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 2hc9_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQVLVRNGIQ AVGDGLTSLI IVGKKSVLKN VTFEGKFKEV AQKFVTDGDS DATA SEQUENCE WNSMISRIPA SGRHPLHYEL AHLITVPDAS SRGNTPTNAH SIYKELKPIN DATA SEQUENCE YPEDTKNVHF VLFAEYPDVL SHVAAIARTF CKFSMKTSGI RELNVNIDVV DATA SEQUENCE CDKLTNEDAV FLTDLSESVR ETARLIDTPA NILTTDALVD EAVKVGNATG DATA SEQUENCE SKITVIRGEE LLKAGFGGIY HVGKAGPTPP AFVVLSHEVP GSTEHIALVG DATA SEQUENCE KGVVYDTGGL QIKTKTGMPN MKRDMGGAAG MLEAYSALVK HGFSQTLHAC DATA SEQUENCE LCIVENNVSP IANKPDDIIK MLSGKTVEIN NTDAEGRLIL ADGVFYAKET DATA SEQUENCE LKATTIFDMA TLTGAQAWLS GRLHGAAMTN DEQLENEIIK AGKASGDLVA DATA SEQUENCE PMLFAPDLFF GDLKSSIADM KNSNLGKMDG PPSAVAGLLI GAHIGFGEGL DATA SEQUENCE RWLHLDIAAP AEVGDRGTGY GPALFSTLLG KYTSVPMLK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.668 174.700 -0.054 0.000 1.109 2 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 2 T CB 0.000 68.886 68.868 0.031 0.000 0.612 3 Q N 1.353 121.098 119.800 -0.092 0.000 2.230 3 Q HA 0.737 5.077 4.340 0.000 0.000 0.248 3 Q C -0.807 175.093 176.000 -0.167 0.000 0.915 3 Q CA -0.847 54.895 55.803 -0.100 0.000 0.900 3 Q CB 2.060 30.747 28.738 -0.085 0.000 1.229 3 Q HN 0.406 nan 8.270 nan 0.000 0.439 4 V N 3.538 123.364 119.914 -0.146 0.000 2.483 4 V HA 0.376 4.496 4.120 0.000 0.000 0.297 4 V C -1.129 174.896 176.094 -0.115 0.000 1.027 4 V CA -0.710 61.484 62.300 -0.177 0.000 0.855 4 V CB 1.620 33.329 31.823 -0.190 0.000 0.995 4 V HN 0.533 nan 8.190 nan 0.000 0.424 5 L N 6.408 127.571 121.223 -0.100 0.000 2.365 5 L HA 0.777 5.117 4.340 0.000 0.000 0.273 5 L C -0.631 176.209 176.870 -0.051 0.000 1.000 5 L CA -0.166 54.634 54.840 -0.067 0.000 0.819 5 L CB 2.114 44.139 42.059 -0.057 0.000 1.284 5 L HN 0.421 nan 8.230 nan 0.000 0.418 6 V N 5.607 125.494 119.914 -0.044 0.000 2.394 6 V HA 0.617 4.737 4.120 0.000 0.000 0.282 6 V C 0.069 176.159 176.094 -0.007 0.000 1.031 6 V CA -0.576 61.707 62.300 -0.027 0.000 0.881 6 V CB 1.342 33.138 31.823 -0.045 0.000 0.982 6 V HN 0.753 nan 8.190 nan 0.000 0.451 7 R N 2.710 123.216 120.500 0.010 0.000 2.803 7 R HA 0.437 4.778 4.340 0.000 0.000 0.276 7 R C -0.567 175.745 176.300 0.021 0.000 0.978 7 R CA -0.973 55.136 56.100 0.015 0.000 0.939 7 R CB 1.473 31.783 30.300 0.015 0.000 1.179 7 R HN 0.612 nan 8.270 nan 0.000 0.472 8 N N 0.995 119.708 118.700 0.021 0.000 2.602 8 N HA 0.246 4.986 4.740 0.000 0.000 0.238 8 N C -0.674 174.846 175.510 0.017 0.000 1.084 8 N CA 0.618 53.682 53.050 0.023 0.000 0.952 8 N CB 0.525 39.027 38.487 0.026 0.000 1.244 8 N HN 0.815 nan 8.380 nan 0.000 0.512 9 G N 2.245 111.053 108.800 0.012 0.000 2.617 9 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 9 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 9 G C -0.473 174.441 174.900 0.022 0.000 1.214 9 G CA -0.867 44.239 45.100 0.009 0.000 0.796 9 G HN 0.494 nan 8.290 nan 0.000 0.654 10 I N 1.675 122.257 120.570 0.021 0.000 2.668 10 I HA 0.193 4.364 4.170 0.000 0.000 0.285 10 I C 0.982 177.144 176.117 0.075 0.000 1.168 10 I CA 0.741 62.080 61.300 0.066 0.000 1.424 10 I CB 0.498 38.530 38.000 0.053 0.000 1.377 10 I HN 0.559 nan 8.210 nan 0.000 0.560 11 Q N 4.200 124.060 119.800 0.101 0.000 2.544 11 Q HA 0.717 5.057 4.340 0.000 0.000 0.291 11 Q C -0.661 175.342 176.000 0.005 0.000 1.068 11 Q CA -1.069 54.756 55.803 0.035 0.000 0.785 11 Q CB 2.012 30.752 28.738 0.002 0.000 1.481 11 Q HN 0.751 nan 8.270 nan 0.000 0.430 12 A N 0.595 123.394 122.820 -0.035 0.000 2.425 12 A HA 0.495 4.815 4.320 0.000 0.000 0.242 12 A C 0.140 177.619 177.584 -0.175 0.000 1.077 12 A CA -0.300 51.691 52.037 -0.077 0.000 0.781 12 A CB 0.060 19.027 19.000 -0.055 0.000 1.020 12 A HN 0.515 nan 8.150 nan 0.000 0.494 13 V N -0.391 119.386 119.914 -0.228 0.000 3.267 13 V HA 0.896 5.016 4.120 0.000 0.000 0.317 13 V C 0.872 176.884 176.094 -0.138 0.000 1.131 13 V CA -0.392 61.762 62.300 -0.244 0.000 1.031 13 V CB 0.580 32.182 31.823 -0.368 0.000 1.159 13 V HN 1.420 nan 8.190 nan 0.000 0.454 14 G N 0.041 108.771 108.800 -0.117 0.000 2.732 14 G HA2 0.206 4.166 3.960 0.000 0.000 0.244 14 G HA3 0.206 4.166 3.960 0.000 0.000 0.244 14 G C -0.263 174.598 174.900 -0.065 0.000 1.226 14 G CA -0.174 44.878 45.100 -0.080 0.000 0.860 14 G HN 0.888 nan 8.290 nan 0.000 0.583 15 D N -0.126 120.244 120.400 -0.050 0.000 2.443 15 D HA 0.422 5.062 4.640 0.000 0.000 0.234 15 D C 0.902 177.179 176.300 -0.038 0.000 1.172 15 D CA 2.052 56.028 54.000 -0.040 0.000 0.878 15 D CB 0.813 41.594 40.800 -0.032 0.000 1.204 15 D HN 0.998 nan 8.370 nan 0.000 0.453 16 G N -0.236 108.546 108.800 -0.030 0.000 2.539 16 G HA2 -0.005 3.956 3.960 0.000 0.000 0.686 16 G HA3 -0.005 3.956 3.960 0.000 0.000 0.686 16 G C -0.884 174.004 174.900 -0.021 0.000 1.258 16 G CA -0.972 44.113 45.100 -0.024 0.000 0.846 16 G HN 0.458 nan 8.290 nan 0.000 0.647 17 L N 1.018 122.235 121.223 -0.010 0.000 2.559 17 L HA 0.541 4.881 4.340 0.000 0.000 0.274 17 L C 0.827 177.694 176.870 -0.006 0.000 1.205 17 L CA 0.884 55.723 54.840 -0.002 0.000 0.907 17 L CB 0.332 42.398 42.059 0.011 0.000 1.153 17 L HN 0.709 nan 8.230 nan 0.000 0.490 18 T N 4.007 118.566 114.554 0.009 0.000 2.812 18 T HA 0.401 4.751 4.350 0.000 0.000 0.282 18 T C -0.216 174.508 174.700 0.040 0.000 0.990 18 T CA -0.505 61.603 62.100 0.014 0.000 0.960 18 T CB 1.199 70.088 68.868 0.036 0.000 0.948 18 T HN 0.632 nan 8.240 nan 0.000 0.438 19 S N 2.530 118.221 115.700 -0.015 0.000 2.525 19 S HA 0.577 5.047 4.470 0.000 0.000 0.278 19 S C -0.545 174.005 174.600 -0.084 0.000 1.234 19 S CA -0.692 57.485 58.200 -0.038 0.000 1.058 19 S CB 0.633 63.870 63.200 0.062 0.000 0.983 19 S HN 0.549 nan 8.310 nan 0.000 0.495 20 L N 4.814 125.935 121.223 -0.170 0.000 2.333 20 L HA 0.675 5.015 4.340 0.000 0.000 0.280 20 L C -1.370 175.373 176.870 -0.210 0.000 1.004 20 L CA -0.202 54.543 54.840 -0.158 0.000 0.820 20 L CB 0.793 42.832 42.059 -0.033 0.000 1.247 20 L HN 0.616 nan 8.230 nan 0.000 0.416 21 I N 6.416 126.820 120.570 -0.275 0.000 2.439 21 I HA 0.402 4.573 4.170 0.000 0.000 0.285 21 I C -0.674 175.446 176.117 0.005 0.000 1.021 21 I CA -0.408 60.800 61.300 -0.153 0.000 1.091 21 I CB 1.718 39.545 38.000 -0.289 0.000 1.242 21 I HN 0.512 nan 8.210 nan 0.000 0.439 22 I N 6.840 127.507 120.570 0.162 0.000 2.353 22 I HA 0.429 4.599 4.170 0.000 0.000 0.293 22 I C -0.502 175.798 176.117 0.306 0.000 0.992 22 I CA -0.751 60.714 61.300 0.275 0.000 1.268 22 I CB 1.574 39.859 38.000 0.476 0.000 1.387 22 I HN 0.177 nan 8.210 nan 0.000 0.478 23 V N 4.747 124.838 119.914 0.295 0.000 2.588 23 V HA 0.926 5.046 4.120 0.000 0.000 0.304 23 V C 0.135 176.418 176.094 0.314 0.000 1.042 23 V CA -0.448 62.013 62.300 0.269 0.000 0.877 23 V CB 1.604 33.563 31.823 0.225 0.000 0.996 23 V HN 0.981 nan 8.190 nan 0.000 0.425 24 G N 2.854 111.819 108.800 0.275 0.000 2.616 24 G HA2 0.454 4.414 3.960 0.000 0.000 0.294 24 G HA3 0.454 4.414 3.960 0.000 0.000 0.294 24 G C -1.423 173.591 174.900 0.191 0.000 1.489 24 G CA -0.999 44.270 45.100 0.282 0.000 0.836 24 G HN 0.564 nan 8.290 nan 0.000 0.527 25 K N 0.440 120.953 120.400 0.189 0.000 2.485 25 K HA 0.067 4.387 4.320 0.000 0.000 0.277 25 K C 1.245 177.896 176.600 0.085 0.000 0.990 25 K CA -0.256 56.109 56.287 0.130 0.000 0.994 25 K CB 1.184 33.763 32.500 0.132 0.000 0.906 25 K HN 0.453 nan 8.250 nan 0.000 0.488 26 K N 1.883 122.317 120.400 0.057 0.000 2.074 26 K HA -0.212 4.108 4.320 0.000 0.000 0.209 26 K C 1.892 178.498 176.600 0.009 0.000 1.048 26 K CA 2.325 58.625 56.287 0.021 0.000 0.926 26 K CB -0.344 32.163 32.500 0.011 0.000 0.713 26 K HN 0.673 nan 8.250 nan 0.000 0.444 27 S N -0.949 114.764 115.700 0.021 0.000 2.402 27 S HA -0.090 4.380 4.470 0.000 0.000 0.229 27 S C 2.038 176.643 174.600 0.008 0.000 1.021 27 S CA 1.212 59.420 58.200 0.013 0.000 0.974 27 S CB -0.547 62.665 63.200 0.021 0.000 0.800 27 S HN 0.057 nan 8.310 nan 0.000 0.484 28 V N 2.201 122.128 119.914 0.022 0.000 2.323 28 V HA -0.019 4.101 4.120 0.000 0.000 0.244 28 V C 2.561 178.615 176.094 -0.066 0.000 1.041 28 V CA 1.492 63.794 62.300 0.003 0.000 1.025 28 V CB -0.880 30.980 31.823 0.061 0.000 0.656 28 V HN 0.436 nan 8.190 nan 0.000 0.451 29 L N -0.300 120.900 121.223 -0.039 0.000 2.081 29 L HA -0.250 4.090 4.340 0.000 0.000 0.212 29 L C 2.578 179.442 176.870 -0.009 0.000 1.080 29 L CA 1.738 56.552 54.840 -0.043 0.000 0.754 29 L CB -0.697 41.379 42.059 0.029 0.000 0.893 29 L HN 0.304 nan 8.230 nan 0.000 0.433 30 K N 0.150 120.534 120.400 -0.026 0.000 2.152 30 K HA -0.166 4.154 4.320 0.000 0.000 0.206 30 K C 1.419 178.028 176.600 0.015 0.000 1.048 30 K CA 1.620 57.896 56.287 -0.019 0.000 0.933 30 K CB -0.192 32.293 32.500 -0.025 0.000 0.721 30 K HN 0.475 nan 8.250 nan 0.000 0.447 31 N N -0.131 118.564 118.700 -0.009 0.000 2.280 31 N HA 0.023 4.763 4.740 0.000 0.000 0.192 31 N C -0.681 174.810 175.510 -0.032 0.000 1.109 31 N CA -0.359 52.687 53.050 -0.008 0.000 0.855 31 N CB 0.787 39.264 38.487 -0.016 0.000 0.974 31 N HN -0.151 nan 8.380 nan 0.000 0.482 32 V N 1.881 121.747 119.914 -0.080 0.000 2.521 32 V HA 0.023 4.143 4.120 0.000 0.000 0.286 32 V C 0.457 176.575 176.094 0.041 0.000 1.034 32 V CA 0.224 62.403 62.300 -0.202 0.000 1.045 32 V CB 1.040 32.482 31.823 -0.634 0.000 0.974 32 V HN 0.136 nan 8.190 nan 0.000 0.480 33 T N 6.268 120.836 114.554 0.023 0.000 2.780 33 T HA 0.275 4.625 4.350 0.000 0.000 0.294 33 T C -0.116 174.688 174.700 0.173 0.000 0.949 33 T CA -0.109 62.064 62.100 0.121 0.000 1.074 33 T CB 0.270 69.188 68.868 0.083 0.000 0.910 33 T HN 0.423 nan 8.240 nan 0.000 0.501 34 F N 5.589 125.550 119.950 0.018 0.000 2.662 34 F HA 0.209 4.736 4.527 0.000 0.000 0.343 34 F C 0.901 176.686 175.800 -0.025 0.000 1.302 34 F CA -0.333 57.625 58.000 -0.071 0.000 1.142 34 F CB -0.581 38.334 39.000 -0.143 0.000 1.524 34 F HN 0.658 nan 8.300 nan 0.000 0.668 35 E N 2.294 122.410 120.200 -0.141 0.000 2.454 35 E HA 0.663 5.013 4.350 0.000 0.000 0.279 35 E C 0.316 176.835 176.600 -0.134 0.000 1.029 35 E CA -0.758 55.566 56.400 -0.126 0.000 0.831 35 E CB 0.971 30.665 29.700 -0.010 0.000 1.405 35 E HN 0.547 nan 8.360 nan 0.000 0.463 36 G N 1.490 110.229 108.800 -0.102 0.000 2.566 36 G HA2 -0.398 3.562 3.960 0.000 0.000 0.280 36 G HA3 -0.398 3.562 3.960 0.000 0.000 0.280 36 G C 0.499 175.351 174.900 -0.080 0.000 1.225 36 G CA 0.586 45.651 45.100 -0.059 0.000 0.966 36 G HN 0.604 nan 8.290 nan 0.000 0.560 37 K N -0.638 119.750 120.400 -0.020 0.000 2.148 37 K HA 0.099 4.419 4.320 0.000 0.000 0.204 37 K C 2.319 178.915 176.600 -0.005 0.000 1.050 37 K CA 1.680 57.961 56.287 -0.010 0.000 0.942 37 K CB -0.191 32.326 32.500 0.028 0.000 0.724 37 K HN 0.342 nan 8.250 nan 0.000 0.446 38 F N 2.478 122.343 119.950 -0.143 0.000 2.102 38 F HA -0.181 4.346 4.527 0.000 0.000 0.298 38 F C 2.131 177.701 175.800 -0.383 0.000 1.105 38 F CA 1.546 59.436 58.000 -0.184 0.000 1.239 38 F CB -0.269 38.678 39.000 -0.089 0.000 0.991 38 F HN -0.166 nan 8.300 nan 0.000 0.474 39 K N 0.473 120.400 120.400 -0.788 0.000 2.063 39 K HA -0.281 4.039 4.320 0.000 0.000 0.208 39 K C 2.247 178.456 176.600 -0.651 0.000 1.048 39 K CA 1.927 57.495 56.287 -1.198 0.000 0.928 39 K CB -0.513 31.424 32.500 -0.939 0.000 0.713 39 K HN 0.492 nan 8.250 nan 0.000 0.442 40 E N -0.011 119.969 120.200 -0.367 0.000 2.097 40 E HA -0.195 4.155 4.350 0.000 0.000 0.196 40 E C 1.811 178.299 176.600 -0.188 0.000 1.000 40 E CA 1.586 57.857 56.400 -0.215 0.000 0.804 40 E CB 0.106 29.731 29.700 -0.125 0.000 0.740 40 E HN 0.204 nan 8.360 nan 0.000 0.454 41 V N 0.303 120.104 119.914 -0.187 0.000 2.488 41 V HA -0.103 4.017 4.120 0.000 0.000 0.246 41 V C 2.100 178.120 176.094 -0.123 0.000 1.046 41 V CA 1.605 63.849 62.300 -0.094 0.000 1.053 41 V CB 0.036 31.850 31.823 -0.014 0.000 0.679 41 V HN 0.415 nan 8.190 nan 0.000 0.458 42 A N -1.407 121.227 122.820 -0.309 0.000 2.147 42 A HA -0.048 4.272 4.320 0.000 0.000 0.211 42 A C 2.033 179.619 177.584 0.005 0.000 1.160 42 A CA 0.690 52.628 52.037 -0.166 0.000 0.781 42 A CB -0.226 18.474 19.000 -0.500 0.000 0.842 42 A HN 0.518 nan 8.150 nan 0.000 0.475 43 Q N -0.069 119.682 119.800 -0.082 0.000 2.436 43 Q HA -0.045 4.295 4.340 0.000 0.000 0.209 43 Q C 1.867 177.820 176.000 -0.079 0.000 0.965 43 Q CA 0.867 56.702 55.803 0.053 0.000 0.910 43 Q CB -0.081 28.671 28.738 0.023 0.000 0.980 43 Q HN 0.624 nan 8.270 nan 0.000 0.491 44 K N -0.476 119.764 120.400 -0.267 0.000 2.152 44 K HA -0.165 4.156 4.320 0.000 0.000 0.206 44 K C 0.703 176.952 176.600 -0.586 0.000 1.048 44 K CA 1.266 57.219 56.287 -0.556 0.000 0.933 44 K CB 0.136 32.060 32.500 -0.959 0.000 0.721 44 K HN 0.217 nan 8.250 nan 0.000 0.447 45 F N -0.811 119.160 119.950 0.035 0.000 2.637 45 F HA 0.151 4.678 4.527 0.000 0.000 0.284 45 F C 0.458 176.314 175.800 0.093 0.000 1.105 45 F CA -0.356 57.684 58.000 0.067 0.000 1.356 45 F CB 0.524 39.552 39.000 0.048 0.000 1.096 45 F HN -0.349 nan 8.300 nan 0.000 0.616 46 V N 0.658 120.728 119.914 0.259 0.000 2.417 46 V HA 0.207 4.328 4.120 0.000 0.000 0.291 46 V C 0.838 176.963 176.094 0.051 0.000 1.024 46 V CA -0.289 62.107 62.300 0.160 0.000 0.861 46 V CB 1.302 33.243 31.823 0.197 0.000 0.985 46 V HN 0.170 nan 8.190 nan 0.000 0.436 47 T N 3.719 118.267 114.554 -0.009 0.000 2.622 47 T HA -0.090 4.260 4.350 0.000 0.000 0.266 47 T C 0.393 175.081 174.700 -0.020 0.000 1.047 47 T CA 2.135 64.232 62.100 -0.004 0.000 1.159 47 T CB -0.112 68.751 68.868 -0.009 0.000 0.863 47 T HN 0.997 nan 8.240 nan 0.000 0.422 48 D N -2.457 117.833 120.400 -0.183 0.000 2.768 48 D HA 0.442 5.083 4.640 0.000 0.000 0.327 48 D C 1.141 177.110 176.300 -0.551 0.000 1.302 48 D CA -0.135 53.760 54.000 -0.175 0.000 0.897 48 D CB 0.097 40.898 40.800 0.001 0.000 1.420 48 D HN 0.031 nan 8.370 nan 0.000 0.494 49 G N -0.569 108.120 108.800 -0.185 0.000 2.469 49 G HA2 -0.280 3.681 3.960 0.000 0.000 0.219 49 G HA3 -0.280 3.681 3.960 0.000 0.000 0.219 49 G C 0.815 175.715 174.900 0.001 0.000 1.150 49 G CA 1.282 46.355 45.100 -0.045 0.000 0.763 49 G HN 0.535 nan 8.290 nan 0.000 0.561 50 D N 0.679 121.072 120.400 -0.013 0.000 2.097 50 D HA -0.120 4.520 4.640 0.000 0.000 0.197 50 D C 3.022 179.304 176.300 -0.030 0.000 0.984 50 D CA 1.656 55.655 54.000 -0.002 0.000 0.826 50 D CB -0.473 40.325 40.800 -0.003 0.000 0.973 50 D HN 0.469 nan 8.370 nan 0.000 0.460 51 S N 0.381 116.045 115.700 -0.061 0.000 2.368 51 S HA -0.185 4.285 4.470 0.000 0.000 0.225 51 S C 2.069 176.633 174.600 -0.060 0.000 1.030 51 S CA 0.750 58.911 58.200 -0.064 0.000 0.999 51 S CB -1.089 62.072 63.200 -0.065 0.000 0.844 51 S HN 0.518 nan 8.310 nan 0.000 0.459 52 W N 3.281 124.398 121.300 -0.305 0.000 2.315 52 W HA -0.230 4.430 4.660 0.000 0.000 0.323 52 W C 1.768 178.226 176.519 -0.102 0.000 1.233 52 W CA 2.011 59.214 57.345 -0.237 0.000 1.267 52 W CB -0.761 28.470 29.460 -0.382 0.000 1.160 52 W HN 0.349 nan 8.180 nan 0.000 0.474 53 N N 0.281 118.959 118.700 -0.036 0.000 2.120 53 N HA -0.182 4.558 4.740 0.000 0.000 0.188 53 N C 1.955 177.364 175.510 -0.168 0.000 1.024 53 N CA 1.779 54.761 53.050 -0.112 0.000 0.852 53 N CB -0.989 37.513 38.487 0.025 0.000 1.003 53 N HN 0.114 nan 8.380 nan 0.000 0.424 54 S N 1.171 116.798 115.700 -0.122 0.000 2.353 54 S HA -0.131 4.340 4.470 0.000 0.000 0.222 54 S C 1.949 176.448 174.600 -0.169 0.000 1.035 54 S CA 1.166 59.297 58.200 -0.115 0.000 1.025 54 S CB -0.183 62.969 63.200 -0.078 0.000 0.902 54 S HN 0.312 nan 8.310 nan 0.000 0.440 55 M N 0.713 120.181 119.600 -0.221 0.000 2.065 55 M HA -0.101 4.380 4.480 0.000 0.000 0.259 55 M C 1.729 177.813 176.300 -0.361 0.000 1.069 55 M CA 1.772 56.907 55.300 -0.274 0.000 1.110 55 M CB -0.329 32.104 32.600 -0.278 0.000 1.328 55 M HN 0.333 nan 8.290 nan 0.000 0.405 56 I N 0.372 120.643 120.570 -0.498 0.000 2.208 56 I HA -0.254 3.917 4.170 0.000 0.000 0.245 56 I C 2.393 178.349 176.117 -0.270 0.000 1.097 56 I CA 1.407 62.434 61.300 -0.456 0.000 1.363 56 I CB -1.765 35.892 38.000 -0.571 0.000 1.051 56 I HN 0.360 nan 8.210 nan 0.000 0.413 57 S N 0.824 116.396 115.700 -0.214 0.000 2.365 57 S HA -0.167 4.303 4.470 0.000 0.000 0.225 57 S C 2.034 176.556 174.600 -0.129 0.000 1.039 57 S CA 1.157 59.274 58.200 -0.139 0.000 1.033 57 S CB -0.203 62.934 63.200 -0.105 0.000 0.887 57 S HN 0.423 nan 8.310 nan 0.000 0.447 58 R N 1.127 121.536 120.500 -0.151 0.000 2.093 58 R HA 0.139 4.480 4.340 0.000 0.000 0.224 58 R C 1.380 177.592 176.300 -0.147 0.000 1.101 58 R CA 0.326 56.350 56.100 -0.127 0.000 0.979 58 R CB -0.837 29.391 30.300 -0.121 0.000 0.877 58 R HN 0.554 nan 8.270 nan 0.000 0.441 59 I N 1.543 121.973 120.570 -0.234 0.000 2.696 59 I HA 0.176 4.346 4.170 0.000 0.000 0.284 59 I C -1.932 174.110 176.117 -0.125 0.000 1.129 59 I CA -1.935 59.190 61.300 -0.293 0.000 1.410 59 I CB 0.165 37.816 38.000 -0.581 0.000 1.399 59 I HN -0.160 nan 8.210 nan 0.000 0.579 60 P HA 0.063 nan 4.420 nan 0.000 0.296 60 P C 0.497 177.803 177.300 0.009 0.000 1.295 60 P CA -0.095 63.012 63.100 0.011 0.000 0.754 60 P CB 0.370 32.105 31.700 0.058 0.000 1.311 61 A N -0.823 122.008 122.820 0.018 0.000 2.067 61 A HA 0.066 4.386 4.320 0.000 0.000 0.219 61 A C 1.033 178.638 177.584 0.035 0.000 1.158 61 A CA 1.663 53.711 52.037 0.019 0.000 0.661 61 A CB -0.913 18.098 19.000 0.018 0.000 0.801 61 A HN 0.740 nan 8.150 nan 0.000 0.452 62 S N -4.302 111.430 115.700 0.054 0.000 2.595 62 S HA 0.651 5.121 4.470 0.000 0.000 0.270 62 S C -0.335 174.319 174.600 0.091 0.000 1.145 62 S CA 0.315 58.556 58.200 0.067 0.000 0.825 62 S CB 0.831 64.061 63.200 0.050 0.000 1.107 62 S HN 2.075 nan 8.310 nan 0.000 0.461 63 G N 0.676 109.527 108.800 0.084 0.000 2.320 63 G HA2 0.385 4.345 3.960 0.000 0.000 0.274 63 G HA3 0.385 4.345 3.960 0.000 0.000 0.274 63 G C -1.741 173.181 174.900 0.038 0.000 1.324 63 G CA -0.492 44.633 45.100 0.041 0.000 0.957 63 G HN 0.948 nan 8.290 nan 0.000 0.481 64 R N 0.193 120.624 120.500 -0.115 0.000 2.532 64 R HA 0.661 5.002 4.340 0.000 0.000 0.297 64 R C -1.591 174.538 176.300 -0.285 0.000 0.984 64 R CA -0.696 55.355 56.100 -0.081 0.000 0.884 64 R CB 1.196 31.434 30.300 -0.104 0.000 1.182 64 R HN 0.722 nan 8.270 nan 0.000 0.442 65 H N 3.927 123.056 119.070 0.099 0.000 2.658 65 H HA 0.350 4.906 4.556 0.000 0.000 0.337 65 H C -2.327 173.090 175.328 0.149 0.000 1.009 65 H CA -1.658 54.449 56.048 0.099 0.000 1.231 65 H CB 2.071 31.860 29.762 0.046 0.000 1.508 65 H HN 0.411 nan 8.280 nan 0.000 0.517 66 P HA 0.048 nan 4.420 nan 0.000 0.276 66 P C 0.051 177.340 177.300 -0.017 0.000 1.230 66 P CA -0.144 62.960 63.100 0.007 0.000 0.776 66 P CB 1.557 33.267 31.700 0.018 0.000 0.888 67 L N 1.525 122.671 121.223 -0.127 0.000 2.808 67 L HA 0.321 4.661 4.340 0.000 0.000 0.246 67 L C 0.999 177.916 176.870 0.078 0.000 1.153 67 L CA 0.138 54.981 54.840 0.005 0.000 0.956 67 L CB -0.267 41.805 42.059 0.023 0.000 1.270 67 L HN 0.596 nan 8.230 nan 0.000 0.528 68 H N -1.388 117.592 119.070 -0.149 0.000 2.969 68 H HA 0.022 4.578 4.556 0.000 0.000 0.304 68 H C -0.334 174.927 175.328 -0.111 0.000 1.400 68 H CA -0.514 55.481 56.048 -0.088 0.000 1.182 68 H CB 1.237 30.884 29.762 -0.190 0.000 1.865 68 H HN 0.077 nan 8.280 nan 0.000 0.512 69 Y N 1.500 121.478 120.300 -0.537 0.000 2.421 69 Y HA 0.006 4.556 4.550 0.000 0.000 0.292 69 Y C 1.287 177.153 175.900 -0.056 0.000 1.136 69 Y CA 1.785 59.732 58.100 -0.255 0.000 1.255 69 Y CB 0.128 38.435 38.460 -0.255 0.000 0.991 69 Y HN 0.685 nan 8.280 nan 0.000 0.552 70 E N -1.246 118.844 120.200 -0.183 0.000 2.626 70 E HA 0.141 4.491 4.350 0.000 0.000 0.198 70 E C 0.956 177.542 176.600 -0.023 0.000 0.943 70 E CA 0.146 56.532 56.400 -0.024 0.000 1.515 70 E CB -0.862 28.844 29.700 0.009 0.000 1.677 70 E HN 0.446 nan 8.360 nan 0.000 0.897 71 L N 1.165 122.354 121.223 -0.056 0.000 2.616 71 L HA 0.539 4.879 4.340 0.000 0.000 0.229 71 L C 0.513 177.088 176.870 -0.493 0.000 1.110 71 L CA 0.374 55.053 54.840 -0.268 0.000 0.884 71 L CB 1.019 42.822 42.059 -0.427 0.000 1.115 71 L HN 0.248 nan 8.230 nan 0.000 0.481 72 A N -1.125 121.309 122.820 -0.642 0.000 2.574 72 A HA 0.728 5.049 4.320 0.000 0.000 0.297 72 A C -1.336 175.814 177.584 -0.723 0.000 1.062 72 A CA -0.440 51.142 52.037 -0.758 0.000 0.686 72 A CB 1.200 19.349 19.000 -1.418 0.000 1.285 72 A HN 0.107 nan 8.150 nan 0.000 0.403 73 H N 0.499 119.484 119.070 -0.142 0.000 3.012 73 H HA 0.536 5.092 4.556 0.000 0.000 0.367 73 H C -1.705 173.662 175.328 0.065 0.000 1.211 73 H CA -0.613 55.423 56.048 -0.020 0.000 1.139 73 H CB 1.992 31.740 29.762 -0.023 0.000 1.838 73 H HN 0.621 nan 8.280 nan 0.000 0.550 74 L N 2.835 124.211 121.223 0.256 0.000 2.313 74 L HA 0.478 4.818 4.340 0.000 0.000 0.283 74 L C -0.971 176.044 176.870 0.241 0.000 1.013 74 L CA -0.318 54.684 54.840 0.270 0.000 0.816 74 L CB 0.642 42.861 42.059 0.266 0.000 1.236 74 L HN 0.478 nan 8.230 nan 0.000 0.419 75 I N 4.475 125.174 120.570 0.216 0.000 2.330 75 I HA 0.302 4.472 4.170 0.000 0.000 0.289 75 I C -0.134 176.077 176.117 0.157 0.000 1.001 75 I CA -0.494 60.902 61.300 0.161 0.000 1.193 75 I CB 1.651 39.727 38.000 0.126 0.000 1.345 75 I HN 0.674 nan 8.210 nan 0.000 0.461 76 T N 3.851 118.490 114.554 0.142 0.000 2.744 76 T HA 0.535 4.885 4.350 0.000 0.000 0.291 76 T C -0.182 174.567 174.700 0.082 0.000 0.957 76 T CA -0.701 61.466 62.100 0.112 0.000 1.002 76 T CB 1.347 70.274 68.868 0.098 0.000 0.919 76 T HN 0.157 nan 8.240 nan 0.000 0.468 77 V N 6.068 126.028 119.914 0.076 0.000 2.481 77 V HA 0.413 4.533 4.120 0.000 0.000 0.286 77 V C -1.979 174.155 176.094 0.067 0.000 1.042 77 V CA -2.270 60.063 62.300 0.055 0.000 0.928 77 V CB 1.163 33.010 31.823 0.040 0.000 0.986 77 V HN 0.791 nan 8.190 nan 0.000 0.462 78 P HA 0.146 nan 4.420 nan 0.000 0.271 78 P C 0.060 177.399 177.300 0.065 0.000 1.218 78 P CA -0.035 63.098 63.100 0.055 0.000 0.780 78 P CB 1.067 32.796 31.700 0.048 0.000 0.901 79 D N 0.592 121.025 120.400 0.054 0.000 2.183 79 D HA 0.007 4.647 4.640 0.000 0.000 0.205 79 D C 0.860 177.189 176.300 0.048 0.000 0.962 79 D CA 0.742 54.775 54.000 0.054 0.000 0.849 79 D CB 0.174 40.998 40.800 0.041 0.000 0.978 79 D HN 0.427 nan 8.370 nan 0.000 0.488 80 A N 0.810 123.654 122.820 0.039 0.000 2.371 80 A HA 0.446 4.767 4.320 0.000 0.000 0.257 80 A C 0.288 177.896 177.584 0.039 0.000 1.089 80 A CA -0.069 51.989 52.037 0.034 0.000 0.794 80 A CB 0.544 19.559 19.000 0.026 0.000 1.029 80 A HN 0.158 nan 8.150 nan 0.000 0.488 81 S N 0.416 116.138 115.700 0.036 0.000 2.550 81 S HA 0.672 5.143 4.470 0.000 0.000 0.270 81 S C -0.297 174.322 174.600 0.032 0.000 1.145 81 S CA -0.087 58.136 58.200 0.039 0.000 0.852 81 S CB 1.023 64.253 63.200 0.049 0.000 1.119 81 S HN 1.775 nan 8.310 nan 0.000 0.465 82 S N 1.153 116.871 115.700 0.031 0.000 2.632 82 S HA 0.397 4.867 4.470 0.000 0.000 0.267 82 S C 1.108 175.727 174.600 0.032 0.000 1.276 82 S CA -0.600 57.616 58.200 0.026 0.000 0.998 82 S CB 0.904 64.117 63.200 0.021 0.000 0.953 82 S HN 0.956 nan 8.310 nan 0.000 0.547 83 R N 0.830 121.345 120.500 0.026 0.000 2.105 83 R HA -0.075 4.266 4.340 0.000 0.000 0.239 83 R C 2.062 178.388 176.300 0.043 0.000 1.135 83 R CA 1.715 57.832 56.100 0.028 0.000 0.967 83 R CB -1.169 29.142 30.300 0.019 0.000 0.861 83 R HN 0.874 nan 8.270 nan 0.000 0.442 84 G N 0.105 108.932 108.800 0.045 0.000 2.650 84 G HA2 -0.153 3.807 3.960 0.000 0.000 0.214 84 G HA3 -0.153 3.807 3.960 0.000 0.000 0.214 84 G C 0.447 175.454 174.900 0.179 0.000 1.136 84 G CA -0.201 44.945 45.100 0.077 0.000 0.789 84 G HN 0.241 nan 8.290 nan 0.000 0.536 85 N N -0.072 118.694 118.700 0.109 0.000 2.405 85 N HA 0.260 5.000 4.740 0.000 0.000 0.269 85 N C -0.086 175.465 175.510 0.068 0.000 1.249 85 N CA -0.236 52.867 53.050 0.088 0.000 0.974 85 N CB 1.056 39.578 38.487 0.058 0.000 1.204 85 N HN -0.071 nan 8.380 nan 0.000 0.565 86 T N 0.374 114.964 114.554 0.060 0.000 2.856 86 T HA 0.345 4.695 4.350 0.000 0.000 0.292 86 T C -1.688 173.053 174.700 0.068 0.000 0.980 86 T CA -1.735 60.402 62.100 0.061 0.000 1.091 86 T CB 0.754 69.667 68.868 0.075 0.000 0.936 86 T HN 0.379 nan 8.240 nan 0.000 0.503 87 P HA -0.032 nan 4.420 nan 0.000 0.230 87 P C 1.413 178.755 177.300 0.070 0.000 1.158 87 P CA 0.823 63.953 63.100 0.051 0.000 0.769 87 P CB -0.280 31.438 31.700 0.030 0.000 0.807 88 T N -3.496 111.105 114.554 0.078 0.000 2.962 88 T HA -0.125 4.225 4.350 0.000 0.000 0.270 88 T C 1.061 175.911 174.700 0.250 0.000 1.088 88 T CA 0.898 63.084 62.100 0.143 0.000 1.127 88 T CB -1.492 67.441 68.868 0.108 0.000 0.883 88 T HN 0.107 nan 8.240 nan 0.000 0.493 89 N N 0.538 119.337 118.700 0.166 0.000 2.708 89 N HA -0.224 4.517 4.740 0.000 0.000 0.249 89 N C 1.000 176.577 175.510 0.112 0.000 1.097 89 N CA 0.224 53.362 53.050 0.147 0.000 0.710 89 N CB -1.116 37.438 38.487 0.113 0.000 1.032 89 N HN 0.664 nan 8.380 nan 0.000 0.551 90 A N -0.534 122.348 122.820 0.103 0.000 1.972 90 A HA -0.181 4.140 4.320 0.000 0.000 0.219 90 A C 1.578 179.094 177.584 -0.112 0.000 1.169 90 A CA 1.739 53.748 52.037 -0.046 0.000 0.635 90 A CB -0.479 18.501 19.000 -0.033 0.000 0.810 90 A HN 0.606 nan 8.150 nan 0.000 0.446 91 H N 0.835 119.909 119.070 0.006 0.000 2.422 91 H HA -0.115 4.441 4.556 0.000 0.000 0.298 91 H C 2.552 177.915 175.328 0.057 0.000 1.098 91 H CA 1.770 57.833 56.048 0.025 0.000 1.315 91 H CB -0.252 29.511 29.762 0.002 0.000 1.382 91 H HN 0.673 nan 8.280 nan 0.000 0.523 92 S N 0.142 115.919 115.700 0.127 0.000 2.402 92 S HA -0.122 4.348 4.470 0.000 0.000 0.229 92 S C 2.119 176.739 174.600 0.034 0.000 1.021 92 S CA 1.085 59.330 58.200 0.074 0.000 0.974 92 S CB -0.437 62.793 63.200 0.050 0.000 0.800 92 S HN 0.367 nan 8.310 nan 0.000 0.484 93 I N 0.295 120.855 120.570 -0.017 0.000 2.142 93 I HA -0.178 3.992 4.170 0.000 0.000 0.240 93 I C 2.539 178.666 176.117 0.018 0.000 1.078 93 I CA 1.899 63.178 61.300 -0.036 0.000 1.343 93 I CB -0.534 37.391 38.000 -0.124 0.000 1.046 93 I HN 0.245 nan 8.210 nan 0.000 0.405 94 Y N 1.876 122.133 120.300 -0.072 0.000 2.128 94 Y HA -0.344 4.206 4.550 0.000 0.000 0.284 94 Y C 2.685 178.563 175.900 -0.036 0.000 1.154 94 Y CA 2.057 60.124 58.100 -0.055 0.000 1.149 94 Y CB -0.202 38.228 38.460 -0.051 0.000 0.976 94 Y HN -0.002 nan 8.280 nan 0.000 0.505 95 K N -0.141 120.345 120.400 0.144 0.000 2.063 95 K HA -0.216 4.105 4.320 0.000 0.000 0.208 95 K C 1.774 178.333 176.600 -0.069 0.000 1.048 95 K CA 1.917 58.236 56.287 0.052 0.000 0.928 95 K CB -0.060 32.489 32.500 0.082 0.000 0.713 95 K HN 0.314 nan 8.250 nan 0.000 0.442 96 E N 0.363 120.524 120.200 -0.066 0.000 2.170 96 E HA -0.109 4.242 4.350 0.000 0.000 0.191 96 E C 1.876 178.385 176.600 -0.153 0.000 0.981 96 E CA 0.511 56.854 56.400 -0.095 0.000 0.830 96 E CB -0.016 29.655 29.700 -0.049 0.000 0.775 96 E HN 0.252 nan 8.360 nan 0.000 0.470 97 L N 1.087 122.213 121.223 -0.163 0.000 2.168 97 L HA 0.049 4.389 4.340 0.000 0.000 0.203 97 L C 2.126 178.814 176.870 -0.303 0.000 1.078 97 L CA 1.416 56.151 54.840 -0.174 0.000 0.780 97 L CB -0.276 41.741 42.059 -0.069 0.000 0.939 97 L HN -0.162 nan 8.230 nan 0.000 0.451 98 K N 0.485 120.611 120.400 -0.456 0.000 2.113 98 K HA -0.119 4.202 4.320 0.000 0.000 0.208 98 K C -0.639 175.752 176.600 -0.348 0.000 1.047 98 K CA 2.022 57.989 56.287 -0.534 0.000 0.928 98 K CB -1.466 30.516 32.500 -0.862 0.000 0.716 98 K HN 0.289 nan 8.250 nan 0.000 0.446 99 P HA -0.023 nan 4.420 nan 0.000 0.223 99 P C -0.211 176.924 177.300 -0.275 0.000 1.151 99 P CA 0.654 63.614 63.100 -0.233 0.000 0.787 99 P CB 0.043 31.626 31.700 -0.195 0.000 0.788 100 I N 0.840 121.199 120.570 -0.352 0.000 2.618 100 I HA -0.022 4.148 4.170 0.000 0.000 0.284 100 I C 0.558 176.351 176.117 -0.541 0.000 1.146 100 I CA 0.314 61.342 61.300 -0.454 0.000 1.425 100 I CB 0.038 37.727 38.000 -0.519 0.000 1.383 100 I HN -0.041 nan 8.210 nan 0.000 0.562 101 N N 5.734 124.158 118.700 -0.459 0.000 2.370 101 N HA 0.406 5.146 4.740 0.000 0.000 0.303 101 N C -1.128 174.101 175.510 -0.468 0.000 1.103 101 N CA -0.568 52.223 53.050 -0.431 0.000 0.848 101 N CB 1.547 39.925 38.487 -0.181 0.000 1.235 101 N HN 0.255 nan 8.380 nan 0.000 0.496 102 Y N 0.253 120.569 120.300 0.026 0.000 2.361 102 Y HA 0.404 4.954 4.550 0.000 0.000 0.332 102 Y C -1.648 174.277 175.900 0.041 0.000 1.101 102 Y CA -2.114 56.011 58.100 0.041 0.000 1.137 102 Y CB 0.183 38.681 38.460 0.062 0.000 1.207 102 Y HN 0.344 nan 8.280 nan 0.000 0.463 103 P HA -0.094 nan 4.420 nan 0.000 0.266 103 P C 1.013 178.386 177.300 0.122 0.000 1.193 103 P CA 0.108 63.282 63.100 0.124 0.000 0.770 103 P CB 0.828 32.593 31.700 0.108 0.000 0.836 104 E N 2.817 123.073 120.200 0.093 0.000 2.136 104 E HA -0.294 4.056 4.350 0.000 0.000 0.202 104 E C 0.578 177.219 176.600 0.069 0.000 1.019 104 E CA 2.175 58.621 56.400 0.077 0.000 0.819 104 E CB -0.209 29.526 29.700 0.060 0.000 0.739 104 E HN 0.563 nan 8.360 nan 0.000 0.458 105 D N -0.335 120.104 120.400 0.065 0.000 2.342 105 D HA 0.006 4.646 4.640 0.000 0.000 0.221 105 D C -0.091 176.235 176.300 0.043 0.000 1.101 105 D CA -0.148 53.881 54.000 0.049 0.000 0.837 105 D CB -0.617 40.210 40.800 0.044 0.000 0.938 105 D HN -0.151 nan 8.370 nan 0.000 0.508 106 T N 1.473 116.062 114.554 0.057 0.000 2.908 106 T HA 0.012 4.362 4.350 0.000 0.000 0.301 106 T C 1.184 175.887 174.700 0.004 0.000 1.019 106 T CA 0.001 62.122 62.100 0.035 0.000 1.152 106 T CB 1.474 70.379 68.868 0.062 0.000 0.966 106 T HN -0.009 nan 8.240 nan 0.000 0.540 107 K N 2.638 123.027 120.400 -0.018 0.000 2.214 107 K HA 0.147 4.467 4.320 0.000 0.000 0.201 107 K C 0.310 176.870 176.600 -0.067 0.000 1.049 107 K CA 0.746 57.013 56.287 -0.034 0.000 0.978 107 K CB 0.100 32.583 32.500 -0.030 0.000 0.842 107 K HN 0.564 nan 8.250 nan 0.000 0.474 108 N N 0.271 118.923 118.700 -0.080 0.000 2.284 108 N HA 0.316 5.056 4.740 0.000 0.000 0.300 108 N C -1.432 173.992 175.510 -0.144 0.000 1.047 108 N CA -0.527 52.458 53.050 -0.108 0.000 0.821 108 N CB 2.778 41.210 38.487 -0.091 0.000 1.337 108 N HN -0.306 nan 8.380 nan 0.000 0.482 109 V N 1.277 121.080 119.914 -0.185 0.000 2.384 109 V HA 0.237 4.357 4.120 0.000 0.000 0.287 109 V C -0.563 175.488 176.094 -0.071 0.000 1.020 109 V CA -0.613 61.557 62.300 -0.216 0.000 0.850 109 V CB 0.943 32.570 31.823 -0.328 0.000 0.987 109 V HN 0.756 nan 8.190 nan 0.000 0.436 110 H N 4.814 123.755 119.070 -0.215 0.000 2.551 110 H HA 0.518 5.074 4.556 0.000 0.000 0.321 110 H C -1.317 173.876 175.328 -0.224 0.000 1.028 110 H CA -0.796 55.182 56.048 -0.116 0.000 1.215 110 H CB 0.780 30.506 29.762 -0.059 0.000 1.414 110 H HN 0.544 nan 8.280 nan 0.000 0.480 111 F N 4.370 124.406 119.950 0.144 0.000 2.408 111 F HA 0.226 4.753 4.527 0.000 0.000 0.344 111 F C -0.090 175.639 175.800 -0.118 0.000 1.112 111 F CA -0.765 57.251 58.000 0.026 0.000 1.096 111 F CB 1.423 40.467 39.000 0.073 0.000 1.129 111 F HN 0.226 nan 8.300 nan 0.000 0.486 112 V N 5.524 125.402 119.914 -0.059 0.000 2.311 112 V HA 0.244 4.364 4.120 0.000 0.000 0.275 112 V C -0.605 175.351 176.094 -0.229 0.000 1.022 112 V CA -0.608 61.554 62.300 -0.230 0.000 0.830 112 V CB 1.213 32.856 31.823 -0.300 0.000 1.012 112 V HN 0.472 nan 8.190 nan 0.000 0.452 113 L N 6.655 127.750 121.223 -0.213 0.000 2.264 113 L HA 0.587 4.927 4.340 0.000 0.000 0.287 113 L C -0.744 176.009 176.870 -0.195 0.000 1.039 113 L CA 0.101 54.890 54.840 -0.084 0.000 0.829 113 L CB 0.470 42.554 42.059 0.041 0.000 1.211 113 L HN 0.428 nan 8.230 nan 0.000 0.427 114 F N 5.354 125.346 119.950 0.071 0.000 2.377 114 F HA 0.636 5.163 4.527 0.000 0.000 0.360 114 F C 0.702 176.550 175.800 0.080 0.000 1.147 114 F CA -0.122 57.899 58.000 0.036 0.000 1.170 114 F CB 0.455 39.453 39.000 -0.004 0.000 1.339 114 F HN 0.620 nan 8.300 nan 0.000 0.552 115 A N 3.110 126.048 122.820 0.197 0.000 2.393 115 A HA 0.594 4.914 4.320 0.000 0.000 0.306 115 A C -0.328 177.301 177.584 0.074 0.000 1.050 115 A CA -0.898 51.207 52.037 0.113 0.000 0.724 115 A CB 1.011 20.029 19.000 0.029 0.000 1.248 115 A HN 0.569 nan 8.150 nan 0.000 0.424 116 E N 0.697 120.924 120.200 0.046 0.000 2.392 116 E HA 0.051 4.401 4.350 0.000 0.000 0.259 116 E C -0.022 176.622 176.600 0.072 0.000 1.108 116 E CA -0.364 56.074 56.400 0.064 0.000 0.916 116 E CB 0.581 30.312 29.700 0.053 0.000 0.989 116 E HN 0.697 nan 8.360 nan 0.000 0.432 117 Y N 2.709 122.986 120.300 -0.040 0.000 2.151 117 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 117 Y C -0.850 175.010 175.900 -0.067 0.000 1.166 117 Y CA 1.568 59.640 58.100 -0.046 0.000 1.163 117 Y CB -1.202 37.239 38.460 -0.033 0.000 0.974 117 Y HN 0.481 nan 8.280 nan 0.000 0.511 118 P HA -0.055 nan 4.420 nan 0.000 0.226 118 P C 0.796 177.980 177.300 -0.193 0.000 1.153 118 P CA 1.721 64.723 63.100 -0.163 0.000 0.777 118 P CB 0.125 31.782 31.700 -0.072 0.000 0.794 119 D N -1.679 118.585 120.400 -0.226 0.000 2.346 119 D HA -0.011 4.630 4.640 0.000 0.000 0.206 119 D C 1.946 177.976 176.300 -0.451 0.000 1.001 119 D CA 0.351 54.095 54.000 -0.428 0.000 0.871 119 D CB -0.371 40.015 40.800 -0.689 0.000 0.943 119 D HN -0.063 nan 8.370 nan 0.000 0.518 120 V N 1.313 121.073 119.914 -0.256 0.000 2.287 120 V HA -0.231 3.889 4.120 0.000 0.000 0.248 120 V C 2.535 178.580 176.094 -0.081 0.000 1.053 120 V CA 1.320 63.540 62.300 -0.134 0.000 1.027 120 V CB -0.466 31.327 31.823 -0.050 0.000 0.646 120 V HN 0.204 nan 8.190 nan 0.000 0.447 121 L N 0.595 121.759 121.223 -0.098 0.000 2.017 121 L HA -0.195 4.146 4.340 0.000 0.000 0.208 121 L C 2.736 179.586 176.870 -0.033 0.000 1.073 121 L CA 2.295 57.110 54.840 -0.041 0.000 0.745 121 L CB -0.392 41.650 42.059 -0.030 0.000 0.894 121 L HN 0.568 nan 8.230 nan 0.000 0.432 122 S N -1.916 113.760 115.700 -0.039 0.000 2.382 122 S HA -0.247 4.223 4.470 0.000 0.000 0.228 122 S C 1.847 176.498 174.600 0.086 0.000 1.027 122 S CA 1.252 59.449 58.200 -0.005 0.000 0.991 122 S CB -1.021 62.184 63.200 0.007 0.000 0.823 122 S HN 0.626 nan 8.310 nan 0.000 0.469 123 H N 0.437 119.470 119.070 -0.062 0.000 2.326 123 H HA 0.035 4.591 4.556 0.001 0.000 0.301 123 H C 2.308 177.596 175.328 -0.066 0.000 1.081 123 H CA 1.290 57.310 56.048 -0.045 0.000 1.334 123 H CB -0.110 29.644 29.762 -0.012 0.000 1.385 123 H HN 0.261 nan 8.280 nan 0.000 0.504 124 V N 1.255 121.207 119.914 0.063 0.000 2.287 124 V HA -0.307 3.813 4.120 0.000 0.000 0.248 124 V C 2.770 178.829 176.094 -0.059 0.000 1.053 124 V CA 1.732 64.014 62.300 -0.031 0.000 1.027 124 V CB -0.895 30.901 31.823 -0.045 0.000 0.646 124 V HN 0.507 nan 8.190 nan 0.000 0.447 125 A N -0.087 122.702 122.820 -0.053 0.000 1.877 125 A HA -0.149 4.171 4.320 0.000 0.000 0.216 125 A C 2.444 180.002 177.584 -0.043 0.000 1.186 125 A CA 2.225 54.222 52.037 -0.066 0.000 0.620 125 A CB -0.884 18.065 19.000 -0.086 0.000 0.822 125 A HN 0.600 nan 8.150 nan 0.000 0.443 126 A N -0.115 122.678 122.820 -0.044 0.000 1.908 126 A HA -0.125 4.196 4.320 0.000 0.000 0.218 126 A C 2.129 179.736 177.584 0.038 0.000 1.181 126 A CA 1.652 53.686 52.037 -0.005 0.000 0.627 126 A CB -0.629 18.346 19.000 -0.042 0.000 0.818 126 A HN 0.523 nan 8.150 nan 0.000 0.445 127 I N -0.384 120.152 120.570 -0.057 0.000 2.202 127 I HA -0.250 3.920 4.170 0.000 0.000 0.242 127 I C 2.983 179.102 176.117 0.002 0.000 1.091 127 I CA 0.967 62.180 61.300 -0.145 0.000 1.368 127 I CB -0.398 37.338 38.000 -0.441 0.000 1.058 127 I HN 0.347 nan 8.210 nan 0.000 0.410 128 A N 1.175 124.005 122.820 0.017 0.000 1.917 128 A HA -0.245 4.075 4.320 0.000 0.000 0.219 128 A C 2.342 180.027 177.584 0.167 0.000 1.182 128 A CA 1.723 53.824 52.037 0.107 0.000 0.633 128 A CB -0.688 18.318 19.000 0.010 0.000 0.819 128 A HN 0.373 nan 8.150 nan 0.000 0.448 129 R N -0.494 120.083 120.500 0.128 0.000 2.193 129 R HA -0.091 4.249 4.340 0.000 0.000 0.229 129 R C 2.033 178.452 176.300 0.199 0.000 1.110 129 R CA 1.616 57.821 56.100 0.176 0.000 0.988 129 R CB -0.688 29.736 30.300 0.207 0.000 0.871 129 R HN 0.752 nan 8.270 nan 0.000 0.458 130 T N -2.340 112.256 114.554 0.070 0.000 3.113 130 T HA 0.043 4.393 4.350 0.000 0.000 0.256 130 T C 0.396 174.896 174.700 -0.334 0.000 1.131 130 T CA 0.111 62.102 62.100 -0.182 0.000 1.074 130 T CB -0.013 68.629 68.868 -0.378 0.000 0.944 130 T HN -0.047 nan 8.240 nan 0.000 0.516 131 F N 2.440 122.441 119.950 0.085 0.000 2.425 131 F HA 0.395 4.922 4.527 0.000 0.000 0.354 131 F C 0.392 176.243 175.800 0.085 0.000 1.162 131 F CA -1.692 56.363 58.000 0.092 0.000 1.250 131 F CB -0.489 38.553 39.000 0.071 0.000 1.579 131 F HN 0.145 nan 8.300 nan 0.000 0.589 132 C N 3.112 122.504 119.300 0.153 0.000 2.627 132 C HA 0.071 4.532 4.460 0.000 0.000 0.404 132 C C 2.018 177.107 174.990 0.165 0.000 1.340 132 C CA -0.786 58.322 59.018 0.150 0.000 1.758 132 C CB -0.049 27.762 27.740 0.118 0.000 2.501 132 C HN 0.813 nan 8.230 nan 0.000 0.588 133 K N 1.685 122.189 120.400 0.172 0.000 2.097 133 K HA -0.088 4.233 4.320 0.000 0.000 0.205 133 K C 0.508 177.198 176.600 0.151 0.000 1.050 133 K CA 1.186 57.565 56.287 0.154 0.000 0.938 133 K CB 0.052 32.643 32.500 0.153 0.000 0.718 133 K HN 0.658 nan 8.250 nan 0.000 0.442 134 F N 1.285 121.270 119.950 0.060 0.000 2.424 134 F HA 0.186 4.713 4.527 0.000 0.000 0.356 134 F C -0.246 175.582 175.800 0.047 0.000 1.110 134 F CA -0.113 57.916 58.000 0.049 0.000 1.161 134 F CB 1.169 40.197 39.000 0.046 0.000 1.115 134 F HN -0.270 nan 8.300 nan 0.000 0.507 135 S N 6.188 121.465 115.700 -0.705 0.000 2.533 135 S HA 0.473 4.943 4.470 0.000 0.000 0.271 135 S C -0.306 173.932 174.600 -0.603 0.000 1.143 135 S CA -0.738 57.178 58.200 -0.473 0.000 0.891 135 S CB 1.311 64.408 63.200 -0.172 0.000 1.105 135 S HN 0.788 nan 8.310 nan 0.000 0.468 136 M N 2.854 122.235 119.600 -0.364 0.000 2.589 136 M HA 0.275 4.755 4.480 0.000 0.000 0.344 136 M C -0.047 176.198 176.300 -0.092 0.000 1.168 136 M CA -0.187 54.986 55.300 -0.211 0.000 0.956 136 M CB 0.270 32.808 32.600 -0.102 0.000 1.370 136 M HN 0.425 nan 8.290 nan 0.000 0.518 137 K N 0.973 121.324 120.400 -0.082 0.000 2.436 137 K HA 0.032 4.353 4.320 0.000 0.000 0.275 137 K C 1.246 177.823 176.600 -0.038 0.000 0.999 137 K CA 0.424 56.687 56.287 -0.040 0.000 0.980 137 K CB 0.725 33.209 32.500 -0.026 0.000 0.919 137 K HN 0.220 nan 8.250 nan 0.000 0.484 138 T N -2.418 112.124 114.554 -0.020 0.000 3.069 138 T HA 0.049 4.399 4.350 0.000 0.000 0.252 138 T C 0.446 175.140 174.700 -0.010 0.000 1.053 138 T CA -0.288 61.802 62.100 -0.016 0.000 0.964 138 T CB 0.010 68.872 68.868 -0.009 0.000 1.005 138 T HN 0.470 nan 8.240 nan 0.000 0.532 139 S N -1.115 114.581 115.700 -0.007 0.000 2.618 139 S HA 0.659 5.130 4.470 0.000 0.000 0.277 139 S C 0.830 175.431 174.600 0.001 0.000 1.138 139 S CA -0.177 58.023 58.200 -0.001 0.000 0.844 139 S CB 1.277 64.479 63.200 0.003 0.000 1.127 139 S HN 1.107 nan 8.310 nan 0.000 0.474 140 G N 0.219 109.024 108.800 0.008 0.000 2.179 140 G HA2 -0.191 3.770 3.960 0.000 0.000 0.260 140 G HA3 -0.191 3.770 3.960 0.000 0.000 0.260 140 G C -0.016 174.895 174.900 0.018 0.000 0.977 140 G CA 0.120 45.230 45.100 0.016 0.000 0.641 140 G HN 0.787 nan 8.290 nan 0.000 0.533 141 I N 1.437 122.012 120.570 0.008 0.000 2.471 141 I HA 0.361 4.531 4.170 0.000 0.000 0.286 141 I C 0.503 176.632 176.117 0.020 0.000 1.079 141 I CA 0.110 61.414 61.300 0.007 0.000 1.398 141 I CB 0.722 38.714 38.000 -0.014 0.000 1.403 141 I HN 0.057 nan 8.210 nan 0.000 0.530 142 R N 5.310 125.833 120.500 0.037 0.000 2.621 142 R HA 0.431 4.771 4.340 0.000 0.000 0.292 142 R C -0.534 175.794 176.300 0.046 0.000 0.969 142 R CA -0.874 55.252 56.100 0.043 0.000 0.887 142 R CB 2.220 32.557 30.300 0.063 0.000 1.180 142 R HN 0.437 nan 8.270 nan 0.000 0.450 143 E N 3.345 123.561 120.200 0.026 0.000 2.191 143 E HA 0.456 4.806 4.350 0.000 0.000 0.278 143 E C -0.055 176.545 176.600 0.001 0.000 0.972 143 E CA -0.619 55.792 56.400 0.018 0.000 0.804 143 E CB 1.891 31.593 29.700 0.003 0.000 1.110 143 E HN 0.358 nan 8.360 nan 0.000 0.394 144 L N 2.027 123.241 121.223 -0.014 0.000 2.333 144 L HA 0.427 4.768 4.340 0.000 0.000 0.269 144 L C 0.006 176.811 176.870 -0.107 0.000 1.010 144 L CA -1.096 53.707 54.840 -0.062 0.000 0.818 144 L CB 1.389 43.401 42.059 -0.079 0.000 1.306 144 L HN 0.210 nan 8.230 nan 0.000 0.430 145 N N 1.395 120.024 118.700 -0.119 0.000 2.485 145 N HA 0.313 5.053 4.740 0.000 0.000 0.243 145 N C -0.929 174.480 175.510 -0.169 0.000 0.987 145 N CA -0.200 52.771 53.050 -0.132 0.000 0.940 145 N CB 1.869 40.296 38.487 -0.100 0.000 1.122 145 N HN 0.160 nan 8.380 nan 0.000 0.509 146 V N 3.014 122.794 119.914 -0.223 0.000 2.407 146 V HA 0.328 4.448 4.120 0.000 0.000 0.278 146 V C 0.144 176.172 176.094 -0.110 0.000 1.037 146 V CA -0.728 61.435 62.300 -0.228 0.000 0.900 146 V CB 1.048 32.548 31.823 -0.539 0.000 0.983 146 V HN 0.483 nan 8.190 nan 0.000 0.459 147 N N 5.011 123.710 118.700 -0.001 0.000 2.443 147 N HA 0.503 5.243 4.740 0.000 0.000 0.269 147 N C -0.837 174.804 175.510 0.219 0.000 0.985 147 N CA -0.350 52.726 53.050 0.043 0.000 0.921 147 N CB 2.433 40.893 38.487 -0.045 0.000 1.195 147 N HN 0.543 nan 8.380 nan 0.000 0.492 148 I N 1.893 122.542 120.570 0.132 0.000 2.287 148 I HA 0.137 4.307 4.170 0.000 0.000 0.290 148 I C -0.347 175.833 176.117 0.104 0.000 1.069 148 I CA -0.519 60.869 61.300 0.147 0.000 1.237 148 I CB 0.474 38.467 38.000 -0.012 0.000 1.418 148 I HN 0.119 nan 8.210 nan 0.000 0.481 149 D N 6.541 127.025 120.400 0.140 0.000 2.359 149 D HA 0.244 4.885 4.640 0.000 0.000 0.230 149 D C -0.213 176.078 176.300 -0.016 0.000 1.118 149 D CA -0.094 53.950 54.000 0.073 0.000 0.844 149 D CB 1.854 42.735 40.800 0.136 0.000 1.059 149 D HN 0.072 nan 8.370 nan 0.000 0.493 150 V N 2.906 122.814 119.914 -0.011 0.000 2.432 150 V HA 0.188 4.308 4.120 0.000 0.000 0.275 150 V C 0.423 176.489 176.094 -0.045 0.000 1.043 150 V CA -0.728 61.556 62.300 -0.027 0.000 0.925 150 V CB 1.707 33.539 31.823 0.015 0.000 0.985 150 V HN 0.229 nan 8.190 nan 0.000 0.466 151 V N 4.873 124.730 119.914 -0.096 0.000 2.288 151 V HA 0.383 4.503 4.120 0.000 0.000 0.266 151 V C -0.108 176.016 176.094 0.050 0.000 1.048 151 V CA -0.203 62.071 62.300 -0.044 0.000 0.842 151 V CB 0.727 32.479 31.823 -0.119 0.000 1.064 151 V HN 1.009 nan 8.190 nan 0.000 0.472 152 C N 4.210 123.538 119.300 0.047 0.000 2.832 152 C HA 0.351 4.811 4.460 0.000 0.000 0.383 152 C C 1.238 176.238 174.990 0.016 0.000 1.046 152 C CA -0.584 58.469 59.018 0.058 0.000 1.242 152 C CB 1.304 29.102 27.740 0.098 0.000 1.693 152 C HN 0.892 nan 8.230 nan 0.000 0.497 153 D N 2.008 122.402 120.400 -0.011 0.000 2.116 153 D HA -0.149 4.491 4.640 0.000 0.000 0.193 153 D C 1.633 177.867 176.300 -0.110 0.000 0.998 153 D CA 1.695 55.666 54.000 -0.049 0.000 0.836 153 D CB 0.221 40.988 40.800 -0.055 0.000 0.951 153 D HN 0.717 nan 8.370 nan 0.000 0.449 154 K N -0.269 119.999 120.400 -0.220 0.000 2.365 154 K HA 0.011 4.332 4.320 0.000 0.000 0.197 154 K C 0.646 177.061 176.600 -0.307 0.000 1.042 154 K CA -0.375 55.658 56.287 -0.424 0.000 0.987 154 K CB 0.138 32.052 32.500 -0.976 0.000 0.779 154 K HN 0.020 nan 8.250 nan 0.000 0.484 155 L N 2.315 123.485 121.223 -0.088 0.000 2.499 155 L HA -0.036 4.304 4.340 0.000 0.000 0.273 155 L C 0.504 177.394 176.870 0.032 0.000 1.195 155 L CA 0.671 55.557 54.840 0.077 0.000 0.882 155 L CB 0.588 42.717 42.059 0.116 0.000 1.133 155 L HN 0.132 nan 8.230 nan 0.000 0.483 156 T N 0.431 115.021 114.554 0.061 0.000 2.936 156 T HA 0.324 4.674 4.350 0.000 0.000 0.282 156 T C 1.048 175.778 174.700 0.049 0.000 1.003 156 T CA -0.706 61.417 62.100 0.039 0.000 1.005 156 T CB 0.846 69.736 68.868 0.037 0.000 1.097 156 T HN 0.570 nan 8.240 nan 0.000 0.532 157 N N 0.415 119.138 118.700 0.039 0.000 2.166 157 N HA -0.095 4.645 4.740 0.000 0.000 0.186 157 N C 1.670 177.217 175.510 0.062 0.000 1.019 157 N CA 1.314 54.390 53.050 0.043 0.000 0.856 157 N CB -0.441 38.065 38.487 0.032 0.000 0.993 157 N HN 0.892 nan 8.380 nan 0.000 0.426 158 E N 0.733 120.974 120.200 0.069 0.000 2.077 158 E HA -0.178 4.172 4.350 0.000 0.000 0.193 158 E C 0.733 177.398 176.600 0.110 0.000 0.989 158 E CA 1.112 57.570 56.400 0.097 0.000 0.800 158 E CB 0.081 29.833 29.700 0.085 0.000 0.746 158 E HN 0.214 nan 8.360 nan 0.000 0.452 159 D N 0.332 120.788 120.400 0.094 0.000 2.133 159 D HA -0.191 4.449 4.640 0.000 0.000 0.195 159 D C 1.806 178.182 176.300 0.127 0.000 0.997 159 D CA 1.472 55.544 54.000 0.120 0.000 0.840 159 D CB -0.306 40.570 40.800 0.126 0.000 0.947 159 D HN 0.337 nan 8.370 nan 0.000 0.452 160 A N 0.540 123.411 122.820 0.085 0.000 1.969 160 A HA -0.089 4.231 4.320 0.000 0.000 0.218 160 A C 2.544 180.152 177.584 0.040 0.000 1.169 160 A CA 0.912 52.980 52.037 0.051 0.000 0.635 160 A CB -0.544 18.479 19.000 0.038 0.000 0.810 160 A HN 0.141 nan 8.150 nan 0.000 0.445 161 V N -0.951 119.013 119.914 0.083 0.000 2.295 161 V HA -0.250 3.870 4.120 0.000 0.000 0.246 161 V C 2.290 178.448 176.094 0.108 0.000 1.049 161 V CA 2.157 64.528 62.300 0.117 0.000 1.024 161 V CB -1.055 30.890 31.823 0.203 0.000 0.648 161 V HN 0.664 nan 8.190 nan 0.000 0.447 162 F N 0.634 120.539 119.950 -0.075 0.000 2.126 162 F HA -0.188 4.340 4.527 0.001 0.000 0.299 162 F C 2.013 177.727 175.800 -0.143 0.000 1.096 162 F CA 1.709 59.506 58.000 -0.339 0.000 1.255 162 F CB -0.379 38.289 39.000 -0.553 0.000 0.997 162 F HN 0.034 nan 8.300 nan 0.000 0.479 163 L N -0.413 120.600 121.223 -0.350 0.000 2.141 163 L HA -0.203 4.138 4.340 0.000 0.000 0.209 163 L C 2.338 179.023 176.870 -0.307 0.000 1.094 163 L CA 1.654 56.266 54.840 -0.380 0.000 0.763 163 L CB -1.131 40.862 42.059 -0.110 0.000 0.908 163 L HN 0.160 nan 8.230 nan 0.000 0.437 164 T N -1.062 113.380 114.554 -0.188 0.000 2.746 164 T HA -0.171 4.179 4.350 0.000 0.000 0.267 164 T C 1.450 176.057 174.700 -0.154 0.000 1.039 164 T CA 1.424 63.444 62.100 -0.133 0.000 1.142 164 T CB -0.202 68.627 68.868 -0.064 0.000 0.866 164 T HN 0.298 nan 8.240 nan 0.000 0.444 165 D N 0.837 121.134 120.400 -0.172 0.000 2.144 165 D HA -0.023 4.617 4.640 0.000 0.000 0.200 165 D C 2.034 178.185 176.300 -0.249 0.000 0.978 165 D CA 0.518 54.438 54.000 -0.134 0.000 0.833 165 D CB -0.384 40.432 40.800 0.026 0.000 0.961 165 D HN 0.190 nan 8.370 nan 0.000 0.470 166 L N 0.858 121.770 121.223 -0.519 0.000 2.056 166 L HA -0.116 4.224 4.340 0.000 0.000 0.207 166 L C 2.161 178.887 176.870 -0.239 0.000 1.078 166 L CA 1.542 56.103 54.840 -0.465 0.000 0.749 166 L CB -0.650 40.964 42.059 -0.742 0.000 0.901 166 L HN -0.161 nan 8.230 nan 0.000 0.433 167 S N -0.382 115.188 115.700 -0.215 0.000 2.374 167 S HA -0.272 4.198 4.470 0.000 0.000 0.227 167 S C 1.855 176.411 174.600 -0.073 0.000 1.037 167 S CA 1.577 59.705 58.200 -0.120 0.000 1.024 167 S CB -0.417 62.716 63.200 -0.111 0.000 0.861 167 S HN 0.623 nan 8.310 nan 0.000 0.456 168 E N 1.483 121.635 120.200 -0.080 0.000 2.077 168 E HA -0.067 4.283 4.350 0.000 0.000 0.193 168 E C 2.084 178.668 176.600 -0.026 0.000 0.989 168 E CA 1.529 57.905 56.400 -0.041 0.000 0.800 168 E CB -0.475 29.202 29.700 -0.039 0.000 0.746 168 E HN 0.312 nan 8.360 nan 0.000 0.452 169 S N -0.788 114.885 115.700 -0.046 0.000 2.368 169 S HA -0.110 4.360 4.470 0.000 0.000 0.225 169 S C 1.932 176.527 174.600 -0.009 0.000 1.030 169 S CA 1.043 59.230 58.200 -0.022 0.000 0.999 169 S CB -0.257 62.925 63.200 -0.030 0.000 0.844 169 S HN 0.178 nan 8.310 nan 0.000 0.459 170 V N 1.931 121.831 119.914 -0.024 0.000 2.255 170 V HA -0.202 3.918 4.120 0.000 0.000 0.247 170 V C 2.407 178.517 176.094 0.026 0.000 1.051 170 V CA 1.786 64.082 62.300 -0.006 0.000 1.018 170 V CB -0.569 31.239 31.823 -0.025 0.000 0.641 170 V HN 0.394 nan 8.190 nan 0.000 0.445 171 R N -0.486 120.034 120.500 0.033 0.000 2.115 171 R HA -0.111 4.229 4.340 0.000 0.000 0.230 171 R C 2.326 178.664 176.300 0.063 0.000 1.111 171 R CA 1.080 57.219 56.100 0.065 0.000 0.976 171 R CB -0.256 30.089 30.300 0.076 0.000 0.870 171 R HN 0.518 nan 8.270 nan 0.000 0.445 172 E N 0.150 120.376 120.200 0.043 0.000 2.047 172 E HA -0.120 4.230 4.350 0.000 0.000 0.191 172 E C 2.026 178.650 176.600 0.039 0.000 0.987 172 E CA 1.502 57.927 56.400 0.041 0.000 0.799 172 E CB -0.259 29.458 29.700 0.028 0.000 0.752 172 E HN 0.269 nan 8.360 nan 0.000 0.449 173 T N 1.556 116.132 114.554 0.036 0.000 2.635 173 T HA -0.188 4.162 4.350 0.000 0.000 0.267 173 T C 1.970 176.695 174.700 0.040 0.000 1.040 173 T CA 1.879 64.002 62.100 0.038 0.000 1.156 173 T CB -0.312 68.585 68.868 0.048 0.000 0.863 173 T HN 0.292 nan 8.240 nan 0.000 0.430 174 A N 1.530 124.381 122.820 0.052 0.000 1.902 174 A HA -0.121 4.199 4.320 0.000 0.000 0.217 174 A C 2.295 179.912 177.584 0.056 0.000 1.181 174 A CA 1.929 54.002 52.037 0.060 0.000 0.623 174 A CB -0.644 18.405 19.000 0.082 0.000 0.818 174 A HN 0.465 nan 8.150 nan 0.000 0.443 175 R N -0.216 120.327 120.500 0.072 0.000 2.083 175 R HA -0.118 4.222 4.340 0.000 0.000 0.237 175 R C 1.968 178.258 176.300 -0.018 0.000 1.137 175 R CA 1.781 57.931 56.100 0.084 0.000 0.951 175 R CB -0.464 29.907 30.300 0.120 0.000 0.851 175 R HN 0.517 nan 8.270 nan 0.000 0.434 176 L N 0.387 121.603 121.223 -0.012 0.000 2.046 176 L HA -0.194 4.146 4.340 0.000 0.000 0.208 176 L C 2.524 179.348 176.870 -0.076 0.000 1.077 176 L CA 1.297 56.109 54.840 -0.046 0.000 0.747 176 L CB -0.367 41.683 42.059 -0.014 0.000 0.896 176 L HN 0.275 nan 8.230 nan 0.000 0.432 177 I N -0.163 120.381 120.570 -0.043 0.000 2.226 177 I HA -0.284 3.886 4.170 0.000 0.000 0.245 177 I C 1.906 177.974 176.117 -0.082 0.000 1.100 177 I CA 1.242 62.517 61.300 -0.041 0.000 1.374 177 I CB -0.319 37.679 38.000 -0.004 0.000 1.057 177 I HN 0.262 nan 8.210 nan 0.000 0.413 178 D N 0.148 120.486 120.400 -0.104 0.000 2.269 178 D HA -0.036 4.604 4.640 0.000 0.000 0.208 178 D C 0.768 176.811 176.300 -0.429 0.000 0.963 178 D CA 0.641 54.561 54.000 -0.133 0.000 0.864 178 D CB -0.238 40.569 40.800 0.011 0.000 0.936 178 D HN 0.222 nan 8.370 nan 0.000 0.505 179 T N 3.865 118.015 114.554 -0.673 0.000 2.853 179 T HA 0.162 4.512 4.350 0.000 0.000 0.298 179 T C -2.249 172.195 174.700 -0.427 0.000 0.978 179 T CA -1.102 60.369 62.100 -1.048 0.000 1.152 179 T CB 1.406 69.855 68.868 -0.698 0.000 0.914 179 T HN 0.046 nan 8.240 nan 0.000 0.539 180 P HA 0.190 nan 4.420 nan 0.000 0.272 180 P C 0.267 177.541 177.300 -0.043 0.000 1.223 180 P CA -0.354 62.705 63.100 -0.069 0.000 0.784 180 P CB 0.646 32.349 31.700 0.005 0.000 0.923 181 A N 2.686 125.516 122.820 0.016 0.000 2.119 181 A HA -0.136 4.184 4.320 0.000 0.000 0.217 181 A C 1.706 179.269 177.584 -0.034 0.000 1.153 181 A CA 0.933 52.980 52.037 0.017 0.000 0.692 181 A CB -1.186 17.886 19.000 0.119 0.000 0.799 181 A HN 0.688 nan 8.150 nan 0.000 0.458 182 N N 0.517 119.184 118.700 -0.055 0.000 2.453 182 N HA -0.101 4.639 4.740 0.000 0.000 0.183 182 N C 1.256 176.759 175.510 -0.012 0.000 1.041 182 N CA 1.560 54.584 53.050 -0.044 0.000 0.900 182 N CB -0.346 38.114 38.487 -0.045 0.000 0.961 182 N HN 0.582 nan 8.380 nan 0.000 0.443 183 I N -0.585 119.983 120.570 -0.003 0.000 3.136 183 I HA 0.079 4.249 4.170 0.000 0.000 0.262 183 I C 0.437 176.553 176.117 -0.002 0.000 1.132 183 I CA -0.196 61.114 61.300 0.015 0.000 1.450 183 I CB 0.125 38.157 38.000 0.053 0.000 1.315 183 I HN -0.034 nan 8.210 nan 0.000 0.460 184 L N 3.230 124.438 121.223 -0.026 0.000 2.384 184 L HA 0.161 4.501 4.340 0.000 0.000 0.258 184 L C 0.753 177.618 176.870 -0.009 0.000 1.266 184 L CA 0.108 54.933 54.840 -0.026 0.000 1.162 184 L CB -0.564 41.462 42.059 -0.055 0.000 1.375 184 L HN 0.231 nan 8.230 nan 0.000 0.420 185 T N -1.800 112.750 114.554 -0.006 0.000 2.732 185 T HA 0.145 4.495 4.350 0.000 0.000 0.287 185 T C 1.597 176.295 174.700 -0.004 0.000 0.993 185 T CA 0.042 62.140 62.100 -0.004 0.000 0.966 185 T CB 0.578 69.440 68.868 -0.009 0.000 1.047 185 T HN 0.580 nan 8.240 nan 0.000 0.527 186 T N -1.282 113.270 114.554 -0.004 0.000 2.720 186 T HA -0.176 4.175 4.350 0.000 0.000 0.268 186 T C 1.369 176.059 174.700 -0.016 0.000 1.037 186 T CA 1.631 63.725 62.100 -0.010 0.000 1.144 186 T CB -0.893 67.967 68.868 -0.014 0.000 0.864 186 T HN 0.596 nan 8.240 nan 0.000 0.444 187 D N 2.120 122.511 120.400 -0.015 0.000 2.104 187 D HA -0.004 4.636 4.640 0.000 0.000 0.194 187 D C 2.512 178.803 176.300 -0.014 0.000 0.994 187 D CA 1.627 55.618 54.000 -0.015 0.000 0.830 187 D CB -0.768 40.025 40.800 -0.011 0.000 0.959 187 D HN 0.600 nan 8.370 nan 0.000 0.452 188 A N 0.451 123.265 122.820 -0.010 0.000 1.930 188 A HA -0.113 4.207 4.320 0.000 0.000 0.217 188 A C 2.128 179.705 177.584 -0.012 0.000 1.175 188 A CA 0.893 52.925 52.037 -0.007 0.000 0.627 188 A CB -0.612 18.387 19.000 -0.002 0.000 0.815 188 A HN 0.236 nan 8.150 nan 0.000 0.443 189 L N -0.115 121.098 121.223 -0.016 0.000 2.093 189 L HA -0.061 4.279 4.340 0.000 0.000 0.208 189 L C 2.352 179.202 176.870 -0.034 0.000 1.085 189 L CA 1.592 56.419 54.840 -0.023 0.000 0.755 189 L CB -0.524 41.523 42.059 -0.020 0.000 0.904 189 L HN 0.144 nan 8.230 nan 0.000 0.435 190 V N 0.056 119.948 119.914 -0.038 0.000 2.282 190 V HA -0.339 3.781 4.120 0.000 0.000 0.249 190 V C 2.297 178.365 176.094 -0.043 0.000 1.057 190 V CA 2.105 64.374 62.300 -0.051 0.000 1.032 190 V CB -0.801 30.993 31.823 -0.048 0.000 0.645 190 V HN 0.453 nan 8.190 nan 0.000 0.447 191 D N -0.493 119.890 120.400 -0.028 0.000 2.117 191 D HA -0.140 4.500 4.640 0.000 0.000 0.197 191 D C 2.287 178.576 176.300 -0.017 0.000 0.987 191 D CA 1.034 55.023 54.000 -0.019 0.000 0.829 191 D CB -0.246 40.548 40.800 -0.009 0.000 0.961 191 D HN 0.474 nan 8.370 nan 0.000 0.460 192 E N 0.659 120.849 120.200 -0.016 0.000 2.085 192 E HA -0.148 4.202 4.350 0.000 0.000 0.194 192 E C 2.090 178.677 176.600 -0.022 0.000 0.994 192 E CA 0.999 57.391 56.400 -0.012 0.000 0.801 192 E CB -0.171 29.524 29.700 -0.009 0.000 0.743 192 E HN 0.231 nan 8.360 nan 0.000 0.453 193 A N 1.084 123.879 122.820 -0.042 0.000 1.898 193 A HA -0.102 4.218 4.320 0.000 0.000 0.216 193 A C 2.601 180.149 177.584 -0.059 0.000 1.181 193 A CA 1.151 53.149 52.037 -0.065 0.000 0.620 193 A CB -0.592 18.346 19.000 -0.103 0.000 0.819 193 A HN 0.118 nan 8.150 nan 0.000 0.442 194 V N 0.259 120.143 119.914 -0.050 0.000 2.407 194 V HA -0.274 3.846 4.120 0.000 0.000 0.248 194 V C 2.421 178.506 176.094 -0.014 0.000 1.055 194 V CA 2.281 64.560 62.300 -0.036 0.000 1.049 194 V CB -0.682 31.122 31.823 -0.033 0.000 0.662 194 V HN 0.535 nan 8.190 nan 0.000 0.455 195 K N -0.263 120.132 120.400 -0.008 0.000 2.032 195 K HA -0.159 4.162 4.320 0.000 0.000 0.209 195 K C 2.079 178.687 176.600 0.013 0.000 1.048 195 K CA 1.583 57.872 56.287 0.004 0.000 0.927 195 K CB -0.424 32.079 32.500 0.005 0.000 0.712 195 K HN 0.343 nan 8.250 nan 0.000 0.441 196 V N 0.764 120.686 119.914 0.015 0.000 2.343 196 V HA -0.185 3.935 4.120 0.000 0.000 0.247 196 V C 2.378 178.512 176.094 0.065 0.000 1.051 196 V CA 2.141 64.466 62.300 0.041 0.000 1.036 196 V CB -0.996 30.854 31.823 0.046 0.000 0.654 196 V HN 0.518 nan 8.190 nan 0.000 0.451 197 G N 0.503 109.323 108.800 0.033 0.000 2.476 197 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 197 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 197 G C 1.443 176.377 174.900 0.057 0.000 1.164 197 G CA 1.194 46.321 45.100 0.045 0.000 0.768 197 G HN 0.531 nan 8.290 nan 0.000 0.560 198 N N 1.252 119.972 118.700 0.034 0.000 2.106 198 N HA -0.059 4.681 4.740 0.000 0.000 0.188 198 N C 2.538 178.069 175.510 0.035 0.000 1.029 198 N CA 1.357 54.426 53.050 0.030 0.000 0.848 198 N CB -0.688 37.810 38.487 0.018 0.000 1.007 198 N HN 0.309 nan 8.380 nan 0.000 0.423 199 A N 0.503 123.342 122.820 0.033 0.000 1.972 199 A HA -0.122 4.198 4.320 0.000 0.000 0.219 199 A C 2.112 179.713 177.584 0.028 0.000 1.169 199 A CA 2.153 54.205 52.037 0.025 0.000 0.635 199 A CB -0.912 18.099 19.000 0.019 0.000 0.810 199 A HN 0.516 nan 8.150 nan 0.000 0.446 200 T N -4.078 110.508 114.554 0.053 0.000 3.107 200 T HA 0.397 4.747 4.350 0.000 0.000 0.249 200 T C 1.274 176.023 174.700 0.082 0.000 1.096 200 T CA 0.913 63.045 62.100 0.053 0.000 1.012 200 T CB -0.179 68.742 68.868 0.087 0.000 0.977 200 T HN 1.649 nan 8.240 nan 0.000 0.527 201 G N 1.422 110.267 108.800 0.074 0.000 2.283 201 G HA2 -0.265 3.696 3.960 0.000 0.000 0.280 201 G HA3 -0.265 3.696 3.960 0.000 0.000 0.280 201 G C 0.125 175.088 174.900 0.104 0.000 1.029 201 G CA 0.243 45.388 45.100 0.075 0.000 0.840 201 G HN 0.676 nan 8.290 nan 0.000 0.505 202 S N -0.613 115.166 115.700 0.133 0.000 2.585 202 S HA 0.363 4.833 4.470 0.000 0.000 0.273 202 S C 0.729 175.390 174.600 0.101 0.000 1.339 202 S CA -0.203 58.095 58.200 0.163 0.000 1.028 202 S CB 1.343 64.661 63.200 0.196 0.000 0.906 202 S HN 0.581 nan 8.310 nan 0.000 0.528 203 K N 2.105 122.567 120.400 0.103 0.000 2.339 203 K HA 0.267 4.588 4.320 0.000 0.000 0.286 203 K C -1.073 175.563 176.600 0.060 0.000 1.050 203 K CA 0.006 56.340 56.287 0.078 0.000 0.956 203 K CB 0.066 32.621 32.500 0.091 0.000 0.990 203 K HN 0.480 nan 8.250 nan 0.000 0.475 204 I N 3.809 124.399 120.570 0.032 0.000 2.378 204 I HA 0.188 4.359 4.170 0.000 0.000 0.291 204 I C -0.460 175.651 176.117 -0.009 0.000 0.992 204 I CA -0.670 60.627 61.300 -0.006 0.000 1.154 204 I CB 2.154 40.145 38.000 -0.016 0.000 1.315 204 I HN 0.554 nan 8.210 nan 0.000 0.448 205 T N 5.566 120.097 114.554 -0.040 0.000 2.807 205 T HA 0.560 4.910 4.350 0.000 0.000 0.279 205 T C -0.437 174.201 174.700 -0.103 0.000 0.993 205 T CA -0.534 61.546 62.100 -0.034 0.000 0.970 205 T CB 1.997 70.875 68.868 0.016 0.000 0.950 205 T HN 0.181 nan 8.240 nan 0.000 0.441 206 V N 4.767 124.637 119.914 -0.073 0.000 2.483 206 V HA 0.527 4.647 4.120 0.000 0.000 0.297 206 V C -0.568 175.484 176.094 -0.069 0.000 1.027 206 V CA -0.763 61.479 62.300 -0.096 0.000 0.855 206 V CB 1.457 33.236 31.823 -0.074 0.000 0.995 206 V HN 0.809 nan 8.190 nan 0.000 0.424 207 I N 5.182 125.695 120.570 -0.096 0.000 2.418 207 I HA 0.655 4.826 4.170 0.000 0.000 0.287 207 I C -0.176 175.876 176.117 -0.109 0.000 1.008 207 I CA -0.520 60.718 61.300 -0.103 0.000 1.104 207 I CB 1.819 39.703 38.000 -0.193 0.000 1.264 207 I HN 0.540 nan 8.210 nan 0.000 0.438 208 R N 3.980 124.443 120.500 -0.061 0.000 2.673 208 R HA 0.674 5.015 4.340 0.000 0.000 0.281 208 R C 0.389 176.692 176.300 0.006 0.000 0.991 208 R CA 0.289 56.369 56.100 -0.034 0.000 0.896 208 R CB 1.984 32.268 30.300 -0.027 0.000 1.201 208 R HN 0.825 nan 8.270 nan 0.000 0.457 209 G N 2.627 111.452 108.800 0.040 0.000 2.583 209 G HA2 -0.350 3.610 3.960 0.000 0.000 0.292 209 G HA3 -0.350 3.610 3.960 0.000 0.000 0.292 209 G C 0.460 175.470 174.900 0.184 0.000 1.203 209 G CA 0.397 45.559 45.100 0.104 0.000 0.987 209 G HN 0.653 nan 8.290 nan 0.000 0.554 210 E N 1.414 121.686 120.200 0.120 0.000 2.265 210 E HA -0.055 4.295 4.350 0.000 0.000 0.196 210 E C 2.410 178.973 176.600 -0.062 0.000 0.996 210 E CA 1.511 57.919 56.400 0.013 0.000 0.832 210 E CB -0.272 29.431 29.700 0.005 0.000 0.756 210 E HN 0.794 nan 8.360 nan 0.000 0.491 211 E N 0.642 120.833 120.200 -0.013 0.000 2.153 211 E HA -0.125 4.225 4.350 0.000 0.000 0.194 211 E C 2.187 178.782 176.600 -0.009 0.000 0.988 211 E CA 0.582 56.975 56.400 -0.012 0.000 0.811 211 E CB -0.146 29.552 29.700 -0.003 0.000 0.746 211 E HN 0.207 nan 8.360 nan 0.000 0.466 212 L N 0.357 121.568 121.223 -0.020 0.000 2.017 212 L HA -0.183 4.157 4.340 0.000 0.000 0.208 212 L C 2.458 179.333 176.870 0.007 0.000 1.073 212 L CA 0.530 55.376 54.840 0.011 0.000 0.745 212 L CB -0.392 41.682 42.059 0.025 0.000 0.894 212 L HN 0.196 nan 8.230 nan 0.000 0.432 213 L N 0.211 121.237 121.223 -0.328 0.000 1.989 213 L HA -0.248 4.093 4.340 0.000 0.000 0.211 213 L C 2.519 179.250 176.870 -0.232 0.000 1.071 213 L CA 1.910 56.401 54.840 -0.581 0.000 0.749 213 L CB -0.555 40.801 42.059 -1.172 0.000 0.890 213 L HN 0.111 nan 8.230 nan 0.000 0.431 214 K N -0.585 119.721 120.400 -0.157 0.000 2.097 214 K HA -0.072 4.248 4.320 0.000 0.000 0.206 214 K C 1.840 178.439 176.600 -0.001 0.000 1.049 214 K CA 1.275 57.523 56.287 -0.066 0.000 0.933 214 K CB -0.367 32.108 32.500 -0.042 0.000 0.717 214 K HN 0.486 nan 8.250 nan 0.000 0.442 215 A N 0.308 123.172 122.820 0.074 0.000 2.208 215 A HA 0.187 4.508 4.320 0.000 0.000 0.209 215 A C 1.385 179.006 177.584 0.061 0.000 1.161 215 A CA 0.858 52.987 52.037 0.153 0.000 0.782 215 A CB -0.182 19.041 19.000 0.373 0.000 0.816 215 A HN 0.425 nan 8.150 nan 0.000 0.477 216 G N -1.909 106.905 108.800 0.022 0.000 2.141 216 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 216 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 216 G C 0.044 174.866 174.900 -0.130 0.000 0.984 216 G CA -0.023 45.028 45.100 -0.082 0.000 0.660 216 G HN 0.381 nan 8.290 nan 0.000 0.525 217 F N 2.326 122.226 119.950 -0.083 0.000 2.659 217 F HA 0.421 4.948 4.527 0.000 0.000 0.360 217 F C 1.978 177.755 175.800 -0.039 0.000 1.218 217 F CA 0.473 58.414 58.000 -0.098 0.000 1.317 217 F CB 0.384 39.300 39.000 -0.140 0.000 1.697 217 F HN 0.123 nan 8.300 nan 0.000 0.637 218 G N 0.833 109.690 108.800 0.094 0.000 2.422 218 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 218 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 218 G C 1.855 176.898 174.900 0.239 0.000 1.146 218 G CA 0.808 46.042 45.100 0.222 0.000 0.769 218 G HN 0.673 nan 8.290 nan 0.000 0.547 219 G N 1.224 110.082 108.800 0.097 0.000 2.433 219 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 219 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 219 G C 1.763 176.715 174.900 0.088 0.000 1.186 219 G CA 0.888 46.027 45.100 0.065 0.000 0.779 219 G HN 0.421 nan 8.290 nan 0.000 0.543 220 I N -0.783 119.845 120.570 0.096 0.000 2.179 220 I HA -0.156 4.015 4.170 0.000 0.000 0.242 220 I C 2.505 178.650 176.117 0.046 0.000 1.088 220 I CA 1.338 62.677 61.300 0.066 0.000 1.357 220 I CB -0.410 37.614 38.000 0.040 0.000 1.051 220 I HN 0.241 nan 8.210 nan 0.000 0.409 221 Y N 1.469 121.734 120.300 -0.058 0.000 2.114 221 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 221 Y C 2.910 178.697 175.900 -0.187 0.000 1.143 221 Y CA 1.833 59.833 58.100 -0.165 0.000 1.135 221 Y CB -0.284 38.003 38.460 -0.287 0.000 0.980 221 Y HN 0.152 nan 8.280 nan 0.000 0.499 222 H N -1.246 117.872 119.070 0.079 0.000 2.423 222 H HA -0.112 4.444 4.556 0.000 0.000 0.297 222 H C 2.482 177.757 175.328 -0.088 0.000 1.075 222 H CA 1.576 57.613 56.048 -0.019 0.000 1.342 222 H CB -0.444 29.372 29.762 0.090 0.000 1.395 222 H HN 0.323 nan 8.280 nan 0.000 0.530 223 V N 0.235 120.170 119.914 0.036 0.000 2.295 223 V HA -0.170 3.950 4.120 0.000 0.000 0.246 223 V C 2.579 178.638 176.094 -0.057 0.000 1.049 223 V CA 2.025 64.326 62.300 0.002 0.000 1.024 223 V CB -0.839 30.995 31.823 0.018 0.000 0.648 223 V HN 0.515 nan 8.190 nan 0.000 0.447 224 G N 0.140 108.870 108.800 -0.117 0.000 2.985 224 G HA2 -0.082 3.878 3.960 0.000 0.000 0.209 224 G HA3 -0.082 3.878 3.960 0.000 0.000 0.209 224 G C 1.388 176.161 174.900 -0.210 0.000 1.165 224 G CA 0.444 45.465 45.100 -0.131 0.000 0.776 224 G HN 0.658 nan 8.290 nan 0.000 0.541 225 K N 0.139 120.331 120.400 -0.346 0.000 2.283 225 K HA 0.219 4.539 4.320 0.000 0.000 0.202 225 K C 1.816 178.301 176.600 -0.192 0.000 1.048 225 K CA 1.159 57.189 56.287 -0.428 0.000 0.948 225 K CB -0.036 32.085 32.500 -0.631 0.000 0.742 225 K HN 0.100 nan 8.250 nan 0.000 0.458 226 A N 1.675 124.424 122.820 -0.118 0.000 2.415 226 A HA 0.308 4.628 4.320 0.000 0.000 0.248 226 A C 0.784 178.341 177.584 -0.044 0.000 1.299 226 A CA -0.148 51.853 52.037 -0.060 0.000 0.899 226 A CB -0.129 18.852 19.000 -0.032 0.000 0.997 226 A HN 0.387 nan 8.150 nan 0.000 0.506 227 G N 0.205 108.971 108.800 -0.056 0.000 2.539 227 G HA2 0.426 4.387 3.960 0.000 0.000 0.258 227 G HA3 0.426 4.387 3.960 0.000 0.000 0.258 227 G C -0.806 174.074 174.900 -0.034 0.000 1.202 227 G CA -0.836 44.244 45.100 -0.033 0.000 0.851 227 G HN 0.140 nan 8.290 nan 0.000 0.556 228 P HA 0.023 nan 4.420 nan 0.000 0.225 228 P C 0.654 177.940 177.300 -0.024 0.000 1.156 228 P CA 0.954 64.038 63.100 -0.027 0.000 0.787 228 P CB 0.145 31.827 31.700 -0.031 0.000 0.802 229 T N -3.584 110.956 114.554 -0.024 0.000 2.906 229 T HA 0.583 4.933 4.350 0.000 0.000 0.295 229 T C -3.156 171.527 174.700 -0.028 0.000 1.061 229 T CA -2.494 59.593 62.100 -0.021 0.000 1.000 229 T CB 2.228 71.086 68.868 -0.017 0.000 1.103 229 T HN -0.196 nan 8.240 nan 0.000 0.486 230 P HA 0.377 nan 4.420 nan 0.000 0.276 230 P C -2.647 174.629 177.300 -0.039 0.000 1.244 230 P CA -1.754 61.325 63.100 -0.036 0.000 0.801 230 P CB -0.430 31.262 31.700 -0.014 0.000 1.006 231 P HA 0.271 nan 4.420 nan 0.000 0.272 231 P C -0.942 176.340 177.300 -0.030 0.000 1.230 231 P CA 0.087 63.159 63.100 -0.047 0.000 0.788 231 P CB 0.515 32.170 31.700 -0.077 0.000 0.949 232 A N 1.397 124.200 122.820 -0.028 0.000 2.572 232 A HA 0.662 4.983 4.320 0.000 0.000 0.295 232 A C -1.916 175.664 177.584 -0.007 0.000 1.072 232 A CA -0.477 51.536 52.037 -0.041 0.000 0.691 232 A CB 1.271 20.240 19.000 -0.051 0.000 1.291 232 A HN 0.422 nan 8.150 nan 0.000 0.404 233 F N 1.922 121.704 119.950 -0.280 0.000 2.477 233 F HA 0.659 5.186 4.527 0.000 0.000 0.335 233 F C -1.031 174.605 175.800 -0.274 0.000 1.130 233 F CA -0.824 56.981 58.000 -0.325 0.000 0.948 233 F CB 1.873 40.510 39.000 -0.605 0.000 1.154 233 F HN 0.373 nan 8.300 nan 0.000 0.439 234 V N 6.649 126.175 119.914 -0.646 0.000 2.495 234 V HA 0.567 4.687 4.120 0.000 0.000 0.298 234 V C -0.837 174.824 176.094 -0.723 0.000 1.031 234 V CA -0.843 61.139 62.300 -0.529 0.000 0.871 234 V CB 1.697 33.337 31.823 -0.304 0.000 0.988 234 V HN 0.565 nan 8.190 nan 0.000 0.432 235 V N 6.266 125.857 119.914 -0.537 0.000 2.448 235 V HA 0.507 4.627 4.120 0.000 0.000 0.295 235 V C -0.340 175.621 176.094 -0.221 0.000 1.025 235 V CA -0.536 61.530 62.300 -0.391 0.000 0.859 235 V CB 1.730 33.415 31.823 -0.230 0.000 0.988 235 V HN 0.638 nan 8.190 nan 0.000 0.431 236 L N 3.799 124.861 121.223 -0.268 0.000 2.287 236 L HA 0.617 4.957 4.340 0.000 0.000 0.287 236 L C 0.046 176.869 176.870 -0.079 0.000 1.022 236 L CA -0.099 54.598 54.840 -0.238 0.000 0.814 236 L CB 1.689 43.414 42.059 -0.556 0.000 1.217 236 L HN 0.561 nan 8.230 nan 0.000 0.420 237 S N 0.579 116.363 115.700 0.139 0.000 2.473 237 S HA 0.341 4.811 4.470 0.000 0.000 0.307 237 S C -0.828 173.924 174.600 0.253 0.000 1.094 237 S CA -0.501 57.851 58.200 0.254 0.000 1.070 237 S CB 1.116 64.526 63.200 0.350 0.000 1.019 237 S HN 0.569 nan 8.310 nan 0.000 0.480 238 H N 2.201 121.327 119.070 0.093 0.000 2.683 238 H HA 0.343 4.899 4.556 0.000 0.000 0.270 238 H C -0.568 174.739 175.328 -0.034 0.000 1.201 238 H CA -0.324 55.747 56.048 0.039 0.000 1.277 238 H CB 0.103 29.849 29.762 -0.026 0.000 1.400 238 H HN 0.523 nan 8.280 nan 0.000 0.504 239 E N 3.936 124.026 120.200 -0.183 0.000 2.167 239 E HA 0.294 4.644 4.350 0.000 0.000 0.284 239 E C -0.704 175.770 176.600 -0.210 0.000 1.016 239 E CA -0.856 55.465 56.400 -0.131 0.000 0.817 239 E CB 2.161 31.861 29.700 0.000 0.000 1.080 239 E HN 0.259 nan 8.360 nan 0.000 0.397 240 V N 5.741 125.553 119.914 -0.170 0.000 2.304 240 V HA 0.214 4.334 4.120 0.000 0.000 0.278 240 V C -2.249 173.798 176.094 -0.079 0.000 1.018 240 V CA -2.140 60.065 62.300 -0.158 0.000 0.814 240 V CB 0.980 32.703 31.823 -0.166 0.000 1.021 240 V HN 0.571 nan 8.190 nan 0.000 0.440 241 P HA 0.163 nan 4.420 nan 0.000 0.262 241 P C 1.088 178.383 177.300 -0.009 0.000 1.182 241 P CA 1.376 64.473 63.100 -0.006 0.000 0.761 241 P CB 0.575 32.269 31.700 -0.010 0.000 0.795 242 G N 2.020 110.833 108.800 0.023 0.000 2.168 242 G HA2 -0.262 3.698 3.960 0.000 0.000 0.263 242 G HA3 -0.262 3.698 3.960 0.000 0.000 0.263 242 G C 0.368 175.263 174.900 -0.008 0.000 0.977 242 G CA 0.314 45.425 45.100 0.018 0.000 0.659 242 G HN 0.800 nan 8.290 nan 0.000 0.533 243 S N -0.279 115.383 115.700 -0.062 0.000 2.572 243 S HA 0.480 4.950 4.470 0.000 0.000 0.279 243 S C 1.687 176.210 174.600 -0.128 0.000 1.341 243 S CA 0.947 59.049 58.200 -0.163 0.000 1.043 243 S CB 1.455 64.471 63.200 -0.306 0.000 0.887 243 S HN 1.313 nan 8.310 nan 0.000 0.516 244 T N -1.070 113.414 114.554 -0.116 0.000 2.942 244 T HA 0.073 4.423 4.350 0.000 0.000 0.265 244 T C 0.334 175.018 174.700 -0.027 0.000 1.062 244 T CA 0.439 62.522 62.100 -0.028 0.000 1.139 244 T CB -0.331 68.532 68.868 -0.009 0.000 0.883 244 T HN 0.646 nan 8.240 nan 0.000 0.468 245 E N 1.381 121.466 120.200 -0.192 0.000 2.222 245 E HA 0.455 4.805 4.350 0.000 0.000 0.272 245 E C -1.211 175.176 176.600 -0.356 0.000 0.982 245 E CA -0.537 55.774 56.400 -0.149 0.000 0.842 245 E CB 1.204 30.779 29.700 -0.209 0.000 1.144 245 E HN 0.545 nan 8.360 nan 0.000 0.397 246 H N 0.406 119.513 119.070 0.063 0.000 3.108 246 H HA 0.429 4.984 4.556 -0.000 0.000 0.301 246 H C -0.713 174.730 175.328 0.192 0.000 1.139 246 H CA -0.161 55.964 56.048 0.129 0.000 1.552 246 H CB 0.446 30.282 29.762 0.123 0.000 1.663 246 H HN 0.198 nan 8.280 nan 0.000 0.517 247 I N 2.056 122.800 120.570 0.291 0.000 2.404 247 I HA 0.646 4.816 4.170 0.000 0.000 0.293 247 I C -0.095 176.249 176.117 0.379 0.000 0.992 247 I CA -0.838 60.661 61.300 0.331 0.000 1.149 247 I CB 1.728 39.947 38.000 0.366 0.000 1.315 247 I HN 0.553 nan 8.210 nan 0.000 0.446 248 A N 7.456 130.496 122.820 0.367 0.000 2.330 248 A HA 0.832 5.152 4.320 0.000 0.000 0.327 248 A C -0.817 176.957 177.584 0.315 0.000 1.155 248 A CA -0.518 51.724 52.037 0.342 0.000 0.803 248 A CB 0.860 20.029 19.000 0.283 0.000 1.208 248 A HN 0.707 nan 8.150 nan 0.000 0.477 249 L N 3.378 124.717 121.223 0.194 0.000 2.301 249 L HA 0.409 4.749 4.340 0.000 0.000 0.278 249 L C -0.857 176.065 176.870 0.086 0.000 1.022 249 L CA -0.682 54.201 54.840 0.072 0.000 0.854 249 L CB 1.272 43.245 42.059 -0.143 0.000 1.226 249 L HN 0.418 nan 8.230 nan 0.000 0.429 250 V N 2.038 122.055 119.914 0.173 0.000 2.394 250 V HA 0.676 4.796 4.120 0.000 0.000 0.282 250 V C 0.647 176.841 176.094 0.167 0.000 1.031 250 V CA -0.432 61.982 62.300 0.191 0.000 0.881 250 V CB 1.431 33.419 31.823 0.275 0.000 0.982 250 V HN 0.798 nan 8.190 nan 0.000 0.451 251 G N 3.061 111.932 108.800 0.119 0.000 2.513 251 G HA2 0.519 4.480 3.960 0.000 0.000 0.317 251 G HA3 0.519 4.480 3.960 0.000 0.000 0.317 251 G C -0.788 174.180 174.900 0.114 0.000 1.277 251 G CA -0.801 44.361 45.100 0.104 0.000 0.955 251 G HN 0.665 nan 8.290 nan 0.000 0.484 252 K N 1.363 121.836 120.400 0.121 0.000 2.338 252 K HA 0.373 4.693 4.320 0.000 0.000 0.290 252 K C 0.624 177.264 176.600 0.068 0.000 1.069 252 K CA -0.255 56.095 56.287 0.105 0.000 0.941 252 K CB 0.381 32.949 32.500 0.113 0.000 1.023 252 K HN 0.449 nan 8.250 nan 0.000 0.477 253 G N 3.760 112.594 108.800 0.056 0.000 4.699 253 G HA2 0.194 4.154 3.960 0.000 0.000 0.308 253 G HA3 0.194 4.154 3.960 0.000 0.000 0.308 253 G C -0.537 174.379 174.900 0.027 0.000 1.399 253 G CA -0.462 44.657 45.100 0.031 0.000 1.221 253 G HN 0.453 nan 8.290 nan 0.000 0.596 254 V N 2.567 122.496 119.914 0.025 0.000 2.370 254 V HA -0.014 4.107 4.120 0.000 0.000 0.257 254 V C 1.829 177.933 176.094 0.016 0.000 1.064 254 V CA 0.047 62.358 62.300 0.018 0.000 0.975 254 V CB 0.753 32.580 31.823 0.007 0.000 1.067 254 V HN 0.455 nan 8.190 nan 0.000 0.485 255 V N 2.906 122.842 119.914 0.037 0.000 2.626 255 V HA -0.011 4.109 4.120 0.000 0.000 0.252 255 V C 0.419 176.592 176.094 0.131 0.000 1.067 255 V CA 1.167 63.500 62.300 0.056 0.000 1.081 255 V CB -0.770 31.082 31.823 0.047 0.000 0.686 255 V HN 0.645 nan 8.190 nan 0.000 0.468 256 Y N -0.357 119.934 120.300 -0.014 0.000 2.482 256 Y HA 0.601 5.151 4.550 0.000 0.000 0.334 256 Y C -1.657 174.240 175.900 -0.006 0.000 1.091 256 Y CA -1.381 56.712 58.100 -0.011 0.000 1.027 256 Y CB 1.974 40.426 38.460 -0.014 0.000 1.306 256 Y HN 0.104 nan 8.280 nan 0.000 0.446 257 D N 2.564 122.709 120.400 -0.425 0.000 2.461 257 D HA 0.185 4.825 4.640 0.000 0.000 0.240 257 D C 0.666 176.863 176.300 -0.171 0.000 1.094 257 D CA -0.009 53.878 54.000 -0.189 0.000 0.868 257 D CB 1.313 42.008 40.800 -0.176 0.000 1.062 257 D HN 0.672 nan 8.370 nan 0.000 0.530 258 T N 0.403 115.024 114.554 0.112 0.000 3.118 258 T HA 0.222 4.572 4.350 0.000 0.000 0.260 258 T C 1.526 176.258 174.700 0.053 0.000 1.139 258 T CA 0.738 62.930 62.100 0.154 0.000 1.085 258 T CB 0.099 69.074 68.868 0.177 0.000 0.934 258 T HN 0.552 nan 8.240 nan 0.000 0.518 259 G N 0.566 109.376 108.800 0.017 0.000 2.258 259 G HA2 0.183 4.144 3.960 0.000 0.000 0.233 259 G HA3 0.183 4.144 3.960 0.000 0.000 0.233 259 G C 1.056 175.965 174.900 0.015 0.000 1.006 259 G CA 0.268 45.373 45.100 0.007 0.000 0.620 259 G HN 1.830 nan 8.290 nan 0.000 0.511 260 G N -0.510 108.307 108.800 0.028 0.000 2.584 260 G HA2 -0.021 3.939 3.960 0.000 0.000 0.229 260 G HA3 -0.021 3.939 3.960 0.000 0.000 0.229 260 G C 0.685 175.595 174.900 0.018 0.000 1.320 260 G CA 0.105 45.219 45.100 0.022 0.000 0.891 260 G HN 1.074 nan 8.290 nan 0.000 0.573 261 L N 0.655 121.886 121.223 0.012 0.000 2.127 261 L HA -0.039 4.301 4.340 0.000 0.000 0.211 261 L C 2.129 179.003 176.870 0.007 0.000 1.089 261 L CA 2.212 57.057 54.840 0.009 0.000 0.757 261 L CB -1.060 41.003 42.059 0.006 0.000 0.899 261 L HN 0.681 nan 8.230 nan 0.000 0.434 262 Q N 0.281 120.084 119.800 0.005 0.000 2.837 262 Q HA 0.158 4.499 4.340 0.000 0.000 0.235 262 Q C 0.101 176.105 176.000 0.006 0.000 1.348 262 Q CA -0.188 55.616 55.803 0.003 0.000 0.990 262 Q CB 0.254 28.991 28.738 -0.002 0.000 1.570 262 Q HN 0.304 nan 8.270 nan 0.000 0.575 263 I N 1.310 121.886 120.570 0.010 0.000 2.696 263 I HA -0.003 4.168 4.170 0.000 0.000 0.284 263 I C 0.233 176.358 176.117 0.014 0.000 1.129 263 I CA -0.105 61.205 61.300 0.017 0.000 1.410 263 I CB 0.584 38.597 38.000 0.022 0.000 1.399 263 I HN 0.341 nan 8.210 nan 0.000 0.579 264 K N 4.108 124.518 120.400 0.018 0.000 2.230 264 K HA 0.131 4.451 4.320 0.000 0.000 0.253 264 K C 0.241 176.852 176.600 0.019 0.000 1.008 264 K CA -0.142 56.153 56.287 0.013 0.000 0.910 264 K CB 0.387 32.891 32.500 0.007 0.000 0.994 264 K HN 0.709 nan 8.250 nan 0.000 0.495 265 T N -1.852 112.711 114.554 0.015 0.000 2.754 265 T HA 0.077 4.427 4.350 0.000 0.000 0.286 265 T C 1.240 175.955 174.700 0.025 0.000 0.997 265 T CA -0.563 61.547 62.100 0.017 0.000 0.982 265 T CB 0.969 69.845 68.868 0.013 0.000 1.027 265 T HN 0.632 nan 8.240 nan 0.000 0.529 266 K N -0.036 120.379 120.400 0.024 0.000 2.063 266 K HA -0.155 4.165 4.320 0.000 0.000 0.208 266 K C 2.139 178.757 176.600 0.031 0.000 1.048 266 K CA 2.001 58.305 56.287 0.028 0.000 0.928 266 K CB -0.700 31.814 32.500 0.023 0.000 0.713 266 K HN 0.854 nan 8.250 nan 0.000 0.442 267 T N -3.848 110.722 114.554 0.026 0.000 3.057 267 T HA 0.136 4.487 4.350 0.000 0.000 0.254 267 T C 1.821 176.536 174.700 0.025 0.000 1.094 267 T CA 0.382 62.498 62.100 0.026 0.000 1.088 267 T CB 0.496 69.379 68.868 0.024 0.000 0.934 267 T HN 0.251 nan 8.240 nan 0.000 0.497 268 G N 0.864 109.677 108.800 0.021 0.000 2.551 268 G HA2 0.090 4.050 3.960 0.000 0.000 0.216 268 G HA3 0.090 4.050 3.960 0.000 0.000 0.216 268 G C 1.426 176.328 174.900 0.004 0.000 1.137 268 G CA 0.288 45.395 45.100 0.012 0.000 0.798 268 G HN 0.469 nan 8.290 nan 0.000 0.536 269 M N 0.312 119.925 119.600 0.022 0.000 2.287 269 M HA 0.187 4.667 4.480 0.000 0.000 0.266 269 M C -1.600 174.727 176.300 0.045 0.000 1.079 269 M CA -0.036 55.282 55.300 0.030 0.000 1.146 269 M CB -0.088 32.567 32.600 0.092 0.000 1.374 269 M HN -0.064 nan 8.290 nan 0.000 0.435 270 P HA 0.057 nan 4.420 nan 0.000 0.267 270 P C -0.523 176.792 177.300 0.025 0.000 1.200 270 P CA 0.700 63.844 63.100 0.073 0.000 0.772 270 P CB 0.370 32.106 31.700 0.059 0.000 0.855 271 N N -0.355 118.364 118.700 0.032 0.000 2.980 271 N HA -0.139 4.601 4.740 0.000 0.000 0.213 271 N C 0.593 176.053 175.510 -0.082 0.000 0.892 271 N CA 0.937 53.983 53.050 -0.006 0.000 1.025 271 N CB -1.606 36.876 38.487 -0.009 0.000 1.030 271 N HN 0.377 nan 8.380 nan 0.000 0.585 272 M N 1.306 120.780 119.600 -0.210 0.000 2.659 272 M HA 0.028 4.508 4.480 0.000 0.000 0.243 272 M C 1.962 177.932 176.300 -0.549 0.000 1.111 272 M CA 0.880 55.893 55.300 -0.479 0.000 1.070 272 M CB -0.727 31.424 32.600 -0.747 0.000 1.525 272 M HN 0.379 nan 8.290 nan 0.000 0.517 273 K N 0.376 120.673 120.400 -0.173 0.000 2.281 273 K HA -0.143 4.178 4.320 0.000 0.000 0.203 273 K C 1.354 177.935 176.600 -0.031 0.000 1.046 273 K CA 1.145 57.462 56.287 0.051 0.000 0.938 273 K CB -0.275 32.299 32.500 0.123 0.000 0.737 273 K HN 0.320 nan 8.250 nan 0.000 0.458 274 R N 0.554 121.015 120.500 -0.064 0.000 2.310 274 R HA 0.003 4.343 4.340 0.000 0.000 0.202 274 R C 0.695 176.968 176.300 -0.045 0.000 0.933 274 R CA 0.478 56.552 56.100 -0.043 0.000 1.054 274 R CB -0.000 30.281 30.300 -0.031 0.000 0.985 274 R HN 0.215 nan 8.270 nan 0.000 0.489 275 D N 1.013 121.369 120.400 -0.073 0.000 2.378 275 D HA -0.064 4.576 4.640 0.000 0.000 0.227 275 D C 0.775 177.065 176.300 -0.016 0.000 1.012 275 D CA 0.561 54.528 54.000 -0.055 0.000 0.905 275 D CB 0.377 41.120 40.800 -0.096 0.000 0.895 275 D HN 0.117 nan 8.370 nan 0.000 0.532 276 M N -3.137 116.458 119.600 -0.009 0.000 2.404 276 M HA 0.441 4.921 4.480 0.000 0.000 0.271 276 M C 1.704 178.013 176.300 0.016 0.000 1.128 276 M CA -0.292 55.014 55.300 0.009 0.000 0.982 276 M CB -0.138 32.464 32.600 0.005 0.000 1.445 276 M HN -0.173 nan 8.290 nan 0.000 0.495 277 G N 0.995 109.804 108.800 0.015 0.000 2.450 277 G HA2 -0.055 3.906 3.960 0.000 0.000 0.220 277 G HA3 -0.055 3.906 3.960 0.000 0.000 0.220 277 G C 1.401 176.335 174.900 0.056 0.000 1.130 277 G CA 0.762 45.880 45.100 0.030 0.000 0.760 277 G HN 0.621 nan 8.290 nan 0.000 0.557 278 G N 1.117 109.954 108.800 0.061 0.000 2.421 278 G HA2 0.037 3.998 3.960 0.000 0.000 0.216 278 G HA3 0.037 3.998 3.960 0.000 0.000 0.216 278 G C 2.063 177.006 174.900 0.072 0.000 1.171 278 G CA 1.531 46.684 45.100 0.089 0.000 0.775 278 G HN 0.617 nan 8.290 nan 0.000 0.543 279 A N 1.174 124.024 122.820 0.050 0.000 1.902 279 A HA 0.260 4.580 4.320 0.000 0.000 0.217 279 A C 2.829 180.419 177.584 0.010 0.000 1.181 279 A CA 2.321 54.372 52.037 0.022 0.000 0.623 279 A CB -0.842 18.165 19.000 0.011 0.000 0.818 279 A HN 0.808 nan 8.150 nan 0.000 0.443 280 A N -0.493 122.339 122.820 0.019 0.000 1.877 280 A HA 0.094 4.414 4.320 0.000 0.000 0.216 280 A C 2.421 180.024 177.584 0.033 0.000 1.186 280 A CA 2.023 54.071 52.037 0.019 0.000 0.620 280 A CB -1.398 17.615 19.000 0.021 0.000 0.822 280 A HN 0.743 nan 8.150 nan 0.000 0.443 281 G N -1.221 107.616 108.800 0.060 0.000 2.408 281 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 281 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 281 G C 1.481 176.412 174.900 0.052 0.000 1.150 281 G CA 1.218 46.370 45.100 0.088 0.000 0.776 281 G HN 0.320 nan 8.290 nan 0.000 0.542 282 M N 0.041 119.648 119.600 0.012 0.000 2.132 282 M HA 0.088 4.568 4.480 0.000 0.000 0.263 282 M C 2.450 178.720 176.300 -0.050 0.000 1.065 282 M CA 0.689 55.942 55.300 -0.077 0.000 1.122 282 M CB -1.295 31.256 32.600 -0.081 0.000 1.365 282 M HN 0.277 nan 8.290 nan 0.000 0.411 283 L N 1.031 122.233 121.223 -0.034 0.000 2.012 283 L HA -0.177 4.163 4.340 0.000 0.000 0.210 283 L C 2.245 179.140 176.870 0.042 0.000 1.073 283 L CA 1.971 56.795 54.840 -0.026 0.000 0.748 283 L CB -0.659 41.378 42.059 -0.036 0.000 0.891 283 L HN 0.248 nan 8.230 nan 0.000 0.431 284 E N -0.261 119.958 120.200 0.032 0.000 2.216 284 E HA -0.034 4.316 4.350 0.000 0.000 0.192 284 E C 2.197 178.820 176.600 0.038 0.000 0.988 284 E CA 0.986 57.408 56.400 0.037 0.000 0.834 284 E CB -0.373 29.343 29.700 0.028 0.000 0.772 284 E HN 0.630 nan 8.360 nan 0.000 0.479 285 A N 0.962 123.802 122.820 0.034 0.000 1.877 285 A HA -0.226 4.095 4.320 0.000 0.000 0.216 285 A C 2.151 179.727 177.584 -0.013 0.000 1.186 285 A CA 1.491 53.543 52.037 0.025 0.000 0.620 285 A CB -0.936 18.063 19.000 -0.001 0.000 0.822 285 A HN 0.340 nan 8.150 nan 0.000 0.443 286 Y N 0.753 120.957 120.300 -0.159 0.000 2.128 286 Y HA -0.226 4.325 4.550 0.001 0.000 0.284 286 Y C 2.929 178.733 175.900 -0.160 0.000 1.154 286 Y CA 2.044 60.021 58.100 -0.206 0.000 1.149 286 Y CB -0.483 37.874 38.460 -0.172 0.000 0.976 286 Y HN 0.329 nan 8.280 nan 0.000 0.505 287 S N -0.029 115.713 115.700 0.070 0.000 2.353 287 S HA -0.273 4.197 4.470 0.000 0.000 0.222 287 S C 2.267 176.840 174.600 -0.046 0.000 1.035 287 S CA 1.671 59.873 58.200 0.003 0.000 1.025 287 S CB -0.960 62.273 63.200 0.055 0.000 0.902 287 S HN 0.657 nan 8.310 nan 0.000 0.440 288 A N 1.145 123.970 122.820 0.008 0.000 1.902 288 A HA 0.047 4.367 4.320 0.000 0.000 0.217 288 A C 2.270 179.957 177.584 0.172 0.000 1.181 288 A CA 1.524 53.626 52.037 0.108 0.000 0.623 288 A CB -0.782 18.284 19.000 0.110 0.000 0.818 288 A HN 0.585 nan 8.150 nan 0.000 0.443 289 L N -0.747 120.469 121.223 -0.012 0.000 2.027 289 L HA -0.123 4.217 4.340 0.000 0.000 0.206 289 L C 2.430 179.214 176.870 -0.143 0.000 1.074 289 L CA 0.947 55.743 54.840 -0.074 0.000 0.745 289 L CB -0.435 41.372 42.059 -0.420 0.000 0.898 289 L HN 0.229 nan 8.230 nan 0.000 0.433 290 V N -0.314 119.355 119.914 -0.408 0.000 2.809 290 V HA -0.212 3.908 4.120 0.000 0.000 0.256 290 V C 2.267 178.221 176.094 -0.234 0.000 1.080 290 V CA 1.366 63.358 62.300 -0.513 0.000 1.102 290 V CB -0.513 30.808 31.823 -0.836 0.000 0.705 290 V HN 0.387 nan 8.190 nan 0.000 0.475 291 K N -0.758 119.558 120.400 -0.140 0.000 2.362 291 K HA -0.064 4.256 4.320 0.000 0.000 0.200 291 K C 0.754 177.113 176.600 -0.402 0.000 1.046 291 K CA 0.759 56.923 56.287 -0.205 0.000 0.952 291 K CB -0.048 32.362 32.500 -0.149 0.000 0.753 291 K HN 0.574 nan 8.250 nan 0.000 0.466 292 H N -0.515 118.576 119.070 0.033 0.000 2.591 292 H HA 0.133 4.689 4.556 -0.000 0.000 0.241 292 H C 0.262 175.627 175.328 0.062 0.000 1.292 292 H CA 0.147 56.233 56.048 0.064 0.000 1.022 292 H CB 0.751 30.574 29.762 0.101 0.000 1.875 292 H HN 0.322 nan 8.280 nan 0.000 0.570 293 G N 1.513 110.367 108.800 0.090 0.000 2.272 293 G HA2 -0.307 3.653 3.960 0.000 0.000 0.280 293 G HA3 -0.307 3.653 3.960 0.000 0.000 0.280 293 G C -0.088 174.898 174.900 0.143 0.000 1.067 293 G CA -0.187 44.974 45.100 0.101 0.000 0.902 293 G HN 0.435 nan 8.290 nan 0.000 0.500 294 F N 1.879 121.825 119.950 -0.007 0.000 2.541 294 F HA 0.391 4.919 4.527 0.002 0.000 0.378 294 F C 1.657 177.536 175.800 0.131 0.000 1.068 294 F CA 0.620 58.626 58.000 0.009 0.000 1.199 294 F CB 0.920 39.808 39.000 -0.186 0.000 1.091 294 F HN 0.292 nan 8.300 nan 0.000 0.555 295 S N 3.330 118.810 115.700 -0.367 0.000 2.548 295 S HA 0.164 4.634 4.470 0.000 0.000 0.215 295 S C 0.377 174.802 174.600 -0.292 0.000 0.976 295 S CA -0.253 57.820 58.200 -0.212 0.000 0.908 295 S CB -0.084 63.017 63.200 -0.165 0.000 0.781 295 S HN 0.628 nan 8.310 nan 0.000 0.519 296 Q N 1.181 120.676 119.800 -0.509 0.000 2.306 296 Q HA 0.458 4.799 4.340 0.000 0.000 0.269 296 Q C -0.702 175.300 176.000 0.004 0.000 1.053 296 Q CA -0.363 55.217 55.803 -0.371 0.000 0.879 296 Q CB 0.947 29.271 28.738 -0.690 0.000 1.344 296 Q HN 0.127 nan 8.270 nan 0.000 0.464 297 T N 1.643 116.109 114.554 -0.147 0.000 2.884 297 T HA 0.401 4.752 4.350 0.000 0.000 0.298 297 T C -0.436 174.276 174.700 0.019 0.000 0.998 297 T CA -0.104 61.942 62.100 -0.089 0.000 1.124 297 T CB 0.056 68.810 68.868 -0.190 0.000 0.931 297 T HN 0.271 nan 8.240 nan 0.000 0.531 298 L N 4.268 125.473 121.223 -0.030 0.000 2.455 298 L HA 0.472 4.812 4.340 0.000 0.000 0.264 298 L C -1.295 175.515 176.870 -0.099 0.000 0.968 298 L CA -0.449 54.393 54.840 0.005 0.000 0.827 298 L CB 1.762 43.768 42.059 -0.089 0.000 1.317 298 L HN 0.676 nan 8.230 nan 0.000 0.407 299 H N 3.470 122.693 119.070 0.255 0.000 2.679 299 H HA 0.764 5.320 4.556 0.000 0.000 0.360 299 H C -0.962 174.370 175.328 0.007 0.000 1.105 299 H CA -0.733 55.408 56.048 0.155 0.000 1.196 299 H CB 2.099 31.943 29.762 0.137 0.000 1.636 299 H HN 0.775 nan 8.280 nan 0.000 0.531 300 A N 2.111 124.805 122.820 -0.210 0.000 2.276 300 A HA 0.500 4.820 4.320 0.000 0.000 0.316 300 A C -0.333 177.112 177.584 -0.232 0.000 1.229 300 A CA -0.471 51.390 52.037 -0.293 0.000 0.851 300 A CB 0.184 18.801 19.000 -0.638 0.000 1.165 300 A HN 0.724 nan 8.150 nan 0.000 0.513 301 C N 3.705 122.926 119.300 -0.132 0.000 2.316 301 C HA 0.566 5.026 4.460 0.000 0.000 0.324 301 C C -0.141 174.751 174.990 -0.163 0.000 1.226 301 C CA -0.562 58.320 59.018 -0.226 0.000 1.450 301 C CB -0.631 27.143 27.740 0.057 0.000 2.123 301 C HN 0.745 nan 8.230 nan 0.000 0.454 302 L N 2.564 123.598 121.223 -0.315 0.000 2.305 302 L HA 0.446 4.786 4.340 0.000 0.000 0.284 302 L C -0.454 176.400 176.870 -0.027 0.000 1.013 302 L CA -0.158 54.604 54.840 -0.131 0.000 0.819 302 L CB 1.010 42.977 42.059 -0.154 0.000 1.227 302 L HN 0.633 nan 8.230 nan 0.000 0.417 303 C N 5.316 124.688 119.300 0.121 0.000 2.223 303 C HA 0.531 4.992 4.460 0.000 0.000 0.324 303 C C 0.400 175.441 174.990 0.085 0.000 1.196 303 C CA -0.607 58.526 59.018 0.192 0.000 1.628 303 C CB -0.751 27.115 27.740 0.209 0.000 2.229 303 C HN 0.556 nan 8.230 nan 0.000 0.486 304 I N 4.878 125.478 120.570 0.050 0.000 2.390 304 I HA 0.553 4.724 4.170 0.000 0.000 0.283 304 I C -0.100 176.022 176.117 0.008 0.000 1.016 304 I CA -0.101 61.208 61.300 0.014 0.000 1.151 304 I CB 0.861 38.853 38.000 -0.014 0.000 1.293 304 I HN 0.536 nan 8.210 nan 0.000 0.458 305 V N 1.941 121.862 119.914 0.011 0.000 3.114 305 V HA 0.631 4.751 4.120 0.000 0.000 0.308 305 V C -0.999 175.103 176.094 0.012 0.000 1.168 305 V CA -0.733 61.567 62.300 -0.000 0.000 1.015 305 V CB 2.136 33.958 31.823 -0.002 0.000 1.050 305 V HN 0.746 nan 8.190 nan 0.000 0.433 306 E N 1.928 122.133 120.200 0.008 0.000 2.187 306 E HA 0.461 4.812 4.350 0.000 0.000 0.268 306 E C -1.139 175.479 176.600 0.030 0.000 0.896 306 E CA -0.728 55.696 56.400 0.040 0.000 0.766 306 E CB 1.641 31.368 29.700 0.045 0.000 1.142 306 E HN 0.825 nan 8.360 nan 0.000 0.408 307 N N 4.074 122.807 118.700 0.055 0.000 2.558 307 N HA 0.204 4.944 4.740 0.000 0.000 0.233 307 N C -1.325 174.225 175.510 0.066 0.000 1.038 307 N CA -0.167 52.907 53.050 0.040 0.000 0.934 307 N CB 0.361 38.865 38.487 0.028 0.000 1.175 307 N HN 0.481 nan 8.380 nan 0.000 0.512 308 N N 1.561 120.285 118.700 0.040 0.000 3.167 308 N HA 0.501 5.241 4.740 0.000 0.000 0.323 308 N C -1.648 173.874 175.510 0.021 0.000 1.478 308 N CA -0.423 52.653 53.050 0.043 0.000 0.753 308 N CB 1.607 40.110 38.487 0.027 0.000 1.721 308 N HN 0.026 nan 8.380 nan 0.000 0.618 309 V N 1.172 121.095 119.914 0.016 0.000 2.407 309 V HA 0.593 4.713 4.120 0.000 0.000 0.291 309 V C -0.298 175.798 176.094 0.003 0.000 1.018 309 V CA -0.355 61.952 62.300 0.011 0.000 0.842 309 V CB 0.736 32.569 31.823 0.016 0.000 0.996 309 V HN 0.831 nan 8.190 nan 0.000 0.426 310 S N 4.737 120.438 115.700 0.002 0.000 2.636 310 S HA 0.585 5.055 4.470 0.000 0.000 0.268 310 S C -2.736 171.866 174.600 0.004 0.000 1.159 310 S CA -1.033 57.167 58.200 0.001 0.000 0.815 310 S CB 1.856 65.054 63.200 -0.003 0.000 1.130 310 S HN 0.315 nan 8.310 nan 0.000 0.471 311 P HA 0.099 nan 4.420 nan 0.000 0.225 311 P C 1.200 178.508 177.300 0.013 0.000 1.148 311 P CA 0.816 63.921 63.100 0.008 0.000 0.779 311 P CB -0.330 31.375 31.700 0.008 0.000 0.780 312 I N -5.560 115.018 120.570 0.013 0.000 3.883 312 I HA 0.356 4.526 4.170 0.000 0.000 0.326 312 I C 0.807 176.936 176.117 0.021 0.000 1.283 312 I CA -0.515 60.798 61.300 0.022 0.000 1.161 312 I CB -0.375 37.640 38.000 0.026 0.000 1.012 312 I HN -0.267 nan 8.210 nan 0.000 0.421 313 A N 1.737 124.562 122.820 0.010 0.000 2.406 313 A HA 0.236 4.556 4.320 0.000 0.000 0.243 313 A C 0.198 177.792 177.584 0.017 0.000 1.082 313 A CA -0.306 51.735 52.037 0.007 0.000 0.786 313 A CB -0.052 18.950 19.000 0.003 0.000 1.029 313 A HN 0.464 nan 8.150 nan 0.000 0.495 314 N N 0.889 119.602 118.700 0.021 0.000 2.294 314 N HA 0.052 4.792 4.740 0.000 0.000 0.248 314 N C -0.381 175.132 175.510 0.005 0.000 1.242 314 N CA 0.921 53.980 53.050 0.015 0.000 0.848 314 N CB 0.114 38.612 38.487 0.019 0.000 1.084 314 N HN 0.515 nan 8.380 nan 0.000 0.457 315 K N 2.141 122.540 120.400 -0.002 0.000 2.422 315 K HA 0.420 4.740 4.320 0.000 0.000 0.251 315 K C -2.561 174.033 176.600 -0.009 0.000 0.933 315 K CA -1.671 54.613 56.287 -0.004 0.000 0.798 315 K CB 2.309 34.806 32.500 -0.006 0.000 1.238 315 K HN 0.323 nan 8.250 nan 0.000 0.428 316 P HA 0.046 nan 4.420 nan 0.000 0.268 316 P C -0.659 176.632 177.300 -0.014 0.000 1.204 316 P CA 0.505 63.599 63.100 -0.011 0.000 0.768 316 P CB 0.681 32.375 31.700 -0.010 0.000 0.842 317 D N -1.029 119.360 120.400 -0.017 0.000 1.762 317 D HA -0.105 4.536 4.640 0.000 0.000 0.198 317 D C -0.295 175.989 176.300 -0.026 0.000 1.111 317 D CA 0.836 54.824 54.000 -0.020 0.000 1.150 317 D CB -1.662 39.127 40.800 -0.018 0.000 1.326 317 D HN 0.387 nan 8.370 nan 0.000 0.637 318 D N 0.844 121.226 120.400 -0.029 0.000 2.472 318 D HA 0.245 4.885 4.640 0.000 0.000 0.237 318 D C 0.592 176.861 176.300 -0.052 0.000 1.141 318 D CA 0.606 54.578 54.000 -0.046 0.000 0.875 318 D CB 0.453 41.219 40.800 -0.056 0.000 1.192 318 D HN 0.285 nan 8.370 nan 0.000 0.450 319 I N 3.239 123.771 120.570 -0.064 0.000 2.406 319 I HA 0.348 4.518 4.170 0.000 0.000 0.290 319 I C 0.219 176.279 176.117 -0.095 0.000 0.999 319 I CA -0.827 60.437 61.300 -0.060 0.000 1.124 319 I CB 1.139 39.113 38.000 -0.043 0.000 1.289 319 I HN 0.220 nan 8.210 nan 0.000 0.441 320 I N 2.529 123.045 120.570 -0.091 0.000 2.797 320 I HA 0.592 4.762 4.170 0.000 0.000 0.307 320 I C -0.722 175.364 176.117 -0.051 0.000 1.033 320 I CA -0.959 60.271 61.300 -0.117 0.000 1.071 320 I CB 2.013 39.926 38.000 -0.146 0.000 1.255 320 I HN 0.469 nan 8.210 nan 0.000 0.445 321 K N 4.576 124.956 120.400 -0.033 0.000 2.213 321 K HA 0.464 4.784 4.320 0.000 0.000 0.270 321 K C -0.609 175.960 176.600 -0.051 0.000 1.002 321 K CA -0.752 55.511 56.287 -0.039 0.000 0.868 321 K CB 0.994 33.469 32.500 -0.042 0.000 1.093 321 K HN 0.577 nan 8.250 nan 0.000 0.454 322 M N 3.940 123.475 119.600 -0.109 0.000 2.197 322 M HA 0.065 4.545 4.480 0.000 0.000 0.305 322 M C 1.284 177.415 176.300 -0.280 0.000 1.162 322 M CA -0.362 54.817 55.300 -0.202 0.000 1.099 322 M CB 0.036 32.423 32.600 -0.355 0.000 1.430 322 M HN 0.689 nan 8.290 nan 0.000 0.481 323 L N 1.760 122.768 121.223 -0.358 0.000 2.129 323 L HA -0.199 4.141 4.340 0.000 0.000 0.212 323 L C 2.360 178.787 176.870 -0.738 0.000 1.087 323 L CA 2.261 56.818 54.840 -0.471 0.000 0.757 323 L CB -0.778 40.984 42.059 -0.495 0.000 0.896 323 L HN 0.932 nan 8.230 nan 0.000 0.434 324 S N -1.324 113.758 115.700 -1.029 0.000 2.474 324 S HA 0.095 4.565 4.470 0.000 0.000 0.235 324 S C 1.751 175.934 174.600 -0.696 0.000 0.997 324 S CA 0.701 57.967 58.200 -1.557 0.000 0.949 324 S CB -0.564 62.116 63.200 -0.867 0.000 0.766 324 S HN 0.835 nan 8.310 nan 0.000 0.517 325 G N 0.712 109.266 108.800 -0.409 0.000 2.217 325 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 325 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 325 G C 0.053 174.869 174.900 -0.140 0.000 0.990 325 G CA 0.237 45.206 45.100 -0.219 0.000 0.627 325 G HN 0.609 nan 8.290 nan 0.000 0.522 326 K N 1.559 121.888 120.400 -0.118 0.000 2.202 326 K HA 0.510 4.830 4.320 0.000 0.000 0.264 326 K C 0.763 177.372 176.600 0.016 0.000 1.010 326 K CA 0.459 56.725 56.287 -0.035 0.000 0.940 326 K CB 0.665 33.144 32.500 -0.035 0.000 0.983 326 K HN 0.344 nan 8.250 nan 0.000 0.475 327 T N -1.765 112.798 114.554 0.015 0.000 2.875 327 T HA 0.478 4.828 4.350 0.000 0.000 0.284 327 T C -0.229 174.502 174.700 0.051 0.000 0.995 327 T CA -0.918 61.191 62.100 0.015 0.000 1.060 327 T CB 1.129 69.992 68.868 -0.008 0.000 0.967 327 T HN 0.140 nan 8.240 nan 0.000 0.476 328 V N 2.321 122.257 119.914 0.037 0.000 2.531 328 V HA 0.412 4.532 4.120 0.000 0.000 0.301 328 V C 0.002 176.102 176.094 0.010 0.000 1.034 328 V CA -0.933 61.397 62.300 0.050 0.000 0.865 328 V CB 1.625 33.490 31.823 0.071 0.000 0.995 328 V HN 1.059 nan 8.190 nan 0.000 0.424 329 E N 4.801 125.005 120.200 0.006 0.000 2.152 329 E HA 0.368 4.718 4.350 0.000 0.000 0.285 329 E C -0.730 175.867 176.600 -0.006 0.000 1.043 329 E CA -0.482 55.912 56.400 -0.010 0.000 0.839 329 E CB 0.745 30.435 29.700 -0.016 0.000 1.069 329 E HN 0.629 nan 8.360 nan 0.000 0.399 330 I N 5.673 126.236 120.570 -0.011 0.000 2.347 330 I HA 0.014 4.184 4.170 0.000 0.000 0.294 330 I C 1.002 177.113 176.117 -0.009 0.000 1.090 330 I CA -0.288 61.008 61.300 -0.006 0.000 1.314 330 I CB 0.202 38.198 38.000 -0.007 0.000 1.423 330 I HN 0.549 nan 8.210 nan 0.000 0.503 331 N N 4.346 123.041 118.700 -0.008 0.000 2.236 331 N HA 0.010 4.750 4.740 0.000 0.000 0.196 331 N C -0.071 175.433 175.510 -0.010 0.000 1.114 331 N CA 0.018 53.060 53.050 -0.012 0.000 0.859 331 N CB 0.226 38.702 38.487 -0.018 0.000 0.982 331 N HN 0.469 nan 8.380 nan 0.000 0.493 332 N N 0.526 119.223 118.700 -0.005 0.000 2.594 332 N HA 0.069 4.809 4.740 0.000 0.000 0.280 332 N C 0.383 175.895 175.510 0.002 0.000 1.156 332 N CA -0.098 52.950 53.050 -0.004 0.000 0.831 332 N CB 1.314 39.798 38.487 -0.006 0.000 1.379 332 N HN 0.092 nan 8.380 nan 0.000 0.536 333 T N -1.005 113.550 114.554 0.002 0.000 3.007 333 T HA -0.096 4.254 4.350 0.000 0.000 0.270 333 T C 1.008 175.713 174.700 0.008 0.000 1.107 333 T CA 1.021 63.125 62.100 0.007 0.000 1.118 333 T CB 0.073 68.945 68.868 0.007 0.000 0.889 333 T HN 0.278 nan 8.240 nan 0.000 0.506 334 D N 1.535 121.937 120.400 0.004 0.000 2.349 334 D HA 0.250 4.890 4.640 0.000 0.000 0.215 334 D C 1.127 177.431 176.300 0.006 0.000 1.016 334 D CA 0.159 54.160 54.000 0.002 0.000 0.870 334 D CB -0.247 40.550 40.800 -0.005 0.000 0.917 334 D HN 0.550 nan 8.370 nan 0.000 0.524 335 A N 1.134 123.961 122.820 0.012 0.000 3.258 335 A HA 0.139 4.459 4.320 0.000 0.000 0.275 335 A C 1.403 179.006 177.584 0.031 0.000 1.452 335 A CA -0.320 51.730 52.037 0.022 0.000 1.120 335 A CB -0.258 18.755 19.000 0.021 0.000 1.107 335 A HN 0.172 nan 8.150 nan 0.000 0.651 336 E N 0.118 120.335 120.200 0.029 0.000 2.276 336 E HA -0.020 4.331 4.350 0.000 0.000 0.193 336 E C 1.550 178.177 176.600 0.044 0.000 0.983 336 E CA 1.187 57.606 56.400 0.032 0.000 0.861 336 E CB -0.872 28.842 29.700 0.024 0.000 0.817 336 E HN 0.362 nan 8.360 nan 0.000 0.485 337 G N 2.846 111.678 108.800 0.052 0.000 2.440 337 G HA2 -0.347 3.614 3.960 0.000 0.000 0.218 337 G HA3 -0.347 3.614 3.960 0.000 0.000 0.218 337 G C 1.900 176.855 174.900 0.091 0.000 1.154 337 G CA 1.418 46.563 45.100 0.076 0.000 0.767 337 G HN 0.458 nan 8.290 nan 0.000 0.552 338 R N 0.164 120.714 120.500 0.085 0.000 2.115 338 R HA 0.165 4.505 4.340 0.000 0.000 0.230 338 R C 2.315 178.648 176.300 0.055 0.000 1.111 338 R CA 0.906 57.058 56.100 0.086 0.000 0.976 338 R CB -0.630 29.721 30.300 0.084 0.000 0.870 338 R HN 0.375 nan 8.270 nan 0.000 0.445 339 L N 1.746 122.990 121.223 0.036 0.000 2.027 339 L HA -0.108 4.232 4.340 0.000 0.000 0.206 339 L C 2.832 179.699 176.870 -0.005 0.000 1.074 339 L CA 1.526 56.364 54.840 -0.004 0.000 0.745 339 L CB -0.606 41.461 42.059 0.013 0.000 0.898 339 L HN 0.286 nan 8.230 nan 0.000 0.433 340 I N -2.170 118.422 120.570 0.037 0.000 2.315 340 I HA -0.241 3.930 4.170 0.000 0.000 0.248 340 I C 2.279 178.441 176.117 0.075 0.000 1.117 340 I CA 1.445 62.778 61.300 0.054 0.000 1.404 340 I CB -0.350 37.692 38.000 0.069 0.000 1.071 340 I HN 0.137 nan 8.210 nan 0.000 0.419 341 L N 1.542 122.824 121.223 0.098 0.000 2.141 341 L HA -0.047 4.293 4.340 0.000 0.000 0.209 341 L C 3.100 180.029 176.870 0.098 0.000 1.094 341 L CA 1.073 55.999 54.840 0.143 0.000 0.763 341 L CB -0.730 41.447 42.059 0.197 0.000 0.908 341 L HN 0.353 nan 8.230 nan 0.000 0.437 342 A N 0.112 122.941 122.820 0.014 0.000 1.908 342 A HA -0.253 4.068 4.320 0.000 0.000 0.218 342 A C 1.913 179.452 177.584 -0.075 0.000 1.181 342 A CA 2.159 54.145 52.037 -0.085 0.000 0.627 342 A CB -0.481 18.309 19.000 -0.350 0.000 0.818 342 A HN 0.343 nan 8.150 nan 0.000 0.445 343 D N -0.541 119.816 120.400 -0.072 0.000 2.117 343 D HA -0.034 4.606 4.640 0.000 0.000 0.198 343 D C 2.124 178.449 176.300 0.042 0.000 0.982 343 D CA 1.411 55.382 54.000 -0.048 0.000 0.828 343 D CB -0.737 40.048 40.800 -0.026 0.000 0.967 343 D HN 0.415 nan 8.370 nan 0.000 0.464 344 G N 0.921 109.773 108.800 0.087 0.000 2.418 344 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 344 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 344 G C 1.822 176.894 174.900 0.287 0.000 1.158 344 G CA 1.494 46.736 45.100 0.238 0.000 0.771 344 G HN 0.353 nan 8.290 nan 0.000 0.545 345 V N -2.101 117.935 119.914 0.203 0.000 2.453 345 V HA 0.073 4.193 4.120 0.000 0.000 0.247 345 V C 2.382 178.533 176.094 0.096 0.000 1.048 345 V CA 1.610 63.999 62.300 0.148 0.000 1.049 345 V CB -0.810 31.047 31.823 0.056 0.000 0.672 345 V HN 0.184 nan 8.190 nan 0.000 0.457 346 F N 0.804 120.735 119.950 -0.031 0.000 2.102 346 F HA -0.124 4.403 4.527 0.001 0.000 0.298 346 F C 2.339 178.122 175.800 -0.028 0.000 1.105 346 F CA 2.070 60.029 58.000 -0.067 0.000 1.239 346 F CB -0.579 38.356 39.000 -0.108 0.000 0.991 346 F HN 0.240 nan 8.300 nan 0.000 0.474 347 Y N 0.616 120.905 120.300 -0.017 0.000 2.128 347 Y HA -0.262 4.288 4.550 0.001 0.000 0.284 347 Y C 2.419 178.277 175.900 -0.069 0.000 1.154 347 Y CA 1.937 60.007 58.100 -0.050 0.000 1.149 347 Y CB -0.869 37.651 38.460 0.100 0.000 0.976 347 Y HN 0.105 nan 8.280 nan 0.000 0.505 348 A N 0.140 123.071 122.820 0.185 0.000 1.908 348 A HA -0.243 4.078 4.320 0.000 0.000 0.218 348 A C 2.288 179.800 177.584 -0.120 0.000 1.181 348 A CA 2.048 54.126 52.037 0.070 0.000 0.627 348 A CB -0.765 18.331 19.000 0.160 0.000 0.818 348 A HN 0.550 nan 8.150 nan 0.000 0.445 349 K N -0.868 119.416 120.400 -0.193 0.000 2.001 349 K HA -0.133 4.187 4.320 0.000 0.000 0.208 349 K C 1.761 178.133 176.600 -0.380 0.000 1.048 349 K CA 1.521 57.649 56.287 -0.265 0.000 0.932 349 K CB -0.094 32.225 32.500 -0.303 0.000 0.715 349 K HN 0.370 nan 8.250 nan 0.000 0.437 350 E N -0.472 119.367 120.200 -0.603 0.000 2.190 350 E HA -0.017 4.333 4.350 0.000 0.000 0.191 350 E C 1.815 178.139 176.600 -0.461 0.000 0.978 350 E CA 0.936 56.978 56.400 -0.596 0.000 0.839 350 E CB 0.415 29.552 29.700 -0.939 0.000 0.787 350 E HN 0.329 nan 8.360 nan 0.000 0.473 351 T N 1.112 115.325 114.554 -0.567 0.000 3.004 351 T HA 0.157 4.507 4.350 0.000 0.000 0.243 351 T C 1.982 176.415 174.700 -0.445 0.000 1.020 351 T CA 0.173 61.926 62.100 -0.579 0.000 1.145 351 T CB 0.099 68.338 68.868 -1.048 0.000 0.876 351 T HN 0.012 nan 8.240 nan 0.000 0.449 352 L N 0.735 121.684 121.223 -0.456 0.000 2.492 352 L HA 0.148 4.488 4.340 0.000 0.000 0.223 352 L C 0.476 177.224 176.870 -0.203 0.000 1.132 352 L CA 0.271 54.907 54.840 -0.341 0.000 0.850 352 L CB -0.288 41.462 42.059 -0.515 0.000 0.966 352 L HN 0.142 nan 8.230 nan 0.000 0.454 353 K N -0.870 119.406 120.400 -0.206 0.000 3.069 353 K HA -0.180 4.140 4.320 0.000 0.000 0.267 353 K C 0.292 176.839 176.600 -0.088 0.000 1.082 353 K CA 0.884 57.072 56.287 -0.165 0.000 0.782 353 K CB -2.380 30.008 32.500 -0.187 0.000 1.230 353 K HN 0.336 nan 8.250 nan 0.000 0.488 354 A N 0.812 123.619 122.820 -0.023 0.000 2.425 354 A HA 0.374 4.694 4.320 0.000 0.000 0.249 354 A C 1.462 179.087 177.584 0.067 0.000 1.084 354 A CA 0.600 52.705 52.037 0.114 0.000 0.781 354 A CB 0.244 19.334 19.000 0.151 0.000 1.019 354 A HN 0.429 nan 8.150 nan 0.000 0.490 355 T N -1.586 113.040 114.554 0.119 0.000 3.010 355 T HA 0.258 4.608 4.350 0.000 0.000 0.257 355 T C 0.293 175.039 174.700 0.076 0.000 1.020 355 T CA 0.545 62.691 62.100 0.077 0.000 0.938 355 T CB 0.011 68.929 68.868 0.084 0.000 1.049 355 T HN 0.498 nan 8.240 nan 0.000 0.522 356 T N 2.530 117.142 114.554 0.096 0.000 2.847 356 T HA 0.634 4.984 4.350 0.000 0.000 0.291 356 T C -0.806 173.895 174.700 0.002 0.000 0.998 356 T CA -0.488 61.617 62.100 0.009 0.000 0.967 356 T CB 1.192 70.097 68.868 0.061 0.000 0.954 356 T HN 0.266 nan 8.240 nan 0.000 0.441 357 I N 3.812 124.347 120.570 -0.058 0.000 2.410 357 I HA 0.461 4.632 4.170 0.000 0.000 0.286 357 I C -0.978 175.172 176.117 0.055 0.000 1.009 357 I CA -0.772 60.591 61.300 0.105 0.000 1.111 357 I CB 1.131 39.259 38.000 0.214 0.000 1.262 357 I HN 0.486 nan 8.210 nan 0.000 0.443 358 F N 3.918 124.043 119.950 0.291 0.000 2.421 358 F HA 0.399 4.926 4.527 -0.000 0.000 0.337 358 F C 0.153 176.124 175.800 0.284 0.000 1.105 358 F CA -0.690 57.477 58.000 0.279 0.000 1.049 358 F CB 1.361 40.510 39.000 0.249 0.000 1.139 358 F HN 0.469 nan 8.300 nan 0.000 0.479 359 D N 2.404 123.113 120.400 0.514 0.000 2.646 359 D HA 0.576 5.216 4.640 0.000 0.000 0.245 359 D C -1.032 175.489 176.300 0.369 0.000 1.099 359 D CA -0.742 53.522 54.000 0.440 0.000 0.849 359 D CB 2.045 43.159 40.800 0.524 0.000 1.448 359 D HN 0.559 nan 8.370 nan 0.000 0.489 360 M N 2.247 122.015 119.600 0.281 0.000 2.393 360 M HA 0.751 5.231 4.480 0.000 0.000 0.299 360 M C -2.072 174.334 176.300 0.178 0.000 1.103 360 M CA -0.451 54.980 55.300 0.218 0.000 0.910 360 M CB 1.976 34.730 32.600 0.256 0.000 1.659 360 M HN 0.815 nan 8.290 nan 0.000 0.445 361 A N 1.604 124.504 122.820 0.132 0.000 2.566 361 A HA 0.609 4.929 4.320 0.000 0.000 0.297 361 A C -0.582 177.046 177.584 0.073 0.000 1.059 361 A CA -0.633 51.482 52.037 0.130 0.000 0.691 361 A CB 1.276 20.402 19.000 0.210 0.000 1.282 361 A HN 0.791 nan 8.150 nan 0.000 0.401 362 T N 1.056 115.641 114.554 0.052 0.000 3.455 362 T HA 0.348 4.698 4.350 0.000 0.000 0.286 362 T C 0.671 175.399 174.700 0.046 0.000 1.157 362 T CA -0.043 62.070 62.100 0.022 0.000 1.090 362 T CB -0.231 68.637 68.868 0.000 0.000 1.112 362 T HN 0.604 nan 8.240 nan 0.000 0.779 363 L N 3.057 124.326 121.223 0.076 0.000 2.200 363 L HA 0.340 4.680 4.340 0.000 0.000 0.200 363 L C 1.088 178.004 176.870 0.077 0.000 1.072 363 L CA 1.154 56.062 54.840 0.113 0.000 0.787 363 L CB 0.161 42.352 42.059 0.219 0.000 0.957 363 L HN 0.870 nan 8.230 nan 0.000 0.459 364 T N -4.772 109.823 114.554 0.068 0.000 2.912 364 T HA 0.495 4.845 4.350 0.000 0.000 0.299 364 T C 0.878 175.602 174.700 0.040 0.000 1.052 364 T CA -0.326 61.803 62.100 0.047 0.000 0.996 364 T CB 1.311 70.211 68.868 0.054 0.000 1.070 364 T HN 0.110 nan 8.240 nan 0.000 0.465 365 G N 0.990 109.805 108.800 0.025 0.000 2.450 365 G HA2 0.007 3.967 3.960 0.000 0.000 0.220 365 G HA3 0.007 3.967 3.960 0.000 0.000 0.220 365 G C 1.611 176.557 174.900 0.077 0.000 1.130 365 G CA 0.731 45.860 45.100 0.048 0.000 0.760 365 G HN 1.202 nan 8.290 nan 0.000 0.557 366 A N 0.185 123.005 122.820 -0.001 0.000 2.019 366 A HA -0.103 4.218 4.320 0.000 0.000 0.219 366 A C 2.246 179.901 177.584 0.119 0.000 1.164 366 A CA 1.989 54.010 52.037 -0.027 0.000 0.644 366 A CB -0.368 18.580 19.000 -0.085 0.000 0.805 366 A HN 0.414 nan 8.150 nan 0.000 0.449 367 Q N 0.378 120.242 119.800 0.106 0.000 2.112 367 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 367 Q C 2.089 178.166 176.000 0.128 0.000 0.987 367 Q CA 2.167 58.031 55.803 0.101 0.000 0.858 367 Q CB -0.534 28.241 28.738 0.063 0.000 0.905 367 Q HN 0.582 nan 8.270 nan 0.000 0.420 368 A N -0.347 122.576 122.820 0.171 0.000 2.019 368 A HA -0.160 4.160 4.320 0.000 0.000 0.219 368 A C 1.531 179.185 177.584 0.116 0.000 1.164 368 A CA 1.257 53.368 52.037 0.124 0.000 0.644 368 A CB -1.063 18.004 19.000 0.113 0.000 0.805 368 A HN 0.556 nan 8.150 nan 0.000 0.449 369 W N -0.914 120.374 121.300 -0.021 0.000 2.678 369 W HA 0.235 4.895 4.660 0.000 0.000 0.256 369 W C 1.831 178.333 176.519 -0.028 0.000 1.280 369 W CA 0.487 57.817 57.345 -0.024 0.000 1.345 369 W CB -0.347 29.100 29.460 -0.023 0.000 1.118 369 W HN 0.339 nan 8.180 nan 0.000 0.629 370 L N 0.005 121.331 121.223 0.172 0.000 2.189 370 L HA -0.009 4.331 4.340 0.000 0.000 0.199 370 L C 2.174 179.058 176.870 0.024 0.000 1.074 370 L CA 1.749 56.640 54.840 0.086 0.000 0.783 370 L CB -0.414 41.690 42.059 0.076 0.000 0.955 370 L HN -0.073 nan 8.230 nan 0.000 0.460 371 S N -1.210 114.499 115.700 0.016 0.000 2.603 371 S HA 0.449 4.920 4.470 0.000 0.000 0.232 371 S C 0.807 175.379 174.600 -0.045 0.000 1.016 371 S CA 0.131 58.310 58.200 -0.035 0.000 0.976 371 S CB 0.427 63.636 63.200 0.014 0.000 0.921 371 S HN 0.711 nan 8.310 nan 0.000 0.516 372 G N 2.458 111.240 108.800 -0.030 0.000 2.642 372 G HA2 -0.246 3.714 3.960 0.000 0.000 0.231 372 G HA3 -0.246 3.714 3.960 0.000 0.000 0.231 372 G C 0.148 175.045 174.900 -0.004 0.000 1.338 372 G CA -0.121 44.955 45.100 -0.041 0.000 0.883 372 G HN 0.397 nan 8.290 nan 0.000 0.570 373 R N -0.821 119.673 120.500 -0.009 0.000 2.334 373 R HA 0.303 4.643 4.340 0.000 0.000 0.212 373 R C 1.992 178.282 176.300 -0.016 0.000 0.897 373 R CA 0.394 56.484 56.100 -0.017 0.000 1.056 373 R CB 0.070 30.354 30.300 -0.027 0.000 1.046 373 R HN 0.275 nan 8.270 nan 0.000 0.513 374 L N -0.783 120.451 121.223 0.018 0.000 2.515 374 L HA 0.155 4.495 4.340 0.000 0.000 0.223 374 L C -0.071 176.774 176.870 -0.041 0.000 1.079 374 L CA 0.820 55.633 54.840 -0.044 0.000 0.857 374 L CB 0.095 42.033 42.059 -0.202 0.000 1.050 374 L HN 0.009 nan 8.230 nan 0.000 0.476 375 H N -0.808 118.235 119.070 -0.046 0.000 2.476 375 H HA 0.595 5.152 4.556 0.000 0.000 0.328 375 H C 0.582 175.880 175.328 -0.051 0.000 1.073 375 H CA -0.666 55.379 56.048 -0.006 0.000 1.229 375 H CB 1.099 30.854 29.762 -0.012 0.000 1.432 375 H HN 0.056 nan 8.280 nan 0.000 0.477 376 G N 1.209 110.034 108.800 0.041 0.000 2.569 376 G HA2 0.442 4.402 3.960 0.000 0.000 0.249 376 G HA3 0.442 4.402 3.960 0.000 0.000 0.249 376 G C -0.541 174.381 174.900 0.037 0.000 1.216 376 G CA -0.249 44.818 45.100 -0.055 0.000 0.845 376 G HN 0.740 nan 8.290 nan 0.000 0.568 377 A N 0.462 123.281 122.820 -0.003 0.000 2.258 377 A HA 0.742 5.062 4.320 0.000 0.000 0.316 377 A C 0.324 177.903 177.584 -0.009 0.000 1.279 377 A CA -0.068 51.981 52.037 0.020 0.000 0.876 377 A CB 0.779 19.798 19.000 0.032 0.000 1.170 377 A HN 1.617 nan 8.150 nan 0.000 0.520 378 A N 3.426 126.258 122.820 0.019 0.000 2.276 378 A HA 0.718 5.039 4.320 0.000 0.000 0.316 378 A C -0.297 177.304 177.584 0.028 0.000 1.229 378 A CA -0.338 51.702 52.037 0.003 0.000 0.851 378 A CB 0.539 19.555 19.000 0.026 0.000 1.165 378 A HN 0.994 nan 8.150 nan 0.000 0.513 379 M N 3.320 122.927 119.600 0.013 0.000 2.190 379 M HA 0.518 4.998 4.480 0.000 0.000 0.312 379 M C -0.805 175.401 176.300 -0.157 0.000 0.990 379 M CA -0.007 55.324 55.300 0.051 0.000 0.927 379 M CB 1.742 34.458 32.600 0.192 0.000 1.571 379 M HN 0.753 nan 8.290 nan 0.000 0.427 380 T N 2.012 116.465 114.554 -0.168 0.000 2.916 380 T HA 0.329 4.679 4.350 0.000 0.000 0.305 380 T C 0.598 174.825 174.700 -0.788 0.000 1.119 380 T CA -0.728 61.128 62.100 -0.407 0.000 1.008 380 T CB 0.991 69.706 68.868 -0.256 0.000 1.129 380 T HN 0.840 nan 8.240 nan 0.000 0.480 381 N N 2.502 120.641 118.700 -0.936 0.000 2.550 381 N HA -0.028 4.712 4.740 0.000 0.000 0.186 381 N C -0.043 175.166 175.510 -0.502 0.000 1.110 381 N CA 0.330 52.676 53.050 -1.173 0.000 0.912 381 N CB 0.182 38.364 38.487 -0.509 0.000 0.968 381 N HN 0.654 nan 8.380 nan 0.000 0.448 382 D N 0.669 120.879 120.400 -0.316 0.000 2.453 382 D HA 0.057 4.697 4.640 0.000 0.000 0.238 382 D C 0.169 176.406 176.300 -0.106 0.000 1.088 382 D CA -0.285 53.624 54.000 -0.151 0.000 0.854 382 D CB 1.675 42.422 40.800 -0.088 0.000 1.076 382 D HN 0.147 nan 8.370 nan 0.000 0.533 383 E N 2.581 122.737 120.200 -0.073 0.000 2.085 383 E HA -0.234 4.116 4.350 0.000 0.000 0.194 383 E C 1.367 177.959 176.600 -0.013 0.000 0.994 383 E CA 1.366 57.745 56.400 -0.035 0.000 0.801 383 E CB 0.383 30.074 29.700 -0.014 0.000 0.743 383 E HN 0.579 nan 8.360 nan 0.000 0.453 384 Q N -0.049 119.747 119.800 -0.007 0.000 2.084 384 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 384 Q C 2.304 178.316 176.000 0.019 0.000 0.978 384 Q CA 1.178 56.986 55.803 0.009 0.000 0.844 384 Q CB -0.115 28.632 28.738 0.015 0.000 0.898 384 Q HN 0.262 nan 8.270 nan 0.000 0.426 385 L N 1.203 122.437 121.223 0.019 0.000 2.083 385 L HA -0.184 4.156 4.340 0.000 0.000 0.209 385 L C 2.139 179.036 176.870 0.045 0.000 1.083 385 L CA 1.834 56.704 54.840 0.050 0.000 0.752 385 L CB -0.496 41.587 42.059 0.040 0.000 0.899 385 L HN 0.215 nan 8.230 nan 0.000 0.433 386 E N -0.632 119.574 120.200 0.010 0.000 2.038 386 E HA -0.273 4.077 4.350 0.000 0.000 0.195 386 E C 1.841 178.453 176.600 0.021 0.000 1.000 386 E CA 1.561 57.968 56.400 0.012 0.000 0.803 386 E CB -0.057 29.642 29.700 -0.002 0.000 0.750 386 E HN 0.570 nan 8.360 nan 0.000 0.448 387 N N 0.730 119.440 118.700 0.017 0.000 2.104 387 N HA -0.207 4.533 4.740 0.000 0.000 0.190 387 N C 1.735 177.253 175.510 0.013 0.000 1.024 387 N CA 1.247 54.306 53.050 0.015 0.000 0.853 387 N CB -0.380 38.114 38.487 0.012 0.000 1.008 387 N HN 0.369 nan 8.380 nan 0.000 0.424 388 E N 0.584 120.796 120.200 0.020 0.000 2.106 388 E HA -0.059 4.291 4.350 0.000 0.000 0.192 388 E C 1.994 178.594 176.600 -0.001 0.000 0.984 388 E CA 0.428 56.837 56.400 0.015 0.000 0.806 388 E CB -0.027 29.698 29.700 0.040 0.000 0.750 388 E HN 0.286 nan 8.360 nan 0.000 0.458 389 I N 0.436 121.013 120.570 0.012 0.000 2.546 389 I HA -0.184 3.986 4.170 0.000 0.000 0.255 389 I C 1.945 178.037 176.117 -0.041 0.000 1.163 389 I CA 0.536 61.816 61.300 -0.033 0.000 1.457 389 I CB 0.128 38.128 38.000 0.000 0.000 1.092 389 I HN 0.176 nan 8.210 nan 0.000 0.434 390 I N 0.808 121.375 120.570 -0.005 0.000 2.252 390 I HA -0.321 3.849 4.170 0.000 0.000 0.245 390 I C 2.505 178.616 176.117 -0.010 0.000 1.102 390 I CA 1.334 62.639 61.300 0.008 0.000 1.385 390 I CB -0.375 37.642 38.000 0.029 0.000 1.064 390 I HN 0.164 nan 8.210 nan 0.000 0.414 391 K N 1.465 121.854 120.400 -0.018 0.000 2.057 391 K HA -0.212 4.108 4.320 0.000 0.000 0.207 391 K C 2.195 178.760 176.600 -0.058 0.000 1.049 391 K CA 1.619 57.888 56.287 -0.029 0.000 0.931 391 K CB -0.162 32.322 32.500 -0.027 0.000 0.714 391 K HN 0.282 nan 8.250 nan 0.000 0.440 392 A N 0.825 123.597 122.820 -0.080 0.000 1.940 392 A HA -0.089 4.231 4.320 0.000 0.000 0.219 392 A C 2.378 179.877 177.584 -0.141 0.000 1.176 392 A CA 1.928 53.890 52.037 -0.125 0.000 0.631 392 A CB -1.282 17.615 19.000 -0.171 0.000 0.814 392 A HN 0.586 nan 8.150 nan 0.000 0.446 393 G N -0.401 108.326 108.800 -0.121 0.000 2.418 393 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 393 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 393 G C 1.692 176.545 174.900 -0.079 0.000 1.158 393 G CA 1.112 46.145 45.100 -0.111 0.000 0.771 393 G HN 0.576 nan 8.290 nan 0.000 0.545 394 K N 0.434 120.804 120.400 -0.050 0.000 2.057 394 K HA 0.078 4.398 4.320 0.000 0.000 0.206 394 K C 2.895 179.469 176.600 -0.044 0.000 1.050 394 K CA 0.982 57.253 56.287 -0.027 0.000 0.935 394 K CB -0.168 32.326 32.500 -0.010 0.000 0.715 394 K HN 0.273 nan 8.250 nan 0.000 0.439 395 A N 1.141 123.919 122.820 -0.069 0.000 2.014 395 A HA -0.099 4.222 4.320 0.000 0.000 0.218 395 A C 2.064 179.589 177.584 -0.098 0.000 1.163 395 A CA 1.730 53.715 52.037 -0.087 0.000 0.652 395 A CB -0.249 18.690 19.000 -0.101 0.000 0.808 395 A HN 0.363 nan 8.150 nan 0.000 0.449 396 S N -2.684 112.949 115.700 -0.111 0.000 2.492 396 S HA 0.383 4.853 4.470 0.000 0.000 0.218 396 S C 1.586 176.107 174.600 -0.131 0.000 1.016 396 S CA 1.116 59.239 58.200 -0.128 0.000 0.916 396 S CB -0.060 63.033 63.200 -0.178 0.000 0.791 396 S HN 1.780 nan 8.310 nan 0.000 0.513 397 G N 1.387 110.123 108.800 -0.107 0.000 2.184 397 G HA2 -0.219 3.741 3.960 0.000 0.000 0.264 397 G HA3 -0.219 3.741 3.960 0.000 0.000 0.264 397 G C -0.401 174.422 174.900 -0.128 0.000 0.975 397 G CA 0.287 45.317 45.100 -0.117 0.000 0.642 397 G HN 0.545 nan 8.290 nan 0.000 0.536 398 D N 1.384 121.657 120.400 -0.211 0.000 2.522 398 D HA 0.450 5.090 4.640 0.000 0.000 0.218 398 D C 1.228 177.468 176.300 -0.100 0.000 1.149 398 D CA -0.164 53.630 54.000 -0.344 0.000 0.981 398 D CB 0.106 40.359 40.800 -0.911 0.000 1.041 398 D HN 0.408 nan 8.370 nan 0.000 0.518 399 L N 1.037 122.293 121.223 0.054 0.000 2.483 399 L HA 0.207 4.548 4.340 0.000 0.000 0.276 399 L C 0.201 177.091 176.870 0.033 0.000 1.213 399 L CA -0.034 54.740 54.840 -0.110 0.000 0.843 399 L CB 0.596 42.287 42.059 -0.613 0.000 1.107 399 L HN -0.035 nan 8.230 nan 0.000 0.487 400 V N 1.690 121.643 119.914 0.066 0.000 2.760 400 V HA 0.739 4.859 4.120 0.000 0.000 0.309 400 V C -0.205 176.018 176.094 0.214 0.000 1.077 400 V CA -0.602 61.783 62.300 0.142 0.000 0.910 400 V CB 1.767 33.630 31.823 0.068 0.000 1.008 400 V HN 0.884 nan 8.190 nan 0.000 0.424 401 A N 6.230 129.163 122.820 0.188 0.000 2.380 401 A HA 1.047 5.367 4.320 0.000 0.000 0.315 401 A C -2.946 174.677 177.584 0.065 0.000 1.101 401 A CA -1.917 50.185 52.037 0.109 0.000 0.771 401 A CB 2.117 21.122 19.000 0.007 0.000 1.287 401 A HN 0.571 nan 8.150 nan 0.000 0.436 402 P HA 0.404 nan 4.420 nan 0.000 0.284 402 P C -0.772 176.567 177.300 0.064 0.000 1.258 402 P CA -0.323 62.810 63.100 0.054 0.000 0.824 402 P CB 1.265 32.995 31.700 0.050 0.000 1.038 403 M N 3.189 122.841 119.600 0.088 0.000 2.395 403 M HA 0.330 4.810 4.480 0.000 0.000 0.307 403 M C -1.062 175.337 176.300 0.165 0.000 1.091 403 M CA -1.093 54.275 55.300 0.113 0.000 0.919 403 M CB 1.367 34.037 32.600 0.116 0.000 1.662 403 M HN 0.130 nan 8.290 nan 0.000 0.440 404 L N 3.968 125.304 121.223 0.188 0.000 2.593 404 L HA -0.031 4.309 4.340 0.000 0.000 0.287 404 L C -0.729 176.322 176.870 0.302 0.000 1.243 404 L CA 0.542 55.530 54.840 0.246 0.000 0.890 404 L CB -0.054 42.205 42.059 0.332 0.000 1.134 404 L HN 0.637 nan 8.230 nan 0.000 0.502 405 F N 4.168 124.178 119.950 0.101 0.000 2.308 405 F HA 0.567 5.095 4.527 0.001 0.000 0.370 405 F C 0.087 175.874 175.800 -0.021 0.000 1.100 405 F CA -0.543 57.498 58.000 0.068 0.000 1.108 405 F CB 0.858 39.881 39.000 0.039 0.000 1.293 405 F HN 0.389 nan 8.300 nan 0.000 0.478 406 A N 7.581 130.094 122.820 -0.512 0.000 3.307 406 A HA 0.426 4.746 4.320 0.000 0.000 0.289 406 A C -2.466 174.685 177.584 -0.721 0.000 1.138 406 A CA -0.917 50.725 52.037 -0.658 0.000 0.860 406 A CB 0.041 18.543 19.000 -0.830 0.000 1.318 406 A HN 0.492 nan 8.150 nan 0.000 0.551 407 P HA -0.160 nan 4.420 nan 0.000 0.217 407 P C 1.080 178.087 177.300 -0.488 0.000 1.150 407 P CA 1.790 64.379 63.100 -0.851 0.000 0.832 407 P CB 0.194 30.897 31.700 -1.662 0.000 0.787 408 D N -0.075 120.071 120.400 -0.423 0.000 2.149 408 D HA -0.175 4.465 4.640 0.000 0.000 0.198 408 D C 1.867 178.034 176.300 -0.221 0.000 0.990 408 D CA 1.362 55.217 54.000 -0.243 0.000 0.839 408 D CB -1.318 39.368 40.800 -0.190 0.000 0.948 408 D HN 0.212 nan 8.370 nan 0.000 0.460 409 L N -1.719 119.267 121.223 -0.395 0.000 2.209 409 L HA 0.043 4.383 4.340 0.000 0.000 0.207 409 L C 1.666 178.461 176.870 -0.126 0.000 1.094 409 L CA 0.615 55.217 54.840 -0.396 0.000 0.790 409 L CB -0.130 41.447 42.059 -0.804 0.000 0.932 409 L HN -0.063 nan 8.230 nan 0.000 0.447 410 F N -2.446 117.465 119.950 -0.065 0.000 2.712 410 F HA 0.094 4.621 4.527 0.000 0.000 0.297 410 F C 1.840 177.648 175.800 0.014 0.000 1.114 410 F CA -0.866 57.114 58.000 -0.033 0.000 1.305 410 F CB -0.734 38.243 39.000 -0.038 0.000 1.086 410 F HN -0.118 nan 8.300 nan 0.000 0.599 411 F N 1.540 121.505 119.950 0.024 0.000 2.365 411 F HA 0.094 4.622 4.527 0.001 0.000 0.300 411 F C 2.215 178.046 175.800 0.051 0.000 1.090 411 F CA 1.230 59.249 58.000 0.032 0.000 1.408 411 F CB -0.701 38.284 39.000 -0.025 0.000 1.060 411 F HN -0.007 nan 8.300 nan 0.000 0.534 412 G N -0.156 108.609 108.800 -0.058 0.000 2.479 412 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 412 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 412 G C 1.322 176.139 174.900 -0.140 0.000 1.115 412 G CA 0.943 45.965 45.100 -0.130 0.000 0.757 412 G HN 0.305 nan 8.290 nan 0.000 0.560 413 D N 0.386 120.737 120.400 -0.080 0.000 2.265 413 D HA -0.065 4.575 4.640 0.000 0.000 0.208 413 D C 1.993 178.212 176.300 -0.135 0.000 0.977 413 D CA 0.642 54.597 54.000 -0.076 0.000 0.871 413 D CB -0.018 40.764 40.800 -0.031 0.000 0.925 413 D HN 0.351 nan 8.370 nan 0.000 0.485 414 L N 0.099 121.164 121.223 -0.264 0.000 2.818 414 L HA 0.146 4.486 4.340 0.000 0.000 0.243 414 L C 0.833 177.506 176.870 -0.328 0.000 1.185 414 L CA -0.394 54.277 54.840 -0.282 0.000 0.988 414 L CB 0.122 41.998 42.059 -0.305 0.000 1.292 414 L HN -0.205 nan 8.230 nan 0.000 0.519 415 K N 1.148 121.379 120.400 -0.283 0.000 2.485 415 K HA 0.104 4.424 4.320 0.000 0.000 0.277 415 K C 0.016 176.541 176.600 -0.126 0.000 0.990 415 K CA 0.233 56.395 56.287 -0.207 0.000 0.994 415 K CB 0.745 33.160 32.500 -0.142 0.000 0.906 415 K HN 0.039 nan 8.250 nan 0.000 0.488 416 S N 2.016 117.660 115.700 -0.093 0.000 2.536 416 S HA 0.233 4.704 4.470 0.000 0.000 0.287 416 S C 0.343 174.918 174.600 -0.041 0.000 1.101 416 S CA -0.807 57.358 58.200 -0.057 0.000 0.950 416 S CB 1.851 65.025 63.200 -0.043 0.000 1.056 416 S HN 0.663 nan 8.310 nan 0.000 0.481 417 S N 3.333 119.013 115.700 -0.033 0.000 2.428 417 S HA 0.173 4.643 4.470 0.000 0.000 0.230 417 S C 1.205 175.792 174.600 -0.020 0.000 1.014 417 S CA 0.692 58.877 58.200 -0.025 0.000 0.957 417 S CB -0.207 62.980 63.200 -0.023 0.000 0.784 417 S HN 0.750 nan 8.310 nan 0.000 0.499 418 I N -0.367 120.190 120.570 -0.021 0.000 4.456 418 I HA 0.321 4.491 4.170 0.000 0.000 0.329 418 I C 0.639 176.747 176.117 -0.016 0.000 1.313 418 I CA -0.036 61.253 61.300 -0.018 0.000 1.205 418 I CB 0.539 38.528 38.000 -0.019 0.000 1.179 418 I HN 0.133 nan 8.210 nan 0.000 0.419 419 A N 0.311 123.122 122.820 -0.016 0.000 2.437 419 A HA 0.413 4.733 4.320 0.000 0.000 0.288 419 A C 0.022 177.605 177.584 -0.003 0.000 1.201 419 A CA -0.389 51.642 52.037 -0.009 0.000 0.795 419 A CB 0.884 19.880 19.000 -0.007 0.000 1.359 419 A HN -0.005 nan 8.150 nan 0.000 0.435 420 D N -0.031 120.374 120.400 0.009 0.000 2.218 420 D HA 0.009 4.649 4.640 0.000 0.000 0.204 420 D C 0.703 177.028 176.300 0.042 0.000 0.976 420 D CA 2.156 56.170 54.000 0.024 0.000 0.853 420 D CB -0.135 40.675 40.800 0.017 0.000 0.939 420 D HN 0.621 nan 8.370 nan 0.000 0.481 421 M N -2.549 117.070 119.600 0.031 0.000 2.790 421 M HA 0.352 4.832 4.480 0.000 0.000 0.272 421 M C -1.635 174.664 176.300 -0.002 0.000 1.168 421 M CA -0.960 54.336 55.300 -0.006 0.000 0.829 421 M CB 2.458 35.106 32.600 0.081 0.000 1.675 421 M HN -0.468 nan 8.290 nan 0.000 0.505 422 K N 1.234 121.611 120.400 -0.039 0.000 2.090 422 K HA 0.345 4.665 4.320 0.000 0.000 0.249 422 K C 0.675 177.286 176.600 0.018 0.000 0.995 422 K CA -0.476 55.801 56.287 -0.016 0.000 0.914 422 K CB 0.981 33.457 32.500 -0.040 0.000 1.057 422 K HN 0.801 nan 8.250 nan 0.000 0.462 423 N N -0.193 118.524 118.700 0.028 0.000 2.446 423 N HA -0.089 4.651 4.740 0.000 0.000 0.179 423 N C 0.083 175.615 175.510 0.037 0.000 1.054 423 N CA 0.308 53.389 53.050 0.051 0.000 0.905 423 N CB 0.198 38.712 38.487 0.045 0.000 0.973 423 N HN 0.471 nan 8.380 nan 0.000 0.448 424 S N -1.031 114.675 115.700 0.009 0.000 2.688 424 S HA 0.382 4.852 4.470 0.000 0.000 0.275 424 S C -1.630 172.956 174.600 -0.024 0.000 1.175 424 S CA -1.070 57.130 58.200 -0.001 0.000 0.818 424 S CB 1.758 64.957 63.200 -0.002 0.000 1.157 424 S HN 0.144 nan 8.310 nan 0.000 0.482 425 N N 0.476 119.157 118.700 -0.032 0.000 2.399 425 N HA 0.421 5.161 4.740 0.000 0.000 0.284 425 N C -0.396 175.087 175.510 -0.046 0.000 1.025 425 N CA -0.596 52.428 53.050 -0.044 0.000 0.885 425 N CB 1.438 39.894 38.487 -0.052 0.000 1.339 425 N HN 0.731 nan 8.380 nan 0.000 0.487 426 L N 1.725 122.923 121.223 -0.043 0.000 2.592 426 L HA 0.348 4.688 4.340 0.000 0.000 0.227 426 L C 1.375 178.216 176.870 -0.049 0.000 1.127 426 L CA -0.045 54.768 54.840 -0.044 0.000 0.884 426 L CB 0.153 42.191 42.059 -0.035 0.000 1.065 426 L HN 0.506 nan 8.230 nan 0.000 0.457 427 G N -0.709 108.062 108.800 -0.050 0.000 3.175 427 G HA2 0.302 4.262 3.960 0.000 0.000 0.153 427 G HA3 0.302 4.262 3.960 0.000 0.000 0.153 427 G C -0.885 173.979 174.900 -0.058 0.000 1.216 427 G CA -0.440 44.629 45.100 -0.050 0.000 0.943 427 G HN -0.184 nan 8.290 nan 0.000 0.611 428 K N 0.883 121.252 120.400 -0.052 0.000 2.298 428 K HA 0.486 4.806 4.320 0.000 0.000 0.280 428 K C 0.319 176.886 176.600 -0.055 0.000 1.032 428 K CA 0.156 56.411 56.287 -0.054 0.000 0.958 428 K CB 0.835 33.310 32.500 -0.042 0.000 0.978 428 K HN 0.551 nan 8.250 nan 0.000 0.472 429 M N 0.139 119.697 119.600 -0.069 0.000 2.658 429 M HA 0.476 4.956 4.480 0.000 0.000 0.295 429 M C -0.608 175.644 176.300 -0.080 0.000 1.248 429 M CA -0.662 54.596 55.300 -0.070 0.000 0.843 429 M CB 1.921 34.470 32.600 -0.085 0.000 1.749 429 M HN 0.203 nan 8.290 nan 0.000 0.464 430 D N 1.402 121.771 120.400 -0.051 0.000 2.194 430 D HA 0.152 4.792 4.640 0.000 0.000 0.204 430 D C 0.983 177.123 176.300 -0.268 0.000 0.964 430 D CA 1.036 55.023 54.000 -0.022 0.000 0.846 430 D CB 0.062 40.952 40.800 0.149 0.000 0.962 430 D HN 0.819 nan 8.370 nan 0.000 0.490 431 G N 0.930 109.401 108.800 -0.547 0.000 2.537 431 G HA2 0.394 4.355 3.960 0.000 0.000 0.273 431 G HA3 0.394 4.355 3.960 0.000 0.000 0.273 431 G C -2.570 171.932 174.900 -0.663 0.000 1.189 431 G CA -0.983 43.304 45.100 -1.355 0.000 0.881 431 G HN -0.096 nan 8.290 nan 0.000 0.535 432 P HA 0.142 nan 4.420 nan 0.000 0.264 432 P C -1.946 175.241 177.300 -0.188 0.000 1.193 432 P CA -1.087 61.858 63.100 -0.259 0.000 0.763 432 P CB 0.832 32.442 31.700 -0.151 0.000 0.810 433 P HA -0.180 nan 4.420 nan 0.000 0.216 433 P C 1.298 178.585 177.300 -0.022 0.000 1.150 433 P CA 1.701 64.749 63.100 -0.087 0.000 0.843 433 P CB -0.148 31.492 31.700 -0.100 0.000 0.787 434 S N -0.714 114.989 115.700 0.006 0.000 2.399 434 S HA -0.105 4.365 4.470 0.000 0.000 0.231 434 S C 2.009 176.686 174.600 0.129 0.000 1.022 434 S CA 1.277 59.526 58.200 0.082 0.000 0.983 434 S CB -0.881 62.376 63.200 0.095 0.000 0.803 434 S HN 0.174 nan 8.310 nan 0.000 0.480 435 A N 1.104 123.971 122.820 0.080 0.000 1.897 435 A HA 0.043 4.363 4.320 0.000 0.000 0.215 435 A C 2.304 179.973 177.584 0.141 0.000 1.181 435 A CA 1.075 53.190 52.037 0.130 0.000 0.620 435 A CB -0.787 18.261 19.000 0.081 0.000 0.821 435 A HN 0.327 nan 8.150 nan 0.000 0.443 436 V N 0.129 120.082 119.914 0.065 0.000 2.343 436 V HA -0.266 3.854 4.120 0.000 0.000 0.247 436 V C 3.055 179.231 176.094 0.137 0.000 1.051 436 V CA 1.906 64.267 62.300 0.103 0.000 1.036 436 V CB -1.238 30.596 31.823 0.018 0.000 0.654 436 V HN 0.605 nan 8.190 nan 0.000 0.451 437 A N 0.576 123.456 122.820 0.099 0.000 1.908 437 A HA -0.136 4.184 4.320 0.000 0.000 0.218 437 A C 2.427 180.050 177.584 0.066 0.000 1.181 437 A CA 2.071 54.164 52.037 0.093 0.000 0.627 437 A CB -1.242 17.816 19.000 0.096 0.000 0.818 437 A HN 0.537 nan 8.150 nan 0.000 0.445 438 G N -0.465 108.350 108.800 0.024 0.000 2.422 438 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 438 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 438 G C 1.506 176.589 174.900 0.305 0.000 1.140 438 G CA 0.924 45.936 45.100 -0.147 0.000 0.775 438 G HN 0.439 nan 8.290 nan 0.000 0.545 439 L N 0.294 121.738 121.223 0.368 0.000 2.201 439 L HA 0.036 4.376 4.340 0.000 0.000 0.212 439 L C 2.665 179.816 176.870 0.469 0.000 1.105 439 L CA 0.092 55.246 54.840 0.524 0.000 0.775 439 L CB -0.306 42.034 42.059 0.467 0.000 0.913 439 L HN 0.171 nan 8.230 nan 0.000 0.440 440 L N 0.590 122.025 121.223 0.352 0.000 2.017 440 L HA -0.230 4.111 4.340 0.000 0.000 0.208 440 L C 2.433 179.450 176.870 0.245 0.000 1.073 440 L CA 2.065 57.093 54.840 0.314 0.000 0.745 440 L CB -0.483 41.710 42.059 0.224 0.000 0.894 440 L HN 0.204 nan 8.230 nan 0.000 0.432 441 I N 0.254 120.932 120.570 0.180 0.000 2.127 441 I HA -0.233 3.937 4.170 0.000 0.000 0.241 441 I C 2.641 178.680 176.117 -0.130 0.000 1.075 441 I CA 1.478 62.840 61.300 0.102 0.000 1.334 441 I CB -0.996 37.111 38.000 0.178 0.000 1.040 441 I HN 0.348 nan 8.210 nan 0.000 0.405 442 G N 0.213 108.837 108.800 -0.294 0.000 2.471 442 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 442 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 442 G C 1.781 176.115 174.900 -0.943 0.000 1.125 442 G CA 0.655 45.185 45.100 -0.950 0.000 0.775 442 G HN 0.500 nan 8.290 nan 0.000 0.548 443 A N 0.027 122.340 122.820 -0.846 0.000 2.125 443 A HA -0.062 4.258 4.320 0.000 0.000 0.219 443 A C 1.895 178.872 177.584 -1.012 0.000 1.156 443 A CA 1.161 52.404 52.037 -1.323 0.000 0.671 443 A CB -0.489 18.052 19.000 -0.764 0.000 0.794 443 A HN 0.521 nan 8.150 nan 0.000 0.459 444 H N -1.092 117.688 119.070 -0.484 0.000 2.551 444 H HA 0.218 4.774 4.556 0.000 0.000 0.271 444 H C 0.768 175.984 175.328 -0.187 0.000 0.984 444 H CA 0.993 56.858 56.048 -0.304 0.000 1.164 444 H CB 0.256 29.883 29.762 -0.225 0.000 1.437 444 H HN 0.711 nan 8.280 nan 0.000 0.550 445 I N -3.823 116.568 120.570 -0.297 0.000 3.241 445 I HA 0.442 4.612 4.170 0.000 0.000 0.333 445 I C 0.936 176.867 176.117 -0.310 0.000 1.534 445 I CA -0.464 60.697 61.300 -0.233 0.000 0.979 445 I CB 0.636 38.483 38.000 -0.256 0.000 1.497 445 I HN -0.029 nan 8.210 nan 0.000 0.530 446 G N 1.449 109.989 108.800 -0.433 0.000 2.283 446 G HA2 -0.336 3.624 3.960 0.000 0.000 0.280 446 G HA3 -0.336 3.624 3.960 0.000 0.000 0.280 446 G C 0.247 175.054 174.900 -0.156 0.000 1.029 446 G CA 0.413 45.316 45.100 -0.329 0.000 0.840 446 G HN 0.625 nan 8.290 nan 0.000 0.505 447 F N -2.369 117.501 119.950 -0.132 0.000 3.084 447 F HA -0.183 4.344 4.527 0.000 0.000 0.286 447 F C 1.986 177.975 175.800 0.315 0.000 0.855 447 F CA 2.056 60.107 58.000 0.084 0.000 1.091 447 F CB -1.587 37.532 39.000 0.198 0.000 1.177 447 F HN 1.776 nan 8.300 nan 0.000 0.542 448 G N -0.788 108.112 108.800 0.166 0.000 2.176 448 G HA2 -0.269 3.691 3.960 0.000 0.000 0.232 448 G HA3 -0.269 3.691 3.960 0.000 0.000 0.232 448 G C 0.191 175.180 174.900 0.150 0.000 0.986 448 G CA -0.018 45.224 45.100 0.236 0.000 0.643 448 G HN 0.907 nan 8.290 nan 0.000 0.522 449 E N -0.155 120.120 120.200 0.125 0.000 2.529 449 E HA 0.354 4.704 4.350 0.000 0.000 0.259 449 E C 1.415 178.043 176.600 0.047 0.000 0.966 449 E CA 0.329 56.785 56.400 0.094 0.000 0.937 449 E CB 0.411 30.156 29.700 0.075 0.000 0.923 449 E HN 1.683 nan 8.360 nan 0.000 0.468 450 G N 2.318 111.144 108.800 0.043 0.000 2.179 450 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 450 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 450 G C -0.036 174.877 174.900 0.022 0.000 0.977 450 G CA 0.718 45.832 45.100 0.023 0.000 0.641 450 G HN 0.749 nan 8.290 nan 0.000 0.533 451 L N -4.450 116.794 121.223 0.036 0.000 2.485 451 L HA 0.959 5.299 4.340 0.000 0.000 0.245 451 L C -0.167 176.734 176.870 0.051 0.000 1.137 451 L CA -1.967 52.896 54.840 0.038 0.000 0.954 451 L CB 0.589 42.667 42.059 0.031 0.000 1.560 451 L HN 0.004 nan 8.230 nan 0.000 0.403 452 R N -0.082 120.443 120.500 0.041 0.000 2.387 452 R HA 0.535 4.875 4.340 0.000 0.000 0.314 452 R C -1.958 174.372 176.300 0.050 0.000 0.958 452 R CA -0.232 55.877 56.100 0.014 0.000 0.846 452 R CB 1.768 32.047 30.300 -0.035 0.000 1.147 452 R HN 0.770 nan 8.270 nan 0.000 0.447 453 W N 5.690 126.921 121.300 -0.114 0.000 2.739 453 W HA 0.521 5.181 4.660 -0.000 0.000 0.331 453 W C -2.084 174.407 176.519 -0.048 0.000 1.049 453 W CA -1.104 56.197 57.345 -0.073 0.000 1.234 453 W CB 0.974 30.453 29.460 0.032 0.000 1.404 453 W HN 0.461 nan 8.180 nan 0.000 0.477 454 L N 6.703 127.617 121.223 -0.515 0.000 2.409 454 L HA 0.425 4.765 4.340 0.000 0.000 0.272 454 L C -1.353 175.322 176.870 -0.326 0.000 0.980 454 L CA -0.862 53.692 54.840 -0.477 0.000 0.826 454 L CB 1.460 43.467 42.059 -0.087 0.000 1.268 454 L HN 0.631 nan 8.230 nan 0.000 0.407 455 H N 4.779 123.537 119.070 -0.521 0.000 2.467 455 H HA 0.653 5.210 4.556 0.000 0.000 0.326 455 H C -1.728 173.627 175.328 0.044 0.000 1.094 455 H CA -0.467 55.523 56.048 -0.097 0.000 1.253 455 H CB 1.780 31.494 29.762 -0.080 0.000 1.439 455 H HN 0.555 nan 8.280 nan 0.000 0.479 456 L N 5.021 126.000 121.223 -0.408 0.000 2.404 456 L HA 0.329 4.669 4.340 0.000 0.000 0.272 456 L C -1.374 175.288 176.870 -0.347 0.000 0.980 456 L CA -0.531 54.154 54.840 -0.258 0.000 0.836 456 L CB 1.527 43.628 42.059 0.069 0.000 1.238 456 L HN 0.760 nan 8.230 nan 0.000 0.408 457 D N 4.968 125.174 120.400 -0.324 0.000 2.317 457 D HA 0.319 4.959 4.640 0.000 0.000 0.234 457 D C 0.491 176.725 176.300 -0.110 0.000 1.112 457 D CA -0.142 53.771 54.000 -0.144 0.000 0.840 457 D CB 0.998 41.784 40.800 -0.024 0.000 1.078 457 D HN 0.615 nan 8.370 nan 0.000 0.486 458 I N 0.974 121.474 120.570 -0.117 0.000 3.833 458 I HA 0.413 4.583 4.170 0.000 0.000 0.328 458 I C 1.414 177.425 176.117 -0.177 0.000 1.554 458 I CA -0.629 60.521 61.300 -0.250 0.000 1.116 458 I CB 0.716 38.495 38.000 -0.368 0.000 1.182 458 I HN 0.218 nan 8.210 nan 0.000 0.459 459 A N 1.908 124.680 122.820 -0.081 0.000 1.884 459 A HA -0.163 4.157 4.320 0.000 0.000 0.219 459 A C 2.528 180.078 177.584 -0.058 0.000 1.197 459 A CA 2.686 54.696 52.037 -0.045 0.000 0.637 459 A CB -0.763 18.235 19.000 -0.003 0.000 0.827 459 A HN 0.655 nan 8.150 nan 0.000 0.450 460 A N -0.692 122.091 122.820 -0.060 0.000 1.878 460 A HA 0.109 4.429 4.320 0.000 0.000 0.213 460 A C 0.156 177.685 177.584 -0.091 0.000 1.192 460 A CA 1.242 53.248 52.037 -0.051 0.000 0.619 460 A CB -1.229 17.758 19.000 -0.021 0.000 0.837 460 A HN 0.486 nan 8.150 nan 0.000 0.446 461 P HA -0.033 nan 4.420 nan 0.000 0.230 461 P C 1.136 178.324 177.300 -0.187 0.000 1.158 461 P CA 1.465 64.445 63.100 -0.200 0.000 0.769 461 P CB -0.138 31.332 31.700 -0.382 0.000 0.807 462 A N 0.177 122.882 122.820 -0.192 0.000 2.209 462 A HA -0.057 4.263 4.320 0.000 0.000 0.212 462 A C 0.903 178.473 177.584 -0.023 0.000 1.158 462 A CA 0.512 52.504 52.037 -0.075 0.000 0.742 462 A CB -0.709 18.253 19.000 -0.063 0.000 0.790 462 A HN 0.428 nan 8.150 nan 0.000 0.472 463 E N -1.909 118.271 120.200 -0.033 0.000 2.366 463 E HA 0.619 4.969 4.350 0.000 0.000 0.278 463 E C -1.731 174.865 176.600 -0.007 0.000 0.923 463 E CA -0.935 55.460 56.400 -0.008 0.000 0.761 463 E CB 1.858 31.559 29.700 0.001 0.000 1.231 463 E HN -0.103 nan 8.360 nan 0.000 0.443 464 V N 2.001 121.930 119.914 0.024 0.000 2.577 464 V HA 0.604 4.724 4.120 0.000 0.000 0.303 464 V C 0.837 176.985 176.094 0.090 0.000 1.042 464 V CA 0.331 62.667 62.300 0.059 0.000 0.872 464 V CB 0.743 32.627 31.823 0.102 0.000 0.998 464 V HN 1.146 nan 8.190 nan 0.000 0.423 465 G N 5.145 113.985 108.800 0.066 0.000 2.591 465 G HA2 -0.281 3.679 3.960 0.000 0.000 0.298 465 G HA3 -0.281 3.679 3.960 0.000 0.000 0.298 465 G C 0.251 175.183 174.900 0.053 0.000 1.195 465 G CA 0.704 45.838 45.100 0.058 0.000 0.989 465 G HN 1.123 nan 8.290 nan 0.000 0.551 466 D N 0.656 121.091 120.400 0.058 0.000 2.525 466 D HA 0.350 4.990 4.640 0.000 0.000 0.229 466 D C 0.754 177.096 176.300 0.069 0.000 1.202 466 D CA -0.043 53.991 54.000 0.057 0.000 0.828 466 D CB 0.203 41.035 40.800 0.053 0.000 1.008 466 D HN 0.408 nan 8.370 nan 0.000 0.493 467 R N 0.209 120.757 120.500 0.080 0.000 2.621 467 R HA 0.617 4.957 4.340 0.000 0.000 0.292 467 R C 0.364 176.711 176.300 0.079 0.000 0.969 467 R CA -0.807 55.349 56.100 0.094 0.000 0.887 467 R CB 1.862 32.237 30.300 0.126 0.000 1.180 467 R HN 0.136 nan 8.270 nan 0.000 0.450 468 G N 0.327 109.167 108.800 0.065 0.000 2.414 468 G HA2 0.049 4.009 3.960 0.000 0.000 0.236 468 G HA3 0.049 4.009 3.960 0.000 0.000 0.236 468 G C 0.962 175.896 174.900 0.056 0.000 1.293 468 G CA 0.025 45.155 45.100 0.050 0.000 0.869 468 G HN 0.636 nan 8.290 nan 0.000 0.556 469 T N -1.159 113.408 114.554 0.023 0.000 3.067 469 T HA 0.278 4.628 4.350 0.000 0.000 0.257 469 T C 1.848 176.560 174.700 0.019 0.000 1.105 469 T CA 0.907 62.992 62.100 -0.026 0.000 1.104 469 T CB 0.119 68.938 68.868 -0.082 0.000 0.925 469 T HN 2.028 nan 8.240 nan 0.000 0.498 470 G N 0.978 109.813 108.800 0.059 0.000 2.198 470 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 470 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 470 G C -0.162 174.785 174.900 0.078 0.000 1.042 470 G CA 0.042 45.179 45.100 0.062 0.000 0.791 470 G HN 0.800 nan 8.290 nan 0.000 0.502 471 Y N 0.247 120.534 120.300 -0.021 0.000 2.610 471 Y HA 0.357 4.908 4.550 0.000 0.000 0.332 471 Y C 1.571 177.488 175.900 0.028 0.000 1.201 471 Y CA 1.863 59.954 58.100 -0.014 0.000 1.465 471 Y CB 0.750 39.201 38.460 -0.016 0.000 1.283 471 Y HN 1.001 nan 8.280 nan 0.000 0.563 472 G N 4.136 112.817 108.800 -0.200 0.000 3.131 472 G HA2 -0.235 3.725 3.960 0.000 0.000 0.198 472 G HA3 -0.235 3.725 3.960 0.000 0.000 0.198 472 G C -1.393 173.551 174.900 0.073 0.000 1.435 472 G CA 0.054 45.183 45.100 0.049 0.000 1.016 472 G HN 0.533 nan 8.290 nan 0.000 0.499 473 P HA 0.048 nan 4.420 nan 0.000 0.215 473 P C 2.202 179.509 177.300 0.012 0.000 1.153 473 P CA 2.946 66.074 63.100 0.046 0.000 0.853 473 P CB -0.188 31.517 31.700 0.009 0.000 0.788 474 A N -0.772 121.998 122.820 -0.083 0.000 1.873 474 A HA -0.163 4.157 4.320 0.000 0.000 0.215 474 A C 2.141 179.636 177.584 -0.149 0.000 1.186 474 A CA 1.379 53.358 52.037 -0.096 0.000 0.616 474 A CB -1.680 17.230 19.000 -0.150 0.000 0.823 474 A HN 0.139 nan 8.150 nan 0.000 0.442 475 L N -1.253 119.795 121.223 -0.292 0.000 1.990 475 L HA -0.140 4.200 4.340 0.000 0.000 0.213 475 L C 2.149 178.769 176.870 -0.416 0.000 1.072 475 L CA 2.163 56.750 54.840 -0.421 0.000 0.755 475 L CB -0.816 40.859 42.059 -0.639 0.000 0.889 475 L HN 0.358 nan 8.230 nan 0.000 0.432 476 F N -0.972 118.881 119.950 -0.162 0.000 2.456 476 F HA -0.052 4.474 4.527 -0.000 0.000 0.298 476 F C 2.537 178.288 175.800 -0.082 0.000 1.104 476 F CA 1.091 58.998 58.000 -0.154 0.000 1.435 476 F CB -0.707 38.185 39.000 -0.179 0.000 1.078 476 F HN 0.025 nan 8.300 nan 0.000 0.546 477 S N -0.581 115.180 115.700 0.103 0.000 2.368 477 S HA -0.167 4.304 4.470 0.000 0.000 0.225 477 S C 2.139 176.723 174.600 -0.027 0.000 1.030 477 S CA 1.910 60.167 58.200 0.094 0.000 0.999 477 S CB -0.516 62.850 63.200 0.276 0.000 0.844 477 S HN 0.360 nan 8.310 nan 0.000 0.459 478 T N 2.285 116.798 114.554 -0.068 0.000 2.812 478 T HA 0.052 4.402 4.350 0.000 0.000 0.264 478 T C 1.767 176.399 174.700 -0.114 0.000 1.042 478 T CA 0.778 62.808 62.100 -0.117 0.000 1.140 478 T CB -0.338 68.452 68.868 -0.131 0.000 0.870 478 T HN 0.168 nan 8.240 nan 0.000 0.445 479 L N 0.697 121.845 121.223 -0.124 0.000 2.056 479 L HA 0.140 4.480 4.340 0.000 0.000 0.207 479 L C 1.654 178.530 176.870 0.010 0.000 1.078 479 L CA 1.794 56.577 54.840 -0.094 0.000 0.749 479 L CB -0.329 41.605 42.059 -0.209 0.000 0.901 479 L HN 0.234 nan 8.230 nan 0.000 0.433 480 L N -1.419 119.865 121.223 0.101 0.000 2.693 480 L HA 0.289 4.630 4.340 0.000 0.000 0.235 480 L C 2.085 179.084 176.870 0.214 0.000 1.127 480 L CA 0.395 55.405 54.840 0.282 0.000 0.914 480 L CB -0.466 41.906 42.059 0.521 0.000 1.193 480 L HN 0.283 nan 8.230 nan 0.000 0.502 481 G N 1.364 110.175 108.800 0.017 0.000 2.498 481 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 481 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 481 G C 1.592 176.393 174.900 -0.164 0.000 1.119 481 G CA 0.553 45.603 45.100 -0.083 0.000 0.766 481 G HN 0.534 nan 8.290 nan 0.000 0.552 482 K N -0.398 119.838 120.400 -0.274 0.000 2.360 482 K HA -0.095 4.225 4.320 0.000 0.000 0.201 482 K C 1.203 177.564 176.600 -0.398 0.000 1.046 482 K CA 0.893 56.957 56.287 -0.371 0.000 0.945 482 K CB -0.341 31.871 32.500 -0.480 0.000 0.750 482 K HN 0.382 nan 8.250 nan 0.000 0.464 483 Y N 2.519 122.718 120.300 -0.169 0.000 2.466 483 Y HA 0.073 4.622 4.550 -0.001 0.000 0.272 483 Y C 1.241 176.951 175.900 -0.317 0.000 1.169 483 Y CA 0.119 57.996 58.100 -0.372 0.000 1.285 483 Y CB -0.168 37.787 38.460 -0.842 0.000 1.078 483 Y HN 0.176 nan 8.280 nan 0.000 0.523 484 T N -3.055 111.490 114.554 -0.016 0.000 2.884 484 T HA 0.237 4.588 4.350 0.000 0.000 0.277 484 T C 1.268 175.962 174.700 -0.010 0.000 0.976 484 T CA -0.164 61.959 62.100 0.038 0.000 0.956 484 T CB 1.445 70.338 68.868 0.041 0.000 1.113 484 T HN 0.118 nan 8.240 nan 0.000 0.554 485 S N -0.792 114.927 115.700 0.032 0.000 2.631 485 S HA 0.186 4.657 4.470 0.000 0.000 0.217 485 S C 0.445 175.041 174.600 -0.008 0.000 0.958 485 S CA -0.630 57.582 58.200 0.021 0.000 0.920 485 S CB -0.614 62.621 63.200 0.060 0.000 0.776 485 S HN 0.582 nan 8.310 nan 0.000 0.517 486 V N 3.675 123.539 119.914 -0.084 0.000 2.427 486 V HA 0.219 4.340 4.120 0.000 0.000 0.268 486 V C -1.355 174.662 176.094 -0.129 0.000 1.046 486 V CA -1.564 60.642 62.300 -0.156 0.000 0.970 486 V CB 0.795 32.347 31.823 -0.452 0.000 1.001 486 V HN 0.171 nan 8.190 nan 0.000 0.476 487 P HA -0.212 nan 4.420 nan 0.000 0.215 487 P C 1.853 179.156 177.300 0.005 0.000 1.157 487 P CA 1.570 64.667 63.100 -0.006 0.000 0.874 487 P CB -0.011 31.713 31.700 0.039 0.000 0.790 488 M N -2.664 116.934 119.600 -0.004 0.000 2.549 488 M HA -0.019 4.461 4.480 0.000 0.000 0.260 488 M C 1.158 177.327 176.300 -0.217 0.000 1.076 488 M CA 1.841 57.091 55.300 -0.083 0.000 1.090 488 M CB -0.875 31.628 32.600 -0.162 0.000 1.418 488 M HN -0.085 nan 8.290 nan 0.000 0.486 489 L N -0.071 121.003 121.223 -0.248 0.000 2.585 489 L HA 0.282 4.622 4.340 0.000 0.000 0.226 489 L C 0.937 177.688 176.870 -0.197 0.000 1.113 489 L CA -0.021 54.653 54.840 -0.276 0.000 0.876 489 L CB -0.076 41.740 42.059 -0.405 0.000 1.072 489 L HN 0.264 nan 8.230 nan 0.000 0.468 490 K N 0.000 120.313 120.400 -0.144 0.000 2.780 490 K HA 0.000 4.320 4.320 0.000 0.000 0.191 490 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 490 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 490 K HN 0.000 nan 8.250 nan 0.000 0.543