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 2fak_1_O DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK LTSQEINDRL EAL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.311 176.300 0.019 0.000 1.140 4 M CA 0.000 55.310 55.300 0.017 0.000 0.988 4 M CB 0.000 32.608 32.600 0.013 0.000 1.302 5 T N 2.438 117.005 114.554 0.023 0.000 0.542 5 T HA -0.134 4.216 4.350 -0.000 0.000 0.774 5 T C -0.872 173.854 174.700 0.044 0.000 0.992 5 T CA 0.909 63.024 62.100 0.025 0.000 4.076 5 T CB -0.760 68.116 68.868 0.014 0.000 2.303 5 T HN 0.727 nan 8.240 nan 0.000 0.398 6 D N 2.167 122.602 120.400 0.059 0.000 2.412 6 D HA 0.050 4.690 4.640 -0.000 0.000 0.257 6 D C 1.135 177.481 176.300 0.077 0.000 1.217 6 D CA 0.050 54.115 54.000 0.107 0.000 0.897 6 D CB 0.442 41.298 40.800 0.094 0.000 1.132 6 D HN 0.459 nan 8.370 nan 0.000 0.493 7 R N 3.566 124.096 120.500 0.051 0.000 2.507 7 R HA 0.048 4.388 4.340 -0.000 0.000 0.298 7 R C -0.230 175.978 176.300 -0.154 0.000 0.999 7 R CA -0.301 55.757 56.100 -0.070 0.000 1.082 7 R CB 0.363 30.582 30.300 -0.136 0.000 1.246 7 R HN 0.432 nan 8.270 nan 0.000 0.553 8 Y N 1.766 122.061 120.300 -0.008 0.000 2.907 8 Y HA 0.127 4.677 4.550 -0.000 0.000 0.332 8 Y C 0.408 176.302 175.900 -0.010 0.000 1.211 8 Y CA -0.587 57.507 58.100 -0.009 0.000 1.387 8 Y CB 0.612 39.064 38.460 -0.013 0.000 1.396 8 Y HN -0.026 nan 8.280 nan 0.000 0.519 9 S N 1.833 117.581 115.700 0.079 0.000 2.525 9 S HA 0.833 5.303 4.470 -0.000 0.000 0.290 9 S C 0.097 174.724 174.600 0.045 0.000 1.152 9 S CA -0.356 57.877 58.200 0.054 0.000 1.072 9 S CB 2.016 65.231 63.200 0.025 0.000 1.027 9 S HN 0.448 nan 8.310 nan 0.000 0.500 10 I N -0.360 120.026 120.570 -0.307 0.000 1.220 10 I HA -0.028 4.142 4.170 -0.000 0.000 0.308 10 I C -0.642 175.109 176.117 -0.611 0.000 1.435 10 I CA -0.146 60.830 61.300 -0.539 0.000 2.982 10 I CB -1.081 36.392 38.000 -0.879 0.000 1.853 10 I HN 0.699 nan 8.210 nan 0.000 0.571 11 S N 1.009 116.727 115.700 0.030 0.000 2.533 11 S HA 0.684 5.154 4.470 -0.000 0.000 0.271 11 S C 0.001 174.607 174.600 0.011 0.000 1.143 11 S CA -0.497 57.709 58.200 0.010 0.000 0.891 11 S CB 2.567 65.762 63.200 -0.008 0.000 1.105 11 S HN 0.389 nan 8.310 nan 0.000 0.468 12 L N 1.192 122.409 121.223 -0.010 0.000 2.616 12 L HA 0.209 4.549 4.340 -0.000 0.000 0.229 12 L C 0.898 177.741 176.870 -0.045 0.000 1.110 12 L CA 0.405 55.237 54.840 -0.013 0.000 0.884 12 L CB 0.222 42.264 42.059 -0.029 0.000 1.115 12 L HN 0.586 nan 8.230 nan 0.000 0.481 13 T N -1.582 112.926 114.554 -0.075 0.000 2.121 13 T HA 0.422 4.772 4.350 -0.000 0.000 0.197 13 T C 0.481 175.077 174.700 -0.174 0.000 0.822 13 T CA 0.464 62.484 62.100 -0.133 0.000 1.195 13 T CB 0.744 69.523 68.868 -0.148 0.000 3.009 13 T HN 0.364 nan 8.240 nan 0.000 0.449 14 S N 0.177 116.066 115.700 0.315 0.000 3.245 14 S HA -0.183 4.287 4.470 -0.000 0.000 0.631 14 S C -0.840 173.854 174.600 0.158 0.000 2.821 14 S CA 0.097 58.400 58.200 0.173 0.000 3.266 14 S CB -1.601 61.713 63.200 0.190 0.000 0.314 14 S HN 0.572 nan 8.310 nan 0.000 1.621 15 F N 1.253 121.197 119.950 -0.010 0.000 2.596 15 F HA 0.650 5.177 4.527 -0.000 0.000 0.311 15 F C 0.484 176.280 175.800 -0.007 0.000 1.116 15 F CA 0.058 58.051 58.000 -0.011 0.000 0.957 15 F CB 2.417 41.414 39.000 -0.004 0.000 1.250 15 F HN 0.954 nan 8.300 nan 0.000 0.444 16 S N 1.427 117.231 115.700 0.172 0.000 2.687 16 S HA 0.523 4.993 4.470 -0.000 0.000 0.283 16 S C -2.262 172.405 174.600 0.111 0.000 1.170 16 S CA -1.416 56.846 58.200 0.104 0.000 1.008 16 S CB 1.844 65.081 63.200 0.062 0.000 1.026 16 S HN 0.363 nan 8.310 nan 0.000 0.541 17 P HA -0.140 nan 4.420 nan 0.000 0.217 17 P C 1.456 178.785 177.300 0.048 0.000 1.148 17 P CA 1.612 64.743 63.100 0.053 0.000 0.834 17 P CB -0.154 31.571 31.700 0.040 0.000 0.783 18 S N -2.739 112.995 115.700 0.056 0.000 2.561 18 S HA 0.190 4.660 4.470 -0.000 0.000 0.225 18 S C 1.783 176.421 174.600 0.064 0.000 0.977 18 S CA 0.775 59.006 58.200 0.050 0.000 0.926 18 S CB -0.934 62.296 63.200 0.049 0.000 0.769 18 S HN 0.328 nan 8.310 nan 0.000 0.533 19 G N 1.896 110.756 108.800 0.101 0.000 4.365 19 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.214 19 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.214 19 G C 1.047 176.090 174.900 0.239 0.000 1.450 19 G CA 0.690 45.882 45.100 0.153 0.000 0.937 19 G HN 1.428 nan 8.290 nan 0.000 0.625 20 T N 0.863 115.386 114.554 -0.052 0.000 3.391 20 T HA -0.179 4.171 4.350 -0.000 0.000 0.273 20 T C 1.557 176.237 174.700 -0.034 0.000 1.251 20 T CA 2.293 64.378 62.100 -0.025 0.000 1.794 20 T CB -0.981 67.889 68.868 0.004 0.000 0.724 20 T HN 1.104 nan 8.240 nan 0.000 0.626 21 K N 0.128 120.554 120.400 0.045 0.000 3.206 21 K HA -0.365 3.955 4.320 -0.000 0.000 0.193 21 K C 2.367 178.990 176.600 0.039 0.000 0.835 21 K CA 2.237 58.546 56.287 0.036 0.000 0.815 21 K CB -1.908 30.609 32.500 0.029 0.000 1.707 21 K HN 0.599 nan 8.250 nan 0.000 0.581 22 G N 0.890 109.495 108.800 -0.325 0.000 2.830 22 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.230 22 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.230 22 G C 1.278 175.596 174.900 -0.971 0.000 1.172 22 G CA 1.718 46.426 45.100 -0.654 0.000 0.764 22 G HN 0.354 nan 8.290 nan 0.000 0.640 23 Q N 0.137 119.612 119.800 -0.543 0.000 2.152 23 Q HA -0.058 4.282 4.340 -0.000 0.000 0.206 23 Q C 2.813 178.692 176.000 -0.202 0.000 0.985 23 Q CA 1.138 56.756 55.803 -0.309 0.000 0.863 23 Q CB -0.303 28.353 28.738 -0.138 0.000 0.904 23 Q HN 0.707 nan 8.270 nan 0.000 0.422 24 I N 0.731 121.183 120.570 -0.196 0.000 2.315 24 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 24 I C 1.575 177.659 176.117 -0.055 0.000 1.117 24 I CA 0.921 62.170 61.300 -0.085 0.000 1.404 24 I CB -0.282 37.676 38.000 -0.070 0.000 1.071 24 I HN 0.070 nan 8.210 nan 0.000 0.419 25 D N 0.531 120.845 120.400 -0.143 0.000 2.097 25 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 25 D C 2.132 178.509 176.300 0.127 0.000 0.989 25 D CA 1.546 55.526 54.000 -0.034 0.000 0.827 25 D CB -0.401 40.348 40.800 -0.084 0.000 0.966 25 D HN 0.273 nan 8.370 nan 0.000 0.456 26 Y N 1.255 121.568 120.300 0.022 0.000 2.224 26 Y HA -0.033 4.517 4.550 -0.000 0.000 0.289 26 Y C 2.511 178.429 175.900 0.030 0.000 1.146 26 Y CA 0.205 58.317 58.100 0.020 0.000 1.182 26 Y CB -1.339 37.127 38.460 0.009 0.000 0.983 26 Y HN -0.082 nan 8.280 nan 0.000 0.524 27 A N 0.278 123.203 122.820 0.174 0.000 1.877 27 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 27 A C 2.415 180.074 177.584 0.126 0.000 1.186 27 A CA 1.546 53.661 52.037 0.130 0.000 0.620 27 A CB -1.189 17.872 19.000 0.102 0.000 0.822 27 A HN 0.442 nan 8.150 nan 0.000 0.443 28 L N -0.675 120.619 121.223 0.118 0.000 2.042 28 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 28 L C 2.793 179.726 176.870 0.105 0.000 1.076 28 L CA 1.845 56.752 54.840 0.112 0.000 0.749 28 L CB -0.695 41.426 42.059 0.104 0.000 0.893 28 L HN 0.367 nan 8.230 nan 0.000 0.432 29 T N -0.497 114.129 114.554 0.119 0.000 2.788 29 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 29 T C 1.936 176.681 174.700 0.076 0.000 1.044 29 T CA 1.223 63.380 62.100 0.096 0.000 1.139 29 T CB -0.193 68.740 68.868 0.109 0.000 0.867 29 T HN 0.468 nan 8.240 nan 0.000 0.454 30 A N 0.963 123.836 122.820 0.089 0.000 1.930 30 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 30 A C 2.535 180.166 177.584 0.078 0.000 1.175 30 A CA 1.145 53.228 52.037 0.077 0.000 0.627 30 A CB -0.821 18.232 19.000 0.089 0.000 0.815 30 A HN 0.378 nan 8.150 nan 0.000 0.443 31 V N 0.406 120.374 119.914 0.090 0.000 2.407 31 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 31 V C 2.422 178.547 176.094 0.051 0.000 1.055 31 V CA 1.976 64.327 62.300 0.085 0.000 1.049 31 V CB -0.646 31.237 31.823 0.099 0.000 0.662 31 V HN 0.412 nan 8.190 nan 0.000 0.455 32 K N 0.191 120.620 120.400 0.048 0.000 2.152 32 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 32 K C 2.151 178.759 176.600 0.013 0.000 1.048 32 K CA 1.162 57.466 56.287 0.028 0.000 0.933 32 K CB -0.235 32.285 32.500 0.033 0.000 0.721 32 K HN 0.520 nan 8.250 nan 0.000 0.447 33 Q N -0.302 119.510 119.800 0.020 0.000 2.378 33 Q HA 0.034 4.374 4.340 -0.000 0.000 0.205 33 Q C 1.110 177.111 176.000 0.002 0.000 0.954 33 Q CA 0.293 56.102 55.803 0.010 0.000 0.901 33 Q CB -0.375 28.373 28.738 0.016 0.000 0.981 33 Q HN 0.175 nan 8.270 nan 0.000 0.483 34 G N 0.887 109.689 108.800 0.004 0.000 2.594 34 G HA2 0.277 4.237 3.960 -0.000 0.000 0.243 34 G HA3 0.277 4.237 3.960 -0.000 0.000 0.243 34 G C 0.007 174.870 174.900 -0.063 0.000 1.229 34 G CA -0.535 44.552 45.100 -0.021 0.000 0.843 34 G HN 0.028 nan 8.290 nan 0.000 0.578 35 V N 0.758 120.614 119.914 -0.098 0.000 2.763 35 V HA 0.050 4.170 4.120 -0.000 0.000 0.306 35 V C 1.225 177.238 176.094 -0.135 0.000 1.059 35 V CA 0.019 62.254 62.300 -0.108 0.000 1.138 35 V CB 0.829 32.579 31.823 -0.121 0.000 0.940 35 V HN 0.806 nan 8.190 nan 0.000 0.489 36 T N 4.336 118.831 114.554 -0.100 0.000 2.926 36 T HA 0.392 4.742 4.350 -0.000 0.000 0.307 36 T C 0.167 174.799 174.700 -0.115 0.000 1.059 36 T CA -0.059 61.983 62.100 -0.097 0.000 1.122 36 T CB 0.597 69.422 68.868 -0.071 0.000 0.972 36 T HN 1.035 nan 8.240 nan 0.000 0.545 37 S N 1.672 117.303 115.700 -0.115 0.000 2.556 37 S HA 0.793 5.263 4.470 -0.000 0.000 0.271 37 S C -1.282 173.268 174.600 -0.083 0.000 1.135 37 S CA -1.144 56.991 58.200 -0.109 0.000 0.858 37 S CB 1.287 64.387 63.200 -0.167 0.000 1.114 37 S HN 0.647 nan 8.310 nan 0.000 0.468 38 L N -1.521 119.667 121.223 -0.058 0.000 2.397 38 L HA 1.105 5.445 4.340 -0.000 0.000 0.251 38 L C -0.198 176.652 176.870 -0.034 0.000 1.064 38 L CA -0.753 54.051 54.840 -0.060 0.000 0.859 38 L CB 0.983 43.014 42.059 -0.046 0.000 1.468 38 L HN 1.136 nan 8.230 nan 0.000 0.411 39 G N 0.196 108.968 108.800 -0.046 0.000 2.731 39 G HA2 0.758 4.718 3.960 -0.000 0.000 0.298 39 G HA3 0.758 4.718 3.960 -0.000 0.000 0.298 39 G C -1.638 173.254 174.900 -0.013 0.000 1.424 39 G CA -0.521 44.574 45.100 -0.009 0.000 1.029 39 G HN 0.648 nan 8.290 nan 0.000 0.518 40 I N 0.938 121.525 120.570 0.028 0.000 2.533 40 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 40 I C -0.302 175.876 176.117 0.102 0.000 1.056 40 I CA -0.882 60.459 61.300 0.067 0.000 1.057 40 I CB 2.733 40.798 38.000 0.109 0.000 1.240 40 I HN 0.345 nan 8.210 nan 0.000 0.423 41 K N 5.180 125.673 120.400 0.156 0.000 2.240 41 K HA 0.760 5.080 4.320 -0.000 0.000 0.271 41 K C -0.477 176.292 176.600 0.282 0.000 1.018 41 K CA -0.225 56.169 56.287 0.178 0.000 0.874 41 K CB 1.371 33.970 32.500 0.164 0.000 1.098 41 K HN 0.778 nan 8.250 nan 0.000 0.458 42 A N 2.069 124.941 122.820 0.087 0.000 2.298 42 A HA 0.269 4.589 4.320 -0.000 0.000 0.302 42 A C 1.104 178.686 177.584 -0.003 0.000 1.177 42 A CA -0.093 51.960 52.037 0.028 0.000 0.912 42 A CB 0.342 19.300 19.000 -0.071 0.000 1.331 42 A HN 0.866 nan 8.150 nan 0.000 0.504 43 T N -1.727 112.809 114.554 -0.031 0.000 2.985 43 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 43 T C 0.639 175.342 174.700 0.005 0.000 1.076 43 T CA 1.257 63.369 62.100 0.020 0.000 1.135 43 T CB -0.329 68.542 68.868 0.005 0.000 0.890 43 T HN 0.736 nan 8.240 nan 0.000 0.480 44 N N 1.069 119.675 118.700 -0.157 0.000 2.351 44 N HA 0.435 5.175 4.740 -0.000 0.000 0.254 44 N C 0.352 175.376 175.510 -0.810 0.000 1.241 44 N CA -0.060 52.857 53.050 -0.221 0.000 0.883 44 N CB 0.885 39.335 38.487 -0.061 0.000 1.202 44 N HN 0.621 nan 8.380 nan 0.000 0.512 45 G N -0.797 107.259 108.800 -1.241 0.000 2.313 45 G HA2 0.418 4.378 3.960 -0.000 0.000 0.296 45 G HA3 0.418 4.378 3.960 -0.000 0.000 0.296 45 G C -2.290 172.249 174.900 -0.603 0.000 1.356 45 G CA -0.473 43.889 45.100 -1.230 0.000 0.833 45 G HN 0.058 nan 8.290 nan 0.000 0.552 46 V N -0.842 118.904 119.914 -0.280 0.000 2.971 46 V HA 0.831 4.951 4.120 -0.000 0.000 0.309 46 V C -0.747 175.328 176.094 -0.031 0.000 1.130 46 V CA -0.850 61.415 62.300 -0.059 0.000 0.964 46 V CB 1.738 33.611 31.823 0.083 0.000 1.029 46 V HN 1.375 nan 8.190 nan 0.000 0.427 47 V N 5.469 125.383 119.914 0.000 0.000 2.709 47 V HA 0.755 4.875 4.120 -0.000 0.000 0.308 47 V C -0.976 175.130 176.094 0.020 0.000 1.062 47 V CA -0.470 61.826 62.300 -0.006 0.000 0.901 47 V CB 1.773 33.590 31.823 -0.010 0.000 1.003 47 V HN 0.830 nan 8.190 nan 0.000 0.425 48 I N 4.373 124.954 120.570 0.019 0.000 2.608 48 I HA 1.043 5.213 4.170 -0.000 0.000 0.295 48 I C -0.415 175.712 176.117 0.015 0.000 1.049 48 I CA -0.748 60.573 61.300 0.034 0.000 1.063 48 I CB 1.959 40.005 38.000 0.078 0.000 1.248 48 I HN 0.834 nan 8.210 nan 0.000 0.424 49 A N 3.262 126.085 122.820 0.006 0.000 2.594 49 A HA 0.902 5.222 4.320 -0.000 0.000 0.295 49 A C -0.717 176.854 177.584 -0.021 0.000 1.071 49 A CA -0.461 51.575 52.037 -0.003 0.000 0.685 49 A CB 2.130 21.133 19.000 0.004 0.000 1.285 49 A HN 0.884 nan 8.150 nan 0.000 0.405 50 T N -0.640 113.897 114.554 -0.028 0.000 2.711 50 T HA 0.520 4.870 4.350 -0.000 0.000 0.302 50 T C -1.683 172.998 174.700 -0.031 0.000 1.373 50 T CA -0.307 61.758 62.100 -0.059 0.000 1.000 50 T CB 1.535 70.322 68.868 -0.135 0.000 1.483 50 T HN 0.842 nan 8.240 nan 0.000 0.499 51 E N 1.211 121.387 120.200 -0.041 0.000 2.175 51 E HA 0.357 4.707 4.350 -0.000 0.000 0.278 51 E C -0.645 175.940 176.600 -0.025 0.000 0.969 51 E CA -0.575 55.821 56.400 -0.007 0.000 0.796 51 E CB 0.826 30.532 29.700 0.010 0.000 1.104 51 E HN 0.388 nan 8.360 nan 0.000 0.395 52 K N 4.106 124.503 120.400 -0.006 0.000 2.307 52 K HA 0.045 4.365 4.320 -0.000 0.000 0.240 52 K C -0.290 176.314 176.600 0.007 0.000 1.214 52 K CA -0.250 56.038 56.287 0.001 0.000 1.149 52 K CB 0.086 32.590 32.500 0.007 0.000 1.668 52 K HN 0.179 nan 8.250 nan 0.000 0.314 53 K N 1.789 122.189 120.400 -0.000 0.000 1.925 53 K HA -0.041 4.279 4.320 -0.000 0.000 0.216 53 K C -0.128 176.480 176.600 0.014 0.000 1.159 53 K CA 0.166 56.455 56.287 0.005 0.000 1.219 53 K CB -0.537 31.960 32.500 -0.006 0.000 1.143 53 K HN 0.094 nan 8.250 nan 0.000 0.258 54 S N 2.273 117.983 115.700 0.016 0.000 2.546 54 S HA -0.020 4.450 4.470 -0.000 0.000 0.290 54 S C 0.666 175.276 174.600 0.017 0.000 1.262 54 S CA -0.167 58.044 58.200 0.018 0.000 1.083 54 S CB 0.316 63.525 63.200 0.016 0.000 0.859 54 S HN 0.644 nan 8.310 nan 0.000 0.495 55 S N 3.321 119.033 115.700 0.021 0.000 2.607 55 S HA 0.173 4.643 4.470 -0.000 0.000 0.224 55 S C 0.372 174.981 174.600 0.015 0.000 0.969 55 S CA 0.269 58.480 58.200 0.019 0.000 0.927 55 S CB -0.222 62.992 63.200 0.023 0.000 0.772 55 S HN 0.740 nan 8.310 nan 0.000 0.533 56 S N 0.117 115.825 115.700 0.014 0.000 2.678 56 S HA 0.245 4.715 4.470 -0.000 0.000 0.290 56 S C -2.686 171.921 174.600 0.011 0.000 1.047 56 S CA -0.832 57.375 58.200 0.012 0.000 0.851 56 S CB 1.033 64.240 63.200 0.012 0.000 1.058 56 S HN -0.070 nan 8.310 nan 0.000 0.451 57 P HA 0.128 nan 4.420 nan 0.000 0.229 57 P C 1.329 178.635 177.300 0.009 0.000 1.160 57 P CA 0.464 63.569 63.100 0.009 0.000 0.777 57 P CB 0.059 31.763 31.700 0.007 0.000 0.814 58 L N -0.881 120.347 121.223 0.009 0.000 2.341 58 L HA 0.124 4.464 4.340 -0.000 0.000 0.214 58 L C 1.463 178.339 176.870 0.011 0.000 1.115 58 L CA -0.097 54.748 54.840 0.009 0.000 0.820 58 L CB -0.546 41.518 42.059 0.008 0.000 0.944 58 L HN -0.103 nan 8.230 nan 0.000 0.452 59 A N 0.599 123.427 122.820 0.013 0.000 2.407 59 A HA 0.414 4.734 4.320 -0.000 0.000 0.248 59 A C 0.086 177.679 177.584 0.016 0.000 1.082 59 A CA -0.220 51.827 52.037 0.016 0.000 0.785 59 A CB 0.190 19.201 19.000 0.019 0.000 1.020 59 A HN 0.173 nan 8.150 nan 0.000 0.489 60 M N 3.206 122.816 119.600 0.017 0.000 2.069 60 M HA 0.127 4.607 4.480 -0.000 0.000 0.349 60 M C 1.301 177.614 176.300 0.021 0.000 1.194 60 M CA -0.158 55.153 55.300 0.017 0.000 1.081 60 M CB 1.058 33.668 32.600 0.016 0.000 1.500 60 M HN 0.931 nan 8.290 nan 0.000 0.438 61 S N 1.623 117.335 115.700 0.019 0.000 2.419 61 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 61 S C 1.201 175.818 174.600 0.028 0.000 1.019 61 S CA 1.507 59.721 58.200 0.023 0.000 0.982 61 S CB -0.320 62.889 63.200 0.016 0.000 0.789 61 S HN 0.731 nan 8.310 nan 0.000 0.490 62 E N 2.137 122.352 120.200 0.024 0.000 2.051 62 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 62 E C 2.452 179.074 176.600 0.037 0.000 0.991 62 E CA 1.566 57.983 56.400 0.028 0.000 0.799 62 E CB -1.333 28.380 29.700 0.022 0.000 0.748 62 E HN 0.846 nan 8.360 nan 0.000 0.449 63 T N -0.707 113.867 114.554 0.033 0.000 2.869 63 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 63 T C 0.816 175.544 174.700 0.047 0.000 1.082 63 T CA 0.786 62.907 62.100 0.035 0.000 1.123 63 T CB -0.195 68.691 68.868 0.029 0.000 0.856 63 T HN 0.055 nan 8.240 nan 0.000 0.499 64 L N 1.822 123.078 121.223 0.055 0.000 2.301 64 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 64 L C -0.792 176.134 176.870 0.094 0.000 1.022 64 L CA -0.527 54.359 54.840 0.076 0.000 0.854 64 L CB 1.397 43.501 42.059 0.074 0.000 1.226 64 L HN 0.103 nan 8.230 nan 0.000 0.429 65 S N 3.082 118.852 115.700 0.115 0.000 2.442 65 S HA 0.326 4.796 4.470 -0.000 0.000 0.297 65 S C 0.646 175.377 174.600 0.218 0.000 1.131 65 S CA -0.654 57.630 58.200 0.139 0.000 1.092 65 S CB 1.640 64.919 63.200 0.131 0.000 0.998 65 S HN 0.560 nan 8.310 nan 0.000 0.478 66 K N 1.271 121.792 120.400 0.202 0.000 2.367 66 K HA 0.187 4.507 4.320 -0.000 0.000 0.194 66 K C -0.366 176.386 176.600 0.253 0.000 1.027 66 K CA 0.293 56.732 56.287 0.253 0.000 1.075 66 K CB 0.482 33.033 32.500 0.085 0.000 0.845 66 K HN 0.307 nan 8.250 nan 0.000 0.529 67 V N 1.981 122.038 119.914 0.239 0.000 2.328 67 V HA 0.201 4.321 4.120 -0.000 0.000 0.278 67 V C -0.522 175.758 176.094 0.310 0.000 1.021 67 V CA -0.587 61.877 62.300 0.273 0.000 0.838 67 V CB 1.335 33.286 31.823 0.214 0.000 0.999 67 V HN 0.036 nan 8.190 nan 0.000 0.447 68 S N 5.107 120.990 115.700 0.305 0.000 2.503 68 S HA 0.645 5.115 4.470 -0.000 0.000 0.301 68 S C -0.467 174.055 174.600 -0.131 0.000 1.087 68 S CA -0.546 57.720 58.200 0.110 0.000 1.042 68 S CB 1.979 65.206 63.200 0.044 0.000 1.043 68 S HN 0.694 nan 8.310 nan 0.000 0.489 69 L N 4.365 125.329 121.223 -0.432 0.000 2.281 69 L HA 0.384 4.724 4.340 -0.000 0.000 0.285 69 L C 0.156 176.763 176.870 -0.438 0.000 1.074 69 L CA -0.355 53.946 54.840 -0.899 0.000 0.817 69 L CB 0.104 41.544 42.059 -1.031 0.000 1.168 69 L HN 0.758 nan 8.230 nan 0.000 0.434 70 L N 3.517 124.529 121.223 -0.352 0.000 2.200 70 L HA 0.190 4.530 4.340 -0.000 0.000 0.200 70 L C 0.913 177.660 176.870 -0.205 0.000 1.072 70 L CA 0.730 55.445 54.840 -0.208 0.000 0.787 70 L CB -0.202 41.775 42.059 -0.136 0.000 0.957 70 L HN 0.769 nan 8.230 nan 0.000 0.459 71 T N -5.002 109.386 114.554 -0.277 0.000 2.864 71 T HA 0.347 4.697 4.350 -0.000 0.000 0.299 71 T C -2.391 172.065 174.700 -0.406 0.000 1.166 71 T CA -1.681 60.167 62.100 -0.420 0.000 1.007 71 T CB 1.827 70.442 68.868 -0.422 0.000 1.219 71 T HN -0.248 nan 8.240 nan 0.000 0.506 72 P HA 0.049 nan 4.420 nan 0.000 0.226 72 P C 0.026 177.307 177.300 -0.033 0.000 1.146 72 P CA 1.029 63.998 63.100 -0.217 0.000 0.773 72 P CB 0.047 31.627 31.700 -0.201 0.000 0.772 73 D N -0.920 119.451 120.400 -0.049 0.000 2.540 73 D HA 0.290 4.930 4.640 -0.000 0.000 0.229 73 D C 0.499 176.882 176.300 0.137 0.000 1.250 73 D CA 0.035 54.097 54.000 0.104 0.000 0.817 73 D CB 0.942 41.812 40.800 0.118 0.000 1.060 73 D HN 0.260 nan 8.370 nan 0.000 0.508 74 I N 0.262 120.869 120.570 0.061 0.000 2.656 74 I HA 0.564 4.734 4.170 -0.000 0.000 0.292 74 I C 0.036 176.176 176.117 0.038 0.000 1.144 74 I CA -0.953 60.397 61.300 0.083 0.000 1.038 74 I CB 2.642 40.642 38.000 -0.001 0.000 1.244 74 I HN -0.180 nan 8.210 nan 0.000 0.420 75 G N 3.373 112.300 108.800 0.211 0.000 2.619 75 G HA2 0.876 4.836 3.960 -0.000 0.000 0.296 75 G HA3 0.876 4.836 3.960 -0.000 0.000 0.296 75 G C -1.780 173.256 174.900 0.227 0.000 1.334 75 G CA -0.659 44.582 45.100 0.235 0.000 0.934 75 G HN 0.799 nan 8.290 nan 0.000 0.476 76 A N -0.480 122.475 122.820 0.225 0.000 2.498 76 A HA 0.908 5.228 4.320 -0.000 0.000 0.298 76 A C -1.264 176.520 177.584 0.333 0.000 1.075 76 A CA -0.802 51.391 52.037 0.260 0.000 0.714 76 A CB 2.158 21.302 19.000 0.240 0.000 1.299 76 A HN 1.908 nan 8.150 nan 0.000 0.407 77 V N 1.264 121.334 119.914 0.261 0.000 3.147 77 V HA 0.873 4.993 4.120 -0.000 0.000 0.306 77 V C -1.666 174.460 176.094 0.054 0.000 1.209 77 V CA -0.452 61.924 62.300 0.127 0.000 1.023 77 V CB 2.314 34.173 31.823 0.060 0.000 1.059 77 V HN 1.675 nan 8.190 nan 0.000 0.435 78 Y N 1.317 121.409 120.300 -0.347 0.000 2.896 78 Y HA 0.911 5.461 4.550 -0.000 0.000 0.317 78 Y C -0.883 174.903 175.900 -0.190 0.000 1.444 78 Y CA -1.246 56.688 58.100 -0.278 0.000 1.084 78 Y CB 1.493 39.669 38.460 -0.472 0.000 1.382 78 Y HN 0.494 nan 8.280 nan 0.000 0.471 79 S N 0.052 115.592 115.700 -0.268 0.000 2.603 79 S HA 0.734 5.204 4.470 -0.000 0.000 0.274 79 S C -0.280 174.382 174.600 0.103 0.000 1.168 79 S CA -0.160 57.888 58.200 -0.252 0.000 0.963 79 S CB 1.132 64.248 63.200 -0.140 0.000 1.078 79 S HN 1.774 nan 8.310 nan 0.000 0.477 80 G N 2.563 111.447 108.800 0.140 0.000 2.225 80 G HA2 0.005 3.965 3.960 -0.000 0.000 0.203 80 G HA3 0.005 3.965 3.960 -0.000 0.000 0.203 80 G C -1.303 173.774 174.900 0.295 0.000 1.335 80 G CA -0.935 44.294 45.100 0.215 0.000 1.183 80 G HN 0.609 nan 8.290 nan 0.000 0.488 81 M N 2.662 122.404 119.600 0.238 0.000 2.264 81 M HA 0.381 4.861 4.480 -0.000 0.000 0.340 81 M C 1.749 178.124 176.300 0.124 0.000 1.420 81 M CA 0.564 55.971 55.300 0.179 0.000 1.254 81 M CB 0.936 33.612 32.600 0.127 0.000 1.575 81 M HN 0.868 nan 8.290 nan 0.000 0.452 82 G N 3.944 112.840 108.800 0.161 0.000 2.513 82 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 82 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 82 G C -1.060 173.830 174.900 -0.017 0.000 1.160 82 G CA 0.900 45.998 45.100 -0.004 0.000 0.767 82 G HN 0.511 nan 8.290 nan 0.000 0.571 83 P HA -0.007 nan 4.420 nan 0.000 0.216 83 P C 1.140 178.465 177.300 0.042 0.000 1.150 83 P CA 1.355 64.474 63.100 0.032 0.000 0.837 83 P CB 0.039 31.762 31.700 0.038 0.000 0.786 84 D N -1.997 118.454 120.400 0.086 0.000 2.117 84 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 84 D C 1.811 178.174 176.300 0.105 0.000 0.987 84 D CA 1.099 55.219 54.000 0.201 0.000 0.829 84 D CB -0.959 40.020 40.800 0.298 0.000 0.961 84 D HN 0.200 nan 8.370 nan 0.000 0.460 85 Y N 1.468 121.646 120.300 -0.203 0.000 2.181 85 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 85 Y C 2.376 178.121 175.900 -0.257 0.000 1.146 85 Y CA 1.623 59.501 58.100 -0.370 0.000 1.164 85 Y CB -0.145 37.744 38.460 -0.952 0.000 0.982 85 Y HN -0.203 nan 8.280 nan 0.000 0.515 86 R N 0.192 120.544 120.500 -0.248 0.000 2.080 86 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 86 R C 2.359 178.509 176.300 -0.249 0.000 1.137 86 R CA 2.521 58.455 56.100 -0.277 0.000 0.943 86 R CB -0.765 29.480 30.300 -0.091 0.000 0.846 86 R HN 0.467 nan 8.270 nan 0.000 0.431 87 V N -0.924 118.914 119.914 -0.128 0.000 2.515 87 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 87 V C 2.112 178.120 176.094 -0.144 0.000 1.058 87 V CA 1.522 63.774 62.300 -0.080 0.000 1.064 87 V CB -0.550 31.294 31.823 0.035 0.000 0.675 87 V HN 0.288 nan 8.190 nan 0.000 0.461 88 L N -0.085 120.997 121.223 -0.234 0.000 2.046 88 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 88 L C 2.699 179.378 176.870 -0.319 0.000 1.077 88 L CA 1.664 56.300 54.840 -0.340 0.000 0.747 88 L CB -0.444 41.352 42.059 -0.438 0.000 0.896 88 L HN 0.286 nan 8.230 nan 0.000 0.432 89 V N -0.513 119.148 119.914 -0.423 0.000 2.407 89 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 89 V C 2.061 178.010 176.094 -0.242 0.000 1.055 89 V CA 1.716 63.783 62.300 -0.388 0.000 1.049 89 V CB -0.518 30.978 31.823 -0.545 0.000 0.662 89 V HN 0.443 nan 8.190 nan 0.000 0.455 90 D N 0.253 120.530 120.400 -0.205 0.000 2.084 90 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 90 D C 2.259 178.489 176.300 -0.116 0.000 0.985 90 D CA 1.236 55.151 54.000 -0.140 0.000 0.826 90 D CB -0.174 40.562 40.800 -0.108 0.000 0.978 90 D HN 0.403 nan 8.370 nan 0.000 0.456 91 K N 0.566 120.898 120.400 -0.113 0.000 2.103 91 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 91 K C 2.341 178.889 176.600 -0.087 0.000 1.048 91 K CA 0.933 57.168 56.287 -0.086 0.000 0.930 91 K CB -0.016 32.434 32.500 -0.082 0.000 0.716 91 K HN -0.076 nan 8.250 nan 0.000 0.444 92 S N 0.729 116.356 115.700 -0.122 0.000 2.356 92 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 92 S C 1.853 176.417 174.600 -0.060 0.000 1.032 92 S CA 1.187 59.324 58.200 -0.105 0.000 1.005 92 S CB -0.118 62.999 63.200 -0.139 0.000 0.867 92 S HN 0.272 nan 8.310 nan 0.000 0.449 93 R N 1.141 121.597 120.500 -0.074 0.000 2.081 93 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 93 R C 2.454 178.756 176.300 0.004 0.000 1.131 93 R CA 1.276 57.355 56.100 -0.036 0.000 0.960 93 R CB -0.191 30.053 30.300 -0.094 0.000 0.856 93 R HN 0.313 nan 8.270 nan 0.000 0.436 94 K N 0.702 121.077 120.400 -0.042 0.000 2.057 94 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 94 K C 1.992 178.626 176.600 0.057 0.000 1.050 94 K CA 1.138 57.408 56.287 -0.028 0.000 0.935 94 K CB -0.125 32.348 32.500 -0.045 0.000 0.715 94 K HN 0.057 nan 8.250 nan 0.000 0.439 95 V N 1.211 121.147 119.914 0.037 0.000 2.594 95 V HA -0.165 3.955 4.120 -0.000 0.000 0.253 95 V C 2.101 178.259 176.094 0.106 0.000 1.069 95 V CA 1.947 64.278 62.300 0.053 0.000 1.082 95 V CB -0.364 31.465 31.823 0.010 0.000 0.680 95 V HN 0.474 nan 8.190 nan 0.000 0.469 96 A N -1.577 121.324 122.820 0.135 0.000 2.067 96 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 96 A C 1.850 179.570 177.584 0.227 0.000 1.158 96 A CA 1.974 54.115 52.037 0.174 0.000 0.661 96 A CB -0.605 18.511 19.000 0.194 0.000 0.801 96 A HN 0.755 nan 8.150 nan 0.000 0.452 97 H N -0.712 118.412 119.070 0.090 0.000 2.337 97 H HA -0.006 4.550 4.556 -0.000 0.000 0.311 97 H C 2.708 178.058 175.328 0.037 0.000 1.054 97 H CA 2.135 58.221 56.048 0.063 0.000 1.385 97 H CB -0.621 29.166 29.762 0.042 0.000 1.437 97 H HN 0.554 nan 8.280 nan 0.000 0.553 98 T N -1.648 113.005 114.554 0.166 0.000 2.684 98 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 98 T C 1.833 176.558 174.700 0.043 0.000 1.036 98 T CA 1.745 63.889 62.100 0.073 0.000 1.148 98 T CB -0.591 68.306 68.868 0.049 0.000 0.863 98 T HN 0.116 nan 8.240 nan 0.000 0.436 99 S N -0.311 115.436 115.700 0.079 0.000 2.614 99 S HA 0.390 4.860 4.470 -0.000 0.000 0.230 99 S C 0.117 174.815 174.600 0.164 0.000 0.952 99 S CA -0.547 57.700 58.200 0.080 0.000 0.949 99 S CB -0.197 63.057 63.200 0.089 0.000 0.786 99 S HN 0.665 nan 8.310 nan 0.000 0.478 100 Y N 0.407 120.710 120.300 0.004 0.000 3.307 100 Y HA 0.239 4.789 4.550 -0.000 0.000 0.183 100 Y C 1.581 177.478 175.900 -0.006 0.000 0.998 100 Y CA 0.086 58.225 58.100 0.066 0.000 1.715 100 Y CB -0.178 38.339 38.460 0.095 0.000 1.432 100 Y HN -0.027 nan 8.280 nan 0.000 0.339 101 K N 1.041 121.522 120.400 0.135 0.000 2.103 101 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 101 K C 0.951 177.457 176.600 -0.156 0.000 1.048 101 K CA 1.510 57.729 56.287 -0.113 0.000 0.930 101 K CB -0.099 32.112 32.500 -0.482 0.000 0.716 101 K HN 0.214 nan 8.250 nan 0.000 0.444 102 R N 0.491 120.918 120.500 -0.122 0.000 2.535 102 R HA -0.028 4.312 4.340 -0.000 0.000 0.233 102 R C 0.321 176.507 176.300 -0.190 0.000 1.202 102 R CA -0.058 55.970 56.100 -0.120 0.000 1.205 102 R CB -0.312 29.951 30.300 -0.062 0.000 1.153 102 R HN 0.294 nan 8.270 nan 0.000 0.512 103 Y N 0.584 120.717 120.300 -0.279 0.000 2.453 103 Y HA -0.306 4.244 4.550 -0.000 0.000 0.254 103 Y C 1.999 177.807 175.900 -0.153 0.000 1.234 103 Y CA 1.376 59.329 58.100 -0.246 0.000 1.590 103 Y CB -0.884 37.348 38.460 -0.381 0.000 0.970 103 Y HN 0.485 nan 8.280 nan 0.000 0.641 104 G N -0.176 108.598 108.800 -0.043 0.000 2.155 104 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 104 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 104 G C -0.070 174.790 174.900 -0.067 0.000 0.983 104 G CA 0.431 45.491 45.100 -0.066 0.000 0.676 104 G HN 0.589 nan 8.290 nan 0.000 0.528 105 E N -1.060 119.133 120.200 -0.011 0.000 2.413 105 E HA 0.601 4.951 4.350 -0.000 0.000 0.277 105 E C -0.915 175.709 176.600 0.041 0.000 0.958 105 E CA -1.429 54.968 56.400 -0.006 0.000 0.779 105 E CB 1.115 30.882 29.700 0.113 0.000 1.278 105 E HN 0.103 nan 8.360 nan 0.000 0.456 106 Y N 1.313 121.663 120.300 0.083 0.000 2.457 106 Y HA 0.167 4.717 4.550 -0.000 0.000 0.341 106 Y C -1.650 174.147 175.900 -0.172 0.000 1.240 106 Y CA -1.335 56.757 58.100 -0.013 0.000 1.437 106 Y CB 0.168 38.599 38.460 -0.048 0.000 1.328 106 Y HN 0.348 nan 8.280 nan 0.000 0.588 107 P HA 0.082 nan 4.420 nan 0.000 0.272 107 P C -2.658 174.369 177.300 -0.454 0.000 1.223 107 P CA -1.393 61.057 63.100 -1.083 0.000 0.784 107 P CB 0.559 31.613 31.700 -1.077 0.000 0.923 108 P HA 0.051 nan 4.420 nan 0.000 0.278 108 P C 0.928 178.123 177.300 -0.176 0.000 1.238 108 P CA -0.011 62.977 63.100 -0.187 0.000 0.794 108 P CB 0.273 31.895 31.700 -0.130 0.000 0.955 109 T N 2.328 116.829 114.554 -0.088 0.000 2.624 109 T HA -0.267 4.083 4.350 -0.000 0.000 0.266 109 T C 1.663 176.230 174.700 -0.222 0.000 1.050 109 T CA 2.544 64.605 62.100 -0.066 0.000 1.163 109 T CB -0.676 68.256 68.868 0.107 0.000 0.861 109 T HN 0.619 nan 8.240 nan 0.000 0.443 110 K N 1.551 121.811 120.400 -0.234 0.000 2.032 110 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 110 K C 2.363 178.717 176.600 -0.411 0.000 1.048 110 K CA 1.423 57.428 56.287 -0.470 0.000 0.927 110 K CB -0.745 31.640 32.500 -0.192 0.000 0.712 110 K HN 0.289 nan 8.250 nan 0.000 0.441 111 L N 0.615 121.679 121.223 -0.264 0.000 2.017 111 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 111 L C 2.707 179.427 176.870 -0.249 0.000 1.073 111 L CA 0.792 55.499 54.840 -0.220 0.000 0.745 111 L CB -0.546 41.407 42.059 -0.177 0.000 0.894 111 L HN 0.217 nan 8.230 nan 0.000 0.432 112 L N -0.322 120.741 121.223 -0.266 0.000 2.017 112 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 112 L C 2.399 179.106 176.870 -0.272 0.000 1.073 112 L CA 1.590 56.298 54.840 -0.221 0.000 0.745 112 L CB -0.460 41.490 42.059 -0.182 0.000 0.894 112 L HN -0.088 nan 8.230 nan 0.000 0.432 113 V N -1.108 118.576 119.914 -0.383 0.000 2.392 113 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 113 V C 2.771 178.467 176.094 -0.664 0.000 1.059 113 V CA 1.859 63.850 62.300 -0.516 0.000 1.051 113 V CB -0.759 30.608 31.823 -0.760 0.000 0.658 113 V HN 0.610 nan 8.190 nan 0.000 0.455 114 S N -1.048 114.255 115.700 -0.663 0.000 2.383 114 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 114 S C 2.025 176.471 174.600 -0.258 0.000 1.026 114 S CA 1.297 59.179 58.200 -0.530 0.000 0.981 114 S CB -0.191 62.832 63.200 -0.296 0.000 0.818 114 S HN 0.616 nan 8.310 nan 0.000 0.472 115 E N 0.747 120.825 120.200 -0.204 0.000 2.047 115 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 115 E C 2.299 178.824 176.600 -0.125 0.000 0.987 115 E CA 1.073 57.404 56.400 -0.116 0.000 0.799 115 E CB -0.720 28.930 29.700 -0.083 0.000 0.752 115 E HN 0.416 nan 8.360 nan 0.000 0.449 116 V N 1.891 121.702 119.914 -0.172 0.000 2.287 116 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 116 V C 2.518 178.522 176.094 -0.150 0.000 1.053 116 V CA 1.960 64.158 62.300 -0.170 0.000 1.027 116 V CB -1.025 30.688 31.823 -0.183 0.000 0.646 116 V HN 0.248 nan 8.190 nan 0.000 0.447 117 A N -0.297 122.427 122.820 -0.161 0.000 1.940 117 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 117 A C 2.367 179.945 177.584 -0.010 0.000 1.176 117 A CA 2.305 54.303 52.037 -0.064 0.000 0.631 117 A CB -0.535 18.458 19.000 -0.012 0.000 0.814 117 A HN 0.551 nan 8.150 nan 0.000 0.446 118 K N -0.268 120.117 120.400 -0.025 0.000 2.026 118 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 118 K C 1.856 178.468 176.600 0.021 0.000 1.048 118 K CA 1.668 57.960 56.287 0.010 0.000 0.929 118 K CB -0.332 32.168 32.500 0.001 0.000 0.713 118 K HN 0.503 nan 8.250 nan 0.000 0.439 119 I N 0.863 121.430 120.570 -0.005 0.000 2.264 119 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 119 I C 2.449 178.633 176.117 0.111 0.000 1.111 119 I CA 1.400 62.718 61.300 0.029 0.000 1.382 119 I CB -0.129 37.844 38.000 -0.045 0.000 1.060 119 I HN 0.301 nan 8.210 nan 0.000 0.418 120 M N -0.599 119.029 119.600 0.047 0.000 2.200 120 M HA -0.190 4.290 4.480 -0.000 0.000 0.265 120 M C 2.369 178.767 176.300 0.164 0.000 1.066 120 M CA 1.333 56.731 55.300 0.163 0.000 1.127 120 M CB -0.439 32.191 32.600 0.050 0.000 1.379 120 M HN 0.226 nan 8.290 nan 0.000 0.420 121 Q N 1.330 121.187 119.800 0.095 0.000 2.135 121 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 121 Q C 1.458 177.500 176.000 0.070 0.000 0.981 121 Q CA 1.859 57.708 55.803 0.075 0.000 0.856 121 Q CB -0.119 28.656 28.738 0.061 0.000 0.902 121 Q HN 0.589 nan 8.270 nan 0.000 0.425 122 E N -0.065 120.182 120.200 0.079 0.000 2.110 122 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 122 E C 1.560 178.192 176.600 0.053 0.000 0.988 122 E CA 1.028 57.466 56.400 0.063 0.000 0.804 122 E CB -0.136 29.603 29.700 0.065 0.000 0.745 122 E HN 0.418 nan 8.360 nan 0.000 0.458 123 A N 0.294 123.166 122.820 0.087 0.000 2.255 123 A HA -0.031 4.289 4.320 -0.000 0.000 0.206 123 A C 1.752 179.327 177.584 -0.016 0.000 1.193 123 A CA 0.865 52.907 52.037 0.008 0.000 0.794 123 A CB -0.148 18.827 19.000 -0.041 0.000 0.794 123 A HN 0.084 nan 8.150 nan 0.000 0.481 124 T N -1.803 112.757 114.554 0.009 0.000 2.985 124 T HA 0.134 4.484 4.350 -0.000 0.000 0.254 124 T C 1.549 176.222 174.700 -0.044 0.000 1.021 124 T CA 0.900 62.987 62.100 -0.021 0.000 0.957 124 T CB 0.227 69.096 68.868 0.001 0.000 1.047 124 T HN 0.671 nan 8.240 nan 0.000 0.511 125 Q N -0.319 119.469 119.800 -0.020 0.000 2.237 125 Q HA 0.291 4.631 4.340 -0.000 0.000 0.254 125 Q C 0.156 176.154 176.000 -0.004 0.000 0.771 125 Q CA -0.011 55.782 55.803 -0.017 0.000 0.958 125 Q CB 0.741 29.481 28.738 0.003 0.000 1.202 125 Q HN 0.189 nan 8.270 nan 0.000 0.492 126 S N 0.721 116.422 115.700 0.002 0.000 2.569 126 S HA 0.304 4.774 4.470 -0.000 0.000 0.274 126 S C 0.391 174.992 174.600 0.003 0.000 1.353 126 S CA 0.209 58.413 58.200 0.006 0.000 1.023 126 S CB 0.753 63.957 63.200 0.007 0.000 0.876 126 S HN 0.437 nan 8.310 nan 0.000 0.540 127 G N -0.428 108.381 108.800 0.016 0.000 2.467 127 G HA2 0.452 4.412 3.960 -0.000 0.000 0.257 127 G HA3 0.452 4.412 3.960 -0.000 0.000 0.257 127 G C 0.996 175.915 174.900 0.032 0.000 1.227 127 G CA -0.133 44.986 45.100 0.032 0.000 0.835 127 G HN 1.465 nan 8.290 nan 0.000 0.556 128 G N -0.899 107.932 108.800 0.052 0.000 2.168 128 G HA2 0.037 3.997 3.960 -0.000 0.000 0.257 128 G HA3 0.037 3.997 3.960 -0.000 0.000 0.257 128 G C 0.342 175.184 174.900 -0.096 0.000 0.997 128 G CA 1.114 46.218 45.100 0.007 0.000 0.708 128 G HN 2.026 nan 8.290 nan 0.000 0.520 129 V N -3.631 116.231 119.914 -0.088 0.000 3.158 129 V HA 1.006 5.126 4.120 -0.000 0.000 0.311 129 V C -0.080 175.936 176.094 -0.130 0.000 1.181 129 V CA -0.931 61.290 62.300 -0.130 0.000 1.054 129 V CB 1.795 33.537 31.823 -0.136 0.000 1.085 129 V HN 0.955 nan 8.190 nan 0.000 0.446 130 R N 0.369 120.769 120.500 -0.166 0.000 2.778 130 R HA 0.827 5.167 4.340 -0.000 0.000 0.277 130 R C -2.993 173.197 176.300 -0.183 0.000 0.977 130 R CA -1.885 54.132 56.100 -0.139 0.000 0.950 130 R CB 1.383 31.613 30.300 -0.117 0.000 1.165 130 R HN 0.494 nan 8.270 nan 0.000 0.474 131 P HA 0.025 nan 4.420 nan 0.000 0.271 131 P C -0.980 176.265 177.300 -0.091 0.000 1.233 131 P CA -0.126 62.935 63.100 -0.064 0.000 0.789 131 P CB 0.297 32.001 31.700 0.006 0.000 0.951 132 F N -0.062 119.898 119.950 0.016 0.000 2.443 132 F HA 0.314 4.841 4.527 -0.000 0.000 0.353 132 F C 1.745 177.573 175.800 0.046 0.000 1.101 132 F CA 0.442 58.458 58.000 0.026 0.000 1.226 132 F CB 0.215 39.231 39.000 0.027 0.000 1.140 132 F HN 0.262 nan 8.300 nan 0.000 0.557 133 G N 2.916 111.849 108.800 0.222 0.000 3.741 133 G HA2 0.449 4.409 3.960 -0.000 0.000 0.263 133 G HA3 0.449 4.409 3.960 -0.000 0.000 0.263 133 G C -0.828 174.190 174.900 0.197 0.000 1.175 133 G CA -0.041 45.162 45.100 0.172 0.000 1.642 133 G HN 0.618 nan 8.290 nan 0.000 0.644 134 V N -3.324 116.721 119.914 0.218 0.000 3.178 134 V HA 0.878 4.998 4.120 -0.000 0.000 0.302 134 V C -0.770 175.435 176.094 0.186 0.000 1.262 134 V CA -0.977 61.454 62.300 0.218 0.000 1.030 134 V CB 1.933 33.894 31.823 0.229 0.000 1.074 134 V HN 0.026 nan 8.190 nan 0.000 0.438 135 S N 2.602 118.414 115.700 0.187 0.000 2.500 135 S HA 0.860 5.330 4.470 -0.000 0.000 0.301 135 S C -0.704 174.001 174.600 0.175 0.000 1.092 135 S CA -0.633 57.665 58.200 0.163 0.000 1.030 135 S CB 1.257 64.545 63.200 0.146 0.000 1.031 135 S HN 0.762 nan 8.310 nan 0.000 0.483 136 L N 2.990 124.313 121.223 0.167 0.000 2.319 136 L HA 0.669 5.009 4.340 -0.000 0.000 0.267 136 L C -0.992 175.981 176.870 0.171 0.000 1.011 136 L CA -0.887 54.063 54.840 0.184 0.000 0.818 136 L CB 1.204 43.371 42.059 0.181 0.000 1.316 136 L HN 0.357 nan 8.230 nan 0.000 0.432 137 L N 3.385 124.707 121.223 0.165 0.000 2.372 137 L HA 0.544 4.884 4.340 -0.000 0.000 0.273 137 L C -0.843 176.137 176.870 0.184 0.000 0.989 137 L CA -0.242 54.697 54.840 0.165 0.000 0.841 137 L CB 1.907 44.027 42.059 0.100 0.000 1.225 137 L HN 0.471 nan 8.230 nan 0.000 0.414 138 I N 3.003 123.700 120.570 0.212 0.000 2.378 138 I HA 0.608 4.778 4.170 -0.000 0.000 0.291 138 I C 0.120 176.380 176.117 0.239 0.000 0.992 138 I CA -0.392 61.029 61.300 0.201 0.000 1.154 138 I CB 1.977 40.065 38.000 0.147 0.000 1.315 138 I HN 0.587 nan 8.210 nan 0.000 0.448 139 A N 4.696 127.651 122.820 0.224 0.000 2.343 139 A HA 0.948 5.268 4.320 -0.000 0.000 0.316 139 A C -0.178 177.561 177.584 0.257 0.000 1.104 139 A CA -0.399 51.782 52.037 0.238 0.000 0.768 139 A CB 1.496 20.619 19.000 0.205 0.000 1.213 139 A HN 0.864 nan 8.150 nan 0.000 0.456 140 G N 0.415 109.382 108.800 0.277 0.000 2.663 140 G HA2 0.608 4.568 3.960 -0.000 0.000 0.299 140 G HA3 0.608 4.568 3.960 -0.000 0.000 0.299 140 G C -1.707 173.378 174.900 0.309 0.000 1.372 140 G CA -0.377 44.883 45.100 0.267 0.000 0.781 140 G HN 1.102 nan 8.290 nan 0.000 0.491 141 H N 0.062 119.190 119.070 0.097 0.000 2.954 141 H HA 0.575 5.131 4.556 -0.000 0.000 0.361 141 H C -1.868 173.412 175.328 -0.079 0.000 1.122 141 H CA -0.341 55.660 56.048 -0.079 0.000 1.217 141 H CB 2.507 32.085 29.762 -0.306 0.000 1.776 141 H HN 0.757 nan 8.280 nan 0.000 0.533 142 D N 1.711 121.656 120.400 -0.759 0.000 2.661 142 D HA 0.102 4.742 4.640 -0.000 0.000 0.228 142 D C 0.807 176.793 176.300 -0.523 0.000 1.183 142 D CA -0.796 52.961 54.000 -0.405 0.000 0.844 142 D CB 1.657 42.382 40.800 -0.126 0.000 1.555 142 D HN 0.536 nan 8.370 nan 0.000 0.453 143 E N 0.325 120.417 120.200 -0.181 0.000 2.114 143 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 143 E C 0.436 176.856 176.600 -0.300 0.000 1.008 143 E CA 1.466 57.756 56.400 -0.184 0.000 0.810 143 E CB -0.070 29.578 29.700 -0.086 0.000 0.739 143 E HN 0.575 nan 8.360 nan 0.000 0.456 144 F N -0.447 119.423 119.950 -0.133 0.000 2.727 144 F HA 0.221 4.748 4.527 -0.000 0.000 0.302 144 F C 1.462 177.208 175.800 -0.091 0.000 1.097 144 F CA 0.083 58.030 58.000 -0.089 0.000 1.330 144 F CB 0.439 39.404 39.000 -0.058 0.000 1.084 144 F HN 0.010 nan 8.300 nan 0.000 0.578 145 N N -0.903 117.789 118.700 -0.014 0.000 2.145 145 N HA 0.205 4.945 4.740 -0.000 0.000 0.219 145 N C 1.290 176.741 175.510 -0.098 0.000 1.266 145 N CA 0.842 53.882 53.050 -0.018 0.000 0.902 145 N CB 1.286 39.785 38.487 0.020 0.000 1.078 145 N HN 0.286 nan 8.380 nan 0.000 0.513 146 G N 1.760 110.379 108.800 -0.303 0.000 2.547 146 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.271 146 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.271 146 G C -0.363 174.311 174.900 -0.376 0.000 1.209 146 G CA -0.151 44.713 45.100 -0.394 0.000 0.959 146 G HN 0.160 nan 8.290 nan 0.000 0.563 147 F N -0.213 119.833 119.950 0.160 0.000 2.380 147 F HA 0.792 5.319 4.527 -0.000 0.000 0.319 147 F C 0.607 176.477 175.800 0.117 0.000 1.113 147 F CA -0.047 58.064 58.000 0.185 0.000 1.056 147 F CB 1.599 40.716 39.000 0.195 0.000 1.289 147 F HN 0.624 nan 8.300 nan 0.000 0.515 148 L N 1.742 122.955 121.223 -0.017 0.000 2.787 148 L HA 0.420 4.760 4.340 -0.000 0.000 0.260 148 L C -2.211 174.615 176.870 -0.072 0.000 0.921 148 L CA -0.486 54.392 54.840 0.064 0.000 0.984 148 L CB 0.814 42.929 42.059 0.093 0.000 1.519 148 L HN 0.527 nan 8.230 nan 0.000 0.452 149 Y N 2.236 122.671 120.300 0.225 0.000 2.602 149 Y HA 0.729 5.279 4.550 -0.000 0.000 0.342 149 Y C -0.358 175.728 175.900 0.310 0.000 1.029 149 Y CA -0.427 57.831 58.100 0.263 0.000 1.080 149 Y CB 2.121 40.670 38.460 0.148 0.000 1.284 149 Y HN 0.632 nan 8.280 nan 0.000 0.485 150 Q N 1.390 121.523 119.800 0.554 0.000 2.337 150 Q HA 0.717 5.057 4.340 -0.000 0.000 0.270 150 Q C -2.163 173.971 176.000 0.224 0.000 1.043 150 Q CA -0.809 55.261 55.803 0.446 0.000 0.794 150 Q CB 2.077 31.271 28.738 0.760 0.000 1.281 150 Q HN 0.589 nan 8.270 nan 0.000 0.446 151 V N 3.437 123.446 119.914 0.158 0.000 2.444 151 V HA 0.352 4.472 4.120 -0.000 0.000 0.294 151 V C -0.723 175.425 176.094 0.089 0.000 1.022 151 V CA -0.869 61.470 62.300 0.065 0.000 0.850 151 V CB 1.684 33.526 31.823 0.032 0.000 0.992 151 V HN 0.781 nan 8.190 nan 0.000 0.426 152 D N 5.318 125.759 120.400 0.068 0.000 2.332 152 D HA 0.401 5.041 4.640 -0.000 0.000 0.252 152 D C -1.652 174.714 176.300 0.110 0.000 1.050 152 D CA -1.972 52.104 54.000 0.126 0.000 0.970 152 D CB 1.759 42.667 40.800 0.180 0.000 1.141 152 D HN 0.179 nan 8.370 nan 0.000 0.485 153 P HA -0.158 nan 4.420 nan 0.000 0.218 153 P C 1.096 178.465 177.300 0.115 0.000 1.146 153 P CA 1.386 64.571 63.100 0.142 0.000 0.813 153 P CB 0.169 31.951 31.700 0.137 0.000 0.778 154 S N -2.248 113.508 115.700 0.092 0.000 2.428 154 S HA 0.098 4.568 4.470 -0.000 0.000 0.230 154 S C 1.780 176.420 174.600 0.068 0.000 1.014 154 S CA 1.020 59.261 58.200 0.069 0.000 0.957 154 S CB -1.098 62.145 63.200 0.072 0.000 0.784 154 S HN 0.286 nan 8.310 nan 0.000 0.499 155 G N 0.117 108.959 108.800 0.070 0.000 2.184 155 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.206 155 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.206 155 G C 0.105 175.047 174.900 0.070 0.000 0.995 155 G CA -0.020 45.121 45.100 0.069 0.000 0.651 155 G HN 0.600 nan 8.290 nan 0.000 0.511 156 S N 0.155 115.857 115.700 0.004 0.000 2.592 156 S HA 0.685 5.155 4.470 -0.000 0.000 0.271 156 S C -0.299 174.095 174.600 -0.343 0.000 1.326 156 S CA 0.509 58.619 58.200 -0.150 0.000 1.024 156 S CB 0.669 63.818 63.200 -0.084 0.000 0.921 156 S HN 1.192 nan 8.310 nan 0.000 0.527 157 Y N -0.488 119.409 120.300 -0.671 0.000 2.552 157 Y HA 0.781 5.331 4.550 -0.000 0.000 0.337 157 Y C -1.616 173.826 175.900 -0.764 0.000 1.094 157 Y CA -1.849 55.784 58.100 -0.778 0.000 1.028 157 Y CB 0.664 38.955 38.460 -0.283 0.000 1.321 157 Y HN 0.484 nan 8.280 nan 0.000 0.456 158 F N 1.042 121.131 119.950 0.232 0.000 2.613 158 F HA 0.816 5.343 4.527 -0.000 0.000 0.310 158 F C -3.015 172.732 175.800 -0.088 0.000 1.085 158 F CA -2.954 55.023 58.000 -0.037 0.000 0.945 158 F CB 1.887 40.678 39.000 -0.348 0.000 1.298 158 F HN 0.276 nan 8.300 nan 0.000 0.455 159 P HA 0.291 nan 4.420 nan 0.000 0.284 159 P C -1.641 175.386 177.300 -0.455 0.000 1.253 159 P CA -0.162 62.654 63.100 -0.472 0.000 0.800 159 P CB 1.270 32.695 31.700 -0.459 0.000 0.961 160 W N 1.472 122.652 121.300 -0.200 0.000 2.962 160 W HA 0.436 5.096 4.660 -0.000 0.000 0.341 160 W C 1.366 177.727 176.519 -0.263 0.000 1.155 160 W CA -0.535 56.699 57.345 -0.184 0.000 1.165 160 W CB 1.922 31.310 29.460 -0.120 0.000 1.435 160 W HN 0.259 nan 8.180 nan 0.000 0.546 161 K N 1.264 121.597 120.400 -0.111 0.000 2.242 161 K HA 0.490 4.810 4.320 -0.000 0.000 0.200 161 K C 0.224 176.533 176.600 -0.486 0.000 1.050 161 K CA 0.658 56.642 56.287 -0.504 0.000 0.981 161 K CB 0.536 32.251 32.500 -1.308 0.000 0.795 161 K HN 0.342 nan 8.250 nan 0.000 0.477 162 A N 0.164 122.785 122.820 -0.331 0.000 2.594 162 A HA 0.561 4.881 4.320 -0.000 0.000 0.296 162 A C -0.963 176.439 177.584 -0.303 0.000 1.056 162 A CA -0.532 51.351 52.037 -0.257 0.000 0.693 162 A CB 1.787 20.610 19.000 -0.295 0.000 1.278 162 A HN -0.061 nan 8.150 nan 0.000 0.408 163 T N -0.954 113.384 114.554 -0.359 0.000 2.686 163 T HA 0.806 5.156 4.350 -0.000 0.000 0.308 163 T C -1.545 172.931 174.700 -0.373 0.000 1.667 163 T CA 0.522 62.265 62.100 -0.596 0.000 0.987 163 T CB 1.154 69.205 68.868 -1.361 0.000 1.652 163 T HN 2.539 nan 8.240 nan 0.000 0.496 164 A N 1.374 123.978 122.820 -0.359 0.000 2.556 164 A HA 0.942 5.262 4.320 -0.000 0.000 0.294 164 A C -1.178 176.295 177.584 -0.185 0.000 1.091 164 A CA -0.771 51.142 52.037 -0.206 0.000 0.704 164 A CB 1.128 20.049 19.000 -0.133 0.000 1.300 164 A HN 1.263 nan 8.150 nan 0.000 0.406 165 I N -1.897 118.603 120.570 -0.118 0.000 3.095 165 I HA 0.932 5.102 4.170 -0.000 0.000 0.310 165 I C 0.358 176.436 176.117 -0.066 0.000 1.196 165 I CA -0.401 60.855 61.300 -0.074 0.000 0.985 165 I CB 1.958 39.938 38.000 -0.034 0.000 1.250 165 I HN 2.025 nan 8.210 nan 0.000 0.446 166 G N 2.312 111.088 108.800 -0.040 0.000 2.627 166 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.214 166 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.214 166 G C 0.184 175.061 174.900 -0.038 0.000 1.331 166 G CA 0.133 45.208 45.100 -0.042 0.000 0.891 166 G HN 1.050 nan 8.290 nan 0.000 0.539 167 K N -0.388 119.989 120.400 -0.038 0.000 1.989 167 K HA -0.261 4.059 4.320 -0.000 0.000 0.230 167 K C 2.069 178.647 176.600 -0.036 0.000 0.983 167 K CA 2.624 58.890 56.287 -0.034 0.000 1.003 167 K CB -0.799 31.677 32.500 -0.041 0.000 0.756 167 K HN 1.231 nan 8.250 nan 0.000 0.465 168 G N -0.217 108.555 108.800 -0.046 0.000 4.084 168 G HA2 0.138 4.098 3.960 -0.000 0.000 0.293 168 G HA3 0.138 4.098 3.960 -0.000 0.000 0.293 168 G C 0.875 175.746 174.900 -0.048 0.000 1.303 168 G CA 0.331 45.404 45.100 -0.047 0.000 1.289 168 G HN 0.402 nan 8.290 nan 0.000 0.609 169 S N -0.398 115.273 115.700 -0.049 0.000 2.356 169 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 169 S C 2.274 176.839 174.600 -0.058 0.000 1.032 169 S CA 1.379 59.541 58.200 -0.063 0.000 1.005 169 S CB -0.422 62.739 63.200 -0.065 0.000 0.867 169 S HN 0.118 nan 8.310 nan 0.000 0.449 170 V N 3.007 122.897 119.914 -0.041 0.000 2.287 170 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 170 V C 3.181 179.263 176.094 -0.019 0.000 1.053 170 V CA 1.818 64.100 62.300 -0.030 0.000 1.027 170 V CB -1.694 30.118 31.823 -0.018 0.000 0.646 170 V HN 0.684 nan 8.190 nan 0.000 0.447 171 A N 0.045 122.854 122.820 -0.018 0.000 1.877 171 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 171 A C 2.441 180.039 177.584 0.023 0.000 1.186 171 A CA 2.165 54.198 52.037 -0.006 0.000 0.620 171 A CB -0.892 18.090 19.000 -0.030 0.000 0.822 171 A HN 0.583 nan 8.150 nan 0.000 0.443 172 A N -0.236 122.587 122.820 0.006 0.000 1.902 172 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 172 A C 2.120 179.730 177.584 0.043 0.000 1.181 172 A CA 1.771 53.834 52.037 0.044 0.000 0.623 172 A CB -0.451 18.546 19.000 -0.005 0.000 0.818 172 A HN 0.510 nan 8.150 nan 0.000 0.443 173 K N -0.907 119.475 120.400 -0.030 0.000 2.063 173 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 173 K C 2.126 178.714 176.600 -0.020 0.000 1.048 173 K CA 1.786 58.028 56.287 -0.075 0.000 0.928 173 K CB -0.503 31.924 32.500 -0.121 0.000 0.713 173 K HN 0.490 nan 8.250 nan 0.000 0.442 174 T N 1.155 115.722 114.554 0.021 0.000 2.708 174 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 174 T C 1.463 176.216 174.700 0.089 0.000 1.037 174 T CA 1.196 63.324 62.100 0.047 0.000 1.146 174 T CB -0.340 68.561 68.868 0.055 0.000 0.865 174 T HN 0.181 nan 8.240 nan 0.000 0.435 175 F N 1.561 121.497 119.950 -0.023 0.000 2.216 175 F HA 0.028 4.555 4.527 -0.000 0.000 0.300 175 F C 1.789 177.594 175.800 0.009 0.000 1.085 175 F CA 0.846 58.839 58.000 -0.013 0.000 1.326 175 F CB -0.484 38.498 39.000 -0.029 0.000 1.027 175 F HN 0.089 nan 8.300 nan 0.000 0.497 176 L N -0.260 120.889 121.223 -0.125 0.000 2.109 176 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 176 L C 2.265 179.085 176.870 -0.084 0.000 1.086 176 L CA 1.213 55.952 54.840 -0.168 0.000 0.760 176 L CB -0.727 41.288 42.059 -0.072 0.000 0.910 176 L HN 0.088 nan 8.230 nan 0.000 0.437 177 E N 0.384 120.559 120.200 -0.043 0.000 2.204 177 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 177 E C 2.002 178.611 176.600 0.014 0.000 0.990 177 E CA 0.970 57.380 56.400 0.017 0.000 0.821 177 E CB 0.011 29.720 29.700 0.016 0.000 0.750 177 E HN 0.462 nan 8.360 nan 0.000 0.477 178 K N 0.171 120.530 120.400 -0.068 0.000 2.167 178 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 178 K C 1.876 178.404 176.600 -0.119 0.000 1.052 178 K CA 0.577 56.816 56.287 -0.081 0.000 0.956 178 K CB 0.287 32.735 32.500 -0.086 0.000 0.735 178 K HN -0.044 nan 8.250 nan 0.000 0.451 179 R N -0.827 119.542 120.500 -0.219 0.000 2.290 179 R HA 0.046 4.386 4.340 -0.000 0.000 0.197 179 R C 0.123 176.385 176.300 -0.063 0.000 0.913 179 R CA 0.021 56.008 56.100 -0.188 0.000 1.040 179 R CB -0.226 29.860 30.300 -0.358 0.000 0.992 179 R HN 0.131 nan 8.270 nan 0.000 0.500 180 W N 3.712 124.929 121.300 -0.137 0.000 2.315 180 W HA 0.177 4.837 4.660 -0.000 0.000 0.316 180 W C -0.273 176.217 176.519 -0.049 0.000 1.211 180 W CA -0.073 57.225 57.345 -0.079 0.000 1.201 180 W CB 0.622 30.046 29.460 -0.060 0.000 1.184 180 W HN 0.141 nan 8.180 nan 0.000 0.544 181 N N 1.805 119.860 118.700 -1.074 0.000 2.494 181 N HA 0.233 4.973 4.740 -0.000 0.000 0.270 181 N C -0.650 173.897 175.510 -1.605 0.000 1.285 181 N CA -0.798 51.670 53.050 -0.969 0.000 0.812 181 N CB 1.326 39.538 38.487 -0.458 0.000 1.557 181 N HN 0.314 nan 8.380 nan 0.000 0.487 182 D N -1.096 118.711 120.400 -0.989 0.000 2.344 182 D HA 0.011 4.651 4.640 -0.000 0.000 0.242 182 D C -0.275 175.828 176.300 -0.329 0.000 1.159 182 D CA 0.274 53.909 54.000 -0.609 0.000 0.859 182 D CB -0.194 40.518 40.800 -0.147 0.000 0.925 182 D HN 0.769 nan 8.370 nan 0.000 0.510 183 E N -0.233 119.746 120.200 -0.368 0.000 2.758 183 E HA 0.208 4.558 4.350 -0.000 0.000 0.215 183 E C 0.052 176.529 176.600 -0.205 0.000 0.985 183 E CA -0.359 55.913 56.400 -0.213 0.000 1.102 183 E CB 0.845 30.447 29.700 -0.163 0.000 1.042 183 E HN 0.250 nan 8.360 nan 0.000 0.480 184 L N 1.778 122.835 121.223 -0.277 0.000 2.439 184 L HA 0.135 4.475 4.340 -0.000 0.000 0.269 184 L C 0.786 177.583 176.870 -0.123 0.000 1.179 184 L CA 0.295 55.014 54.840 -0.203 0.000 0.828 184 L CB 0.409 42.324 42.059 -0.240 0.000 1.106 184 L HN 0.128 nan 8.230 nan 0.000 0.467 185 E N 1.482 121.626 120.200 -0.094 0.000 2.232 185 E HA 0.083 4.433 4.350 -0.000 0.000 0.265 185 E C 0.505 177.060 176.600 -0.075 0.000 1.001 185 E CA -0.668 55.685 56.400 -0.079 0.000 0.870 185 E CB 1.706 31.366 29.700 -0.066 0.000 1.175 185 E HN 0.445 nan 8.360 nan 0.000 0.407 186 L N 2.573 123.741 121.223 -0.091 0.000 2.013 186 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 186 L C 1.922 178.761 176.870 -0.051 0.000 1.073 186 L CA 1.930 56.714 54.840 -0.093 0.000 0.753 186 L CB -0.417 41.568 42.059 -0.124 0.000 0.890 186 L HN 0.554 nan 8.230 nan 0.000 0.432 187 E N -0.286 119.889 120.200 -0.043 0.000 2.153 187 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 187 E C 1.828 178.433 176.600 0.009 0.000 0.988 187 E CA 1.210 57.599 56.400 -0.019 0.000 0.811 187 E CB -0.200 29.482 29.700 -0.030 0.000 0.746 187 E HN 0.611 nan 8.360 nan 0.000 0.466 188 D N 0.309 120.704 120.400 -0.008 0.000 2.123 188 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 188 D C 1.817 178.154 176.300 0.062 0.000 0.976 188 D CA 1.261 55.269 54.000 0.014 0.000 0.831 188 D CB -0.212 40.565 40.800 -0.037 0.000 0.974 188 D HN 0.137 nan 8.370 nan 0.000 0.469 189 A N 0.773 123.610 122.820 0.029 0.000 1.930 189 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 189 A C 2.336 179.956 177.584 0.061 0.000 1.175 189 A CA 0.726 52.794 52.037 0.051 0.000 0.627 189 A CB -0.658 18.364 19.000 0.038 0.000 0.815 189 A HN 0.180 nan 8.150 nan 0.000 0.443 190 I N -1.291 119.308 120.570 0.048 0.000 2.286 190 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 190 I C 2.488 178.655 176.117 0.083 0.000 1.115 190 I CA 1.766 63.093 61.300 0.045 0.000 1.392 190 I CB -0.480 37.533 38.000 0.023 0.000 1.065 190 I HN 0.538 nan 8.210 nan 0.000 0.418 191 H N 1.518 120.602 119.070 0.023 0.000 2.270 191 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 191 H C 2.167 177.545 175.328 0.084 0.000 1.077 191 H CA 1.975 58.051 56.048 0.045 0.000 1.294 191 H CB -0.179 29.600 29.762 0.029 0.000 1.371 191 H HN 0.167 nan 8.280 nan 0.000 0.491 192 I N 0.329 120.944 120.570 0.075 0.000 2.335 192 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 192 I C 2.660 178.826 176.117 0.082 0.000 1.129 192 I CA 1.001 62.332 61.300 0.052 0.000 1.402 192 I CB -0.489 37.540 38.000 0.049 0.000 1.069 192 I HN 0.445 nan 8.210 nan 0.000 0.424 193 A N 1.064 123.924 122.820 0.065 0.000 1.855 193 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 193 A C 2.295 179.932 177.584 0.089 0.000 1.191 193 A CA 1.268 53.349 52.037 0.073 0.000 0.613 193 A CB -0.825 18.205 19.000 0.049 0.000 0.829 193 A HN 0.361 nan 8.150 nan 0.000 0.442 194 L N -0.561 120.701 121.223 0.065 0.000 2.079 194 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 194 L C 2.582 179.546 176.870 0.157 0.000 1.081 194 L CA 1.066 55.989 54.840 0.138 0.000 0.752 194 L CB -0.570 41.528 42.059 0.066 0.000 0.896 194 L HN 0.399 nan 8.230 nan 0.000 0.433 195 L N -0.967 120.267 121.223 0.018 0.000 2.027 195 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 195 L C 2.638 179.466 176.870 -0.070 0.000 1.074 195 L CA 1.578 56.401 54.840 -0.027 0.000 0.745 195 L CB -0.914 41.182 42.059 0.062 0.000 0.898 195 L HN 0.250 nan 8.230 nan 0.000 0.433 196 T N 0.248 114.884 114.554 0.137 0.000 2.759 196 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 196 T C 1.824 176.499 174.700 -0.041 0.000 1.042 196 T CA 1.217 63.381 62.100 0.107 0.000 1.140 196 T CB -0.267 68.763 68.868 0.270 0.000 0.864 196 T HN 0.069 nan 8.240 nan 0.000 0.455 197 L N 1.177 122.409 121.223 0.014 0.000 2.156 197 L HA 0.130 4.470 4.340 -0.000 0.000 0.208 197 L C 2.348 179.092 176.870 -0.209 0.000 1.095 197 L CA 1.571 56.422 54.840 0.018 0.000 0.770 197 L CB -0.520 41.663 42.059 0.206 0.000 0.914 197 L HN 0.105 nan 8.230 nan 0.000 0.439 198 K N -0.689 119.422 120.400 -0.482 0.000 2.063 198 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 198 K C 1.787 178.036 176.600 -0.584 0.000 1.048 198 K CA 1.432 57.089 56.287 -1.049 0.000 0.928 198 K CB 0.064 32.037 32.500 -0.879 0.000 0.713 198 K HN 0.262 nan 8.250 nan 0.000 0.442 199 E N 0.834 120.793 120.200 -0.403 0.000 2.153 199 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 199 E C 0.901 177.364 176.600 -0.228 0.000 0.988 199 E CA 0.549 56.765 56.400 -0.308 0.000 0.811 199 E CB -0.160 29.354 29.700 -0.310 0.000 0.746 199 E HN 0.190 nan 8.360 nan 0.000 0.466 203 E N 2.169 122.333 120.200 -0.060 0.000 2.045 203 E HA 0.230 4.580 4.350 -0.000 0.000 0.190 203 E C 1.545 178.125 176.600 -0.035 0.000 0.968 203 E CA 1.380 57.748 56.400 -0.052 0.000 0.813 203 E CB -0.006 29.673 29.700 -0.035 0.000 0.780 203 E HN 0.843 nan 8.360 nan 0.000 0.455 204 G N 0.570 109.366 108.800 -0.006 0.000 3.348 204 G HA2 0.055 4.015 3.960 -0.000 0.000 0.180 204 G HA3 0.055 4.015 3.960 -0.000 0.000 0.180 204 G C -0.085 174.840 174.900 0.043 0.000 1.915 204 G CA -0.454 44.652 45.100 0.011 0.000 0.937 204 G HN -0.045 nan 8.290 nan 0.000 0.564 205 E N 0.032 120.267 120.200 0.058 0.000 2.384 205 E HA 0.191 4.541 4.350 -0.000 0.000 0.266 205 E C -1.508 175.201 176.600 0.181 0.000 1.012 205 E CA -0.022 56.431 56.400 0.088 0.000 0.901 205 E CB 1.342 31.072 29.700 0.050 0.000 0.967 205 E HN 0.151 nan 8.360 nan 0.000 0.435 206 F N 4.709 124.644 119.950 -0.024 0.000 2.686 206 F HA 0.203 4.730 4.527 -0.000 0.000 0.365 206 F C -0.719 175.069 175.800 -0.021 0.000 1.196 206 F CA -0.805 57.178 58.000 -0.027 0.000 1.198 206 F CB 0.092 39.072 39.000 -0.034 0.000 1.454 206 F HN 0.371 nan 8.300 nan 0.000 0.539 207 N N 0.155 118.728 118.700 -0.212 0.000 2.902 207 N HA 0.463 5.203 4.740 -0.000 0.000 0.268 207 N C 0.738 176.105 175.510 -0.238 0.000 1.450 207 N CA -0.598 52.322 53.050 -0.218 0.000 0.819 207 N CB 0.604 39.039 38.487 -0.087 0.000 1.540 207 N HN 0.151 nan 8.380 nan 0.000 0.545 208 G N -1.536 107.160 108.800 -0.173 0.000 2.653 208 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.212 208 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.212 208 G C -0.252 174.592 174.900 -0.093 0.000 1.138 208 G CA 0.471 45.487 45.100 -0.139 0.000 0.782 208 G HN 0.675 nan 8.290 nan 0.000 0.535 209 D N 0.523 120.876 120.400 -0.077 0.000 2.587 209 D HA 0.155 4.795 4.640 -0.000 0.000 0.233 209 D C 0.521 176.800 176.300 -0.036 0.000 1.213 209 D CA -0.651 53.323 54.000 -0.044 0.000 0.827 209 D CB 0.660 41.443 40.800 -0.029 0.000 1.006 209 D HN 0.024 nan 8.370 nan 0.000 0.490 210 I N 1.803 122.321 120.570 -0.088 0.000 3.107 210 I HA -0.325 3.845 4.170 -0.000 0.000 0.280 210 I C 0.735 176.812 176.117 -0.066 0.000 0.972 210 I CA 0.903 62.148 61.300 -0.091 0.000 2.258 210 I CB 0.152 38.024 38.000 -0.214 0.000 0.922 210 I HN 0.105 nan 8.210 nan 0.000 0.390 211 E N 6.163 126.341 120.200 -0.037 0.000 2.176 211 E HA 0.729 5.079 4.350 -0.000 0.000 0.267 211 E C -1.339 175.250 176.600 -0.019 0.000 0.893 211 E CA -0.816 55.574 56.400 -0.017 0.000 0.761 211 E CB 1.220 30.926 29.700 0.011 0.000 1.133 211 E HN 0.551 nan 8.360 nan 0.000 0.409 212 L N 3.436 124.643 121.223 -0.027 0.000 2.493 212 L HA 0.839 5.179 4.340 -0.000 0.000 0.265 212 L C -1.728 175.104 176.870 -0.064 0.000 0.954 212 L CA -0.387 54.432 54.840 -0.036 0.000 0.844 212 L CB 1.697 43.727 42.059 -0.047 0.000 1.302 212 L HN 0.702 nan 8.230 nan 0.000 0.405 213 A N 4.867 127.636 122.820 -0.085 0.000 2.479 213 A HA 0.917 5.237 4.320 -0.000 0.000 0.296 213 A C -1.167 176.289 177.584 -0.212 0.000 1.121 213 A CA -0.639 51.266 52.037 -0.221 0.000 0.743 213 A CB 1.788 20.598 19.000 -0.317 0.000 1.323 213 A HN 0.796 nan 8.150 nan 0.000 0.415 214 I N -2.246 118.134 120.570 -0.316 0.000 3.042 214 I HA 0.812 4.982 4.170 -0.000 0.000 0.310 214 I C -1.602 174.404 176.117 -0.185 0.000 1.117 214 I CA -1.180 60.005 61.300 -0.191 0.000 1.003 214 I CB 2.123 40.036 38.000 -0.144 0.000 1.228 214 I HN 0.319 nan 8.210 nan 0.000 0.443 215 I N 2.983 123.534 120.570 -0.031 0.000 2.420 215 I HA 0.729 4.899 4.170 -0.000 0.000 0.282 215 I C 0.390 176.576 176.117 0.115 0.000 1.019 215 I CA 0.345 61.719 61.300 0.123 0.000 1.130 215 I CB 1.191 39.368 38.000 0.296 0.000 1.262 215 I HN 0.926 nan 8.210 nan 0.000 0.454 216 G N 3.943 112.803 108.800 0.100 0.000 3.366 216 G HA2 0.290 4.250 3.960 -0.000 0.000 0.179 216 G HA3 0.290 4.250 3.960 -0.000 0.000 0.179 216 G C -0.796 174.184 174.900 0.133 0.000 1.143 216 G CA -0.324 44.814 45.100 0.064 0.000 0.810 216 G HN 0.314 nan 8.290 nan 0.000 0.697 217 D N 0.803 121.235 120.400 0.052 0.000 2.339 217 D HA 0.473 5.112 4.640 -0.000 0.000 0.245 217 D C 1.037 177.346 176.300 0.016 0.000 1.115 217 D CA 1.263 55.281 54.000 0.030 0.000 0.917 217 D CB 0.693 41.503 40.800 0.016 0.000 1.192 217 D HN 0.930 nan 8.370 nan 0.000 0.428 218 G N 1.451 110.280 108.800 0.049 0.000 3.016 218 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.518 218 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.518 218 G C -2.506 172.428 174.900 0.057 0.000 1.586 218 G CA -0.935 44.196 45.100 0.051 0.000 1.051 218 G HN 0.462 nan 8.290 nan 0.000 0.572 219 P HA 0.240 nan 4.420 nan 0.000 0.275 219 P C 0.485 177.838 177.300 0.089 0.000 1.227 219 P CA -0.243 62.904 63.100 0.078 0.000 0.781 219 P CB 1.092 32.848 31.700 0.093 0.000 0.906 220 R N 1.254 121.818 120.500 0.107 0.000 2.210 220 R HA 0.131 4.471 4.340 -0.000 0.000 0.203 220 R C 0.844 177.225 176.300 0.136 0.000 1.010 220 R CA 0.111 56.273 56.100 0.102 0.000 1.008 220 R CB -0.163 30.193 30.300 0.094 0.000 0.923 220 R HN 0.446 nan 8.270 nan 0.000 0.469 221 F N 2.104 122.076 119.950 0.037 0.000 2.467 221 F HA 0.194 4.721 4.527 -0.000 0.000 0.362 221 F C 0.046 175.861 175.800 0.025 0.000 1.090 221 F CA 0.012 58.034 58.000 0.037 0.000 1.202 221 F CB 0.454 39.467 39.000 0.021 0.000 1.113 221 F HN -0.260 nan 8.300 nan 0.000 0.541 222 R N 6.072 126.173 120.500 -0.665 0.000 2.522 222 R HA 0.237 4.577 4.340 -0.000 0.000 0.283 222 R C -1.520 174.449 176.300 -0.552 0.000 1.074 222 R CA -0.955 54.898 56.100 -0.413 0.000 0.925 222 R CB 1.424 31.627 30.300 -0.161 0.000 1.205 222 R HN 0.749 nan 8.270 nan 0.000 0.436 223 K N 5.266 125.469 120.400 -0.329 0.000 2.258 223 K HA 0.284 4.604 4.320 -0.000 0.000 0.284 223 K C -0.272 176.265 176.600 -0.105 0.000 1.051 223 K CA -0.435 55.737 56.287 -0.190 0.000 0.923 223 K CB 0.709 33.216 32.500 0.012 0.000 1.046 223 K HN 0.503 nan 8.250 nan 0.000 0.474 224 L N 3.467 124.629 121.223 -0.102 0.000 2.439 224 L HA 0.097 4.437 4.340 -0.000 0.000 0.269 224 L C 0.997 177.840 176.870 -0.046 0.000 1.179 224 L CA -0.207 54.590 54.840 -0.071 0.000 0.828 224 L CB 0.798 42.814 42.059 -0.071 0.000 1.106 224 L HN 0.807 nan 8.230 nan 0.000 0.467 225 T N -1.632 112.899 114.554 -0.038 0.000 2.913 225 T HA 0.075 4.425 4.350 -0.000 0.000 0.287 225 T C 1.167 175.845 174.700 -0.037 0.000 1.008 225 T CA -0.247 61.836 62.100 -0.027 0.000 1.067 225 T CB 1.687 70.543 68.868 -0.020 0.000 0.996 225 T HN 0.621 nan 8.240 nan 0.000 0.513 226 S N 0.617 116.297 115.700 -0.033 0.000 2.372 226 S HA -0.263 4.207 4.470 -0.000 0.000 0.227 226 S C 2.032 176.604 174.600 -0.047 0.000 1.044 226 S CA 2.184 60.358 58.200 -0.044 0.000 1.050 226 S CB -0.755 62.425 63.200 -0.033 0.000 0.901 226 S HN 0.872 nan 8.310 nan 0.000 0.447 227 Q N 1.029 120.809 119.800 -0.035 0.000 2.020 227 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 227 Q C 1.904 177.883 176.000 -0.035 0.000 0.982 227 Q CA 2.317 58.101 55.803 -0.032 0.000 0.838 227 Q CB -0.568 28.157 28.738 -0.022 0.000 0.899 227 Q HN 0.727 nan 8.270 nan 0.000 0.423 228 E N -0.211 119.969 120.200 -0.035 0.000 2.171 228 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 228 E C 1.964 178.538 176.600 -0.043 0.000 0.997 228 E CA 1.314 57.693 56.400 -0.035 0.000 0.810 228 E CB -0.234 29.444 29.700 -0.036 0.000 0.738 228 E HN 0.486 nan 8.360 nan 0.000 0.467 229 I N 1.334 121.868 120.570 -0.060 0.000 2.286 229 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 229 I C 1.959 178.025 176.117 -0.085 0.000 1.104 229 I CA 0.693 61.943 61.300 -0.083 0.000 1.397 229 I CB -0.462 37.467 38.000 -0.119 0.000 1.072 229 I HN 0.093 nan 8.210 nan 0.000 0.417 230 N N 1.269 119.924 118.700 -0.076 0.000 2.120 230 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 230 N C 1.388 176.877 175.510 -0.034 0.000 1.024 230 N CA 1.398 54.410 53.050 -0.063 0.000 0.852 230 N CB -0.479 37.978 38.487 -0.050 0.000 1.003 230 N HN 0.346 nan 8.380 nan 0.000 0.424 231 D N 0.790 121.174 120.400 -0.027 0.000 2.190 231 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 231 D C 1.800 178.099 176.300 -0.003 0.000 0.992 231 D CA 0.946 54.938 54.000 -0.014 0.000 0.854 231 D CB -0.040 40.751 40.800 -0.015 0.000 0.936 231 D HN 0.382 nan 8.370 nan 0.000 0.462 232 R N -0.184 120.314 120.500 -0.003 0.000 2.173 232 R HA 0.173 4.513 4.340 -0.000 0.000 0.208 232 R C 2.475 178.803 176.300 0.047 0.000 1.035 232 R CA -0.030 56.086 56.100 0.027 0.000 1.004 232 R CB 0.002 30.319 30.300 0.027 0.000 0.917 232 R HN 0.165 nan 8.270 nan 0.000 0.462 233 L N 0.950 122.178 121.223 0.008 0.000 2.275 233 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 233 L C 1.840 178.740 176.870 0.051 0.000 1.119 233 L CA 1.287 56.140 54.840 0.022 0.000 0.790 233 L CB -0.202 41.831 42.059 -0.044 0.000 0.919 233 L HN 0.250 nan 8.230 nan 0.000 0.443 234 E N 0.203 120.424 120.200 0.035 0.000 2.072 234 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 234 E C 1.974 178.604 176.600 0.050 0.000 0.982 234 E CA 1.079 57.500 56.400 0.035 0.000 0.803 234 E CB -0.101 29.610 29.700 0.018 0.000 0.755 234 E HN 0.446 nan 8.360 nan 0.000 0.453 235 A N 1.588 124.443 122.820 0.058 0.000 2.259 235 A HA 0.046 4.366 4.320 -0.000 0.000 0.208 235 A C 0.993 178.661 177.584 0.140 0.000 1.201 235 A CA -0.186 51.889 52.037 0.063 0.000 0.824 235 A CB -0.215 18.802 19.000 0.029 0.000 0.838 235 A HN 0.125 nan 8.150 nan 0.000 0.485 236 L N 0.000 121.323 121.223 0.166 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.977 54.840 0.229 0.000 0.813 236 L CB 0.000 42.141 42.059 0.136 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502