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 2hb6_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 0.000 174.669 174.700 -0.051 0.000 1.109 2 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 2 T CB 0.000 68.886 68.868 0.029 0.000 0.612 3 Q N 1.694 121.441 119.800 -0.090 0.000 2.245 3 Q HA 0.722 5.062 4.340 0.000 0.000 0.256 3 Q C -0.990 174.916 176.000 -0.158 0.000 0.942 3 Q CA -0.771 54.974 55.803 -0.096 0.000 0.896 3 Q CB 2.142 30.835 28.738 -0.076 0.000 1.272 3 Q HN 0.466 nan 8.270 nan 0.000 0.442 4 V N 4.276 124.106 119.914 -0.140 0.000 2.444 4 V HA 0.380 4.500 4.120 0.000 0.000 0.294 4 V C -0.939 175.090 176.094 -0.109 0.000 1.022 4 V CA -0.735 61.464 62.300 -0.169 0.000 0.850 4 V CB 1.632 33.346 31.823 -0.181 0.000 0.992 4 V HN 0.567 nan 8.190 nan 0.000 0.426 5 L N 6.560 127.726 121.223 -0.095 0.000 2.341 5 L HA 0.762 5.102 4.340 0.000 0.000 0.278 5 L C -0.603 176.239 176.870 -0.046 0.000 1.005 5 L CA -0.124 54.678 54.840 -0.063 0.000 0.818 5 L CB 2.049 44.076 42.059 -0.054 0.000 1.259 5 L HN 0.417 nan 8.230 nan 0.000 0.418 6 V N 5.711 125.601 119.914 -0.040 0.000 2.394 6 V HA 0.598 4.718 4.120 0.000 0.000 0.282 6 V C 0.109 176.201 176.094 -0.003 0.000 1.031 6 V CA -0.547 61.740 62.300 -0.022 0.000 0.881 6 V CB 1.259 33.061 31.823 -0.036 0.000 0.982 6 V HN 0.751 nan 8.190 nan 0.000 0.451 7 R N 2.795 123.302 120.500 0.011 0.000 2.711 7 R HA 0.416 4.756 4.340 0.000 0.000 0.284 7 R C -0.497 175.814 176.300 0.018 0.000 0.968 7 R CA -0.942 55.166 56.100 0.015 0.000 0.924 7 R CB 1.437 31.746 30.300 0.014 0.000 1.162 7 R HN 0.623 nan 8.270 nan 0.000 0.465 8 N N 1.152 119.863 118.700 0.017 0.000 2.555 8 N HA 0.225 4.965 4.740 0.000 0.000 0.244 8 N C -0.646 174.867 175.510 0.006 0.000 1.114 8 N CA 0.658 53.717 53.050 0.014 0.000 0.963 8 N CB 0.447 38.944 38.487 0.017 0.000 1.276 8 N HN 0.819 nan 8.380 nan 0.000 0.510 9 G N 2.234 111.034 108.800 -0.000 0.000 2.674 9 G HA2 -0.122 3.839 3.960 0.000 0.000 0.686 9 G HA3 -0.122 3.839 3.960 0.000 0.000 0.686 9 G C -0.485 174.422 174.900 0.012 0.000 1.195 9 G CA -0.879 44.219 45.100 -0.003 0.000 0.776 9 G HN 0.486 nan 8.290 nan 0.000 0.654 10 I N 1.544 122.120 120.570 0.009 0.000 2.668 10 I HA 0.201 4.371 4.170 0.000 0.000 0.285 10 I C 0.936 177.096 176.117 0.072 0.000 1.168 10 I CA 0.741 62.077 61.300 0.060 0.000 1.424 10 I CB 0.588 38.618 38.000 0.049 0.000 1.377 10 I HN 0.574 nan 8.210 nan 0.000 0.560 11 Q N 4.014 123.874 119.800 0.100 0.000 2.528 11 Q HA 0.720 5.060 4.340 0.000 0.000 0.289 11 Q C -0.606 175.394 176.000 -0.000 0.000 1.091 11 Q CA -0.955 54.868 55.803 0.033 0.000 0.797 11 Q CB 2.086 30.822 28.738 -0.003 0.000 1.466 11 Q HN 0.764 nan 8.270 nan 0.000 0.436 12 A N 0.496 123.291 122.820 -0.041 0.000 2.425 12 A HA 0.506 4.826 4.320 0.000 0.000 0.242 12 A C -0.017 177.456 177.584 -0.185 0.000 1.077 12 A CA -0.294 51.691 52.037 -0.087 0.000 0.781 12 A CB 0.049 19.014 19.000 -0.059 0.000 1.020 12 A HN 0.527 nan 8.150 nan 0.000 0.494 13 V N -0.341 119.429 119.914 -0.239 0.000 3.096 13 V HA 0.900 5.020 4.120 0.000 0.000 0.319 13 V C 0.821 176.830 176.094 -0.142 0.000 1.103 13 V CA -0.312 61.836 62.300 -0.253 0.000 1.016 13 V CB 0.803 32.401 31.823 -0.376 0.000 1.090 13 V HN 1.389 nan 8.190 nan 0.000 0.449 14 G N 0.271 109.000 108.800 -0.117 0.000 2.712 14 G HA2 0.246 4.206 3.960 0.000 0.000 0.258 14 G HA3 0.246 4.206 3.960 0.000 0.000 0.258 14 G C -0.361 174.499 174.900 -0.067 0.000 1.241 14 G CA -0.284 44.768 45.100 -0.081 0.000 0.923 14 G HN 0.868 nan 8.290 nan 0.000 0.548 15 D N -0.401 119.968 120.400 -0.051 0.000 2.344 15 D HA 0.508 5.149 4.640 0.000 0.000 0.244 15 D C 0.759 177.036 176.300 -0.038 0.000 1.134 15 D CA 1.562 55.538 54.000 -0.041 0.000 0.930 15 D CB 1.197 41.977 40.800 -0.033 0.000 1.175 15 D HN 0.913 nan 8.370 nan 0.000 0.437 16 G N -0.134 108.648 108.800 -0.030 0.000 2.525 16 G HA2 0.005 3.965 3.960 0.000 0.000 0.685 16 G HA3 0.005 3.965 3.960 0.000 0.000 0.685 16 G C -0.965 173.923 174.900 -0.021 0.000 1.285 16 G CA -1.068 44.017 45.100 -0.024 0.000 0.849 16 G HN 0.417 nan 8.290 nan 0.000 0.653 17 L N 1.258 122.475 121.223 -0.010 0.000 2.628 17 L HA 0.506 4.846 4.340 0.000 0.000 0.274 17 L C 0.836 177.703 176.870 -0.006 0.000 1.209 17 L CA 0.898 55.737 54.840 -0.001 0.000 0.930 17 L CB 0.142 42.208 42.059 0.013 0.000 1.183 17 L HN 0.690 nan 8.230 nan 0.000 0.492 18 T N 3.964 118.523 114.554 0.009 0.000 2.829 18 T HA 0.381 4.731 4.350 0.000 0.000 0.280 18 T C -0.450 174.276 174.700 0.043 0.000 0.999 18 T CA -0.504 61.605 62.100 0.015 0.000 0.983 18 T CB 1.427 70.315 68.868 0.033 0.000 0.968 18 T HN 0.668 nan 8.240 nan 0.000 0.446 19 S N 2.520 118.212 115.700 -0.012 0.000 2.462 19 S HA 0.653 5.123 4.470 0.000 0.000 0.294 19 S C -0.798 173.758 174.600 -0.073 0.000 1.144 19 S CA -0.799 57.382 58.200 -0.032 0.000 1.088 19 S CB 0.323 63.543 63.200 0.034 0.000 1.009 19 S HN 0.547 nan 8.310 nan 0.000 0.484 20 L N 6.352 127.491 121.223 -0.140 0.000 2.313 20 L HA 0.719 5.059 4.340 0.000 0.000 0.283 20 L C -1.374 175.391 176.870 -0.176 0.000 1.013 20 L CA -0.276 54.486 54.840 -0.131 0.000 0.816 20 L CB 1.144 43.203 42.059 0.001 0.000 1.236 20 L HN 0.721 nan 8.230 nan 0.000 0.419 21 I N 6.380 126.808 120.570 -0.238 0.000 2.447 21 I HA 0.411 4.581 4.170 0.000 0.000 0.287 21 I C -0.691 175.452 176.117 0.043 0.000 1.023 21 I CA -0.349 60.883 61.300 -0.113 0.000 1.083 21 I CB 1.740 39.601 38.000 -0.231 0.000 1.245 21 I HN 0.511 nan 8.210 nan 0.000 0.434 22 I N 6.836 127.517 120.570 0.185 0.000 2.359 22 I HA 0.481 4.651 4.170 0.000 0.000 0.294 22 I C -0.596 175.709 176.117 0.313 0.000 0.987 22 I CA -0.803 60.671 61.300 0.290 0.000 1.225 22 I CB 1.684 39.972 38.000 0.479 0.000 1.366 22 I HN 0.169 nan 8.210 nan 0.000 0.466 23 V N 4.516 124.611 119.914 0.301 0.000 2.638 23 V HA 0.936 5.057 4.120 0.000 0.000 0.306 23 V C 0.076 176.351 176.094 0.302 0.000 1.052 23 V CA -0.475 61.981 62.300 0.261 0.000 0.885 23 V CB 1.699 33.647 31.823 0.208 0.000 0.999 23 V HN 0.982 nan 8.190 nan 0.000 0.424 24 G N 2.692 111.647 108.800 0.257 0.000 2.616 24 G HA2 0.438 4.398 3.960 0.000 0.000 0.294 24 G HA3 0.438 4.398 3.960 0.000 0.000 0.294 24 G C -1.449 173.559 174.900 0.180 0.000 1.489 24 G CA -0.983 44.278 45.100 0.269 0.000 0.836 24 G HN 0.566 nan 8.290 nan 0.000 0.527 25 K N 0.421 120.930 120.400 0.182 0.000 2.414 25 K HA 0.080 4.400 4.320 0.000 0.000 0.272 25 K C 1.320 177.972 176.600 0.086 0.000 0.993 25 K CA -0.241 56.122 56.287 0.127 0.000 0.964 25 K CB 1.237 33.818 32.500 0.135 0.000 0.925 25 K HN 0.482 nan 8.250 nan 0.000 0.487 26 K N 1.777 122.212 120.400 0.057 0.000 2.059 26 K HA -0.226 4.095 4.320 0.000 0.000 0.212 26 K C 1.913 178.519 176.600 0.010 0.000 1.050 26 K CA 2.377 58.677 56.287 0.022 0.000 0.927 26 K CB -0.325 32.182 32.500 0.012 0.000 0.714 26 K HN 0.670 nan 8.250 nan 0.000 0.447 27 S N -0.854 114.859 115.700 0.022 0.000 2.402 27 S HA -0.098 4.372 4.470 0.000 0.000 0.229 27 S C 2.025 176.631 174.600 0.011 0.000 1.021 27 S CA 1.247 59.456 58.200 0.014 0.000 0.974 27 S CB -0.557 62.656 63.200 0.021 0.000 0.800 27 S HN 0.075 nan 8.310 nan 0.000 0.484 28 V N 2.133 122.062 119.914 0.025 0.000 2.323 28 V HA -0.030 4.091 4.120 0.000 0.000 0.244 28 V C 2.560 178.619 176.094 -0.058 0.000 1.041 28 V CA 1.548 63.853 62.300 0.010 0.000 1.025 28 V CB -0.847 31.018 31.823 0.070 0.000 0.656 28 V HN 0.446 nan 8.190 nan 0.000 0.451 29 L N -0.416 120.787 121.223 -0.032 0.000 2.083 29 L HA -0.209 4.131 4.340 0.000 0.000 0.209 29 L C 2.566 179.435 176.870 -0.002 0.000 1.083 29 L CA 1.619 56.436 54.840 -0.039 0.000 0.752 29 L CB -0.641 41.438 42.059 0.034 0.000 0.899 29 L HN 0.288 nan 8.230 nan 0.000 0.433 30 K N 0.296 120.682 120.400 -0.023 0.000 2.152 30 K HA -0.162 4.158 4.320 0.000 0.000 0.206 30 K C 1.380 177.991 176.600 0.019 0.000 1.048 30 K CA 1.588 57.866 56.287 -0.015 0.000 0.933 30 K CB -0.155 32.331 32.500 -0.025 0.000 0.721 30 K HN 0.457 nan 8.250 nan 0.000 0.447 31 N N -0.109 118.588 118.700 -0.005 0.000 2.336 31 N HA 0.021 4.761 4.740 0.000 0.000 0.189 31 N C -0.769 174.722 175.510 -0.031 0.000 1.113 31 N CA -0.368 52.678 53.050 -0.006 0.000 0.858 31 N CB 0.761 39.240 38.487 -0.014 0.000 0.970 31 N HN -0.146 nan 8.380 nan 0.000 0.471 32 V N 1.859 121.730 119.914 -0.072 0.000 2.521 32 V HA 0.035 4.155 4.120 0.000 0.000 0.286 32 V C 0.477 176.593 176.094 0.037 0.000 1.034 32 V CA 0.115 62.297 62.300 -0.196 0.000 1.045 32 V CB 0.991 32.449 31.823 -0.609 0.000 0.974 32 V HN 0.136 nan 8.190 nan 0.000 0.480 33 T N 6.189 120.753 114.554 0.016 0.000 2.817 33 T HA 0.274 4.624 4.350 0.000 0.000 0.293 33 T C -0.151 174.639 174.700 0.149 0.000 0.964 33 T CA -0.092 62.074 62.100 0.109 0.000 1.085 33 T CB 0.296 69.210 68.868 0.076 0.000 0.921 33 T HN 0.436 nan 8.240 nan 0.000 0.502 34 F N 5.392 125.348 119.950 0.009 0.000 2.651 34 F HA 0.247 4.774 4.527 0.000 0.000 0.347 34 F C 0.797 176.582 175.800 -0.025 0.000 1.284 34 F CA -0.346 57.609 58.000 -0.075 0.000 1.175 34 F CB -0.492 38.414 39.000 -0.156 0.000 1.542 34 F HN 0.664 nan 8.300 nan 0.000 0.661 35 E N 2.960 123.061 120.200 -0.166 0.000 2.423 35 E HA 0.613 4.963 4.350 0.000 0.000 0.280 35 E C 0.220 176.744 176.600 -0.126 0.000 1.030 35 E CA -0.659 55.668 56.400 -0.122 0.000 0.812 35 E CB 1.092 30.789 29.700 -0.006 0.000 1.313 35 E HN 0.626 nan 8.360 nan 0.000 0.456 36 G N 2.099 110.838 108.800 -0.102 0.000 2.550 36 G HA2 -0.406 3.554 3.960 0.000 0.000 0.277 36 G HA3 -0.406 3.554 3.960 0.000 0.000 0.277 36 G C 0.546 175.398 174.900 -0.080 0.000 1.190 36 G CA 0.553 45.616 45.100 -0.061 0.000 0.971 36 G HN 0.624 nan 8.290 nan 0.000 0.559 37 K N -0.614 119.772 120.400 -0.022 0.000 2.097 37 K HA 0.084 4.404 4.320 0.000 0.000 0.206 37 K C 2.326 178.923 176.600 -0.004 0.000 1.049 37 K CA 1.764 58.045 56.287 -0.009 0.000 0.933 37 K CB -0.206 32.311 32.500 0.028 0.000 0.717 37 K HN 0.331 nan 8.250 nan 0.000 0.442 38 F N 2.500 122.362 119.950 -0.147 0.000 2.075 38 F HA -0.196 4.332 4.527 0.000 0.000 0.297 38 F C 2.178 177.737 175.800 -0.401 0.000 1.113 38 F CA 1.563 59.446 58.000 -0.195 0.000 1.218 38 F CB -0.334 38.601 39.000 -0.108 0.000 0.984 38 F HN -0.154 nan 8.300 nan 0.000 0.472 39 K N 0.456 120.370 120.400 -0.811 0.000 2.059 39 K HA -0.317 4.003 4.320 0.000 0.000 0.212 39 K C 2.259 178.470 176.600 -0.648 0.000 1.050 39 K CA 2.130 57.696 56.287 -1.202 0.000 0.927 39 K CB -0.558 31.406 32.500 -0.893 0.000 0.714 39 K HN 0.535 nan 8.250 nan 0.000 0.447 40 E N -0.034 119.948 120.200 -0.363 0.000 2.085 40 E HA -0.179 4.171 4.350 0.000 0.000 0.194 40 E C 1.865 178.357 176.600 -0.179 0.000 0.994 40 E CA 1.467 57.742 56.400 -0.208 0.000 0.801 40 E CB 0.111 29.737 29.700 -0.122 0.000 0.743 40 E HN 0.215 nan 8.360 nan 0.000 0.453 41 V N 0.599 120.406 119.914 -0.178 0.000 2.407 41 V HA -0.130 3.990 4.120 0.000 0.000 0.245 41 V C 2.240 178.261 176.094 -0.120 0.000 1.041 41 V CA 1.698 63.947 62.300 -0.085 0.000 1.040 41 V CB -0.148 31.674 31.823 -0.002 0.000 0.671 41 V HN 0.433 nan 8.190 nan 0.000 0.455 42 A N -1.387 121.238 122.820 -0.326 0.000 2.132 42 A HA -0.109 4.212 4.320 0.000 0.000 0.213 42 A C 2.077 179.665 177.584 0.007 0.000 1.154 42 A CA 0.962 52.886 52.037 -0.189 0.000 0.753 42 A CB -0.314 18.336 19.000 -0.583 0.000 0.826 42 A HN 0.543 nan 8.150 nan 0.000 0.469 43 Q N 0.389 120.144 119.800 -0.074 0.000 2.364 43 Q HA -0.150 4.190 4.340 0.000 0.000 0.207 43 Q C 1.487 177.451 176.000 -0.060 0.000 0.970 43 Q CA 1.150 56.996 55.803 0.072 0.000 0.888 43 Q CB 0.000 28.758 28.738 0.033 0.000 0.951 43 Q HN 0.608 nan 8.270 nan 0.000 0.469 44 K N -0.420 119.834 120.400 -0.244 0.000 2.160 44 K HA -0.170 4.151 4.320 0.000 0.000 0.206 44 K C 1.166 177.408 176.600 -0.597 0.000 1.047 44 K CA 1.360 57.322 56.287 -0.542 0.000 0.930 44 K CB -0.181 31.758 32.500 -0.935 0.000 0.720 44 K HN 0.281 nan 8.250 nan 0.000 0.450 45 F N 0.407 120.383 119.950 0.044 0.000 2.637 45 F HA 0.146 4.673 4.527 0.000 0.000 0.284 45 F C 0.858 176.717 175.800 0.097 0.000 1.105 45 F CA -0.407 57.639 58.000 0.077 0.000 1.356 45 F CB 0.347 39.385 39.000 0.064 0.000 1.096 45 F HN -0.354 nan 8.300 nan 0.000 0.616 46 V N 0.765 120.838 119.914 0.265 0.000 2.398 46 V HA 0.209 4.329 4.120 0.000 0.000 0.286 46 V C 0.812 176.933 176.094 0.045 0.000 1.026 46 V CA -0.247 62.151 62.300 0.163 0.000 0.868 46 V CB 1.261 33.212 31.823 0.212 0.000 0.982 46 V HN 0.180 nan 8.190 nan 0.000 0.443 47 T N 3.788 118.330 114.554 -0.020 0.000 2.643 47 T HA -0.073 4.277 4.350 0.000 0.000 0.264 47 T C 0.398 175.069 174.700 -0.048 0.000 1.045 47 T CA 2.045 64.135 62.100 -0.017 0.000 1.155 47 T CB -0.088 68.771 68.868 -0.016 0.000 0.863 47 T HN 0.989 nan 8.240 nan 0.000 0.420 48 D N -2.271 118.000 120.400 -0.217 0.000 2.825 48 D HA 0.462 5.102 4.640 0.000 0.000 0.327 48 D C 1.125 177.062 176.300 -0.605 0.000 1.277 48 D CA -0.188 53.671 54.000 -0.236 0.000 0.950 48 D CB 0.111 40.893 40.800 -0.031 0.000 1.438 48 D HN 0.030 nan 8.370 nan 0.000 0.526 49 G N -0.791 107.868 108.800 -0.236 0.000 2.432 49 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 49 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 49 G C 0.777 175.678 174.900 0.002 0.000 1.135 49 G CA 0.953 46.012 45.100 -0.068 0.000 0.767 49 G HN 0.495 nan 8.290 nan 0.000 0.550 50 D N 0.786 121.174 120.400 -0.020 0.000 2.097 50 D HA -0.118 4.522 4.640 0.000 0.000 0.197 50 D C 2.999 179.280 176.300 -0.031 0.000 0.984 50 D CA 1.620 55.617 54.000 -0.006 0.000 0.826 50 D CB -0.371 40.426 40.800 -0.006 0.000 0.973 50 D HN 0.460 nan 8.370 nan 0.000 0.460 51 S N 0.343 116.005 115.700 -0.065 0.000 2.382 51 S HA -0.170 4.300 4.470 0.000 0.000 0.228 51 S C 2.050 176.617 174.600 -0.055 0.000 1.027 51 S CA 0.607 58.768 58.200 -0.065 0.000 0.991 51 S CB -0.960 62.200 63.200 -0.067 0.000 0.823 51 S HN 0.512 nan 8.310 nan 0.000 0.469 52 W N 3.182 124.308 121.300 -0.290 0.000 2.315 52 W HA -0.200 4.460 4.660 0.000 0.000 0.323 52 W C 1.724 178.189 176.519 -0.090 0.000 1.233 52 W CA 1.862 59.078 57.345 -0.216 0.000 1.267 52 W CB -0.739 28.523 29.460 -0.329 0.000 1.160 52 W HN 0.353 nan 8.180 nan 0.000 0.474 53 N N 0.348 119.018 118.700 -0.051 0.000 2.166 53 N HA -0.179 4.561 4.740 0.000 0.000 0.186 53 N C 1.951 177.357 175.510 -0.173 0.000 1.019 53 N CA 1.716 54.687 53.050 -0.131 0.000 0.856 53 N CB -0.879 37.621 38.487 0.021 0.000 0.993 53 N HN 0.118 nan 8.380 nan 0.000 0.426 54 S N 1.223 116.849 115.700 -0.125 0.000 2.359 54 S HA -0.117 4.353 4.470 0.000 0.000 0.224 54 S C 1.941 176.440 174.600 -0.167 0.000 1.035 54 S CA 1.042 59.172 58.200 -0.115 0.000 1.018 54 S CB -0.147 63.006 63.200 -0.078 0.000 0.876 54 S HN 0.302 nan 8.310 nan 0.000 0.448 55 M N 0.635 120.105 119.600 -0.217 0.000 2.086 55 M HA -0.079 4.401 4.480 0.000 0.000 0.261 55 M C 1.714 177.804 176.300 -0.351 0.000 1.067 55 M CA 1.668 56.810 55.300 -0.263 0.000 1.116 55 M CB -0.311 32.135 32.600 -0.258 0.000 1.348 55 M HN 0.326 nan 8.290 nan 0.000 0.407 56 I N 0.385 120.664 120.570 -0.485 0.000 2.264 56 I HA -0.250 3.920 4.170 0.000 0.000 0.248 56 I C 2.396 178.351 176.117 -0.271 0.000 1.111 56 I CA 1.350 62.376 61.300 -0.456 0.000 1.382 56 I CB -1.711 35.932 38.000 -0.594 0.000 1.060 56 I HN 0.350 nan 8.210 nan 0.000 0.418 57 S N 0.653 116.224 115.700 -0.215 0.000 2.370 57 S HA -0.147 4.323 4.470 0.000 0.000 0.226 57 S C 2.047 176.569 174.600 -0.130 0.000 1.033 57 S CA 1.073 59.189 58.200 -0.140 0.000 1.011 57 S CB -0.148 62.988 63.200 -0.106 0.000 0.852 57 S HN 0.395 nan 8.310 nan 0.000 0.457 58 R N 0.483 120.892 120.500 -0.151 0.000 2.090 58 R HA 0.195 4.535 4.340 0.000 0.000 0.228 58 R C 0.897 177.110 176.300 -0.145 0.000 1.110 58 R CA 0.296 56.319 56.100 -0.128 0.000 0.973 58 R CB -0.582 29.642 30.300 -0.126 0.000 0.869 58 R HN 0.397 nan 8.270 nan 0.000 0.440 59 I N 3.707 124.142 120.570 -0.226 0.000 2.692 59 I HA -0.009 4.161 4.170 0.000 0.000 0.284 59 I C -1.512 174.532 176.117 -0.121 0.000 1.159 59 I CA -1.519 59.608 61.300 -0.288 0.000 1.423 59 I CB 0.803 38.522 38.000 -0.467 0.000 1.380 59 I HN -0.004 nan 8.210 nan 0.000 0.580 60 P HA 0.041 nan 4.420 nan 0.000 0.293 60 P C 0.243 177.551 177.300 0.012 0.000 1.298 60 P CA -0.281 62.826 63.100 0.011 0.000 0.757 60 P CB 0.427 32.160 31.700 0.055 0.000 1.262 61 A N -0.482 122.348 122.820 0.018 0.000 2.076 61 A HA -0.019 4.301 4.320 0.000 0.000 0.220 61 A C 1.057 178.662 177.584 0.035 0.000 1.160 61 A CA 1.936 53.985 52.037 0.020 0.000 0.653 61 A CB -1.036 17.976 19.000 0.019 0.000 0.801 61 A HN 0.784 nan 8.150 nan 0.000 0.455 62 S N -4.429 111.303 115.700 0.054 0.000 2.597 62 S HA 0.622 5.092 4.470 0.000 0.000 0.274 62 S C -0.417 174.238 174.600 0.091 0.000 1.132 62 S CA 0.421 58.661 58.200 0.067 0.000 0.835 62 S CB 0.804 64.034 63.200 0.049 0.000 1.092 62 S HN 2.126 nan 8.310 nan 0.000 0.457 63 G N 0.890 109.741 108.800 0.085 0.000 2.357 63 G HA2 0.398 4.358 3.960 0.000 0.000 0.289 63 G HA3 0.398 4.358 3.960 0.000 0.000 0.289 63 G C -1.804 173.122 174.900 0.043 0.000 1.302 63 G CA -0.556 44.573 45.100 0.049 0.000 0.936 63 G HN 0.916 nan 8.290 nan 0.000 0.513 64 R N 0.143 120.579 120.500 -0.106 0.000 2.575 64 R HA 0.669 5.009 4.340 0.000 0.000 0.293 64 R C -1.538 174.602 176.300 -0.267 0.000 0.983 64 R CA -0.709 55.355 56.100 -0.061 0.000 0.887 64 R CB 1.200 31.470 30.300 -0.050 0.000 1.184 64 R HN 0.717 nan 8.270 nan 0.000 0.445 65 H N 3.880 123.006 119.070 0.093 0.000 2.744 65 H HA 0.344 4.900 4.556 0.000 0.000 0.339 65 H C -2.318 173.045 175.328 0.058 0.000 1.004 65 H CA -1.632 54.456 56.048 0.065 0.000 1.257 65 H CB 2.064 31.843 29.762 0.028 0.000 1.552 65 H HN 0.420 nan 8.280 nan 0.000 0.522 66 P HA 0.056 nan 4.420 nan 0.000 0.276 66 P C 0.043 177.305 177.300 -0.064 0.000 1.230 66 P CA -0.177 62.843 63.100 -0.134 0.000 0.776 66 P CB 1.558 33.185 31.700 -0.122 0.000 0.888 67 L N 1.484 122.625 121.223 -0.136 0.000 2.808 67 L HA 0.325 4.665 4.340 0.000 0.000 0.246 67 L C 1.010 177.934 176.870 0.089 0.000 1.153 67 L CA 0.126 54.968 54.840 0.004 0.000 0.956 67 L CB -0.286 41.786 42.059 0.021 0.000 1.270 67 L HN 0.596 nan 8.230 nan 0.000 0.528 68 H N -1.369 117.620 119.070 -0.135 0.000 2.935 68 H HA 0.028 4.585 4.556 0.000 0.000 0.297 68 H C -0.414 174.855 175.328 -0.098 0.000 1.423 68 H CA -0.501 55.506 56.048 -0.069 0.000 1.161 68 H CB 1.223 30.885 29.762 -0.167 0.000 1.841 68 H HN 0.066 nan 8.280 nan 0.000 0.506 69 Y N 1.187 121.180 120.300 -0.512 0.000 2.509 69 Y HA 0.057 4.607 4.550 0.000 0.000 0.293 69 Y C 1.248 177.121 175.900 -0.045 0.000 1.133 69 Y CA 1.647 59.603 58.100 -0.241 0.000 1.283 69 Y CB 0.179 38.492 38.460 -0.245 0.000 1.001 69 Y HN 0.685 nan 8.280 nan 0.000 0.555 70 E N -1.224 118.875 120.200 -0.168 0.000 2.560 70 E HA 0.125 4.475 4.350 0.000 0.000 0.190 70 E C 0.873 177.480 176.600 0.011 0.000 0.956 70 E CA 0.177 56.567 56.400 -0.017 0.000 1.515 70 E CB -0.936 28.765 29.700 0.002 0.000 1.930 70 E HN 0.426 nan 8.360 nan 0.000 0.939 71 L N 1.170 122.387 121.223 -0.009 0.000 2.554 71 L HA 0.537 4.877 4.340 0.000 0.000 0.225 71 L C 0.691 177.293 176.870 -0.445 0.000 1.104 71 L CA 0.418 55.120 54.840 -0.228 0.000 0.866 71 L CB 0.881 42.712 42.059 -0.379 0.000 1.047 71 L HN 0.250 nan 8.230 nan 0.000 0.468 72 A N -1.161 121.307 122.820 -0.587 0.000 2.539 72 A HA 0.766 5.086 4.320 0.000 0.000 0.296 72 A C -1.515 175.716 177.584 -0.588 0.000 1.073 72 A CA -0.372 51.267 52.037 -0.663 0.000 0.700 72 A CB 1.048 19.250 19.000 -1.329 0.000 1.296 72 A HN 0.220 nan 8.150 nan 0.000 0.405 73 H N -0.678 118.309 119.070 -0.140 0.000 2.996 73 H HA 0.585 5.141 4.556 0.000 0.000 0.368 73 H C -1.334 174.035 175.328 0.068 0.000 1.185 73 H CA -0.472 55.566 56.048 -0.016 0.000 1.160 73 H CB 1.810 31.561 29.762 -0.017 0.000 1.820 73 H HN 0.639 nan 8.280 nan 0.000 0.547 74 L N 3.075 124.446 121.223 0.245 0.000 2.296 74 L HA 0.538 4.878 4.340 0.000 0.000 0.286 74 L C -1.264 175.751 176.870 0.241 0.000 1.023 74 L CA -0.220 54.780 54.840 0.266 0.000 0.812 74 L CB 0.531 42.746 42.059 0.260 0.000 1.223 74 L HN 0.602 nan 8.230 nan 0.000 0.421 75 I N 4.686 125.385 120.570 0.216 0.000 2.312 75 I HA 0.272 4.442 4.170 0.000 0.000 0.290 75 I C -0.146 176.064 176.117 0.155 0.000 1.008 75 I CA -0.282 61.115 61.300 0.162 0.000 1.226 75 I CB 1.397 39.470 38.000 0.123 0.000 1.371 75 I HN 0.576 nan 8.210 nan 0.000 0.468 76 T N 6.063 120.702 114.554 0.142 0.000 2.743 76 T HA 0.342 4.692 4.350 0.000 0.000 0.293 76 T C 0.070 174.817 174.700 0.078 0.000 0.945 76 T CA -0.402 61.764 62.100 0.109 0.000 1.030 76 T CB 1.222 70.147 68.868 0.095 0.000 0.912 76 T HN 0.157 nan 8.240 nan 0.000 0.483 77 V N 7.362 127.317 119.914 0.067 0.000 2.481 77 V HA 0.334 4.454 4.120 0.000 0.000 0.286 77 V C -1.900 174.230 176.094 0.060 0.000 1.042 77 V CA -2.234 60.093 62.300 0.044 0.000 0.928 77 V CB 1.060 32.889 31.823 0.010 0.000 0.986 77 V HN 0.706 nan 8.190 nan 0.000 0.462 78 P HA 0.114 nan 4.420 nan 0.000 0.269 78 P C 0.047 177.385 177.300 0.063 0.000 1.209 78 P CA 0.020 63.152 63.100 0.053 0.000 0.776 78 P CB 1.104 32.833 31.700 0.047 0.000 0.876 79 D N 0.871 121.304 120.400 0.054 0.000 2.137 79 D HA -0.007 4.633 4.640 0.000 0.000 0.202 79 D C 0.899 177.229 176.300 0.049 0.000 0.970 79 D CA 0.840 54.872 54.000 0.054 0.000 0.837 79 D CB 0.164 40.990 40.800 0.042 0.000 0.981 79 D HN 0.441 nan 8.370 nan 0.000 0.475 80 A N 0.774 123.618 122.820 0.040 0.000 2.371 80 A HA 0.459 4.779 4.320 0.000 0.000 0.257 80 A C 0.251 177.859 177.584 0.040 0.000 1.089 80 A CA -0.111 51.947 52.037 0.035 0.000 0.794 80 A CB 0.597 19.613 19.000 0.027 0.000 1.029 80 A HN 0.154 nan 8.150 nan 0.000 0.488 81 S N 0.474 116.197 115.700 0.038 0.000 2.550 81 S HA 0.669 5.139 4.470 0.000 0.000 0.270 81 S C -0.285 174.335 174.600 0.033 0.000 1.145 81 S CA -0.091 58.133 58.200 0.040 0.000 0.852 81 S CB 1.000 64.231 63.200 0.051 0.000 1.119 81 S HN 1.752 nan 8.310 nan 0.000 0.465 82 S N 1.170 116.889 115.700 0.032 0.000 2.624 82 S HA 0.335 4.806 4.470 0.000 0.000 0.263 82 S C 1.366 175.985 174.600 0.033 0.000 1.287 82 S CA -0.516 57.700 58.200 0.027 0.000 0.990 82 S CB 0.522 63.736 63.200 0.022 0.000 0.950 82 S HN 1.047 nan 8.310 nan 0.000 0.561 83 R N 0.256 120.771 120.500 0.026 0.000 2.148 83 R HA 0.034 4.374 4.340 0.000 0.000 0.227 83 R C 1.806 178.131 176.300 0.042 0.000 1.103 83 R CA 1.351 57.468 56.100 0.029 0.000 0.983 83 R CB -1.215 29.097 30.300 0.019 0.000 0.874 83 R HN 0.705 nan 8.270 nan 0.000 0.451 84 G N 0.800 109.626 108.800 0.043 0.000 2.712 84 G HA2 -0.156 3.804 3.960 0.000 0.000 0.212 84 G HA3 -0.156 3.804 3.960 0.000 0.000 0.212 84 G C 0.380 175.387 174.900 0.179 0.000 1.142 84 G CA -0.176 44.967 45.100 0.072 0.000 0.789 84 G HN 0.253 nan 8.290 nan 0.000 0.535 85 N N -0.131 118.638 118.700 0.114 0.000 2.448 85 N HA 0.303 5.043 4.740 0.000 0.000 0.274 85 N C -0.166 175.389 175.510 0.075 0.000 1.239 85 N CA -0.251 52.857 53.050 0.095 0.000 0.982 85 N CB 1.153 39.677 38.487 0.062 0.000 1.199 85 N HN -0.063 nan 8.380 nan 0.000 0.576 86 T N 0.140 114.734 114.554 0.067 0.000 2.837 86 T HA 0.403 4.753 4.350 0.000 0.000 0.285 86 T C -1.776 172.967 174.700 0.072 0.000 0.984 86 T CA -1.846 60.293 62.100 0.065 0.000 1.049 86 T CB 0.953 69.869 68.868 0.081 0.000 0.947 86 T HN 0.376 nan 8.240 nan 0.000 0.472 87 P HA -0.029 nan 4.420 nan 0.000 0.230 87 P C 1.458 178.804 177.300 0.077 0.000 1.158 87 P CA 0.820 63.953 63.100 0.056 0.000 0.769 87 P CB -0.267 31.454 31.700 0.034 0.000 0.807 88 T N -3.242 111.364 114.554 0.086 0.000 2.915 88 T HA -0.151 4.200 4.350 0.000 0.000 0.269 88 T C 1.090 175.948 174.700 0.263 0.000 1.071 88 T CA 1.068 63.264 62.100 0.159 0.000 1.132 88 T CB -1.505 67.434 68.868 0.117 0.000 0.878 88 T HN 0.124 nan 8.240 nan 0.000 0.479 89 N N 0.407 119.210 118.700 0.172 0.000 2.725 89 N HA -0.213 4.527 4.740 0.000 0.000 0.249 89 N C 0.970 176.547 175.510 0.111 0.000 1.103 89 N CA 0.185 53.323 53.050 0.147 0.000 0.707 89 N CB -1.125 37.429 38.487 0.111 0.000 1.043 89 N HN 0.664 nan 8.380 nan 0.000 0.553 90 A N -0.570 122.315 122.820 0.108 0.000 1.972 90 A HA -0.177 4.143 4.320 0.000 0.000 0.219 90 A C 1.557 179.084 177.584 -0.095 0.000 1.169 90 A CA 1.732 53.750 52.037 -0.031 0.000 0.635 90 A CB -0.468 18.521 19.000 -0.017 0.000 0.810 90 A HN 0.610 nan 8.150 nan 0.000 0.446 91 H N -0.141 118.937 119.070 0.013 0.000 2.457 91 H HA -0.059 4.497 4.556 0.000 0.000 0.297 91 H C 2.407 177.772 175.328 0.062 0.000 1.092 91 H CA 1.483 57.550 56.048 0.031 0.000 1.309 91 H CB -0.184 29.580 29.762 0.004 0.000 1.382 91 H HN 0.456 nan 8.280 nan 0.000 0.535 92 S N -0.019 115.759 115.700 0.131 0.000 2.382 92 S HA -0.115 4.355 4.470 0.000 0.000 0.228 92 S C 2.165 176.786 174.600 0.036 0.000 1.027 92 S CA 1.117 59.361 58.200 0.074 0.000 0.991 92 S CB -0.169 63.058 63.200 0.045 0.000 0.823 92 S HN 0.317 nan 8.310 nan 0.000 0.469 93 I N 0.007 120.571 120.570 -0.011 0.000 2.142 93 I HA -0.228 3.942 4.170 0.000 0.000 0.240 93 I C 2.238 178.366 176.117 0.017 0.000 1.078 93 I CA 1.548 62.829 61.300 -0.032 0.000 1.343 93 I CB -0.444 37.487 38.000 -0.116 0.000 1.046 93 I HN 0.258 nan 8.210 nan 0.000 0.405 94 Y N 1.887 122.146 120.300 -0.068 0.000 2.114 94 Y HA -0.375 4.175 4.550 0.000 0.000 0.282 94 Y C 2.703 178.581 175.900 -0.035 0.000 1.165 94 Y CA 2.220 60.288 58.100 -0.053 0.000 1.148 94 Y CB -0.235 38.198 38.460 -0.045 0.000 0.972 94 Y HN 0.009 nan 8.280 nan 0.000 0.504 95 K N -0.166 120.324 120.400 0.151 0.000 2.074 95 K HA -0.222 4.098 4.320 0.000 0.000 0.209 95 K C 1.780 178.346 176.600 -0.056 0.000 1.048 95 K CA 1.966 58.290 56.287 0.063 0.000 0.926 95 K CB -0.092 32.462 32.500 0.090 0.000 0.713 95 K HN 0.316 nan 8.250 nan 0.000 0.444 96 E N 0.341 120.508 120.200 -0.055 0.000 2.230 96 E HA -0.105 4.245 4.350 0.000 0.000 0.192 96 E C 1.880 178.395 176.600 -0.142 0.000 0.987 96 E CA 0.516 56.868 56.400 -0.081 0.000 0.841 96 E CB -0.003 29.675 29.700 -0.037 0.000 0.783 96 E HN 0.272 nan 8.360 nan 0.000 0.481 97 L N 1.059 122.184 121.223 -0.164 0.000 2.168 97 L HA 0.061 4.401 4.340 0.000 0.000 0.203 97 L C 2.126 178.806 176.870 -0.317 0.000 1.078 97 L CA 1.413 56.139 54.840 -0.190 0.000 0.780 97 L CB -0.282 41.720 42.059 -0.096 0.000 0.939 97 L HN -0.171 nan 8.230 nan 0.000 0.451 98 K N 0.568 120.695 120.400 -0.456 0.000 2.089 98 K HA -0.126 4.194 4.320 0.000 0.000 0.210 98 K C -0.631 175.759 176.600 -0.350 0.000 1.048 98 K CA 2.155 58.122 56.287 -0.533 0.000 0.926 98 K CB -1.521 30.472 32.500 -0.845 0.000 0.714 98 K HN 0.297 nan 8.250 nan 0.000 0.448 99 P HA -0.016 nan 4.420 nan 0.000 0.226 99 P C -0.252 176.885 177.300 -0.273 0.000 1.153 99 P CA 0.622 63.587 63.100 -0.225 0.000 0.777 99 P CB 0.029 31.625 31.700 -0.174 0.000 0.794 100 I N 0.986 121.338 120.570 -0.364 0.000 2.598 100 I HA -0.014 4.156 4.170 0.000 0.000 0.284 100 I C 0.527 176.292 176.117 -0.587 0.000 1.140 100 I CA 0.225 61.230 61.300 -0.493 0.000 1.420 100 I CB 0.043 37.672 38.000 -0.618 0.000 1.387 100 I HN -0.041 nan 8.210 nan 0.000 0.553 101 N N 5.992 124.396 118.700 -0.493 0.000 2.417 101 N HA 0.399 5.139 4.740 0.000 0.000 0.300 101 N C -1.102 174.097 175.510 -0.518 0.000 1.102 101 N CA -0.541 52.226 53.050 -0.472 0.000 0.886 101 N CB 1.477 39.846 38.487 -0.197 0.000 1.203 101 N HN 0.254 nan 8.380 nan 0.000 0.496 102 Y N 0.154 120.461 120.300 0.011 0.000 2.361 102 Y HA 0.403 4.953 4.550 0.000 0.000 0.332 102 Y C -1.662 174.259 175.900 0.036 0.000 1.101 102 Y CA -2.167 55.952 58.100 0.032 0.000 1.137 102 Y CB 0.124 38.615 38.460 0.052 0.000 1.207 102 Y HN 0.341 nan 8.280 nan 0.000 0.463 103 P HA -0.096 nan 4.420 nan 0.000 0.266 103 P C 1.036 178.408 177.300 0.119 0.000 1.186 103 P CA 0.109 63.283 63.100 0.123 0.000 0.767 103 P CB 0.833 32.599 31.700 0.109 0.000 0.820 104 E N 2.772 123.026 120.200 0.089 0.000 2.147 104 E HA -0.287 4.063 4.350 0.000 0.000 0.199 104 E C 0.567 177.207 176.600 0.067 0.000 1.005 104 E CA 2.087 58.531 56.400 0.074 0.000 0.810 104 E CB -0.197 29.537 29.700 0.057 0.000 0.736 104 E HN 0.554 nan 8.360 nan 0.000 0.460 105 D N -0.234 120.205 120.400 0.064 0.000 2.340 105 D HA 0.005 4.645 4.640 0.000 0.000 0.217 105 D C -0.063 176.263 176.300 0.042 0.000 1.081 105 D CA -0.144 53.885 54.000 0.048 0.000 0.842 105 D CB -0.586 40.240 40.800 0.044 0.000 0.934 105 D HN -0.153 nan 8.370 nan 0.000 0.511 106 T N 1.373 115.960 114.554 0.056 0.000 2.908 106 T HA 0.030 4.380 4.350 0.000 0.000 0.301 106 T C 1.203 175.905 174.700 0.002 0.000 1.019 106 T CA -0.029 62.090 62.100 0.033 0.000 1.152 106 T CB 1.561 70.463 68.868 0.056 0.000 0.966 106 T HN -0.001 nan 8.240 nan 0.000 0.540 107 K N 2.557 122.945 120.400 -0.020 0.000 2.262 107 K HA 0.141 4.461 4.320 0.000 0.000 0.200 107 K C 0.232 176.791 176.600 -0.068 0.000 1.058 107 K CA 0.693 56.959 56.287 -0.035 0.000 0.974 107 K CB 0.158 32.640 32.500 -0.030 0.000 0.910 107 K HN 0.573 nan 8.250 nan 0.000 0.484 108 N N 0.198 118.849 118.700 -0.080 0.000 2.238 108 N HA 0.323 5.063 4.740 0.000 0.000 0.302 108 N C -1.414 174.007 175.510 -0.148 0.000 1.072 108 N CA -0.598 52.386 53.050 -0.111 0.000 0.792 108 N CB 2.773 41.203 38.487 -0.095 0.000 1.425 108 N HN -0.310 nan 8.380 nan 0.000 0.478 109 V N 0.942 120.741 119.914 -0.191 0.000 2.384 109 V HA 0.262 4.382 4.120 0.000 0.000 0.287 109 V C -0.620 175.425 176.094 -0.083 0.000 1.020 109 V CA -0.617 61.544 62.300 -0.231 0.000 0.850 109 V CB 0.947 32.545 31.823 -0.374 0.000 0.987 109 V HN 0.752 nan 8.190 nan 0.000 0.436 110 H N 4.636 123.578 119.070 -0.213 0.000 2.511 110 H HA 0.561 5.117 4.556 0.000 0.000 0.328 110 H C -1.512 173.701 175.328 -0.192 0.000 1.044 110 H CA -0.768 55.216 56.048 -0.106 0.000 1.212 110 H CB 0.966 30.698 29.762 -0.051 0.000 1.428 110 H HN 0.540 nan 8.280 nan 0.000 0.483 111 F N 4.226 124.246 119.950 0.117 0.000 2.436 111 F HA 0.281 4.808 4.527 0.000 0.000 0.340 111 F C -0.306 175.416 175.800 -0.132 0.000 1.113 111 F CA -0.794 57.212 58.000 0.009 0.000 1.022 111 F CB 1.743 40.783 39.000 0.068 0.000 1.128 111 F HN 0.231 nan 8.300 nan 0.000 0.466 112 V N 5.396 125.292 119.914 -0.030 0.000 2.304 112 V HA 0.271 4.391 4.120 0.000 0.000 0.278 112 V C -0.763 175.193 176.094 -0.229 0.000 1.018 112 V CA -0.604 61.558 62.300 -0.229 0.000 0.814 112 V CB 1.255 32.909 31.823 -0.282 0.000 1.021 112 V HN 0.479 nan 8.190 nan 0.000 0.440 113 L N 6.393 127.493 121.223 -0.206 0.000 2.262 113 L HA 0.608 4.948 4.340 0.000 0.000 0.288 113 L C -0.826 175.929 176.870 -0.192 0.000 1.035 113 L CA 0.182 54.966 54.840 -0.093 0.000 0.820 113 L CB 0.484 42.566 42.059 0.037 0.000 1.204 113 L HN 0.403 nan 8.230 nan 0.000 0.424 114 F N 5.317 125.305 119.950 0.063 0.000 2.375 114 F HA 0.693 5.220 4.527 0.000 0.000 0.362 114 F C 0.608 176.455 175.800 0.079 0.000 1.129 114 F CA -0.120 57.897 58.000 0.029 0.000 1.154 114 F CB 0.950 39.943 39.000 -0.010 0.000 1.205 114 F HN 0.641 nan 8.300 nan 0.000 0.513 115 A N 3.002 125.945 122.820 0.204 0.000 2.488 115 A HA 0.582 4.902 4.320 0.000 0.000 0.298 115 A C -0.574 177.060 177.584 0.084 0.000 1.044 115 A CA -0.955 51.159 52.037 0.127 0.000 0.693 115 A CB 1.139 20.174 19.000 0.058 0.000 1.272 115 A HN 0.477 nan 8.150 nan 0.000 0.402 116 E N 0.790 121.025 120.200 0.057 0.000 2.408 116 E HA 0.019 4.369 4.350 0.000 0.000 0.259 116 E C 0.207 176.859 176.600 0.087 0.000 1.110 116 E CA -0.199 56.240 56.400 0.065 0.000 0.929 116 E CB 0.449 30.178 29.700 0.049 0.000 0.971 116 E HN 0.685 nan 8.360 nan 0.000 0.438 117 Y N 2.753 123.029 120.300 -0.040 0.000 2.151 117 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 117 Y C -0.736 175.121 175.900 -0.071 0.000 1.166 117 Y CA 1.601 59.671 58.100 -0.049 0.000 1.163 117 Y CB -1.460 36.978 38.460 -0.036 0.000 0.974 117 Y HN 0.456 nan 8.280 nan 0.000 0.511 118 P HA -0.052 nan 4.420 nan 0.000 0.226 118 P C 0.853 178.058 177.300 -0.159 0.000 1.153 118 P CA 1.667 64.692 63.100 -0.124 0.000 0.777 118 P CB 0.126 31.787 31.700 -0.065 0.000 0.794 119 D N -1.540 118.743 120.400 -0.194 0.000 2.327 119 D HA -0.019 4.621 4.640 0.000 0.000 0.205 119 D C 1.976 177.999 176.300 -0.461 0.000 0.989 119 D CA 0.405 54.152 54.000 -0.421 0.000 0.873 119 D CB -0.425 39.984 40.800 -0.651 0.000 0.955 119 D HN -0.061 nan 8.370 nan 0.000 0.515 120 V N 1.433 121.212 119.914 -0.225 0.000 2.287 120 V HA -0.234 3.886 4.120 0.000 0.000 0.248 120 V C 2.547 178.605 176.094 -0.059 0.000 1.053 120 V CA 1.332 63.572 62.300 -0.100 0.000 1.027 120 V CB -0.490 31.343 31.823 0.016 0.000 0.646 120 V HN 0.201 nan 8.190 nan 0.000 0.447 121 L N 0.607 121.786 121.223 -0.074 0.000 2.017 121 L HA -0.189 4.151 4.340 0.000 0.000 0.208 121 L C 2.720 179.577 176.870 -0.022 0.000 1.073 121 L CA 2.284 57.109 54.840 -0.024 0.000 0.745 121 L CB -0.379 41.669 42.059 -0.019 0.000 0.894 121 L HN 0.566 nan 8.230 nan 0.000 0.432 122 S N -1.892 113.788 115.700 -0.033 0.000 2.383 122 S HA -0.235 4.235 4.470 0.000 0.000 0.227 122 S C 1.832 176.490 174.600 0.098 0.000 1.026 122 S CA 1.176 59.377 58.200 0.001 0.000 0.981 122 S CB -1.016 62.190 63.200 0.008 0.000 0.818 122 S HN 0.631 nan 8.310 nan 0.000 0.472 123 H N 0.445 119.486 119.070 -0.049 0.000 2.326 123 H HA 0.021 4.577 4.556 0.000 0.000 0.301 123 H C 2.298 177.592 175.328 -0.057 0.000 1.081 123 H CA 1.305 57.332 56.048 -0.035 0.000 1.334 123 H CB -0.127 29.633 29.762 -0.003 0.000 1.385 123 H HN 0.259 nan 8.280 nan 0.000 0.504 124 V N 1.221 121.179 119.914 0.073 0.000 2.287 124 V HA -0.294 3.826 4.120 0.000 0.000 0.248 124 V C 2.769 178.835 176.094 -0.045 0.000 1.053 124 V CA 1.657 63.946 62.300 -0.018 0.000 1.027 124 V CB -0.888 30.917 31.823 -0.029 0.000 0.646 124 V HN 0.511 nan 8.190 nan 0.000 0.447 125 A N -0.028 122.769 122.820 -0.039 0.000 1.908 125 A HA -0.184 4.136 4.320 0.000 0.000 0.218 125 A C 2.434 180.000 177.584 -0.029 0.000 1.181 125 A CA 2.318 54.324 52.037 -0.052 0.000 0.627 125 A CB -0.868 18.088 19.000 -0.074 0.000 0.818 125 A HN 0.603 nan 8.150 nan 0.000 0.445 126 A N -0.207 122.597 122.820 -0.027 0.000 1.902 126 A HA -0.093 4.227 4.320 0.000 0.000 0.217 126 A C 2.124 179.737 177.584 0.049 0.000 1.181 126 A CA 1.577 53.622 52.037 0.014 0.000 0.623 126 A CB -0.608 18.378 19.000 -0.023 0.000 0.818 126 A HN 0.519 nan 8.150 nan 0.000 0.443 127 I N -0.302 120.240 120.570 -0.045 0.000 2.202 127 I HA -0.262 3.908 4.170 0.000 0.000 0.242 127 I C 2.986 179.112 176.117 0.014 0.000 1.091 127 I CA 1.014 62.234 61.300 -0.132 0.000 1.368 127 I CB -0.385 37.370 38.000 -0.408 0.000 1.058 127 I HN 0.345 nan 8.210 nan 0.000 0.410 128 A N 1.013 123.854 122.820 0.034 0.000 1.908 128 A HA -0.242 4.078 4.320 0.000 0.000 0.218 128 A C 2.361 180.050 177.584 0.175 0.000 1.181 128 A CA 1.674 53.784 52.037 0.120 0.000 0.627 128 A CB -0.688 18.324 19.000 0.021 0.000 0.818 128 A HN 0.342 nan 8.150 nan 0.000 0.445 129 R N -0.572 120.008 120.500 0.135 0.000 2.170 129 R HA -0.124 4.216 4.340 0.000 0.000 0.242 129 R C 2.123 178.542 176.300 0.197 0.000 1.145 129 R CA 1.749 57.960 56.100 0.185 0.000 0.984 129 R CB -0.717 29.731 30.300 0.246 0.000 0.869 129 R HN 0.775 nan 8.270 nan 0.000 0.455 130 T N -2.455 112.137 114.554 0.062 0.000 3.113 130 T HA 0.026 4.376 4.350 0.000 0.000 0.256 130 T C 0.423 174.919 174.700 -0.340 0.000 1.131 130 T CA 0.165 62.146 62.100 -0.197 0.000 1.074 130 T CB -0.003 68.625 68.868 -0.400 0.000 0.944 130 T HN -0.046 nan 8.240 nan 0.000 0.516 131 F N 2.287 122.285 119.950 0.081 0.000 2.425 131 F HA 0.404 4.931 4.527 0.000 0.000 0.354 131 F C 0.355 176.204 175.800 0.083 0.000 1.162 131 F CA -1.642 56.412 58.000 0.090 0.000 1.250 131 F CB -0.351 38.694 39.000 0.075 0.000 1.579 131 F HN 0.123 nan 8.300 nan 0.000 0.589 132 C N 3.320 122.715 119.300 0.157 0.000 2.624 132 C HA 0.068 4.528 4.460 0.000 0.000 0.397 132 C C 2.022 177.108 174.990 0.161 0.000 1.331 132 C CA -0.761 58.346 59.018 0.149 0.000 1.716 132 C CB -0.134 27.675 27.740 0.115 0.000 2.452 132 C HN 0.819 nan 8.230 nan 0.000 0.586 133 K N 1.753 122.255 120.400 0.169 0.000 2.097 133 K HA -0.098 4.222 4.320 0.000 0.000 0.205 133 K C 0.523 177.210 176.600 0.144 0.000 1.050 133 K CA 1.198 57.575 56.287 0.150 0.000 0.938 133 K CB 0.053 32.643 32.500 0.149 0.000 0.718 133 K HN 0.659 nan 8.250 nan 0.000 0.442 134 F N 1.239 121.224 119.950 0.058 0.000 2.420 134 F HA 0.191 4.718 4.527 0.000 0.000 0.352 134 F C -0.244 175.583 175.800 0.046 0.000 1.108 134 F CA -0.087 57.941 58.000 0.048 0.000 1.162 134 F CB 1.201 40.227 39.000 0.044 0.000 1.118 134 F HN -0.273 nan 8.300 nan 0.000 0.510 135 S N 6.213 121.471 115.700 -0.738 0.000 2.535 135 S HA 0.464 4.934 4.470 0.000 0.000 0.272 135 S C -0.357 173.880 174.600 -0.605 0.000 1.149 135 S CA -0.726 57.179 58.200 -0.492 0.000 0.888 135 S CB 1.252 64.343 63.200 -0.182 0.000 1.110 135 S HN 0.794 nan 8.310 nan 0.000 0.463 136 M N 2.915 122.297 119.600 -0.364 0.000 2.589 136 M HA 0.274 4.754 4.480 0.000 0.000 0.344 136 M C -0.101 176.144 176.300 -0.092 0.000 1.168 136 M CA -0.199 54.975 55.300 -0.209 0.000 0.956 136 M CB 0.351 32.892 32.600 -0.100 0.000 1.370 136 M HN 0.410 nan 8.290 nan 0.000 0.518 137 K N 0.980 121.330 120.400 -0.083 0.000 2.436 137 K HA 0.058 4.378 4.320 0.000 0.000 0.275 137 K C 1.202 177.778 176.600 -0.039 0.000 0.999 137 K CA 0.397 56.660 56.287 -0.041 0.000 0.980 137 K CB 0.763 33.245 32.500 -0.029 0.000 0.919 137 K HN 0.209 nan 8.250 nan 0.000 0.484 138 T N -2.459 112.082 114.554 -0.021 0.000 3.069 138 T HA 0.059 4.409 4.350 0.000 0.000 0.252 138 T C 0.388 175.081 174.700 -0.011 0.000 1.053 138 T CA -0.380 61.709 62.100 -0.017 0.000 0.964 138 T CB -0.008 68.854 68.868 -0.010 0.000 1.005 138 T HN 0.468 nan 8.240 nan 0.000 0.532 139 S N -1.083 114.612 115.700 -0.008 0.000 2.618 139 S HA 0.664 5.134 4.470 0.000 0.000 0.277 139 S C 0.813 175.413 174.600 -0.000 0.000 1.138 139 S CA -0.176 58.023 58.200 -0.002 0.000 0.844 139 S CB 1.288 64.490 63.200 0.002 0.000 1.127 139 S HN 1.115 nan 8.310 nan 0.000 0.474 140 G N 0.310 109.114 108.800 0.006 0.000 2.179 140 G HA2 -0.190 3.770 3.960 0.000 0.000 0.260 140 G HA3 -0.190 3.770 3.960 0.000 0.000 0.260 140 G C 0.003 174.913 174.900 0.016 0.000 0.977 140 G CA 0.091 45.200 45.100 0.014 0.000 0.641 140 G HN 0.819 nan 8.290 nan 0.000 0.533 141 I N 1.455 122.029 120.570 0.006 0.000 2.517 141 I HA 0.331 4.501 4.170 0.000 0.000 0.285 141 I C 0.488 176.616 176.117 0.019 0.000 1.106 141 I CA 0.180 61.483 61.300 0.006 0.000 1.402 141 I CB 0.580 38.572 38.000 -0.015 0.000 1.399 141 I HN 0.043 nan 8.210 nan 0.000 0.535 142 R N 5.241 125.763 120.500 0.036 0.000 2.561 142 R HA 0.415 4.756 4.340 0.000 0.000 0.297 142 R C -0.483 175.844 176.300 0.045 0.000 0.969 142 R CA -0.891 55.234 56.100 0.042 0.000 0.879 142 R CB 2.067 32.405 30.300 0.063 0.000 1.178 142 R HN 0.425 nan 8.270 nan 0.000 0.445 143 E N 3.527 123.742 120.200 0.025 0.000 2.197 143 E HA 0.404 4.754 4.350 0.000 0.000 0.281 143 E C -0.029 176.571 176.600 0.001 0.000 0.995 143 E CA -0.545 55.865 56.400 0.017 0.000 0.808 143 E CB 1.666 31.367 29.700 0.002 0.000 1.093 143 E HN 0.360 nan 8.360 nan 0.000 0.394 144 L N 2.223 123.439 121.223 -0.012 0.000 2.330 144 L HA 0.418 4.758 4.340 0.000 0.000 0.271 144 L C 0.194 177.001 176.870 -0.105 0.000 1.013 144 L CA -1.066 53.738 54.840 -0.060 0.000 0.816 144 L CB 1.196 43.211 42.059 -0.075 0.000 1.287 144 L HN 0.205 nan 8.230 nan 0.000 0.435 145 N N 1.456 120.086 118.700 -0.118 0.000 2.457 145 N HA 0.305 5.045 4.740 0.000 0.000 0.250 145 N C -0.945 174.462 175.510 -0.171 0.000 0.982 145 N CA -0.206 52.765 53.050 -0.131 0.000 0.941 145 N CB 1.937 40.364 38.487 -0.100 0.000 1.120 145 N HN 0.164 nan 8.380 nan 0.000 0.505 146 V N 3.083 122.863 119.914 -0.223 0.000 2.394 146 V HA 0.319 4.439 4.120 0.000 0.000 0.282 146 V C 0.108 176.134 176.094 -0.113 0.000 1.031 146 V CA -0.780 61.380 62.300 -0.233 0.000 0.881 146 V CB 1.133 32.625 31.823 -0.553 0.000 0.982 146 V HN 0.497 nan 8.190 nan 0.000 0.451 147 N N 5.134 123.830 118.700 -0.006 0.000 2.443 147 N HA 0.500 5.240 4.740 0.000 0.000 0.269 147 N C -0.844 174.794 175.510 0.213 0.000 0.985 147 N CA -0.335 52.743 53.050 0.047 0.000 0.921 147 N CB 2.445 40.914 38.487 -0.030 0.000 1.195 147 N HN 0.544 nan 8.380 nan 0.000 0.492 148 I N 1.931 122.577 120.570 0.126 0.000 2.287 148 I HA 0.122 4.292 4.170 0.000 0.000 0.290 148 I C -0.335 175.842 176.117 0.099 0.000 1.069 148 I CA -0.484 60.898 61.300 0.136 0.000 1.237 148 I CB 0.447 38.439 38.000 -0.014 0.000 1.418 148 I HN 0.126 nan 8.210 nan 0.000 0.481 149 D N 6.457 126.936 120.400 0.132 0.000 2.396 149 D HA 0.232 4.872 4.640 0.000 0.000 0.225 149 D C -0.210 176.072 176.300 -0.029 0.000 1.121 149 D CA -0.082 53.957 54.000 0.066 0.000 0.853 149 D CB 1.687 42.566 40.800 0.131 0.000 1.043 149 D HN 0.066 nan 8.370 nan 0.000 0.500 150 V N 2.841 122.741 119.914 -0.022 0.000 2.461 150 V HA 0.187 4.307 4.120 0.000 0.000 0.275 150 V C 0.463 176.516 176.094 -0.069 0.000 1.047 150 V CA -0.698 61.577 62.300 -0.041 0.000 0.955 150 V CB 1.623 33.452 31.823 0.009 0.000 0.988 150 V HN 0.216 nan 8.190 nan 0.000 0.471 151 V N 4.807 124.645 119.914 -0.128 0.000 2.288 151 V HA 0.393 4.513 4.120 0.000 0.000 0.266 151 V C -0.113 175.997 176.094 0.027 0.000 1.048 151 V CA -0.227 62.028 62.300 -0.075 0.000 0.842 151 V CB 0.797 32.520 31.823 -0.166 0.000 1.064 151 V HN 1.016 nan 8.190 nan 0.000 0.472 152 C N 4.178 123.489 119.300 0.018 0.000 2.832 152 C HA 0.380 4.840 4.460 0.000 0.000 0.383 152 C C 1.178 176.142 174.990 -0.043 0.000 1.046 152 C CA -0.543 58.484 59.018 0.016 0.000 1.242 152 C CB 1.373 29.142 27.740 0.048 0.000 1.693 152 C HN 0.893 nan 8.230 nan 0.000 0.497 153 D N 1.894 122.259 120.400 -0.059 0.000 2.123 153 D HA -0.114 4.526 4.640 0.000 0.000 0.196 153 D C 1.679 177.872 176.300 -0.179 0.000 0.992 153 D CA 1.542 55.488 54.000 -0.091 0.000 0.833 153 D CB 0.230 40.986 40.800 -0.072 0.000 0.954 153 D HN 0.707 nan 8.370 nan 0.000 0.455 154 K N -0.171 120.033 120.400 -0.326 0.000 2.366 154 K HA -0.010 4.310 4.320 0.000 0.000 0.198 154 K C 0.685 176.886 176.600 -0.665 0.000 1.044 154 K CA -0.315 55.611 56.287 -0.601 0.000 0.973 154 K CB 0.102 31.981 32.500 -1.035 0.000 0.767 154 K HN 0.046 nan 8.250 nan 0.000 0.475 155 L N 2.242 123.234 121.223 -0.385 0.000 2.490 155 L HA -0.025 4.316 4.340 0.000 0.000 0.274 155 L C 0.429 177.270 176.870 -0.049 0.000 1.201 155 L CA 0.628 55.412 54.840 -0.094 0.000 0.869 155 L CB 0.658 42.742 42.059 0.043 0.000 1.123 155 L HN 0.113 nan 8.230 nan 0.000 0.484 156 T N 0.399 114.969 114.554 0.027 0.000 2.948 156 T HA 0.362 4.712 4.350 0.000 0.000 0.285 156 T C 0.988 175.715 174.700 0.045 0.000 1.019 156 T CA -0.743 61.371 62.100 0.024 0.000 1.013 156 T CB 0.909 69.797 68.868 0.034 0.000 1.117 156 T HN 0.565 nan 8.240 nan 0.000 0.533 157 N N 0.475 119.196 118.700 0.035 0.000 2.166 157 N HA -0.096 4.644 4.740 0.000 0.000 0.186 157 N C 1.673 177.222 175.510 0.064 0.000 1.019 157 N CA 1.347 54.422 53.050 0.041 0.000 0.856 157 N CB -0.457 38.047 38.487 0.029 0.000 0.993 157 N HN 0.896 nan 8.380 nan 0.000 0.426 158 E N 0.778 121.021 120.200 0.072 0.000 2.085 158 E HA -0.192 4.158 4.350 0.000 0.000 0.194 158 E C 0.729 177.404 176.600 0.124 0.000 0.994 158 E CA 1.198 57.660 56.400 0.103 0.000 0.801 158 E CB 0.066 29.820 29.700 0.090 0.000 0.743 158 E HN 0.210 nan 8.360 nan 0.000 0.453 159 D N 0.219 120.685 120.400 0.110 0.000 2.149 159 D HA -0.178 4.462 4.640 0.000 0.000 0.198 159 D C 1.800 178.190 176.300 0.149 0.000 0.990 159 D CA 1.422 55.506 54.000 0.140 0.000 0.839 159 D CB -0.304 40.594 40.800 0.165 0.000 0.948 159 D HN 0.340 nan 8.370 nan 0.000 0.460 160 A N 0.513 123.394 122.820 0.102 0.000 1.930 160 A HA -0.098 4.222 4.320 0.000 0.000 0.217 160 A C 2.536 180.152 177.584 0.054 0.000 1.175 160 A CA 0.948 53.024 52.037 0.065 0.000 0.627 160 A CB -0.565 18.462 19.000 0.045 0.000 0.815 160 A HN 0.140 nan 8.150 nan 0.000 0.443 161 V N -0.962 119.009 119.914 0.095 0.000 2.295 161 V HA -0.257 3.863 4.120 0.000 0.000 0.246 161 V C 2.290 178.462 176.094 0.129 0.000 1.049 161 V CA 2.171 64.546 62.300 0.126 0.000 1.024 161 V CB -1.065 30.878 31.823 0.201 0.000 0.648 161 V HN 0.660 nan 8.190 nan 0.000 0.447 162 F N 0.595 120.523 119.950 -0.036 0.000 2.126 162 F HA -0.199 4.328 4.527 0.001 0.000 0.299 162 F C 2.005 177.726 175.800 -0.132 0.000 1.096 162 F CA 1.722 59.540 58.000 -0.303 0.000 1.255 162 F CB -0.355 38.332 39.000 -0.520 0.000 0.997 162 F HN 0.038 nan 8.300 nan 0.000 0.479 163 L N -0.489 120.558 121.223 -0.293 0.000 2.141 163 L HA -0.194 4.146 4.340 0.000 0.000 0.209 163 L C 2.330 179.030 176.870 -0.285 0.000 1.094 163 L CA 1.614 56.254 54.840 -0.333 0.000 0.763 163 L CB -1.083 40.930 42.059 -0.077 0.000 0.908 163 L HN 0.148 nan 8.230 nan 0.000 0.437 164 T N -1.039 113.410 114.554 -0.176 0.000 2.746 164 T HA -0.171 4.179 4.350 0.000 0.000 0.267 164 T C 1.441 176.049 174.700 -0.154 0.000 1.039 164 T CA 1.431 63.455 62.100 -0.127 0.000 1.142 164 T CB -0.208 68.624 68.868 -0.059 0.000 0.866 164 T HN 0.305 nan 8.240 nan 0.000 0.444 165 D N 0.890 121.183 120.400 -0.177 0.000 2.144 165 D HA -0.029 4.611 4.640 0.000 0.000 0.199 165 D C 2.050 178.192 176.300 -0.263 0.000 0.984 165 D CA 0.546 54.457 54.000 -0.149 0.000 0.834 165 D CB -0.398 40.407 40.800 0.009 0.000 0.955 165 D HN 0.190 nan 8.370 nan 0.000 0.465 166 L N 0.916 121.820 121.223 -0.532 0.000 2.046 166 L HA -0.122 4.218 4.340 0.000 0.000 0.208 166 L C 2.177 178.904 176.870 -0.238 0.000 1.077 166 L CA 1.545 56.102 54.840 -0.472 0.000 0.747 166 L CB -0.622 40.998 42.059 -0.731 0.000 0.896 166 L HN -0.160 nan 8.230 nan 0.000 0.432 167 S N -0.432 115.142 115.700 -0.210 0.000 2.370 167 S HA -0.262 4.208 4.470 0.000 0.000 0.226 167 S C 1.846 176.404 174.600 -0.070 0.000 1.033 167 S CA 1.524 59.656 58.200 -0.114 0.000 1.011 167 S CB -0.405 62.732 63.200 -0.104 0.000 0.852 167 S HN 0.610 nan 8.310 nan 0.000 0.457 168 E N 1.582 121.735 120.200 -0.079 0.000 2.051 168 E HA -0.083 4.267 4.350 0.000 0.000 0.192 168 E C 2.113 178.696 176.600 -0.029 0.000 0.991 168 E CA 1.599 57.974 56.400 -0.042 0.000 0.799 168 E CB -0.524 29.152 29.700 -0.041 0.000 0.748 168 E HN 0.308 nan 8.360 nan 0.000 0.449 169 S N -0.737 114.933 115.700 -0.050 0.000 2.370 169 S HA -0.148 4.322 4.470 0.000 0.000 0.226 169 S C 1.964 176.558 174.600 -0.010 0.000 1.033 169 S CA 1.199 59.383 58.200 -0.027 0.000 1.011 169 S CB -0.361 62.816 63.200 -0.039 0.000 0.852 169 S HN 0.186 nan 8.310 nan 0.000 0.457 170 V N 1.779 121.679 119.914 -0.024 0.000 2.261 170 V HA -0.195 3.925 4.120 0.000 0.000 0.246 170 V C 2.411 178.522 176.094 0.028 0.000 1.047 170 V CA 1.781 64.079 62.300 -0.003 0.000 1.015 170 V CB -0.569 31.242 31.823 -0.020 0.000 0.642 170 V HN 0.390 nan 8.190 nan 0.000 0.446 171 R N -0.513 120.008 120.500 0.034 0.000 2.115 171 R HA -0.116 4.225 4.340 0.000 0.000 0.230 171 R C 2.320 178.658 176.300 0.063 0.000 1.111 171 R CA 1.082 57.221 56.100 0.066 0.000 0.976 171 R CB -0.231 30.113 30.300 0.074 0.000 0.870 171 R HN 0.520 nan 8.270 nan 0.000 0.445 172 E N 0.071 120.296 120.200 0.042 0.000 2.047 172 E HA -0.107 4.243 4.350 0.000 0.000 0.191 172 E C 2.023 178.646 176.600 0.038 0.000 0.987 172 E CA 1.439 57.863 56.400 0.040 0.000 0.799 172 E CB -0.233 29.482 29.700 0.026 0.000 0.752 172 E HN 0.261 nan 8.360 nan 0.000 0.449 173 T N 1.620 116.195 114.554 0.035 0.000 2.635 173 T HA -0.202 4.148 4.350 0.000 0.000 0.267 173 T C 1.974 176.698 174.700 0.040 0.000 1.040 173 T CA 1.948 64.071 62.100 0.037 0.000 1.156 173 T CB -0.337 68.559 68.868 0.047 0.000 0.863 173 T HN 0.291 nan 8.240 nan 0.000 0.430 174 A N 1.512 124.363 122.820 0.052 0.000 1.902 174 A HA -0.130 4.190 4.320 0.000 0.000 0.217 174 A C 2.300 179.918 177.584 0.058 0.000 1.181 174 A CA 1.954 54.027 52.037 0.061 0.000 0.623 174 A CB -0.641 18.409 19.000 0.083 0.000 0.818 174 A HN 0.476 nan 8.150 nan 0.000 0.443 175 R N -0.223 120.320 120.500 0.071 0.000 2.073 175 R HA -0.092 4.249 4.340 0.000 0.000 0.234 175 R C 1.942 178.235 176.300 -0.012 0.000 1.134 175 R CA 1.708 57.859 56.100 0.085 0.000 0.952 175 R CB -0.450 29.923 30.300 0.120 0.000 0.850 175 R HN 0.506 nan 8.270 nan 0.000 0.433 176 L N 0.447 121.664 121.223 -0.010 0.000 2.083 176 L HA -0.173 4.167 4.340 0.000 0.000 0.209 176 L C 2.491 179.316 176.870 -0.074 0.000 1.083 176 L CA 1.184 55.997 54.840 -0.044 0.000 0.752 176 L CB -0.326 41.724 42.059 -0.015 0.000 0.899 176 L HN 0.264 nan 8.230 nan 0.000 0.433 177 I N -0.180 120.365 120.570 -0.042 0.000 2.252 177 I HA -0.274 3.896 4.170 0.000 0.000 0.245 177 I C 1.913 177.983 176.117 -0.079 0.000 1.102 177 I CA 1.206 62.483 61.300 -0.039 0.000 1.385 177 I CB -0.308 37.690 38.000 -0.002 0.000 1.064 177 I HN 0.255 nan 8.210 nan 0.000 0.414 178 D N 0.181 120.521 120.400 -0.100 0.000 2.269 178 D HA -0.044 4.596 4.640 0.000 0.000 0.208 178 D C 0.795 176.837 176.300 -0.431 0.000 0.963 178 D CA 0.662 54.584 54.000 -0.130 0.000 0.864 178 D CB -0.296 40.517 40.800 0.023 0.000 0.936 178 D HN 0.216 nan 8.370 nan 0.000 0.505 179 T N 3.974 118.125 114.554 -0.673 0.000 2.853 179 T HA 0.135 4.485 4.350 0.000 0.000 0.298 179 T C -2.247 172.197 174.700 -0.426 0.000 0.978 179 T CA -1.030 60.464 62.100 -1.010 0.000 1.152 179 T CB 1.241 69.710 68.868 -0.665 0.000 0.914 179 T HN 0.061 nan 8.240 nan 0.000 0.539 180 P HA 0.168 nan 4.420 nan 0.000 0.269 180 P C 0.334 177.603 177.300 -0.052 0.000 1.215 180 P CA -0.323 62.729 63.100 -0.080 0.000 0.780 180 P CB 0.657 32.355 31.700 -0.002 0.000 0.898 181 A N 3.028 125.850 122.820 0.003 0.000 2.119 181 A HA -0.154 4.166 4.320 0.000 0.000 0.217 181 A C 1.724 179.285 177.584 -0.038 0.000 1.153 181 A CA 1.117 53.161 52.037 0.011 0.000 0.692 181 A CB -1.164 17.899 19.000 0.105 0.000 0.799 181 A HN 0.698 nan 8.150 nan 0.000 0.458 182 N N 0.352 119.018 118.700 -0.057 0.000 2.453 182 N HA -0.071 4.669 4.740 0.000 0.000 0.183 182 N C 1.260 176.761 175.510 -0.014 0.000 1.041 182 N CA 1.417 54.440 53.050 -0.045 0.000 0.900 182 N CB -0.323 38.136 38.487 -0.047 0.000 0.961 182 N HN 0.574 nan 8.380 nan 0.000 0.443 183 I N -0.492 120.075 120.570 -0.006 0.000 2.900 183 I HA 0.072 4.242 4.170 0.000 0.000 0.251 183 I C 0.433 176.547 176.117 -0.005 0.000 1.102 183 I CA -0.175 61.132 61.300 0.011 0.000 1.457 183 I CB 0.088 38.117 38.000 0.047 0.000 1.285 183 I HN -0.037 nan 8.210 nan 0.000 0.459 184 L N 3.181 124.386 121.223 -0.030 0.000 2.384 184 L HA 0.154 4.495 4.340 0.000 0.000 0.258 184 L C 0.756 177.620 176.870 -0.010 0.000 1.266 184 L CA 0.111 54.935 54.840 -0.027 0.000 1.162 184 L CB -0.642 41.385 42.059 -0.054 0.000 1.375 184 L HN 0.242 nan 8.230 nan 0.000 0.420 185 T N -1.763 112.787 114.554 -0.007 0.000 2.732 185 T HA 0.124 4.474 4.350 0.000 0.000 0.287 185 T C 1.610 176.309 174.700 -0.003 0.000 0.993 185 T CA 0.044 62.142 62.100 -0.003 0.000 0.966 185 T CB 0.533 69.396 68.868 -0.007 0.000 1.047 185 T HN 0.596 nan 8.240 nan 0.000 0.527 186 T N -1.271 113.282 114.554 -0.002 0.000 2.720 186 T HA -0.177 4.173 4.350 0.000 0.000 0.268 186 T C 1.368 176.059 174.700 -0.014 0.000 1.037 186 T CA 1.614 63.710 62.100 -0.007 0.000 1.144 186 T CB -0.869 67.994 68.868 -0.009 0.000 0.864 186 T HN 0.601 nan 8.240 nan 0.000 0.444 187 D N 2.115 122.507 120.400 -0.013 0.000 2.123 187 D HA -0.002 4.639 4.640 0.000 0.000 0.196 187 D C 2.504 178.796 176.300 -0.013 0.000 0.992 187 D CA 1.583 55.575 54.000 -0.014 0.000 0.833 187 D CB -0.745 40.049 40.800 -0.010 0.000 0.954 187 D HN 0.604 nan 8.370 nan 0.000 0.455 188 A N 0.451 123.265 122.820 -0.009 0.000 1.930 188 A HA -0.113 4.207 4.320 0.000 0.000 0.217 188 A C 2.120 179.696 177.584 -0.012 0.000 1.175 188 A CA 0.888 52.921 52.037 -0.007 0.000 0.627 188 A CB -0.544 18.454 19.000 -0.003 0.000 0.815 188 A HN 0.237 nan 8.150 nan 0.000 0.443 189 L N -0.243 120.971 121.223 -0.016 0.000 2.109 189 L HA -0.021 4.319 4.340 0.000 0.000 0.207 189 L C 2.320 179.171 176.870 -0.033 0.000 1.086 189 L CA 1.492 56.319 54.840 -0.022 0.000 0.760 189 L CB -0.490 41.557 42.059 -0.019 0.000 0.910 189 L HN 0.132 nan 8.230 nan 0.000 0.437 190 V N 0.108 120.000 119.914 -0.037 0.000 2.282 190 V HA -0.335 3.785 4.120 0.000 0.000 0.249 190 V C 2.304 178.373 176.094 -0.042 0.000 1.057 190 V CA 2.107 64.377 62.300 -0.050 0.000 1.032 190 V CB -0.803 30.991 31.823 -0.047 0.000 0.645 190 V HN 0.443 nan 8.190 nan 0.000 0.447 191 D N -0.437 119.946 120.400 -0.027 0.000 2.123 191 D HA -0.144 4.496 4.640 0.000 0.000 0.196 191 D C 2.295 178.585 176.300 -0.017 0.000 0.992 191 D CA 1.095 55.084 54.000 -0.019 0.000 0.833 191 D CB -0.245 40.549 40.800 -0.010 0.000 0.954 191 D HN 0.482 nan 8.370 nan 0.000 0.455 192 E N 0.643 120.833 120.200 -0.016 0.000 2.077 192 E HA -0.146 4.204 4.350 0.000 0.000 0.193 192 E C 2.099 178.687 176.600 -0.020 0.000 0.989 192 E CA 0.962 57.356 56.400 -0.011 0.000 0.800 192 E CB -0.171 29.524 29.700 -0.008 0.000 0.746 192 E HN 0.225 nan 8.360 nan 0.000 0.452 193 A N 1.127 123.924 122.820 -0.039 0.000 1.898 193 A HA -0.115 4.205 4.320 0.000 0.000 0.216 193 A C 2.599 180.150 177.584 -0.054 0.000 1.181 193 A CA 1.246 53.246 52.037 -0.061 0.000 0.620 193 A CB -0.614 18.328 19.000 -0.097 0.000 0.819 193 A HN 0.122 nan 8.150 nan 0.000 0.442 194 V N 0.073 119.959 119.914 -0.046 0.000 2.427 194 V HA -0.248 3.872 4.120 0.000 0.000 0.248 194 V C 2.427 178.513 176.094 -0.012 0.000 1.051 194 V CA 2.235 64.514 62.300 -0.034 0.000 1.048 194 V CB -0.637 31.166 31.823 -0.033 0.000 0.666 194 V HN 0.531 nan 8.190 nan 0.000 0.456 195 K N -0.262 120.134 120.400 -0.007 0.000 2.032 195 K HA -0.160 4.160 4.320 0.000 0.000 0.209 195 K C 2.085 178.694 176.600 0.014 0.000 1.048 195 K CA 1.576 57.865 56.287 0.004 0.000 0.927 195 K CB -0.427 32.076 32.500 0.005 0.000 0.712 195 K HN 0.327 nan 8.250 nan 0.000 0.441 196 V N 0.812 120.736 119.914 0.017 0.000 2.332 196 V HA -0.222 3.898 4.120 0.000 0.000 0.248 196 V C 2.372 178.508 176.094 0.070 0.000 1.055 196 V CA 2.199 64.525 62.300 0.043 0.000 1.038 196 V CB -1.079 30.773 31.823 0.050 0.000 0.651 196 V HN 0.537 nan 8.190 nan 0.000 0.450 197 G N 0.564 109.389 108.800 0.042 0.000 2.491 197 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 197 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 197 G C 1.422 176.357 174.900 0.059 0.000 1.180 197 G CA 1.233 46.365 45.100 0.053 0.000 0.774 197 G HN 0.543 nan 8.290 nan 0.000 0.562 198 N N 1.369 120.090 118.700 0.034 0.000 2.084 198 N HA -0.101 4.639 4.740 0.000 0.000 0.190 198 N C 2.491 178.021 175.510 0.033 0.000 1.030 198 N CA 1.485 54.553 53.050 0.030 0.000 0.849 198 N CB -0.688 37.809 38.487 0.017 0.000 1.012 198 N HN 0.332 nan 8.380 nan 0.000 0.423 199 A N 0.451 123.290 122.820 0.031 0.000 2.015 199 A HA -0.095 4.225 4.320 0.000 0.000 0.219 199 A C 2.134 179.732 177.584 0.024 0.000 1.163 199 A CA 1.988 54.038 52.037 0.022 0.000 0.646 199 A CB -0.778 18.232 19.000 0.016 0.000 0.806 199 A HN 0.522 nan 8.150 nan 0.000 0.448 200 T N -4.280 110.303 114.554 0.048 0.000 3.107 200 T HA 0.393 4.743 4.350 0.000 0.000 0.249 200 T C 1.316 176.061 174.700 0.075 0.000 1.096 200 T CA 0.925 63.052 62.100 0.044 0.000 1.012 200 T CB -0.074 68.838 68.868 0.073 0.000 0.977 200 T HN 1.616 nan 8.240 nan 0.000 0.527 201 G N 1.449 110.293 108.800 0.073 0.000 2.249 201 G HA2 -0.257 3.703 3.960 0.000 0.000 0.273 201 G HA3 -0.257 3.703 3.960 0.000 0.000 0.273 201 G C 0.110 175.073 174.900 0.105 0.000 1.036 201 G CA 0.211 45.355 45.100 0.074 0.000 0.824 201 G HN 0.683 nan 8.290 nan 0.000 0.504 202 S N -0.646 115.134 115.700 0.133 0.000 2.603 202 S HA 0.432 4.902 4.470 0.000 0.000 0.268 202 S C 0.633 175.296 174.600 0.105 0.000 1.317 202 S CA -0.211 58.089 58.200 0.166 0.000 1.012 202 S CB 1.494 64.826 63.200 0.219 0.000 0.926 202 S HN 0.589 nan 8.310 nan 0.000 0.539 203 K N 1.883 122.348 120.400 0.108 0.000 2.276 203 K HA 0.341 4.661 4.320 0.000 0.000 0.285 203 K C -1.175 175.462 176.600 0.062 0.000 1.062 203 K CA -0.176 56.159 56.287 0.080 0.000 0.918 203 K CB 0.113 32.669 32.500 0.093 0.000 1.055 203 K HN 0.499 nan 8.250 nan 0.000 0.477 204 I N 3.911 124.501 120.570 0.033 0.000 2.339 204 I HA 0.182 4.352 4.170 0.000 0.000 0.290 204 I C -0.424 175.686 176.117 -0.013 0.000 0.994 204 I CA -0.656 60.642 61.300 -0.004 0.000 1.191 204 I CB 2.046 40.038 38.000 -0.015 0.000 1.343 204 I HN 0.559 nan 8.210 nan 0.000 0.458 205 T N 5.656 120.183 114.554 -0.045 0.000 2.807 205 T HA 0.543 4.893 4.350 0.000 0.000 0.279 205 T C -0.352 174.276 174.700 -0.119 0.000 0.993 205 T CA -0.541 61.531 62.100 -0.047 0.000 0.970 205 T CB 1.944 70.814 68.868 0.003 0.000 0.950 205 T HN 0.186 nan 8.240 nan 0.000 0.441 206 V N 4.829 124.691 119.914 -0.087 0.000 2.443 206 V HA 0.494 4.614 4.120 0.000 0.000 0.293 206 V C -0.467 175.577 176.094 -0.082 0.000 1.021 206 V CA -0.776 61.459 62.300 -0.108 0.000 0.848 206 V CB 1.373 33.148 31.823 -0.080 0.000 0.998 206 V HN 0.819 nan 8.190 nan 0.000 0.424 207 I N 5.278 125.780 120.570 -0.113 0.000 2.382 207 I HA 0.591 4.761 4.170 0.000 0.000 0.286 207 I C 0.018 176.065 176.117 -0.117 0.000 1.002 207 I CA -0.420 60.809 61.300 -0.118 0.000 1.135 207 I CB 1.505 39.375 38.000 -0.217 0.000 1.288 207 I HN 0.510 nan 8.210 nan 0.000 0.448 208 R N 3.357 123.817 120.500 -0.067 0.000 2.803 208 R HA 0.668 5.008 4.340 0.000 0.000 0.276 208 R C 0.756 177.056 176.300 0.001 0.000 0.978 208 R CA 0.242 56.321 56.100 -0.036 0.000 0.939 208 R CB 2.009 32.292 30.300 -0.027 0.000 1.179 208 R HN 0.786 nan 8.270 nan 0.000 0.472 209 G N 2.134 110.956 108.800 0.036 0.000 2.698 209 G HA2 -0.395 3.566 3.960 0.000 0.000 0.337 209 G HA3 -0.395 3.566 3.960 0.000 0.000 0.337 209 G C 0.622 175.618 174.900 0.160 0.000 1.286 209 G CA 0.704 45.866 45.100 0.104 0.000 1.000 209 G HN 0.676 nan 8.290 nan 0.000 0.547 210 E N 1.325 121.585 120.200 0.101 0.000 2.265 210 E HA -0.081 4.269 4.350 0.000 0.000 0.196 210 E C 2.469 179.016 176.600 -0.088 0.000 0.996 210 E CA 1.540 57.929 56.400 -0.018 0.000 0.832 210 E CB -0.332 29.361 29.700 -0.012 0.000 0.756 210 E HN 0.807 nan 8.360 nan 0.000 0.491 211 E N 0.591 120.772 120.200 -0.031 0.000 2.160 211 E HA -0.143 4.207 4.350 0.000 0.000 0.195 211 E C 2.215 178.798 176.600 -0.027 0.000 0.991 211 E CA 0.661 57.044 56.400 -0.027 0.000 0.810 211 E CB -0.170 29.522 29.700 -0.015 0.000 0.742 211 E HN 0.207 nan 8.360 nan 0.000 0.466 212 L N 0.350 121.548 121.223 -0.041 0.000 2.017 212 L HA -0.191 4.149 4.340 0.000 0.000 0.208 212 L C 2.474 179.341 176.870 -0.004 0.000 1.073 212 L CA 0.599 55.432 54.840 -0.011 0.000 0.745 212 L CB -0.389 41.675 42.059 0.008 0.000 0.894 212 L HN 0.196 nan 8.230 nan 0.000 0.432 213 L N 0.136 121.155 121.223 -0.340 0.000 1.989 213 L HA -0.250 4.090 4.340 0.000 0.000 0.211 213 L C 2.510 179.245 176.870 -0.224 0.000 1.071 213 L CA 1.907 56.412 54.840 -0.558 0.000 0.749 213 L CB -0.505 40.830 42.059 -1.206 0.000 0.890 213 L HN 0.106 nan 8.230 nan 0.000 0.431 214 K N -0.458 119.848 120.400 -0.157 0.000 2.097 214 K HA -0.072 4.249 4.320 0.000 0.000 0.206 214 K C 1.867 178.468 176.600 0.002 0.000 1.049 214 K CA 1.321 57.569 56.287 -0.065 0.000 0.933 214 K CB -0.410 32.064 32.500 -0.044 0.000 0.717 214 K HN 0.486 nan 8.250 nan 0.000 0.442 215 A N 0.337 123.203 122.820 0.076 0.000 2.238 215 A HA 0.189 4.509 4.320 0.000 0.000 0.208 215 A C 1.383 179.019 177.584 0.085 0.000 1.177 215 A CA 0.815 52.947 52.037 0.158 0.000 0.804 215 A CB -0.282 18.933 19.000 0.358 0.000 0.823 215 A HN 0.432 nan 8.150 nan 0.000 0.482 216 G N -1.815 107.010 108.800 0.042 0.000 2.141 216 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 216 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 216 G C 0.037 174.872 174.900 -0.110 0.000 0.982 216 G CA 0.004 45.069 45.100 -0.058 0.000 0.662 216 G HN 0.395 nan 8.290 nan 0.000 0.527 217 F N 2.203 122.107 119.950 -0.077 0.000 2.678 217 F HA 0.414 4.941 4.527 -0.000 0.000 0.358 217 F C 1.969 177.747 175.800 -0.038 0.000 1.256 217 F CA 0.481 58.425 58.000 -0.093 0.000 1.278 217 F CB 0.367 39.286 39.000 -0.135 0.000 1.681 217 F HN 0.119 nan 8.300 nan 0.000 0.661 218 G N 0.998 109.853 108.800 0.092 0.000 2.408 218 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 218 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 218 G C 1.844 176.882 174.900 0.230 0.000 1.150 218 G CA 0.781 46.008 45.100 0.212 0.000 0.776 218 G HN 0.683 nan 8.290 nan 0.000 0.542 219 G N 1.340 110.196 108.800 0.094 0.000 2.453 219 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 219 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 219 G C 1.768 176.718 174.900 0.083 0.000 1.201 219 G CA 0.952 46.089 45.100 0.062 0.000 0.784 219 G HN 0.420 nan 8.290 nan 0.000 0.545 220 I N -0.703 119.923 120.570 0.093 0.000 2.163 220 I HA -0.190 3.980 4.170 0.000 0.000 0.243 220 I C 2.520 178.666 176.117 0.049 0.000 1.085 220 I CA 1.511 62.852 61.300 0.069 0.000 1.347 220 I CB -0.436 37.592 38.000 0.046 0.000 1.044 220 I HN 0.260 nan 8.210 nan 0.000 0.408 221 Y N 1.445 121.713 120.300 -0.055 0.000 2.133 221 Y HA -0.271 4.279 4.550 0.000 0.000 0.287 221 Y C 2.905 178.697 175.900 -0.180 0.000 1.134 221 Y CA 1.821 59.826 58.100 -0.159 0.000 1.133 221 Y CB -0.286 38.012 38.460 -0.271 0.000 0.987 221 Y HN 0.148 nan 8.280 nan 0.000 0.502 222 H N -1.208 117.873 119.070 0.018 0.000 2.423 222 H HA -0.099 4.457 4.556 0.000 0.000 0.297 222 H C 2.475 177.738 175.328 -0.108 0.000 1.075 222 H CA 1.535 57.539 56.048 -0.073 0.000 1.342 222 H CB -0.425 29.373 29.762 0.060 0.000 1.395 222 H HN 0.328 nan 8.280 nan 0.000 0.530 223 V N 0.240 120.171 119.914 0.029 0.000 2.295 223 V HA -0.165 3.955 4.120 0.000 0.000 0.246 223 V C 2.570 178.631 176.094 -0.054 0.000 1.049 223 V CA 2.027 64.327 62.300 0.000 0.000 1.024 223 V CB -0.821 31.014 31.823 0.019 0.000 0.648 223 V HN 0.512 nan 8.190 nan 0.000 0.447 224 G N 0.111 108.846 108.800 -0.109 0.000 3.042 224 G HA2 -0.068 3.892 3.960 0.000 0.000 0.212 224 G HA3 -0.068 3.892 3.960 0.000 0.000 0.212 224 G C 1.401 176.183 174.900 -0.196 0.000 1.166 224 G CA 0.441 45.470 45.100 -0.119 0.000 0.767 224 G HN 0.650 nan 8.290 nan 0.000 0.546 225 K N 0.268 120.464 120.400 -0.340 0.000 2.209 225 K HA 0.169 4.490 4.320 0.000 0.000 0.204 225 K C 1.866 178.353 176.600 -0.188 0.000 1.048 225 K CA 1.252 57.286 56.287 -0.420 0.000 0.940 225 K CB -0.115 31.984 32.500 -0.668 0.000 0.729 225 K HN 0.094 nan 8.250 nan 0.000 0.451 226 A N 1.689 124.438 122.820 -0.117 0.000 2.370 226 A HA 0.293 4.613 4.320 0.000 0.000 0.238 226 A C 0.790 178.350 177.584 -0.040 0.000 1.289 226 A CA -0.095 51.907 52.037 -0.059 0.000 0.885 226 A CB -0.250 18.730 19.000 -0.033 0.000 0.961 226 A HN 0.408 nan 8.150 nan 0.000 0.499 227 G N 0.138 108.908 108.800 -0.050 0.000 2.539 227 G HA2 0.427 4.387 3.960 0.000 0.000 0.258 227 G HA3 0.427 4.387 3.960 0.000 0.000 0.258 227 G C -0.821 174.062 174.900 -0.027 0.000 1.202 227 G CA -0.857 44.227 45.100 -0.028 0.000 0.851 227 G HN 0.148 nan 8.290 nan 0.000 0.556 228 P HA 0.021 nan 4.420 nan 0.000 0.225 228 P C 0.714 178.003 177.300 -0.018 0.000 1.156 228 P CA 0.949 64.036 63.100 -0.022 0.000 0.787 228 P CB 0.137 31.821 31.700 -0.027 0.000 0.802 229 T N -3.467 111.076 114.554 -0.018 0.000 2.907 229 T HA 0.581 4.931 4.350 0.000 0.000 0.292 229 T C -3.113 171.575 174.700 -0.020 0.000 1.043 229 T CA -2.528 59.562 62.100 -0.016 0.000 1.003 229 T CB 2.236 71.097 68.868 -0.012 0.000 1.084 229 T HN -0.190 nan 8.240 nan 0.000 0.483 230 P HA 0.358 nan 4.420 nan 0.000 0.274 230 P C -2.624 174.660 177.300 -0.026 0.000 1.237 230 P CA -1.667 61.420 63.100 -0.022 0.000 0.793 230 P CB -0.410 31.289 31.700 -0.002 0.000 0.977 231 P HA 0.284 nan 4.420 nan 0.000 0.272 231 P C -0.959 176.330 177.300 -0.019 0.000 1.240 231 P CA 0.030 63.112 63.100 -0.031 0.000 0.791 231 P CB 0.514 32.182 31.700 -0.053 0.000 0.978 232 A N 1.167 123.974 122.820 -0.021 0.000 2.574 232 A HA 0.623 4.944 4.320 0.000 0.000 0.297 232 A C -1.920 175.661 177.584 -0.004 0.000 1.062 232 A CA -0.456 51.559 52.037 -0.037 0.000 0.686 232 A CB 1.162 20.134 19.000 -0.048 0.000 1.285 232 A HN 0.406 nan 8.150 nan 0.000 0.403 233 F N 2.276 122.059 119.950 -0.280 0.000 2.449 233 F HA 0.655 5.181 4.527 -0.000 0.000 0.342 233 F C -0.944 174.693 175.800 -0.273 0.000 1.127 233 F CA -0.894 56.909 58.000 -0.328 0.000 0.975 233 F CB 1.827 40.455 39.000 -0.619 0.000 1.146 233 F HN 0.362 nan 8.300 nan 0.000 0.444 234 V N 6.753 126.269 119.914 -0.663 0.000 2.448 234 V HA 0.528 4.648 4.120 0.000 0.000 0.295 234 V C -0.785 174.875 176.094 -0.723 0.000 1.025 234 V CA -0.843 61.133 62.300 -0.540 0.000 0.859 234 V CB 1.620 33.261 31.823 -0.303 0.000 0.988 234 V HN 0.547 nan 8.190 nan 0.000 0.431 235 V N 6.436 126.021 119.914 -0.549 0.000 2.409 235 V HA 0.504 4.624 4.120 0.000 0.000 0.291 235 V C -0.292 175.672 176.094 -0.217 0.000 1.020 235 V CA -0.528 61.539 62.300 -0.389 0.000 0.848 235 V CB 1.630 33.313 31.823 -0.234 0.000 0.990 235 V HN 0.644 nan 8.190 nan 0.000 0.430 236 L N 3.780 124.847 121.223 -0.259 0.000 2.296 236 L HA 0.639 4.979 4.340 0.000 0.000 0.286 236 L C 0.058 176.885 176.870 -0.072 0.000 1.023 236 L CA -0.126 54.583 54.840 -0.219 0.000 0.812 236 L CB 1.662 43.433 42.059 -0.481 0.000 1.223 236 L HN 0.548 nan 8.230 nan 0.000 0.421 237 S N 0.511 116.299 115.700 0.146 0.000 2.478 237 S HA 0.336 4.806 4.470 0.000 0.000 0.312 237 S C -0.854 173.902 174.600 0.259 0.000 1.094 237 S CA -0.506 57.850 58.200 0.259 0.000 1.081 237 S CB 1.066 64.480 63.200 0.357 0.000 1.007 237 S HN 0.584 nan 8.310 nan 0.000 0.475 238 H N 2.281 121.411 119.070 0.100 0.000 2.683 238 H HA 0.344 4.901 4.556 0.000 0.000 0.270 238 H C -0.574 174.735 175.328 -0.032 0.000 1.201 238 H CA -0.327 55.748 56.048 0.046 0.000 1.277 238 H CB 0.112 29.871 29.762 -0.005 0.000 1.400 238 H HN 0.521 nan 8.280 nan 0.000 0.504 239 E N 4.011 124.098 120.200 -0.188 0.000 2.146 239 E HA 0.289 4.639 4.350 0.000 0.000 0.282 239 E C -0.695 175.770 176.600 -0.225 0.000 0.989 239 E CA -0.888 55.425 56.400 -0.144 0.000 0.799 239 E CB 2.216 31.912 29.700 -0.007 0.000 1.088 239 E HN 0.257 nan 8.360 nan 0.000 0.397 240 V N 5.595 125.389 119.914 -0.200 0.000 2.293 240 V HA 0.211 4.331 4.120 0.000 0.000 0.275 240 V C -2.222 173.811 176.094 -0.102 0.000 1.021 240 V CA -2.159 60.033 62.300 -0.180 0.000 0.815 240 V CB 0.857 32.567 31.823 -0.189 0.000 1.025 240 V HN 0.569 nan 8.190 nan 0.000 0.448 241 P HA 0.128 nan 4.420 nan 0.000 0.261 241 P C 1.108 178.396 177.300 -0.020 0.000 1.173 241 P CA 1.384 64.473 63.100 -0.018 0.000 0.760 241 P CB 0.521 32.211 31.700 -0.017 0.000 0.783 242 G N 2.120 110.928 108.800 0.013 0.000 2.166 242 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 242 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 242 G C 0.373 175.262 174.900 -0.018 0.000 0.986 242 G CA 0.365 45.472 45.100 0.012 0.000 0.683 242 G HN 0.802 nan 8.290 nan 0.000 0.527 243 S N -0.474 115.178 115.700 -0.080 0.000 2.568 243 S HA 0.451 4.921 4.470 0.000 0.000 0.282 243 S C 1.680 176.210 174.600 -0.116 0.000 1.338 243 S CA 0.939 59.036 58.200 -0.172 0.000 1.045 243 S CB 1.442 64.449 63.200 -0.323 0.000 0.873 243 S HN 1.353 nan 8.310 nan 0.000 0.516 244 T N -1.258 113.232 114.554 -0.107 0.000 3.014 244 T HA 0.081 4.431 4.350 0.000 0.000 0.263 244 T C 0.299 174.997 174.700 -0.003 0.000 1.078 244 T CA 0.377 62.465 62.100 -0.019 0.000 1.135 244 T CB -0.300 68.562 68.868 -0.009 0.000 0.895 244 T HN 0.650 nan 8.240 nan 0.000 0.480 245 E N 1.338 121.441 120.200 -0.161 0.000 2.222 245 E HA 0.450 4.800 4.350 0.000 0.000 0.272 245 E C -1.270 175.184 176.600 -0.245 0.000 0.982 245 E CA -0.579 55.762 56.400 -0.099 0.000 0.842 245 E CB 1.291 30.884 29.700 -0.178 0.000 1.144 245 E HN 0.527 nan 8.360 nan 0.000 0.397 246 H N 0.541 119.649 119.070 0.063 0.000 3.092 246 H HA 0.440 4.996 4.556 -0.000 0.000 0.308 246 H C -0.683 174.762 175.328 0.194 0.000 1.047 246 H CA -0.195 55.930 56.048 0.127 0.000 1.466 246 H CB 0.495 30.332 29.762 0.124 0.000 1.597 246 H HN 0.207 nan 8.280 nan 0.000 0.512 247 I N 2.108 122.860 120.570 0.302 0.000 2.378 247 I HA 0.622 4.792 4.170 0.000 0.000 0.291 247 I C -0.103 176.245 176.117 0.385 0.000 0.992 247 I CA -0.841 60.666 61.300 0.344 0.000 1.154 247 I CB 1.724 39.957 38.000 0.389 0.000 1.315 247 I HN 0.564 nan 8.210 nan 0.000 0.448 248 A N 7.570 130.614 122.820 0.374 0.000 2.318 248 A HA 0.811 5.132 4.320 0.000 0.000 0.324 248 A C -0.745 177.032 177.584 0.322 0.000 1.170 248 A CA -0.505 51.739 52.037 0.346 0.000 0.810 248 A CB 0.717 19.891 19.000 0.289 0.000 1.198 248 A HN 0.713 nan 8.150 nan 0.000 0.484 249 L N 3.599 124.940 121.223 0.197 0.000 2.283 249 L HA 0.391 4.731 4.340 0.000 0.000 0.281 249 L C -0.775 176.144 176.870 0.081 0.000 1.033 249 L CA -0.657 54.224 54.840 0.069 0.000 0.848 249 L CB 1.174 43.140 42.059 -0.156 0.000 1.226 249 L HN 0.411 nan 8.230 nan 0.000 0.429 250 V N 2.127 122.143 119.914 0.170 0.000 2.407 250 V HA 0.664 4.784 4.120 0.000 0.000 0.278 250 V C 0.672 176.861 176.094 0.158 0.000 1.037 250 V CA -0.406 62.008 62.300 0.190 0.000 0.900 250 V CB 1.416 33.406 31.823 0.278 0.000 0.983 250 V HN 0.801 nan 8.190 nan 0.000 0.459 251 G N 3.197 112.065 108.800 0.114 0.000 2.513 251 G HA2 0.515 4.475 3.960 0.000 0.000 0.317 251 G HA3 0.515 4.475 3.960 0.000 0.000 0.317 251 G C -0.833 174.131 174.900 0.106 0.000 1.277 251 G CA -0.763 44.393 45.100 0.093 0.000 0.955 251 G HN 0.642 nan 8.290 nan 0.000 0.484 252 K N 1.366 121.832 120.400 0.110 0.000 2.316 252 K HA 0.394 4.714 4.320 0.000 0.000 0.289 252 K C 0.506 177.144 176.600 0.063 0.000 1.070 252 K CA -0.345 56.002 56.287 0.099 0.000 0.928 252 K CB 0.532 33.096 32.500 0.107 0.000 1.039 252 K HN 0.463 nan 8.250 nan 0.000 0.480 253 G N 3.751 112.583 108.800 0.055 0.000 4.873 253 G HA2 0.192 4.152 3.960 0.000 0.000 0.314 253 G HA3 0.192 4.152 3.960 0.000 0.000 0.314 253 G C -0.543 174.373 174.900 0.027 0.000 1.426 253 G CA -0.438 44.680 45.100 0.031 0.000 1.136 253 G HN 0.448 nan 8.290 nan 0.000 0.589 254 V N 2.572 122.502 119.914 0.026 0.000 2.370 254 V HA -0.014 4.106 4.120 0.000 0.000 0.257 254 V C 1.835 177.939 176.094 0.017 0.000 1.064 254 V CA 0.092 62.403 62.300 0.019 0.000 0.975 254 V CB 0.759 32.586 31.823 0.007 0.000 1.067 254 V HN 0.455 nan 8.190 nan 0.000 0.485 255 V N 2.935 122.873 119.914 0.039 0.000 2.626 255 V HA 0.009 4.129 4.120 0.000 0.000 0.252 255 V C 0.399 176.575 176.094 0.136 0.000 1.067 255 V CA 1.127 63.462 62.300 0.058 0.000 1.081 255 V CB -0.787 31.065 31.823 0.048 0.000 0.686 255 V HN 0.648 nan 8.190 nan 0.000 0.468 256 Y N -0.373 119.919 120.300 -0.013 0.000 2.480 256 Y HA 0.590 5.140 4.550 0.000 0.000 0.329 256 Y C -1.702 174.196 175.900 -0.004 0.000 1.127 256 Y CA -1.372 56.722 58.100 -0.010 0.000 1.037 256 Y CB 1.900 40.352 38.460 -0.012 0.000 1.320 256 Y HN 0.114 nan 8.280 nan 0.000 0.446 257 D N 2.525 122.674 120.400 -0.418 0.000 2.453 257 D HA 0.204 4.844 4.640 0.000 0.000 0.238 257 D C 0.691 176.876 176.300 -0.192 0.000 1.088 257 D CA -0.006 53.878 54.000 -0.193 0.000 0.854 257 D CB 1.466 42.162 40.800 -0.172 0.000 1.076 257 D HN 0.664 nan 8.370 nan 0.000 0.533 258 T N 0.525 115.135 114.554 0.094 0.000 3.085 258 T HA 0.223 4.573 4.350 0.000 0.000 0.263 258 T C 1.513 176.242 174.700 0.048 0.000 1.127 258 T CA 0.700 62.890 62.100 0.150 0.000 1.103 258 T CB 0.097 69.071 68.868 0.176 0.000 0.921 258 T HN 0.579 nan 8.240 nan 0.000 0.510 259 G N 0.516 109.323 108.800 0.012 0.000 2.234 259 G HA2 0.200 4.160 3.960 0.000 0.000 0.235 259 G HA3 0.200 4.160 3.960 0.000 0.000 0.235 259 G C 1.037 175.945 174.900 0.014 0.000 0.997 259 G CA 0.250 45.353 45.100 0.004 0.000 0.623 259 G HN 1.770 nan 8.290 nan 0.000 0.514 260 G N -0.563 108.253 108.800 0.027 0.000 2.593 260 G HA2 -0.109 3.851 3.960 0.000 0.000 0.237 260 G HA3 -0.109 3.851 3.960 0.000 0.000 0.237 260 G C 0.923 175.834 174.900 0.018 0.000 1.312 260 G CA 0.277 45.391 45.100 0.022 0.000 0.896 260 G HN 1.182 nan 8.290 nan 0.000 0.574 261 L N 0.322 121.552 121.223 0.012 0.000 2.079 261 L HA -0.040 4.300 4.340 0.000 0.000 0.210 261 L C 2.150 179.025 176.870 0.007 0.000 1.081 261 L CA 1.790 56.636 54.840 0.009 0.000 0.752 261 L CB -0.263 41.799 42.059 0.005 0.000 0.896 261 L HN 0.594 nan 8.230 nan 0.000 0.433 262 Q N 0.794 120.596 119.800 0.005 0.000 3.004 262 Q HA 0.133 4.473 4.340 0.000 0.000 0.256 262 Q C -0.134 175.869 176.000 0.005 0.000 1.387 262 Q CA -0.068 55.737 55.803 0.002 0.000 0.962 262 Q CB 0.057 28.793 28.738 -0.002 0.000 1.676 262 Q HN 0.343 nan 8.270 nan 0.000 0.568 263 I N 1.215 121.791 120.570 0.010 0.000 2.754 263 I HA -0.032 4.138 4.170 0.000 0.000 0.285 263 I C 0.267 176.392 176.117 0.014 0.000 1.166 263 I CA 0.035 61.345 61.300 0.017 0.000 1.417 263 I CB 0.580 38.593 38.000 0.022 0.000 1.382 263 I HN 0.321 nan 8.210 nan 0.000 0.588 264 K N 3.745 124.156 120.400 0.018 0.000 2.180 264 K HA 0.178 4.498 4.320 0.000 0.000 0.251 264 K C 0.125 176.736 176.600 0.019 0.000 1.014 264 K CA -0.259 56.035 56.287 0.012 0.000 0.913 264 K CB 0.554 33.057 32.500 0.006 0.000 1.008 264 K HN 0.712 nan 8.250 nan 0.000 0.490 265 T N -1.862 112.701 114.554 0.015 0.000 2.788 265 T HA 0.082 4.433 4.350 0.000 0.000 0.287 265 T C 1.242 175.957 174.700 0.025 0.000 1.007 265 T CA -0.590 61.520 62.100 0.017 0.000 1.005 265 T CB 1.045 69.921 68.868 0.014 0.000 1.012 265 T HN 0.637 nan 8.240 nan 0.000 0.530 266 K N 0.108 120.523 120.400 0.025 0.000 2.089 266 K HA -0.192 4.128 4.320 0.000 0.000 0.210 266 K C 2.095 178.713 176.600 0.031 0.000 1.048 266 K CA 2.172 58.476 56.287 0.029 0.000 0.926 266 K CB -0.816 31.698 32.500 0.023 0.000 0.714 266 K HN 0.864 nan 8.250 nan 0.000 0.448 267 T N -3.808 110.762 114.554 0.027 0.000 3.065 267 T HA 0.136 4.486 4.350 0.000 0.000 0.252 267 T C 1.725 176.440 174.700 0.026 0.000 1.099 267 T CA 0.423 62.539 62.100 0.027 0.000 1.063 267 T CB 0.602 69.485 68.868 0.025 0.000 0.948 267 T HN 0.278 nan 8.240 nan 0.000 0.506 268 G N 0.577 109.390 108.800 0.022 0.000 2.744 268 G HA2 0.186 4.146 3.960 0.000 0.000 0.211 268 G HA3 0.186 4.146 3.960 0.000 0.000 0.211 268 G C 1.354 176.257 174.900 0.005 0.000 1.146 268 G CA -0.000 45.108 45.100 0.013 0.000 0.787 268 G HN 0.451 nan 8.290 nan 0.000 0.534 269 M N 0.350 119.964 119.600 0.023 0.000 2.334 269 M HA 0.185 4.665 4.480 0.000 0.000 0.266 269 M C -1.617 174.719 176.300 0.061 0.000 1.082 269 M CA 0.025 55.346 55.300 0.035 0.000 1.141 269 M CB -0.109 32.546 32.600 0.092 0.000 1.380 269 M HN -0.066 nan 8.290 nan 0.000 0.440 270 P HA 0.080 nan 4.420 nan 0.000 0.267 270 P C -0.552 176.769 177.300 0.034 0.000 1.200 270 P CA 0.602 63.747 63.100 0.076 0.000 0.772 270 P CB 0.362 32.099 31.700 0.061 0.000 0.855 271 N N -0.237 118.487 118.700 0.040 0.000 2.984 271 N HA -0.147 4.593 4.740 0.000 0.000 0.227 271 N C 0.559 176.031 175.510 -0.064 0.000 0.903 271 N CA 0.979 54.032 53.050 0.004 0.000 0.995 271 N CB -1.620 36.867 38.487 0.000 0.000 1.065 271 N HN 0.385 nan 8.380 nan 0.000 0.585 272 M N 1.094 120.592 119.600 -0.170 0.000 2.659 272 M HA 0.033 4.514 4.480 0.000 0.000 0.243 272 M C 1.983 178.008 176.300 -0.459 0.000 1.111 272 M CA 0.857 55.906 55.300 -0.419 0.000 1.070 272 M CB -0.722 31.468 32.600 -0.682 0.000 1.525 272 M HN 0.394 nan 8.290 nan 0.000 0.517 273 K N 0.437 120.770 120.400 -0.111 0.000 2.360 273 K HA -0.141 4.179 4.320 0.000 0.000 0.201 273 K C 1.388 177.976 176.600 -0.019 0.000 1.046 273 K CA 1.155 57.483 56.287 0.068 0.000 0.940 273 K CB -0.257 32.314 32.500 0.119 0.000 0.748 273 K HN 0.321 nan 8.250 nan 0.000 0.465 274 R N 0.445 120.914 120.500 -0.052 0.000 2.310 274 R HA 0.011 4.352 4.340 0.000 0.000 0.202 274 R C 0.598 176.875 176.300 -0.039 0.000 0.933 274 R CA 0.412 56.490 56.100 -0.036 0.000 1.054 274 R CB 0.062 30.346 30.300 -0.027 0.000 0.985 274 R HN 0.206 nan 8.270 nan 0.000 0.489 275 D N 0.974 121.336 120.400 -0.063 0.000 2.352 275 D HA -0.053 4.587 4.640 0.000 0.000 0.232 275 D C 0.804 177.095 176.300 -0.014 0.000 1.055 275 D CA 0.535 54.506 54.000 -0.049 0.000 0.891 275 D CB 0.399 41.146 40.800 -0.088 0.000 0.897 275 D HN 0.112 nan 8.370 nan 0.000 0.529 276 M N -3.153 116.442 119.600 -0.008 0.000 2.404 276 M HA 0.437 4.917 4.480 0.000 0.000 0.271 276 M C 1.685 177.993 176.300 0.013 0.000 1.128 276 M CA -0.313 54.991 55.300 0.007 0.000 0.982 276 M CB -0.214 32.389 32.600 0.005 0.000 1.445 276 M HN -0.180 nan 8.290 nan 0.000 0.495 277 G N 1.050 109.858 108.800 0.013 0.000 2.442 277 G HA2 -0.065 3.895 3.960 0.000 0.000 0.219 277 G HA3 -0.065 3.895 3.960 0.000 0.000 0.219 277 G C 1.400 176.329 174.900 0.049 0.000 1.141 277 G CA 0.774 45.890 45.100 0.026 0.000 0.763 277 G HN 0.623 nan 8.290 nan 0.000 0.554 278 G N 1.046 109.877 108.800 0.052 0.000 2.418 278 G HA2 0.060 4.020 3.960 0.000 0.000 0.217 278 G HA3 0.060 4.020 3.960 0.000 0.000 0.217 278 G C 2.052 176.988 174.900 0.059 0.000 1.158 278 G CA 1.495 46.640 45.100 0.075 0.000 0.771 278 G HN 0.620 nan 8.290 nan 0.000 0.545 279 A N 1.238 124.082 122.820 0.041 0.000 1.877 279 A HA 0.257 4.577 4.320 0.000 0.000 0.216 279 A C 2.834 180.420 177.584 0.004 0.000 1.186 279 A CA 2.343 54.389 52.037 0.016 0.000 0.620 279 A CB -0.873 18.132 19.000 0.008 0.000 0.822 279 A HN 0.792 nan 8.150 nan 0.000 0.443 280 A N -0.506 122.323 122.820 0.014 0.000 1.877 280 A HA 0.104 4.425 4.320 0.000 0.000 0.216 280 A C 2.430 180.031 177.584 0.027 0.000 1.186 280 A CA 2.015 54.060 52.037 0.014 0.000 0.620 280 A CB -1.427 17.584 19.000 0.018 0.000 0.822 280 A HN 0.748 nan 8.150 nan 0.000 0.443 281 G N -1.091 107.740 108.800 0.053 0.000 2.418 281 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 281 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 281 G C 1.482 176.406 174.900 0.039 0.000 1.158 281 G CA 1.325 46.473 45.100 0.080 0.000 0.771 281 G HN 0.320 nan 8.290 nan 0.000 0.545 282 M N -0.009 119.589 119.600 -0.004 0.000 2.132 282 M HA 0.098 4.578 4.480 0.000 0.000 0.263 282 M C 2.456 178.720 176.300 -0.060 0.000 1.065 282 M CA 0.665 55.909 55.300 -0.094 0.000 1.122 282 M CB -1.286 31.257 32.600 -0.095 0.000 1.365 282 M HN 0.276 nan 8.290 nan 0.000 0.411 283 L N 0.933 122.133 121.223 -0.040 0.000 2.012 283 L HA -0.182 4.158 4.340 0.000 0.000 0.210 283 L C 2.246 179.141 176.870 0.042 0.000 1.073 283 L CA 1.955 56.779 54.840 -0.026 0.000 0.748 283 L CB -0.616 41.422 42.059 -0.035 0.000 0.891 283 L HN 0.247 nan 8.230 nan 0.000 0.431 284 E N -0.211 120.005 120.200 0.028 0.000 2.216 284 E HA -0.049 4.302 4.350 0.000 0.000 0.192 284 E C 2.209 178.828 176.600 0.031 0.000 0.988 284 E CA 1.008 57.427 56.400 0.032 0.000 0.834 284 E CB -0.415 29.299 29.700 0.023 0.000 0.772 284 E HN 0.634 nan 8.360 nan 0.000 0.479 285 A N 1.013 123.849 122.820 0.026 0.000 1.883 285 A HA -0.232 4.088 4.320 0.000 0.000 0.217 285 A C 2.157 179.731 177.584 -0.018 0.000 1.186 285 A CA 1.562 53.609 52.037 0.018 0.000 0.624 285 A CB -0.959 18.034 19.000 -0.011 0.000 0.822 285 A HN 0.351 nan 8.150 nan 0.000 0.444 286 Y N 0.669 120.872 120.300 -0.161 0.000 2.165 286 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 286 Y C 2.905 178.708 175.900 -0.162 0.000 1.155 286 Y CA 1.920 59.896 58.100 -0.208 0.000 1.164 286 Y CB -0.411 37.945 38.460 -0.175 0.000 0.978 286 Y HN 0.329 nan 8.280 nan 0.000 0.513 287 S N -0.027 115.696 115.700 0.039 0.000 2.356 287 S HA -0.234 4.236 4.470 0.000 0.000 0.223 287 S C 2.274 176.839 174.600 -0.059 0.000 1.032 287 S CA 1.491 59.678 58.200 -0.022 0.000 1.005 287 S CB -0.908 62.319 63.200 0.045 0.000 0.867 287 S HN 0.646 nan 8.310 nan 0.000 0.449 288 A N 1.277 124.095 122.820 -0.002 0.000 1.902 288 A HA 0.051 4.371 4.320 0.000 0.000 0.217 288 A C 2.252 179.940 177.584 0.173 0.000 1.181 288 A CA 1.498 53.593 52.037 0.096 0.000 0.623 288 A CB -0.796 18.256 19.000 0.087 0.000 0.818 288 A HN 0.585 nan 8.150 nan 0.000 0.443 289 L N -0.703 120.516 121.223 -0.007 0.000 2.056 289 L HA -0.131 4.209 4.340 0.000 0.000 0.207 289 L C 2.421 179.214 176.870 -0.129 0.000 1.078 289 L CA 0.989 55.788 54.840 -0.067 0.000 0.749 289 L CB -0.461 41.355 42.059 -0.404 0.000 0.901 289 L HN 0.234 nan 8.230 nan 0.000 0.433 290 V N -0.405 119.275 119.914 -0.391 0.000 2.667 290 V HA -0.195 3.925 4.120 0.000 0.000 0.252 290 V C 2.294 178.254 176.094 -0.223 0.000 1.065 290 V CA 1.308 63.310 62.300 -0.496 0.000 1.083 290 V CB -0.492 30.837 31.823 -0.824 0.000 0.692 290 V HN 0.381 nan 8.190 nan 0.000 0.468 291 K N -0.664 119.658 120.400 -0.131 0.000 2.360 291 K HA -0.079 4.241 4.320 0.000 0.000 0.201 291 K C 0.759 177.133 176.600 -0.375 0.000 1.046 291 K CA 0.810 56.987 56.287 -0.183 0.000 0.945 291 K CB -0.068 32.364 32.500 -0.115 0.000 0.750 291 K HN 0.585 nan 8.250 nan 0.000 0.464 292 H N -0.541 118.552 119.070 0.037 0.000 2.534 292 H HA 0.130 4.686 4.556 -0.000 0.000 0.250 292 H C 0.283 175.650 175.328 0.065 0.000 1.256 292 H CA 0.155 56.243 56.048 0.068 0.000 1.000 292 H CB 0.740 30.566 29.762 0.106 0.000 1.801 292 H HN 0.323 nan 8.280 nan 0.000 0.569 293 G N 1.510 110.366 108.800 0.093 0.000 2.272 293 G HA2 -0.310 3.650 3.960 0.000 0.000 0.280 293 G HA3 -0.310 3.650 3.960 0.000 0.000 0.280 293 G C -0.069 174.918 174.900 0.144 0.000 1.067 293 G CA -0.206 44.955 45.100 0.102 0.000 0.902 293 G HN 0.441 nan 8.290 nan 0.000 0.500 294 F N 1.924 121.877 119.950 0.005 0.000 2.571 294 F HA 0.361 4.889 4.527 0.002 0.000 0.384 294 F C 1.677 177.561 175.800 0.139 0.000 1.058 294 F CA 0.692 58.708 58.000 0.026 0.000 1.200 294 F CB 0.838 39.744 39.000 -0.155 0.000 1.077 294 F HN 0.308 nan 8.300 nan 0.000 0.558 295 S N 3.374 118.845 115.700 -0.381 0.000 2.548 295 S HA 0.165 4.635 4.470 0.000 0.000 0.215 295 S C 0.366 174.776 174.600 -0.317 0.000 0.976 295 S CA -0.277 57.785 58.200 -0.229 0.000 0.908 295 S CB -0.089 63.006 63.200 -0.175 0.000 0.781 295 S HN 0.627 nan 8.310 nan 0.000 0.519 296 Q N 1.268 120.753 119.800 -0.526 0.000 2.306 296 Q HA 0.435 4.775 4.340 0.000 0.000 0.269 296 Q C -0.705 175.288 176.000 -0.012 0.000 1.053 296 Q CA -0.387 55.189 55.803 -0.378 0.000 0.879 296 Q CB 0.900 29.243 28.738 -0.658 0.000 1.344 296 Q HN 0.139 nan 8.270 nan 0.000 0.464 297 T N 1.781 116.234 114.554 -0.169 0.000 2.853 297 T HA 0.332 4.682 4.350 0.000 0.000 0.298 297 T C -0.307 174.401 174.700 0.015 0.000 0.978 297 T CA 0.006 62.032 62.100 -0.124 0.000 1.152 297 T CB -0.095 68.612 68.868 -0.268 0.000 0.914 297 T HN 0.266 nan 8.240 nan 0.000 0.539 298 L N 4.528 125.744 121.223 -0.011 0.000 2.431 298 L HA 0.471 4.811 4.340 0.000 0.000 0.266 298 L C -1.195 175.631 176.870 -0.073 0.000 0.978 298 L CA -0.465 54.394 54.840 0.031 0.000 0.822 298 L CB 1.721 43.757 42.059 -0.039 0.000 1.310 298 L HN 0.659 nan 8.230 nan 0.000 0.409 299 H N 3.509 122.731 119.070 0.253 0.000 2.600 299 H HA 0.762 5.318 4.556 0.000 0.000 0.357 299 H C -0.938 174.380 175.328 -0.017 0.000 1.106 299 H CA -0.724 55.408 56.048 0.140 0.000 1.193 299 H CB 2.087 31.929 29.762 0.133 0.000 1.594 299 H HN 0.774 nan 8.280 nan 0.000 0.526 300 A N 2.035 124.710 122.820 -0.243 0.000 2.276 300 A HA 0.500 4.821 4.320 0.000 0.000 0.316 300 A C -0.349 177.096 177.584 -0.232 0.000 1.229 300 A CA -0.478 51.372 52.037 -0.311 0.000 0.851 300 A CB 0.255 18.861 19.000 -0.656 0.000 1.165 300 A HN 0.732 nan 8.150 nan 0.000 0.513 301 C N 3.743 122.968 119.300 -0.125 0.000 2.321 301 C HA 0.540 5.000 4.460 0.000 0.000 0.323 301 C C -0.158 174.751 174.990 -0.135 0.000 1.191 301 C CA -0.551 58.353 59.018 -0.191 0.000 1.455 301 C CB -0.776 27.027 27.740 0.104 0.000 2.083 301 C HN 0.739 nan 8.230 nan 0.000 0.442 302 L N 2.603 123.649 121.223 -0.295 0.000 2.287 302 L HA 0.449 4.789 4.340 0.000 0.000 0.287 302 L C -0.405 176.455 176.870 -0.017 0.000 1.022 302 L CA -0.143 54.623 54.840 -0.123 0.000 0.814 302 L CB 0.895 42.864 42.059 -0.149 0.000 1.217 302 L HN 0.624 nan 8.230 nan 0.000 0.420 303 C N 5.313 124.694 119.300 0.134 0.000 2.239 303 C HA 0.565 5.025 4.460 0.000 0.000 0.325 303 C C 0.351 175.397 174.990 0.093 0.000 1.231 303 C CA -0.658 58.483 59.018 0.206 0.000 1.652 303 C CB -0.646 27.228 27.740 0.223 0.000 2.284 303 C HN 0.568 nan 8.230 nan 0.000 0.499 304 I N 4.712 125.318 120.570 0.059 0.000 2.411 304 I HA 0.588 4.758 4.170 0.000 0.000 0.284 304 I C -0.157 175.969 176.117 0.014 0.000 1.012 304 I CA -0.145 61.167 61.300 0.021 0.000 1.119 304 I CB 1.066 39.060 38.000 -0.010 0.000 1.261 304 I HN 0.562 nan 8.210 nan 0.000 0.448 305 V N 1.916 121.839 119.914 0.016 0.000 3.147 305 V HA 0.627 4.747 4.120 0.000 0.000 0.306 305 V C -1.053 175.052 176.094 0.017 0.000 1.209 305 V CA -0.720 61.583 62.300 0.006 0.000 1.023 305 V CB 2.116 33.940 31.823 0.003 0.000 1.059 305 V HN 0.761 nan 8.190 nan 0.000 0.435 306 E N 2.012 122.221 120.200 0.015 0.000 2.171 306 E HA 0.460 4.810 4.350 0.000 0.000 0.271 306 E C -1.110 175.511 176.600 0.035 0.000 0.916 306 E CA -0.722 55.705 56.400 0.045 0.000 0.774 306 E CB 1.591 31.322 29.700 0.051 0.000 1.128 306 E HN 0.827 nan 8.360 nan 0.000 0.403 307 N N 4.115 122.849 118.700 0.056 0.000 2.500 307 N HA 0.201 4.941 4.740 0.000 0.000 0.236 307 N C -1.298 174.253 175.510 0.068 0.000 1.022 307 N CA -0.142 52.933 53.050 0.041 0.000 0.935 307 N CB 0.418 38.921 38.487 0.028 0.000 1.147 307 N HN 0.493 nan 8.380 nan 0.000 0.512 308 N N 1.709 120.435 118.700 0.043 0.000 3.167 308 N HA 0.504 5.245 4.740 0.000 0.000 0.323 308 N C -1.711 173.813 175.510 0.024 0.000 1.478 308 N CA -0.412 52.666 53.050 0.047 0.000 0.753 308 N CB 1.554 40.060 38.487 0.032 0.000 1.721 308 N HN 0.052 nan 8.380 nan 0.000 0.618 309 V N 1.095 121.020 119.914 0.018 0.000 2.444 309 V HA 0.626 4.746 4.120 0.000 0.000 0.294 309 V C -0.407 175.690 176.094 0.005 0.000 1.022 309 V CA -0.360 61.947 62.300 0.013 0.000 0.850 309 V CB 0.823 32.656 31.823 0.018 0.000 0.992 309 V HN 0.836 nan 8.190 nan 0.000 0.426 310 S N 4.744 120.446 115.700 0.003 0.000 2.615 310 S HA 0.558 5.029 4.470 0.000 0.000 0.268 310 S C -2.738 171.864 174.600 0.003 0.000 1.146 310 S CA -0.931 57.270 58.200 0.001 0.000 0.818 310 S CB 1.814 65.012 63.200 -0.003 0.000 1.111 310 S HN 0.323 nan 8.310 nan 0.000 0.465 311 P HA 0.075 nan 4.420 nan 0.000 0.223 311 P C 1.214 178.520 177.300 0.011 0.000 1.144 311 P CA 0.933 64.037 63.100 0.007 0.000 0.783 311 P CB -0.339 31.365 31.700 0.008 0.000 0.771 312 I N -5.569 115.007 120.570 0.011 0.000 3.883 312 I HA 0.363 4.533 4.170 0.000 0.000 0.326 312 I C 0.809 176.935 176.117 0.015 0.000 1.283 312 I CA -0.529 60.782 61.300 0.018 0.000 1.161 312 I CB -0.368 37.646 38.000 0.022 0.000 1.012 312 I HN -0.269 nan 8.210 nan 0.000 0.421 313 A N 1.841 124.664 122.820 0.006 0.000 2.406 313 A HA 0.205 4.525 4.320 0.000 0.000 0.243 313 A C 0.191 177.782 177.584 0.011 0.000 1.082 313 A CA -0.245 51.794 52.037 0.003 0.000 0.786 313 A CB -0.081 18.921 19.000 0.002 0.000 1.029 313 A HN 0.485 nan 8.150 nan 0.000 0.495 314 N N 0.992 119.701 118.700 0.014 0.000 2.293 314 N HA 0.061 4.801 4.740 0.000 0.000 0.253 314 N C -0.320 175.191 175.510 0.001 0.000 1.248 314 N CA 0.863 53.918 53.050 0.008 0.000 0.845 314 N CB 0.190 38.685 38.487 0.014 0.000 1.073 314 N HN 0.520 nan 8.380 nan 0.000 0.464 315 K N 2.174 122.571 120.400 -0.006 0.000 2.318 315 K HA 0.443 4.763 4.320 0.000 0.000 0.249 315 K C -2.470 174.124 176.600 -0.010 0.000 0.942 315 K CA -1.737 54.547 56.287 -0.006 0.000 0.808 315 K CB 1.964 34.460 32.500 -0.008 0.000 1.189 315 K HN 0.313 nan 8.250 nan 0.000 0.428 316 P HA 0.002 nan 4.420 nan 0.000 0.268 316 P C -0.645 176.646 177.300 -0.014 0.000 1.204 316 P CA 0.539 63.633 63.100 -0.011 0.000 0.768 316 P CB 0.572 32.266 31.700 -0.010 0.000 0.842 317 D N -1.300 119.090 120.400 -0.017 0.000 1.921 317 D HA -0.114 4.526 4.640 0.000 0.000 0.182 317 D C -0.235 176.050 176.300 -0.025 0.000 1.254 317 D CA 1.109 55.098 54.000 -0.019 0.000 1.227 317 D CB -1.725 39.064 40.800 -0.017 0.000 1.296 317 D HN 0.402 nan 8.370 nan 0.000 0.577 318 D N 0.685 121.068 120.400 -0.029 0.000 2.472 318 D HA 0.255 4.895 4.640 0.000 0.000 0.237 318 D C 0.619 176.889 176.300 -0.049 0.000 1.141 318 D CA 0.585 54.558 54.000 -0.045 0.000 0.875 318 D CB 0.425 41.192 40.800 -0.055 0.000 1.192 318 D HN 0.289 nan 8.370 nan 0.000 0.450 319 I N 3.028 123.561 120.570 -0.061 0.000 2.406 319 I HA 0.356 4.527 4.170 0.000 0.000 0.290 319 I C 0.196 176.258 176.117 -0.092 0.000 0.999 319 I CA -0.837 60.429 61.300 -0.057 0.000 1.124 319 I CB 1.194 39.169 38.000 -0.040 0.000 1.289 319 I HN 0.219 nan 8.210 nan 0.000 0.441 320 I N 2.425 122.944 120.570 -0.085 0.000 2.797 320 I HA 0.583 4.753 4.170 0.000 0.000 0.307 320 I C -0.732 175.360 176.117 -0.042 0.000 1.033 320 I CA -0.948 60.286 61.300 -0.109 0.000 1.071 320 I CB 2.033 39.952 38.000 -0.135 0.000 1.255 320 I HN 0.474 nan 8.210 nan 0.000 0.445 321 K N 4.528 124.915 120.400 -0.022 0.000 2.240 321 K HA 0.453 4.773 4.320 0.000 0.000 0.271 321 K C -0.663 175.915 176.600 -0.036 0.000 1.018 321 K CA -0.767 55.504 56.287 -0.027 0.000 0.874 321 K CB 1.000 33.482 32.500 -0.030 0.000 1.098 321 K HN 0.587 nan 8.250 nan 0.000 0.458 322 M N 3.863 123.404 119.600 -0.098 0.000 2.197 322 M HA 0.064 4.544 4.480 0.000 0.000 0.305 322 M C 1.351 177.487 176.300 -0.272 0.000 1.162 322 M CA -0.354 54.830 55.300 -0.194 0.000 1.099 322 M CB 0.039 32.424 32.600 -0.357 0.000 1.430 322 M HN 0.667 nan 8.290 nan 0.000 0.481 323 L N 1.784 122.796 121.223 -0.350 0.000 2.081 323 L HA -0.215 4.125 4.340 0.000 0.000 0.212 323 L C 2.395 178.824 176.870 -0.734 0.000 1.080 323 L CA 2.299 56.862 54.840 -0.463 0.000 0.754 323 L CB -0.724 41.039 42.059 -0.493 0.000 0.893 323 L HN 0.943 nan 8.230 nan 0.000 0.433 324 S N -1.212 113.870 115.700 -1.030 0.000 2.469 324 S HA 0.046 4.516 4.470 0.000 0.000 0.238 324 S C 1.765 175.944 174.600 -0.701 0.000 0.998 324 S CA 0.803 58.090 58.200 -1.522 0.000 0.957 324 S CB -0.670 62.042 63.200 -0.814 0.000 0.764 324 S HN 0.855 nan 8.310 nan 0.000 0.514 325 G N 0.664 109.221 108.800 -0.404 0.000 2.217 325 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 325 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 325 G C 0.057 174.875 174.900 -0.138 0.000 0.990 325 G CA 0.271 45.242 45.100 -0.215 0.000 0.627 325 G HN 0.615 nan 8.290 nan 0.000 0.522 326 K N 1.479 121.809 120.400 -0.117 0.000 2.154 326 K HA 0.526 4.846 4.320 0.000 0.000 0.264 326 K C 0.714 177.324 176.600 0.017 0.000 1.008 326 K CA 0.414 56.677 56.287 -0.039 0.000 0.937 326 K CB 0.735 33.204 32.500 -0.052 0.000 1.002 326 K HN 0.339 nan 8.250 nan 0.000 0.469 327 T N -1.869 112.695 114.554 0.016 0.000 2.902 327 T HA 0.495 4.845 4.350 0.000 0.000 0.283 327 T C -0.272 174.459 174.700 0.052 0.000 1.009 327 T CA -0.904 61.206 62.100 0.018 0.000 1.051 327 T CB 1.154 70.018 68.868 -0.007 0.000 0.999 327 T HN 0.141 nan 8.240 nan 0.000 0.474 328 V N 2.367 122.306 119.914 0.041 0.000 2.531 328 V HA 0.415 4.535 4.120 0.000 0.000 0.301 328 V C 0.018 176.121 176.094 0.013 0.000 1.034 328 V CA -0.933 61.398 62.300 0.053 0.000 0.865 328 V CB 1.572 33.443 31.823 0.079 0.000 0.995 328 V HN 1.063 nan 8.190 nan 0.000 0.424 329 E N 4.869 125.074 120.200 0.008 0.000 2.152 329 E HA 0.370 4.720 4.350 0.000 0.000 0.285 329 E C -0.799 175.799 176.600 -0.004 0.000 1.043 329 E CA -0.479 55.916 56.400 -0.008 0.000 0.839 329 E CB 0.790 30.481 29.700 -0.015 0.000 1.069 329 E HN 0.636 nan 8.360 nan 0.000 0.399 330 I N 5.689 126.254 120.570 -0.009 0.000 2.308 330 I HA 0.026 4.196 4.170 0.000 0.000 0.293 330 I C 0.968 177.080 176.117 -0.009 0.000 1.078 330 I CA -0.337 60.961 61.300 -0.004 0.000 1.292 330 I CB 0.319 38.315 38.000 -0.006 0.000 1.423 330 I HN 0.556 nan 8.210 nan 0.000 0.493 331 N N 4.352 123.048 118.700 -0.008 0.000 2.236 331 N HA 0.014 4.754 4.740 0.000 0.000 0.196 331 N C -0.079 175.425 175.510 -0.010 0.000 1.114 331 N CA 0.046 53.089 53.050 -0.012 0.000 0.859 331 N CB 0.221 38.697 38.487 -0.018 0.000 0.982 331 N HN 0.460 nan 8.380 nan 0.000 0.493 332 N N 0.363 119.060 118.700 -0.005 0.000 2.629 332 N HA 0.065 4.805 4.740 0.000 0.000 0.277 332 N C 0.262 175.773 175.510 0.002 0.000 1.188 332 N CA -0.081 52.966 53.050 -0.004 0.000 0.835 332 N CB 1.271 39.754 38.487 -0.006 0.000 1.420 332 N HN 0.095 nan 8.380 nan 0.000 0.542 333 T N -1.118 113.437 114.554 0.002 0.000 3.035 333 T HA -0.059 4.291 4.350 0.000 0.000 0.268 333 T C 0.981 175.685 174.700 0.006 0.000 1.109 333 T CA 0.862 62.966 62.100 0.006 0.000 1.119 333 T CB 0.039 68.911 68.868 0.006 0.000 0.900 333 T HN 0.254 nan 8.240 nan 0.000 0.503 334 D N 1.624 122.026 120.400 0.002 0.000 2.336 334 D HA 0.263 4.903 4.640 0.000 0.000 0.229 334 D C 0.889 177.191 176.300 0.004 0.000 1.061 334 D CA 0.109 54.108 54.000 -0.001 0.000 0.875 334 D CB -0.312 40.483 40.800 -0.007 0.000 0.904 334 D HN 0.569 nan 8.370 nan 0.000 0.525 335 A N 0.268 123.095 122.820 0.011 0.000 3.154 335 A HA 0.273 4.593 4.320 0.000 0.000 0.310 335 A C 0.976 178.580 177.584 0.032 0.000 1.093 335 A CA -0.443 51.608 52.037 0.022 0.000 1.006 335 A CB 0.074 19.087 19.000 0.021 0.000 1.084 335 A HN 0.087 nan 8.150 nan 0.000 0.549 336 E N -0.403 119.815 120.200 0.029 0.000 2.431 336 E HA 0.022 4.372 4.350 0.000 0.000 0.200 336 E C 1.948 178.575 176.600 0.044 0.000 0.995 336 E CA 0.500 56.920 56.400 0.033 0.000 0.915 336 E CB 0.338 30.054 29.700 0.025 0.000 0.930 336 E HN 0.665 nan 8.360 nan 0.000 0.496 337 G N 2.798 111.629 108.800 0.051 0.000 2.440 337 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 337 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 337 G C 1.675 176.632 174.900 0.095 0.000 1.154 337 G CA 0.905 46.047 45.100 0.071 0.000 0.767 337 G HN 0.222 nan 8.290 nan 0.000 0.552 338 R N 0.196 120.754 120.500 0.098 0.000 2.148 338 R HA 0.156 4.496 4.340 0.000 0.000 0.227 338 R C 2.279 178.625 176.300 0.076 0.000 1.103 338 R CA 0.889 57.057 56.100 0.112 0.000 0.983 338 R CB -0.617 29.749 30.300 0.110 0.000 0.874 338 R HN 0.378 nan 8.270 nan 0.000 0.451 339 L N 1.716 122.969 121.223 0.050 0.000 2.027 339 L HA -0.093 4.248 4.340 0.000 0.000 0.206 339 L C 2.796 179.667 176.870 0.002 0.000 1.074 339 L CA 1.402 56.246 54.840 0.008 0.000 0.745 339 L CB -0.581 41.488 42.059 0.017 0.000 0.898 339 L HN 0.277 nan 8.230 nan 0.000 0.433 340 I N -2.329 118.267 120.570 0.042 0.000 2.394 340 I HA -0.233 3.938 4.170 0.000 0.000 0.251 340 I C 2.270 178.434 176.117 0.078 0.000 1.136 340 I CA 1.384 62.718 61.300 0.056 0.000 1.425 340 I CB -0.302 37.740 38.000 0.070 0.000 1.079 340 I HN 0.135 nan 8.210 nan 0.000 0.425 341 L N 1.498 122.784 121.223 0.105 0.000 2.141 341 L HA -0.061 4.279 4.340 0.000 0.000 0.209 341 L C 3.106 180.045 176.870 0.116 0.000 1.094 341 L CA 1.137 56.070 54.840 0.155 0.000 0.763 341 L CB -0.702 41.485 42.059 0.213 0.000 0.908 341 L HN 0.362 nan 8.230 nan 0.000 0.437 342 A N 0.027 122.867 122.820 0.033 0.000 1.940 342 A HA -0.256 4.064 4.320 0.000 0.000 0.219 342 A C 1.900 179.437 177.584 -0.078 0.000 1.176 342 A CA 2.186 54.181 52.037 -0.070 0.000 0.631 342 A CB -0.477 18.342 19.000 -0.302 0.000 0.814 342 A HN 0.346 nan 8.150 nan 0.000 0.446 343 D N -0.580 119.774 120.400 -0.076 0.000 2.103 343 D HA -0.018 4.622 4.640 0.000 0.000 0.199 343 D C 2.165 178.476 176.300 0.018 0.000 0.978 343 D CA 1.375 55.338 54.000 -0.062 0.000 0.829 343 D CB -0.813 39.961 40.800 -0.043 0.000 0.981 343 D HN 0.392 nan 8.370 nan 0.000 0.464 344 G N 1.084 109.918 108.800 0.056 0.000 2.476 344 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 344 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 344 G C 1.834 176.899 174.900 0.276 0.000 1.164 344 G CA 1.890 47.116 45.100 0.210 0.000 0.768 344 G HN 0.353 nan 8.290 nan 0.000 0.560 345 V N -2.028 118.009 119.914 0.205 0.000 2.453 345 V HA 0.039 4.159 4.120 0.000 0.000 0.247 345 V C 2.409 178.563 176.094 0.101 0.000 1.048 345 V CA 1.785 64.180 62.300 0.157 0.000 1.049 345 V CB -0.814 31.061 31.823 0.086 0.000 0.672 345 V HN 0.204 nan 8.190 nan 0.000 0.457 346 F N 0.731 120.660 119.950 -0.034 0.000 2.134 346 F HA -0.111 4.417 4.527 0.001 0.000 0.299 346 F C 2.318 178.094 175.800 -0.040 0.000 1.097 346 F CA 1.991 59.946 58.000 -0.074 0.000 1.264 346 F CB -0.541 38.389 39.000 -0.117 0.000 1.001 346 F HN 0.244 nan 8.300 nan 0.000 0.479 347 Y N 0.641 120.921 120.300 -0.034 0.000 2.128 347 Y HA -0.231 4.320 4.550 0.000 0.000 0.284 347 Y C 2.415 178.269 175.900 -0.077 0.000 1.154 347 Y CA 1.832 59.893 58.100 -0.066 0.000 1.149 347 Y CB -0.887 37.625 38.460 0.087 0.000 0.976 347 Y HN 0.100 nan 8.280 nan 0.000 0.505 348 A N 0.278 123.193 122.820 0.159 0.000 1.883 348 A HA -0.252 4.068 4.320 0.000 0.000 0.217 348 A C 2.309 179.819 177.584 -0.123 0.000 1.186 348 A CA 2.094 54.168 52.037 0.061 0.000 0.624 348 A CB -0.802 18.295 19.000 0.161 0.000 0.822 348 A HN 0.536 nan 8.150 nan 0.000 0.444 349 K N -0.961 119.325 120.400 -0.192 0.000 2.001 349 K HA -0.157 4.163 4.320 0.000 0.000 0.208 349 K C 2.149 178.518 176.600 -0.385 0.000 1.048 349 K CA 1.587 57.713 56.287 -0.268 0.000 0.932 349 K CB -0.164 32.157 32.500 -0.298 0.000 0.715 349 K HN 0.496 nan 8.250 nan 0.000 0.437 350 E N -0.722 119.109 120.200 -0.614 0.000 2.140 350 E HA -0.054 4.296 4.350 0.000 0.000 0.191 350 E C 1.624 177.945 176.600 -0.466 0.000 0.973 350 E CA 1.064 57.092 56.400 -0.619 0.000 0.829 350 E CB 0.354 29.449 29.700 -1.008 0.000 0.781 350 E HN 0.317 nan 8.360 nan 0.000 0.466 351 T N 0.957 115.166 114.554 -0.574 0.000 2.953 351 T HA 0.114 4.464 4.350 0.000 0.000 0.247 351 T C 1.915 176.346 174.700 -0.449 0.000 1.029 351 T CA 0.249 62.002 62.100 -0.578 0.000 1.144 351 T CB 0.050 68.296 68.868 -1.037 0.000 0.870 351 T HN 0.064 nan 8.240 nan 0.000 0.446 352 L N 0.656 121.596 121.223 -0.471 0.000 2.478 352 L HA 0.139 4.479 4.340 0.000 0.000 0.223 352 L C 0.518 177.269 176.870 -0.197 0.000 1.140 352 L CA 0.309 54.941 54.840 -0.345 0.000 0.842 352 L CB -0.283 41.466 42.059 -0.517 0.000 0.953 352 L HN 0.136 nan 8.230 nan 0.000 0.452 353 K N -0.937 119.341 120.400 -0.204 0.000 3.129 353 K HA -0.173 4.147 4.320 0.000 0.000 0.273 353 K C 0.292 176.839 176.600 -0.089 0.000 1.123 353 K CA 0.880 57.069 56.287 -0.163 0.000 0.800 353 K CB -2.378 30.015 32.500 -0.178 0.000 1.238 353 K HN 0.335 nan 8.250 nan 0.000 0.492 354 A N 0.758 123.565 122.820 -0.022 0.000 2.462 354 A HA 0.364 4.684 4.320 0.000 0.000 0.243 354 A C 1.478 179.100 177.584 0.062 0.000 1.076 354 A CA 0.702 52.805 52.037 0.110 0.000 0.773 354 A CB 0.228 19.319 19.000 0.152 0.000 1.010 354 A HN 0.444 nan 8.150 nan 0.000 0.493 355 T N -1.752 112.870 114.554 0.112 0.000 3.010 355 T HA 0.249 4.600 4.350 0.000 0.000 0.257 355 T C 0.307 175.053 174.700 0.077 0.000 1.020 355 T CA 0.605 62.748 62.100 0.072 0.000 0.938 355 T CB 0.044 68.957 68.868 0.075 0.000 1.049 355 T HN 0.514 nan 8.240 nan 0.000 0.522 356 T N 2.586 117.201 114.554 0.102 0.000 2.847 356 T HA 0.651 5.001 4.350 0.000 0.000 0.291 356 T C -0.801 173.904 174.700 0.009 0.000 0.998 356 T CA -0.479 61.634 62.100 0.022 0.000 0.967 356 T CB 1.195 70.107 68.868 0.074 0.000 0.954 356 T HN 0.267 nan 8.240 nan 0.000 0.441 357 I N 3.822 124.356 120.570 -0.060 0.000 2.411 357 I HA 0.449 4.619 4.170 0.000 0.000 0.284 357 I C -1.000 175.141 176.117 0.041 0.000 1.012 357 I CA -0.781 60.581 61.300 0.103 0.000 1.119 357 I CB 1.121 39.253 38.000 0.219 0.000 1.261 357 I HN 0.494 nan 8.210 nan 0.000 0.448 358 F N 3.850 123.975 119.950 0.291 0.000 2.421 358 F HA 0.382 4.909 4.527 -0.000 0.000 0.337 358 F C 0.214 176.179 175.800 0.274 0.000 1.105 358 F CA -0.747 57.418 58.000 0.275 0.000 1.049 358 F CB 1.263 40.420 39.000 0.261 0.000 1.139 358 F HN 0.468 nan 8.300 nan 0.000 0.479 359 D N 2.631 123.326 120.400 0.492 0.000 2.498 359 D HA 0.561 5.201 4.640 0.000 0.000 0.247 359 D C -0.953 175.535 176.300 0.315 0.000 1.070 359 D CA -0.745 53.503 54.000 0.413 0.000 0.842 359 D CB 2.009 43.113 40.800 0.506 0.000 1.361 359 D HN 0.559 nan 8.370 nan 0.000 0.484 360 M N 2.432 122.173 119.600 0.235 0.000 2.393 360 M HA 0.735 5.215 4.480 0.000 0.000 0.299 360 M C -2.041 174.338 176.300 0.133 0.000 1.103 360 M CA -0.443 54.960 55.300 0.172 0.000 0.910 360 M CB 1.881 34.618 32.600 0.230 0.000 1.659 360 M HN 0.820 nan 8.290 nan 0.000 0.445 361 A N 1.656 124.525 122.820 0.082 0.000 2.594 361 A HA 0.620 4.940 4.320 0.000 0.000 0.296 361 A C -0.701 176.907 177.584 0.040 0.000 1.061 361 A CA -0.640 51.449 52.037 0.087 0.000 0.689 361 A CB 1.315 20.408 19.000 0.155 0.000 1.280 361 A HN 0.773 nan 8.150 nan 0.000 0.406 362 T N 1.309 115.882 114.554 0.033 0.000 3.176 362 T HA 0.483 4.833 4.350 0.000 0.000 0.301 362 T C 0.637 175.358 174.700 0.035 0.000 1.115 362 T CA -0.169 61.937 62.100 0.010 0.000 1.027 362 T CB -0.644 68.220 68.868 -0.008 0.000 1.063 362 T HN 0.394 nan 8.240 nan 0.000 0.669 363 L N 2.578 123.837 121.223 0.060 0.000 2.187 363 L HA 0.292 4.632 4.340 0.000 0.000 0.197 363 L C 1.630 178.535 176.870 0.058 0.000 1.090 363 L CA 0.554 55.444 54.840 0.084 0.000 0.781 363 L CB -0.426 41.728 42.059 0.158 0.000 0.956 363 L HN 0.783 nan 8.230 nan 0.000 0.463 364 T N -3.524 111.066 114.554 0.060 0.000 2.908 364 T HA 0.517 4.868 4.350 0.000 0.000 0.290 364 T C 0.836 175.559 174.700 0.039 0.000 1.034 364 T CA -0.243 61.880 62.100 0.039 0.000 1.010 364 T CB 1.665 70.557 68.868 0.041 0.000 1.068 364 T HN 0.171 nan 8.240 nan 0.000 0.481 365 G N 0.166 108.982 108.800 0.026 0.000 2.484 365 G HA2 0.159 4.119 3.960 0.000 0.000 0.218 365 G HA3 0.159 4.119 3.960 0.000 0.000 0.218 365 G C 1.537 176.495 174.900 0.097 0.000 1.130 365 G CA 0.462 45.600 45.100 0.062 0.000 0.784 365 G HN 1.080 nan 8.290 nan 0.000 0.543 366 A N 0.294 123.117 122.820 0.005 0.000 2.070 366 A HA -0.076 4.244 4.320 0.000 0.000 0.220 366 A C 2.221 179.880 177.584 0.125 0.000 1.159 366 A CA 1.869 53.891 52.037 -0.025 0.000 0.656 366 A CB -0.315 18.630 19.000 -0.092 0.000 0.800 366 A HN 0.394 nan 8.150 nan 0.000 0.453 367 Q N 0.421 120.287 119.800 0.110 0.000 2.096 367 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 367 Q C 2.083 178.162 176.000 0.131 0.000 0.982 367 Q CA 2.128 57.993 55.803 0.104 0.000 0.850 367 Q CB -0.523 28.254 28.738 0.064 0.000 0.901 367 Q HN 0.570 nan 8.270 nan 0.000 0.422 368 A N -0.404 122.518 122.820 0.170 0.000 2.019 368 A HA -0.155 4.165 4.320 0.000 0.000 0.219 368 A C 1.492 179.150 177.584 0.123 0.000 1.164 368 A CA 1.189 53.301 52.037 0.126 0.000 0.644 368 A CB -1.014 18.046 19.000 0.100 0.000 0.805 368 A HN 0.553 nan 8.150 nan 0.000 0.449 369 W N -0.992 120.297 121.300 -0.018 0.000 2.770 369 W HA 0.244 4.904 4.660 -0.000 0.000 0.256 369 W C 1.828 178.331 176.519 -0.025 0.000 1.291 369 W CA 0.437 57.769 57.345 -0.021 0.000 1.396 369 W CB -0.344 29.103 29.460 -0.021 0.000 1.114 369 W HN 0.336 nan 8.180 nan 0.000 0.637 370 L N 0.077 121.407 121.223 0.178 0.000 2.189 370 L HA -0.015 4.325 4.340 0.000 0.000 0.199 370 L C 2.130 179.018 176.870 0.030 0.000 1.074 370 L CA 1.807 56.701 54.840 0.090 0.000 0.783 370 L CB -0.365 41.741 42.059 0.079 0.000 0.955 370 L HN -0.063 nan 8.230 nan 0.000 0.460 371 S N -1.400 114.314 115.700 0.023 0.000 2.666 371 S HA 0.467 4.937 4.470 0.000 0.000 0.239 371 S C 0.774 175.354 174.600 -0.034 0.000 1.031 371 S CA 0.116 58.300 58.200 -0.027 0.000 1.015 371 S CB 0.490 63.702 63.200 0.019 0.000 0.981 371 S HN 0.698 nan 8.310 nan 0.000 0.547 372 G N 2.565 111.353 108.800 -0.020 0.000 2.642 372 G HA2 -0.242 3.718 3.960 0.000 0.000 0.231 372 G HA3 -0.242 3.718 3.960 0.000 0.000 0.231 372 G C 0.138 175.040 174.900 0.003 0.000 1.338 372 G CA -0.138 44.944 45.100 -0.030 0.000 0.883 372 G HN 0.394 nan 8.290 nan 0.000 0.570 373 R N -0.727 119.771 120.500 -0.004 0.000 2.312 373 R HA 0.312 4.652 4.340 0.000 0.000 0.205 373 R C 2.018 178.308 176.300 -0.017 0.000 0.904 373 R CA 0.488 56.580 56.100 -0.015 0.000 1.052 373 R CB 0.095 30.379 30.300 -0.027 0.000 1.014 373 R HN 0.288 nan 8.270 nan 0.000 0.503 374 L N -0.830 120.401 121.223 0.014 0.000 2.470 374 L HA 0.148 4.488 4.340 0.000 0.000 0.219 374 L C 0.018 176.854 176.870 -0.058 0.000 1.071 374 L CA 0.790 55.594 54.840 -0.060 0.000 0.850 374 L CB 0.078 41.995 42.059 -0.238 0.000 1.040 374 L HN 0.014 nan 8.230 nan 0.000 0.475 375 H N -0.489 118.560 119.070 -0.036 0.000 2.488 375 H HA 0.562 5.118 4.556 0.000 0.000 0.322 375 H C 0.630 175.934 175.328 -0.041 0.000 1.078 375 H CA -0.713 55.339 56.048 0.005 0.000 1.260 375 H CB 0.931 30.692 29.762 -0.003 0.000 1.425 375 H HN 0.067 nan 8.280 nan 0.000 0.471 376 G N 1.441 110.268 108.800 0.045 0.000 2.554 376 G HA2 0.383 4.343 3.960 0.000 0.000 0.238 376 G HA3 0.383 4.343 3.960 0.000 0.000 0.238 376 G C -0.384 174.550 174.900 0.055 0.000 1.259 376 G CA -0.160 44.920 45.100 -0.034 0.000 0.843 376 G HN 0.752 nan 8.290 nan 0.000 0.582 377 A N 0.910 123.741 122.820 0.018 0.000 2.258 377 A HA 0.739 5.059 4.320 0.000 0.000 0.316 377 A C 0.375 177.976 177.584 0.028 0.000 1.279 377 A CA -0.012 52.051 52.037 0.043 0.000 0.876 377 A CB 0.785 19.817 19.000 0.054 0.000 1.170 377 A HN 1.658 nan 8.150 nan 0.000 0.520 378 A N 3.461 126.310 122.820 0.049 0.000 2.288 378 A HA 0.712 5.032 4.320 0.000 0.000 0.320 378 A C -0.305 177.313 177.584 0.057 0.000 1.217 378 A CA -0.338 51.721 52.037 0.037 0.000 0.840 378 A CB 0.536 19.563 19.000 0.045 0.000 1.179 378 A HN 0.983 nan 8.150 nan 0.000 0.504 379 M N 3.347 122.977 119.600 0.051 0.000 2.190 379 M HA 0.512 4.992 4.480 0.000 0.000 0.312 379 M C -0.758 175.459 176.300 -0.138 0.000 0.990 379 M CA -0.006 55.337 55.300 0.072 0.000 0.927 379 M CB 1.699 34.417 32.600 0.196 0.000 1.571 379 M HN 0.751 nan 8.290 nan 0.000 0.427 380 T N 2.005 116.462 114.554 -0.161 0.000 2.916 380 T HA 0.340 4.690 4.350 0.000 0.000 0.305 380 T C 0.593 174.808 174.700 -0.808 0.000 1.119 380 T CA -0.741 61.115 62.100 -0.406 0.000 1.008 380 T CB 0.985 69.702 68.868 -0.252 0.000 1.129 380 T HN 0.835 nan 8.240 nan 0.000 0.480 381 N N 2.452 120.591 118.700 -0.935 0.000 2.515 381 N HA -0.019 4.721 4.740 0.000 0.000 0.185 381 N C -0.069 175.151 175.510 -0.483 0.000 1.109 381 N CA 0.265 52.623 53.050 -1.154 0.000 0.903 381 N CB 0.200 38.393 38.487 -0.490 0.000 0.969 381 N HN 0.654 nan 8.380 nan 0.000 0.450 382 D N 0.676 120.891 120.400 -0.309 0.000 2.453 382 D HA 0.047 4.687 4.640 0.000 0.000 0.238 382 D C 0.221 176.459 176.300 -0.103 0.000 1.088 382 D CA -0.279 53.633 54.000 -0.146 0.000 0.854 382 D CB 1.726 42.475 40.800 -0.085 0.000 1.076 382 D HN 0.170 nan 8.370 nan 0.000 0.533 383 E N 2.686 122.843 120.200 -0.071 0.000 2.085 383 E HA -0.235 4.115 4.350 0.000 0.000 0.194 383 E C 1.359 177.950 176.600 -0.014 0.000 0.994 383 E CA 1.379 57.758 56.400 -0.035 0.000 0.801 383 E CB 0.361 30.052 29.700 -0.014 0.000 0.743 383 E HN 0.568 nan 8.360 nan 0.000 0.453 384 Q N -0.100 119.695 119.800 -0.008 0.000 2.084 384 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 384 Q C 2.315 178.326 176.000 0.017 0.000 0.978 384 Q CA 1.196 57.003 55.803 0.007 0.000 0.844 384 Q CB -0.113 28.633 28.738 0.013 0.000 0.898 384 Q HN 0.284 nan 8.270 nan 0.000 0.426 385 L N 1.232 122.466 121.223 0.017 0.000 2.083 385 L HA -0.184 4.156 4.340 0.000 0.000 0.209 385 L C 2.139 179.035 176.870 0.042 0.000 1.083 385 L CA 1.825 56.693 54.840 0.046 0.000 0.752 385 L CB -0.485 41.597 42.059 0.038 0.000 0.899 385 L HN 0.213 nan 8.230 nan 0.000 0.433 386 E N -0.669 119.536 120.200 0.009 0.000 2.038 386 E HA -0.265 4.085 4.350 0.000 0.000 0.195 386 E C 1.825 178.437 176.600 0.019 0.000 1.000 386 E CA 1.522 57.929 56.400 0.012 0.000 0.803 386 E CB -0.048 29.651 29.700 -0.002 0.000 0.750 386 E HN 0.581 nan 8.360 nan 0.000 0.448 387 N N 0.742 119.451 118.700 0.015 0.000 2.120 387 N HA -0.176 4.565 4.740 0.000 0.000 0.188 387 N C 1.691 177.206 175.510 0.010 0.000 1.024 387 N CA 1.340 54.398 53.050 0.013 0.000 0.852 387 N CB -0.318 38.175 38.487 0.010 0.000 1.003 387 N HN 0.333 nan 8.380 nan 0.000 0.424 388 E N 0.762 120.971 120.200 0.016 0.000 2.058 388 E HA -0.110 4.241 4.350 0.000 0.000 0.194 388 E C 2.005 178.601 176.600 -0.007 0.000 0.997 388 E CA 0.614 57.020 56.400 0.010 0.000 0.801 388 E CB -0.085 29.638 29.700 0.038 0.000 0.746 388 E HN 0.304 nan 8.360 nan 0.000 0.450 389 I N 0.620 121.194 120.570 0.007 0.000 2.439 389 I HA -0.209 3.961 4.170 0.000 0.000 0.251 389 I C 1.964 178.055 176.117 -0.043 0.000 1.139 389 I CA 0.727 62.004 61.300 -0.038 0.000 1.438 389 I CB 0.140 38.136 38.000 -0.008 0.000 1.085 389 I HN 0.102 nan 8.210 nan 0.000 0.427 390 I N 0.861 121.427 120.570 -0.005 0.000 2.179 390 I HA -0.351 3.819 4.170 0.000 0.000 0.242 390 I C 2.535 178.646 176.117 -0.009 0.000 1.088 390 I CA 1.495 62.801 61.300 0.010 0.000 1.357 390 I CB -0.456 37.562 38.000 0.030 0.000 1.051 390 I HN 0.185 nan 8.210 nan 0.000 0.409 391 K N 1.417 121.807 120.400 -0.018 0.000 2.032 391 K HA -0.230 4.090 4.320 0.000 0.000 0.209 391 K C 2.199 178.763 176.600 -0.060 0.000 1.048 391 K CA 1.716 57.985 56.287 -0.031 0.000 0.927 391 K CB -0.183 32.299 32.500 -0.031 0.000 0.712 391 K HN 0.297 nan 8.250 nan 0.000 0.441 392 A N 0.754 123.524 122.820 -0.083 0.000 1.940 392 A HA -0.084 4.237 4.320 0.000 0.000 0.219 392 A C 2.370 179.869 177.584 -0.141 0.000 1.176 392 A CA 1.915 53.875 52.037 -0.128 0.000 0.631 392 A CB -1.232 17.662 19.000 -0.175 0.000 0.814 392 A HN 0.591 nan 8.150 nan 0.000 0.446 393 G N -0.306 108.423 108.800 -0.119 0.000 2.418 393 G HA2 -0.236 3.725 3.960 0.000 0.000 0.217 393 G HA3 -0.236 3.725 3.960 0.000 0.000 0.217 393 G C 1.682 176.537 174.900 -0.074 0.000 1.158 393 G CA 1.102 46.138 45.100 -0.107 0.000 0.771 393 G HN 0.585 nan 8.290 nan 0.000 0.545 394 K N 0.522 120.896 120.400 -0.044 0.000 2.057 394 K HA 0.080 4.400 4.320 0.000 0.000 0.206 394 K C 2.912 179.487 176.600 -0.041 0.000 1.050 394 K CA 0.961 57.234 56.287 -0.023 0.000 0.935 394 K CB -0.185 32.312 32.500 -0.005 0.000 0.715 394 K HN 0.268 nan 8.250 nan 0.000 0.439 395 A N 1.296 124.075 122.820 -0.068 0.000 1.969 395 A HA -0.131 4.189 4.320 0.000 0.000 0.218 395 A C 2.127 179.652 177.584 -0.098 0.000 1.169 395 A CA 1.939 53.924 52.037 -0.087 0.000 0.635 395 A CB -0.355 18.581 19.000 -0.105 0.000 0.810 395 A HN 0.377 nan 8.150 nan 0.000 0.445 396 S N -2.690 112.944 115.700 -0.111 0.000 2.486 396 S HA 0.379 4.849 4.470 0.000 0.000 0.220 396 S C 1.594 176.119 174.600 -0.126 0.000 1.011 396 S CA 1.152 59.277 58.200 -0.126 0.000 0.921 396 S CB -0.065 63.030 63.200 -0.174 0.000 0.785 396 S HN 1.834 nan 8.310 nan 0.000 0.517 397 G N 1.274 110.012 108.800 -0.103 0.000 2.205 397 G HA2 -0.216 3.744 3.960 0.000 0.000 0.261 397 G HA3 -0.216 3.744 3.960 0.000 0.000 0.261 397 G C -0.372 174.454 174.900 -0.124 0.000 0.980 397 G CA 0.252 45.287 45.100 -0.109 0.000 0.632 397 G HN 0.544 nan 8.290 nan 0.000 0.533 398 D N 1.407 121.683 120.400 -0.205 0.000 2.517 398 D HA 0.452 5.093 4.640 0.000 0.000 0.220 398 D C 1.192 177.429 176.300 -0.106 0.000 1.158 398 D CA -0.133 53.663 54.000 -0.341 0.000 0.992 398 D CB 0.071 40.352 40.800 -0.865 0.000 1.058 398 D HN 0.412 nan 8.370 nan 0.000 0.516 399 L N 1.050 122.306 121.223 0.056 0.000 2.461 399 L HA 0.217 4.557 4.340 0.000 0.000 0.272 399 L C 0.163 177.061 176.870 0.045 0.000 1.197 399 L CA -0.078 54.701 54.840 -0.102 0.000 0.836 399 L CB 0.669 42.370 42.059 -0.597 0.000 1.105 399 L HN -0.035 nan 8.230 nan 0.000 0.477 400 V N 1.865 121.829 119.914 0.083 0.000 2.638 400 V HA 0.731 4.851 4.120 0.000 0.000 0.306 400 V C -0.185 176.044 176.094 0.226 0.000 1.052 400 V CA -0.596 61.798 62.300 0.157 0.000 0.885 400 V CB 1.700 33.569 31.823 0.076 0.000 0.999 400 V HN 0.874 nan 8.190 nan 0.000 0.424 401 A N 6.428 129.366 122.820 0.197 0.000 2.380 401 A HA 1.045 5.365 4.320 0.000 0.000 0.315 401 A C -2.933 174.692 177.584 0.069 0.000 1.101 401 A CA -1.917 50.184 52.037 0.107 0.000 0.771 401 A CB 2.047 21.044 19.000 -0.005 0.000 1.287 401 A HN 0.576 nan 8.150 nan 0.000 0.436 402 P HA 0.416 nan 4.420 nan 0.000 0.282 402 P C -0.771 176.571 177.300 0.070 0.000 1.249 402 P CA -0.140 62.995 63.100 0.059 0.000 0.806 402 P CB 0.942 32.673 31.700 0.052 0.000 0.984 403 M N 1.950 121.607 119.600 0.095 0.000 2.472 403 M HA 0.331 4.811 4.480 0.000 0.000 0.331 403 M C 0.393 176.791 176.300 0.164 0.000 1.170 403 M CA -1.122 54.251 55.300 0.123 0.000 1.009 403 M CB 1.280 33.967 32.600 0.146 0.000 1.672 403 M HN 0.203 nan 8.290 nan 0.000 0.453 404 L N 2.196 123.531 121.223 0.187 0.000 2.578 404 L HA -0.060 4.280 4.340 0.000 0.000 0.279 404 L C -0.550 176.502 176.870 0.304 0.000 1.227 404 L CA 0.522 55.511 54.840 0.249 0.000 0.900 404 L CB -0.170 42.092 42.059 0.339 0.000 1.144 404 L HN 0.500 nan 8.230 nan 0.000 0.496 405 F N 4.235 124.242 119.950 0.095 0.000 2.308 405 F HA 0.566 5.094 4.527 0.001 0.000 0.370 405 F C 0.080 175.856 175.800 -0.040 0.000 1.100 405 F CA -0.539 57.496 58.000 0.058 0.000 1.108 405 F CB 0.833 39.852 39.000 0.033 0.000 1.293 405 F HN 0.397 nan 8.300 nan 0.000 0.478 406 A N 7.611 130.126 122.820 -0.508 0.000 3.156 406 A HA 0.437 4.757 4.320 0.000 0.000 0.311 406 A C -2.437 174.693 177.584 -0.756 0.000 1.129 406 A CA -0.989 50.638 52.037 -0.683 0.000 0.809 406 A CB 0.123 18.612 19.000 -0.852 0.000 1.257 406 A HN 0.488 nan 8.150 nan 0.000 0.491 407 P HA -0.172 nan 4.420 nan 0.000 0.216 407 P C 1.078 178.086 177.300 -0.488 0.000 1.150 407 P CA 1.817 64.401 63.100 -0.859 0.000 0.837 407 P CB 0.195 30.896 31.700 -1.665 0.000 0.786 408 D N -0.075 120.073 120.400 -0.419 0.000 2.123 408 D HA -0.175 4.465 4.640 0.000 0.000 0.196 408 D C 1.881 178.052 176.300 -0.216 0.000 0.992 408 D CA 1.359 55.215 54.000 -0.239 0.000 0.833 408 D CB -1.312 39.377 40.800 -0.185 0.000 0.954 408 D HN 0.213 nan 8.370 nan 0.000 0.455 409 L N -1.662 119.329 121.223 -0.386 0.000 2.209 409 L HA 0.031 4.371 4.340 0.000 0.000 0.207 409 L C 1.713 178.526 176.870 -0.095 0.000 1.094 409 L CA 0.640 55.259 54.840 -0.368 0.000 0.790 409 L CB -0.150 41.465 42.059 -0.739 0.000 0.932 409 L HN -0.062 nan 8.230 nan 0.000 0.447 410 F N -2.433 117.475 119.950 -0.070 0.000 2.712 410 F HA 0.092 4.619 4.527 0.000 0.000 0.297 410 F C 1.848 177.652 175.800 0.007 0.000 1.114 410 F CA -0.856 57.120 58.000 -0.040 0.000 1.305 410 F CB -0.761 38.211 39.000 -0.046 0.000 1.086 410 F HN -0.111 nan 8.300 nan 0.000 0.599 411 F N 1.564 121.520 119.950 0.010 0.000 2.365 411 F HA 0.125 4.653 4.527 0.001 0.000 0.300 411 F C 2.206 178.034 175.800 0.046 0.000 1.090 411 F CA 1.111 59.125 58.000 0.023 0.000 1.408 411 F CB -0.738 38.249 39.000 -0.023 0.000 1.060 411 F HN -0.007 nan 8.300 nan 0.000 0.534 412 G N -0.086 108.672 108.800 -0.069 0.000 2.479 412 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 412 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 412 G C 1.321 176.131 174.900 -0.149 0.000 1.115 412 G CA 0.967 45.984 45.100 -0.139 0.000 0.757 412 G HN 0.314 nan 8.290 nan 0.000 0.560 413 D N 0.346 120.692 120.400 -0.090 0.000 2.265 413 D HA -0.052 4.588 4.640 0.000 0.000 0.208 413 D C 1.992 178.210 176.300 -0.137 0.000 0.977 413 D CA 0.606 54.558 54.000 -0.081 0.000 0.871 413 D CB 0.015 40.794 40.800 -0.035 0.000 0.925 413 D HN 0.358 nan 8.370 nan 0.000 0.485 414 L N 0.037 121.102 121.223 -0.265 0.000 2.818 414 L HA 0.153 4.493 4.340 0.000 0.000 0.243 414 L C 0.828 177.498 176.870 -0.333 0.000 1.185 414 L CA -0.379 54.291 54.840 -0.283 0.000 0.988 414 L CB 0.188 42.071 42.059 -0.293 0.000 1.292 414 L HN -0.240 nan 8.230 nan 0.000 0.519 415 K N 1.290 121.513 120.400 -0.295 0.000 2.489 415 K HA 0.074 4.394 4.320 0.000 0.000 0.278 415 K C 0.096 176.618 176.600 -0.131 0.000 1.000 415 K CA 0.268 56.427 56.287 -0.214 0.000 1.012 415 K CB 0.671 33.083 32.500 -0.146 0.000 0.903 415 K HN 0.043 nan 8.250 nan 0.000 0.485 416 S N 1.846 117.488 115.700 -0.097 0.000 2.526 416 S HA 0.237 4.707 4.470 0.000 0.000 0.293 416 S C 0.467 175.041 174.600 -0.044 0.000 1.092 416 S CA -0.803 57.361 58.200 -0.060 0.000 0.980 416 S CB 1.838 65.011 63.200 -0.045 0.000 1.048 416 S HN 0.630 nan 8.310 nan 0.000 0.483 417 S N 2.858 118.537 115.700 -0.035 0.000 2.436 417 S HA 0.030 4.500 4.470 0.000 0.000 0.228 417 S C 1.556 176.143 174.600 -0.021 0.000 1.014 417 S CA 0.911 59.096 58.200 -0.026 0.000 0.950 417 S CB -0.302 62.883 63.200 -0.024 0.000 0.784 417 S HN 0.805 nan 8.310 nan 0.000 0.504 418 I N -2.077 118.480 120.570 -0.022 0.000 4.139 418 I HA 0.531 4.701 4.170 0.000 0.000 0.335 418 I C 0.521 176.628 176.117 -0.017 0.000 1.327 418 I CA -0.202 61.087 61.300 -0.019 0.000 1.112 418 I CB -0.241 37.748 38.000 -0.018 0.000 1.058 418 I HN 0.103 nan 8.210 nan 0.000 0.396 419 A N 1.061 123.872 122.820 -0.016 0.000 2.483 419 A HA 0.506 4.826 4.320 0.000 0.000 0.286 419 A C 0.028 177.610 177.584 -0.004 0.000 1.207 419 A CA -0.319 51.712 52.037 -0.010 0.000 0.764 419 A CB 1.045 20.041 19.000 -0.007 0.000 1.341 419 A HN 0.050 nan 8.150 nan 0.000 0.428 420 D N 0.010 120.414 120.400 0.007 0.000 2.219 420 D HA 0.019 4.660 4.640 0.000 0.000 0.205 420 D C 0.706 177.029 176.300 0.039 0.000 0.970 420 D CA 2.156 56.168 54.000 0.020 0.000 0.851 420 D CB -0.114 40.691 40.800 0.008 0.000 0.943 420 D HN 0.624 nan 8.370 nan 0.000 0.488 421 M N -2.421 117.195 119.600 0.027 0.000 2.790 421 M HA 0.346 4.826 4.480 0.000 0.000 0.272 421 M C -1.675 174.623 176.300 -0.003 0.000 1.168 421 M CA -0.946 54.349 55.300 -0.007 0.000 0.829 421 M CB 2.462 35.112 32.600 0.084 0.000 1.675 421 M HN -0.465 nan 8.290 nan 0.000 0.505 422 K N 1.301 121.678 120.400 -0.038 0.000 2.090 422 K HA 0.329 4.650 4.320 0.000 0.000 0.249 422 K C 0.741 177.353 176.600 0.021 0.000 0.995 422 K CA -0.416 55.862 56.287 -0.015 0.000 0.914 422 K CB 0.915 33.391 32.500 -0.039 0.000 1.057 422 K HN 0.794 nan 8.250 nan 0.000 0.462 423 N N -0.088 118.630 118.700 0.030 0.000 2.446 423 N HA -0.071 4.669 4.740 0.000 0.000 0.179 423 N C 0.068 175.603 175.510 0.042 0.000 1.054 423 N CA 0.392 53.474 53.050 0.054 0.000 0.905 423 N CB 0.480 38.995 38.487 0.048 0.000 0.973 423 N HN 0.277 nan 8.380 nan 0.000 0.448 424 S N -0.687 115.020 115.700 0.013 0.000 2.625 424 S HA 0.338 4.808 4.470 0.000 0.000 0.271 424 S C -2.160 172.427 174.600 -0.022 0.000 1.161 424 S CA -0.889 57.311 58.200 0.001 0.000 0.820 424 S CB 1.343 64.543 63.200 -0.002 0.000 1.137 424 S HN 0.265 nan 8.310 nan 0.000 0.470 425 N N 2.243 120.924 118.700 -0.031 0.000 2.354 425 N HA 0.406 5.146 4.740 0.000 0.000 0.287 425 N C -0.106 175.377 175.510 -0.046 0.000 1.016 425 N CA -0.385 52.639 53.050 -0.044 0.000 0.871 425 N CB 1.336 39.791 38.487 -0.053 0.000 1.299 425 N HN 0.672 nan 8.380 nan 0.000 0.482 426 L N 1.851 123.048 121.223 -0.043 0.000 2.592 426 L HA 0.321 4.661 4.340 0.000 0.000 0.227 426 L C 1.417 178.257 176.870 -0.049 0.000 1.127 426 L CA 0.036 54.850 54.840 -0.044 0.000 0.884 426 L CB 0.184 42.222 42.059 -0.035 0.000 1.065 426 L HN 0.541 nan 8.230 nan 0.000 0.457 427 G N -0.659 108.110 108.800 -0.051 0.000 3.356 427 G HA2 0.274 4.234 3.960 0.000 0.000 0.178 427 G HA3 0.274 4.234 3.960 0.000 0.000 0.178 427 G C -0.908 173.955 174.900 -0.061 0.000 1.175 427 G CA -0.399 44.669 45.100 -0.052 0.000 0.840 427 G HN -0.162 nan 8.290 nan 0.000 0.658 428 K N 0.908 121.275 120.400 -0.054 0.000 2.234 428 K HA 0.550 4.870 4.320 0.000 0.000 0.282 428 K C 0.173 176.739 176.600 -0.057 0.000 1.039 428 K CA 0.047 56.300 56.287 -0.057 0.000 0.928 428 K CB 1.096 33.569 32.500 -0.045 0.000 1.039 428 K HN 0.536 nan 8.250 nan 0.000 0.470 429 M N 0.300 119.858 119.600 -0.071 0.000 2.619 429 M HA 0.478 4.958 4.480 0.000 0.000 0.297 429 M C -0.658 175.592 176.300 -0.084 0.000 1.229 429 M CA -0.698 54.558 55.300 -0.073 0.000 0.860 429 M CB 1.924 34.471 32.600 -0.088 0.000 1.741 429 M HN 0.239 nan 8.290 nan 0.000 0.462 430 D N 1.408 121.775 120.400 -0.056 0.000 2.194 430 D HA 0.154 4.794 4.640 0.000 0.000 0.204 430 D C 0.959 177.102 176.300 -0.261 0.000 0.964 430 D CA 1.016 55.000 54.000 -0.026 0.000 0.846 430 D CB 0.110 40.992 40.800 0.136 0.000 0.962 430 D HN 0.818 nan 8.370 nan 0.000 0.490 431 G N 0.842 109.324 108.800 -0.529 0.000 2.504 431 G HA2 0.421 4.381 3.960 0.000 0.000 0.288 431 G HA3 0.421 4.381 3.960 0.000 0.000 0.288 431 G C -2.578 171.923 174.900 -0.666 0.000 1.182 431 G CA -1.029 43.267 45.100 -1.340 0.000 0.894 431 G HN -0.106 nan 8.290 nan 0.000 0.521 432 P HA 0.156 nan 4.420 nan 0.000 0.267 432 P C -2.015 175.170 177.300 -0.190 0.000 1.205 432 P CA -1.178 61.763 63.100 -0.266 0.000 0.765 432 P CB 0.919 32.525 31.700 -0.156 0.000 0.828 433 P HA -0.177 nan 4.420 nan 0.000 0.216 433 P C 1.394 178.679 177.300 -0.025 0.000 1.150 433 P CA 1.734 64.780 63.100 -0.089 0.000 0.843 433 P CB -0.143 31.495 31.700 -0.103 0.000 0.787 434 S N -0.590 115.113 115.700 0.005 0.000 2.382 434 S HA -0.130 4.340 4.470 0.000 0.000 0.228 434 S C 2.040 176.711 174.600 0.119 0.000 1.027 434 S CA 1.307 59.555 58.200 0.080 0.000 0.991 434 S CB -1.007 62.250 63.200 0.095 0.000 0.823 434 S HN 0.165 nan 8.310 nan 0.000 0.469 435 A N 1.275 124.137 122.820 0.071 0.000 1.873 435 A HA -0.030 4.290 4.320 0.000 0.000 0.215 435 A C 2.337 179.988 177.584 0.113 0.000 1.186 435 A CA 1.442 53.544 52.037 0.109 0.000 0.616 435 A CB -0.945 18.100 19.000 0.075 0.000 0.823 435 A HN 0.334 nan 8.150 nan 0.000 0.442 436 V N 0.026 119.968 119.914 0.046 0.000 2.332 436 V HA -0.279 3.841 4.120 0.000 0.000 0.248 436 V C 3.048 179.212 176.094 0.116 0.000 1.055 436 V CA 1.955 64.305 62.300 0.083 0.000 1.038 436 V CB -1.288 30.540 31.823 0.009 0.000 0.651 436 V HN 0.625 nan 8.190 nan 0.000 0.450 437 A N 0.590 123.461 122.820 0.085 0.000 1.883 437 A HA -0.127 4.193 4.320 0.000 0.000 0.217 437 A C 2.455 180.067 177.584 0.046 0.000 1.186 437 A CA 2.040 54.129 52.037 0.087 0.000 0.624 437 A CB -1.309 17.751 19.000 0.101 0.000 0.822 437 A HN 0.532 nan 8.150 nan 0.000 0.444 438 G N -0.277 108.493 108.800 -0.050 0.000 2.442 438 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 438 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 438 G C 1.525 176.554 174.900 0.215 0.000 1.141 438 G CA 1.075 45.991 45.100 -0.306 0.000 0.763 438 G HN 0.447 nan 8.290 nan 0.000 0.554 439 L N 0.225 121.630 121.223 0.303 0.000 2.201 439 L HA 0.045 4.385 4.340 0.000 0.000 0.212 439 L C 2.683 179.809 176.870 0.427 0.000 1.105 439 L CA 0.032 55.151 54.840 0.466 0.000 0.775 439 L CB -0.344 41.970 42.059 0.424 0.000 0.913 439 L HN 0.163 nan 8.230 nan 0.000 0.440 440 L N 0.650 122.068 121.223 0.326 0.000 2.013 440 L HA -0.260 4.080 4.340 0.000 0.000 0.212 440 L C 2.455 179.469 176.870 0.241 0.000 1.073 440 L CA 2.182 57.199 54.840 0.295 0.000 0.753 440 L CB -0.496 41.692 42.059 0.214 0.000 0.890 440 L HN 0.210 nan 8.230 nan 0.000 0.432 441 I N 0.122 120.802 120.570 0.184 0.000 2.142 441 I HA -0.231 3.939 4.170 0.000 0.000 0.240 441 I C 2.674 178.734 176.117 -0.095 0.000 1.078 441 I CA 1.422 62.797 61.300 0.124 0.000 1.343 441 I CB -0.955 37.170 38.000 0.209 0.000 1.046 441 I HN 0.357 nan 8.210 nan 0.000 0.405 442 G N 0.302 108.952 108.800 -0.250 0.000 2.448 442 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 442 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 442 G C 1.807 176.170 174.900 -0.895 0.000 1.127 442 G CA 0.708 45.280 45.100 -0.880 0.000 0.766 442 G HN 0.504 nan 8.290 nan 0.000 0.552 443 A N 0.059 122.394 122.820 -0.807 0.000 2.131 443 A HA -0.091 4.229 4.320 0.000 0.000 0.220 443 A C 1.944 178.945 177.584 -0.972 0.000 1.158 443 A CA 1.346 52.620 52.037 -1.272 0.000 0.665 443 A CB -0.532 17.993 19.000 -0.791 0.000 0.795 443 A HN 0.546 nan 8.150 nan 0.000 0.460 444 H N -1.101 117.682 119.070 -0.478 0.000 2.553 444 H HA 0.197 4.753 4.556 0.000 0.000 0.265 444 H C 0.884 176.094 175.328 -0.197 0.000 0.964 444 H CA 1.095 56.956 56.048 -0.311 0.000 1.156 444 H CB 0.227 29.852 29.762 -0.229 0.000 1.411 444 H HN 0.718 nan 8.280 nan 0.000 0.558 445 I N -3.737 116.664 120.570 -0.282 0.000 3.491 445 I HA 0.448 4.619 4.170 0.000 0.000 0.332 445 I C 0.934 176.859 176.117 -0.320 0.000 1.565 445 I CA -0.416 60.749 61.300 -0.224 0.000 1.050 445 I CB 0.638 38.490 38.000 -0.246 0.000 1.348 445 I HN -0.025 nan 8.210 nan 0.000 0.506 446 G N 1.452 109.973 108.800 -0.465 0.000 2.249 446 G HA2 -0.332 3.628 3.960 0.000 0.000 0.273 446 G HA3 -0.332 3.628 3.960 0.000 0.000 0.273 446 G C 0.226 174.995 174.900 -0.217 0.000 1.036 446 G CA 0.327 45.195 45.100 -0.386 0.000 0.824 446 G HN 0.605 nan 8.290 nan 0.000 0.504 447 F N -2.358 117.495 119.950 -0.163 0.000 3.084 447 F HA -0.182 4.345 4.527 -0.000 0.000 0.286 447 F C 1.989 177.972 175.800 0.305 0.000 0.855 447 F CA 2.034 60.065 58.000 0.052 0.000 1.091 447 F CB -1.607 37.502 39.000 0.181 0.000 1.177 447 F HN 1.798 nan 8.300 nan 0.000 0.542 448 G N -0.654 108.240 108.800 0.157 0.000 2.157 448 G HA2 -0.316 3.644 3.960 0.000 0.000 0.239 448 G HA3 -0.316 3.644 3.960 0.000 0.000 0.239 448 G C 0.119 175.109 174.900 0.151 0.000 0.982 448 G CA 0.031 45.273 45.100 0.237 0.000 0.650 448 G HN 0.762 nan 8.290 nan 0.000 0.527 449 E N 0.325 120.598 120.200 0.122 0.000 2.558 449 E HA 0.346 4.697 4.350 0.000 0.000 0.255 449 E C 1.603 178.229 176.600 0.044 0.000 0.968 449 E CA 1.173 57.627 56.400 0.090 0.000 0.939 449 E CB -0.324 29.419 29.700 0.071 0.000 0.921 449 E HN 1.604 nan 8.360 nan 0.000 0.477 450 G N 3.029 111.854 108.800 0.041 0.000 2.179 450 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 450 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 450 G C -0.130 174.782 174.900 0.021 0.000 0.977 450 G CA 0.711 45.824 45.100 0.021 0.000 0.641 450 G HN 0.658 nan 8.290 nan 0.000 0.533 451 L N -4.408 116.837 121.223 0.036 0.000 2.485 451 L HA 0.951 5.291 4.340 0.000 0.000 0.245 451 L C -0.192 176.709 176.870 0.053 0.000 1.137 451 L CA -1.958 52.906 54.840 0.039 0.000 0.954 451 L CB 0.518 42.596 42.059 0.031 0.000 1.560 451 L HN 0.009 nan 8.230 nan 0.000 0.403 452 R N -0.087 120.440 120.500 0.044 0.000 2.343 452 R HA 0.528 4.868 4.340 0.000 0.000 0.320 452 R C -1.948 174.387 176.300 0.059 0.000 0.956 452 R CA -0.213 55.899 56.100 0.020 0.000 0.836 452 R CB 1.725 32.006 30.300 -0.031 0.000 1.151 452 R HN 0.771 nan 8.270 nan 0.000 0.450 453 W N 5.759 126.994 121.300 -0.108 0.000 2.683 453 W HA 0.512 5.172 4.660 -0.000 0.000 0.329 453 W C -2.024 174.470 176.519 -0.042 0.000 1.037 453 W CA -1.068 56.236 57.345 -0.067 0.000 1.232 453 W CB 0.977 30.460 29.460 0.037 0.000 1.390 453 W HN 0.464 nan 8.180 nan 0.000 0.465 454 L N 6.754 127.671 121.223 -0.510 0.000 2.409 454 L HA 0.437 4.777 4.340 0.000 0.000 0.272 454 L C -1.363 175.310 176.870 -0.328 0.000 0.980 454 L CA -0.897 53.660 54.840 -0.473 0.000 0.826 454 L CB 1.484 43.492 42.059 -0.085 0.000 1.268 454 L HN 0.636 nan 8.230 nan 0.000 0.407 455 H N 4.767 123.528 119.070 -0.515 0.000 2.459 455 H HA 0.634 5.190 4.556 0.000 0.000 0.332 455 H C -1.696 173.653 175.328 0.036 0.000 1.094 455 H CA -0.461 55.516 56.048 -0.117 0.000 1.224 455 H CB 1.766 31.462 29.762 -0.110 0.000 1.449 455 H HN 0.548 nan 8.280 nan 0.000 0.484 456 L N 5.212 126.198 121.223 -0.395 0.000 2.406 456 L HA 0.320 4.660 4.340 0.000 0.000 0.270 456 L C -1.375 175.308 176.870 -0.312 0.000 0.982 456 L CA -0.525 54.182 54.840 -0.221 0.000 0.843 456 L CB 1.437 43.544 42.059 0.079 0.000 1.225 456 L HN 0.752 nan 8.230 nan 0.000 0.412 457 D N 4.994 125.229 120.400 -0.275 0.000 2.317 457 D HA 0.318 4.958 4.640 0.000 0.000 0.234 457 D C 0.514 176.746 176.300 -0.113 0.000 1.112 457 D CA -0.146 53.767 54.000 -0.144 0.000 0.840 457 D CB 0.990 41.779 40.800 -0.019 0.000 1.078 457 D HN 0.614 nan 8.370 nan 0.000 0.486 458 I N 0.987 121.479 120.570 -0.130 0.000 3.833 458 I HA 0.405 4.575 4.170 0.000 0.000 0.328 458 I C 1.493 177.499 176.117 -0.186 0.000 1.554 458 I CA -0.641 60.501 61.300 -0.263 0.000 1.116 458 I CB 0.668 38.426 38.000 -0.403 0.000 1.182 458 I HN 0.222 nan 8.210 nan 0.000 0.459 459 A N 2.016 124.783 122.820 -0.088 0.000 1.881 459 A HA -0.244 4.076 4.320 0.000 0.000 0.219 459 A C 2.524 180.072 177.584 -0.059 0.000 1.215 459 A CA 2.972 54.980 52.037 -0.048 0.000 0.648 459 A CB -0.844 18.153 19.000 -0.006 0.000 0.832 459 A HN 0.674 nan 8.150 nan 0.000 0.455 460 A N -0.924 121.860 122.820 -0.061 0.000 1.878 460 A HA 0.123 4.443 4.320 0.000 0.000 0.213 460 A C 0.197 177.727 177.584 -0.091 0.000 1.192 460 A CA 1.184 53.190 52.037 -0.052 0.000 0.619 460 A CB -1.155 17.833 19.000 -0.021 0.000 0.837 460 A HN 0.502 nan 8.150 nan 0.000 0.446 461 P HA -0.032 nan 4.420 nan 0.000 0.230 461 P C 1.123 178.316 177.300 -0.177 0.000 1.158 461 P CA 1.457 64.441 63.100 -0.193 0.000 0.769 461 P CB -0.113 31.378 31.700 -0.349 0.000 0.807 462 A N 0.220 122.929 122.820 -0.185 0.000 2.209 462 A HA -0.053 4.267 4.320 0.000 0.000 0.212 462 A C 0.904 178.475 177.584 -0.022 0.000 1.158 462 A CA 0.510 52.503 52.037 -0.073 0.000 0.742 462 A CB -0.654 18.305 19.000 -0.068 0.000 0.790 462 A HN 0.432 nan 8.150 nan 0.000 0.472 463 E N -1.954 118.227 120.200 -0.033 0.000 2.366 463 E HA 0.615 4.965 4.350 0.000 0.000 0.278 463 E C -1.749 174.846 176.600 -0.009 0.000 0.923 463 E CA -0.937 55.458 56.400 -0.009 0.000 0.761 463 E CB 1.832 31.533 29.700 0.002 0.000 1.231 463 E HN -0.111 nan 8.360 nan 0.000 0.443 464 V N 2.080 122.007 119.914 0.021 0.000 2.525 464 V HA 0.582 4.702 4.120 0.000 0.000 0.299 464 V C 0.861 177.008 176.094 0.088 0.000 1.034 464 V CA 0.362 62.695 62.300 0.056 0.000 0.863 464 V CB 0.729 32.608 31.823 0.093 0.000 0.999 464 V HN 1.131 nan 8.190 nan 0.000 0.423 465 G N 5.332 114.171 108.800 0.064 0.000 2.622 465 G HA2 -0.307 3.654 3.960 0.000 0.000 0.307 465 G HA3 -0.307 3.654 3.960 0.000 0.000 0.307 465 G C 0.317 175.250 174.900 0.054 0.000 1.226 465 G CA 0.784 45.918 45.100 0.057 0.000 0.997 465 G HN 1.089 nan 8.290 nan 0.000 0.551 466 D N 0.667 121.102 120.400 0.058 0.000 2.388 466 D HA 0.328 4.968 4.640 0.000 0.000 0.221 466 D C 0.835 177.177 176.300 0.070 0.000 1.133 466 D CA 0.041 54.075 54.000 0.058 0.000 0.831 466 D CB 0.222 41.055 40.800 0.055 0.000 0.962 466 D HN 0.386 nan 8.370 nan 0.000 0.502 467 R N 0.384 120.933 120.500 0.082 0.000 2.621 467 R HA 0.613 4.954 4.340 0.000 0.000 0.292 467 R C 0.367 176.716 176.300 0.081 0.000 0.969 467 R CA -0.820 55.338 56.100 0.096 0.000 0.887 467 R CB 1.801 32.178 30.300 0.129 0.000 1.180 467 R HN 0.127 nan 8.270 nan 0.000 0.450 468 G N 0.432 109.273 108.800 0.068 0.000 2.414 468 G HA2 0.043 4.003 3.960 0.000 0.000 0.236 468 G HA3 0.043 4.003 3.960 0.000 0.000 0.236 468 G C 0.981 175.916 174.900 0.058 0.000 1.293 468 G CA 0.014 45.145 45.100 0.051 0.000 0.869 468 G HN 0.640 nan 8.290 nan 0.000 0.556 469 T N -0.969 113.599 114.554 0.024 0.000 3.067 469 T HA 0.265 4.615 4.350 0.000 0.000 0.257 469 T C 1.868 176.582 174.700 0.023 0.000 1.105 469 T CA 0.916 63.002 62.100 -0.023 0.000 1.104 469 T CB 0.094 68.912 68.868 -0.083 0.000 0.925 469 T HN 2.023 nan 8.240 nan 0.000 0.498 470 G N 0.941 109.777 108.800 0.060 0.000 2.198 470 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 470 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 470 G C -0.158 174.790 174.900 0.080 0.000 1.042 470 G CA 0.033 45.171 45.100 0.063 0.000 0.791 470 G HN 0.810 nan 8.290 nan 0.000 0.502 471 Y N 0.302 120.590 120.300 -0.021 0.000 2.610 471 Y HA 0.354 4.904 4.550 0.000 0.000 0.332 471 Y C 1.551 177.468 175.900 0.029 0.000 1.201 471 Y CA 1.858 59.950 58.100 -0.013 0.000 1.465 471 Y CB 0.693 39.143 38.460 -0.016 0.000 1.283 471 Y HN 0.989 nan 8.280 nan 0.000 0.563 472 G N 4.226 112.930 108.800 -0.160 0.000 3.426 472 G HA2 -0.234 3.726 3.960 0.000 0.000 0.196 472 G HA3 -0.234 3.726 3.960 0.000 0.000 0.196 472 G C -1.418 173.530 174.900 0.080 0.000 1.763 472 G CA 0.054 45.199 45.100 0.075 0.000 1.210 472 G HN 0.526 nan 8.290 nan 0.000 0.472 473 P HA 0.020 nan 4.420 nan 0.000 0.216 473 P C 2.226 179.534 177.300 0.013 0.000 1.153 473 P CA 3.049 66.175 63.100 0.043 0.000 0.858 473 P CB -0.211 31.492 31.700 0.005 0.000 0.789 474 A N -0.855 121.919 122.820 -0.076 0.000 1.873 474 A HA -0.176 4.145 4.320 0.000 0.000 0.215 474 A C 2.158 179.656 177.584 -0.144 0.000 1.186 474 A CA 1.477 53.459 52.037 -0.091 0.000 0.616 474 A CB -1.685 17.229 19.000 -0.143 0.000 0.823 474 A HN 0.149 nan 8.150 nan 0.000 0.442 475 L N -1.329 119.726 121.223 -0.279 0.000 1.989 475 L HA -0.125 4.215 4.340 0.000 0.000 0.211 475 L C 2.176 178.809 176.870 -0.396 0.000 1.071 475 L CA 2.146 56.743 54.840 -0.405 0.000 0.749 475 L CB -0.775 40.914 42.059 -0.617 0.000 0.890 475 L HN 0.356 nan 8.230 nan 0.000 0.431 476 F N -0.878 118.973 119.950 -0.165 0.000 2.325 476 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 476 F C 2.557 178.305 175.800 -0.086 0.000 1.090 476 F CA 1.156 59.061 58.000 -0.158 0.000 1.392 476 F CB -0.773 38.116 39.000 -0.185 0.000 1.053 476 F HN 0.023 nan 8.300 nan 0.000 0.521 477 S N -0.547 115.214 115.700 0.101 0.000 2.359 477 S HA -0.196 4.274 4.470 0.000 0.000 0.224 477 S C 2.162 176.740 174.600 -0.037 0.000 1.035 477 S CA 1.996 60.248 58.200 0.086 0.000 1.018 477 S CB -0.590 62.766 63.200 0.260 0.000 0.876 477 S HN 0.362 nan 8.310 nan 0.000 0.448 478 T N 2.067 116.575 114.554 -0.077 0.000 2.857 478 T HA 0.051 4.401 4.350 0.000 0.000 0.266 478 T C 1.756 176.380 174.700 -0.127 0.000 1.048 478 T CA 0.828 62.852 62.100 -0.128 0.000 1.139 478 T CB -0.299 68.484 68.868 -0.141 0.000 0.874 478 T HN 0.178 nan 8.240 nan 0.000 0.455 479 L N 0.603 121.747 121.223 -0.132 0.000 2.056 479 L HA 0.180 4.520 4.340 0.000 0.000 0.207 479 L C 1.589 178.453 176.870 -0.010 0.000 1.078 479 L CA 1.778 56.554 54.840 -0.106 0.000 0.749 479 L CB -0.266 41.663 42.059 -0.217 0.000 0.901 479 L HN 0.226 nan 8.230 nan 0.000 0.433 480 L N -1.272 119.997 121.223 0.077 0.000 2.808 480 L HA 0.297 4.637 4.340 0.000 0.000 0.246 480 L C 2.058 179.034 176.870 0.176 0.000 1.153 480 L CA 0.388 55.377 54.840 0.248 0.000 0.956 480 L CB -0.427 41.937 42.059 0.508 0.000 1.270 480 L HN 0.284 nan 8.230 nan 0.000 0.528 481 G N 1.445 110.237 108.800 -0.013 0.000 2.470 481 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 481 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 481 G C 1.593 176.386 174.900 -0.177 0.000 1.121 481 G CA 0.657 45.696 45.100 -0.103 0.000 0.766 481 G HN 0.550 nan 8.290 nan 0.000 0.553 482 K N -0.494 119.732 120.400 -0.291 0.000 2.280 482 K HA -0.093 4.227 4.320 0.000 0.000 0.202 482 K C 1.291 177.661 176.600 -0.383 0.000 1.047 482 K CA 0.975 57.038 56.287 -0.374 0.000 0.942 482 K CB -0.355 31.861 32.500 -0.472 0.000 0.739 482 K HN 0.362 nan 8.250 nan 0.000 0.457 483 Y N 2.446 122.652 120.300 -0.156 0.000 2.466 483 Y HA 0.085 4.635 4.550 -0.001 0.000 0.272 483 Y C 1.096 176.822 175.900 -0.289 0.000 1.169 483 Y CA 0.062 57.951 58.100 -0.352 0.000 1.285 483 Y CB -0.342 37.627 38.460 -0.817 0.000 1.078 483 Y HN 0.192 nan 8.280 nan 0.000 0.523 484 T N -3.402 111.147 114.554 -0.009 0.000 2.910 484 T HA 0.264 4.614 4.350 0.000 0.000 0.279 484 T C 1.242 175.940 174.700 -0.004 0.000 0.989 484 T CA -0.196 61.930 62.100 0.043 0.000 0.968 484 T CB 1.462 70.359 68.868 0.048 0.000 1.135 484 T HN 0.098 nan 8.240 nan 0.000 0.562 485 S N -0.758 114.964 115.700 0.038 0.000 2.603 485 S HA 0.168 4.638 4.470 0.000 0.000 0.220 485 S C 0.485 175.082 174.600 -0.004 0.000 0.967 485 S CA -0.590 57.626 58.200 0.026 0.000 0.920 485 S CB -0.637 62.601 63.200 0.064 0.000 0.773 485 S HN 0.588 nan 8.310 nan 0.000 0.529 486 V N 3.697 123.561 119.914 -0.084 0.000 2.427 486 V HA 0.219 4.339 4.120 0.000 0.000 0.268 486 V C -1.363 174.647 176.094 -0.140 0.000 1.046 486 V CA -1.597 60.606 62.300 -0.162 0.000 0.970 486 V CB 0.743 32.282 31.823 -0.473 0.000 1.001 486 V HN 0.166 nan 8.190 nan 0.000 0.476 487 P HA -0.225 nan 4.420 nan 0.000 0.215 487 P C 1.865 179.154 177.300 -0.018 0.000 1.157 487 P CA 1.603 64.704 63.100 0.001 0.000 0.874 487 P CB -0.011 31.732 31.700 0.072 0.000 0.790 488 M N -2.544 117.022 119.600 -0.057 0.000 2.460 488 M HA -0.032 4.448 4.480 0.000 0.000 0.263 488 M C 1.233 177.322 176.300 -0.352 0.000 1.071 488 M CA 1.851 56.977 55.300 -0.290 0.000 1.096 488 M CB -0.923 31.467 32.600 -0.351 0.000 1.408 488 M HN -0.094 nan 8.290 nan 0.000 0.463 489 L N 0.021 121.052 121.223 -0.320 0.000 2.567 489 L HA 0.232 4.572 4.340 0.000 0.000 0.225 489 L C 0.573 177.303 176.870 -0.233 0.000 1.119 489 L CA 0.006 54.652 54.840 -0.323 0.000 0.871 489 L CB -0.118 41.684 42.059 -0.429 0.000 1.036 489 L HN 0.229 nan 8.230 nan 0.000 0.459 490 K N 0.000 120.291 120.400 -0.182 0.000 2.780 490 K HA 0.000 4.320 4.320 0.000 0.000 0.191 490 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 490 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 490 K HN 0.000 nan 8.250 nan 0.000 0.543