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 2bck_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFST SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DEETGKVKAH SQTDRENLRI ALRYYNQSEA GSHTLQMMFG DATA SEQUENCE cDVGSDGRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QITKRKWEAA DATA SEQUENCE HVAEQQRAYL EGTcVDGLRR YLENGKETLQ RTDPPKTHMT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEPGSGG GLNDIF 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.785 174.900 -0.192 0.000 0.946 1 G CA 0.000 45.032 45.100 -0.113 0.000 0.502 2 S N 0.030 115.591 115.700 -0.231 0.000 2.593 2 S HA 0.625 5.097 4.470 0.003 0.000 0.269 2 S C -0.332 174.005 174.600 -0.439 0.000 1.334 2 S CA -0.184 57.895 58.200 -0.202 0.000 1.015 2 S CB 0.438 63.560 63.200 -0.131 0.000 0.912 2 S HN 0.549 nan 8.310 nan 0.000 0.541 3 H N -0.378 118.690 119.070 -0.004 0.000 2.990 3 H HA 0.630 5.188 4.556 0.003 0.000 0.343 3 H C -0.875 174.471 175.328 0.030 0.000 1.270 3 H CA -0.646 55.411 56.048 0.015 0.000 1.118 3 H CB 1.855 31.628 29.762 0.018 0.000 1.861 3 H HN 0.733 nan 8.280 nan 0.000 0.544 4 S N 0.640 116.460 115.700 0.201 0.000 2.552 4 S HA 0.512 4.984 4.470 0.003 0.000 0.272 4 S C -1.028 173.673 174.600 0.169 0.000 1.150 4 S CA -0.944 57.348 58.200 0.153 0.000 0.849 4 S CB 2.529 65.792 63.200 0.105 0.000 1.113 4 S HN 0.561 nan 8.310 nan 0.000 0.458 5 M N 2.028 121.731 119.600 0.172 0.000 2.465 5 M HA 0.672 5.153 4.480 0.003 0.000 0.316 5 M C -1.547 174.803 176.300 0.084 0.000 1.121 5 M CA -0.443 54.964 55.300 0.178 0.000 0.934 5 M CB 1.596 34.346 32.600 0.249 0.000 1.692 5 M HN 0.820 nan 8.290 nan 0.000 0.444 6 R N 3.362 123.824 120.500 -0.063 0.000 2.584 6 R HA 0.399 4.741 4.340 0.003 0.000 0.276 6 R C -2.206 173.718 176.300 -0.627 0.000 1.046 6 R CA -0.547 55.340 56.100 -0.355 0.000 0.906 6 R CB 1.735 31.744 30.300 -0.485 0.000 1.215 6 R HN 0.732 nan 8.270 nan 0.000 0.449 7 Y N 1.924 121.773 120.300 -0.753 0.000 2.328 7 Y HA 0.492 5.044 4.550 0.003 0.000 0.336 7 Y C -0.353 175.080 175.900 -0.779 0.000 0.960 7 Y CA -0.594 57.072 58.100 -0.723 0.000 1.134 7 Y CB 1.531 39.387 38.460 -1.005 0.000 1.166 7 Y HN 0.368 nan 8.280 nan 0.000 0.464 8 F N 1.839 121.800 119.950 0.017 0.000 2.458 8 F HA 0.605 5.133 4.527 0.002 0.000 0.336 8 F C 0.051 175.861 175.800 0.016 0.000 1.114 8 F CA -0.810 57.202 58.000 0.020 0.000 0.987 8 F CB 1.988 41.014 39.000 0.044 0.000 1.130 8 F HN 0.348 nan 8.300 nan 0.000 0.458 9 S N 0.958 116.772 115.700 0.191 0.000 2.542 9 S HA 0.896 5.368 4.470 0.003 0.000 0.293 9 S C -0.881 173.708 174.600 -0.018 0.000 1.089 9 S CA -0.611 57.585 58.200 -0.006 0.000 0.961 9 S CB 1.995 65.300 63.200 0.174 0.000 1.062 9 S HN 0.502 nan 8.310 nan 0.000 0.483 10 T N 1.676 116.117 114.554 -0.188 0.000 2.991 10 T HA 0.606 4.958 4.350 0.003 0.000 0.303 10 T C -1.085 173.603 174.700 -0.019 0.000 1.015 10 T CA -0.593 61.481 62.100 -0.044 0.000 1.007 10 T CB 1.588 70.434 68.868 -0.036 0.000 1.034 10 T HN 0.685 nan 8.240 nan 0.000 0.446 11 S N 2.597 118.374 115.700 0.127 0.000 2.659 11 S HA 0.710 5.182 4.470 0.003 0.000 0.312 11 S C -0.787 173.905 174.600 0.154 0.000 1.114 11 S CA -0.488 57.834 58.200 0.202 0.000 1.063 11 S CB 0.509 63.895 63.200 0.310 0.000 0.996 11 S HN 0.506 nan 8.310 nan 0.000 0.478 12 V N 4.744 124.729 119.914 0.119 0.000 2.540 12 V HA 0.563 4.685 4.120 0.003 0.000 0.302 12 V C 0.218 176.369 176.094 0.094 0.000 1.035 12 V CA -0.912 61.443 62.300 0.092 0.000 0.873 12 V CB 1.900 33.751 31.823 0.047 0.000 0.992 12 V HN 0.965 nan 8.190 nan 0.000 0.428 13 S N 4.803 120.567 115.700 0.107 0.000 2.565 13 S HA 0.538 5.010 4.470 0.003 0.000 0.274 13 S C -0.048 174.592 174.600 0.066 0.000 1.309 13 S CA -0.715 57.546 58.200 0.102 0.000 1.043 13 S CB 0.765 64.054 63.200 0.149 0.000 0.939 13 S HN 0.697 nan 8.310 nan 0.000 0.504 14 R N 1.797 122.330 120.500 0.056 0.000 2.724 14 R HA 0.297 4.639 4.340 0.003 0.000 0.284 14 R C -2.894 173.426 176.300 0.035 0.000 1.481 14 R CA -1.813 54.308 56.100 0.036 0.000 1.652 14 R CB 0.587 30.904 30.300 0.029 0.000 1.175 14 R HN 0.474 nan 8.270 nan 0.000 0.613 15 P HA -0.094 nan 4.420 nan 0.000 0.257 15 P C 0.796 178.110 177.300 0.025 0.000 1.162 15 P CA 1.303 64.426 63.100 0.038 0.000 0.762 15 P CB 0.527 32.252 31.700 0.042 0.000 0.753 16 G N 3.459 112.273 108.800 0.023 0.000 2.153 16 G HA2 -0.312 3.650 3.960 0.003 0.000 0.252 16 G HA3 -0.312 3.650 3.960 0.003 0.000 0.252 16 G C 0.555 175.463 174.900 0.014 0.000 0.994 16 G CA -0.101 45.008 45.100 0.017 0.000 0.698 16 G HN 0.611 nan 8.290 nan 0.000 0.521 17 R N -0.806 119.704 120.500 0.016 0.000 2.582 17 R HA 0.485 4.827 4.340 0.003 0.000 0.453 17 R C 1.075 177.385 176.300 0.017 0.000 0.969 17 R CA 0.301 56.409 56.100 0.014 0.000 1.113 17 R CB 0.765 31.072 30.300 0.011 0.000 1.507 17 R HN 1.559 nan 8.270 nan 0.000 0.587 18 G N 1.224 110.035 108.800 0.019 0.000 2.587 18 G HA2 -0.212 3.750 3.960 0.003 0.000 0.212 18 G HA3 -0.212 3.750 3.960 0.003 0.000 0.212 18 G C -0.743 174.174 174.900 0.029 0.000 1.327 18 G CA -0.907 44.206 45.100 0.021 0.000 0.898 18 G HN 0.091 nan 8.290 nan 0.000 0.551 19 E N 1.135 121.354 120.200 0.031 0.000 2.422 19 E HA 0.333 4.685 4.350 0.003 0.000 0.260 19 E C -1.869 174.762 176.600 0.052 0.000 1.108 19 E CA -0.754 55.669 56.400 0.040 0.000 0.943 19 E CB -0.089 29.635 29.700 0.040 0.000 0.961 19 E HN 0.327 nan 8.360 nan 0.000 0.443 20 P HA 0.167 nan 4.420 nan 0.000 0.274 20 P C -0.349 177.013 177.300 0.103 0.000 1.246 20 P CA -0.186 62.966 63.100 0.086 0.000 0.795 20 P CB 0.564 32.328 31.700 0.106 0.000 1.006 21 R N 1.333 121.896 120.500 0.105 0.000 2.265 21 R HA 0.455 4.797 4.340 0.003 0.000 0.319 21 R C -1.352 175.055 176.300 0.179 0.000 1.006 21 R CA -0.571 55.595 56.100 0.109 0.000 0.880 21 R CB 0.096 30.429 30.300 0.055 0.000 1.077 21 R HN 0.392 nan 8.270 nan 0.000 0.454 22 F N 6.724 126.702 119.950 0.047 0.000 2.426 22 F HA 0.466 4.995 4.527 0.003 0.000 0.348 22 F C -1.040 174.814 175.800 0.090 0.000 1.124 22 F CA -0.919 57.127 58.000 0.077 0.000 1.008 22 F CB 0.882 39.950 39.000 0.112 0.000 1.139 22 F HN 0.285 nan 8.300 nan 0.000 0.452 23 I N 6.157 126.434 120.570 -0.488 0.000 2.410 23 I HA 0.520 4.691 4.170 0.003 0.000 0.286 23 I C -0.432 175.364 176.117 -0.535 0.000 1.009 23 I CA -0.718 60.366 61.300 -0.361 0.000 1.111 23 I CB 0.984 38.878 38.000 -0.177 0.000 1.262 23 I HN 0.707 nan 8.210 nan 0.000 0.443 24 A N 6.611 129.244 122.820 -0.312 0.000 2.343 24 A HA 0.859 5.181 4.320 0.003 0.000 0.316 24 A C -0.912 176.706 177.584 0.057 0.000 1.104 24 A CA -0.514 51.452 52.037 -0.118 0.000 0.768 24 A CB 1.754 20.800 19.000 0.076 0.000 1.213 24 A HN 0.413 nan 8.150 nan 0.000 0.456 25 V N 1.056 121.026 119.914 0.094 0.000 2.876 25 V HA 0.820 4.942 4.120 0.003 0.000 0.312 25 V C 0.448 176.538 176.094 -0.007 0.000 1.085 25 V CA -0.102 62.212 62.300 0.024 0.000 0.945 25 V CB 2.448 34.296 31.823 0.041 0.000 1.017 25 V HN 1.292 nan 8.190 nan 0.000 0.428 26 G N 2.216 110.795 108.800 -0.368 0.000 2.590 26 G HA2 0.695 4.656 3.960 0.003 0.000 0.310 26 G HA3 0.695 4.656 3.960 0.003 0.000 0.310 26 G C -1.899 172.538 174.900 -0.772 0.000 1.347 26 G CA -0.288 44.344 45.100 -0.779 0.000 0.963 26 G HN 0.431 nan 8.290 nan 0.000 0.494 27 Y N 0.474 120.657 120.300 -0.195 0.000 2.524 27 Y HA 0.593 5.146 4.550 0.004 0.000 0.344 27 Y C -0.058 176.078 175.900 0.393 0.000 1.012 27 Y CA -0.935 57.302 58.100 0.228 0.000 1.068 27 Y CB 2.962 41.562 38.460 0.234 0.000 1.249 27 Y HN 0.342 nan 8.280 nan 0.000 0.468 28 V N 3.359 123.631 119.914 0.598 0.000 2.349 28 V HA 0.310 4.432 4.120 0.003 0.000 0.284 28 V C -0.548 175.766 176.094 0.367 0.000 1.014 28 V CA -0.819 61.687 62.300 0.343 0.000 0.826 28 V CB 0.515 32.423 31.823 0.142 0.000 1.009 28 V HN 0.968 nan 8.190 nan 0.000 0.431 29 D N 3.433 124.005 120.400 0.287 0.000 3.639 29 D HA -0.219 4.423 4.640 0.003 0.000 0.162 29 D C 0.490 176.944 176.300 0.258 0.000 1.054 29 D CA 1.627 55.764 54.000 0.229 0.000 1.085 29 D CB -0.365 40.594 40.800 0.264 0.000 0.547 29 D HN 0.662 nan 8.370 nan 0.000 0.595 30 D N 0.293 120.861 120.400 0.281 0.000 2.358 30 D HA 0.158 4.799 4.640 0.003 0.000 0.224 30 D C -0.223 176.492 176.300 0.692 0.000 1.123 30 D CA 0.479 54.690 54.000 0.352 0.000 0.833 30 D CB 0.058 40.927 40.800 0.116 0.000 0.946 30 D HN 0.049 nan 8.370 nan 0.000 0.505 31 T N 1.009 115.978 114.554 0.692 0.000 2.772 31 T HA 0.175 4.527 4.350 0.003 0.000 0.288 31 T C -0.034 174.972 174.700 0.511 0.000 0.994 31 T CA -0.573 61.884 62.100 0.595 0.000 0.951 31 T CB 2.095 71.275 68.868 0.519 0.000 0.933 31 T HN -0.026 nan 8.240 nan 0.000 0.447 32 Q N 2.874 122.806 119.800 0.221 0.000 2.314 32 Q HA 0.302 4.644 4.340 0.003 0.000 0.258 32 Q C -0.167 175.824 176.000 -0.015 0.000 0.954 32 Q CA -0.179 55.465 55.803 -0.265 0.000 0.890 32 Q CB 0.330 28.758 28.738 -0.515 0.000 1.210 32 Q HN 0.846 nan 8.270 nan 0.000 0.410 33 F N 2.438 122.256 119.950 -0.219 0.000 2.817 33 F HA 0.359 4.888 4.527 0.003 0.000 0.333 33 F C -0.598 175.094 175.800 -0.181 0.000 1.085 33 F CA -0.446 57.381 58.000 -0.289 0.000 1.170 33 F CB 0.512 39.253 39.000 -0.433 0.000 1.066 33 F HN 0.222 nan 8.300 nan 0.000 0.564 34 V N -0.132 119.445 119.914 -0.562 0.000 3.258 34 V HA 0.825 4.947 4.120 0.003 0.000 0.299 34 V C -1.011 174.973 176.094 -0.184 0.000 1.376 34 V CA -1.175 60.982 62.300 -0.238 0.000 1.063 34 V CB 1.915 33.656 31.823 -0.138 0.000 1.103 34 V HN 0.588 nan 8.190 nan 0.000 0.451 35 R N 0.816 121.321 120.500 0.009 0.000 2.728 35 R HA 0.845 5.187 4.340 0.003 0.000 0.274 35 R C -2.331 174.091 176.300 0.203 0.000 1.030 35 R CA -0.751 55.375 56.100 0.044 0.000 0.876 35 R CB 1.944 32.225 30.300 -0.031 0.000 1.259 35 R HN 1.092 nan 8.270 nan 0.000 0.468 36 F N 1.076 121.043 119.950 0.028 0.000 2.604 36 F HA 0.391 4.920 4.527 0.003 0.000 0.316 36 F C -1.892 173.939 175.800 0.051 0.000 1.136 36 F CA -0.541 57.507 58.000 0.080 0.000 0.989 36 F CB 2.337 41.447 39.000 0.183 0.000 1.258 36 F HN 0.683 nan 8.300 nan 0.000 0.451 37 D N 2.946 122.888 120.400 -0.763 0.000 2.549 37 D HA 0.193 4.835 4.640 0.003 0.000 0.251 37 D C 0.591 176.494 176.300 -0.663 0.000 1.153 37 D CA 0.065 53.772 54.000 -0.487 0.000 0.861 37 D CB 2.181 42.817 40.800 -0.274 0.000 1.207 37 D HN 0.555 nan 8.370 nan 0.000 0.543 38 S N 2.676 118.211 115.700 -0.275 0.000 2.419 38 S HA -0.155 4.317 4.470 0.003 0.000 0.233 38 S C 0.842 175.397 174.600 -0.074 0.000 1.016 38 S CA 0.891 59.051 58.200 -0.067 0.000 0.974 38 S CB 0.094 63.413 63.200 0.199 0.000 0.786 38 S HN 0.381 nan 8.310 nan 0.000 0.492 39 D N 1.960 122.309 120.400 -0.085 0.000 2.339 39 D HA 0.445 5.086 4.640 0.003 0.000 0.217 39 D C 0.762 177.009 176.300 -0.088 0.000 1.050 39 D CA 0.472 54.436 54.000 -0.059 0.000 0.856 39 D CB 0.086 40.864 40.800 -0.036 0.000 0.922 39 D HN 0.602 nan 8.370 nan 0.000 0.518 40 A N 0.526 123.255 122.820 -0.152 0.000 2.425 40 A HA 0.471 4.793 4.320 0.003 0.000 0.242 40 A C 1.644 179.167 177.584 -0.103 0.000 1.077 40 A CA 0.338 52.288 52.037 -0.145 0.000 0.781 40 A CB 0.535 19.405 19.000 -0.217 0.000 1.020 40 A HN 0.150 nan 8.150 nan 0.000 0.494 41 A N 1.482 124.256 122.820 -0.077 0.000 1.845 41 A HA -0.102 4.220 4.320 0.003 0.000 0.215 41 A C 2.544 180.104 177.584 -0.040 0.000 1.195 41 A CA 2.669 54.676 52.037 -0.050 0.000 0.616 41 A CB -1.474 17.500 19.000 -0.044 0.000 0.832 41 A HN 1.809 nan 8.150 nan 0.000 0.443 42 S N -1.695 113.977 115.700 -0.047 0.000 2.374 42 S HA -0.268 4.204 4.470 0.003 0.000 0.227 42 S C 1.159 175.766 174.600 0.012 0.000 1.037 42 S CA 1.920 60.106 58.200 -0.023 0.000 1.024 42 S CB -0.391 62.787 63.200 -0.036 0.000 0.861 42 S HN 0.892 nan 8.310 nan 0.000 0.456 43 Q N 0.216 120.010 119.800 -0.010 0.000 2.502 43 Q HA -0.144 4.198 4.340 0.003 0.000 0.273 43 Q C -0.436 175.729 176.000 0.275 0.000 1.127 43 Q CA 0.934 56.778 55.803 0.067 0.000 0.952 43 Q CB -1.614 27.173 28.738 0.083 0.000 1.333 43 Q HN 0.840 nan 8.270 nan 0.000 0.494 44 R N -0.854 119.802 120.500 0.260 0.000 2.774 44 R HA 0.564 4.906 4.340 0.003 0.000 0.272 44 R C -0.508 176.046 176.300 0.425 0.000 1.000 44 R CA -1.260 55.058 56.100 0.363 0.000 0.906 44 R CB 0.763 31.173 30.300 0.184 0.000 1.227 44 R HN 0.212 nan 8.270 nan 0.000 0.468 45 M N 1.496 121.380 119.600 0.473 0.000 2.252 45 M HA 0.049 4.531 4.480 0.003 0.000 0.321 45 M C -0.605 175.862 176.300 0.277 0.000 1.070 45 M CA 1.373 56.967 55.300 0.489 0.000 1.143 45 M CB 0.349 33.245 32.600 0.495 0.000 1.498 45 M HN 0.445 nan 8.290 nan 0.000 0.445 46 E N 4.142 124.461 120.200 0.197 0.000 2.367 46 E HA 0.527 4.879 4.350 0.003 0.000 0.273 46 E C -2.623 173.976 176.600 -0.001 0.000 0.903 46 E CA -2.028 54.311 56.400 -0.102 0.000 0.764 46 E CB 1.927 31.566 29.700 -0.103 0.000 1.252 46 E HN 0.432 nan 8.360 nan 0.000 0.446 47 P HA 0.274 nan 4.420 nan 0.000 0.290 47 P C -0.425 176.838 177.300 -0.060 0.000 1.276 47 P CA -0.528 62.596 63.100 0.041 0.000 0.808 47 P CB 1.018 32.715 31.700 -0.006 0.000 0.966 48 R N 1.266 121.723 120.500 -0.073 0.000 2.596 48 R HA 0.575 4.917 4.340 0.003 0.000 0.369 48 R C -0.050 176.175 176.300 -0.125 0.000 1.042 48 R CA -0.348 55.689 56.100 -0.105 0.000 1.120 48 R CB 0.661 30.887 30.300 -0.124 0.000 1.353 48 R HN 0.554 nan 8.270 nan 0.000 0.564 49 A N 0.617 123.317 122.820 -0.201 0.000 2.520 49 A HA 0.607 4.929 4.320 0.003 0.000 0.298 49 A C -2.327 175.034 177.584 -0.373 0.000 1.051 49 A CA -1.143 50.708 52.037 -0.310 0.000 0.690 49 A CB 1.960 20.634 19.000 -0.543 0.000 1.281 49 A HN -0.170 nan 8.150 nan 0.000 0.402 50 P HA -0.128 nan 4.420 nan 0.000 0.215 50 P C 1.399 178.640 177.300 -0.099 0.000 1.153 50 P CA 1.682 64.718 63.100 -0.107 0.000 0.853 50 P CB -0.082 31.628 31.700 0.016 0.000 0.788 51 W N -1.001 120.319 121.300 0.034 0.000 2.721 51 W HA 0.072 4.734 4.660 0.003 0.000 0.245 51 W C 0.956 177.496 176.519 0.034 0.000 1.276 51 W CA -0.013 57.346 57.345 0.023 0.000 1.342 51 W CB -1.215 28.243 29.460 -0.002 0.000 1.135 51 W HN -0.061 nan 8.180 nan 0.000 0.654 52 I N 1.501 121.797 120.570 -0.456 0.000 3.793 52 I HA -0.023 4.149 4.170 0.003 0.000 0.315 52 I C 2.175 178.333 176.117 0.067 0.000 1.275 52 I CA 0.515 61.665 61.300 -0.251 0.000 1.214 52 I CB -0.221 37.538 38.000 -0.401 0.000 1.018 52 I HN -0.233 nan 8.210 nan 0.000 0.439 53 E N 1.124 121.363 120.200 0.064 0.000 2.031 53 E HA -0.227 4.125 4.350 0.003 0.000 0.193 53 E C 1.141 177.850 176.600 0.182 0.000 0.994 53 E CA 0.892 57.381 56.400 0.148 0.000 0.800 53 E CB -0.621 29.117 29.700 0.064 0.000 0.752 53 E HN 0.706 nan 8.360 nan 0.000 0.447 54 Q N 2.083 121.956 119.800 0.122 0.000 2.667 54 Q HA -0.007 4.335 4.340 0.003 0.000 0.185 54 Q C -0.535 175.509 176.000 0.073 0.000 1.117 54 Q CA 0.585 56.450 55.803 0.103 0.000 0.937 54 Q CB -0.351 28.442 28.738 0.092 0.000 1.710 54 Q HN -0.060 nan 8.270 nan 0.000 0.447 55 E N 0.995 121.266 120.200 0.118 0.000 2.256 55 E HA 0.362 4.713 4.350 0.003 0.000 0.268 55 E C -0.211 176.482 176.600 0.155 0.000 0.877 55 E CA -0.646 55.759 56.400 0.009 0.000 0.757 55 E CB 1.904 31.418 29.700 -0.311 0.000 1.183 55 E HN 0.516 nan 8.360 nan 0.000 0.418 56 G N 2.385 111.245 108.800 0.099 0.000 2.614 56 G HA2 0.149 4.111 3.960 0.003 0.000 0.239 56 G HA3 0.149 4.111 3.960 0.003 0.000 0.239 56 G C -1.610 173.436 174.900 0.242 0.000 1.240 56 G CA -0.831 44.362 45.100 0.154 0.000 0.842 56 G HN 0.262 nan 8.290 nan 0.000 0.584 57 P HA -0.050 nan 4.420 nan 0.000 0.223 57 P C 1.363 178.803 177.300 0.233 0.000 1.144 57 P CA 1.042 64.321 63.100 0.298 0.000 0.783 57 P CB 0.268 32.084 31.700 0.194 0.000 0.771 58 E N -1.829 118.467 120.200 0.160 0.000 2.150 58 E HA -0.206 4.146 4.350 0.003 0.000 0.193 58 E C 1.798 178.455 176.600 0.094 0.000 0.985 58 E CA 0.779 57.246 56.400 0.111 0.000 0.814 58 E CB -0.549 29.203 29.700 0.086 0.000 0.752 58 E HN 0.332 nan 8.360 nan 0.000 0.466 59 Y N 0.280 120.533 120.300 -0.079 0.000 2.109 59 Y HA -0.242 4.310 4.550 0.003 0.000 0.285 59 Y C 1.702 177.461 175.900 -0.235 0.000 1.131 59 Y CA 1.693 59.656 58.100 -0.228 0.000 1.121 59 Y CB -0.503 37.687 38.460 -0.450 0.000 0.987 59 Y HN 0.021 nan 8.280 nan 0.000 0.495 60 W N 0.981 122.415 121.300 0.225 0.000 2.364 60 W HA -0.211 4.451 4.660 0.003 0.000 0.281 60 W C 2.085 178.619 176.519 0.025 0.000 1.219 60 W CA 1.071 58.482 57.345 0.111 0.000 1.220 60 W CB -0.284 29.273 29.460 0.162 0.000 1.127 60 W HN 0.134 nan 8.180 nan 0.000 0.556 61 D N 0.075 120.580 120.400 0.176 0.000 2.103 61 D HA -0.130 4.512 4.640 0.003 0.000 0.199 61 D C 1.826 178.134 176.300 0.014 0.000 0.978 61 D CA 1.392 55.451 54.000 0.099 0.000 0.829 61 D CB -0.455 40.397 40.800 0.086 0.000 0.981 61 D HN 0.283 nan 8.370 nan 0.000 0.464 62 E N 0.662 120.836 120.200 -0.043 0.000 2.031 62 E HA -0.148 4.204 4.350 0.003 0.000 0.193 62 E C 2.044 178.563 176.600 -0.136 0.000 0.994 62 E CA 0.747 57.095 56.400 -0.086 0.000 0.800 62 E CB 0.091 29.732 29.700 -0.098 0.000 0.752 62 E HN 0.201 nan 8.360 nan 0.000 0.447 63 E N 0.344 120.400 120.200 -0.240 0.000 2.058 63 E HA -0.155 4.197 4.350 0.003 0.000 0.194 63 E C 2.291 178.825 176.600 -0.111 0.000 0.997 63 E CA 1.361 57.618 56.400 -0.238 0.000 0.801 63 E CB -0.593 28.849 29.700 -0.430 0.000 0.746 63 E HN 0.235 nan 8.360 nan 0.000 0.450 64 T N 0.580 115.119 114.554 -0.025 0.000 2.720 64 T HA -0.134 4.218 4.350 0.003 0.000 0.268 64 T C 1.891 176.519 174.700 -0.121 0.000 1.037 64 T CA 1.535 63.619 62.100 -0.027 0.000 1.144 64 T CB -0.593 68.332 68.868 0.097 0.000 0.864 64 T HN 0.399 nan 8.240 nan 0.000 0.444 65 G N 1.442 110.194 108.800 -0.080 0.000 2.418 65 G HA2 -0.190 3.772 3.960 0.003 0.000 0.217 65 G HA3 -0.190 3.772 3.960 0.003 0.000 0.217 65 G C 1.632 176.458 174.900 -0.123 0.000 1.158 65 G CA 0.694 45.740 45.100 -0.088 0.000 0.771 65 G HN 0.429 nan 8.290 nan 0.000 0.545 66 K N -0.361 119.961 120.400 -0.129 0.000 2.025 66 K HA 0.056 4.378 4.320 0.003 0.000 0.207 66 K C 2.498 179.013 176.600 -0.142 0.000 1.049 66 K CA 1.003 57.208 56.287 -0.135 0.000 0.933 66 K CB -0.440 31.978 32.500 -0.137 0.000 0.714 66 K HN 0.165 nan 8.250 nan 0.000 0.438 67 V N 1.727 121.536 119.914 -0.176 0.000 2.453 67 V HA -0.198 3.924 4.120 0.003 0.000 0.247 67 V C 2.144 177.989 176.094 -0.414 0.000 1.048 67 V CA 1.649 63.840 62.300 -0.182 0.000 1.049 67 V CB -0.169 31.537 31.823 -0.195 0.000 0.672 67 V HN 0.242 nan 8.190 nan 0.000 0.457 68 K N -0.311 119.778 120.400 -0.517 0.000 2.209 68 K HA -0.078 4.244 4.320 0.003 0.000 0.204 68 K C 1.966 178.395 176.600 -0.285 0.000 1.048 68 K CA 1.356 57.364 56.287 -0.466 0.000 0.940 68 K CB -0.232 32.098 32.500 -0.283 0.000 0.729 68 K HN 0.566 nan 8.250 nan 0.000 0.451 69 A N -0.158 122.532 122.820 -0.216 0.000 1.930 69 A HA -0.150 4.172 4.320 0.003 0.000 0.215 69 A C 1.920 179.420 177.584 -0.141 0.000 1.176 69 A CA 1.142 53.091 52.037 -0.147 0.000 0.632 69 A CB -0.710 18.224 19.000 -0.109 0.000 0.819 69 A HN 0.529 nan 8.150 nan 0.000 0.445 70 H N 0.016 118.914 119.070 -0.286 0.000 2.491 70 H HA -0.067 4.491 4.556 0.003 0.000 0.290 70 H C 1.935 176.921 175.328 -0.569 0.000 1.050 70 H CA 1.129 57.010 56.048 -0.278 0.000 1.309 70 H CB 0.325 30.021 29.762 -0.111 0.000 1.392 70 H HN 0.499 nan 8.280 nan 0.000 0.554 71 S N 0.751 115.882 115.700 -0.947 0.000 2.345 71 S HA -0.154 4.318 4.470 0.003 0.000 0.220 71 S C 2.072 176.406 174.600 -0.444 0.000 1.031 71 S CA 0.971 58.500 58.200 -1.119 0.000 0.996 71 S CB -0.150 62.660 63.200 -0.651 0.000 0.882 71 S HN 0.486 nan 8.310 nan 0.000 0.445 72 Q N 0.787 120.430 119.800 -0.262 0.000 2.030 72 Q HA -0.133 4.209 4.340 0.003 0.000 0.204 72 Q C 2.595 178.547 176.000 -0.081 0.000 0.986 72 Q CA 1.909 57.636 55.803 -0.126 0.000 0.843 72 Q CB -1.410 27.272 28.738 -0.093 0.000 0.904 72 Q HN 0.620 nan 8.270 nan 0.000 0.420 73 T N 0.817 115.335 114.554 -0.059 0.000 2.720 73 T HA -0.162 4.190 4.350 0.003 0.000 0.268 73 T C 1.092 175.826 174.700 0.057 0.000 1.037 73 T CA 1.758 63.869 62.100 0.018 0.000 1.144 73 T CB -0.088 68.822 68.868 0.071 0.000 0.864 73 T HN 0.103 nan 8.240 nan 0.000 0.444 74 D N 0.123 120.554 120.400 0.051 0.000 2.224 74 D HA 0.038 4.680 4.640 0.003 0.000 0.205 74 D C 2.250 178.591 176.300 0.068 0.000 0.965 74 D CA 0.524 54.596 54.000 0.121 0.000 0.852 74 D CB -0.355 40.552 40.800 0.177 0.000 0.947 74 D HN 0.434 nan 8.370 nan 0.000 0.494 75 R N 0.764 121.270 120.500 0.011 0.000 2.081 75 R HA -0.171 4.171 4.340 0.003 0.000 0.235 75 R C 1.921 178.223 176.300 0.003 0.000 1.131 75 R CA 1.378 57.490 56.100 0.020 0.000 0.960 75 R CB 0.019 30.317 30.300 -0.003 0.000 0.856 75 R HN -0.020 nan 8.270 nan 0.000 0.436 76 E N 0.656 120.847 120.200 -0.015 0.000 2.077 76 E HA -0.182 4.170 4.350 0.003 0.000 0.193 76 E C 1.597 178.159 176.600 -0.064 0.000 0.989 76 E CA 1.757 58.136 56.400 -0.037 0.000 0.800 76 E CB -0.098 29.582 29.700 -0.032 0.000 0.746 76 E HN 0.346 nan 8.360 nan 0.000 0.452 77 N N 0.254 118.925 118.700 -0.048 0.000 2.043 77 N HA -0.167 4.575 4.740 0.003 0.000 0.193 77 N C 1.967 177.385 175.510 -0.155 0.000 1.037 77 N CA 1.334 54.317 53.050 -0.111 0.000 0.851 77 N CB -0.533 37.910 38.487 -0.074 0.000 1.027 77 N HN 0.212 nan 8.380 nan 0.000 0.422 78 L N 1.014 122.204 121.223 -0.054 0.000 2.010 78 L HA -0.256 4.086 4.340 0.003 0.000 0.219 78 L C 2.518 179.329 176.870 -0.098 0.000 1.077 78 L CA 1.398 56.228 54.840 -0.017 0.000 0.773 78 L CB -0.426 41.685 42.059 0.087 0.000 0.892 78 L HN 0.149 nan 8.230 nan 0.000 0.436 79 R N 0.145 120.591 120.500 -0.090 0.000 2.096 79 R HA -0.167 4.175 4.340 0.003 0.000 0.240 79 R C 2.136 178.311 176.300 -0.209 0.000 1.139 79 R CA 1.753 57.784 56.100 -0.115 0.000 0.952 79 R CB -1.036 29.208 30.300 -0.093 0.000 0.854 79 R HN 0.448 nan 8.270 nan 0.000 0.436 80 I N 0.597 120.991 120.570 -0.293 0.000 2.179 80 I HA -0.253 3.919 4.170 0.003 0.000 0.242 80 I C 2.558 178.286 176.117 -0.649 0.000 1.088 80 I CA 1.430 62.425 61.300 -0.508 0.000 1.357 80 I CB -0.583 37.087 38.000 -0.550 0.000 1.051 80 I HN 0.102 nan 8.210 nan 0.000 0.409 81 A N 1.119 123.623 122.820 -0.526 0.000 1.948 81 A HA -0.189 4.133 4.320 0.003 0.000 0.220 81 A C 2.331 179.798 177.584 -0.195 0.000 1.177 81 A CA 1.527 53.282 52.037 -0.470 0.000 0.636 81 A CB -0.907 17.573 19.000 -0.866 0.000 0.815 81 A HN 0.409 nan 8.150 nan 0.000 0.449 82 L N -0.985 120.132 121.223 -0.177 0.000 2.042 82 L HA -0.224 4.118 4.340 0.003 0.000 0.210 82 L C 2.925 179.760 176.870 -0.058 0.000 1.076 82 L CA 1.404 56.194 54.840 -0.083 0.000 0.749 82 L CB -0.597 41.410 42.059 -0.087 0.000 0.893 82 L HN 0.380 nan 8.230 nan 0.000 0.432 83 R N -0.574 119.840 120.500 -0.144 0.000 2.062 83 R HA -0.157 4.185 4.340 0.003 0.000 0.231 83 R C 2.252 178.523 176.300 -0.048 0.000 1.136 83 R CA 1.376 57.406 56.100 -0.116 0.000 0.948 83 R CB -1.022 29.160 30.300 -0.196 0.000 0.845 83 R HN 0.282 nan 8.270 nan 0.000 0.430 84 Y N 0.312 120.485 120.300 -0.213 0.000 2.114 84 Y HA -0.216 4.336 4.550 0.004 0.000 0.282 84 Y C 2.083 177.787 175.900 -0.325 0.000 1.165 84 Y CA 1.013 58.907 58.100 -0.344 0.000 1.148 84 Y CB -0.957 37.137 38.460 -0.610 0.000 0.972 84 Y HN 0.076 nan 8.280 nan 0.000 0.504 85 Y N -0.407 119.970 120.300 0.129 0.000 2.466 85 Y HA 0.100 4.652 4.550 0.002 0.000 0.272 85 Y C 0.970 176.907 175.900 0.061 0.000 1.169 85 Y CA -0.011 58.144 58.100 0.093 0.000 1.285 85 Y CB -0.887 37.645 38.460 0.121 0.000 1.078 85 Y HN 0.231 nan 8.280 nan 0.000 0.523 86 N N 1.292 120.079 118.700 0.145 0.000 2.725 86 N HA -0.241 4.501 4.740 0.003 0.000 0.251 86 N C -0.796 174.775 175.510 0.102 0.000 1.031 86 N CA -0.002 53.104 53.050 0.094 0.000 0.720 86 N CB -0.508 38.030 38.487 0.084 0.000 0.930 86 N HN 0.493 nan 8.380 nan 0.000 0.543 87 Q N 0.187 120.046 119.800 0.098 0.000 2.226 87 Q HA 0.384 4.726 4.340 0.003 0.000 0.256 87 Q C -0.127 175.911 176.000 0.064 0.000 0.962 87 Q CA -0.649 55.207 55.803 0.088 0.000 0.887 87 Q CB 1.753 30.521 28.738 0.049 0.000 1.282 87 Q HN 0.263 nan 8.270 nan 0.000 0.449 88 S N 0.549 116.306 115.700 0.094 0.000 2.564 88 S HA -0.027 4.445 4.470 0.003 0.000 0.278 88 S C 0.938 175.600 174.600 0.103 0.000 1.333 88 S CA -0.257 57.994 58.200 0.084 0.000 1.048 88 S CB 0.497 63.746 63.200 0.082 0.000 0.900 88 S HN 0.718 nan 8.310 nan 0.000 0.505 89 E N 3.472 123.714 120.200 0.070 0.000 2.418 89 E HA 0.030 4.382 4.350 0.003 0.000 0.197 89 E C 1.337 177.989 176.600 0.088 0.000 1.026 89 E CA 0.799 57.244 56.400 0.074 0.000 0.862 89 E CB -0.195 29.530 29.700 0.042 0.000 0.799 89 E HN 0.613 nan 8.360 nan 0.000 0.518 90 A N 1.459 124.325 122.820 0.077 0.000 2.252 90 A HA 0.248 4.570 4.320 0.003 0.000 0.207 90 A C 1.012 178.634 177.584 0.064 0.000 1.194 90 A CA 0.444 52.517 52.037 0.060 0.000 0.809 90 A CB -0.174 18.851 19.000 0.043 0.000 0.814 90 A HN 0.289 nan 8.150 nan 0.000 0.482 91 G N -1.138 107.731 108.800 0.115 0.000 2.453 91 G HA2 0.454 4.416 3.960 0.003 0.000 0.323 91 G HA3 0.454 4.416 3.960 0.003 0.000 0.323 91 G C -0.421 174.505 174.900 0.043 0.000 1.198 91 G CA -0.109 45.029 45.100 0.064 0.000 0.959 91 G HN 0.157 nan 8.290 nan 0.000 0.482 92 S N -0.006 115.599 115.700 -0.158 0.000 2.562 92 S HA 0.618 5.090 4.470 0.003 0.000 0.275 92 S C -0.580 173.752 174.600 -0.446 0.000 1.281 92 S CA -0.459 57.657 58.200 -0.139 0.000 1.045 92 S CB 0.359 63.497 63.200 -0.104 0.000 0.962 92 S HN 0.610 nan 8.310 nan 0.000 0.503 93 H N 0.596 119.665 119.070 -0.002 0.000 2.961 93 H HA 0.482 5.040 4.556 0.003 0.000 0.371 93 H C -0.642 174.675 175.328 -0.018 0.000 1.190 93 H CA -0.573 55.441 56.048 -0.056 0.000 1.138 93 H CB 1.923 31.687 29.762 0.004 0.000 1.816 93 H HN 0.512 nan 8.280 nan 0.000 0.551 94 T N 2.025 116.588 114.554 0.016 0.000 2.885 94 T HA 0.487 4.839 4.350 0.003 0.000 0.285 94 T C -1.133 173.664 174.700 0.163 0.000 1.019 94 T CA -0.647 61.494 62.100 0.068 0.000 1.010 94 T CB 1.173 70.047 68.868 0.009 0.000 1.022 94 T HN 0.251 nan 8.240 nan 0.000 0.466 95 L N 3.252 124.618 121.223 0.238 0.000 2.406 95 L HA 0.471 4.813 4.340 0.003 0.000 0.270 95 L C -0.903 176.144 176.870 0.295 0.000 0.982 95 L CA -0.185 54.858 54.840 0.340 0.000 0.843 95 L CB 1.551 43.831 42.059 0.368 0.000 1.225 95 L HN 0.606 nan 8.230 nan 0.000 0.412 96 Q N 4.806 124.781 119.800 0.291 0.000 2.309 96 Q HA 0.699 5.041 4.340 0.003 0.000 0.264 96 Q C -1.032 175.091 176.000 0.204 0.000 1.008 96 Q CA -0.460 55.476 55.803 0.222 0.000 0.853 96 Q CB 2.967 31.807 28.738 0.171 0.000 1.314 96 Q HN 0.706 nan 8.270 nan 0.000 0.448 97 M N 2.828 122.501 119.600 0.121 0.000 2.550 97 M HA 0.627 5.109 4.480 0.003 0.000 0.292 97 M C -2.004 174.342 176.300 0.076 0.000 1.221 97 M CA -0.762 54.498 55.300 -0.066 0.000 0.873 97 M CB 2.325 34.762 32.600 -0.271 0.000 1.727 97 M HN 0.668 nan 8.290 nan 0.000 0.459 98 M N 5.404 125.027 119.600 0.038 0.000 2.238 98 M HA 0.448 4.930 4.480 0.003 0.000 0.278 98 M C -2.427 173.926 176.300 0.087 0.000 1.040 98 M CA -0.239 55.069 55.300 0.013 0.000 0.969 98 M CB 1.565 34.237 32.600 0.120 0.000 1.694 98 M HN 0.766 nan 8.290 nan 0.000 0.472 99 F N 1.992 121.930 119.950 -0.020 0.000 2.613 99 F HA 1.022 5.550 4.527 0.003 0.000 0.314 99 F C -0.250 175.684 175.800 0.225 0.000 1.075 99 F CA -0.267 57.819 58.000 0.143 0.000 0.945 99 F CB 1.760 40.847 39.000 0.146 0.000 1.310 99 F HN 0.810 nan 8.300 nan 0.000 0.467 100 G N -0.503 108.645 108.800 0.581 0.000 2.341 100 G HA2 0.473 4.435 3.960 0.003 0.000 0.293 100 G HA3 0.473 4.435 3.960 0.003 0.000 0.293 100 G C -1.709 173.491 174.900 0.499 0.000 1.298 100 G CA -0.406 44.978 45.100 0.472 0.000 0.868 100 G HN 1.718 nan 8.290 nan 0.000 0.540 101 c N -1.327 117.499 118.600 0.378 0.000 3.213 101 c HA 0.992 5.564 4.570 0.003 0.000 0.319 101 c C -1.189 173.019 174.090 0.197 0.000 1.386 101 c CA -1.044 55.469 56.329 0.306 0.000 1.494 101 c CB 1.712 44.417 42.510 0.325 0.000 1.905 101 c HN 0.827 nan 8.230 nan 0.000 0.456 102 D N -0.191 120.234 120.400 0.042 0.000 2.477 102 D HA 0.778 5.420 4.640 0.003 0.000 0.234 102 D C -0.507 175.749 176.300 -0.074 0.000 1.048 102 D CA -0.050 53.949 54.000 -0.002 0.000 0.959 102 D CB 2.100 42.879 40.800 -0.035 0.000 1.408 102 D HN 1.147 nan 8.370 nan 0.000 0.496 103 V N -2.740 117.168 119.914 -0.010 0.000 3.206 103 V HA 0.995 5.117 4.120 0.003 0.000 0.305 103 V C 0.020 176.117 176.094 0.006 0.000 1.257 103 V CA -0.780 61.522 62.300 0.004 0.000 1.057 103 V CB 1.571 33.434 31.823 0.066 0.000 1.075 103 V HN 0.587 nan 8.190 nan 0.000 0.443 104 G N -0.089 108.717 108.800 0.010 0.000 2.887 104 G HA2 0.508 4.470 3.960 0.003 0.000 0.277 104 G HA3 0.508 4.470 3.960 0.003 0.000 0.277 104 G C 0.604 175.524 174.900 0.034 0.000 1.346 104 G CA 0.098 45.199 45.100 0.002 0.000 1.058 104 G HN 1.009 nan 8.290 nan 0.000 0.535 105 S N 0.199 115.910 115.700 0.018 0.000 2.402 105 S HA -0.153 4.319 4.470 0.003 0.000 0.233 105 S C 1.910 176.531 174.600 0.036 0.000 1.030 105 S CA 1.850 60.070 58.200 0.033 0.000 1.003 105 S CB -0.269 62.939 63.200 0.012 0.000 0.813 105 S HN 0.635 nan 8.310 nan 0.000 0.477 106 D N 0.866 121.281 120.400 0.025 0.000 2.104 106 D HA 0.003 4.645 4.640 0.003 0.000 0.194 106 D C 1.650 177.965 176.300 0.026 0.000 0.994 106 D CA 1.366 55.379 54.000 0.022 0.000 0.830 106 D CB -0.690 40.122 40.800 0.020 0.000 0.959 106 D HN 0.548 nan 8.370 nan 0.000 0.452 107 G N 0.434 109.256 108.800 0.037 0.000 2.135 107 G HA2 -0.255 3.707 3.960 0.003 0.000 0.183 107 G HA3 -0.255 3.707 3.960 0.003 0.000 0.183 107 G C 0.165 175.092 174.900 0.046 0.000 1.004 107 G CA -0.020 45.101 45.100 0.036 0.000 0.677 107 G HN 0.423 nan 8.290 nan 0.000 0.512 108 R N -0.667 119.864 120.500 0.051 0.000 2.536 108 R HA 0.687 5.029 4.340 0.003 0.000 0.279 108 R C 0.090 176.455 176.300 0.109 0.000 1.001 108 R CA -0.904 55.242 56.100 0.077 0.000 1.027 108 R CB 0.533 30.867 30.300 0.057 0.000 1.096 108 R HN 0.178 nan 8.270 nan 0.000 0.502 109 F N 3.527 123.477 119.950 -0.001 0.000 2.484 109 F HA 0.070 4.599 4.527 0.003 0.000 0.360 109 F C -0.111 175.689 175.800 -0.000 0.000 1.101 109 F CA -0.013 57.987 58.000 0.000 0.000 1.251 109 F CB 0.595 39.588 39.000 -0.011 0.000 1.132 109 F HN 0.459 nan 8.300 nan 0.000 0.570 110 L N 4.254 124.976 121.223 -0.836 0.000 2.638 110 L HA 0.419 4.761 4.340 0.003 0.000 0.195 110 L C 0.005 176.397 176.870 -0.797 0.000 1.065 110 L CA 0.387 54.873 54.840 -0.590 0.000 0.859 110 L CB -0.343 41.532 42.059 -0.306 0.000 1.269 110 L HN 0.643 nan 8.230 nan 0.000 0.484 111 R N -1.227 118.678 120.500 -0.992 0.000 2.680 111 R HA 0.600 4.942 4.340 0.003 0.000 0.269 111 R C -1.209 174.799 176.300 -0.486 0.000 1.026 111 R CA -0.319 55.405 56.100 -0.628 0.000 0.889 111 R CB 1.770 31.852 30.300 -0.364 0.000 1.241 111 R HN 0.132 nan 8.270 nan 0.000 0.463 112 G N 1.340 109.972 108.800 -0.280 0.000 2.569 112 G HA2 0.667 4.629 3.960 0.003 0.000 0.300 112 G HA3 0.667 4.629 3.960 0.003 0.000 0.300 112 G C -1.909 172.794 174.900 -0.330 0.000 1.269 112 G CA -0.387 44.696 45.100 -0.028 0.000 0.959 112 G HN 0.391 nan 8.290 nan 0.000 0.478 113 Y N -0.977 119.488 120.300 0.274 0.000 2.479 113 Y HA 0.530 5.081 4.550 0.002 0.000 0.338 113 Y C -0.608 175.534 175.900 0.403 0.000 1.055 113 Y CA -0.859 57.408 58.100 0.279 0.000 1.023 113 Y CB 2.829 41.414 38.460 0.208 0.000 1.287 113 Y HN 0.777 nan 8.280 nan 0.000 0.447 114 H N 2.098 121.438 119.070 0.451 0.000 3.239 114 H HA 0.516 5.073 4.556 0.003 0.000 0.320 114 H C -1.524 174.105 175.328 0.502 0.000 1.074 114 H CA -0.322 55.998 56.048 0.454 0.000 1.553 114 H CB 0.889 30.907 29.762 0.428 0.000 1.752 114 H HN 0.755 nan 8.280 nan 0.000 0.513 115 Q N 3.142 123.103 119.800 0.268 0.000 2.416 115 Q HA 0.380 4.722 4.340 0.003 0.000 0.281 115 Q C -1.514 174.597 176.000 0.185 0.000 1.067 115 Q CA -1.025 54.978 55.803 0.334 0.000 0.809 115 Q CB 3.002 31.930 28.738 0.316 0.000 1.418 115 Q HN 0.485 nan 8.270 nan 0.000 0.411 116 Y N -0.267 120.222 120.300 0.315 0.000 2.536 116 Y HA 0.782 5.333 4.550 0.002 0.000 0.347 116 Y C -0.793 175.296 175.900 0.315 0.000 1.000 116 Y CA -0.686 57.602 58.100 0.314 0.000 1.051 116 Y CB 2.527 41.201 38.460 0.356 0.000 1.259 116 Y HN 0.693 nan 8.280 nan 0.000 0.468 117 A N 2.264 125.388 122.820 0.506 0.000 2.437 117 A HA 0.570 4.892 4.320 0.003 0.000 0.293 117 A C -2.506 175.320 177.584 0.403 0.000 1.038 117 A CA -0.544 51.731 52.037 0.396 0.000 0.708 117 A CB 0.698 19.858 19.000 0.267 0.000 1.251 117 A HN 0.613 nan 8.150 nan 0.000 0.409 118 Y N 2.032 122.464 120.300 0.220 0.000 2.335 118 Y HA 0.444 4.996 4.550 0.002 0.000 0.338 118 Y C 0.037 175.998 175.900 0.101 0.000 0.977 118 Y CA -0.599 57.579 58.100 0.130 0.000 1.114 118 Y CB 1.082 39.574 38.460 0.054 0.000 1.182 118 Y HN 0.875 nan 8.280 nan 0.000 0.463 119 D N 4.552 124.734 120.400 -0.364 0.000 2.708 119 D HA -0.194 4.448 4.640 0.003 0.000 0.236 119 D C 1.147 177.379 176.300 -0.113 0.000 1.146 119 D CA 1.818 55.624 54.000 -0.323 0.000 0.662 119 D CB -1.156 39.358 40.800 -0.476 0.000 1.059 119 D HN 1.231 nan 8.370 nan 0.000 0.428 120 G N -0.328 108.458 108.800 -0.025 0.000 2.179 120 G HA2 -0.356 3.606 3.960 0.003 0.000 0.260 120 G HA3 -0.356 3.606 3.960 0.003 0.000 0.260 120 G C 0.247 175.175 174.900 0.046 0.000 0.977 120 G CA 1.064 46.171 45.100 0.011 0.000 0.641 120 G HN 0.756 nan 8.290 nan 0.000 0.533 121 K N 0.109 120.557 120.400 0.080 0.000 2.395 121 K HA 0.634 4.955 4.320 0.003 0.000 0.247 121 K C -1.229 175.483 176.600 0.186 0.000 0.973 121 K CA -1.031 55.322 56.287 0.110 0.000 0.828 121 K CB 1.677 34.227 32.500 0.083 0.000 1.272 121 K HN -0.063 nan 8.250 nan 0.000 0.439 122 D N 1.243 121.748 120.400 0.175 0.000 2.488 122 D HA -0.044 4.598 4.640 0.003 0.000 0.238 122 D C -0.199 176.261 176.300 0.265 0.000 1.138 122 D CA 0.325 54.455 54.000 0.217 0.000 0.873 122 D CB 0.273 41.171 40.800 0.163 0.000 1.183 122 D HN 0.572 nan 8.370 nan 0.000 0.458 123 Y N 2.553 122.971 120.300 0.196 0.000 2.569 123 Y HA 0.410 4.962 4.550 0.004 0.000 0.278 123 Y C 0.024 175.976 175.900 0.087 0.000 1.130 123 Y CA 0.063 58.257 58.100 0.157 0.000 1.280 123 Y CB 0.661 39.229 38.460 0.180 0.000 1.379 123 Y HN 0.438 nan 8.280 nan 0.000 0.508 124 I N 0.626 121.270 120.570 0.122 0.000 2.841 124 I HA 0.651 4.823 4.170 0.003 0.000 0.298 124 I C -1.907 174.411 176.117 0.334 0.000 1.304 124 I CA -0.991 60.324 61.300 0.025 0.000 1.019 124 I CB 2.082 39.914 38.000 -0.280 0.000 1.282 124 I HN 0.139 nan 8.210 nan 0.000 0.432 125 A N 5.934 129.007 122.820 0.421 0.000 2.520 125 A HA 0.654 4.976 4.320 0.003 0.000 0.298 125 A C -1.953 176.039 177.584 0.680 0.000 1.051 125 A CA -0.507 51.865 52.037 0.558 0.000 0.690 125 A CB 1.703 20.924 19.000 0.369 0.000 1.281 125 A HN 0.619 nan 8.150 nan 0.000 0.402 126 L N 1.850 123.449 121.223 0.627 0.000 2.319 126 L HA 0.381 4.723 4.340 0.003 0.000 0.280 126 L C 0.525 177.439 176.870 0.073 0.000 1.099 126 L CA 0.311 55.221 54.840 0.117 0.000 0.828 126 L CB 0.271 42.307 42.059 -0.037 0.000 1.150 126 L HN 0.741 nan 8.230 nan 0.000 0.442 127 K N 2.860 123.237 120.400 -0.038 0.000 2.136 127 K HA 0.036 4.358 4.320 0.003 0.000 0.237 127 K C 0.961 177.536 176.600 -0.042 0.000 1.048 127 K CA -0.381 55.901 56.287 -0.008 0.000 0.880 127 K CB 0.347 32.835 32.500 -0.020 0.000 1.105 127 K HN 0.616 nan 8.250 nan 0.000 0.507 128 E N 1.746 121.928 120.200 -0.030 0.000 2.110 128 E HA -0.215 4.137 4.350 0.003 0.000 0.193 128 E C 1.005 177.578 176.600 -0.044 0.000 0.988 128 E CA 1.763 58.131 56.400 -0.053 0.000 0.804 128 E CB -0.085 29.594 29.700 -0.035 0.000 0.745 128 E HN 0.641 nan 8.360 nan 0.000 0.458 129 D N 0.463 120.837 120.400 -0.043 0.000 2.378 129 D HA -0.156 4.486 4.640 0.003 0.000 0.227 129 D C 1.112 177.374 176.300 -0.063 0.000 1.012 129 D CA 0.131 54.108 54.000 -0.038 0.000 0.905 129 D CB -0.655 40.122 40.800 -0.039 0.000 0.895 129 D HN 0.313 nan 8.370 nan 0.000 0.532 130 L N -1.171 119.995 121.223 -0.096 0.000 3.839 130 L HA -0.300 4.042 4.340 0.003 0.000 0.416 130 L C 0.958 177.714 176.870 -0.191 0.000 1.195 130 L CA 0.520 55.274 54.840 -0.144 0.000 0.946 130 L CB -1.597 40.419 42.059 -0.073 0.000 1.891 130 L HN 0.233 nan 8.230 nan 0.000 0.963 131 R N -1.265 119.112 120.500 -0.205 0.000 2.568 131 R HA 0.207 4.548 4.340 0.003 0.000 0.254 131 R C 0.542 176.702 176.300 -0.232 0.000 0.925 131 R CA 0.768 56.761 56.100 -0.179 0.000 1.025 131 R CB 1.111 31.355 30.300 -0.093 0.000 1.428 131 R HN 0.459 nan 8.270 nan 0.000 0.573 132 S N -0.894 114.625 115.700 -0.302 0.000 2.588 132 S HA 0.551 5.022 4.470 0.003 0.000 0.275 132 S C -1.238 173.146 174.600 -0.360 0.000 1.130 132 S CA -1.023 57.020 58.200 -0.263 0.000 0.855 132 S CB 1.374 64.530 63.200 -0.074 0.000 1.116 132 S HN 0.177 nan 8.310 nan 0.000 0.472 133 W N 0.419 121.770 121.300 0.085 0.000 2.485 133 W HA 0.646 5.307 4.660 0.002 0.000 0.364 133 W C -0.172 176.378 176.519 0.052 0.000 1.171 133 W CA -0.633 56.772 57.345 0.099 0.000 1.304 133 W CB 1.377 30.905 29.460 0.113 0.000 1.335 133 W HN 0.577 nan 8.180 nan 0.000 0.643 134 T N 1.992 116.751 114.554 0.341 0.000 2.934 134 T HA 0.556 4.908 4.350 0.003 0.000 0.328 134 T C -0.476 174.286 174.700 0.102 0.000 1.068 134 T CA -0.510 61.695 62.100 0.175 0.000 1.018 134 T CB 0.389 69.350 68.868 0.155 0.000 1.009 134 T HN 0.498 nan 8.240 nan 0.000 0.471 135 A N 2.255 125.081 122.820 0.010 0.000 2.289 135 A HA 0.779 5.101 4.320 0.003 0.000 0.298 135 A C 1.341 178.858 177.584 -0.111 0.000 1.208 135 A CA -0.382 51.575 52.037 -0.133 0.000 0.845 135 A CB 0.393 19.277 19.000 -0.193 0.000 1.125 135 A HN 0.918 nan 8.150 nan 0.000 0.517 136 A N 2.604 125.335 122.820 -0.149 0.000 1.832 136 A HA 0.166 4.488 4.320 0.003 0.000 0.214 136 A C 0.962 178.511 177.584 -0.059 0.000 1.204 136 A CA 1.783 53.783 52.037 -0.062 0.000 0.606 136 A CB -0.414 18.580 19.000 -0.011 0.000 0.849 136 A HN 0.882 nan 8.150 nan 0.000 0.445 137 D N -3.017 117.327 120.400 -0.094 0.000 2.621 137 D HA 0.316 4.958 4.640 0.003 0.000 0.255 137 D C 0.859 177.089 176.300 -0.118 0.000 1.122 137 D CA -0.562 53.413 54.000 -0.041 0.000 1.096 137 D CB 0.400 41.250 40.800 0.083 0.000 1.282 137 D HN 0.107 nan 8.370 nan 0.000 0.619 138 M N -0.158 119.391 119.600 -0.086 0.000 2.279 138 M HA -0.049 4.433 4.480 0.003 0.000 0.264 138 M C 1.707 177.849 176.300 -0.264 0.000 1.062 138 M CA 1.656 56.869 55.300 -0.145 0.000 1.099 138 M CB -0.166 32.374 32.600 -0.100 0.000 1.394 138 M HN 0.567 nan 8.290 nan 0.000 0.426 139 A N 0.335 122.986 122.820 -0.282 0.000 1.877 139 A HA -0.085 4.237 4.320 0.003 0.000 0.216 139 A C 2.289 179.564 177.584 -0.515 0.000 1.186 139 A CA 1.912 53.623 52.037 -0.542 0.000 0.620 139 A CB -1.206 17.466 19.000 -0.547 0.000 0.822 139 A HN 0.620 nan 8.150 nan 0.000 0.443 140 A N -1.247 121.273 122.820 -0.501 0.000 1.933 140 A HA -0.183 4.139 4.320 0.003 0.000 0.218 140 A C 2.071 179.342 177.584 -0.521 0.000 1.175 140 A CA 1.617 53.163 52.037 -0.819 0.000 0.628 140 A CB -0.499 17.831 19.000 -1.116 0.000 0.814 140 A HN 0.519 nan 8.150 nan 0.000 0.444 141 Q N -0.125 119.453 119.800 -0.370 0.000 2.152 141 Q HA -0.197 4.145 4.340 0.003 0.000 0.206 141 Q C 2.111 177.951 176.000 -0.266 0.000 0.985 141 Q CA 1.669 57.315 55.803 -0.261 0.000 0.863 141 Q CB -0.500 28.125 28.738 -0.188 0.000 0.904 141 Q HN 0.815 nan 8.270 nan 0.000 0.422 142 I N 0.234 120.606 120.570 -0.329 0.000 2.113 142 I HA -0.269 3.903 4.170 0.003 0.000 0.238 142 I C 2.282 178.236 176.117 -0.271 0.000 1.070 142 I CA 1.476 62.605 61.300 -0.286 0.000 1.332 142 I CB -0.808 36.963 38.000 -0.383 0.000 1.044 142 I HN 0.149 nan 8.210 nan 0.000 0.402 143 T N 0.803 115.135 114.554 -0.370 0.000 2.624 143 T HA -0.315 4.037 4.350 0.003 0.000 0.268 143 T C 1.902 176.227 174.700 -0.624 0.000 1.041 143 T CA 2.058 63.841 62.100 -0.530 0.000 1.159 143 T CB -0.374 68.067 68.868 -0.711 0.000 0.863 143 T HN 0.295 nan 8.240 nan 0.000 0.434 144 K N 0.793 120.866 120.400 -0.545 0.000 2.059 144 K HA -0.202 4.119 4.320 0.003 0.000 0.212 144 K C 2.514 179.043 176.600 -0.118 0.000 1.050 144 K CA 1.653 57.734 56.287 -0.343 0.000 0.927 144 K CB -0.134 32.253 32.500 -0.189 0.000 0.714 144 K HN 0.186 nan 8.250 nan 0.000 0.447 145 R N 0.617 121.050 120.500 -0.113 0.000 2.075 145 R HA -0.111 4.231 4.340 0.003 0.000 0.232 145 R C 2.013 178.312 176.300 -0.002 0.000 1.126 145 R CA 1.761 57.837 56.100 -0.040 0.000 0.963 145 R CB 0.048 30.314 30.300 -0.055 0.000 0.858 145 R HN 0.145 nan 8.270 nan 0.000 0.435 146 K N -0.633 119.763 120.400 -0.007 0.000 2.002 146 K HA -0.172 4.150 4.320 0.003 0.000 0.209 146 K C 1.856 178.577 176.600 0.201 0.000 1.048 146 K CA 1.690 58.028 56.287 0.085 0.000 0.930 146 K CB -0.272 32.300 32.500 0.120 0.000 0.714 146 K HN 0.200 nan 8.250 nan 0.000 0.438 147 W N 2.102 123.330 121.300 -0.120 0.000 2.325 147 W HA -0.150 4.512 4.660 0.004 0.000 0.299 147 W C 1.849 178.366 176.519 -0.003 0.000 1.215 147 W CA 1.022 58.297 57.345 -0.117 0.000 1.244 147 W CB -0.579 28.661 29.460 -0.367 0.000 1.140 147 W HN 0.247 nan 8.180 nan 0.000 0.523 148 E N -0.549 119.789 120.200 0.230 0.000 2.072 148 E HA -0.147 4.205 4.350 0.003 0.000 0.191 148 E C 2.341 178.870 176.600 -0.120 0.000 0.985 148 E CA 1.387 57.861 56.400 0.122 0.000 0.801 148 E CB -0.509 29.253 29.700 0.104 0.000 0.750 148 E HN 0.166 nan 8.360 nan 0.000 0.452 149 A N 1.226 123.999 122.820 -0.077 0.000 1.933 149 A HA -0.053 4.269 4.320 0.003 0.000 0.218 149 A C 2.254 179.727 177.584 -0.186 0.000 1.175 149 A CA 1.572 53.523 52.037 -0.143 0.000 0.628 149 A CB -0.362 18.621 19.000 -0.029 0.000 0.814 149 A HN 0.270 nan 8.150 nan 0.000 0.444 150 A N -2.170 120.613 122.820 -0.062 0.000 2.251 150 A HA 0.212 4.534 4.320 0.003 0.000 0.209 150 A C 0.637 178.286 177.584 0.108 0.000 1.187 150 A CA 0.494 52.549 52.037 0.031 0.000 0.823 150 A CB -0.561 18.444 19.000 0.008 0.000 0.846 150 A HN 0.640 nan 8.150 nan 0.000 0.486 151 H N -1.736 117.375 119.070 0.069 0.000 2.770 151 H HA -0.137 4.421 4.556 0.004 0.000 0.309 151 H C 1.113 176.468 175.328 0.044 0.000 1.206 151 H CA 0.546 56.634 56.048 0.067 0.000 1.147 151 H CB -2.085 27.691 29.762 0.023 0.000 1.422 151 H HN 0.307 nan 8.280 nan 0.000 0.420 152 V N -0.121 119.865 119.914 0.120 0.000 2.490 152 V HA -0.280 3.842 4.120 0.003 0.000 0.250 152 V C 2.666 178.833 176.094 0.122 0.000 1.061 152 V CA 2.056 64.354 62.300 -0.003 0.000 1.064 152 V CB -0.586 31.050 31.823 -0.311 0.000 0.670 152 V HN 0.712 nan 8.190 nan 0.000 0.461 153 A N 1.032 124.024 122.820 0.286 0.000 1.877 153 A HA -0.217 4.105 4.320 0.003 0.000 0.216 153 A C 2.237 179.794 177.584 -0.045 0.000 1.186 153 A CA 1.828 53.883 52.037 0.030 0.000 0.620 153 A CB -0.418 18.486 19.000 -0.161 0.000 0.822 153 A HN 0.674 nan 8.150 nan 0.000 0.443 154 E N 0.135 120.342 120.200 0.012 0.000 2.152 154 E HA -0.258 4.094 4.350 0.003 0.000 0.192 154 E C 1.985 178.567 176.600 -0.031 0.000 0.983 154 E CA 1.258 57.649 56.400 -0.015 0.000 0.818 154 E CB -0.786 28.918 29.700 0.008 0.000 0.758 154 E HN 0.838 nan 8.360 nan 0.000 0.467 155 Q N 0.332 120.116 119.800 -0.027 0.000 2.124 155 Q HA -0.174 4.168 4.340 0.003 0.000 0.202 155 Q C 2.006 177.970 176.000 -0.061 0.000 0.977 155 Q CA 1.303 57.075 55.803 -0.052 0.000 0.850 155 Q CB 0.168 28.860 28.738 -0.077 0.000 0.901 155 Q HN 0.202 nan 8.270 nan 0.000 0.429 156 Q N 0.050 119.797 119.800 -0.089 0.000 2.187 156 Q HA -0.094 4.248 4.340 0.003 0.000 0.199 156 Q C 1.971 177.970 176.000 -0.001 0.000 0.957 156 Q CA 1.049 56.800 55.803 -0.087 0.000 0.857 156 Q CB -0.242 28.356 28.738 -0.233 0.000 0.929 156 Q HN 0.371 nan 8.270 nan 0.000 0.453 157 R N 0.685 121.155 120.500 -0.049 0.000 2.148 157 R HA -0.045 4.297 4.340 0.003 0.000 0.227 157 R C 2.030 178.286 176.300 -0.073 0.000 1.103 157 R CA 1.102 57.162 56.100 -0.067 0.000 0.983 157 R CB -0.094 30.145 30.300 -0.100 0.000 0.874 157 R HN 0.181 nan 8.270 nan 0.000 0.451 158 A N 0.077 122.873 122.820 -0.040 0.000 1.902 158 A HA -0.213 4.109 4.320 0.003 0.000 0.217 158 A C 1.963 179.550 177.584 0.006 0.000 1.181 158 A CA 1.325 53.340 52.037 -0.035 0.000 0.623 158 A CB -0.782 18.205 19.000 -0.021 0.000 0.818 158 A HN 0.630 nan 8.150 nan 0.000 0.443 159 Y N 0.379 120.641 120.300 -0.063 0.000 2.130 159 Y HA -0.105 4.446 4.550 0.003 0.000 0.287 159 Y C 2.031 177.946 175.900 0.025 0.000 1.124 159 Y CA 1.804 59.892 58.100 -0.019 0.000 1.118 159 Y CB -0.355 38.089 38.460 -0.027 0.000 0.994 159 Y HN 0.200 nan 8.280 nan 0.000 0.497 160 L N 0.376 121.661 121.223 0.104 0.000 1.956 160 L HA -0.287 4.055 4.340 0.003 0.000 0.216 160 L C 2.426 179.240 176.870 -0.093 0.000 1.073 160 L CA 2.181 57.072 54.840 0.085 0.000 0.762 160 L CB -0.775 41.423 42.059 0.232 0.000 0.889 160 L HN 0.310 nan 8.230 nan 0.000 0.433 161 E N -0.353 119.621 120.200 -0.377 0.000 2.153 161 E HA -0.120 4.232 4.350 0.003 0.000 0.194 161 E C 1.790 178.180 176.600 -0.350 0.000 0.988 161 E CA 0.870 56.815 56.400 -0.758 0.000 0.811 161 E CB -0.096 29.144 29.700 -0.767 0.000 0.746 161 E HN 0.606 nan 8.360 nan 0.000 0.466 162 G N 0.293 108.961 108.800 -0.220 0.000 2.593 162 G HA2 -0.094 3.868 3.960 0.003 0.000 0.212 162 G HA3 -0.094 3.868 3.960 0.003 0.000 0.212 162 G C 1.380 176.196 174.900 -0.139 0.000 1.934 162 G CA 0.511 45.523 45.100 -0.146 0.000 0.861 162 G HN 0.055 nan 8.290 nan 0.000 0.629 163 T N 0.523 114.988 114.554 -0.149 0.000 2.620 163 T HA -0.313 4.039 4.350 0.003 0.000 0.267 163 T C 2.304 176.855 174.700 -0.248 0.000 1.044 163 T CA 1.780 63.783 62.100 -0.162 0.000 1.161 163 T CB -0.861 67.940 68.868 -0.112 0.000 0.862 163 T HN 0.405 nan 8.240 nan 0.000 0.438 164 c N 1.761 120.054 118.600 -0.511 0.000 2.349 164 c HA -0.160 4.412 4.570 0.003 0.000 0.274 164 c C 2.949 177.001 174.090 -0.063 0.000 1.178 164 c CA 1.713 57.814 56.329 -0.380 0.000 1.769 164 c CB -1.434 40.863 42.510 -0.356 0.000 2.047 164 c HN 0.579 nan 8.230 nan 0.000 0.448 165 V N 0.104 120.011 119.914 -0.012 0.000 2.407 165 V HA -0.113 4.009 4.120 0.003 0.000 0.248 165 V C 2.048 178.135 176.094 -0.012 0.000 1.055 165 V CA 2.698 65.029 62.300 0.051 0.000 1.049 165 V CB -1.092 30.802 31.823 0.118 0.000 0.662 165 V HN 0.450 nan 8.190 nan 0.000 0.455 166 D N 2.045 122.413 120.400 -0.053 0.000 2.097 166 D HA -0.054 4.588 4.640 0.003 0.000 0.195 166 D C 2.282 178.501 176.300 -0.136 0.000 0.989 166 D CA 2.042 55.995 54.000 -0.078 0.000 0.827 166 D CB -0.939 39.817 40.800 -0.073 0.000 0.966 166 D HN 0.570 nan 8.370 nan 0.000 0.456 167 G N 0.339 109.051 108.800 -0.147 0.000 2.470 167 G HA2 -0.186 3.776 3.960 0.003 0.000 0.220 167 G HA3 -0.186 3.776 3.960 0.003 0.000 0.220 167 G C 1.508 176.140 174.900 -0.446 0.000 1.121 167 G CA 0.384 45.291 45.100 -0.321 0.000 0.766 167 G HN 0.201 nan 8.290 nan 0.000 0.553 168 L N 0.337 121.497 121.223 -0.106 0.000 2.095 168 L HA 0.233 4.575 4.340 0.003 0.000 0.204 168 L C 2.784 179.606 176.870 -0.080 0.000 1.080 168 L CA 1.252 56.102 54.840 0.016 0.000 0.759 168 L CB -0.461 41.649 42.059 0.086 0.000 0.914 168 L HN 0.097 nan 8.230 nan 0.000 0.439 169 R N -0.809 119.629 120.500 -0.102 0.000 2.115 169 R HA -0.119 4.223 4.340 0.003 0.000 0.230 169 R C 2.353 178.561 176.300 -0.153 0.000 1.111 169 R CA 1.194 57.228 56.100 -0.110 0.000 0.976 169 R CB -0.403 29.852 30.300 -0.076 0.000 0.870 169 R HN 0.354 nan 8.270 nan 0.000 0.445 170 R N 0.256 120.623 120.500 -0.221 0.000 2.090 170 R HA -0.133 4.209 4.340 0.003 0.000 0.228 170 R C 1.404 177.578 176.300 -0.209 0.000 1.110 170 R CA 1.381 57.335 56.100 -0.244 0.000 0.973 170 R CB -0.036 30.056 30.300 -0.346 0.000 0.869 170 R HN 0.207 nan 8.270 nan 0.000 0.440 171 Y N 0.548 120.746 120.300 -0.169 0.000 2.337 171 Y HA -0.032 4.520 4.550 0.003 0.000 0.293 171 Y C 2.063 177.648 175.900 -0.525 0.000 1.123 171 Y CA 0.647 58.551 58.100 -0.325 0.000 1.201 171 Y CB -0.297 37.960 38.460 -0.338 0.000 1.011 171 Y HN -0.006 nan 8.280 nan 0.000 0.545 172 L N -0.498 120.574 121.223 -0.250 0.000 2.201 172 L HA -0.123 4.219 4.340 0.003 0.000 0.212 172 L C 2.461 179.167 176.870 -0.273 0.000 1.105 172 L CA 1.164 55.801 54.840 -0.337 0.000 0.775 172 L CB -0.179 41.674 42.059 -0.343 0.000 0.913 172 L HN 0.165 nan 8.230 nan 0.000 0.440 173 E N 0.264 120.345 120.200 -0.199 0.000 2.079 173 E HA -0.126 4.226 4.350 0.003 0.000 0.191 173 E C 1.581 178.102 176.600 -0.131 0.000 0.961 173 E CA 0.631 56.946 56.400 -0.142 0.000 0.823 173 E CB 0.033 29.671 29.700 -0.103 0.000 0.789 173 E HN 0.426 nan 8.360 nan 0.000 0.459 174 N N -0.573 118.058 118.700 -0.115 0.000 2.609 174 N HA -0.066 4.676 4.740 0.003 0.000 0.190 174 N C 0.737 176.200 175.510 -0.078 0.000 1.157 174 N CA 0.628 53.650 53.050 -0.047 0.000 0.918 174 N CB 0.147 38.650 38.487 0.026 0.000 0.978 174 N HN 0.045 nan 8.380 nan 0.000 0.448 175 G N -0.155 108.460 108.800 -0.309 0.000 4.299 175 G HA2 0.096 4.058 3.960 0.003 0.000 0.290 175 G HA3 0.096 4.058 3.960 0.003 0.000 0.290 175 G C 0.761 175.390 174.900 -0.450 0.000 1.019 175 G CA -0.344 44.404 45.100 -0.587 0.000 0.790 175 G HN 0.094 nan 8.290 nan 0.000 0.452 176 K N 0.643 120.891 120.400 -0.253 0.000 2.049 176 K HA -0.256 4.066 4.320 0.003 0.000 0.219 176 K C 2.010 178.528 176.600 -0.137 0.000 1.056 176 K CA 1.946 58.129 56.287 -0.173 0.000 0.946 176 K CB -0.094 32.346 32.500 -0.100 0.000 0.723 176 K HN 0.454 nan 8.250 nan 0.000 0.453 177 E N -0.260 119.883 120.200 -0.095 0.000 2.132 177 E HA -0.302 4.050 4.350 0.003 0.000 0.218 177 E C 1.773 178.338 176.600 -0.057 0.000 1.058 177 E CA 2.565 58.936 56.400 -0.049 0.000 0.882 177 E CB -0.014 29.680 29.700 -0.009 0.000 0.774 177 E HN 0.320 nan 8.360 nan 0.000 0.467 178 T N 0.313 114.809 114.554 -0.096 0.000 2.925 178 T HA 0.085 4.437 4.350 0.003 0.000 0.245 178 T C 1.874 176.495 174.700 -0.131 0.000 1.025 178 T CA 0.659 62.700 62.100 -0.098 0.000 1.149 178 T CB -0.103 68.760 68.868 -0.008 0.000 0.866 178 T HN 0.121 nan 8.240 nan 0.000 0.437 179 L N 0.910 122.005 121.223 -0.212 0.000 2.187 179 L HA -0.093 4.248 4.340 0.003 0.000 0.213 179 L C 1.859 178.754 176.870 0.042 0.000 1.100 179 L CA 1.391 56.158 54.840 -0.123 0.000 0.765 179 L CB -0.500 41.344 42.059 -0.359 0.000 0.904 179 L HN 0.317 nan 8.230 nan 0.000 0.437 180 Q N -0.337 119.464 119.800 0.003 0.000 2.186 180 Q HA 0.137 4.479 4.340 0.003 0.000 0.241 180 Q C 0.215 176.285 176.000 0.117 0.000 0.849 180 Q CA -0.221 55.640 55.803 0.097 0.000 1.053 180 Q CB 0.595 29.348 28.738 0.025 0.000 1.146 180 Q HN 0.263 nan 8.270 nan 0.000 0.475 181 R N 0.912 121.486 120.500 0.123 0.000 2.340 181 R HA 0.220 4.562 4.340 0.003 0.000 0.300 181 R C -0.702 175.759 176.300 0.268 0.000 1.069 181 R CA 0.428 56.602 56.100 0.124 0.000 0.984 181 R CB 0.960 31.264 30.300 0.008 0.000 1.003 181 R HN -0.136 nan 8.270 nan 0.000 0.459 182 T N 3.754 118.446 114.554 0.230 0.000 3.009 182 T HA 0.202 4.554 4.350 0.003 0.000 0.346 182 T C -1.392 173.472 174.700 0.272 0.000 1.092 182 T CA -0.892 61.378 62.100 0.283 0.000 1.080 182 T CB 0.377 69.359 68.868 0.191 0.000 1.037 182 T HN 0.591 nan 8.240 nan 0.000 0.487 183 D N 7.200 127.809 120.400 0.348 0.000 2.280 183 D HA 0.349 4.990 4.640 0.003 0.000 0.243 183 D C -2.100 174.343 176.300 0.237 0.000 1.129 183 D CA -1.618 52.539 54.000 0.262 0.000 0.848 183 D CB 1.749 42.699 40.800 0.251 0.000 1.107 183 D HN 0.387 nan 8.370 nan 0.000 0.471 184 P HA 0.205 nan 4.420 nan 0.000 0.274 184 P C -2.633 174.688 177.300 0.035 0.000 1.231 184 P CA -1.446 61.701 63.100 0.078 0.000 0.790 184 P CB 0.157 31.912 31.700 0.092 0.000 0.951 185 P HA 0.230 nan 4.420 nan 0.000 0.280 185 P C -0.664 176.705 177.300 0.115 0.000 1.244 185 P CA -0.259 62.892 63.100 0.084 0.000 0.784 185 P CB 0.715 32.382 31.700 -0.056 0.000 0.913 186 K N 2.095 122.597 120.400 0.169 0.000 2.206 186 K HA 0.229 4.551 4.320 0.003 0.000 0.268 186 K C 1.103 177.836 176.600 0.222 0.000 1.111 186 K CA -0.353 56.028 56.287 0.156 0.000 0.955 186 K CB 0.124 32.702 32.500 0.131 0.000 1.406 186 K HN 0.508 nan 8.250 nan 0.000 0.427 187 T N 0.395 115.065 114.554 0.193 0.000 2.715 187 T HA 0.254 4.606 4.350 0.003 0.000 0.320 187 T C 0.086 174.991 174.700 0.342 0.000 1.046 187 T CA -0.125 62.108 62.100 0.221 0.000 0.983 187 T CB 0.343 69.285 68.868 0.124 0.000 1.183 187 T HN 0.879 nan 8.240 nan 0.000 0.522 188 H N -2.915 116.289 119.070 0.223 0.000 2.877 188 H HA 0.351 4.909 4.556 0.004 0.000 0.231 188 H C -1.900 173.660 175.328 0.386 0.000 1.322 188 H CA -1.048 55.145 56.048 0.241 0.000 1.419 188 H CB -0.297 29.566 29.762 0.169 0.000 1.785 188 H HN 0.772 nan 8.280 nan 0.000 0.425 189 M N 1.160 121.037 119.600 0.462 0.000 2.644 189 M HA 0.628 5.110 4.480 0.003 0.000 0.304 189 M C -0.869 175.760 176.300 0.548 0.000 1.215 189 M CA -0.468 55.118 55.300 0.477 0.000 0.871 189 M CB 2.748 35.682 32.600 0.557 0.000 1.740 189 M HN 0.885 nan 8.290 nan 0.000 0.464 190 T N -2.424 112.328 114.554 0.330 0.000 2.916 190 T HA 0.415 4.767 4.350 0.003 0.000 0.298 190 T C -1.185 173.339 174.700 -0.293 0.000 1.031 190 T CA -0.778 61.397 62.100 0.125 0.000 0.993 190 T CB 1.494 70.539 68.868 0.297 0.000 1.045 190 T HN 0.716 nan 8.240 nan 0.000 0.454 191 H N 2.677 121.316 119.070 -0.718 0.000 2.488 191 H HA 0.335 4.893 4.556 0.003 0.000 0.322 191 H C -0.974 173.914 175.328 -0.734 0.000 1.078 191 H CA -0.421 55.138 56.048 -0.815 0.000 1.260 191 H CB 0.738 29.864 29.762 -1.059 0.000 1.425 191 H HN 0.725 nan 8.280 nan 0.000 0.471 192 H N 6.198 124.866 119.070 -0.670 0.000 2.906 192 H HA 0.201 4.759 4.556 0.003 0.000 0.324 192 H C -2.586 172.448 175.328 -0.490 0.000 0.973 192 H CA -1.756 54.042 56.048 -0.417 0.000 1.321 192 H CB 2.090 31.676 29.762 -0.294 0.000 1.535 192 H HN 0.531 nan 8.280 nan 0.000 0.518 193 P HA 0.129 nan 4.420 nan 0.000 0.271 193 P C 0.693 177.909 177.300 -0.140 0.000 1.216 193 P CA -0.053 62.937 63.100 -0.184 0.000 0.771 193 P CB 1.511 33.184 31.700 -0.046 0.000 0.864 194 I N 0.945 121.414 120.570 -0.169 0.000 2.729 194 I HA -0.025 4.147 4.170 0.003 0.000 0.256 194 I C 1.448 177.492 176.117 -0.122 0.000 1.115 194 I CA 0.918 62.128 61.300 -0.151 0.000 1.446 194 I CB -0.014 37.873 38.000 -0.188 0.000 1.176 194 I HN 0.461 nan 8.210 nan 0.000 0.446 195 S N -0.203 115.410 115.700 -0.146 0.000 2.880 195 S HA 0.170 4.642 4.470 0.003 0.000 0.308 195 S C 0.018 174.584 174.600 -0.057 0.000 1.195 195 S CA -0.196 57.946 58.200 -0.097 0.000 0.866 195 S CB 0.982 64.106 63.200 -0.126 0.000 1.254 195 S HN 0.218 nan 8.310 nan 0.000 0.571 196 D N 0.142 120.562 120.400 0.034 0.000 2.348 196 D HA -0.078 4.564 4.640 0.003 0.000 0.216 196 D C 1.170 177.545 176.300 0.124 0.000 0.970 196 D CA 1.491 55.538 54.000 0.079 0.000 0.889 196 D CB -0.546 40.314 40.800 0.100 0.000 0.912 196 D HN 0.816 nan 8.370 nan 0.000 0.524 197 H N -1.877 117.189 119.070 -0.006 0.000 3.233 197 H HA 0.424 4.982 4.556 0.003 0.000 0.263 197 H C -0.379 174.942 175.328 -0.012 0.000 1.168 197 H CA -0.371 55.676 56.048 -0.002 0.000 1.159 197 H CB 0.432 30.193 29.762 -0.001 0.000 1.593 197 H HN 0.058 nan 8.280 nan 0.000 0.580 198 E N 0.676 120.634 120.200 -0.403 0.000 2.343 198 E HA 0.757 5.109 4.350 0.003 0.000 0.270 198 E C -1.257 175.197 176.600 -0.243 0.000 0.895 198 E CA -1.083 55.122 56.400 -0.324 0.000 0.767 198 E CB 2.958 32.397 29.700 -0.435 0.000 1.248 198 E HN 0.369 nan 8.360 nan 0.000 0.440 199 A N 1.009 123.680 122.820 -0.249 0.000 2.566 199 A HA 0.712 5.034 4.320 0.003 0.000 0.292 199 A C -0.956 176.381 177.584 -0.411 0.000 1.112 199 A CA -0.618 51.217 52.037 -0.337 0.000 0.707 199 A CB 2.029 20.807 19.000 -0.369 0.000 1.302 199 A HN 0.411 nan 8.150 nan 0.000 0.409 200 T N 1.424 115.696 114.554 -0.470 0.000 2.824 200 T HA 0.587 4.938 4.350 0.003 0.000 0.280 200 T C -0.645 173.768 174.700 -0.479 0.000 0.995 200 T CA -0.117 61.727 62.100 -0.427 0.000 1.009 200 T CB 0.516 69.200 68.868 -0.307 0.000 0.955 200 T HN 0.411 nan 8.240 nan 0.000 0.452 201 L N 3.343 124.266 121.223 -0.501 0.000 2.294 201 L HA 0.550 4.892 4.340 0.003 0.000 0.283 201 L C 0.091 176.829 176.870 -0.221 0.000 1.015 201 L CA -0.907 53.680 54.840 -0.422 0.000 0.831 201 L CB 1.356 43.076 42.059 -0.565 0.000 1.217 201 L HN 0.377 nan 8.230 nan 0.000 0.420 202 R N 2.286 122.756 120.500 -0.050 0.000 2.404 202 R HA 0.434 4.776 4.340 0.003 0.000 0.291 202 R C -1.088 175.306 176.300 0.155 0.000 1.025 202 R CA -0.060 56.009 56.100 -0.051 0.000 0.991 202 R CB 1.285 31.494 30.300 -0.153 0.000 1.053 202 R HN 0.614 nan 8.270 nan 0.000 0.479 203 c N 6.222 124.903 118.600 0.135 0.000 2.340 203 c HA 0.628 5.200 4.570 0.003 0.000 0.323 203 c C -1.458 172.592 174.090 -0.068 0.000 1.260 203 c CA -0.702 55.691 56.329 0.106 0.000 1.464 203 c CB -0.548 41.965 42.510 0.005 0.000 2.156 203 c HN 0.894 nan 8.230 nan 0.000 0.476 204 W N 4.066 125.335 121.300 -0.051 0.000 2.627 204 W HA 0.676 5.339 4.660 0.004 0.000 0.339 204 W C -0.076 176.463 176.519 0.033 0.000 1.058 204 W CA -0.430 56.899 57.345 -0.026 0.000 1.223 204 W CB 1.692 30.957 29.460 -0.325 0.000 1.389 204 W HN 0.899 nan 8.180 nan 0.000 0.541 205 A N 3.897 126.986 122.820 0.449 0.000 2.353 205 A HA 0.867 5.189 4.320 0.003 0.000 0.299 205 A C -1.439 176.495 177.584 0.583 0.000 1.089 205 A CA -0.573 51.702 52.037 0.397 0.000 0.736 205 A CB 0.650 19.776 19.000 0.210 0.000 1.195 205 A HN 0.673 nan 8.150 nan 0.000 0.447 206 L N 1.078 122.571 121.223 0.449 0.000 2.309 206 L HA 0.757 5.099 4.340 0.003 0.000 0.261 206 L C 1.204 178.180 176.870 0.176 0.000 1.021 206 L CA -0.517 54.492 54.840 0.282 0.000 0.823 206 L CB 1.914 44.096 42.059 0.206 0.000 1.366 206 L HN 1.242 nan 8.230 nan 0.000 0.423 207 G N 1.472 110.269 108.800 -0.005 0.000 2.341 207 G HA2 -0.300 3.662 3.960 0.003 0.000 0.292 207 G HA3 -0.300 3.662 3.960 0.003 0.000 0.292 207 G C -0.356 174.586 174.900 0.071 0.000 1.021 207 G CA 0.714 45.806 45.100 -0.012 0.000 0.905 207 G HN 0.524 nan 8.290 nan 0.000 0.508 208 F N -1.593 118.436 119.950 0.131 0.000 2.432 208 F HA 0.856 5.385 4.527 0.003 0.000 0.329 208 F C -0.275 175.752 175.800 0.379 0.000 1.076 208 F CA -3.009 55.046 58.000 0.092 0.000 1.018 208 F CB 1.296 40.152 39.000 -0.239 0.000 1.201 208 F HN 0.153 nan 8.300 nan 0.000 0.489 209 Y N 3.195 123.814 120.300 0.531 0.000 2.442 209 Y HA 0.472 5.024 4.550 0.004 0.000 0.330 209 Y C -2.835 173.360 175.900 0.491 0.000 1.100 209 Y CA -2.386 56.031 58.100 0.529 0.000 1.034 209 Y CB 2.283 40.959 38.460 0.361 0.000 1.285 209 Y HN 0.520 nan 8.280 nan 0.000 0.440 210 P HA 0.106 nan 4.420 nan 0.000 0.280 210 P C -0.146 177.130 177.300 -0.041 0.000 1.278 210 P CA 0.570 63.303 63.100 -0.612 0.000 0.787 210 P CB 0.735 32.143 31.700 -0.486 0.000 1.163 211 A N -1.220 121.364 122.820 -0.394 0.000 2.123 211 A HA -0.038 4.284 4.320 0.003 0.000 0.214 211 A C 1.071 178.615 177.584 -0.065 0.000 1.152 211 A CA 0.675 52.476 52.037 -0.393 0.000 0.728 211 A CB -0.890 17.325 19.000 -1.308 0.000 0.814 211 A HN 0.562 nan 8.150 nan 0.000 0.464 212 E N 0.228 120.335 120.200 -0.156 0.000 2.376 212 E HA 0.449 4.801 4.350 0.003 0.000 0.266 212 E C -0.479 176.038 176.600 -0.139 0.000 1.009 212 E CA 0.376 56.680 56.400 -0.159 0.000 0.902 212 E CB 0.147 29.725 29.700 -0.203 0.000 0.972 212 E HN 0.414 nan 8.360 nan 0.000 0.439 213 I N 2.384 122.866 120.570 -0.147 0.000 2.897 213 I HA 0.318 4.490 4.170 0.003 0.000 0.299 213 I C -1.576 174.448 176.117 -0.154 0.000 1.527 213 I CA -0.314 60.880 61.300 -0.178 0.000 0.979 213 I CB 2.156 39.877 38.000 -0.465 0.000 1.360 213 I HN 0.516 nan 8.210 nan 0.000 0.495 214 T N 6.145 120.617 114.554 -0.138 0.000 3.050 214 T HA 0.486 4.838 4.350 0.003 0.000 0.310 214 T C -0.874 173.765 174.700 -0.101 0.000 0.978 214 T CA -0.391 61.646 62.100 -0.105 0.000 1.013 214 T CB 1.013 69.832 68.868 -0.082 0.000 1.000 214 T HN 0.283 nan 8.240 nan 0.000 0.447 215 L N 3.170 124.331 121.223 -0.104 0.000 2.289 215 L HA 0.683 5.024 4.340 0.003 0.000 0.285 215 L C 0.062 176.864 176.870 -0.113 0.000 1.049 215 L CA -0.629 54.132 54.840 -0.130 0.000 0.804 215 L CB 1.347 43.328 42.059 -0.131 0.000 1.195 215 L HN 0.574 nan 8.230 nan 0.000 0.428 216 T N 0.789 115.257 114.554 -0.142 0.000 2.937 216 T HA 0.314 4.666 4.350 0.003 0.000 0.297 216 T C -0.969 173.689 174.700 -0.070 0.000 0.991 216 T CA -0.545 61.524 62.100 -0.052 0.000 0.990 216 T CB 0.903 69.770 68.868 -0.002 0.000 0.991 216 T HN 0.316 nan 8.240 nan 0.000 0.440 217 W N 2.362 123.742 121.300 0.133 0.000 2.316 217 W HA 0.583 5.245 4.660 0.002 0.000 0.321 217 W C 0.536 177.172 176.519 0.195 0.000 1.203 217 W CA -0.228 57.222 57.345 0.176 0.000 1.214 217 W CB 0.894 30.432 29.460 0.131 0.000 1.169 217 W HN 0.519 nan 8.180 nan 0.000 0.561 218 Q N 3.088 123.225 119.800 0.562 0.000 2.340 218 Q HA 0.400 4.742 4.340 0.003 0.000 0.276 218 Q C -1.264 174.921 176.000 0.308 0.000 1.048 218 Q CA -1.005 55.008 55.803 0.351 0.000 0.832 218 Q CB 1.941 30.833 28.738 0.256 0.000 1.373 218 Q HN 0.583 nan 8.270 nan 0.000 0.409 219 R N 3.306 123.871 120.500 0.107 0.000 2.422 219 R HA 0.256 4.597 4.340 0.003 0.000 0.307 219 R C -1.100 175.146 176.300 -0.090 0.000 1.004 219 R CA -0.059 55.951 56.100 -0.150 0.000 0.882 219 R CB 0.575 30.656 30.300 -0.365 0.000 1.164 219 R HN 0.830 nan 8.270 nan 0.000 0.489 220 D N 3.508 123.870 120.400 -0.062 0.000 2.945 220 D HA -0.182 4.460 4.640 0.003 0.000 0.225 220 D C 0.747 177.046 176.300 -0.001 0.000 1.158 220 D CA 1.889 55.872 54.000 -0.029 0.000 0.805 220 D CB -1.194 39.574 40.800 -0.053 0.000 1.098 220 D HN 1.052 nan 8.370 nan 0.000 0.426 221 G N -0.741 108.073 108.800 0.023 0.000 2.213 221 G HA2 -0.290 3.672 3.960 0.003 0.000 0.236 221 G HA3 -0.290 3.672 3.960 0.003 0.000 0.236 221 G C -0.028 174.867 174.900 -0.009 0.000 0.991 221 G CA 0.247 45.352 45.100 0.007 0.000 0.629 221 G HN 0.463 nan 8.290 nan 0.000 0.517 222 E N 1.208 121.411 120.200 0.006 0.000 2.179 222 E HA 0.463 4.815 4.350 0.003 0.000 0.275 222 E C -1.198 175.427 176.600 0.042 0.000 0.945 222 E CA -0.901 55.505 56.400 0.010 0.000 0.792 222 E CB 1.075 30.780 29.700 0.009 0.000 1.125 222 E HN 0.225 nan 8.360 nan 0.000 0.397 223 D N 2.728 123.148 120.400 0.034 0.000 2.390 223 D HA -0.000 4.642 4.640 0.003 0.000 0.249 223 D C -0.007 176.353 176.300 0.100 0.000 1.144 223 D CA 0.042 54.083 54.000 0.069 0.000 0.880 223 D CB 0.627 41.446 40.800 0.031 0.000 1.182 223 D HN 0.131 nan 8.370 nan 0.000 0.451 224 Q N 2.209 122.109 119.800 0.168 0.000 3.254 224 Q HA 0.040 4.382 4.340 0.003 0.000 0.315 224 Q C 0.900 176.973 176.000 0.121 0.000 1.405 224 Q CA 0.021 55.921 55.803 0.162 0.000 0.966 224 Q CB -0.396 28.482 28.738 0.233 0.000 1.706 224 Q HN 0.479 nan 8.270 nan 0.000 0.525 225 T N 0.941 115.543 114.554 0.081 0.000 2.450 225 T HA -0.266 4.086 4.350 0.003 0.000 0.250 225 T C 1.161 175.890 174.700 0.047 0.000 1.264 225 T CA 1.620 63.754 62.100 0.055 0.000 1.191 225 T CB 0.040 68.928 68.868 0.033 0.000 0.862 225 T HN 0.513 nan 8.240 nan 0.000 0.411 226 Q N 0.590 120.411 119.800 0.035 0.000 2.212 226 Q HA 0.116 4.458 4.340 0.003 0.000 0.213 226 Q C 0.022 176.032 176.000 0.018 0.000 0.874 226 Q CA -0.007 55.809 55.803 0.022 0.000 0.965 226 Q CB 0.504 29.250 28.738 0.013 0.000 1.074 226 Q HN 0.493 nan 8.270 nan 0.000 0.473 227 D N 0.040 120.456 120.400 0.027 0.000 2.501 227 D HA 0.034 4.676 4.640 0.003 0.000 0.224 227 D C -0.206 176.085 176.300 -0.015 0.000 1.202 227 D CA 0.278 54.281 54.000 0.005 0.000 0.829 227 D CB 1.086 41.897 40.800 0.018 0.000 1.023 227 D HN -0.054 nan 8.370 nan 0.000 0.499 228 T N 0.674 115.239 114.554 0.018 0.000 2.809 228 T HA 0.244 4.596 4.350 0.003 0.000 0.284 228 T C -0.607 174.116 174.700 0.039 0.000 0.992 228 T CA -0.519 61.602 62.100 0.035 0.000 0.957 228 T CB 1.924 70.891 68.868 0.166 0.000 0.942 228 T HN -0.202 nan 8.240 nan 0.000 0.439 229 E N 3.681 123.904 120.200 0.038 0.000 2.373 229 E HA 0.547 4.899 4.350 0.003 0.000 0.267 229 E C -1.152 175.472 176.600 0.039 0.000 1.032 229 E CA -0.387 56.050 56.400 0.061 0.000 0.889 229 E CB 0.670 30.461 29.700 0.151 0.000 0.984 229 E HN 0.498 nan 8.360 nan 0.000 0.425 230 L N 4.786 125.928 121.223 -0.135 0.000 2.505 230 L HA 0.513 4.855 4.340 0.003 0.000 0.259 230 L C -1.365 175.192 176.870 -0.522 0.000 0.952 230 L CA -0.880 53.778 54.840 -0.304 0.000 0.840 230 L CB 1.946 43.916 42.059 -0.148 0.000 1.358 230 L HN 0.493 nan 8.230 nan 0.000 0.409 231 V N 0.074 119.503 119.914 -0.809 0.000 3.096 231 V HA 0.668 4.790 4.120 0.003 0.000 0.319 231 V C 0.069 175.937 176.094 -0.376 0.000 1.103 231 V CA -0.823 61.069 62.300 -0.680 0.000 1.016 231 V CB 1.566 32.781 31.823 -1.014 0.000 1.090 231 V HN 0.829 nan 8.190 nan 0.000 0.449 232 E N 0.558 120.614 120.200 -0.240 0.000 2.404 232 E HA 0.229 4.581 4.350 0.003 0.000 0.261 232 E C -0.327 176.221 176.600 -0.086 0.000 1.074 232 E CA -0.131 56.190 56.400 -0.132 0.000 0.917 232 E CB 0.636 30.287 29.700 -0.082 0.000 0.965 232 E HN 0.798 nan 8.360 nan 0.000 0.433 233 T N 3.195 117.738 114.554 -0.018 0.000 2.779 233 T HA 0.140 4.492 4.350 0.003 0.000 0.296 233 T C 0.169 174.943 174.700 0.124 0.000 0.938 233 T CA -0.200 61.953 62.100 0.088 0.000 1.119 233 T CB 0.078 69.011 68.868 0.108 0.000 0.891 233 T HN 0.360 nan 8.240 nan 0.000 0.526 234 R N 3.814 124.413 120.500 0.165 0.000 2.604 234 R HA 0.596 4.938 4.340 0.003 0.000 0.287 234 R C -3.050 173.381 176.300 0.219 0.000 0.970 234 R CA -2.445 53.756 56.100 0.168 0.000 0.946 234 R CB 0.960 31.328 30.300 0.115 0.000 1.127 234 R HN 0.249 nan 8.270 nan 0.000 0.473 235 P HA 0.087 nan 4.420 nan 0.000 0.281 235 P C -0.080 177.141 177.300 -0.132 0.000 1.252 235 P CA -0.191 62.855 63.100 -0.091 0.000 0.778 235 P CB 1.658 33.326 31.700 -0.054 0.000 0.895 236 A N 3.252 125.925 122.820 -0.244 0.000 2.119 236 A HA 0.245 4.566 4.320 0.003 0.000 0.217 236 A C 1.676 179.188 177.584 -0.120 0.000 1.153 236 A CA 1.314 53.266 52.037 -0.143 0.000 0.692 236 A CB -1.296 17.609 19.000 -0.158 0.000 0.799 236 A HN 0.716 nan 8.150 nan 0.000 0.458 237 G N -0.246 108.460 108.800 -0.157 0.000 2.176 237 G HA2 -0.253 3.709 3.960 0.003 0.000 0.232 237 G HA3 -0.253 3.709 3.960 0.003 0.000 0.232 237 G C 0.210 175.049 174.900 -0.102 0.000 0.986 237 G CA 0.863 45.901 45.100 -0.103 0.000 0.643 237 G HN 0.911 nan 8.290 nan 0.000 0.522 238 D N -1.211 119.109 120.400 -0.134 0.000 2.513 238 D HA 0.467 5.109 4.640 0.003 0.000 0.222 238 D C 1.601 177.829 176.300 -0.120 0.000 1.210 238 D CA 0.759 54.697 54.000 -0.102 0.000 0.825 238 D CB -0.134 40.616 40.800 -0.082 0.000 1.037 238 D HN 1.504 nan 8.370 nan 0.000 0.506 239 G N 0.010 108.698 108.800 -0.186 0.000 2.259 239 G HA2 -0.236 3.726 3.960 0.003 0.000 0.217 239 G HA3 -0.236 3.726 3.960 0.003 0.000 0.217 239 G C 0.545 175.303 174.900 -0.237 0.000 1.001 239 G CA 0.233 45.235 45.100 -0.164 0.000 0.627 239 G HN 0.800 nan 8.290 nan 0.000 0.501 240 T N -1.003 113.369 114.554 -0.304 0.000 2.897 240 T HA 0.797 5.148 4.350 0.003 0.000 0.278 240 T C -0.175 174.107 174.700 -0.696 0.000 0.981 240 T CA -0.620 61.328 62.100 -0.255 0.000 0.973 240 T CB 2.071 70.871 68.868 -0.113 0.000 1.092 240 T HN 0.421 nan 8.240 nan 0.000 0.543 241 F N -0.470 119.223 119.950 -0.428 0.000 2.611 241 F HA 0.612 5.141 4.527 0.004 0.000 0.324 241 F C 0.340 175.512 175.800 -1.045 0.000 1.061 241 F CA -1.031 56.582 58.000 -0.645 0.000 0.954 241 F CB 2.334 40.995 39.000 -0.565 0.000 1.301 241 F HN 0.565 nan 8.300 nan 0.000 0.482 242 Q N 0.856 120.498 119.800 -0.264 0.000 2.451 242 Q HA 0.684 5.026 4.340 0.003 0.000 0.281 242 Q C -1.460 174.758 176.000 0.362 0.000 1.099 242 Q CA -1.341 54.507 55.803 0.074 0.000 0.806 242 Q CB 3.797 32.649 28.738 0.190 0.000 1.419 242 Q HN 0.555 nan 8.270 nan 0.000 0.427 243 K N 1.205 121.910 120.400 0.509 0.000 2.598 243 K HA 0.409 4.731 4.320 0.003 0.000 0.271 243 K C -2.099 174.640 176.600 0.232 0.000 0.947 243 K CA -0.593 55.872 56.287 0.296 0.000 0.854 243 K CB 1.750 34.417 32.500 0.279 0.000 1.401 243 K HN 0.766 nan 8.250 nan 0.000 0.415 244 W N 1.399 122.629 121.300 -0.117 0.000 3.107 244 W HA 0.833 5.496 4.660 0.004 0.000 0.331 244 W C -1.913 174.461 176.519 -0.242 0.000 1.204 244 W CA -1.010 56.096 57.345 -0.397 0.000 1.184 244 W CB 1.410 30.152 29.460 -1.198 0.000 1.421 244 W HN 0.692 nan 8.180 nan 0.000 0.544 245 A N 1.451 124.456 122.820 0.308 0.000 2.475 245 A HA 0.942 5.264 4.320 0.003 0.000 0.301 245 A C -1.438 176.545 177.584 0.664 0.000 1.059 245 A CA -0.469 51.807 52.037 0.399 0.000 0.710 245 A CB 1.504 20.660 19.000 0.260 0.000 1.288 245 A HN 1.432 nan 8.150 nan 0.000 0.408 246 A N 0.447 123.553 122.820 0.476 0.000 2.515 246 A HA 0.903 5.225 4.320 0.003 0.000 0.296 246 A C -0.711 176.666 177.584 -0.346 0.000 1.094 246 A CA -0.098 51.971 52.037 0.054 0.000 0.718 246 A CB 1.519 20.506 19.000 -0.022 0.000 1.307 246 A HN 2.294 nan 8.150 nan 0.000 0.408 247 V N -1.110 118.384 119.914 -0.700 0.000 3.012 247 V HA 0.796 4.917 4.120 0.003 0.000 0.307 247 V C -0.186 175.550 176.094 -0.596 0.000 1.166 247 V CA -0.697 61.195 62.300 -0.680 0.000 0.974 247 V CB 0.996 32.235 31.823 -0.972 0.000 1.040 247 V HN 1.692 nan 8.190 nan 0.000 0.428 248 V N 1.247 120.905 119.914 -0.426 0.000 2.408 248 V HA 0.770 4.892 4.120 0.003 0.000 0.267 248 V C -0.065 175.777 176.094 -0.420 0.000 1.047 248 V CA -0.237 61.842 62.300 -0.367 0.000 0.937 248 V CB 0.833 32.510 31.823 -0.242 0.000 0.999 248 V HN 0.786 nan 8.190 nan 0.000 0.472 249 V N 7.049 126.691 119.914 -0.452 0.000 2.384 249 V HA 0.406 4.527 4.120 0.003 0.000 0.287 249 V C -2.189 173.806 176.094 -0.165 0.000 1.020 249 V CA -2.013 60.037 62.300 -0.417 0.000 0.850 249 V CB 1.784 33.280 31.823 -0.545 0.000 0.987 249 V HN 0.798 nan 8.190 nan 0.000 0.436 250 P HA 0.015 nan 4.420 nan 0.000 0.254 250 P C 0.324 177.649 177.300 0.042 0.000 1.186 250 P CA 0.181 63.294 63.100 0.022 0.000 0.868 250 P CB -0.151 31.603 31.700 0.090 0.000 0.856 251 S N 2.822 118.527 115.700 0.009 0.000 2.715 251 S HA 0.134 4.606 4.470 0.003 0.000 0.318 251 S C 1.538 176.186 174.600 0.080 0.000 1.242 251 S CA 0.423 58.655 58.200 0.053 0.000 1.044 251 S CB -0.392 62.838 63.200 0.049 0.000 0.760 251 S HN 0.860 nan 8.310 nan 0.000 0.501 252 G N 2.607 111.465 108.800 0.096 0.000 2.339 252 G HA2 -0.217 3.745 3.960 0.003 0.000 0.209 252 G HA3 -0.217 3.745 3.960 0.003 0.000 0.209 252 G C 0.175 175.144 174.900 0.115 0.000 1.015 252 G CA 0.045 45.202 45.100 0.094 0.000 0.635 252 G HN 0.713 nan 8.290 nan 0.000 0.499 253 E N 0.752 121.036 120.200 0.140 0.000 2.423 253 E HA 0.331 4.683 4.350 0.003 0.000 0.198 253 E C 1.297 178.062 176.600 0.274 0.000 1.038 253 E CA -0.117 56.390 56.400 0.177 0.000 1.011 253 E CB 0.319 30.125 29.700 0.176 0.000 1.118 253 E HN 0.516 nan 8.360 nan 0.000 0.451 254 E N 1.105 121.455 120.200 0.249 0.000 2.118 254 E HA -0.269 4.082 4.350 0.003 0.000 0.195 254 E C 1.970 178.794 176.600 0.374 0.000 0.992 254 E CA 1.345 57.927 56.400 0.302 0.000 0.804 254 E CB -0.115 29.767 29.700 0.304 0.000 0.741 254 E HN 0.437 nan 8.360 nan 0.000 0.458 255 Q N 0.345 120.317 119.800 0.287 0.000 2.291 255 Q HA -0.044 4.298 4.340 0.003 0.000 0.205 255 Q C 1.808 177.922 176.000 0.189 0.000 0.970 255 Q CA 0.841 56.783 55.803 0.231 0.000 0.876 255 Q CB -0.070 28.759 28.738 0.151 0.000 0.935 255 Q HN 0.129 nan 8.270 nan 0.000 0.455 256 R N -0.349 120.244 120.500 0.155 0.000 2.148 256 R HA -0.001 4.341 4.340 0.003 0.000 0.227 256 R C -0.058 176.214 176.300 -0.047 0.000 1.103 256 R CA 0.575 56.676 56.100 0.001 0.000 0.983 256 R CB 0.017 30.233 30.300 -0.141 0.000 0.874 256 R HN 0.279 nan 8.270 nan 0.000 0.451 257 Y N 0.376 120.786 120.300 0.184 0.000 2.301 257 Y HA 0.142 4.694 4.550 0.003 0.000 0.325 257 Y C 0.800 176.909 175.900 0.348 0.000 1.203 257 Y CA -0.205 58.063 58.100 0.280 0.000 1.255 257 Y CB 1.444 40.053 38.460 0.247 0.000 1.232 257 Y HN -0.078 nan 8.280 nan 0.000 0.501 258 T N -1.238 113.628 114.554 0.520 0.000 2.909 258 T HA 0.503 4.855 4.350 0.003 0.000 0.299 258 T C -1.366 173.291 174.700 -0.071 0.000 1.073 258 T CA -0.884 61.335 62.100 0.198 0.000 0.999 258 T CB 1.204 70.112 68.868 0.068 0.000 1.098 258 T HN 0.758 nan 8.240 nan 0.000 0.477 259 c N 3.342 121.634 118.600 -0.514 0.000 2.379 259 c HA 0.662 5.234 4.570 0.003 0.000 0.323 259 c C -0.584 173.077 174.090 -0.716 0.000 1.262 259 c CA -0.354 55.475 56.329 -0.833 0.000 1.581 259 c CB -0.508 41.386 42.510 -1.028 0.000 2.221 259 c HN 1.001 nan 8.230 nan 0.000 0.497 260 H N 4.094 122.990 119.070 -0.290 0.000 2.466 260 H HA 0.568 5.127 4.556 0.004 0.000 0.338 260 H C -0.824 174.408 175.328 -0.161 0.000 1.091 260 H CA -0.360 55.591 56.048 -0.162 0.000 1.207 260 H CB 1.833 31.531 29.762 -0.107 0.000 1.466 260 H HN 0.455 nan 8.280 nan 0.000 0.493 261 V N 3.759 123.650 119.914 -0.038 0.000 2.487 261 V HA 0.228 4.350 4.120 0.003 0.000 0.298 261 V C -0.299 175.782 176.094 -0.022 0.000 1.028 261 V CA -0.809 61.456 62.300 -0.057 0.000 0.860 261 V CB 2.002 33.780 31.823 -0.075 0.000 0.991 261 V HN 0.724 nan 8.190 nan 0.000 0.427 262 Q N 3.935 123.715 119.800 -0.033 0.000 2.333 262 Q HA 0.650 4.992 4.340 0.003 0.000 0.267 262 Q C -1.078 174.923 176.000 0.002 0.000 1.012 262 Q CA -0.608 55.183 55.803 -0.020 0.000 0.824 262 Q CB 2.639 31.352 28.738 -0.041 0.000 1.290 262 Q HN 0.828 nan 8.270 nan 0.000 0.449 263 H N 0.864 119.873 119.070 -0.101 0.000 3.060 263 H HA 0.016 4.574 4.556 0.003 0.000 0.330 263 H C -0.288 175.004 175.328 -0.060 0.000 1.305 263 H CA -0.199 55.780 56.048 -0.115 0.000 1.209 263 H CB 1.986 31.658 29.762 -0.150 0.000 1.913 263 H HN 0.903 nan 8.280 nan 0.000 0.534 264 E N 2.060 121.920 120.200 -0.566 0.000 2.209 264 E HA -0.092 4.260 4.350 0.003 0.000 0.196 264 E C 1.403 178.003 176.600 -0.001 0.000 0.993 264 E CA 1.439 57.684 56.400 -0.258 0.000 0.819 264 E CB -0.227 29.282 29.700 -0.318 0.000 0.745 264 E HN 0.726 nan 8.360 nan 0.000 0.477 265 G N 0.612 109.570 108.800 0.263 0.000 2.572 265 G HA2 0.015 3.977 3.960 0.003 0.000 0.216 265 G HA3 0.015 3.977 3.960 0.003 0.000 0.216 265 G C 0.647 175.649 174.900 0.170 0.000 1.133 265 G CA -0.186 45.074 45.100 0.268 0.000 0.791 265 G HN 0.086 nan 8.290 nan 0.000 0.538 266 L N 1.644 122.961 121.223 0.157 0.000 2.290 266 L HA 0.241 4.583 4.340 0.003 0.000 0.284 266 L C -1.025 175.878 176.870 0.056 0.000 1.078 266 L CA -1.618 53.275 54.840 0.089 0.000 0.815 266 L CB 1.663 43.767 42.059 0.076 0.000 1.162 266 L HN -0.021 nan 8.230 nan 0.000 0.435 267 P HA -0.033 nan 4.420 nan 0.000 0.242 267 P C -0.163 177.151 177.300 0.022 0.000 1.197 267 P CA 0.718 63.836 63.100 0.030 0.000 0.765 267 P CB 0.368 32.085 31.700 0.029 0.000 0.936 268 K N -0.329 120.086 120.400 0.025 0.000 2.610 268 K HA 0.348 4.670 4.320 0.003 0.000 0.267 268 K C -3.169 173.444 176.600 0.023 0.000 0.943 268 K CA -1.612 54.686 56.287 0.019 0.000 0.862 268 K CB 1.416 33.927 32.500 0.019 0.000 1.376 268 K HN -0.350 nan 8.250 nan 0.000 0.412 269 P HA 0.079 nan 4.420 nan 0.000 0.267 269 P C -0.768 176.549 177.300 0.029 0.000 1.200 269 P CA -0.055 63.060 63.100 0.026 0.000 0.772 269 P CB 0.446 32.165 31.700 0.031 0.000 0.855 270 L N 1.421 122.652 121.223 0.014 0.000 2.387 270 L HA 0.569 4.911 4.340 0.003 0.000 0.266 270 L C 0.428 177.266 176.870 -0.053 0.000 1.059 270 L CA -0.354 54.480 54.840 -0.011 0.000 0.801 270 L CB 1.204 43.249 42.059 -0.024 0.000 1.223 270 L HN 0.259 nan 8.230 nan 0.000 0.456 271 T N 2.511 117.007 114.554 -0.095 0.000 2.949 271 T HA 0.563 4.915 4.350 0.003 0.000 0.300 271 T C -0.644 173.955 174.700 -0.168 0.000 0.988 271 T CA -0.429 61.531 62.100 -0.234 0.000 0.993 271 T CB 1.025 69.817 68.868 -0.126 0.000 0.984 271 T HN 0.252 nan 8.240 nan 0.000 0.442 272 L N 3.380 124.470 121.223 -0.220 0.000 2.341 272 L HA 0.673 5.015 4.340 0.003 0.000 0.278 272 L C 0.213 177.080 176.870 -0.004 0.000 1.005 272 L CA -0.979 53.813 54.840 -0.081 0.000 0.818 272 L CB 2.068 44.092 42.059 -0.059 0.000 1.259 272 L HN 0.331 nan 8.230 nan 0.000 0.418 273 R N 1.418 121.966 120.500 0.080 0.000 2.778 273 R HA 0.251 4.593 4.340 0.003 0.000 0.277 273 R C -0.809 175.639 176.300 0.246 0.000 0.977 273 R CA -0.706 55.501 56.100 0.178 0.000 0.950 273 R CB 2.478 32.855 30.300 0.128 0.000 1.165 273 R HN 0.682 nan 8.270 nan 0.000 0.474 274 W N 5.444 126.832 121.300 0.147 0.000 1.839 274 W HA 0.037 4.699 4.660 0.003 0.000 0.489 274 W C -0.823 175.743 176.519 0.080 0.000 0.789 274 W CA 0.505 57.928 57.345 0.130 0.000 1.900 274 W CB -0.052 29.501 29.460 0.155 0.000 1.773 274 W HN 0.712 nan 8.180 nan 0.000 0.251 275 E N 3.878 123.927 120.200 -0.252 0.000 2.427 275 E HA 0.360 4.712 4.350 0.003 0.000 0.279 275 E C -2.994 173.479 176.600 -0.212 0.000 1.120 275 E CA -1.946 54.268 56.400 -0.310 0.000 0.869 275 E CB 0.898 30.515 29.700 -0.139 0.000 1.393 275 E HN -0.131 nan 8.360 nan 0.000 0.443 276 P HA 0.243 nan 4.420 nan 0.000 0.270 276 P C -0.095 177.166 177.300 -0.065 0.000 1.242 276 P CA 1.326 64.356 63.100 -0.116 0.000 0.768 276 P CB 0.575 32.213 31.700 -0.103 0.000 0.820 277 G N 2.155 110.929 108.800 -0.043 0.000 2.683 277 G HA2 -0.015 3.947 3.960 0.003 0.000 0.234 277 G HA3 -0.015 3.947 3.960 0.003 0.000 0.234 277 G C 0.349 175.245 174.900 -0.008 0.000 1.135 277 G CA 0.019 45.108 45.100 -0.019 0.000 0.975 277 G HN 0.431 nan 8.290 nan 0.000 0.511 278 S N -2.001 113.701 115.700 0.004 0.000 3.227 278 S HA 0.361 4.833 4.470 0.003 0.000 0.128 278 S C 1.210 175.846 174.600 0.060 0.000 0.784 278 S CA 0.991 59.205 58.200 0.023 0.000 1.586 278 S CB -0.347 62.867 63.200 0.022 0.000 1.028 278 S HN 2.365 nan 8.310 nan 0.000 0.649 279 G N 0.582 109.424 108.800 0.070 0.000 2.507 279 G HA2 0.447 4.409 3.960 0.003 0.000 0.225 279 G HA3 0.447 4.409 3.960 0.003 0.000 0.225 279 G C 0.106 175.101 174.900 0.160 0.000 1.078 279 G CA 0.124 45.314 45.100 0.150 0.000 0.939 279 G HN 1.313 nan 8.290 nan 0.000 0.538 280 G N -0.951 107.865 108.800 0.026 0.000 3.250 280 G HA2 0.551 4.513 3.960 0.003 0.000 0.235 280 G HA3 0.551 4.513 3.960 0.003 0.000 0.235 280 G C 0.245 175.031 174.900 -0.190 0.000 3.899 280 G CA 0.728 45.784 45.100 -0.074 0.000 0.435 280 G HN 1.577 nan 8.290 nan 0.000 0.310 281 G N 0.342 109.079 108.800 -0.105 0.000 5.084 281 G HA2 0.505 4.467 3.960 0.003 0.000 0.241 281 G HA3 0.505 4.467 3.960 0.003 0.000 0.241 281 G C 0.594 175.457 174.900 -0.062 0.000 0.918 281 G CA 0.294 45.330 45.100 -0.106 0.000 0.754 281 G HN 1.209 nan 8.290 nan 0.000 0.478 282 L N -1.202 119.992 121.223 -0.049 0.000 2.872 282 L HA 0.425 4.767 4.340 0.003 0.000 0.245 282 L C 0.755 177.615 176.870 -0.017 0.000 1.211 282 L CA -0.569 54.255 54.840 -0.026 0.000 1.013 282 L CB -0.232 41.814 42.059 -0.022 0.000 1.326 282 L HN 0.089 nan 8.230 nan 0.000 0.525 283 N N -1.618 117.064 118.700 -0.031 0.000 2.234 283 N HA 0.048 4.790 4.740 0.003 0.000 0.227 283 N C -0.491 175.007 175.510 -0.020 0.000 1.151 283 N CA -0.123 52.915 53.050 -0.020 0.000 0.865 283 N CB -0.022 38.447 38.487 -0.030 0.000 1.066 283 N HN 0.284 nan 8.380 nan 0.000 0.515 284 D N 0.867 121.255 120.400 -0.019 0.000 3.035 284 D HA 0.307 4.949 4.640 0.003 0.000 0.290 284 D C 1.002 177.306 176.300 0.005 0.000 1.360 284 D CA -0.256 53.735 54.000 -0.015 0.000 0.862 284 D CB 0.394 41.179 40.800 -0.025 0.000 1.078 284 D HN 0.489 nan 8.370 nan 0.000 0.487 285 I N -4.958 115.628 120.570 0.026 0.000 2.872 285 I HA 0.479 4.651 4.170 0.003 0.000 0.284 285 I C -0.041 176.143 176.117 0.112 0.000 0.511 285 I CA -0.798 60.542 61.300 0.066 0.000 3.156 285 I CB 0.289 38.334 38.000 0.075 0.000 1.529 285 I HN -0.144 nan 8.210 nan 0.000 0.540 286 F N 0.000 119.940 119.950 -0.017 0.000 2.286 286 F HA 0.000 4.529 4.527 0.003 0.000 0.279 286 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 286 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 286 F HN 0.000 nan 8.300 nan 0.000 0.574