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 3hqi_1_A DATA FIRST_RESID 26 DATA SEQUENCE GSKVVKFSYM WTINNFSFCR EEMGEVIKSS TFSSXXNDKL KWCLRVNPKG DATA SEQUENCE LDXXSKDYLS LYLLLVSCPK XEVRAKFKFS ILNAKGEETK AMESQRAYRF DATA SEQUENCE VQGKDWGFKK FIRRGFLLDE ANGLLPDDKL TLFCEVSVVQ DSVNISGQNT DATA SEQUENCE MNMVKVPECR LADELGGLWE NSRFTDCCLC VAGQEFQAHK AILAARSPVF DATA SEQUENCE SAMFEHXXXX XKKNRVEIND VEPEVFKEMM CFIYTGKAPN LDKMADDLLA DATA SEQUENCE AADKYALERL KVMCEDALCS NLSVENAAEI LILADLHSAD QLKTQAVDFI DATA SEQUENCE NYHA 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 26 G C 0.000 174.906 174.900 0.009 0.000 0.946 26 G CA 0.000 45.105 45.100 0.008 0.000 0.502 27 S N -1.120 114.587 115.700 0.012 0.000 2.558 27 S HA 0.656 5.126 4.470 0.000 0.000 0.277 27 S C -1.713 172.899 174.600 0.019 0.000 1.143 27 S CA -0.622 57.587 58.200 0.015 0.000 0.865 27 S CB 1.797 65.004 63.200 0.012 0.000 1.102 27 S HN 0.894 nan 8.310 nan 0.000 0.454 28 K N 3.537 123.951 120.400 0.024 0.000 2.545 28 K HA 0.680 5.000 4.320 0.000 0.000 0.252 28 K C -1.761 174.862 176.600 0.039 0.000 0.948 28 K CA -0.589 55.716 56.287 0.029 0.000 0.827 28 K CB 1.507 34.023 32.500 0.028 0.000 1.128 28 K HN 0.461 nan 8.250 nan 0.000 0.429 29 V N 4.304 124.242 119.914 0.040 0.000 2.459 29 V HA 0.393 4.513 4.120 0.000 0.000 0.295 29 V C -0.526 175.609 176.094 0.068 0.000 1.029 29 V CA -0.893 61.438 62.300 0.051 0.000 0.874 29 V CB 1.751 33.596 31.823 0.037 0.000 0.985 29 V HN 0.501 nan 8.190 nan 0.000 0.438 30 V N 5.612 125.588 119.914 0.103 0.000 2.357 30 V HA 0.446 4.566 4.120 0.000 0.000 0.284 30 V C -0.044 176.193 176.094 0.239 0.000 1.018 30 V CA -0.834 61.552 62.300 0.143 0.000 0.841 30 V CB 1.499 33.396 31.823 0.123 0.000 0.991 30 V HN 0.826 nan 8.190 nan 0.000 0.437 31 K N 5.806 126.332 120.400 0.208 0.000 2.182 31 K HA 0.818 5.138 4.320 0.000 0.000 0.262 31 K C -1.100 175.687 176.600 0.312 0.000 0.957 31 K CA -0.412 55.975 56.287 0.166 0.000 0.842 31 K CB 1.972 34.503 32.500 0.051 0.000 1.099 31 K HN 0.593 nan 8.250 nan 0.000 0.438 32 F N -1.581 118.342 119.950 -0.044 0.000 2.678 32 F HA 0.579 5.106 4.527 0.000 0.000 0.308 32 F C -0.805 174.956 175.800 -0.064 0.000 1.118 32 F CA -1.122 56.871 58.000 -0.011 0.000 0.959 32 F CB 1.088 40.105 39.000 0.029 0.000 1.305 32 F HN 0.480 nan 8.300 nan 0.000 0.443 33 S N 0.774 116.453 115.700 -0.036 0.000 2.661 33 S HA 0.839 5.309 4.470 0.000 0.000 0.285 33 S C -2.122 172.409 174.600 -0.115 0.000 1.138 33 S CA -0.781 57.264 58.200 -0.258 0.000 0.855 33 S CB 2.457 65.473 63.200 -0.307 0.000 1.136 33 S HN 1.233 nan 8.310 nan 0.000 0.484 34 Y N 0.354 120.372 120.300 -0.470 0.000 2.470 34 Y HA 0.650 5.200 4.550 0.000 0.000 0.341 34 Y C -1.321 174.527 175.900 -0.087 0.000 1.021 34 Y CA -0.884 56.945 58.100 -0.451 0.000 1.025 34 Y CB 1.973 39.643 38.460 -1.316 0.000 1.266 34 Y HN 0.843 nan 8.280 nan 0.000 0.448 35 M N 5.275 124.566 119.600 -0.515 0.000 2.205 35 M HA 0.238 4.718 4.480 0.000 0.000 0.344 35 M C -1.753 174.293 176.300 -0.423 0.000 1.085 35 M CA -0.464 54.718 55.300 -0.197 0.000 1.001 35 M CB 1.396 33.938 32.600 -0.096 0.000 1.626 35 M HN 0.735 nan 8.290 nan 0.000 0.442 36 W N 3.821 125.006 121.300 -0.192 0.000 2.587 36 W HA 0.470 5.131 4.660 0.000 0.000 0.324 36 W C -1.352 175.175 176.519 0.015 0.000 1.008 36 W CA -0.680 56.646 57.345 -0.032 0.000 1.265 36 W CB 1.471 31.069 29.460 0.229 0.000 1.328 36 W HN 0.424 nan 8.180 nan 0.000 0.432 37 T N 7.405 122.025 114.554 0.112 0.000 2.767 37 T HA 0.507 4.857 4.350 0.000 0.000 0.284 37 T C -0.076 174.511 174.700 -0.188 0.000 0.973 37 T CA -0.277 61.786 62.100 -0.063 0.000 0.996 37 T CB 0.690 69.558 68.868 -0.001 0.000 0.927 37 T HN 0.215 nan 8.240 nan 0.000 0.456 38 I N 4.529 124.922 120.570 -0.295 0.000 2.337 38 I HA 0.227 4.397 4.170 0.000 0.000 0.285 38 I C 0.280 176.381 176.117 -0.027 0.000 1.041 38 I CA -0.904 60.252 61.300 -0.239 0.000 1.199 38 I CB 0.647 38.432 38.000 -0.358 0.000 1.370 38 I HN 0.519 nan 8.210 nan 0.000 0.470 39 N N 6.484 125.197 118.700 0.022 0.000 2.416 39 N HA 0.003 4.743 4.740 0.000 0.000 0.246 39 N C 0.222 175.793 175.510 0.102 0.000 1.260 39 N CA 0.257 53.339 53.050 0.054 0.000 0.897 39 N CB 0.267 38.785 38.487 0.053 0.000 1.110 39 N HN 0.514 nan 8.380 nan 0.000 0.439 40 N N 0.753 119.508 118.700 0.090 0.000 2.686 40 N HA -0.247 4.493 4.740 0.000 0.000 0.261 40 N C 0.577 176.203 175.510 0.193 0.000 1.001 40 N CA 0.267 53.385 53.050 0.114 0.000 0.764 40 N CB -1.065 37.484 38.487 0.104 0.000 0.898 40 N HN 0.509 nan 8.380 nan 0.000 0.544 41 F N 2.370 122.339 119.950 0.033 0.000 2.025 41 F HA -0.251 4.276 4.527 0.000 0.000 0.297 41 F C 2.480 178.315 175.800 0.057 0.000 1.132 41 F CA 2.287 60.298 58.000 0.018 0.000 1.191 41 F CB -0.654 38.335 39.000 -0.019 0.000 0.963 41 F HN 0.337 nan 8.300 nan 0.000 0.481 42 S N -0.760 114.928 115.700 -0.021 0.000 2.584 42 S HA -0.210 4.260 4.470 0.000 0.000 0.240 42 S C 1.707 176.296 174.600 -0.018 0.000 0.975 42 S CA 0.843 58.977 58.200 -0.110 0.000 0.949 42 S CB -1.293 61.934 63.200 0.045 0.000 0.761 42 S HN 0.438 nan 8.310 nan 0.000 0.536 43 F N 2.773 122.636 119.950 -0.146 0.000 2.530 43 F HA 0.261 4.788 4.527 0.000 0.000 0.292 43 F C 1.272 177.001 175.800 -0.117 0.000 1.109 43 F CA -1.302 56.638 58.000 -0.099 0.000 1.450 43 F CB -0.277 38.693 39.000 -0.049 0.000 1.114 43 F HN 0.394 nan 8.300 nan 0.000 0.560 44 C N 1.911 121.127 119.300 -0.141 0.000 2.633 44 C HA 0.198 4.659 4.460 0.000 0.000 0.415 44 C C 1.726 176.567 174.990 -0.249 0.000 1.393 44 C CA -0.766 58.132 59.018 -0.201 0.000 1.700 44 C CB -0.333 27.320 27.740 -0.145 0.000 2.541 44 C HN 0.529 nan 8.230 nan 0.000 0.603 45 R N 0.480 120.837 120.500 -0.238 0.000 2.328 45 R HA -0.012 4.328 4.340 0.000 0.000 0.207 45 R C 0.427 176.651 176.300 -0.126 0.000 1.056 45 R CA 0.466 56.449 56.100 -0.195 0.000 1.016 45 R CB -0.225 29.963 30.300 -0.187 0.000 0.872 45 R HN 0.761 nan 8.270 nan 0.000 0.471 46 E N 1.768 121.906 120.200 -0.104 0.000 2.765 46 E HA -0.114 4.237 4.350 0.000 0.000 0.256 46 E C 0.023 176.590 176.600 -0.055 0.000 0.935 46 E CA 0.882 57.248 56.400 -0.057 0.000 0.954 46 E CB 0.236 29.918 29.700 -0.030 0.000 0.908 46 E HN 0.013 nan 8.360 nan 0.000 0.500 47 E N 1.535 121.717 120.200 -0.029 0.000 2.259 47 E HA 0.183 4.533 4.350 0.000 0.000 0.257 47 E C 0.148 176.751 176.600 0.006 0.000 0.998 47 E CA -0.973 55.416 56.400 -0.020 0.000 0.866 47 E CB 0.713 30.401 29.700 -0.020 0.000 1.220 47 E HN 0.453 nan 8.360 nan 0.000 0.415 48 M N 1.262 120.870 119.600 0.014 0.000 2.409 48 M HA -0.021 4.459 4.480 0.000 0.000 0.376 48 M C 0.657 176.977 176.300 0.034 0.000 1.631 48 M CA 1.605 56.925 55.300 0.034 0.000 0.987 48 M CB -1.194 31.427 32.600 0.035 0.000 2.090 48 M HN 0.767 nan 8.290 nan 0.000 0.474 49 G N 4.677 113.506 108.800 0.048 0.000 2.259 49 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 49 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 49 G C -0.074 174.850 174.900 0.040 0.000 1.001 49 G CA -0.076 45.049 45.100 0.041 0.000 0.627 49 G HN 0.672 nan 8.290 nan 0.000 0.501 50 E N 0.398 120.621 120.200 0.038 0.000 2.338 50 E HA 0.473 4.823 4.350 0.000 0.000 0.272 50 E C -0.566 176.074 176.600 0.067 0.000 1.029 50 E CA -0.039 56.384 56.400 0.039 0.000 0.872 50 E CB 2.652 32.365 29.700 0.023 0.000 1.015 50 E HN 0.351 nan 8.360 nan 0.000 0.417 51 V N 5.192 125.151 119.914 0.075 0.000 2.588 51 V HA 0.459 4.579 4.120 0.000 0.000 0.304 51 V C -0.754 175.423 176.094 0.138 0.000 1.042 51 V CA -0.668 61.700 62.300 0.114 0.000 0.877 51 V CB 1.268 33.151 31.823 0.100 0.000 0.996 51 V HN 0.529 nan 8.190 nan 0.000 0.425 52 I N 4.409 125.103 120.570 0.207 0.000 2.404 52 I HA 0.746 4.917 4.170 0.000 0.000 0.293 52 I C -0.574 175.785 176.117 0.404 0.000 0.992 52 I CA -0.872 60.594 61.300 0.276 0.000 1.149 52 I CB 1.696 39.871 38.000 0.291 0.000 1.315 52 I HN 0.633 nan 8.210 nan 0.000 0.446 53 K N 3.602 124.174 120.400 0.288 0.000 2.166 53 K HA 0.659 4.979 4.320 0.000 0.000 0.245 53 K C -0.139 176.423 176.600 -0.063 0.000 0.967 53 K CA -0.595 55.762 56.287 0.117 0.000 0.863 53 K CB 1.568 34.082 32.500 0.024 0.000 1.107 53 K HN 0.774 nan 8.250 nan 0.000 0.436 54 S N 0.396 115.692 115.700 -0.673 0.000 2.694 54 S HA 0.478 4.948 4.470 0.000 0.000 0.278 54 S C -0.121 174.250 174.600 -0.382 0.000 1.152 54 S CA -0.796 56.807 58.200 -0.994 0.000 1.010 54 S CB 0.508 62.564 63.200 -1.907 0.000 1.104 54 S HN 0.603 nan 8.310 nan 0.000 0.547 55 S N 1.201 116.750 115.700 -0.252 0.000 2.614 55 S HA 0.443 4.913 4.470 0.000 0.000 0.265 55 S C 0.490 175.011 174.600 -0.133 0.000 1.303 55 S CA -0.447 57.702 58.200 -0.085 0.000 1.000 55 S CB 0.362 63.593 63.200 0.051 0.000 0.935 55 S HN 0.979 nan 8.310 nan 0.000 0.551 56 T N 0.008 114.511 114.554 -0.085 0.000 2.904 56 T HA 0.647 4.997 4.350 0.000 0.000 0.290 56 T C -0.446 174.251 174.700 -0.005 0.000 1.018 56 T CA -0.663 61.363 62.100 -0.124 0.000 1.075 56 T CB -0.058 68.726 68.868 -0.139 0.000 0.986 56 T HN 0.529 nan 8.240 nan 0.000 0.523 57 F N -1.114 118.753 119.950 -0.139 0.000 2.643 57 F HA 0.868 5.395 4.527 0.000 0.000 0.314 57 F C -0.375 175.509 175.800 0.140 0.000 1.096 57 F CA -1.294 56.692 58.000 -0.022 0.000 0.953 57 F CB 1.468 40.415 39.000 -0.088 0.000 1.345 57 F HN 0.803 nan 8.300 nan 0.000 0.468 58 S N 0.101 115.986 115.700 0.309 0.000 2.811 58 S HA 0.800 5.270 4.470 0.000 0.000 0.311 58 S C -0.672 173.923 174.600 -0.009 0.000 1.152 58 S CA -0.009 58.276 58.200 0.142 0.000 0.864 58 S CB 1.209 64.516 63.200 0.178 0.000 1.226 58 S HN 1.320 nan 8.310 nan 0.000 0.541 63 D N -0.027 120.248 120.400 -0.209 0.000 2.389 63 D HA 0.406 5.047 4.640 0.000 0.000 0.247 63 D C 0.206 176.435 176.300 -0.117 0.000 1.128 63 D CA 0.411 54.316 54.000 -0.158 0.000 0.884 63 D CB 1.230 41.905 40.800 -0.209 0.000 1.194 63 D HN 0.569 nan 8.370 nan 0.000 0.441 64 K N 3.394 123.736 120.400 -0.096 0.000 2.387 64 K HA 0.221 4.541 4.320 0.000 0.000 0.198 64 K C 0.661 177.180 176.600 -0.134 0.000 1.022 64 K CA 0.107 56.339 56.287 -0.091 0.000 1.128 64 K CB -0.675 31.781 32.500 -0.074 0.000 0.853 64 K HN 0.534 nan 8.250 nan 0.000 0.523 65 L N 1.174 122.299 121.223 -0.164 0.000 2.325 65 L HA 0.477 4.817 4.340 0.000 0.000 0.279 65 L C -0.114 176.563 176.870 -0.322 0.000 1.054 65 L CA -1.226 53.431 54.840 -0.305 0.000 0.804 65 L CB 1.754 43.613 42.059 -0.333 0.000 1.200 65 L HN -0.026 nan 8.230 nan 0.000 0.436 66 K N 2.510 122.626 120.400 -0.474 0.000 2.376 66 K HA 0.447 4.768 4.320 0.000 0.000 0.257 66 K C -1.424 174.829 176.600 -0.578 0.000 0.939 66 K CA -0.381 55.681 56.287 -0.374 0.000 0.809 66 K CB 2.171 34.518 32.500 -0.254 0.000 1.121 66 K HN 0.382 nan 8.250 nan 0.000 0.425 67 W N 1.771 122.701 121.300 -0.617 0.000 2.850 67 W HA 0.603 5.264 4.660 0.000 0.000 0.349 67 W C 0.150 176.119 176.519 -0.917 0.000 1.133 67 W CA -0.519 56.364 57.345 -0.769 0.000 1.117 67 W CB 0.996 29.881 29.460 -0.959 0.000 1.442 67 W HN 0.643 nan 8.180 nan 0.000 0.575 68 C N -0.145 118.988 119.300 -0.278 0.000 3.311 68 C HA 0.833 5.294 4.460 0.000 0.000 0.325 68 C C -1.278 173.741 174.990 0.049 0.000 1.352 68 C CA -1.202 57.735 59.018 -0.135 0.000 1.308 68 C CB 0.323 27.963 27.740 -0.167 0.000 1.619 68 C HN 0.694 nan 8.230 nan 0.000 0.469 69 L N 1.732 122.938 121.223 -0.029 0.000 2.344 69 L HA 0.717 5.057 4.340 0.000 0.000 0.272 69 L C 0.326 177.202 176.870 0.010 0.000 1.035 69 L CA -0.559 54.312 54.840 0.051 0.000 0.807 69 L CB 1.243 43.365 42.059 0.105 0.000 1.237 69 L HN 0.736 nan 8.230 nan 0.000 0.442 70 R N 1.288 121.888 120.500 0.167 0.000 2.513 70 R HA 0.689 5.029 4.340 0.000 0.000 0.301 70 R C -1.611 174.866 176.300 0.295 0.000 0.968 70 R CA -0.578 55.664 56.100 0.238 0.000 0.872 70 R CB 2.678 33.110 30.300 0.220 0.000 1.177 70 R HN 0.358 nan 8.270 nan 0.000 0.444 71 V N 3.805 123.933 119.914 0.356 0.000 2.709 71 V HA 0.393 4.513 4.120 0.000 0.000 0.308 71 V C -1.209 175.030 176.094 0.241 0.000 1.062 71 V CA -0.752 61.706 62.300 0.263 0.000 0.901 71 V CB 2.247 34.210 31.823 0.234 0.000 1.003 71 V HN 0.756 nan 8.190 nan 0.000 0.425 72 N N 7.215 126.046 118.700 0.219 0.000 2.707 72 N HA 0.308 5.049 4.740 0.000 0.000 0.235 72 N C -2.189 173.435 175.510 0.190 0.000 1.028 72 N CA -1.157 52.008 53.050 0.192 0.000 0.906 72 N CB 2.099 40.706 38.487 0.199 0.000 1.131 72 N HN 0.457 nan 8.380 nan 0.000 0.509 73 P HA -0.167 nan 4.420 nan 0.000 0.218 73 P C 0.335 177.719 177.300 0.139 0.000 1.152 73 P CA 1.551 64.760 63.100 0.181 0.000 0.857 73 P CB 0.363 32.067 31.700 0.007 0.000 0.787 74 K N -0.831 119.630 120.400 0.102 0.000 2.861 74 K HA 0.380 4.700 4.320 0.000 0.000 0.210 74 K C 1.008 177.680 176.600 0.120 0.000 1.112 74 K CA 0.203 56.545 56.287 0.092 0.000 1.076 74 K CB 0.183 32.710 32.500 0.045 0.000 0.853 74 K HN 0.153 nan 8.250 nan 0.000 0.463 75 G N 1.008 109.905 108.800 0.162 0.000 2.598 75 G HA2 -0.327 3.633 3.960 0.000 0.000 0.269 75 G HA3 -0.327 3.633 3.960 0.000 0.000 0.269 75 G C 0.157 175.141 174.900 0.140 0.000 1.289 75 G CA 0.214 45.418 45.100 0.174 0.000 0.926 75 G HN 0.196 nan 8.290 nan 0.000 0.567 76 L N -0.422 120.879 121.223 0.129 0.000 3.147 76 L HA 0.500 4.841 4.340 0.000 0.000 0.166 76 L C 2.182 179.095 176.870 0.073 0.000 1.146 76 L CA 1.772 56.667 54.840 0.092 0.000 0.858 76 L CB -1.157 40.954 42.059 0.088 0.000 1.500 76 L HN 1.062 nan 8.230 nan 0.000 0.547 81 K N 0.766 121.253 120.400 0.145 0.000 2.144 81 K HA -0.191 4.129 4.320 0.000 0.000 0.209 81 K C 0.785 177.447 176.600 0.103 0.000 1.047 81 K CA 2.629 58.982 56.287 0.110 0.000 0.927 81 K CB -0.902 31.641 32.500 0.071 0.000 0.716 81 K HN 0.668 nan 8.250 nan 0.000 0.454 82 D N -1.828 118.633 120.400 0.102 0.000 2.328 82 D HA 0.163 4.804 4.640 0.000 0.000 0.226 82 D C -0.536 175.691 176.300 -0.123 0.000 1.066 82 D CA 0.176 54.157 54.000 -0.030 0.000 0.861 82 D CB -0.039 40.684 40.800 -0.128 0.000 0.912 82 D HN 0.620 nan 8.370 nan 0.000 0.521 83 Y N -0.439 119.907 120.300 0.076 0.000 2.598 83 Y HA 0.417 4.967 4.550 0.000 0.000 0.340 83 Y C -0.097 175.876 175.900 0.123 0.000 1.038 83 Y CA -1.191 56.962 58.100 0.088 0.000 1.100 83 Y CB 1.322 39.830 38.460 0.080 0.000 1.281 83 Y HN -0.299 nan 8.280 nan 0.000 0.488 84 L N 1.139 122.571 121.223 0.348 0.000 2.307 84 L HA 0.468 4.808 4.340 0.000 0.000 0.282 84 L C -0.398 176.633 176.870 0.269 0.000 1.051 84 L CA 0.178 55.197 54.840 0.298 0.000 0.804 84 L CB 1.428 43.677 42.059 0.316 0.000 1.197 84 L HN 0.520 nan 8.230 nan 0.000 0.431 85 S N 4.042 119.857 115.700 0.190 0.000 2.433 85 S HA 0.634 5.104 4.470 0.000 0.000 0.310 85 S C -0.895 173.643 174.600 -0.103 0.000 1.097 85 S CA -0.408 57.834 58.200 0.071 0.000 1.103 85 S CB 1.096 64.443 63.200 0.244 0.000 0.992 85 S HN 0.349 nan 8.310 nan 0.000 0.469 86 L N 4.652 125.594 121.223 -0.468 0.000 2.341 86 L HA 0.672 5.013 4.340 0.000 0.000 0.278 86 L C -1.806 174.490 176.870 -0.956 0.000 1.005 86 L CA -0.428 54.012 54.840 -0.666 0.000 0.818 86 L CB 0.723 42.149 42.059 -1.055 0.000 1.259 86 L HN 0.620 nan 8.230 nan 0.000 0.418 87 Y N 4.147 124.300 120.300 -0.245 0.000 2.524 87 Y HA 0.592 5.142 4.550 0.000 0.000 0.347 87 Y C -0.813 175.145 175.900 0.096 0.000 1.005 87 Y CA -0.986 57.075 58.100 -0.066 0.000 1.025 87 Y CB 1.981 40.421 38.460 -0.034 0.000 1.275 87 Y HN 0.474 nan 8.280 nan 0.000 0.460 88 L N 4.085 125.500 121.223 0.320 0.000 2.289 88 L HA 0.700 5.040 4.340 0.000 0.000 0.285 88 L C -1.491 175.573 176.870 0.323 0.000 1.049 88 L CA -0.678 54.322 54.840 0.268 0.000 0.804 88 L CB 1.046 43.051 42.059 -0.089 0.000 1.195 88 L HN 0.596 nan 8.230 nan 0.000 0.428 89 L N 5.755 127.134 121.223 0.260 0.000 2.376 89 L HA 0.524 4.864 4.340 0.000 0.000 0.275 89 L C -1.465 175.467 176.870 0.103 0.000 0.987 89 L CA -0.569 54.389 54.840 0.196 0.000 0.828 89 L CB 1.684 43.785 42.059 0.069 0.000 1.249 89 L HN 0.643 nan 8.230 nan 0.000 0.409 90 L N 6.113 127.347 121.223 0.018 0.000 2.342 90 L HA 0.304 4.644 4.340 0.000 0.000 0.285 90 L C 0.461 177.147 176.870 -0.308 0.000 1.095 90 L CA 0.459 55.038 54.840 -0.436 0.000 0.843 90 L CB 1.100 42.831 42.059 -0.545 0.000 1.201 90 L HN 0.677 nan 8.230 nan 0.000 0.445 91 V N 3.533 123.242 119.914 -0.342 0.000 2.379 91 V HA 0.231 4.351 4.120 0.000 0.000 0.243 91 V C 1.353 177.303 176.094 -0.240 0.000 1.035 91 V CA 1.449 63.606 62.300 -0.238 0.000 1.035 91 V CB -0.895 30.803 31.823 -0.208 0.000 0.673 91 V HN 0.920 nan 8.190 nan 0.000 0.457 92 S N -1.150 114.364 115.700 -0.310 0.000 2.549 92 S HA 0.711 5.182 4.470 0.000 0.000 0.280 92 S C -0.682 173.736 174.600 -0.302 0.000 1.109 92 S CA 0.022 58.072 58.200 -0.250 0.000 0.905 92 S CB 2.079 65.164 63.200 -0.193 0.000 1.081 92 S HN 0.824 nan 8.310 nan 0.000 0.477 93 C N 0.731 119.898 119.300 -0.220 0.000 3.283 93 C HA 0.810 5.270 4.460 0.000 0.000 0.359 93 C C -2.966 171.948 174.990 -0.126 0.000 1.160 93 C CA -1.214 57.683 59.018 -0.200 0.000 1.232 93 C CB 1.091 28.689 27.740 -0.235 0.000 1.571 93 C HN 0.638 nan 8.230 nan 0.000 0.522 94 P HA 0.362 nan 4.420 nan 0.000 0.237 94 P C 0.656 177.924 177.300 -0.054 0.000 1.701 94 P CA 1.771 64.830 63.100 -0.068 0.000 0.955 94 P CB -0.500 31.166 31.700 -0.057 0.000 1.937 98 V N 1.481 121.505 119.914 0.184 0.000 2.735 98 V HA 0.556 4.677 4.120 0.000 0.000 0.310 98 V C -0.505 175.802 176.094 0.354 0.000 1.061 98 V CA -0.878 61.565 62.300 0.239 0.000 0.913 98 V CB 1.909 33.873 31.823 0.236 0.000 1.005 98 V HN 0.607 nan 8.190 nan 0.000 0.428 99 R N 2.478 123.145 120.500 0.279 0.000 2.229 99 R HA 0.810 5.151 4.340 0.000 0.000 0.332 99 R C -0.465 176.010 176.300 0.291 0.000 0.989 99 R CA -0.086 56.170 56.100 0.260 0.000 0.842 99 R CB 1.654 32.036 30.300 0.136 0.000 1.119 99 R HN 0.907 nan 8.270 nan 0.000 0.456 100 A N 3.174 126.232 122.820 0.397 0.000 2.520 100 A HA 0.483 4.803 4.320 0.000 0.000 0.298 100 A C -1.076 176.717 177.584 0.348 0.000 1.051 100 A CA -0.921 51.306 52.037 0.317 0.000 0.690 100 A CB 1.382 20.517 19.000 0.225 0.000 1.281 100 A HN 0.586 nan 8.150 nan 0.000 0.402 101 K N 0.552 121.045 120.400 0.156 0.000 2.118 101 K HA 0.770 5.090 4.320 0.000 0.000 0.254 101 K C -1.093 175.536 176.600 0.049 0.000 0.961 101 K CA -0.275 56.045 56.287 0.056 0.000 0.876 101 K CB 1.418 33.886 32.500 -0.054 0.000 1.077 101 K HN 0.655 nan 8.250 nan 0.000 0.440 102 F N -1.082 118.797 119.950 -0.118 0.000 2.662 102 F HA 0.606 5.134 4.527 0.000 0.000 0.312 102 F C -1.185 174.456 175.800 -0.264 0.000 1.113 102 F CA -1.206 56.612 58.000 -0.304 0.000 0.951 102 F CB 1.450 40.207 39.000 -0.405 0.000 1.344 102 F HN 0.251 nan 8.300 nan 0.000 0.462 103 K N 1.811 122.045 120.400 -0.277 0.000 2.513 103 K HA 0.611 4.931 4.320 0.000 0.000 0.251 103 K C -2.482 173.970 176.600 -0.248 0.000 0.939 103 K CA -0.467 55.711 56.287 -0.181 0.000 0.793 103 K CB 1.735 34.160 32.500 -0.125 0.000 1.241 103 K HN 0.644 nan 8.250 nan 0.000 0.431 104 F N 1.409 121.462 119.950 0.173 0.000 2.508 104 F HA 0.520 5.047 4.527 0.000 0.000 0.325 104 F C 0.286 176.229 175.800 0.238 0.000 1.090 104 F CA -0.155 57.901 58.000 0.093 0.000 0.945 104 F CB 2.241 41.164 39.000 -0.129 0.000 1.156 104 F HN 0.658 nan 8.300 nan 0.000 0.463 105 S N 1.824 117.830 115.700 0.510 0.000 2.643 105 S HA 0.814 5.284 4.470 0.000 0.000 0.270 105 S C -1.354 173.516 174.600 0.450 0.000 1.166 105 S CA -0.945 57.549 58.200 0.491 0.000 0.815 105 S CB 1.576 64.990 63.200 0.355 0.000 1.139 105 S HN 0.426 nan 8.310 nan 0.000 0.472 106 I N 1.110 121.865 120.570 0.308 0.000 2.474 106 I HA 0.425 4.596 4.170 0.000 0.000 0.294 106 I C -0.956 175.228 176.117 0.112 0.000 1.005 106 I CA -0.962 60.457 61.300 0.198 0.000 1.113 106 I CB 1.729 39.808 38.000 0.131 0.000 1.289 106 I HN 0.490 nan 8.210 nan 0.000 0.436 107 L N 5.486 126.745 121.223 0.060 0.000 2.307 107 L HA 0.379 4.719 4.340 0.000 0.000 0.282 107 L C -0.007 176.852 176.870 -0.019 0.000 1.051 107 L CA -0.750 54.084 54.840 -0.009 0.000 0.804 107 L CB 1.040 43.058 42.059 -0.068 0.000 1.197 107 L HN 0.674 nan 8.230 nan 0.000 0.431 108 N N 2.207 120.892 118.700 -0.024 0.000 2.431 108 N HA 0.272 5.012 4.740 0.000 0.000 0.289 108 N C 0.812 176.300 175.510 -0.036 0.000 1.277 108 N CA -0.141 52.894 53.050 -0.025 0.000 0.972 108 N CB 0.360 38.835 38.487 -0.019 0.000 1.143 108 N HN 0.553 nan 8.380 nan 0.000 0.578 109 A N -0.349 122.451 122.820 -0.033 0.000 1.940 109 A HA -0.177 4.143 4.320 0.000 0.000 0.219 109 A C 1.674 179.236 177.584 -0.037 0.000 1.176 109 A CA 1.432 53.449 52.037 -0.033 0.000 0.631 109 A CB -0.727 18.255 19.000 -0.029 0.000 0.814 109 A HN 0.707 nan 8.150 nan 0.000 0.446 110 K N -1.518 118.860 120.400 -0.036 0.000 2.487 110 K HA 0.196 4.516 4.320 0.000 0.000 0.192 110 K C 1.007 177.576 176.600 -0.052 0.000 1.027 110 K CA 0.470 56.734 56.287 -0.038 0.000 1.054 110 K CB -0.097 32.384 32.500 -0.031 0.000 0.824 110 K HN 0.699 nan 8.250 nan 0.000 0.510 111 G N 2.033 110.794 108.800 -0.064 0.000 2.143 111 G HA2 -0.266 3.695 3.960 0.000 0.000 0.249 111 G HA3 -0.266 3.695 3.960 0.000 0.000 0.249 111 G C -0.386 174.445 174.900 -0.115 0.000 0.981 111 G CA -0.028 45.013 45.100 -0.099 0.000 0.665 111 G HN 0.393 nan 8.290 nan 0.000 0.528 112 E N 0.166 120.321 120.200 -0.075 0.000 2.318 112 E HA 0.505 4.855 4.350 0.000 0.000 0.265 112 E C 0.205 176.779 176.600 -0.044 0.000 1.069 112 E CA -0.538 55.826 56.400 -0.060 0.000 0.893 112 E CB 1.110 30.791 29.700 -0.031 0.000 1.076 112 E HN 0.433 nan 8.360 nan 0.000 0.414 113 E N 0.623 120.813 120.200 -0.018 0.000 2.301 113 E HA 0.238 4.589 4.350 0.000 0.000 0.275 113 E C -0.728 175.901 176.600 0.049 0.000 1.030 113 E CA -0.007 56.417 56.400 0.040 0.000 0.852 113 E CB 1.539 31.292 29.700 0.088 0.000 1.060 113 E HN 0.230 nan 8.360 nan 0.000 0.401 114 T N 1.854 116.452 114.554 0.072 0.000 2.889 114 T HA 0.165 4.515 4.350 0.000 0.000 0.315 114 T C -1.412 173.319 174.700 0.051 0.000 1.291 114 T CA -0.713 61.420 62.100 0.055 0.000 1.028 114 T CB 0.575 69.475 68.868 0.053 0.000 1.235 114 T HN 0.425 nan 8.240 nan 0.000 0.491 115 K N 0.255 120.651 120.400 -0.007 0.000 3.096 115 K HA -0.120 4.201 4.320 0.000 0.000 0.266 115 K C 0.148 176.717 176.600 -0.051 0.000 1.043 115 K CA 0.890 57.110 56.287 -0.111 0.000 0.758 115 K CB -2.454 29.924 32.500 -0.203 0.000 1.260 115 K HN 0.975 nan 8.250 nan 0.000 0.481 116 A N 0.515 123.356 122.820 0.036 0.000 2.407 116 A HA 0.631 4.951 4.320 0.000 0.000 0.248 116 A C 0.268 177.883 177.584 0.052 0.000 1.082 116 A CA -0.006 52.104 52.037 0.122 0.000 0.785 116 A CB 0.532 19.592 19.000 0.099 0.000 1.020 116 A HN 0.434 nan 8.150 nan 0.000 0.489 117 M N 1.966 121.632 119.600 0.111 0.000 2.238 117 M HA 0.368 4.848 4.480 0.000 0.000 0.278 117 M C -1.115 175.188 176.300 0.005 0.000 1.040 117 M CA -0.115 55.117 55.300 -0.114 0.000 0.969 117 M CB 1.636 33.995 32.600 -0.401 0.000 1.694 117 M HN 0.902 nan 8.290 nan 0.000 0.472 118 E N 2.587 122.803 120.200 0.026 0.000 2.343 118 E HA 0.636 4.986 4.350 0.000 0.000 0.270 118 E C -1.171 175.477 176.600 0.080 0.000 0.895 118 E CA -1.006 55.434 56.400 0.067 0.000 0.767 118 E CB 1.796 31.469 29.700 -0.044 0.000 1.248 118 E HN 0.615 nan 8.360 nan 0.000 0.440 119 S N 1.707 117.255 115.700 -0.254 0.000 2.549 119 S HA 0.001 4.471 4.470 0.000 0.000 0.279 119 S C 0.931 175.468 174.600 -0.105 0.000 1.321 119 S CA -0.613 57.416 58.200 -0.285 0.000 1.054 119 S CB 1.299 64.030 63.200 -0.782 0.000 0.899 119 S HN 0.569 nan 8.310 nan 0.000 0.497 120 Q N 1.731 121.533 119.800 0.004 0.000 2.170 120 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 120 Q C 1.017 176.982 176.000 -0.058 0.000 0.976 120 Q CA 1.384 57.179 55.803 -0.014 0.000 0.858 120 Q CB -0.251 28.494 28.738 0.011 0.000 0.907 120 Q HN 0.927 nan 8.270 nan 0.000 0.433 121 R N -1.739 118.713 120.500 -0.080 0.000 2.947 121 R HA 0.745 5.086 4.340 0.000 0.000 0.253 121 R C -1.114 175.078 176.300 -0.181 0.000 1.208 121 R CA -0.612 55.387 56.100 -0.167 0.000 1.012 121 R CB 0.811 30.948 30.300 -0.271 0.000 1.267 121 R HN -0.113 nan 8.270 nan 0.000 0.473 122 A N 0.723 123.426 122.820 -0.195 0.000 2.331 122 A HA 0.502 4.822 4.320 0.000 0.000 0.283 122 A C -1.286 176.128 177.584 -0.284 0.000 1.142 122 A CA -0.374 51.615 52.037 -0.080 0.000 0.812 122 A CB 0.045 19.037 19.000 -0.014 0.000 1.074 122 A HN 0.523 nan 8.150 nan 0.000 0.497 123 Y N 0.407 120.674 120.300 -0.054 0.000 2.457 123 Y HA 0.506 5.056 4.550 0.000 0.000 0.333 123 Y C 0.840 176.718 175.900 -0.038 0.000 1.119 123 Y CA -0.339 57.550 58.100 -0.352 0.000 1.143 123 Y CB 1.439 39.241 38.460 -1.097 0.000 1.230 123 Y HN 0.758 nan 8.280 nan 0.000 0.469 124 R N 2.220 122.757 120.500 0.062 0.000 2.298 124 R HA 0.397 4.738 4.340 0.000 0.000 0.310 124 R C -1.857 174.673 176.300 0.383 0.000 1.068 124 R CA -0.025 56.227 56.100 0.255 0.000 0.957 124 R CB 0.213 30.617 30.300 0.174 0.000 1.003 124 R HN 0.556 nan 8.270 nan 0.000 0.454 125 F N 3.976 124.137 119.950 0.351 0.000 2.532 125 F HA 0.466 4.993 4.527 0.000 0.000 0.321 125 F C -0.098 175.766 175.800 0.106 0.000 1.089 125 F CA -0.671 57.504 58.000 0.292 0.000 0.926 125 F CB 2.089 41.267 39.000 0.297 0.000 1.168 125 F HN 0.245 nan 8.300 nan 0.000 0.459 126 V N -0.249 119.799 119.914 0.223 0.000 3.130 126 V HA 0.520 4.640 4.120 0.000 0.000 0.310 126 V C -0.665 175.431 176.094 0.003 0.000 1.158 126 V CA -1.333 61.010 62.300 0.072 0.000 1.029 126 V CB 1.559 33.403 31.823 0.035 0.000 1.057 126 V HN 0.784 nan 8.190 nan 0.000 0.436 127 Q N 0.868 120.632 119.800 -0.059 0.000 2.320 127 Q HA 0.364 4.704 4.340 0.000 0.000 0.311 127 Q C 1.252 177.202 176.000 -0.083 0.000 1.083 127 Q CA 1.869 57.612 55.803 -0.100 0.000 1.001 127 Q CB -0.020 28.657 28.738 -0.101 0.000 1.074 127 Q HN 2.158 nan 8.270 nan 0.000 0.379 128 G N 2.952 111.695 108.800 -0.095 0.000 2.217 128 G HA2 -0.308 3.652 3.960 0.000 0.000 0.246 128 G HA3 -0.308 3.652 3.960 0.000 0.000 0.246 128 G C -0.046 174.795 174.900 -0.097 0.000 0.990 128 G CA 0.314 45.359 45.100 -0.092 0.000 0.627 128 G HN 0.638 nan 8.290 nan 0.000 0.522 129 K N 1.667 122.024 120.400 -0.071 0.000 2.154 129 K HA 0.560 4.881 4.320 0.000 0.000 0.264 129 K C 0.066 176.620 176.600 -0.078 0.000 1.008 129 K CA -0.043 56.156 56.287 -0.148 0.000 0.937 129 K CB 0.775 33.189 32.500 -0.143 0.000 1.002 129 K HN 0.460 nan 8.250 nan 0.000 0.469 130 D N 0.487 120.694 120.400 -0.322 0.000 2.559 130 D HA 0.561 5.201 4.640 0.000 0.000 0.250 130 D C -1.305 174.678 176.300 -0.527 0.000 1.135 130 D CA -0.587 53.322 54.000 -0.152 0.000 0.955 130 D CB 0.421 41.151 40.800 -0.117 0.000 1.442 130 D HN 0.498 nan 8.370 nan 0.000 0.471 131 W N -0.682 120.597 121.300 -0.034 0.000 3.372 131 W HA 0.632 5.292 4.660 0.000 0.000 0.315 131 W C 0.150 176.629 176.519 -0.067 0.000 1.223 131 W CA -0.556 56.692 57.345 -0.161 0.000 1.202 131 W CB 2.699 31.915 29.460 -0.407 0.000 1.367 131 W HN 0.834 nan 8.180 nan 0.000 0.531 132 G N 0.384 109.349 108.800 0.274 0.000 2.512 132 G HA2 0.551 4.511 3.960 0.000 0.000 0.186 132 G HA3 0.551 4.511 3.960 0.000 0.000 0.186 132 G C -2.260 172.272 174.900 -0.615 0.000 1.189 132 G CA -0.782 44.221 45.100 -0.162 0.000 0.994 132 G HN 0.191 nan 8.290 nan 0.000 0.506 133 F N 1.024 120.794 119.950 -0.299 0.000 2.562 133 F HA 0.556 5.083 4.527 0.000 0.000 0.319 133 F C 1.107 176.752 175.800 -0.258 0.000 1.154 133 F CA -0.805 57.122 58.000 -0.123 0.000 0.931 133 F CB 2.587 41.617 39.000 0.049 0.000 1.198 133 F HN 0.539 nan 8.300 nan 0.000 0.444 134 K N 2.173 122.642 120.400 0.116 0.000 2.097 134 K HA -0.024 4.296 4.320 0.000 0.000 0.206 134 K C 0.012 176.649 176.600 0.062 0.000 1.049 134 K CA 1.377 57.749 56.287 0.141 0.000 0.933 134 K CB 0.193 32.788 32.500 0.160 0.000 0.717 134 K HN 0.560 nan 8.250 nan 0.000 0.442 135 K N 0.791 121.178 120.400 -0.022 0.000 2.602 135 K HA 0.085 4.405 4.320 0.000 0.000 0.201 135 K C -0.011 176.578 176.600 -0.018 0.000 1.070 135 K CA -0.416 55.709 56.287 -0.271 0.000 1.026 135 K CB 0.440 32.386 32.500 -0.924 0.000 1.534 135 K HN -0.002 nan 8.250 nan 0.000 0.560 136 F N 1.763 121.716 119.950 0.005 0.000 2.102 136 F HA 0.092 4.619 4.527 0.000 0.000 0.298 136 F C 0.491 176.308 175.800 0.028 0.000 1.105 136 F CA 0.921 58.910 58.000 -0.018 0.000 1.239 136 F CB 0.316 39.304 39.000 -0.020 0.000 0.991 136 F HN 0.263 nan 8.300 nan 0.000 0.474 137 I N -0.435 120.148 120.570 0.022 0.000 2.828 137 I HA 0.231 4.402 4.170 0.000 0.000 0.295 137 I C -1.017 175.161 176.117 0.102 0.000 1.459 137 I CA -0.934 60.303 61.300 -0.104 0.000 1.015 137 I CB 1.459 39.190 38.000 -0.449 0.000 1.345 137 I HN -0.210 nan 8.210 nan 0.000 0.449 138 R N 5.732 126.179 120.500 -0.089 0.000 2.491 138 R HA 0.326 4.667 4.340 0.000 0.000 0.283 138 R C 0.642 176.904 176.300 -0.064 0.000 1.072 138 R CA -0.445 55.466 56.100 -0.315 0.000 1.048 138 R CB 0.623 30.688 30.300 -0.393 0.000 0.983 138 R HN 0.622 nan 8.270 nan 0.000 0.450 139 R N 1.684 122.156 120.500 -0.048 0.000 2.120 139 R HA -0.128 4.212 4.340 0.000 0.000 0.234 139 R C 2.219 178.545 176.300 0.044 0.000 1.123 139 R CA 1.523 57.657 56.100 0.056 0.000 0.975 139 R CB -0.360 29.975 30.300 0.059 0.000 0.866 139 R HN 0.876 nan 8.270 nan 0.000 0.446 140 G N 0.497 109.296 108.800 -0.002 0.000 2.440 140 G HA2 -0.300 3.661 3.960 0.000 0.000 0.218 140 G HA3 -0.300 3.661 3.960 0.000 0.000 0.218 140 G C 1.206 176.134 174.900 0.046 0.000 1.154 140 G CA 0.448 45.554 45.100 0.010 0.000 0.767 140 G HN 0.261 nan 8.290 nan 0.000 0.552 141 F N 0.385 120.289 119.950 -0.078 0.000 2.163 141 F HA 0.115 4.642 4.527 0.000 0.000 0.297 141 F C 2.318 178.087 175.800 -0.052 0.000 1.094 141 F CA 0.925 58.884 58.000 -0.068 0.000 1.290 141 F CB -0.092 38.855 39.000 -0.088 0.000 1.017 141 F HN 0.109 nan 8.300 nan 0.000 0.483 142 L N 0.258 121.572 121.223 0.151 0.000 2.046 142 L HA -0.124 4.216 4.340 0.000 0.000 0.208 142 L C 1.717 178.600 176.870 0.021 0.000 1.077 142 L CA 1.826 56.713 54.840 0.078 0.000 0.747 142 L CB -0.681 41.437 42.059 0.099 0.000 0.896 142 L HN 0.157 nan 8.230 nan 0.000 0.432 143 L N -0.550 120.693 121.223 0.034 0.000 2.599 143 L HA 0.049 4.389 4.340 0.000 0.000 0.230 143 L C 0.138 176.986 176.870 -0.036 0.000 1.141 143 L CA -0.088 54.766 54.840 0.024 0.000 0.877 143 L CB -0.492 41.594 42.059 0.044 0.000 1.009 143 L HN 0.202 nan 8.230 nan 0.000 0.447 144 D N 0.787 121.126 120.400 -0.103 0.000 2.422 144 D HA 0.022 4.662 4.640 0.000 0.000 0.227 144 D C 1.079 177.290 176.300 -0.150 0.000 1.190 144 D CA -0.018 53.896 54.000 -0.142 0.000 0.905 144 D CB 0.782 41.446 40.800 -0.227 0.000 1.034 144 D HN 0.153 nan 8.370 nan 0.000 0.507 145 E N 2.311 122.454 120.200 -0.094 0.000 2.301 145 E HA -0.284 4.066 4.350 0.000 0.000 0.202 145 E C 1.727 178.265 176.600 -0.102 0.000 1.017 145 E CA 1.156 57.507 56.400 -0.082 0.000 0.831 145 E CB 0.080 29.747 29.700 -0.055 0.000 0.742 145 E HN 0.624 nan 8.360 nan 0.000 0.491 146 A N 1.181 123.925 122.820 -0.126 0.000 2.024 146 A HA -0.233 4.087 4.320 0.000 0.000 0.220 146 A C 1.642 179.132 177.584 -0.157 0.000 1.164 146 A CA 1.735 53.695 52.037 -0.129 0.000 0.643 146 A CB -0.465 18.452 19.000 -0.137 0.000 0.806 146 A HN 0.263 nan 8.150 nan 0.000 0.451 147 N N -1.100 117.463 118.700 -0.227 0.000 2.373 147 N HA 0.280 5.020 4.740 0.000 0.000 0.181 147 N C 0.883 176.316 175.510 -0.128 0.000 1.082 147 N CA 0.397 53.304 53.050 -0.238 0.000 0.885 147 N CB 0.101 38.293 38.487 -0.492 0.000 0.977 147 N HN 0.537 nan 8.380 nan 0.000 0.462 148 G N 1.385 110.122 108.800 -0.105 0.000 2.393 148 G HA2 -0.259 3.702 3.960 0.000 0.000 0.299 148 G HA3 -0.259 3.702 3.960 0.000 0.000 0.299 148 G C 0.364 175.235 174.900 -0.050 0.000 0.990 148 G CA 0.237 45.298 45.100 -0.065 0.000 1.118 148 G HN 0.338 nan 8.290 nan 0.000 0.513 149 L N -1.481 119.711 121.223 -0.052 0.000 2.693 149 L HA 0.360 4.700 4.340 0.000 0.000 0.235 149 L C 0.885 177.728 176.870 -0.045 0.000 1.127 149 L CA -0.035 54.784 54.840 -0.035 0.000 0.914 149 L CB 0.387 42.436 42.059 -0.016 0.000 1.193 149 L HN 0.227 nan 8.230 nan 0.000 0.502 150 L N 1.156 122.357 121.223 -0.036 0.000 2.913 150 L HA 0.318 4.658 4.340 0.000 0.000 0.283 150 L C -2.235 174.626 176.870 -0.014 0.000 1.336 150 L CA -1.231 53.597 54.840 -0.021 0.000 0.815 150 L CB 0.550 42.620 42.059 0.018 0.000 1.188 150 L HN -0.142 nan 8.230 nan 0.000 0.551 151 P HA 0.117 nan 4.420 nan 0.000 0.267 151 P C -0.270 177.021 177.300 -0.016 0.000 1.205 151 P CA 0.332 63.419 63.100 -0.022 0.000 0.765 151 P CB 0.792 32.476 31.700 -0.026 0.000 0.828 152 D N 1.051 121.442 120.400 -0.015 0.000 3.012 152 D HA -0.206 4.434 4.640 0.000 0.000 0.222 152 D C 0.388 176.684 176.300 -0.006 0.000 1.167 152 D CA 1.917 55.907 54.000 -0.016 0.000 0.854 152 D CB -1.829 38.960 40.800 -0.017 0.000 1.107 152 D HN 0.671 nan 8.370 nan 0.000 0.421 153 D N -0.908 119.497 120.400 0.009 0.000 2.772 153 D HA -0.226 4.414 4.640 0.000 0.000 0.233 153 D C -0.819 175.521 176.300 0.066 0.000 1.143 153 D CA 1.194 55.222 54.000 0.046 0.000 0.700 153 D CB -0.590 40.230 40.800 0.034 0.000 1.076 153 D HN 0.488 nan 8.370 nan 0.000 0.430 154 K N 0.169 120.584 120.400 0.026 0.000 2.323 154 K HA 0.534 4.854 4.320 0.000 0.000 0.259 154 K C -0.619 175.950 176.600 -0.051 0.000 0.947 154 K CA -1.197 55.092 56.287 0.004 0.000 0.819 154 K CB 2.027 34.521 32.500 -0.011 0.000 1.109 154 K HN 0.056 nan 8.250 nan 0.000 0.429 155 L N 2.500 123.652 121.223 -0.119 0.000 2.280 155 L HA 0.317 4.658 4.340 0.000 0.000 0.287 155 L C -0.932 175.819 176.870 -0.197 0.000 1.023 155 L CA 0.243 54.933 54.840 -0.250 0.000 0.819 155 L CB 1.403 43.094 42.059 -0.614 0.000 1.212 155 L HN 0.527 nan 8.230 nan 0.000 0.420 156 T N 6.663 121.153 114.554 -0.107 0.000 2.770 156 T HA 0.506 4.856 4.350 0.000 0.000 0.297 156 T C -0.004 174.719 174.700 0.039 0.000 0.997 156 T CA -0.271 61.806 62.100 -0.038 0.000 0.949 156 T CB 0.285 69.141 68.868 -0.021 0.000 0.941 156 T HN 0.404 nan 8.240 nan 0.000 0.457 157 L N 3.301 124.582 121.223 0.098 0.000 2.343 157 L HA 0.652 4.992 4.340 0.000 0.000 0.275 157 L C -0.593 176.491 176.870 0.356 0.000 1.056 157 L CA -0.975 53.997 54.840 0.220 0.000 0.804 157 L CB 1.002 43.185 42.059 0.207 0.000 1.203 157 L HN 0.510 nan 8.230 nan 0.000 0.440 158 F N 2.742 122.803 119.950 0.185 0.000 2.518 158 F HA 0.478 5.005 4.527 0.000 0.000 0.323 158 F C -0.606 175.312 175.800 0.196 0.000 1.129 158 F CA -1.144 56.939 58.000 0.138 0.000 0.920 158 F CB 1.360 40.406 39.000 0.076 0.000 1.160 158 F HN 0.415 nan 8.300 nan 0.000 0.440 159 C N 6.319 125.386 119.300 -0.388 0.000 2.379 159 C HA 0.668 5.128 4.460 0.000 0.000 0.323 159 C C -0.838 173.650 174.990 -0.835 0.000 1.262 159 C CA -0.230 58.513 59.018 -0.459 0.000 1.581 159 C CB 0.484 28.147 27.740 -0.128 0.000 2.221 159 C HN 0.917 nan 8.230 nan 0.000 0.497 160 E N 3.797 123.565 120.200 -0.721 0.000 2.176 160 E HA 0.601 4.951 4.350 0.000 0.000 0.267 160 E C -1.155 175.114 176.600 -0.552 0.000 0.893 160 E CA -0.474 55.554 56.400 -0.620 0.000 0.761 160 E CB 2.062 31.501 29.700 -0.435 0.000 1.133 160 E HN 0.553 nan 8.360 nan 0.000 0.409 161 V N 1.914 121.392 119.914 -0.726 0.000 2.680 161 V HA 0.425 4.546 4.120 0.000 0.000 0.309 161 V C -0.407 175.333 176.094 -0.590 0.000 1.052 161 V CA -0.767 61.056 62.300 -0.795 0.000 0.908 161 V CB 2.080 33.041 31.823 -1.437 0.000 1.001 161 V HN 0.609 nan 8.190 nan 0.000 0.431 162 S N 2.711 118.240 115.700 -0.286 0.000 2.664 162 S HA 0.427 4.898 4.470 0.000 0.000 0.262 162 S C -0.457 174.153 174.600 0.017 0.000 1.229 162 S CA -0.415 57.731 58.200 -0.091 0.000 1.151 162 S CB 1.408 64.568 63.200 -0.066 0.000 1.054 162 S HN 0.453 nan 8.310 nan 0.000 0.483 163 V N 4.232 124.220 119.914 0.123 0.000 2.488 163 V HA 0.364 4.485 4.120 0.000 0.000 0.277 163 V C 0.287 176.456 176.094 0.124 0.000 1.046 163 V CA -0.436 61.967 62.300 0.173 0.000 0.986 163 V CB 1.087 33.070 31.823 0.266 0.000 0.989 163 V HN 0.676 nan 8.190 nan 0.000 0.475 164 V N 3.405 123.385 119.914 0.110 0.000 2.495 164 V HA 0.720 4.840 4.120 0.000 0.000 0.298 164 V C -0.626 175.511 176.094 0.072 0.000 1.031 164 V CA -0.584 61.761 62.300 0.075 0.000 0.871 164 V CB 1.602 33.455 31.823 0.050 0.000 0.988 164 V HN 0.887 nan 8.190 nan 0.000 0.432 165 Q N 1.647 121.480 119.800 0.055 0.000 2.394 165 Q HA 0.605 4.946 4.340 0.000 0.000 0.273 165 Q C -0.244 175.775 176.000 0.031 0.000 1.089 165 Q CA -0.156 55.674 55.803 0.046 0.000 0.812 165 Q CB 2.238 31.002 28.738 0.044 0.000 1.353 165 Q HN 1.012 nan 8.270 nan 0.000 0.438 166 D N 0.370 120.785 120.400 0.026 0.000 2.255 166 D HA 0.612 5.253 4.640 0.000 0.000 0.249 166 D C -0.389 175.920 176.300 0.016 0.000 1.078 166 D CA 0.315 54.325 54.000 0.018 0.000 0.896 166 D CB 1.187 41.996 40.800 0.014 0.000 1.194 166 D HN 0.654 nan 8.370 nan 0.000 0.429 167 S N -1.014 114.694 115.700 0.013 0.000 2.542 167 S HA 0.801 5.272 4.470 0.000 0.000 0.293 167 S C -0.055 174.551 174.600 0.009 0.000 1.089 167 S CA -0.072 58.135 58.200 0.012 0.000 0.961 167 S CB 1.070 64.277 63.200 0.013 0.000 1.062 167 S HN 1.760 nan 8.310 nan 0.000 0.483 168 V N 2.504 122.423 119.914 0.008 0.000 2.383 168 V HA 0.568 4.688 4.120 0.000 0.000 0.275 168 V C 0.045 176.143 176.094 0.006 0.000 1.036 168 V CA -1.223 61.081 62.300 0.006 0.000 0.889 168 V CB 0.519 32.346 31.823 0.006 0.000 0.985 168 V HN 0.775 nan 8.190 nan 0.000 0.459 169 N N 2.869 121.573 118.700 0.006 0.000 2.441 169 N HA 0.589 5.329 4.740 0.000 0.000 0.251 169 N C -0.197 175.316 175.510 0.005 0.000 1.242 169 N CA 0.952 54.006 53.050 0.005 0.000 0.898 169 N CB 1.573 40.063 38.487 0.005 0.000 1.100 169 N HN 1.037 nan 8.380 nan 0.000 0.443 170 I N -0.908 119.665 120.570 0.005 0.000 2.465 170 I HA 0.672 4.843 4.170 0.000 0.000 0.291 170 I C 0.293 176.412 176.117 0.004 0.000 1.014 170 I CA -0.878 60.425 61.300 0.005 0.000 1.093 170 I CB 1.160 39.164 38.000 0.005 0.000 1.267 170 I HN 0.644 nan 8.210 nan 0.000 0.431 171 S N 3.324 119.026 115.700 0.003 0.000 2.550 171 S HA 0.895 5.365 4.470 0.000 0.000 0.270 171 S C -0.056 174.545 174.600 0.002 0.000 1.145 171 S CA -0.172 58.030 58.200 0.003 0.000 0.852 171 S CB 1.189 64.390 63.200 0.003 0.000 1.119 171 S HN 2.247 nan 8.310 nan 0.000 0.465 172 G N 0.279 109.081 108.800 0.002 0.000 2.507 172 G HA2 0.473 4.433 3.960 0.000 0.000 0.271 172 G HA3 0.473 4.433 3.960 0.000 0.000 0.271 172 G C -0.377 174.523 174.900 0.001 0.000 1.189 172 G CA -0.490 44.610 45.100 0.001 0.000 0.859 172 G HN 0.796 nan 8.290 nan 0.000 0.542 173 Q N 0.192 119.992 119.800 0.000 0.000 2.364 173 Q HA 0.122 4.462 4.340 0.000 0.000 0.267 173 Q C 0.017 176.017 176.000 -0.000 0.000 0.999 173 Q CA 0.115 55.917 55.803 -0.000 0.000 0.886 173 Q CB 0.401 29.139 28.738 -0.001 0.000 1.243 173 Q HN 0.517 nan 8.270 nan 0.000 0.415 174 N N 1.340 120.040 118.700 -0.000 0.000 2.430 174 N HA 0.269 5.009 4.740 0.000 0.000 0.298 174 N C -0.816 174.694 175.510 -0.001 0.000 1.130 174 N CA -0.319 52.731 53.050 -0.000 0.000 0.894 174 N CB 1.708 40.195 38.487 0.000 0.000 1.209 174 N HN 0.657 nan 8.380 nan 0.000 0.503 175 T N 0.178 114.731 114.554 -0.001 0.000 2.788 175 T HA 0.327 4.677 4.350 0.000 0.000 0.287 175 T C 0.994 175.693 174.700 -0.001 0.000 1.007 175 T CA 0.166 62.265 62.100 -0.001 0.000 1.005 175 T CB 0.358 69.226 68.868 -0.001 0.000 1.012 175 T HN 0.396 nan 8.240 nan 0.000 0.530 176 M N 1.990 121.590 119.600 -0.001 0.000 2.414 176 M HA 0.314 4.794 4.480 0.000 0.000 0.357 176 M C -0.142 176.157 176.300 -0.001 0.000 1.059 176 M CA -0.168 55.132 55.300 -0.001 0.000 0.959 176 M CB 0.334 32.934 32.600 -0.001 0.000 1.522 176 M HN 0.507 nan 8.290 nan 0.000 0.551 177 N N -0.342 118.357 118.700 -0.001 0.000 2.362 177 N HA 0.407 5.147 4.740 0.000 0.000 0.299 177 N C 0.293 175.802 175.510 -0.001 0.000 1.170 177 N CA -0.743 52.306 53.050 -0.001 0.000 0.825 177 N CB 1.313 39.799 38.487 -0.002 0.000 1.299 177 N HN 0.024 nan 8.380 nan 0.000 0.502 178 M N 0.776 120.375 119.600 -0.001 0.000 2.628 178 M HA 0.109 4.589 4.480 0.000 0.000 0.232 178 M C -0.295 176.005 176.300 -0.001 0.000 1.128 178 M CA 0.343 55.643 55.300 -0.001 0.000 1.040 178 M CB -0.455 32.144 32.600 -0.001 0.000 1.608 178 M HN 0.269 nan 8.290 nan 0.000 0.507 179 V N 2.235 122.149 119.914 -0.001 0.000 2.455 179 V HA 0.096 4.216 4.120 0.000 0.000 0.273 179 V C 0.486 176.580 176.094 -0.001 0.000 1.045 179 V CA -0.486 61.813 62.300 -0.002 0.000 0.976 179 V CB 0.410 32.231 31.823 -0.002 0.000 0.993 179 V HN 0.285 nan 8.190 nan 0.000 0.475 180 K N 4.337 124.736 120.400 -0.001 0.000 2.268 180 K HA 0.483 4.804 4.320 0.000 0.000 0.276 180 K C -0.879 175.720 176.600 -0.002 0.000 1.080 180 K CA -0.499 55.787 56.287 -0.001 0.000 0.910 180 K CB 1.487 33.987 32.500 -0.001 0.000 1.163 180 K HN 0.466 nan 8.250 nan 0.000 0.465 181 V N 5.780 125.693 119.914 -0.002 0.000 2.385 181 V HA 0.128 4.248 4.120 0.000 0.000 0.269 181 V C -1.160 174.933 176.094 -0.003 0.000 1.043 181 V CA -1.624 60.674 62.300 -0.003 0.000 0.906 181 V CB 0.103 31.924 31.823 -0.003 0.000 0.995 181 V HN 0.764 nan 8.190 nan 0.000 0.467 182 P HA 0.215 nan 4.420 nan 0.000 0.267 182 P C -0.086 177.212 177.300 -0.003 0.000 1.201 182 P CA 0.130 63.228 63.100 -0.003 0.000 0.775 182 P CB 0.536 32.234 31.700 -0.003 0.000 0.854 183 E N 1.000 121.199 120.200 -0.002 0.000 2.390 183 E HA 0.178 4.528 4.350 0.000 0.000 0.261 183 E C 0.242 176.839 176.600 -0.005 0.000 1.076 183 E CA -0.585 55.814 56.400 -0.003 0.000 0.905 183 E CB 0.123 29.823 29.700 -0.001 0.000 0.984 183 E HN 0.743 nan 8.360 nan 0.000 0.427 184 C N 2.092 121.388 119.300 -0.007 0.000 2.563 184 C HA 0.335 4.795 4.460 0.000 0.000 0.411 184 C C 1.302 176.286 174.990 -0.009 0.000 1.386 184 C CA 0.657 59.669 59.018 -0.010 0.000 1.703 184 C CB -0.852 26.880 27.740 -0.012 0.000 2.596 184 C HN 0.853 nan 8.230 nan 0.000 0.605 185 R N 4.245 124.739 120.500 -0.010 0.000 2.668 185 R HA 0.214 4.554 4.340 0.000 0.000 0.435 185 R C 0.760 177.054 176.300 -0.010 0.000 1.059 185 R CA -0.500 55.596 56.100 -0.007 0.000 1.073 185 R CB -0.320 29.977 30.300 -0.004 0.000 1.401 185 R HN 0.629 nan 8.270 nan 0.000 0.590 186 L N 1.284 122.497 121.223 -0.017 0.000 1.994 186 L HA 0.006 4.346 4.340 0.000 0.000 0.208 186 L C 2.301 179.160 176.870 -0.019 0.000 1.071 186 L CA 2.424 57.250 54.840 -0.023 0.000 0.745 186 L CB -0.465 41.574 42.059 -0.033 0.000 0.892 186 L HN 0.347 nan 8.230 nan 0.000 0.431 187 A N -0.809 121.998 122.820 -0.021 0.000 1.902 187 A HA -0.218 4.102 4.320 0.000 0.000 0.217 187 A C 2.045 179.637 177.584 0.013 0.000 1.181 187 A CA 1.903 53.930 52.037 -0.017 0.000 0.623 187 A CB -0.898 18.083 19.000 -0.032 0.000 0.818 187 A HN 0.612 nan 8.150 nan 0.000 0.443 188 D N -0.322 120.085 120.400 0.012 0.000 2.097 188 D HA -0.147 4.493 4.640 0.000 0.000 0.195 188 D C 1.906 178.225 176.300 0.030 0.000 0.989 188 D CA 1.541 55.555 54.000 0.024 0.000 0.827 188 D CB -0.305 40.505 40.800 0.016 0.000 0.966 188 D HN 0.640 nan 8.370 nan 0.000 0.456 189 E N 0.648 120.859 120.200 0.019 0.000 2.051 189 E HA -0.112 4.238 4.350 0.000 0.000 0.192 189 E C 2.484 179.107 176.600 0.038 0.000 0.991 189 E CA 0.441 56.852 56.400 0.018 0.000 0.799 189 E CB -0.138 29.562 29.700 -0.000 0.000 0.748 189 E HN 0.253 nan 8.360 nan 0.000 0.449 190 L N 0.571 121.821 121.223 0.044 0.000 2.191 190 L HA -0.105 4.235 4.340 0.000 0.000 0.212 190 L C 2.513 179.502 176.870 0.199 0.000 1.103 190 L CA 0.993 55.891 54.840 0.097 0.000 0.769 190 L CB -0.520 41.575 42.059 0.061 0.000 0.908 190 L HN 0.228 nan 8.230 nan 0.000 0.438 191 G N -0.388 108.498 108.800 0.144 0.000 2.422 191 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 191 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 191 G C 1.595 176.563 174.900 0.114 0.000 1.140 191 G CA 0.631 45.824 45.100 0.155 0.000 0.775 191 G HN 0.482 nan 8.290 nan 0.000 0.545 192 G N 0.479 109.327 108.800 0.079 0.000 2.470 192 G HA2 -0.090 3.870 3.960 0.000 0.000 0.220 192 G HA3 -0.090 3.870 3.960 0.000 0.000 0.220 192 G C 1.629 176.563 174.900 0.057 0.000 1.121 192 G CA 0.657 45.786 45.100 0.049 0.000 0.766 192 G HN 0.331 nan 8.290 nan 0.000 0.553 193 L N -0.215 121.071 121.223 0.105 0.000 2.005 193 L HA 0.099 4.439 4.340 0.000 0.000 0.207 193 L C 2.424 179.384 176.870 0.150 0.000 1.072 193 L CA 1.252 56.190 54.840 0.163 0.000 0.744 193 L CB -0.889 41.280 42.059 0.183 0.000 0.895 193 L HN 0.566 nan 8.230 nan 0.000 0.433 194 W N 0.438 121.565 121.300 -0.287 0.000 2.378 194 W HA -0.168 4.492 4.660 0.000 0.000 0.313 194 W C 2.039 178.431 176.519 -0.212 0.000 1.197 194 W CA 1.139 58.147 57.345 -0.562 0.000 1.304 194 W CB -0.009 28.693 29.460 -1.264 0.000 1.148 194 W HN 0.152 nan 8.180 nan 0.000 0.494 195 E N 0.721 120.692 120.200 -0.381 0.000 2.118 195 E HA -0.199 4.151 4.350 0.000 0.000 0.195 195 E C 1.251 177.673 176.600 -0.296 0.000 0.992 195 E CA 1.303 57.466 56.400 -0.395 0.000 0.804 195 E CB -0.645 28.979 29.700 -0.125 0.000 0.741 195 E HN 0.436 nan 8.360 nan 0.000 0.458 196 N N 0.276 118.877 118.700 -0.165 0.000 2.238 196 N HA 0.026 4.766 4.740 0.000 0.000 0.222 196 N C -0.658 174.803 175.510 -0.083 0.000 1.133 196 N CA 0.010 52.997 53.050 -0.105 0.000 0.854 196 N CB 0.800 39.266 38.487 -0.035 0.000 1.041 196 N HN -0.186 nan 8.380 nan 0.000 0.510 197 S N 1.303 116.928 115.700 -0.125 0.000 3.292 197 S HA -0.224 4.246 4.470 0.000 0.000 0.360 197 S C 0.102 174.723 174.600 0.035 0.000 0.930 197 S CA 0.595 58.757 58.200 -0.063 0.000 1.317 197 S CB -1.001 62.118 63.200 -0.134 0.000 0.920 197 S HN 0.394 nan 8.310 nan 0.000 0.540 198 R N 0.311 120.924 120.500 0.188 0.000 2.460 198 R HA 0.481 4.822 4.340 0.000 0.000 0.303 198 R C 0.188 176.814 176.300 0.543 0.000 0.968 198 R CA -1.003 55.274 56.100 0.295 0.000 0.889 198 R CB 0.368 30.919 30.300 0.419 0.000 1.123 198 R HN 0.320 nan 8.270 nan 0.000 0.455 199 F N -0.307 119.724 119.950 0.134 0.000 3.079 199 F HA -0.285 4.242 4.527 0.000 0.000 0.274 199 F C 1.119 177.034 175.800 0.192 0.000 0.940 199 F CA 1.082 59.172 58.000 0.150 0.000 0.932 199 F CB -2.465 36.622 39.000 0.145 0.000 0.891 199 F HN 0.573 nan 8.300 nan 0.000 0.722 200 T N -2.224 112.392 114.554 0.103 0.000 2.802 200 T HA 0.438 4.788 4.350 0.000 0.000 0.305 200 T C 0.811 175.458 174.700 -0.087 0.000 1.053 200 T CA 0.284 62.243 62.100 -0.234 0.000 1.058 200 T CB 1.788 70.514 68.868 -0.237 0.000 0.988 200 T HN 0.384 nan 8.240 nan 0.000 0.539 201 D N -2.267 118.056 120.400 -0.130 0.000 2.497 201 D HA 0.204 4.844 4.640 0.000 0.000 0.256 201 D C 0.423 176.672 176.300 -0.085 0.000 1.273 201 D CA -0.360 53.600 54.000 -0.066 0.000 0.812 201 D CB -0.431 40.351 40.800 -0.031 0.000 1.190 201 D HN 0.915 nan 8.370 nan 0.000 0.524 202 C N -1.395 117.850 119.300 -0.092 0.000 3.291 202 C HA 0.856 5.316 4.460 0.000 0.000 0.316 202 C C -0.837 174.164 174.990 0.019 0.000 1.391 202 C CA -1.263 57.728 59.018 -0.045 0.000 1.394 202 C CB 1.417 29.099 27.740 -0.096 0.000 1.744 202 C HN 0.371 nan 8.230 nan 0.000 0.461 203 C N 2.365 121.707 119.300 0.069 0.000 2.396 203 C HA 0.755 5.216 4.460 0.000 0.000 0.321 203 C C -0.622 174.461 174.990 0.155 0.000 1.233 203 C CA -0.360 58.720 59.018 0.104 0.000 1.440 203 C CB -0.349 27.430 27.740 0.065 0.000 2.110 203 C HN 0.906 nan 8.230 nan 0.000 0.473 204 L N 5.919 127.272 121.223 0.217 0.000 2.280 204 L HA 0.407 4.748 4.340 0.000 0.000 0.287 204 L C 0.071 177.047 176.870 0.176 0.000 1.023 204 L CA -0.241 54.721 54.840 0.203 0.000 0.819 204 L CB 1.101 43.320 42.059 0.267 0.000 1.212 204 L HN 0.708 nan 8.230 nan 0.000 0.420 205 C N 5.552 124.907 119.300 0.091 0.000 2.225 205 C HA 0.532 4.992 4.460 0.000 0.000 0.328 205 C C 0.264 175.254 174.990 0.000 0.000 1.187 205 C CA -0.406 58.650 59.018 0.063 0.000 1.665 205 C CB -0.181 27.587 27.740 0.046 0.000 2.253 205 C HN 0.559 nan 8.230 nan 0.000 0.497 206 V N 7.245 127.169 119.914 0.016 0.000 2.311 206 V HA 0.580 4.700 4.120 0.000 0.000 0.275 206 V C 0.875 176.989 176.094 0.033 0.000 1.022 206 V CA 0.415 62.675 62.300 -0.067 0.000 0.830 206 V CB 0.780 32.446 31.823 -0.262 0.000 1.012 206 V HN 1.360 nan 8.190 nan 0.000 0.452 207 A N 4.333 127.162 122.820 0.016 0.000 2.687 207 A HA 0.028 4.348 4.320 0.000 0.000 0.299 207 A C 1.807 179.406 177.584 0.025 0.000 1.497 207 A CA 1.284 53.338 52.037 0.028 0.000 0.751 207 A CB -1.513 17.512 19.000 0.042 0.000 1.048 207 A HN 2.515 nan 8.150 nan 0.000 0.464 208 G N -1.854 106.955 108.800 0.016 0.000 2.320 208 G HA2 -0.319 3.642 3.960 0.000 0.000 0.242 208 G HA3 -0.319 3.642 3.960 0.000 0.000 0.242 208 G C 0.285 175.175 174.900 -0.017 0.000 1.033 208 G CA 1.342 46.444 45.100 0.002 0.000 0.620 208 G HN 1.909 nan 8.290 nan 0.000 0.517 209 Q N 1.388 121.179 119.800 -0.015 0.000 2.288 209 Q HA 0.524 4.865 4.340 0.000 0.000 0.254 209 Q C -0.276 175.645 176.000 -0.132 0.000 0.932 209 Q CA -0.156 55.585 55.803 -0.103 0.000 0.902 209 Q CB 0.408 29.077 28.738 -0.115 0.000 1.203 209 Q HN 0.552 nan 8.270 nan 0.000 0.415 210 E N 3.114 123.173 120.200 -0.235 0.000 2.175 210 E HA 0.320 4.671 4.350 0.000 0.000 0.278 210 E C -1.293 175.126 176.600 -0.302 0.000 0.969 210 E CA -0.351 55.962 56.400 -0.145 0.000 0.796 210 E CB 0.999 30.649 29.700 -0.083 0.000 1.104 210 E HN 0.409 nan 8.360 nan 0.000 0.395 211 F N 1.443 121.435 119.950 0.070 0.000 2.520 211 F HA 0.228 4.755 4.527 -0.000 0.000 0.322 211 F C 0.414 176.301 175.800 0.144 0.000 1.103 211 F CA -1.017 57.072 58.000 0.148 0.000 0.926 211 F CB 1.573 40.811 39.000 0.397 0.000 1.154 211 F HN 0.144 nan 8.300 nan 0.000 0.453 212 Q N 2.353 122.301 119.800 0.248 0.000 2.261 212 Q HA 0.775 5.115 4.340 0.000 0.000 0.252 212 Q C -0.400 175.735 176.000 0.224 0.000 0.915 212 Q CA -0.431 55.447 55.803 0.125 0.000 0.915 212 Q CB 2.140 30.869 28.738 -0.014 0.000 1.204 212 Q HN 0.843 nan 8.270 nan 0.000 0.421 213 A N 2.359 125.233 122.820 0.089 0.000 2.534 213 A HA 0.657 4.978 4.320 0.000 0.000 0.300 213 A C -1.465 175.964 177.584 -0.258 0.000 1.223 213 A CA -0.755 51.355 52.037 0.121 0.000 0.666 213 A CB 1.411 20.576 19.000 0.275 0.000 1.316 213 A HN 0.776 nan 8.150 nan 0.000 0.468 214 H N 0.772 119.952 119.070 0.184 0.000 2.727 214 H HA 0.276 4.833 4.556 0.000 0.000 0.330 214 H C 0.031 175.285 175.328 -0.122 0.000 0.986 214 H CA -0.541 55.526 56.048 0.033 0.000 1.251 214 H CB 1.655 31.465 29.762 0.081 0.000 1.493 214 H HN 0.747 nan 8.280 nan 0.000 0.515 215 K N 2.003 122.269 120.400 -0.222 0.000 2.032 215 K HA -0.239 4.081 4.320 0.000 0.000 0.218 215 K C 2.141 178.649 176.600 -0.154 0.000 1.054 215 K CA 1.853 57.829 56.287 -0.518 0.000 0.941 215 K CB -0.078 31.979 32.500 -0.738 0.000 0.720 215 K HN 0.558 nan 8.250 nan 0.000 0.449 216 A N 1.739 124.506 122.820 -0.088 0.000 1.881 216 A HA -0.251 4.070 4.320 0.000 0.000 0.219 216 A C 2.259 179.817 177.584 -0.043 0.000 1.215 216 A CA 2.112 54.124 52.037 -0.041 0.000 0.648 216 A CB -0.967 18.010 19.000 -0.039 0.000 0.832 216 A HN 0.285 nan 8.150 nan 0.000 0.455 217 I N -0.507 120.008 120.570 -0.091 0.000 2.226 217 I HA -0.261 3.909 4.170 0.000 0.000 0.245 217 I C 2.387 178.407 176.117 -0.162 0.000 1.100 217 I CA 1.199 62.377 61.300 -0.203 0.000 1.374 217 I CB -0.368 37.372 38.000 -0.432 0.000 1.057 217 I HN 0.309 nan 8.210 nan 0.000 0.413 218 L N 0.417 121.590 121.223 -0.082 0.000 2.093 218 L HA -0.142 4.198 4.340 0.000 0.000 0.208 218 L C 2.780 179.770 176.870 0.201 0.000 1.085 218 L CA 1.180 56.025 54.840 0.008 0.000 0.755 218 L CB -0.640 41.345 42.059 -0.122 0.000 0.904 218 L HN 0.227 nan 8.230 nan 0.000 0.435 219 A N -0.169 122.785 122.820 0.224 0.000 1.968 219 A HA 0.008 4.328 4.320 0.000 0.000 0.217 219 A C 2.480 180.133 177.584 0.115 0.000 1.169 219 A CA 1.280 53.458 52.037 0.235 0.000 0.638 219 A CB -0.441 18.713 19.000 0.257 0.000 0.812 219 A HN 0.361 nan 8.150 nan 0.000 0.446 220 A N -0.376 122.474 122.820 0.051 0.000 1.968 220 A HA -0.037 4.284 4.320 0.000 0.000 0.217 220 A C 2.150 179.739 177.584 0.008 0.000 1.169 220 A CA 1.277 53.319 52.037 0.009 0.000 0.638 220 A CB -0.228 18.750 19.000 -0.037 0.000 0.812 220 A HN 0.487 nan 8.150 nan 0.000 0.446 221 R N -1.305 119.203 120.500 0.015 0.000 2.397 221 R HA 0.184 4.524 4.340 0.000 0.000 0.241 221 R C -0.033 176.319 176.300 0.087 0.000 0.914 221 R CA 0.559 56.671 56.100 0.020 0.000 1.071 221 R CB 0.451 30.720 30.300 -0.051 0.000 1.116 221 R HN 0.320 nan 8.270 nan 0.000 0.524 222 S N 0.550 116.334 115.700 0.139 0.000 2.779 222 S HA 0.310 4.780 4.470 0.000 0.000 0.293 222 S C -2.318 172.340 174.600 0.097 0.000 1.150 222 S CA -1.790 56.497 58.200 0.145 0.000 1.057 222 S CB 1.493 64.849 63.200 0.259 0.000 1.021 222 S HN -0.187 nan 8.310 nan 0.000 0.485 223 P HA -0.117 nan 4.420 nan 0.000 0.217 223 P C 1.459 178.749 177.300 -0.017 0.000 1.148 223 P CA 0.810 63.919 63.100 0.015 0.000 0.828 223 P CB 0.155 31.854 31.700 -0.001 0.000 0.783 224 V N -1.563 118.313 119.914 -0.063 0.000 2.307 224 V HA -0.217 3.903 4.120 0.000 0.000 0.245 224 V C 2.143 178.157 176.094 -0.134 0.000 1.045 224 V CA 1.729 63.941 62.300 -0.145 0.000 1.024 224 V CB -1.295 30.367 31.823 -0.268 0.000 0.651 224 V HN 0.045 nan 8.190 nan 0.000 0.449 225 F N 0.196 120.121 119.950 -0.041 0.000 2.134 225 F HA -0.205 4.322 4.527 0.000 0.000 0.299 225 F C 2.869 178.511 175.800 -0.263 0.000 1.097 225 F CA 1.444 59.307 58.000 -0.229 0.000 1.264 225 F CB -0.378 38.570 39.000 -0.087 0.000 1.001 225 F HN 0.137 nan 8.300 nan 0.000 0.479 226 S N 0.252 116.033 115.700 0.134 0.000 2.365 226 S HA -0.280 4.190 4.470 0.000 0.000 0.225 226 S C 2.228 176.811 174.600 -0.028 0.000 1.039 226 S CA 1.362 59.625 58.200 0.105 0.000 1.033 226 S CB -0.516 62.729 63.200 0.076 0.000 0.887 226 S HN 0.336 nan 8.310 nan 0.000 0.447 227 A N 1.441 124.191 122.820 -0.116 0.000 1.858 227 A HA -0.050 4.270 4.320 0.000 0.000 0.216 227 A C 2.306 179.634 177.584 -0.426 0.000 1.190 227 A CA 1.796 53.650 52.037 -0.305 0.000 0.617 227 A CB -0.781 18.118 19.000 -0.168 0.000 0.827 227 A HN 0.638 nan 8.150 nan 0.000 0.443 228 M N -1.314 118.134 119.600 -0.253 0.000 2.115 228 M HA -0.149 4.331 4.480 0.000 0.000 0.258 228 M C 1.747 177.978 176.300 -0.116 0.000 1.071 228 M CA 1.788 56.962 55.300 -0.210 0.000 1.100 228 M CB -0.683 31.740 32.600 -0.295 0.000 1.292 228 M HN 0.471 nan 8.290 nan 0.000 0.415 229 F N -0.296 119.674 119.950 0.033 0.000 2.724 229 F HA -0.141 4.386 4.527 0.000 0.000 0.297 229 F C 2.086 177.873 175.800 -0.020 0.000 1.200 229 F CA -0.051 57.963 58.000 0.022 0.000 1.468 229 F CB -0.292 38.729 39.000 0.036 0.000 1.116 229 F HN 0.263 nan 8.300 nan 0.000 0.599 230 E N -0.945 119.266 120.200 0.018 0.000 2.207 230 E HA 0.030 4.380 4.350 0.000 0.000 0.197 230 E C 0.920 177.531 176.600 0.019 0.000 0.914 230 E CA 0.396 56.765 56.400 -0.052 0.000 0.914 230 E CB 0.137 29.691 29.700 -0.245 0.000 0.893 230 E HN 0.163 nan 8.360 nan 0.000 0.479 238 K N 1.652 122.109 120.400 0.094 0.000 2.387 238 K HA 0.246 4.566 4.320 0.000 0.000 0.198 238 K C 1.104 177.809 176.600 0.175 0.000 1.022 238 K CA 0.845 57.225 56.287 0.155 0.000 1.128 238 K CB -0.034 32.562 32.500 0.160 0.000 0.853 238 K HN 0.423 nan 8.250 nan 0.000 0.523 239 N N 0.623 119.383 118.700 0.099 0.000 2.336 239 N HA 0.030 4.770 4.740 0.000 0.000 0.189 239 N C -0.134 175.440 175.510 0.106 0.000 1.113 239 N CA 0.030 53.119 53.050 0.066 0.000 0.858 239 N CB 0.629 39.124 38.487 0.012 0.000 0.970 239 N HN 0.150 nan 8.380 nan 0.000 0.471 240 R N 1.432 122.011 120.500 0.131 0.000 2.388 240 R HA 0.309 4.649 4.340 0.000 0.000 0.314 240 R C -1.367 175.025 176.300 0.153 0.000 0.959 240 R CA -0.475 55.697 56.100 0.120 0.000 0.851 240 R CB 1.092 31.442 30.300 0.082 0.000 1.168 240 R HN -0.087 nan 8.270 nan 0.000 0.472 241 V N 1.025 121.042 119.914 0.172 0.000 2.540 241 V HA 0.757 4.877 4.120 0.000 0.000 0.302 241 V C -0.406 175.769 176.094 0.134 0.000 1.035 241 V CA -0.390 62.015 62.300 0.174 0.000 0.873 241 V CB 1.612 33.575 31.823 0.235 0.000 0.992 241 V HN 0.813 nan 8.190 nan 0.000 0.428 242 E N 5.825 126.091 120.200 0.110 0.000 2.174 242 E HA 0.692 5.042 4.350 0.000 0.000 0.282 242 E C -0.653 176.000 176.600 0.088 0.000 0.992 242 E CA -0.528 55.920 56.400 0.079 0.000 0.803 242 E CB 1.531 31.268 29.700 0.062 0.000 1.090 242 E HN 0.901 nan 8.360 nan 0.000 0.396 243 I N 2.919 123.517 120.570 0.047 0.000 2.390 243 I HA 0.254 4.424 4.170 0.000 0.000 0.283 243 I C 0.147 176.286 176.117 0.037 0.000 1.016 243 I CA -0.664 60.671 61.300 0.057 0.000 1.151 243 I CB 1.549 39.500 38.000 -0.081 0.000 1.293 243 I HN 0.526 nan 8.210 nan 0.000 0.458 244 N N 4.695 123.436 118.700 0.069 0.000 2.275 244 N HA 0.059 4.799 4.740 0.000 0.000 0.236 244 N C 0.037 175.584 175.510 0.062 0.000 1.154 244 N CA 0.171 53.252 53.050 0.052 0.000 0.866 244 N CB 0.653 39.164 38.487 0.040 0.000 1.093 244 N HN 0.651 nan 8.380 nan 0.000 0.515 245 D N -0.886 119.571 120.400 0.095 0.000 2.527 245 D HA 0.087 4.727 4.640 0.000 0.000 0.224 245 D C 0.105 176.476 176.300 0.119 0.000 1.217 245 D CA -0.000 54.056 54.000 0.094 0.000 0.819 245 D CB 0.530 41.378 40.800 0.079 0.000 1.061 245 D HN -0.213 nan 8.370 nan 0.000 0.515 246 V N 0.741 120.733 119.914 0.130 0.000 2.841 246 V HA 0.275 4.395 4.120 0.000 0.000 0.310 246 V C -0.282 175.875 176.094 0.105 0.000 1.090 246 V CA -0.954 61.430 62.300 0.140 0.000 0.930 246 V CB 2.689 34.653 31.823 0.235 0.000 1.014 246 V HN -0.093 nan 8.190 nan 0.000 0.425 247 E N 3.800 124.062 120.200 0.104 0.000 2.313 247 E HA 0.239 4.589 4.350 0.000 0.000 0.276 247 E C -1.799 174.885 176.600 0.140 0.000 1.031 247 E CA -1.982 54.478 56.400 0.100 0.000 0.857 247 E CB 1.443 31.192 29.700 0.082 0.000 1.040 247 E HN 0.329 nan 8.360 nan 0.000 0.408 248 P HA -0.275 nan 4.420 nan 0.000 0.218 248 P C 1.282 178.730 177.300 0.247 0.000 1.154 248 P CA 2.780 66.030 63.100 0.250 0.000 0.872 248 P CB 0.302 32.175 31.700 0.288 0.000 0.790 249 E N -0.725 119.583 120.200 0.180 0.000 2.077 249 E HA -0.158 4.192 4.350 0.000 0.000 0.193 249 E C 2.061 178.729 176.600 0.113 0.000 0.989 249 E CA 1.844 58.331 56.400 0.146 0.000 0.800 249 E CB -1.691 28.072 29.700 0.105 0.000 0.746 249 E HN 0.089 nan 8.360 nan 0.000 0.452 250 V N -0.488 119.486 119.914 0.101 0.000 2.591 250 V HA -0.045 4.075 4.120 0.000 0.000 0.249 250 V C 2.278 178.395 176.094 0.039 0.000 1.053 250 V CA 1.438 63.773 62.300 0.058 0.000 1.068 250 V CB -0.490 31.364 31.823 0.051 0.000 0.689 250 V HN 0.622 nan 8.190 nan 0.000 0.462 251 F N 1.247 121.150 119.950 -0.078 0.000 2.186 251 F HA -0.125 4.402 4.527 0.001 0.000 0.299 251 F C 2.333 177.996 175.800 -0.228 0.000 1.090 251 F CA 1.654 59.546 58.000 -0.179 0.000 1.307 251 F CB -0.142 38.715 39.000 -0.238 0.000 1.019 251 F HN -0.002 nan 8.300 nan 0.000 0.489 252 K N -0.210 120.174 120.400 -0.028 0.000 2.057 252 K HA -0.235 4.085 4.320 0.000 0.000 0.207 252 K C 2.001 178.559 176.600 -0.069 0.000 1.049 252 K CA 1.702 58.007 56.287 0.030 0.000 0.931 252 K CB -0.321 32.330 32.500 0.251 0.000 0.714 252 K HN 0.167 nan 8.250 nan 0.000 0.440 253 E N 1.196 121.368 120.200 -0.047 0.000 2.110 253 E HA -0.148 4.203 4.350 0.000 0.000 0.193 253 E C 1.845 178.374 176.600 -0.118 0.000 0.988 253 E CA 1.151 57.526 56.400 -0.042 0.000 0.804 253 E CB -0.032 29.659 29.700 -0.015 0.000 0.745 253 E HN 0.191 nan 8.360 nan 0.000 0.458 254 M N -0.809 118.652 119.600 -0.232 0.000 2.132 254 M HA -0.142 4.338 4.480 0.000 0.000 0.263 254 M C 1.552 177.645 176.300 -0.345 0.000 1.065 254 M CA 1.231 56.373 55.300 -0.263 0.000 1.122 254 M CB -0.010 32.376 32.600 -0.358 0.000 1.365 254 M HN 0.170 nan 8.290 nan 0.000 0.411 255 M N -0.420 118.764 119.600 -0.694 0.000 2.159 255 M HA -0.214 4.267 4.480 0.000 0.000 0.263 255 M C 2.512 178.371 176.300 -0.735 0.000 1.063 255 M CA 1.189 55.934 55.300 -0.925 0.000 1.110 255 M CB -1.928 29.657 32.600 -1.692 0.000 1.374 255 M HN 0.573 nan 8.290 nan 0.000 0.411 256 C N 0.090 119.078 119.300 -0.519 0.000 2.435 256 C HA -0.171 4.289 4.460 0.000 0.000 0.279 256 C C 2.714 177.669 174.990 -0.059 0.000 1.321 256 C CA 0.432 59.317 59.018 -0.222 0.000 1.752 256 C CB -1.317 26.424 27.740 0.002 0.000 1.959 256 C HN 0.529 nan 8.230 nan 0.000 0.500 257 F N 0.854 120.707 119.950 -0.162 0.000 2.367 257 F HA 0.151 4.678 4.527 0.000 0.000 0.298 257 F C 1.867 177.614 175.800 -0.089 0.000 1.094 257 F CA 1.316 59.257 58.000 -0.099 0.000 1.409 257 F CB -0.338 38.599 39.000 -0.104 0.000 1.064 257 F HN 0.168 nan 8.300 nan 0.000 0.528 258 I N -0.902 119.602 120.570 -0.109 0.000 2.353 258 I HA -0.292 3.878 4.170 0.000 0.000 0.248 258 I C 1.547 177.516 176.117 -0.245 0.000 1.119 258 I CA 1.233 62.427 61.300 -0.177 0.000 1.417 258 I CB -0.425 37.502 38.000 -0.122 0.000 1.078 258 I HN 0.099 nan 8.210 nan 0.000 0.421 259 Y N 0.150 120.289 120.300 -0.268 0.000 2.517 259 Y HA -0.069 4.481 4.550 0.000 0.000 0.281 259 Y C 2.470 178.274 175.900 -0.161 0.000 1.125 259 Y CA 1.184 59.184 58.100 -0.167 0.000 1.283 259 Y CB -0.107 38.315 38.460 -0.064 0.000 1.042 259 Y HN 0.236 nan 8.280 nan 0.000 0.547 260 T N -6.375 108.134 114.554 -0.075 0.000 2.986 260 T HA 0.370 4.720 4.350 0.000 0.000 0.264 260 T C 1.625 176.190 174.700 -0.225 0.000 0.964 260 T CA 0.402 62.445 62.100 -0.096 0.000 0.895 260 T CB 0.236 69.096 68.868 -0.013 0.000 1.163 260 T HN 0.248 nan 8.240 nan 0.000 0.517 261 G N 1.671 110.163 108.800 -0.513 0.000 2.143 261 G HA2 -0.225 3.736 3.960 0.000 0.000 0.248 261 G HA3 -0.225 3.736 3.960 0.000 0.000 0.248 261 G C -0.194 174.544 174.900 -0.270 0.000 0.991 261 G CA 0.459 45.110 45.100 -0.749 0.000 0.689 261 G HN 0.756 nan 8.290 nan 0.000 0.522 262 K N -0.692 119.676 120.400 -0.054 0.000 2.435 262 K HA 0.795 5.115 4.320 0.000 0.000 0.251 262 K C -0.394 176.355 176.600 0.249 0.000 0.954 262 K CA -0.302 56.080 56.287 0.158 0.000 0.820 262 K CB 2.413 34.953 32.500 0.067 0.000 1.292 262 K HN 0.733 nan 8.250 nan 0.000 0.436 263 A N 2.716 125.656 122.820 0.199 0.000 2.943 263 A HA 0.364 4.684 4.320 0.000 0.000 0.327 263 A C -2.340 175.285 177.584 0.068 0.000 1.141 263 A CA -1.291 50.820 52.037 0.124 0.000 0.773 263 A CB 0.443 19.484 19.000 0.069 0.000 1.143 263 A HN 0.452 nan 8.150 nan 0.000 0.463 264 P HA -0.149 nan 4.420 nan 0.000 0.216 264 P C 0.713 178.035 177.300 0.036 0.000 1.150 264 P CA 1.329 64.458 63.100 0.048 0.000 0.843 264 P CB 0.246 31.977 31.700 0.052 0.000 0.787 265 N N -1.138 117.582 118.700 0.033 0.000 2.251 265 N HA 0.094 4.834 4.740 0.000 0.000 0.217 265 N C 1.349 176.864 175.510 0.009 0.000 1.124 265 N CA -0.107 52.957 53.050 0.024 0.000 0.843 265 N CB -0.134 38.371 38.487 0.031 0.000 1.024 265 N HN 0.178 nan 8.380 nan 0.000 0.501 266 L N 1.618 122.841 121.223 0.001 0.000 2.129 266 L HA -0.215 4.125 4.340 0.000 0.000 0.212 266 L C 1.892 178.750 176.870 -0.019 0.000 1.087 266 L CA 1.621 56.449 54.840 -0.021 0.000 0.757 266 L CB -0.137 41.903 42.059 -0.031 0.000 0.896 266 L HN 0.167 nan 8.230 nan 0.000 0.434 267 D N -0.309 120.087 120.400 -0.007 0.000 2.221 267 D HA -0.284 4.356 4.640 0.000 0.000 0.204 267 D C 1.476 177.772 176.300 -0.006 0.000 0.982 267 D CA 1.448 55.444 54.000 -0.007 0.000 0.857 267 D CB -0.248 40.553 40.800 0.001 0.000 0.934 267 D HN 0.451 nan 8.370 nan 0.000 0.475 268 K N -0.292 120.107 120.400 -0.002 0.000 2.367 268 K HA 0.209 4.529 4.320 0.000 0.000 0.194 268 K C 1.268 177.867 176.600 -0.002 0.000 1.027 268 K CA 0.154 56.442 56.287 0.001 0.000 1.075 268 K CB 0.301 32.807 32.500 0.010 0.000 0.845 268 K HN 0.313 nan 8.250 nan 0.000 0.529 269 M N -3.520 116.074 119.600 -0.011 0.000 4.050 269 M HA 0.416 4.897 4.480 0.000 0.000 0.524 269 M C 0.695 176.975 176.300 -0.035 0.000 1.863 269 M CA -0.252 55.039 55.300 -0.016 0.000 0.644 269 M CB 0.806 33.401 32.600 -0.008 0.000 1.477 269 M HN -0.128 nan 8.290 nan 0.000 0.570 270 A N 1.665 124.462 122.820 -0.039 0.000 1.978 270 A HA -0.209 4.111 4.320 0.000 0.000 0.220 270 A C 1.928 179.474 177.584 -0.064 0.000 1.170 270 A CA 2.449 54.452 52.037 -0.056 0.000 0.636 270 A CB -0.545 18.425 19.000 -0.050 0.000 0.810 270 A HN 0.807 nan 8.150 nan 0.000 0.448 271 D N -0.393 119.979 120.400 -0.048 0.000 2.123 271 D HA -0.150 4.490 4.640 0.000 0.000 0.200 271 D C 1.018 177.279 176.300 -0.066 0.000 0.976 271 D CA 1.347 55.319 54.000 -0.046 0.000 0.831 271 D CB -0.660 40.127 40.800 -0.022 0.000 0.974 271 D HN 0.374 nan 8.370 nan 0.000 0.469 272 D N 0.083 120.452 120.400 -0.052 0.000 2.137 272 D HA -0.063 4.577 4.640 0.000 0.000 0.202 272 D C 2.186 178.434 176.300 -0.088 0.000 0.970 272 D CA 0.232 54.200 54.000 -0.054 0.000 0.837 272 D CB -0.063 40.728 40.800 -0.016 0.000 0.981 272 D HN 0.111 nan 8.370 nan 0.000 0.475 273 L N 1.161 122.333 121.223 -0.086 0.000 2.191 273 L HA -0.114 4.226 4.340 0.000 0.000 0.212 273 L C 2.160 178.936 176.870 -0.155 0.000 1.103 273 L CA 0.962 55.736 54.840 -0.111 0.000 0.769 273 L CB -0.649 41.343 42.059 -0.112 0.000 0.908 273 L HN 0.007 nan 8.230 nan 0.000 0.438 274 L N -0.517 120.604 121.223 -0.170 0.000 2.017 274 L HA -0.102 4.238 4.340 0.000 0.000 0.208 274 L C 2.499 179.170 176.870 -0.333 0.000 1.073 274 L CA 2.119 56.834 54.840 -0.209 0.000 0.745 274 L CB -1.008 40.948 42.059 -0.172 0.000 0.894 274 L HN 0.194 nan 8.230 nan 0.000 0.432 275 A N -0.258 122.277 122.820 -0.475 0.000 1.883 275 A HA -0.140 4.180 4.320 0.000 0.000 0.217 275 A C 2.467 179.888 177.584 -0.272 0.000 1.186 275 A CA 2.141 53.751 52.037 -0.712 0.000 0.624 275 A CB -1.351 17.359 19.000 -0.483 0.000 0.822 275 A HN 0.631 nan 8.150 nan 0.000 0.444 276 A N -0.143 122.603 122.820 -0.123 0.000 1.858 276 A HA 0.126 4.447 4.320 0.000 0.000 0.216 276 A C 2.551 180.163 177.584 0.046 0.000 1.190 276 A CA 2.357 54.416 52.037 0.037 0.000 0.617 276 A CB -1.197 17.819 19.000 0.028 0.000 0.827 276 A HN 1.179 nan 8.150 nan 0.000 0.443 277 A N -0.166 122.610 122.820 -0.073 0.000 1.940 277 A HA -0.243 4.077 4.320 0.000 0.000 0.219 277 A C 1.834 179.378 177.584 -0.067 0.000 1.176 277 A CA 2.381 54.364 52.037 -0.090 0.000 0.631 277 A CB -0.730 18.162 19.000 -0.181 0.000 0.814 277 A HN 0.606 nan 8.150 nan 0.000 0.446 278 D N -0.834 119.507 120.400 -0.098 0.000 2.123 278 D HA -0.144 4.496 4.640 0.000 0.000 0.200 278 D C 1.985 178.231 176.300 -0.091 0.000 0.976 278 D CA 1.395 55.353 54.000 -0.070 0.000 0.831 278 D CB -0.086 40.693 40.800 -0.035 0.000 0.974 278 D HN 0.223 nan 8.370 nan 0.000 0.469 279 K N -0.515 119.807 120.400 -0.131 0.000 2.148 279 K HA -0.126 4.194 4.320 0.000 0.000 0.204 279 K C 0.865 177.118 176.600 -0.578 0.000 1.050 279 K CA 0.896 56.995 56.287 -0.313 0.000 0.942 279 K CB -0.212 32.081 32.500 -0.344 0.000 0.724 279 K HN 0.350 nan 8.250 nan 0.000 0.446 280 Y N -0.059 120.143 120.300 -0.164 0.000 2.524 280 Y HA 0.302 4.853 4.550 0.000 0.000 0.266 280 Y C 0.601 176.394 175.900 -0.177 0.000 1.180 280 Y CA 0.250 58.200 58.100 -0.250 0.000 1.244 280 Y CB 0.255 38.521 38.460 -0.323 0.000 1.125 280 Y HN 0.113 nan 8.280 nan 0.000 0.524 281 A N 0.852 123.634 122.820 -0.064 0.000 2.610 281 A HA -0.227 4.093 4.320 0.000 0.000 0.299 281 A C -0.351 177.239 177.584 0.010 0.000 1.487 281 A CA 0.599 52.616 52.037 -0.034 0.000 0.743 281 A CB -2.125 16.848 19.000 -0.044 0.000 1.070 281 A HN 0.487 nan 8.150 nan 0.000 0.439 282 L N -0.097 121.134 121.223 0.013 0.000 2.603 282 L HA 0.264 4.605 4.340 0.000 0.000 0.242 282 L C 1.437 178.296 176.870 -0.017 0.000 1.169 282 L CA -0.278 54.588 54.840 0.044 0.000 1.029 282 L CB 0.823 42.911 42.059 0.048 0.000 1.361 282 L HN 0.552 nan 8.230 nan 0.000 0.439 283 E N 1.794 121.997 120.200 0.005 0.000 2.065 283 E HA -0.282 4.068 4.350 0.000 0.000 0.201 283 E C 2.121 178.704 176.600 -0.028 0.000 1.016 283 E CA 1.911 58.304 56.400 -0.013 0.000 0.818 283 E CB 0.097 29.801 29.700 0.006 0.000 0.749 283 E HN 0.477 nan 8.360 nan 0.000 0.453 284 R N -0.496 120.019 120.500 0.025 0.000 2.096 284 R HA -0.143 4.197 4.340 0.000 0.000 0.235 284 R C 2.345 178.571 176.300 -0.122 0.000 1.127 284 R CA 1.425 57.546 56.100 0.036 0.000 0.968 284 R CB -0.414 30.002 30.300 0.193 0.000 0.861 284 R HN 0.315 nan 8.270 nan 0.000 0.440 285 L N 1.235 122.227 121.223 -0.385 0.000 2.093 285 L HA -0.078 4.262 4.340 0.000 0.000 0.208 285 L C 2.168 178.824 176.870 -0.356 0.000 1.085 285 L CA 1.850 56.243 54.840 -0.745 0.000 0.755 285 L CB -0.506 40.833 42.059 -1.200 0.000 0.904 285 L HN 0.113 nan 8.230 nan 0.000 0.435 286 K N -0.940 119.322 120.400 -0.230 0.000 2.001 286 K HA -0.175 4.145 4.320 0.000 0.000 0.214 286 K C 1.875 178.408 176.600 -0.112 0.000 1.050 286 K CA 2.315 58.514 56.287 -0.147 0.000 0.934 286 K CB -0.265 32.179 32.500 -0.094 0.000 0.718 286 K HN 0.270 nan 8.250 nan 0.000 0.443 287 V N 1.194 121.056 119.914 -0.086 0.000 2.407 287 V HA -0.252 3.868 4.120 0.000 0.000 0.248 287 V C 2.308 178.364 176.094 -0.063 0.000 1.055 287 V CA 1.832 64.098 62.300 -0.057 0.000 1.049 287 V CB -0.404 31.400 31.823 -0.033 0.000 0.662 287 V HN 0.413 nan 8.190 nan 0.000 0.455 288 M N -1.223 118.323 119.600 -0.090 0.000 2.279 288 M HA -0.200 4.280 4.480 0.000 0.000 0.264 288 M C 2.148 178.399 176.300 -0.082 0.000 1.062 288 M CA 1.538 56.791 55.300 -0.078 0.000 1.099 288 M CB -0.518 32.020 32.600 -0.103 0.000 1.394 288 M HN 0.431 nan 8.290 nan 0.000 0.426 289 C N -0.271 118.966 119.300 -0.105 0.000 2.519 289 C HA -0.020 4.440 4.460 0.000 0.000 0.281 289 C C 2.365 177.315 174.990 -0.066 0.000 1.331 289 C CA 0.321 59.284 59.018 -0.092 0.000 1.725 289 C CB -0.725 26.945 27.740 -0.117 0.000 2.079 289 C HN 0.528 nan 8.230 nan 0.000 0.496 290 E N 1.046 121.210 120.200 -0.060 0.000 2.097 290 E HA -0.276 4.074 4.350 0.000 0.000 0.196 290 E C 1.610 178.188 176.600 -0.037 0.000 1.000 290 E CA 1.609 57.984 56.400 -0.042 0.000 0.804 290 E CB -0.238 29.442 29.700 -0.033 0.000 0.740 290 E HN 0.559 nan 8.360 nan 0.000 0.454 291 D N 0.340 120.719 120.400 -0.035 0.000 2.084 291 D HA -0.139 4.501 4.640 0.000 0.000 0.194 291 D C 1.903 178.186 176.300 -0.029 0.000 0.990 291 D CA 1.633 55.617 54.000 -0.026 0.000 0.826 291 D CB -0.137 40.651 40.800 -0.021 0.000 0.971 291 D HN 0.132 nan 8.370 nan 0.000 0.453 292 A N 0.318 123.117 122.820 -0.035 0.000 1.877 292 A HA -0.082 4.239 4.320 0.000 0.000 0.216 292 A C 2.608 180.168 177.584 -0.041 0.000 1.186 292 A CA 1.172 53.189 52.037 -0.033 0.000 0.620 292 A CB -0.892 18.086 19.000 -0.036 0.000 0.822 292 A HN 0.367 nan 8.150 nan 0.000 0.443 293 L N -1.011 120.184 121.223 -0.047 0.000 2.131 293 L HA -0.219 4.121 4.340 0.000 0.000 0.210 293 L C 2.744 179.572 176.870 -0.070 0.000 1.092 293 L CA 1.136 55.942 54.840 -0.057 0.000 0.759 293 L CB -0.584 41.444 42.059 -0.052 0.000 0.903 293 L HN 0.657 nan 8.230 nan 0.000 0.435 294 C N -0.766 118.500 119.300 -0.056 0.000 2.457 294 C HA -0.091 4.370 4.460 0.000 0.000 0.278 294 C C 2.962 177.918 174.990 -0.056 0.000 1.309 294 C CA 1.091 60.075 59.018 -0.057 0.000 1.735 294 C CB -0.503 27.219 27.740 -0.030 0.000 1.992 294 C HN 0.462 nan 8.230 nan 0.000 0.493 295 S N 1.268 116.945 115.700 -0.039 0.000 2.603 295 S HA -0.020 4.450 4.470 0.000 0.000 0.229 295 S C 1.202 175.779 174.600 -0.038 0.000 0.972 295 S CA 0.697 58.882 58.200 -0.025 0.000 0.935 295 S CB -0.392 62.801 63.200 -0.012 0.000 0.769 295 S HN 0.705 nan 8.310 nan 0.000 0.536 296 N N 0.559 119.216 118.700 -0.071 0.000 2.197 296 N HA 0.236 4.977 4.740 0.000 0.000 0.201 296 N C -0.006 175.412 175.510 -0.154 0.000 1.148 296 N CA -0.053 52.948 53.050 -0.082 0.000 0.883 296 N CB 0.047 38.492 38.487 -0.069 0.000 1.012 296 N HN 0.326 nan 8.380 nan 0.000 0.507 297 L N 2.026 123.102 121.223 -0.246 0.000 2.653 297 L HA -0.095 4.245 4.340 0.000 0.000 0.288 297 L C 0.647 177.147 176.870 -0.617 0.000 1.243 297 L CA 0.515 55.032 54.840 -0.538 0.000 0.906 297 L CB 0.052 41.663 42.059 -0.746 0.000 1.154 297 L HN 0.181 nan 8.230 nan 0.000 0.498 298 S N 0.861 116.173 115.700 -0.648 0.000 2.607 298 S HA 0.351 4.821 4.470 0.000 0.000 0.273 298 S C 0.410 174.936 174.600 -0.124 0.000 1.148 298 S CA -0.975 57.088 58.200 -0.228 0.000 0.833 298 S CB 1.568 64.730 63.200 -0.063 0.000 1.130 298 S HN 0.159 nan 8.310 nan 0.000 0.470 299 V N 1.349 121.365 119.914 0.170 0.000 2.828 299 V HA -0.136 3.984 4.120 0.000 0.000 0.260 299 V C 2.092 178.229 176.094 0.072 0.000 1.101 299 V CA 2.264 64.665 62.300 0.169 0.000 1.123 299 V CB -1.385 30.484 31.823 0.077 0.000 0.704 299 V HN 0.911 nan 8.190 nan 0.000 0.493 300 E N 1.162 121.375 120.200 0.022 0.000 2.318 300 E HA -0.079 4.271 4.350 0.000 0.000 0.193 300 E C 1.584 178.172 176.600 -0.021 0.000 0.998 300 E CA 1.036 57.440 56.400 0.006 0.000 0.859 300 E CB -0.097 29.608 29.700 0.007 0.000 0.812 300 E HN 0.870 nan 8.360 nan 0.000 0.492 301 N N -0.327 118.333 118.700 -0.067 0.000 2.166 301 N HA 0.163 4.903 4.740 0.000 0.000 0.213 301 N C 1.374 176.821 175.510 -0.106 0.000 1.222 301 N CA 0.481 53.484 53.050 -0.078 0.000 0.900 301 N CB 0.066 38.500 38.487 -0.088 0.000 1.055 301 N HN 0.043 nan 8.380 nan 0.000 0.515 302 A N 0.805 123.535 122.820 -0.150 0.000 1.948 302 A HA -0.002 4.319 4.320 0.000 0.000 0.220 302 A C 2.368 179.924 177.584 -0.045 0.000 1.177 302 A CA 2.053 53.999 52.037 -0.152 0.000 0.636 302 A CB -1.097 17.842 19.000 -0.102 0.000 0.815 302 A HN 0.488 nan 8.150 nan 0.000 0.449 303 A N -0.436 122.377 122.820 -0.011 0.000 1.897 303 A HA -0.069 4.251 4.320 0.000 0.000 0.215 303 A C 1.930 179.510 177.584 -0.007 0.000 1.181 303 A CA 1.431 53.471 52.037 0.005 0.000 0.620 303 A CB -0.342 18.668 19.000 0.017 0.000 0.821 303 A HN 0.505 nan 8.150 nan 0.000 0.443 304 E N 0.392 120.582 120.200 -0.017 0.000 2.031 304 E HA -0.165 4.185 4.350 0.000 0.000 0.193 304 E C 1.998 178.588 176.600 -0.017 0.000 0.994 304 E CA 1.199 57.590 56.400 -0.015 0.000 0.800 304 E CB -0.597 29.092 29.700 -0.018 0.000 0.752 304 E HN 0.698 nan 8.360 nan 0.000 0.447 305 I N 0.991 121.540 120.570 -0.034 0.000 2.264 305 I HA -0.255 3.915 4.170 0.000 0.000 0.248 305 I C 2.507 178.612 176.117 -0.020 0.000 1.111 305 I CA 0.551 61.830 61.300 -0.035 0.000 1.382 305 I CB -0.213 37.743 38.000 -0.072 0.000 1.060 305 I HN 0.069 nan 8.210 nan 0.000 0.418 306 L N 1.146 122.358 121.223 -0.018 0.000 2.046 306 L HA -0.191 4.149 4.340 0.000 0.000 0.208 306 L C 2.277 179.143 176.870 -0.007 0.000 1.077 306 L CA 1.843 56.680 54.840 -0.006 0.000 0.747 306 L CB -0.540 41.523 42.059 0.006 0.000 0.896 306 L HN 0.136 nan 8.230 nan 0.000 0.432 307 I N -1.324 119.241 120.570 -0.009 0.000 2.208 307 I HA -0.309 3.861 4.170 0.000 0.000 0.245 307 I C 2.339 178.444 176.117 -0.021 0.000 1.097 307 I CA 1.027 62.317 61.300 -0.017 0.000 1.363 307 I CB -0.362 37.630 38.000 -0.014 0.000 1.051 307 I HN 0.286 nan 8.210 nan 0.000 0.413 308 L N 0.857 122.084 121.223 0.006 0.000 2.046 308 L HA -0.145 4.195 4.340 0.000 0.000 0.208 308 L C 2.644 179.557 176.870 0.071 0.000 1.077 308 L CA 2.083 56.958 54.840 0.059 0.000 0.747 308 L CB -0.825 41.277 42.059 0.072 0.000 0.896 308 L HN 0.192 nan 8.230 nan 0.000 0.432 309 A N -1.082 121.758 122.820 0.032 0.000 1.902 309 A HA -0.222 4.098 4.320 0.000 0.000 0.217 309 A C 2.038 179.624 177.584 0.002 0.000 1.181 309 A CA 1.909 53.962 52.037 0.026 0.000 0.623 309 A CB -0.657 18.348 19.000 0.008 0.000 0.818 309 A HN 0.476 nan 8.150 nan 0.000 0.443 310 D N 0.120 120.505 120.400 -0.024 0.000 2.084 310 D HA -0.115 4.525 4.640 0.000 0.000 0.194 310 D C 2.008 178.252 176.300 -0.094 0.000 0.990 310 D CA 1.316 55.289 54.000 -0.045 0.000 0.826 310 D CB -0.320 40.454 40.800 -0.043 0.000 0.971 310 D HN 0.448 nan 8.370 nan 0.000 0.453 311 L N 0.367 121.487 121.223 -0.170 0.000 2.079 311 L HA -0.155 4.186 4.340 0.000 0.000 0.210 311 L C 1.720 178.325 176.870 -0.441 0.000 1.081 311 L CA 1.091 55.730 54.840 -0.334 0.000 0.752 311 L CB -0.350 41.423 42.059 -0.478 0.000 0.896 311 L HN 0.153 nan 8.230 nan 0.000 0.433 312 H N -0.556 118.496 119.070 -0.031 0.000 2.505 312 H HA 0.169 4.725 4.556 0.000 0.000 0.286 312 H C 0.785 176.091 175.328 -0.036 0.000 1.072 312 H CA 0.555 56.581 56.048 -0.037 0.000 1.141 312 H CB 0.162 29.901 29.762 -0.039 0.000 1.550 312 H HN 0.309 nan 8.280 nan 0.000 0.547 313 S N 0.067 115.777 115.700 0.017 0.000 3.447 313 S HA -0.212 4.258 4.470 0.000 0.000 0.371 313 S C 0.542 175.154 174.600 0.019 0.000 0.951 313 S CA 0.292 58.496 58.200 0.007 0.000 1.269 313 S CB -2.285 60.913 63.200 -0.003 0.000 0.919 313 S HN 0.586 nan 8.310 nan 0.000 0.516 314 A N 0.972 123.807 122.820 0.026 0.000 2.923 314 A HA 0.454 4.774 4.320 0.000 0.000 0.306 314 A C 1.273 178.860 177.584 0.004 0.000 1.542 314 A CA -0.234 51.811 52.037 0.015 0.000 1.225 314 A CB 0.078 19.089 19.000 0.019 0.000 1.147 314 A HN 0.556 nan 8.150 nan 0.000 0.542 315 D N 1.069 121.469 120.400 0.001 0.000 2.160 315 D HA -0.261 4.379 4.640 0.000 0.000 0.189 315 D C 1.703 178.003 176.300 0.000 0.000 1.003 315 D CA 2.006 56.005 54.000 -0.000 0.000 0.846 315 D CB -0.044 40.755 40.800 -0.002 0.000 0.949 315 D HN 0.763 nan 8.370 nan 0.000 0.446 316 Q N -0.184 119.615 119.800 -0.002 0.000 2.084 316 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 316 Q C 2.396 178.396 176.000 -0.000 0.000 0.978 316 Q CA 0.641 56.443 55.803 -0.001 0.000 0.844 316 Q CB -0.198 28.538 28.738 -0.005 0.000 0.898 316 Q HN 0.201 nan 8.270 nan 0.000 0.426 317 L N 1.267 122.488 121.223 -0.004 0.000 2.141 317 L HA -0.147 4.193 4.340 0.000 0.000 0.209 317 L C 2.226 179.096 176.870 -0.000 0.000 1.094 317 L CA 1.759 56.595 54.840 -0.007 0.000 0.763 317 L CB -0.359 41.693 42.059 -0.013 0.000 0.908 317 L HN 0.011 nan 8.230 nan 0.000 0.437 318 K N -1.239 119.163 120.400 0.004 0.000 2.002 318 K HA -0.168 4.152 4.320 0.000 0.000 0.209 318 K C 1.894 178.506 176.600 0.020 0.000 1.048 318 K CA 2.096 58.389 56.287 0.009 0.000 0.930 318 K CB -0.316 32.187 32.500 0.006 0.000 0.714 318 K HN 0.362 nan 8.250 nan 0.000 0.438 319 T N 1.406 115.971 114.554 0.018 0.000 2.652 319 T HA -0.150 4.200 4.350 0.000 0.000 0.267 319 T C 1.819 176.544 174.700 0.043 0.000 1.039 319 T CA 1.304 63.420 62.100 0.026 0.000 1.153 319 T CB -0.231 68.647 68.868 0.017 0.000 0.863 319 T HN 0.288 nan 8.240 nan 0.000 0.428 320 Q N 0.865 120.688 119.800 0.038 0.000 2.077 320 Q HA -0.091 4.250 4.340 0.000 0.000 0.206 320 Q C 2.712 178.771 176.000 0.100 0.000 0.989 320 Q CA 1.791 57.629 55.803 0.059 0.000 0.853 320 Q CB -0.830 27.927 28.738 0.032 0.000 0.907 320 Q HN 0.594 nan 8.270 nan 0.000 0.418 321 A N 0.488 123.343 122.820 0.059 0.000 1.858 321 A HA -0.127 4.194 4.320 0.000 0.000 0.216 321 A C 2.510 180.176 177.584 0.136 0.000 1.190 321 A CA 1.661 53.737 52.037 0.064 0.000 0.617 321 A CB -0.836 18.169 19.000 0.008 0.000 0.827 321 A HN 0.199 nan 8.150 nan 0.000 0.443 322 V N 1.040 121.012 119.914 0.097 0.000 2.252 322 V HA -0.310 3.810 4.120 0.000 0.000 0.249 322 V C 2.246 178.421 176.094 0.135 0.000 1.056 322 V CA 2.463 64.822 62.300 0.099 0.000 1.022 322 V CB -0.975 30.885 31.823 0.061 0.000 0.641 322 V HN 0.538 nan 8.190 nan 0.000 0.445 323 D N -0.628 119.849 120.400 0.129 0.000 2.123 323 D HA -0.208 4.432 4.640 0.000 0.000 0.196 323 D C 1.901 178.328 176.300 0.213 0.000 0.992 323 D CA 1.487 55.567 54.000 0.132 0.000 0.833 323 D CB -0.443 40.411 40.800 0.089 0.000 0.954 323 D HN 0.490 nan 8.370 nan 0.000 0.455 324 F N 1.213 121.231 119.950 0.114 0.000 2.126 324 F HA -0.160 4.368 4.527 0.000 0.000 0.299 324 F C 2.205 178.161 175.800 0.260 0.000 1.096 324 F CA 1.127 59.245 58.000 0.195 0.000 1.255 324 F CB -0.097 38.960 39.000 0.095 0.000 0.997 324 F HN -0.137 nan 8.300 nan 0.000 0.479 325 I N 0.393 121.228 120.570 0.442 0.000 2.179 325 I HA -0.364 3.806 4.170 0.000 0.000 0.242 325 I C 2.079 178.309 176.117 0.189 0.000 1.088 325 I CA 1.346 62.830 61.300 0.306 0.000 1.357 325 I CB -0.677 37.445 38.000 0.204 0.000 1.051 325 I HN 0.187 nan 8.210 nan 0.000 0.409 326 N N 0.448 119.238 118.700 0.150 0.000 2.084 326 N HA -0.260 4.480 4.740 0.000 0.000 0.190 326 N C 1.864 177.411 175.510 0.062 0.000 1.030 326 N CA 1.468 54.572 53.050 0.089 0.000 0.849 326 N CB -0.762 37.770 38.487 0.076 0.000 1.012 326 N HN 0.374 nan 8.380 nan 0.000 0.423 327 Y N 1.291 121.564 120.300 -0.044 0.000 2.315 327 Y HA -0.181 4.370 4.550 0.000 0.000 0.288 327 Y C 1.631 177.365 175.900 -0.277 0.000 1.154 327 Y CA 1.652 59.654 58.100 -0.163 0.000 1.229 327 Y CB -0.183 38.144 38.460 -0.221 0.000 0.980 327 Y HN 0.290 nan 8.280 nan 0.000 0.540 328 H N -0.572 118.382 119.070 -0.194 0.000 2.594 328 H HA 0.405 4.961 4.556 0.000 0.000 0.279 328 H C 1.204 176.464 175.328 -0.113 0.000 1.042 328 H CA 0.128 56.047 56.048 -0.216 0.000 1.177 328 H CB -0.070 29.586 29.762 -0.176 0.000 1.524 328 H HN 0.310 nan 8.280 nan 0.000 0.537 329 A N 0.000 122.814 122.820 -0.009 0.000 2.254 329 A HA 0.000 4.320 4.320 0.000 0.000 0.244 329 A CA 0.000 52.038 52.037 0.002 0.000 0.836 329 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486