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 3kno_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 0.000 176.232 176.300 -0.114 0.000 0.893 2 R CA 0.000 56.012 56.100 -0.146 0.000 0.921 2 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 3 H N 0.848 119.919 119.070 0.002 0.000 1.602 3 H HA 0.018 4.574 4.556 -0.000 0.000 0.294 3 H C 0.461 175.790 175.328 0.002 0.000 2.063 3 H CA 0.785 56.834 56.048 0.002 0.000 1.257 3 H CB 0.036 29.800 29.762 0.002 0.000 1.680 3 H HN 0.482 nan 8.280 nan 0.000 0.443 4 L N 1.083 122.401 121.223 0.157 0.000 4.659 4 L HA -0.301 4.039 4.340 0.000 0.000 0.579 4 L C 0.149 177.049 176.870 0.049 0.000 0.948 4 L CA 1.030 55.915 54.840 0.074 0.000 0.465 4 L CB 0.002 42.094 42.059 0.054 0.000 0.399 4 L HN 0.703 nan 8.230 nan 0.000 1.160 5 K N 1.643 122.065 120.400 0.037 0.000 2.612 5 K HA 0.204 4.524 4.320 0.000 0.000 0.199 5 K C -0.484 176.127 176.600 0.018 0.000 1.520 5 K CA 0.541 56.843 56.287 0.024 0.000 1.039 5 K CB 0.490 33.003 32.500 0.022 0.000 1.286 5 K HN 0.941 nan 8.250 nan 0.000 0.622 6 S N -2.342 113.369 115.700 0.019 0.000 2.653 6 S HA 0.520 4.990 4.470 0.000 0.000 0.264 6 S C -0.291 174.316 174.600 0.012 0.000 1.070 6 S CA -0.426 57.782 58.200 0.012 0.000 0.885 6 S CB -0.129 63.077 63.200 0.011 0.000 1.157 6 S HN 0.750 nan 8.310 nan 0.000 0.479 7 G N 0.636 109.441 108.800 0.007 0.000 2.967 7 G HA2 0.088 4.048 3.960 0.000 0.000 0.684 7 G HA3 0.088 4.048 3.960 0.000 0.000 0.684 7 G C -0.796 174.108 174.900 0.007 0.000 1.596 7 G CA -0.103 45.000 45.100 0.006 0.000 1.102 7 G HN 0.753 nan 8.290 nan 0.000 0.596 8 R N 1.123 121.627 120.500 0.007 0.000 2.711 8 R HA 0.396 4.736 4.340 0.000 0.000 0.284 8 R C 0.731 177.041 176.300 0.015 0.000 0.968 8 R CA -0.468 55.637 56.100 0.008 0.000 0.924 8 R CB 1.426 31.728 30.300 0.003 0.000 1.162 8 R HN 1.044 nan 8.270 nan 0.000 0.465 9 K N 1.789 122.197 120.400 0.013 0.000 2.450 9 K HA -0.194 4.126 4.320 0.000 0.000 0.248 9 K C -0.820 175.796 176.600 0.026 0.000 1.056 9 K CA 1.039 57.335 56.287 0.015 0.000 1.120 9 K CB -0.239 32.271 32.500 0.017 0.000 0.717 9 K HN 0.433 nan 8.250 nan 0.000 0.433 10 L N 2.158 123.382 121.223 0.003 0.000 2.617 10 L HA 0.223 4.563 4.340 0.000 0.000 0.259 10 L C -0.634 176.211 176.870 -0.043 0.000 0.995 10 L CA -0.709 54.121 54.840 -0.017 0.000 0.899 10 L CB 1.487 43.529 42.059 -0.029 0.000 1.181 10 L HN 0.674 nan 8.230 nan 0.000 0.437 11 N N 4.203 122.867 118.700 -0.060 0.000 3.044 11 N HA 0.521 5.261 4.740 0.000 0.000 0.254 11 N C -0.590 174.841 175.510 -0.132 0.000 1.253 11 N CA -0.033 52.973 53.050 -0.072 0.000 0.944 11 N CB 0.602 39.059 38.487 -0.050 0.000 1.217 11 N HN 0.722 nan 8.380 nan 0.000 0.498 12 R N -0.385 120.035 120.500 -0.133 0.000 3.247 12 R HA 0.043 4.383 4.340 0.000 0.000 0.272 12 R C -1.572 174.674 176.300 -0.091 0.000 0.916 12 R CA -0.772 55.216 56.100 -0.186 0.000 0.799 12 R CB 0.329 30.354 30.300 -0.458 0.000 1.579 12 R HN 0.498 nan 8.270 nan 0.000 0.469 13 H N -0.356 118.721 119.070 0.012 0.000 2.551 13 H HA 0.402 4.958 4.556 0.000 0.000 0.321 13 H C 0.752 176.070 175.328 -0.017 0.000 1.028 13 H CA -0.170 55.876 56.048 -0.004 0.000 1.215 13 H CB 1.679 31.447 29.762 0.011 0.000 1.414 13 H HN 0.766 nan 8.280 nan 0.000 0.480 14 S N 3.122 118.858 115.700 0.061 0.000 2.052 14 S HA -0.461 4.009 4.470 0.000 0.000 0.516 14 S C 2.229 176.821 174.600 -0.014 0.000 0.943 14 S CA 3.101 61.301 58.200 0.001 0.000 3.205 14 S CB -1.937 61.281 63.200 0.029 0.000 2.252 14 S HN 1.196 nan 8.310 nan 0.000 0.554 15 S N 1.954 117.705 115.700 0.085 0.000 2.408 15 S HA -0.407 4.063 4.470 0.000 0.000 0.241 15 S C 1.795 176.402 174.600 0.012 0.000 1.080 15 S CA 2.287 60.525 58.200 0.064 0.000 1.109 15 S CB -1.527 61.757 63.200 0.141 0.000 0.966 15 S HN 0.873 nan 8.310 nan 0.000 0.449 16 H N 2.267 121.211 119.070 -0.209 0.000 2.276 16 H HA 0.124 4.680 4.556 0.000 0.000 0.301 16 H C 2.461 177.580 175.328 -0.349 0.000 1.073 16 H CA 2.164 58.003 56.048 -0.348 0.000 1.311 16 H CB -0.723 28.613 29.762 -0.709 0.000 1.379 16 H HN 0.503 nan 8.280 nan 0.000 0.494 17 R N 0.065 120.324 120.500 -0.402 0.000 2.139 17 R HA -0.106 4.234 4.340 0.000 0.000 0.243 17 R C 2.224 178.027 176.300 -0.830 0.000 1.145 17 R CA 1.161 56.891 56.100 -0.617 0.000 0.976 17 R CB -0.230 29.797 30.300 -0.455 0.000 0.866 17 R HN 0.305 nan 8.270 nan 0.000 0.449 18 L N 0.527 121.462 121.223 -0.480 0.000 1.971 18 L HA -0.045 4.295 4.340 0.000 0.000 0.208 18 L C 2.323 179.008 176.870 -0.309 0.000 1.083 18 L CA 2.135 56.730 54.840 -0.409 0.000 0.753 18 L CB -1.514 40.429 42.059 -0.193 0.000 0.893 18 L HN 0.325 nan 8.230 nan 0.000 0.436 19 A N -0.080 122.654 122.820 -0.143 0.000 2.054 19 A HA -0.286 4.034 4.320 0.000 0.000 0.223 19 A C 2.200 179.770 177.584 -0.024 0.000 1.169 19 A CA 2.128 54.143 52.037 -0.037 0.000 0.655 19 A CB -0.885 18.122 19.000 0.011 0.000 0.812 19 A HN 0.566 nan 8.150 nan 0.000 0.462 20 L N -1.168 119.970 121.223 -0.142 0.000 1.948 20 L HA -0.169 4.171 4.340 0.000 0.000 0.212 20 L C 2.406 179.336 176.870 0.099 0.000 1.074 20 L CA 2.243 57.027 54.840 -0.094 0.000 0.753 20 L CB -0.904 40.971 42.059 -0.307 0.000 0.888 20 L HN 0.539 nan 8.230 nan 0.000 0.432 21 Y N -0.237 120.054 120.300 -0.014 0.000 2.096 21 Y HA -0.390 4.160 4.550 0.000 0.000 0.278 21 Y C 2.763 178.862 175.900 0.332 0.000 1.192 21 Y CA 1.319 59.480 58.100 0.103 0.000 1.143 21 Y CB -0.491 37.831 38.460 -0.230 0.000 0.963 21 Y HN 0.259 nan 8.280 nan 0.000 0.505 22 R N 0.499 121.255 120.500 0.427 0.000 2.112 22 R HA -0.218 4.122 4.340 0.000 0.000 0.242 22 R C 1.438 177.872 176.300 0.224 0.000 1.137 22 R CA 2.072 58.396 56.100 0.373 0.000 0.944 22 R CB -0.708 29.719 30.300 0.211 0.000 0.857 22 R HN 0.547 nan 8.270 nan 0.000 0.435 23 N N 0.354 119.152 118.700 0.162 0.000 2.575 23 N HA -0.074 4.666 4.740 0.000 0.000 0.192 23 N C 1.055 176.638 175.510 0.121 0.000 1.200 23 N CA 0.177 53.295 53.050 0.114 0.000 0.897 23 N CB 0.259 38.798 38.487 0.087 0.000 0.990 23 N HN 0.323 nan 8.380 nan 0.000 0.449 24 Q N -0.818 119.083 119.800 0.168 0.000 2.245 24 Q HA 0.262 4.602 4.340 0.000 0.000 0.236 24 Q C 1.217 177.282 176.000 0.107 0.000 0.842 24 Q CA -0.009 55.883 55.803 0.147 0.000 0.945 24 Q CB 0.842 29.694 28.738 0.191 0.000 1.122 24 Q HN 0.377 nan 8.270 nan 0.000 0.506 25 A N 0.723 123.603 122.820 0.099 0.000 2.013 25 A HA 0.068 4.388 4.320 0.000 0.000 0.204 25 A C 1.722 179.281 177.584 -0.041 0.000 1.262 25 A CA 0.264 52.281 52.037 -0.033 0.000 0.800 25 A CB 0.138 19.017 19.000 -0.203 0.000 0.909 25 A HN 0.003 nan 8.150 nan 0.000 0.472 26 K N 0.914 121.317 120.400 0.006 0.000 2.360 26 K HA -0.114 4.206 4.320 0.000 0.000 0.201 26 K C 1.706 178.288 176.600 -0.031 0.000 1.046 26 K CA 1.598 57.878 56.287 -0.012 0.000 0.940 26 K CB -0.052 32.462 32.500 0.023 0.000 0.748 26 K HN 0.641 nan 8.250 nan 0.000 0.465 27 S N 0.501 116.201 115.700 -0.001 0.000 2.620 27 S HA 0.018 4.488 4.470 0.000 0.000 0.234 27 S C 1.651 176.261 174.600 0.017 0.000 1.064 27 S CA -0.392 57.812 58.200 0.007 0.000 0.920 27 S CB -0.364 62.896 63.200 0.100 0.000 0.826 27 S HN 0.109 nan 8.310 nan 0.000 0.557 28 L N 1.516 122.760 121.223 0.035 0.000 2.103 28 L HA -0.114 4.226 4.340 0.000 0.000 0.215 28 L C 1.953 178.823 176.870 0.000 0.000 1.080 28 L CA 1.808 56.667 54.840 0.033 0.000 0.764 28 L CB -1.108 40.955 42.059 0.005 0.000 0.890 28 L HN 0.261 nan 8.230 nan 0.000 0.435 29 L N -0.275 120.918 121.223 -0.049 0.000 2.023 29 L HA -0.118 4.222 4.340 0.000 0.000 0.205 29 L C 2.634 179.445 176.870 -0.099 0.000 1.073 29 L CA 2.012 56.807 54.840 -0.074 0.000 0.745 29 L CB -1.377 40.620 42.059 -0.104 0.000 0.900 29 L HN 0.149 nan 8.230 nan 0.000 0.435 30 T N -1.389 113.062 114.554 -0.172 0.000 2.822 30 T HA -0.197 4.153 4.350 0.000 0.000 0.270 30 T C 1.465 175.892 174.700 -0.454 0.000 1.064 30 T CA 1.582 63.480 62.100 -0.337 0.000 1.131 30 T CB -0.170 68.417 68.868 -0.469 0.000 0.858 30 T HN 0.366 nan 8.240 nan 0.000 0.483 31 H N -2.221 116.851 119.070 0.002 0.000 3.205 31 H HA 0.346 4.902 4.556 0.000 0.000 0.252 31 H C 2.038 177.371 175.328 0.008 0.000 1.015 31 H CA 0.781 56.832 56.048 0.005 0.000 1.192 31 H CB 0.651 30.417 29.762 0.007 0.000 1.474 31 H HN 0.472 nan 8.280 nan 0.000 0.484 32 G N 1.126 109.991 108.800 0.108 0.000 2.527 32 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 32 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 32 G C 0.303 175.247 174.900 0.074 0.000 1.177 32 G CA 0.123 45.270 45.100 0.079 0.000 0.695 32 G HN 0.320 nan 8.290 nan 0.000 0.517 33 R N 0.056 120.608 120.500 0.086 0.000 2.621 33 R HA 0.834 5.174 4.340 0.000 0.000 0.292 33 R C -0.466 175.869 176.300 0.058 0.000 0.969 33 R CA -0.514 55.619 56.100 0.056 0.000 0.887 33 R CB 1.682 32.002 30.300 0.033 0.000 1.180 33 R HN 0.265 nan 8.270 nan 0.000 0.450 34 I N 1.154 121.750 120.570 0.043 0.000 2.865 34 I HA 0.462 4.633 4.170 0.000 0.000 0.302 34 I C -0.587 175.544 176.117 0.024 0.000 1.140 34 I CA -0.694 60.630 61.300 0.040 0.000 1.021 34 I CB 2.503 40.537 38.000 0.056 0.000 1.233 34 I HN 0.664 nan 8.210 nan 0.000 0.427 35 T N 0.414 114.978 114.554 0.017 0.000 2.906 35 T HA 0.657 5.007 4.350 0.000 0.000 0.302 35 T C -0.029 174.681 174.700 0.016 0.000 1.002 35 T CA -0.646 61.461 62.100 0.012 0.000 0.988 35 T CB 1.673 70.543 68.868 0.004 0.000 0.972 35 T HN 0.804 nan 8.240 nan 0.000 0.447 36 T N -0.818 113.748 114.554 0.019 0.000 2.572 36 T HA 0.741 5.091 4.350 0.000 0.000 0.244 36 T C 0.515 175.225 174.700 0.016 0.000 0.860 36 T CA -0.209 61.903 62.100 0.021 0.000 1.125 36 T CB 0.859 69.746 68.868 0.031 0.000 1.491 36 T HN 0.727 nan 8.240 nan 0.000 0.532 37 T N -0.817 113.747 114.554 0.017 0.000 2.849 37 T HA 0.424 4.774 4.350 0.000 0.000 0.284 37 T C 1.466 176.172 174.700 0.011 0.000 1.004 37 T CA -0.203 61.904 62.100 0.012 0.000 1.021 37 T CB 0.676 69.551 68.868 0.012 0.000 1.013 37 T HN 0.418 nan 8.240 nan 0.000 0.527 38 V N 3.357 123.276 119.914 0.007 0.000 2.215 38 V HA -0.089 4.031 4.120 0.000 0.000 0.246 38 V C -0.415 175.681 176.094 0.003 0.000 1.047 38 V CA 2.146 64.448 62.300 0.004 0.000 0.999 38 V CB -1.644 30.181 31.823 0.003 0.000 0.635 38 V HN 0.806 nan 8.190 nan 0.000 0.450 39 P HA -0.213 nan 4.420 nan 0.000 0.216 39 P C 1.661 178.965 177.300 0.008 0.000 1.157 39 P CA 1.683 64.786 63.100 0.005 0.000 0.880 39 P CB -0.080 31.626 31.700 0.009 0.000 0.791 40 K N -1.010 119.404 120.400 0.023 0.000 2.286 40 K HA -0.158 4.162 4.320 0.000 0.000 0.203 40 K C 1.818 178.430 176.600 0.019 0.000 1.045 40 K CA 1.455 57.769 56.287 0.045 0.000 0.935 40 K CB -0.429 32.099 32.500 0.047 0.000 0.737 40 K HN 0.049 nan 8.250 nan 0.000 0.460 41 A N 0.694 123.516 122.820 0.004 0.000 1.881 41 A HA -0.021 4.299 4.320 0.000 0.000 0.210 41 A C 1.620 179.189 177.584 -0.025 0.000 1.239 41 A CA 0.766 52.800 52.037 -0.005 0.000 0.629 41 A CB -0.201 18.801 19.000 0.003 0.000 0.906 41 A HN 0.129 nan 8.150 nan 0.000 0.460 42 K N -0.291 120.096 120.400 -0.022 0.000 2.293 42 K HA -0.230 4.090 4.320 0.000 0.000 0.204 42 K C 1.805 178.374 176.600 -0.051 0.000 1.045 42 K CA 1.783 58.054 56.287 -0.028 0.000 0.933 42 K CB -0.025 32.463 32.500 -0.019 0.000 0.736 42 K HN 0.577 nan 8.250 nan 0.000 0.463 43 E N 0.663 120.811 120.200 -0.087 0.000 2.065 43 E HA -0.008 4.342 4.350 0.000 0.000 0.191 43 E C 1.733 178.206 176.600 -0.211 0.000 0.960 43 E CA 0.015 56.315 56.400 -0.168 0.000 0.824 43 E CB -0.053 29.494 29.700 -0.255 0.000 0.793 43 E HN -0.000 nan 8.360 nan 0.000 0.459 44 L N 2.078 123.170 121.223 -0.217 0.000 2.230 44 L HA -0.293 4.047 4.340 0.000 0.000 0.217 44 L C 1.977 178.817 176.870 -0.049 0.000 1.090 44 L CA 2.073 56.837 54.840 -0.127 0.000 0.771 44 L CB -0.677 41.360 42.059 -0.037 0.000 0.892 44 L HN 0.246 nan 8.230 nan 0.000 0.438 45 R N -0.916 119.554 120.500 -0.049 0.000 2.075 45 R HA -0.098 4.242 4.340 0.000 0.000 0.230 45 R C 2.268 178.563 176.300 -0.009 0.000 1.140 45 R CA 1.253 57.336 56.100 -0.028 0.000 0.928 45 R CB -1.528 28.761 30.300 -0.019 0.000 0.834 45 R HN 0.258 nan 8.270 nan 0.000 0.429 46 G N 1.594 110.395 108.800 0.001 0.000 2.721 46 G HA2 -0.393 3.567 3.960 0.000 0.000 0.218 46 G HA3 -0.393 3.567 3.960 0.000 0.000 0.218 46 G C 1.238 176.196 174.900 0.095 0.000 1.265 46 G CA 1.149 46.271 45.100 0.037 0.000 0.796 46 G HN 0.377 nan 8.290 nan 0.000 0.620 47 F N 1.407 121.311 119.950 -0.077 0.000 2.082 47 F HA -0.222 4.305 4.527 0.000 0.000 0.298 47 F C 2.707 178.487 175.800 -0.033 0.000 1.091 47 F CA 1.929 59.904 58.000 -0.043 0.000 1.230 47 F CB -0.787 38.139 39.000 -0.122 0.000 0.983 47 F HN 0.025 nan 8.300 nan 0.000 0.485 48 V N 0.315 120.102 119.914 -0.212 0.000 2.323 48 V HA -0.257 3.863 4.120 0.000 0.000 0.244 48 V C 2.110 178.053 176.094 -0.252 0.000 1.041 48 V CA 2.062 64.154 62.300 -0.346 0.000 1.025 48 V CB -0.779 30.905 31.823 -0.231 0.000 0.656 48 V HN 0.210 nan 8.190 nan 0.000 0.451 49 D N -0.429 119.904 120.400 -0.112 0.000 2.126 49 D HA -0.256 4.384 4.640 0.000 0.000 0.190 49 D C 2.091 178.338 176.300 -0.089 0.000 1.001 49 D CA 1.995 55.957 54.000 -0.065 0.000 0.841 49 D CB -0.449 40.420 40.800 0.115 0.000 0.949 49 D HN 0.617 nan 8.370 nan 0.000 0.446 50 H N 0.101 119.106 119.070 -0.109 0.000 2.387 50 H HA -0.040 4.516 4.556 0.000 0.000 0.299 50 H C 1.926 177.158 175.328 -0.161 0.000 1.099 50 H CA 1.252 57.236 56.048 -0.107 0.000 1.315 50 H CB -0.518 29.217 29.762 -0.046 0.000 1.380 50 H HN 0.145 nan 8.280 nan 0.000 0.513 51 L N -0.592 120.362 121.223 -0.449 0.000 2.109 51 L HA -0.116 4.224 4.340 0.000 0.000 0.207 51 L C 2.251 178.848 176.870 -0.455 0.000 1.086 51 L CA 0.403 54.927 54.840 -0.528 0.000 0.760 51 L CB -0.215 41.511 42.059 -0.556 0.000 0.910 51 L HN 0.293 nan 8.230 nan 0.000 0.437 52 I N -0.791 119.511 120.570 -0.447 0.000 2.110 52 I HA -0.292 3.878 4.170 0.000 0.000 0.236 52 I C 2.594 178.382 176.117 -0.549 0.000 1.068 52 I CA 1.525 62.507 61.300 -0.530 0.000 1.333 52 I CB -1.442 36.150 38.000 -0.680 0.000 1.054 52 I HN 0.366 nan 8.210 nan 0.000 0.402 53 H N 1.337 119.989 119.070 -0.697 0.000 2.321 53 H HA -0.242 4.314 4.556 0.000 0.000 0.295 53 H C 2.219 177.393 175.328 -0.256 0.000 1.102 53 H CA 2.105 57.870 56.048 -0.471 0.000 1.266 53 H CB -0.527 29.112 29.762 -0.204 0.000 1.363 53 H HN 0.168 nan 8.280 nan 0.000 0.492 54 L N 1.150 122.377 121.223 0.006 0.000 2.137 54 L HA -0.151 4.189 4.340 0.000 0.000 0.213 54 L C 2.385 179.194 176.870 -0.101 0.000 1.085 54 L CA 2.042 56.874 54.840 -0.014 0.000 0.760 54 L CB -0.856 41.078 42.059 -0.207 0.000 0.893 54 L HN 0.359 nan 8.230 nan 0.000 0.434 55 A N -1.563 121.015 122.820 -0.404 0.000 2.276 55 A HA 0.008 4.328 4.320 0.000 0.000 0.212 55 A C 1.252 178.645 177.584 -0.317 0.000 1.230 55 A CA 0.165 51.686 52.037 -0.859 0.000 0.844 55 A CB -0.555 17.534 19.000 -1.519 0.000 0.860 55 A HN 0.412 nan 8.150 nan 0.000 0.486 56 K N 1.034 121.345 120.400 -0.149 0.000 3.000 56 K HA 0.281 4.601 4.320 0.000 0.000 0.239 56 K C -0.578 176.045 176.600 0.038 0.000 1.269 56 K CA -0.189 56.050 56.287 -0.080 0.000 1.220 56 K CB -0.058 32.299 32.500 -0.238 0.000 1.645 56 K HN 0.592 nan 8.250 nan 0.000 0.423 57 R N -2.034 118.563 120.500 0.161 0.000 2.203 57 R HA -0.017 4.323 4.340 0.000 0.000 0.183 57 R C -0.011 176.455 176.300 0.276 0.000 1.069 57 R CA -0.504 55.703 56.100 0.177 0.000 0.726 57 R CB -1.372 29.021 30.300 0.155 0.000 1.427 57 R HN 0.249 nan 8.270 nan 0.000 0.305 58 G N 1.653 110.616 108.800 0.272 0.000 3.158 58 G HA2 -0.157 3.803 3.960 0.000 0.000 0.204 58 G HA3 -0.157 3.803 3.960 0.000 0.000 0.204 58 G C 0.119 174.946 174.900 -0.123 0.000 1.226 58 G CA 0.333 45.444 45.100 0.020 0.000 1.039 58 G HN 0.778 nan 8.290 nan 0.000 0.496 59 D N -0.056 120.362 120.400 0.030 0.000 2.434 59 D HA -0.091 4.549 4.640 0.000 0.000 0.252 59 D C 1.512 177.808 176.300 -0.005 0.000 1.185 59 D CA -0.659 53.360 54.000 0.032 0.000 0.886 59 D CB 0.923 41.791 40.800 0.113 0.000 1.148 59 D HN 0.039 nan 8.370 nan 0.000 0.483 60 L N 1.428 122.625 121.223 -0.044 0.000 2.151 60 L HA -0.393 3.947 4.340 0.000 0.000 0.219 60 L C 2.032 178.908 176.870 0.011 0.000 1.083 60 L CA 2.147 56.954 54.840 -0.056 0.000 0.782 60 L CB -0.404 41.642 42.059 -0.021 0.000 0.891 60 L HN 0.671 nan 8.230 nan 0.000 0.439 61 H N -0.256 118.805 119.070 -0.014 0.000 2.254 61 H HA -0.197 4.359 4.556 0.000 0.000 0.294 61 H C 1.972 177.329 175.328 0.049 0.000 1.071 61 H CA 2.377 58.436 56.048 0.018 0.000 1.228 61 H CB -0.336 29.443 29.762 0.029 0.000 1.358 61 H HN 0.394 nan 8.280 nan 0.000 0.495 62 A N 0.388 123.160 122.820 -0.080 0.000 2.172 62 A HA -0.077 4.243 4.320 0.000 0.000 0.216 62 A C 2.424 180.069 177.584 0.101 0.000 1.154 62 A CA 1.190 53.184 52.037 -0.070 0.000 0.701 62 A CB -0.653 18.414 19.000 0.113 0.000 0.789 62 A HN 0.524 nan 8.150 nan 0.000 0.465 63 R N -0.292 120.259 120.500 0.085 0.000 2.073 63 R HA -0.066 4.274 4.340 0.000 0.000 0.229 63 R C 2.256 178.597 176.300 0.067 0.000 1.120 63 R CA 1.449 57.599 56.100 0.084 0.000 0.967 63 R CB -0.143 29.965 30.300 -0.319 0.000 0.862 63 R HN 0.540 nan 8.270 nan 0.000 0.436 64 R N -0.128 120.356 120.500 -0.026 0.000 2.093 64 R HA -0.047 4.293 4.340 0.000 0.000 0.224 64 R C 2.237 178.507 176.300 -0.050 0.000 1.101 64 R CA 0.624 56.706 56.100 -0.030 0.000 0.979 64 R CB -0.377 29.902 30.300 -0.035 0.000 0.877 64 R HN 0.109 nan 8.270 nan 0.000 0.441 65 L N 0.619 121.764 121.223 -0.130 0.000 2.129 65 L HA -0.182 4.158 4.340 0.000 0.000 0.212 65 L C 2.119 178.948 176.870 -0.068 0.000 1.087 65 L CA 1.479 56.229 54.840 -0.149 0.000 0.757 65 L CB -0.295 41.600 42.059 -0.273 0.000 0.896 65 L HN 0.028 nan 8.230 nan 0.000 0.434 66 V N -1.773 118.114 119.914 -0.045 0.000 2.575 66 V HA -0.077 4.043 4.120 0.000 0.000 0.242 66 V C 2.190 178.272 176.094 -0.020 0.000 1.045 66 V CA 0.653 62.915 62.300 -0.063 0.000 1.065 66 V CB 0.164 31.929 31.823 -0.096 0.000 0.717 66 V HN 0.334 nan 8.190 nan 0.000 0.467 67 L N 0.985 122.217 121.223 0.015 0.000 2.369 67 L HA -0.203 4.137 4.340 0.000 0.000 0.220 67 L C 2.441 179.321 176.870 0.017 0.000 1.119 67 L CA 1.873 56.725 54.840 0.021 0.000 0.780 67 L CB -0.929 41.144 42.059 0.024 0.000 0.906 67 L HN 0.324 nan 8.230 nan 0.000 0.442 68 R N -0.968 119.542 120.500 0.017 0.000 2.096 68 R HA -0.128 4.212 4.340 0.000 0.000 0.235 68 R C 1.493 177.824 176.300 0.052 0.000 1.127 68 R CA 1.532 57.651 56.100 0.032 0.000 0.968 68 R CB -0.178 30.143 30.300 0.035 0.000 0.861 68 R HN 0.448 nan 8.270 nan 0.000 0.440 69 D N 0.142 120.580 120.400 0.063 0.000 2.468 69 D HA 0.038 4.678 4.640 0.000 0.000 0.243 69 D C 0.596 176.937 176.300 0.068 0.000 0.994 69 D CA 0.588 54.654 54.000 0.111 0.000 0.932 69 D CB -0.024 40.903 40.800 0.212 0.000 1.078 69 D HN 0.010 nan 8.370 nan 0.000 0.473 70 L N 2.438 123.668 121.223 0.012 0.000 2.416 70 L HA 0.111 4.451 4.340 0.000 0.000 0.243 70 L C 1.489 178.362 176.870 0.005 0.000 1.373 70 L CA -0.185 54.648 54.840 -0.012 0.000 1.227 70 L CB 0.005 42.026 42.059 -0.063 0.000 1.428 70 L HN -0.083 nan 8.230 nan 0.000 0.425 71 Q N 0.858 120.671 119.800 0.021 0.000 2.224 71 Q HA -0.254 4.087 4.340 0.000 0.000 0.213 71 Q C 0.671 176.679 176.000 0.013 0.000 0.998 71 Q CA 1.573 57.388 55.803 0.020 0.000 0.895 71 Q CB -0.073 28.679 28.738 0.024 0.000 0.926 71 Q HN 0.573 nan 8.270 nan 0.000 0.417 72 D N -1.318 119.087 120.400 0.007 0.000 2.343 72 D HA 0.022 4.662 4.640 0.000 0.000 0.255 72 D C 0.863 177.168 176.300 0.008 0.000 1.187 72 D CA -0.035 53.968 54.000 0.005 0.000 0.875 72 D CB 1.096 41.895 40.800 -0.002 0.000 1.136 72 D HN -0.054 nan 8.370 nan 0.000 0.469 73 V N 4.784 124.704 119.914 0.009 0.000 2.214 73 V HA -0.312 3.808 4.120 0.000 0.000 0.247 73 V C 2.366 178.469 176.094 0.015 0.000 1.051 73 V CA 1.993 64.300 62.300 0.012 0.000 1.003 73 V CB -0.624 31.202 31.823 0.005 0.000 0.635 73 V HN 0.602 nan 8.190 nan 0.000 0.447 74 K N -0.296 120.108 120.400 0.007 0.000 2.030 74 K HA -0.250 4.070 4.320 0.000 0.000 0.222 74 K C 2.053 178.657 176.600 0.007 0.000 1.056 74 K CA 2.009 58.300 56.287 0.005 0.000 0.957 74 K CB -1.055 31.445 32.500 -0.001 0.000 0.727 74 K HN 0.264 nan 8.250 nan 0.000 0.452 75 L N 0.576 121.798 121.223 -0.002 0.000 1.963 75 L HA -0.231 4.109 4.340 0.000 0.000 0.220 75 L C 2.213 179.085 176.870 0.003 0.000 1.076 75 L CA 1.989 56.821 54.840 -0.012 0.000 0.772 75 L CB -1.004 41.038 42.059 -0.027 0.000 0.892 75 L HN 0.170 nan 8.230 nan 0.000 0.435 76 V N 0.124 120.053 119.914 0.024 0.000 2.370 76 V HA -0.344 3.776 4.120 0.000 0.000 0.252 76 V C 2.760 178.949 176.094 0.158 0.000 1.068 76 V CA 1.941 64.285 62.300 0.073 0.000 1.061 76 V CB -0.717 31.180 31.823 0.123 0.000 0.656 76 V HN 0.467 nan 8.190 nan 0.000 0.455 77 R N 0.105 120.678 120.500 0.121 0.000 2.096 77 R HA -0.230 4.110 4.340 0.000 0.000 0.229 77 R C 2.440 178.805 176.300 0.108 0.000 1.134 77 R CA 2.062 58.238 56.100 0.127 0.000 0.917 77 R CB -0.503 29.829 30.300 0.053 0.000 0.832 77 R HN 0.427 nan 8.270 nan 0.000 0.430 78 K N 1.080 121.509 120.400 0.049 0.000 2.521 78 K HA -0.182 4.138 4.320 0.000 0.000 0.198 78 K C 1.823 178.428 176.600 0.009 0.000 1.046 78 K CA 1.028 57.328 56.287 0.021 0.000 0.931 78 K CB -0.073 32.426 32.500 -0.002 0.000 0.764 78 K HN 0.250 nan 8.250 nan 0.000 0.487 79 L N -0.731 120.498 121.223 0.010 0.000 2.262 79 L HA 0.050 4.390 4.340 0.000 0.000 0.197 79 L C 1.655 178.470 176.870 -0.091 0.000 1.073 79 L CA 0.368 55.164 54.840 -0.073 0.000 0.800 79 L CB -0.185 41.784 42.059 -0.151 0.000 0.987 79 L HN 0.045 nan 8.230 nan 0.000 0.470 80 F N 1.637 121.563 119.950 -0.039 0.000 1.983 80 F HA -0.232 4.295 4.527 0.000 0.000 0.295 80 F C 1.223 177.010 175.800 -0.022 0.000 1.197 80 F CA 1.580 59.560 58.000 -0.033 0.000 1.165 80 F CB -0.508 38.473 39.000 -0.032 0.000 0.970 80 F HN 0.281 nan 8.300 nan 0.000 0.488 81 D N 0.312 120.847 120.400 0.224 0.000 2.767 81 D HA 0.065 4.705 4.640 0.000 0.000 0.231 81 D C 0.393 176.727 176.300 0.057 0.000 1.105 81 D CA 0.418 54.483 54.000 0.109 0.000 1.024 81 D CB 0.238 41.083 40.800 0.074 0.000 1.123 81 D HN 0.687 nan 8.370 nan 0.000 0.470 82 E N -0.854 119.369 120.200 0.038 0.000 1.292 82 E HA -0.072 4.278 4.350 0.000 0.000 0.214 82 E C 0.693 177.288 176.600 -0.009 0.000 1.047 82 E CA -0.087 56.318 56.400 0.008 0.000 1.073 82 E CB -0.067 29.639 29.700 0.010 0.000 4.695 82 E HN 0.088 nan 8.360 nan 0.000 0.688 83 I N 0.769 121.337 120.570 -0.003 0.000 3.790 83 I HA 0.282 4.452 4.170 0.000 0.000 0.305 83 I C 2.165 178.346 176.117 0.106 0.000 1.253 83 I CA 1.167 62.483 61.300 0.026 0.000 1.355 83 I CB 0.006 38.017 38.000 0.019 0.000 1.137 83 I HN 0.164 nan 8.210 nan 0.000 0.435 84 A N 1.709 124.556 122.820 0.045 0.000 1.997 84 A HA 0.135 4.455 4.320 0.000 0.000 0.212 84 A C -0.146 177.483 177.584 0.075 0.000 1.178 84 A CA 0.609 52.701 52.037 0.091 0.000 0.698 84 A CB -1.473 17.475 19.000 -0.086 0.000 0.842 84 A HN 0.196 nan 8.150 nan 0.000 0.458 85 P HA -0.194 nan 4.420 nan 0.000 0.216 85 P C 0.947 178.215 177.300 -0.053 0.000 1.150 85 P CA 1.158 64.256 63.100 -0.003 0.000 0.843 85 P CB -0.162 31.533 31.700 -0.009 0.000 0.787 86 R N -2.297 118.110 120.500 -0.155 0.000 2.357 86 R HA -0.035 4.305 4.340 0.000 0.000 0.202 86 R C 0.611 176.596 176.300 -0.525 0.000 1.047 86 R CA 0.885 56.769 56.100 -0.361 0.000 1.034 86 R CB -0.465 29.531 30.300 -0.507 0.000 0.875 86 R HN 0.377 nan 8.270 nan 0.000 0.473 87 Y N -1.091 119.236 120.300 0.044 0.000 2.610 87 Y HA 0.222 4.772 4.550 0.000 0.000 0.254 87 Y C 1.732 177.673 175.900 0.070 0.000 1.110 87 Y CA -0.967 57.195 58.100 0.103 0.000 1.238 87 Y CB 0.131 38.754 38.460 0.272 0.000 1.322 87 Y HN -0.162 nan 8.280 nan 0.000 0.547 88 R N 1.185 121.758 120.500 0.121 0.000 2.228 88 R HA -0.231 4.109 4.340 0.000 0.000 0.259 88 R C -0.189 176.149 176.300 0.063 0.000 1.183 88 R CA 2.189 58.331 56.100 0.070 0.000 1.002 88 R CB -0.083 30.236 30.300 0.032 0.000 0.879 88 R HN 0.330 nan 8.270 nan 0.000 0.467 89 D N -0.985 119.457 120.400 0.070 0.000 2.500 89 D HA 0.077 4.717 4.640 0.000 0.000 0.217 89 D C 0.079 176.405 176.300 0.044 0.000 1.159 89 D CA -0.206 53.821 54.000 0.046 0.000 0.828 89 D CB 0.346 41.160 40.800 0.024 0.000 1.039 89 D HN 0.079 nan 8.370 nan 0.000 0.512 90 R N 1.567 122.118 120.500 0.084 0.000 2.442 90 R HA 0.076 4.416 4.340 0.000 0.000 0.291 90 R C 0.348 176.581 176.300 -0.113 0.000 1.069 90 R CA -0.002 56.093 56.100 -0.008 0.000 1.022 90 R CB 0.475 30.794 30.300 0.032 0.000 0.976 90 R HN -0.178 nan 8.270 nan 0.000 0.443 91 Q N 2.855 122.577 119.800 -0.131 0.000 2.639 91 Q HA 0.134 4.474 4.340 0.000 0.000 0.301 91 Q C 0.358 176.242 176.000 -0.193 0.000 1.029 91 Q CA 0.583 56.328 55.803 -0.098 0.000 0.936 91 Q CB 0.399 29.108 28.738 -0.048 0.000 1.354 91 Q HN 0.991 nan 8.270 nan 0.000 0.417 92 G N -0.633 107.860 108.800 -0.511 0.000 2.660 92 G HA2 -0.064 3.896 3.960 0.000 0.000 0.247 92 G HA3 -0.064 3.896 3.960 0.000 0.000 0.247 92 G C 0.285 174.711 174.900 -0.789 0.000 1.328 92 G CA -0.125 44.599 45.100 -0.628 0.000 0.884 92 G HN 0.723 nan 8.290 nan 0.000 0.531 93 G N -1.743 106.865 108.800 -0.320 0.000 2.395 93 G HA2 -0.097 3.863 3.960 0.000 0.000 0.300 93 G HA3 -0.097 3.863 3.960 0.000 0.000 0.300 93 G C 0.569 175.328 174.900 -0.235 0.000 0.998 93 G CA 1.428 46.421 45.100 -0.179 0.000 1.046 93 G HN 1.813 nan 8.290 nan 0.000 0.513 94 Y N -0.505 119.672 120.300 -0.205 0.000 2.519 94 Y HA 0.384 4.934 4.550 0.000 0.000 0.311 94 Y C 1.731 177.482 175.900 -0.249 0.000 1.207 94 Y CA 0.541 58.396 58.100 -0.410 0.000 1.289 94 Y CB 0.051 37.974 38.460 -0.894 0.000 1.059 94 Y HN 0.326 nan 8.280 nan 0.000 0.507 95 T N 0.542 115.102 114.554 0.010 0.000 2.906 95 T HA 0.600 4.950 4.350 0.000 0.000 0.295 95 T C -1.190 173.517 174.700 0.011 0.000 1.061 95 T CA -0.874 61.233 62.100 0.011 0.000 1.000 95 T CB 1.550 70.417 68.868 -0.003 0.000 1.103 95 T HN 0.214 nan 8.240 nan 0.000 0.486 96 R N 2.637 123.148 120.500 0.018 0.000 2.686 96 R HA 0.769 5.109 4.340 0.000 0.000 0.286 96 R C -1.850 174.456 176.300 0.010 0.000 0.969 96 R CA -0.652 55.456 56.100 0.014 0.000 0.898 96 R CB 1.785 32.097 30.300 0.022 0.000 1.183 96 R HN 0.486 nan 8.270 nan 0.000 0.456 97 V N 5.595 125.512 119.914 0.005 0.000 2.483 97 V HA 0.454 4.574 4.120 0.000 0.000 0.297 97 V C -0.564 175.532 176.094 0.003 0.000 1.027 97 V CA -0.760 61.542 62.300 0.003 0.000 0.855 97 V CB 1.716 33.538 31.823 -0.002 0.000 0.995 97 V HN 0.609 nan 8.190 nan 0.000 0.424 98 L N 4.233 125.459 121.223 0.005 0.000 2.349 98 L HA 0.541 4.881 4.340 0.000 0.000 0.278 98 L C 0.069 176.941 176.870 0.004 0.000 0.996 98 L CA -0.733 54.109 54.840 0.004 0.000 0.825 98 L CB 2.092 44.154 42.059 0.006 0.000 1.243 98 L HN 0.538 nan 8.230 nan 0.000 0.412 99 K N 3.619 124.020 120.400 0.003 0.000 2.351 99 K HA 0.204 4.524 4.320 0.000 0.000 0.287 99 K C -0.332 176.269 176.600 0.003 0.000 1.068 99 K CA -0.342 55.947 56.287 0.002 0.000 0.998 99 K CB 0.418 32.919 32.500 0.002 0.000 0.968 99 K HN 0.314 nan 8.250 nan 0.000 0.464 100 L N 2.574 123.799 121.223 0.003 0.000 2.467 100 L HA 0.133 4.473 4.340 0.000 0.000 0.270 100 L C 0.553 177.424 176.870 0.002 0.000 1.205 100 L CA 0.435 55.276 54.840 0.003 0.000 0.828 100 L CB 0.635 42.696 42.059 0.003 0.000 1.101 100 L HN 0.695 nan 8.230 nan 0.000 0.479 101 A N 3.539 126.360 122.820 0.002 0.000 2.310 101 A HA 0.561 4.881 4.320 0.000 0.000 0.299 101 A C -0.191 177.394 177.584 0.001 0.000 1.147 101 A CA -0.247 51.791 52.037 0.001 0.000 0.818 101 A CB 0.536 19.537 19.000 0.001 0.000 1.096 101 A HN 0.826 nan 8.150 nan 0.000 0.495 102 E N -0.722 119.479 120.200 0.001 0.000 7.817 102 E HA -0.107 4.243 4.350 0.000 0.000 0.463 102 E C -0.830 175.771 176.600 0.002 0.000 0.621 102 E CA 0.489 56.890 56.400 0.001 0.000 1.169 102 E CB -0.142 29.558 29.700 0.001 0.000 0.974 102 E HN 0.980 nan 8.360 nan 0.000 0.262 103 R N 1.481 121.982 120.500 0.002 0.000 2.725 103 R HA 0.700 5.040 4.340 0.000 0.000 0.277 103 R C -0.606 175.696 176.300 0.003 0.000 0.987 103 R CA -1.218 54.884 56.100 0.003 0.000 0.901 103 R CB 1.156 31.457 30.300 0.003 0.000 1.207 103 R HN 0.321 nan 8.270 nan 0.000 0.463 104 R N 1.477 121.979 120.500 0.003 0.000 2.820 104 R HA -0.175 4.165 4.340 0.000 0.000 0.244 104 R C -0.340 175.962 176.300 0.003 0.000 0.843 104 R CA 0.908 57.010 56.100 0.003 0.000 1.065 104 R CB 0.146 30.449 30.300 0.004 0.000 0.915 104 R HN 0.529 nan 8.270 nan 0.000 0.407 105 R N 3.054 123.556 120.500 0.003 0.000 2.593 105 R HA 0.262 4.602 4.340 0.000 0.000 0.282 105 R C 0.819 177.121 176.300 0.003 0.000 1.300 105 R CA 0.455 56.557 56.100 0.003 0.000 1.221 105 R CB 0.777 31.078 30.300 0.002 0.000 1.157 105 R HN 0.946 nan 8.270 nan 0.000 0.555 106 G N 1.594 110.396 108.800 0.003 0.000 3.897 106 G HA2 -0.186 3.774 3.960 0.000 0.000 0.207 106 G HA3 -0.186 3.774 3.960 0.000 0.000 0.207 106 G C 0.284 175.187 174.900 0.004 0.000 0.872 106 G CA 0.149 45.251 45.100 0.004 0.000 0.872 106 G HN 0.581 nan 8.290 nan 0.000 0.442 107 D N -0.540 119.862 120.400 0.004 0.000 2.453 107 D HA 0.300 4.940 4.640 0.000 0.000 0.256 107 D C 1.384 177.686 176.300 0.004 0.000 1.152 107 D CA 0.922 54.925 54.000 0.005 0.000 0.818 107 D CB -0.415 40.389 40.800 0.005 0.000 1.259 107 D HN 1.437 nan 8.370 nan 0.000 0.531 108 G N 0.666 109.468 108.800 0.004 0.000 2.333 108 G HA2 0.132 4.092 3.960 0.000 0.000 0.296 108 G HA3 0.132 4.092 3.960 0.000 0.000 0.296 108 G C 0.208 175.111 174.900 0.004 0.000 1.059 108 G CA 0.185 45.287 45.100 0.004 0.000 1.050 108 G HN 0.916 nan 8.290 nan 0.000 0.508 109 A N 1.139 123.962 122.820 0.004 0.000 2.318 109 A HA 0.888 5.208 4.320 0.000 0.000 0.324 109 A C -1.677 175.909 177.584 0.004 0.000 1.170 109 A CA -1.683 50.356 52.037 0.004 0.000 0.810 109 A CB 1.684 20.687 19.000 0.005 0.000 1.198 109 A HN 0.298 nan 8.150 nan 0.000 0.484 110 P HA 0.074 nan 4.420 nan 0.000 0.264 110 P C -0.241 177.062 177.300 0.005 0.000 1.236 110 P CA 0.191 63.294 63.100 0.004 0.000 0.811 110 P CB 0.366 32.069 31.700 0.004 0.000 0.840 111 L N 3.187 124.413 121.223 0.005 0.000 2.479 111 L HA 0.621 4.961 4.340 0.000 0.000 0.248 111 L C 0.988 177.861 176.870 0.005 0.000 1.205 111 L CA -0.079 54.764 54.840 0.006 0.000 0.817 111 L CB 0.176 42.237 42.059 0.005 0.000 1.162 111 L HN 0.476 nan 8.230 nan 0.000 0.486 112 A N 0.736 123.560 122.820 0.006 0.000 2.601 112 A HA 0.623 4.943 4.320 0.000 0.000 0.291 112 A C -1.791 175.797 177.584 0.007 0.000 1.075 112 A CA -0.449 51.591 52.037 0.006 0.000 0.671 112 A CB 1.527 20.530 19.000 0.005 0.000 1.277 112 A HN 0.423 nan 8.150 nan 0.000 0.417 113 L N 0.820 122.047 121.223 0.007 0.000 2.329 113 L HA 0.831 5.171 4.340 0.000 0.000 0.279 113 L C -1.237 175.640 176.870 0.011 0.000 1.014 113 L CA -0.427 54.419 54.840 0.009 0.000 0.814 113 L CB 1.843 43.907 42.059 0.009 0.000 1.257 113 L HN 0.541 nan 8.230 nan 0.000 0.424 114 V N 5.251 125.174 119.914 0.015 0.000 2.569 114 V HA 0.597 4.717 4.120 0.000 0.000 0.301 114 V C -0.709 175.400 176.094 0.025 0.000 1.044 114 V CA -0.489 61.821 62.300 0.017 0.000 0.874 114 V CB 1.640 33.471 31.823 0.014 0.000 1.002 114 V HN 0.891 nan 8.190 nan 0.000 0.424 115 E N 5.022 125.239 120.200 0.028 0.000 2.429 115 E HA 0.575 4.925 4.350 0.000 0.000 0.276 115 E C -1.424 175.208 176.600 0.053 0.000 0.953 115 E CA -1.141 55.284 56.400 0.041 0.000 0.787 115 E CB 2.385 32.110 29.700 0.042 0.000 1.307 115 E HN 0.437 nan 8.360 nan 0.000 0.458 116 L N 2.364 123.633 121.223 0.077 0.000 2.454 116 L HA 0.148 4.488 4.340 0.000 0.000 0.284 116 L C 0.170 177.154 176.870 0.190 0.000 1.139 116 L CA -0.671 54.249 54.840 0.135 0.000 0.911 116 L CB 0.475 42.638 42.059 0.173 0.000 1.262 116 L HN 0.404 nan 8.230 nan 0.000 0.453 117 V N 3.500 123.517 119.914 0.172 0.000 3.014 117 V HA -0.195 3.925 4.120 0.000 0.000 0.277 117 V C 0.386 176.604 176.094 0.207 0.000 1.455 117 V CA 1.270 63.672 62.300 0.169 0.000 1.467 117 V CB 0.533 32.446 31.823 0.149 0.000 0.913 117 V HN 0.879 nan 8.190 nan 0.000 0.529 118 E N 0.000 120.264 120.200 0.106 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.429 56.400 0.049 0.000 0.976 118 E CB 0.000 29.712 29.700 0.020 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440