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 2ys6_1_A DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSHXMN VLVIGRGGRE HAIAWKAAQS PLVGKLYVAP GNPGIADVAE DATA SEQUENCE LVHIDELDIE ALVQFAKQQA IDLTIVGPEA PLASGIVDRF MAEGLRIFGP DATA SEQUENCE SQRAALIEGS KAFAKELMKK YGIPTADHAA FTSYEEAKAY IEQKGAPIVI DATA SEQUENCE KADGXXXXKG VTVAQTVEEA LAAAKAALVD GQFGTAGSQV VIEEYLEGEE DATA SEQUENCE FSFMAFVNGE KVYPLAIAQD HKRAYDGDEG PNTGGMGAYS PVPQISDEMM DATA SEQUENCE DAALEAILRP AAKALAAEGR PFLGVLYAGL MATANGPKVI EFNARFGDPE DATA SEQUENCE AQVVLPRLKT DLVEAVLAVM DGKELELEWT DEAVLGVVLA AKGYPGAYER DATA SEQUENCE GAEIRGLDRI SPDALLFHAG TKREGGAWYT NGGRVLLLAA KGETLAKAKE DATA SEQUENCE KAYEQLAAID CDGLFYRRDI GRRAIE 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.499 175.510 -0.018 0.000 1.280 -7 N CA 0.000 53.051 53.050 0.002 0.000 0.885 -7 N CB 0.000 38.494 38.487 0.012 0.000 1.341 -6 L N 1.866 123.070 121.223 -0.032 0.000 2.313 -6 L HA 0.343 4.690 4.340 0.011 0.000 0.282 -6 L C -0.762 175.998 176.870 -0.183 0.000 1.092 -6 L CA -0.356 54.398 54.840 -0.142 0.000 0.831 -6 L CB 0.236 42.210 42.059 -0.141 0.000 1.159 -6 L HN 0.402 nan 8.230 nan 0.000 0.442 -5 Y N 4.577 124.670 120.300 -0.345 0.000 2.359 -5 Y HA 0.423 4.979 4.550 0.011 0.000 0.334 -5 Y C -0.851 174.674 175.900 -0.625 0.000 1.058 -5 Y CA -0.071 57.839 58.100 -0.316 0.000 1.244 -5 Y CB 0.418 38.755 38.460 -0.206 0.000 1.187 -5 Y HN 0.288 nan 8.280 nan 0.000 0.510 -4 F N 1.783 121.133 119.950 -1.001 0.000 2.650 -4 F HA 0.361 4.894 4.527 0.010 0.000 0.320 -4 F C -0.512 174.616 175.800 -1.120 0.000 1.091 -4 F CA -1.402 56.070 58.000 -0.880 0.000 0.962 -4 F CB 1.065 39.833 39.000 -0.387 0.000 1.363 -4 F HN 0.260 nan 8.300 nan 0.000 0.482 -3 Q N 1.230 120.859 119.800 -0.286 0.000 2.247 -3 Q HA 0.253 4.599 4.340 0.011 0.000 0.288 -3 Q C -0.042 175.920 176.000 -0.063 0.000 1.079 -3 Q CA -0.173 55.580 55.803 -0.083 0.000 0.932 -3 Q CB 0.456 29.222 28.738 0.047 0.000 1.133 -3 Q HN 0.604 nan 8.270 nan 0.000 0.377 -2 S N 2.821 118.511 115.700 -0.018 0.000 2.632 -2 S HA 0.435 4.911 4.470 0.011 0.000 0.267 -2 S C -0.222 174.461 174.600 0.139 0.000 1.276 -2 S CA -0.591 57.627 58.200 0.031 0.000 0.998 -2 S CB 0.614 63.818 63.200 0.008 0.000 0.953 -2 S HN 0.800 nan 8.310 nan 0.000 0.547 2 N N 1.602 120.329 118.700 0.045 0.000 2.488 2 N HA 0.533 5.280 4.740 0.011 0.000 0.274 2 N C -1.116 174.466 175.510 0.121 0.000 1.111 2 N CA -0.417 52.693 53.050 0.100 0.000 0.974 2 N CB 1.503 40.092 38.487 0.170 0.000 1.089 2 N HN 0.217 nan 8.380 nan 0.000 0.465 3 V N 2.604 122.604 119.914 0.143 0.000 2.604 3 V HA 0.408 4.535 4.120 0.011 0.000 0.305 3 V C -0.654 175.578 176.094 0.231 0.000 1.043 3 V CA -0.849 61.526 62.300 0.123 0.000 0.888 3 V CB 1.664 33.506 31.823 0.031 0.000 0.995 3 V HN 0.441 nan 8.190 nan 0.000 0.429 4 L N 6.082 127.435 121.223 0.217 0.000 2.322 4 L HA 0.758 5.104 4.340 0.011 0.000 0.281 4 L C -0.610 176.338 176.870 0.130 0.000 1.014 4 L CA -0.042 54.938 54.840 0.234 0.000 0.815 4 L CB 1.867 44.088 42.059 0.271 0.000 1.247 4 L HN 0.433 nan 8.230 nan 0.000 0.421 5 V N 6.048 126.024 119.914 0.104 0.000 2.435 5 V HA 0.463 4.589 4.120 0.011 0.000 0.290 5 V C 0.167 176.287 176.094 0.043 0.000 1.030 5 V CA -0.649 61.693 62.300 0.069 0.000 0.881 5 V CB 1.544 33.407 31.823 0.067 0.000 0.983 5 V HN 0.543 nan 8.190 nan 0.000 0.445 6 I N 4.232 124.816 120.570 0.024 0.000 2.342 6 I HA 0.772 4.948 4.170 0.011 0.000 0.291 6 I C 0.751 176.881 176.117 0.022 0.000 1.010 6 I CA 0.490 61.791 61.300 0.002 0.000 1.308 6 I CB 0.693 38.666 38.000 -0.045 0.000 1.400 6 I HN 0.904 nan 8.210 nan 0.000 0.488 7 G N 6.354 115.167 108.800 0.021 0.000 2.353 7 G HA2 0.031 3.997 3.960 0.011 0.000 0.424 7 G HA3 0.031 3.997 3.960 0.011 0.000 0.424 7 G C -0.205 174.718 174.900 0.040 0.000 1.320 7 G CA -0.363 44.758 45.100 0.036 0.000 0.995 7 G HN 0.833 nan 8.290 nan 0.000 0.580 8 R N -0.744 119.786 120.500 0.050 0.000 2.526 8 R HA 0.500 4.847 4.340 0.011 0.000 0.346 8 R C 0.765 177.106 176.300 0.069 0.000 0.926 8 R CA 0.672 56.806 56.100 0.058 0.000 1.147 8 R CB 0.613 30.949 30.300 0.060 0.000 1.629 8 R HN 1.337 nan 8.270 nan 0.000 0.516 9 G N -0.561 108.279 108.800 0.067 0.000 2.887 9 G HA2 0.443 4.410 3.960 0.011 0.000 0.277 9 G HA3 0.443 4.410 3.960 0.011 0.000 0.277 9 G C 0.550 175.501 174.900 0.085 0.000 1.346 9 G CA -0.432 44.707 45.100 0.064 0.000 1.058 9 G HN 0.061 nan 8.290 nan 0.000 0.535 10 G N -0.779 108.055 108.800 0.057 0.000 2.422 10 G HA2 -0.183 3.783 3.960 0.011 0.000 0.218 10 G HA3 -0.183 3.783 3.960 0.011 0.000 0.218 10 G C 1.681 176.526 174.900 -0.092 0.000 1.146 10 G CA 1.178 46.309 45.100 0.050 0.000 0.769 10 G HN 0.626 nan 8.290 nan 0.000 0.547 11 R N 0.617 121.056 120.500 -0.101 0.000 2.096 11 R HA -0.131 4.216 4.340 0.011 0.000 0.240 11 R C 2.298 178.527 176.300 -0.118 0.000 1.139 11 R CA 2.000 58.006 56.100 -0.156 0.000 0.952 11 R CB -0.275 29.996 30.300 -0.049 0.000 0.854 11 R HN 0.322 nan 8.270 nan 0.000 0.436 12 E N -0.798 119.399 120.200 -0.005 0.000 2.107 12 E HA -0.150 4.206 4.350 0.011 0.000 0.191 12 E C 1.776 178.441 176.600 0.108 0.000 0.982 12 E CA 1.368 57.793 56.400 0.040 0.000 0.809 12 E CB -0.334 29.401 29.700 0.058 0.000 0.756 12 E HN 0.583 nan 8.360 nan 0.000 0.459 13 H N -0.220 118.874 119.070 0.040 0.000 2.352 13 H HA -0.155 4.404 4.556 0.006 0.000 0.299 13 H C 1.939 177.382 175.328 0.192 0.000 1.097 13 H CA 1.212 57.355 56.048 0.157 0.000 1.311 13 H CB 0.129 30.056 29.762 0.275 0.000 1.377 13 H HN 0.246 nan 8.280 nan 0.000 0.504 14 A N 0.688 123.489 122.820 -0.033 0.000 1.873 14 A HA -0.112 4.214 4.320 0.011 0.000 0.215 14 A C 2.442 180.051 177.584 0.041 0.000 1.186 14 A CA 1.468 53.338 52.037 -0.278 0.000 0.616 14 A CB -0.653 17.747 19.000 -0.999 0.000 0.823 14 A HN 0.473 nan 8.150 nan 0.000 0.442 15 I N -0.139 120.390 120.570 -0.069 0.000 2.286 15 I HA -0.269 3.907 4.170 0.011 0.000 0.248 15 I C 2.902 179.048 176.117 0.049 0.000 1.115 15 I CA 1.013 62.277 61.300 -0.059 0.000 1.392 15 I CB -0.260 37.700 38.000 -0.067 0.000 1.065 15 I HN 0.357 nan 8.210 nan 0.000 0.418 16 A N 0.182 123.076 122.820 0.123 0.000 1.898 16 A HA -0.251 4.075 4.320 0.011 0.000 0.216 16 A C 2.100 179.790 177.584 0.177 0.000 1.181 16 A CA 1.355 53.469 52.037 0.129 0.000 0.620 16 A CB -1.145 17.933 19.000 0.130 0.000 0.819 16 A HN 0.665 nan 8.150 nan 0.000 0.442 17 W N 0.995 122.385 121.300 0.151 0.000 2.355 17 W HA -0.146 4.510 4.660 -0.006 0.000 0.309 17 W C 2.012 178.582 176.519 0.085 0.000 1.206 17 W CA 2.069 59.513 57.345 0.165 0.000 1.284 17 W CB -0.025 29.612 29.460 0.295 0.000 1.145 17 W HN 0.097 nan 8.180 nan 0.000 0.502 18 K N 0.430 120.734 120.400 -0.160 0.000 2.002 18 K HA -0.162 4.165 4.320 0.011 0.000 0.209 18 K C 2.261 178.694 176.600 -0.278 0.000 1.048 18 K CA 1.667 57.709 56.287 -0.408 0.000 0.930 18 K CB -1.127 31.253 32.500 -0.200 0.000 0.714 18 K HN 0.248 nan 8.250 nan 0.000 0.438 19 A N 1.494 124.228 122.820 -0.143 0.000 1.915 19 A HA -0.248 4.078 4.320 0.011 0.000 0.220 19 A C 2.329 179.837 177.584 -0.127 0.000 1.198 19 A CA 2.607 54.575 52.037 -0.115 0.000 0.647 19 A CB -0.803 18.163 19.000 -0.057 0.000 0.825 19 A HN 0.413 nan 8.150 nan 0.000 0.456 20 A N -1.410 121.337 122.820 -0.122 0.000 2.125 20 A HA -0.132 4.195 4.320 0.011 0.000 0.219 20 A C 1.944 179.442 177.584 -0.143 0.000 1.156 20 A CA 1.525 53.498 52.037 -0.107 0.000 0.671 20 A CB -0.397 18.569 19.000 -0.057 0.000 0.794 20 A HN 0.718 nan 8.150 nan 0.000 0.459 21 Q N -0.554 119.115 119.800 -0.219 0.000 2.392 21 Q HA 0.122 4.468 4.340 0.011 0.000 0.203 21 Q C 0.596 176.503 176.000 -0.155 0.000 0.917 21 Q CA 0.043 55.717 55.803 -0.214 0.000 0.939 21 Q CB 0.275 28.808 28.738 -0.341 0.000 1.063 21 Q HN 0.472 nan 8.270 nan 0.000 0.516 22 S N 2.150 117.765 115.700 -0.142 0.000 2.516 22 S HA 0.070 4.546 4.470 0.011 0.000 0.282 22 S C -1.507 173.050 174.600 -0.072 0.000 1.286 22 S CA -1.406 56.728 58.200 -0.110 0.000 1.066 22 S CB 0.677 63.809 63.200 -0.115 0.000 0.884 22 S HN 0.098 nan 8.310 nan 0.000 0.491 23 P HA -0.046 nan 4.420 nan 0.000 0.228 23 P C 0.899 178.200 177.300 0.002 0.000 1.151 23 P CA 0.446 63.534 63.100 -0.020 0.000 0.770 23 P CB 0.090 31.780 31.700 -0.017 0.000 0.786 24 L N -1.186 120.022 121.223 -0.024 0.000 2.492 24 L HA 0.041 4.387 4.340 0.011 0.000 0.223 24 L C 1.145 178.013 176.870 -0.004 0.000 1.132 24 L CA 0.598 55.426 54.840 -0.020 0.000 0.850 24 L CB -0.754 41.264 42.059 -0.068 0.000 0.966 24 L HN -0.222 nan 8.230 nan 0.000 0.454 25 V N -0.870 119.031 119.914 -0.022 0.000 2.532 25 V HA 0.601 4.727 4.120 0.011 0.000 0.295 25 V C 1.047 177.107 176.094 -0.058 0.000 1.041 25 V CA 0.080 62.355 62.300 -0.042 0.000 0.926 25 V CB 1.271 33.054 31.823 -0.067 0.000 0.992 25 V HN 0.249 nan 8.190 nan 0.000 0.457 26 G N 3.943 112.686 108.800 -0.096 0.000 2.805 26 G HA2 0.206 4.172 3.960 0.011 0.000 0.214 26 G HA3 0.206 4.172 3.960 0.011 0.000 0.214 26 G C 0.263 175.053 174.900 -0.185 0.000 1.220 26 G CA -0.072 44.898 45.100 -0.216 0.000 0.854 26 G HN 0.547 nan 8.290 nan 0.000 0.623 27 K N -0.296 120.017 120.400 -0.145 0.000 2.318 27 K HA 0.662 4.989 4.320 0.011 0.000 0.249 27 K C -2.028 174.437 176.600 -0.225 0.000 0.942 27 K CA -0.748 55.402 56.287 -0.230 0.000 0.808 27 K CB 2.887 35.247 32.500 -0.233 0.000 1.189 27 K HN 0.116 nan 8.250 nan 0.000 0.428 28 L N 3.051 124.058 121.223 -0.360 0.000 2.441 28 L HA 0.438 4.785 4.340 0.011 0.000 0.270 28 L C -1.913 174.781 176.870 -0.294 0.000 0.973 28 L CA -0.442 54.284 54.840 -0.190 0.000 0.842 28 L CB 0.909 42.899 42.059 -0.114 0.000 1.239 28 L HN 0.544 nan 8.230 nan 0.000 0.406 29 Y N 3.569 123.897 120.300 0.047 0.000 2.468 29 Y HA 0.805 5.368 4.550 0.021 0.000 0.342 29 Y C -0.268 175.627 175.900 -0.007 0.000 1.021 29 Y CA -0.984 57.133 58.100 0.028 0.000 1.079 29 Y CB 2.278 40.808 38.460 0.118 0.000 1.226 29 Y HN 0.269 nan 8.280 nan 0.000 0.460 30 V N 1.691 121.659 119.914 0.089 0.000 2.638 30 V HA 0.827 4.953 4.120 0.011 0.000 0.306 30 V C -0.767 175.303 176.094 -0.040 0.000 1.052 30 V CA -1.017 61.299 62.300 0.027 0.000 0.885 30 V CB 1.537 33.371 31.823 0.017 0.000 0.999 30 V HN 0.852 nan 8.190 nan 0.000 0.424 31 A N 6.255 129.039 122.820 -0.060 0.000 2.332 31 A HA 0.841 5.167 4.320 0.011 0.000 0.300 31 A C -2.041 175.522 177.584 -0.035 0.000 1.153 31 A CA -1.507 50.469 52.037 -0.102 0.000 0.764 31 A CB 1.753 20.648 19.000 -0.176 0.000 1.174 31 A HN 0.600 nan 8.150 nan 0.000 0.467 32 P HA 0.164 nan 4.420 nan 0.000 0.245 32 P C 1.019 178.336 177.300 0.029 0.000 1.203 32 P CA 1.241 64.347 63.100 0.010 0.000 0.792 32 P CB 0.351 32.083 31.700 0.054 0.000 0.997 33 G N 1.531 110.346 108.800 0.026 0.000 2.601 33 G HA2 -0.211 3.755 3.960 0.011 0.000 0.261 33 G HA3 -0.211 3.755 3.960 0.011 0.000 0.261 33 G C -0.560 174.370 174.900 0.051 0.000 1.289 33 G CA 0.159 45.274 45.100 0.026 0.000 0.920 33 G HN 0.767 nan 8.290 nan 0.000 0.571 34 N N -1.881 116.844 118.700 0.041 0.000 3.116 34 N HA 0.622 5.368 4.740 0.011 0.000 0.244 34 N C -1.876 173.668 175.510 0.057 0.000 1.485 34 N CA -0.570 52.526 53.050 0.078 0.000 0.884 34 N CB 1.294 39.849 38.487 0.112 0.000 1.415 34 N HN 0.394 nan 8.380 nan 0.000 0.524 35 P HA 0.009 nan 4.420 nan 0.000 0.221 35 P C 1.142 178.478 177.300 0.060 0.000 1.150 35 P CA 1.561 64.740 63.100 0.132 0.000 0.800 35 P CB -0.180 31.626 31.700 0.176 0.000 0.787 36 G N 0.493 109.144 108.800 -0.249 0.000 2.421 36 G HA2 -0.148 3.819 3.960 0.011 0.000 0.217 36 G HA3 -0.148 3.819 3.960 0.011 0.000 0.217 36 G C 1.629 176.184 174.900 -0.576 0.000 1.143 36 G CA 0.213 44.845 45.100 -0.781 0.000 0.784 36 G HN 0.228 nan 8.290 nan 0.000 0.541 37 I N 1.595 121.837 120.570 -0.547 0.000 2.335 37 I HA -0.211 3.966 4.170 0.011 0.000 0.251 37 I C 3.185 179.175 176.117 -0.211 0.000 1.129 37 I CA 0.888 61.899 61.300 -0.482 0.000 1.402 37 I CB -0.279 37.576 38.000 -0.241 0.000 1.069 37 I HN 0.226 nan 8.210 nan 0.000 0.424 38 A N 0.559 123.308 122.820 -0.117 0.000 2.131 38 A HA -0.233 4.094 4.320 0.011 0.000 0.220 38 A C 1.757 179.320 177.584 -0.035 0.000 1.158 38 A CA 1.902 53.911 52.037 -0.047 0.000 0.665 38 A CB -0.540 18.457 19.000 -0.006 0.000 0.795 38 A HN 0.373 nan 8.150 nan 0.000 0.460 39 D N -0.785 119.587 120.400 -0.047 0.000 2.234 39 D HA -0.052 4.594 4.640 0.011 0.000 0.205 39 D C 1.866 178.183 176.300 0.028 0.000 0.962 39 D CA 1.683 55.685 54.000 0.003 0.000 0.855 39 D CB 0.040 40.853 40.800 0.022 0.000 0.951 39 D HN 0.535 nan 8.370 nan 0.000 0.500 40 V N -3.490 116.438 119.914 0.024 0.000 3.605 40 V HA 0.703 4.829 4.120 0.011 0.000 0.284 40 V C 0.461 176.563 176.094 0.013 0.000 1.386 40 V CA 0.182 62.526 62.300 0.074 0.000 1.053 40 V CB 0.124 32.078 31.823 0.220 0.000 0.857 40 V HN 0.060 nan 8.190 nan 0.000 0.436 41 A N -0.038 122.767 122.820 -0.025 0.000 2.601 41 A HA 0.656 4.982 4.320 0.011 0.000 0.291 41 A C -0.971 176.571 177.584 -0.070 0.000 1.075 41 A CA -0.492 51.509 52.037 -0.059 0.000 0.671 41 A CB 1.310 20.289 19.000 -0.036 0.000 1.277 41 A HN 0.325 nan 8.150 nan 0.000 0.417 42 E N 1.181 121.313 120.200 -0.113 0.000 2.229 42 E HA 0.504 4.860 4.350 0.011 0.000 0.283 42 E C -0.903 175.688 176.600 -0.016 0.000 1.030 42 E CA -0.389 55.972 56.400 -0.065 0.000 0.836 42 E CB 0.465 30.102 29.700 -0.106 0.000 1.068 42 E HN 0.531 nan 8.360 nan 0.000 0.401 43 L N 3.735 124.929 121.223 -0.049 0.000 2.395 43 L HA 0.358 4.705 4.340 0.011 0.000 0.269 43 L C -0.435 176.257 176.870 -0.296 0.000 1.133 43 L CA -0.873 53.900 54.840 -0.113 0.000 0.812 43 L CB 1.305 43.327 42.059 -0.061 0.000 1.125 43 L HN 0.374 nan 8.230 nan 0.000 0.452 44 V N 1.615 121.315 119.914 -0.355 0.000 2.483 44 V HA 0.202 4.328 4.120 0.011 0.000 0.297 44 V C -0.167 175.689 176.094 -0.397 0.000 1.027 44 V CA -0.712 61.290 62.300 -0.498 0.000 0.855 44 V CB 1.335 32.769 31.823 -0.648 0.000 0.995 44 V HN 0.599 nan 8.190 nan 0.000 0.424 45 H N 5.645 124.656 119.070 -0.098 0.000 2.966 45 H HA 0.439 5.001 4.556 0.010 0.000 0.217 45 H C -0.313 174.979 175.328 -0.060 0.000 1.906 45 H CA 0.116 56.130 56.048 -0.057 0.000 1.351 45 H CB -0.197 29.551 29.762 -0.024 0.000 1.722 45 H HN 0.440 nan 8.280 nan 0.000 0.562 46 I N 0.639 121.196 120.570 -0.021 0.000 2.498 46 I HA 0.077 4.253 4.170 0.011 0.000 0.290 46 I C 0.266 176.379 176.117 -0.006 0.000 1.032 46 I CA -1.002 60.284 61.300 -0.023 0.000 1.073 46 I CB 2.333 40.284 38.000 -0.081 0.000 1.251 46 I HN 0.082 nan 8.210 nan 0.000 0.426 47 D N 3.694 124.104 120.400 0.016 0.000 2.449 47 D HA -0.023 4.624 4.640 0.011 0.000 0.236 47 D C 1.042 177.351 176.300 0.014 0.000 1.149 47 D CA 0.445 54.458 54.000 0.021 0.000 0.878 47 D CB 1.056 41.872 40.800 0.027 0.000 1.198 47 D HN 0.492 nan 8.370 nan 0.000 0.446 48 E N 1.365 121.574 120.200 0.014 0.000 2.118 48 E HA -0.145 4.211 4.350 0.011 0.000 0.195 48 E C 1.401 178.007 176.600 0.010 0.000 0.992 48 E CA 0.980 57.385 56.400 0.008 0.000 0.804 48 E CB -0.052 29.656 29.700 0.013 0.000 0.741 48 E HN 0.521 nan 8.360 nan 0.000 0.458 49 L N 0.637 121.871 121.223 0.018 0.000 2.591 49 L HA 0.046 4.393 4.340 0.011 0.000 0.228 49 L C 0.607 177.494 176.870 0.029 0.000 1.133 49 L CA -0.070 54.782 54.840 0.020 0.000 0.880 49 L CB 0.216 42.287 42.059 0.020 0.000 1.033 49 L HN -0.011 nan 8.230 nan 0.000 0.450 50 D N 0.334 120.755 120.400 0.035 0.000 2.563 50 D HA 0.120 4.767 4.640 0.011 0.000 0.222 50 D C 1.094 177.433 176.300 0.065 0.000 1.145 50 D CA -0.024 54.001 54.000 0.042 0.000 1.001 50 D CB 0.522 41.344 40.800 0.037 0.000 1.049 50 D HN 0.069 nan 8.370 nan 0.000 0.515 51 I N 1.482 122.096 120.570 0.073 0.000 2.394 51 I HA -0.176 4.001 4.170 0.011 0.000 0.251 51 I C 2.097 178.296 176.117 0.137 0.000 1.136 51 I CA 0.875 62.249 61.300 0.123 0.000 1.425 51 I CB 0.198 38.262 38.000 0.107 0.000 1.079 51 I HN 0.176 nan 8.210 nan 0.000 0.425 52 E N 0.466 120.713 120.200 0.079 0.000 2.072 52 E HA -0.106 4.250 4.350 0.011 0.000 0.190 52 E C 2.324 178.953 176.600 0.049 0.000 0.982 52 E CA 1.309 57.739 56.400 0.050 0.000 0.803 52 E CB -0.381 29.337 29.700 0.030 0.000 0.755 52 E HN 0.441 nan 8.360 nan 0.000 0.453 53 A N 0.338 123.195 122.820 0.061 0.000 1.902 53 A HA -0.165 4.161 4.320 0.011 0.000 0.217 53 A C 2.204 179.857 177.584 0.115 0.000 1.181 53 A CA 1.254 53.334 52.037 0.071 0.000 0.623 53 A CB -0.709 18.326 19.000 0.057 0.000 0.818 53 A HN 0.245 nan 8.150 nan 0.000 0.443 54 L N -0.683 120.629 121.223 0.149 0.000 2.056 54 L HA -0.149 4.197 4.340 0.011 0.000 0.207 54 L C 2.524 179.538 176.870 0.239 0.000 1.078 54 L CA 0.957 55.950 54.840 0.254 0.000 0.749 54 L CB -0.548 41.691 42.059 0.301 0.000 0.901 54 L HN 0.241 nan 8.230 nan 0.000 0.433 55 V N -0.641 119.317 119.914 0.073 0.000 2.295 55 V HA -0.277 3.850 4.120 0.011 0.000 0.246 55 V C 2.593 178.575 176.094 -0.188 0.000 1.049 55 V CA 1.545 63.657 62.300 -0.313 0.000 1.024 55 V CB -0.480 31.204 31.823 -0.232 0.000 0.648 55 V HN 0.471 nan 8.190 nan 0.000 0.447 56 Q N -1.014 118.753 119.800 -0.056 0.000 2.046 56 Q HA -0.165 4.181 4.340 0.011 0.000 0.200 56 Q C 2.105 178.084 176.000 -0.035 0.000 0.975 56 Q CA 1.754 57.528 55.803 -0.048 0.000 0.836 56 Q CB -0.695 28.035 28.738 -0.012 0.000 0.896 56 Q HN 0.652 nan 8.270 nan 0.000 0.428 57 F N 1.455 121.354 119.950 -0.086 0.000 2.091 57 F HA -0.278 4.254 4.527 0.008 0.000 0.299 57 F C 2.123 177.839 175.800 -0.140 0.000 1.103 57 F CA 1.816 59.751 58.000 -0.109 0.000 1.228 57 F CB -0.275 38.668 39.000 -0.095 0.000 0.984 57 F HN 0.071 nan 8.300 nan 0.000 0.477 58 A N -0.056 122.727 122.820 -0.062 0.000 1.929 58 A HA -0.137 4.189 4.320 0.011 0.000 0.216 58 A C 2.228 179.664 177.584 -0.247 0.000 1.176 58 A CA 1.546 53.498 52.037 -0.142 0.000 0.628 58 A CB -0.576 18.411 19.000 -0.021 0.000 0.816 58 A HN 0.462 nan 8.150 nan 0.000 0.444 59 K N -0.776 119.478 120.400 -0.242 0.000 2.002 59 K HA -0.188 4.139 4.320 0.011 0.000 0.209 59 K C 2.379 178.851 176.600 -0.213 0.000 1.048 59 K CA 1.769 57.934 56.287 -0.203 0.000 0.930 59 K CB -0.187 32.208 32.500 -0.174 0.000 0.714 59 K HN 0.517 nan 8.250 nan 0.000 0.438 60 Q N 0.448 120.094 119.800 -0.257 0.000 2.079 60 Q HA -0.111 4.236 4.340 0.011 0.000 0.200 60 Q C 1.582 177.375 176.000 -0.345 0.000 0.974 60 Q CA 1.272 56.917 55.803 -0.264 0.000 0.840 60 Q CB 0.320 28.905 28.738 -0.256 0.000 0.898 60 Q HN 0.172 nan 8.270 nan 0.000 0.430 61 Q N -0.887 118.554 119.800 -0.598 0.000 2.322 61 Q HA 0.230 4.577 4.340 0.011 0.000 0.203 61 Q C -0.067 175.746 176.000 -0.312 0.000 0.923 61 Q CA 0.552 56.012 55.803 -0.573 0.000 0.949 61 Q CB 0.622 28.695 28.738 -1.107 0.000 1.039 61 Q HN 0.401 nan 8.270 nan 0.000 0.496 62 A N 1.073 123.751 122.820 -0.237 0.000 2.739 62 A HA -0.167 4.159 4.320 0.011 0.000 0.296 62 A C 0.120 177.665 177.584 -0.065 0.000 1.488 62 A CA 0.102 52.068 52.037 -0.118 0.000 0.746 62 A CB -2.032 16.925 19.000 -0.072 0.000 1.047 62 A HN 0.306 nan 8.150 nan 0.000 0.477 63 I N 1.186 121.711 120.570 -0.074 0.000 2.587 63 I HA 0.037 4.214 4.170 0.011 0.000 0.284 63 I C 1.174 177.314 176.117 0.040 0.000 1.134 63 I CA 0.276 61.591 61.300 0.025 0.000 1.410 63 I CB 0.161 38.213 38.000 0.087 0.000 1.392 63 I HN 0.429 nan 8.210 nan 0.000 0.545 64 D N 4.919 125.346 120.400 0.046 0.000 2.213 64 D HA 0.007 4.654 4.640 0.011 0.000 0.205 64 D C 0.404 176.721 176.300 0.029 0.000 0.961 64 D CA 1.079 55.096 54.000 0.028 0.000 0.853 64 D CB 0.677 41.486 40.800 0.015 0.000 0.967 64 D HN 0.240 nan 8.370 nan 0.000 0.496 65 L N 0.665 121.915 121.223 0.043 0.000 2.476 65 L HA 0.278 4.624 4.340 0.011 0.000 0.269 65 L C -1.167 175.751 176.870 0.080 0.000 0.965 65 L CA -0.232 54.626 54.840 0.030 0.000 0.845 65 L CB 2.302 44.331 42.059 -0.050 0.000 1.259 65 L HN -0.338 nan 8.230 nan 0.000 0.403 66 T N 6.242 120.858 114.554 0.104 0.000 2.795 66 T HA 0.652 5.008 4.350 0.011 0.000 0.282 66 T C -0.114 174.610 174.700 0.041 0.000 0.980 66 T CA -0.041 62.106 62.100 0.079 0.000 1.012 66 T CB 0.714 69.621 68.868 0.064 0.000 0.936 66 T HN 0.414 nan 8.240 nan 0.000 0.457 67 I N 2.982 123.586 120.570 0.057 0.000 2.378 67 I HA 0.386 4.563 4.170 0.011 0.000 0.291 67 I C -0.384 175.774 176.117 0.068 0.000 0.992 67 I CA -1.095 60.274 61.300 0.114 0.000 1.154 67 I CB 1.855 39.956 38.000 0.168 0.000 1.315 67 I HN 0.264 nan 8.210 nan 0.000 0.448 68 V N 5.895 125.834 119.914 0.043 0.000 2.383 68 V HA 0.293 4.419 4.120 0.011 0.000 0.275 68 V C 1.085 177.231 176.094 0.085 0.000 1.036 68 V CA -0.104 62.197 62.300 0.002 0.000 0.889 68 V CB 1.044 32.815 31.823 -0.086 0.000 0.985 68 V HN 1.024 nan 8.190 nan 0.000 0.459 69 G N 6.834 115.687 108.800 0.089 0.000 2.456 69 G HA2 0.055 4.022 3.960 0.011 0.000 0.213 69 G HA3 0.055 4.022 3.960 0.011 0.000 0.213 69 G C -1.682 173.293 174.900 0.124 0.000 1.215 69 G CA 0.480 45.661 45.100 0.135 0.000 0.805 69 G HN 0.617 nan 8.290 nan 0.000 0.537 70 P HA 0.238 nan 4.420 nan 0.000 0.280 70 P C 0.273 177.605 177.300 0.054 0.000 1.272 70 P CA -0.496 62.649 63.100 0.075 0.000 0.819 70 P CB 1.931 33.667 31.700 0.059 0.000 1.122 71 E N 0.673 120.908 120.200 0.058 0.000 2.158 71 E HA -0.095 4.261 4.350 0.011 0.000 0.191 71 E C 1.803 178.410 176.600 0.012 0.000 0.982 71 E CA 0.962 57.384 56.400 0.036 0.000 0.823 71 E CB -0.282 29.448 29.700 0.051 0.000 0.766 71 E HN 0.450 nan 8.360 nan 0.000 0.468 72 A N 2.036 124.867 122.820 0.018 0.000 1.892 72 A HA -0.149 4.177 4.320 0.011 0.000 0.218 72 A C -0.364 177.216 177.584 -0.007 0.000 1.188 72 A CA 1.638 53.681 52.037 0.010 0.000 0.631 72 A CB -1.651 17.361 19.000 0.021 0.000 0.822 72 A HN 0.249 nan 8.150 nan 0.000 0.447 73 P HA -0.168 nan 4.420 nan 0.000 0.216 73 P C 1.474 178.739 177.300 -0.058 0.000 1.153 73 P CA 1.085 64.164 63.100 -0.036 0.000 0.858 73 P CB -0.243 31.427 31.700 -0.050 0.000 0.789 74 L N -0.930 120.255 121.223 -0.064 0.000 2.027 74 L HA -0.115 4.232 4.340 0.011 0.000 0.206 74 L C 2.596 179.423 176.870 -0.072 0.000 1.074 74 L CA 1.640 56.425 54.840 -0.090 0.000 0.745 74 L CB -1.445 40.553 42.059 -0.103 0.000 0.898 74 L HN -0.077 nan 8.230 nan 0.000 0.433 75 A N -0.742 122.050 122.820 -0.046 0.000 2.019 75 A HA -0.150 4.177 4.320 0.011 0.000 0.219 75 A C 2.369 179.930 177.584 -0.039 0.000 1.164 75 A CA 1.887 53.900 52.037 -0.040 0.000 0.644 75 A CB -0.428 18.559 19.000 -0.022 0.000 0.805 75 A HN 0.383 nan 8.150 nan 0.000 0.449 76 S N -1.800 113.881 115.700 -0.032 0.000 2.593 76 S HA 0.365 4.842 4.470 0.011 0.000 0.217 76 S C 1.245 175.832 174.600 -0.023 0.000 0.966 76 S CA 0.738 58.924 58.200 -0.022 0.000 0.914 76 S CB 0.155 63.349 63.200 -0.010 0.000 0.776 76 S HN 1.616 nan 8.310 nan 0.000 0.523 77 G N 1.409 110.186 108.800 -0.039 0.000 2.140 77 G HA2 -0.212 3.754 3.960 0.011 0.000 0.211 77 G HA3 -0.212 3.754 3.960 0.011 0.000 0.211 77 G C 0.603 175.495 174.900 -0.014 0.000 1.013 77 G CA 0.233 45.313 45.100 -0.033 0.000 0.705 77 G HN 0.495 nan 8.290 nan 0.000 0.508 78 I N -0.314 120.232 120.570 -0.039 0.000 2.361 78 I HA -0.147 4.029 4.170 0.011 0.000 0.251 78 I C 2.501 178.592 176.117 -0.043 0.000 1.133 78 I CA 1.834 63.109 61.300 -0.041 0.000 1.413 78 I CB -0.017 37.877 38.000 -0.176 0.000 1.073 78 I HN 0.209 nan 8.210 nan 0.000 0.424 79 V N 1.339 121.197 119.914 -0.092 0.000 2.270 79 V HA -0.311 3.815 4.120 0.011 0.000 0.245 79 V C 1.899 178.004 176.094 0.019 0.000 1.043 79 V CA 2.468 64.723 62.300 -0.075 0.000 1.014 79 V CB -0.821 30.916 31.823 -0.143 0.000 0.645 79 V HN 0.469 nan 8.190 nan 0.000 0.447 80 D N -0.307 120.091 120.400 -0.003 0.000 2.127 80 D HA -0.215 4.432 4.640 0.011 0.000 0.190 80 D C 2.395 178.730 176.300 0.060 0.000 1.000 80 D CA 1.385 55.394 54.000 0.015 0.000 0.839 80 D CB -0.245 40.551 40.800 -0.007 0.000 0.955 80 D HN 0.183 nan 8.370 nan 0.000 0.446 81 R N -0.110 120.447 120.500 0.095 0.000 2.080 81 R HA -0.130 4.217 4.340 0.011 0.000 0.236 81 R C 2.359 178.761 176.300 0.170 0.000 1.137 81 R CA 0.959 57.134 56.100 0.126 0.000 0.943 81 R CB -1.201 29.193 30.300 0.156 0.000 0.846 81 R HN 0.280 nan 8.270 nan 0.000 0.431 82 F N 0.915 120.855 119.950 -0.017 0.000 2.091 82 F HA -0.163 4.369 4.527 0.009 0.000 0.299 82 F C 2.614 178.405 175.800 -0.015 0.000 1.103 82 F CA 1.384 59.377 58.000 -0.012 0.000 1.228 82 F CB -0.594 38.401 39.000 -0.008 0.000 0.984 82 F HN -0.016 nan 8.300 nan 0.000 0.477 83 M N -0.854 118.840 119.600 0.156 0.000 2.117 83 M HA -0.191 4.296 4.480 0.011 0.000 0.262 83 M C 2.411 178.730 176.300 0.031 0.000 1.065 83 M CA 1.755 57.099 55.300 0.073 0.000 1.114 83 M CB -0.540 32.087 32.600 0.045 0.000 1.361 83 M HN 0.146 nan 8.290 nan 0.000 0.408 84 A N -0.184 122.651 122.820 0.024 0.000 1.972 84 A HA -0.129 4.198 4.320 0.011 0.000 0.219 84 A C 1.821 179.392 177.584 -0.021 0.000 1.169 84 A CA 1.353 53.391 52.037 0.001 0.000 0.635 84 A CB -0.451 18.551 19.000 0.003 0.000 0.810 84 A HN 0.414 nan 8.150 nan 0.000 0.446 85 E N -1.060 119.114 120.200 -0.043 0.000 2.502 85 E HA 0.150 4.507 4.350 0.011 0.000 0.194 85 E C 1.222 177.773 176.600 -0.081 0.000 1.062 85 E CA 0.632 56.979 56.400 -0.089 0.000 0.867 85 E CB -0.283 29.313 29.700 -0.174 0.000 0.888 85 E HN 0.789 nan 8.360 nan 0.000 0.510 86 G N 1.498 110.273 108.800 -0.041 0.000 2.148 86 G HA2 -0.298 3.669 3.960 0.011 0.000 0.254 86 G HA3 -0.298 3.669 3.960 0.011 0.000 0.254 86 G C 0.177 175.063 174.900 -0.023 0.000 0.981 86 G CA 0.251 45.336 45.100 -0.026 0.000 0.670 86 G HN 0.229 nan 8.290 nan 0.000 0.528 87 L N 0.832 122.037 121.223 -0.029 0.000 2.276 87 L HA 0.474 4.821 4.340 0.011 0.000 0.286 87 L C 1.248 178.208 176.870 0.150 0.000 1.061 87 L CA -0.876 53.976 54.840 0.021 0.000 0.807 87 L CB 0.873 42.849 42.059 -0.138 0.000 1.177 87 L HN 0.071 nan 8.230 nan 0.000 0.429 88 R N 3.950 124.522 120.500 0.119 0.000 2.442 88 R HA 0.514 4.861 4.340 0.011 0.000 0.291 88 R C -0.684 175.703 176.300 0.144 0.000 1.069 88 R CA -0.117 56.045 56.100 0.104 0.000 1.022 88 R CB 0.937 31.267 30.300 0.051 0.000 0.976 88 R HN 0.542 nan 8.270 nan 0.000 0.443 89 I N 2.629 123.264 120.570 0.108 0.000 2.722 89 I HA 0.251 4.427 4.170 0.011 0.000 0.292 89 I C -1.626 174.548 176.117 0.096 0.000 1.267 89 I CA -0.909 60.432 61.300 0.068 0.000 1.036 89 I CB 1.765 39.761 38.000 -0.008 0.000 1.281 89 I HN 0.459 nan 8.210 nan 0.000 0.423 90 F N 7.093 126.974 119.950 -0.115 0.000 2.332 90 F HA 0.850 5.383 4.527 0.011 0.000 0.368 90 F C 0.075 175.789 175.800 -0.143 0.000 1.110 90 F CA -0.251 57.667 58.000 -0.136 0.000 1.087 90 F CB 0.981 39.890 39.000 -0.152 0.000 1.235 90 F HN 0.505 nan 8.300 nan 0.000 0.470 91 G N 6.053 114.559 108.800 -0.490 0.000 2.340 91 G HA2 0.291 4.258 3.960 0.011 0.000 0.300 91 G HA3 0.291 4.258 3.960 0.011 0.000 0.300 91 G C -3.547 171.030 174.900 -0.538 0.000 1.488 91 G CA -1.049 43.738 45.100 -0.522 0.000 0.878 91 G HN 0.305 nan 8.290 nan 0.000 0.618 92 P HA 0.367 nan 4.420 nan 0.000 0.282 92 P C 0.767 177.838 177.300 -0.382 0.000 1.249 92 P CA -0.009 62.659 63.100 -0.719 0.000 0.806 92 P CB 1.476 32.516 31.700 -1.101 0.000 0.984 93 S N 1.467 116.996 115.700 -0.285 0.000 2.542 93 S HA -0.153 4.323 4.470 0.011 0.000 0.287 93 S C 1.498 176.001 174.600 -0.162 0.000 1.315 93 S CA 0.192 58.286 58.200 -0.176 0.000 1.037 93 S CB -0.004 63.119 63.200 -0.128 0.000 0.822 93 S HN 0.621 nan 8.310 nan 0.000 0.513 94 Q N 2.130 121.859 119.800 -0.118 0.000 2.062 94 Q HA -0.247 4.100 4.340 0.011 0.000 0.209 94 Q C 2.412 178.341 176.000 -0.118 0.000 0.996 94 Q CA 2.119 57.859 55.803 -0.105 0.000 0.859 94 Q CB -0.142 28.548 28.738 -0.081 0.000 0.920 94 Q HN 0.838 nan 8.270 nan 0.000 0.415 95 R N -0.673 119.757 120.500 -0.117 0.000 2.105 95 R HA -0.152 4.194 4.340 0.011 0.000 0.239 95 R C 2.199 178.429 176.300 -0.116 0.000 1.135 95 R CA 1.221 57.239 56.100 -0.136 0.000 0.967 95 R CB -0.263 29.977 30.300 -0.100 0.000 0.861 95 R HN 0.316 nan 8.270 nan 0.000 0.442 96 A N 0.630 123.404 122.820 -0.077 0.000 1.930 96 A HA 0.064 4.391 4.320 0.011 0.000 0.215 96 A C 2.193 179.815 177.584 0.063 0.000 1.176 96 A CA 1.158 53.203 52.037 0.013 0.000 0.632 96 A CB -0.294 18.659 19.000 -0.078 0.000 0.819 96 A HN 0.355 nan 8.150 nan 0.000 0.445 97 A N -0.624 122.166 122.820 -0.050 0.000 2.168 97 A HA 0.100 4.427 4.320 0.011 0.000 0.215 97 A C 1.879 179.477 177.584 0.024 0.000 1.152 97 A CA 1.202 53.236 52.037 -0.005 0.000 0.716 97 A CB -0.513 18.442 19.000 -0.075 0.000 0.794 97 A HN 0.526 nan 8.150 nan 0.000 0.465 98 L N -0.555 120.645 121.223 -0.038 0.000 2.187 98 L HA -0.154 4.193 4.340 0.011 0.000 0.213 98 L C 2.002 178.969 176.870 0.163 0.000 1.100 98 L CA 1.460 56.244 54.840 -0.093 0.000 0.765 98 L CB -0.494 41.280 42.059 -0.476 0.000 0.904 98 L HN 0.397 nan 8.230 nan 0.000 0.437 99 I N -0.309 120.427 120.570 0.276 0.000 2.248 99 I HA -0.319 3.858 4.170 0.011 0.000 0.248 99 I C 2.443 178.660 176.117 0.167 0.000 1.107 99 I CA 1.914 63.361 61.300 0.245 0.000 1.373 99 I CB -0.279 37.728 38.000 0.011 0.000 1.055 99 I HN 0.562 nan 8.210 nan 0.000 0.418 100 E N -0.699 119.578 120.200 0.129 0.000 2.099 100 E HA -0.029 4.327 4.350 0.011 0.000 0.191 100 E C 2.309 178.949 176.600 0.067 0.000 0.962 100 E CA 0.715 57.168 56.400 0.088 0.000 0.826 100 E CB -0.496 29.246 29.700 0.070 0.000 0.788 100 E HN 0.468 nan 8.360 nan 0.000 0.461 101 G N 0.415 109.248 108.800 0.055 0.000 2.469 101 G HA2 -0.214 3.752 3.960 0.011 0.000 0.220 101 G HA3 -0.214 3.752 3.960 0.011 0.000 0.220 101 G C 0.853 175.776 174.900 0.037 0.000 1.136 101 G CA 0.902 46.019 45.100 0.029 0.000 0.759 101 G HN 0.263 nan 8.290 nan 0.000 0.562 102 S N -0.550 115.195 115.700 0.076 0.000 2.594 102 S HA 0.374 4.851 4.470 0.011 0.000 0.322 102 S C 1.003 175.667 174.600 0.107 0.000 1.085 102 S CA -0.571 57.685 58.200 0.093 0.000 1.116 102 S CB 1.285 64.555 63.200 0.116 0.000 0.979 102 S HN 0.322 nan 8.310 nan 0.000 0.465 103 K N 3.925 124.343 120.400 0.029 0.000 2.211 103 K HA -0.037 4.290 4.320 0.011 0.000 0.203 103 K C 1.802 178.322 176.600 -0.133 0.000 1.050 103 K CA 1.285 57.542 56.287 -0.051 0.000 0.945 103 K CB -0.287 32.162 32.500 -0.085 0.000 0.732 103 K HN 0.700 nan 8.250 nan 0.000 0.451 104 A N 1.008 123.792 122.820 -0.059 0.000 1.877 104 A HA -0.164 4.163 4.320 0.011 0.000 0.216 104 A C 1.937 179.534 177.584 0.021 0.000 1.186 104 A CA 1.261 53.273 52.037 -0.041 0.000 0.620 104 A CB -0.796 18.239 19.000 0.060 0.000 0.822 104 A HN 0.518 nan 8.150 nan 0.000 0.443 105 F N 1.210 121.129 119.950 -0.051 0.000 2.134 105 F HA -0.070 4.463 4.527 0.010 0.000 0.299 105 F C 2.432 178.214 175.800 -0.030 0.000 1.097 105 F CA 1.093 59.074 58.000 -0.033 0.000 1.264 105 F CB -0.528 38.455 39.000 -0.027 0.000 1.001 105 F HN 0.240 nan 8.300 nan 0.000 0.479 106 A N 0.647 123.340 122.820 -0.210 0.000 1.902 106 A HA -0.160 4.166 4.320 0.011 0.000 0.217 106 A C 2.291 179.747 177.584 -0.213 0.000 1.181 106 A CA 1.550 53.438 52.037 -0.249 0.000 0.623 106 A CB -0.592 18.409 19.000 0.001 0.000 0.818 106 A HN 0.276 nan 8.150 nan 0.000 0.443 107 K N -0.143 120.142 120.400 -0.191 0.000 2.002 107 K HA -0.179 4.147 4.320 0.011 0.000 0.209 107 K C 1.967 178.498 176.600 -0.115 0.000 1.048 107 K CA 1.597 57.790 56.287 -0.157 0.000 0.930 107 K CB -0.698 31.653 32.500 -0.248 0.000 0.714 107 K HN 0.765 nan 8.250 nan 0.000 0.438 108 E N 0.618 120.741 120.200 -0.129 0.000 2.086 108 E HA -0.241 4.115 4.350 0.011 0.000 0.200 108 E C 2.027 178.546 176.600 -0.135 0.000 1.012 108 E CA 1.426 57.764 56.400 -0.104 0.000 0.812 108 E CB -0.105 29.551 29.700 -0.073 0.000 0.743 108 E HN 0.077 nan 8.360 nan 0.000 0.453 109 L N 0.480 121.528 121.223 -0.292 0.000 2.056 109 L HA -0.125 4.221 4.340 0.011 0.000 0.207 109 L C 2.401 179.264 176.870 -0.012 0.000 1.078 109 L CA 1.710 56.424 54.840 -0.210 0.000 0.749 109 L CB -0.350 41.390 42.059 -0.533 0.000 0.901 109 L HN 0.256 nan 8.230 nan 0.000 0.433 110 M N -0.988 118.580 119.600 -0.053 0.000 2.175 110 M HA -0.208 4.278 4.480 0.011 0.000 0.264 110 M C 2.281 178.600 176.300 0.031 0.000 1.063 110 M CA 1.618 56.930 55.300 0.020 0.000 1.119 110 M CB -0.360 32.249 32.600 0.015 0.000 1.377 110 M HN 0.204 nan 8.290 nan 0.000 0.415 111 K N 1.117 121.520 120.400 0.004 0.000 2.026 111 K HA -0.230 4.096 4.320 0.011 0.000 0.208 111 K C 2.070 178.662 176.600 -0.013 0.000 1.048 111 K CA 1.649 57.938 56.287 0.002 0.000 0.929 111 K CB -0.089 32.411 32.500 0.000 0.000 0.713 111 K HN 0.174 nan 8.250 nan 0.000 0.439 112 K N -0.467 119.923 120.400 -0.017 0.000 2.097 112 K HA -0.152 4.174 4.320 0.011 0.000 0.205 112 K C 1.228 177.681 176.600 -0.246 0.000 1.050 112 K CA 1.388 57.604 56.287 -0.118 0.000 0.938 112 K CB -0.060 32.380 32.500 -0.100 0.000 0.718 112 K HN 0.234 nan 8.250 nan 0.000 0.442 113 Y N -0.061 120.208 120.300 -0.051 0.000 2.461 113 Y HA 0.210 4.767 4.550 0.011 0.000 0.277 113 Y C 1.020 176.903 175.900 -0.030 0.000 1.182 113 Y CA 0.319 58.395 58.100 -0.041 0.000 1.276 113 Y CB 0.907 39.335 38.460 -0.054 0.000 1.087 113 Y HN 0.364 nan 8.280 nan 0.000 0.519 114 G N 1.259 110.090 108.800 0.053 0.000 2.198 114 G HA2 -0.297 3.669 3.960 0.011 0.000 0.257 114 G HA3 -0.297 3.669 3.960 0.011 0.000 0.257 114 G C -0.108 174.818 174.900 0.043 0.000 1.042 114 G CA -0.122 44.997 45.100 0.032 0.000 0.791 114 G HN 0.352 nan 8.290 nan 0.000 0.502 115 I N 2.190 122.792 120.570 0.054 0.000 2.325 115 I HA 0.269 4.446 4.170 0.011 0.000 0.291 115 I C -1.513 174.615 176.117 0.018 0.000 1.019 115 I CA -2.308 59.018 61.300 0.044 0.000 1.302 115 I CB 1.316 39.354 38.000 0.065 0.000 1.401 115 I HN -0.055 nan 8.210 nan 0.000 0.485 116 P HA 0.124 nan 4.420 nan 0.000 0.271 116 P C -0.413 176.865 177.300 -0.038 0.000 1.226 116 P CA 0.099 63.193 63.100 -0.009 0.000 0.765 116 P CB 1.343 33.041 31.700 -0.004 0.000 0.835 117 T N 1.155 115.689 114.554 -0.034 0.000 2.769 117 T HA 0.561 4.918 4.350 0.011 0.000 0.306 117 T C -1.269 173.419 174.700 -0.020 0.000 1.400 117 T CA -0.500 61.568 62.100 -0.053 0.000 1.007 117 T CB 0.944 69.773 68.868 -0.064 0.000 1.392 117 T HN 0.343 nan 8.240 nan 0.000 0.500 118 A N 2.386 125.195 122.820 -0.019 0.000 2.492 118 A HA 0.404 4.730 4.320 0.011 0.000 0.254 118 A C 0.272 177.899 177.584 0.073 0.000 1.091 118 A CA -0.038 52.015 52.037 0.027 0.000 0.768 118 A CB -0.259 18.762 19.000 0.035 0.000 1.028 118 A HN 0.785 nan 8.150 nan 0.000 0.498 119 D N 0.671 121.131 120.400 0.099 0.000 2.478 119 D HA 0.183 4.829 4.640 0.011 0.000 0.234 119 D C -0.031 176.407 176.300 0.230 0.000 1.154 119 D CA 1.547 55.642 54.000 0.158 0.000 0.874 119 D CB 0.305 41.202 40.800 0.162 0.000 1.198 119 D HN 0.779 nan 8.370 nan 0.000 0.455 120 H N -0.912 118.223 119.070 0.109 0.000 3.029 120 H HA 0.580 5.142 4.556 0.011 0.000 0.358 120 H C -1.882 173.423 175.328 -0.038 0.000 1.129 120 H CA -0.593 55.483 56.048 0.048 0.000 1.230 120 H CB 1.198 30.962 29.762 0.004 0.000 1.827 120 H HN 0.372 nan 8.280 nan 0.000 0.530 121 A N 3.153 125.599 122.820 -0.622 0.000 2.589 121 A HA 0.796 5.123 4.320 0.011 0.000 0.296 121 A C -1.580 175.513 177.584 -0.818 0.000 1.062 121 A CA -0.133 51.474 52.037 -0.716 0.000 0.686 121 A CB 1.172 19.648 19.000 -0.874 0.000 1.282 121 A HN 1.065 nan 8.150 nan 0.000 0.404 122 A N 0.757 123.051 122.820 -0.875 0.000 2.374 122 A HA 0.961 5.287 4.320 0.011 0.000 0.317 122 A C -1.335 175.732 177.584 -0.861 0.000 1.094 122 A CA -0.426 51.248 52.037 -0.604 0.000 0.765 122 A CB 0.733 19.540 19.000 -0.322 0.000 1.268 122 A HN 1.072 nan 8.150 nan 0.000 0.438 123 F N -0.015 119.848 119.950 -0.146 0.000 2.591 123 F HA 0.450 4.983 4.527 0.011 0.000 0.309 123 F C 1.258 177.023 175.800 -0.058 0.000 1.098 123 F CA 0.042 57.977 58.000 -0.109 0.000 0.937 123 F CB 2.827 41.754 39.000 -0.121 0.000 1.250 123 F HN 0.629 nan 8.300 nan 0.000 0.447 124 T N -3.176 111.459 114.554 0.134 0.000 3.014 124 T HA 0.111 4.468 4.350 0.011 0.000 0.250 124 T C 0.679 175.453 174.700 0.123 0.000 1.060 124 T CA 0.083 62.239 62.100 0.093 0.000 1.040 124 T CB 0.191 69.077 68.868 0.030 0.000 0.971 124 T HN 0.364 nan 8.240 nan 0.000 0.497 125 S N 0.651 116.438 115.700 0.146 0.000 2.465 125 S HA 0.330 4.806 4.470 0.011 0.000 0.279 125 S C 0.627 175.265 174.600 0.064 0.000 1.201 125 S CA -0.842 57.423 58.200 0.109 0.000 1.053 125 S CB 0.332 63.581 63.200 0.081 0.000 0.953 125 S HN 0.360 nan 8.310 nan 0.000 0.488 126 Y N 4.888 125.193 120.300 0.009 0.000 2.081 126 Y HA -0.175 4.382 4.550 0.011 0.000 0.280 126 Y C 2.046 177.903 175.900 -0.072 0.000 1.163 126 Y CA 2.349 60.432 58.100 -0.029 0.000 1.135 126 Y CB -0.165 38.287 38.460 -0.013 0.000 0.970 126 Y HN 0.731 nan 8.280 nan 0.000 0.498 127 E N 0.354 120.408 120.200 -0.243 0.000 2.110 127 E HA -0.202 4.154 4.350 0.011 0.000 0.193 127 E C 2.083 178.483 176.600 -0.333 0.000 0.988 127 E CA 1.589 57.809 56.400 -0.299 0.000 0.804 127 E CB -0.269 29.387 29.700 -0.073 0.000 0.745 127 E HN 0.709 nan 8.360 nan 0.000 0.458 128 E N 0.754 120.800 120.200 -0.257 0.000 2.072 128 E HA -0.095 4.261 4.350 0.011 0.000 0.191 128 E C 2.130 178.236 176.600 -0.823 0.000 0.985 128 E CA 0.797 57.020 56.400 -0.294 0.000 0.801 128 E CB -0.121 29.581 29.700 0.002 0.000 0.750 128 E HN 0.180 nan 8.360 nan 0.000 0.452 129 A N 2.224 124.427 122.820 -1.029 0.000 1.903 129 A HA -0.323 4.004 4.320 0.011 0.000 0.219 129 A C 2.094 179.252 177.584 -0.710 0.000 1.191 129 A CA 2.163 53.506 52.037 -1.158 0.000 0.638 129 A CB -0.561 18.135 19.000 -0.507 0.000 0.823 129 A HN 0.141 nan 8.150 nan 0.000 0.451 130 K N -0.494 119.483 120.400 -0.706 0.000 1.985 130 K HA -0.080 4.246 4.320 0.011 0.000 0.210 130 K C 2.193 178.612 176.600 -0.302 0.000 1.047 130 K CA 1.440 57.403 56.287 -0.540 0.000 0.932 130 K CB -0.450 31.626 32.500 -0.705 0.000 0.716 130 K HN 0.328 nan 8.250 nan 0.000 0.439 131 A N 0.293 122.946 122.820 -0.278 0.000 1.940 131 A HA -0.214 4.112 4.320 0.011 0.000 0.219 131 A C 2.108 179.635 177.584 -0.095 0.000 1.176 131 A CA 1.619 53.564 52.037 -0.153 0.000 0.631 131 A CB -0.929 18.003 19.000 -0.113 0.000 0.814 131 A HN 0.651 nan 8.150 nan 0.000 0.446 132 Y N -0.137 119.995 120.300 -0.281 0.000 2.163 132 Y HA -0.131 4.425 4.550 0.011 0.000 0.288 132 Y C 1.983 177.804 175.900 -0.132 0.000 1.136 132 Y CA 1.722 59.714 58.100 -0.181 0.000 1.147 132 Y CB -0.259 38.070 38.460 -0.217 0.000 0.987 132 Y HN 0.227 nan 8.280 nan 0.000 0.509 133 I N 0.841 121.400 120.570 -0.018 0.000 2.248 133 I HA -0.343 3.833 4.170 0.011 0.000 0.248 133 I C 2.175 178.231 176.117 -0.102 0.000 1.107 133 I CA 1.971 63.246 61.300 -0.042 0.000 1.373 133 I CB -0.393 37.590 38.000 -0.028 0.000 1.055 133 I HN 0.303 nan 8.210 nan 0.000 0.418 134 E N -0.351 119.784 120.200 -0.108 0.000 2.285 134 E HA -0.165 4.192 4.350 0.011 0.000 0.194 134 E C 2.106 178.645 176.600 -0.103 0.000 0.997 134 E CA 0.484 56.830 56.400 -0.090 0.000 0.845 134 E CB 0.051 29.705 29.700 -0.076 0.000 0.782 134 E HN 0.570 nan 8.360 nan 0.000 0.491 135 Q N 0.305 120.016 119.800 -0.149 0.000 2.137 135 Q HA -0.043 4.303 4.340 0.011 0.000 0.198 135 Q C 1.783 177.675 176.000 -0.180 0.000 0.960 135 Q CA 0.702 56.412 55.803 -0.155 0.000 0.847 135 Q CB 0.099 28.730 28.738 -0.179 0.000 0.915 135 Q HN 0.114 nan 8.270 nan 0.000 0.448 136 K N 0.344 120.591 120.400 -0.256 0.000 2.243 136 K HA 0.098 4.424 4.320 0.011 0.000 0.201 136 K C 1.086 177.621 176.600 -0.108 0.000 1.051 136 K CA 0.825 56.979 56.287 -0.220 0.000 0.970 136 K CB 0.074 32.371 32.500 -0.339 0.000 0.755 136 K HN 0.259 nan 8.250 nan 0.000 0.465 137 G N 1.136 109.884 108.800 -0.087 0.000 2.804 137 G HA2 -0.146 3.820 3.960 0.011 0.000 0.230 137 G HA3 -0.146 3.820 3.960 0.011 0.000 0.230 137 G C -0.478 174.413 174.900 -0.015 0.000 1.386 137 G CA -0.236 44.839 45.100 -0.042 0.000 0.875 137 G HN 0.535 nan 8.290 nan 0.000 0.557 138 A N -0.365 122.455 122.820 0.001 0.000 2.387 138 A HA 0.963 5.289 4.320 0.011 0.000 0.303 138 A C -2.099 175.506 177.584 0.036 0.000 1.145 138 A CA -0.633 51.415 52.037 0.018 0.000 0.801 138 A CB 0.611 19.615 19.000 0.007 0.000 1.342 138 A HN 0.946 nan 8.150 nan 0.000 0.440 139 P HA 0.393 nan 4.420 nan 0.000 0.266 139 P C -0.936 176.408 177.300 0.074 0.000 1.193 139 P CA 0.407 63.533 63.100 0.044 0.000 0.770 139 P CB 0.353 32.101 31.700 0.080 0.000 0.836 140 I N 0.712 121.300 120.570 0.030 0.000 2.722 140 I HA 0.198 4.374 4.170 0.011 0.000 0.292 140 I C -1.173 174.970 176.117 0.043 0.000 1.267 140 I CA -1.120 60.223 61.300 0.070 0.000 1.036 140 I CB 2.023 40.062 38.000 0.065 0.000 1.281 140 I HN -0.070 nan 8.210 nan 0.000 0.423 141 V N 7.032 126.999 119.914 0.089 0.000 2.498 141 V HA 0.397 4.524 4.120 0.011 0.000 0.279 141 V C -0.034 176.103 176.094 0.071 0.000 1.048 141 V CA -0.384 61.955 62.300 0.066 0.000 0.967 141 V CB 1.108 32.995 31.823 0.106 0.000 0.988 141 V HN 0.310 nan 8.190 nan 0.000 0.473 142 I N 4.755 125.354 120.570 0.049 0.000 2.436 142 I HA 0.542 4.719 4.170 0.011 0.000 0.289 142 I C -0.142 176.004 176.117 0.047 0.000 1.010 142 I CA -0.788 60.545 61.300 0.055 0.000 1.098 142 I CB 1.687 39.718 38.000 0.051 0.000 1.266 142 I HN 0.604 nan 8.210 nan 0.000 0.434 143 K N 4.582 125.013 120.400 0.051 0.000 2.426 143 K HA 0.787 5.113 4.320 0.011 0.000 0.254 143 K C -0.755 175.872 176.600 0.045 0.000 0.936 143 K CA -0.625 55.690 56.287 0.046 0.000 0.801 143 K CB 3.058 35.589 32.500 0.051 0.000 1.139 143 K HN 0.731 nan 8.250 nan 0.000 0.424 144 A N 2.897 125.742 122.820 0.041 0.000 2.305 144 A HA 0.368 4.694 4.320 0.011 0.000 0.322 144 A C -0.759 176.848 177.584 0.037 0.000 1.187 144 A CA -0.769 51.293 52.037 0.041 0.000 0.825 144 A CB 0.545 19.568 19.000 0.039 0.000 1.164 144 A HN 0.618 nan 8.150 nan 0.000 0.498 145 D N 1.247 121.669 120.400 0.037 0.000 2.264 145 D HA 0.518 5.164 4.640 0.011 0.000 0.250 145 D C 0.819 177.141 176.300 0.037 0.000 1.113 145 D CA 1.592 55.612 54.000 0.033 0.000 0.871 145 D CB 1.315 42.131 40.800 0.027 0.000 1.167 145 D HN 1.190 nan 8.370 nan 0.000 0.447 152 G N 2.292 111.104 108.800 0.021 0.000 3.181 152 G HA2 0.284 4.250 3.960 0.011 0.000 0.219 152 G HA3 0.284 4.250 3.960 0.011 0.000 0.219 152 G C -0.027 174.888 174.900 0.025 0.000 1.182 152 G CA 0.133 45.247 45.100 0.023 0.000 0.791 152 G HN -0.011 nan 8.290 nan 0.000 0.537 153 V N 1.813 121.740 119.914 0.022 0.000 2.328 153 V HA 0.477 4.603 4.120 0.011 0.000 0.278 153 V C 0.212 176.311 176.094 0.008 0.000 1.021 153 V CA -0.619 61.694 62.300 0.021 0.000 0.838 153 V CB 0.924 32.763 31.823 0.027 0.000 0.999 153 V HN 0.276 nan 8.190 nan 0.000 0.447 154 T N 2.058 116.615 114.554 0.004 0.000 2.770 154 T HA 0.601 4.958 4.350 0.011 0.000 0.283 154 T C -0.548 174.129 174.700 -0.039 0.000 0.988 154 T CA -0.649 61.443 62.100 -0.014 0.000 0.957 154 T CB 1.435 70.300 68.868 -0.006 0.000 0.930 154 T HN 0.242 nan 8.240 nan 0.000 0.443 155 V N 3.812 123.672 119.914 -0.090 0.000 2.356 155 V HA 0.543 4.669 4.120 0.011 0.000 0.258 155 V C 0.998 177.006 176.094 -0.143 0.000 1.065 155 V CA -0.798 61.393 62.300 -0.182 0.000 0.935 155 V CB -0.364 31.227 31.823 -0.386 0.000 1.061 155 V HN 1.167 nan 8.190 nan 0.000 0.484 156 A N 4.688 127.455 122.820 -0.088 0.000 2.347 156 A HA 0.367 4.694 4.320 0.011 0.000 0.287 156 A C 1.142 178.690 177.584 -0.061 0.000 1.199 156 A CA -0.391 51.615 52.037 -0.052 0.000 0.851 156 A CB 0.468 19.458 19.000 -0.016 0.000 1.118 156 A HN 0.728 nan 8.150 nan 0.000 0.525 157 Q N 0.998 120.765 119.800 -0.055 0.000 2.230 157 Q HA -0.023 4.323 4.340 0.011 0.000 0.202 157 Q C 1.019 177.010 176.000 -0.016 0.000 0.963 157 Q CA 1.667 57.445 55.803 -0.041 0.000 0.866 157 Q CB -0.250 28.467 28.738 -0.035 0.000 0.931 157 Q HN 0.945 nan 8.270 nan 0.000 0.452 158 T N -4.638 109.909 114.554 -0.011 0.000 2.907 158 T HA 0.458 4.814 4.350 0.011 0.000 0.290 158 T C 1.153 175.853 174.700 0.000 0.000 1.066 158 T CA -0.695 61.403 62.100 -0.003 0.000 1.012 158 T CB 1.379 70.246 68.868 -0.002 0.000 1.184 158 T HN -0.232 nan 8.240 nan 0.000 0.522 159 V N 1.002 120.916 119.914 0.001 0.000 2.427 159 V HA -0.082 4.045 4.120 0.011 0.000 0.248 159 V C 2.578 178.679 176.094 0.011 0.000 1.051 159 V CA 2.026 64.327 62.300 0.002 0.000 1.048 159 V CB -0.964 30.855 31.823 -0.007 0.000 0.666 159 V HN 0.904 nan 8.190 nan 0.000 0.456 160 E N -0.019 120.187 120.200 0.011 0.000 2.072 160 E HA -0.168 4.188 4.350 0.011 0.000 0.190 160 E C 2.204 178.816 176.600 0.019 0.000 0.982 160 E CA 1.085 57.496 56.400 0.017 0.000 0.803 160 E CB -0.190 29.517 29.700 0.011 0.000 0.755 160 E HN 0.635 nan 8.360 nan 0.000 0.453 161 E N 0.257 120.463 120.200 0.011 0.000 2.110 161 E HA -0.165 4.191 4.350 0.011 0.000 0.193 161 E C 2.013 178.624 176.600 0.018 0.000 0.988 161 E CA 0.938 57.343 56.400 0.008 0.000 0.804 161 E CB -0.138 29.561 29.700 -0.002 0.000 0.745 161 E HN 0.275 nan 8.360 nan 0.000 0.458 162 A N 0.942 123.774 122.820 0.021 0.000 1.933 162 A HA -0.167 4.160 4.320 0.011 0.000 0.218 162 A C 2.130 179.750 177.584 0.062 0.000 1.175 162 A CA 1.071 53.128 52.037 0.033 0.000 0.628 162 A CB -0.498 18.519 19.000 0.028 0.000 0.814 162 A HN 0.137 nan 8.150 nan 0.000 0.444 163 L N -1.156 120.112 121.223 0.075 0.000 2.044 163 L HA -0.107 4.240 4.340 0.011 0.000 0.205 163 L C 3.137 180.085 176.870 0.129 0.000 1.075 163 L CA 0.935 55.865 54.840 0.150 0.000 0.747 163 L CB -0.786 41.362 42.059 0.149 0.000 0.903 163 L HN 0.427 nan 8.230 nan 0.000 0.435 164 A N 0.595 123.448 122.820 0.055 0.000 1.873 164 A HA -0.254 4.073 4.320 0.011 0.000 0.218 164 A C 2.564 180.155 177.584 0.012 0.000 1.193 164 A CA 2.131 54.174 52.037 0.010 0.000 0.629 164 A CB -0.870 18.132 19.000 0.002 0.000 0.826 164 A HN 0.405 nan 8.150 nan 0.000 0.447 165 A N -0.330 122.506 122.820 0.027 0.000 1.892 165 A HA 0.068 4.394 4.320 0.011 0.000 0.218 165 A C 2.533 180.150 177.584 0.053 0.000 1.188 165 A CA 2.579 54.635 52.037 0.031 0.000 0.631 165 A CB -1.103 17.913 19.000 0.027 0.000 0.822 165 A HN 1.179 nan 8.150 nan 0.000 0.447 166 A N -0.493 122.383 122.820 0.092 0.000 1.898 166 A HA -0.111 4.216 4.320 0.011 0.000 0.216 166 A C 2.074 179.759 177.584 0.169 0.000 1.181 166 A CA 2.207 54.328 52.037 0.140 0.000 0.620 166 A CB -0.433 18.668 19.000 0.169 0.000 0.819 166 A HN 0.506 nan 8.150 nan 0.000 0.442 167 K N 0.166 120.637 120.400 0.118 0.000 2.009 167 K HA -0.097 4.230 4.320 0.011 0.000 0.210 167 K C 2.029 178.589 176.600 -0.066 0.000 1.049 167 K CA 1.746 57.951 56.287 -0.136 0.000 0.929 167 K CB -0.513 31.726 32.500 -0.436 0.000 0.714 167 K HN 0.332 nan 8.250 nan 0.000 0.440 168 A N 0.442 123.242 122.820 -0.033 0.000 1.940 168 A HA -0.116 4.210 4.320 0.011 0.000 0.219 168 A C 2.333 179.927 177.584 0.017 0.000 1.176 168 A CA 2.064 54.094 52.037 -0.013 0.000 0.631 168 A CB -1.017 17.979 19.000 -0.006 0.000 0.814 168 A HN 0.477 nan 8.150 nan 0.000 0.446 169 A N -0.515 122.329 122.820 0.039 0.000 1.930 169 A HA 0.028 4.354 4.320 0.011 0.000 0.217 169 A C 2.117 179.740 177.584 0.064 0.000 1.175 169 A CA 1.447 53.516 52.037 0.053 0.000 0.627 169 A CB -0.456 18.583 19.000 0.065 0.000 0.815 169 A HN 0.477 nan 8.150 nan 0.000 0.443 170 L N -1.063 120.205 121.223 0.075 0.000 2.209 170 L HA -0.043 4.303 4.340 0.011 0.000 0.207 170 L C 2.287 179.204 176.870 0.078 0.000 1.094 170 L CA 0.481 55.376 54.840 0.091 0.000 0.790 170 L CB -0.176 41.956 42.059 0.122 0.000 0.932 170 L HN 0.222 nan 8.230 nan 0.000 0.447 171 V N -0.711 119.227 119.914 0.040 0.000 2.500 171 V HA -0.105 4.022 4.120 0.011 0.000 0.243 171 V C 1.417 177.529 176.094 0.030 0.000 1.039 171 V CA 1.455 63.768 62.300 0.022 0.000 1.053 171 V CB -0.147 31.662 31.823 -0.022 0.000 0.695 171 V HN 0.396 nan 8.190 nan 0.000 0.463 172 D N -0.041 120.377 120.400 0.030 0.000 2.417 172 D HA 0.165 4.811 4.640 0.011 0.000 0.207 172 D C 1.134 177.463 176.300 0.047 0.000 1.075 172 D CA 0.592 54.611 54.000 0.031 0.000 0.851 172 D CB 0.327 41.137 40.800 0.017 0.000 0.976 172 D HN 0.417 nan 8.370 nan 0.000 0.505 173 G N 1.174 110.010 108.800 0.060 0.000 2.651 173 G HA2 0.259 4.225 3.960 0.011 0.000 0.260 173 G HA3 0.259 4.225 3.960 0.011 0.000 0.260 173 G C 0.151 175.104 174.900 0.089 0.000 1.216 173 G CA -0.513 44.625 45.100 0.063 0.000 0.913 173 G HN 0.094 nan 8.290 nan 0.000 0.535 174 Q N -1.390 118.458 119.800 0.080 0.000 2.361 174 Q HA 0.222 4.569 4.340 0.011 0.000 0.276 174 Q C -0.931 175.159 176.000 0.150 0.000 1.022 174 Q CA -0.284 55.581 55.803 0.104 0.000 0.898 174 Q CB 0.780 29.560 28.738 0.069 0.000 1.246 174 Q HN 0.282 nan 8.270 nan 0.000 0.410 175 F N 2.839 122.798 119.950 0.014 0.000 2.377 175 F HA 0.456 4.989 4.527 0.011 0.000 0.360 175 F C 0.591 176.399 175.800 0.014 0.000 1.147 175 F CA -0.346 57.662 58.000 0.015 0.000 1.170 175 F CB 0.030 39.037 39.000 0.012 0.000 1.339 175 F HN 0.784 nan 8.300 nan 0.000 0.552 176 G N 2.299 110.935 108.800 -0.273 0.000 2.553 176 G HA2 0.181 4.147 3.960 0.011 0.000 0.278 176 G HA3 0.181 4.147 3.960 0.011 0.000 0.278 176 G C 0.825 175.512 174.900 -0.356 0.000 1.349 176 G CA 0.126 45.098 45.100 -0.213 0.000 1.037 176 G HN 0.589 nan 8.290 nan 0.000 0.508 177 T N -3.138 111.303 114.554 -0.189 0.000 3.035 177 T HA 0.188 4.544 4.350 0.011 0.000 0.268 177 T C 1.730 176.321 174.700 -0.182 0.000 1.109 177 T CA 1.283 63.298 62.100 -0.143 0.000 1.119 177 T CB 0.113 68.943 68.868 -0.063 0.000 0.900 177 T HN 0.665 nan 8.240 nan 0.000 0.503 178 A N 0.619 123.307 122.820 -0.221 0.000 2.423 178 A HA 0.713 5.039 4.320 0.011 0.000 0.246 178 A C 1.267 178.674 177.584 -0.295 0.000 1.278 178 A CA 0.112 52.033 52.037 -0.194 0.000 0.903 178 A CB -0.733 18.193 19.000 -0.125 0.000 0.997 178 A HN 1.200 nan 8.150 nan 0.000 0.510 179 G N -0.281 108.146 108.800 -0.621 0.000 2.685 179 G HA2 0.081 4.047 3.960 0.011 0.000 0.387 179 G HA3 0.081 4.047 3.960 0.011 0.000 0.387 179 G C 0.022 174.631 174.900 -0.484 0.000 1.324 179 G CA -0.329 44.302 45.100 -0.780 0.000 0.878 179 G HN 1.526 nan 8.290 nan 0.000 0.527 180 S N -0.796 114.799 115.700 -0.176 0.000 2.610 180 S HA 0.695 5.171 4.470 0.011 0.000 0.273 180 S C -0.054 174.546 174.600 0.000 0.000 1.274 180 S CA 0.466 58.657 58.200 -0.016 0.000 1.023 180 S CB 2.065 65.333 63.200 0.115 0.000 0.962 180 S HN 1.145 nan 8.310 nan 0.000 0.523 181 Q N 0.425 120.233 119.800 0.012 0.000 2.389 181 Q HA 0.674 5.021 4.340 0.011 0.000 0.277 181 Q C -2.058 173.970 176.000 0.046 0.000 1.082 181 Q CA -0.920 54.897 55.803 0.022 0.000 0.810 181 Q CB 2.271 30.999 28.738 -0.016 0.000 1.374 181 Q HN 0.668 nan 8.270 nan 0.000 0.422 182 V N 3.519 123.477 119.914 0.073 0.000 2.555 182 V HA 0.578 4.705 4.120 0.011 0.000 0.302 182 V C -1.126 174.999 176.094 0.053 0.000 1.038 182 V CA -0.476 61.873 62.300 0.081 0.000 0.887 182 V CB 1.981 33.875 31.823 0.118 0.000 0.991 182 V HN 0.678 nan 8.190 nan 0.000 0.434 183 V N 8.033 127.959 119.914 0.020 0.000 2.394 183 V HA 0.526 4.652 4.120 0.011 0.000 0.282 183 V C -0.126 175.964 176.094 -0.007 0.000 1.031 183 V CA -0.336 61.932 62.300 -0.054 0.000 0.881 183 V CB 1.469 33.268 31.823 -0.040 0.000 0.982 183 V HN 0.708 nan 8.190 nan 0.000 0.451 184 I N 4.770 125.319 120.570 -0.036 0.000 2.406 184 I HA 0.505 4.681 4.170 0.011 0.000 0.290 184 I C -0.039 176.128 176.117 0.083 0.000 0.999 184 I CA -0.195 61.155 61.300 0.083 0.000 1.124 184 I CB 1.597 39.729 38.000 0.220 0.000 1.289 184 I HN 0.600 nan 8.210 nan 0.000 0.441 185 E N 4.815 125.096 120.200 0.136 0.000 2.288 185 E HA 0.287 4.643 4.350 0.011 0.000 0.268 185 E C -1.075 175.629 176.600 0.175 0.000 0.885 185 E CA -0.931 55.568 56.400 0.165 0.000 0.767 185 E CB 2.619 32.418 29.700 0.165 0.000 1.220 185 E HN 0.492 nan 8.360 nan 0.000 0.427 186 E N 1.767 122.066 120.200 0.164 0.000 2.415 186 E HA -0.047 4.309 4.350 0.011 0.000 0.263 186 E C -1.172 175.528 176.600 0.167 0.000 0.995 186 E CA -0.009 56.473 56.400 0.138 0.000 0.915 186 E CB 0.483 30.239 29.700 0.093 0.000 0.951 186 E HN 0.342 nan 8.360 nan 0.000 0.449 187 Y N 5.081 125.403 120.300 0.037 0.000 2.319 187 Y HA 0.312 4.868 4.550 0.011 0.000 0.328 187 Y C -0.927 174.986 175.900 0.021 0.000 1.133 187 Y CA -0.348 57.769 58.100 0.029 0.000 1.265 187 Y CB 0.452 38.927 38.460 0.026 0.000 1.218 187 Y HN 0.411 nan 8.280 nan 0.000 0.508 188 L N 5.664 126.629 121.223 -0.431 0.000 2.342 188 L HA 0.523 4.870 4.340 0.011 0.000 0.271 188 L C -0.690 175.813 176.870 -0.612 0.000 1.008 188 L CA -0.883 53.728 54.840 -0.382 0.000 0.818 188 L CB 2.244 44.194 42.059 -0.182 0.000 1.296 188 L HN 0.602 nan 8.230 nan 0.000 0.427 189 E N 0.245 120.210 120.200 -0.391 0.000 2.256 189 E HA 0.792 5.148 4.350 0.011 0.000 0.267 189 E C -0.288 176.227 176.600 -0.142 0.000 0.892 189 E CA -0.280 55.941 56.400 -0.299 0.000 0.775 189 E CB 2.507 32.075 29.700 -0.221 0.000 1.207 189 E HN 0.761 nan 8.360 nan 0.000 0.420 190 G N 1.675 110.421 108.800 -0.089 0.000 2.291 190 G HA2 0.001 3.967 3.960 0.011 0.000 0.249 190 G HA3 0.001 3.967 3.960 0.011 0.000 0.249 190 G C -1.481 173.413 174.900 -0.011 0.000 1.340 190 G CA -0.903 44.176 45.100 -0.036 0.000 1.017 190 G HN 0.452 nan 8.290 nan 0.000 0.470 191 E N 0.782 120.995 120.200 0.022 0.000 2.151 191 E HA 0.551 4.907 4.350 0.011 0.000 0.275 191 E C -0.109 176.558 176.600 0.112 0.000 0.936 191 E CA -0.390 56.034 56.400 0.039 0.000 0.777 191 E CB 0.869 30.578 29.700 0.014 0.000 1.108 191 E HN 0.416 nan 8.360 nan 0.000 0.401 192 E N 3.809 124.053 120.200 0.074 0.000 2.354 192 E HA 0.355 4.711 4.350 0.011 0.000 0.269 192 E C -0.529 176.178 176.600 0.178 0.000 1.036 192 E CA -0.279 56.170 56.400 0.082 0.000 0.876 192 E CB 0.666 30.364 29.700 -0.003 0.000 1.009 192 E HN 0.459 nan 8.360 nan 0.000 0.416 193 F N -1.620 118.286 119.950 -0.073 0.000 2.645 193 F HA 0.614 5.147 4.527 0.010 0.000 0.310 193 F C -0.941 174.848 175.800 -0.019 0.000 1.102 193 F CA -1.089 56.857 58.000 -0.090 0.000 0.952 193 F CB 1.470 40.396 39.000 -0.124 0.000 1.326 193 F HN 0.084 nan 8.300 nan 0.000 0.456 194 S N 2.253 117.994 115.700 0.069 0.000 2.498 194 S HA 0.549 5.025 4.470 0.011 0.000 0.317 194 S C -1.708 172.961 174.600 0.116 0.000 1.090 194 S CA -0.375 57.871 58.200 0.077 0.000 1.089 194 S CB 1.119 64.322 63.200 0.004 0.000 0.997 194 S HN 0.542 nan 8.310 nan 0.000 0.470 195 F N 4.599 124.535 119.950 -0.024 0.000 2.359 195 F HA 0.539 5.072 4.527 0.010 0.000 0.369 195 F C -0.441 175.380 175.800 0.036 0.000 1.084 195 F CA -1.593 56.412 58.000 0.008 0.000 1.096 195 F CB 0.209 39.198 39.000 -0.019 0.000 1.335 195 F HN 0.469 nan 8.300 nan 0.000 0.457 196 M N 4.288 124.109 119.600 0.368 0.000 2.342 196 M HA 0.728 5.215 4.480 0.011 0.000 0.332 196 M C -0.320 176.032 176.300 0.088 0.000 1.166 196 M CA -0.580 54.810 55.300 0.150 0.000 1.086 196 M CB 1.695 34.305 32.600 0.017 0.000 1.541 196 M HN 0.576 nan 8.290 nan 0.000 0.462 197 A N 1.558 124.351 122.820 -0.045 0.000 2.574 197 A HA 0.780 5.106 4.320 0.011 0.000 0.297 197 A C -1.433 176.147 177.584 -0.007 0.000 1.062 197 A CA -0.738 51.267 52.037 -0.053 0.000 0.686 197 A CB 0.943 19.893 19.000 -0.083 0.000 1.285 197 A HN 0.585 nan 8.150 nan 0.000 0.403 198 F N 0.915 120.987 119.950 0.205 0.000 2.484 198 F HA 0.494 5.027 4.527 0.009 0.000 0.360 198 F C 0.472 176.449 175.800 0.294 0.000 1.101 198 F CA -0.431 57.708 58.000 0.232 0.000 1.251 198 F CB 1.154 40.245 39.000 0.153 0.000 1.132 198 F HN 0.233 nan 8.300 nan 0.000 0.570 199 V N 3.149 123.345 119.914 0.469 0.000 2.709 199 V HA 0.413 4.539 4.120 0.011 0.000 0.308 199 V C -0.768 175.545 176.094 0.363 0.000 1.062 199 V CA -0.921 61.597 62.300 0.364 0.000 0.901 199 V CB 2.156 34.075 31.823 0.161 0.000 1.003 199 V HN 0.699 nan 8.190 nan 0.000 0.425 200 N N 2.944 121.848 118.700 0.340 0.000 2.576 200 N HA 0.562 5.308 4.740 0.011 0.000 0.269 200 N C 0.306 175.922 175.510 0.177 0.000 1.058 200 N CA 0.883 54.078 53.050 0.242 0.000 0.860 200 N CB 1.568 40.204 38.487 0.249 0.000 1.249 200 N HN 1.066 nan 8.380 nan 0.000 0.525 201 G N 3.401 112.282 108.800 0.136 0.000 2.561 201 G HA2 -0.332 3.634 3.960 0.011 0.000 0.289 201 G HA3 -0.332 3.634 3.960 0.011 0.000 0.289 201 G C 0.570 175.503 174.900 0.055 0.000 1.169 201 G CA 0.523 45.673 45.100 0.083 0.000 0.980 201 G HN 0.581 nan 8.290 nan 0.000 0.550 202 E N 1.216 121.436 120.200 0.034 0.000 2.371 202 E HA 0.054 4.410 4.350 0.011 0.000 0.194 202 E C 0.707 177.307 176.600 -0.000 0.000 1.012 202 E CA 0.412 56.813 56.400 0.001 0.000 0.860 202 E CB 0.049 29.745 29.700 -0.006 0.000 0.811 202 E HN 0.400 nan 8.360 nan 0.000 0.502 203 K N 1.713 122.136 120.400 0.039 0.000 2.349 203 K HA 0.251 4.577 4.320 0.011 0.000 0.288 203 K C -0.767 175.865 176.600 0.053 0.000 1.058 203 K CA -0.108 56.177 56.287 -0.005 0.000 0.953 203 K CB 1.735 34.271 32.500 0.060 0.000 0.997 203 K HN -0.164 nan 8.250 nan 0.000 0.477 204 V N 4.685 124.539 119.914 -0.099 0.000 2.487 204 V HA 0.289 4.416 4.120 0.011 0.000 0.298 204 V C -1.201 174.867 176.094 -0.043 0.000 1.028 204 V CA -0.871 61.436 62.300 0.013 0.000 0.860 204 V CB 0.921 32.715 31.823 -0.050 0.000 0.991 204 V HN 0.619 nan 8.190 nan 0.000 0.427 205 Y N 5.974 126.347 120.300 0.121 0.000 2.526 205 Y HA 0.407 4.964 4.550 0.012 0.000 0.328 205 Y C -2.282 173.692 175.900 0.123 0.000 0.995 205 Y CA -2.647 55.553 58.100 0.166 0.000 1.304 205 Y CB 1.847 40.477 38.460 0.283 0.000 1.096 205 Y HN 0.458 nan 8.280 nan 0.000 0.499 206 P HA 0.081 nan 4.420 nan 0.000 0.271 206 P C -0.269 177.204 177.300 0.288 0.000 1.216 206 P CA 0.240 63.499 63.100 0.264 0.000 0.771 206 P CB 1.504 33.416 31.700 0.353 0.000 0.864 207 L N 1.690 123.041 121.223 0.213 0.000 2.448 207 L HA 0.569 4.915 4.340 0.011 0.000 0.258 207 L C 1.218 177.922 176.870 -0.276 0.000 1.104 207 L CA -1.309 53.605 54.840 0.124 0.000 0.800 207 L CB 0.404 42.503 42.059 0.066 0.000 1.241 207 L HN 0.369 nan 8.230 nan 0.000 0.472 208 A N 0.694 122.840 122.820 -1.124 0.000 2.492 208 A HA 0.249 4.575 4.320 0.011 0.000 0.236 208 A C -0.321 176.981 177.584 -0.469 0.000 1.078 208 A CA 0.010 51.462 52.037 -0.974 0.000 0.773 208 A CB -0.186 18.080 19.000 -1.223 0.000 1.023 208 A HN 0.476 nan 8.150 nan 0.000 0.504 209 I N 1.102 121.404 120.570 -0.447 0.000 2.325 209 I HA 0.470 4.646 4.170 0.011 0.000 0.291 209 I C 0.660 176.634 176.117 -0.237 0.000 1.019 209 I CA 0.822 61.922 61.300 -0.334 0.000 1.302 209 I CB 1.284 39.034 38.000 -0.417 0.000 1.401 209 I HN 0.723 nan 8.210 nan 0.000 0.485 210 A N 6.244 128.959 122.820 -0.176 0.000 2.384 210 A HA 0.722 5.048 4.320 0.011 0.000 0.312 210 A C -0.862 176.581 177.584 -0.236 0.000 1.113 210 A CA -0.599 51.306 52.037 -0.220 0.000 0.779 210 A CB 1.442 20.331 19.000 -0.185 0.000 1.307 210 A HN 0.628 nan 8.150 nan 0.000 0.436 211 Q N 0.883 120.408 119.800 -0.460 0.000 2.331 211 Q HA 0.442 4.788 4.340 0.011 0.000 0.267 211 Q C -1.536 174.272 176.000 -0.321 0.000 1.006 211 Q CA -0.594 54.963 55.803 -0.410 0.000 0.818 211 Q CB 1.527 29.931 28.738 -0.557 0.000 1.276 211 Q HN 0.772 nan 8.270 nan 0.000 0.450 212 D N 1.384 121.699 120.400 -0.141 0.000 2.277 212 D HA 0.270 4.916 4.640 0.011 0.000 0.250 212 D C -1.400 174.890 176.300 -0.017 0.000 1.032 212 D CA -0.177 53.824 54.000 0.002 0.000 0.947 212 D CB 0.899 41.719 40.800 0.033 0.000 1.159 212 D HN 0.577 nan 8.370 nan 0.000 0.460 213 H N 1.415 120.516 119.070 0.051 0.000 2.792 213 H HA 0.311 4.873 4.556 0.011 0.000 0.298 213 H C 0.566 175.936 175.328 0.070 0.000 1.042 213 H CA -0.530 55.565 56.048 0.078 0.000 1.300 213 H CB 1.657 31.486 29.762 0.112 0.000 1.431 213 H HN 0.211 nan 8.280 nan 0.000 0.496 214 K N 1.709 122.191 120.400 0.137 0.000 2.186 214 K HA 0.095 4.422 4.320 0.011 0.000 0.202 214 K C 0.504 177.150 176.600 0.077 0.000 1.052 214 K CA 0.286 56.633 56.287 0.099 0.000 0.965 214 K CB 0.390 32.928 32.500 0.064 0.000 0.746 214 K HN 0.377 nan 8.250 nan 0.000 0.457 215 R N 0.654 121.200 120.500 0.077 0.000 2.643 215 R HA 0.083 4.429 4.340 0.011 0.000 0.270 215 R C 1.106 177.409 176.300 0.004 0.000 1.061 215 R CA 0.191 56.310 56.100 0.032 0.000 1.107 215 R CB 0.222 30.559 30.300 0.063 0.000 0.999 215 R HN 0.092 nan 8.270 nan 0.000 0.460 216 A N 2.393 125.104 122.820 -0.182 0.000 1.968 216 A HA -0.050 4.277 4.320 0.011 0.000 0.217 216 A C -0.067 177.395 177.584 -0.203 0.000 1.169 216 A CA 1.183 53.011 52.037 -0.347 0.000 0.638 216 A CB -0.080 18.374 19.000 -0.910 0.000 0.812 216 A HN 0.588 nan 8.150 nan 0.000 0.446 217 Y N -0.345 120.076 120.300 0.201 0.000 2.570 217 Y HA 0.411 4.967 4.550 0.011 0.000 0.345 217 Y C -0.522 175.461 175.900 0.138 0.000 1.014 217 Y CA -2.576 55.628 58.100 0.173 0.000 1.063 217 Y CB 0.503 39.020 38.460 0.095 0.000 1.272 217 Y HN 0.024 nan 8.280 nan 0.000 0.477 218 D N 0.902 121.480 120.400 0.298 0.000 2.629 218 D HA 0.234 4.880 4.640 0.011 0.000 0.228 218 D C 1.105 177.501 176.300 0.159 0.000 1.127 218 D CA 2.152 56.260 54.000 0.180 0.000 0.855 218 D CB 0.407 41.272 40.800 0.109 0.000 1.180 218 D HN 0.894 nan 8.370 nan 0.000 0.484 219 G N 2.807 111.689 108.800 0.137 0.000 2.182 219 G HA2 -0.300 3.666 3.960 0.011 0.000 0.248 219 G HA3 -0.300 3.666 3.960 0.011 0.000 0.248 219 G C 0.139 175.117 174.900 0.130 0.000 1.042 219 G CA 0.363 45.532 45.100 0.117 0.000 0.775 219 G HN 1.009 nan 8.290 nan 0.000 0.501 220 D N -1.393 119.102 120.400 0.159 0.000 2.704 220 D HA -0.188 4.458 4.640 0.011 0.000 0.232 220 D C -0.094 176.284 176.300 0.130 0.000 1.183 220 D CA 1.659 55.747 54.000 0.146 0.000 0.647 220 D CB -1.117 39.761 40.800 0.130 0.000 1.013 220 D HN 0.603 nan 8.370 nan 0.000 0.415 221 E N -0.068 120.231 120.200 0.166 0.000 2.232 221 E HA 0.675 5.031 4.350 0.011 0.000 0.264 221 E C 1.215 177.941 176.600 0.209 0.000 0.973 221 E CA 0.146 56.661 56.400 0.191 0.000 0.849 221 E CB 1.687 31.527 29.700 0.233 0.000 1.198 221 E HN 0.618 nan 8.360 nan 0.000 0.407 222 G N 1.644 110.575 108.800 0.218 0.000 2.698 222 G HA2 -0.158 3.809 3.960 0.011 0.000 0.225 222 G HA3 -0.158 3.809 3.960 0.011 0.000 0.225 222 G C -2.700 172.206 174.900 0.010 0.000 1.345 222 G CA -0.709 44.510 45.100 0.198 0.000 0.871 222 G HN 0.425 nan 8.290 nan 0.000 0.540 223 P HA 0.312 nan 4.420 nan 0.000 0.277 223 P C -0.245 177.006 177.300 -0.082 0.000 1.271 223 P CA -0.769 62.301 63.100 -0.051 0.000 0.795 223 P CB 0.527 32.194 31.700 -0.055 0.000 1.101 224 N N -0.435 118.237 118.700 -0.046 0.000 2.503 224 N HA 0.241 4.988 4.740 0.011 0.000 0.267 224 N C 0.467 175.940 175.510 -0.062 0.000 1.214 224 N CA 0.414 53.446 53.050 -0.031 0.000 0.959 224 N CB 0.435 38.921 38.487 -0.002 0.000 1.142 224 N HN 0.536 nan 8.380 nan 0.000 0.455 225 T N -3.541 111.003 114.554 -0.017 0.000 2.693 225 T HA 0.492 4.848 4.350 0.011 0.000 0.278 225 T C 1.184 175.941 174.700 0.096 0.000 0.994 225 T CA -0.539 61.559 62.100 -0.002 0.000 1.033 225 T CB 0.905 69.829 68.868 0.094 0.000 1.342 225 T HN 0.298 nan 8.240 nan 0.000 0.538 226 G N -0.830 108.093 108.800 0.205 0.000 2.484 226 G HA2 0.449 4.415 3.960 0.011 0.000 0.218 226 G HA3 0.449 4.415 3.960 0.011 0.000 0.218 226 G C 0.837 175.823 174.900 0.143 0.000 1.130 226 G CA 0.152 45.357 45.100 0.176 0.000 0.784 226 G HN 1.674 nan 8.290 nan 0.000 0.543 227 G N -0.874 108.016 108.800 0.149 0.000 2.542 227 G HA2 0.177 4.144 3.960 0.011 0.000 0.391 227 G HA3 0.177 4.144 3.960 0.011 0.000 0.391 227 G C 0.122 175.082 174.900 0.099 0.000 1.551 227 G CA -0.452 44.719 45.100 0.119 0.000 0.946 227 G HN -0.058 nan 8.290 nan 0.000 0.662 228 M N 0.844 120.510 119.600 0.111 0.000 2.428 228 M HA 0.332 4.818 4.480 0.011 0.000 0.239 228 M C 1.117 177.431 176.300 0.024 0.000 1.121 228 M CA 1.092 56.428 55.300 0.059 0.000 1.019 228 M CB 0.179 32.830 32.600 0.086 0.000 1.485 228 M HN 1.540 nan 8.290 nan 0.000 0.484 229 G N -0.061 108.777 108.800 0.063 0.000 2.328 229 G HA2 0.621 4.588 3.960 0.011 0.000 0.295 229 G HA3 0.621 4.588 3.960 0.011 0.000 0.295 229 G C -2.203 172.783 174.900 0.143 0.000 1.413 229 G CA -0.164 44.955 45.100 0.030 0.000 0.817 229 G HN 0.363 nan 8.290 nan 0.000 0.546 230 A N -1.064 121.840 122.820 0.140 0.000 2.586 230 A HA 0.971 5.298 4.320 0.011 0.000 0.291 230 A C -1.463 176.226 177.584 0.175 0.000 1.062 230 A CA -0.172 51.942 52.037 0.128 0.000 0.666 230 A CB 1.051 20.051 19.000 0.000 0.000 1.281 230 A HN 2.372 nan 8.150 nan 0.000 0.421 231 Y N -1.710 118.635 120.300 0.074 0.000 2.625 231 Y HA 0.893 5.449 4.550 0.010 0.000 0.338 231 Y C -0.366 175.539 175.900 0.008 0.000 1.123 231 Y CA -0.643 57.478 58.100 0.036 0.000 1.046 231 Y CB 1.238 39.728 38.460 0.050 0.000 1.299 231 Y HN 1.262 nan 8.280 nan 0.000 0.464 232 S N 2.327 118.101 115.700 0.124 0.000 2.536 232 S HA 0.722 5.199 4.470 0.011 0.000 0.271 232 S C -3.089 171.562 174.600 0.084 0.000 1.134 232 S CA -1.485 56.729 58.200 0.024 0.000 0.897 232 S CB 2.005 65.178 63.200 -0.045 0.000 1.094 232 S HN 0.620 nan 8.310 nan 0.000 0.473 233 P HA 0.386 nan 4.420 nan 0.000 0.297 233 P C -1.049 176.281 177.300 0.050 0.000 1.303 233 P CA -0.485 62.591 63.100 -0.041 0.000 0.753 233 P CB 0.454 32.107 31.700 -0.078 0.000 1.281 234 V N 0.751 120.645 119.914 -0.034 0.000 2.327 234 V HA 0.163 4.290 4.120 0.011 0.000 0.272 234 V C -1.721 174.350 176.094 -0.038 0.000 1.019 234 V CA -1.132 61.186 62.300 0.030 0.000 0.814 234 V CB 0.848 32.607 31.823 -0.106 0.000 1.040 234 V HN 0.420 nan 8.190 nan 0.000 0.440 235 P HA -0.171 nan 4.420 nan 0.000 0.219 235 P C 1.619 178.885 177.300 -0.058 0.000 1.146 235 P CA 0.852 63.930 63.100 -0.037 0.000 0.808 235 P CB 0.234 31.925 31.700 -0.015 0.000 0.779 236 Q N -0.889 118.885 119.800 -0.044 0.000 2.482 236 Q HA -0.031 4.316 4.340 0.011 0.000 0.209 236 Q C 0.169 176.092 176.000 -0.129 0.000 0.961 236 Q CA 0.826 56.591 55.803 -0.063 0.000 0.945 236 Q CB -0.243 28.478 28.738 -0.028 0.000 1.012 236 Q HN 0.209 nan 8.270 nan 0.000 0.515 237 I N 3.260 123.706 120.570 -0.205 0.000 2.330 237 I HA 0.138 4.314 4.170 0.011 0.000 0.289 237 I C 0.396 176.341 176.117 -0.287 0.000 1.001 237 I CA -0.652 60.438 61.300 -0.350 0.000 1.193 237 I CB 1.283 38.890 38.000 -0.654 0.000 1.345 237 I HN 0.113 nan 8.210 nan 0.000 0.461 238 S N 4.462 120.029 115.700 -0.222 0.000 2.573 238 S HA 0.075 4.551 4.470 0.011 0.000 0.277 238 S C 0.912 175.410 174.600 -0.170 0.000 1.346 238 S CA -0.459 57.648 58.200 -0.156 0.000 1.034 238 S CB 1.003 64.140 63.200 -0.106 0.000 0.879 238 S HN 0.536 nan 8.310 nan 0.000 0.528 239 D N 1.626 121.953 120.400 -0.122 0.000 2.190 239 D HA -0.127 4.519 4.640 0.011 0.000 0.200 239 D C 1.666 177.926 176.300 -0.066 0.000 0.992 239 D CA 1.681 55.622 54.000 -0.098 0.000 0.854 239 D CB -0.274 40.489 40.800 -0.063 0.000 0.936 239 D HN 0.741 nan 8.370 nan 0.000 0.462 240 E N 0.013 120.180 120.200 -0.055 0.000 2.047 240 E HA -0.122 4.234 4.350 0.011 0.000 0.191 240 E C 1.904 178.494 176.600 -0.017 0.000 0.987 240 E CA 0.556 56.940 56.400 -0.026 0.000 0.799 240 E CB -0.189 29.497 29.700 -0.024 0.000 0.752 240 E HN 0.125 nan 8.360 nan 0.000 0.449 241 M N 0.110 119.676 119.600 -0.057 0.000 2.086 241 M HA -0.126 4.360 4.480 0.011 0.000 0.261 241 M C 2.059 178.360 176.300 0.002 0.000 1.067 241 M CA 1.435 56.707 55.300 -0.047 0.000 1.116 241 M CB -0.284 32.218 32.600 -0.164 0.000 1.348 241 M HN 0.177 nan 8.290 nan 0.000 0.407 242 M N -0.206 119.332 119.600 -0.104 0.000 2.082 242 M HA -0.266 4.220 4.480 0.011 0.000 0.258 242 M C 1.637 178.042 176.300 0.175 0.000 1.071 242 M CA 2.456 57.734 55.300 -0.037 0.000 1.103 242 M CB -1.312 31.165 32.600 -0.205 0.000 1.307 242 M HN 0.351 nan 8.290 nan 0.000 0.409 243 D N -0.131 120.326 120.400 0.096 0.000 2.144 243 D HA -0.038 4.608 4.640 0.011 0.000 0.199 243 D C 1.907 178.280 176.300 0.121 0.000 0.984 243 D CA 1.702 55.772 54.000 0.117 0.000 0.834 243 D CB -0.025 40.813 40.800 0.063 0.000 0.955 243 D HN 0.481 nan 8.370 nan 0.000 0.465 244 A N 0.441 123.323 122.820 0.104 0.000 1.908 244 A HA -0.048 4.278 4.320 0.011 0.000 0.218 244 A C 2.341 180.001 177.584 0.128 0.000 1.181 244 A CA 2.293 54.386 52.037 0.095 0.000 0.627 244 A CB -1.023 18.023 19.000 0.077 0.000 0.818 244 A HN 0.302 nan 8.150 nan 0.000 0.445 245 A N -0.700 122.253 122.820 0.221 0.000 1.898 245 A HA 0.045 4.371 4.320 0.011 0.000 0.216 245 A C 2.139 179.803 177.584 0.134 0.000 1.181 245 A CA 1.612 53.800 52.037 0.251 0.000 0.620 245 A CB -0.611 18.701 19.000 0.520 0.000 0.819 245 A HN 0.695 nan 8.150 nan 0.000 0.442 246 L N -0.176 121.165 121.223 0.197 0.000 1.989 246 L HA -0.155 4.191 4.340 0.011 0.000 0.211 246 L C 2.122 178.982 176.870 -0.016 0.000 1.071 246 L CA 2.429 57.264 54.840 -0.008 0.000 0.749 246 L CB -0.476 41.662 42.059 0.133 0.000 0.890 246 L HN 0.349 nan 8.230 nan 0.000 0.431 247 E N -0.381 119.839 120.200 0.033 0.000 2.158 247 E HA 0.026 4.382 4.350 0.011 0.000 0.191 247 E C 2.008 178.616 176.600 0.013 0.000 0.982 247 E CA 1.081 57.491 56.400 0.016 0.000 0.823 247 E CB -0.207 29.509 29.700 0.026 0.000 0.766 247 E HN 0.629 nan 8.360 nan 0.000 0.468 248 A N -0.112 122.724 122.820 0.026 0.000 2.220 248 A HA 0.218 4.545 4.320 0.011 0.000 0.211 248 A C 1.897 179.492 177.584 0.018 0.000 1.176 248 A CA 0.148 52.200 52.037 0.024 0.000 0.834 248 A CB 0.143 19.162 19.000 0.032 0.000 0.868 248 A HN 0.091 nan 8.150 nan 0.000 0.488 249 I N -1.742 118.832 120.570 0.007 0.000 3.632 249 I HA 0.099 4.275 4.170 0.011 0.000 0.246 249 I C 1.997 178.112 176.117 -0.004 0.000 1.125 249 I CA 0.157 61.464 61.300 0.012 0.000 1.519 249 I CB -0.312 37.682 38.000 -0.009 0.000 1.555 249 I HN 0.112 nan 8.210 nan 0.000 0.452 250 L N 0.833 122.000 121.223 -0.093 0.000 2.017 250 L HA -0.130 4.216 4.340 0.011 0.000 0.208 250 L C 2.780 179.560 176.870 -0.150 0.000 1.073 250 L CA 1.604 56.347 54.840 -0.161 0.000 0.745 250 L CB -0.530 41.318 42.059 -0.351 0.000 0.894 250 L HN 0.186 nan 8.230 nan 0.000 0.432 251 R N -0.311 120.120 120.500 -0.116 0.000 2.066 251 R HA -0.120 4.227 4.340 0.011 0.000 0.232 251 R C -0.244 176.003 176.300 -0.087 0.000 1.131 251 R CA 1.383 57.428 56.100 -0.092 0.000 0.955 251 R CB -1.393 28.870 30.300 -0.062 0.000 0.851 251 R HN 0.336 nan 8.270 nan 0.000 0.432 252 P HA -0.062 nan 4.420 nan 0.000 0.218 252 P C 0.825 178.036 177.300 -0.148 0.000 1.149 252 P CA 1.400 64.461 63.100 -0.065 0.000 0.817 252 P CB 0.034 31.730 31.700 -0.007 0.000 0.785 253 A N 0.229 122.947 122.820 -0.171 0.000 1.902 253 A HA -0.099 4.227 4.320 0.011 0.000 0.217 253 A C 2.316 179.687 177.584 -0.354 0.000 1.181 253 A CA 2.041 53.887 52.037 -0.318 0.000 0.623 253 A CB -1.555 17.171 19.000 -0.456 0.000 0.818 253 A HN 0.198 nan 8.150 nan 0.000 0.443 254 A N -0.202 122.451 122.820 -0.278 0.000 1.898 254 A HA -0.140 4.187 4.320 0.011 0.000 0.216 254 A C 2.106 179.590 177.584 -0.167 0.000 1.181 254 A CA 1.779 53.687 52.037 -0.215 0.000 0.620 254 A CB -0.428 18.485 19.000 -0.145 0.000 0.819 254 A HN 0.529 nan 8.150 nan 0.000 0.442 255 K N -0.269 120.034 120.400 -0.161 0.000 2.063 255 K HA -0.103 4.224 4.320 0.011 0.000 0.208 255 K C 2.310 178.750 176.600 -0.266 0.000 1.048 255 K CA 1.210 57.409 56.287 -0.147 0.000 0.928 255 K CB -0.336 32.109 32.500 -0.092 0.000 0.713 255 K HN 0.449 nan 8.250 nan 0.000 0.442 256 A N 1.292 123.825 122.820 -0.477 0.000 1.877 256 A HA -0.141 4.185 4.320 0.011 0.000 0.216 256 A C 2.139 179.400 177.584 -0.539 0.000 1.186 256 A CA 1.270 52.727 52.037 -0.967 0.000 0.620 256 A CB -0.640 17.703 19.000 -1.095 0.000 0.822 256 A HN 0.152 nan 8.150 nan 0.000 0.443 257 L N -0.716 120.312 121.223 -0.326 0.000 1.994 257 L HA -0.209 4.137 4.340 0.011 0.000 0.208 257 L C 3.137 179.963 176.870 -0.072 0.000 1.071 257 L CA 1.200 55.958 54.840 -0.138 0.000 0.745 257 L CB -0.566 41.447 42.059 -0.078 0.000 0.892 257 L HN 0.431 nan 8.230 nan 0.000 0.431 258 A N -0.077 122.698 122.820 -0.074 0.000 1.908 258 A HA -0.233 4.093 4.320 0.011 0.000 0.218 258 A C 2.444 180.012 177.584 -0.026 0.000 1.181 258 A CA 1.942 53.959 52.037 -0.034 0.000 0.627 258 A CB -0.793 18.193 19.000 -0.022 0.000 0.818 258 A HN 0.439 nan 8.150 nan 0.000 0.445 259 A N -0.991 121.796 122.820 -0.054 0.000 2.066 259 A HA -0.023 4.303 4.320 0.011 0.000 0.218 259 A C 1.598 179.214 177.584 0.055 0.000 1.157 259 A CA 1.267 53.315 52.037 0.018 0.000 0.670 259 A CB -0.190 18.859 19.000 0.082 0.000 0.804 259 A HN 0.396 nan 8.150 nan 0.000 0.453 260 E N -0.610 119.606 120.200 0.027 0.000 2.437 260 E HA 0.185 4.541 4.350 0.011 0.000 0.189 260 E C 1.036 177.670 176.600 0.057 0.000 1.054 260 E CA 0.460 56.906 56.400 0.076 0.000 0.874 260 E CB -0.455 29.306 29.700 0.102 0.000 1.011 260 E HN 0.671 nan 8.360 nan 0.000 0.474 261 G N 2.388 111.208 108.800 0.034 0.000 2.283 261 G HA2 -0.357 3.610 3.960 0.011 0.000 0.280 261 G HA3 -0.357 3.610 3.960 0.011 0.000 0.280 261 G C 0.414 175.322 174.900 0.013 0.000 1.029 261 G CA 0.429 45.541 45.100 0.021 0.000 0.840 261 G HN 0.268 nan 8.290 nan 0.000 0.505 262 R N 0.328 120.839 120.500 0.018 0.000 2.881 262 R HA 0.241 4.588 4.340 0.011 0.000 0.331 262 R C -2.396 173.917 176.300 0.022 0.000 1.207 262 R CA -1.409 54.699 56.100 0.015 0.000 1.265 262 R CB 1.292 31.617 30.300 0.042 0.000 1.351 262 R HN 0.303 nan 8.270 nan 0.000 0.613 263 P HA -0.116 nan 4.420 nan 0.000 0.267 263 P C -0.641 176.691 177.300 0.054 0.000 1.200 263 P CA 0.214 63.336 63.100 0.036 0.000 0.772 263 P CB 0.661 32.376 31.700 0.024 0.000 0.855 264 F N 3.556 123.460 119.950 -0.076 0.000 2.422 264 F HA 0.505 5.039 4.527 0.010 0.000 0.333 264 F C -0.614 175.133 175.800 -0.087 0.000 1.095 264 F CA -0.863 57.079 58.000 -0.098 0.000 1.038 264 F CB 1.192 40.117 39.000 -0.126 0.000 1.156 264 F HN 0.139 nan 8.300 nan 0.000 0.483 265 L N 5.664 126.660 121.223 -0.379 0.000 2.410 265 L HA 0.918 5.264 4.340 0.011 0.000 0.270 265 L C -0.406 176.091 176.870 -0.622 0.000 0.983 265 L CA 0.281 54.973 54.840 -0.247 0.000 0.822 265 L CB 1.396 43.331 42.059 -0.206 0.000 1.285 265 L HN 0.911 nan 8.230 nan 0.000 0.409 266 G N 2.755 111.208 108.800 -0.578 0.000 2.250 266 G HA2 0.124 4.090 3.960 0.011 0.000 0.252 266 G HA3 0.124 4.090 3.960 0.011 0.000 0.252 266 G C -1.702 173.087 174.900 -0.184 0.000 1.325 266 G CA -0.416 44.060 45.100 -1.041 0.000 1.091 266 G HN 0.681 nan 8.290 nan 0.000 0.476 267 V N 0.972 120.841 119.914 -0.074 0.000 2.383 267 V HA 0.581 4.708 4.120 0.011 0.000 0.275 267 V C 0.106 176.288 176.094 0.146 0.000 1.036 267 V CA -0.471 61.845 62.300 0.027 0.000 0.889 267 V CB 1.143 32.757 31.823 -0.348 0.000 0.985 267 V HN 0.792 nan 8.190 nan 0.000 0.459 268 L N 6.714 127.910 121.223 -0.046 0.000 2.260 268 L HA 0.400 4.746 4.340 0.011 0.000 0.289 268 L C -0.702 176.179 176.870 0.018 0.000 1.057 268 L CA -0.088 54.585 54.840 -0.277 0.000 0.811 268 L CB 0.469 42.148 42.059 -0.634 0.000 1.184 268 L HN 0.685 nan 8.230 nan 0.000 0.429 269 Y N 5.598 125.887 120.300 -0.018 0.000 2.402 269 Y HA 0.717 5.274 4.550 0.012 0.000 0.332 269 Y C -0.277 175.652 175.900 0.048 0.000 0.960 269 Y CA -1.251 56.864 58.100 0.024 0.000 1.228 269 Y CB 1.009 39.493 38.460 0.040 0.000 1.120 269 Y HN 0.784 nan 8.280 nan 0.000 0.491 270 A N 4.636 127.584 122.820 0.213 0.000 2.302 270 A HA 0.516 4.842 4.320 0.011 0.000 0.295 270 A C 0.397 177.869 177.584 -0.186 0.000 1.235 270 A CA -0.126 51.812 52.037 -0.165 0.000 0.876 270 A CB 0.063 18.916 19.000 -0.244 0.000 1.133 270 A HN 1.022 nan 8.150 nan 0.000 0.533 271 G N 2.502 111.046 108.800 -0.428 0.000 2.356 271 G HA2 0.517 4.483 3.960 0.011 0.000 0.300 271 G HA3 0.517 4.483 3.960 0.011 0.000 0.300 271 G C -0.392 174.279 174.900 -0.382 0.000 1.107 271 G CA -0.243 44.675 45.100 -0.304 0.000 0.960 271 G HN 0.661 nan 8.290 nan 0.000 0.418 272 L N 1.694 122.639 121.223 -0.462 0.000 2.319 272 L HA 0.656 5.002 4.340 0.011 0.000 0.267 272 L C -0.140 176.516 176.870 -0.358 0.000 1.011 272 L CA -1.189 53.303 54.840 -0.580 0.000 0.818 272 L CB 2.450 43.857 42.059 -1.086 0.000 1.316 272 L HN 0.423 nan 8.230 nan 0.000 0.432 273 M N 1.939 121.428 119.600 -0.185 0.000 2.243 273 M HA 0.545 5.032 4.480 0.011 0.000 0.324 273 M C -0.499 175.884 176.300 0.140 0.000 1.031 273 M CA -0.307 54.989 55.300 -0.006 0.000 0.949 273 M CB 1.706 34.275 32.600 -0.051 0.000 1.615 273 M HN 0.572 nan 8.290 nan 0.000 0.430 274 A N 3.936 126.919 122.820 0.272 0.000 2.544 274 A HA 0.512 4.839 4.320 0.011 0.000 0.301 274 A C 0.255 177.876 177.584 0.061 0.000 1.368 274 A CA -0.111 52.044 52.037 0.197 0.000 1.045 274 A CB -1.044 18.007 19.000 0.085 0.000 1.129 274 A HN 0.846 nan 8.150 nan 0.000 0.540 275 T N -1.192 113.385 114.554 0.038 0.000 2.936 275 T HA 0.584 4.940 4.350 0.011 0.000 0.282 275 T C 1.404 176.102 174.700 -0.004 0.000 1.003 275 T CA -0.064 62.034 62.100 -0.004 0.000 1.005 275 T CB 1.384 70.238 68.868 -0.022 0.000 1.097 275 T HN 0.997 nan 8.240 nan 0.000 0.532 276 A N 1.227 124.038 122.820 -0.014 0.000 2.042 276 A HA -0.134 4.192 4.320 0.011 0.000 0.222 276 A C 1.940 179.521 177.584 -0.006 0.000 1.167 276 A CA 1.529 53.560 52.037 -0.011 0.000 0.649 276 A CB -0.947 18.046 19.000 -0.013 0.000 0.809 276 A HN 0.868 nan 8.150 nan 0.000 0.457 277 N N -0.296 118.401 118.700 -0.004 0.000 2.322 277 N HA 0.302 5.048 4.740 0.011 0.000 0.194 277 N C 0.798 176.313 175.510 0.009 0.000 1.126 277 N CA 0.907 53.957 53.050 0.000 0.000 0.845 277 N CB 0.402 38.887 38.487 -0.003 0.000 0.976 277 N HN 0.678 nan 8.380 nan 0.000 0.475 278 G N 1.862 110.671 108.800 0.016 0.000 2.592 278 G HA2 -0.162 3.804 3.960 0.011 0.000 0.684 278 G HA3 -0.162 3.804 3.960 0.011 0.000 0.684 278 G C -3.238 171.695 174.900 0.055 0.000 1.291 278 G CA -1.041 44.080 45.100 0.035 0.000 0.891 278 G HN -0.014 nan 8.290 nan 0.000 0.544 279 P HA 0.451 nan 4.420 nan 0.000 0.279 279 P C -0.816 176.501 177.300 0.030 0.000 1.239 279 P CA 0.071 63.250 63.100 0.132 0.000 0.789 279 P CB 1.248 33.099 31.700 0.251 0.000 0.933 280 K N 1.409 121.793 120.400 -0.026 0.000 2.443 280 K HA 0.393 4.719 4.320 0.011 0.000 0.252 280 K C -0.775 175.726 176.600 -0.165 0.000 0.933 280 K CA -1.057 55.183 56.287 -0.078 0.000 0.792 280 K CB 2.188 34.653 32.500 -0.058 0.000 1.185 280 K HN 0.151 nan 8.250 nan 0.000 0.425 281 V N 5.260 125.047 119.914 -0.211 0.000 2.585 281 V HA -0.004 4.123 4.120 0.011 0.000 0.296 281 V C 1.527 177.458 176.094 -0.272 0.000 1.035 281 V CA 0.281 62.371 62.300 -0.350 0.000 1.084 281 V CB 0.310 31.841 31.823 -0.486 0.000 0.953 281 V HN 0.757 nan 8.190 nan 0.000 0.483 282 I N 2.280 122.674 120.570 -0.293 0.000 2.364 282 I HA 0.157 4.334 4.170 0.011 0.000 0.241 282 I C 0.952 176.934 176.117 -0.226 0.000 1.082 282 I CA 0.872 62.047 61.300 -0.208 0.000 1.401 282 I CB 0.037 37.933 38.000 -0.173 0.000 1.126 282 I HN 0.811 nan 8.210 nan 0.000 0.429 283 E N 0.534 120.545 120.200 -0.316 0.000 2.433 283 E HA 0.344 4.700 4.350 0.011 0.000 0.278 283 E C -1.946 174.378 176.600 -0.461 0.000 0.976 283 E CA -0.620 55.602 56.400 -0.295 0.000 0.793 283 E CB 2.323 31.903 29.700 -0.199 0.000 1.311 283 E HN -0.111 nan 8.360 nan 0.000 0.460 284 F N 0.856 120.671 119.950 -0.226 0.000 2.458 284 F HA 0.465 4.998 4.527 0.010 0.000 0.330 284 F C 0.546 176.189 175.800 -0.262 0.000 1.082 284 F CA -0.525 57.321 58.000 -0.258 0.000 0.995 284 F CB 1.685 40.567 39.000 -0.196 0.000 1.170 284 F HN 0.273 nan 8.300 nan 0.000 0.478 285 N N 0.965 119.604 118.700 -0.101 0.000 2.362 285 N HA 0.548 5.294 4.740 0.011 0.000 0.299 285 N C -0.645 174.924 175.510 0.098 0.000 1.170 285 N CA -0.557 52.457 53.050 -0.061 0.000 0.825 285 N CB 2.091 40.434 38.487 -0.240 0.000 1.299 285 N HN 0.589 nan 8.380 nan 0.000 0.502 286 A N 0.841 123.760 122.820 0.165 0.000 2.610 286 A HA 0.312 4.639 4.320 0.011 0.000 0.286 286 A C -0.033 177.698 177.584 0.245 0.000 1.306 286 A CA -0.008 52.212 52.037 0.304 0.000 0.942 286 A CB -0.340 18.808 19.000 0.247 0.000 1.112 286 A HN 0.725 nan 8.150 nan 0.000 0.527 287 R N -3.301 117.323 120.500 0.207 0.000 2.780 287 R HA 0.490 4.837 4.340 0.011 0.000 0.280 287 R C -1.169 175.254 176.300 0.206 0.000 1.016 287 R CA -1.048 55.136 56.100 0.140 0.000 0.854 287 R CB -0.456 29.925 30.300 0.135 0.000 1.293 287 R HN -0.106 nan 8.270 nan 0.000 0.483 288 F N 1.076 121.138 119.950 0.187 0.000 2.607 288 F HA 0.388 4.923 4.527 0.014 0.000 0.374 288 F C 1.770 177.630 175.800 0.100 0.000 1.104 288 F CA 1.669 59.739 58.000 0.117 0.000 1.296 288 F CB 0.485 39.541 39.000 0.093 0.000 1.085 288 F HN 0.701 nan 8.300 nan 0.000 0.584 289 G N 1.921 110.791 108.800 0.117 0.000 2.527 289 G HA2 0.248 4.214 3.960 0.011 0.000 0.248 289 G HA3 0.248 4.214 3.960 0.011 0.000 0.248 289 G C -1.199 173.726 174.900 0.042 0.000 1.231 289 G CA -0.399 44.704 45.100 0.005 0.000 0.838 289 G HN 0.599 nan 8.290 nan 0.000 0.570 290 D N 1.159 121.605 120.400 0.076 0.000 2.542 290 D HA 0.326 4.972 4.640 0.011 0.000 0.252 290 D C -1.997 174.322 176.300 0.032 0.000 1.222 290 D CA -1.787 52.228 54.000 0.025 0.000 0.895 290 D CB 2.562 43.389 40.800 0.044 0.000 1.207 290 D HN 0.110 nan 8.370 nan 0.000 0.558 291 P HA 0.197 nan 4.420 nan 0.000 0.258 291 P C 0.476 177.725 177.300 -0.086 0.000 1.416 291 P CA 0.044 63.110 63.100 -0.056 0.000 0.927 291 P CB 0.727 32.400 31.700 -0.044 0.000 1.444 292 E N 0.955 121.098 120.200 -0.096 0.000 2.110 292 E HA -0.138 4.218 4.350 0.011 0.000 0.193 292 E C 2.229 178.764 176.600 -0.108 0.000 0.988 292 E CA 1.706 58.029 56.400 -0.127 0.000 0.804 292 E CB -0.825 28.730 29.700 -0.241 0.000 0.745 292 E HN 0.233 nan 8.360 nan 0.000 0.458 293 A N 0.702 123.447 122.820 -0.125 0.000 1.908 293 A HA -0.281 4.045 4.320 0.011 0.000 0.218 293 A C 2.038 179.448 177.584 -0.289 0.000 1.181 293 A CA 1.650 53.547 52.037 -0.234 0.000 0.627 293 A CB -0.511 18.241 19.000 -0.412 0.000 0.818 293 A HN 0.152 nan 8.150 nan 0.000 0.445 294 Q N -0.611 118.979 119.800 -0.351 0.000 2.291 294 Q HA -0.072 4.274 4.340 0.011 0.000 0.206 294 Q C 1.916 177.811 176.000 -0.174 0.000 0.976 294 Q CA 1.725 57.218 55.803 -0.517 0.000 0.875 294 Q CB -0.357 28.122 28.738 -0.432 0.000 0.927 294 Q HN 0.790 nan 8.270 nan 0.000 0.450 295 V N -5.285 114.580 119.914 -0.082 0.000 3.621 295 V HA 0.148 4.275 4.120 0.011 0.000 0.263 295 V C 1.523 177.648 176.094 0.052 0.000 1.272 295 V CA 0.196 62.503 62.300 0.012 0.000 1.080 295 V CB 0.212 32.045 31.823 0.016 0.000 0.816 295 V HN 0.077 nan 8.190 nan 0.000 0.451 296 V N 0.230 120.170 119.914 0.043 0.000 2.575 296 V HA 0.115 4.241 4.120 0.011 0.000 0.242 296 V C 2.444 178.702 176.094 0.273 0.000 1.045 296 V CA 1.632 64.012 62.300 0.134 0.000 1.065 296 V CB 0.099 31.975 31.823 0.089 0.000 0.717 296 V HN 0.431 nan 8.190 nan 0.000 0.467 297 L N 0.209 121.524 121.223 0.154 0.000 2.093 297 L HA -0.074 4.272 4.340 0.011 0.000 0.208 297 L C -0.282 176.746 176.870 0.262 0.000 1.085 297 L CA 1.485 56.427 54.840 0.171 0.000 0.755 297 L CB -1.586 40.476 42.059 0.005 0.000 0.904 297 L HN 0.358 nan 8.230 nan 0.000 0.435 298 P HA -0.141 nan 4.420 nan 0.000 0.226 298 P C 1.059 178.533 177.300 0.289 0.000 1.146 298 P CA 1.216 64.559 63.100 0.405 0.000 0.773 298 P CB -0.049 31.850 31.700 0.332 0.000 0.772 299 R N -1.606 119.076 120.500 0.303 0.000 2.290 299 R HA 0.163 4.510 4.340 0.011 0.000 0.197 299 R C 0.458 176.951 176.300 0.323 0.000 0.913 299 R CA -0.332 55.977 56.100 0.349 0.000 1.040 299 R CB -0.262 30.301 30.300 0.438 0.000 0.992 299 R HN 0.162 nan 8.270 nan 0.000 0.500 300 L N 1.950 123.247 121.223 0.124 0.000 2.369 300 L HA 0.088 4.435 4.340 0.011 0.000 0.279 300 L C 0.817 177.548 176.870 -0.231 0.000 1.108 300 L CA 0.419 55.043 54.840 -0.360 0.000 0.852 300 L CB 0.839 42.662 42.059 -0.394 0.000 1.169 300 L HN -0.143 nan 8.230 nan 0.000 0.452 301 K N 1.941 122.171 120.400 -0.282 0.000 2.044 301 K HA 0.042 4.368 4.320 0.011 0.000 0.204 301 K C 0.406 176.899 176.600 -0.177 0.000 1.049 301 K CA 0.868 57.055 56.287 -0.166 0.000 0.945 301 K CB -0.103 32.324 32.500 -0.122 0.000 0.724 301 K HN 0.722 nan 8.250 nan 0.000 0.440 302 T N 2.170 116.577 114.554 -0.243 0.000 2.946 302 T HA -0.095 4.261 4.350 0.011 0.000 0.312 302 T C -0.102 174.509 174.700 -0.148 0.000 1.066 302 T CA 0.044 62.039 62.100 -0.173 0.000 1.138 302 T CB 0.421 69.179 68.868 -0.183 0.000 1.014 302 T HN 0.150 nan 8.240 nan 0.000 0.544 303 D N 1.402 121.735 120.400 -0.112 0.000 2.450 303 D HA -0.001 4.646 4.640 0.011 0.000 0.247 303 D C 0.959 177.184 176.300 -0.125 0.000 1.162 303 D CA -0.387 53.543 54.000 -0.118 0.000 0.879 303 D CB 0.455 41.197 40.800 -0.097 0.000 1.163 303 D HN 0.351 nan 8.370 nan 0.000 0.472 304 L N 4.941 126.089 121.223 -0.126 0.000 2.056 304 L HA -0.104 4.242 4.340 0.011 0.000 0.207 304 L C 1.835 178.578 176.870 -0.213 0.000 1.078 304 L CA 1.425 56.202 54.840 -0.105 0.000 0.749 304 L CB -0.320 41.709 42.059 -0.051 0.000 0.901 304 L HN 0.500 nan 8.230 nan 0.000 0.433 305 V N 0.149 119.932 119.914 -0.218 0.000 2.295 305 V HA -0.292 3.835 4.120 0.011 0.000 0.246 305 V C 2.611 178.473 176.094 -0.387 0.000 1.049 305 V CA 2.038 64.165 62.300 -0.289 0.000 1.024 305 V CB -0.825 30.868 31.823 -0.216 0.000 0.648 305 V HN 0.652 nan 8.190 nan 0.000 0.447 306 E N 0.654 120.682 120.200 -0.286 0.000 2.085 306 E HA -0.261 4.096 4.350 0.011 0.000 0.194 306 E C 2.202 178.606 176.600 -0.327 0.000 0.994 306 E CA 1.582 57.808 56.400 -0.290 0.000 0.801 306 E CB -0.220 29.466 29.700 -0.023 0.000 0.743 306 E HN 0.538 nan 8.360 nan 0.000 0.453 307 A N 0.797 123.459 122.820 -0.263 0.000 1.908 307 A HA -0.148 4.179 4.320 0.011 0.000 0.218 307 A C 2.451 179.664 177.584 -0.618 0.000 1.181 307 A CA 1.616 53.482 52.037 -0.285 0.000 0.627 307 A CB -0.750 18.187 19.000 -0.105 0.000 0.818 307 A HN 0.238 nan 8.150 nan 0.000 0.445 308 V N 0.085 119.497 119.914 -0.837 0.000 2.295 308 V HA -0.266 3.860 4.120 0.011 0.000 0.246 308 V C 2.583 178.136 176.094 -0.900 0.000 1.049 308 V CA 2.021 63.586 62.300 -1.226 0.000 1.024 308 V CB -0.785 30.302 31.823 -1.226 0.000 0.648 308 V HN 0.577 nan 8.190 nan 0.000 0.447 309 L N 0.023 120.753 121.223 -0.822 0.000 2.046 309 L HA -0.170 4.176 4.340 0.011 0.000 0.208 309 L C 2.742 179.265 176.870 -0.578 0.000 1.077 309 L CA 1.627 55.932 54.840 -0.891 0.000 0.747 309 L CB -0.850 40.244 42.059 -1.608 0.000 0.896 309 L HN 0.362 nan 8.230 nan 0.000 0.432 310 A N -0.199 122.395 122.820 -0.378 0.000 1.877 310 A HA -0.154 4.173 4.320 0.011 0.000 0.216 310 A C 2.351 179.904 177.584 -0.051 0.000 1.186 310 A CA 1.844 53.948 52.037 0.111 0.000 0.620 310 A CB -0.891 18.205 19.000 0.160 0.000 0.822 310 A HN 0.174 nan 8.150 nan 0.000 0.443 311 V N -0.008 119.709 119.914 -0.328 0.000 2.252 311 V HA -0.381 3.745 4.120 0.011 0.000 0.249 311 V C 2.657 178.715 176.094 -0.061 0.000 1.056 311 V CA 2.517 64.600 62.300 -0.361 0.000 1.022 311 V CB -0.810 30.690 31.823 -0.539 0.000 0.641 311 V HN 0.599 nan 8.190 nan 0.000 0.445 312 M N -0.178 119.356 119.600 -0.109 0.000 2.195 312 M HA -0.208 4.279 4.480 0.011 0.000 0.260 312 M C 1.529 177.858 176.300 0.049 0.000 1.066 312 M CA 1.681 56.986 55.300 0.007 0.000 1.089 312 M CB -0.527 32.046 32.600 -0.044 0.000 1.377 312 M HN 0.334 nan 8.290 nan 0.000 0.411 313 D N -0.404 120.034 120.400 0.064 0.000 2.349 313 D HA 0.096 4.743 4.640 0.011 0.000 0.224 313 D C 1.311 177.692 176.300 0.136 0.000 1.029 313 D CA 0.874 54.947 54.000 0.123 0.000 0.879 313 D CB -0.044 40.873 40.800 0.195 0.000 0.906 313 D HN 0.502 nan 8.370 nan 0.000 0.528 314 G N 1.198 110.095 108.800 0.161 0.000 2.160 314 G HA2 -0.344 3.622 3.960 0.011 0.000 0.251 314 G HA3 -0.344 3.622 3.960 0.011 0.000 0.251 314 G C 0.275 175.305 174.900 0.216 0.000 1.008 314 G CA 0.195 45.416 45.100 0.202 0.000 0.724 314 G HN 0.294 nan 8.290 nan 0.000 0.514 315 K N 0.378 120.918 120.400 0.234 0.000 2.118 315 K HA 0.447 4.774 4.320 0.011 0.000 0.264 315 K C 0.529 177.298 176.600 0.282 0.000 1.000 315 K CA -0.720 55.694 56.287 0.211 0.000 0.929 315 K CB 0.623 33.232 32.500 0.182 0.000 1.021 315 K HN 0.109 nan 8.250 nan 0.000 0.463 316 E N 1.622 121.937 120.200 0.191 0.000 2.413 316 E HA 0.126 4.482 4.350 0.011 0.000 0.263 316 E C -0.786 175.954 176.600 0.233 0.000 1.015 316 E CA 0.036 56.546 56.400 0.182 0.000 0.916 316 E CB 0.623 30.384 29.700 0.101 0.000 0.947 316 E HN 0.264 nan 8.360 nan 0.000 0.440 317 L N 1.493 122.887 121.223 0.286 0.000 2.666 317 L HA 0.234 4.580 4.340 0.011 0.000 0.259 317 L C -1.200 175.831 176.870 0.269 0.000 0.919 317 L CA -0.157 54.846 54.840 0.272 0.000 0.927 317 L CB 1.992 44.246 42.059 0.325 0.000 1.423 317 L HN 0.503 nan 8.230 nan 0.000 0.426 318 E N 4.654 124.963 120.200 0.183 0.000 2.158 318 E HA 0.524 4.880 4.350 0.011 0.000 0.271 318 E C -1.342 175.340 176.600 0.137 0.000 0.911 318 E CA -0.705 55.800 56.400 0.174 0.000 0.767 318 E CB 1.136 30.913 29.700 0.127 0.000 1.120 318 E HN 0.715 nan 8.360 nan 0.000 0.405 319 L N 3.875 125.197 121.223 0.164 0.000 2.349 319 L HA 0.314 4.661 4.340 0.011 0.000 0.275 319 L C 0.281 177.057 176.870 -0.157 0.000 1.115 319 L CA -0.105 54.723 54.840 -0.020 0.000 0.820 319 L CB 0.796 42.887 42.059 0.054 0.000 1.135 319 L HN 0.524 nan 8.230 nan 0.000 0.445 320 E N 2.019 121.991 120.200 -0.378 0.000 2.195 320 E HA 0.437 4.794 4.350 0.011 0.000 0.271 320 E C -1.633 174.617 176.600 -0.584 0.000 0.923 320 E CA -0.617 55.622 56.400 -0.269 0.000 0.790 320 E CB 1.997 31.636 29.700 -0.102 0.000 1.155 320 E HN 0.365 nan 8.360 nan 0.000 0.402 321 W N 0.697 122.027 121.300 0.050 0.000 2.936 321 W HA 0.234 4.901 4.660 0.012 0.000 0.338 321 W C 0.136 176.679 176.519 0.041 0.000 1.121 321 W CA -0.770 56.603 57.345 0.047 0.000 1.209 321 W CB 1.632 31.116 29.460 0.040 0.000 1.420 321 W HN 0.379 nan 8.180 nan 0.000 0.516 322 T N -1.912 112.803 114.554 0.268 0.000 2.898 322 T HA 0.070 4.426 4.350 0.011 0.000 0.301 322 T C 0.659 175.464 174.700 0.175 0.000 1.049 322 T CA -0.186 62.021 62.100 0.178 0.000 1.095 322 T CB 1.107 70.059 68.868 0.141 0.000 0.976 322 T HN 0.449 nan 8.240 nan 0.000 0.539 323 D N 0.723 121.194 120.400 0.117 0.000 2.144 323 D HA -0.048 4.598 4.640 0.011 0.000 0.200 323 D C 0.654 177.000 176.300 0.076 0.000 0.978 323 D CA 0.842 54.894 54.000 0.087 0.000 0.833 323 D CB 0.015 40.852 40.800 0.062 0.000 0.961 323 D HN 0.725 nan 8.370 nan 0.000 0.470 324 E N 0.954 121.201 120.200 0.079 0.000 2.502 324 E HA 0.201 4.558 4.350 0.011 0.000 0.261 324 E C -0.057 176.590 176.600 0.079 0.000 0.974 324 E CA -0.066 56.376 56.400 0.070 0.000 0.936 324 E CB 0.750 30.492 29.700 0.070 0.000 0.926 324 E HN 0.058 nan 8.360 nan 0.000 0.459 325 A N 2.909 125.766 122.820 0.062 0.000 2.302 325 A HA 0.457 4.784 4.320 0.011 0.000 0.285 325 A C -0.360 177.268 177.584 0.073 0.000 1.105 325 A CA -0.589 51.490 52.037 0.069 0.000 0.816 325 A CB 0.938 19.970 19.000 0.054 0.000 1.067 325 A HN 0.354 nan 8.150 nan 0.000 0.489 326 V N 1.987 121.957 119.914 0.092 0.000 2.638 326 V HA 0.553 4.679 4.120 0.011 0.000 0.306 326 V C -0.484 175.675 176.094 0.108 0.000 1.052 326 V CA -0.363 61.987 62.300 0.083 0.000 0.885 326 V CB 1.338 33.218 31.823 0.095 0.000 0.999 326 V HN 0.864 nan 8.190 nan 0.000 0.424 327 L N 3.615 124.879 121.223 0.068 0.000 2.381 327 L HA 1.033 5.379 4.340 0.011 0.000 0.268 327 L C 0.015 176.884 176.870 -0.001 0.000 0.997 327 L CA -0.088 54.805 54.840 0.090 0.000 0.818 327 L CB 2.185 44.284 42.059 0.067 0.000 1.310 327 L HN 0.781 nan 8.230 nan 0.000 0.416 328 G N 3.202 112.001 108.800 -0.002 0.000 2.617 328 G HA2 0.613 4.580 3.960 0.011 0.000 0.306 328 G HA3 0.613 4.580 3.960 0.011 0.000 0.306 328 G C -1.777 173.048 174.900 -0.126 0.000 1.360 328 G CA -0.445 44.608 45.100 -0.078 0.000 0.983 328 G HN 0.455 nan 8.290 nan 0.000 0.496 329 V N 1.909 121.684 119.914 -0.232 0.000 2.448 329 V HA 0.404 4.531 4.120 0.011 0.000 0.295 329 V C 0.142 176.091 176.094 -0.243 0.000 1.025 329 V CA -0.844 61.303 62.300 -0.255 0.000 0.859 329 V CB 1.554 33.105 31.823 -0.453 0.000 0.988 329 V HN 0.568 nan 8.190 nan 0.000 0.431 330 V N 6.181 125.990 119.914 -0.175 0.000 2.530 330 V HA 0.307 4.434 4.120 0.011 0.000 0.282 330 V C -0.125 175.829 176.094 -0.233 0.000 1.048 330 V CA -0.327 61.851 62.300 -0.203 0.000 0.997 330 V CB 1.213 32.930 31.823 -0.176 0.000 0.987 330 V HN 0.616 nan 8.190 nan 0.000 0.477 331 L N 5.370 126.430 121.223 -0.273 0.000 2.264 331 L HA 0.735 5.082 4.340 0.011 0.000 0.289 331 L C 0.407 177.078 176.870 -0.332 0.000 1.044 331 L CA 0.360 55.048 54.840 -0.252 0.000 0.807 331 L CB 1.043 42.975 42.059 -0.212 0.000 1.192 331 L HN 0.743 nan 8.230 nan 0.000 0.425 332 A N 2.380 124.919 122.820 -0.469 0.000 2.354 332 A HA 0.923 5.249 4.320 0.011 0.000 0.321 332 A C -0.238 177.228 177.584 -0.197 0.000 1.125 332 A CA -0.578 51.166 52.037 -0.489 0.000 0.799 332 A CB 1.209 19.829 19.000 -0.634 0.000 1.293 332 A HN 0.743 nan 8.150 nan 0.000 0.452 333 A N 1.491 124.246 122.820 -0.109 0.000 2.454 333 A HA 0.416 4.742 4.320 0.011 0.000 0.260 333 A C 0.379 178.221 177.584 0.430 0.000 1.106 333 A CA -0.209 51.904 52.037 0.128 0.000 0.780 333 A CB -0.381 18.652 19.000 0.054 0.000 1.044 333 A HN 0.744 nan 8.150 nan 0.000 0.498 334 K N 1.249 121.935 120.400 0.478 0.000 2.548 334 K HA 0.101 4.428 4.320 0.011 0.000 0.277 334 K C 1.391 178.199 176.600 0.347 0.000 1.001 334 K CA 1.442 57.962 56.287 0.389 0.000 1.102 334 K CB 0.016 32.645 32.500 0.214 0.000 0.848 334 K HN 1.441 nan 8.250 nan 0.000 0.487 335 G N 2.491 111.448 108.800 0.262 0.000 2.317 335 G HA2 -0.344 3.623 3.960 0.011 0.000 0.227 335 G HA3 -0.344 3.623 3.960 0.011 0.000 0.227 335 G C -0.035 175.088 174.900 0.371 0.000 1.042 335 G CA 0.231 45.494 45.100 0.272 0.000 0.623 335 G HN 0.708 nan 8.290 nan 0.000 0.509 336 Y N 4.253 124.780 120.300 0.380 0.000 2.702 336 Y HA 0.410 4.967 4.550 0.012 0.000 0.336 336 Y C -0.942 175.120 175.900 0.269 0.000 1.235 336 Y CA -0.309 57.974 58.100 0.304 0.000 1.492 336 Y CB 1.086 39.622 38.460 0.127 0.000 1.308 336 Y HN 0.089 nan 8.280 nan 0.000 0.589 337 P HA 0.142 nan 4.420 nan 0.000 0.253 337 P C 0.438 177.633 177.300 -0.175 0.000 1.260 337 P CA 0.538 63.129 63.100 -0.849 0.000 0.800 337 P CB 0.106 31.350 31.700 -0.760 0.000 1.162 338 G N 0.567 109.375 108.800 0.013 0.000 2.485 338 G HA2 0.422 4.389 3.960 0.011 0.000 0.260 338 G HA3 0.422 4.389 3.960 0.011 0.000 0.260 338 G C -0.372 174.646 174.900 0.197 0.000 1.459 338 G CA -0.233 44.922 45.100 0.092 0.000 1.060 338 G HN 0.252 nan 8.290 nan 0.000 0.546 339 A N -0.701 122.183 122.820 0.106 0.000 2.520 339 A HA 0.539 4.865 4.320 0.011 0.000 0.245 339 A C -0.536 177.114 177.584 0.110 0.000 1.072 339 A CA 0.155 52.203 52.037 0.018 0.000 0.761 339 A CB -0.600 18.394 19.000 -0.010 0.000 1.004 339 A HN 1.096 nan 8.150 nan 0.000 0.499 340 Y N -0.330 120.049 120.300 0.132 0.000 2.576 340 Y HA 0.766 5.323 4.550 0.011 0.000 0.346 340 Y C -0.358 175.616 175.900 0.124 0.000 1.018 340 Y CA -1.605 56.590 58.100 0.158 0.000 1.050 340 Y CB 1.128 39.725 38.460 0.228 0.000 1.280 340 Y HN 0.483 nan 8.280 nan 0.000 0.474 341 E N 2.264 122.652 120.200 0.313 0.000 2.249 341 E HA 0.386 4.743 4.350 0.011 0.000 0.280 341 E C -0.797 175.975 176.600 0.287 0.000 1.016 341 E CA -0.582 55.940 56.400 0.203 0.000 0.830 341 E CB 1.452 31.241 29.700 0.147 0.000 1.081 341 E HN 0.761 nan 8.360 nan 0.000 0.395 342 R N -0.185 120.439 120.500 0.206 0.000 2.607 342 R HA 0.590 4.936 4.340 0.011 0.000 0.261 342 R C 0.888 177.287 176.300 0.166 0.000 1.051 342 R CA -0.092 56.139 56.100 0.218 0.000 1.110 342 R CB 0.765 31.184 30.300 0.199 0.000 1.158 342 R HN 0.697 nan 8.270 nan 0.000 0.543 343 G N -0.596 108.316 108.800 0.187 0.000 2.132 343 G HA2 -0.253 3.714 3.960 0.011 0.000 0.234 343 G HA3 -0.253 3.714 3.960 0.011 0.000 0.234 343 G C -0.001 175.062 174.900 0.271 0.000 0.989 343 G CA -0.028 45.176 45.100 0.172 0.000 0.676 343 G HN 0.804 nan 8.290 nan 0.000 0.522 344 A N -0.066 122.913 122.820 0.266 0.000 2.363 344 A HA 0.659 4.986 4.320 0.011 0.000 0.270 344 A C 0.457 178.198 177.584 0.261 0.000 1.121 344 A CA 0.365 52.546 52.037 0.241 0.000 0.800 344 A CB 0.520 19.622 19.000 0.170 0.000 1.052 344 A HN 0.637 nan 8.150 nan 0.000 0.493 345 E N 1.787 122.103 120.200 0.192 0.000 2.338 345 E HA 0.375 4.732 4.350 0.011 0.000 0.272 345 E C -1.003 175.571 176.600 -0.043 0.000 1.029 345 E CA -0.139 56.229 56.400 -0.053 0.000 0.872 345 E CB 0.388 30.051 29.700 -0.062 0.000 1.015 345 E HN 0.546 nan 8.360 nan 0.000 0.417 346 I N 5.021 125.537 120.570 -0.091 0.000 2.330 346 I HA 0.351 4.527 4.170 0.011 0.000 0.289 346 I C 0.208 176.318 176.117 -0.012 0.000 1.001 346 I CA -0.501 60.783 61.300 -0.026 0.000 1.193 346 I CB 1.327 39.312 38.000 -0.025 0.000 1.345 346 I HN 0.410 nan 8.210 nan 0.000 0.461 347 R N 3.279 123.773 120.500 -0.011 0.000 2.787 347 R HA 0.687 5.033 4.340 0.011 0.000 0.271 347 R C 0.646 176.936 176.300 -0.016 0.000 0.993 347 R CA -0.312 55.790 56.100 0.004 0.000 0.993 347 R CB 1.713 32.017 30.300 0.008 0.000 1.155 347 R HN 0.874 nan 8.270 nan 0.000 0.486 348 G N 0.712 109.508 108.800 -0.007 0.000 2.144 348 G HA2 -0.216 3.750 3.960 0.011 0.000 0.218 348 G HA3 -0.216 3.750 3.960 0.011 0.000 0.218 348 G C 0.550 175.411 174.900 -0.065 0.000 0.988 348 G CA -0.155 44.927 45.100 -0.029 0.000 0.659 348 G HN 0.499 nan 8.290 nan 0.000 0.522 349 L N 0.258 121.434 121.223 -0.080 0.000 2.201 349 L HA 0.032 4.378 4.340 0.011 0.000 0.212 349 L C 2.143 178.956 176.870 -0.094 0.000 1.105 349 L CA 1.419 56.162 54.840 -0.162 0.000 0.775 349 L CB -0.310 41.540 42.059 -0.349 0.000 0.913 349 L HN 0.154 nan 8.230 nan 0.000 0.440 350 D N 0.313 120.701 120.400 -0.020 0.000 2.312 350 D HA -0.096 4.550 4.640 0.011 0.000 0.211 350 D C 1.979 178.264 176.300 -0.025 0.000 0.964 350 D CA 0.794 54.794 54.000 -0.000 0.000 0.877 350 D CB 0.092 40.912 40.800 0.033 0.000 0.924 350 D HN 0.359 nan 8.370 nan 0.000 0.515 351 R N -0.071 120.404 120.500 -0.041 0.000 2.300 351 R HA 0.240 4.586 4.340 0.011 0.000 0.199 351 R C 0.913 177.177 176.300 -0.060 0.000 0.920 351 R CA -0.080 55.996 56.100 -0.041 0.000 1.046 351 R CB 0.720 30.998 30.300 -0.037 0.000 0.984 351 R HN 0.108 nan 8.270 nan 0.000 0.493 352 I N 1.534 122.053 120.570 -0.086 0.000 2.529 352 I HA -0.045 4.132 4.170 0.011 0.000 0.284 352 I C 0.870 176.927 176.117 -0.099 0.000 1.082 352 I CA -0.125 61.108 61.300 -0.113 0.000 1.406 352 I CB 1.262 39.164 38.000 -0.162 0.000 1.405 352 I HN 0.108 nan 8.210 nan 0.000 0.548 353 S N 7.540 123.182 115.700 -0.097 0.000 2.573 353 S HA 0.152 4.629 4.470 0.011 0.000 0.277 353 S C -1.691 172.852 174.600 -0.095 0.000 1.346 353 S CA -0.781 57.371 58.200 -0.081 0.000 1.034 353 S CB 0.856 64.012 63.200 -0.073 0.000 0.879 353 S HN 0.423 nan 8.310 nan 0.000 0.528 354 P HA 0.173 nan 4.420 nan 0.000 0.240 354 P C 0.053 177.301 177.300 -0.088 0.000 1.190 354 P CA 0.388 63.442 63.100 -0.076 0.000 0.781 354 P CB 0.096 31.771 31.700 -0.041 0.000 0.931 355 D N -0.509 119.842 120.400 -0.082 0.000 2.350 355 D HA 0.110 4.756 4.640 0.011 0.000 0.213 355 D C 0.931 177.149 176.300 -0.137 0.000 1.031 355 D CA 0.181 54.133 54.000 -0.080 0.000 0.861 355 D CB -0.094 40.679 40.800 -0.045 0.000 0.926 355 D HN 0.087 nan 8.370 nan 0.000 0.520 356 A N 0.743 123.458 122.820 -0.175 0.000 2.407 356 A HA 0.452 4.778 4.320 0.011 0.000 0.248 356 A C 0.010 177.370 177.584 -0.374 0.000 1.082 356 A CA -0.191 51.703 52.037 -0.238 0.000 0.785 356 A CB 0.333 19.197 19.000 -0.227 0.000 1.020 356 A HN 0.157 nan 8.150 nan 0.000 0.489 357 L N 2.121 123.055 121.223 -0.481 0.000 2.305 357 L HA 0.448 4.795 4.340 0.011 0.000 0.284 357 L C -0.811 175.529 176.870 -0.883 0.000 1.013 357 L CA -0.552 53.782 54.840 -0.844 0.000 0.819 357 L CB 1.342 42.859 42.059 -0.903 0.000 1.227 357 L HN 0.605 nan 8.230 nan 0.000 0.417 358 L N 4.465 125.101 121.223 -0.979 0.000 2.324 358 L HA 0.514 4.860 4.340 0.011 0.000 0.274 358 L C -1.091 175.300 176.870 -0.799 0.000 1.012 358 L CA 0.053 54.466 54.840 -0.712 0.000 0.859 358 L CB 0.613 42.389 42.059 -0.472 0.000 1.224 358 L HN 0.190 nan 8.230 nan 0.000 0.429 359 F N 3.436 123.126 119.950 -0.433 0.000 2.390 359 F HA 0.358 4.892 4.527 0.012 0.000 0.361 359 F C 0.438 176.164 175.800 -0.122 0.000 1.124 359 F CA -0.444 57.324 58.000 -0.385 0.000 1.149 359 F CB 0.274 39.064 39.000 -0.349 0.000 1.160 359 F HN 0.436 nan 8.300 nan 0.000 0.501 360 H N 1.668 120.895 119.070 0.262 0.000 2.767 360 H HA 0.439 5.003 4.556 0.014 0.000 0.316 360 H C 0.579 175.968 175.328 0.103 0.000 1.059 360 H CA 0.242 56.356 56.048 0.110 0.000 1.461 360 H CB 1.330 31.156 29.762 0.107 0.000 1.475 360 H HN 0.735 nan 8.280 nan 0.000 0.531 361 A N 2.620 125.479 122.820 0.065 0.000 2.192 361 A HA 0.361 4.688 4.320 0.011 0.000 0.208 361 A C 1.364 178.968 177.584 0.034 0.000 1.220 361 A CA 0.627 52.688 52.037 0.039 0.000 0.900 361 A CB 0.384 19.356 19.000 -0.046 0.000 0.937 361 A HN 0.737 nan 8.150 nan 0.000 0.487 362 G N 0.677 109.496 108.800 0.033 0.000 5.114 362 G HA2 0.410 4.376 3.960 0.011 0.000 0.209 362 G HA3 0.410 4.376 3.960 0.011 0.000 0.209 362 G C -0.171 174.780 174.900 0.086 0.000 1.021 362 G CA 0.448 45.572 45.100 0.039 0.000 0.608 362 G HN 0.569 nan 8.290 nan 0.000 0.360 363 T N -1.421 113.239 114.554 0.178 0.000 2.940 363 T HA 0.807 5.163 4.350 0.011 0.000 0.288 363 T C -0.298 174.610 174.700 0.346 0.000 1.033 363 T CA -0.862 61.408 62.100 0.284 0.000 1.033 363 T CB 2.538 71.652 68.868 0.410 0.000 1.079 363 T HN 0.498 nan 8.240 nan 0.000 0.496 364 K N 0.434 121.067 120.400 0.388 0.000 2.375 364 K HA 0.743 5.069 4.320 0.011 0.000 0.249 364 K C -0.969 175.803 176.600 0.287 0.000 0.942 364 K CA -1.260 55.209 56.287 0.304 0.000 0.806 364 K CB 1.694 34.316 32.500 0.204 0.000 1.227 364 K HN 0.206 nan 8.250 nan 0.000 0.430 365 R N 1.709 122.224 120.500 0.025 0.000 2.338 365 R HA 0.369 4.716 4.340 0.011 0.000 0.317 365 R C -1.238 174.997 176.300 -0.107 0.000 0.968 365 R CA -0.492 55.412 56.100 -0.327 0.000 0.849 365 R CB 1.056 31.057 30.300 -0.498 0.000 1.128 365 R HN 0.972 nan 8.270 nan 0.000 0.448 366 E N 0.804 120.984 120.200 -0.032 0.000 2.397 366 E HA 0.286 4.642 4.350 0.011 0.000 0.293 366 E C -0.511 176.121 176.600 0.052 0.000 0.930 366 E CA -0.050 56.363 56.400 0.022 0.000 0.793 366 E CB 1.108 30.828 29.700 0.032 0.000 1.259 366 E HN 0.717 nan 8.360 nan 0.000 0.406 367 G N 2.731 111.524 108.800 -0.012 0.000 2.323 367 G HA2 -0.243 3.724 3.960 0.011 0.000 0.292 367 G HA3 -0.243 3.724 3.960 0.011 0.000 0.292 367 G C 0.909 175.792 174.900 -0.028 0.000 1.040 367 G CA 0.874 45.970 45.100 -0.007 0.000 0.942 367 G HN 1.492 nan 8.290 nan 0.000 0.506 368 G N -2.363 106.382 108.800 -0.093 0.000 2.180 368 G HA2 0.154 4.121 3.960 0.011 0.000 0.263 368 G HA3 0.154 4.121 3.960 0.011 0.000 0.263 368 G C 0.702 175.497 174.900 -0.174 0.000 0.989 368 G CA 1.457 46.474 45.100 -0.139 0.000 0.692 368 G HN 2.362 nan 8.290 nan 0.000 0.526 369 A N -1.416 121.307 122.820 -0.161 0.000 2.346 369 A HA 0.836 5.163 4.320 0.011 0.000 0.313 369 A C -0.695 176.642 177.584 -0.411 0.000 1.140 369 A CA -0.814 51.079 52.037 -0.240 0.000 0.826 369 A CB 1.090 19.983 19.000 -0.178 0.000 1.332 369 A HN 0.626 nan 8.150 nan 0.000 0.457 370 W N -0.534 120.540 121.300 -0.376 0.000 2.573 370 W HA 0.667 5.327 4.660 0.000 0.000 0.326 370 W C -1.236 174.928 176.519 -0.592 0.000 1.049 370 W CA 0.182 57.361 57.345 -0.277 0.000 1.220 370 W CB 1.490 30.880 29.460 -0.117 0.000 1.373 370 W HN 0.591 nan 8.180 nan 0.000 0.507 371 Y N 0.232 120.716 120.300 0.307 0.000 2.553 371 Y HA 0.371 4.927 4.550 0.011 0.000 0.347 371 Y C 0.558 176.564 175.900 0.178 0.000 1.019 371 Y CA -1.566 56.647 58.100 0.187 0.000 1.032 371 Y CB 1.726 40.260 38.460 0.124 0.000 1.284 371 Y HN 0.308 nan 8.280 nan 0.000 0.466 372 T N -0.849 113.871 114.554 0.277 0.000 2.901 372 T HA 0.251 4.607 4.350 0.011 0.000 0.301 372 T C -0.112 174.717 174.700 0.214 0.000 1.012 372 T CA -0.234 61.979 62.100 0.189 0.000 1.135 372 T CB 0.455 69.412 68.868 0.150 0.000 0.936 372 T HN 0.660 nan 8.240 nan 0.000 0.539 373 N N 1.263 120.067 118.700 0.173 0.000 2.666 373 N HA 0.464 5.210 4.740 0.011 0.000 0.253 373 N C -0.393 175.213 175.510 0.160 0.000 1.621 373 N CA 0.207 53.368 53.050 0.185 0.000 0.785 373 N CB 0.549 39.143 38.487 0.178 0.000 1.332 373 N HN 1.271 nan 8.380 nan 0.000 0.514 374 G N -1.549 107.333 108.800 0.137 0.000 2.336 374 G HA2 0.328 4.294 3.960 0.011 0.000 0.300 374 G HA3 0.328 4.294 3.960 0.011 0.000 0.300 374 G C 0.424 175.014 174.900 -0.516 0.000 1.375 374 G CA -0.198 44.910 45.100 0.012 0.000 0.885 374 G HN 0.242 nan 8.290 nan 0.000 0.599 375 G N -0.687 107.657 108.800 -0.759 0.000 2.425 375 G HA2 0.164 4.130 3.960 0.011 0.000 0.213 375 G HA3 0.164 4.130 3.960 0.011 0.000 0.213 375 G C 0.736 175.025 174.900 -1.018 0.000 1.201 375 G CA 0.335 44.725 45.100 -1.182 0.000 0.799 375 G HN 0.638 nan 8.290 nan 0.000 0.534 376 R N 0.111 120.104 120.500 -0.845 0.000 2.265 376 R HA 0.438 4.784 4.340 0.011 0.000 0.314 376 R C 0.301 176.385 176.300 -0.361 0.000 1.053 376 R CA -0.462 55.262 56.100 -0.626 0.000 0.931 376 R CB 2.145 32.156 30.300 -0.483 0.000 1.024 376 R HN 0.098 nan 8.270 nan 0.000 0.457 377 V N 3.733 123.464 119.914 -0.305 0.000 2.806 377 V HA 0.191 4.317 4.120 0.011 0.000 0.239 377 V C 0.404 176.369 176.094 -0.216 0.000 1.113 377 V CA 0.765 62.940 62.300 -0.209 0.000 1.137 377 V CB 0.187 31.904 31.823 -0.175 0.000 0.865 377 V HN 0.523 nan 8.190 nan 0.000 0.482 378 L N -0.420 120.647 121.223 -0.261 0.000 2.469 378 L HA 0.618 4.964 4.340 0.011 0.000 0.256 378 L C -1.368 175.353 176.870 -0.249 0.000 1.006 378 L CA -0.431 54.230 54.840 -0.298 0.000 0.832 378 L CB 2.679 44.488 42.059 -0.417 0.000 1.421 378 L HN 0.046 nan 8.230 nan 0.000 0.410 379 L N 1.928 123.027 121.223 -0.206 0.000 2.381 379 L HA 0.637 4.983 4.340 0.011 0.000 0.274 379 L C -1.551 175.184 176.870 -0.224 0.000 0.988 379 L CA -0.441 54.292 54.840 -0.178 0.000 0.824 379 L CB 1.946 43.962 42.059 -0.072 0.000 1.263 379 L HN 0.558 nan 8.230 nan 0.000 0.410 380 L N 5.276 126.325 121.223 -0.291 0.000 2.272 380 L HA 0.831 5.177 4.340 0.011 0.000 0.289 380 L C -0.346 176.368 176.870 -0.259 0.000 1.032 380 L CA -0.146 54.502 54.840 -0.320 0.000 0.810 380 L CB 1.358 43.190 42.059 -0.379 0.000 1.205 380 L HN 0.820 nan 8.230 nan 0.000 0.422 381 A N 4.328 127.015 122.820 -0.221 0.000 2.355 381 A HA 0.921 5.248 4.320 0.011 0.000 0.324 381 A C -0.817 176.665 177.584 -0.170 0.000 1.117 381 A CA -0.274 51.675 52.037 -0.146 0.000 0.785 381 A CB 1.594 20.580 19.000 -0.024 0.000 1.254 381 A HN 0.838 nan 8.150 nan 0.000 0.453 382 A N 1.693 124.439 122.820 -0.123 0.000 2.380 382 A HA 0.719 5.046 4.320 0.011 0.000 0.315 382 A C -0.267 177.295 177.584 -0.037 0.000 1.101 382 A CA -0.742 51.238 52.037 -0.096 0.000 0.771 382 A CB 0.962 19.903 19.000 -0.098 0.000 1.287 382 A HN 0.766 nan 8.150 nan 0.000 0.436 383 K N 0.128 120.517 120.400 -0.020 0.000 2.154 383 K HA 0.567 4.894 4.320 0.011 0.000 0.264 383 K C 0.096 176.702 176.600 0.010 0.000 1.008 383 K CA 0.033 56.329 56.287 0.016 0.000 0.937 383 K CB 1.520 34.040 32.500 0.034 0.000 1.002 383 K HN 0.863 nan 8.250 nan 0.000 0.469 384 G N 0.204 109.017 108.800 0.022 0.000 2.718 384 G HA2 0.055 4.021 3.960 0.011 0.000 0.295 384 G HA3 0.055 4.021 3.960 0.011 0.000 0.295 384 G C 0.110 175.023 174.900 0.022 0.000 1.421 384 G CA -0.497 44.612 45.100 0.014 0.000 0.902 384 G HN 0.729 nan 8.290 nan 0.000 0.501 385 E N -0.264 119.947 120.200 0.017 0.000 2.118 385 E HA -0.099 4.257 4.350 0.011 0.000 0.195 385 E C 1.163 177.772 176.600 0.016 0.000 0.992 385 E CA 1.744 58.156 56.400 0.019 0.000 0.804 385 E CB 0.099 29.808 29.700 0.015 0.000 0.741 385 E HN 0.580 nan 8.360 nan 0.000 0.458 386 T N -3.342 111.217 114.554 0.009 0.000 2.926 386 T HA 0.262 4.618 4.350 0.011 0.000 0.289 386 T C 1.190 175.887 174.700 -0.004 0.000 1.054 386 T CA -0.837 61.265 62.100 0.002 0.000 1.015 386 T CB 1.210 70.074 68.868 -0.006 0.000 1.167 386 T HN 0.063 nan 8.240 nan 0.000 0.526 387 L N 0.880 122.093 121.223 -0.017 0.000 1.990 387 L HA -0.080 4.266 4.340 0.011 0.000 0.213 387 L C 3.096 179.931 176.870 -0.059 0.000 1.072 387 L CA 2.282 57.093 54.840 -0.048 0.000 0.755 387 L CB -1.070 40.933 42.059 -0.093 0.000 0.889 387 L HN 1.011 nan 8.230 nan 0.000 0.432 388 A N -0.109 122.681 122.820 -0.050 0.000 1.892 388 A HA -0.303 4.023 4.320 0.011 0.000 0.218 388 A C 2.225 179.801 177.584 -0.013 0.000 1.188 388 A CA 2.287 54.304 52.037 -0.034 0.000 0.631 388 A CB -0.493 18.490 19.000 -0.028 0.000 0.822 388 A HN 0.431 nan 8.150 nan 0.000 0.447 389 K N -0.533 119.861 120.400 -0.009 0.000 2.026 389 K HA -0.046 4.280 4.320 0.011 0.000 0.208 389 K C 2.356 178.956 176.600 -0.001 0.000 1.048 389 K CA 1.167 57.453 56.287 -0.002 0.000 0.929 389 K CB -0.358 32.142 32.500 -0.001 0.000 0.713 389 K HN 0.458 nan 8.250 nan 0.000 0.439 390 A N 1.866 124.684 122.820 -0.004 0.000 1.877 390 A HA -0.248 4.078 4.320 0.011 0.000 0.216 390 A C 2.074 179.654 177.584 -0.006 0.000 1.186 390 A CA 1.876 53.909 52.037 -0.007 0.000 0.620 390 A CB -0.457 18.545 19.000 0.004 0.000 0.822 390 A HN 0.262 nan 8.150 nan 0.000 0.443 391 K N -0.103 120.300 120.400 0.006 0.000 2.001 391 K HA -0.249 4.077 4.320 0.011 0.000 0.214 391 K C 1.909 178.594 176.600 0.143 0.000 1.050 391 K CA 1.993 58.322 56.287 0.070 0.000 0.934 391 K CB -0.276 32.257 32.500 0.055 0.000 0.718 391 K HN 0.586 nan 8.250 nan 0.000 0.443 392 E N 0.502 120.752 120.200 0.084 0.000 2.048 392 E HA -0.246 4.110 4.350 0.011 0.000 0.202 392 E C 2.051 178.685 176.600 0.056 0.000 1.021 392 E CA 2.156 58.601 56.400 0.075 0.000 0.825 392 E CB -0.045 29.674 29.700 0.031 0.000 0.756 392 E HN 0.273 nan 8.360 nan 0.000 0.454 393 K N 0.215 120.623 120.400 0.012 0.000 2.044 393 K HA -0.225 4.102 4.320 0.011 0.000 0.210 393 K C 2.171 178.737 176.600 -0.057 0.000 1.049 393 K CA 1.404 57.678 56.287 -0.021 0.000 0.927 393 K CB -0.255 32.224 32.500 -0.035 0.000 0.713 393 K HN 0.137 nan 8.250 nan 0.000 0.443 394 A N 0.460 123.228 122.820 -0.088 0.000 1.858 394 A HA -0.173 4.154 4.320 0.011 0.000 0.216 394 A C 1.977 179.397 177.584 -0.273 0.000 1.190 394 A CA 1.384 53.291 52.037 -0.217 0.000 0.617 394 A CB -0.876 17.952 19.000 -0.286 0.000 0.827 394 A HN 0.291 nan 8.150 nan 0.000 0.443 395 Y N 0.193 120.452 120.300 -0.068 0.000 2.274 395 Y HA -0.152 4.405 4.550 0.012 0.000 0.290 395 Y C 2.477 178.357 175.900 -0.034 0.000 1.145 395 Y CA 1.700 59.778 58.100 -0.037 0.000 1.203 395 Y CB -0.279 38.192 38.460 0.018 0.000 0.984 395 Y HN 0.451 nan 8.280 nan 0.000 0.533 396 E N -0.619 119.633 120.200 0.086 0.000 2.072 396 E HA -0.209 4.148 4.350 0.011 0.000 0.191 396 E C 2.162 178.754 176.600 -0.014 0.000 0.985 396 E CA 1.035 57.459 56.400 0.041 0.000 0.801 396 E CB 0.003 29.713 29.700 0.018 0.000 0.750 396 E HN 0.413 nan 8.360 nan 0.000 0.452 397 Q N 0.327 120.085 119.800 -0.070 0.000 2.083 397 Q HA -0.075 4.272 4.340 0.011 0.000 0.198 397 Q C 2.386 178.296 176.000 -0.150 0.000 0.969 397 Q CA 0.778 56.512 55.803 -0.115 0.000 0.838 397 Q CB -0.253 28.393 28.738 -0.154 0.000 0.900 397 Q HN 0.349 nan 8.270 nan 0.000 0.436 398 L N 0.399 121.495 121.223 -0.212 0.000 2.129 398 L HA -0.201 4.145 4.340 0.011 0.000 0.212 398 L C 2.105 178.879 176.870 -0.159 0.000 1.087 398 L CA 1.146 55.796 54.840 -0.318 0.000 0.757 398 L CB -0.434 41.285 42.059 -0.566 0.000 0.896 398 L HN 0.118 nan 8.230 nan 0.000 0.434 399 A N -0.724 122.082 122.820 -0.024 0.000 2.206 399 A HA 0.098 4.425 4.320 0.011 0.000 0.211 399 A C 2.314 179.909 177.584 0.018 0.000 1.158 399 A CA 1.020 53.094 52.037 0.062 0.000 0.761 399 A CB -0.406 18.649 19.000 0.091 0.000 0.801 399 A HN 0.378 nan 8.150 nan 0.000 0.473 400 A N -0.329 122.473 122.820 -0.031 0.000 2.167 400 A HA 0.280 4.607 4.320 0.011 0.000 0.214 400 A C 0.814 178.372 177.584 -0.043 0.000 1.151 400 A CA 0.240 52.255 52.037 -0.037 0.000 0.735 400 A CB -0.335 18.629 19.000 -0.060 0.000 0.802 400 A HN 0.457 nan 8.150 nan 0.000 0.467 401 I N 1.439 121.976 120.570 -0.055 0.000 2.315 401 I HA 0.209 4.385 4.170 0.011 0.000 0.291 401 I C -1.074 175.043 176.117 -0.000 0.000 1.006 401 I CA -0.579 60.686 61.300 -0.058 0.000 1.265 401 I CB 1.225 39.149 38.000 -0.126 0.000 1.387 401 I HN 0.063 nan 8.210 nan 0.000 0.475 402 D N 6.288 126.689 120.400 0.002 0.000 2.303 402 D HA 0.394 5.041 4.640 0.011 0.000 0.236 402 D C -1.066 175.253 176.300 0.030 0.000 1.068 402 D CA -0.118 53.899 54.000 0.029 0.000 0.830 402 D CB 2.283 43.099 40.800 0.027 0.000 1.109 402 D HN 0.447 nan 8.370 nan 0.000 0.496 403 C N 2.704 122.037 119.300 0.055 0.000 2.924 403 C HA 0.120 4.586 4.460 0.011 0.000 0.400 403 C C 0.453 175.495 174.990 0.087 0.000 1.032 403 C CA -0.637 58.418 59.018 0.061 0.000 1.236 403 C CB 0.907 28.676 27.740 0.048 0.000 1.660 403 C HN 0.589 nan 8.230 nan 0.000 0.510 404 D N 2.390 122.841 120.400 0.085 0.000 2.323 404 D HA 0.068 4.715 4.640 0.011 0.000 0.209 404 D C 1.809 178.176 176.300 0.110 0.000 0.973 404 D CA 1.141 55.193 54.000 0.088 0.000 0.874 404 D CB 0.341 41.184 40.800 0.072 0.000 0.930 404 D HN 0.880 nan 8.370 nan 0.000 0.521 405 G N 0.085 108.958 108.800 0.122 0.000 3.181 405 G HA2 0.261 4.227 3.960 0.011 0.000 0.219 405 G HA3 0.261 4.227 3.960 0.011 0.000 0.219 405 G C 0.486 175.493 174.900 0.179 0.000 1.182 405 G CA 0.006 45.196 45.100 0.150 0.000 0.791 405 G HN 0.108 nan 8.290 nan 0.000 0.537 406 L N -0.268 121.065 121.223 0.184 0.000 2.371 406 L HA 0.750 5.097 4.340 0.011 0.000 0.262 406 L C -0.633 176.432 176.870 0.323 0.000 1.006 406 L CA -1.423 53.539 54.840 0.204 0.000 0.818 406 L CB 2.353 44.472 42.059 0.099 0.000 1.354 406 L HN 0.223 nan 8.230 nan 0.000 0.415 407 F N 0.567 120.592 119.950 0.126 0.000 2.692 407 F HA 0.855 5.390 4.527 0.012 0.000 0.320 407 F C -1.424 174.505 175.800 0.215 0.000 1.123 407 F CA -1.043 57.026 58.000 0.115 0.000 0.961 407 F CB 1.731 40.780 39.000 0.082 0.000 1.383 407 F HN 0.406 nan 8.300 nan 0.000 0.483 408 Y N -1.466 118.860 120.300 0.044 0.000 2.604 408 Y HA 0.613 5.171 4.550 0.013 0.000 0.331 408 Y C -1.274 174.731 175.900 0.174 0.000 1.158 408 Y CA -2.019 56.029 58.100 -0.087 0.000 1.056 408 Y CB 0.975 39.376 38.460 -0.099 0.000 1.330 408 Y HN 0.775 nan 8.280 nan 0.000 0.457 409 R N 2.151 122.814 120.500 0.271 0.000 2.491 409 R HA 0.308 4.655 4.340 0.011 0.000 0.283 409 R C 0.260 176.775 176.300 0.358 0.000 1.072 409 R CA -0.641 55.612 56.100 0.255 0.000 1.048 409 R CB 0.669 31.090 30.300 0.201 0.000 0.983 409 R HN 0.698 nan 8.270 nan 0.000 0.450 410 R N 1.704 122.299 120.500 0.158 0.000 2.334 410 R HA -0.020 4.326 4.340 0.011 0.000 0.216 410 R C 0.235 176.423 176.300 -0.186 0.000 0.905 410 R CA 0.459 56.531 56.100 -0.047 0.000 1.064 410 R CB 0.098 30.299 30.300 -0.164 0.000 1.046 410 R HN 0.676 nan 8.270 nan 0.000 0.508 411 D N -0.144 120.270 120.400 0.024 0.000 2.501 411 D HA 0.021 4.668 4.640 0.011 0.000 0.226 411 D C 0.299 176.614 176.300 0.026 0.000 1.198 411 D CA -0.372 53.630 54.000 0.004 0.000 0.830 411 D CB 0.124 40.950 40.800 0.043 0.000 1.014 411 D HN -0.136 nan 8.370 nan 0.000 0.496 412 I N 1.563 122.168 120.570 0.058 0.000 2.662 412 I HA 0.223 4.400 4.170 0.011 0.000 0.285 412 I C 1.893 178.013 176.117 0.006 0.000 1.161 412 I CA 1.223 62.422 61.300 -0.168 0.000 1.415 412 I CB 0.002 37.944 38.000 -0.096 0.000 1.385 412 I HN 0.429 nan 8.210 nan 0.000 0.552 413 G N 5.832 114.672 108.800 0.067 0.000 2.205 413 G HA2 -0.345 3.621 3.960 0.011 0.000 0.261 413 G HA3 -0.345 3.621 3.960 0.011 0.000 0.261 413 G C 1.520 176.370 174.900 -0.083 0.000 0.980 413 G CA 0.568 45.563 45.100 -0.175 0.000 0.632 413 G HN 0.631 nan 8.290 nan 0.000 0.533 414 R N 0.539 121.059 120.500 0.034 0.000 2.088 414 R HA -0.071 4.275 4.340 0.011 0.000 0.232 414 R C 2.721 179.032 176.300 0.018 0.000 1.136 414 R CA 2.006 58.113 56.100 0.012 0.000 0.926 414 R CB -0.361 29.952 30.300 0.020 0.000 0.837 414 R HN 0.526 nan 8.270 nan 0.000 0.429 415 R N -0.030 120.511 120.500 0.068 0.000 2.136 415 R HA -0.211 4.135 4.340 0.011 0.000 0.242 415 R C 2.364 178.684 176.300 0.032 0.000 1.131 415 R CA 2.106 58.242 56.100 0.060 0.000 0.937 415 R CB -0.705 29.652 30.300 0.094 0.000 0.863 415 R HN 0.374 nan 8.270 nan 0.000 0.435 416 A N 0.727 123.567 122.820 0.032 0.000 1.986 416 A HA -0.166 4.160 4.320 0.011 0.000 0.220 416 A C 2.023 179.570 177.584 -0.062 0.000 1.171 416 A CA 1.552 53.580 52.037 -0.014 0.000 0.640 416 A CB -0.580 18.359 19.000 -0.102 0.000 0.811 416 A HN 0.313 nan 8.150 nan 0.000 0.451 417 I N -1.195 119.328 120.570 -0.079 0.000 3.684 417 I HA 0.069 4.246 4.170 0.011 0.000 0.304 417 I C 0.586 176.683 176.117 -0.034 0.000 1.278 417 I CA 0.247 61.508 61.300 -0.064 0.000 1.272 417 I CB -0.109 37.846 38.000 -0.076 0.000 1.029 417 I HN 0.335 nan 8.210 nan 0.000 0.458 418 E N 0.000 120.188 120.200 -0.020 0.000 2.725 418 E HA 0.000 4.356 4.350 0.011 0.000 0.291 418 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 418 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 418 E HN 0.000 nan 8.360 nan 0.000 0.440