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 1dcm_1_B DATA FIRST_RESID 3 DATA SEQUENCE DYTVHIVDDE EPVRKSLAFM LTMNGFAVKM HQSAEAFLAF APDVRNGVLV DATA SEQUENCE TDLRMPDMSG VELLRNLGDL KINIPSIVIT GHGDVPMAVE AMKAGAVDFI DATA SEQUENCE EKPFEDTVII EAIERASEHL V 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.431 176.300 0.219 0.000 2.045 3 D CA 0.000 54.081 54.000 0.135 0.000 0.868 3 D CB 0.000 40.859 40.800 0.099 0.000 0.688 4 Y N -1.464 118.871 120.300 0.059 0.000 2.944 4 Y HA 0.837 5.385 4.550 -0.004 0.000 0.312 4 Y C -0.827 175.092 175.900 0.032 0.000 1.417 4 Y CA -0.781 57.350 58.100 0.052 0.000 1.105 4 Y CB 1.038 39.528 38.460 0.050 0.000 1.364 4 Y HN -0.140 nan 8.280 nan 0.000 0.540 5 T N 1.225 115.834 114.554 0.091 0.000 2.912 5 T HA 0.570 4.917 4.350 -0.006 0.000 0.299 5 T C -1.452 173.122 174.700 -0.210 0.000 1.052 5 T CA -0.657 61.358 62.100 -0.141 0.000 0.996 5 T CB 1.825 70.616 68.868 -0.128 0.000 1.070 5 T HN 0.606 nan 8.240 nan 0.000 0.465 6 V N 3.747 123.468 119.914 -0.323 0.000 2.481 6 V HA 0.422 4.538 4.120 -0.006 0.000 0.286 6 V C -0.386 175.461 176.094 -0.411 0.000 1.042 6 V CA -0.774 61.344 62.300 -0.303 0.000 0.928 6 V CB 1.112 32.730 31.823 -0.341 0.000 0.986 6 V HN 0.811 nan 8.190 nan 0.000 0.462 7 H N 4.590 123.652 119.070 -0.014 0.000 2.638 7 H HA 0.461 5.012 4.556 -0.009 0.000 0.317 7 H C -0.501 174.763 175.328 -0.107 0.000 1.006 7 H CA -0.673 55.378 56.048 0.005 0.000 1.222 7 H CB 1.493 31.284 29.762 0.048 0.000 1.419 7 H HN 0.346 nan 8.280 nan 0.000 0.489 8 I N 2.918 123.488 120.570 -0.001 0.000 2.612 8 I HA 0.227 4.394 4.170 -0.006 0.000 0.295 8 I C 0.609 176.723 176.117 -0.005 0.000 1.011 8 I CA -0.650 60.625 61.300 -0.041 0.000 1.326 8 I CB 1.439 39.412 38.000 -0.046 0.000 1.427 8 I HN 0.192 nan 8.210 nan 0.000 0.537 9 V N 4.667 124.561 119.914 -0.034 0.000 2.697 9 V HA 0.438 4.554 4.120 -0.006 0.000 0.300 9 V C -1.086 175.012 176.094 0.006 0.000 1.115 9 V CA -0.438 61.856 62.300 -0.010 0.000 0.912 9 V CB 2.358 34.121 31.823 -0.100 0.000 1.024 9 V HN 0.828 nan 8.190 nan 0.000 0.431 10 D N 2.438 122.856 120.400 0.030 0.000 2.655 10 D HA 0.289 4.925 4.640 -0.006 0.000 0.229 10 D C -0.062 176.261 176.300 0.038 0.000 1.229 10 D CA -0.208 53.812 54.000 0.033 0.000 0.807 10 D CB 2.811 43.632 40.800 0.036 0.000 1.514 10 D HN 0.598 nan 8.370 nan 0.000 0.444 11 D N 0.471 120.893 120.400 0.037 0.000 2.240 11 D HA -0.061 4.575 4.640 -0.006 0.000 0.206 11 D C -0.164 176.153 176.300 0.029 0.000 0.963 11 D CA 0.579 54.599 54.000 0.034 0.000 0.863 11 D CB 0.237 41.056 40.800 0.033 0.000 0.973 11 D HN 0.356 nan 8.370 nan 0.000 0.501 12 E N 0.553 120.770 120.200 0.028 0.000 2.105 12 E HA 0.297 4.644 4.350 -0.006 0.000 0.285 12 E C 1.060 177.672 176.600 0.021 0.000 1.055 12 E CA 0.172 56.586 56.400 0.022 0.000 0.843 12 E CB 1.157 30.870 29.700 0.022 0.000 1.067 12 E HN 0.387 nan 8.360 nan 0.000 0.398 13 E N 5.761 125.970 120.200 0.016 0.000 2.130 13 E HA -0.183 4.164 4.350 -0.006 0.000 0.196 13 E C -0.584 176.022 176.600 0.010 0.000 0.998 13 E CA 1.490 57.897 56.400 0.012 0.000 0.806 13 E CB -1.664 28.040 29.700 0.006 0.000 0.738 13 E HN 0.447 nan 8.360 nan 0.000 0.459 14 P HA -0.094 nan 4.420 nan 0.000 0.216 14 P C 1.742 179.053 177.300 0.019 0.000 1.153 14 P CA 1.605 64.710 63.100 0.007 0.000 0.848 14 P CB -0.159 31.542 31.700 0.002 0.000 0.787 15 V N 0.631 120.560 119.914 0.024 0.000 2.490 15 V HA -0.185 3.932 4.120 -0.006 0.000 0.250 15 V C 2.832 178.958 176.094 0.052 0.000 1.061 15 V CA 1.490 63.812 62.300 0.038 0.000 1.064 15 V CB -1.224 30.625 31.823 0.043 0.000 0.670 15 V HN 0.051 nan 8.190 nan 0.000 0.461 16 R N 0.893 121.416 120.500 0.039 0.000 2.075 16 R HA -0.179 4.158 4.340 -0.006 0.000 0.230 16 R C 2.721 179.046 176.300 0.041 0.000 1.140 16 R CA 2.211 58.331 56.100 0.034 0.000 0.928 16 R CB -0.636 29.675 30.300 0.018 0.000 0.834 16 R HN 0.563 nan 8.270 nan 0.000 0.429 17 K N 0.780 121.202 120.400 0.037 0.000 2.103 17 K HA -0.149 4.168 4.320 -0.006 0.000 0.207 17 K C 1.997 178.664 176.600 0.112 0.000 1.048 17 K CA 1.942 58.260 56.287 0.053 0.000 0.930 17 K CB -1.031 31.479 32.500 0.018 0.000 0.716 17 K HN 0.287 nan 8.250 nan 0.000 0.444 18 S N 0.170 115.929 115.700 0.097 0.000 2.354 18 S HA -0.137 4.330 4.470 -0.006 0.000 0.219 18 S C 2.038 176.729 174.600 0.152 0.000 1.035 18 S CA 1.524 59.804 58.200 0.133 0.000 1.037 18 S CB -0.382 62.864 63.200 0.077 0.000 0.956 18 S HN 0.545 nan 8.310 nan 0.000 0.428 19 L N 1.201 122.494 121.223 0.118 0.000 1.989 19 L HA -0.098 4.238 4.340 -0.006 0.000 0.211 19 L C 2.779 179.695 176.870 0.076 0.000 1.071 19 L CA 1.842 56.753 54.840 0.117 0.000 0.749 19 L CB -0.845 41.291 42.059 0.129 0.000 0.890 19 L HN 0.491 nan 8.230 nan 0.000 0.431 20 A N -0.500 122.359 122.820 0.064 0.000 1.917 20 A HA -0.327 3.989 4.320 -0.006 0.000 0.219 20 A C 2.148 179.784 177.584 0.087 0.000 1.182 20 A CA 2.084 54.147 52.037 0.043 0.000 0.633 20 A CB -1.151 17.865 19.000 0.026 0.000 0.819 20 A HN 0.612 nan 8.150 nan 0.000 0.448 21 F N 0.032 119.986 119.950 0.007 0.000 2.102 21 F HA -0.189 4.335 4.527 -0.005 0.000 0.298 21 F C 2.231 178.048 175.800 0.029 0.000 1.105 21 F CA 2.101 60.108 58.000 0.011 0.000 1.239 21 F CB -0.353 38.651 39.000 0.005 0.000 0.991 21 F HN 0.263 nan 8.300 nan 0.000 0.474 22 M N 0.362 119.830 119.600 -0.220 0.000 2.080 22 M HA -0.208 4.268 4.480 -0.006 0.000 0.260 22 M C 2.140 178.350 176.300 -0.151 0.000 1.068 22 M CA 1.901 57.037 55.300 -0.274 0.000 1.109 22 M CB -0.927 31.642 32.600 -0.051 0.000 1.342 22 M HN 0.348 nan 8.290 nan 0.000 0.405 23 L N -0.757 120.454 121.223 -0.019 0.000 2.083 23 L HA -0.202 4.134 4.340 -0.006 0.000 0.209 23 L C 2.288 179.248 176.870 0.151 0.000 1.083 23 L CA 1.577 56.500 54.840 0.138 0.000 0.752 23 L CB -1.249 40.819 42.059 0.014 0.000 0.899 23 L HN 0.312 nan 8.230 nan 0.000 0.433 24 T N -0.409 114.145 114.554 0.001 0.000 2.701 24 T HA -0.220 4.126 4.350 -0.006 0.000 0.263 24 T C 1.881 176.526 174.700 -0.092 0.000 1.040 24 T CA 1.230 63.322 62.100 -0.013 0.000 1.147 24 T CB -0.186 68.691 68.868 0.015 0.000 0.865 24 T HN 0.233 nan 8.240 nan 0.000 0.426 25 M N 1.252 120.705 119.600 -0.245 0.000 2.346 25 M HA -0.080 4.396 4.480 -0.006 0.000 0.263 25 M C 1.270 177.461 176.300 -0.183 0.000 1.064 25 M CA 1.243 56.377 55.300 -0.275 0.000 1.083 25 M CB -0.149 32.115 32.600 -0.560 0.000 1.399 25 M HN 0.082 nan 8.290 nan 0.000 0.435 26 N N -0.070 118.537 118.700 -0.155 0.000 2.313 26 N HA 0.086 4.823 4.740 -0.006 0.000 0.207 26 N C 0.808 176.139 175.510 -0.300 0.000 1.141 26 N CA 0.895 53.843 53.050 -0.171 0.000 0.830 26 N CB 0.444 38.873 38.487 -0.096 0.000 1.008 26 N HN 0.600 nan 8.380 nan 0.000 0.481 27 G N 0.283 108.949 108.800 -0.222 0.000 2.176 27 G HA2 -0.270 3.687 3.960 -0.006 0.000 0.253 27 G HA3 -0.270 3.687 3.960 -0.006 0.000 0.253 27 G C 0.089 174.832 174.900 -0.262 0.000 0.979 27 G CA -0.214 44.736 45.100 -0.251 0.000 0.641 27 G HN 0.301 nan 8.290 nan 0.000 0.530 28 F N 0.868 120.740 119.950 -0.131 0.000 2.368 28 F HA 0.620 5.143 4.527 -0.008 0.000 0.315 28 F C 0.969 176.665 175.800 -0.173 0.000 1.145 28 F CA -0.220 57.671 58.000 -0.181 0.000 1.095 28 F CB 1.303 40.197 39.000 -0.177 0.000 1.286 28 F HN 0.215 nan 8.300 nan 0.000 0.530 29 A N 1.986 124.820 122.820 0.024 0.000 2.273 29 A HA 0.639 4.956 4.320 -0.006 0.000 0.320 29 A C -0.808 176.713 177.584 -0.106 0.000 1.358 29 A CA -0.497 51.505 52.037 -0.059 0.000 0.910 29 A CB -0.183 18.757 19.000 -0.101 0.000 1.159 29 A HN 0.479 nan 8.150 nan 0.000 0.526 30 V N 1.661 121.529 119.914 -0.077 0.000 3.096 30 V HA 0.721 4.838 4.120 -0.006 0.000 0.319 30 V C 0.060 176.088 176.094 -0.111 0.000 1.082 30 V CA -0.797 61.433 62.300 -0.117 0.000 1.022 30 V CB 1.826 33.604 31.823 -0.075 0.000 1.103 30 V HN 0.896 nan 8.190 nan 0.000 0.455 31 K N 1.785 122.105 120.400 -0.134 0.000 2.589 31 K HA 0.517 4.833 4.320 -0.006 0.000 0.253 31 K C -1.266 175.183 176.600 -0.253 0.000 0.974 31 K CA -0.414 55.791 56.287 -0.135 0.000 0.835 31 K CB 1.497 34.021 32.500 0.040 0.000 1.272 31 K HN 0.679 nan 8.250 nan 0.000 0.444 32 M N 3.478 122.883 119.600 -0.325 0.000 2.342 32 M HA 0.325 4.801 4.480 -0.006 0.000 0.332 32 M C -0.552 175.385 176.300 -0.605 0.000 1.166 32 M CA -0.496 54.607 55.300 -0.328 0.000 1.086 32 M CB 1.205 33.709 32.600 -0.159 0.000 1.541 32 M HN 0.576 nan 8.290 nan 0.000 0.462 33 H N 2.126 121.187 119.070 -0.015 0.000 2.840 33 H HA 0.134 4.689 4.556 -0.003 0.000 0.340 33 H C 0.224 175.560 175.328 0.014 0.000 1.004 33 H CA -0.326 55.727 56.048 0.007 0.000 1.288 33 H CB 1.426 31.222 29.762 0.057 0.000 1.607 33 H HN 0.705 nan 8.280 nan 0.000 0.522 34 Q N 1.591 121.458 119.800 0.113 0.000 2.368 34 Q HA -0.055 4.281 4.340 -0.006 0.000 0.210 34 Q C -0.120 175.930 176.000 0.083 0.000 0.982 34 Q CA 0.990 56.837 55.803 0.073 0.000 0.884 34 Q CB 0.302 29.072 28.738 0.053 0.000 0.933 34 Q HN 0.503 nan 8.270 nan 0.000 0.460 35 S N -2.954 112.818 115.700 0.120 0.000 2.627 35 S HA 0.619 5.085 4.470 -0.006 0.000 0.268 35 S C 0.226 174.905 174.600 0.131 0.000 1.130 35 S CA -0.511 57.750 58.200 0.101 0.000 0.819 35 S CB 0.823 64.069 63.200 0.077 0.000 1.100 35 S HN 0.105 nan 8.310 nan 0.000 0.465 36 A N 1.151 124.036 122.820 0.109 0.000 1.858 36 A HA -0.022 4.294 4.320 -0.006 0.000 0.216 36 A C 1.820 179.484 177.584 0.134 0.000 1.190 36 A CA 1.730 53.848 52.037 0.135 0.000 0.617 36 A CB -1.270 17.788 19.000 0.097 0.000 0.827 36 A HN 0.907 nan 8.150 nan 0.000 0.443 37 E N -0.096 120.154 120.200 0.084 0.000 2.160 37 E HA -0.179 4.168 4.350 -0.006 0.000 0.195 37 E C 2.159 178.790 176.600 0.052 0.000 0.991 37 E CA 1.009 57.441 56.400 0.053 0.000 0.810 37 E CB -0.309 29.415 29.700 0.040 0.000 0.742 37 E HN 0.640 nan 8.360 nan 0.000 0.466 38 A N 0.998 123.870 122.820 0.087 0.000 1.930 38 A HA -0.110 4.206 4.320 -0.006 0.000 0.215 38 A C 1.886 179.528 177.584 0.096 0.000 1.176 38 A CA 0.605 52.700 52.037 0.097 0.000 0.632 38 A CB -0.464 18.613 19.000 0.128 0.000 0.819 38 A HN 0.245 nan 8.150 nan 0.000 0.445 39 F N 0.534 120.440 119.950 -0.075 0.000 2.060 39 F HA -0.094 4.427 4.527 -0.009 0.000 0.295 39 F C 1.938 177.676 175.800 -0.103 0.000 1.120 39 F CA 1.418 59.278 58.000 -0.232 0.000 1.205 39 F CB -0.741 38.080 39.000 -0.299 0.000 0.986 39 F HN 0.143 nan 8.300 nan 0.000 0.470 40 L N 0.037 121.115 121.223 -0.242 0.000 2.054 40 L HA -0.390 3.947 4.340 -0.006 0.000 0.220 40 L C 2.671 179.384 176.870 -0.263 0.000 1.081 40 L CA 1.662 56.341 54.840 -0.267 0.000 0.780 40 L CB -1.050 40.956 42.059 -0.089 0.000 0.893 40 L HN 0.362 nan 8.230 nan 0.000 0.438 41 A N -0.543 122.192 122.820 -0.141 0.000 1.859 41 A HA -0.323 3.993 4.320 -0.006 0.000 0.217 41 A C 2.075 179.595 177.584 -0.107 0.000 1.198 41 A CA 2.140 54.128 52.037 -0.082 0.000 0.629 41 A CB -1.024 17.976 19.000 -0.001 0.000 0.830 41 A HN 0.489 nan 8.150 nan 0.000 0.446 42 F N 0.810 120.591 119.950 -0.280 0.000 2.407 42 F HA 0.148 4.676 4.527 0.003 0.000 0.299 42 F C 2.356 177.902 175.800 -0.423 0.000 1.097 42 F CA 0.469 58.304 58.000 -0.275 0.000 1.422 42 F CB -0.348 38.547 39.000 -0.175 0.000 1.067 42 F HN 0.267 nan 8.300 nan 0.000 0.539 43 A N 1.306 123.668 122.820 -0.764 0.000 1.903 43 A HA -0.203 4.113 4.320 -0.006 0.000 0.219 43 A C -0.094 177.174 177.584 -0.526 0.000 1.191 43 A CA 2.103 53.650 52.037 -0.816 0.000 0.638 43 A CB -2.171 16.367 19.000 -0.769 0.000 0.823 43 A HN 0.355 nan 8.150 nan 0.000 0.451 44 P HA -0.086 nan 4.420 nan 0.000 0.226 44 P C 0.562 177.689 177.300 -0.288 0.000 1.146 44 P CA 1.244 64.182 63.100 -0.269 0.000 0.773 44 P CB 0.014 31.595 31.700 -0.199 0.000 0.772 45 D N -1.389 118.740 120.400 -0.453 0.000 2.277 45 D HA 0.011 4.648 4.640 -0.006 0.000 0.209 45 D C 0.452 176.507 176.300 -0.410 0.000 0.970 45 D CA 0.353 54.092 54.000 -0.435 0.000 0.874 45 D CB 0.153 40.626 40.800 -0.545 0.000 0.982 45 D HN -0.048 nan 8.370 nan 0.000 0.504 46 V N 1.299 120.893 119.914 -0.533 0.000 2.752 46 V HA 0.191 4.307 4.120 -0.006 0.000 0.306 46 V C 0.855 176.914 176.094 -0.058 0.000 1.099 46 V CA 0.691 62.848 62.300 -0.239 0.000 1.240 46 V CB 0.163 31.895 31.823 -0.152 0.000 0.887 46 V HN 0.312 nan 8.190 nan 0.000 0.499 47 R N 3.423 123.958 120.500 0.058 0.000 2.810 47 R HA 0.524 4.860 4.340 -0.006 0.000 0.280 47 R C -0.012 176.360 176.300 0.120 0.000 1.517 47 R CA -0.289 55.850 56.100 0.065 0.000 1.063 47 R CB 0.221 nan 30.300 nan 0.000 1.275 47 R HN 0.889 nan 8.270 nan 0.000 0.464 48 N N -0.007 118.769 118.700 0.126 0.000 2.917 48 N HA -0.091 4.646 4.740 -0.006 0.000 0.252 48 N C -0.223 175.421 175.510 0.224 0.000 1.097 48 N CA 1.252 54.392 53.050 0.149 0.000 0.669 48 N CB -0.924 37.649 38.487 0.142 0.000 0.957 48 N HN 1.514 nan 8.380 nan 0.000 0.566 49 G N -0.852 108.088 108.800 0.233 0.000 2.753 49 G HA2 0.585 4.542 3.960 -0.006 0.000 0.297 49 G HA3 0.585 4.542 3.960 -0.006 0.000 0.297 49 G C -0.390 174.664 174.900 0.257 0.000 1.430 49 G CA -0.445 44.829 45.100 0.290 0.000 1.040 49 G HN 0.138 nan 8.290 nan 0.000 0.530 50 V N 1.486 121.519 119.914 0.198 0.000 2.716 50 V HA 0.659 4.775 4.120 -0.006 0.000 0.304 50 V C -0.207 175.949 176.094 0.104 0.000 1.053 50 V CA -0.765 61.599 62.300 0.106 0.000 0.984 50 V CB 1.666 33.531 31.823 0.069 0.000 1.021 50 V HN 0.733 nan 8.190 nan 0.000 0.467 51 L N 4.303 125.556 121.223 0.051 0.000 2.349 51 L HA 0.701 5.038 4.340 -0.006 0.000 0.278 51 L C -0.631 176.194 176.870 -0.076 0.000 0.996 51 L CA 0.053 54.889 54.840 -0.006 0.000 0.825 51 L CB 1.743 43.802 42.059 0.000 0.000 1.243 51 L HN 0.416 nan 8.230 nan 0.000 0.412 52 V N 3.828 123.675 119.914 -0.111 0.000 2.547 52 V HA 0.735 4.851 4.120 -0.006 0.000 0.299 52 V C -0.102 175.927 176.094 -0.107 0.000 1.040 52 V CA -0.310 61.917 62.300 -0.122 0.000 0.913 52 V CB 1.814 33.546 31.823 -0.151 0.000 0.992 52 V HN 0.880 nan 8.190 nan 0.000 0.449 53 T N 2.724 117.230 114.554 -0.080 0.000 3.071 53 T HA 0.255 4.601 4.350 -0.006 0.000 0.311 53 T C -0.854 173.836 174.700 -0.016 0.000 1.042 53 T CA -0.564 61.507 62.100 -0.049 0.000 1.028 53 T CB 1.512 70.360 68.868 -0.034 0.000 1.068 53 T HN 0.910 nan 8.240 nan 0.000 0.451 54 D N 2.237 122.641 120.400 0.007 0.000 2.372 54 D HA 0.268 4.904 4.640 -0.006 0.000 0.243 54 D C 0.982 177.303 176.300 0.034 0.000 1.121 54 D CA -0.310 53.710 54.000 0.033 0.000 0.898 54 D CB 0.737 41.566 40.800 0.048 0.000 1.202 54 D HN 0.329 nan 8.370 nan 0.000 0.428 55 L N 2.367 123.616 121.223 0.045 0.000 1.932 55 L HA 0.090 4.426 4.340 -0.006 0.000 0.213 55 L C 0.858 177.753 176.870 0.041 0.000 1.108 55 L CA 0.401 55.267 54.840 0.043 0.000 0.778 55 L CB -0.243 41.846 42.059 0.051 0.000 0.891 55 L HN 0.444 nan 8.230 nan 0.000 0.436 56 R N 1.283 121.810 120.500 0.043 0.000 2.513 56 R HA 0.074 4.411 4.340 -0.006 0.000 0.333 56 R C -0.737 175.585 176.300 0.037 0.000 0.925 56 R CA 0.681 56.804 56.100 0.039 0.000 1.072 56 R CB -0.232 30.092 30.300 0.040 0.000 0.914 56 R HN 0.319 nan 8.270 nan 0.000 0.408 57 M N 3.541 123.161 119.600 0.033 0.000 2.593 57 M HA 0.303 4.779 4.480 -0.006 0.000 0.290 57 M C -1.443 174.874 176.300 0.029 0.000 1.244 57 M CA -2.080 53.239 55.300 0.032 0.000 0.857 57 M CB 2.273 34.894 32.600 0.035 0.000 1.738 57 M HN 0.341 nan 8.290 nan 0.000 0.461 58 P HA -0.089 nan 4.420 nan 0.000 0.210 58 P C 0.336 177.650 177.300 0.023 0.000 1.192 58 P CA 1.518 64.632 63.100 0.023 0.000 0.913 58 P CB 0.158 31.871 31.700 0.022 0.000 0.774 59 D N -0.205 120.210 120.400 0.025 0.000 2.083 59 D HA -0.003 4.633 4.640 -0.006 0.000 0.199 59 D C 1.268 177.583 176.300 0.025 0.000 0.980 59 D CA 0.970 54.984 54.000 0.024 0.000 0.851 59 D CB -0.353 40.462 40.800 0.026 0.000 0.997 59 D HN 0.164 nan 8.370 nan 0.000 0.449 60 M N 0.622 120.240 119.600 0.031 0.000 2.294 60 M HA 0.211 4.687 4.480 -0.006 0.000 0.335 60 M C -0.272 176.049 176.300 0.035 0.000 1.079 60 M CA -0.276 55.044 55.300 0.032 0.000 0.982 60 M CB 1.888 34.510 32.600 0.037 0.000 1.651 60 M HN -0.122 nan 8.290 nan 0.000 0.437 61 S N 2.509 118.228 115.700 0.032 0.000 2.617 61 S HA 0.432 4.898 4.470 -0.006 0.000 0.269 61 S C 1.228 175.849 174.600 0.036 0.000 1.292 61 S CA 0.118 58.337 58.200 0.032 0.000 1.010 61 S CB 1.277 64.494 63.200 0.027 0.000 0.944 61 S HN 0.910 nan 8.310 nan 0.000 0.536 62 G N 1.876 110.697 108.800 0.035 0.000 2.418 62 G HA2 -0.140 3.817 3.960 -0.006 0.000 0.217 62 G HA3 -0.140 3.817 3.960 -0.006 0.000 0.217 62 G C 1.322 176.242 174.900 0.034 0.000 1.158 62 G CA 1.079 46.200 45.100 0.035 0.000 0.771 62 G HN 0.606 nan 8.290 nan 0.000 0.545 63 V N 0.946 120.878 119.914 0.029 0.000 2.237 63 V HA -0.214 3.903 4.120 -0.006 0.000 0.245 63 V C 2.673 178.782 176.094 0.026 0.000 1.046 63 V CA 2.384 64.699 62.300 0.025 0.000 1.007 63 V CB -0.775 31.059 31.823 0.019 0.000 0.638 63 V HN 0.480 nan 8.190 nan 0.000 0.445 64 E N -0.001 120.215 120.200 0.026 0.000 2.130 64 E HA -0.281 4.065 4.350 -0.006 0.000 0.196 64 E C 2.106 178.725 176.600 0.032 0.000 0.998 64 E CA 1.555 57.970 56.400 0.025 0.000 0.806 64 E CB -0.322 29.392 29.700 0.023 0.000 0.738 64 E HN 0.456 nan 8.360 nan 0.000 0.459 65 L N 0.762 122.011 121.223 0.044 0.000 2.141 65 L HA -0.129 4.207 4.340 -0.006 0.000 0.209 65 L C 1.869 178.777 176.870 0.064 0.000 1.094 65 L CA 1.471 56.349 54.840 0.063 0.000 0.763 65 L CB -0.126 41.986 42.059 0.087 0.000 0.908 65 L HN 0.090 nan 8.230 nan 0.000 0.437 66 L N -1.127 120.127 121.223 0.051 0.000 2.095 66 L HA -0.077 4.259 4.340 -0.006 0.000 0.204 66 L C 2.735 179.624 176.870 0.031 0.000 1.080 66 L CA 0.901 55.769 54.840 0.046 0.000 0.759 66 L CB -0.440 41.641 42.059 0.037 0.000 0.914 66 L HN 0.168 nan 8.230 nan 0.000 0.439 67 R N 0.120 120.635 120.500 0.024 0.000 2.073 67 R HA -0.142 4.194 4.340 -0.006 0.000 0.234 67 R C 2.020 178.327 176.300 0.011 0.000 1.134 67 R CA 1.665 57.774 56.100 0.015 0.000 0.952 67 R CB -0.414 29.893 30.300 0.012 0.000 0.850 67 R HN 0.295 nan 8.270 nan 0.000 0.433 68 N N 0.476 119.183 118.700 0.012 0.000 2.348 68 N HA -0.112 4.625 4.740 -0.006 0.000 0.185 68 N C 1.449 176.955 175.510 -0.007 0.000 1.019 68 N CA 0.927 53.978 53.050 0.002 0.000 0.880 68 N CB -0.005 38.484 38.487 0.004 0.000 0.965 68 N HN 0.178 nan 8.380 nan 0.000 0.437 69 L N -1.226 120.000 121.223 0.005 0.000 2.270 69 L HA 0.148 4.484 4.340 -0.006 0.000 0.210 69 L C 2.272 179.140 176.870 -0.004 0.000 1.104 69 L CA 0.564 55.402 54.840 -0.004 0.000 0.804 69 L CB -0.420 41.656 42.059 0.028 0.000 0.937 69 L HN 0.167 nan 8.230 nan 0.000 0.450 70 G N 0.017 108.819 108.800 0.004 0.000 2.434 70 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.214 70 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.214 70 G C 1.074 175.971 174.900 -0.006 0.000 1.202 70 G CA 0.807 45.908 45.100 0.002 0.000 0.788 70 G HN 0.269 nan 8.290 nan 0.000 0.539 71 D N 0.699 121.094 120.400 -0.008 0.000 2.191 71 D HA -0.118 4.518 4.640 -0.006 0.000 0.195 71 D C 2.250 178.538 176.300 -0.019 0.000 1.003 71 D CA 0.746 54.738 54.000 -0.012 0.000 0.867 71 D CB -0.269 40.523 40.800 -0.013 0.000 0.926 71 D HN 0.334 nan 8.370 nan 0.000 0.450 72 L N -0.890 120.317 121.223 -0.026 0.000 2.611 72 L HA 0.112 4.448 4.340 -0.006 0.000 0.229 72 L C 1.307 178.158 176.870 -0.033 0.000 1.137 72 L CA 0.227 55.045 54.840 -0.036 0.000 0.901 72 L CB -0.652 41.374 42.059 -0.055 0.000 1.098 72 L HN 0.053 nan 8.230 nan 0.000 0.456 73 K N 1.036 121.424 120.400 -0.021 0.000 3.071 73 K HA -0.213 4.103 4.320 -0.006 0.000 0.262 73 K C -0.067 176.522 176.600 -0.017 0.000 0.977 73 K CA 1.503 57.781 56.287 -0.015 0.000 0.721 73 K CB -3.208 29.284 32.500 -0.014 0.000 1.293 73 K HN 0.503 nan 8.250 nan 0.000 0.475 74 I N -0.138 120.420 120.570 -0.020 0.000 2.395 74 I HA 0.348 4.514 4.170 -0.006 0.000 0.289 74 I C 1.152 177.270 176.117 0.002 0.000 1.023 74 I CA 0.003 61.289 61.300 -0.022 0.000 1.350 74 I CB 1.624 39.597 38.000 -0.045 0.000 1.409 74 I HN 0.500 nan 8.210 nan 0.000 0.507 75 N N 8.101 126.806 118.700 0.008 0.000 2.602 75 N HA 0.580 5.316 4.740 -0.006 0.000 0.238 75 N C -0.422 175.114 175.510 0.044 0.000 1.084 75 N CA -0.276 52.791 53.050 0.028 0.000 0.952 75 N CB 0.135 38.637 38.487 0.025 0.000 1.244 75 N HN 0.582 nan 8.380 nan 0.000 0.512 76 I N 1.989 122.593 120.570 0.057 0.000 2.521 76 I HA 0.265 4.431 4.170 -0.006 0.000 0.277 76 I C -2.498 173.653 176.117 0.057 0.000 1.054 76 I CA -1.888 59.462 61.300 0.084 0.000 1.117 76 I CB 2.303 40.389 38.000 0.142 0.000 1.217 76 I HN 0.266 nan 8.210 nan 0.000 0.469 77 P HA -0.039 nan 4.420 nan 0.000 0.261 77 P C -0.841 176.430 177.300 -0.048 0.000 1.165 77 P CA 0.582 63.644 63.100 -0.065 0.000 0.759 77 P CB 0.416 32.037 31.700 -0.132 0.000 0.772 78 S N 3.434 119.096 115.700 -0.063 0.000 2.756 78 S HA 0.415 4.881 4.470 -0.006 0.000 0.303 78 S C -0.267 174.299 174.600 -0.056 0.000 1.135 78 S CA -0.605 57.572 58.200 -0.039 0.000 1.066 78 S CB 0.547 63.748 63.200 0.003 0.000 1.008 78 S HN 0.187 nan 8.310 nan 0.000 0.482 79 I N 2.809 123.333 120.570 -0.077 0.000 2.472 79 I HA 0.410 4.577 4.170 -0.006 0.000 0.290 79 I C 0.096 176.174 176.117 -0.065 0.000 1.016 79 I CA -0.797 60.451 61.300 -0.086 0.000 1.348 79 I CB 1.063 38.979 38.000 -0.140 0.000 1.417 79 I HN 0.278 nan 8.210 nan 0.000 0.521 80 V N 7.296 127.191 119.914 -0.031 0.000 2.448 80 V HA 0.407 4.524 4.120 -0.006 0.000 0.295 80 V C 0.066 176.153 176.094 -0.011 0.000 1.025 80 V CA -0.600 61.698 62.300 -0.004 0.000 0.859 80 V CB 2.038 33.887 31.823 0.042 0.000 0.988 80 V HN 0.443 nan 8.190 nan 0.000 0.431 81 I N 5.403 125.959 120.570 -0.023 0.000 2.325 81 I HA 0.351 4.517 4.170 -0.006 0.000 0.291 81 I C 0.862 177.019 176.117 0.066 0.000 1.019 81 I CA 0.313 61.606 61.300 -0.011 0.000 1.302 81 I CB 1.729 39.727 38.000 -0.002 0.000 1.401 81 I HN 0.787 nan 8.210 nan 0.000 0.485 82 T N 2.558 117.174 114.554 0.103 0.000 2.923 82 T HA 0.708 5.055 4.350 -0.006 0.000 0.281 82 T C 0.282 175.062 174.700 0.132 0.000 0.995 82 T CA -0.777 61.397 62.100 0.123 0.000 0.985 82 T CB 1.574 70.541 68.868 0.166 0.000 1.114 82 T HN 0.576 nan 8.240 nan 0.000 0.548 83 G N -0.390 108.480 108.800 0.117 0.000 2.451 83 G HA2 0.344 4.301 3.960 -0.006 0.000 0.303 83 G HA3 0.344 4.301 3.960 -0.006 0.000 0.303 83 G C -0.294 174.693 174.900 0.144 0.000 1.166 83 G CA -0.600 44.577 45.100 0.127 0.000 0.884 83 G HN 0.950 nan 8.290 nan 0.000 0.514 84 H N 0.306 119.415 119.070 0.065 0.000 3.125 84 H HA 0.086 4.638 4.556 -0.006 0.000 0.310 84 H C 1.518 176.879 175.328 0.055 0.000 0.980 84 H CA 1.671 57.754 56.048 0.059 0.000 1.422 84 H CB 0.238 30.023 29.762 0.039 0.000 1.432 84 H HN 0.981 nan 8.280 nan 0.000 0.577 85 G N 4.979 113.664 108.800 -0.193 0.000 2.341 85 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.292 85 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.292 85 G C -0.049 174.855 174.900 0.008 0.000 1.021 85 G CA 0.708 45.761 45.100 -0.079 0.000 0.905 85 G HN 0.765 nan 8.290 nan 0.000 0.508 86 D N -0.492 119.921 120.400 0.021 0.000 2.479 86 D HA 0.509 5.145 4.640 -0.006 0.000 0.247 86 D C 1.433 177.742 176.300 0.015 0.000 1.119 86 D CA -0.377 53.642 54.000 0.031 0.000 0.922 86 D CB 0.989 41.821 40.800 0.053 0.000 1.014 86 D HN -0.017 nan 8.370 nan 0.000 0.510 87 V N 4.523 124.433 119.914 -0.007 0.000 2.302 87 V HA -0.034 4.082 4.120 -0.006 0.000 0.243 87 V C -0.750 175.319 176.094 -0.043 0.000 1.036 87 V CA 1.039 63.319 62.300 -0.035 0.000 1.020 87 V CB -1.134 30.664 31.823 -0.040 0.000 0.657 87 V HN 0.437 nan 8.190 nan 0.000 0.453 88 P HA -0.177 nan 4.420 nan 0.000 0.216 88 P C 2.005 179.292 177.300 -0.021 0.000 1.153 88 P CA 1.677 64.763 63.100 -0.024 0.000 0.858 88 P CB -0.124 31.569 31.700 -0.011 0.000 0.789 89 M N -1.143 118.453 119.600 -0.007 0.000 2.067 89 M HA -0.111 4.365 4.480 -0.006 0.000 0.260 89 M C 2.237 178.535 176.300 -0.003 0.000 1.069 89 M CA 2.093 57.395 55.300 0.004 0.000 1.117 89 M CB -1.680 30.933 32.600 0.022 0.000 1.334 89 M HN -0.092 nan 8.290 nan 0.000 0.407 90 A N 0.327 123.139 122.820 -0.012 0.000 1.917 90 A HA -0.124 4.192 4.320 -0.006 0.000 0.219 90 A C 2.420 179.942 177.584 -0.104 0.000 1.182 90 A CA 2.075 54.087 52.037 -0.042 0.000 0.633 90 A CB -1.129 17.806 19.000 -0.109 0.000 0.819 90 A HN 0.307 nan 8.150 nan 0.000 0.448 91 V N -0.262 119.584 119.914 -0.113 0.000 2.261 91 V HA -0.271 3.845 4.120 -0.006 0.000 0.246 91 V C 2.457 178.516 176.094 -0.059 0.000 1.047 91 V CA 2.300 64.536 62.300 -0.106 0.000 1.015 91 V CB -0.744 31.027 31.823 -0.087 0.000 0.642 91 V HN 0.738 nan 8.190 nan 0.000 0.446 92 E N -0.378 119.800 120.200 -0.037 0.000 2.333 92 E HA -0.228 4.119 4.350 -0.006 0.000 0.200 92 E C 2.060 178.655 176.600 -0.009 0.000 1.010 92 E CA 1.108 57.498 56.400 -0.018 0.000 0.841 92 E CB -0.125 29.570 29.700 -0.009 0.000 0.757 92 E HN 0.621 nan 8.360 nan 0.000 0.508 93 A N -0.069 122.746 122.820 -0.008 0.000 2.021 93 A HA -0.049 4.267 4.320 -0.006 0.000 0.216 93 A C 1.942 179.530 177.584 0.005 0.000 1.163 93 A CA 0.490 52.532 52.037 0.008 0.000 0.676 93 A CB 0.008 19.023 19.000 0.026 0.000 0.818 93 A HN 0.173 nan 8.150 nan 0.000 0.453 94 M N -0.305 119.288 119.600 -0.012 0.000 2.236 94 M HA 0.024 4.500 4.480 -0.006 0.000 0.266 94 M C 1.906 178.202 176.300 -0.006 0.000 1.070 94 M CA 1.315 56.609 55.300 -0.010 0.000 1.137 94 M CB -1.120 31.456 32.600 -0.039 0.000 1.378 94 M HN 0.436 nan 8.290 nan 0.000 0.426 95 K N 0.290 120.683 120.400 -0.013 0.000 2.283 95 K HA 0.032 4.348 4.320 -0.006 0.000 0.202 95 K C 1.460 178.061 176.600 0.001 0.000 1.048 95 K CA 1.021 57.303 56.287 -0.008 0.000 0.948 95 K CB 0.148 32.641 32.500 -0.013 0.000 0.742 95 K HN 0.244 nan 8.250 nan 0.000 0.458 96 A N -0.450 122.373 122.820 0.005 0.000 2.308 96 A HA 0.284 4.600 4.320 -0.006 0.000 0.217 96 A C 1.056 178.650 177.584 0.016 0.000 1.216 96 A CA 0.568 52.611 52.037 0.010 0.000 0.864 96 A CB 0.184 19.191 19.000 0.012 0.000 0.902 96 A HN 0.426 nan 8.150 nan 0.000 0.499 97 G N -1.969 106.841 108.800 0.017 0.000 2.192 97 G HA2 0.164 4.121 3.960 -0.006 0.000 0.193 97 G HA3 0.164 4.121 3.960 -0.006 0.000 0.193 97 G C 0.373 175.288 174.900 0.024 0.000 0.999 97 G CA -0.030 45.084 45.100 0.024 0.000 0.659 97 G HN 1.482 nan 8.290 nan 0.000 0.503 98 A N 0.421 123.253 122.820 0.020 0.000 2.454 98 A HA 0.675 4.991 4.320 -0.006 0.000 0.260 98 A C 1.661 179.253 177.584 0.013 0.000 1.106 98 A CA 0.614 52.659 52.037 0.014 0.000 0.780 98 A CB 0.781 19.797 19.000 0.026 0.000 1.044 98 A HN 0.972 nan 8.150 nan 0.000 0.498 99 V N 2.036 121.933 119.914 -0.028 0.000 2.295 99 V HA -0.072 4.045 4.120 -0.006 0.000 0.246 99 V C 0.884 176.980 176.094 0.004 0.000 1.049 99 V CA 2.425 64.691 62.300 -0.057 0.000 1.024 99 V CB -0.754 30.927 31.823 -0.237 0.000 0.648 99 V HN 0.989 nan 8.190 nan 0.000 0.447 100 D N -2.460 117.949 120.400 0.014 0.000 2.609 100 D HA 0.496 5.132 4.640 -0.006 0.000 0.239 100 D C -1.116 175.263 176.300 0.131 0.000 1.229 100 D CA -0.594 53.458 54.000 0.085 0.000 0.808 100 D CB 2.029 42.821 40.800 -0.013 0.000 1.448 100 D HN 0.109 nan 8.370 nan 0.000 0.433 101 F N 0.368 120.286 119.950 -0.054 0.000 2.561 101 F HA 0.822 5.345 4.527 -0.006 0.000 0.321 101 F C -1.207 174.557 175.800 -0.060 0.000 1.065 101 F CA -0.951 57.018 58.000 -0.052 0.000 0.934 101 F CB 1.278 40.259 39.000 -0.031 0.000 1.215 101 F HN 0.159 nan 8.300 nan 0.000 0.471 102 I N 2.175 122.492 120.570 -0.421 0.000 2.529 102 I HA 0.197 4.363 4.170 -0.006 0.000 0.284 102 I C -0.617 175.388 176.117 -0.187 0.000 1.088 102 I CA -0.539 60.456 61.300 -0.507 0.000 1.062 102 I CB 1.834 39.576 38.000 -0.430 0.000 1.218 102 I HN 0.780 nan 8.210 nan 0.000 0.442 103 E N 6.172 126.285 120.200 -0.146 0.000 2.404 103 E HA 0.223 4.569 4.350 -0.006 0.000 0.261 103 E C -0.650 176.048 176.600 0.162 0.000 1.074 103 E CA -0.215 56.229 56.400 0.074 0.000 0.917 103 E CB 1.073 30.822 29.700 0.081 0.000 0.965 103 E HN 0.420 nan 8.360 nan 0.000 0.433 104 K N 3.111 123.636 120.400 0.208 0.000 2.118 104 K HA 0.403 4.719 4.320 -0.006 0.000 0.254 104 K C -2.307 174.427 176.600 0.224 0.000 0.961 104 K CA -1.895 54.528 56.287 0.228 0.000 0.876 104 K CB 1.503 34.117 32.500 0.190 0.000 1.077 104 K HN 0.426 nan 8.250 nan 0.000 0.440 105 P HA 0.124 nan 4.420 nan 0.000 0.292 105 P C -0.902 176.374 177.300 -0.041 0.000 1.287 105 P CA -0.401 62.658 63.100 -0.068 0.000 0.800 105 P CB 0.484 32.111 31.700 -0.122 0.000 0.945 106 F N 1.146 121.099 119.950 0.005 0.000 2.266 106 F HA 0.748 5.271 4.527 -0.008 0.000 0.306 106 F C 0.362 176.156 175.800 -0.010 0.000 1.016 106 F CA -0.693 57.297 58.000 -0.016 0.000 1.127 106 F CB 0.021 38.996 39.000 -0.042 0.000 1.735 106 F HN 0.240 nan 8.300 nan 0.000 0.540 107 E N -1.039 119.335 120.200 0.290 0.000 2.388 107 E HA 0.178 4.524 4.350 -0.006 0.000 0.289 107 E C -0.903 175.821 176.600 0.207 0.000 0.944 107 E CA -0.588 55.902 56.400 0.150 0.000 0.792 107 E CB 1.055 30.796 29.700 0.067 0.000 1.239 107 E HN 0.574 nan 8.360 nan 0.000 0.412 108 D N 1.923 122.426 120.400 0.172 0.000 3.523 108 D HA -0.362 4.275 4.640 -0.006 0.000 0.258 108 D C 1.622 177.981 176.300 0.099 0.000 1.189 108 D CA 3.934 58.014 54.000 0.134 0.000 0.935 108 D CB -1.137 39.707 40.800 0.073 0.000 1.003 108 D HN 0.775 nan 8.370 nan 0.000 0.545 109 T N -0.911 113.685 114.554 0.069 0.000 2.721 109 T HA -0.179 4.167 4.350 -0.006 0.000 0.268 109 T C 2.137 176.858 174.700 0.036 0.000 1.038 109 T CA 1.607 63.736 62.100 0.048 0.000 1.145 109 T CB -0.808 68.079 68.868 0.032 0.000 0.858 109 T HN 0.108 nan 8.240 nan 0.000 0.459 110 V N 0.768 120.704 119.914 0.037 0.000 2.453 110 V HA 0.052 4.168 4.120 -0.006 0.000 0.247 110 V C 2.380 178.434 176.094 -0.067 0.000 1.048 110 V CA 1.146 63.441 62.300 -0.009 0.000 1.049 110 V CB -0.482 31.343 31.823 0.003 0.000 0.672 110 V HN 0.440 nan 8.190 nan 0.000 0.457 111 I N -0.424 120.100 120.570 -0.077 0.000 2.333 111 I HA -0.148 4.018 4.170 -0.006 0.000 0.246 111 I C 2.108 178.172 176.117 -0.089 0.000 1.106 111 I CA 1.402 62.590 61.300 -0.187 0.000 1.411 111 I CB 0.078 37.891 38.000 -0.312 0.000 1.082 111 I HN 0.186 nan 8.210 nan 0.000 0.420 112 I N 0.585 121.171 120.570 0.026 0.000 2.361 112 I HA -0.232 3.934 4.170 -0.006 0.000 0.251 112 I C 2.187 178.385 176.117 0.134 0.000 1.133 112 I CA 0.989 62.386 61.300 0.162 0.000 1.413 112 I CB -0.461 37.673 38.000 0.223 0.000 1.073 112 I HN 0.264 nan 8.210 nan 0.000 0.424 113 E N 1.036 121.268 120.200 0.053 0.000 2.122 113 E HA -0.049 4.298 4.350 -0.006 0.000 0.190 113 E C 2.372 178.975 176.600 0.004 0.000 0.977 113 E CA 1.169 57.592 56.400 0.038 0.000 0.820 113 E CB -0.138 29.571 29.700 0.016 0.000 0.770 113 E HN 0.464 nan 8.360 nan 0.000 0.462 114 A N 1.091 123.883 122.820 -0.047 0.000 2.015 114 A HA -0.068 4.248 4.320 -0.006 0.000 0.219 114 A C 2.202 179.735 177.584 -0.085 0.000 1.163 114 A CA 0.695 52.682 52.037 -0.085 0.000 0.646 114 A CB -0.437 18.472 19.000 -0.151 0.000 0.806 114 A HN 0.119 nan 8.150 nan 0.000 0.448 115 I N -0.926 119.602 120.570 -0.070 0.000 2.333 115 I HA -0.164 4.003 4.170 -0.006 0.000 0.246 115 I C 2.425 178.554 176.117 0.020 0.000 1.106 115 I CA 1.037 62.294 61.300 -0.072 0.000 1.411 115 I CB -0.272 37.619 38.000 -0.181 0.000 1.082 115 I HN 0.381 nan 8.210 nan 0.000 0.420 116 E N 0.618 120.879 120.200 0.102 0.000 2.077 116 E HA -0.226 4.120 4.350 -0.006 0.000 0.193 116 E C 2.326 178.945 176.600 0.031 0.000 0.989 116 E CA 0.998 57.475 56.400 0.128 0.000 0.800 116 E CB -0.030 29.759 29.700 0.148 0.000 0.746 116 E HN 0.362 nan 8.360 nan 0.000 0.452 117 R N 0.180 120.686 120.500 0.010 0.000 2.083 117 R HA -0.111 4.226 4.340 -0.006 0.000 0.237 117 R C 2.294 178.574 176.300 -0.033 0.000 1.137 117 R CA 1.233 57.337 56.100 0.005 0.000 0.951 117 R CB -0.278 30.021 30.300 -0.000 0.000 0.851 117 R HN 0.099 nan 8.270 nan 0.000 0.434 118 A N 0.732 123.477 122.820 -0.125 0.000 2.119 118 A HA -0.107 4.210 4.320 -0.006 0.000 0.217 118 A C 2.049 179.511 177.584 -0.202 0.000 1.153 118 A CA 1.479 53.360 52.037 -0.259 0.000 0.692 118 A CB -0.296 18.560 19.000 -0.240 0.000 0.799 118 A HN 0.436 nan 8.150 nan 0.000 0.458 119 S N -0.382 115.196 115.700 -0.204 0.000 2.522 119 S HA -0.036 4.431 4.470 -0.006 0.000 0.227 119 S C 1.183 175.656 174.600 -0.213 0.000 0.986 119 S CA 0.965 58.920 58.200 -0.409 0.000 0.929 119 S CB -0.272 62.444 63.200 -0.806 0.000 0.769 119 S HN 0.656 nan 8.310 nan 0.000 0.529 120 E N -0.150 120.029 120.200 -0.034 0.000 2.481 120 E HA 0.027 4.373 4.350 -0.006 0.000 0.195 120 E C 0.783 177.456 176.600 0.122 0.000 1.047 120 E CA 0.280 56.707 56.400 0.044 0.000 0.867 120 E CB -0.012 29.726 29.700 0.063 0.000 0.858 120 E HN 0.649 nan 8.360 nan 0.000 0.513 121 H N -0.424 118.602 119.070 -0.074 0.000 2.539 121 H HA 0.124 4.677 4.556 -0.006 0.000 0.267 121 H C 1.116 176.415 175.328 -0.048 0.000 0.982 121 H CA 0.231 56.250 56.048 -0.048 0.000 1.146 121 H CB 0.180 29.920 29.762 -0.036 0.000 1.382 121 H HN 0.052 nan 8.280 nan 0.000 0.577 122 L N -0.693 120.556 121.223 0.043 0.000 2.589 122 L HA 0.287 4.623 4.340 -0.006 0.000 0.146 122 L C 0.471 177.340 176.870 -0.002 0.000 1.557 122 L CA -0.214 54.628 54.840 0.003 0.000 3.084 122 L CB -0.084 41.944 42.059 -0.053 0.000 3.028 122 L HN 0.069 nan 8.230 nan 0.000 0.925 123 V N 0.000 119.909 119.914 -0.008 0.000 2.409 123 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 123 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 123 V CB 0.000 31.826 31.823 0.005 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556