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 1lna_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.100 176.117 -0.029 0.000 1.063 1 I CA 0.000 61.235 61.300 -0.109 0.000 1.566 1 I CB 0.000 37.814 38.000 -0.310 0.000 1.214 2 T N 1.591 116.126 114.554 -0.032 0.000 2.795 2 T HA 0.810 5.160 4.350 -0.000 0.000 0.282 2 T C 0.083 174.778 174.700 -0.008 0.000 0.980 2 T CA -0.079 62.019 62.100 -0.004 0.000 1.012 2 T CB 1.508 70.373 68.868 -0.004 0.000 0.936 2 T HN 1.070 nan 8.240 nan 0.000 0.457 3 G N 1.521 110.332 108.800 0.018 0.000 2.435 3 G HA2 0.507 4.467 3.960 -0.000 0.000 0.296 3 G HA3 0.507 4.467 3.960 -0.000 0.000 0.296 3 G C -1.318 173.624 174.900 0.070 0.000 1.240 3 G CA -0.663 44.455 45.100 0.029 0.000 0.872 3 G HN 0.601 nan 8.290 nan 0.000 0.480 4 T N 1.336 115.962 114.554 0.121 0.000 2.771 4 T HA 0.608 4.958 4.350 -0.000 0.000 0.281 4 T C 0.188 174.986 174.700 0.163 0.000 0.982 4 T CA -0.151 62.035 62.100 0.143 0.000 0.978 4 T CB 1.366 70.349 68.868 0.191 0.000 0.930 4 T HN 0.501 nan 8.240 nan 0.000 0.447 5 S N 2.580 118.348 115.700 0.114 0.000 2.549 5 S HA 0.496 4.966 4.470 -0.000 0.000 0.279 5 S C 0.520 175.193 174.600 0.121 0.000 1.321 5 S CA -0.314 57.949 58.200 0.105 0.000 1.054 5 S CB 0.826 64.060 63.200 0.058 0.000 0.899 5 S HN 0.802 nan 8.310 nan 0.000 0.497 6 T N 1.608 116.246 114.554 0.140 0.000 2.671 6 T HA 0.596 4.946 4.350 -0.000 0.000 0.300 6 T C -1.726 173.036 174.700 0.102 0.000 1.238 6 T CA -0.499 61.680 62.100 0.132 0.000 1.020 6 T CB 1.007 69.986 68.868 0.186 0.000 1.503 6 T HN 0.298 nan 8.240 nan 0.000 0.497 7 V N 1.456 121.414 119.914 0.073 0.000 2.531 7 V HA 0.797 4.917 4.120 -0.000 0.000 0.301 7 V C 0.714 176.827 176.094 0.031 0.000 1.034 7 V CA -0.331 61.996 62.300 0.046 0.000 0.865 7 V CB 1.311 33.151 31.823 0.029 0.000 0.995 7 V HN 1.093 nan 8.190 nan 0.000 0.424 8 G N 2.005 110.826 108.800 0.034 0.000 2.820 8 G HA2 0.751 4.711 3.960 -0.000 0.000 0.291 8 G HA3 0.751 4.711 3.960 -0.000 0.000 0.291 8 G C -1.374 173.542 174.900 0.027 0.000 1.323 8 G CA -0.761 44.374 45.100 0.058 0.000 1.055 8 G HN 0.767 nan 8.290 nan 0.000 0.520 9 V N -0.897 119.054 119.914 0.061 0.000 2.925 9 V HA 0.965 5.085 4.120 -0.000 0.000 0.311 9 V C 0.171 176.106 176.094 -0.266 0.000 1.104 9 V CA 0.575 62.844 62.300 -0.050 0.000 0.954 9 V CB 1.736 33.596 31.823 0.063 0.000 1.022 9 V HN 1.570 nan 8.190 nan 0.000 0.427 10 G N 4.557 113.039 108.800 -0.531 0.000 2.706 10 G HA2 0.641 4.601 3.960 -0.000 0.000 0.307 10 G HA3 0.641 4.601 3.960 -0.000 0.000 0.307 10 G C -1.676 172.772 174.900 -0.753 0.000 1.307 10 G CA -0.914 43.611 45.100 -0.958 0.000 0.790 10 G HN 0.777 nan 8.290 nan 0.000 0.503 11 R N -0.693 119.472 120.500 -0.558 0.000 2.575 11 R HA 0.581 4.921 4.340 -0.000 0.000 0.293 11 R C 0.322 176.506 176.300 -0.193 0.000 0.983 11 R CA -0.321 55.636 56.100 -0.239 0.000 0.887 11 R CB 1.897 32.192 30.300 -0.008 0.000 1.184 11 R HN 0.820 nan 8.270 nan 0.000 0.445 12 G N 0.692 109.381 108.800 -0.186 0.000 2.543 12 G HA2 0.184 4.144 3.960 -0.000 0.000 0.290 12 G HA3 0.184 4.144 3.960 -0.000 0.000 0.290 12 G C 0.932 175.782 174.900 -0.084 0.000 1.310 12 G CA -0.592 44.400 45.100 -0.179 0.000 1.025 12 G HN 0.383 nan 8.290 nan 0.000 0.502 13 V N 0.013 119.888 119.914 -0.065 0.000 2.324 13 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 13 V C 2.606 178.711 176.094 0.018 0.000 1.060 13 V CA 1.490 63.786 62.300 -0.007 0.000 1.042 13 V CB -0.579 31.250 31.823 0.010 0.000 0.650 13 V HN 0.474 nan 8.190 nan 0.000 0.450 14 L N -0.029 121.204 121.223 0.015 0.000 2.599 14 L HA 0.255 4.595 4.340 -0.000 0.000 0.230 14 L C 1.729 178.607 176.870 0.013 0.000 1.141 14 L CA 0.863 55.716 54.840 0.022 0.000 0.877 14 L CB -0.530 41.545 42.059 0.027 0.000 1.009 14 L HN 0.589 nan 8.230 nan 0.000 0.447 15 G N 0.294 109.097 108.800 0.004 0.000 2.175 15 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 15 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 15 G C -0.022 174.882 174.900 0.007 0.000 0.982 15 G CA 0.161 45.272 45.100 0.018 0.000 0.641 15 G HN 0.516 nan 8.290 nan 0.000 0.527 16 D N 0.457 120.840 120.400 -0.029 0.000 2.255 16 D HA 0.417 5.057 4.640 -0.000 0.000 0.249 16 D C 0.187 176.431 176.300 -0.092 0.000 1.078 16 D CA -0.313 53.656 54.000 -0.051 0.000 0.896 16 D CB 1.233 41.992 40.800 -0.069 0.000 1.194 16 D HN 0.441 nan 8.370 nan 0.000 0.429 17 Q N 1.048 120.810 119.800 -0.063 0.000 2.259 17 Q HA 0.265 4.605 4.340 -0.000 0.000 0.249 17 Q C -0.543 175.351 176.000 -0.176 0.000 0.914 17 Q CA -0.630 55.127 55.803 -0.078 0.000 0.904 17 Q CB 0.898 29.669 28.738 0.055 0.000 1.213 17 Q HN 0.582 nan 8.270 nan 0.000 0.428 18 K N 2.083 122.326 120.400 -0.260 0.000 2.522 18 K HA 0.454 4.773 4.320 -0.000 0.000 0.275 18 K C -1.202 175.265 176.600 -0.221 0.000 1.006 18 K CA -0.978 55.116 56.287 -0.322 0.000 0.890 18 K CB 1.009 33.081 32.500 -0.714 0.000 1.475 18 K HN 0.485 nan 8.250 nan 0.000 0.441 19 N N 1.208 119.844 118.700 -0.107 0.000 2.473 19 N HA 0.512 5.252 4.740 -0.000 0.000 0.291 19 N C -0.215 175.304 175.510 0.015 0.000 1.083 19 N CA -0.489 52.540 53.050 -0.036 0.000 0.951 19 N CB 1.352 39.848 38.487 0.016 0.000 1.164 19 N HN 0.562 nan 8.380 nan 0.000 0.480 20 I N -1.729 118.822 120.570 -0.032 0.000 2.828 20 I HA 0.473 4.643 4.170 -0.000 0.000 0.302 20 I C -0.594 175.525 176.117 0.003 0.000 1.101 20 I CA -1.119 60.183 61.300 0.003 0.000 1.031 20 I CB 1.957 39.886 38.000 -0.117 0.000 1.231 20 I HN 0.164 nan 8.210 nan 0.000 0.427 21 N N 2.559 121.285 118.700 0.042 0.000 2.430 21 N HA 0.435 5.175 4.740 -0.000 0.000 0.265 21 N C -0.435 175.133 175.510 0.097 0.000 1.100 21 N CA -0.188 52.891 53.050 0.049 0.000 0.961 21 N CB 1.217 39.703 38.487 -0.003 0.000 1.075 21 N HN 0.797 nan 8.380 nan 0.000 0.478 22 T N -1.249 113.363 114.554 0.097 0.000 2.888 22 T HA 0.556 4.906 4.350 -0.000 0.000 0.288 22 T C -0.362 174.464 174.700 0.209 0.000 1.063 22 T CA -0.794 61.396 62.100 0.150 0.000 1.010 22 T CB 1.803 70.815 68.868 0.241 0.000 1.214 22 T HN 0.137 nan 8.240 nan 0.000 0.533 23 T N 1.647 116.370 114.554 0.282 0.000 2.841 23 T HA 0.458 4.808 4.350 -0.000 0.000 0.285 23 T C -1.837 173.082 174.700 0.366 0.000 0.991 23 T CA -0.453 61.811 62.100 0.274 0.000 0.966 23 T CB 0.750 69.731 68.868 0.188 0.000 0.962 23 T HN 0.627 nan 8.240 nan 0.000 0.438 24 Y N 2.375 122.755 120.300 0.133 0.000 2.328 24 Y HA 0.607 5.157 4.550 -0.000 0.000 0.337 24 Y C 0.015 175.910 175.900 -0.009 0.000 1.008 24 Y CA -0.723 57.337 58.100 -0.065 0.000 1.129 24 Y CB 1.295 39.670 38.460 -0.141 0.000 1.185 24 Y HN 0.572 nan 8.280 nan 0.000 0.476 25 S N 4.737 120.085 115.700 -0.588 0.000 2.479 25 S HA 0.351 4.821 4.470 -0.000 0.000 0.169 25 S C 0.073 174.412 174.600 -0.436 0.000 1.181 25 S CA 0.289 58.204 58.200 -0.475 0.000 1.169 25 S CB -0.380 62.762 63.200 -0.097 0.000 1.384 25 S HN 1.048 nan 8.310 nan 0.000 0.412 26 T N 1.705 115.766 114.554 -0.822 0.000 13.097 26 T HA -0.271 4.079 4.350 -0.000 0.000 0.418 26 T C 0.116 174.494 174.700 -0.536 0.000 1.446 26 T CA 2.009 63.812 62.100 -0.496 0.000 2.371 26 T CB -1.472 67.263 68.868 -0.223 0.000 2.810 26 T HN 0.634 nan 8.240 nan 0.000 0.655 27 Y N 0.020 120.139 120.300 -0.302 0.000 2.519 27 Y HA 0.608 5.158 4.550 -0.000 0.000 0.324 27 Y C 0.089 175.715 175.900 -0.457 0.000 1.214 27 Y CA -1.052 56.832 58.100 -0.361 0.000 1.260 27 Y CB 0.667 38.768 38.460 -0.597 0.000 1.311 27 Y HN 0.254 nan 8.280 nan 0.000 0.505 28 Y N 0.632 121.008 120.300 0.126 0.000 2.326 28 Y HA 0.340 4.890 4.550 -0.000 0.000 0.337 28 Y C -0.966 174.939 175.900 0.009 0.000 1.023 28 Y CA -0.634 57.585 58.100 0.199 0.000 1.143 28 Y CB 0.318 38.932 38.460 0.257 0.000 1.183 28 Y HN 0.373 nan 8.280 nan 0.000 0.485 29 Y N 2.029 122.545 120.300 0.361 0.000 2.487 29 Y HA 0.406 4.956 4.550 -0.000 0.000 0.337 29 Y C -0.078 175.898 175.900 0.128 0.000 1.076 29 Y CA -1.204 57.047 58.100 0.252 0.000 1.115 29 Y CB 1.254 39.796 38.460 0.136 0.000 1.235 29 Y HN 0.392 nan 8.280 nan 0.000 0.468 30 L N 3.269 124.578 121.223 0.144 0.000 2.391 30 L HA 0.186 4.526 4.340 -0.000 0.000 0.249 30 L C -0.318 176.418 176.870 -0.223 0.000 1.308 30 L CA 0.304 54.914 54.840 -0.384 0.000 1.209 30 L CB -0.388 41.271 42.059 -0.667 0.000 1.401 30 L HN 0.552 nan 8.230 nan 0.000 0.416 31 Q N 1.779 121.551 119.800 -0.046 0.000 2.303 31 Q HA 0.182 4.522 4.340 -0.000 0.000 0.267 31 Q C -1.370 174.575 176.000 -0.091 0.000 1.011 31 Q CA -0.704 55.024 55.803 -0.126 0.000 0.740 31 Q CB 2.150 30.830 28.738 -0.097 0.000 1.250 31 Q HN 0.240 nan 8.270 nan 0.000 0.458 32 D N 3.241 123.547 120.400 -0.156 0.000 2.412 32 D HA 0.185 4.825 4.640 -0.000 0.000 0.224 32 D C -0.236 175.925 176.300 -0.232 0.000 1.093 32 D CA -0.195 53.722 54.000 -0.139 0.000 0.850 32 D CB 0.877 41.541 40.800 -0.226 0.000 1.046 32 D HN 0.675 nan 8.370 nan 0.000 0.507 33 N N 1.066 119.683 118.700 -0.139 0.000 2.412 33 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 33 N C 1.430 176.870 175.510 -0.116 0.000 1.101 33 N CA 0.530 53.508 53.050 -0.121 0.000 0.881 33 N CB 0.399 38.854 38.487 -0.052 0.000 0.969 33 N HN 0.454 nan 8.380 nan 0.000 0.459 34 T N -1.946 112.528 114.554 -0.133 0.000 3.118 34 T HA 0.111 4.461 4.350 -0.000 0.000 0.260 34 T C 0.692 175.276 174.700 -0.192 0.000 1.139 34 T CA 0.285 62.311 62.100 -0.124 0.000 1.085 34 T CB 0.080 68.888 68.868 -0.099 0.000 0.934 34 T HN 0.002 nan 8.240 nan 0.000 0.518 35 R N 0.761 121.072 120.500 -0.315 0.000 2.435 35 R HA 0.551 4.891 4.340 -0.000 0.000 0.308 35 R C 1.128 177.126 176.300 -0.503 0.000 0.975 35 R CA -0.046 55.698 56.100 -0.594 0.000 0.867 35 R CB 1.345 31.032 30.300 -1.021 0.000 1.171 35 R HN 0.344 nan 8.270 nan 0.000 0.470 36 G N 2.628 111.306 108.800 -0.204 0.000 2.614 36 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.303 36 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.303 36 G C 0.123 175.008 174.900 -0.024 0.000 1.270 36 G CA 0.462 45.562 45.100 0.000 0.000 0.988 36 G HN 0.647 nan 8.290 nan 0.000 0.551 37 D N 2.935 123.350 120.400 0.026 0.000 2.319 37 D HA 0.438 5.078 4.640 -0.000 0.000 0.230 37 D C 1.237 177.622 176.300 0.142 0.000 1.094 37 D CA 1.767 55.814 54.000 0.079 0.000 0.856 37 D CB -0.291 40.571 40.800 0.103 0.000 0.915 37 D HN 1.676 nan 8.370 nan 0.000 0.517 38 G N 0.464 109.258 108.800 -0.009 0.000 2.617 38 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 38 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 38 G C -0.927 173.851 174.900 -0.204 0.000 1.214 38 G CA -0.998 43.974 45.100 -0.214 0.000 0.796 38 G HN 0.127 nan 8.290 nan 0.000 0.654 39 I N 0.772 121.081 120.570 -0.435 0.000 2.406 39 I HA 0.619 4.789 4.170 -0.000 0.000 0.290 39 I C -0.587 175.328 176.117 -0.337 0.000 0.999 39 I CA -0.693 60.475 61.300 -0.220 0.000 1.124 39 I CB 1.415 39.246 38.000 -0.281 0.000 1.289 39 I HN 0.332 nan 8.210 nan 0.000 0.441 40 F N 3.123 123.187 119.950 0.191 0.000 2.529 40 F HA 0.519 5.046 4.527 -0.000 0.000 0.320 40 F C 0.163 176.078 175.800 0.193 0.000 1.118 40 F CA -0.683 57.410 58.000 0.155 0.000 0.915 40 F CB 2.201 41.284 39.000 0.138 0.000 1.161 40 F HN 0.199 nan 8.300 nan 0.000 0.445 41 T N 2.414 117.092 114.554 0.208 0.000 2.829 41 T HA 0.581 4.931 4.350 -0.000 0.000 0.280 41 T C -1.315 173.442 174.700 0.095 0.000 0.999 41 T CA -0.674 61.561 62.100 0.225 0.000 0.983 41 T CB 0.835 69.779 68.868 0.128 0.000 0.968 41 T HN 0.271 nan 8.240 nan 0.000 0.446 42 Y N 0.719 121.213 120.300 0.324 0.000 2.524 42 Y HA 0.491 5.041 4.550 -0.000 0.000 0.344 42 Y C 0.120 176.259 175.900 0.398 0.000 1.012 42 Y CA -1.386 56.914 58.100 0.334 0.000 1.068 42 Y CB 1.233 39.821 38.460 0.213 0.000 1.249 42 Y HN 0.477 nan 8.280 nan 0.000 0.468 43 D N 1.051 121.759 120.400 0.513 0.000 2.359 43 D HA 0.409 5.049 4.640 -0.000 0.000 0.230 43 D C 0.204 176.663 176.300 0.264 0.000 1.118 43 D CA -0.105 54.121 54.000 0.377 0.000 0.844 43 D CB 1.500 42.297 40.800 -0.005 0.000 1.059 43 D HN 0.678 nan 8.370 nan 0.000 0.493 44 A N 4.063 127.048 122.820 0.274 0.000 2.251 44 A HA 0.050 4.370 4.320 -0.000 0.000 0.209 44 A C 0.897 178.554 177.584 0.122 0.000 1.187 44 A CA 0.017 52.173 52.037 0.199 0.000 0.823 44 A CB -0.424 18.726 19.000 0.250 0.000 0.846 44 A HN 0.746 nan 8.150 nan 0.000 0.486 45 K N -2.052 118.389 120.400 0.068 0.000 3.035 45 K HA -0.297 4.023 4.320 -0.000 0.000 0.262 45 K C -0.454 176.110 176.600 -0.059 0.000 1.024 45 K CA 0.773 56.994 56.287 -0.111 0.000 0.748 45 K CB -2.397 30.072 32.500 -0.052 0.000 1.247 45 K HN 0.635 nan 8.250 nan 0.000 0.482 46 Y N -3.298 117.089 120.300 0.146 0.000 4.841 46 Y HA -0.332 4.218 4.550 -0.000 0.000 0.242 46 Y C 0.627 176.508 175.900 -0.032 0.000 1.002 46 Y CA 1.205 59.347 58.100 0.070 0.000 2.011 46 Y CB -2.035 36.466 38.460 0.068 0.000 1.554 46 Y HN 0.339 nan 8.280 nan 0.000 0.618 47 R N -0.308 120.237 120.500 0.076 0.000 2.810 47 R HA 0.687 5.027 4.340 -0.000 0.000 0.245 47 R C 1.199 177.384 176.300 -0.191 0.000 1.168 47 R CA 0.110 56.189 56.100 -0.035 0.000 1.096 47 R CB 0.770 31.075 30.300 0.009 0.000 1.259 47 R HN 0.192 nan 8.270 nan 0.000 0.518 48 T N -3.398 111.040 114.554 -0.193 0.000 3.085 48 T HA 0.039 4.389 4.350 -0.000 0.000 0.264 48 T C 0.538 175.272 174.700 0.057 0.000 1.019 48 T CA -0.459 61.502 62.100 -0.232 0.000 0.910 48 T CB -0.097 68.618 68.868 -0.256 0.000 1.059 48 T HN 0.656 nan 8.240 nan 0.000 0.542 49 T N 1.324 115.897 114.554 0.032 0.000 2.856 49 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 49 T C -0.303 174.431 174.700 0.058 0.000 0.980 49 T CA -0.800 61.326 62.100 0.043 0.000 1.091 49 T CB 1.182 70.059 68.868 0.014 0.000 0.936 49 T HN 0.271 nan 8.240 nan 0.000 0.503 50 L N 3.697 124.933 121.223 0.022 0.000 2.370 50 L HA 0.462 4.802 4.340 -0.000 0.000 0.266 50 L C -1.199 175.605 176.870 -0.110 0.000 1.002 50 L CA -2.248 52.574 54.840 -0.031 0.000 0.818 50 L CB 2.576 44.605 42.059 -0.050 0.000 1.325 50 L HN 0.565 nan 8.230 nan 0.000 0.418 51 P HA 0.201 nan 4.420 nan 0.000 0.245 51 P C 0.517 177.740 177.300 -0.128 0.000 1.203 51 P CA 0.553 63.458 63.100 -0.325 0.000 0.792 51 P CB 0.874 32.023 31.700 -0.919 0.000 0.997 52 G N -0.081 108.708 108.800 -0.018 0.000 2.482 52 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.214 52 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.214 52 G C -0.854 174.178 174.900 0.221 0.000 1.271 52 G CA -0.388 44.779 45.100 0.112 0.000 0.944 52 G HN 0.211 nan 8.290 nan 0.000 0.568 53 S N -0.147 115.712 115.700 0.265 0.000 2.489 53 S HA 0.579 5.049 4.470 -0.000 0.000 0.291 53 S C 0.232 175.019 174.600 0.311 0.000 1.151 53 S CA -0.378 57.968 58.200 0.242 0.000 1.082 53 S CB 1.538 64.773 63.200 0.058 0.000 1.019 53 S HN 1.176 nan 8.310 nan 0.000 0.492 54 L N 4.648 125.984 121.223 0.189 0.000 2.540 54 L HA 0.092 4.432 4.340 -0.000 0.000 0.276 54 L C -0.014 176.944 176.870 0.147 0.000 1.212 54 L CA 0.130 54.889 54.840 -0.135 0.000 0.893 54 L CB 0.077 42.062 42.059 -0.123 0.000 1.138 54 L HN 0.731 nan 8.230 nan 0.000 0.491 55 W N 6.963 128.253 121.300 -0.016 0.000 2.505 55 W HA 0.347 5.007 4.660 0.001 0.000 0.332 55 W C -0.514 176.061 176.519 0.093 0.000 1.434 55 W CA -0.127 57.258 57.345 0.067 0.000 1.320 55 W CB 0.331 29.814 29.460 0.038 0.000 1.363 55 W HN 0.747 nan 8.180 nan 0.000 0.565 56 A N 5.256 128.010 122.820 -0.110 0.000 2.331 56 A HA 0.472 4.792 4.320 -0.000 0.000 0.320 56 A C -1.362 176.101 177.584 -0.201 0.000 1.138 56 A CA -0.578 51.238 52.037 -0.368 0.000 0.790 56 A CB 1.505 20.061 19.000 -0.741 0.000 1.206 56 A HN 0.611 nan 8.150 nan 0.000 0.470 57 D N 1.092 121.507 120.400 0.025 0.000 2.819 57 D HA 0.608 5.248 4.640 -0.000 0.000 0.232 57 D C 0.696 177.155 176.300 0.265 0.000 1.160 57 D CA 0.146 54.202 54.000 0.093 0.000 0.858 57 D CB 1.979 42.706 40.800 -0.123 0.000 1.610 57 D HN 0.453 nan 8.370 nan 0.000 0.481 58 A N 2.568 125.520 122.820 0.220 0.000 1.930 58 A HA -0.002 4.317 4.320 -0.000 0.000 0.215 58 A C 1.177 178.921 177.584 0.267 0.000 1.176 58 A CA 1.530 53.722 52.037 0.258 0.000 0.632 58 A CB -0.149 18.942 19.000 0.150 0.000 0.819 58 A HN 0.701 nan 8.150 nan 0.000 0.445 59 D N -3.521 116.917 120.400 0.063 0.000 2.469 59 D HA 0.087 4.727 4.640 -0.000 0.000 0.215 59 D C 0.338 176.392 176.300 -0.410 0.000 1.154 59 D CA 0.098 54.059 54.000 -0.066 0.000 0.832 59 D CB -0.536 40.224 40.800 -0.066 0.000 1.008 59 D HN 0.146 nan 8.370 nan 0.000 0.506 60 N N 0.201 118.551 118.700 -0.583 0.000 2.800 60 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 60 N C -1.158 174.191 175.510 -0.268 0.000 1.078 60 N CA 0.776 53.450 53.050 -0.626 0.000 0.804 60 N CB -1.023 36.754 38.487 -1.183 0.000 1.135 60 N HN 0.525 nan 8.380 nan 0.000 0.565 61 Q N -0.607 118.954 119.800 -0.399 0.000 2.321 61 Q HA 0.419 4.759 4.340 -0.000 0.000 0.270 61 Q C -0.833 174.977 176.000 -0.316 0.000 1.032 61 Q CA -0.457 55.285 55.803 -0.101 0.000 0.784 61 Q CB 0.919 29.727 28.738 0.116 0.000 1.264 61 Q HN 0.210 nan 8.270 nan 0.000 0.448 62 F N 1.880 121.705 119.950 -0.208 0.000 2.530 62 F HA 0.322 4.849 4.527 -0.000 0.000 0.318 62 F C 0.003 175.615 175.800 -0.314 0.000 1.356 62 F CA -0.359 57.525 58.000 -0.193 0.000 1.135 62 F CB 0.248 39.087 39.000 -0.268 0.000 1.315 62 F HN 0.533 nan 8.300 nan 0.000 0.549 63 F N 0.407 120.417 119.950 0.100 0.000 2.695 63 F HA 0.404 4.931 4.527 -0.000 0.000 0.303 63 F C 1.539 177.393 175.800 0.089 0.000 1.091 63 F CA -0.408 57.637 58.000 0.075 0.000 1.300 63 F CB -0.259 38.764 39.000 0.037 0.000 1.071 63 F HN 0.161 nan 8.300 nan 0.000 0.578 64 A N 0.417 123.395 122.820 0.263 0.000 2.445 64 A HA 0.278 4.598 4.320 -0.000 0.000 0.242 64 A C 1.622 179.351 177.584 0.242 0.000 1.075 64 A CA 0.395 52.574 52.037 0.235 0.000 0.777 64 A CB 0.157 19.302 19.000 0.242 0.000 1.013 64 A HN 0.360 nan 8.150 nan 0.000 0.493 65 S N 0.908 116.745 115.700 0.228 0.000 2.419 65 S HA -0.233 4.237 4.470 -0.000 0.000 0.233 65 S C 1.619 176.405 174.600 0.310 0.000 1.016 65 S CA 1.702 60.036 58.200 0.224 0.000 0.974 65 S CB -0.669 62.644 63.200 0.188 0.000 0.786 65 S HN 0.834 nan 8.310 nan 0.000 0.492 66 Y N 2.695 123.137 120.300 0.237 0.000 2.352 66 Y HA -0.043 4.508 4.550 0.000 0.000 0.292 66 Y C 1.451 177.656 175.900 0.508 0.000 1.136 66 Y CA 1.457 59.764 58.100 0.345 0.000 1.227 66 Y CB -0.339 38.255 38.460 0.224 0.000 0.991 66 Y HN 0.220 nan 8.280 nan 0.000 0.545 67 D N -0.130 120.526 120.400 0.426 0.000 2.224 67 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 67 D C 2.297 178.529 176.300 -0.113 0.000 0.965 67 D CA 1.058 55.180 54.000 0.203 0.000 0.852 67 D CB -0.480 40.482 40.800 0.269 0.000 0.947 67 D HN 0.448 nan 8.370 nan 0.000 0.494 68 A N 1.984 124.787 122.820 -0.028 0.000 1.884 68 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 68 A C -0.211 177.250 177.584 -0.206 0.000 1.197 68 A CA 1.792 53.768 52.037 -0.100 0.000 0.637 68 A CB -1.624 17.368 19.000 -0.013 0.000 0.827 68 A HN 0.223 nan 8.150 nan 0.000 0.450 69 P HA -0.024 nan 4.420 nan 0.000 0.219 69 P C 1.572 178.627 177.300 -0.408 0.000 1.150 69 P CA 1.756 64.672 63.100 -0.306 0.000 0.814 69 P CB -0.162 31.316 31.700 -0.370 0.000 0.787 70 A N -0.263 122.217 122.820 -0.568 0.000 1.898 70 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 70 A C 2.341 179.586 177.584 -0.565 0.000 1.181 70 A CA 1.570 53.183 52.037 -0.706 0.000 0.620 70 A CB -1.676 16.410 19.000 -1.523 0.000 0.819 70 A HN 0.014 nan 8.150 nan 0.000 0.442 71 V N 0.831 120.415 119.914 -0.551 0.000 2.287 71 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 71 V C 2.188 178.064 176.094 -0.363 0.000 1.053 71 V CA 2.418 64.435 62.300 -0.471 0.000 1.027 71 V CB -0.806 30.760 31.823 -0.428 0.000 0.646 71 V HN 0.500 nan 8.190 nan 0.000 0.447 72 D N 0.163 120.344 120.400 -0.365 0.000 2.117 72 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 72 D C 2.259 178.399 176.300 -0.267 0.000 0.982 72 D CA 1.573 55.330 54.000 -0.404 0.000 0.828 72 D CB -0.355 40.292 40.800 -0.255 0.000 0.967 72 D HN 0.426 nan 8.370 nan 0.000 0.464 73 A N 0.407 123.067 122.820 -0.267 0.000 1.908 73 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 73 A C 2.057 179.607 177.584 -0.057 0.000 1.181 73 A CA 1.960 53.856 52.037 -0.235 0.000 0.627 73 A CB -0.838 17.975 19.000 -0.312 0.000 0.818 73 A HN 0.283 nan 8.150 nan 0.000 0.445 74 H N -2.555 116.402 119.070 -0.189 0.000 2.326 74 H HA -0.124 4.432 4.556 0.000 0.000 0.301 74 H C 1.851 177.113 175.328 -0.111 0.000 1.081 74 H CA 2.086 58.041 56.048 -0.155 0.000 1.334 74 H CB -0.406 29.197 29.762 -0.266 0.000 1.385 74 H HN 0.558 nan 8.280 nan 0.000 0.504 75 Y N -0.430 119.705 120.300 -0.276 0.000 2.163 75 Y HA -0.270 4.280 4.550 -0.000 0.000 0.288 75 Y C 1.648 177.436 175.900 -0.187 0.000 1.136 75 Y CA 1.660 59.571 58.100 -0.316 0.000 1.147 75 Y CB -0.384 37.797 38.460 -0.465 0.000 0.987 75 Y HN 0.226 nan 8.280 nan 0.000 0.509 76 Y N -0.463 119.885 120.300 0.079 0.000 2.352 76 Y HA -0.069 4.481 4.550 -0.000 0.000 0.292 76 Y C 2.534 178.431 175.900 -0.004 0.000 1.136 76 Y CA 0.564 58.685 58.100 0.035 0.000 1.227 76 Y CB -1.256 37.242 38.460 0.063 0.000 0.991 76 Y HN 0.239 nan 8.280 nan 0.000 0.545 77 A N 0.149 123.043 122.820 0.123 0.000 1.898 77 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 77 A C 2.650 180.265 177.584 0.050 0.000 1.181 77 A CA 1.662 53.764 52.037 0.109 0.000 0.620 77 A CB -1.395 17.657 19.000 0.086 0.000 0.819 77 A HN 0.440 nan 8.150 nan 0.000 0.442 78 G N -0.228 108.498 108.800 -0.123 0.000 2.459 78 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 78 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 78 G C 1.528 176.417 174.900 -0.018 0.000 1.183 78 G CA 1.432 46.434 45.100 -0.163 0.000 0.776 78 G HN 0.336 nan 8.290 nan 0.000 0.552 79 V N 1.083 120.954 119.914 -0.073 0.000 2.324 79 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 79 V C 3.156 179.360 176.094 0.183 0.000 1.060 79 V CA 2.443 64.787 62.300 0.075 0.000 1.042 79 V CB -1.122 30.768 31.823 0.112 0.000 0.650 79 V HN 0.417 nan 8.190 nan 0.000 0.450 80 T N -0.981 113.681 114.554 0.179 0.000 2.777 80 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 80 T C 1.749 176.617 174.700 0.280 0.000 1.040 80 T CA 1.968 64.192 62.100 0.207 0.000 1.141 80 T CB -0.396 68.609 68.868 0.229 0.000 0.868 80 T HN 0.596 nan 8.240 nan 0.000 0.444 81 Y N 2.497 122.883 120.300 0.144 0.000 2.181 81 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 81 Y C 1.931 177.875 175.900 0.074 0.000 1.146 81 Y CA 1.460 59.635 58.100 0.125 0.000 1.164 81 Y CB -0.439 38.048 38.460 0.045 0.000 0.982 81 Y HN 0.124 nan 8.280 nan 0.000 0.515 82 D N -0.722 119.835 120.400 0.263 0.000 2.123 82 D HA -0.251 4.389 4.640 -0.000 0.000 0.196 82 D C 1.940 178.180 176.300 -0.099 0.000 0.992 82 D CA 1.802 55.889 54.000 0.144 0.000 0.833 82 D CB -0.986 39.952 40.800 0.231 0.000 0.954 82 D HN 0.523 nan 8.370 nan 0.000 0.455 83 Y N 0.568 120.656 120.300 -0.353 0.000 2.097 83 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 83 Y C 2.144 177.686 175.900 -0.596 0.000 1.152 83 Y CA 1.585 59.169 58.100 -0.860 0.000 1.136 83 Y CB -0.744 37.219 38.460 -0.828 0.000 0.975 83 Y HN -0.046 nan 8.280 nan 0.000 0.498 84 Y N 0.678 120.762 120.300 -0.361 0.000 2.224 84 Y HA -0.204 4.346 4.550 -0.000 0.000 0.289 84 Y C 2.704 178.323 175.900 -0.469 0.000 1.146 84 Y CA 2.064 59.917 58.100 -0.413 0.000 1.182 84 Y CB -0.519 37.797 38.460 -0.239 0.000 0.983 84 Y HN 0.150 nan 8.280 nan 0.000 0.524 85 K N -0.027 120.177 120.400 -0.326 0.000 2.007 85 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 85 K C 1.725 178.169 176.600 -0.260 0.000 1.047 85 K CA 1.508 57.614 56.287 -0.301 0.000 0.937 85 K CB -0.060 32.257 32.500 -0.307 0.000 0.718 85 K HN 0.203 nan 8.250 nan 0.000 0.438 86 N N 0.346 118.882 118.700 -0.274 0.000 2.106 86 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 86 N C 1.802 177.111 175.510 -0.335 0.000 1.029 86 N CA 1.236 54.154 53.050 -0.221 0.000 0.848 86 N CB -0.194 38.231 38.487 -0.103 0.000 1.007 86 N HN 0.025 nan 8.380 nan 0.000 0.423 87 V N 0.093 119.642 119.914 -0.608 0.000 2.535 87 V HA -0.055 4.065 4.120 -0.000 0.000 0.246 87 V C 1.134 176.693 176.094 -0.891 0.000 1.045 87 V CA 1.238 63.032 62.300 -0.842 0.000 1.058 87 V CB -0.277 30.748 31.823 -1.330 0.000 0.689 87 V HN 0.386 nan 8.190 nan 0.000 0.461 88 H N -1.227 117.515 119.070 -0.547 0.000 3.058 88 H HA 0.313 4.869 4.556 -0.000 0.000 0.266 88 H C 0.542 175.644 175.328 -0.377 0.000 1.135 88 H CA -0.173 55.534 56.048 -0.569 0.000 1.174 88 H CB 0.338 29.465 29.762 -1.058 0.000 1.581 88 H HN 0.345 nan 8.280 nan 0.000 0.553 89 N N 1.326 119.897 118.700 -0.215 0.000 2.754 89 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 89 N C 0.071 175.514 175.510 -0.111 0.000 1.093 89 N CA 0.416 53.382 53.050 -0.140 0.000 0.699 89 N CB -0.511 37.923 38.487 -0.089 0.000 1.016 89 N HN 0.443 nan 8.380 nan 0.000 0.552 90 R N 0.929 121.350 120.500 -0.130 0.000 2.387 90 R HA 0.423 4.762 4.340 -0.000 0.000 0.314 90 R C -0.141 176.036 176.300 -0.204 0.000 0.958 90 R CA -0.549 55.488 56.100 -0.105 0.000 0.846 90 R CB 0.761 31.035 30.300 -0.043 0.000 1.147 90 R HN 0.093 nan 8.270 nan 0.000 0.447 91 L N 4.495 125.602 121.223 -0.192 0.000 2.334 91 L HA 0.212 4.551 4.340 -0.000 0.000 0.286 91 L C 0.508 177.228 176.870 -0.252 0.000 1.108 91 L CA 0.032 54.735 54.840 -0.228 0.000 0.875 91 L CB 0.668 42.663 42.059 -0.106 0.000 1.246 91 L HN 0.984 nan 8.230 nan 0.000 0.439 92 S N 1.998 117.490 115.700 -0.346 0.000 3.585 92 S HA -0.297 4.173 4.470 -0.000 0.000 0.638 92 S C 0.867 175.255 174.600 -0.354 0.000 2.340 92 S CA 1.095 59.158 58.200 -0.228 0.000 2.517 92 S CB -0.436 62.664 63.200 -0.167 0.000 0.329 92 S HN 0.724 nan 8.310 nan 0.000 1.795 93 Y N 0.958 121.092 120.300 -0.275 0.000 2.373 93 Y HA 0.181 4.731 4.550 -0.000 0.000 0.293 93 Y C 1.875 177.493 175.900 -0.469 0.000 1.129 93 Y CA 1.289 59.143 58.100 -0.410 0.000 1.226 93 Y CB -0.549 37.656 38.460 -0.424 0.000 1.000 93 Y HN 0.621 nan 8.280 nan 0.000 0.549 94 D N -0.377 119.500 120.400 -0.872 0.000 2.339 94 D HA 0.122 4.762 4.640 -0.000 0.000 0.217 94 D C 1.804 177.897 176.300 -0.345 0.000 1.050 94 D CA 0.620 54.174 54.000 -0.743 0.000 0.856 94 D CB -0.094 40.110 40.800 -0.992 0.000 0.922 94 D HN 0.524 nan 8.370 nan 0.000 0.518 95 G N 1.079 109.696 108.800 -0.305 0.000 2.159 95 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.256 95 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.256 95 G C 0.567 175.373 174.900 -0.156 0.000 0.977 95 G CA 0.325 45.315 45.100 -0.183 0.000 0.652 95 G HN 0.506 nan 8.290 nan 0.000 0.531 96 N N 0.607 119.185 118.700 -0.203 0.000 2.365 96 N HA 0.155 4.895 4.740 -0.000 0.000 0.257 96 N C 0.539 175.971 175.510 -0.130 0.000 1.287 96 N CA 0.262 53.231 53.050 -0.136 0.000 0.882 96 N CB -0.676 37.747 38.487 -0.107 0.000 1.250 96 N HN 0.449 nan 8.380 nan 0.000 0.507 97 N N -0.306 118.311 118.700 -0.139 0.000 2.735 97 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 97 N C -0.569 174.882 175.510 -0.099 0.000 1.083 97 N CA 0.389 53.407 53.050 -0.054 0.000 0.703 97 N CB -0.681 37.818 38.487 0.018 0.000 1.005 97 N HN 0.392 nan 8.380 nan 0.000 0.550 98 A N 0.341 122.989 122.820 -0.285 0.000 2.531 98 A HA 0.493 4.813 4.320 -0.000 0.000 0.236 98 A C 1.000 178.549 177.584 -0.059 0.000 1.062 98 A CA 0.494 52.374 52.037 -0.261 0.000 0.760 98 A CB 0.321 18.958 19.000 -0.604 0.000 0.995 98 A HN 0.522 nan 8.150 nan 0.000 0.501 99 A N 2.143 125.040 122.820 0.127 0.000 2.498 99 A HA 0.474 4.794 4.320 -0.000 0.000 0.239 99 A C 0.099 177.935 177.584 0.420 0.000 1.068 99 A CA 0.061 52.288 52.037 0.316 0.000 0.766 99 A CB -0.169 19.064 19.000 0.389 0.000 1.003 99 A HN 0.741 nan 8.150 nan 0.000 0.497 100 I N 2.401 123.248 120.570 0.460 0.000 2.339 100 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 100 I C 0.400 176.815 176.117 0.497 0.000 0.994 100 I CA -0.054 61.540 61.300 0.491 0.000 1.191 100 I CB 1.179 39.409 38.000 0.383 0.000 1.343 100 I HN 0.695 nan 8.210 nan 0.000 0.458 101 R N 4.111 124.879 120.500 0.447 0.000 2.740 101 R HA 0.762 5.102 4.340 -0.000 0.000 0.282 101 R C -1.150 175.361 176.300 0.352 0.000 0.969 101 R CA -0.805 55.568 56.100 0.456 0.000 0.918 101 R CB 2.451 32.954 30.300 0.339 0.000 1.175 101 R HN 0.519 nan 8.270 nan 0.000 0.464 102 S N 0.281 116.229 115.700 0.412 0.000 2.540 102 S HA 0.482 4.952 4.470 -0.000 0.000 0.275 102 S C -1.089 173.736 174.600 0.375 0.000 1.123 102 S CA -0.819 57.587 58.200 0.342 0.000 0.907 102 S CB 2.237 65.696 63.200 0.432 0.000 1.081 102 S HN 0.486 nan 8.310 nan 0.000 0.476 103 S N 1.466 117.304 115.700 0.231 0.000 2.503 103 S HA 0.788 5.258 4.470 -0.000 0.000 0.301 103 S C -0.069 174.689 174.600 0.264 0.000 1.087 103 S CA -0.788 57.569 58.200 0.261 0.000 1.042 103 S CB 1.541 64.820 63.200 0.132 0.000 1.043 103 S HN 0.747 nan 8.310 nan 0.000 0.489 104 V N -0.155 119.918 119.914 0.265 0.000 3.166 104 V HA 0.659 4.779 4.120 -0.000 0.000 0.317 104 V C 0.033 176.240 176.094 0.188 0.000 1.136 104 V CA -0.760 61.628 62.300 0.146 0.000 1.035 104 V CB 0.720 32.476 31.823 -0.111 0.000 1.110 104 V HN 0.995 nan 8.190 nan 0.000 0.450 105 H N -1.348 117.846 119.070 0.207 0.000 2.791 105 H HA -0.215 4.341 4.556 0.000 0.000 0.302 105 H C -0.459 175.032 175.328 0.271 0.000 1.198 105 H CA 1.198 57.363 56.048 0.195 0.000 1.145 105 H CB -1.674 28.046 29.762 -0.069 0.000 1.385 105 H HN 0.935 nan 8.280 nan 0.000 0.409 106 Y N 1.377 121.813 120.300 0.225 0.000 2.537 106 Y HA 0.310 4.860 4.550 0.001 0.000 0.339 106 Y C 1.116 177.098 175.900 0.137 0.000 1.066 106 Y CA 1.176 59.350 58.100 0.123 0.000 1.357 106 Y CB 0.476 38.934 38.460 -0.004 0.000 1.175 106 Y HN 0.510 nan 8.280 nan 0.000 0.525 107 S N 3.645 119.089 115.700 -0.427 0.000 3.307 107 S HA -0.262 4.208 4.470 -0.000 0.000 0.634 107 S C -0.838 173.809 174.600 0.079 0.000 2.711 107 S CA 0.835 58.859 58.200 -0.294 0.000 2.940 107 S CB -0.632 62.240 63.200 -0.547 0.000 0.331 107 S HN 0.888 nan 8.310 nan 0.000 1.766 108 Q N 0.014 119.852 119.800 0.063 0.000 2.337 108 Q HA 0.509 4.849 4.340 -0.000 0.000 0.270 108 Q C 0.577 176.654 176.000 0.129 0.000 1.043 108 Q CA -0.055 55.782 55.803 0.057 0.000 0.794 108 Q CB 1.624 30.341 28.738 -0.035 0.000 1.281 108 Q HN 1.742 nan 8.270 nan 0.000 0.446 109 G N 2.018 110.902 108.800 0.140 0.000 2.341 109 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.292 109 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.292 109 G C -0.588 174.449 174.900 0.227 0.000 1.021 109 G CA 0.515 45.711 45.100 0.160 0.000 0.905 109 G HN 0.607 nan 8.290 nan 0.000 0.508 110 Y N 0.958 121.349 120.300 0.150 0.000 2.404 110 Y HA 0.414 4.964 4.550 -0.000 0.000 0.344 110 Y C 0.704 176.690 175.900 0.142 0.000 0.995 110 Y CA -1.186 57.019 58.100 0.174 0.000 1.201 110 Y CB 0.568 39.189 38.460 0.268 0.000 1.151 110 Y HN 0.135 nan 8.280 nan 0.000 0.517 111 N N 5.614 124.101 118.700 -0.355 0.000 2.623 111 N HA 0.037 4.777 4.740 -0.000 0.000 0.263 111 N C -0.789 174.372 175.510 -0.582 0.000 1.218 111 N CA 0.173 53.067 53.050 -0.260 0.000 0.949 111 N CB -0.473 38.092 38.487 0.130 0.000 1.270 111 N HN 0.617 nan 8.380 nan 0.000 0.507 112 N N -0.167 118.142 118.700 -0.652 0.000 3.106 112 N HA 0.671 5.411 4.740 -0.000 0.000 0.253 112 N C -1.837 173.681 175.510 0.014 0.000 1.506 112 N CA -0.484 52.322 53.050 -0.407 0.000 0.876 112 N CB 1.647 39.922 38.487 -0.354 0.000 1.452 112 N HN 0.051 nan 8.380 nan 0.000 0.542 113 A N 0.119 123.003 122.820 0.107 0.000 2.594 113 A HA 0.809 5.129 4.320 -0.000 0.000 0.295 113 A C -1.770 175.918 177.584 0.173 0.000 1.071 113 A CA -0.523 51.529 52.037 0.025 0.000 0.685 113 A CB 0.752 19.708 19.000 -0.074 0.000 1.285 113 A HN 0.683 nan 8.150 nan 0.000 0.405 114 F N -1.926 117.926 119.950 -0.164 0.000 2.773 114 F HA 0.703 5.230 4.527 -0.000 0.000 0.314 114 F C -1.303 174.480 175.800 -0.028 0.000 1.160 114 F CA -1.339 56.639 58.000 -0.035 0.000 0.920 114 F CB 1.043 40.010 39.000 -0.056 0.000 1.323 114 F HN 0.812 nan 8.300 nan 0.000 0.457 115 W N 4.702 126.039 121.300 0.062 0.000 2.314 115 W HA 0.315 4.976 4.660 0.001 0.000 0.310 115 W C -0.550 175.984 176.519 0.026 0.000 1.075 115 W CA -0.686 56.635 57.345 -0.041 0.000 1.253 115 W CB 1.685 31.141 29.460 -0.006 0.000 1.238 115 W HN 0.825 nan 8.180 nan 0.000 0.440 116 N N 4.141 122.516 118.700 -0.543 0.000 2.276 116 N HA 0.129 4.869 4.740 -0.000 0.000 0.212 116 N C 1.109 176.215 175.510 -0.674 0.000 1.127 116 N CA 0.500 53.315 53.050 -0.391 0.000 0.834 116 N CB 0.242 38.638 38.487 -0.152 0.000 1.014 116 N HN 0.784 nan 8.380 nan 0.000 0.491 117 G N -1.261 106.740 108.800 -1.333 0.000 2.234 117 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.235 117 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.235 117 G C 0.804 175.276 174.900 -0.714 0.000 0.997 117 G CA 0.409 45.097 45.100 -0.687 0.000 0.623 117 G HN 0.454 nan 8.290 nan 0.000 0.514 118 S N -0.188 114.843 115.700 -1.116 0.000 2.691 118 S HA 0.406 4.876 4.470 -0.000 0.000 0.258 118 S C 0.289 174.439 174.600 -0.751 0.000 1.078 118 S CA 0.879 58.699 58.200 -0.633 0.000 1.000 118 S CB 0.990 63.993 63.200 -0.329 0.000 0.942 118 S HN 1.111 nan 8.310 nan 0.000 0.521 119 E N 0.055 119.605 120.200 -1.084 0.000 2.447 119 E HA 0.549 4.899 4.350 -0.000 0.000 0.279 119 E C -1.495 174.888 176.600 -0.361 0.000 1.053 119 E CA -0.954 55.172 56.400 -0.456 0.000 0.840 119 E CB 0.726 30.279 29.700 -0.244 0.000 1.409 119 E HN -0.028 nan 8.360 nan 0.000 0.461 120 M N 1.064 120.644 119.600 -0.033 0.000 2.409 120 M HA 0.540 5.020 4.480 -0.000 0.000 0.329 120 M C -1.028 175.003 176.300 -0.449 0.000 1.180 120 M CA -0.985 54.227 55.300 -0.148 0.000 1.053 120 M CB 1.933 34.574 32.600 0.069 0.000 1.586 120 M HN 0.387 nan 8.290 nan 0.000 0.461 121 V N 2.199 121.560 119.914 -0.921 0.000 2.760 121 V HA 0.482 4.602 4.120 -0.000 0.000 0.309 121 V C -1.651 173.803 176.094 -1.068 0.000 1.077 121 V CA -0.801 60.875 62.300 -1.041 0.000 0.910 121 V CB 1.960 32.693 31.823 -1.816 0.000 1.008 121 V HN 0.673 nan 8.190 nan 0.000 0.424 122 Y N 1.598 121.758 120.300 -0.233 0.000 2.373 122 Y HA 0.726 5.276 4.550 -0.000 0.000 0.336 122 Y C 0.760 176.742 175.900 0.136 0.000 0.979 122 Y CA -0.483 57.596 58.100 -0.036 0.000 1.080 122 Y CB 2.267 40.717 38.460 -0.017 0.000 1.190 122 Y HN 0.779 nan 8.280 nan 0.000 0.446 123 G N 0.894 109.951 108.800 0.429 0.000 2.562 123 G HA2 0.159 4.119 3.960 -0.000 0.000 0.275 123 G HA3 0.159 4.119 3.960 -0.000 0.000 0.275 123 G C 0.027 175.120 174.900 0.322 0.000 1.196 123 G CA -0.468 44.951 45.100 0.531 0.000 0.908 123 G HN 0.674 nan 8.290 nan 0.000 0.524 124 D N -0.385 120.210 120.400 0.326 0.000 2.354 124 D HA 0.229 4.869 4.640 -0.000 0.000 0.209 124 D C 1.615 178.048 176.300 0.223 0.000 1.015 124 D CA 1.214 55.370 54.000 0.260 0.000 0.867 124 D CB 0.284 41.292 40.800 0.347 0.000 0.933 124 D HN 0.906 nan 8.370 nan 0.000 0.520 125 G N 2.048 110.978 108.800 0.217 0.000 2.829 125 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.628 125 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.628 125 G C 0.068 175.085 174.900 0.195 0.000 1.412 125 G CA 0.054 45.283 45.100 0.216 0.000 0.864 125 G HN 0.195 nan 8.290 nan 0.000 0.544 126 D N -0.889 119.618 120.400 0.178 0.000 2.349 126 D HA 0.409 5.049 4.640 -0.000 0.000 0.214 126 D C 1.858 178.217 176.300 0.098 0.000 1.063 126 D CA 1.137 55.210 54.000 0.122 0.000 0.847 126 D CB 0.001 40.859 40.800 0.097 0.000 0.933 126 D HN 2.180 nan 8.370 nan 0.000 0.513 127 G N 0.018 108.888 108.800 0.116 0.000 2.199 127 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.254 127 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.254 127 G C 0.954 175.877 174.900 0.038 0.000 0.982 127 G CA 0.518 45.668 45.100 0.083 0.000 0.632 127 G HN 0.441 nan 8.290 nan 0.000 0.529 128 Q N -1.411 118.400 119.800 0.020 0.000 2.548 128 Q HA 0.111 4.451 4.340 -0.000 0.000 0.230 128 Q C 2.454 178.373 176.000 -0.134 0.000 0.899 128 Q CA 1.061 56.837 55.803 -0.045 0.000 0.936 128 Q CB 0.436 29.153 28.738 -0.035 0.000 1.114 128 Q HN 0.465 nan 8.270 nan 0.000 0.606 129 T N -0.035 114.455 114.554 -0.107 0.000 3.009 129 T HA 0.142 4.492 4.350 -0.000 0.000 0.258 129 T C -0.242 174.194 174.700 -0.439 0.000 1.063 129 T CA 0.776 62.706 62.100 -0.283 0.000 1.139 129 T CB 0.219 69.040 68.868 -0.078 0.000 0.890 129 T HN -0.034 nan 8.240 nan 0.000 0.471 130 F N -0.194 119.757 119.950 0.002 0.000 2.668 130 F HA 0.535 5.062 4.527 -0.000 0.000 0.309 130 F C -0.616 175.218 175.800 0.057 0.000 1.117 130 F CA -1.887 56.149 58.000 0.059 0.000 0.951 130 F CB 1.501 40.562 39.000 0.101 0.000 1.323 130 F HN -0.087 nan 8.300 nan 0.000 0.451 131 I N -0.709 120.057 120.570 0.328 0.000 3.205 131 I HA 0.709 4.878 4.170 -0.000 0.000 0.310 131 I C -2.684 173.563 176.117 0.215 0.000 1.089 131 I CA -2.971 58.460 61.300 0.218 0.000 1.023 131 I CB 1.462 39.551 38.000 0.148 0.000 1.269 131 I HN 0.196 nan 8.210 nan 0.000 0.512 132 P HA 0.044 nan 4.420 nan 0.000 0.260 132 P C 0.366 177.720 177.300 0.089 0.000 1.185 132 P CA 0.220 63.385 63.100 0.110 0.000 0.763 132 P CB 0.395 32.127 31.700 0.054 0.000 0.776 133 L N 3.171 124.450 121.223 0.093 0.000 2.191 133 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 133 L C 2.119 179.029 176.870 0.066 0.000 1.103 133 L CA 2.003 56.898 54.840 0.092 0.000 0.769 133 L CB -1.030 41.063 42.059 0.056 0.000 0.908 133 L HN 0.373 nan 8.230 nan 0.000 0.438 134 S N -1.305 114.327 115.700 -0.113 0.000 2.603 134 S HA 0.009 4.479 4.470 -0.000 0.000 0.229 134 S C 1.904 176.481 174.600 -0.039 0.000 0.972 134 S CA 0.412 58.399 58.200 -0.356 0.000 0.935 134 S CB -0.609 62.109 63.200 -0.803 0.000 0.769 134 S HN 0.388 nan 8.310 nan 0.000 0.536 135 G N 0.986 109.806 108.800 0.033 0.000 2.744 135 G HA2 0.358 4.317 3.960 -0.000 0.000 0.211 135 G HA3 0.358 4.317 3.960 -0.000 0.000 0.211 135 G C 0.517 175.499 174.900 0.136 0.000 1.143 135 G CA 0.105 45.277 45.100 0.121 0.000 0.788 135 G HN 0.666 nan 8.290 nan 0.000 0.534 136 G N -0.038 108.792 108.800 0.050 0.000 2.347 136 G HA2 0.423 4.383 3.960 -0.000 0.000 0.314 136 G HA3 0.423 4.383 3.960 -0.000 0.000 0.314 136 G C 0.702 175.465 174.900 -0.227 0.000 1.126 136 G CA -0.686 44.380 45.100 -0.056 0.000 0.929 136 G HN 0.131 nan 8.290 nan 0.000 0.441 137 I N 1.917 122.151 120.570 -0.559 0.000 2.361 137 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 137 I C 2.166 178.114 176.117 -0.282 0.000 1.133 137 I CA 1.724 62.578 61.300 -0.744 0.000 1.413 137 I CB 0.187 37.574 38.000 -1.023 0.000 1.073 137 I HN 0.604 nan 8.210 nan 0.000 0.424 138 D N 0.255 120.547 120.400 -0.179 0.000 2.178 138 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 138 D C 2.037 178.355 176.300 0.030 0.000 0.974 138 D CA 1.123 55.082 54.000 -0.069 0.000 0.841 138 D CB -0.885 39.876 40.800 -0.066 0.000 0.953 138 D HN 0.285 nan 8.370 nan 0.000 0.478 139 V N 0.579 120.510 119.914 0.028 0.000 2.307 139 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 139 V C 2.775 179.005 176.094 0.227 0.000 1.045 139 V CA 1.191 63.556 62.300 0.110 0.000 1.024 139 V CB -0.368 31.521 31.823 0.111 0.000 0.651 139 V HN 0.137 nan 8.190 nan 0.000 0.449 140 V N 0.361 120.388 119.914 0.188 0.000 2.343 140 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 140 V C 2.651 178.886 176.094 0.234 0.000 1.051 140 V CA 2.078 64.544 62.300 0.277 0.000 1.036 140 V CB -0.995 30.951 31.823 0.204 0.000 0.654 140 V HN 0.559 nan 8.190 nan 0.000 0.451 141 A N -0.861 122.046 122.820 0.145 0.000 2.014 141 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 141 A C 2.046 179.723 177.584 0.155 0.000 1.163 141 A CA 1.752 53.870 52.037 0.136 0.000 0.652 141 A CB -0.778 18.246 19.000 0.041 0.000 0.808 141 A HN 0.787 nan 8.150 nan 0.000 0.449 142 H N -0.105 119.002 119.070 0.062 0.000 2.321 142 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 142 H C 1.928 177.252 175.328 -0.008 0.000 1.087 142 H CA 1.846 57.906 56.048 0.019 0.000 1.319 142 H CB 0.112 29.902 29.762 0.046 0.000 1.379 142 H HN 0.349 nan 8.280 nan 0.000 0.501 143 E N 0.530 120.925 120.200 0.324 0.000 2.058 143 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 143 E C 2.361 179.016 176.600 0.092 0.000 0.997 143 E CA 0.792 57.379 56.400 0.311 0.000 0.801 143 E CB -0.641 29.223 29.700 0.274 0.000 0.746 143 E HN 0.408 nan 8.360 nan 0.000 0.450 144 L N 1.214 122.477 121.223 0.066 0.000 2.131 144 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 144 L C 2.115 178.864 176.870 -0.203 0.000 1.092 144 L CA 1.745 56.542 54.840 -0.072 0.000 0.759 144 L CB -0.864 41.253 42.059 0.097 0.000 0.903 144 L HN 0.062 nan 8.230 nan 0.000 0.435 145 T N -1.742 112.749 114.554 -0.104 0.000 2.915 145 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 145 T C 1.716 176.265 174.700 -0.253 0.000 1.071 145 T CA 1.083 63.096 62.100 -0.145 0.000 1.132 145 T CB -0.358 68.499 68.868 -0.018 0.000 0.878 145 T HN 0.403 nan 8.240 nan 0.000 0.479 146 H N 1.071 119.973 119.070 -0.280 0.000 2.421 146 H HA 0.086 4.642 4.556 0.000 0.000 0.298 146 H C 2.535 177.512 175.328 -0.585 0.000 1.087 146 H CA 1.249 57.119 56.048 -0.296 0.000 1.330 146 H CB -0.511 29.161 29.762 -0.151 0.000 1.388 146 H HN 0.407 nan 8.280 nan 0.000 0.526 147 A N 0.466 122.688 122.820 -0.996 0.000 1.877 147 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 147 A C 2.858 180.229 177.584 -0.355 0.000 1.186 147 A CA 1.601 52.866 52.037 -1.286 0.000 0.620 147 A CB -0.864 16.976 19.000 -1.934 0.000 0.822 147 A HN 0.218 nan 8.150 nan 0.000 0.443 148 V N -0.199 119.519 119.914 -0.326 0.000 2.287 148 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 148 V C 2.752 178.793 176.094 -0.090 0.000 1.053 148 V CA 2.574 64.752 62.300 -0.203 0.000 1.027 148 V CB -1.331 30.253 31.823 -0.399 0.000 0.646 148 V HN 0.612 nan 8.190 nan 0.000 0.447 149 T N -0.662 113.837 114.554 -0.093 0.000 2.746 149 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 149 T C 1.668 176.377 174.700 0.014 0.000 1.039 149 T CA 1.640 63.728 62.100 -0.020 0.000 1.142 149 T CB -0.431 68.464 68.868 0.044 0.000 0.866 149 T HN 0.452 nan 8.240 nan 0.000 0.444 150 D N 0.228 120.640 120.400 0.019 0.000 2.133 150 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 150 D C 1.464 177.693 176.300 -0.119 0.000 0.997 150 D CA 1.219 55.216 54.000 -0.005 0.000 0.840 150 D CB -0.277 40.553 40.800 0.050 0.000 0.947 150 D HN 0.480 nan 8.370 nan 0.000 0.452 151 Y N -0.260 120.045 120.300 0.009 0.000 2.544 151 Y HA 0.020 4.569 4.550 -0.000 0.000 0.286 151 Y C 2.079 177.964 175.900 -0.025 0.000 1.141 151 Y CA 0.926 59.039 58.100 0.021 0.000 1.299 151 Y CB 0.226 38.712 38.460 0.043 0.000 1.030 151 Y HN 0.069 nan 8.280 nan 0.000 0.543 152 T N -4.712 109.874 114.554 0.052 0.000 3.066 152 T HA 0.335 4.685 4.350 -0.000 0.000 0.176 152 T C 2.131 176.811 174.700 -0.034 0.000 0.826 152 T CA 0.373 62.463 62.100 -0.017 0.000 1.280 152 T CB -0.769 68.046 68.868 -0.088 0.000 2.214 152 T HN -0.092 nan 8.240 nan 0.000 0.399 153 A N 1.172 123.969 122.820 -0.038 0.000 1.902 153 A HA 0.384 4.704 4.320 -0.000 0.000 0.217 153 A C 2.189 179.775 177.584 0.003 0.000 1.181 153 A CA 1.920 53.948 52.037 -0.015 0.000 0.623 153 A CB -1.736 17.267 19.000 0.004 0.000 0.818 153 A HN 2.088 nan 8.150 nan 0.000 0.443 154 G N -1.381 107.425 108.800 0.010 0.000 2.198 154 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.257 154 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.257 154 G C 0.007 174.936 174.900 0.048 0.000 1.042 154 G CA 0.179 45.288 45.100 0.015 0.000 0.791 154 G HN 0.547 nan 8.290 nan 0.000 0.502 155 L N 0.741 122.009 121.223 0.075 0.000 2.660 155 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 155 L C 1.852 178.795 176.870 0.120 0.000 1.194 155 L CA 0.055 54.955 54.840 0.100 0.000 0.945 155 L CB 0.220 42.356 42.059 0.128 0.000 1.212 155 L HN 0.483 nan 8.230 nan 0.000 0.490 156 I N 1.404 122.033 120.570 0.099 0.000 2.813 156 I HA -0.090 4.080 4.170 -0.000 0.000 0.287 156 I C -0.035 176.179 176.117 0.162 0.000 1.196 156 I CA -0.175 61.194 61.300 0.115 0.000 1.421 156 I CB 0.346 38.393 38.000 0.078 0.000 1.365 156 I HN 0.459 nan 8.210 nan 0.000 0.591 157 Y N 5.934 126.254 120.300 0.032 0.000 2.971 157 Y HA 0.205 4.755 4.550 0.000 0.000 0.384 157 Y C 0.164 176.085 175.900 0.036 0.000 1.166 157 Y CA 0.092 58.211 58.100 0.031 0.000 1.973 157 Y CB -0.497 37.969 38.460 0.010 0.000 2.082 157 Y HN 0.713 nan 8.280 nan 0.000 0.420 158 Q N 0.309 120.100 119.800 -0.014 0.000 2.578 158 Q HA 0.340 4.679 4.340 -0.000 0.000 0.284 158 Q C -0.630 175.350 176.000 -0.033 0.000 0.960 158 Q CA -1.027 54.755 55.803 -0.035 0.000 0.809 158 Q CB 1.204 29.958 28.738 0.025 0.000 1.462 158 Q HN 0.314 nan 8.270 nan 0.000 0.392 159 N N 0.877 119.557 118.700 -0.033 0.000 1.202 159 N HA -0.295 4.445 4.740 -0.000 0.000 0.108 159 N C 0.570 176.054 175.510 -0.043 0.000 0.816 159 N CA 1.496 54.522 53.050 -0.039 0.000 0.848 159 N CB -0.874 37.587 38.487 -0.043 0.000 0.972 159 N HN 0.889 nan 8.380 nan 0.000 0.645 160 E N 0.550 120.699 120.200 -0.085 0.000 2.110 160 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 160 E C 1.792 178.491 176.600 0.165 0.000 0.988 160 E CA 1.717 58.065 56.400 -0.086 0.000 0.804 160 E CB -0.149 29.384 29.700 -0.279 0.000 0.745 160 E HN 0.484 nan 8.360 nan 0.000 0.458 161 S N 0.271 116.031 115.700 0.101 0.000 2.402 161 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 161 S C 2.029 176.696 174.600 0.111 0.000 1.021 161 S CA 0.857 59.134 58.200 0.130 0.000 0.974 161 S CB -0.232 63.025 63.200 0.094 0.000 0.800 161 S HN 0.427 nan 8.310 nan 0.000 0.484 162 G N 1.454 110.275 108.800 0.034 0.000 2.403 162 G HA2 0.058 4.018 3.960 -0.000 0.000 0.216 162 G HA3 0.058 4.018 3.960 -0.000 0.000 0.216 162 G C 1.533 176.380 174.900 -0.089 0.000 1.154 162 G CA 0.672 45.704 45.100 -0.112 0.000 0.784 162 G HN 0.580 nan 8.290 nan 0.000 0.538 163 A N 0.676 123.529 122.820 0.056 0.000 1.930 163 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 163 A C 2.357 180.056 177.584 0.191 0.000 1.175 163 A CA 1.071 53.198 52.037 0.149 0.000 0.627 163 A CB -0.307 18.921 19.000 0.380 0.000 0.815 163 A HN 0.357 nan 8.150 nan 0.000 0.443 164 I N 0.160 120.887 120.570 0.261 0.000 2.226 164 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 164 I C 2.490 178.709 176.117 0.169 0.000 1.100 164 I CA 1.364 62.785 61.300 0.202 0.000 1.374 164 I CB -0.391 37.744 38.000 0.225 0.000 1.057 164 I HN 0.392 nan 8.210 nan 0.000 0.413 165 N N 0.952 119.752 118.700 0.167 0.000 2.069 165 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 165 N C 1.767 177.398 175.510 0.201 0.000 1.031 165 N CA 1.671 54.845 53.050 0.207 0.000 0.852 165 N CB -0.070 38.578 38.487 0.268 0.000 1.018 165 N HN 0.249 nan 8.380 nan 0.000 0.423 166 E N 0.610 120.916 120.200 0.177 0.000 2.072 166 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 166 E C 1.918 178.585 176.600 0.112 0.000 0.985 166 E CA 0.937 57.440 56.400 0.172 0.000 0.801 166 E CB -0.543 29.185 29.700 0.047 0.000 0.750 166 E HN 0.467 nan 8.360 nan 0.000 0.452 167 A N 1.765 124.649 122.820 0.106 0.000 1.908 167 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 167 A C 2.221 179.845 177.584 0.068 0.000 1.181 167 A CA 1.178 53.266 52.037 0.084 0.000 0.627 167 A CB -0.545 18.491 19.000 0.060 0.000 0.818 167 A HN 0.149 nan 8.150 nan 0.000 0.445 168 I N 0.125 120.763 120.570 0.112 0.000 2.194 168 I HA -0.215 3.955 4.170 -0.000 0.000 0.246 168 I C 2.556 178.764 176.117 0.151 0.000 1.093 168 I CA 1.908 63.326 61.300 0.196 0.000 1.355 168 I CB -1.432 36.719 38.000 0.251 0.000 1.046 168 I HN 0.242 nan 8.210 nan 0.000 0.413 169 S N 0.282 115.914 115.700 -0.115 0.000 2.406 169 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 169 S C 1.548 176.092 174.600 -0.093 0.000 1.020 169 S CA 1.019 58.980 58.200 -0.399 0.000 0.965 169 S CB -0.094 62.223 63.200 -1.471 0.000 0.798 169 S HN 0.424 nan 8.310 nan 0.000 0.488 170 D N 1.410 121.861 120.400 0.085 0.000 2.123 170 D HA 0.038 4.678 4.640 -0.000 0.000 0.200 170 D C 1.841 178.176 176.300 0.058 0.000 0.976 170 D CA 0.667 54.780 54.000 0.188 0.000 0.831 170 D CB -0.298 40.614 40.800 0.186 0.000 0.974 170 D HN 0.343 nan 8.370 nan 0.000 0.469 171 I N 0.135 120.689 120.570 -0.027 0.000 2.099 171 I HA -0.289 3.881 4.170 -0.000 0.000 0.239 171 I C 2.111 178.035 176.117 -0.322 0.000 1.066 171 I CA 1.090 62.262 61.300 -0.214 0.000 1.324 171 I CB -0.311 37.444 38.000 -0.409 0.000 1.037 171 I HN -0.099 nan 8.210 nan 0.000 0.401 172 F N 0.823 120.753 119.950 -0.032 0.000 2.234 172 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 172 F C 2.509 178.220 175.800 -0.149 0.000 1.087 172 F CA 1.335 59.294 58.000 -0.068 0.000 1.340 172 F CB -1.087 37.947 39.000 0.056 0.000 1.031 172 F HN 0.018 nan 8.300 nan 0.000 0.500 173 G N -1.294 107.543 108.800 0.062 0.000 2.443 173 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 173 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 173 G C 1.737 176.585 174.900 -0.087 0.000 1.131 173 G CA 1.350 46.454 45.100 0.007 0.000 0.775 173 G HN 0.274 nan 8.290 nan 0.000 0.547 174 T N 1.149 115.644 114.554 -0.098 0.000 2.812 174 T HA 0.042 4.392 4.350 -0.000 0.000 0.264 174 T C 2.420 177.028 174.700 -0.153 0.000 1.042 174 T CA 0.511 62.524 62.100 -0.146 0.000 1.140 174 T CB -0.150 68.623 68.868 -0.159 0.000 0.870 174 T HN 0.146 nan 8.240 nan 0.000 0.445 175 L N 0.850 121.926 121.223 -0.244 0.000 2.131 175 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 175 L C 2.573 179.240 176.870 -0.337 0.000 1.092 175 L CA 0.797 55.480 54.840 -0.261 0.000 0.759 175 L CB -0.661 41.225 42.059 -0.289 0.000 0.903 175 L HN 0.159 nan 8.230 nan 0.000 0.435 176 V N -0.070 119.543 119.914 -0.503 0.000 2.358 176 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 176 V C 2.471 178.483 176.094 -0.136 0.000 1.047 176 V CA 1.964 63.984 62.300 -0.466 0.000 1.035 176 V CB -0.440 31.128 31.823 -0.426 0.000 0.658 176 V HN 0.508 nan 8.190 nan 0.000 0.452 177 E N -0.246 119.858 120.200 -0.161 0.000 2.118 177 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 177 E C 2.056 178.539 176.600 -0.195 0.000 0.992 177 E CA 1.655 57.936 56.400 -0.198 0.000 0.804 177 E CB -0.197 29.337 29.700 -0.276 0.000 0.741 177 E HN 0.589 nan 8.360 nan 0.000 0.458 178 F N -0.542 119.291 119.950 -0.194 0.000 2.186 178 F HA -0.129 4.398 4.527 0.000 0.000 0.299 178 F C 2.193 177.972 175.800 -0.035 0.000 1.090 178 F CA 1.287 59.199 58.000 -0.147 0.000 1.307 178 F CB -0.459 38.423 39.000 -0.196 0.000 1.019 178 F HN 0.161 nan 8.300 nan 0.000 0.489 179 Y N 0.614 120.950 120.300 0.061 0.000 2.165 179 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 179 Y C 2.205 178.127 175.900 0.037 0.000 1.155 179 Y CA 1.441 59.577 58.100 0.061 0.000 1.164 179 Y CB -0.525 37.984 38.460 0.082 0.000 0.978 179 Y HN -0.025 nan 8.280 nan 0.000 0.513 180 A N -0.320 122.525 122.820 0.042 0.000 2.178 180 A HA 0.029 4.349 4.320 -0.000 0.000 0.211 180 A C 1.103 178.645 177.584 -0.069 0.000 1.157 180 A CA 0.747 52.754 52.037 -0.050 0.000 0.780 180 A CB -0.563 18.478 19.000 0.068 0.000 0.828 180 A HN 0.643 nan 8.150 nan 0.000 0.476 181 N N -1.044 117.612 118.700 -0.074 0.000 2.754 181 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 181 N C -0.261 175.189 175.510 -0.100 0.000 1.093 181 N CA 0.873 53.869 53.050 -0.089 0.000 0.699 181 N CB -1.341 37.109 38.487 -0.062 0.000 1.016 181 N HN 0.386 nan 8.380 nan 0.000 0.552 182 K N 1.504 121.832 120.400 -0.121 0.000 2.333 182 K HA 0.142 4.462 4.320 -0.000 0.000 0.241 182 K C 0.039 176.545 176.600 -0.157 0.000 1.193 182 K CA -0.319 55.908 56.287 -0.100 0.000 1.142 182 K CB -0.628 31.829 32.500 -0.071 0.000 1.731 182 K HN 0.418 nan 8.250 nan 0.000 0.344 183 N N 1.719 120.329 118.700 -0.150 0.000 2.667 183 N HA -0.145 4.595 4.740 -0.000 0.000 0.263 183 N C -2.803 172.541 175.510 -0.277 0.000 1.038 183 N CA 0.188 53.140 53.050 -0.163 0.000 0.749 183 N CB -0.268 38.157 38.487 -0.103 0.000 0.892 183 N HN 0.328 nan 8.380 nan 0.000 0.546 184 P HA 0.328 nan 4.420 nan 0.000 0.277 184 P C -0.560 176.299 177.300 -0.735 0.000 1.240 184 P CA -0.035 62.545 63.100 -0.868 0.000 0.798 184 P CB 0.939 31.606 31.700 -1.722 0.000 0.979 185 D N -1.021 118.971 120.400 -0.681 0.000 2.779 185 D HA 0.295 4.935 4.640 -0.000 0.000 0.331 185 D C -1.180 175.009 176.300 -0.186 0.000 1.331 185 D CA -0.634 53.223 54.000 -0.239 0.000 0.866 185 D CB -0.009 40.761 40.800 -0.049 0.000 1.409 185 D HN 0.230 nan 8.370 nan 0.000 0.486 186 W N 0.252 121.636 121.300 0.139 0.000 3.015 186 W HA 0.320 4.980 4.660 -0.000 0.000 0.429 186 W C -0.201 176.357 176.519 0.064 0.000 0.976 186 W CA -0.402 57.036 57.345 0.155 0.000 2.086 186 W CB 0.598 30.179 29.460 0.203 0.000 1.125 186 W HN 0.059 nan 8.180 nan 0.000 0.721 187 E N 0.785 121.088 120.200 0.171 0.000 2.222 187 E HA 0.383 4.733 4.350 -0.000 0.000 0.267 187 E C -0.239 176.395 176.600 0.057 0.000 0.963 187 E CA -0.869 55.605 56.400 0.123 0.000 0.837 187 E CB 2.398 32.160 29.700 0.103 0.000 1.183 187 E HN -0.194 nan 8.360 nan 0.000 0.403 188 I N 0.821 121.412 120.570 0.034 0.000 2.330 188 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 188 I C 1.129 177.215 176.117 -0.053 0.000 1.001 188 I CA -0.068 61.227 61.300 -0.007 0.000 1.193 188 I CB 0.259 38.260 38.000 0.002 0.000 1.345 188 I HN 0.849 nan 8.210 nan 0.000 0.461 189 G N 5.474 114.263 108.800 -0.019 0.000 2.143 189 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.249 189 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.249 189 G C 1.006 175.942 174.900 0.061 0.000 0.981 189 G CA 0.484 45.601 45.100 0.029 0.000 0.665 189 G HN 0.730 nan 8.290 nan 0.000 0.528 190 E N 0.811 121.029 120.200 0.030 0.000 2.160 190 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 190 E C 1.301 177.946 176.600 0.075 0.000 0.991 190 E CA 1.725 58.160 56.400 0.060 0.000 0.810 190 E CB -0.417 29.307 29.700 0.039 0.000 0.742 190 E HN 0.417 nan 8.360 nan 0.000 0.466 191 D N 0.679 121.112 120.400 0.056 0.000 2.317 191 D HA -0.050 4.590 4.640 -0.000 0.000 0.211 191 D C 1.800 178.158 176.300 0.098 0.000 0.966 191 D CA 1.469 55.502 54.000 0.055 0.000 0.876 191 D CB 0.492 41.306 40.800 0.022 0.000 0.927 191 D HN 0.355 nan 8.370 nan 0.000 0.519 192 V N -3.004 117.011 119.914 0.168 0.000 3.432 192 V HA 0.251 4.371 4.120 -0.000 0.000 0.298 192 V C 0.060 176.338 176.094 0.307 0.000 1.464 192 V CA -0.691 61.755 62.300 0.242 0.000 1.046 192 V CB -0.697 31.304 31.823 0.296 0.000 0.887 192 V HN -0.118 nan 8.190 nan 0.000 0.441 193 Y N 3.611 123.905 120.300 -0.009 0.000 2.313 193 Y HA 0.478 5.028 4.550 -0.000 0.000 0.332 193 Y C 1.213 176.961 175.900 -0.254 0.000 1.071 193 Y CA 0.116 58.013 58.100 -0.337 0.000 1.169 193 Y CB 0.834 39.102 38.460 -0.320 0.000 1.192 193 Y HN 0.604 nan 8.280 nan 0.000 0.487 194 T N 5.002 119.069 114.554 -0.812 0.000 3.044 194 T HA -0.139 4.211 4.350 -0.000 0.000 0.450 194 T C -1.996 172.539 174.700 -0.274 0.000 0.774 194 T CA 0.120 61.865 62.100 -0.593 0.000 2.290 194 T CB -1.234 67.183 68.868 -0.750 0.000 1.648 194 T HN 0.634 nan 8.240 nan 0.000 0.569 195 P HA -0.084 nan 4.420 nan 0.000 0.217 195 P C 1.951 179.209 177.300 -0.069 0.000 1.148 195 P CA 1.630 64.686 63.100 -0.074 0.000 0.828 195 P CB -0.510 31.172 31.700 -0.031 0.000 0.783 196 G N -0.433 108.311 108.800 -0.094 0.000 2.402 196 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 196 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 196 G C 0.648 175.506 174.900 -0.069 0.000 1.162 196 G CA 0.260 45.315 45.100 -0.074 0.000 0.777 196 G HN 0.263 nan 8.290 nan 0.000 0.539 197 I N 1.890 122.401 120.570 -0.098 0.000 2.321 197 I HA 0.246 4.415 4.170 -0.000 0.000 0.291 197 I C -0.170 175.922 176.117 -0.042 0.000 0.998 197 I CA -0.467 60.791 61.300 -0.070 0.000 1.227 197 I CB 1.924 39.868 38.000 -0.092 0.000 1.368 197 I HN -0.063 nan 8.210 nan 0.000 0.466 198 S N 3.893 119.583 115.700 -0.016 0.000 2.632 198 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 198 S C 1.174 175.788 174.600 0.024 0.000 1.260 198 S CA 0.006 58.208 58.200 0.003 0.000 1.010 198 S CB 1.475 64.677 63.200 0.004 0.000 0.965 198 S HN 1.085 nan 8.310 nan 0.000 0.534 199 G N 1.011 109.835 108.800 0.040 0.000 2.268 199 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.240 199 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.240 199 G C -0.120 174.848 174.900 0.113 0.000 1.010 199 G CA 0.303 45.441 45.100 0.062 0.000 0.618 199 G HN 0.886 nan 8.290 nan 0.000 0.516 200 D N 0.665 121.144 120.400 0.131 0.000 2.506 200 D HA 0.764 5.404 4.640 -0.000 0.000 0.272 200 D C 0.593 177.016 176.300 0.204 0.000 1.214 200 D CA 0.335 54.472 54.000 0.228 0.000 1.067 200 D CB 1.204 42.135 40.800 0.218 0.000 1.117 200 D HN 1.221 nan 8.370 nan 0.000 0.578 201 S N -1.952 113.823 115.700 0.126 0.000 2.683 201 S HA 0.269 4.739 4.470 -0.000 0.000 0.269 201 S C 0.138 174.335 174.600 -0.671 0.000 1.165 201 S CA -0.737 57.411 58.200 -0.087 0.000 0.840 201 S CB 0.660 63.857 63.200 -0.006 0.000 1.169 201 S HN 0.323 nan 8.310 nan 0.000 0.490 202 L N 0.642 121.404 121.223 -0.768 0.000 2.127 202 L HA 0.511 4.851 4.340 -0.000 0.000 0.203 202 L C 0.844 177.341 176.870 -0.622 0.000 1.080 202 L CA 1.407 55.687 54.840 -0.933 0.000 0.768 202 L CB -0.406 41.270 42.059 -0.638 0.000 0.924 202 L HN 0.718 nan 8.230 nan 0.000 0.444 203 R N -1.818 118.498 120.500 -0.307 0.000 2.774 203 R HA 0.477 4.817 4.340 -0.000 0.000 0.272 203 R C -1.231 175.171 176.300 0.169 0.000 1.000 203 R CA -0.519 55.579 56.100 -0.004 0.000 0.906 203 R CB 1.960 32.283 30.300 0.039 0.000 1.227 203 R HN -0.030 nan 8.270 nan 0.000 0.468 204 S N 1.411 117.281 115.700 0.284 0.000 2.519 204 S HA 0.310 4.780 4.470 -0.000 0.000 0.309 204 S C 0.669 175.321 174.600 0.086 0.000 1.100 204 S CA -0.622 57.694 58.200 0.193 0.000 1.059 204 S CB 1.198 64.471 63.200 0.122 0.000 1.008 204 S HN 0.651 nan 8.310 nan 0.000 0.478 205 M N 3.113 122.772 119.600 0.098 0.000 2.334 205 M HA 0.006 4.486 4.480 -0.000 0.000 0.266 205 M C 2.252 178.429 176.300 -0.205 0.000 1.082 205 M CA 0.972 56.305 55.300 0.055 0.000 1.141 205 M CB -0.326 32.431 32.600 0.262 0.000 1.380 205 M HN 0.797 nan 8.290 nan 0.000 0.440 206 S N -0.690 114.789 115.700 -0.368 0.000 2.406 206 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 206 S C 0.658 174.845 174.600 -0.688 0.000 1.020 206 S CA 0.969 58.518 58.200 -1.085 0.000 0.965 206 S CB -0.039 62.557 63.200 -1.007 0.000 0.798 206 S HN 0.400 nan 8.310 nan 0.000 0.488 207 D N 1.050 121.243 120.400 -0.345 0.000 2.472 207 D HA 0.394 5.034 4.640 -0.000 0.000 0.248 207 D C -2.468 173.752 176.300 -0.134 0.000 1.271 207 D CA -2.084 51.777 54.000 -0.230 0.000 0.888 207 D CB 1.452 42.122 40.800 -0.216 0.000 1.337 207 D HN -0.068 nan 8.370 nan 0.000 0.526 208 P HA -0.099 nan 4.420 nan 0.000 0.218 208 P C 1.190 178.502 177.300 0.020 0.000 1.148 208 P CA 0.982 64.095 63.100 0.021 0.000 0.822 208 P CB 0.241 31.975 31.700 0.056 0.000 0.784 209 A N 0.076 122.895 122.820 -0.002 0.000 2.172 209 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 209 A C 2.233 179.771 177.584 -0.078 0.000 1.154 209 A CA 1.248 53.288 52.037 0.006 0.000 0.701 209 A CB -1.169 17.854 19.000 0.037 0.000 0.789 209 A HN 0.179 nan 8.150 nan 0.000 0.465 210 K N -1.290 118.983 120.400 -0.211 0.000 2.211 210 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 210 K C 0.277 176.553 176.600 -0.540 0.000 1.047 210 K CA 1.516 57.545 56.287 -0.429 0.000 0.935 210 K CB -0.211 31.916 32.500 -0.621 0.000 0.728 210 K HN 0.540 nan 8.250 nan 0.000 0.452 211 Y N -0.642 119.664 120.300 0.010 0.000 2.660 211 Y HA 0.310 4.860 4.550 0.000 0.000 0.254 211 Y C 0.978 176.888 175.900 0.016 0.000 1.176 211 Y CA -0.243 57.864 58.100 0.012 0.000 1.195 211 Y CB 0.993 39.454 38.460 0.002 0.000 1.190 211 Y HN 0.263 nan 8.280 nan 0.000 0.535 212 G N -0.054 108.808 108.800 0.105 0.000 2.143 212 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 212 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 212 G C -0.257 174.698 174.900 0.091 0.000 0.981 212 G CA 0.086 45.238 45.100 0.087 0.000 0.665 212 G HN 0.269 nan 8.290 nan 0.000 0.528 213 D N 1.256 121.722 120.400 0.110 0.000 2.253 213 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 213 D C -1.942 174.431 176.300 0.121 0.000 1.049 213 D CA -1.183 52.883 54.000 0.110 0.000 0.929 213 D CB 1.403 42.278 40.800 0.125 0.000 1.176 213 D HN 0.128 nan 8.370 nan 0.000 0.437 214 P HA 0.077 nan 4.420 nan 0.000 0.269 214 P C -0.138 177.279 177.300 0.196 0.000 1.215 214 P CA -0.092 63.110 63.100 0.170 0.000 0.780 214 P CB 0.656 32.462 31.700 0.177 0.000 0.898 215 D N -1.353 119.211 120.400 0.273 0.000 2.563 215 D HA 0.107 4.747 4.640 -0.000 0.000 0.237 215 D C -0.036 176.583 176.300 0.531 0.000 1.282 215 D CA 0.069 54.271 54.000 0.337 0.000 0.816 215 D CB -0.288 40.720 40.800 0.346 0.000 1.066 215 D HN 0.400 nan 8.370 nan 0.000 0.501 216 H N -0.777 118.461 119.070 0.281 0.000 3.079 216 H HA 0.074 4.630 4.556 -0.000 0.000 0.356 216 H C -0.863 174.580 175.328 0.191 0.000 1.221 216 H CA -0.557 55.606 56.048 0.192 0.000 1.185 216 H CB 1.288 30.974 29.762 -0.127 0.000 1.882 216 H HN -0.163 nan 8.280 nan 0.000 0.543 217 Y N 2.987 123.117 120.300 -0.284 0.000 2.333 217 Y HA -0.234 4.316 4.550 -0.000 0.000 0.290 217 Y C 2.439 178.399 175.900 0.101 0.000 1.144 217 Y CA 2.395 60.485 58.100 -0.017 0.000 1.228 217 Y CB 0.155 38.586 38.460 -0.049 0.000 0.985 217 Y HN 0.571 nan 8.280 nan 0.000 0.542 218 S N -0.881 115.027 115.700 0.346 0.000 2.474 218 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 218 S C 1.392 176.025 174.600 0.054 0.000 0.997 218 S CA 0.950 59.258 58.200 0.181 0.000 0.949 218 S CB -0.335 62.980 63.200 0.193 0.000 0.766 218 S HN 0.496 nan 8.310 nan 0.000 0.517 219 K N 1.390 121.847 120.400 0.094 0.000 2.399 219 K HA 0.173 4.493 4.320 -0.000 0.000 0.204 219 K C 0.291 176.920 176.600 0.047 0.000 1.023 219 K CA -0.401 55.928 56.287 0.069 0.000 1.127 219 K CB 0.360 32.932 32.500 0.122 0.000 0.856 219 K HN 0.556 nan 8.250 nan 0.000 0.514 220 R N 0.429 120.898 120.500 -0.053 0.000 2.734 220 R HA -0.005 4.335 4.340 -0.000 0.000 0.266 220 R C -0.476 175.830 176.300 0.010 0.000 1.044 220 R CA -0.369 55.700 56.100 -0.051 0.000 1.128 220 R CB 0.078 30.210 30.300 -0.281 0.000 1.010 220 R HN -0.047 nan 8.270 nan 0.000 0.461 221 Y N 1.616 121.885 120.300 -0.052 0.000 2.319 221 Y HA 0.121 4.671 4.550 -0.000 0.000 0.328 221 Y C 0.712 176.571 175.900 -0.068 0.000 1.133 221 Y CA 0.370 58.447 58.100 -0.038 0.000 1.265 221 Y CB 1.436 39.896 38.460 -0.000 0.000 1.218 221 Y HN 0.864 nan 8.280 nan 0.000 0.508 222 T N 1.681 115.755 114.554 -0.799 0.000 3.111 222 T HA 0.403 4.753 4.350 -0.000 0.000 0.284 222 T C 0.691 174.998 174.700 -0.655 0.000 0.983 222 T CA 0.152 61.911 62.100 -0.568 0.000 0.900 222 T CB -0.540 68.132 68.868 -0.327 0.000 1.132 222 T HN 0.758 nan 8.240 nan 0.000 0.531 223 G N 1.500 109.562 108.800 -1.231 0.000 2.546 223 G HA2 0.414 4.374 3.960 -0.000 0.000 0.239 223 G HA3 0.414 4.374 3.960 -0.000 0.000 0.239 223 G C 0.937 175.731 174.900 -0.176 0.000 1.476 223 G CA 0.433 45.176 45.100 -0.595 0.000 1.064 223 G HN 0.453 nan 8.290 nan 0.000 0.561 224 T N -3.077 111.533 114.554 0.093 0.000 3.004 224 T HA 0.263 4.613 4.350 -0.000 0.000 0.266 224 T C 0.899 175.713 174.700 0.190 0.000 0.986 224 T CA -0.009 62.165 62.100 0.123 0.000 0.902 224 T CB 0.051 68.954 68.868 0.057 0.000 1.118 224 T HN 0.389 nan 8.240 nan 0.000 0.522 225 Q N 1.371 121.338 119.800 0.278 0.000 2.540 225 Q HA 0.135 4.475 4.340 -0.000 0.000 0.256 225 Q C -0.004 176.081 176.000 0.141 0.000 1.084 225 Q CA 0.502 56.404 55.803 0.164 0.000 0.956 225 Q CB 0.147 28.940 28.738 0.093 0.000 1.303 225 Q HN 0.369 nan 8.270 nan 0.000 0.509 226 D N 1.034 121.490 120.400 0.094 0.000 2.708 226 D HA -0.244 4.396 4.640 -0.000 0.000 0.236 226 D C -1.016 175.352 176.300 0.114 0.000 1.146 226 D CA 1.273 55.342 54.000 0.115 0.000 0.662 226 D CB -1.608 39.245 40.800 0.087 0.000 1.059 226 D HN 0.852 nan 8.370 nan 0.000 0.428 227 N N -1.411 117.354 118.700 0.109 0.000 2.735 227 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 227 N C 0.844 176.391 175.510 0.062 0.000 1.083 227 N CA 1.530 54.627 53.050 0.078 0.000 0.703 227 N CB -1.189 37.330 38.487 0.052 0.000 1.005 227 N HN 0.837 nan 8.380 nan 0.000 0.550 228 G N -1.879 106.995 108.800 0.123 0.000 2.132 228 G HA2 0.127 4.087 3.960 -0.000 0.000 0.228 228 G HA3 0.127 4.087 3.960 -0.000 0.000 0.228 228 G C 0.768 175.794 174.900 0.209 0.000 1.000 228 G CA 0.465 45.642 45.100 0.129 0.000 0.693 228 G HN 1.561 nan 8.290 nan 0.000 0.515 229 G N -1.838 107.108 108.800 0.244 0.000 2.212 229 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.255 229 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.255 229 G C 1.774 176.726 174.900 0.087 0.000 1.062 229 G CA 1.504 46.713 45.100 0.182 0.000 0.815 229 G HN 2.156 nan 8.290 nan 0.000 0.497 230 V N -3.293 116.611 119.914 -0.017 0.000 2.392 230 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 230 V C 2.046 178.039 176.094 -0.167 0.000 1.059 230 V CA 2.649 64.845 62.300 -0.174 0.000 1.051 230 V CB -0.709 30.800 31.823 -0.524 0.000 0.658 230 V HN 0.533 nan 8.190 nan 0.000 0.455 231 H N -0.691 118.400 119.070 0.036 0.000 2.548 231 H HA 0.409 4.965 4.556 0.000 0.000 0.265 231 H C 1.837 177.201 175.328 0.061 0.000 0.969 231 H CA 1.066 57.157 56.048 0.071 0.000 1.155 231 H CB 0.086 29.889 29.762 0.068 0.000 1.394 231 H HN 0.444 nan 8.280 nan 0.000 0.570 232 I N -0.163 120.488 120.570 0.135 0.000 2.499 232 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 232 I C 1.459 177.666 176.117 0.151 0.000 1.085 232 I CA 0.384 61.744 61.300 0.100 0.000 1.422 232 I CB 0.033 38.028 38.000 -0.008 0.000 1.165 232 I HN 0.142 nan 8.210 nan 0.000 0.440 233 N N 1.064 119.876 118.700 0.187 0.000 2.520 233 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 233 N C 1.870 177.571 175.510 0.319 0.000 1.068 233 N CA 1.327 54.543 53.050 0.276 0.000 0.911 233 N CB -0.278 38.387 38.487 0.297 0.000 0.961 233 N HN 0.375 nan 8.380 nan 0.000 0.446 234 S N -0.552 115.277 115.700 0.217 0.000 2.442 234 S HA -0.047 4.423 4.470 -0.000 0.000 0.236 234 S C 2.085 176.756 174.600 0.118 0.000 1.007 234 S CA 0.928 59.225 58.200 0.163 0.000 0.965 234 S CB -0.738 62.539 63.200 0.128 0.000 0.773 234 S HN 0.319 nan 8.310 nan 0.000 0.504 235 G N 1.987 110.869 108.800 0.137 0.000 2.448 235 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.219 235 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.219 235 G C 1.313 176.257 174.900 0.074 0.000 1.127 235 G CA 0.880 46.042 45.100 0.103 0.000 0.766 235 G HN 0.598 nan 8.290 nan 0.000 0.552 236 I N 0.711 121.350 120.570 0.116 0.000 2.252 236 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 236 I C 2.425 178.502 176.117 -0.067 0.000 1.102 236 I CA 0.534 61.889 61.300 0.092 0.000 1.385 236 I CB -0.112 38.042 38.000 0.256 0.000 1.064 236 I HN 0.072 nan 8.210 nan 0.000 0.414 237 I N 0.760 121.248 120.570 -0.136 0.000 2.286 237 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 237 I C 2.175 178.209 176.117 -0.139 0.000 1.104 237 I CA 1.340 62.523 61.300 -0.195 0.000 1.397 237 I CB -1.631 36.245 38.000 -0.206 0.000 1.072 237 I HN 0.288 nan 8.210 nan 0.000 0.417 238 N N 1.515 120.175 118.700 -0.066 0.000 2.069 238 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 238 N C 1.829 177.291 175.510 -0.081 0.000 1.031 238 N CA 1.315 54.336 53.050 -0.048 0.000 0.852 238 N CB -0.367 38.136 38.487 0.026 0.000 1.018 238 N HN 0.257 nan 8.380 nan 0.000 0.423 239 K N 1.310 121.650 120.400 -0.099 0.000 2.032 239 K HA 0.014 4.334 4.320 -0.000 0.000 0.209 239 K C 1.849 178.335 176.600 -0.189 0.000 1.048 239 K CA 1.480 57.674 56.287 -0.154 0.000 0.927 239 K CB -0.787 31.604 32.500 -0.182 0.000 0.712 239 K HN 0.117 nan 8.250 nan 0.000 0.441 240 A N 0.598 123.263 122.820 -0.257 0.000 1.884 240 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 240 A C 2.422 179.812 177.584 -0.322 0.000 1.197 240 A CA 2.679 54.481 52.037 -0.391 0.000 0.637 240 A CB -1.339 17.227 19.000 -0.724 0.000 0.827 240 A HN 0.476 nan 8.150 nan 0.000 0.450 241 A N -1.813 120.833 122.820 -0.291 0.000 1.933 241 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 241 A C 2.136 179.547 177.584 -0.289 0.000 1.175 241 A CA 1.710 53.555 52.037 -0.319 0.000 0.628 241 A CB -0.834 17.881 19.000 -0.475 0.000 0.814 241 A HN 0.807 nan 8.150 nan 0.000 0.444 242 Y N 0.621 120.678 120.300 -0.404 0.000 2.128 242 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 242 Y C 1.932 177.506 175.900 -0.544 0.000 1.154 242 Y CA 2.012 59.703 58.100 -0.683 0.000 1.149 242 Y CB -0.367 37.720 38.460 -0.623 0.000 0.976 242 Y HN 0.223 nan 8.280 nan 0.000 0.505 243 L N -0.434 120.562 121.223 -0.378 0.000 2.017 243 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 243 L C 2.485 179.161 176.870 -0.325 0.000 1.073 243 L CA 1.574 56.208 54.840 -0.344 0.000 0.745 243 L CB -0.608 41.344 42.059 -0.178 0.000 0.894 243 L HN 0.268 nan 8.230 nan 0.000 0.432 244 I N -0.941 119.481 120.570 -0.247 0.000 2.208 244 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 244 I C 2.832 178.834 176.117 -0.191 0.000 1.097 244 I CA 1.533 62.746 61.300 -0.145 0.000 1.363 244 I CB -0.281 37.706 38.000 -0.023 0.000 1.051 244 I HN 0.227 nan 8.210 nan 0.000 0.413 245 S N -0.195 115.328 115.700 -0.295 0.000 2.345 245 S HA -0.145 4.325 4.470 -0.000 0.000 0.219 245 S C 1.950 176.326 174.600 -0.374 0.000 1.031 245 S CA 1.152 59.181 58.200 -0.285 0.000 0.984 245 S CB 0.037 63.098 63.200 -0.231 0.000 0.874 245 S HN 0.364 nan 8.310 nan 0.000 0.451 246 Q N 0.162 119.562 119.800 -0.667 0.000 2.396 246 Q HA 0.323 4.663 4.340 -0.000 0.000 0.209 246 Q C 1.176 176.912 176.000 -0.441 0.000 0.906 246 Q CA 0.644 56.062 55.803 -0.642 0.000 0.927 246 Q CB 0.225 28.261 28.738 -1.170 0.000 1.069 246 Q HN 0.632 nan 8.270 nan 0.000 0.523 247 G N -0.173 108.386 108.800 -0.401 0.000 2.746 247 G HA2 0.186 4.146 3.960 -0.000 0.000 0.685 247 G HA3 0.186 4.146 3.960 -0.000 0.000 0.685 247 G C -0.037 174.753 174.900 -0.183 0.000 1.350 247 G CA -0.121 44.844 45.100 -0.225 0.000 0.837 247 G HN 0.688 nan 8.290 nan 0.000 0.564 248 G N -2.035 106.713 108.800 -0.085 0.000 2.361 248 G HA2 0.636 4.596 3.960 -0.000 0.000 0.305 248 G HA3 0.636 4.596 3.960 -0.000 0.000 0.305 248 G C -0.768 174.138 174.900 0.010 0.000 1.367 248 G CA 0.535 45.620 45.100 -0.025 0.000 0.951 248 G HN 1.699 nan 8.290 nan 0.000 0.615 249 T N 0.487 115.061 114.554 0.033 0.000 2.786 249 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 249 T C -1.050 173.709 174.700 0.099 0.000 0.992 249 T CA -0.222 61.911 62.100 0.054 0.000 0.954 249 T CB 1.182 70.064 68.868 0.023 0.000 0.934 249 T HN 0.780 nan 8.240 nan 0.000 0.440 250 H N 1.901 120.971 119.070 0.000 0.000 2.689 250 H HA 0.356 4.912 4.556 -0.000 0.000 0.346 250 H C -0.692 174.678 175.328 0.070 0.000 1.037 250 H CA -1.040 54.998 56.048 -0.017 0.000 1.234 250 H CB 0.266 30.063 29.762 0.058 0.000 1.572 250 H HN 0.677 nan 8.280 nan 0.000 0.524 251 Y N 3.087 123.203 120.300 -0.307 0.000 3.396 251 Y HA -0.268 4.282 4.550 -0.000 0.000 0.214 251 Y C 1.689 177.538 175.900 -0.085 0.000 1.203 251 Y CA 1.779 59.734 58.100 -0.242 0.000 1.401 251 Y CB -1.564 36.712 38.460 -0.306 0.000 1.409 251 Y HN 1.087 nan 8.280 nan 0.000 0.594 252 G N -2.458 106.362 108.800 0.033 0.000 2.225 252 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 252 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 252 G C -0.039 174.898 174.900 0.060 0.000 0.988 252 G CA -0.068 45.058 45.100 0.043 0.000 0.625 252 G HN 0.636 nan 8.290 nan 0.000 0.527 253 V N 1.735 121.705 119.914 0.094 0.000 2.407 253 V HA 0.645 4.765 4.120 -0.000 0.000 0.278 253 V C 0.504 176.646 176.094 0.081 0.000 1.037 253 V CA -0.159 62.197 62.300 0.094 0.000 0.900 253 V CB 1.665 33.564 31.823 0.126 0.000 0.983 253 V HN 0.309 nan 8.190 nan 0.000 0.459 254 S N 3.664 119.394 115.700 0.051 0.000 2.508 254 S HA 0.678 5.148 4.470 -0.000 0.000 0.284 254 S C -0.359 174.253 174.600 0.021 0.000 1.192 254 S CA -0.511 57.708 58.200 0.032 0.000 1.070 254 S CB 1.630 64.840 63.200 0.017 0.000 1.004 254 S HN 0.487 nan 8.310 nan 0.000 0.493 255 V N 3.574 123.489 119.914 0.002 0.000 2.531 255 V HA 0.371 4.491 4.120 -0.000 0.000 0.301 255 V C -0.330 175.736 176.094 -0.046 0.000 1.034 255 V CA -0.826 61.462 62.300 -0.020 0.000 0.865 255 V CB 1.836 33.636 31.823 -0.039 0.000 0.995 255 V HN 0.667 nan 8.190 nan 0.000 0.424 256 V N 3.805 123.692 119.914 -0.044 0.000 2.461 256 V HA 0.468 4.588 4.120 -0.000 0.000 0.275 256 V C 1.146 177.188 176.094 -0.087 0.000 1.047 256 V CA -0.084 62.180 62.300 -0.060 0.000 0.955 256 V CB 1.260 33.055 31.823 -0.046 0.000 0.988 256 V HN 1.000 nan 8.190 nan 0.000 0.471 257 G N 4.028 112.758 108.800 -0.116 0.000 2.441 257 G HA2 0.382 4.342 3.960 -0.000 0.000 0.243 257 G HA3 0.382 4.342 3.960 -0.000 0.000 0.243 257 G C 0.616 175.446 174.900 -0.117 0.000 1.281 257 G CA -0.272 44.736 45.100 -0.152 0.000 0.854 257 G HN 0.999 nan 8.290 nan 0.000 0.560 258 I N -0.022 120.479 120.570 -0.115 0.000 4.082 258 I HA 0.539 4.709 4.170 -0.000 0.000 0.337 258 I C 0.815 176.876 176.117 -0.093 0.000 1.352 258 I CA 0.070 61.306 61.300 -0.107 0.000 1.097 258 I CB -0.125 37.803 38.000 -0.121 0.000 1.048 258 I HN 0.915 nan 8.210 nan 0.000 0.393 259 G N 2.029 110.773 108.800 -0.093 0.000 2.663 259 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 259 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 259 G C 0.093 174.964 174.900 -0.049 0.000 1.288 259 G CA -0.223 44.832 45.100 -0.075 0.000 0.836 259 G HN 0.317 nan 8.290 nan 0.000 0.584 260 R N -0.030 120.435 120.500 -0.058 0.000 2.075 260 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 260 R C 2.131 178.432 176.300 0.001 0.000 1.126 260 R CA 1.841 57.907 56.100 -0.057 0.000 0.963 260 R CB -0.251 29.930 30.300 -0.198 0.000 0.858 260 R HN 0.667 nan 8.270 nan 0.000 0.435 261 D N 1.043 121.452 120.400 0.014 0.000 2.104 261 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 261 D C 1.672 178.047 176.300 0.124 0.000 0.994 261 D CA 1.390 55.429 54.000 0.065 0.000 0.830 261 D CB -0.093 40.734 40.800 0.045 0.000 0.959 261 D HN 0.296 nan 8.370 nan 0.000 0.452 262 K N 0.354 120.814 120.400 0.101 0.000 2.097 262 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 262 K C 2.239 178.972 176.600 0.221 0.000 1.050 262 K CA 0.263 56.651 56.287 0.169 0.000 0.938 262 K CB -0.190 32.326 32.500 0.028 0.000 0.718 262 K HN 0.022 nan 8.250 nan 0.000 0.442 263 L N 1.361 122.673 121.223 0.148 0.000 1.990 263 L HA -0.134 4.206 4.340 -0.000 0.000 0.213 263 L C 2.186 179.219 176.870 0.273 0.000 1.072 263 L CA 2.271 57.221 54.840 0.184 0.000 0.755 263 L CB -1.057 41.021 42.059 0.033 0.000 0.889 263 L HN 0.195 nan 8.230 nan 0.000 0.432 264 G N -0.987 107.940 108.800 0.211 0.000 2.418 264 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 264 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 264 G C 1.709 176.959 174.900 0.583 0.000 1.158 264 G CA 0.959 46.276 45.100 0.362 0.000 0.771 264 G HN 0.422 nan 8.290 nan 0.000 0.545 265 K N -0.239 120.441 120.400 0.466 0.000 2.063 265 K HA 0.040 4.360 4.320 -0.000 0.000 0.208 265 K C 2.430 179.273 176.600 0.405 0.000 1.048 265 K CA 0.950 57.500 56.287 0.439 0.000 0.928 265 K CB -0.225 32.473 32.500 0.329 0.000 0.713 265 K HN 0.335 nan 8.250 nan 0.000 0.442 266 I N -0.368 120.441 120.570 0.399 0.000 2.202 266 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 266 I C 1.769 178.040 176.117 0.256 0.000 1.091 266 I CA 1.215 62.701 61.300 0.311 0.000 1.368 266 I CB -0.120 38.067 38.000 0.312 0.000 1.058 266 I HN 0.066 nan 8.210 nan 0.000 0.410 267 F N -0.475 119.638 119.950 0.273 0.000 2.234 267 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 267 F C 2.392 178.402 175.800 0.350 0.000 1.087 267 F CA 1.387 59.565 58.000 0.297 0.000 1.340 267 F CB -0.694 38.454 39.000 0.248 0.000 1.031 267 F HN 0.048 nan 8.300 nan 0.000 0.500 268 Y N 0.740 121.311 120.300 0.452 0.000 2.200 268 Y HA -0.189 4.361 4.550 -0.000 0.000 0.290 268 Y C 2.704 178.627 175.900 0.039 0.000 1.137 268 Y CA 1.711 59.887 58.100 0.127 0.000 1.163 268 Y CB -0.386 37.946 38.460 -0.213 0.000 0.988 268 Y HN -0.083 nan 8.280 nan 0.000 0.518 269 R N 0.170 120.745 120.500 0.126 0.000 2.081 269 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 269 R C 2.361 178.636 176.300 -0.041 0.000 1.131 269 R CA 1.356 57.464 56.100 0.014 0.000 0.960 269 R CB -0.561 29.808 30.300 0.114 0.000 0.856 269 R HN 0.422 nan 8.270 nan 0.000 0.436 270 A N 1.120 123.959 122.820 0.031 0.000 1.877 270 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 270 A C 2.045 179.621 177.584 -0.014 0.000 1.186 270 A CA 1.340 53.412 52.037 0.059 0.000 0.620 270 A CB -0.688 18.256 19.000 -0.093 0.000 0.822 270 A HN 0.398 nan 8.150 nan 0.000 0.443 271 L N 0.513 121.700 121.223 -0.061 0.000 2.012 271 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 271 L C 2.653 179.402 176.870 -0.202 0.000 1.073 271 L CA 3.121 57.901 54.840 -0.100 0.000 0.748 271 L CB -0.880 41.102 42.059 -0.129 0.000 0.891 271 L HN 0.558 nan 8.230 nan 0.000 0.431 272 T N -4.301 110.034 114.554 -0.366 0.000 3.043 272 T HA -0.022 4.328 4.350 -0.000 0.000 0.263 272 T C 1.562 176.085 174.700 -0.295 0.000 1.094 272 T CA 0.756 62.629 62.100 -0.377 0.000 1.127 272 T CB -0.078 68.440 68.868 -0.583 0.000 0.905 272 T HN 0.499 nan 8.240 nan 0.000 0.490 273 Q N -0.986 118.613 119.800 -0.336 0.000 2.391 273 Q HA 0.212 4.552 4.340 -0.000 0.000 0.243 273 Q C 0.868 176.566 176.000 -0.504 0.000 0.874 273 Q CA 0.508 56.008 55.803 -0.504 0.000 0.950 273 Q CB 0.379 28.615 28.738 -0.836 0.000 1.103 273 Q HN 0.618 nan 8.270 nan 0.000 0.544 274 Y N 0.055 120.303 120.300 -0.088 0.000 2.526 274 Y HA 0.285 4.835 4.550 -0.000 0.000 0.265 274 Y C 1.015 176.877 175.900 -0.063 0.000 1.092 274 Y CA -0.323 57.732 58.100 -0.075 0.000 1.277 274 Y CB 0.761 39.169 38.460 -0.086 0.000 1.228 274 Y HN -0.115 nan 8.280 nan 0.000 0.507 275 L N 1.224 122.495 121.223 0.081 0.000 2.436 275 L HA 0.326 4.666 4.340 -0.000 0.000 0.265 275 L C 0.636 177.522 176.870 0.027 0.000 1.168 275 L CA -0.089 54.780 54.840 0.048 0.000 0.815 275 L CB 0.864 42.947 42.059 0.039 0.000 1.109 275 L HN 0.156 nan 8.230 nan 0.000 0.462 276 T N -2.151 112.422 114.554 0.032 0.000 2.907 276 T HA 0.413 4.763 4.350 -0.000 0.000 0.290 276 T C -2.280 172.439 174.700 0.032 0.000 1.066 276 T CA -1.848 60.266 62.100 0.023 0.000 1.012 276 T CB 1.905 70.786 68.868 0.021 0.000 1.184 276 T HN 0.219 nan 8.240 nan 0.000 0.522 277 P HA -0.029 nan 4.420 nan 0.000 0.219 277 P C 1.203 178.530 177.300 0.045 0.000 1.146 277 P CA 1.335 64.457 63.100 0.036 0.000 0.808 277 P CB -0.174 31.542 31.700 0.025 0.000 0.779 278 T N -5.768 108.808 114.554 0.038 0.000 3.176 278 T HA 0.257 4.607 4.350 -0.000 0.000 0.263 278 T C 0.555 175.282 174.700 0.046 0.000 1.021 278 T CA -0.391 61.732 62.100 0.039 0.000 0.905 278 T CB -0.680 68.203 68.868 0.026 0.000 1.057 278 T HN -0.186 nan 8.240 nan 0.000 0.558 279 S N 3.813 119.547 115.700 0.057 0.000 2.560 279 S HA 0.312 4.782 4.470 -0.000 0.000 0.284 279 S C 0.569 175.230 174.600 0.102 0.000 1.327 279 S CA -0.555 57.684 58.200 0.066 0.000 1.055 279 S CB 0.177 63.419 63.200 0.069 0.000 0.868 279 S HN 0.874 nan 8.310 nan 0.000 0.506 280 N N 0.737 119.499 118.700 0.103 0.000 2.563 280 N HA 0.412 5.152 4.740 -0.000 0.000 0.288 280 N C 0.339 176.030 175.510 0.302 0.000 1.246 280 N CA -0.922 52.225 53.050 0.162 0.000 0.946 280 N CB -0.212 38.316 38.487 0.068 0.000 1.213 280 N HN 0.273 nan 8.380 nan 0.000 0.578 281 F N -0.462 119.515 119.950 0.046 0.000 2.126 281 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 281 F C 2.694 178.447 175.800 -0.078 0.000 1.096 281 F CA 1.234 59.255 58.000 0.034 0.000 1.255 281 F CB -1.251 37.779 39.000 0.051 0.000 0.997 281 F HN 0.625 nan 8.300 nan 0.000 0.479 282 S N -0.576 115.177 115.700 0.089 0.000 2.402 282 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 282 S C 1.922 176.463 174.600 -0.100 0.000 1.021 282 S CA 1.223 59.386 58.200 -0.061 0.000 0.974 282 S CB -0.227 62.933 63.200 -0.067 0.000 0.800 282 S HN 0.506 nan 8.310 nan 0.000 0.484 283 Q N -0.053 119.724 119.800 -0.038 0.000 2.119 283 Q HA -0.019 4.321 4.340 -0.000 0.000 0.201 283 Q C 2.175 178.108 176.000 -0.111 0.000 0.972 283 Q CA 1.372 57.136 55.803 -0.065 0.000 0.847 283 Q CB -0.283 28.446 28.738 -0.015 0.000 0.903 283 Q HN 0.551 nan 8.270 nan 0.000 0.433 284 L N 0.898 122.072 121.223 -0.081 0.000 2.083 284 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 284 L C 2.314 178.942 176.870 -0.405 0.000 1.083 284 L CA 1.719 56.476 54.840 -0.138 0.000 0.752 284 L CB -0.332 41.720 42.059 -0.010 0.000 0.899 284 L HN 0.036 nan 8.230 nan 0.000 0.433 285 R N -0.326 119.814 120.500 -0.600 0.000 2.081 285 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 285 R C 2.123 178.060 176.300 -0.605 0.000 1.131 285 R CA 1.394 56.848 56.100 -1.076 0.000 0.960 285 R CB -0.415 29.320 30.300 -0.943 0.000 0.856 285 R HN 0.503 nan 8.270 nan 0.000 0.436 286 A N 0.646 123.236 122.820 -0.383 0.000 1.930 286 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 286 A C 2.329 179.710 177.584 -0.337 0.000 1.175 286 A CA 1.492 53.348 52.037 -0.301 0.000 0.627 286 A CB -0.623 18.242 19.000 -0.226 0.000 0.815 286 A HN 0.548 nan 8.150 nan 0.000 0.443 287 A N -0.145 122.483 122.820 -0.321 0.000 1.898 287 A HA 0.223 4.543 4.320 -0.000 0.000 0.216 287 A C 2.481 179.875 177.584 -0.316 0.000 1.181 287 A CA 1.861 53.700 52.037 -0.330 0.000 0.620 287 A CB -0.925 17.987 19.000 -0.147 0.000 0.819 287 A HN 0.980 nan 8.150 nan 0.000 0.442 288 A N -0.578 122.041 122.820 -0.335 0.000 1.898 288 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 288 A C 2.209 179.682 177.584 -0.186 0.000 1.181 288 A CA 1.742 53.595 52.037 -0.306 0.000 0.620 288 A CB -0.856 17.941 19.000 -0.338 0.000 0.819 288 A HN 0.364 nan 8.150 nan 0.000 0.442 289 V N -0.159 119.626 119.914 -0.216 0.000 2.427 289 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 289 V C 2.733 178.738 176.094 -0.149 0.000 1.051 289 V CA 2.310 64.525 62.300 -0.142 0.000 1.048 289 V CB -0.651 31.075 31.823 -0.162 0.000 0.666 289 V HN 0.721 nan 8.190 nan 0.000 0.456 290 Q N 0.519 120.160 119.800 -0.265 0.000 2.079 290 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 290 Q C 2.294 178.187 176.000 -0.179 0.000 0.974 290 Q CA 2.255 57.867 55.803 -0.319 0.000 0.840 290 Q CB -0.423 27.913 28.738 -0.669 0.000 0.898 290 Q HN 0.621 nan 8.270 nan 0.000 0.430 291 S N 0.266 115.899 115.700 -0.111 0.000 2.368 291 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 291 S C 1.965 176.593 174.600 0.047 0.000 1.030 291 S CA 1.103 59.355 58.200 0.087 0.000 0.999 291 S CB -0.659 62.602 63.200 0.101 0.000 0.844 291 S HN 0.601 nan 8.310 nan 0.000 0.459 292 A N 1.307 124.162 122.820 0.058 0.000 1.930 292 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 292 A C 2.321 179.977 177.584 0.120 0.000 1.175 292 A CA 1.858 53.998 52.037 0.171 0.000 0.627 292 A CB -1.262 17.856 19.000 0.197 0.000 0.815 292 A HN 0.458 nan 8.150 nan 0.000 0.443 293 T N 0.461 115.040 114.554 0.041 0.000 2.684 293 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 293 T C 1.531 176.230 174.700 -0.001 0.000 1.036 293 T CA 1.668 63.780 62.100 0.021 0.000 1.148 293 T CB -0.463 68.394 68.868 -0.019 0.000 0.863 293 T HN 0.484 nan 8.240 nan 0.000 0.436 294 D N 1.152 121.545 120.400 -0.012 0.000 2.106 294 D HA -0.055 4.585 4.640 -0.000 0.000 0.191 294 D C 2.093 178.328 176.300 -0.109 0.000 0.997 294 D CA 1.020 55.007 54.000 -0.021 0.000 0.834 294 D CB -0.434 40.387 40.800 0.035 0.000 0.956 294 D HN 0.326 nan 8.370 nan 0.000 0.448 295 L N -1.388 119.697 121.223 -0.230 0.000 2.179 295 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 295 L C 1.428 177.882 176.870 -0.693 0.000 1.096 295 L CA 0.822 55.324 54.840 -0.564 0.000 0.779 295 L CB -0.040 41.415 42.059 -1.007 0.000 0.922 295 L HN 0.061 nan 8.230 nan 0.000 0.443 296 Y N -0.784 119.537 120.300 0.035 0.000 2.499 296 Y HA 0.479 5.029 4.550 -0.000 0.000 0.253 296 Y C 0.934 176.845 175.900 0.019 0.000 1.105 296 Y CA -0.290 57.827 58.100 0.027 0.000 1.240 296 Y CB 0.677 39.155 38.460 0.029 0.000 1.289 296 Y HN 0.044 nan 8.280 nan 0.000 0.534 297 G N 0.317 109.187 108.800 0.116 0.000 2.911 297 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 297 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 297 G C 0.662 175.606 174.900 0.073 0.000 1.136 297 G CA -0.153 44.995 45.100 0.080 0.000 0.764 297 G HN 0.345 nan 8.290 nan 0.000 0.626 298 S N -0.494 115.230 115.700 0.040 0.000 2.442 298 S HA -0.076 4.394 4.470 -0.000 0.000 0.236 298 S C 2.119 176.736 174.600 0.028 0.000 1.007 298 S CA 2.321 60.537 58.200 0.027 0.000 0.965 298 S CB -0.202 63.003 63.200 0.008 0.000 0.773 298 S HN 2.229 nan 8.310 nan 0.000 0.504 299 T N 0.361 114.933 114.554 0.031 0.000 3.122 299 T HA 0.287 4.637 4.350 -0.000 0.000 0.250 299 T C 0.669 175.388 174.700 0.031 0.000 1.067 299 T CA 0.029 62.144 62.100 0.025 0.000 0.966 299 T CB -0.520 68.359 68.868 0.019 0.000 1.002 299 T HN 0.498 nan 8.240 nan 0.000 0.542 300 S N 0.915 116.645 115.700 0.050 0.000 2.576 300 S HA 0.094 4.564 4.470 -0.000 0.000 0.272 300 S C 1.284 175.895 174.600 0.018 0.000 1.352 300 S CA -0.418 57.811 58.200 0.049 0.000 1.021 300 S CB 1.139 64.405 63.200 0.110 0.000 0.887 300 S HN 0.309 nan 8.310 nan 0.000 0.542 301 Q N 1.069 120.862 119.800 -0.012 0.000 2.084 301 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 301 Q C 1.654 177.631 176.000 -0.038 0.000 0.978 301 Q CA 2.188 57.973 55.803 -0.030 0.000 0.844 301 Q CB -0.599 28.107 28.738 -0.055 0.000 0.898 301 Q HN 0.873 nan 8.270 nan 0.000 0.426 302 E N -0.666 119.488 120.200 -0.077 0.000 2.070 302 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 302 E C 1.993 178.609 176.600 0.027 0.000 1.004 302 E CA 1.636 57.985 56.400 -0.085 0.000 0.805 302 E CB -0.458 29.082 29.700 -0.266 0.000 0.744 302 E HN 0.211 nan 8.360 nan 0.000 0.451 303 V N 0.865 120.816 119.914 0.061 0.000 2.407 303 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 303 V C 2.178 178.298 176.094 0.044 0.000 1.055 303 V CA 1.757 64.095 62.300 0.063 0.000 1.049 303 V CB -0.867 30.990 31.823 0.057 0.000 0.662 303 V HN 0.372 nan 8.190 nan 0.000 0.455 304 A N -0.351 122.486 122.820 0.028 0.000 1.883 304 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 304 A C 2.500 180.103 177.584 0.032 0.000 1.186 304 A CA 2.409 54.461 52.037 0.023 0.000 0.624 304 A CB -0.785 18.221 19.000 0.010 0.000 0.822 304 A HN 0.511 nan 8.150 nan 0.000 0.444 305 S N -0.506 115.207 115.700 0.021 0.000 2.368 305 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 305 S C 1.896 176.533 174.600 0.063 0.000 1.030 305 S CA 1.375 59.586 58.200 0.019 0.000 0.999 305 S CB -0.490 62.702 63.200 -0.013 0.000 0.844 305 S HN 0.342 nan 8.310 nan 0.000 0.459 306 V N 1.939 121.915 119.914 0.102 0.000 2.332 306 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 306 V C 2.273 178.518 176.094 0.251 0.000 1.055 306 V CA 1.718 64.138 62.300 0.200 0.000 1.038 306 V CB -0.580 31.353 31.823 0.183 0.000 0.651 306 V HN 0.422 nan 8.190 nan 0.000 0.450 307 K N -0.649 119.836 120.400 0.141 0.000 2.032 307 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 307 K C 2.388 179.074 176.600 0.142 0.000 1.048 307 K CA 1.432 57.794 56.287 0.126 0.000 0.927 307 K CB -0.269 32.265 32.500 0.057 0.000 0.712 307 K HN 0.361 nan 8.250 nan 0.000 0.441 308 Q N 0.128 119.987 119.800 0.097 0.000 2.096 308 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 308 Q C 2.228 178.275 176.000 0.080 0.000 0.982 308 Q CA 1.782 57.631 55.803 0.077 0.000 0.850 308 Q CB -0.352 28.413 28.738 0.045 0.000 0.901 308 Q HN 0.357 nan 8.270 nan 0.000 0.422 309 A N -0.110 122.743 122.820 0.054 0.000 1.902 309 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 309 A C 1.940 179.472 177.584 -0.087 0.000 1.181 309 A CA 1.232 53.240 52.037 -0.047 0.000 0.623 309 A CB -0.815 18.104 19.000 -0.134 0.000 0.818 309 A HN 0.288 nan 8.150 nan 0.000 0.443 310 F N 0.454 120.417 119.950 0.021 0.000 2.146 310 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 310 F C 2.120 177.922 175.800 0.003 0.000 1.096 310 F CA 1.549 59.549 58.000 -0.001 0.000 1.275 310 F CB -0.288 38.696 39.000 -0.027 0.000 1.008 310 F HN 0.180 nan 8.300 nan 0.000 0.480 311 D N 0.224 120.734 120.400 0.184 0.000 2.123 311 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 311 D C 2.340 178.722 176.300 0.136 0.000 0.992 311 D CA 1.463 55.538 54.000 0.125 0.000 0.833 311 D CB -0.647 40.215 40.800 0.104 0.000 0.954 311 D HN 0.229 nan 8.370 nan 0.000 0.455 312 A N 0.513 123.424 122.820 0.152 0.000 1.978 312 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 312 A C 2.216 180.012 177.584 0.353 0.000 1.170 312 A CA 1.802 53.989 52.037 0.250 0.000 0.636 312 A CB -0.470 18.682 19.000 0.254 0.000 0.810 312 A HN 0.267 nan 8.150 nan 0.000 0.448 313 V N -4.213 115.800 119.914 0.166 0.000 3.647 313 V HA 0.544 4.664 4.120 -0.000 0.000 0.279 313 V C 1.243 177.120 176.094 -0.362 0.000 1.314 313 V CA 0.611 62.937 62.300 0.044 0.000 1.125 313 V CB -0.798 31.038 31.823 0.022 0.000 0.907 313 V HN 1.487 nan 8.190 nan 0.000 0.434 314 G N 0.161 108.826 108.800 -0.225 0.000 2.136 314 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.242 314 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.242 314 G C -0.021 174.799 174.900 -0.134 0.000 0.989 314 G CA 0.054 45.000 45.100 -0.256 0.000 0.682 314 G HN 0.851 nan 8.290 nan 0.000 0.522 315 V N 0.621 120.505 119.914 -0.051 0.000 2.348 315 V HA 0.579 4.699 4.120 -0.000 0.000 0.270 315 V C 0.530 176.598 176.094 -0.043 0.000 1.037 315 V CA -0.266 61.984 62.300 -0.082 0.000 0.872 315 V CB 1.331 33.233 31.823 0.131 0.000 1.002 315 V HN 0.304 nan 8.190 nan 0.000 0.464 316 K N 0.000 120.322 120.400 -0.130 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 316 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543