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 2wh4_1_R 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 0.000 176.175 176.300 -0.209 0.000 0.893 2 R CA 0.000 55.989 56.100 -0.185 0.000 0.921 2 R CB 0.000 30.256 30.300 -0.074 0.000 0.687 3 H N 0.369 119.439 119.070 -0.000 0.000 2.885 3 H HA 0.367 4.923 4.556 0.000 0.000 0.263 3 H C 0.786 176.114 175.328 0.001 0.000 1.564 3 H CA 0.051 56.099 56.048 0.000 0.000 1.632 3 H CB 0.452 30.214 29.762 -0.000 0.000 1.650 3 H HN 0.386 nan 8.280 nan 0.000 0.928 4 L N -0.556 120.763 121.223 0.160 0.000 5.308 4 L HA -0.328 4.012 4.340 0.000 0.000 0.421 4 L C 1.166 178.066 176.870 0.050 0.000 0.927 4 L CA 1.511 56.396 54.840 0.077 0.000 1.529 4 L CB -0.990 41.106 42.059 0.061 0.000 1.599 4 L HN 0.535 nan 8.230 nan 0.000 0.629 5 K N 1.340 121.768 120.400 0.046 0.000 2.589 5 K HA 0.055 4.375 4.320 0.000 0.000 0.195 5 K C 0.972 177.588 176.600 0.027 0.000 1.040 5 K CA 0.754 57.058 56.287 0.028 0.000 0.950 5 K CB -0.239 32.273 32.500 0.020 0.000 0.781 5 K HN 0.556 nan 8.250 nan 0.000 0.486 6 S N -0.578 115.142 115.700 0.034 0.000 2.669 6 S HA 0.489 4.959 4.470 0.000 0.000 0.270 6 S C 0.570 175.184 174.600 0.024 0.000 1.225 6 S CA -0.780 57.437 58.200 0.029 0.000 0.991 6 S CB 1.450 64.671 63.200 0.035 0.000 0.987 6 S HN 0.313 nan 8.310 nan 0.000 0.552 7 G N 1.260 110.073 108.800 0.022 0.000 2.349 7 G HA2 0.446 4.406 3.960 0.000 0.000 0.281 7 G HA3 0.446 4.406 3.960 0.000 0.000 0.281 7 G C -0.458 174.459 174.900 0.028 0.000 1.182 7 G CA -0.512 44.601 45.100 0.022 0.000 0.899 7 G HN 0.490 nan 8.290 nan 0.000 0.455 8 R N 0.303 120.819 120.500 0.027 0.000 1.470 8 R HA -0.190 4.150 4.340 0.000 0.000 0.352 8 R C 0.925 177.249 176.300 0.039 0.000 1.354 8 R CA 0.765 56.886 56.100 0.034 0.000 1.395 8 R CB -0.487 29.839 30.300 0.044 0.000 3.779 8 R HN 1.074 nan 8.270 nan 0.000 0.415 9 K N 2.633 123.053 120.400 0.034 0.000 2.508 9 K HA 0.195 4.515 4.320 0.000 0.000 0.273 9 K C -0.185 176.441 176.600 0.043 0.000 0.964 9 K CA 0.280 56.584 56.287 0.027 0.000 0.948 9 K CB 0.476 32.989 32.500 0.021 0.000 0.917 9 K HN 0.500 nan 8.250 nan 0.000 0.512 10 L N 1.724 122.955 121.223 0.013 0.000 2.973 10 L HA 0.167 4.507 4.340 0.000 0.000 0.254 10 L C -0.776 176.065 176.870 -0.048 0.000 0.947 10 L CA -0.684 54.152 54.840 -0.008 0.000 1.064 10 L CB 1.385 43.429 42.059 -0.024 0.000 1.534 10 L HN 0.830 nan 8.230 nan 0.000 0.504 11 N N 2.534 121.195 118.700 -0.065 0.000 2.566 11 N HA 0.622 5.362 4.740 0.000 0.000 0.299 11 N C 0.087 175.495 175.510 -0.169 0.000 1.277 11 N CA -0.095 52.895 53.050 -0.100 0.000 0.965 11 N CB 1.398 39.826 38.487 -0.098 0.000 1.142 11 N HN 0.607 nan 8.380 nan 0.000 0.596 12 R N -1.961 118.403 120.500 -0.227 0.000 3.868 12 R HA -0.262 4.078 4.340 0.000 0.000 0.476 12 R C -0.624 175.543 176.300 -0.221 0.000 0.241 12 R CA 1.208 57.075 56.100 -0.387 0.000 1.496 12 R CB -1.500 28.415 30.300 -0.641 0.000 1.052 12 R HN 0.928 nan 8.270 nan 0.000 0.541 13 H N -1.220 117.791 119.070 -0.099 0.000 2.754 13 H HA 0.544 5.100 4.556 0.000 0.000 0.352 13 H C 1.082 176.382 175.328 -0.046 0.000 1.213 13 H CA -0.421 55.594 56.048 -0.056 0.000 1.244 13 H CB 0.757 30.501 29.762 -0.030 0.000 1.843 13 H HN 0.682 nan 8.280 nan 0.000 0.587 14 S N 0.665 116.494 115.700 0.216 0.000 2.429 14 S HA -0.370 4.100 4.470 0.000 0.000 0.263 14 S C 2.167 176.836 174.600 0.114 0.000 1.084 14 S CA 3.145 61.405 58.200 0.099 0.000 1.284 14 S CB -1.627 61.598 63.200 0.042 0.000 1.192 14 S HN 0.974 nan 8.310 nan 0.000 0.436 15 S N 1.801 117.636 115.700 0.224 0.000 2.353 15 S HA -0.285 4.186 4.470 0.000 0.000 0.222 15 S C 2.046 176.690 174.600 0.074 0.000 1.035 15 S CA 1.466 59.748 58.200 0.135 0.000 1.025 15 S CB -1.458 61.827 63.200 0.142 0.000 0.902 15 S HN 0.718 nan 8.310 nan 0.000 0.440 16 H N 2.294 121.345 119.070 -0.031 0.000 2.252 16 H HA -0.116 4.440 4.556 0.000 0.000 0.292 16 H C 2.482 177.662 175.328 -0.246 0.000 1.082 16 H CA 2.481 58.386 56.048 -0.237 0.000 1.229 16 H CB -0.697 28.709 29.762 -0.592 0.000 1.353 16 H HN 0.465 nan 8.280 nan 0.000 0.488 17 R N 0.198 120.649 120.500 -0.082 0.000 2.159 17 R HA -0.160 4.180 4.340 0.000 0.000 0.249 17 R C 2.609 178.562 176.300 -0.577 0.000 1.136 17 R CA 1.867 57.772 56.100 -0.324 0.000 0.951 17 R CB -0.654 29.451 30.300 -0.326 0.000 0.876 17 R HN 0.310 nan 8.270 nan 0.000 0.440 18 L N -0.006 120.995 121.223 -0.370 0.000 1.925 18 L HA -0.118 4.222 4.340 0.000 0.000 0.215 18 L C 2.226 178.965 176.870 -0.218 0.000 1.082 18 L CA 2.353 57.003 54.840 -0.317 0.000 0.764 18 L CB -1.675 40.313 42.059 -0.118 0.000 0.887 18 L HN 0.421 nan 8.230 nan 0.000 0.432 19 A N 0.064 122.811 122.820 -0.121 0.000 1.969 19 A HA -0.332 3.988 4.320 0.000 0.000 0.223 19 A C 2.264 179.800 177.584 -0.080 0.000 1.218 19 A CA 2.581 54.563 52.037 -0.091 0.000 0.667 19 A CB -1.220 17.700 19.000 -0.135 0.000 0.826 19 A HN 0.619 nan 8.150 nan 0.000 0.472 20 L N -1.160 120.012 121.223 -0.085 0.000 1.943 20 L HA -0.212 4.128 4.340 0.000 0.000 0.215 20 L C 2.376 179.279 176.870 0.055 0.000 1.074 20 L CA 2.455 57.299 54.840 0.008 0.000 0.759 20 L CB -1.188 40.914 42.059 0.072 0.000 0.888 20 L HN 0.565 nan 8.230 nan 0.000 0.433 21 Y N -0.313 119.832 120.300 -0.258 0.000 2.096 21 Y HA -0.412 4.138 4.550 0.000 0.000 0.276 21 Y C 2.782 178.441 175.900 -0.403 0.000 1.209 21 Y CA 1.441 59.225 58.100 -0.526 0.000 1.137 21 Y CB -0.383 37.428 38.460 -1.082 0.000 0.956 21 Y HN 0.308 nan 8.280 nan 0.000 0.506 22 R N 0.254 120.732 120.500 -0.038 0.000 2.070 22 R HA -0.169 4.171 4.340 0.000 0.000 0.233 22 R C 1.803 178.180 176.300 0.128 0.000 1.137 22 R CA 1.850 58.047 56.100 0.161 0.000 0.945 22 R CB -0.543 29.839 30.300 0.138 0.000 0.845 22 R HN 0.541 nan 8.270 nan 0.000 0.430 23 N N 0.294 119.032 118.700 0.065 0.000 2.381 23 N HA -0.134 4.606 4.740 0.000 0.000 0.182 23 N C 1.654 177.203 175.510 0.066 0.000 1.025 23 N CA 0.468 53.551 53.050 0.054 0.000 0.888 23 N CB 0.089 38.590 38.487 0.024 0.000 0.965 23 N HN 0.332 nan 8.380 nan 0.000 0.438 24 Q N 0.173 120.014 119.800 0.069 0.000 2.331 24 Q HA 0.090 4.430 4.340 0.000 0.000 0.203 24 Q C 1.957 178.015 176.000 0.096 0.000 0.944 24 Q CA 0.406 56.249 55.803 0.067 0.000 0.892 24 Q CB 0.218 28.979 28.738 0.040 0.000 0.983 24 Q HN 0.372 nan 8.270 nan 0.000 0.482 25 A N 1.828 124.737 122.820 0.149 0.000 1.832 25 A HA -0.159 4.161 4.320 0.000 0.000 0.214 25 A C 1.946 179.603 177.584 0.122 0.000 1.204 25 A CA 1.112 53.271 52.037 0.203 0.000 0.606 25 A CB -0.280 18.951 19.000 0.385 0.000 0.849 25 A HN 0.130 nan 8.150 nan 0.000 0.445 26 K N 0.230 120.695 120.400 0.108 0.000 2.077 26 K HA -0.189 4.131 4.320 0.000 0.000 0.213 26 K C 2.400 179.024 176.600 0.040 0.000 1.051 26 K CA 1.854 58.176 56.287 0.059 0.000 0.929 26 K CB -0.403 32.127 32.500 0.049 0.000 0.715 26 K HN 0.438 nan 8.250 nan 0.000 0.451 27 S N 1.550 117.289 115.700 0.065 0.000 2.354 27 S HA -0.155 4.315 4.470 0.000 0.000 0.219 27 S C 1.787 176.454 174.600 0.112 0.000 1.035 27 S CA 1.066 59.323 58.200 0.095 0.000 1.037 27 S CB -0.432 62.843 63.200 0.125 0.000 0.956 27 S HN 0.265 nan 8.310 nan 0.000 0.428 28 L N 0.997 122.281 121.223 0.103 0.000 2.021 28 L HA -0.175 4.165 4.340 0.000 0.000 0.215 28 L C 2.113 179.031 176.870 0.080 0.000 1.074 28 L CA 1.933 56.831 54.840 0.096 0.000 0.760 28 L CB -0.874 41.234 42.059 0.081 0.000 0.889 28 L HN 0.280 nan 8.230 nan 0.000 0.433 29 L N -0.447 120.807 121.223 0.052 0.000 2.005 29 L HA -0.144 4.196 4.340 0.000 0.000 0.207 29 L C 2.622 179.491 176.870 -0.001 0.000 1.072 29 L CA 1.923 56.779 54.840 0.026 0.000 0.744 29 L CB -1.481 40.583 42.059 0.009 0.000 0.895 29 L HN 0.191 nan 8.230 nan 0.000 0.433 30 T N -1.044 113.482 114.554 -0.047 0.000 2.536 30 T HA -0.226 4.124 4.350 0.000 0.000 0.263 30 T C 1.531 176.128 174.700 -0.171 0.000 1.115 30 T CA 1.807 63.815 62.100 -0.154 0.000 1.180 30 T CB -0.277 68.420 68.868 -0.286 0.000 0.864 30 T HN 0.312 nan 8.240 nan 0.000 0.419 31 H N -0.866 118.217 119.070 0.023 0.000 3.446 31 H HA 0.350 4.906 4.556 0.000 0.000 0.314 31 H C 2.085 177.428 175.328 0.024 0.000 1.099 31 H CA 1.323 57.384 56.048 0.021 0.000 1.444 31 H CB -0.622 29.152 29.762 0.020 0.000 1.762 31 H HN 0.525 nan 8.280 nan 0.000 0.986 32 G N -0.798 108.119 108.800 0.195 0.000 3.755 32 G HA2 0.060 4.020 3.960 0.000 0.000 0.180 32 G HA3 0.060 4.020 3.960 0.000 0.000 0.180 32 G C -0.301 174.654 174.900 0.093 0.000 1.374 32 G CA -0.269 44.899 45.100 0.113 0.000 0.860 32 G HN 0.196 nan 8.290 nan 0.000 0.743 33 R N 0.036 120.585 120.500 0.082 0.000 2.686 33 R HA 0.817 5.157 4.340 0.000 0.000 0.286 33 R C -1.044 175.277 176.300 0.036 0.000 0.969 33 R CA -0.437 55.692 56.100 0.049 0.000 0.898 33 R CB 2.181 32.499 30.300 0.029 0.000 1.183 33 R HN 0.094 nan 8.270 nan 0.000 0.456 34 I N 0.594 121.181 120.570 0.029 0.000 2.934 34 I HA 0.483 4.653 4.170 0.000 0.000 0.306 34 I C -0.435 175.685 176.117 0.005 0.000 1.110 34 I CA -0.651 60.660 61.300 0.018 0.000 1.019 34 I CB 2.592 40.619 38.000 0.044 0.000 1.227 34 I HN 0.550 nan 8.210 nan 0.000 0.434 35 T N 2.756 117.307 114.554 -0.004 0.000 2.812 35 T HA 0.723 5.073 4.350 0.000 0.000 0.282 35 T C -0.005 174.695 174.700 -0.000 0.000 0.990 35 T CA -0.548 61.549 62.100 -0.005 0.000 0.960 35 T CB 1.727 70.587 68.868 -0.013 0.000 0.948 35 T HN 0.865 nan 8.240 nan 0.000 0.438 36 T N -1.164 113.390 114.554 0.001 0.000 2.671 36 T HA 0.656 5.006 4.350 0.000 0.000 0.300 36 T C 0.303 175.002 174.700 -0.001 0.000 1.238 36 T CA -0.629 61.473 62.100 0.002 0.000 1.020 36 T CB 0.868 69.740 68.868 0.006 0.000 1.503 36 T HN 0.648 nan 8.240 nan 0.000 0.497 37 T N -0.531 114.023 114.554 -0.001 0.000 2.734 37 T HA 0.240 4.590 4.350 0.000 0.000 0.314 37 T C 1.628 176.325 174.700 -0.005 0.000 1.057 37 T CA 0.238 62.336 62.100 -0.003 0.000 1.047 37 T CB 0.035 68.901 68.868 -0.003 0.000 0.991 37 T HN 0.660 nan 8.240 nan 0.000 0.540 38 V N 2.209 122.120 119.914 -0.006 0.000 2.261 38 V HA -0.024 4.096 4.120 0.000 0.000 0.246 38 V C -0.452 175.636 176.094 -0.010 0.000 1.047 38 V CA 1.481 63.776 62.300 -0.008 0.000 1.015 38 V CB -1.962 29.857 31.823 -0.007 0.000 0.642 38 V HN 0.727 nan 8.190 nan 0.000 0.446 39 P HA -0.109 nan 4.420 nan 0.000 0.215 39 P C 1.651 178.945 177.300 -0.009 0.000 1.157 39 P CA 1.218 64.314 63.100 -0.007 0.000 0.859 39 P CB -0.054 31.645 31.700 -0.001 0.000 0.786 40 K N -0.683 119.716 120.400 -0.002 0.000 2.362 40 K HA -0.159 4.161 4.320 0.000 0.000 0.202 40 K C 1.742 178.325 176.600 -0.030 0.000 1.045 40 K CA 1.346 57.634 56.287 0.002 0.000 0.936 40 K CB -0.379 32.128 32.500 0.012 0.000 0.747 40 K HN 0.042 nan 8.250 nan 0.000 0.467 41 A N 0.638 123.442 122.820 -0.027 0.000 1.884 41 A HA -0.011 4.309 4.320 0.000 0.000 0.212 41 A C 1.520 179.077 177.584 -0.046 0.000 1.265 41 A CA 0.692 52.710 52.037 -0.033 0.000 0.626 41 A CB -0.217 18.773 19.000 -0.017 0.000 0.943 41 A HN 0.130 nan 8.150 nan 0.000 0.466 42 K N -0.362 120.018 120.400 -0.035 0.000 2.588 42 K HA -0.185 4.135 4.320 0.000 0.000 0.196 42 K C 1.440 178.008 176.600 -0.054 0.000 1.044 42 K CA 1.393 57.659 56.287 -0.035 0.000 0.934 42 K CB 0.018 32.504 32.500 -0.023 0.000 0.773 42 K HN 0.481 nan 8.250 nan 0.000 0.489 43 E N -0.065 120.081 120.200 -0.090 0.000 2.206 43 E HA 0.021 4.371 4.350 0.000 0.000 0.195 43 E C 1.521 177.966 176.600 -0.258 0.000 0.935 43 E CA 0.005 56.307 56.400 -0.163 0.000 0.875 43 E CB 0.031 29.622 29.700 -0.182 0.000 0.841 43 E HN -0.026 nan 8.360 nan 0.000 0.477 44 L N 2.120 123.198 121.223 -0.242 0.000 2.043 44 L HA -0.229 4.112 4.340 0.000 0.000 0.212 44 L C 1.996 178.841 176.870 -0.042 0.000 1.075 44 L CA 2.109 56.840 54.840 -0.181 0.000 0.752 44 L CB -1.065 40.941 42.059 -0.088 0.000 0.891 44 L HN 0.206 nan 8.230 nan 0.000 0.432 45 R N -0.634 119.842 120.500 -0.040 0.000 2.196 45 R HA -0.232 4.108 4.340 0.000 0.000 0.234 45 R C 2.150 178.457 176.300 0.011 0.000 1.113 45 R CA 1.888 57.980 56.100 -0.014 0.000 0.899 45 R CB -1.926 28.357 30.300 -0.028 0.000 0.863 45 R HN 0.310 nan 8.270 nan 0.000 0.430 46 G N 0.146 108.947 108.800 0.002 0.000 2.505 46 G HA2 -0.343 3.617 3.960 0.000 0.000 0.220 46 G HA3 -0.343 3.617 3.960 0.000 0.000 0.220 46 G C 1.259 176.210 174.900 0.086 0.000 1.145 46 G CA 0.997 46.113 45.100 0.027 0.000 0.761 46 G HN 0.364 nan 8.290 nan 0.000 0.571 47 F N 0.987 120.886 119.950 -0.085 0.000 2.031 47 F HA -0.095 4.432 4.527 0.000 0.000 0.295 47 F C 2.828 178.643 175.800 0.025 0.000 1.133 47 F CA 1.682 59.657 58.000 -0.042 0.000 1.188 47 F CB -0.729 38.183 39.000 -0.147 0.000 0.974 47 F HN 0.012 nan 8.300 nan 0.000 0.473 48 V N 0.796 120.775 119.914 0.109 0.000 2.231 48 V HA -0.395 3.725 4.120 0.000 0.000 0.250 48 V C 2.163 178.236 176.094 -0.036 0.000 1.058 48 V CA 2.400 64.699 62.300 -0.002 0.000 1.022 48 V CB -0.771 31.087 31.823 0.060 0.000 0.640 48 V HN 0.347 nan 8.190 nan 0.000 0.445 49 D N -1.040 119.386 120.400 0.042 0.000 2.268 49 D HA -0.297 4.343 4.640 0.000 0.000 0.189 49 D C 1.997 178.367 176.300 0.116 0.000 1.010 49 D CA 2.293 56.376 54.000 0.138 0.000 0.862 49 D CB -0.545 40.328 40.800 0.122 0.000 0.943 49 D HN 0.720 nan 8.370 nan 0.000 0.451 50 H N -0.163 118.881 119.070 -0.043 0.000 2.321 50 H HA -0.137 4.419 4.556 0.000 0.000 0.295 50 H C 2.017 177.270 175.328 -0.125 0.000 1.102 50 H CA 1.630 57.630 56.048 -0.081 0.000 1.266 50 H CB -0.570 29.105 29.762 -0.145 0.000 1.363 50 H HN 0.093 nan 8.280 nan 0.000 0.492 51 L N -0.214 120.821 121.223 -0.313 0.000 2.127 51 L HA -0.172 4.168 4.340 0.000 0.000 0.211 51 L C 2.364 179.011 176.870 -0.372 0.000 1.089 51 L CA 0.797 55.403 54.840 -0.390 0.000 0.757 51 L CB -0.497 41.372 42.059 -0.316 0.000 0.899 51 L HN 0.375 nan 8.230 nan 0.000 0.434 52 I N -0.922 119.473 120.570 -0.291 0.000 2.094 52 I HA -0.288 3.882 4.170 0.000 0.000 0.234 52 I C 2.571 178.437 176.117 -0.419 0.000 1.063 52 I CA 1.547 62.623 61.300 -0.373 0.000 1.328 52 I CB -1.381 36.359 38.000 -0.434 0.000 1.058 52 I HN 0.385 nan 8.210 nan 0.000 0.400 53 H N 0.747 119.566 119.070 -0.417 0.000 2.492 53 H HA -0.195 4.361 4.556 0.000 0.000 0.296 53 H C 2.047 177.232 175.328 -0.238 0.000 1.095 53 H CA 1.419 57.311 56.048 -0.259 0.000 1.281 53 H CB 0.072 29.855 29.762 0.034 0.000 1.374 53 H HN 0.162 nan 8.280 nan 0.000 0.545 54 L N 0.318 121.415 121.223 -0.210 0.000 2.162 54 L HA 0.123 4.463 4.340 0.000 0.000 0.205 54 L C 2.508 179.221 176.870 -0.263 0.000 1.086 54 L CA 1.520 56.222 54.840 -0.230 0.000 0.778 54 L CB -0.641 41.158 42.059 -0.434 0.000 0.928 54 L HN 0.207 nan 8.230 nan 0.000 0.446 55 A N -1.305 121.196 122.820 -0.531 0.000 2.206 55 A HA -0.090 4.230 4.320 0.000 0.000 0.211 55 A C 2.143 179.488 177.584 -0.399 0.000 1.158 55 A CA 0.984 52.407 52.037 -1.023 0.000 0.761 55 A CB -0.371 17.886 19.000 -1.237 0.000 0.801 55 A HN 0.330 nan 8.150 nan 0.000 0.473 56 K N 0.835 121.055 120.400 -0.300 0.000 2.002 56 K HA -0.083 4.237 4.320 0.000 0.000 0.209 56 K C 1.102 177.657 176.600 -0.075 0.000 1.048 56 K CA 1.063 57.205 56.287 -0.241 0.000 0.930 56 K CB -0.193 32.042 32.500 -0.442 0.000 0.714 56 K HN 0.566 nan 8.250 nan 0.000 0.438 57 R N -1.600 118.887 120.500 -0.022 0.000 2.738 57 R HA 0.231 4.571 4.340 0.000 0.000 0.275 57 R C 1.342 177.776 176.300 0.223 0.000 1.121 57 R CA 0.310 56.453 56.100 0.072 0.000 1.207 57 R CB 0.168 30.520 30.300 0.087 0.000 1.141 57 R HN 0.364 nan 8.270 nan 0.000 0.571 58 G N 0.086 108.973 108.800 0.146 0.000 2.747 58 G HA2 -0.077 3.883 3.960 0.000 0.000 0.202 58 G HA3 -0.077 3.883 3.960 0.000 0.000 0.202 58 G C -0.529 174.316 174.900 -0.091 0.000 1.090 58 G CA -0.281 44.858 45.100 0.064 0.000 0.779 58 G HN 0.762 nan 8.290 nan 0.000 0.535 59 D N 0.746 121.146 120.400 -0.000 0.000 3.184 59 D HA -0.216 4.424 4.640 0.000 0.000 0.193 59 D C 1.457 177.731 176.300 -0.044 0.000 1.050 59 D CA 0.063 54.065 54.000 0.003 0.000 0.735 59 D CB 0.641 41.493 40.800 0.087 0.000 1.142 59 D HN 0.213 nan 8.370 nan 0.000 0.515 60 L N 1.094 122.287 121.223 -0.049 0.000 2.261 60 L HA -0.253 4.087 4.340 0.000 0.000 0.216 60 L C 2.146 179.035 176.870 0.031 0.000 1.114 60 L CA 1.423 56.224 54.840 -0.064 0.000 0.777 60 L CB -0.279 41.757 42.059 -0.039 0.000 0.910 60 L HN 0.577 nan 8.230 nan 0.000 0.440 61 H N 0.255 119.317 119.070 -0.012 0.000 2.253 61 H HA -0.142 4.414 4.556 0.000 0.000 0.299 61 H C 2.200 177.564 175.328 0.060 0.000 1.064 61 H CA 2.008 58.069 56.048 0.022 0.000 1.264 61 H CB -0.456 29.323 29.762 0.028 0.000 1.371 61 H HN 0.380 nan 8.280 nan 0.000 0.493 62 A N 1.111 123.973 122.820 0.069 0.000 1.971 62 A HA -0.310 4.010 4.320 0.000 0.000 0.222 62 A C 2.485 180.174 177.584 0.173 0.000 1.182 62 A CA 2.164 54.245 52.037 0.074 0.000 0.649 62 A CB -0.878 18.252 19.000 0.217 0.000 0.818 62 A HN 0.554 nan 8.150 nan 0.000 0.458 63 R N -0.602 120.030 120.500 0.221 0.000 2.075 63 R HA -0.114 4.227 4.340 0.000 0.000 0.230 63 R C 2.305 178.672 176.300 0.111 0.000 1.140 63 R CA 1.656 57.914 56.100 0.262 0.000 0.928 63 R CB -0.313 29.920 30.300 -0.112 0.000 0.834 63 R HN 0.522 nan 8.270 nan 0.000 0.429 64 R N 0.196 120.703 120.500 0.011 0.000 2.316 64 R HA -0.146 4.194 4.340 0.000 0.000 0.232 64 R C 1.882 178.158 176.300 -0.040 0.000 1.137 64 R CA 0.724 56.817 56.100 -0.012 0.000 1.012 64 R CB -0.129 30.162 30.300 -0.015 0.000 0.859 64 R HN 0.194 nan 8.270 nan 0.000 0.474 65 L N -1.064 120.112 121.223 -0.077 0.000 2.121 65 L HA -0.052 4.288 4.340 0.000 0.000 0.200 65 L C 2.147 178.994 176.870 -0.038 0.000 1.077 65 L CA 1.086 55.874 54.840 -0.087 0.000 0.766 65 L CB -0.627 41.341 42.059 -0.153 0.000 0.931 65 L HN -0.152 nan 8.230 nan 0.000 0.452 66 V N -0.174 119.714 119.914 -0.043 0.000 2.568 66 V HA -0.249 3.871 4.120 0.000 0.000 0.253 66 V C 2.316 178.403 176.094 -0.011 0.000 1.072 66 V CA 1.142 63.399 62.300 -0.071 0.000 1.084 66 V CB -0.528 31.218 31.823 -0.129 0.000 0.676 66 V HN 0.296 nan 8.190 nan 0.000 0.469 67 L N -0.278 120.960 121.223 0.024 0.000 2.395 67 L HA 0.026 4.366 4.340 0.000 0.000 0.218 67 L C 2.398 179.285 176.870 0.029 0.000 1.130 67 L CA 1.508 56.369 54.840 0.034 0.000 0.826 67 L CB -0.620 41.464 42.059 0.042 0.000 0.941 67 L HN 0.210 nan 8.230 nan 0.000 0.451 68 R N -1.018 119.497 120.500 0.024 0.000 2.119 68 R HA -0.063 4.277 4.340 0.000 0.000 0.222 68 R C 1.284 177.620 176.300 0.059 0.000 1.088 68 R CA 1.066 57.187 56.100 0.036 0.000 0.984 68 R CB -0.058 30.261 30.300 0.032 0.000 0.884 68 R HN 0.362 nan 8.270 nan 0.000 0.447 69 D N 0.559 121.000 120.400 0.068 0.000 2.297 69 D HA 0.058 4.698 4.640 0.000 0.000 0.233 69 D C 0.439 176.800 176.300 0.102 0.000 1.056 69 D CA 0.507 54.580 54.000 0.122 0.000 0.938 69 D CB -0.200 40.694 40.800 0.157 0.000 1.048 69 D HN -0.060 nan 8.370 nan 0.000 0.442 70 L N 1.972 123.241 121.223 0.077 0.000 2.562 70 L HA 0.080 4.420 4.340 0.000 0.000 0.271 70 L C 1.095 177.992 176.870 0.045 0.000 1.167 70 L CA -0.026 54.851 54.840 0.061 0.000 0.917 70 L CB 0.388 42.468 42.059 0.035 0.000 1.187 70 L HN -0.023 nan 8.230 nan 0.000 0.482 71 Q N 0.838 120.664 119.800 0.042 0.000 2.403 71 Q HA 0.003 4.344 4.340 0.000 0.000 0.203 71 Q C -0.043 175.972 176.000 0.025 0.000 0.932 71 Q CA 0.273 56.095 55.803 0.032 0.000 0.945 71 Q CB 0.116 28.871 28.738 0.029 0.000 1.045 71 Q HN 0.555 nan 8.270 nan 0.000 0.511 72 D N -0.744 119.670 120.400 0.023 0.000 2.325 72 D HA 0.027 4.667 4.640 0.000 0.000 0.251 72 D C 0.931 177.244 176.300 0.021 0.000 1.196 72 D CA -0.088 53.922 54.000 0.017 0.000 0.866 72 D CB 1.371 42.177 40.800 0.010 0.000 1.101 72 D HN -0.070 nan 8.370 nan 0.000 0.476 73 V N 4.916 124.841 119.914 0.019 0.000 2.261 73 V HA -0.205 3.915 4.120 0.000 0.000 0.246 73 V C 2.313 178.420 176.094 0.022 0.000 1.047 73 V CA 1.580 63.892 62.300 0.021 0.000 1.015 73 V CB -0.606 31.224 31.823 0.013 0.000 0.642 73 V HN 0.566 nan 8.190 nan 0.000 0.446 74 K N -0.416 119.992 120.400 0.013 0.000 2.515 74 K HA -0.054 4.266 4.320 0.000 0.000 0.196 74 K C 1.825 178.431 176.600 0.011 0.000 1.038 74 K CA 0.605 56.898 56.287 0.010 0.000 0.967 74 K CB -0.011 32.491 32.500 0.003 0.000 0.780 74 K HN 0.337 nan 8.250 nan 0.000 0.483 75 L N -0.074 121.158 121.223 0.015 0.000 2.316 75 L HA 0.013 4.353 4.340 0.000 0.000 0.207 75 L C 1.887 178.773 176.870 0.026 0.000 1.070 75 L CA 0.794 55.640 54.840 0.010 0.000 0.820 75 L CB -0.589 41.472 42.059 0.003 0.000 0.992 75 L HN 0.026 nan 8.230 nan 0.000 0.466 76 V N 1.008 120.950 119.914 0.047 0.000 2.380 76 V HA -0.315 3.805 4.120 0.000 0.000 0.251 76 V C 2.751 178.930 176.094 0.142 0.000 1.063 76 V CA 1.705 64.061 62.300 0.094 0.000 1.055 76 V CB -0.235 31.667 31.823 0.131 0.000 0.657 76 V HN 0.473 nan 8.190 nan 0.000 0.455 77 R N -0.149 120.409 120.500 0.098 0.000 2.109 77 R HA -0.246 4.094 4.340 0.000 0.000 0.227 77 R C 2.427 178.774 176.300 0.078 0.000 1.132 77 R CA 2.102 58.257 56.100 0.092 0.000 0.907 77 R CB -0.758 29.568 30.300 0.043 0.000 0.825 77 R HN 0.423 nan 8.270 nan 0.000 0.432 78 K N 0.862 121.284 120.400 0.037 0.000 2.206 78 K HA -0.246 4.074 4.320 0.000 0.000 0.211 78 K C 2.074 178.680 176.600 0.010 0.000 1.047 78 K CA 1.635 57.931 56.287 0.016 0.000 0.933 78 K CB -0.237 32.264 32.500 0.001 0.000 0.721 78 K HN 0.183 nan 8.250 nan 0.000 0.471 79 L N -0.450 120.776 121.223 0.005 0.000 1.925 79 L HA -0.171 4.169 4.340 0.000 0.000 0.214 79 L C 2.065 178.901 176.870 -0.057 0.000 1.091 79 L CA 1.430 56.233 54.840 -0.063 0.000 0.768 79 L CB -0.520 41.450 42.059 -0.147 0.000 0.887 79 L HN 0.148 nan 8.230 nan 0.000 0.433 80 F N 1.130 121.051 119.950 -0.049 0.000 2.024 80 F HA -0.306 4.221 4.527 0.000 0.000 0.296 80 F C 1.153 176.922 175.800 -0.052 0.000 1.137 80 F CA 1.867 59.834 58.000 -0.055 0.000 1.200 80 F CB -0.669 38.301 39.000 -0.049 0.000 0.954 80 F HN 0.406 nan 8.300 nan 0.000 0.497 81 D N -0.520 119.989 120.400 0.182 0.000 2.518 81 D HA 0.263 4.903 4.640 0.000 0.000 0.230 81 D C 0.367 176.684 176.300 0.028 0.000 1.138 81 D CA 0.034 54.080 54.000 0.077 0.000 0.964 81 D CB 0.863 41.694 40.800 0.052 0.000 1.011 81 D HN 0.647 nan 8.370 nan 0.000 0.517 82 E N 0.065 120.265 120.200 -0.000 0.000 1.547 82 E HA -0.155 4.195 4.350 0.000 0.000 0.237 82 E C 0.516 177.081 176.600 -0.058 0.000 1.060 82 E CA -0.144 56.240 56.400 -0.026 0.000 1.460 82 E CB -0.620 29.072 29.700 -0.012 0.000 4.261 82 E HN 0.122 nan 8.360 nan 0.000 0.827 83 I N 1.831 122.373 120.570 -0.046 0.000 2.494 83 I HA 0.099 4.269 4.170 0.000 0.000 0.250 83 I C 2.637 178.714 176.117 -0.067 0.000 1.112 83 I CA 1.575 62.846 61.300 -0.050 0.000 1.438 83 I CB -1.216 36.783 38.000 -0.002 0.000 1.111 83 I HN 0.289 nan 8.210 nan 0.000 0.431 84 A N 1.717 124.500 122.820 -0.062 0.000 1.930 84 A HA -0.059 4.261 4.320 0.000 0.000 0.217 84 A C 0.139 177.672 177.584 -0.084 0.000 1.175 84 A CA 1.306 53.303 52.037 -0.066 0.000 0.627 84 A CB -1.877 17.033 19.000 -0.150 0.000 0.815 84 A HN 0.246 nan 8.150 nan 0.000 0.443 85 P HA -0.188 nan 4.420 nan 0.000 0.216 85 P C 1.074 178.279 177.300 -0.158 0.000 1.153 85 P CA 1.187 64.233 63.100 -0.091 0.000 0.858 85 P CB -0.172 31.486 31.700 -0.070 0.000 0.789 86 R N -1.975 118.341 120.500 -0.307 0.000 2.397 86 R HA -0.098 4.242 4.340 0.000 0.000 0.213 86 R C 0.402 176.326 176.300 -0.626 0.000 1.102 86 R CA 0.946 56.751 56.100 -0.492 0.000 1.040 86 R CB -0.480 29.415 30.300 -0.676 0.000 0.844 86 R HN 0.401 nan 8.270 nan 0.000 0.478 87 Y N -1.596 118.684 120.300 -0.033 0.000 2.717 87 Y HA 0.237 4.787 4.550 0.000 0.000 0.250 87 Y C 1.632 177.528 175.900 -0.007 0.000 1.149 87 Y CA -1.020 57.086 58.100 0.010 0.000 1.211 87 Y CB -0.071 38.359 38.460 -0.049 0.000 1.289 87 Y HN -0.162 nan 8.280 nan 0.000 0.552 88 R N 1.164 121.698 120.500 0.056 0.000 2.112 88 R HA -0.167 4.173 4.340 0.000 0.000 0.242 88 R C -0.254 176.081 176.300 0.059 0.000 1.137 88 R CA 2.083 58.198 56.100 0.024 0.000 0.944 88 R CB -0.192 30.106 30.300 -0.003 0.000 0.857 88 R HN 0.270 nan 8.270 nan 0.000 0.435 89 D N 0.483 120.928 120.400 0.075 0.000 2.889 89 D HA 0.084 4.724 4.640 0.000 0.000 0.243 89 D C -0.331 176.039 176.300 0.118 0.000 1.270 89 D CA 0.064 54.111 54.000 0.078 0.000 0.838 89 D CB 0.155 40.985 40.800 0.051 0.000 1.040 89 D HN 0.098 nan 8.370 nan 0.000 0.480 90 R N 0.939 121.554 120.500 0.192 0.000 2.534 90 R HA 0.191 4.531 4.340 0.000 0.000 0.301 90 R C -0.232 176.184 176.300 0.193 0.000 0.961 90 R CA -0.495 55.736 56.100 0.218 0.000 0.871 90 R CB 1.510 32.038 30.300 0.379 0.000 1.170 90 R HN -0.059 nan 8.270 nan 0.000 0.446 91 Q N 2.942 122.780 119.800 0.064 0.000 3.150 91 Q HA 0.214 4.554 4.340 0.000 0.000 0.297 91 Q C -0.143 175.782 176.000 -0.124 0.000 1.382 91 Q CA 0.393 56.214 55.803 0.030 0.000 1.059 91 Q CB 0.435 29.185 28.738 0.020 0.000 1.559 91 Q HN 0.968 nan 8.270 nan 0.000 0.548 92 G N 0.301 108.892 108.800 -0.350 0.000 2.782 92 G HA2 -0.150 3.810 3.960 0.000 0.000 0.228 92 G HA3 -0.150 3.810 3.960 0.000 0.000 0.228 92 G C 0.350 174.662 174.900 -0.980 0.000 1.372 92 G CA -0.350 44.233 45.100 -0.862 0.000 0.862 92 G HN 1.171 nan 8.290 nan 0.000 0.547 93 G N -1.977 106.381 108.800 -0.737 0.000 2.333 93 G HA2 -0.108 3.852 3.960 0.000 0.000 0.296 93 G HA3 -0.108 3.852 3.960 0.000 0.000 0.296 93 G C 0.486 175.102 174.900 -0.475 0.000 1.059 93 G CA 1.208 46.043 45.100 -0.442 0.000 1.050 93 G HN 1.730 nan 8.290 nan 0.000 0.508 94 Y N -0.364 119.792 120.300 -0.240 0.000 2.477 94 Y HA 0.426 4.976 4.550 0.000 0.000 0.303 94 Y C 1.669 177.364 175.900 -0.341 0.000 1.202 94 Y CA 0.710 58.508 58.100 -0.502 0.000 1.282 94 Y CB 0.537 38.574 38.460 -0.704 0.000 1.071 94 Y HN 0.385 nan 8.280 nan 0.000 0.510 95 T N 0.007 114.503 114.554 -0.097 0.000 2.889 95 T HA 0.504 4.854 4.350 0.000 0.000 0.315 95 T C -1.461 173.221 174.700 -0.029 0.000 1.291 95 T CA -0.862 61.217 62.100 -0.036 0.000 1.028 95 T CB 1.714 70.575 68.868 -0.012 0.000 1.235 95 T HN 0.200 nan 8.240 nan 0.000 0.491 96 R N 1.750 122.248 120.500 -0.004 0.000 2.854 96 R HA 0.866 5.206 4.340 0.000 0.000 0.271 96 R C -1.831 174.468 176.300 -0.002 0.000 0.996 96 R CA -0.691 55.406 56.100 -0.004 0.000 0.961 96 R CB 1.858 32.163 30.300 0.008 0.000 1.182 96 R HN 0.438 nan 8.270 nan 0.000 0.479 97 V N 4.818 124.728 119.914 -0.006 0.000 2.555 97 V HA 0.319 4.439 4.120 0.000 0.000 0.283 97 V C -0.932 175.159 176.094 -0.005 0.000 1.020 97 V CA -0.578 61.718 62.300 -0.006 0.000 0.883 97 V CB 1.558 33.374 31.823 -0.012 0.000 1.030 97 V HN 0.610 nan 8.190 nan 0.000 0.448 98 L N 5.156 126.378 121.223 -0.002 0.000 2.296 98 L HA 0.571 4.911 4.340 0.000 0.000 0.286 98 L C 0.243 177.111 176.870 -0.003 0.000 1.023 98 L CA -0.661 54.178 54.840 -0.002 0.000 0.812 98 L CB 1.753 43.812 42.059 0.001 0.000 1.223 98 L HN 0.501 nan 8.230 nan 0.000 0.421 99 K N 4.545 124.943 120.400 -0.004 0.000 2.298 99 K HA 0.461 4.781 4.320 0.000 0.000 0.280 99 K C -0.595 176.003 176.600 -0.003 0.000 1.032 99 K CA -0.407 55.878 56.287 -0.004 0.000 0.958 99 K CB 0.926 33.423 32.500 -0.004 0.000 0.978 99 K HN 0.418 nan 8.250 nan 0.000 0.472 100 L N 1.251 122.472 121.223 -0.003 0.000 2.448 100 L HA 0.562 4.902 4.340 0.000 0.000 0.258 100 L C 0.423 177.291 176.870 -0.003 0.000 1.104 100 L CA -1.069 53.769 54.840 -0.003 0.000 0.800 100 L CB 0.945 43.001 42.059 -0.004 0.000 1.241 100 L HN 0.703 nan 8.230 nan 0.000 0.472 101 A N -0.321 122.498 122.820 -0.003 0.000 2.281 101 A HA 0.578 4.898 4.320 0.000 0.000 0.329 101 A C -0.714 176.868 177.584 -0.003 0.000 1.122 101 A CA -0.341 51.695 52.037 -0.003 0.000 0.850 101 A CB 0.681 19.679 19.000 -0.003 0.000 1.207 101 A HN 0.817 nan 8.150 nan 0.000 0.495 102 E N -0.602 119.596 120.200 -0.003 0.000 7.423 102 E HA -0.148 4.202 4.350 0.000 0.000 0.390 102 E C -0.327 176.270 176.600 -0.004 0.000 0.628 102 E CA 0.844 57.242 56.400 -0.003 0.000 1.042 102 E CB -0.417 29.281 29.700 -0.003 0.000 0.940 102 E HN 0.825 nan 8.360 nan 0.000 0.271 103 R N 2.455 122.953 120.500 -0.004 0.000 2.700 103 R HA 0.630 4.970 4.340 0.000 0.000 0.253 103 R C -0.089 176.208 176.300 -0.004 0.000 1.091 103 R CA -1.105 54.993 56.100 -0.004 0.000 1.104 103 R CB 0.818 31.116 30.300 -0.004 0.000 1.202 103 R HN 0.338 nan 8.270 nan 0.000 0.532 104 R N 0.979 121.477 120.500 -0.004 0.000 2.446 104 R HA -0.003 4.337 4.340 0.000 0.000 0.325 104 R C -0.438 175.860 176.300 -0.004 0.000 0.997 104 R CA 0.308 56.406 56.100 -0.004 0.000 1.010 104 R CB 0.271 30.569 30.300 -0.004 0.000 0.946 104 R HN 0.450 nan 8.270 nan 0.000 0.422 105 R N 3.039 123.537 120.500 -0.004 0.000 2.308 105 R HA 0.251 4.592 4.340 0.000 0.000 0.325 105 R C 0.594 176.892 176.300 -0.003 0.000 1.161 105 R CA 0.321 56.419 56.100 -0.003 0.000 1.022 105 R CB 1.088 31.387 30.300 -0.003 0.000 1.091 105 R HN 0.913 nan 8.270 nan 0.000 0.497 106 G N 1.939 110.737 108.800 -0.003 0.000 4.511 106 G HA2 -0.112 3.848 3.960 0.000 0.000 0.220 106 G HA3 -0.112 3.848 3.960 0.000 0.000 0.220 106 G C -0.104 174.794 174.900 -0.004 0.000 0.733 106 G CA 0.118 45.216 45.100 -0.003 0.000 0.897 106 G HN 0.643 nan 8.290 nan 0.000 0.691 107 D N -1.597 118.801 120.400 -0.004 0.000 3.360 107 D HA 0.143 4.783 4.640 0.000 0.000 0.383 107 D C 1.122 177.419 176.300 -0.005 0.000 1.046 107 D CA 0.731 54.728 54.000 -0.005 0.000 0.932 107 D CB -1.176 39.620 40.800 -0.006 0.000 1.778 107 D HN 1.337 nan 8.370 nan 0.000 0.293 108 G N 0.799 109.596 108.800 -0.004 0.000 2.357 108 G HA2 0.168 4.128 3.960 0.000 0.000 0.282 108 G HA3 0.168 4.128 3.960 0.000 0.000 0.282 108 G C 0.387 175.284 174.900 -0.005 0.000 0.910 108 G CA 0.460 45.557 45.100 -0.004 0.000 1.267 108 G HN 1.178 nan 8.290 nan 0.000 0.476 109 A N 2.506 125.323 122.820 -0.005 0.000 2.285 109 A HA 0.822 5.142 4.320 0.000 0.000 0.310 109 A C -1.385 176.196 177.584 -0.005 0.000 1.266 109 A CA -1.603 50.431 52.037 -0.005 0.000 0.832 109 A CB 1.682 20.678 19.000 -0.006 0.000 1.163 109 A HN 0.327 nan 8.150 nan 0.000 0.499 110 P HA 0.087 nan 4.420 nan 0.000 0.264 110 P C -0.524 176.773 177.300 -0.005 0.000 1.183 110 P CA 0.606 63.703 63.100 -0.005 0.000 0.763 110 P CB 0.641 32.338 31.700 -0.005 0.000 0.807 111 L N 2.109 123.329 121.223 -0.005 0.000 2.331 111 L HA 0.826 5.166 4.340 0.000 0.000 0.268 111 L C 0.691 177.559 176.870 -0.005 0.000 1.015 111 L CA -0.837 54.000 54.840 -0.005 0.000 0.807 111 L CB 1.582 43.638 42.059 -0.005 0.000 1.293 111 L HN 0.460 nan 8.230 nan 0.000 0.451 112 A N 0.775 123.592 122.820 -0.004 0.000 2.567 112 A HA 0.807 5.127 4.320 0.000 0.000 0.289 112 A C -2.004 175.578 177.584 -0.003 0.000 1.177 112 A CA -0.448 51.587 52.037 -0.004 0.000 0.694 112 A CB 1.731 20.728 19.000 -0.005 0.000 1.292 112 A HN 0.423 nan 8.150 nan 0.000 0.425 113 L N 0.397 121.619 121.223 -0.002 0.000 2.381 113 L HA 0.723 5.063 4.340 0.000 0.000 0.274 113 L C -1.387 175.485 176.870 0.004 0.000 0.988 113 L CA -0.449 54.392 54.840 0.001 0.000 0.824 113 L CB 1.742 43.802 42.059 0.002 0.000 1.263 113 L HN 0.425 nan 8.230 nan 0.000 0.410 114 V N 5.101 125.020 119.914 0.008 0.000 2.357 114 V HA 0.535 4.655 4.120 0.000 0.000 0.284 114 V C -0.127 175.981 176.094 0.024 0.000 1.018 114 V CA -0.532 61.775 62.300 0.012 0.000 0.841 114 V CB 1.339 33.168 31.823 0.011 0.000 0.991 114 V HN 0.843 nan 8.190 nan 0.000 0.437 115 E N 3.789 124.005 120.200 0.027 0.000 2.281 115 E HA 0.584 4.934 4.350 0.000 0.000 0.262 115 E C -1.207 175.425 176.600 0.054 0.000 0.933 115 E CA -0.940 55.485 56.400 0.041 0.000 0.809 115 E CB 2.071 31.794 29.700 0.038 0.000 1.242 115 E HN 0.570 nan 8.360 nan 0.000 0.418 116 L N 3.562 124.833 121.223 0.081 0.000 2.295 116 L HA 0.203 4.543 4.340 0.000 0.000 0.288 116 L C -0.217 176.750 176.870 0.162 0.000 1.079 116 L CA -0.615 54.297 54.840 0.120 0.000 0.830 116 L CB 1.117 43.270 42.059 0.156 0.000 1.200 116 L HN 0.472 nan 8.230 nan 0.000 0.438 117 V N 4.125 124.113 119.914 0.123 0.000 2.877 117 V HA -0.194 3.926 4.120 0.000 0.000 0.294 117 V C 0.328 176.585 176.094 0.272 0.000 1.280 117 V CA 1.205 63.593 62.300 0.146 0.000 1.372 117 V CB 0.691 32.550 31.823 0.060 0.000 0.867 117 V HN 0.786 nan 8.190 nan 0.000 0.513 118 E N 0.000 120.303 120.200 0.171 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.484 56.400 0.140 0.000 0.976 118 E CB 0.000 29.757 29.700 0.095 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440