0.000 0.241 62 S C -0.188 174.504 174.600 0.154 0.000 1.264 62 S CA -0.702 57.599 58.200 0.168 0.000 1.236 62 S CB 0.587 63.910 63.200 0.205 0.000 0.928 62 S HN -0.035 nan 8.310 nan 0.000 0.492 63 V N 1.453 121.442 119.914 0.124 0.000 2.459 63 V HA 0.292 4.412 4.120 0.000 0.000 0.295 63 V C 0.988 177.126 176.094 0.072 0.000 1.029 63 V CA -0.656 61.704 62.300 0.099 0.000 0.874 63 V CB 1.653 33.527 31.823 0.085 0.000 0.985 63 V HN 0.342 nan 8.190 nan 0.000 0.438 64 D N 2.611 123.051 120.400 0.066 0.000 2.178 64 D HA -0.046 4.595 4.640 0.000 0.000 0.201 64 D C 0.608 176.924 176.300 0.028 0.000 0.980 64 D CA 1.505 55.535 54.000 0.050 0.000 0.842 64 D CB 0.351 41.181 40.800 0.050 0.000 0.948 64 D HN 0.529 nan 8.370 nan 0.000 0.472 65 K N -0.006 120.402 120.400 0.014 0.000 2.501 65 K HA 0.192 4.512 4.320 0.000 0.000 0.252 65 K C -0.802 175.775 176.600 -0.039 0.000 0.934 65 K CA -0.826 55.454 56.287 -0.011 0.000 0.797 65 K CB 2.490 34.979 32.500 -0.018 0.000 1.270 65 K HN -0.088 nan 8.250 nan 0.000 0.431 66 K N 2.624 122.995 120.400 -0.049 0.000 2.412 66 K HA 0.168 4.488 4.320 0.000 0.000 0.281 66 K C -0.102 176.423 176.600 -0.126 0.000 1.027 66 K CA -0.081 56.152 56.287 -0.091 0.000 0.989 66 K CB 0.752 33.213 32.500 -0.065 0.000 0.935 66 K HN 0.659 nan 8.250 nan 0.000 0.475 67 R N 0.891 121.262 120.500 -0.216 0.000 3.963 67 R HA -0.156 4.184 4.340 0.000 0.000 0.394 67 R C -0.012 176.191 176.300 -0.161 0.000 1.131 67 R CA 0.799 56.764 56.100 -0.224 0.000 1.059 67 R CB -1.476 28.736 30.300 -0.148 0.000 1.614 67 R HN 0.760 nan 8.270 nan 0.000 0.546 68 N N 0.284 118.904 118.700 -0.134 0.000 2.336 68 N HA 0.201 4.941 4.740 0.000 0.000 0.189 68 N C 0.088 175.546 175.510 -0.085 0.000 1.113 68 N CA 0.563 53.557 53.050 -0.093 0.000 0.858 68 N CB 0.462 38.910 38.487 -0.065 0.000 0.970 68 N HN 0.307 nan 8.380 nan 0.000 0.471 69 I N 1.452 121.964 120.570 -0.096 0.000 2.362 69 I HA 0.339 4.510 4.170 0.000 0.000 0.289 69 I C -0.634 175.513 176.117 0.050 0.000 0.994 69 I CA -0.423 60.864 61.300 -0.021 0.000 1.158 69 I CB 1.504 39.549 38.000 0.074 0.000 1.315 69 I HN -0.274 nan 8.210 nan 0.000 0.451 70 I N 7.383 127.965 120.570 0.020 0.000 2.447 70 I HA 0.350 4.521 4.170 0.000 0.000 0.287 70 I C -0.594 175.526 176.117 0.005 0.000 1.023 70 I CA -0.579 60.754 61.300 0.055 0.000 1.083 70 I CB 1.927 39.926 38.000 -0.001 0.000 1.245 70 I HN 0.305 nan 8.210 nan 0.000 0.434 71 L N 6.474 127.733 121.223 0.059 0.000 2.276 71 L HA 0.466 4.806 4.340 0.000 0.000 0.286 71 L C -0.148 176.741 176.870 0.032 0.000 1.061 71 L CA -0.216 54.634 54.840 0.016 0.000 0.807 71 L CB 1.201 43.303 42.059 0.072 0.000 1.177 71 L HN 0.621 nan 8.230 nan 0.000 0.429 72 E N 0.896 121.125 120.200 0.049 0.000 2.312 72 E HA 0.223 4.573 4.350 0.000 0.000 0.267 72 E C -0.022 176.625 176.600 0.078 0.000 0.894 72 E CA -0.455 55.965 56.400 0.032 0.000 0.773 72 E CB 1.951 31.642 29.700 -0.015 0.000 1.241 72 E HN 0.632 nan 8.360 nan 0.000 0.432 73 S N 0.035 115.730 115.700 -0.009 0.000 3.521 73 S HA -0.245 4.225 4.470 0.000 0.000 0.362 73 S C 0.813 175.391 174.600 -0.036 0.000 1.044 73 S CA 1.044 59.237 58.200 -0.011 0.000 1.091 73 S CB -2.235 61.017 63.200 0.087 0.000 0.908 73 S HN 0.486 nan 8.310 nan 0.000 0.473 74 S N 2.006 117.610 115.700 -0.161 0.000 2.368 74 S HA -0.116 4.354 4.470 0.000 0.000 0.225 74 S C 1.498 175.874 174.600 -0.374 0.000 1.030 74 S CA 1.157 59.247 58.200 -0.182 0.000 0.999 74 S CB -0.417 62.620 63.200 -0.272 0.000 0.844 74 S HN 1.021 nan 8.310 nan 0.000 0.459 75 D N 1.591 121.587 120.400 -0.674 0.000 2.319 75 D HA 0.065 4.705 4.640 0.000 0.000 0.230 75 D C 0.712 176.889 176.300 -0.205 0.000 1.094 75 D CA 0.036 53.702 54.000 -0.556 0.000 0.856 75 D CB -0.139 40.239 40.800 -0.703 0.000 0.915 75 D HN 0.399 nan 8.370 nan 0.000 0.517 76 S N 0.692 116.317 115.700 -0.124 0.000 2.738 76 S HA 0.295 4.766 4.470 0.000 0.000 0.284 76 S C 1.070 175.678 174.600 0.014 0.000 1.146 76 S CA -0.871 57.310 58.200 -0.032 0.000 0.997 76 S CB 1.999 65.202 63.200 0.004 0.000 1.081 76 S HN 0.240 nan 8.310 nan 0.000 0.553 77 R N -0.226 120.295 120.500 0.035 0.000 2.310 77 R HA 0.286 4.626 4.340 0.000 0.000 0.202 77 R C 0.133 176.469 176.300 0.060 0.000 0.933 77 R CA -0.012 56.114 56.100 0.044 0.000 1.054 77 R CB -0.168 30.154 30.300 0.037 0.000 0.985 77 R HN 0.505 nan 8.270 nan 0.000 0.489 78 R N 1.491 122.047 120.500 0.094 0.000 2.494 78 R HA 0.341 4.681 4.340 0.000 0.000 0.284 78 R C -2.659 173.756 176.300 0.191 0.000 1.525 78 R CA -2.134 54.034 56.100 0.114 0.000 1.460 78 R CB 1.559 31.969 30.300 0.185 0.000 1.134 78 R HN 0.123 nan 8.270 nan 0.000 0.592 79 P HA -0.013 nan 4.420 nan 0.000 0.266 79 P C -0.821 176.615 177.300 0.226 0.000 1.195 79 P CA 0.354 63.606 63.100 0.252 0.000 0.768 79 P CB 0.477 32.347 31.700 0.283 0.000 0.838 80 F N 1.610 121.658 119.950 0.163 0.000 2.546 80 F HA 0.553 5.080 4.527 0.000 0.000 0.320 80 F C 0.060 175.681 175.800 -0.299 0.000 1.076 80 F CA -0.736 57.257 58.000 -0.011 0.000 0.928 80 F CB 1.551 40.517 39.000 -0.058 0.000 1.189 80 F HN 0.075 nan 8.300 nan 0.000 0.465 81 L N 1.779 122.682 121.223 -0.533 0.000 2.346 81 L HA 0.701 5.041 4.340 0.000 0.000 0.276 81 L C -0.999 175.663 176.870 -0.346 0.000 1.006 81 L CA -0.084 54.303 54.840 -0.756 0.000 0.817 81 L CB 1.565 42.673 42.059 -1.585 0.000 1.272 81 L HN 0.547 nan 8.230 nan 0.000 0.421 82 S N 5.348 120.905 115.700 -0.239 0.000 2.605 82 S HA 0.587 5.057 4.470 0.000 0.000 0.308 82 S C -0.592 173.912 174.600 -0.161 0.000 1.113 82 S CA -0.432 57.674 58.200 -0.157 0.000 1.049 82 S CB 1.225 64.370 63.200 -0.091 0.000 1.001 82 S HN 0.438 nan 8.310 nan 0.000 0.480 83 I N 3.922 124.384 120.570 -0.181 0.000 2.353 83 I HA 0.261 4.431 4.170 0.000 0.000 0.293 83 I C 0.942 176.993 176.117 -0.111 0.000 0.992 83 I CA -0.583 60.624 61.300 -0.155 0.000 1.268 83 I CB 1.003 38.876 38.000 -0.211 0.000 1.387 83 I HN 0.519 nan 8.210 nan 0.000 0.478 84 M N 3.272 122.820 119.600 -0.086 0.000 2.276 84 M HA 0.043 4.523 4.480 0.000 0.000 0.262 84 M C 0.707 176.969 176.300 -0.064 0.000 1.098 84 M CA 1.529 56.784 55.300 -0.074 0.000 1.167 84 M CB -0.900 31.656 32.600 -0.072 0.000 1.337 84 M HN 0.499 nan 8.290 nan 0.000 0.446 85 N N 0.472 119.139 118.700 -0.055 0.000 2.761 85 N HA 0.230 4.970 4.740 0.000 0.000 0.317 85 N C -0.992 174.502 175.510 -0.028 0.000 1.546 85 N CA -0.080 52.942 53.050 -0.046 0.000 1.015 85 N CB 0.388 38.847 38.487 -0.045 0.000 1.343 85 N HN -0.095 nan 8.380 nan 0.000 0.504 86 V N 0.813 120.712 119.914 -0.025 0.000 2.752 86 V HA -0.109 4.011 4.120 0.000 0.000 0.306 86 V C 0.732 176.825 176.094 -0.001 0.000 1.099 86 V CA 0.565 62.853 62.300 -0.020 0.000 1.240 86 V CB 0.220 32.025 31.823 -0.029 0.000 0.887 86 V HN 0.310 nan 8.190 nan 0.000 0.499 87 K N 5.365 125.766 120.400 0.002 0.000 2.340 87 K HA 0.437 4.757 4.320 0.000 0.000 0.244 87 K C -1.960 174.646 176.600 0.010 0.000 0.973 87 K CA -1.747 54.545 56.287 0.008 0.000 0.828 87 K CB 1.910 34.416 32.500 0.010 0.000 1.226 87 K HN 0.212 nan 8.250 nan 0.000 0.437 88 P HA -0.131 nan 4.420 nan 0.000 0.222 88 P C 0.131 177.435 177.300 0.007 0.000 1.147 88 P CA 1.171 64.273 63.100 0.002 0.000 0.790 88 P CB 0.291 31.991 31.700 -0.001 0.000 0.780 89 E N 0.013 120.220 120.200 0.013 0.000 2.150 89 E HA -0.150 4.200 4.350 0.000 0.000 0.193 89 E C 0.650 177.266 176.600 0.026 0.000 0.985 89 E CA 1.213 57.623 56.400 0.016 0.000 0.814 89 E CB -0.423 29.288 29.700 0.018 0.000 0.752 89 E HN 0.464 nan 8.360 nan 0.000 0.466 90 D N 0.515 120.942 120.400 0.045 0.000 2.434 90 D HA -0.041 4.599 4.640 0.000 0.000 0.232 90 D C -0.217 176.169 176.300 0.144 0.000 1.166 90 D CA -0.232 53.825 54.000 0.095 0.000 0.830 90 D CB -0.131 40.736 40.800 0.111 0.000 0.960 90 D HN -0.112 nan 8.370 nan 0.000 0.497 91 S N -0.671 115.072 115.700 0.072 0.000 2.523 91 S HA 0.555 5.025 4.470 0.000 0.000 0.275 91 S C -0.296 174.317 174.600 0.021 0.000 1.281 91 S CA -0.604 57.634 58.200 0.064 0.000 1.050 91 S CB 1.550 64.750 63.200 -0.000 0.000 0.937 91 S HN 0.173 nan 8.310 nan 0.000 0.492 92 D N 0.297 120.716 120.400 0.032 0.000 2.804 92 D HA 0.230 4.870 4.640 0.000 0.000 0.309 92 D C -1.429 174.755 176.300 -0.193 0.000 1.311 92 D CA -0.573 53.343 54.000 -0.140 0.000 0.765 92 D CB 0.557 41.184 40.800 -0.288 0.000 1.293 92 D HN 0.482 nan 8.370 nan 0.000 0.434 93 F N 1.054 120.884 119.950 -0.200 0.000 2.456 93 F HA 0.318 4.845 4.527 0.000 0.000 0.358 93 F C 0.118 175.679 175.800 -0.398 0.000 1.095 93 F CA 0.389 58.243 58.000 -0.243 0.000 1.216 93 F CB 0.395 39.282 39.000 -0.189 0.000 1.125 93 F HN 0.061 nan 8.300 nan 0.000 0.549 94 Y N 3.115 123.346 120.300 -0.114 0.000 2.409 94 Y HA 0.575 5.125 4.550 0.000 0.000 0.343 94 Y C -0.829 175.005 175.900 -0.109 0.000 0.973 94 Y CA -1.126 56.981 58.100 0.012 0.000 1.064 94 Y CB 1.442 39.940 38.460 0.064 0.000 1.207 94 Y HN 0.327 nan 8.280 nan 0.000 0.452 95 F N 1.656 121.901 119.950 0.493 0.000 2.563 95 F HA 0.625 5.152 4.527 0.000 0.000 0.316 95 F C -0.013 175.994 175.800 0.344 0.000 1.076 95 F CA -1.204 57.052 58.000 0.427 0.000 0.921 95 F CB 1.289 40.574 39.000 0.475 0.000 1.209 95 F HN 0.585 nan 8.300 nan 0.000 0.462 96 c N 0.990 119.724 118.600 0.223 0.000 2.335 96 c HA 1.011 5.581 4.570 0.000 0.000 0.363 96 c C -0.166 173.805 174.090 -0.199 0.000 1.198 96 c CA -0.599 55.476 56.329 -0.424 0.000 2.279 96 c CB 0.624 42.444 42.510 -1.151 0.000 2.334 96 c HN 1.148 nan 8.230 nan 0.000 0.559 97 A N 1.089 123.708 122.820 -0.335 0.000 2.604 97 A HA 0.861 5.181 4.320 0.000 0.000 0.295 97 A C -0.301 177.152 177.584 -0.219 0.000 1.067 97 A CA 0.161 51.969 52.037 -0.382 0.000 0.683 97 A CB 1.008 19.498 19.000 -0.849 0.000 1.281 97 A HN 1.724 nan 8.150 nan 0.000 0.407 98 T N -1.591 112.843 114.554 -0.199 0.000 2.940 98 T HA 0.856 5.206 4.350 0.000 0.000 0.288 98 T C -0.490 174.135 174.700 -0.125 0.000 1.045 98 T CA -0.714 61.347 62.100 -0.066 0.000 1.018 98 T CB 1.441 70.286 68.868 -0.038 0.000 1.151 98 T HN 1.200 nan 8.240 nan 0.000 0.529 99 V N -0.386 119.501 119.914 -0.044 0.000 3.078 99 V HA 0.861 4.981 4.120 0.000 0.000 0.311 99 V C 0.659 176.731 176.094 -0.037 0.000 1.138 99 V CA -0.236 62.015 62.300 -0.081 0.000 1.007 99 V CB 1.866 33.628 31.823 -0.102 0.000 1.045 99 V HN 1.333 nan 8.190 nan 0.000 0.432 100 G N 0.732 109.504 108.800 -0.047 0.000 3.377 100 G HA2 0.528 4.488 3.960 0.000 0.000 0.182 100 G HA3 0.528 4.488 3.960 0.000 0.000 0.182 100 G C -0.646 174.235 174.900 -0.031 0.000 1.166 100 G CA -0.072 45.011 45.100 -0.030 0.000 0.771 100 G HN 0.655 nan 8.290 nan 0.000 0.701 101 S N 1.729 117.412 115.700 -0.029 0.000 2.216 101 S HA 0.389 4.859 4.470 0.000 0.000 0.156 101 S C -1.873 172.710 174.600 -0.028 0.000 1.665 101 S CA -0.639 57.545 58.200 -0.028 0.000 1.262 101 S CB 1.491 64.679 63.200 -0.020 0.000 1.207 101 S HN 0.475 nan 8.310 nan 0.000 0.427 102 P HA 0.207 nan 4.420 nan 0.000 0.239 102 P C -0.031 177.235 177.300 -0.057 0.000 1.188 102 P CA -0.182 62.889 63.100 -0.047 0.000 0.794 102 P CB 0.076 31.747 31.700 -0.048 0.000 0.937 103 K N 0.972 121.343 120.400 -0.047 0.000 2.390 103 K HA -0.178 4.142 4.320 0.000 0.000 0.243 103 K C -0.215 176.341 176.600 -0.073 0.000 1.048 103 K CA 0.838 57.095 56.287 -0.048 0.000 1.130 103 K CB -0.702 31.777 32.500 -0.035 0.000 0.719 103 K HN 0.206 nan 8.250 nan 0.000 0.467 104 M N 4.560 124.114 119.600 -0.076 0.000 2.436 104 M HA 0.544 5.024 4.480 0.000 0.000 0.331 104 M C -1.368 174.890 176.300 -0.069 0.000 1.135 104 M CA -0.924 54.303 55.300 -0.122 0.000 0.987 104 M CB 1.494 34.015 32.600 -0.132 0.000 1.687 104 M HN 0.260 nan 8.290 nan 0.000 0.445 105 V N 3.825 123.662 119.914 -0.128 0.000 2.711 105 V HA 0.489 4.610 4.120 0.000 0.000 0.304 105 V C -1.182 174.845 176.094 -0.110 0.000 1.097 105 V CA -0.812 61.474 62.300 -0.024 0.000 0.906 105 V CB 1.702 33.516 31.823 -0.015 0.000 1.015 105 V HN 0.710 nan 8.190 nan 0.000 0.427 106 F N 1.608 121.520 119.950 -0.064 0.000 2.399 106 F HA 0.745 5.272 4.527 0.000 0.000 0.328 106 F C 1.331 177.162 175.800 0.053 0.000 1.084 106 F CA -0.126 57.859 58.000 -0.025 0.000 1.053 106 F CB 1.196 40.136 39.000 -0.099 0.000 1.209 106 F HN 0.685 nan 8.300 nan 0.000 0.502 107 G N 0.654 109.626 108.800 0.287 0.000 2.630 107 G HA2 0.342 4.302 3.960 0.000 0.000 0.236 107 G HA3 0.342 4.302 3.960 0.000 0.000 0.236 107 G C -0.047 175.081 174.900 0.380 0.000 1.248 107 G CA -0.522 44.737 45.100 0.265 0.000 0.844 107 G HN 0.762 nan 8.290 nan 0.000 0.588 108 T N -0.487 114.219 114.554 0.253 0.000 2.734 108 T HA 0.439 4.789 4.350 0.000 0.000 0.314 108 T C 1.075 175.943 174.700 0.279 0.000 1.057 108 T CA -0.001 62.252 62.100 0.255 0.000 1.047 108 T CB 0.881 69.842 68.868 0.156 0.000 0.991 108 T HN 0.827 nan 8.240 nan 0.000 0.540 109 G N -0.325 108.606 108.800 0.218 0.000 2.599 109 G HA2 0.488 4.448 3.960 0.000 0.000 0.264 109 G HA3 0.488 4.448 3.960 0.000 0.000 0.264 109 G C -0.586 174.321 174.900 0.012 0.000 1.200 109 G CA -0.720 44.324 45.100 -0.094 0.000 0.896 109 G HN 0.793 nan 8.290 nan 0.000 0.536 110 T N 0.685 115.207 114.554 -0.054 0.000 2.809 110 T HA 0.276 4.626 4.350 0.000 0.000 0.296 110 T C 0.167 174.832 174.700 -0.057 0.000 1.015 110 T CA -0.429 61.673 62.100 0.005 0.000 0.954 110 T CB 0.945 69.832 68.868 0.033 0.000 0.950 110 T HN 0.428 nan 8.240 nan 0.000 0.450 111 K N 4.439 124.726 120.400 -0.188 0.000 2.150 111 K HA 0.251 4.572 4.320 0.000 0.000 0.261 111 K C -0.360 176.095 176.600 -0.241 0.000 1.127 111 K CA -0.665 55.329 56.287 -0.488 0.000 0.989 111 K CB 0.008 32.105 32.500 -0.671 0.000 1.475 111 K HN 0.335 nan 8.250 nan 0.000 0.391 112 L N 3.851 125.001 121.223 -0.122 0.000 2.313 112 L HA 0.208 4.548 4.340 0.000 0.000 0.282 112 L C -0.773 176.051 176.870 -0.076 0.000 1.092 112 L CA 0.749 55.546 54.840 -0.070 0.000 0.831 112 L CB 1.147 43.184 42.059 -0.038 0.000 1.159 112 L HN 0.396 nan 8.230 nan 0.000 0.442 113 T N 4.783 119.287 114.554 -0.084 0.000 2.807 113 T HA 0.611 4.961 4.350 0.000 0.000 0.279 113 T C -0.729 173.941 174.700 -0.050 0.000 0.993 113 T CA -0.429 61.630 62.100 -0.068 0.000 0.970 113 T CB 1.518 70.340 68.868 -0.076 0.000 0.950 113 T HN 0.334 nan 8.240 nan 0.000 0.441 114 V N 4.053 123.947 119.914 -0.034 0.000 2.409 114 V HA 0.622 4.742 4.120 0.000 0.000 0.291 114 V C -0.152 175.929 176.094 -0.023 0.000 1.020 114 V CA -0.598 61.685 62.300 -0.027 0.000 0.848 114 V CB 1.502 33.316 31.823 -0.014 0.000 0.990 114 V HN 0.691 nan 8.190 nan 0.000 0.430 115 V N 3.298 123.196 119.914 -0.027 0.000 3.155 115 V HA 0.642 4.762 4.120 0.000 0.000 0.313 115 V C -0.703 175.379 176.094 -0.021 0.000 1.162 115 V CA -0.614 61.671 62.300 -0.024 0.000 1.048 115 V CB 2.601 34.405 31.823 -0.032 0.000 1.092 115 V HN 0.892 nan 8.190 nan 0.000 0.447 116 D N -0.603 119.786 120.400 -0.017 0.000 2.627 116 D HA 0.796 5.436 4.640 0.000 0.000 0.259 116 D C -0.331 175.957 176.300 -0.021 0.000 1.164 116 D CA -0.115 53.877 54.000 -0.013 0.000 1.087 116 D CB 1.334 42.132 40.800 -0.004 0.000 1.217 116 D HN 0.418 nan 8.370 nan 0.000 0.630 117 V N 0.000 119.905 119.914 -0.015 0.000 2.409 117 V HA 0.000 4.120 4.120 0.000 0.000 0.244 117 V CA 0.000 62.289 62.300 -0.017 0.000 1.235 117 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 117 V HN 0.000 nan 8.190 nan 0.000 0.556