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 3gpj_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 0.000 176.314 176.300 0.023 0.000 1.140 4 M CA 0.000 55.312 55.300 0.021 0.000 0.988 4 M CB 0.000 32.609 32.600 0.016 0.000 1.302 5 T N 3.058 117.626 114.554 0.024 0.000 0.659 5 T HA -0.148 4.202 4.350 -0.000 0.000 0.761 5 T C -0.766 173.960 174.700 0.043 0.000 0.991 5 T CA 1.259 63.374 62.100 0.025 0.000 4.013 5 T CB -1.028 67.847 68.868 0.012 0.000 2.266 5 T HN 0.691 nan 8.240 nan 0.000 0.391 6 D N 3.023 123.461 120.400 0.064 0.000 2.518 6 D HA -0.056 4.584 4.640 -0.000 0.000 0.270 6 D C 1.356 177.708 176.300 0.088 0.000 1.338 6 D CA 0.232 54.304 54.000 0.120 0.000 0.983 6 D CB 0.418 41.279 40.800 0.103 0.000 1.126 6 D HN 0.497 nan 8.370 nan 0.000 0.543 7 R N 3.260 123.783 120.500 0.038 0.000 2.320 7 R HA -0.030 4.310 4.340 -0.000 0.000 0.211 7 R C 0.085 176.284 176.300 -0.167 0.000 0.931 7 R CA -0.032 56.016 56.100 -0.087 0.000 1.071 7 R CB 0.126 30.330 30.300 -0.160 0.000 1.025 7 R HN 0.474 nan 8.270 nan 0.000 0.495 8 Y N 1.999 122.296 120.300 -0.006 0.000 2.667 8 Y HA 0.050 4.600 4.550 -0.000 0.000 0.340 8 Y C 0.488 176.384 175.900 -0.007 0.000 1.303 8 Y CA -0.480 57.616 58.100 -0.007 0.000 1.769 8 Y CB 0.090 38.544 38.460 -0.011 0.000 1.804 8 Y HN -0.032 nan 8.280 nan 0.000 0.451 9 S N 0.808 116.547 115.700 0.065 0.000 2.508 9 S HA 0.818 5.288 4.470 -0.000 0.000 0.284 9 S C 0.308 174.934 174.600 0.042 0.000 1.192 9 S CA -0.309 57.919 58.200 0.047 0.000 1.070 9 S CB 1.711 64.921 63.200 0.018 0.000 1.004 9 S HN 0.644 nan 8.310 nan 0.000 0.493 10 I N 0.104 120.503 120.570 -0.284 0.000 1.291 10 I HA -0.090 4.080 4.170 -0.000 0.000 0.292 10 I C -0.795 174.939 176.117 -0.638 0.000 1.137 10 I CA -0.360 60.630 61.300 -0.517 0.000 2.992 10 I CB -0.816 36.727 38.000 -0.762 0.000 1.839 10 I HN 0.648 nan 8.210 nan 0.000 0.540 11 S N 0.991 116.710 115.700 0.032 0.000 2.533 11 S HA 0.633 5.103 4.470 -0.000 0.000 0.271 11 S C -0.255 174.354 174.600 0.016 0.000 1.143 11 S CA -0.603 57.605 58.200 0.014 0.000 0.891 11 S CB 2.477 65.672 63.200 -0.009 0.000 1.105 11 S HN 0.363 nan 8.310 nan 0.000 0.468 12 L N 1.269 122.491 121.223 -0.002 0.000 2.693 12 L HA 0.215 4.555 4.340 -0.000 0.000 0.235 12 L C 0.836 177.681 176.870 -0.041 0.000 1.127 12 L CA 0.383 55.219 54.840 -0.005 0.000 0.914 12 L CB 0.227 42.276 42.059 -0.016 0.000 1.193 12 L HN 0.588 nan 8.230 nan 0.000 0.502 13 T N -1.563 112.948 114.554 -0.071 0.000 2.061 13 T HA 0.394 4.744 4.350 -0.000 0.000 0.190 13 T C 0.512 175.108 174.700 -0.173 0.000 0.781 13 T CA 0.501 62.524 62.100 -0.128 0.000 1.192 13 T CB 0.778 69.563 68.868 -0.138 0.000 2.891 13 T HN 0.371 nan 8.240 nan 0.000 0.450 14 S N 0.278 116.194 115.700 0.360 0.000 3.118 14 S HA -0.205 4.265 4.470 -0.000 0.000 0.631 14 S C -0.793 173.940 174.600 0.220 0.000 2.944 14 S CA 0.242 58.581 58.200 0.231 0.000 3.398 14 S CB -1.568 61.797 63.200 0.276 0.000 0.312 14 S HN 0.558 nan 8.310 nan 0.000 1.625 15 F N 1.413 121.358 119.950 -0.009 0.000 2.588 15 F HA 0.629 5.156 4.527 -0.000 0.000 0.314 15 F C 0.532 176.329 175.800 -0.005 0.000 1.134 15 F CA 0.072 58.066 58.000 -0.009 0.000 0.961 15 F CB 2.287 41.286 39.000 -0.001 0.000 1.239 15 F HN 0.972 nan 8.300 nan 0.000 0.448 16 S N 2.018 117.831 115.700 0.187 0.000 2.672 16 S HA 0.499 4.969 4.470 -0.000 0.000 0.276 16 S C -2.175 172.492 174.600 0.111 0.000 1.207 16 S CA -1.263 57.004 58.200 0.112 0.000 1.002 16 S CB 1.675 64.919 63.200 0.074 0.000 0.998 16 S HN 0.376 nan 8.310 nan 0.000 0.542 17 P HA -0.094 nan 4.420 nan 0.000 0.220 17 P C 1.372 178.698 177.300 0.043 0.000 1.144 17 P CA 1.372 64.502 63.100 0.050 0.000 0.800 17 P CB -0.140 31.584 31.700 0.040 0.000 0.772 18 S N -2.756 112.977 115.700 0.055 0.000 2.527 18 S HA 0.207 4.677 4.470 -0.000 0.000 0.222 18 S C 1.853 176.486 174.600 0.056 0.000 0.985 18 S CA 0.740 58.969 58.200 0.049 0.000 0.921 18 S CB -0.854 62.378 63.200 0.053 0.000 0.772 18 S HN 0.296 nan 8.310 nan 0.000 0.529 19 G N 1.761 110.614 108.800 0.088 0.000 2.527 19 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.218 19 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.218 19 G C 0.984 176.020 174.900 0.226 0.000 1.177 19 G CA 0.628 45.799 45.100 0.118 0.000 0.695 19 G HN 1.368 nan 8.290 nan 0.000 0.517 20 T N 0.733 115.251 114.554 -0.060 0.000 3.391 20 T HA -0.150 4.200 4.350 -0.000 0.000 0.273 20 T C 1.557 176.222 174.700 -0.059 0.000 1.251 20 T CA 2.160 64.237 62.100 -0.038 0.000 1.794 20 T CB -0.950 67.911 68.868 -0.011 0.000 0.724 20 T HN 1.019 nan 8.240 nan 0.000 0.626 21 K N 0.200 120.626 120.400 0.043 0.000 3.074 21 K HA -0.373 3.947 4.320 -0.000 0.000 0.194 21 K C 2.379 179.001 176.600 0.035 0.000 0.817 21 K CA 2.220 58.527 56.287 0.034 0.000 0.879 21 K CB -1.967 30.549 32.500 0.027 0.000 1.612 21 K HN 0.594 nan 8.250 nan 0.000 0.587 22 G N 0.991 109.591 108.800 -0.333 0.000 2.884 22 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.262 22 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.262 22 G C 1.241 175.537 174.900 -1.007 0.000 1.107 22 G CA 1.854 46.525 45.100 -0.715 0.000 0.739 22 G HN 0.399 nan 8.290 nan 0.000 0.663 23 Q N 0.185 119.651 119.800 -0.555 0.000 2.152 23 Q HA -0.087 4.253 4.340 -0.000 0.000 0.206 23 Q C 2.834 178.728 176.000 -0.177 0.000 0.985 23 Q CA 1.388 57.013 55.803 -0.297 0.000 0.863 23 Q CB -0.354 28.303 28.738 -0.135 0.000 0.904 23 Q HN 0.728 nan 8.270 nan 0.000 0.422 24 I N 0.760 121.228 120.570 -0.171 0.000 2.315 24 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 24 I C 1.696 177.796 176.117 -0.028 0.000 1.117 24 I CA 0.942 62.205 61.300 -0.061 0.000 1.404 24 I CB -0.267 37.703 38.000 -0.050 0.000 1.071 24 I HN 0.069 nan 8.210 nan 0.000 0.419 25 D N 0.450 120.787 120.400 -0.106 0.000 2.084 25 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 25 D C 2.160 178.565 176.300 0.175 0.000 0.990 25 D CA 1.559 55.564 54.000 0.009 0.000 0.826 25 D CB -0.369 40.412 40.800 -0.031 0.000 0.971 25 D HN 0.258 nan 8.370 nan 0.000 0.453 26 Y N 1.264 121.581 120.300 0.028 0.000 2.207 26 Y HA -0.051 4.499 4.550 -0.000 0.000 0.287 26 Y C 2.495 178.415 175.900 0.033 0.000 1.156 26 Y CA 0.230 58.345 58.100 0.025 0.000 1.182 26 Y CB -1.381 37.088 38.460 0.015 0.000 0.979 26 Y HN -0.088 nan 8.280 nan 0.000 0.521 27 A N 0.284 123.215 122.820 0.185 0.000 1.883 27 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 27 A C 2.418 180.079 177.584 0.129 0.000 1.186 27 A CA 1.639 53.756 52.037 0.134 0.000 0.624 27 A CB -1.192 17.871 19.000 0.104 0.000 0.822 27 A HN 0.445 nan 8.150 nan 0.000 0.444 28 L N -0.771 120.527 121.223 0.125 0.000 2.083 28 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 28 L C 2.791 179.724 176.870 0.104 0.000 1.083 28 L CA 1.721 56.630 54.840 0.115 0.000 0.752 28 L CB -0.623 41.503 42.059 0.111 0.000 0.899 28 L HN 0.365 nan 8.230 nan 0.000 0.433 29 T N -0.390 114.234 114.554 0.117 0.000 2.746 29 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 29 T C 1.980 176.722 174.700 0.069 0.000 1.039 29 T CA 1.331 63.484 62.100 0.089 0.000 1.142 29 T CB -0.243 68.681 68.868 0.093 0.000 0.866 29 T HN 0.474 nan 8.240 nan 0.000 0.444 30 A N 0.938 123.808 122.820 0.084 0.000 1.940 30 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 30 A C 2.550 180.176 177.584 0.069 0.000 1.176 30 A CA 1.495 53.576 52.037 0.073 0.000 0.631 30 A CB -0.929 18.124 19.000 0.089 0.000 0.814 30 A HN 0.393 nan 8.150 nan 0.000 0.446 31 V N 0.199 120.160 119.914 0.079 0.000 2.358 31 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 31 V C 2.483 178.596 176.094 0.032 0.000 1.047 31 V CA 1.991 64.332 62.300 0.067 0.000 1.035 31 V CB -0.657 31.217 31.823 0.084 0.000 0.658 31 V HN 0.420 nan 8.190 nan 0.000 0.452 32 K N 0.218 120.639 120.400 0.036 0.000 2.044 32 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 32 K C 2.272 178.874 176.600 0.002 0.000 1.049 32 K CA 1.544 57.841 56.287 0.017 0.000 0.927 32 K CB -0.455 32.060 32.500 0.025 0.000 0.713 32 K HN 0.507 nan 8.250 nan 0.000 0.443 33 Q N -0.074 119.732 119.800 0.010 0.000 2.234 33 Q HA -0.062 4.278 4.340 -0.000 0.000 0.206 33 Q C 1.275 177.269 176.000 -0.011 0.000 0.980 33 Q CA 0.808 56.612 55.803 0.001 0.000 0.869 33 Q CB -0.853 27.891 28.738 0.010 0.000 0.912 33 Q HN 0.248 nan 8.270 nan 0.000 0.436 34 G N 0.885 109.675 108.800 -0.016 0.000 2.594 34 G HA2 0.272 4.232 3.960 -0.000 0.000 0.243 34 G HA3 0.272 4.232 3.960 -0.000 0.000 0.243 34 G C 0.013 174.860 174.900 -0.090 0.000 1.229 34 G CA -0.569 44.500 45.100 -0.052 0.000 0.843 34 G HN 0.041 nan 8.290 nan 0.000 0.578 35 V N 0.839 120.681 119.914 -0.121 0.000 2.928 35 V HA -0.002 4.118 4.120 -0.000 0.000 0.307 35 V C 1.305 177.311 176.094 -0.147 0.000 1.105 35 V CA 0.229 62.456 62.300 -0.121 0.000 1.223 35 V CB 0.518 32.261 31.823 -0.133 0.000 0.930 35 V HN 0.836 nan 8.190 nan 0.000 0.499 36 T N 3.988 118.481 114.554 -0.101 0.000 2.860 36 T HA 0.463 4.813 4.350 -0.000 0.000 0.299 36 T C 0.105 174.737 174.700 -0.113 0.000 1.045 36 T CA -0.026 62.017 62.100 -0.095 0.000 1.071 36 T CB 0.863 69.696 68.868 -0.057 0.000 0.985 36 T HN 1.085 nan 8.240 nan 0.000 0.537 37 S N 0.837 116.472 115.700 -0.108 0.000 2.543 37 S HA 0.703 5.173 4.470 -0.000 0.000 0.274 37 S C -1.424 173.129 174.600 -0.078 0.000 1.149 37 S CA -1.165 56.976 58.200 -0.099 0.000 0.866 37 S CB 1.006 64.115 63.200 -0.151 0.000 1.111 37 S HN 0.710 nan 8.310 nan 0.000 0.457 38 L N -1.225 119.965 121.223 -0.055 0.000 2.397 38 L HA 1.121 5.461 4.340 -0.000 0.000 0.251 38 L C -0.114 176.731 176.870 -0.043 0.000 1.064 38 L CA -0.717 54.083 54.840 -0.066 0.000 0.859 38 L CB 0.947 42.974 42.059 -0.053 0.000 1.468 38 L HN 1.174 nan 8.230 nan 0.000 0.411 39 G N 0.112 108.877 108.800 -0.059 0.000 2.719 39 G HA2 0.769 4.729 3.960 -0.000 0.000 0.298 39 G HA3 0.769 4.729 3.960 -0.000 0.000 0.298 39 G C -1.632 173.254 174.900 -0.023 0.000 1.411 39 G CA -0.544 44.544 45.100 -0.019 0.000 0.991 39 G HN 0.654 nan 8.290 nan 0.000 0.509 40 I N 0.871 121.453 120.570 0.019 0.000 2.534 40 I HA 0.394 4.564 4.170 -0.000 0.000 0.288 40 I C -0.392 175.785 176.117 0.099 0.000 1.077 40 I CA -0.867 60.468 61.300 0.059 0.000 1.051 40 I CB 2.747 40.800 38.000 0.089 0.000 1.234 40 I HN 0.390 nan 8.210 nan 0.000 0.425 41 K N 5.436 125.936 120.400 0.165 0.000 2.263 41 K HA 0.781 5.101 4.320 -0.000 0.000 0.272 41 K C -0.628 176.142 176.600 0.284 0.000 1.033 41 K CA -0.239 56.158 56.287 0.183 0.000 0.884 41 K CB 1.399 34.003 32.500 0.174 0.000 1.107 41 K HN 0.771 nan 8.250 nan 0.000 0.460 42 A N 2.149 125.013 122.820 0.073 0.000 2.261 42 A HA 0.262 4.582 4.320 -0.000 0.000 0.323 42 A C 1.050 178.613 177.584 -0.034 0.000 1.107 42 A CA -0.280 51.760 52.037 0.005 0.000 0.883 42 A CB 0.641 19.589 19.000 -0.087 0.000 1.251 42 A HN 0.888 nan 8.150 nan 0.000 0.502 43 T N -1.501 113.028 114.554 -0.041 0.000 3.051 43 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 43 T C 0.527 175.228 174.700 0.001 0.000 1.127 43 T CA 1.359 63.465 62.100 0.009 0.000 1.107 43 T CB -0.454 68.410 68.868 -0.005 0.000 0.898 43 T HN 0.806 nan 8.240 nan 0.000 0.517 44 N N 0.263 118.864 118.700 -0.165 0.000 2.466 44 N HA 0.412 5.152 4.740 -0.000 0.000 0.272 44 N C 0.211 175.271 175.510 -0.749 0.000 1.455 44 N CA -0.024 52.898 53.050 -0.212 0.000 0.875 44 N CB 0.807 39.258 38.487 -0.060 0.000 1.372 44 N HN 0.571 nan 8.380 nan 0.000 0.492 45 G N -0.645 107.362 108.800 -1.321 0.000 2.320 45 G HA2 0.380 4.340 3.960 -0.000 0.000 0.297 45 G HA3 0.380 4.340 3.960 -0.000 0.000 0.297 45 G C -2.312 172.189 174.900 -0.665 0.000 1.344 45 G CA -0.429 43.888 45.100 -1.304 0.000 0.851 45 G HN 0.109 nan 8.290 nan 0.000 0.567 46 V N -0.864 118.861 119.914 -0.316 0.000 3.049 46 V HA 0.855 4.975 4.120 -0.000 0.000 0.309 46 V C -0.679 175.387 176.094 -0.047 0.000 1.148 46 V CA -0.786 61.468 62.300 -0.076 0.000 0.990 46 V CB 1.756 33.624 31.823 0.076 0.000 1.039 46 V HN 1.517 nan 8.190 nan 0.000 0.430 47 V N 5.249 125.155 119.914 -0.012 0.000 2.789 47 V HA 0.796 4.916 4.120 -0.000 0.000 0.311 47 V C -1.187 174.911 176.094 0.007 0.000 1.073 47 V CA -0.497 61.791 62.300 -0.021 0.000 0.921 47 V CB 1.892 33.700 31.823 -0.025 0.000 1.009 47 V HN 0.869 nan 8.190 nan 0.000 0.426 48 I N 3.981 124.553 120.570 0.003 0.000 2.686 48 I HA 1.050 5.220 4.170 -0.000 0.000 0.295 48 I C -0.553 175.570 176.117 0.009 0.000 1.114 48 I CA -0.711 60.603 61.300 0.023 0.000 1.038 48 I CB 1.966 40.007 38.000 0.067 0.000 1.238 48 I HN 0.918 nan 8.210 nan 0.000 0.420 49 A N 3.105 125.928 122.820 0.005 0.000 2.612 49 A HA 0.905 5.225 4.320 -0.000 0.000 0.293 49 A C -0.762 176.815 177.584 -0.013 0.000 1.075 49 A CA -0.352 51.684 52.037 -0.002 0.000 0.680 49 A CB 2.026 21.024 19.000 -0.003 0.000 1.279 49 A HN 0.924 nan 8.150 nan 0.000 0.411 50 T N -0.789 113.753 114.554 -0.020 0.000 2.645 50 T HA 0.569 4.919 4.350 -0.000 0.000 0.300 50 T C -1.641 173.046 174.700 -0.022 0.000 1.210 50 T CA -0.214 61.859 62.100 -0.044 0.000 1.034 50 T CB 1.498 70.304 68.868 -0.103 0.000 1.537 50 T HN 0.860 nan 8.240 nan 0.000 0.492 51 E N 1.097 121.279 120.200 -0.030 0.000 2.171 51 E HA 0.387 4.737 4.350 -0.000 0.000 0.271 51 E C -0.937 175.653 176.600 -0.015 0.000 0.916 51 E CA -0.612 55.787 56.400 -0.002 0.000 0.774 51 E CB 1.036 30.752 29.700 0.026 0.000 1.128 51 E HN 0.381 nan 8.360 nan 0.000 0.403 52 K N 3.942 124.340 120.400 -0.004 0.000 2.150 52 K HA 0.059 4.379 4.320 -0.000 0.000 0.261 52 K C -0.258 176.348 176.600 0.011 0.000 1.127 52 K CA -0.229 56.061 56.287 0.006 0.000 0.989 52 K CB 0.277 32.782 32.500 0.008 0.000 1.475 52 K HN 0.170 nan 8.250 nan 0.000 0.391 53 K N 2.085 122.490 120.400 0.008 0.000 2.408 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.231 53 K C -0.176 176.434 176.600 0.017 0.000 1.261 53 K CA 0.069 56.362 56.287 0.010 0.000 1.193 53 K CB -0.487 32.014 32.500 0.001 0.000 1.431 53 K HN 0.168 nan 8.250 nan 0.000 0.243 54 S N 1.655 117.366 115.700 0.018 0.000 2.998 54 S HA -0.072 4.398 4.470 -0.000 0.000 0.348 54 S C 0.261 174.872 174.600 0.019 0.000 1.210 54 S CA 0.057 58.269 58.200 0.020 0.000 1.118 54 S CB -0.047 63.163 63.200 0.017 0.000 0.832 54 S HN 0.578 nan 8.310 nan 0.000 0.516 55 S N 3.886 119.599 115.700 0.022 0.000 2.859 55 S HA 0.326 4.796 4.470 -0.000 0.000 0.245 55 S C -0.010 174.600 174.600 0.017 0.000 1.008 55 S CA -0.038 58.174 58.200 0.020 0.000 1.089 55 S CB -0.473 62.742 63.200 0.024 0.000 0.798 55 S HN 0.739 nan 8.310 nan 0.000 0.477 56 S N 1.102 116.811 115.700 0.015 0.000 2.858 56 S HA 0.120 4.590 4.470 -0.000 0.000 0.286 56 S C -2.652 171.956 174.600 0.012 0.000 0.807 56 S CA -0.779 57.429 58.200 0.013 0.000 0.800 56 S CB 0.624 63.831 63.200 0.013 0.000 1.005 56 S HN 0.039 nan 8.310 nan 0.000 0.520 57 P HA 0.070 nan 4.420 nan 0.000 0.226 57 P C 1.407 178.712 177.300 0.010 0.000 1.153 57 P CA 0.568 63.674 63.100 0.010 0.000 0.777 57 P CB 0.057 31.762 31.700 0.008 0.000 0.794 58 L N -0.854 120.375 121.223 0.010 0.000 2.270 58 L HA 0.108 4.448 4.340 -0.000 0.000 0.210 58 L C 1.516 178.393 176.870 0.011 0.000 1.104 58 L CA 0.065 54.911 54.840 0.010 0.000 0.804 58 L CB -0.709 41.356 42.059 0.009 0.000 0.937 58 L HN -0.106 nan 8.230 nan 0.000 0.450 59 A N 0.830 123.658 122.820 0.013 0.000 2.425 59 A HA 0.384 4.704 4.320 -0.000 0.000 0.249 59 A C 0.093 177.687 177.584 0.016 0.000 1.084 59 A CA -0.131 51.915 52.037 0.016 0.000 0.781 59 A CB 0.132 19.143 19.000 0.019 0.000 1.019 59 A HN 0.195 nan 8.150 nan 0.000 0.490 60 M N 3.562 123.172 119.600 0.017 0.000 2.080 60 M HA 0.133 4.613 4.480 -0.000 0.000 0.350 60 M C 1.264 177.576 176.300 0.021 0.000 1.143 60 M CA -0.155 55.155 55.300 0.017 0.000 1.064 60 M CB 1.061 33.670 32.600 0.015 0.000 1.429 60 M HN 0.928 nan 8.290 nan 0.000 0.418 61 S N 1.314 117.027 115.700 0.021 0.000 2.465 61 S HA -0.189 4.281 4.470 -0.000 0.000 0.241 61 S C 1.121 175.739 174.600 0.030 0.000 1.000 61 S CA 1.471 59.687 58.200 0.026 0.000 0.964 61 S CB -0.330 62.882 63.200 0.021 0.000 0.763 61 S HN 0.726 nan 8.310 nan 0.000 0.512 62 E N 2.166 122.381 120.200 0.025 0.000 2.072 62 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 62 E C 1.977 178.598 176.600 0.035 0.000 0.985 62 E CA 1.342 57.759 56.400 0.028 0.000 0.801 62 E CB -1.192 28.521 29.700 0.021 0.000 0.750 62 E HN 0.816 nan 8.360 nan 0.000 0.452 63 T N -0.576 113.997 114.554 0.031 0.000 3.745 63 T HA 0.140 4.490 4.350 -0.000 0.000 0.253 63 T C 0.231 174.956 174.700 0.041 0.000 1.088 63 T CA 0.130 62.249 62.100 0.032 0.000 0.969 63 T CB -0.702 68.181 68.868 0.026 0.000 1.075 63 T HN 0.040 nan 8.240 nan 0.000 0.608 64 L N -0.056 121.198 121.223 0.052 0.000 2.751 64 L HA 0.404 4.744 4.340 -0.000 0.000 0.261 64 L C -1.244 175.679 176.870 0.088 0.000 0.927 64 L CA -0.387 54.494 54.840 0.069 0.000 0.968 64 L CB 2.117 44.217 42.059 0.068 0.000 1.432 64 L HN 0.060 nan 8.230 nan 0.000 0.439 65 S N 2.598 118.366 115.700 0.114 0.000 2.478 65 S HA 0.401 4.871 4.470 -0.000 0.000 0.312 65 S C 0.470 175.201 174.600 0.219 0.000 1.094 65 S CA -0.701 57.586 58.200 0.144 0.000 1.081 65 S CB 1.952 65.235 63.200 0.138 0.000 1.007 65 S HN 0.598 nan 8.310 nan 0.000 0.475 66 K N 1.310 121.834 120.400 0.206 0.000 2.314 66 K HA 0.148 4.468 4.320 -0.000 0.000 0.198 66 K C -0.088 176.663 176.600 0.251 0.000 1.045 66 K CA 0.543 56.976 56.287 0.243 0.000 0.988 66 K CB 0.301 32.894 32.500 0.156 0.000 0.783 66 K HN 0.342 nan 8.250 nan 0.000 0.484 67 V N 1.777 121.836 119.914 0.241 0.000 2.370 67 V HA 0.221 4.341 4.120 -0.000 0.000 0.279 67 V C -0.383 175.903 176.094 0.320 0.000 1.029 67 V CA -0.600 61.868 62.300 0.280 0.000 0.870 67 V CB 1.487 33.439 31.823 0.214 0.000 0.984 67 V HN 0.019 nan 8.190 nan 0.000 0.451 68 S N 4.646 120.540 115.700 0.324 0.000 2.542 68 S HA 0.657 5.127 4.470 -0.000 0.000 0.293 68 S C -0.654 173.897 174.600 -0.083 0.000 1.089 68 S CA -0.601 57.681 58.200 0.136 0.000 0.961 68 S CB 2.089 65.322 63.200 0.055 0.000 1.062 68 S HN 0.725 nan 8.310 nan 0.000 0.483 69 L N 3.662 124.641 121.223 -0.408 0.000 2.290 69 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 69 L C 0.035 176.661 176.870 -0.407 0.000 1.078 69 L CA -0.407 53.921 54.840 -0.853 0.000 0.815 69 L CB 0.163 41.590 42.059 -1.053 0.000 1.162 69 L HN 0.764 nan 8.230 nan 0.000 0.435 70 L N 3.477 124.508 121.223 -0.320 0.000 2.200 70 L HA 0.172 4.512 4.340 -0.000 0.000 0.200 70 L C 1.004 177.759 176.870 -0.191 0.000 1.072 70 L CA 0.817 55.543 54.840 -0.189 0.000 0.787 70 L CB -0.090 41.893 42.059 -0.126 0.000 0.957 70 L HN 0.797 nan 8.230 nan 0.000 0.459 71 T N -4.834 109.559 114.554 -0.268 0.000 2.804 71 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 71 T C -2.408 172.034 174.700 -0.430 0.000 1.099 71 T CA -1.572 60.279 62.100 -0.414 0.000 1.011 71 T CB 1.677 70.294 68.868 -0.418 0.000 1.291 71 T HN -0.234 nan 8.240 nan 0.000 0.523 72 P HA 0.194 nan 4.420 nan 0.000 0.242 72 P C -0.142 177.112 177.300 -0.077 0.000 1.197 72 P CA 0.676 63.614 63.100 -0.270 0.000 0.765 72 P CB 0.067 31.617 31.700 -0.250 0.000 0.936 73 D N -0.686 119.664 120.400 -0.084 0.000 2.556 73 D HA 0.292 4.932 4.640 -0.000 0.000 0.237 73 D C 0.359 176.735 176.300 0.127 0.000 1.296 73 D CA 0.041 54.090 54.000 0.081 0.000 0.807 73 D CB 1.170 42.023 40.800 0.089 0.000 1.084 73 D HN 0.246 nan 8.370 nan 0.000 0.510 74 I N 0.562 121.167 120.570 0.059 0.000 2.569 74 I HA 0.493 4.663 4.170 -0.000 0.000 0.290 74 I C 0.043 176.206 176.117 0.078 0.000 1.088 74 I CA -0.806 60.548 61.300 0.090 0.000 1.047 74 I CB 2.552 40.551 38.000 -0.002 0.000 1.237 74 I HN -0.180 nan 8.210 nan 0.000 0.421 75 G N 3.708 112.666 108.800 0.263 0.000 2.569 75 G HA2 0.895 4.855 3.960 -0.000 0.000 0.300 75 G HA3 0.895 4.855 3.960 -0.000 0.000 0.300 75 G C -1.648 173.400 174.900 0.247 0.000 1.269 75 G CA -0.634 44.666 45.100 0.334 0.000 0.959 75 G HN 0.768 nan 8.290 nan 0.000 0.478 76 A N -0.741 122.229 122.820 0.251 0.000 2.539 76 A HA 0.881 5.201 4.320 -0.000 0.000 0.296 76 A C -1.408 176.389 177.584 0.354 0.000 1.073 76 A CA -0.762 51.433 52.037 0.263 0.000 0.700 76 A CB 2.145 21.272 19.000 0.211 0.000 1.296 76 A HN 1.833 nan 8.150 nan 0.000 0.405 77 V N 1.383 121.481 119.914 0.308 0.000 3.087 77 V HA 0.799 4.919 4.120 -0.000 0.000 0.306 77 V C -1.627 174.551 176.094 0.140 0.000 1.187 77 V CA -0.469 61.950 62.300 0.199 0.000 0.999 77 V CB 2.279 34.168 31.823 0.110 0.000 1.049 77 V HN 1.602 nan 8.190 nan 0.000 0.431 78 Y N 1.895 121.994 120.300 -0.335 0.000 2.944 78 Y HA 0.929 5.479 4.550 -0.000 0.000 0.312 78 Y C -0.655 175.136 175.900 -0.181 0.000 1.417 78 Y CA -1.653 56.288 58.100 -0.265 0.000 1.105 78 Y CB 1.571 39.755 38.460 -0.460 0.000 1.364 78 Y HN 0.492 nan 8.280 nan 0.000 0.540 79 S N -0.097 115.363 115.700 -0.401 0.000 2.605 79 S HA 0.650 5.120 4.470 -0.000 0.000 0.279 79 S C -0.369 174.201 174.600 -0.050 0.000 1.166 79 S CA -0.198 57.759 58.200 -0.404 0.000 0.975 79 S CB 0.898 63.981 63.200 -0.195 0.000 1.111 79 S HN 1.725 nan 8.310 nan 0.000 0.465 80 G N 2.784 111.574 108.800 -0.018 0.000 2.233 80 G HA2 0.053 4.013 3.960 -0.000 0.000 0.162 80 G HA3 0.053 4.013 3.960 -0.000 0.000 0.162 80 G C -1.375 173.686 174.900 0.269 0.000 1.327 80 G CA -0.882 44.312 45.100 0.157 0.000 1.187 80 G HN 0.602 nan 8.290 nan 0.000 0.479 81 M N 2.746 122.510 119.600 0.274 0.000 2.319 81 M HA 0.378 4.858 4.480 -0.000 0.000 0.343 81 M C 1.769 178.206 176.300 0.228 0.000 1.364 81 M CA 0.452 55.888 55.300 0.225 0.000 1.292 81 M CB 0.767 33.455 32.600 0.147 0.000 1.432 81 M HN 0.895 nan 8.290 nan 0.000 0.448 82 G N 3.977 112.946 108.800 0.283 0.000 2.703 82 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.222 82 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.222 82 G C -1.018 173.885 174.900 0.006 0.000 1.183 82 G CA 1.121 46.273 45.100 0.086 0.000 0.775 82 G HN 0.495 nan 8.290 nan 0.000 0.615 83 P HA -0.043 nan 4.420 nan 0.000 0.216 83 P C 1.194 178.528 177.300 0.057 0.000 1.153 83 P CA 1.593 64.719 63.100 0.043 0.000 0.858 83 P CB -0.062 31.662 31.700 0.040 0.000 0.789 84 D N -2.112 118.347 120.400 0.099 0.000 2.123 84 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 84 D C 1.824 178.240 176.300 0.194 0.000 0.992 84 D CA 1.102 55.223 54.000 0.202 0.000 0.833 84 D CB -1.082 39.884 40.800 0.277 0.000 0.954 84 D HN 0.208 nan 8.370 nan 0.000 0.455 85 Y N 1.582 121.812 120.300 -0.117 0.000 2.128 85 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 85 Y C 2.432 178.212 175.900 -0.200 0.000 1.154 85 Y CA 1.884 59.816 58.100 -0.279 0.000 1.149 85 Y CB -0.228 37.725 38.460 -0.844 0.000 0.976 85 Y HN -0.193 nan 8.280 nan 0.000 0.505 86 R N 0.153 120.569 120.500 -0.141 0.000 2.115 86 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 86 R C 2.346 178.537 176.300 -0.183 0.000 1.133 86 R CA 3.038 59.026 56.100 -0.187 0.000 0.935 86 R CB -0.891 29.379 30.300 -0.051 0.000 0.853 86 R HN 0.465 nan 8.270 nan 0.000 0.433 87 V N -1.023 118.850 119.914 -0.068 0.000 2.490 87 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 87 V C 2.160 178.208 176.094 -0.076 0.000 1.061 87 V CA 1.644 63.925 62.300 -0.032 0.000 1.064 87 V CB -0.630 31.227 31.823 0.057 0.000 0.670 87 V HN 0.307 nan 8.190 nan 0.000 0.461 88 L N -0.273 120.871 121.223 -0.131 0.000 2.131 88 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 88 L C 2.648 179.341 176.870 -0.295 0.000 1.092 88 L CA 1.459 56.144 54.840 -0.258 0.000 0.759 88 L CB -0.348 41.504 42.059 -0.346 0.000 0.903 88 L HN 0.282 nan 8.230 nan 0.000 0.435 89 V N -0.502 119.172 119.914 -0.399 0.000 2.270 89 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 89 V C 2.121 178.081 176.094 -0.223 0.000 1.043 89 V CA 1.902 63.971 62.300 -0.384 0.000 1.014 89 V CB -0.537 30.978 31.823 -0.513 0.000 0.645 89 V HN 0.438 nan 8.190 nan 0.000 0.447 90 D N 0.272 120.563 120.400 -0.180 0.000 2.106 90 D HA -0.201 4.439 4.640 -0.000 0.000 0.191 90 D C 2.225 178.469 176.300 -0.092 0.000 0.997 90 D CA 1.530 55.461 54.000 -0.115 0.000 0.834 90 D CB -0.243 40.504 40.800 -0.088 0.000 0.956 90 D HN 0.433 nan 8.370 nan 0.000 0.448 91 K N 0.542 120.887 120.400 -0.092 0.000 2.063 91 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 91 K C 2.362 178.916 176.600 -0.078 0.000 1.048 91 K CA 1.147 57.391 56.287 -0.072 0.000 0.928 91 K CB -0.075 32.381 32.500 -0.073 0.000 0.713 91 K HN -0.048 nan 8.250 nan 0.000 0.442 92 S N 0.635 116.265 115.700 -0.116 0.000 2.402 92 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 92 S C 1.807 176.374 174.600 -0.055 0.000 1.021 92 S CA 1.057 59.194 58.200 -0.106 0.000 0.974 92 S CB -0.083 63.029 63.200 -0.147 0.000 0.800 92 S HN 0.270 nan 8.310 nan 0.000 0.484 93 R N 1.068 121.539 120.500 -0.049 0.000 2.073 93 R HA 0.053 4.393 4.340 -0.000 0.000 0.229 93 R C 2.429 178.795 176.300 0.110 0.000 1.120 93 R CA 1.090 57.201 56.100 0.019 0.000 0.967 93 R CB -0.131 30.153 30.300 -0.027 0.000 0.862 93 R HN 0.277 nan 8.270 nan 0.000 0.436 94 K N 0.615 121.034 120.400 0.031 0.000 1.984 94 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 94 K C 1.986 178.644 176.600 0.097 0.000 1.046 94 K CA 1.184 57.495 56.287 0.039 0.000 0.934 94 K CB -0.313 32.178 32.500 -0.014 0.000 0.717 94 K HN 0.012 nan 8.250 nan 0.000 0.438 95 V N 1.396 121.337 119.914 0.045 0.000 2.439 95 V HA -0.301 3.819 4.120 -0.000 0.000 0.253 95 V C 2.106 178.247 176.094 0.078 0.000 1.074 95 V CA 2.275 64.599 62.300 0.041 0.000 1.076 95 V CB -0.554 31.266 31.823 -0.006 0.000 0.664 95 V HN 0.506 nan 8.190 nan 0.000 0.461 96 A N -1.539 121.341 122.820 0.100 0.000 1.930 96 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 96 A C 1.875 179.524 177.584 0.108 0.000 1.175 96 A CA 2.098 54.193 52.037 0.097 0.000 0.627 96 A CB -0.702 18.359 19.000 0.103 0.000 0.815 96 A HN 0.767 nan 8.150 nan 0.000 0.443 97 H N -0.427 118.689 119.070 0.076 0.000 2.287 97 H HA -0.037 4.519 4.556 -0.000 0.000 0.309 97 H C 2.711 178.057 175.328 0.030 0.000 1.059 97 H CA 2.308 58.385 56.048 0.048 0.000 1.357 97 H CB -0.684 29.095 29.762 0.028 0.000 1.409 97 H HN 0.583 nan 8.280 nan 0.000 0.515 98 T N -1.801 112.851 114.554 0.162 0.000 2.737 98 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 98 T C 1.746 176.475 174.700 0.048 0.000 1.040 98 T CA 1.775 63.919 62.100 0.073 0.000 1.142 98 T CB -0.461 68.435 68.868 0.047 0.000 0.861 98 T HN 0.133 nan 8.240 nan 0.000 0.456 99 S N -0.673 115.077 115.700 0.083 0.000 2.575 99 S HA 0.433 4.903 4.470 -0.000 0.000 0.237 99 S C 0.005 174.721 174.600 0.194 0.000 0.975 99 S CA -0.680 57.575 58.200 0.092 0.000 0.960 99 S CB 0.029 63.283 63.200 0.091 0.000 0.822 99 S HN 0.672 nan 8.310 nan 0.000 0.472 100 Y N 0.561 120.870 120.300 0.014 0.000 3.297 100 Y HA 0.273 4.823 4.550 -0.000 0.000 0.165 100 Y C 1.588 177.499 175.900 0.018 0.000 0.957 100 Y CA 0.062 58.212 58.100 0.083 0.000 1.825 100 Y CB -0.124 38.385 38.460 0.082 0.000 1.403 100 Y HN -0.051 nan 8.280 nan 0.000 0.297 101 K N 1.074 121.543 120.400 0.115 0.000 2.152 101 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 101 K C 0.928 177.450 176.600 -0.129 0.000 1.048 101 K CA 1.421 57.639 56.287 -0.115 0.000 0.933 101 K CB -0.095 32.133 32.500 -0.454 0.000 0.721 101 K HN 0.236 nan 8.250 nan 0.000 0.447 102 R N 0.448 120.896 120.500 -0.086 0.000 2.535 102 R HA -0.029 4.311 4.340 -0.000 0.000 0.233 102 R C 0.331 176.528 176.300 -0.172 0.000 1.202 102 R CA -0.085 55.961 56.100 -0.090 0.000 1.205 102 R CB -0.276 30.001 30.300 -0.038 0.000 1.153 102 R HN 0.282 nan 8.270 nan 0.000 0.512 103 Y N 0.596 120.714 120.300 -0.304 0.000 2.551 103 Y HA -0.284 4.266 4.550 -0.000 0.000 0.253 103 Y C 1.954 177.746 175.900 -0.180 0.000 1.206 103 Y CA 1.309 59.240 58.100 -0.281 0.000 1.646 103 Y CB -0.892 37.294 38.460 -0.458 0.000 0.964 103 Y HN 0.465 nan 8.280 nan 0.000 0.652 104 G N 0.130 108.894 108.800 -0.060 0.000 2.179 104 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 104 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 104 G C -0.078 174.779 174.900 -0.072 0.000 1.010 104 G CA 0.532 45.588 45.100 -0.073 0.000 0.736 104 G HN 0.602 nan 8.290 nan 0.000 0.513 105 E N -1.180 119.000 120.200 -0.033 0.000 2.390 105 E HA 0.582 4.932 4.350 -0.000 0.000 0.277 105 E C -0.920 175.713 176.600 0.056 0.000 0.939 105 E CA -1.439 54.959 56.400 -0.003 0.000 0.769 105 E CB 1.108 30.878 29.700 0.116 0.000 1.251 105 E HN 0.096 nan 8.360 nan 0.000 0.450 106 Y N 1.599 121.963 120.300 0.107 0.000 2.480 106 Y HA 0.152 4.702 4.550 -0.000 0.000 0.338 106 Y C -1.632 174.227 175.900 -0.068 0.000 1.220 106 Y CA -1.303 56.811 58.100 0.023 0.000 1.430 106 Y CB 0.203 38.637 38.460 -0.043 0.000 1.311 106 Y HN 0.351 nan 8.280 nan 0.000 0.575 107 P HA 0.051 nan 4.420 nan 0.000 0.269 107 P C -2.655 174.390 177.300 -0.424 0.000 1.215 107 P CA -1.249 61.310 63.100 -0.902 0.000 0.780 107 P CB 0.521 31.749 31.700 -0.787 0.000 0.898 108 P HA 0.065 nan 4.420 nan 0.000 0.282 108 P C 0.873 178.047 177.300 -0.211 0.000 1.249 108 P CA -0.071 62.899 63.100 -0.216 0.000 0.806 108 P CB 0.452 32.053 31.700 -0.165 0.000 0.984 109 T N 2.692 117.171 114.554 -0.124 0.000 2.564 109 T HA -0.282 4.068 4.350 -0.000 0.000 0.264 109 T C 1.677 176.196 174.700 -0.302 0.000 1.100 109 T CA 2.666 64.694 62.100 -0.120 0.000 1.171 109 T CB -0.878 68.022 68.868 0.053 0.000 0.863 109 T HN 0.623 nan 8.240 nan 0.000 0.430 110 K N 1.700 121.902 120.400 -0.330 0.000 2.089 110 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 110 K C 2.331 178.668 176.600 -0.439 0.000 1.048 110 K CA 1.704 57.663 56.287 -0.548 0.000 0.926 110 K CB -0.770 31.605 32.500 -0.210 0.000 0.714 110 K HN 0.333 nan 8.250 nan 0.000 0.448 111 L N 0.459 121.497 121.223 -0.308 0.000 2.044 111 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 111 L C 2.642 179.335 176.870 -0.295 0.000 1.075 111 L CA 0.406 55.084 54.840 -0.269 0.000 0.747 111 L CB -0.554 41.356 42.059 -0.247 0.000 0.903 111 L HN 0.162 nan 8.230 nan 0.000 0.435 112 L N -0.143 120.897 121.223 -0.304 0.000 2.042 112 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 112 L C 2.368 179.065 176.870 -0.289 0.000 1.076 112 L CA 1.695 56.385 54.840 -0.250 0.000 0.749 112 L CB -0.521 41.415 42.059 -0.206 0.000 0.893 112 L HN -0.076 nan 8.230 nan 0.000 0.432 113 V N -1.075 118.604 119.914 -0.392 0.000 2.295 113 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 113 V C 2.763 178.465 176.094 -0.653 0.000 1.049 113 V CA 1.869 63.865 62.300 -0.506 0.000 1.024 113 V CB -0.776 30.622 31.823 -0.707 0.000 0.648 113 V HN 0.636 nan 8.190 nan 0.000 0.447 114 S N -0.986 114.298 115.700 -0.695 0.000 2.387 114 S HA -0.238 4.232 4.470 -0.000 0.000 0.230 114 S C 2.023 176.423 174.600 -0.332 0.000 1.035 114 S CA 1.666 59.503 58.200 -0.605 0.000 1.014 114 S CB -0.262 62.748 63.200 -0.316 0.000 0.836 114 S HN 0.613 nan 8.310 nan 0.000 0.466 115 E N 0.690 120.736 120.200 -0.257 0.000 2.017 115 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 115 E C 2.331 178.830 176.600 -0.169 0.000 0.997 115 E CA 1.370 57.673 56.400 -0.161 0.000 0.804 115 E CB -0.903 28.723 29.700 -0.123 0.000 0.757 115 E HN 0.463 nan 8.360 nan 0.000 0.448 116 V N 1.983 121.770 119.914 -0.212 0.000 2.324 116 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 116 V C 2.525 178.495 176.094 -0.207 0.000 1.060 116 V CA 1.988 64.160 62.300 -0.213 0.000 1.042 116 V CB -1.180 30.511 31.823 -0.220 0.000 0.650 116 V HN 0.246 nan 8.190 nan 0.000 0.450 117 A N -0.072 122.610 122.820 -0.231 0.000 1.892 117 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 117 A C 2.389 179.935 177.584 -0.064 0.000 1.188 117 A CA 2.483 54.435 52.037 -0.142 0.000 0.631 117 A CB -0.610 18.283 19.000 -0.178 0.000 0.822 117 A HN 0.539 nan 8.150 nan 0.000 0.447 118 K N -0.374 119.984 120.400 -0.069 0.000 2.063 118 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 118 K C 1.906 178.498 176.600 -0.013 0.000 1.048 118 K CA 1.656 57.931 56.287 -0.020 0.000 0.928 118 K CB -0.347 32.140 32.500 -0.023 0.000 0.713 118 K HN 0.553 nan 8.250 nan 0.000 0.442 119 I N 0.833 121.371 120.570 -0.052 0.000 2.127 119 I HA -0.368 3.802 4.170 -0.000 0.000 0.241 119 I C 2.550 178.682 176.117 0.025 0.000 1.075 119 I CA 1.627 62.907 61.300 -0.033 0.000 1.334 119 I CB -0.254 37.672 38.000 -0.123 0.000 1.040 119 I HN 0.280 nan 8.210 nan 0.000 0.405 120 M N -0.348 119.212 119.600 -0.067 0.000 2.080 120 M HA -0.255 4.225 4.480 -0.000 0.000 0.260 120 M C 2.413 178.790 176.300 0.129 0.000 1.068 120 M CA 1.672 57.004 55.300 0.054 0.000 1.109 120 M CB -0.630 31.942 32.600 -0.047 0.000 1.342 120 M HN 0.253 nan 8.290 nan 0.000 0.405 121 Q N 1.279 121.119 119.800 0.067 0.000 2.133 121 Q HA -0.249 4.091 4.340 -0.000 0.000 0.208 121 Q C 1.531 177.573 176.000 0.069 0.000 0.991 121 Q CA 2.057 57.900 55.803 0.067 0.000 0.867 121 Q CB -0.257 28.514 28.738 0.055 0.000 0.911 121 Q HN 0.622 nan 8.270 nan 0.000 0.417 122 E N -0.408 119.837 120.200 0.075 0.000 2.150 122 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 122 E C 1.594 178.240 176.600 0.076 0.000 0.985 122 E CA 0.842 57.283 56.400 0.069 0.000 0.814 122 E CB -0.128 29.611 29.700 0.064 0.000 0.752 122 E HN 0.431 nan 8.360 nan 0.000 0.466 123 A N 0.396 123.296 122.820 0.132 0.000 2.239 123 A HA -0.045 4.275 4.320 -0.000 0.000 0.209 123 A C 1.841 179.447 177.584 0.037 0.000 1.171 123 A CA 0.913 53.004 52.037 0.090 0.000 0.768 123 A CB -0.159 18.941 19.000 0.167 0.000 0.790 123 A HN 0.076 nan 8.150 nan 0.000 0.478 124 T N -1.841 112.738 114.554 0.041 0.000 3.023 124 T HA 0.153 4.503 4.350 -0.000 0.000 0.253 124 T C 1.516 176.197 174.700 -0.031 0.000 1.038 124 T CA 0.839 62.938 62.100 -0.000 0.000 0.962 124 T CB 0.197 69.074 68.868 0.014 0.000 1.018 124 T HN 0.647 nan 8.240 nan 0.000 0.521 125 Q N -0.370 119.424 119.800 -0.009 0.000 2.237 125 Q HA 0.290 4.630 4.340 -0.000 0.000 0.254 125 Q C 0.181 176.181 176.000 0.001 0.000 0.771 125 Q CA -0.024 55.771 55.803 -0.013 0.000 0.958 125 Q CB 0.807 29.547 28.738 0.003 0.000 1.202 125 Q HN 0.209 nan 8.270 nan 0.000 0.492 126 S N 0.645 116.351 115.700 0.010 0.000 2.569 126 S HA 0.265 4.735 4.470 -0.000 0.000 0.274 126 S C 0.459 175.067 174.600 0.013 0.000 1.353 126 S CA 0.196 58.404 58.200 0.015 0.000 1.023 126 S CB 0.658 63.868 63.200 0.018 0.000 0.876 126 S HN 0.439 nan 8.310 nan 0.000 0.540 127 G N -0.219 108.596 108.800 0.025 0.000 2.544 127 G HA2 0.430 4.390 3.960 -0.000 0.000 0.242 127 G HA3 0.430 4.390 3.960 -0.000 0.000 0.242 127 G C 1.000 175.926 174.900 0.044 0.000 1.247 127 G CA -0.219 44.906 45.100 0.042 0.000 0.840 127 G HN 1.458 nan 8.290 nan 0.000 0.578 128 G N -1.320 107.528 108.800 0.080 0.000 2.416 128 G HA2 0.096 4.056 3.960 -0.000 0.000 0.301 128 G HA3 0.096 4.056 3.960 -0.000 0.000 0.301 128 G C 0.316 175.167 174.900 -0.081 0.000 0.985 128 G CA 1.218 46.339 45.100 0.035 0.000 0.934 128 G HN 1.980 nan 8.290 nan 0.000 0.513 129 V N -4.192 115.678 119.914 -0.073 0.000 3.181 129 V HA 0.987 5.107 4.120 -0.000 0.000 0.308 129 V C -0.136 175.892 176.094 -0.109 0.000 1.214 129 V CA -1.014 61.219 62.300 -0.112 0.000 1.053 129 V CB 1.889 33.648 31.823 -0.106 0.000 1.069 129 V HN 0.900 nan 8.190 nan 0.000 0.441 130 R N 0.560 120.974 120.500 -0.143 0.000 2.778 130 R HA 0.824 5.164 4.340 -0.000 0.000 0.277 130 R C -2.953 173.259 176.300 -0.148 0.000 0.977 130 R CA -1.825 54.203 56.100 -0.119 0.000 0.950 130 R CB 1.518 31.754 30.300 -0.107 0.000 1.165 130 R HN 0.508 nan 8.270 nan 0.000 0.474 131 P HA 0.043 nan 4.420 nan 0.000 0.271 131 P C -0.994 176.280 177.300 -0.043 0.000 1.244 131 P CA -0.165 62.928 63.100 -0.011 0.000 0.793 131 P CB 0.291 32.015 31.700 0.040 0.000 0.984 132 F N -0.281 119.683 119.950 0.023 0.000 2.427 132 F HA 0.327 4.854 4.527 -0.000 0.000 0.352 132 F C 1.713 177.548 175.800 0.058 0.000 1.100 132 F CA 0.360 58.381 58.000 0.036 0.000 1.191 132 F CB 0.149 39.172 39.000 0.038 0.000 1.128 132 F HN 0.254 nan 8.300 nan 0.000 0.533 133 G N 2.994 111.921 108.800 0.211 0.000 3.574 133 G HA2 0.439 4.399 3.960 -0.000 0.000 0.262 133 G HA3 0.439 4.399 3.960 -0.000 0.000 0.262 133 G C -0.684 174.343 174.900 0.212 0.000 1.231 133 G CA 0.026 45.230 45.100 0.174 0.000 1.608 133 G HN 0.588 nan 8.290 nan 0.000 0.628 134 V N -3.894 116.167 119.914 0.245 0.000 3.188 134 V HA 0.886 5.006 4.120 -0.000 0.000 0.305 134 V C -0.658 175.559 176.094 0.205 0.000 1.232 134 V CA -1.038 61.415 62.300 0.255 0.000 1.043 134 V CB 1.885 33.900 31.823 0.320 0.000 1.068 134 V HN 0.001 nan 8.190 nan 0.000 0.439 135 S N 1.766 117.583 115.700 0.194 0.000 2.526 135 S HA 0.869 5.339 4.470 -0.000 0.000 0.293 135 S C -0.801 173.902 174.600 0.172 0.000 1.092 135 S CA -0.632 57.660 58.200 0.155 0.000 0.980 135 S CB 1.372 64.649 63.200 0.128 0.000 1.048 135 S HN 0.754 nan 8.310 nan 0.000 0.483 136 L N 2.840 124.156 121.223 0.155 0.000 2.333 136 L HA 0.645 4.985 4.340 -0.000 0.000 0.269 136 L C -0.974 175.990 176.870 0.156 0.000 1.010 136 L CA -0.787 54.161 54.840 0.179 0.000 0.818 136 L CB 1.286 43.445 42.059 0.168 0.000 1.306 136 L HN 0.358 nan 8.230 nan 0.000 0.430 137 L N 3.873 125.193 121.223 0.161 0.000 2.353 137 L HA 0.532 4.872 4.340 -0.000 0.000 0.270 137 L C -0.756 176.222 176.870 0.180 0.000 1.003 137 L CA -0.248 54.684 54.840 0.154 0.000 0.862 137 L CB 1.569 43.684 42.059 0.093 0.000 1.221 137 L HN 0.487 nan 8.230 nan 0.000 0.430 138 I N 2.797 123.489 120.570 0.203 0.000 2.377 138 I HA 0.653 4.823 4.170 -0.000 0.000 0.293 138 I C 0.180 176.442 176.117 0.242 0.000 0.987 138 I CA -0.395 61.022 61.300 0.195 0.000 1.185 138 I CB 1.962 40.041 38.000 0.132 0.000 1.341 138 I HN 0.567 nan 8.210 nan 0.000 0.455 139 A N 4.355 127.312 122.820 0.229 0.000 2.374 139 A HA 0.946 5.266 4.320 -0.000 0.000 0.305 139 A C -0.319 177.422 177.584 0.262 0.000 1.053 139 A CA -0.380 51.806 52.037 0.249 0.000 0.726 139 A CB 1.675 20.800 19.000 0.208 0.000 1.229 139 A HN 0.886 nan 8.150 nan 0.000 0.431 140 G N 0.416 109.389 108.800 0.289 0.000 2.619 140 G HA2 0.619 4.579 3.960 -0.000 0.000 0.305 140 G HA3 0.619 4.579 3.960 -0.000 0.000 0.305 140 G C -1.706 173.383 174.900 0.315 0.000 1.330 140 G CA -0.343 44.921 45.100 0.274 0.000 0.789 140 G HN 1.197 nan 8.290 nan 0.000 0.487 141 H N 0.078 119.194 119.070 0.076 0.000 3.038 141 H HA 0.573 5.129 4.556 -0.000 0.000 0.362 141 H C -1.886 173.381 175.328 -0.102 0.000 1.167 141 H CA -0.264 55.715 56.048 -0.115 0.000 1.197 141 H CB 2.517 32.037 29.762 -0.403 0.000 1.840 141 H HN 0.770 nan 8.280 nan 0.000 0.540 142 D N 1.630 121.551 120.400 -0.797 0.000 2.661 142 D HA 0.112 4.752 4.640 -0.000 0.000 0.228 142 D C 0.787 176.723 176.300 -0.606 0.000 1.183 142 D CA -0.800 52.926 54.000 -0.457 0.000 0.844 142 D CB 1.710 42.413 40.800 -0.161 0.000 1.555 142 D HN 0.531 nan 8.370 nan 0.000 0.453 143 E N 0.198 120.244 120.200 -0.258 0.000 2.086 143 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 143 E C 0.508 176.880 176.600 -0.380 0.000 1.012 143 E CA 1.451 57.684 56.400 -0.278 0.000 0.812 143 E CB -0.081 29.487 29.700 -0.221 0.000 0.743 143 E HN 0.573 nan 8.360 nan 0.000 0.453 144 F N -0.309 119.559 119.950 -0.137 0.000 2.765 144 F HA 0.196 4.723 4.527 -0.000 0.000 0.302 144 F C 1.382 177.125 175.800 -0.094 0.000 1.111 144 F CA 0.071 58.016 58.000 -0.092 0.000 1.359 144 F CB 0.433 39.397 39.000 -0.061 0.000 1.097 144 F HN 0.010 nan 8.300 nan 0.000 0.577 145 N N -0.833 117.850 118.700 -0.028 0.000 2.113 145 N HA 0.203 4.943 4.740 -0.000 0.000 0.223 145 N C 1.258 176.714 175.510 -0.089 0.000 1.310 145 N CA 0.850 53.887 53.050 -0.022 0.000 0.896 145 N CB 1.119 39.612 38.487 0.010 0.000 1.097 145 N HN 0.286 nan 8.380 nan 0.000 0.507 146 G N 1.630 110.263 108.800 -0.279 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 -0.336 174.391 174.900 -0.287 0.000 1.209 146 G CA -0.101 44.824 45.100 -0.292 0.000 0.959 146 G HN 0.150 nan 8.290 nan 0.000 0.563 147 F N -0.559 119.505 119.950 0.190 0.000 2.364 147 F HA 0.830 5.357 4.527 -0.000 0.000 0.316 147 F C 0.592 176.476 175.800 0.141 0.000 1.133 147 F CA -0.301 57.820 58.000 0.201 0.000 1.051 147 F CB 1.442 40.560 39.000 0.196 0.000 1.342 147 F HN 0.592 nan 8.300 nan 0.000 0.507 148 L N 0.917 122.167 121.223 0.046 0.000 2.611 148 L HA 0.469 4.809 4.340 -0.000 0.000 0.260 148 L C -2.151 174.702 176.870 -0.028 0.000 0.924 148 L CA -0.686 54.221 54.840 0.112 0.000 0.901 148 L CB 1.196 43.324 42.059 0.114 0.000 1.369 148 L HN 0.510 nan 8.230 nan 0.000 0.415 149 Y N 2.360 122.790 120.300 0.217 0.000 2.545 149 Y HA 0.676 5.226 4.550 -0.000 0.000 0.348 149 Y C -0.458 175.598 175.900 0.260 0.000 1.002 149 Y CA -0.476 57.773 58.100 0.247 0.000 1.039 149 Y CB 2.235 40.787 38.460 0.153 0.000 1.271 149 Y HN 0.604 nan 8.280 nan 0.000 0.467 150 Q N 1.963 122.046 119.800 0.471 0.000 2.340 150 Q HA 0.705 5.045 4.340 -0.000 0.000 0.268 150 Q C -2.101 173.966 176.000 0.111 0.000 1.031 150 Q CA -0.776 55.228 55.803 0.335 0.000 0.804 150 Q CB 2.035 31.103 28.738 0.549 0.000 1.286 150 Q HN 0.608 nan 8.270 nan 0.000 0.448 151 V N 3.554 123.520 119.914 0.085 0.000 2.495 151 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 151 V C -0.671 175.449 176.094 0.043 0.000 1.031 151 V CA -0.783 61.522 62.300 0.009 0.000 0.871 151 V CB 1.870 33.688 31.823 -0.008 0.000 0.988 151 V HN 0.786 nan 8.190 nan 0.000 0.432 152 D N 4.923 125.341 120.400 0.028 0.000 2.272 152 D HA 0.422 5.062 4.640 -0.000 0.000 0.247 152 D C -1.820 174.539 176.300 0.098 0.000 0.990 152 D CA -1.960 52.103 54.000 0.105 0.000 0.931 152 D CB 2.126 43.029 40.800 0.170 0.000 1.195 152 D HN 0.175 nan 8.370 nan 0.000 0.477 153 P HA -0.130 nan 4.420 nan 0.000 0.223 153 P C 1.043 178.412 177.300 0.115 0.000 1.144 153 P CA 1.143 64.326 63.100 0.140 0.000 0.783 153 P CB 0.214 32.003 31.700 0.148 0.000 0.771 154 S N -2.152 113.609 115.700 0.101 0.000 2.461 154 S HA 0.127 4.597 4.470 -0.000 0.000 0.228 154 S C 1.741 176.389 174.600 0.080 0.000 1.005 154 S CA 0.849 59.099 58.200 0.083 0.000 0.942 154 S CB -1.100 62.159 63.200 0.097 0.000 0.776 154 S HN 0.267 nan 8.310 nan 0.000 0.514 155 G N 0.162 109.010 108.800 0.081 0.000 2.163 155 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.213 155 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.213 155 G C 0.037 174.999 174.900 0.103 0.000 0.991 155 G CA -0.006 45.140 45.100 0.076 0.000 0.653 155 G HN 0.598 nan 8.290 nan 0.000 0.518 156 S N -0.184 115.555 115.700 0.065 0.000 2.616 156 S HA 0.812 5.282 4.470 -0.000 0.000 0.277 156 S C -0.342 174.111 174.600 -0.246 0.000 1.234 156 S CA 0.130 58.315 58.200 -0.025 0.000 1.028 156 S CB 1.004 64.255 63.200 0.085 0.000 0.988 156 S HN 1.119 nan 8.310 nan 0.000 0.522 157 Y N -0.531 119.401 120.300 -0.614 0.000 2.581 157 Y HA 0.818 5.368 4.550 -0.000 0.000 0.337 157 Y C -1.569 173.856 175.900 -0.792 0.000 1.108 157 Y CA -1.788 55.805 58.100 -0.846 0.000 1.033 157 Y CB 0.802 39.088 38.460 -0.290 0.000 1.318 157 Y HN 0.530 nan 8.280 nan 0.000 0.459 158 F N -0.217 119.890 119.950 0.262 0.000 2.654 158 F HA 0.777 5.304 4.527 -0.000 0.000 0.308 158 F C -3.108 172.660 175.800 -0.054 0.000 1.108 158 F CA -2.798 55.206 58.000 0.007 0.000 0.957 158 F CB 1.563 40.429 39.000 -0.223 0.000 1.309 158 F HN 0.288 nan 8.300 nan 0.000 0.446 159 P HA 0.292 nan 4.420 nan 0.000 0.282 159 P C -1.672 175.330 177.300 -0.497 0.000 1.249 159 P CA -0.109 62.670 63.100 -0.536 0.000 0.806 159 P CB 1.290 32.661 31.700 -0.549 0.000 0.984 160 W N 1.377 122.544 121.300 -0.222 0.000 3.033 160 W HA 0.403 5.063 4.660 -0.000 0.000 0.336 160 W C 1.290 177.650 176.519 -0.264 0.000 1.173 160 W CA -0.525 56.705 57.345 -0.192 0.000 1.185 160 W CB 2.188 31.576 29.460 -0.120 0.000 1.425 160 W HN 0.267 nan 8.180 nan 0.000 0.536 161 K N 1.600 121.930 120.400 -0.116 0.000 2.262 161 K HA 0.459 4.779 4.320 -0.000 0.000 0.200 161 K C 0.281 176.578 176.600 -0.505 0.000 1.049 161 K CA 0.690 56.674 56.287 -0.505 0.000 0.979 161 K CB 0.458 32.161 32.500 -1.328 0.000 0.773 161 K HN 0.353 nan 8.250 nan 0.000 0.474 162 A N 0.152 122.796 122.820 -0.293 0.000 2.581 162 A HA 0.509 4.829 4.320 -0.000 0.000 0.294 162 A C -0.972 176.449 177.584 -0.272 0.000 1.035 162 A CA -0.556 51.340 52.037 -0.236 0.000 0.684 162 A CB 1.558 20.375 19.000 -0.305 0.000 1.282 162 A HN -0.064 nan 8.150 nan 0.000 0.417 163 T N -1.030 113.313 114.554 -0.352 0.000 2.717 163 T HA 0.791 5.141 4.350 -0.000 0.000 0.315 163 T C -1.501 172.964 174.700 -0.391 0.000 1.746 163 T CA 0.605 62.342 62.100 -0.604 0.000 1.001 163 T CB 0.986 68.989 68.868 -1.443 0.000 1.673 163 T HN 2.582 nan 8.240 nan 0.000 0.498 164 A N 1.578 124.179 122.820 -0.365 0.000 2.556 164 A HA 0.964 5.284 4.320 -0.000 0.000 0.294 164 A C -1.083 176.385 177.584 -0.192 0.000 1.091 164 A CA -0.757 51.152 52.037 -0.213 0.000 0.704 164 A CB 1.122 20.041 19.000 -0.136 0.000 1.300 164 A HN 1.287 nan 8.150 nan 0.000 0.406 165 I N -2.097 118.397 120.570 -0.126 0.000 3.174 165 I HA 0.946 5.116 4.170 -0.000 0.000 0.313 165 I C 0.400 176.470 176.117 -0.077 0.000 1.155 165 I CA -0.463 60.786 61.300 -0.085 0.000 0.977 165 I CB 1.903 39.873 38.000 -0.050 0.000 1.248 165 I HN 2.008 nan 8.210 nan 0.000 0.453 166 G N 1.855 110.623 108.800 -0.055 0.000 2.627 166 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.214 166 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.214 166 G C 0.094 174.966 174.900 -0.047 0.000 1.331 166 G CA 0.124 45.188 45.100 -0.060 0.000 0.891 166 G HN 1.055 nan 8.290 nan 0.000 0.539 167 K N -0.244 120.128 120.400 -0.047 0.000 2.125 167 K HA -0.220 4.100 4.320 -0.000 0.000 0.232 167 K C 2.141 178.720 176.600 -0.035 0.000 0.868 167 K CA 2.346 58.611 56.287 -0.037 0.000 1.003 167 K CB -0.866 31.610 32.500 -0.040 0.000 0.615 167 K HN 1.219 nan 8.250 nan 0.000 0.685 168 G N 0.097 108.874 108.800 -0.039 0.000 3.471 168 G HA2 0.059 4.019 3.960 -0.000 0.000 0.254 168 G HA3 0.059 4.019 3.960 -0.000 0.000 0.254 168 G C 0.930 175.808 174.900 -0.038 0.000 1.199 168 G CA 0.424 45.502 45.100 -0.037 0.000 1.683 168 G HN 0.432 nan 8.290 nan 0.000 0.625 169 S N -0.439 115.235 115.700 -0.043 0.000 2.355 169 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 169 S C 2.314 176.884 174.600 -0.050 0.000 1.031 169 S CA 1.296 59.462 58.200 -0.057 0.000 0.993 169 S CB -0.428 62.733 63.200 -0.065 0.000 0.859 169 S HN 0.150 nan 8.310 nan 0.000 0.453 170 V N 3.187 123.081 119.914 -0.035 0.000 2.282 170 V HA -0.175 3.945 4.120 -0.000 0.000 0.249 170 V C 3.194 179.280 176.094 -0.013 0.000 1.057 170 V CA 1.813 64.098 62.300 -0.024 0.000 1.032 170 V CB -1.873 29.941 31.823 -0.015 0.000 0.645 170 V HN 0.682 nan 8.190 nan 0.000 0.447 171 A N 0.321 123.133 122.820 -0.013 0.000 1.858 171 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 171 A C 2.456 180.060 177.584 0.032 0.000 1.190 171 A CA 2.427 54.461 52.037 -0.004 0.000 0.617 171 A CB -1.029 17.955 19.000 -0.027 0.000 0.827 171 A HN 0.625 nan 8.150 nan 0.000 0.443 172 A N -0.521 122.315 122.820 0.026 0.000 1.933 172 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 172 A C 2.120 179.734 177.584 0.050 0.000 1.175 172 A CA 1.745 53.826 52.037 0.073 0.000 0.628 172 A CB -0.433 18.582 19.000 0.026 0.000 0.814 172 A HN 0.506 nan 8.150 nan 0.000 0.444 173 K N -0.793 119.595 120.400 -0.020 0.000 2.103 173 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 173 K C 2.062 178.658 176.600 -0.007 0.000 1.048 173 K CA 1.802 58.050 56.287 -0.065 0.000 0.930 173 K CB -0.438 31.999 32.500 -0.104 0.000 0.716 173 K HN 0.525 nan 8.250 nan 0.000 0.444 174 T N 1.071 115.647 114.554 0.037 0.000 2.777 174 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 174 T C 1.432 176.216 174.700 0.139 0.000 1.040 174 T CA 0.901 63.042 62.100 0.069 0.000 1.141 174 T CB -0.297 68.608 68.868 0.062 0.000 0.868 174 T HN 0.149 nan 8.240 nan 0.000 0.444 175 F N 1.677 121.616 119.950 -0.018 0.000 2.293 175 F HA 0.121 4.648 4.527 -0.000 0.000 0.300 175 F C 1.717 177.526 175.800 0.014 0.000 1.086 175 F CA 0.441 58.436 58.000 -0.008 0.000 1.375 175 F CB -0.607 38.379 39.000 -0.024 0.000 1.045 175 F HN 0.089 nan 8.300 nan 0.000 0.516 176 L N -0.390 120.775 121.223 -0.097 0.000 2.095 176 L HA -0.117 4.223 4.340 -0.000 0.000 0.204 176 L C 2.267 179.113 176.870 -0.041 0.000 1.080 176 L CA 1.107 55.848 54.840 -0.165 0.000 0.759 176 L CB -0.695 41.298 42.059 -0.109 0.000 0.914 176 L HN 0.039 nan 8.230 nan 0.000 0.439 177 E N 0.423 120.626 120.200 0.005 0.000 2.160 177 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 177 E C 2.032 178.677 176.600 0.075 0.000 0.991 177 E CA 1.090 57.525 56.400 0.058 0.000 0.810 177 E CB -0.007 29.724 29.700 0.051 0.000 0.742 177 E HN 0.439 nan 8.360 nan 0.000 0.466 178 K N 0.101 120.524 120.400 0.038 0.000 2.167 178 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 178 K C 1.902 178.499 176.600 -0.004 0.000 1.052 178 K CA 0.578 56.891 56.287 0.042 0.000 0.956 178 K CB 0.264 32.823 32.500 0.099 0.000 0.735 178 K HN -0.034 nan 8.250 nan 0.000 0.451 179 R N -0.862 119.576 120.500 -0.103 0.000 2.290 179 R HA 0.045 4.385 4.340 -0.000 0.000 0.197 179 R C 0.268 176.551 176.300 -0.029 0.000 0.913 179 R CA 0.011 56.035 56.100 -0.125 0.000 1.040 179 R CB -0.183 29.909 30.300 -0.348 0.000 0.992 179 R HN 0.132 nan 8.270 nan 0.000 0.500 180 W N 3.533 124.762 121.300 -0.118 0.000 2.316 180 W HA 0.179 4.839 4.660 -0.000 0.000 0.321 180 W C -0.146 176.349 176.519 -0.040 0.000 1.203 180 W CA -0.001 57.300 57.345 -0.073 0.000 1.214 180 W CB 0.678 30.105 29.460 -0.055 0.000 1.169 180 W HN 0.130 nan 8.180 nan 0.000 0.561 181 N N 1.441 119.506 118.700 -1.059 0.000 2.708 181 N HA 0.194 4.934 4.740 -0.000 0.000 0.257 181 N C -0.805 173.744 175.510 -1.602 0.000 1.373 181 N CA -0.748 51.742 53.050 -0.932 0.000 0.843 181 N CB 1.196 39.419 38.487 -0.440 0.000 1.503 181 N HN 0.317 nan 8.380 nan 0.000 0.504 182 D N -1.090 118.740 120.400 -0.949 0.000 2.400 182 D HA 0.041 4.681 4.640 -0.000 0.000 0.243 182 D C -0.299 175.797 176.300 -0.341 0.000 1.184 182 D CA 0.258 53.899 54.000 -0.598 0.000 0.853 182 D CB -0.202 40.514 40.800 -0.140 0.000 0.944 182 D HN 0.756 nan 8.370 nan 0.000 0.501 183 E N -0.365 119.599 120.200 -0.393 0.000 2.759 183 E HA 0.186 4.536 4.350 -0.000 0.000 0.220 183 E C 0.066 176.532 176.600 -0.223 0.000 0.974 183 E CA -0.373 55.889 56.400 -0.229 0.000 1.148 183 E CB 0.860 30.456 29.700 -0.174 0.000 1.059 183 E HN 0.257 nan 8.360 nan 0.000 0.493 184 L N 2.158 123.196 121.223 -0.309 0.000 2.453 184 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 184 L C 0.867 177.652 176.870 -0.141 0.000 1.182 184 L CA 0.370 55.074 54.840 -0.227 0.000 0.858 184 L CB 0.345 42.243 42.059 -0.269 0.000 1.120 184 L HN 0.127 nan 8.230 nan 0.000 0.474 185 E N 1.899 122.033 120.200 -0.109 0.000 2.312 185 E HA 0.039 4.389 4.350 -0.000 0.000 0.259 185 E C 0.573 177.120 176.600 -0.089 0.000 1.122 185 E CA -0.580 55.766 56.400 -0.090 0.000 0.922 185 E CB 1.511 31.165 29.700 -0.076 0.000 1.109 185 E HN 0.466 nan 8.360 nan 0.000 0.442 186 L N 2.605 123.768 121.223 -0.101 0.000 2.012 186 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 186 L C 1.934 178.766 176.870 -0.063 0.000 1.073 186 L CA 1.886 56.664 54.840 -0.104 0.000 0.748 186 L CB -0.463 41.516 42.059 -0.134 0.000 0.891 186 L HN 0.531 nan 8.230 nan 0.000 0.431 187 E N 0.026 120.193 120.200 -0.056 0.000 2.160 187 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 187 E C 1.854 178.447 176.600 -0.012 0.000 0.991 187 E CA 1.330 57.708 56.400 -0.036 0.000 0.810 187 E CB -0.310 29.362 29.700 -0.048 0.000 0.742 187 E HN 0.613 nan 8.360 nan 0.000 0.466 188 D N 0.404 120.787 120.400 -0.028 0.000 2.078 188 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 188 D C 1.880 178.202 176.300 0.037 0.000 0.990 188 D CA 1.683 55.679 54.000 -0.007 0.000 0.827 188 D CB -0.509 40.259 40.800 -0.054 0.000 0.975 188 D HN 0.171 nan 8.370 nan 0.000 0.451 189 A N 0.853 123.677 122.820 0.006 0.000 1.908 189 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 189 A C 2.414 180.021 177.584 0.038 0.000 1.181 189 A CA 1.175 53.229 52.037 0.028 0.000 0.627 189 A CB -0.879 18.136 19.000 0.025 0.000 0.818 189 A HN 0.236 nan 8.150 nan 0.000 0.445 190 I N -1.550 119.039 120.570 0.032 0.000 2.163 190 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 190 I C 2.528 178.697 176.117 0.087 0.000 1.085 190 I CA 1.950 63.273 61.300 0.038 0.000 1.347 190 I CB -0.563 37.450 38.000 0.020 0.000 1.044 190 I HN 0.524 nan 8.210 nan 0.000 0.408 191 H N 1.388 120.460 119.070 0.004 0.000 2.256 191 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 191 H C 2.182 177.538 175.328 0.047 0.000 1.071 191 H CA 2.036 58.100 56.048 0.026 0.000 1.280 191 H CB -0.264 29.505 29.762 0.012 0.000 1.370 191 H HN 0.161 nan 8.280 nan 0.000 0.490 192 I N 0.294 120.899 120.570 0.058 0.000 2.185 192 I HA -0.363 3.807 4.170 -0.000 0.000 0.246 192 I C 2.706 178.813 176.117 -0.016 0.000 1.088 192 I CA 1.172 62.450 61.300 -0.037 0.000 1.347 192 I CB -0.598 37.370 38.000 -0.053 0.000 1.041 192 I HN 0.442 nan 8.210 nan 0.000 0.415 193 A N 1.154 123.985 122.820 0.017 0.000 1.851 193 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 193 A C 2.296 179.930 177.584 0.083 0.000 1.195 193 A CA 1.591 53.651 52.037 0.038 0.000 0.622 193 A CB -0.976 18.042 19.000 0.030 0.000 0.831 193 A HN 0.398 nan 8.150 nan 0.000 0.444 194 L N -0.632 120.639 121.223 0.080 0.000 2.079 194 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 194 L C 2.602 179.598 176.870 0.210 0.000 1.081 194 L CA 1.048 55.993 54.840 0.176 0.000 0.752 194 L CB -0.623 41.502 42.059 0.111 0.000 0.896 194 L HN 0.402 nan 8.230 nan 0.000 0.433 195 L N -0.933 120.334 121.223 0.073 0.000 1.988 195 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 195 L C 2.628 179.622 176.870 0.207 0.000 1.071 195 L CA 1.610 56.512 54.840 0.102 0.000 0.744 195 L CB -1.069 41.097 42.059 0.180 0.000 0.893 195 L HN 0.201 nan 8.230 nan 0.000 0.433 196 T N 0.449 115.214 114.554 0.351 0.000 2.778 196 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 196 T C 1.805 176.592 174.700 0.145 0.000 1.050 196 T CA 1.324 63.651 62.100 0.377 0.000 1.137 196 T CB -0.228 68.768 68.868 0.214 0.000 0.860 196 T HN 0.059 nan 8.240 nan 0.000 0.468 197 L N 1.047 122.346 121.223 0.126 0.000 2.068 197 L HA 0.162 4.502 4.340 -0.000 0.000 0.204 197 L C 2.411 179.235 176.870 -0.077 0.000 1.076 197 L CA 1.648 56.563 54.840 0.126 0.000 0.753 197 L CB -0.560 41.690 42.059 0.319 0.000 0.910 197 L HN 0.076 nan 8.230 nan 0.000 0.439 198 K N -0.579 119.585 120.400 -0.394 0.000 2.089 198 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 198 K C 1.834 178.134 176.600 -0.501 0.000 1.048 198 K CA 1.777 57.471 56.287 -0.989 0.000 0.926 198 K CB 0.008 32.000 32.500 -0.847 0.000 0.714 198 K HN 0.286 nan 8.250 nan 0.000 0.448 199 E N 0.832 120.850 120.200 -0.303 0.000 2.085 199 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 199 E C 1.065 177.564 176.600 -0.168 0.000 0.994 199 E CA 0.779 57.040 56.400 -0.230 0.000 0.801 199 E CB -0.368 29.206 29.700 -0.211 0.000 0.743 199 E HN 0.228 nan 8.360 nan 0.000 0.453 203 E N 2.682 122.863 120.200 -0.031 0.000 2.004 203 E HA 0.155 4.505 4.350 -0.000 0.000 0.192 203 E C 1.686 178.277 176.600 -0.016 0.000 0.987 203 E CA 1.651 58.032 56.400 -0.030 0.000 0.822 203 E CB -0.139 29.550 29.700 -0.018 0.000 0.779 203 E HN 0.839 nan 8.360 nan 0.000 0.458 204 G N 0.667 109.473 108.800 0.010 0.000 3.224 204 G HA2 0.011 3.971 3.960 -0.000 0.000 0.161 204 G HA3 0.011 3.971 3.960 -0.000 0.000 0.161 204 G C -0.079 174.855 174.900 0.056 0.000 1.872 204 G CA -0.423 44.691 45.100 0.023 0.000 1.012 204 G HN 0.015 nan 8.290 nan 0.000 0.504 205 E N -0.130 120.109 120.200 0.066 0.000 2.413 205 E HA 0.191 4.541 4.350 -0.000 0.000 0.263 205 E C -1.483 175.228 176.600 0.184 0.000 1.015 205 E CA 0.108 56.565 56.400 0.095 0.000 0.916 205 E CB 1.277 31.010 29.700 0.055 0.000 0.947 205 E HN 0.164 nan 8.360 nan 0.000 0.440 206 F N 4.304 124.246 119.950 -0.012 0.000 2.771 206 F HA 0.217 4.744 4.527 -0.000 0.000 0.365 206 F C -0.807 174.988 175.800 -0.009 0.000 1.169 206 F CA -0.601 57.391 58.000 -0.014 0.000 1.093 206 F CB 0.324 39.313 39.000 -0.018 0.000 1.363 206 F HN 0.458 nan 8.300 nan 0.000 0.496 207 N N 0.967 119.523 118.700 -0.241 0.000 3.243 207 N HA 0.415 5.155 4.740 -0.000 0.000 0.280 207 N C 0.611 175.976 175.510 -0.242 0.000 1.545 207 N CA -0.563 52.354 53.050 -0.221 0.000 0.854 207 N CB 0.430 38.871 38.487 -0.077 0.000 1.612 207 N HN 0.216 nan 8.380 nan 0.000 0.577 208 G N -1.520 107.183 108.800 -0.160 0.000 2.586 208 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 208 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 208 G C -0.181 174.666 174.900 -0.089 0.000 1.128 208 G CA 0.602 45.626 45.100 -0.127 0.000 0.774 208 G HN 0.660 nan 8.290 nan 0.000 0.543 209 D N 1.132 121.488 120.400 -0.074 0.000 2.491 209 D HA 0.135 4.775 4.640 -0.000 0.000 0.228 209 D C 0.733 177.010 176.300 -0.038 0.000 1.183 209 D CA -0.494 53.481 54.000 -0.042 0.000 0.827 209 D CB 0.668 41.453 40.800 -0.025 0.000 0.989 209 D HN 0.008 nan 8.370 nan 0.000 0.494 210 I N 1.730 122.225 120.570 -0.125 0.000 2.933 210 I HA -0.310 3.860 4.170 -0.000 0.000 0.225 210 I C 0.773 176.838 176.117 -0.087 0.000 0.925 210 I CA 1.289 62.504 61.300 -0.141 0.000 2.504 210 I CB -0.297 37.520 38.000 -0.306 0.000 0.768 210 I HN 0.251 nan 8.210 nan 0.000 0.370 211 E N 5.925 126.093 120.200 -0.053 0.000 2.244 211 E HA 0.685 5.035 4.350 -0.000 0.000 0.260 211 E C -1.482 175.105 176.600 -0.021 0.000 0.884 211 E CA -0.670 55.716 56.400 -0.023 0.000 0.777 211 E CB 1.616 31.323 29.700 0.011 0.000 1.197 211 E HN 0.527 nan 8.360 nan 0.000 0.416 212 L N 3.465 124.669 121.223 -0.032 0.000 2.455 212 L HA 0.922 5.262 4.340 -0.000 0.000 0.264 212 L C -1.737 175.092 176.870 -0.069 0.000 0.968 212 L CA -0.417 54.399 54.840 -0.040 0.000 0.827 212 L CB 1.782 43.812 42.059 -0.049 0.000 1.317 212 L HN 0.683 nan 8.230 nan 0.000 0.407 213 A N 4.578 127.338 122.820 -0.100 0.000 2.485 213 A HA 0.905 5.225 4.320 -0.000 0.000 0.292 213 A C -1.073 176.363 177.584 -0.248 0.000 1.147 213 A CA -0.648 51.242 52.037 -0.244 0.000 0.750 213 A CB 1.730 20.502 19.000 -0.380 0.000 1.331 213 A HN 0.850 nan 8.150 nan 0.000 0.419 214 I N -2.468 117.887 120.570 -0.359 0.000 3.145 214 I HA 0.728 4.898 4.170 -0.000 0.000 0.313 214 I C -1.466 174.512 176.117 -0.232 0.000 1.122 214 I CA -1.084 60.080 61.300 -0.227 0.000 0.987 214 I CB 2.150 40.054 38.000 -0.161 0.000 1.236 214 I HN 0.308 nan 8.210 nan 0.000 0.453 215 I N 2.556 123.088 120.570 -0.062 0.000 2.623 215 I HA 0.473 4.643 4.170 -0.000 0.000 0.275 215 I C 0.351 176.543 176.117 0.125 0.000 1.108 215 I CA 0.007 61.369 61.300 0.104 0.000 1.120 215 I CB 0.181 38.341 38.000 0.267 0.000 1.249 215 I HN 1.015 nan 8.210 nan 0.000 0.500 216 G N 4.840 113.688 108.800 0.080 0.000 3.306 216 G HA2 0.282 4.242 3.960 -0.000 0.000 0.202 216 G HA3 0.282 4.242 3.960 -0.000 0.000 0.202 216 G C -0.327 174.655 174.900 0.137 0.000 1.673 216 G CA -0.066 45.069 45.100 0.058 0.000 0.776 216 G HN 0.336 nan 8.290 nan 0.000 0.740 217 D N 0.791 121.223 120.400 0.052 0.000 2.313 217 D HA 0.474 5.114 4.640 -0.000 0.000 0.247 217 D C 0.967 177.275 176.300 0.014 0.000 1.094 217 D CA 1.112 55.129 54.000 0.028 0.000 0.925 217 D CB 0.924 41.733 40.800 0.015 0.000 1.188 217 D HN 0.814 nan 8.370 nan 0.000 0.430 218 G N 1.662 110.489 108.800 0.045 0.000 2.955 218 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.604 218 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.604 218 G C -2.579 172.349 174.900 0.048 0.000 1.572 218 G CA -0.945 44.182 45.100 0.045 0.000 1.016 218 G HN 0.426 nan 8.290 nan 0.000 0.569 219 P HA 0.281 nan 4.420 nan 0.000 0.279 219 P C 0.460 177.810 177.300 0.084 0.000 1.239 219 P CA -0.365 62.774 63.100 0.065 0.000 0.789 219 P CB 1.208 32.953 31.700 0.074 0.000 0.933 220 R N 1.302 121.862 120.500 0.100 0.000 2.246 220 R HA 0.136 4.476 4.340 -0.000 0.000 0.199 220 R C 0.826 177.213 176.300 0.145 0.000 0.984 220 R CA 0.125 56.285 56.100 0.100 0.000 1.015 220 R CB -0.152 30.199 30.300 0.085 0.000 0.930 220 R HN 0.457 nan 8.270 nan 0.000 0.475 221 F N 1.868 121.837 119.950 0.030 0.000 2.456 221 F HA 0.222 4.749 4.527 -0.000 0.000 0.358 221 F C 0.048 175.861 175.800 0.022 0.000 1.095 221 F CA -0.063 57.957 58.000 0.032 0.000 1.216 221 F CB 0.538 39.547 39.000 0.016 0.000 1.125 221 F HN -0.259 nan 8.300 nan 0.000 0.549 222 R N 6.174 126.320 120.500 -0.590 0.000 2.523 222 R HA 0.200 4.540 4.340 -0.000 0.000 0.278 222 R C -1.577 174.425 176.300 -0.496 0.000 1.150 222 R CA -0.880 55.018 56.100 -0.337 0.000 0.987 222 R CB 1.328 31.556 30.300 -0.120 0.000 1.232 222 R HN 0.775 nan 8.270 nan 0.000 0.424 223 K N 5.047 125.278 120.400 -0.282 0.000 2.249 223 K HA 0.301 4.621 4.320 -0.000 0.000 0.280 223 K C -0.279 176.267 176.600 -0.089 0.000 1.033 223 K CA -0.415 55.773 56.287 -0.165 0.000 0.946 223 K CB 0.733 33.258 32.500 0.042 0.000 1.005 223 K HN 0.487 nan 8.250 nan 0.000 0.469 224 L N 3.133 124.304 121.223 -0.087 0.000 2.418 224 L HA 0.173 4.513 4.340 -0.000 0.000 0.265 224 L C 0.974 177.823 176.870 -0.036 0.000 1.143 224 L CA -0.491 54.313 54.840 -0.060 0.000 0.809 224 L CB 1.097 43.118 42.059 -0.065 0.000 1.124 224 L HN 0.828 nan 8.230 nan 0.000 0.456 225 T N -2.062 112.475 114.554 -0.028 0.000 2.874 225 T HA 0.079 4.429 4.350 -0.000 0.000 0.281 225 T C 1.145 175.827 174.700 -0.029 0.000 0.994 225 T CA -0.246 61.843 62.100 -0.019 0.000 1.015 225 T CB 1.675 70.535 68.868 -0.012 0.000 1.028 225 T HN 0.606 nan 8.240 nan 0.000 0.523 226 S N 0.254 115.939 115.700 -0.026 0.000 2.359 226 S HA -0.234 4.236 4.470 -0.000 0.000 0.223 226 S C 2.071 176.648 174.600 -0.038 0.000 1.039 226 S CA 1.984 60.162 58.200 -0.037 0.000 1.042 226 S CB -0.810 62.373 63.200 -0.028 0.000 0.915 226 S HN 0.851 nan 8.310 nan 0.000 0.439 227 Q N 1.083 120.867 119.800 -0.026 0.000 2.135 227 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 227 Q C 1.873 177.859 176.000 -0.025 0.000 0.981 227 Q CA 2.142 57.932 55.803 -0.022 0.000 0.856 227 Q CB -0.504 28.226 28.738 -0.014 0.000 0.902 227 Q HN 0.719 nan 8.270 nan 0.000 0.425 228 E N -0.475 119.709 120.200 -0.027 0.000 2.106 228 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 228 E C 1.986 178.566 176.600 -0.034 0.000 0.984 228 E CA 1.158 57.541 56.400 -0.028 0.000 0.806 228 E CB -0.120 29.562 29.700 -0.030 0.000 0.750 228 E HN 0.460 nan 8.360 nan 0.000 0.458 229 I N 1.614 122.155 120.570 -0.049 0.000 2.163 229 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 229 I C 2.007 178.085 176.117 -0.064 0.000 1.081 229 I CA 0.745 62.003 61.300 -0.069 0.000 1.353 229 I CB -0.346 37.590 38.000 -0.107 0.000 1.054 229 I HN 0.093 nan 8.210 nan 0.000 0.407 230 N N 1.081 119.746 118.700 -0.058 0.000 2.104 230 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 230 N C 1.381 176.882 175.510 -0.015 0.000 1.024 230 N CA 1.518 54.544 53.050 -0.041 0.000 0.853 230 N CB -0.571 37.897 38.487 -0.033 0.000 1.008 230 N HN 0.356 nan 8.380 nan 0.000 0.424 231 D N 1.060 121.453 120.400 -0.012 0.000 2.106 231 D HA -0.142 4.498 4.640 -0.000 0.000 0.191 231 D C 2.021 178.328 176.300 0.012 0.000 0.997 231 D CA 0.998 54.997 54.000 -0.002 0.000 0.834 231 D CB -0.270 40.527 40.800 -0.006 0.000 0.956 231 D HN 0.310 nan 8.370 nan 0.000 0.448 232 R N 0.138 120.645 120.500 0.013 0.000 2.120 232 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 232 R C 2.543 178.888 176.300 0.075 0.000 1.123 232 R CA 0.359 56.486 56.100 0.044 0.000 0.975 232 R CB -0.345 29.981 30.300 0.044 0.000 0.866 232 R HN 0.258 nan 8.270 nan 0.000 0.446 233 L N 0.680 121.929 121.223 0.044 0.000 2.265 233 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 233 L C 1.815 178.733 176.870 0.081 0.000 1.117 233 L CA 1.264 56.144 54.840 0.067 0.000 0.782 233 L CB -0.257 41.816 42.059 0.025 0.000 0.914 233 L HN 0.252 nan 8.230 nan 0.000 0.441 234 E N 0.021 120.257 120.200 0.059 0.000 2.216 234 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 234 E C 1.849 178.489 176.600 0.067 0.000 0.988 234 E CA 0.829 57.261 56.400 0.053 0.000 0.834 234 E CB -0.004 29.715 29.700 0.032 0.000 0.772 234 E HN 0.435 nan 8.360 nan 0.000 0.479 235 A N 1.232 124.103 122.820 0.084 0.000 2.337 235 A HA 0.081 4.401 4.320 -0.000 0.000 0.227 235 A C 0.811 178.528 177.584 0.222 0.000 1.259 235 A CA -0.213 51.880 52.037 0.094 0.000 0.870 235 A CB -0.049 18.977 19.000 0.042 0.000 0.927 235 A HN 0.101 nan 8.150 nan 0.000 0.497 236 L N 0.000 121.350 121.223 0.211 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.970 54.840 0.217 0.000 0.813 236 L CB 0.000 42.132 42.059 0.121 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502