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 3pyv_1_N DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 175.844 176.300 -0.761 0.000 0.893 2 R CA 0.000 55.852 56.100 -0.413 0.000 0.921 2 R CB 0.000 30.048 30.300 -0.421 0.000 0.687 3 H N 1.095 120.168 119.070 0.005 0.000 3.427 3 H HA -0.278 4.278 4.556 0.000 0.000 0.265 3 H C 0.809 176.141 175.328 0.006 0.000 1.033 3 H CA 1.649 57.700 56.048 0.006 0.000 1.207 3 H CB -1.144 28.621 29.762 0.006 0.000 1.286 3 H HN 0.469 nan 8.280 nan 0.000 0.320 4 L N 1.155 122.330 121.223 -0.079 0.000 2.353 4 L HA -0.119 4.221 4.340 0.000 0.000 0.220 4 L C 2.069 178.945 176.870 0.009 0.000 1.133 4 L CA 1.499 56.328 54.840 -0.019 0.000 0.798 4 L CB -0.254 41.774 42.059 -0.052 0.000 0.922 4 L HN -0.005 nan 8.230 nan 0.000 0.445 5 K N 0.592 120.998 120.400 0.010 0.000 2.397 5 K HA -0.215 4.105 4.320 0.000 0.000 0.202 5 K C 1.652 178.266 176.600 0.024 0.000 1.043 5 K CA 1.246 57.543 56.287 0.017 0.000 0.934 5 K CB -0.758 31.758 32.500 0.025 0.000 0.743 5 K HN 0.759 nan 8.250 nan 0.000 0.485 6 S N -1.247 114.475 115.700 0.036 0.000 2.106 6 S HA 0.347 4.817 4.470 0.000 0.000 0.185 6 S C 0.813 175.428 174.600 0.024 0.000 1.399 6 S CA -0.072 58.148 58.200 0.034 0.000 1.494 6 S CB -0.016 63.213 63.200 0.048 0.000 0.576 6 S HN 0.322 nan 8.310 nan 0.000 0.391 7 G N -0.606 108.211 108.800 0.027 0.000 2.433 7 G HA2 0.531 4.491 3.960 0.000 0.000 0.306 7 G HA3 0.531 4.491 3.960 0.000 0.000 0.306 7 G C -1.103 173.813 174.900 0.026 0.000 1.627 7 G CA -0.293 44.820 45.100 0.022 0.000 0.893 7 G HN 1.508 nan 8.290 nan 0.000 0.648 8 R N -0.214 120.301 120.500 0.025 0.000 0.973 8 R HA -0.049 4.291 4.340 0.000 0.000 0.431 8 R C -0.357 175.972 176.300 0.048 0.000 1.335 8 R CA 0.985 57.106 56.100 0.034 0.000 0.791 8 R CB -1.468 28.855 30.300 0.037 0.000 2.760 8 R HN 1.201 nan 8.270 nan 0.000 0.520 9 K N 3.873 124.304 120.400 0.053 0.000 2.399 9 K HA 0.832 5.152 4.320 0.000 0.000 0.247 9 K C -0.552 176.095 176.600 0.078 0.000 1.036 9 K CA -0.437 55.883 56.287 0.055 0.000 0.977 9 K CB 0.985 33.508 32.500 0.039 0.000 1.272 9 K HN 0.599 nan 8.250 nan 0.000 0.501 10 L N -0.888 120.364 121.223 0.049 0.000 3.111 10 L HA 0.364 4.704 4.340 0.000 0.000 0.259 10 L C -1.504 175.359 176.870 -0.012 0.000 0.946 10 L CA -0.891 53.960 54.840 0.018 0.000 1.119 10 L CB 1.144 43.208 42.059 0.008 0.000 1.698 10 L HN 0.674 nan 8.230 nan 0.000 0.540 11 N N 2.806 121.480 118.700 -0.042 0.000 2.269 11 N HA 0.810 5.550 4.740 0.000 0.000 0.304 11 N C -0.553 174.890 175.510 -0.112 0.000 1.072 11 N CA -0.297 52.722 53.050 -0.051 0.000 0.802 11 N CB 2.568 41.042 38.487 -0.022 0.000 1.348 11 N HN 0.782 nan 8.380 nan 0.000 0.484 12 R N -0.536 119.926 120.500 -0.063 0.000 4.373 12 R HA -0.145 4.195 4.340 0.000 0.000 0.183 12 R C -1.099 175.195 176.300 -0.010 0.000 0.668 12 R CA -0.258 55.798 56.100 -0.073 0.000 0.674 12 R CB -0.737 29.324 30.300 -0.398 0.000 1.360 12 R HN 0.936 nan 8.270 nan 0.000 0.390 13 H N -1.235 117.858 119.070 0.038 0.000 2.649 13 H HA 0.579 5.135 4.556 0.000 0.000 0.337 13 H C 1.035 176.359 175.328 -0.007 0.000 1.282 13 H CA -0.258 55.800 56.048 0.015 0.000 1.333 13 H CB 1.148 30.929 29.762 0.031 0.000 1.787 13 H HN 0.578 nan 8.280 nan 0.000 0.632 14 S N -0.084 115.683 115.700 0.112 0.000 2.338 14 S HA -0.282 4.188 4.470 0.000 0.000 0.218 14 S C 2.292 176.858 174.600 -0.056 0.000 1.032 14 S CA 1.354 59.551 58.200 -0.006 0.000 0.999 14 S CB -1.163 62.067 63.200 0.050 0.000 0.905 14 S HN 0.777 nan 8.310 nan 0.000 0.439 15 S N 1.667 117.442 115.700 0.125 0.000 2.400 15 S HA -0.357 4.113 4.470 0.000 0.000 0.234 15 S C 1.995 176.547 174.600 -0.080 0.000 1.049 15 S CA 2.144 60.394 58.200 0.082 0.000 1.039 15 S CB -0.939 62.430 63.200 0.282 0.000 0.856 15 S HN 0.809 nan 8.310 nan 0.000 0.465 16 H N 1.364 120.094 119.070 -0.568 0.000 2.370 16 H HA 0.248 4.805 4.556 0.000 0.000 0.304 16 H C 2.310 177.373 175.328 -0.441 0.000 1.055 16 H CA 1.828 57.547 56.048 -0.548 0.000 1.373 16 H CB -0.660 28.565 29.762 -0.895 0.000 1.423 16 H HN 0.525 nan 8.280 nan 0.000 0.533 17 R N 0.722 120.908 120.500 -0.524 0.000 2.112 17 R HA -0.125 4.215 4.340 0.000 0.000 0.242 17 R C 2.342 178.161 176.300 -0.801 0.000 1.137 17 R CA 1.883 57.589 56.100 -0.658 0.000 0.944 17 R CB -0.671 29.327 30.300 -0.503 0.000 0.857 17 R HN 0.411 nan 8.270 nan 0.000 0.435 18 L N 0.727 121.660 121.223 -0.483 0.000 1.970 18 L HA -0.161 4.179 4.340 0.000 0.000 0.212 18 L C 2.332 179.047 176.870 -0.259 0.000 1.071 18 L CA 2.517 57.174 54.840 -0.305 0.000 0.751 18 L CB -1.554 40.453 42.059 -0.086 0.000 0.889 18 L HN 0.443 nan 8.230 nan 0.000 0.432 19 A N 0.188 122.901 122.820 -0.179 0.000 1.958 19 A HA -0.291 4.029 4.320 0.000 0.000 0.221 19 A C 2.263 179.749 177.584 -0.164 0.000 1.178 19 A CA 2.185 54.156 52.037 -0.109 0.000 0.642 19 A CB -0.976 18.009 19.000 -0.027 0.000 0.816 19 A HN 0.604 nan 8.150 nan 0.000 0.453 20 L N -0.931 120.112 121.223 -0.299 0.000 1.955 20 L HA -0.182 4.158 4.340 0.000 0.000 0.213 20 L C 2.347 179.099 176.870 -0.197 0.000 1.072 20 L CA 2.155 56.819 54.840 -0.293 0.000 0.755 20 L CB -1.274 40.514 42.059 -0.453 0.000 0.888 20 L HN 0.558 nan 8.230 nan 0.000 0.432 21 Y N -0.149 119.921 120.300 -0.382 0.000 2.040 21 Y HA -0.361 4.189 4.550 0.000 0.000 0.275 21 Y C 2.794 178.275 175.900 -0.699 0.000 1.171 21 Y CA 1.306 59.009 58.100 -0.662 0.000 1.123 21 Y CB -0.429 37.441 38.460 -0.983 0.000 0.963 21 Y HN 0.233 nan 8.280 nan 0.000 0.493 22 R N 0.185 120.488 120.500 -0.329 0.000 2.113 22 R HA -0.221 4.119 4.340 0.000 0.000 0.244 22 R C 1.767 178.014 176.300 -0.089 0.000 1.142 22 R CA 1.965 57.979 56.100 -0.144 0.000 0.953 22 R CB -0.590 29.698 30.300 -0.020 0.000 0.860 22 R HN 0.437 nan 8.270 nan 0.000 0.438 23 N N 0.656 119.303 118.700 -0.088 0.000 2.171 23 N HA -0.119 4.621 4.740 0.000 0.000 0.184 23 N C 1.759 177.229 175.510 -0.066 0.000 1.021 23 N CA 0.980 53.994 53.050 -0.059 0.000 0.854 23 N CB -0.310 38.149 38.487 -0.047 0.000 0.994 23 N HN 0.298 nan 8.380 nan 0.000 0.426 24 Q N 0.141 119.892 119.800 -0.082 0.000 2.234 24 Q HA -0.057 4.283 4.340 0.000 0.000 0.206 24 Q C 1.797 177.761 176.000 -0.061 0.000 0.980 24 Q CA 1.330 57.093 55.803 -0.068 0.000 0.869 24 Q CB -0.117 28.583 28.738 -0.064 0.000 0.912 24 Q HN 0.430 nan 8.270 nan 0.000 0.436 25 A N 1.534 124.313 122.820 -0.069 0.000 1.832 25 A HA -0.177 4.143 4.320 0.000 0.000 0.214 25 A C 1.926 179.502 177.584 -0.014 0.000 1.204 25 A CA 1.301 53.340 52.037 0.004 0.000 0.606 25 A CB -0.391 18.676 19.000 0.112 0.000 0.849 25 A HN 0.174 nan 8.150 nan 0.000 0.445 26 K N 0.101 120.489 120.400 -0.019 0.000 2.127 26 K HA -0.210 4.110 4.320 0.000 0.000 0.212 26 K C 2.380 178.917 176.600 -0.106 0.000 1.050 26 K CA 1.949 58.208 56.287 -0.045 0.000 0.929 26 K CB -0.293 32.182 32.500 -0.042 0.000 0.715 26 K HN 0.434 nan 8.250 nan 0.000 0.457 27 S N 0.882 116.511 115.700 -0.117 0.000 2.338 27 S HA -0.057 4.413 4.470 0.000 0.000 0.218 27 S C 1.764 176.268 174.600 -0.161 0.000 1.032 27 S CA 0.696 58.773 58.200 -0.206 0.000 0.999 27 S CB -0.239 62.897 63.200 -0.108 0.000 0.905 27 S HN 0.234 nan 8.310 nan 0.000 0.439 28 L N 1.536 122.729 121.223 -0.050 0.000 2.021 28 L HA -0.203 4.137 4.340 0.000 0.000 0.215 28 L C 2.142 179.016 176.870 0.007 0.000 1.074 28 L CA 1.692 56.535 54.840 0.004 0.000 0.760 28 L CB -0.600 41.466 42.059 0.011 0.000 0.889 28 L HN 0.370 nan 8.230 nan 0.000 0.433 29 L N -1.369 119.844 121.223 -0.017 0.000 2.056 29 L HA -0.205 4.135 4.340 0.000 0.000 0.207 29 L C 2.408 179.266 176.870 -0.020 0.000 1.078 29 L CA 1.564 56.397 54.840 -0.012 0.000 0.749 29 L CB -0.901 41.144 42.059 -0.023 0.000 0.901 29 L HN 0.228 nan 8.230 nan 0.000 0.433 30 T N -2.102 112.396 114.554 -0.094 0.000 2.995 30 T HA -0.098 4.252 4.350 0.000 0.000 0.269 30 T C 1.382 176.103 174.700 0.034 0.000 1.091 30 T CA 1.049 63.079 62.100 -0.117 0.000 1.128 30 T CB -0.080 68.614 68.868 -0.290 0.000 0.891 30 T HN 0.311 nan 8.240 nan 0.000 0.492 31 H N -1.353 117.727 119.070 0.018 0.000 3.170 31 H HA 0.374 4.930 4.556 0.000 0.000 0.264 31 H C 1.981 177.322 175.328 0.022 0.000 1.113 31 H CA 0.059 56.118 56.048 0.017 0.000 1.194 31 H CB 0.170 29.940 29.762 0.014 0.000 1.553 31 H HN 0.385 nan 8.280 nan 0.000 0.538 32 G N 1.208 110.089 108.800 0.136 0.000 2.530 32 G HA2 -0.378 3.582 3.960 0.000 0.000 0.247 32 G HA3 -0.378 3.582 3.960 0.000 0.000 0.247 32 G C 0.474 175.428 174.900 0.089 0.000 1.067 32 G CA 1.030 46.190 45.100 0.100 0.000 0.650 32 G HN 0.386 nan 8.290 nan 0.000 0.531 33 R N -0.715 119.844 120.500 0.098 0.000 2.673 33 R HA 0.830 5.170 4.340 0.000 0.000 0.281 33 R C -0.857 175.494 176.300 0.085 0.000 0.991 33 R CA -0.634 55.509 56.100 0.071 0.000 0.896 33 R CB 1.794 32.122 30.300 0.048 0.000 1.201 33 R HN 0.167 nan 8.270 nan 0.000 0.457 34 I N 1.456 122.064 120.570 0.062 0.000 2.680 34 I HA 0.269 4.439 4.170 0.000 0.000 0.291 34 I C -0.589 175.550 176.117 0.037 0.000 1.244 34 I CA -0.554 60.784 61.300 0.063 0.000 1.042 34 I CB 2.261 40.295 38.000 0.056 0.000 1.277 34 I HN 0.727 nan 8.210 nan 0.000 0.423 35 T N 1.769 116.342 114.554 0.031 0.000 2.867 35 T HA 0.813 5.163 4.350 0.000 0.000 0.282 35 T C -0.045 174.665 174.700 0.016 0.000 1.000 35 T CA -0.723 61.388 62.100 0.019 0.000 1.042 35 T CB 2.447 71.324 68.868 0.014 0.000 0.973 35 T HN 0.718 nan 8.240 nan 0.000 0.465 36 T N 0.556 115.116 114.554 0.010 0.000 2.722 36 T HA 0.491 4.841 4.350 0.000 0.000 0.314 36 T C -0.443 174.258 174.700 0.002 0.000 1.675 36 T CA -0.320 61.783 62.100 0.006 0.000 1.003 36 T CB 1.256 70.126 68.868 0.003 0.000 1.602 36 T HN 1.140 nan 8.240 nan 0.000 0.496 37 T N 1.166 115.720 114.554 0.000 0.000 2.932 37 T HA 0.288 4.638 4.350 0.000 0.000 0.312 37 T C 1.829 176.528 174.700 -0.001 0.000 1.071 37 T CA 0.316 62.416 62.100 -0.000 0.000 1.128 37 T CB 0.310 69.177 68.868 -0.001 0.000 0.984 37 T HN 0.544 nan 8.240 nan 0.000 0.549 38 V N 4.168 124.081 119.914 -0.001 0.000 2.220 38 V HA -0.122 3.998 4.120 0.000 0.000 0.250 38 V C -0.273 175.819 176.094 -0.004 0.000 1.056 38 V CA 1.892 64.191 62.300 -0.003 0.000 1.016 38 V CB -2.189 29.633 31.823 -0.002 0.000 0.639 38 V HN 0.731 nan 8.190 nan 0.000 0.446 39 P HA -0.184 nan 4.420 nan 0.000 0.213 39 P C 1.769 179.072 177.300 0.004 0.000 1.170 39 P CA 1.657 64.758 63.100 0.002 0.000 0.902 39 P CB -0.108 31.595 31.700 0.005 0.000 0.789 40 K N -0.823 119.581 120.400 0.007 0.000 2.127 40 K HA -0.204 4.116 4.320 0.000 0.000 0.208 40 K C 1.973 178.572 176.600 -0.002 0.000 1.047 40 K CA 1.831 58.127 56.287 0.015 0.000 0.927 40 K CB -0.654 31.849 32.500 0.004 0.000 0.716 40 K HN 0.026 nan 8.250 nan 0.000 0.450 41 A N 0.856 123.670 122.820 -0.011 0.000 1.843 41 A HA -0.108 4.212 4.320 0.000 0.000 0.213 41 A C 1.736 179.301 177.584 -0.033 0.000 1.202 41 A CA 1.294 53.319 52.037 -0.020 0.000 0.607 41 A CB -0.322 18.672 19.000 -0.010 0.000 0.847 41 A HN 0.171 nan 8.150 nan 0.000 0.445 42 K N -0.544 119.841 120.400 -0.025 0.000 2.293 42 K HA -0.235 4.085 4.320 0.000 0.000 0.204 42 K C 1.885 178.456 176.600 -0.049 0.000 1.045 42 K CA 1.768 58.038 56.287 -0.028 0.000 0.933 42 K CB -0.040 32.449 32.500 -0.018 0.000 0.736 42 K HN 0.582 nan 8.250 nan 0.000 0.463 43 E N 0.734 120.892 120.200 -0.069 0.000 2.075 43 E HA -0.055 4.295 4.350 0.000 0.000 0.190 43 E C 1.742 178.199 176.600 -0.239 0.000 0.969 43 E CA 0.181 56.498 56.400 -0.139 0.000 0.815 43 E CB -0.046 29.583 29.700 -0.118 0.000 0.776 43 E HN 0.050 nan 8.360 nan 0.000 0.457 44 L N 1.519 122.606 121.223 -0.227 0.000 2.187 44 L HA -0.166 4.174 4.340 0.000 0.000 0.213 44 L C 2.102 178.925 176.870 -0.078 0.000 1.100 44 L CA 1.763 56.470 54.840 -0.222 0.000 0.765 44 L CB -0.778 41.202 42.059 -0.131 0.000 0.904 44 L HN 0.179 nan 8.230 nan 0.000 0.437 45 R N 0.166 120.630 120.500 -0.060 0.000 2.148 45 R HA -0.200 4.140 4.340 0.000 0.000 0.230 45 R C 2.073 178.373 176.300 -0.001 0.000 1.120 45 R CA 2.263 58.349 56.100 -0.023 0.000 0.902 45 R CB -0.982 29.301 30.300 -0.029 0.000 0.839 45 R HN 0.444 nan 8.270 nan 0.000 0.431 46 G N -0.890 107.899 108.800 -0.019 0.000 2.653 46 G HA2 -0.238 3.722 3.960 0.000 0.000 0.212 46 G HA3 -0.238 3.722 3.960 0.000 0.000 0.212 46 G C 1.096 176.003 174.900 0.012 0.000 1.138 46 G CA 0.252 45.348 45.100 -0.007 0.000 0.782 46 G HN 0.456 nan 8.290 nan 0.000 0.535 47 F N 0.610 120.471 119.950 -0.148 0.000 2.219 47 F HA 0.026 4.553 4.527 0.000 0.000 0.294 47 F C 2.476 178.241 175.800 -0.059 0.000 1.086 47 F CA 0.990 58.897 58.000 -0.154 0.000 1.330 47 F CB 0.235 39.079 39.000 -0.260 0.000 1.047 47 F HN 0.017 nan 8.300 nan 0.000 0.495 48 V N -0.027 119.997 119.914 0.184 0.000 2.379 48 V HA -0.238 3.882 4.120 0.000 0.000 0.245 48 V C 1.892 177.998 176.094 0.021 0.000 1.044 48 V CA 1.860 64.221 62.300 0.101 0.000 1.036 48 V CB -0.931 30.936 31.823 0.075 0.000 0.664 48 V HN 0.177 nan 8.190 nan 0.000 0.453 49 D N 0.155 120.590 120.400 0.059 0.000 2.191 49 D HA -0.286 4.354 4.640 0.000 0.000 0.190 49 D C 2.032 178.392 176.300 0.100 0.000 1.007 49 D CA 2.354 56.441 54.000 0.145 0.000 0.865 49 D CB -0.453 40.434 40.800 0.144 0.000 0.929 49 D HN 0.793 nan 8.370 nan 0.000 0.447 50 H N -0.649 118.374 119.070 -0.078 0.000 2.423 50 H HA 0.015 4.571 4.556 0.000 0.000 0.297 50 H C 1.938 177.181 175.328 -0.143 0.000 1.075 50 H CA 0.981 56.957 56.048 -0.120 0.000 1.342 50 H CB -0.115 29.525 29.762 -0.203 0.000 1.395 50 H HN 0.115 nan 8.280 nan 0.000 0.530 51 L N -0.327 120.894 121.223 -0.003 0.000 2.209 51 L HA -0.061 4.279 4.340 0.000 0.000 0.207 51 L C 1.932 178.662 176.870 -0.233 0.000 1.094 51 L CA 0.018 54.803 54.840 -0.092 0.000 0.790 51 L CB -0.099 41.920 42.059 -0.067 0.000 0.932 51 L HN 0.332 nan 8.230 nan 0.000 0.447 52 I N -0.470 119.939 120.570 -0.268 0.000 2.110 52 I HA -0.303 3.867 4.170 0.000 0.000 0.236 52 I C 2.607 178.402 176.117 -0.536 0.000 1.068 52 I CA 1.581 62.609 61.300 -0.454 0.000 1.333 52 I CB -1.376 36.248 38.000 -0.627 0.000 1.054 52 I HN 0.345 nan 8.210 nan 0.000 0.402 53 H N 0.742 119.411 119.070 -0.668 0.000 2.431 53 H HA -0.203 4.353 4.556 0.000 0.000 0.297 53 H C 2.275 177.430 175.328 -0.288 0.000 1.115 53 H CA 1.720 57.499 56.048 -0.448 0.000 1.277 53 H CB -0.135 29.554 29.762 -0.122 0.000 1.372 53 H HN 0.247 nan 8.280 nan 0.000 0.516 54 L N 0.185 121.304 121.223 -0.174 0.000 2.141 54 L HA -0.053 4.287 4.340 0.000 0.000 0.209 54 L C 2.676 179.507 176.870 -0.065 0.000 1.094 54 L CA 1.216 55.967 54.840 -0.149 0.000 0.763 54 L CB -0.356 41.549 42.059 -0.257 0.000 0.908 54 L HN 0.293 nan 8.230 nan 0.000 0.437 55 A N -1.156 121.532 122.820 -0.220 0.000 2.119 55 A HA -0.123 4.197 4.320 0.000 0.000 0.216 55 A C 2.190 179.788 177.584 0.024 0.000 1.152 55 A CA 0.802 52.707 52.037 -0.220 0.000 0.708 55 A CB -0.280 18.151 19.000 -0.948 0.000 0.805 55 A HN 0.325 nan 8.150 nan 0.000 0.460 56 K N -0.228 120.075 120.400 -0.161 0.000 2.211 56 K HA -0.118 4.202 4.320 0.000 0.000 0.204 56 K C 1.571 178.134 176.600 -0.062 0.000 1.047 56 K CA 0.709 56.904 56.287 -0.153 0.000 0.935 56 K CB -0.074 32.221 32.500 -0.342 0.000 0.728 56 K HN 0.472 nan 8.250 nan 0.000 0.452 57 R N -1.199 119.284 120.500 -0.028 0.000 2.697 57 R HA 0.041 4.381 4.340 0.000 0.000 0.262 57 R C 0.979 177.329 176.300 0.083 0.000 1.255 57 R CA 0.698 56.812 56.100 0.023 0.000 1.136 57 R CB 0.627 30.947 30.300 0.033 0.000 1.169 57 R HN 0.204 nan 8.270 nan 0.000 0.594 58 G N -0.471 108.327 108.800 -0.004 0.000 2.414 58 G HA2 -0.047 3.913 3.960 0.000 0.000 0.198 58 G HA3 -0.047 3.913 3.960 0.000 0.000 0.198 58 G C -0.698 174.066 174.900 -0.227 0.000 1.399 58 G CA 0.063 45.083 45.100 -0.134 0.000 0.618 58 G HN 0.771 nan 8.290 nan 0.000 1.054 59 D N 1.975 122.315 120.400 -0.101 0.000 2.667 59 D HA -0.128 4.512 4.640 0.000 0.000 0.226 59 D C 2.001 178.233 176.300 -0.114 0.000 1.137 59 D CA 0.355 54.312 54.000 -0.071 0.000 0.855 59 D CB 0.775 41.582 40.800 0.012 0.000 1.194 59 D HN 0.463 nan 8.370 nan 0.000 0.492 60 L N 0.425 121.593 121.223 -0.092 0.000 2.265 60 L HA -0.192 4.148 4.340 0.000 0.000 0.215 60 L C 2.417 179.285 176.870 -0.004 0.000 1.117 60 L CA 1.099 55.883 54.840 -0.092 0.000 0.782 60 L CB -0.667 41.356 42.059 -0.060 0.000 0.914 60 L HN 0.576 nan 8.230 nan 0.000 0.441 61 H N 0.886 119.928 119.070 -0.047 0.000 2.319 61 H HA -0.235 4.321 4.556 0.000 0.000 0.297 61 H C 2.049 177.385 175.328 0.012 0.000 1.097 61 H CA 2.004 58.045 56.048 -0.012 0.000 1.285 61 H CB 0.272 30.031 29.762 -0.006 0.000 1.368 61 H HN 0.586 nan 8.280 nan 0.000 0.495 62 A N 1.108 123.911 122.820 -0.029 0.000 1.970 62 A HA -0.089 4.231 4.320 0.000 0.000 0.216 62 A C 2.536 180.190 177.584 0.116 0.000 1.170 62 A CA 0.995 53.023 52.037 -0.016 0.000 0.645 62 A CB -0.514 18.536 19.000 0.083 0.000 0.816 62 A HN 0.505 nan 8.150 nan 0.000 0.447 63 R N -0.162 120.339 120.500 0.001 0.000 2.070 63 R HA -0.116 4.224 4.340 0.000 0.000 0.233 63 R C 2.262 178.628 176.300 0.110 0.000 1.137 63 R CA 1.703 57.844 56.100 0.068 0.000 0.945 63 R CB -0.332 29.807 30.300 -0.269 0.000 0.845 63 R HN 0.450 nan 8.270 nan 0.000 0.430 64 R N 0.049 120.555 120.500 0.010 0.000 2.096 64 R HA -0.127 4.213 4.340 0.000 0.000 0.235 64 R C 2.306 178.595 176.300 -0.018 0.000 1.127 64 R CA 1.194 57.297 56.100 0.004 0.000 0.968 64 R CB -0.369 29.930 30.300 -0.001 0.000 0.861 64 R HN 0.204 nan 8.270 nan 0.000 0.440 65 L N 0.110 121.282 121.223 -0.084 0.000 2.027 65 L HA -0.129 4.211 4.340 0.000 0.000 0.206 65 L C 2.134 179.002 176.870 -0.003 0.000 1.074 65 L CA 1.494 56.273 54.840 -0.101 0.000 0.745 65 L CB -0.402 41.532 42.059 -0.209 0.000 0.898 65 L HN -0.064 nan 8.230 nan 0.000 0.433 66 V N -0.744 119.199 119.914 0.049 0.000 2.809 66 V HA -0.179 3.942 4.120 0.000 0.000 0.256 66 V C 2.320 178.451 176.094 0.062 0.000 1.080 66 V CA 0.588 62.920 62.300 0.054 0.000 1.102 66 V CB -0.225 31.619 31.823 0.036 0.000 0.705 66 V HN 0.331 nan 8.190 nan 0.000 0.475 67 L N 0.063 121.333 121.223 0.077 0.000 2.187 67 L HA -0.157 4.183 4.340 0.000 0.000 0.213 67 L C 2.552 179.452 176.870 0.050 0.000 1.100 67 L CA 1.817 56.697 54.840 0.066 0.000 0.765 67 L CB -0.882 41.213 42.059 0.059 0.000 0.904 67 L HN 0.358 nan 8.230 nan 0.000 0.437 68 R N -0.519 120.006 120.500 0.041 0.000 2.073 68 R HA -0.171 4.169 4.340 0.000 0.000 0.234 68 R C 1.811 178.148 176.300 0.062 0.000 1.134 68 R CA 1.734 57.859 56.100 0.042 0.000 0.952 68 R CB -0.032 30.286 30.300 0.030 0.000 0.850 68 R HN 0.420 nan 8.270 nan 0.000 0.433 69 D N 0.150 120.598 120.400 0.080 0.000 2.202 69 D HA 0.028 4.668 4.640 0.000 0.000 0.214 69 D C 0.505 176.877 176.300 0.120 0.000 0.967 69 D CA 0.658 54.740 54.000 0.138 0.000 0.871 69 D CB 0.065 40.999 40.800 0.223 0.000 1.020 69 D HN 0.014 nan 8.370 nan 0.000 0.474 70 L N 1.108 122.388 121.223 0.095 0.000 2.371 70 L HA 0.217 4.557 4.340 0.000 0.000 0.272 70 L C 1.071 177.970 176.870 0.050 0.000 1.124 70 L CA -0.091 54.787 54.840 0.064 0.000 0.816 70 L CB 0.956 43.042 42.059 0.045 0.000 1.129 70 L HN -0.222 nan 8.230 nan 0.000 0.448 71 Q N 0.175 119.998 119.800 0.037 0.000 2.247 71 Q HA 0.087 4.427 4.340 0.000 0.000 0.211 71 Q C -0.542 175.476 176.000 0.029 0.000 0.861 71 Q CA 0.108 55.931 55.803 0.034 0.000 0.949 71 Q CB 0.396 29.151 28.738 0.028 0.000 1.115 71 Q HN 0.552 nan 8.270 nan 0.000 0.507 72 D N -0.271 120.145 120.400 0.026 0.000 2.396 72 D HA 0.090 4.730 4.640 0.000 0.000 0.225 72 D C 1.043 177.363 176.300 0.033 0.000 1.121 72 D CA -0.156 53.859 54.000 0.024 0.000 0.853 72 D CB 1.201 42.009 40.800 0.014 0.000 1.043 72 D HN -0.079 nan 8.370 nan 0.000 0.500 73 V N 5.466 125.402 119.914 0.036 0.000 2.218 73 V HA -0.367 3.753 4.120 0.000 0.000 0.251 73 V C 2.427 178.550 176.094 0.048 0.000 1.057 73 V CA 1.939 64.266 62.300 0.045 0.000 1.022 73 V CB -0.648 31.196 31.823 0.036 0.000 0.645 73 V HN 0.638 nan 8.190 nan 0.000 0.451 74 K N -0.377 120.045 120.400 0.036 0.000 2.107 74 K HA -0.239 4.081 4.320 0.000 0.000 0.211 74 K C 2.163 178.784 176.600 0.035 0.000 1.049 74 K CA 1.944 58.251 56.287 0.034 0.000 0.927 74 K CB -0.467 32.048 32.500 0.026 0.000 0.714 74 K HN 0.375 nan 8.250 nan 0.000 0.452 75 L N 1.449 122.687 121.223 0.026 0.000 2.156 75 L HA -0.092 4.248 4.340 0.000 0.000 0.208 75 L C 2.318 179.197 176.870 0.016 0.000 1.095 75 L CA 1.400 56.248 54.840 0.014 0.000 0.770 75 L CB -0.455 41.603 42.059 -0.001 0.000 0.914 75 L HN 0.121 nan 8.230 nan 0.000 0.439 76 V N -2.010 117.927 119.914 0.039 0.000 2.453 76 V HA -0.190 3.930 4.120 0.000 0.000 0.247 76 V C 2.596 178.778 176.094 0.146 0.000 1.048 76 V CA 1.295 63.631 62.300 0.060 0.000 1.049 76 V CB -0.729 31.171 31.823 0.128 0.000 0.672 76 V HN 0.405 nan 8.190 nan 0.000 0.457 77 R N 0.807 121.386 120.500 0.132 0.000 2.132 77 R HA -0.276 4.064 4.340 0.000 0.000 0.233 77 R C 2.590 178.957 176.300 0.111 0.000 1.125 77 R CA 2.743 58.921 56.100 0.130 0.000 0.914 77 R CB -0.602 29.743 30.300 0.075 0.000 0.845 77 R HN 0.635 nan 8.270 nan 0.000 0.431 78 K N 0.519 120.956 120.400 0.062 0.000 2.173 78 K HA -0.199 4.121 4.320 0.000 0.000 0.207 78 K C 2.105 178.715 176.600 0.016 0.000 1.046 78 K CA 1.490 57.800 56.287 0.039 0.000 0.929 78 K CB -0.184 32.331 32.500 0.025 0.000 0.720 78 K HN 0.270 nan 8.250 nan 0.000 0.453 79 L N -0.080 121.127 121.223 -0.027 0.000 2.005 79 L HA -0.154 4.186 4.340 0.000 0.000 0.207 79 L C 2.072 178.837 176.870 -0.176 0.000 1.072 79 L CA 1.523 56.271 54.840 -0.154 0.000 0.744 79 L CB -0.269 41.602 42.059 -0.315 0.000 0.895 79 L HN 0.193 nan 8.230 nan 0.000 0.433 80 F N 0.474 120.418 119.950 -0.010 0.000 2.163 80 F HA -0.176 4.351 4.527 0.000 0.000 0.297 80 F C 2.304 178.097 175.800 -0.011 0.000 1.094 80 F CA 1.178 59.167 58.000 -0.018 0.000 1.290 80 F CB -0.475 38.513 39.000 -0.020 0.000 1.017 80 F HN 0.177 nan 8.300 nan 0.000 0.483 81 D N -0.495 120.008 120.400 0.173 0.000 2.123 81 D HA -0.136 4.504 4.640 0.000 0.000 0.200 81 D C 2.079 178.412 176.300 0.054 0.000 0.976 81 D CA 1.392 55.450 54.000 0.096 0.000 0.831 81 D CB -0.220 40.625 40.800 0.075 0.000 0.974 81 D HN 0.429 nan 8.370 nan 0.000 0.469 82 E N -0.237 119.987 120.200 0.040 0.000 2.228 82 E HA -0.008 4.342 4.350 0.000 0.000 0.197 82 E C 1.978 178.583 176.600 0.009 0.000 0.909 82 E CA -0.020 56.391 56.400 0.018 0.000 0.911 82 E CB 0.329 30.039 29.700 0.017 0.000 0.887 82 E HN -0.048 nan 8.360 nan 0.000 0.481 83 I N 1.901 122.484 120.570 0.021 0.000 2.233 83 I HA -0.105 4.065 4.170 0.000 0.000 0.243 83 I C 2.692 178.873 176.117 0.106 0.000 1.093 83 I CA 1.255 62.592 61.300 0.062 0.000 1.380 83 I CB -1.411 36.621 38.000 0.054 0.000 1.067 83 I HN 0.172 nan 8.210 nan 0.000 0.413 84 A N 1.795 124.642 122.820 0.045 0.000 1.858 84 A HA -0.109 4.211 4.320 0.000 0.000 0.216 84 A C 0.218 177.834 177.584 0.053 0.000 1.190 84 A CA 1.577 53.642 52.037 0.046 0.000 0.617 84 A CB -2.020 16.973 19.000 -0.012 0.000 0.827 84 A HN 0.244 nan 8.150 nan 0.000 0.443 85 P HA -0.263 nan 4.420 nan 0.000 0.210 85 P C 1.142 178.403 177.300 -0.066 0.000 1.151 85 P CA 2.028 65.120 63.100 -0.014 0.000 0.949 85 P CB -0.343 31.344 31.700 -0.022 0.000 0.786 86 R N -2.183 118.216 120.500 -0.168 0.000 2.257 86 R HA -0.222 4.118 4.340 0.000 0.000 0.265 86 R C 1.782 177.833 176.300 -0.415 0.000 1.191 86 R CA 1.723 57.616 56.100 -0.345 0.000 1.010 86 R CB -1.149 28.823 30.300 -0.546 0.000 0.883 86 R HN 0.415 nan 8.270 nan 0.000 0.473 87 Y N -0.410 119.917 120.300 0.045 0.000 2.458 87 Y HA 0.222 4.772 4.550 0.000 0.000 0.256 87 Y C 0.875 176.848 175.900 0.121 0.000 1.159 87 Y CA -0.801 57.373 58.100 0.123 0.000 1.261 87 Y CB 0.004 38.572 38.460 0.180 0.000 1.119 87 Y HN -0.144 nan 8.280 nan 0.000 0.524 88 R N 1.126 121.704 120.500 0.129 0.000 2.873 88 R HA -0.038 4.302 4.340 0.000 0.000 0.267 88 R C 0.467 176.826 176.300 0.098 0.000 1.009 88 R CA 1.143 57.297 56.100 0.089 0.000 1.152 88 R CB -0.115 30.206 30.300 0.037 0.000 1.047 88 R HN 0.321 nan 8.270 nan 0.000 0.470 89 D N -1.393 119.054 120.400 0.078 0.000 2.921 89 D HA -0.250 4.390 4.640 0.000 0.000 0.202 89 D C -0.440 175.908 176.300 0.079 0.000 1.082 89 D CA 1.690 55.728 54.000 0.064 0.000 1.014 89 D CB -0.573 40.252 40.800 0.042 0.000 1.120 89 D HN 0.517 nan 8.370 nan 0.000 0.416 90 R N 0.744 121.324 120.500 0.134 0.000 2.460 90 R HA 0.462 4.802 4.340 0.000 0.000 0.303 90 R C -0.806 175.562 176.300 0.113 0.000 0.968 90 R CA -0.299 55.870 56.100 0.116 0.000 0.889 90 R CB 0.814 31.220 30.300 0.177 0.000 1.123 90 R HN 0.014 nan 8.270 nan 0.000 0.455 91 Q N 2.464 122.259 119.800 -0.009 0.000 2.401 91 Q HA 0.393 4.733 4.340 0.000 0.000 0.260 91 Q C -0.235 175.661 176.000 -0.174 0.000 1.034 91 Q CA -0.120 55.693 55.803 0.016 0.000 0.737 91 Q CB 2.123 30.897 28.738 0.061 0.000 1.227 91 Q HN 1.041 nan 8.270 nan 0.000 0.488 92 G N 0.912 109.462 108.800 -0.417 0.000 2.568 92 G HA2 -0.106 3.854 3.960 0.000 0.000 0.222 92 G HA3 -0.106 3.854 3.960 0.000 0.000 0.222 92 G C 0.524 174.824 174.900 -1.000 0.000 1.321 92 G CA -0.072 44.685 45.100 -0.572 0.000 0.893 92 G HN 1.257 nan 8.290 nan 0.000 0.569 93 G N -1.440 107.070 108.800 -0.484 0.000 2.380 93 G HA2 -0.266 3.694 3.960 0.000 0.000 0.298 93 G HA3 -0.266 3.694 3.960 0.000 0.000 0.298 93 G C 0.866 175.555 174.900 -0.351 0.000 0.989 93 G CA 1.741 46.643 45.100 -0.330 0.000 0.836 93 G HN 1.659 nan 8.290 nan 0.000 0.511 94 Y N -0.360 119.844 120.300 -0.161 0.000 2.751 94 Y HA 0.295 4.846 4.550 0.000 0.000 0.310 94 Y C 1.717 177.438 175.900 -0.299 0.000 1.176 94 Y CA 1.023 58.883 58.100 -0.401 0.000 1.360 94 Y CB 0.182 38.270 38.460 -0.620 0.000 0.999 94 Y HN 0.268 nan 8.280 nan 0.000 0.532 95 T N 0.020 114.542 114.554 -0.053 0.000 2.932 95 T HA 0.465 4.815 4.350 0.000 0.000 0.318 95 T C -1.511 173.184 174.700 -0.008 0.000 1.265 95 T CA -0.918 61.173 62.100 -0.015 0.000 1.036 95 T CB 1.530 70.395 68.868 -0.006 0.000 1.209 95 T HN 0.186 nan 8.240 nan 0.000 0.484 96 R N 2.120 122.625 120.500 0.010 0.000 2.750 96 R HA 0.840 5.180 4.340 0.000 0.000 0.281 96 R C -1.510 174.795 176.300 0.008 0.000 0.972 96 R CA -0.730 55.374 56.100 0.007 0.000 0.912 96 R CB 1.683 31.994 30.300 0.019 0.000 1.187 96 R HN 0.518 nan 8.270 nan 0.000 0.464 97 V N 1.987 121.902 119.914 0.002 0.000 2.623 97 V HA 0.646 4.766 4.120 0.000 0.000 0.304 97 V C -1.707 174.388 176.094 0.001 0.000 1.054 97 V CA -0.860 61.442 62.300 0.002 0.000 0.882 97 V CB 1.717 33.538 31.823 -0.003 0.000 1.002 97 V HN 0.630 nan 8.190 nan 0.000 0.424 98 L N 5.165 126.390 121.223 0.004 0.000 2.386 98 L HA 0.676 5.016 4.340 0.000 0.000 0.271 98 L C -0.056 176.816 176.870 0.003 0.000 0.993 98 L CA -0.913 53.929 54.840 0.003 0.000 0.819 98 L CB 2.174 44.235 42.059 0.005 0.000 1.294 98 L HN 0.721 nan 8.230 nan 0.000 0.414 99 K N 3.528 123.929 120.400 0.001 0.000 2.322 99 K HA 0.460 4.781 4.320 0.000 0.000 0.283 99 K C -0.451 176.150 176.600 0.002 0.000 1.042 99 K CA -0.233 56.055 56.287 0.001 0.000 0.958 99 K CB 0.916 33.416 32.500 -0.000 0.000 0.984 99 K HN 0.550 nan 8.250 nan 0.000 0.473 100 L N 1.195 122.419 121.223 0.002 0.000 2.468 100 L HA 0.262 4.602 4.340 0.000 0.000 0.254 100 L C 1.352 178.223 176.870 0.001 0.000 1.171 100 L CA -0.558 54.283 54.840 0.002 0.000 0.809 100 L CB 0.615 42.676 42.059 0.003 0.000 1.155 100 L HN 0.807 nan 8.230 nan 0.000 0.473 101 A N -0.051 122.770 122.820 0.001 0.000 2.267 101 A HA 0.045 4.365 4.320 0.000 0.000 0.213 101 A C 0.756 178.340 177.584 0.001 0.000 1.192 101 A CA 0.067 52.104 52.037 0.001 0.000 0.851 101 A CB -0.127 18.873 19.000 0.001 0.000 0.881 101 A HN 0.781 nan 8.150 nan 0.000 0.494 102 E N 1.106 121.306 120.200 0.001 0.000 2.227 102 E HA 0.300 4.651 4.350 0.000 0.000 0.282 102 E C -0.525 176.076 176.600 0.001 0.000 1.015 102 E CA -0.602 55.799 56.400 0.001 0.000 0.823 102 E CB 0.581 30.282 29.700 0.001 0.000 1.081 102 E HN 0.376 nan 8.360 nan 0.000 0.396 103 R N 2.936 123.436 120.500 0.001 0.000 2.490 103 R HA 0.241 4.581 4.340 0.000 0.000 0.278 103 R C 0.185 176.486 176.300 0.002 0.000 1.069 103 R CA -0.628 55.472 56.100 0.001 0.000 1.080 103 R CB 0.792 31.093 30.300 0.001 0.000 1.030 103 R HN 0.428 nan 8.270 nan 0.000 0.491 104 R N 1.416 121.917 120.500 0.002 0.000 2.679 104 R HA -0.024 4.317 4.340 0.000 0.000 0.268 104 R C 0.161 176.462 176.300 0.002 0.000 1.044 104 R CA 0.313 56.415 56.100 0.002 0.000 1.105 104 R CB 0.484 30.786 30.300 0.003 0.000 0.989 104 R HN 0.409 nan 8.270 nan 0.000 0.447 105 R N 2.280 122.781 120.500 0.002 0.000 2.490 105 R HA 0.163 4.503 4.340 0.000 0.000 0.278 105 R C 0.147 176.448 176.300 0.002 0.000 1.069 105 R CA 0.778 56.880 56.100 0.002 0.000 1.080 105 R CB 0.758 31.059 30.300 0.002 0.000 1.030 105 R HN 0.913 nan 8.270 nan 0.000 0.491 106 G N 2.847 111.648 108.800 0.002 0.000 2.337 106 G HA2 -0.297 3.663 3.960 0.000 0.000 0.290 106 G HA3 -0.297 3.663 3.960 0.000 0.000 0.290 106 G C 0.255 175.156 174.900 0.003 0.000 1.003 106 G CA 1.143 46.244 45.100 0.002 0.000 0.825 106 G HN 0.868 nan 8.290 nan 0.000 0.509 107 D N -2.513 117.889 120.400 0.003 0.000 2.337 107 D HA 0.203 4.843 4.640 0.000 0.000 0.349 107 D C 1.444 177.745 176.300 0.002 0.000 1.123 107 D CA 0.943 54.944 54.000 0.003 0.000 0.887 107 D CB -0.741 40.061 40.800 0.003 0.000 1.396 107 D HN 1.420 nan 8.370 nan 0.000 0.510 108 G N 1.527 110.328 108.800 0.002 0.000 2.283 108 G HA2 -0.071 3.889 3.960 0.000 0.000 0.280 108 G HA3 -0.071 3.889 3.960 0.000 0.000 0.280 108 G C 0.590 175.491 174.900 0.001 0.000 1.029 108 G CA 0.585 45.686 45.100 0.002 0.000 0.840 108 G HN 0.911 nan 8.290 nan 0.000 0.505 109 A N 0.034 122.855 122.820 0.002 0.000 2.425 109 A HA 0.709 5.029 4.320 0.000 0.000 0.249 109 A C -1.535 176.050 177.584 0.001 0.000 1.084 109 A CA -0.992 51.046 52.037 0.001 0.000 0.781 109 A CB 0.673 19.674 19.000 0.001 0.000 1.019 109 A HN 0.227 nan 8.150 nan 0.000 0.490 110 P HA 0.517 nan 4.420 nan 0.000 0.278 110 P C -0.670 176.631 177.300 0.001 0.000 1.238 110 P CA -0.206 62.894 63.100 0.001 0.000 0.794 110 P CB 0.837 32.537 31.700 0.000 0.000 0.955 111 L N 1.467 122.691 121.223 0.001 0.000 2.256 111 L HA 0.913 5.253 4.340 0.000 0.000 0.261 111 L C -0.123 176.748 176.870 0.002 0.000 1.022 111 L CA -0.563 54.279 54.840 0.002 0.000 0.828 111 L CB 1.785 43.846 42.059 0.003 0.000 1.374 111 L HN 0.482 nan 8.230 nan 0.000 0.436 112 A N 0.728 123.550 122.820 0.003 0.000 2.467 112 A HA 0.703 5.023 4.320 0.000 0.000 0.301 112 A C -2.369 175.218 177.584 0.005 0.000 1.126 112 A CA -0.442 51.596 52.037 0.003 0.000 0.632 112 A CB 1.132 20.133 19.000 0.001 0.000 1.331 112 A HN 0.383 nan 8.150 nan 0.000 0.482 113 L N 0.600 121.827 121.223 0.006 0.000 2.356 113 L HA 0.700 5.040 4.340 0.000 0.000 0.277 113 L C -1.002 175.875 176.870 0.012 0.000 0.996 113 L CA -0.458 54.388 54.840 0.011 0.000 0.822 113 L CB 1.730 43.796 42.059 0.012 0.000 1.256 113 L HN 0.552 nan 8.230 nan 0.000 0.413 114 V N 4.207 124.131 119.914 0.016 0.000 2.427 114 V HA 0.581 4.701 4.120 0.000 0.000 0.286 114 V C -0.297 175.814 176.094 0.029 0.000 1.034 114 V CA -0.645 61.666 62.300 0.018 0.000 0.893 114 V CB 1.574 33.405 31.823 0.013 0.000 0.982 114 V HN 0.793 nan 8.190 nan 0.000 0.452 115 E N 3.716 123.935 120.200 0.032 0.000 2.278 115 E HA 0.395 4.745 4.350 0.000 0.000 0.272 115 E C -1.251 175.386 176.600 0.061 0.000 0.890 115 E CA -0.769 55.660 56.400 0.047 0.000 0.770 115 E CB 1.802 31.528 29.700 0.043 0.000 1.212 115 E HN 0.653 nan 8.360 nan 0.000 0.415 116 L N 4.744 126.018 121.223 0.085 0.000 2.600 116 L HA 0.083 4.423 4.340 0.000 0.000 0.278 116 L C 0.586 177.577 176.870 0.202 0.000 1.139 116 L CA -0.101 54.818 54.840 0.132 0.000 0.933 116 L CB 0.461 42.624 42.059 0.174 0.000 1.266 116 L HN 0.432 nan 8.230 nan 0.000 0.471 117 V N 4.591 124.614 119.914 0.181 0.000 2.814 117 V HA -0.038 4.082 4.120 0.000 0.000 0.307 117 V C 0.246 176.509 176.094 0.282 0.000 1.089 117 V CA 0.719 63.134 62.300 0.192 0.000 1.212 117 V CB 1.387 33.288 31.823 0.129 0.000 0.912 117 V HN 0.904 nan 8.190 nan 0.000 0.497 118 E N 0.000 120.291 120.200 0.151 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.456 56.400 0.094 0.000 0.976 118 E CB 0.000 29.737 29.700 0.062 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440