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 1gng_1_B DATA FIRST_RESID 28 DATA SEQUENCE VSRDKDGSKV TTVVATPGQG PDRPQEVSYT DTKVIGNGSF GVVYQAKLCD DATA SEQUENCE SGELVAIKKV LQDKRFKNRE LQIMRKLDHC NIVRLRYFFY SSGEKKDEVY DATA SEQUENCE LNLVLDYVPE TVYRVARHYS RAKQTLPVIY VKLYMYQLFR SLAYIHSFGI DATA SEQUENCE CHRDIKPQNL LLDPDTAVLK LCDFGSAKQL VRGEPNVSXI CSRYYRAPEL DATA SEQUENCE IFGATDYTSS IDVWSAGCVL AELLLGQPIF PGDSGVDQLV EIIKVLGTPT DATA SEQUENCE REQIREMNPN YTEFKFPQIK AHPWTKVFRP RTPPEAIALC SRLLEYTPTA DATA SEQUENCE RLTPLEACAH SFFDELRDPN VKLPNGRDTP ALFNFTTQEL SSNPPLATIL DATA SEQUENCE IPPHARI 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.068 176.094 -0.043 0.000 1.182 28 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 28 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 29 S N 1.772 117.442 115.700 -0.051 0.000 2.751 29 S HA 0.972 5.442 4.470 0.000 0.000 0.310 29 S C -0.430 174.140 174.600 -0.050 0.000 1.128 29 S CA -0.699 57.474 58.200 -0.044 0.000 0.931 29 S CB 1.759 64.935 63.200 -0.040 0.000 1.177 29 S HN 0.959 nan 8.310 nan 0.000 0.530 30 R N 1.052 121.528 120.500 -0.041 0.000 2.893 30 R HA 0.471 4.811 4.340 0.000 0.000 0.245 30 R C -0.598 175.680 176.300 -0.036 0.000 1.192 30 R CA -0.759 55.318 56.100 -0.039 0.000 1.077 30 R CB 0.090 30.374 30.300 -0.027 0.000 1.253 30 R HN 0.832 nan 8.270 nan 0.000 0.505 31 D N 0.132 120.513 120.400 -0.032 0.000 2.539 31 D HA 0.130 4.770 4.640 0.000 0.000 0.280 31 D C 0.576 176.865 176.300 -0.018 0.000 1.208 31 D CA -0.596 53.388 54.000 -0.027 0.000 1.088 31 D CB 0.701 41.486 40.800 -0.024 0.000 1.149 31 D HN 0.232 nan 8.370 nan 0.000 0.596 32 K N -0.584 119.807 120.400 -0.014 0.000 2.089 32 K HA -0.155 4.165 4.320 0.000 0.000 0.210 32 K C 1.003 177.598 176.600 -0.008 0.000 1.048 32 K CA 1.826 58.107 56.287 -0.010 0.000 0.926 32 K CB -0.143 32.353 32.500 -0.007 0.000 0.714 32 K HN 0.434 nan 8.250 nan 0.000 0.448 33 D N -0.902 119.494 120.400 -0.007 0.000 2.328 33 D HA 0.043 4.683 4.640 0.000 0.000 0.226 33 D C 0.768 177.065 176.300 -0.006 0.000 1.066 33 D CA 0.684 54.681 54.000 -0.004 0.000 0.861 33 D CB 0.710 41.509 40.800 -0.001 0.000 0.912 33 D HN 0.442 nan 8.370 nan 0.000 0.521 34 G N 1.125 109.919 108.800 -0.010 0.000 2.137 34 G HA2 -0.253 3.707 3.960 0.000 0.000 0.237 34 G HA3 -0.253 3.707 3.960 0.000 0.000 0.237 34 G C 0.183 175.076 174.900 -0.011 0.000 1.002 34 G CA 0.037 45.131 45.100 -0.011 0.000 0.702 34 G HN 0.267 nan 8.290 nan 0.000 0.515 35 S N 0.018 115.710 115.700 -0.013 0.000 2.462 35 S HA 0.497 4.968 4.470 0.000 0.000 0.294 35 S C 0.446 175.029 174.600 -0.028 0.000 1.144 35 S CA -0.677 57.517 58.200 -0.012 0.000 1.088 35 S CB 1.806 65.005 63.200 -0.002 0.000 1.009 35 S HN 0.499 nan 8.310 nan 0.000 0.484 36 K N 2.010 122.392 120.400 -0.031 0.000 2.530 36 K HA 0.041 4.361 4.320 0.000 0.000 0.280 36 K C -0.999 175.545 176.600 -0.094 0.000 1.004 36 K CA 0.287 56.540 56.287 -0.058 0.000 1.071 36 K CB 0.181 32.651 32.500 -0.051 0.000 0.876 36 K HN 0.363 nan 8.250 nan 0.000 0.487 37 V N 4.979 124.817 119.914 -0.127 0.000 2.275 37 V HA 0.085 4.205 4.120 0.000 0.000 0.272 37 V C -0.211 175.714 176.094 -0.282 0.000 1.028 37 V CA -0.717 61.474 62.300 -0.181 0.000 0.810 37 V CB 1.262 33.008 31.823 -0.129 0.000 1.043 37 V HN 0.813 nan 8.190 nan 0.000 0.453 38 T N 3.770 118.030 114.554 -0.489 0.000 2.884 38 T HA 0.382 4.732 4.350 0.000 0.000 0.298 38 T C 0.287 174.606 174.700 -0.635 0.000 0.998 38 T CA 0.140 61.851 62.100 -0.648 0.000 1.124 38 T CB 0.769 68.987 68.868 -1.084 0.000 0.931 38 T HN 0.659 nan 8.240 nan 0.000 0.531 39 T N 2.838 117.131 114.554 -0.435 0.000 2.881 39 T HA 0.649 4.999 4.350 0.000 0.000 0.290 39 T C -0.352 174.147 174.700 -0.335 0.000 1.000 39 T CA -0.724 61.175 62.100 -0.335 0.000 0.978 39 T CB 1.266 70.000 68.868 -0.223 0.000 0.997 39 T HN 0.622 nan 8.240 nan 0.000 0.443 40 V N 0.014 119.707 119.914 -0.368 0.000 3.181 40 V HA 0.854 4.975 4.120 0.000 0.000 0.308 40 V C -0.978 174.940 176.094 -0.294 0.000 1.214 40 V CA -1.066 60.989 62.300 -0.409 0.000 1.053 40 V CB 1.898 33.201 31.823 -0.867 0.000 1.069 40 V HN 0.548 nan 8.190 nan 0.000 0.441 41 V N 2.087 121.883 119.914 -0.197 0.000 2.318 41 V HA 0.811 4.931 4.120 0.000 0.000 0.271 41 V C 0.635 176.701 176.094 -0.045 0.000 1.030 41 V CA 0.497 62.735 62.300 -0.104 0.000 0.844 41 V CB 0.343 32.139 31.823 -0.045 0.000 1.015 41 V HN 1.365 nan 8.190 nan 0.000 0.460 42 A N 3.954 126.730 122.820 -0.073 0.000 2.330 42 A HA 0.894 5.214 4.320 0.000 0.000 0.329 42 A C 0.055 177.593 177.584 -0.076 0.000 1.135 42 A CA -0.583 51.449 52.037 -0.008 0.000 0.817 42 A CB 1.432 20.459 19.000 0.045 0.000 1.269 42 A HN 0.623 nan 8.150 nan 0.000 0.469 43 T N 3.399 117.783 114.554 -0.283 0.000 2.771 43 T HA 0.561 4.911 4.350 0.000 0.000 0.281 43 T C -2.758 171.871 174.700 -0.117 0.000 0.982 43 T CA -1.134 60.786 62.100 -0.300 0.000 0.978 43 T CB 1.313 69.794 68.868 -0.644 0.000 0.930 43 T HN 0.526 nan 8.240 nan 0.000 0.447 44 P HA 0.149 nan 4.420 nan 0.000 0.271 44 P C 0.896 178.258 177.300 0.102 0.000 1.220 44 P CA -0.114 63.029 63.100 0.073 0.000 0.768 44 P CB 0.820 32.530 31.700 0.018 0.000 0.848 45 G N 3.298 112.197 108.800 0.165 0.000 2.679 45 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 45 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 45 G C 1.175 176.123 174.900 0.081 0.000 1.137 45 G CA 0.335 45.592 45.100 0.261 0.000 0.787 45 G HN 0.496 nan 8.290 nan 0.000 0.534 46 Q N -0.192 119.609 119.800 0.003 0.000 1.858 46 Q HA 0.211 4.551 4.340 0.000 0.000 0.224 46 Q C 2.332 178.337 176.000 0.007 0.000 0.980 46 Q CA 1.435 57.225 55.803 -0.021 0.000 0.868 46 Q CB -0.190 28.511 28.738 -0.061 0.000 0.920 46 Q HN 0.346 nan 8.270 nan 0.000 0.427 47 G N -0.220 108.587 108.800 0.012 0.000 2.542 47 G HA2 0.206 4.166 3.960 0.000 0.000 0.208 47 G HA3 0.206 4.166 3.960 0.000 0.000 0.208 47 G C -1.864 173.058 174.900 0.038 0.000 1.976 47 G CA -0.428 44.686 45.100 0.024 0.000 0.722 47 G HN 0.168 nan 8.290 nan 0.000 0.798 48 P HA 0.155 nan 4.420 nan 0.000 0.252 48 P C -0.865 176.463 177.300 0.046 0.000 1.183 48 P CA 0.025 63.147 63.100 0.037 0.000 0.973 48 P CB 0.359 32.077 31.700 0.031 0.000 0.990 49 D N 4.537 124.970 120.400 0.055 0.000 2.479 49 D HA -0.021 4.619 4.640 0.000 0.000 0.253 49 D C -0.194 176.132 176.300 0.043 0.000 1.278 49 D CA 0.402 54.440 54.000 0.063 0.000 1.145 49 D CB -0.156 40.692 40.800 0.079 0.000 1.118 49 D HN 0.280 nan 8.370 nan 0.000 0.513 50 R N 3.071 123.590 120.500 0.032 0.000 2.533 50 R HA 0.297 4.637 4.340 0.000 0.000 0.288 50 R C -2.596 173.711 176.300 0.012 0.000 1.039 50 R CA -1.714 54.399 56.100 0.022 0.000 0.909 50 R CB 2.167 32.481 30.300 0.024 0.000 1.195 50 R HN 0.114 nan 8.270 nan 0.000 0.438 51 P HA -0.088 nan 4.420 nan 0.000 0.263 51 P C -0.892 176.402 177.300 -0.011 0.000 1.175 51 P CA 0.506 63.597 63.100 -0.016 0.000 0.761 51 P CB 0.610 32.302 31.700 -0.013 0.000 0.794 52 Q N 0.973 120.759 119.800 -0.023 0.000 2.496 52 Q HA 0.383 4.723 4.340 0.000 0.000 0.286 52 Q C -0.631 175.311 176.000 -0.096 0.000 1.103 52 Q CA -0.949 54.832 55.803 -0.036 0.000 0.813 52 Q CB 2.291 31.030 28.738 0.001 0.000 1.444 52 Q HN 0.393 nan 8.270 nan 0.000 0.443 53 E N 1.370 121.506 120.200 -0.105 0.000 2.055 53 E HA 0.376 4.726 4.350 0.000 0.000 0.274 53 E C -1.457 175.033 176.600 -0.183 0.000 0.949 53 E CA -0.390 55.927 56.400 -0.138 0.000 0.775 53 E CB 0.986 30.625 29.700 -0.101 0.000 1.097 53 E HN 0.277 nan 8.360 nan 0.000 0.404 54 V N 3.568 123.330 119.914 -0.253 0.000 2.459 54 V HA 0.372 4.492 4.120 0.000 0.000 0.295 54 V C -0.284 175.704 176.094 -0.177 0.000 1.029 54 V CA -0.691 61.447 62.300 -0.270 0.000 0.874 54 V CB 1.851 33.392 31.823 -0.469 0.000 0.985 54 V HN 0.644 nan 8.190 nan 0.000 0.438 55 S N 4.072 119.706 115.700 -0.110 0.000 2.482 55 S HA 0.849 5.319 4.470 0.000 0.000 0.303 55 S C -1.091 173.515 174.600 0.010 0.000 1.091 55 S CA -0.604 57.523 58.200 -0.122 0.000 1.057 55 S CB 1.400 64.525 63.200 -0.124 0.000 1.031 55 S HN 0.757 nan 8.310 nan 0.000 0.485 56 Y N -1.033 119.207 120.300 -0.100 0.000 2.588 56 Y HA 0.881 5.431 4.550 0.000 0.000 0.343 56 Y C -0.378 175.491 175.900 -0.051 0.000 1.065 56 Y CA -0.922 57.142 58.100 -0.060 0.000 1.038 56 Y CB 1.320 39.755 38.460 -0.042 0.000 1.297 56 Y HN 0.572 nan 8.280 nan 0.000 0.467 57 T N -0.198 114.456 114.554 0.167 0.000 2.812 57 T HA 0.398 4.748 4.350 0.000 0.000 0.294 57 T C -1.503 173.267 174.700 0.117 0.000 1.159 57 T CA -0.137 62.009 62.100 0.077 0.000 1.008 57 T CB 0.966 69.838 68.868 0.007 0.000 1.289 57 T HN 0.902 nan 8.240 nan 0.000 0.514 58 D N 1.365 121.808 120.400 0.072 0.000 2.737 58 D HA -0.102 4.538 4.640 0.000 0.000 0.243 58 D C -0.615 175.735 176.300 0.083 0.000 1.109 58 D CA 0.805 54.840 54.000 0.057 0.000 0.702 58 D CB -1.517 39.303 40.800 0.033 0.000 1.068 58 D HN 0.586 nan 8.370 nan 0.000 0.432 59 T N 1.394 116.025 114.554 0.128 0.000 2.749 59 T HA 0.404 4.754 4.350 0.000 0.000 0.295 59 T C 0.650 175.456 174.700 0.176 0.000 0.936 59 T CA -0.304 61.907 62.100 0.185 0.000 1.060 59 T CB 1.533 70.552 68.868 0.250 0.000 0.904 59 T HN 0.286 nan 8.240 nan 0.000 0.500 60 K N 1.011 121.512 120.400 0.169 0.000 2.535 60 K HA 0.554 4.874 4.320 0.000 0.000 0.251 60 K C -1.192 175.399 176.600 -0.015 0.000 0.942 60 K CA -1.022 55.316 56.287 0.084 0.000 0.798 60 K CB 1.193 33.704 32.500 0.018 0.000 1.267 60 K HN 0.203 nan 8.250 nan 0.000 0.434 61 V N 4.412 124.218 119.914 -0.180 0.000 2.617 61 V HA -0.008 4.112 4.120 0.000 0.000 0.304 61 V C 1.111 177.084 176.094 -0.202 0.000 1.040 61 V CA 0.470 62.521 62.300 -0.415 0.000 1.149 61 V CB 0.010 31.581 31.823 -0.421 0.000 0.914 61 V HN 0.917 nan 8.190 nan 0.000 0.487 62 I N 1.305 121.772 120.570 -0.171 0.000 4.541 62 I HA 0.694 4.864 4.170 0.000 0.000 0.337 62 I C 0.488 176.584 176.117 -0.036 0.000 1.338 62 I CA -0.011 61.250 61.300 -0.066 0.000 1.244 62 I CB 0.895 38.886 38.000 -0.014 0.000 1.417 62 I HN 0.641 nan 8.210 nan 0.000 0.501 63 G N 0.681 109.435 108.800 -0.076 0.000 2.733 63 G HA2 0.547 4.507 3.960 0.000 0.000 0.297 63 G HA3 0.547 4.507 3.960 0.000 0.000 0.297 63 G C -2.141 172.712 174.900 -0.079 0.000 1.452 63 G CA -0.433 44.652 45.100 -0.025 0.000 0.940 63 G HN 0.155 nan 8.290 nan 0.000 0.547 64 N N -1.228 117.416 118.700 -0.093 0.000 3.283 64 N HA 0.915 5.655 4.740 0.000 0.000 0.338 64 N C 0.137 175.448 175.510 -0.333 0.000 1.517 64 N CA 0.325 53.237 53.050 -0.229 0.000 0.733 64 N CB 2.166 40.539 38.487 -0.190 0.000 1.797 64 N HN 1.393 nan 8.380 nan 0.000 0.637 65 G N -1.490 107.036 108.800 -0.455 0.000 2.361 65 G HA2 0.072 4.032 3.960 0.000 0.000 0.305 65 G HA3 0.072 4.032 3.960 0.000 0.000 0.305 65 G C -0.290 174.330 174.900 -0.467 0.000 1.367 65 G CA -0.319 44.525 45.100 -0.427 0.000 0.951 65 G HN 0.334 nan 8.290 nan 0.000 0.615 66 S N -0.419 115.148 115.700 -0.221 0.000 2.399 66 S HA -0.053 4.418 4.470 0.000 0.000 0.231 66 S C 2.124 176.658 174.600 -0.111 0.000 1.022 66 S CA 2.416 60.545 58.200 -0.118 0.000 0.983 66 S CB -0.478 62.714 63.200 -0.014 0.000 0.803 66 S HN 0.940 nan 8.310 nan 0.000 0.480 67 F N 1.622 121.577 119.950 0.008 0.000 2.171 67 F HA 0.356 4.883 4.527 0.000 0.000 0.300 67 F C 1.079 176.904 175.800 0.041 0.000 1.090 67 F CA 0.476 58.486 58.000 0.017 0.000 1.293 67 F CB -0.903 38.099 39.000 0.003 0.000 1.013 67 F HN 0.266 nan 8.300 nan 0.000 0.486 68 G N -0.389 107.892 108.800 -0.865 0.000 2.344 68 G HA2 0.408 4.368 3.960 0.000 0.000 0.282 68 G HA3 0.408 4.368 3.960 0.000 0.000 0.282 68 G C -1.959 172.596 174.900 -0.575 0.000 1.281 68 G CA -0.329 44.543 45.100 -0.379 0.000 0.877 68 G HN 0.220 nan 8.290 nan 0.000 0.494 69 V N -0.198 119.640 119.914 -0.127 0.000 2.715 69 V HA 0.722 4.842 4.120 0.000 0.000 0.310 69 V C -0.053 176.105 176.094 0.107 0.000 1.054 69 V CA -0.753 61.486 62.300 -0.102 0.000 0.928 69 V CB 1.659 33.406 31.823 -0.126 0.000 1.007 69 V HN 0.758 nan 8.190 nan 0.000 0.437 70 V N 3.964 123.895 119.914 0.028 0.000 2.417 70 V HA 0.539 4.659 4.120 0.000 0.000 0.291 70 V C -0.958 175.140 176.094 0.007 0.000 1.024 70 V CA -0.635 61.749 62.300 0.140 0.000 0.861 70 V CB 1.197 33.118 31.823 0.163 0.000 0.985 70 V HN 0.728 nan 8.190 nan 0.000 0.436 71 Y N 1.886 122.191 120.300 0.009 0.000 2.631 71 Y HA 0.658 5.208 4.550 0.000 0.000 0.328 71 Y C 0.236 176.100 175.900 -0.061 0.000 1.118 71 Y CA -1.022 57.065 58.100 -0.023 0.000 1.206 71 Y CB 1.417 39.865 38.460 -0.021 0.000 1.337 71 Y HN 0.566 nan 8.280 nan 0.000 0.515 72 Q N 1.033 120.881 119.800 0.079 0.000 2.323 72 Q HA 0.822 5.162 4.340 0.000 0.000 0.271 72 Q C -1.785 174.183 176.000 -0.053 0.000 1.048 72 Q CA -0.736 55.002 55.803 -0.109 0.000 0.792 72 Q CB 2.087 30.641 28.738 -0.306 0.000 1.280 72 Q HN 0.874 nan 8.270 nan 0.000 0.441 73 A N 3.424 126.191 122.820 -0.088 0.000 2.524 73 A HA 0.779 5.099 4.320 0.000 0.000 0.289 73 A C -1.734 175.846 177.584 -0.008 0.000 1.248 73 A CA -0.762 51.270 52.037 -0.008 0.000 0.712 73 A CB 2.002 20.981 19.000 -0.035 0.000 1.312 73 A HN 0.621 nan 8.150 nan 0.000 0.441 74 K N 0.565 121.006 120.400 0.070 0.000 2.507 74 K HA 0.550 4.870 4.320 0.000 0.000 0.252 74 K C -1.552 175.112 176.600 0.107 0.000 0.943 74 K CA -0.668 55.657 56.287 0.063 0.000 0.808 74 K CB 1.090 33.617 32.500 0.045 0.000 1.142 74 K HN 0.516 nan 8.250 nan 0.000 0.426 75 L N 3.378 124.659 121.223 0.096 0.000 2.483 75 L HA -0.002 4.338 4.340 0.000 0.000 0.276 75 L C 0.972 177.884 176.870 0.069 0.000 1.213 75 L CA 0.416 55.317 54.840 0.102 0.000 0.843 75 L CB 0.579 42.696 42.059 0.097 0.000 1.107 75 L HN 0.867 nan 8.230 nan 0.000 0.487 76 C N 0.333 119.662 119.300 0.049 0.000 2.538 76 C HA -0.049 4.411 4.460 0.000 0.000 0.281 76 C C 2.231 177.231 174.990 0.017 0.000 1.320 76 C CA 0.284 59.314 59.018 0.021 0.000 1.714 76 C CB -0.591 27.145 27.740 -0.007 0.000 2.095 76 C HN 0.994 nan 8.230 nan 0.000 0.497 77 D N 2.011 122.421 120.400 0.017 0.000 2.106 77 D HA -0.163 4.477 4.640 0.000 0.000 0.191 77 D C 1.729 178.048 176.300 0.031 0.000 0.997 77 D CA 2.351 56.363 54.000 0.019 0.000 0.834 77 D CB -0.682 40.131 40.800 0.022 0.000 0.956 77 D HN 0.596 nan 8.370 nan 0.000 0.448 78 S N -2.137 113.591 115.700 0.045 0.000 2.559 78 S HA 0.434 4.904 4.470 0.000 0.000 0.226 78 S C 1.797 176.425 174.600 0.046 0.000 1.000 78 S CA 0.423 58.651 58.200 0.048 0.000 0.948 78 S CB 0.430 63.667 63.200 0.062 0.000 0.870 78 S HN 0.575 nan 8.310 nan 0.000 0.497 79 G N 1.631 110.458 108.800 0.046 0.000 2.200 79 G HA2 -0.321 3.639 3.960 0.000 0.000 0.268 79 G HA3 -0.321 3.639 3.960 0.000 0.000 0.268 79 G C -0.195 174.736 174.900 0.052 0.000 0.986 79 G CA 0.695 45.821 45.100 0.044 0.000 0.677 79 G HN 0.687 nan 8.290 nan 0.000 0.532 80 E N -0.186 120.052 120.200 0.063 0.000 2.344 80 E HA 0.446 4.796 4.350 0.000 0.000 0.270 80 E C 0.295 176.943 176.600 0.080 0.000 1.021 80 E CA -0.748 55.695 56.400 0.072 0.000 0.887 80 E CB 0.885 30.631 29.700 0.077 0.000 0.997 80 E HN 0.179 nan 8.360 nan 0.000 0.429 81 L N 3.206 124.482 121.223 0.089 0.000 2.426 81 L HA 0.160 4.500 4.340 0.000 0.000 0.271 81 L C 0.058 177.002 176.870 0.123 0.000 1.169 81 L CA 0.153 55.041 54.840 0.080 0.000 0.836 81 L CB 0.830 42.943 42.059 0.091 0.000 1.112 81 L HN 0.373 nan 8.230 nan 0.000 0.465 82 V N -0.469 119.483 119.914 0.063 0.000 3.160 82 V HA 1.009 5.129 4.120 0.000 0.000 0.310 82 V C -0.599 175.525 176.094 0.050 0.000 1.181 82 V CA -1.028 61.328 62.300 0.093 0.000 1.047 82 V CB 1.653 33.512 31.823 0.059 0.000 1.068 82 V HN 0.851 nan 8.190 nan 0.000 0.441 83 A N 2.115 125.002 122.820 0.111 0.000 2.318 83 A HA 0.915 5.235 4.320 0.000 0.000 0.324 83 A C -0.683 176.932 177.584 0.053 0.000 1.170 83 A CA -0.669 51.432 52.037 0.107 0.000 0.810 83 A CB 0.777 19.901 19.000 0.207 0.000 1.198 83 A HN 0.903 nan 8.150 nan 0.000 0.484 84 I N 2.282 122.876 120.570 0.041 0.000 2.411 84 I HA 0.306 4.476 4.170 0.000 0.000 0.284 84 I C 0.017 176.188 176.117 0.089 0.000 1.012 84 I CA -0.381 60.917 61.300 -0.003 0.000 1.119 84 I CB 1.715 39.633 38.000 -0.137 0.000 1.261 84 I HN 0.657 nan 8.210 nan 0.000 0.448 85 K N 7.151 127.584 120.400 0.056 0.000 2.253 85 K HA 0.334 4.654 4.320 0.000 0.000 0.277 85 K C -0.587 176.051 176.600 0.064 0.000 1.053 85 K CA -0.614 55.745 56.287 0.121 0.000 0.892 85 K CB 1.070 33.624 32.500 0.090 0.000 1.102 85 K HN 0.463 nan 8.250 nan 0.000 0.469 86 K N 4.244 124.727 120.400 0.139 0.000 2.265 86 K HA 0.286 4.606 4.320 0.000 0.000 0.267 86 K C -1.371 175.345 176.600 0.194 0.000 0.994 86 K CA -0.694 55.641 56.287 0.080 0.000 0.860 86 K CB 1.282 33.790 32.500 0.013 0.000 1.099 86 K HN 0.324 nan 8.250 nan 0.000 0.448 87 V N 4.895 124.942 119.914 0.223 0.000 2.680 87 V HA 0.292 4.412 4.120 0.000 0.000 0.309 87 V C -0.585 175.709 176.094 0.334 0.000 1.052 87 V CA -1.158 61.310 62.300 0.280 0.000 0.908 87 V CB 1.606 33.545 31.823 0.194 0.000 1.001 87 V HN 0.685 nan 8.190 nan 0.000 0.431 88 L N 4.146 125.536 121.223 0.279 0.000 2.369 88 L HA 0.490 4.830 4.340 0.000 0.000 0.279 88 L C -0.132 176.745 176.870 0.011 0.000 1.108 88 L CA 0.695 55.544 54.840 0.017 0.000 0.852 88 L CB 0.776 42.855 42.059 0.033 0.000 1.169 88 L HN 0.841 nan 8.230 nan 0.000 0.452 89 Q N 3.067 122.851 119.800 -0.027 0.000 2.399 89 Q HA 0.396 4.736 4.340 0.000 0.000 0.276 89 Q C -1.420 174.606 176.000 0.043 0.000 1.098 89 Q CA -0.586 55.245 55.803 0.046 0.000 0.827 89 Q CB 1.694 30.498 28.738 0.111 0.000 1.386 89 Q HN 0.605 nan 8.270 nan 0.000 0.443 90 D N 1.506 121.968 120.400 0.103 0.000 2.274 90 D HA 0.194 4.835 4.640 0.000 0.000 0.239 90 D C 0.065 176.446 176.300 0.136 0.000 1.104 90 D CA -0.046 54.038 54.000 0.140 0.000 0.840 90 D CB 1.007 41.967 40.800 0.267 0.000 1.100 90 D HN 0.622 nan 8.370 nan 0.000 0.477 91 K N 2.549 122.982 120.400 0.055 0.000 2.113 91 K HA -0.178 4.142 4.320 0.000 0.000 0.208 91 K C 1.767 178.335 176.600 -0.052 0.000 1.047 91 K CA 1.130 57.417 56.287 -0.001 0.000 0.928 91 K CB 0.188 32.666 32.500 -0.036 0.000 0.716 91 K HN 0.371 nan 8.250 nan 0.000 0.446 92 R N -0.269 120.166 120.500 -0.108 0.000 2.152 92 R HA -0.039 4.301 4.340 0.000 0.000 0.232 92 R C 0.225 176.167 176.300 -0.596 0.000 1.117 92 R CA 0.841 56.712 56.100 -0.382 0.000 0.981 92 R CB -0.024 29.952 30.300 -0.540 0.000 0.870 92 R HN 0.038 nan 8.270 nan 0.000 0.451 93 F N 0.015 119.965 119.950 0.000 0.000 2.579 93 F HA 0.372 4.899 4.527 0.000 0.000 0.324 93 F C 0.254 176.061 175.800 0.011 0.000 1.058 93 F CA -1.255 56.747 58.000 0.003 0.000 0.944 93 F CB 1.122 40.123 39.000 0.002 0.000 1.245 93 F HN -0.408 nan 8.300 nan 0.000 0.477 94 K N 0.849 121.369 120.400 0.199 0.000 2.126 94 K HA 0.160 4.480 4.320 0.000 0.000 0.257 94 K C -0.412 176.251 176.600 0.104 0.000 1.007 94 K CA -0.783 55.573 56.287 0.115 0.000 0.928 94 K CB 0.589 33.130 32.500 0.069 0.000 1.013 94 K HN 0.497 nan 8.250 nan 0.000 0.473 95 N N 2.226 120.964 118.700 0.063 0.000 2.414 95 N HA 0.056 4.796 4.740 0.000 0.000 0.256 95 N C 0.464 175.961 175.510 -0.022 0.000 1.029 95 N CA 0.039 53.104 53.050 0.025 0.000 0.948 95 N CB 0.784 39.279 38.487 0.013 0.000 1.102 95 N HN 0.488 nan 8.380 nan 0.000 0.496 96 R N 2.477 122.965 120.500 -0.020 0.000 2.094 96 R HA -0.219 4.121 4.340 0.000 0.000 0.239 96 R C 1.534 177.791 176.300 -0.072 0.000 1.137 96 R CA 1.917 57.994 56.100 -0.039 0.000 0.943 96 R CB -0.151 30.132 30.300 -0.029 0.000 0.850 96 R HN 0.721 nan 8.270 nan 0.000 0.433 97 E N 0.834 120.990 120.200 -0.073 0.000 2.086 97 E HA -0.246 4.104 4.350 0.000 0.000 0.200 97 E C 2.026 178.529 176.600 -0.161 0.000 1.012 97 E CA 1.372 57.716 56.400 -0.094 0.000 0.812 97 E CB -0.139 29.510 29.700 -0.085 0.000 0.743 97 E HN 0.295 nan 8.360 nan 0.000 0.453 98 L N 0.315 121.428 121.223 -0.184 0.000 2.017 98 L HA -0.242 4.098 4.340 0.000 0.000 0.208 98 L C 2.495 179.201 176.870 -0.272 0.000 1.073 98 L CA 1.236 55.899 54.840 -0.295 0.000 0.745 98 L CB -0.220 41.626 42.059 -0.355 0.000 0.894 98 L HN 0.251 nan 8.230 nan 0.000 0.432 99 Q N 0.177 119.867 119.800 -0.184 0.000 2.030 99 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 99 Q C 2.210 178.100 176.000 -0.184 0.000 0.986 99 Q CA 2.087 57.799 55.803 -0.152 0.000 0.843 99 Q CB -0.489 28.195 28.738 -0.090 0.000 0.904 99 Q HN 0.606 nan 8.270 nan 0.000 0.420 100 I N 0.279 120.735 120.570 -0.189 0.000 2.127 100 I HA -0.298 3.872 4.170 0.000 0.000 0.241 100 I C 2.236 178.146 176.117 -0.345 0.000 1.075 100 I CA 0.977 62.129 61.300 -0.247 0.000 1.334 100 I CB -0.319 37.555 38.000 -0.209 0.000 1.040 100 I HN 0.214 nan 8.210 nan 0.000 0.405 101 M N 0.177 119.566 119.600 -0.350 0.000 2.202 101 M HA -0.194 4.286 4.480 0.000 0.000 0.262 101 M C 2.250 178.386 176.300 -0.274 0.000 1.063 101 M CA 1.713 56.794 55.300 -0.364 0.000 1.097 101 M CB -1.237 31.181 32.600 -0.303 0.000 1.382 101 M HN 0.245 nan 8.290 nan 0.000 0.413 102 R N -0.261 120.092 120.500 -0.244 0.000 2.235 102 R HA -0.049 4.291 4.340 0.000 0.000 0.213 102 R C 2.024 178.226 176.300 -0.163 0.000 1.059 102 R CA 0.669 56.666 56.100 -0.171 0.000 0.997 102 R CB -0.009 30.202 30.300 -0.148 0.000 0.884 102 R HN 0.459 nan 8.270 nan 0.000 0.462 103 K N 0.495 120.747 120.400 -0.246 0.000 2.137 103 K HA 0.083 4.403 4.320 0.000 0.000 0.202 103 K C 0.546 176.935 176.600 -0.351 0.000 1.052 103 K CA 0.419 56.510 56.287 -0.326 0.000 0.961 103 K CB 0.120 32.310 32.500 -0.517 0.000 0.741 103 K HN 0.067 nan 8.250 nan 0.000 0.452 104 L N 2.418 123.451 121.223 -0.317 0.000 2.410 104 L HA 0.096 4.436 4.340 0.000 0.000 0.273 104 L C -0.348 176.522 176.870 0.000 0.000 1.144 104 L CA -0.137 54.629 54.840 -0.123 0.000 0.863 104 L CB 0.178 42.121 42.059 -0.194 0.000 1.140 104 L HN 0.051 nan 8.230 nan 0.000 0.463 105 D N 3.111 123.596 120.400 0.142 0.000 2.323 105 D HA 0.274 4.914 4.640 0.000 0.000 0.242 105 D C -1.224 175.036 176.300 -0.068 0.000 1.347 105 D CA -0.201 53.819 54.000 0.033 0.000 0.988 105 D CB 0.619 41.444 40.800 0.041 0.000 1.314 105 D HN 0.492 nan 8.370 nan 0.000 0.564 106 H N 1.897 120.817 119.070 -0.251 0.000 3.046 106 H HA 0.154 4.710 4.556 0.000 0.000 0.363 106 H C 1.232 176.417 175.328 -0.239 0.000 1.203 106 H CA -0.445 55.352 56.048 -0.419 0.000 1.169 106 H CB 1.787 31.081 29.762 -0.780 0.000 1.851 106 H HN 0.444 nan 8.280 nan 0.000 0.546 107 C N 1.876 120.829 119.300 -0.577 0.000 2.419 107 C HA 0.071 4.531 4.460 0.000 0.000 0.283 107 C C 1.066 176.003 174.990 -0.088 0.000 1.373 107 C CA 0.722 59.560 59.018 -0.300 0.000 1.781 107 C CB -1.390 26.131 27.740 -0.366 0.000 1.886 107 C HN 0.634 nan 8.230 nan 0.000 0.520 108 N N 0.554 119.345 118.700 0.152 0.000 2.238 108 N HA 0.368 5.108 4.740 0.000 0.000 0.222 108 N C -0.532 175.048 175.510 0.116 0.000 1.133 108 N CA -0.140 52.986 53.050 0.127 0.000 0.854 108 N CB 0.352 38.913 38.487 0.122 0.000 1.041 108 N HN 0.479 nan 8.380 nan 0.000 0.510 109 I N 0.917 121.567 120.570 0.133 0.000 2.509 109 I HA 0.242 4.413 4.170 0.000 0.000 0.293 109 I C 0.249 176.418 176.117 0.086 0.000 1.020 109 I CA -0.896 60.491 61.300 0.146 0.000 1.088 109 I CB 1.813 39.904 38.000 0.152 0.000 1.267 109 I HN -0.222 nan 8.210 nan 0.000 0.430 110 V N 6.800 126.785 119.914 0.119 0.000 2.763 110 V HA 0.084 4.204 4.120 0.000 0.000 0.306 110 V C 0.582 176.689 176.094 0.021 0.000 1.059 110 V CA 0.061 62.399 62.300 0.063 0.000 1.138 110 V CB 0.883 32.760 31.823 0.090 0.000 0.940 110 V HN 0.819 nan 8.190 nan 0.000 0.489 111 R N 5.010 125.506 120.500 -0.007 0.000 2.312 111 R HA 0.409 4.749 4.340 0.000 0.000 0.311 111 R C -0.823 175.454 176.300 -0.037 0.000 1.004 111 R CA -0.881 55.198 56.100 -0.035 0.000 0.902 111 R CB 1.184 31.456 30.300 -0.046 0.000 1.073 111 R HN 0.706 nan 8.270 nan 0.000 0.457 112 L N 6.061 127.250 121.223 -0.056 0.000 2.407 112 L HA 0.187 4.527 4.340 0.000 0.000 0.282 112 L C 1.077 177.908 176.870 -0.064 0.000 1.110 112 L CA 0.423 55.240 54.840 -0.039 0.000 0.863 112 L CB 0.530 42.558 42.059 -0.052 0.000 1.207 112 L HN 0.709 nan 8.230 nan 0.000 0.454 113 R N 3.873 124.326 120.500 -0.078 0.000 2.061 113 R HA 0.021 4.361 4.340 0.000 0.000 0.230 113 R C -0.334 175.651 176.300 -0.526 0.000 1.140 113 R CA 1.512 57.427 56.100 -0.308 0.000 0.940 113 R CB -0.142 30.054 30.300 -0.173 0.000 0.839 113 R HN 0.575 nan 8.270 nan 0.000 0.429 114 Y N -1.743 118.631 120.300 0.123 0.000 2.896 114 Y HA 0.443 4.993 4.550 0.000 0.000 0.317 114 Y C -0.769 175.280 175.900 0.249 0.000 1.444 114 Y CA -1.634 56.554 58.100 0.147 0.000 1.084 114 Y CB 1.253 39.773 38.460 0.101 0.000 1.382 114 Y HN 0.021 nan 8.280 nan 0.000 0.471 115 F N 0.086 120.179 119.950 0.239 0.000 2.688 115 F HA 0.771 5.298 4.527 0.000 0.000 0.308 115 F C -1.948 173.895 175.800 0.071 0.000 1.117 115 F CA -1.681 56.308 58.000 -0.019 0.000 0.976 115 F CB 1.370 40.301 39.000 -0.116 0.000 1.291 115 F HN 0.406 nan 8.300 nan 0.000 0.439 116 F N -0.039 119.913 119.950 0.004 0.000 2.711 116 F HA 0.814 5.341 4.527 0.000 0.000 0.313 116 F C -2.310 173.417 175.800 -0.121 0.000 1.141 116 F CA -2.047 55.932 58.000 -0.036 0.000 0.941 116 F CB 1.008 40.008 39.000 -0.001 0.000 1.349 116 F HN 0.533 nan 8.300 nan 0.000 0.464 117 Y N 0.379 120.902 120.300 0.372 0.000 2.457 117 Y HA 0.715 5.265 4.550 0.000 0.000 0.333 117 Y C 0.218 176.334 175.900 0.361 0.000 1.119 117 Y CA -0.788 57.476 58.100 0.274 0.000 1.143 117 Y CB 2.157 40.733 38.460 0.193 0.000 1.230 117 Y HN 0.730 nan 8.280 nan 0.000 0.469 118 S N 0.135 116.105 115.700 0.450 0.000 2.607 118 S HA 0.363 4.833 4.470 0.000 0.000 0.303 118 S C -0.642 174.167 174.600 0.349 0.000 1.086 118 S CA -0.887 57.546 58.200 0.387 0.000 0.995 118 S CB 1.613 65.038 63.200 0.375 0.000 1.084 118 S HN 0.574 nan 8.310 nan 0.000 0.507 119 S N 1.439 117.298 115.700 0.265 0.000 2.510 119 S HA 0.399 4.869 4.470 0.000 0.000 0.279 119 S C 1.075 175.822 174.600 0.245 0.000 1.284 119 S CA -0.206 58.113 58.200 0.198 0.000 1.059 119 S CB -0.063 63.219 63.200 0.137 0.000 0.901 119 S HN 0.779 nan 8.310 nan 0.000 0.491 120 G N 3.530 112.395 108.800 0.109 0.000 2.792 120 G HA2 0.186 4.146 3.960 0.000 0.000 0.147 120 G HA3 0.186 4.146 3.960 0.000 0.000 0.147 120 G C 0.387 175.330 174.900 0.071 0.000 1.838 120 G CA 0.711 45.781 45.100 -0.050 0.000 0.980 120 G HN 0.778 nan 8.290 nan 0.000 0.436 121 E N -2.036 118.173 120.200 0.014 0.000 2.714 121 E HA 0.121 4.471 4.350 0.000 0.000 0.240 121 E C 0.272 176.886 176.600 0.023 0.000 1.102 121 E CA -0.228 56.203 56.400 0.052 0.000 1.758 121 E CB 0.571 30.320 29.700 0.083 0.000 2.849 121 E HN 0.193 nan 8.360 nan 0.000 1.071 122 K N 1.970 122.371 120.400 0.001 0.000 2.090 122 K HA 0.197 4.517 4.320 0.000 0.000 0.250 122 K C 0.844 177.442 176.600 -0.004 0.000 1.004 122 K CA -0.108 56.179 56.287 0.001 0.000 0.919 122 K CB 0.839 33.338 32.500 -0.002 0.000 1.045 122 K HN 0.023 nan 8.250 nan 0.000 0.471 123 K N 0.310 120.711 120.400 0.001 0.000 2.280 123 K HA -0.153 4.167 4.320 0.000 0.000 0.202 123 K C 0.382 176.977 176.600 -0.007 0.000 1.047 123 K CA 1.537 57.823 56.287 -0.002 0.000 0.942 123 K CB 0.120 32.619 32.500 -0.000 0.000 0.739 123 K HN 0.421 nan 8.250 nan 0.000 0.457 124 D N 1.134 121.531 120.400 -0.004 0.000 2.216 124 D HA 0.001 4.641 4.640 0.000 0.000 0.208 124 D C 0.217 176.514 176.300 -0.005 0.000 0.960 124 D CA 0.570 54.570 54.000 0.001 0.000 0.861 124 D CB 0.185 40.996 40.800 0.019 0.000 0.985 124 D HN 0.392 nan 8.370 nan 0.000 0.493 125 E N 0.505 120.688 120.200 -0.028 0.000 2.345 125 E HA 0.411 4.761 4.350 0.000 0.000 0.259 125 E C -0.501 176.038 176.600 -0.102 0.000 1.117 125 E CA -0.370 55.985 56.400 -0.075 0.000 0.913 125 E CB 2.501 32.124 29.700 -0.127 0.000 1.057 125 E HN -0.207 nan 8.360 nan 0.000 0.432 126 V N 1.289 121.106 119.914 -0.161 0.000 3.264 126 V HA 0.296 4.417 4.120 0.000 0.000 0.294 126 V C -2.137 173.832 176.094 -0.207 0.000 1.429 126 V CA -0.627 61.613 62.300 -0.100 0.000 1.053 126 V CB 1.676 33.541 31.823 0.071 0.000 1.128 126 V HN 0.651 nan 8.190 nan 0.000 0.452 127 Y N 3.598 124.007 120.300 0.181 0.000 2.335 127 Y HA 0.700 5.250 4.550 0.000 0.000 0.338 127 Y C -0.176 175.752 175.900 0.047 0.000 0.977 127 Y CA -0.577 57.591 58.100 0.114 0.000 1.114 127 Y CB 1.994 40.507 38.460 0.089 0.000 1.182 127 Y HN 0.587 nan 8.280 nan 0.000 0.463 128 L N 4.653 125.932 121.223 0.093 0.000 2.295 128 L HA 0.511 4.851 4.340 0.000 0.000 0.285 128 L C -1.334 175.374 176.870 -0.271 0.000 1.035 128 L CA -0.641 54.043 54.840 -0.259 0.000 0.806 128 L CB 0.825 42.759 42.059 -0.208 0.000 1.214 128 L HN 0.566 nan 8.230 nan 0.000 0.426 129 N N 5.045 123.409 118.700 -0.560 0.000 2.443 129 N HA 0.577 5.317 4.740 0.000 0.000 0.269 129 N C -1.536 173.668 175.510 -0.510 0.000 0.985 129 N CA -0.372 52.285 53.050 -0.655 0.000 0.921 129 N CB 1.432 39.093 38.487 -1.377 0.000 1.195 129 N HN 0.368 nan 8.380 nan 0.000 0.492 130 L N 2.082 123.160 121.223 -0.242 0.000 2.265 130 L HA 0.385 4.725 4.340 0.000 0.000 0.289 130 L C -0.402 176.443 176.870 -0.043 0.000 1.033 130 L CA -0.735 54.042 54.840 -0.104 0.000 0.814 130 L CB 1.267 43.279 42.059 -0.078 0.000 1.203 130 L HN 0.323 nan 8.230 nan 0.000 0.423 131 V N 5.749 125.688 119.914 0.042 0.000 2.320 131 V HA 0.352 4.472 4.120 0.000 0.000 0.265 131 V C 0.351 176.504 176.094 0.100 0.000 1.048 131 V CA -0.287 62.073 62.300 0.100 0.000 0.865 131 V CB 0.316 32.290 31.823 0.252 0.000 1.043 131 V HN 0.524 nan 8.190 nan 0.000 0.474 132 L N 3.069 124.335 121.223 0.072 0.000 2.331 132 L HA 0.638 4.978 4.340 0.000 0.000 0.268 132 L C 0.188 177.111 176.870 0.089 0.000 1.015 132 L CA -0.951 53.929 54.840 0.067 0.000 0.807 132 L CB 0.979 43.075 42.059 0.063 0.000 1.293 132 L HN 0.364 nan 8.230 nan 0.000 0.451 133 D N -0.121 120.321 120.400 0.070 0.000 2.382 133 D HA 0.066 4.706 4.640 0.000 0.000 0.245 133 D C -0.948 175.425 176.300 0.122 0.000 1.120 133 D CA 0.128 54.178 54.000 0.083 0.000 0.890 133 D CB 1.159 41.981 40.800 0.036 0.000 1.201 133 D HN 0.256 nan 8.370 nan 0.000 0.433 134 Y N 1.902 122.211 120.300 0.015 0.000 2.350 134 Y HA 0.308 4.858 4.550 0.000 0.000 0.340 134 Y C -0.731 175.172 175.900 0.004 0.000 1.006 134 Y CA -0.431 57.676 58.100 0.012 0.000 1.166 134 Y CB 0.643 39.113 38.460 0.018 0.000 1.168 134 Y HN 0.004 nan 8.280 nan 0.000 0.502 135 V N 9.843 129.386 119.914 -0.618 0.000 2.488 135 V HA 0.254 4.374 4.120 0.000 0.000 0.293 135 V C -1.786 173.884 176.094 -0.706 0.000 1.027 135 V CA -1.127 60.862 62.300 -0.519 0.000 0.862 135 V CB 1.772 33.442 31.823 -0.254 0.000 1.008 135 V HN 0.748 nan 8.190 nan 0.000 0.428 136 P HA 0.039 nan 4.420 nan 0.000 0.221 136 P C 0.371 177.551 177.300 -0.200 0.000 1.155 136 P CA 0.408 63.251 63.100 -0.429 0.000 0.812 136 P CB 0.902 32.468 31.700 -0.224 0.000 0.801 137 E N 1.422 121.511 120.200 -0.186 0.000 2.259 137 E HA 0.287 4.637 4.350 0.000 0.000 0.281 137 E C -0.295 176.218 176.600 -0.146 0.000 1.037 137 E CA -0.065 56.254 56.400 -0.136 0.000 0.854 137 E CB 0.298 29.920 29.700 -0.130 0.000 1.051 137 E HN 0.152 nan 8.360 nan 0.000 0.409 138 T N -0.088 114.400 114.554 -0.111 0.000 2.906 138 T HA 0.279 4.629 4.350 0.000 0.000 0.295 138 T C 0.952 175.576 174.700 -0.128 0.000 1.061 138 T CA -0.738 61.293 62.100 -0.115 0.000 1.000 138 T CB 1.230 70.074 68.868 -0.039 0.000 1.103 138 T HN 0.111 nan 8.240 nan 0.000 0.486 139 V N 1.077 120.875 119.914 -0.194 0.000 2.370 139 V HA -0.186 3.934 4.120 0.000 0.000 0.252 139 V C 2.063 178.130 176.094 -0.045 0.000 1.068 139 V CA 2.244 64.420 62.300 -0.207 0.000 1.061 139 V CB -1.237 30.455 31.823 -0.219 0.000 0.656 139 V HN 0.923 nan 8.190 nan 0.000 0.455 140 Y N 0.964 121.213 120.300 -0.085 0.000 2.224 140 Y HA -0.201 4.349 4.550 0.000 0.000 0.289 140 Y C 2.642 178.551 175.900 0.015 0.000 1.146 140 Y CA 1.780 59.867 58.100 -0.021 0.000 1.182 140 Y CB -0.224 38.220 38.460 -0.027 0.000 0.983 140 Y HN 0.104 nan 8.280 nan 0.000 0.524 141 R N -0.770 119.654 120.500 -0.127 0.000 2.066 141 R HA -0.113 4.227 4.340 0.000 0.000 0.232 141 R C 2.228 178.464 176.300 -0.107 0.000 1.131 141 R CA 1.556 57.559 56.100 -0.161 0.000 0.955 141 R CB -0.590 29.690 30.300 -0.033 0.000 0.851 141 R HN 0.249 nan 8.270 nan 0.000 0.432 142 V N 0.993 120.873 119.914 -0.057 0.000 2.332 142 V HA -0.285 3.835 4.120 0.000 0.000 0.248 142 V C 2.382 178.557 176.094 0.135 0.000 1.055 142 V CA 2.082 64.413 62.300 0.051 0.000 1.038 142 V CB -0.702 31.123 31.823 0.003 0.000 0.651 142 V HN 0.445 nan 8.190 nan 0.000 0.450 143 A N -0.299 122.517 122.820 -0.006 0.000 1.969 143 A HA -0.231 4.090 4.320 0.000 0.000 0.218 143 A C 2.416 179.990 177.584 -0.017 0.000 1.169 143 A CA 1.901 53.936 52.037 -0.004 0.000 0.635 143 A CB -0.530 18.455 19.000 -0.025 0.000 0.810 143 A HN 0.500 nan 8.150 nan 0.000 0.445 144 R N -1.444 118.950 120.500 -0.177 0.000 2.090 144 R HA -0.163 4.177 4.340 0.000 0.000 0.228 144 R C 2.114 178.417 176.300 0.006 0.000 1.110 144 R CA 1.642 57.644 56.100 -0.164 0.000 0.973 144 R CB -0.432 29.657 30.300 -0.352 0.000 0.869 144 R HN 0.727 nan 8.270 nan 0.000 0.440 145 H N -0.308 118.753 119.070 -0.015 0.000 2.253 145 H HA -0.205 4.351 4.556 0.000 0.000 0.296 145 H C 1.452 176.800 175.328 0.034 0.000 1.074 145 H CA 2.569 58.624 56.048 0.013 0.000 1.263 145 H CB -0.608 29.178 29.762 0.041 0.000 1.363 145 H HN 0.209 nan 8.280 nan 0.000 0.489 146 Y N -0.221 120.042 120.300 -0.062 0.000 2.241 146 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 146 Y C 3.212 179.056 175.900 -0.094 0.000 1.166 146 Y CA 1.507 59.549 58.100 -0.097 0.000 1.203 146 Y CB -0.719 37.758 38.460 0.028 0.000 0.977 146 Y HN 0.257 nan 8.280 nan 0.000 0.529 147 S N -0.500 115.250 115.700 0.083 0.000 2.387 147 S HA -0.123 4.347 4.470 0.000 0.000 0.226 147 S C 2.151 176.740 174.600 -0.018 0.000 1.026 147 S CA 0.869 59.090 58.200 0.035 0.000 0.972 147 S CB -0.055 63.165 63.200 0.034 0.000 0.814 147 S HN 0.398 nan 8.310 nan 0.000 0.477 148 R N 0.647 121.114 120.500 -0.056 0.000 2.092 148 R HA 0.080 4.420 4.340 0.000 0.000 0.231 148 R C 1.924 178.160 176.300 -0.108 0.000 1.119 148 R CA 1.149 57.207 56.100 -0.070 0.000 0.970 148 R CB -0.321 29.935 30.300 -0.072 0.000 0.864 148 R HN 0.354 nan 8.270 nan 0.000 0.440 149 A N 1.193 123.899 122.820 -0.190 0.000 2.268 149 A HA 0.016 4.336 4.320 0.000 0.000 0.221 149 A C 0.144 177.663 177.584 -0.108 0.000 1.287 149 A CA 0.087 52.002 52.037 -0.202 0.000 0.902 149 A CB -0.341 18.434 19.000 -0.375 0.000 0.877 149 A HN 0.245 nan 8.150 nan 0.000 0.487 150 K N -0.888 119.477 120.400 -0.059 0.000 2.938 150 K HA -0.254 4.066 4.320 0.000 0.000 0.250 150 K C 0.462 177.063 176.600 0.001 0.000 0.939 150 K CA 1.335 57.611 56.287 -0.019 0.000 0.694 150 K CB -0.961 31.529 32.500 -0.018 0.000 1.267 150 K HN 0.855 nan 8.250 nan 0.000 0.483 151 Q N -0.602 119.207 119.800 0.015 0.000 2.699 151 Q HA 0.400 4.740 4.340 0.000 0.000 0.240 151 Q C -0.624 175.473 176.000 0.161 0.000 1.033 151 Q CA -0.588 55.258 55.803 0.072 0.000 0.938 151 Q CB 2.055 30.817 28.738 0.041 0.000 1.312 151 Q HN 0.094 nan 8.270 nan 0.000 0.507 152 T N 0.663 115.350 114.554 0.221 0.000 2.861 152 T HA 0.353 4.703 4.350 0.000 0.000 0.287 152 T C -1.279 173.532 174.700 0.186 0.000 1.003 152 T CA -0.671 61.538 62.100 0.182 0.000 0.977 152 T CB 0.824 69.751 68.868 0.099 0.000 0.996 152 T HN 0.438 nan 8.240 nan 0.000 0.448 153 L N 7.747 128.948 121.223 -0.037 0.000 2.597 153 L HA 0.359 4.699 4.340 0.000 0.000 0.271 153 L C -2.173 174.645 176.870 -0.087 0.000 1.157 153 L CA -0.946 53.702 54.840 -0.320 0.000 0.928 153 L CB -0.076 41.799 42.059 -0.307 0.000 1.216 153 L HN 0.473 nan 8.230 nan 0.000 0.481 154 P HA -0.119 nan 4.420 nan 0.000 0.255 154 P C 1.060 178.293 177.300 -0.110 0.000 1.161 154 P CA 0.253 63.328 63.100 -0.042 0.000 0.768 154 P CB 0.582 32.227 31.700 -0.092 0.000 0.746 155 V N 5.307 125.174 119.914 -0.079 0.000 2.428 155 V HA -0.265 3.855 4.120 0.000 0.000 0.255 155 V C 1.767 177.783 176.094 -0.129 0.000 1.080 155 V CA 1.842 64.111 62.300 -0.051 0.000 1.083 155 V CB -0.812 31.005 31.823 -0.011 0.000 0.665 155 V HN 0.608 nan 8.190 nan 0.000 0.461 156 I N -1.475 118.947 120.570 -0.248 0.000 2.394 156 I HA -0.258 3.912 4.170 0.000 0.000 0.251 156 I C 2.124 178.058 176.117 -0.306 0.000 1.136 156 I CA 1.810 62.929 61.300 -0.301 0.000 1.425 156 I CB -0.161 37.612 38.000 -0.378 0.000 1.079 156 I HN 0.424 nan 8.210 nan 0.000 0.425 157 Y N -0.137 119.972 120.300 -0.318 0.000 2.200 157 Y HA -0.222 4.328 4.550 0.000 0.000 0.290 157 Y C 2.576 178.036 175.900 -0.734 0.000 1.137 157 Y CA 1.062 58.758 58.100 -0.672 0.000 1.163 157 Y CB -0.267 37.790 38.460 -0.671 0.000 0.988 157 Y HN -0.030 nan 8.280 nan 0.000 0.518 158 V N 0.603 120.420 119.914 -0.162 0.000 2.287 158 V HA -0.354 3.766 4.120 0.000 0.000 0.248 158 V C 2.002 178.200 176.094 0.174 0.000 1.053 158 V CA 2.056 64.378 62.300 0.037 0.000 1.027 158 V CB -0.557 31.347 31.823 0.135 0.000 0.646 158 V HN 0.395 nan 8.190 nan 0.000 0.447 159 K N -0.574 119.870 120.400 0.074 0.000 2.097 159 K HA -0.156 4.164 4.320 0.000 0.000 0.206 159 K C 2.080 178.860 176.600 0.300 0.000 1.049 159 K CA 1.208 57.571 56.287 0.126 0.000 0.933 159 K CB -0.318 32.016 32.500 -0.277 0.000 0.717 159 K HN 0.232 nan 8.250 nan 0.000 0.442 160 L N 0.351 121.624 121.223 0.082 0.000 2.056 160 L HA -0.134 4.206 4.340 0.000 0.000 0.207 160 L C 2.000 179.048 176.870 0.297 0.000 1.078 160 L CA 1.566 56.476 54.840 0.117 0.000 0.749 160 L CB -0.373 41.701 42.059 0.025 0.000 0.901 160 L HN 0.209 nan 8.230 nan 0.000 0.433 161 Y N -2.385 118.013 120.300 0.163 0.000 2.109 161 Y HA -0.294 4.256 4.550 0.000 0.000 0.285 161 Y C 2.556 178.507 175.900 0.085 0.000 1.131 161 Y CA 0.496 58.651 58.100 0.091 0.000 1.121 161 Y CB -0.262 38.234 38.460 0.060 0.000 0.987 161 Y HN 0.100 nan 8.280 nan 0.000 0.495 162 M N -0.483 119.338 119.600 0.368 0.000 2.106 162 M HA -0.284 4.196 4.480 0.000 0.000 0.259 162 M C 2.108 178.521 176.300 0.187 0.000 1.068 162 M CA 1.577 57.038 55.300 0.268 0.000 1.100 162 M CB -1.556 31.392 32.600 0.581 0.000 1.351 162 M HN 0.377 nan 8.290 nan 0.000 0.404 163 Y N 1.596 121.931 120.300 0.060 0.000 2.053 163 Y HA -0.314 4.236 4.550 0.000 0.000 0.277 163 Y C 2.485 178.310 175.900 -0.126 0.000 1.159 163 Y CA 2.283 60.170 58.100 -0.354 0.000 1.125 163 Y CB -0.522 37.720 38.460 -0.364 0.000 0.969 163 Y HN 0.361 nan 8.280 nan 0.000 0.492 164 Q N -0.607 119.236 119.800 0.072 0.000 2.135 164 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 164 Q C 2.199 178.121 176.000 -0.131 0.000 0.981 164 Q CA 1.719 57.508 55.803 -0.024 0.000 0.856 164 Q CB -0.475 28.300 28.738 0.062 0.000 0.902 164 Q HN 0.525 nan 8.270 nan 0.000 0.425 165 L N 0.021 121.145 121.223 -0.165 0.000 2.017 165 L HA -0.147 4.194 4.340 0.000 0.000 0.208 165 L C 1.898 178.569 176.870 -0.332 0.000 1.073 165 L CA 1.748 56.416 54.840 -0.287 0.000 0.745 165 L CB -0.612 41.210 42.059 -0.396 0.000 0.894 165 L HN 0.113 nan 8.230 nan 0.000 0.432 166 F N -0.552 119.294 119.950 -0.174 0.000 2.293 166 F HA -0.137 4.390 4.527 0.000 0.000 0.300 166 F C 2.733 178.388 175.800 -0.242 0.000 1.086 166 F CA 1.130 59.013 58.000 -0.195 0.000 1.375 166 F CB -0.252 38.633 39.000 -0.191 0.000 1.045 166 F HN 0.078 nan 8.300 nan 0.000 0.516 167 R N 0.432 120.831 120.500 -0.169 0.000 2.073 167 R HA -0.145 4.195 4.340 0.000 0.000 0.229 167 R C 2.549 178.744 176.300 -0.175 0.000 1.120 167 R CA 1.581 57.566 56.100 -0.191 0.000 0.967 167 R CB -0.331 29.782 30.300 -0.311 0.000 0.862 167 R HN 0.324 nan 8.270 nan 0.000 0.436 168 S N 0.331 115.918 115.700 -0.189 0.000 2.382 168 S HA -0.127 4.343 4.470 0.000 0.000 0.228 168 S C 1.945 176.463 174.600 -0.136 0.000 1.027 168 S CA 0.774 58.845 58.200 -0.215 0.000 0.991 168 S CB -0.283 62.850 63.200 -0.112 0.000 0.823 168 S HN 0.169 nan 8.310 nan 0.000 0.469 169 L N 2.073 123.186 121.223 -0.183 0.000 2.056 169 L HA 0.210 4.550 4.340 0.000 0.000 0.207 169 L C 2.997 179.642 176.870 -0.374 0.000 1.078 169 L CA 1.450 56.075 54.840 -0.358 0.000 0.749 169 L CB -1.480 40.367 42.059 -0.355 0.000 0.901 169 L HN 0.442 nan 8.230 nan 0.000 0.433 170 A N -1.615 121.129 122.820 -0.128 0.000 1.908 170 A HA -0.303 4.017 4.320 0.000 0.000 0.218 170 A C 2.299 179.933 177.584 0.083 0.000 1.181 170 A CA 1.911 53.955 52.037 0.011 0.000 0.627 170 A CB -0.981 18.071 19.000 0.086 0.000 0.818 170 A HN 0.497 nan 8.150 nan 0.000 0.445 171 Y N 1.361 121.606 120.300 -0.091 0.000 2.092 171 Y HA -0.191 4.359 4.550 0.000 0.000 0.282 171 Y C 2.198 178.191 175.900 0.155 0.000 1.126 171 Y CA 1.888 59.969 58.100 -0.031 0.000 1.111 171 Y CB -0.510 37.763 38.460 -0.312 0.000 0.987 171 Y HN 0.408 nan 8.280 nan 0.000 0.489 172 I N -1.706 118.894 120.570 0.050 0.000 2.208 172 I HA -0.314 3.856 4.170 0.000 0.000 0.245 172 I C 2.017 178.285 176.117 0.251 0.000 1.097 172 I CA 2.070 63.439 61.300 0.115 0.000 1.363 172 I CB -1.014 37.139 38.000 0.255 0.000 1.051 172 I HN 0.127 nan 8.210 nan 0.000 0.413 173 H N 1.722 120.843 119.070 0.084 0.000 2.460 173 H HA -0.130 4.426 4.556 0.000 0.000 0.297 173 H C 2.726 178.064 175.328 0.017 0.000 1.103 173 H CA 1.497 57.589 56.048 0.073 0.000 1.292 173 H CB -0.583 29.229 29.762 0.083 0.000 1.376 173 H HN 0.671 nan 8.280 nan 0.000 0.531 174 S N -0.260 115.482 115.700 0.070 0.000 2.402 174 S HA -0.134 4.336 4.470 0.000 0.000 0.229 174 S C 1.619 176.074 174.600 -0.241 0.000 1.021 174 S CA 0.777 58.900 58.200 -0.128 0.000 0.974 174 S CB -0.619 62.419 63.200 -0.269 0.000 0.800 174 S HN 0.271 nan 8.310 nan 0.000 0.484 175 F N 2.365 122.249 119.950 -0.111 0.000 2.731 175 F HA 0.401 4.928 4.527 0.000 0.000 0.304 175 F C 1.942 177.711 175.800 -0.051 0.000 1.133 175 F CA 0.091 58.030 58.000 -0.102 0.000 1.380 175 F CB -0.355 38.547 39.000 -0.162 0.000 1.079 175 F HN 0.411 nan 8.300 nan 0.000 0.550 176 G N 1.033 109.892 108.800 0.098 0.000 2.168 176 G HA2 -0.334 3.626 3.960 0.000 0.000 0.263 176 G HA3 -0.334 3.626 3.960 0.000 0.000 0.263 176 G C 0.290 175.228 174.900 0.063 0.000 0.977 176 G CA 0.070 45.202 45.100 0.054 0.000 0.659 176 G HN 0.371 nan 8.290 nan 0.000 0.533 177 I N 0.424 121.068 120.570 0.123 0.000 2.342 177 I HA 0.410 4.580 4.170 0.000 0.000 0.291 177 I C 0.756 176.977 176.117 0.173 0.000 1.010 177 I CA -0.781 60.596 61.300 0.127 0.000 1.308 177 I CB 1.465 39.543 38.000 0.129 0.000 1.400 177 I HN 0.177 nan 8.210 nan 0.000 0.488 178 C N 6.683 126.061 119.300 0.130 0.000 2.298 178 C HA 0.262 4.722 4.460 0.000 0.000 0.323 178 C C 1.793 176.901 174.990 0.196 0.000 1.284 178 C CA -0.425 58.686 59.018 0.155 0.000 1.577 178 C CB 0.043 27.839 27.740 0.093 0.000 2.249 178 C HN 0.898 nan 8.230 nan 0.000 0.497 179 H N 4.051 123.216 119.070 0.159 0.000 2.319 179 H HA -0.065 4.491 4.556 0.000 0.000 0.299 179 H C 1.440 176.758 175.328 -0.018 0.000 1.092 179 H CA 2.452 58.511 56.048 0.019 0.000 1.302 179 H CB 0.110 29.809 29.762 -0.105 0.000 1.373 179 H HN 0.898 nan 8.280 nan 0.000 0.497 180 R N -0.404 120.188 120.500 0.154 0.000 3.977 180 R HA -0.201 4.139 4.340 0.000 0.000 0.428 180 R C -0.523 175.820 176.300 0.072 0.000 1.079 180 R CA 1.186 57.334 56.100 0.079 0.000 1.269 180 R CB -1.649 28.670 30.300 0.032 0.000 1.856 180 R HN 0.381 nan 8.270 nan 0.000 0.551 181 D N 0.314 120.846 120.400 0.219 0.000 3.060 181 D HA 0.282 4.922 4.640 0.000 0.000 0.326 181 D C -0.532 175.836 176.300 0.113 0.000 1.253 181 D CA -0.257 53.819 54.000 0.126 0.000 0.737 181 D CB 0.327 41.119 40.800 -0.012 0.000 1.260 181 D HN 0.151 nan 8.370 nan 0.000 0.542 182 I N 2.456 123.025 120.570 -0.000 0.000 2.352 182 I HA 0.295 4.465 4.170 0.000 0.000 0.290 182 I C 0.226 176.137 176.117 -0.344 0.000 1.036 182 I CA -0.070 61.089 61.300 -0.235 0.000 1.336 182 I CB 0.685 38.569 38.000 -0.193 0.000 1.407 182 I HN 0.137 nan 8.210 nan 0.000 0.497 183 K N 5.301 125.412 120.400 -0.482 0.000 2.597 183 K HA 0.447 4.767 4.320 0.000 0.000 0.282 183 K C -2.914 173.423 176.600 -0.439 0.000 0.975 183 K CA -1.437 54.362 56.287 -0.812 0.000 0.867 183 K CB 1.414 33.296 32.500 -1.031 0.000 1.465 183 K HN -0.063 nan 8.250 nan 0.000 0.417 184 P HA -0.262 nan 4.420 nan 0.000 0.217 184 P C 0.787 178.055 177.300 -0.052 0.000 1.158 184 P CA 1.683 64.749 63.100 -0.056 0.000 0.887 184 P CB 0.104 31.924 31.700 0.201 0.000 0.792 185 Q N -1.117 118.615 119.800 -0.113 0.000 2.197 185 Q HA -0.142 4.198 4.340 0.000 0.000 0.207 185 Q C 1.264 177.190 176.000 -0.123 0.000 0.984 185 Q CA 1.305 57.039 55.803 -0.115 0.000 0.869 185 Q CB -0.901 27.686 28.738 -0.252 0.000 0.906 185 Q HN 0.318 nan 8.270 nan 0.000 0.426 186 N N -0.359 118.234 118.700 -0.179 0.000 2.314 186 N HA 0.111 4.851 4.740 0.000 0.000 0.200 186 N C -0.788 174.599 175.510 -0.205 0.000 1.135 186 N CA 0.238 53.178 53.050 -0.183 0.000 0.835 186 N CB 0.460 38.819 38.487 -0.213 0.000 0.989 186 N HN 0.224 nan 8.380 nan 0.000 0.478 187 L N 1.494 122.604 121.223 -0.188 0.000 2.301 187 L HA 0.414 4.754 4.340 0.000 0.000 0.278 187 L C -0.173 176.580 176.870 -0.195 0.000 1.022 187 L CA -0.467 54.250 54.840 -0.205 0.000 0.854 187 L CB 1.134 43.059 42.059 -0.224 0.000 1.226 187 L HN -0.194 nan 8.230 nan 0.000 0.429 188 L N 4.012 125.132 121.223 -0.171 0.000 2.371 188 L HA 0.403 4.743 4.340 0.000 0.000 0.272 188 L C -0.545 176.207 176.870 -0.197 0.000 1.124 188 L CA -0.548 54.191 54.840 -0.167 0.000 0.816 188 L CB 1.045 43.027 42.059 -0.129 0.000 1.129 188 L HN 0.344 nan 8.230 nan 0.000 0.448 189 L N 2.617 123.718 121.223 -0.204 0.000 2.386 189 L HA 0.378 4.718 4.340 0.000 0.000 0.271 189 L C -0.237 176.549 176.870 -0.140 0.000 0.993 189 L CA -0.246 54.471 54.840 -0.206 0.000 0.819 189 L CB 1.805 43.693 42.059 -0.286 0.000 1.294 189 L HN 0.490 nan 8.230 nan 0.000 0.414 190 D N 4.968 125.310 120.400 -0.096 0.000 2.313 190 D HA 0.202 4.842 4.640 0.000 0.000 0.239 190 D C -1.737 174.532 176.300 -0.052 0.000 1.142 190 D CA -1.565 52.394 54.000 -0.068 0.000 0.847 190 D CB 2.255 43.028 40.800 -0.044 0.000 1.082 190 D HN 0.292 nan 8.370 nan 0.000 0.480 191 P HA -0.201 nan 4.420 nan 0.000 0.216 191 P C 0.691 177.983 177.300 -0.013 0.000 1.157 191 P CA 1.195 64.269 63.100 -0.044 0.000 0.880 191 P CB 0.573 32.246 31.700 -0.046 0.000 0.791 192 D N -0.118 120.278 120.400 -0.006 0.000 2.092 192 D HA -0.102 4.538 4.640 0.000 0.000 0.203 192 D C 2.090 178.405 176.300 0.026 0.000 0.978 192 D CA 2.398 56.405 54.000 0.011 0.000 0.861 192 D CB -1.216 39.587 40.800 0.005 0.000 1.005 192 D HN 0.291 nan 8.370 nan 0.000 0.450 193 T N -1.269 113.294 114.554 0.016 0.000 3.007 193 T HA 0.195 4.545 4.350 0.000 0.000 0.270 193 T C 1.391 176.119 174.700 0.048 0.000 1.107 193 T CA 1.361 63.475 62.100 0.023 0.000 1.118 193 T CB -0.082 68.787 68.868 0.002 0.000 0.889 193 T HN 0.361 nan 8.240 nan 0.000 0.506 194 A N -0.425 122.431 122.820 0.061 0.000 2.899 194 A HA -0.093 4.227 4.320 0.000 0.000 0.257 194 A C 0.466 178.117 177.584 0.112 0.000 1.335 194 A CA 0.605 52.719 52.037 0.129 0.000 0.924 194 A CB -2.600 16.523 19.000 0.204 0.000 1.105 194 A HN 0.623 nan 8.150 nan 0.000 0.765 195 V N 0.236 120.169 119.914 0.032 0.000 2.614 195 V HA 0.466 4.586 4.120 0.000 0.000 0.291 195 V C 0.589 176.663 176.094 -0.034 0.000 1.049 195 V CA 0.679 62.981 62.300 0.003 0.000 1.038 195 V CB 1.515 33.322 31.823 -0.026 0.000 0.980 195 V HN 0.691 nan 8.190 nan 0.000 0.481 196 L N 6.007 127.209 121.223 -0.034 0.000 2.307 196 L HA 0.598 4.938 4.340 0.000 0.000 0.284 196 L C -0.317 176.511 176.870 -0.070 0.000 1.023 196 L CA -0.336 54.448 54.840 -0.094 0.000 0.810 196 L CB 1.111 43.106 42.059 -0.107 0.000 1.231 196 L HN 0.565 nan 8.230 nan 0.000 0.423 197 K N 5.173 125.524 120.400 -0.082 0.000 2.376 197 K HA 0.394 4.714 4.320 0.000 0.000 0.257 197 K C -1.265 175.304 176.600 -0.051 0.000 0.939 197 K CA -0.828 55.435 56.287 -0.041 0.000 0.809 197 K CB 2.200 34.683 32.500 -0.027 0.000 1.121 197 K HN 0.437 nan 8.250 nan 0.000 0.425 198 L N 4.432 125.642 121.223 -0.022 0.000 2.380 198 L HA 0.303 4.643 4.340 0.000 0.000 0.273 198 L C -0.288 176.615 176.870 0.053 0.000 1.138 198 L CA 0.197 54.994 54.840 -0.072 0.000 0.832 198 L CB 0.239 42.242 42.059 -0.093 0.000 1.124 198 L HN 0.920 nan 8.230 nan 0.000 0.454 199 C N 2.133 121.398 119.300 -0.058 0.000 3.308 199 C HA 0.710 5.170 4.460 0.000 0.000 0.360 199 C C -0.087 174.861 174.990 -0.070 0.000 1.695 199 C CA -0.452 58.603 59.018 0.062 0.000 1.366 199 C CB 1.161 28.925 27.740 0.041 0.000 2.121 199 C HN 0.984 nan 8.230 nan 0.000 0.442 200 D N -0.337 120.073 120.400 0.017 0.000 3.357 200 D HA -0.168 4.473 4.640 0.000 0.000 0.238 200 D C -0.530 175.596 176.300 -0.290 0.000 1.126 200 D CA 0.434 54.377 54.000 -0.096 0.000 0.984 200 D CB -1.247 39.473 40.800 -0.133 0.000 0.925 200 D HN 0.573 nan 8.370 nan 0.000 0.414 201 F N 0.167 119.992 119.950 -0.209 0.000 2.663 201 F HA 0.358 4.885 4.527 0.000 0.000 0.299 201 F C 2.320 177.930 175.800 -0.317 0.000 1.143 201 F CA 0.222 58.021 58.000 -0.335 0.000 1.387 201 F CB 0.333 39.212 39.000 -0.202 0.000 1.019 201 F HN 0.351 nan 8.300 nan 0.000 0.523 202 G N -0.694 107.964 108.800 -0.236 0.000 2.498 202 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 202 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 202 G C 1.541 176.321 174.900 -0.200 0.000 1.119 202 G CA 0.996 45.938 45.100 -0.264 0.000 0.766 202 G HN 0.372 nan 8.290 nan 0.000 0.552 203 S N -0.314 115.246 115.700 -0.234 0.000 2.526 203 S HA 0.541 5.011 4.470 0.000 0.000 0.220 203 S C 1.285 175.808 174.600 -0.130 0.000 1.017 203 S CA 0.035 58.141 58.200 -0.157 0.000 0.930 203 S CB 0.601 63.711 63.200 -0.149 0.000 0.856 203 S HN 0.605 nan 8.310 nan 0.000 0.497 204 A N 2.324 125.037 122.820 -0.177 0.000 2.492 204 A HA 0.484 4.804 4.320 0.000 0.000 0.236 204 A C 0.263 177.847 177.584 -0.000 0.000 1.078 204 A CA 0.324 52.324 52.037 -0.062 0.000 0.773 204 A CB 0.176 19.222 19.000 0.078 0.000 1.023 204 A HN 0.346 nan 8.150 nan 0.000 0.504 205 K N 0.700 121.121 120.400 0.035 0.000 2.569 205 K HA 0.267 4.587 4.320 0.000 0.000 0.259 205 K C -1.105 175.514 176.600 0.032 0.000 0.932 205 K CA -0.426 55.875 56.287 0.023 0.000 0.833 205 K CB 1.263 33.776 32.500 0.022 0.000 1.340 205 K HN 0.813 nan 8.250 nan 0.000 0.429 206 Q N 4.658 124.468 119.800 0.016 0.000 2.323 206 Q HA 0.178 4.518 4.340 0.000 0.000 0.257 206 Q C -0.763 175.239 176.000 0.003 0.000 1.022 206 Q CA -0.699 55.115 55.803 0.019 0.000 0.919 206 Q CB 0.523 29.270 28.738 0.015 0.000 1.220 206 Q HN 0.419 nan 8.270 nan 0.000 0.427 207 L N 4.221 125.443 121.223 -0.001 0.000 2.426 207 L HA 0.239 4.579 4.340 0.000 0.000 0.271 207 L C -0.419 176.432 176.870 -0.032 0.000 1.169 207 L CA 0.219 55.040 54.840 -0.032 0.000 0.836 207 L CB 1.390 43.425 42.059 -0.040 0.000 1.112 207 L HN 0.460 nan 8.230 nan 0.000 0.465 208 V N 3.928 123.813 119.914 -0.049 0.000 2.569 208 V HA 0.400 4.520 4.120 0.000 0.000 0.301 208 V C 0.171 176.234 176.094 -0.052 0.000 1.044 208 V CA -1.014 61.263 62.300 -0.038 0.000 0.874 208 V CB 1.773 33.578 31.823 -0.029 0.000 1.002 208 V HN 0.630 nan 8.190 nan 0.000 0.424 209 R N 2.720 123.194 120.500 -0.043 0.000 2.538 209 R HA 0.367 4.707 4.340 0.000 0.000 0.282 209 R C 1.384 177.658 176.300 -0.043 0.000 1.009 209 R CA 1.241 57.314 56.100 -0.045 0.000 1.063 209 R CB 0.197 30.479 30.300 -0.030 0.000 0.945 209 R HN 1.166 nan 8.270 nan 0.000 0.414 210 G N 2.600 111.369 108.800 -0.051 0.000 2.611 210 G HA2 -0.273 3.687 3.960 0.000 0.000 0.208 210 G HA3 -0.273 3.687 3.960 0.000 0.000 0.208 210 G C -0.293 174.576 174.900 -0.052 0.000 1.201 210 G CA -0.383 44.692 45.100 -0.043 0.000 0.739 210 G HN 0.606 nan 8.290 nan 0.000 0.528 211 E N 3.797 123.963 120.200 -0.057 0.000 2.265 211 E HA 0.374 4.724 4.350 0.000 0.000 0.272 211 E C -2.034 174.509 176.600 -0.095 0.000 1.067 211 E CA -1.252 55.111 56.400 -0.060 0.000 0.900 211 E CB 1.084 30.754 29.700 -0.050 0.000 1.017 211 E HN 0.393 nan 8.360 nan 0.000 0.431 212 P HA -0.033 nan 4.420 nan 0.000 0.269 212 P C -0.785 176.431 177.300 -0.140 0.000 1.209 212 P CA 0.012 63.043 63.100 -0.115 0.000 0.776 212 P CB 0.760 32.420 31.700 -0.066 0.000 0.876 213 N N 0.394 118.963 118.700 -0.217 0.000 2.238 213 N HA 0.196 4.936 4.740 0.000 0.000 0.302 213 N C -0.730 174.784 175.510 0.007 0.000 1.072 213 N CA -0.765 52.172 53.050 -0.189 0.000 0.792 213 N CB 2.226 40.395 38.487 -0.529 0.000 1.425 213 N HN 0.180 nan 8.380 nan 0.000 0.478 214 V N 1.349 121.325 119.914 0.104 0.000 2.788 214 V HA -0.003 4.118 4.120 0.000 0.000 0.307 214 V C 0.673 176.917 176.094 0.249 0.000 1.069 214 V CA 0.654 63.034 62.300 0.134 0.000 1.173 214 V CB 0.509 32.381 31.823 0.081 0.000 0.925 214 V HN 0.714 nan 8.190 nan 0.000 0.492 218 C N 1.451 120.749 119.300 -0.003 0.000 0.168 218 C HA -0.033 4.427 4.460 0.000 0.000 0.017 218 C C 0.304 175.329 174.990 0.058 0.000 0.171 218 C CA -0.239 58.801 59.018 0.037 0.000 0.499 218 C CB -2.031 25.749 27.740 0.067 0.000 3.212 218 C HN 0.987 nan 8.230 nan 0.000 1.118 219 S N 1.489 117.250 115.700 0.103 0.000 2.564 219 S HA 0.185 4.655 4.470 0.000 0.000 0.278 219 S C 1.211 175.911 174.600 0.166 0.000 1.333 219 S CA -0.056 58.210 58.200 0.110 0.000 1.048 219 S CB 0.961 64.255 63.200 0.157 0.000 0.900 219 S HN 0.808 nan 8.310 nan 0.000 0.505 220 R N 1.728 122.265 120.500 0.061 0.000 2.133 220 R HA -0.198 4.142 4.340 0.000 0.000 0.245 220 R C 1.400 177.856 176.300 0.260 0.000 1.137 220 R CA 2.013 58.176 56.100 0.105 0.000 0.947 220 R CB -0.436 29.898 30.300 0.056 0.000 0.865 220 R HN 0.851 nan 8.270 nan 0.000 0.437 221 Y N -1.728 118.592 120.300 0.034 0.000 2.403 221 Y HA -0.218 4.332 4.550 0.000 0.000 0.291 221 Y C 0.993 176.722 175.900 -0.285 0.000 1.143 221 Y CA 0.307 58.297 58.100 -0.183 0.000 1.257 221 Y CB 0.117 38.306 38.460 -0.452 0.000 0.984 221 Y HN 0.233 nan 8.280 nan 0.000 0.550 222 Y N -0.695 119.821 120.300 0.359 0.000 2.531 222 Y HA 0.221 4.771 4.550 0.000 0.000 0.249 222 Y C 0.729 176.868 175.900 0.399 0.000 1.168 222 Y CA -0.832 57.489 58.100 0.369 0.000 1.226 222 Y CB 0.065 38.660 38.460 0.225 0.000 1.177 222 Y HN -0.192 nan 8.280 nan 0.000 0.527 223 R N 2.106 122.816 120.500 0.349 0.000 2.316 223 R HA 0.495 4.835 4.340 0.000 0.000 0.314 223 R C 0.301 176.493 176.300 -0.180 0.000 1.069 223 R CA -0.162 56.002 56.100 0.108 0.000 0.959 223 R CB 0.335 30.650 30.300 0.025 0.000 0.987 223 R HN 0.256 nan 8.270 nan 0.000 0.446 224 A N 6.425 128.990 122.820 -0.426 0.000 2.507 224 A HA 0.146 4.466 4.320 0.000 0.000 0.235 224 A C -1.660 175.467 177.584 -0.762 0.000 1.070 224 A CA -1.165 50.243 52.037 -1.048 0.000 0.768 224 A CB 0.059 18.754 19.000 -0.508 0.000 1.011 224 A HN 0.713 nan 8.150 nan 0.000 0.502 225 P HA -0.211 nan 4.420 nan 0.000 0.215 225 P C 1.359 178.607 177.300 -0.086 0.000 1.157 225 P CA 1.620 64.513 63.100 -0.345 0.000 0.868 225 P CB -0.023 31.571 31.700 -0.177 0.000 0.788 226 E N 0.625 120.737 120.200 -0.147 0.000 2.130 226 E HA -0.194 4.157 4.350 0.000 0.000 0.196 226 E C 1.965 178.550 176.600 -0.026 0.000 0.998 226 E CA 1.347 57.712 56.400 -0.057 0.000 0.806 226 E CB -1.490 28.176 29.700 -0.056 0.000 0.738 226 E HN 0.282 nan 8.360 nan 0.000 0.459 227 L N 0.549 121.688 121.223 -0.141 0.000 2.093 227 L HA -0.089 4.251 4.340 0.000 0.000 0.208 227 L C 2.796 179.597 176.870 -0.114 0.000 1.085 227 L CA 0.997 55.745 54.840 -0.154 0.000 0.755 227 L CB -0.398 41.503 42.059 -0.262 0.000 0.904 227 L HN 0.055 nan 8.230 nan 0.000 0.435 228 I N -1.335 119.145 120.570 -0.150 0.000 2.756 228 I HA -0.226 3.944 4.170 0.000 0.000 0.262 228 I C 1.509 177.420 176.117 -0.342 0.000 1.225 228 I CA 1.204 62.366 61.300 -0.231 0.000 1.472 228 I CB -0.090 37.739 38.000 -0.286 0.000 1.094 228 I HN 0.144 nan 8.210 nan 0.000 0.454 229 F N 0.520 120.315 119.950 -0.259 0.000 2.693 229 F HA 0.273 4.800 4.527 0.000 0.000 0.303 229 F C 1.723 177.409 175.800 -0.190 0.000 1.097 229 F CA 0.444 58.241 58.000 -0.338 0.000 1.330 229 F CB 0.409 39.135 39.000 -0.457 0.000 1.067 229 F HN 0.146 nan 8.300 nan 0.000 0.565 230 G N 0.497 109.311 108.800 0.023 0.000 2.141 230 G HA2 -0.191 3.769 3.960 0.000 0.000 0.242 230 G HA3 -0.191 3.769 3.960 0.000 0.000 0.242 230 G C 0.401 175.362 174.900 0.101 0.000 0.982 230 G CA -0.151 44.983 45.100 0.058 0.000 0.662 230 G HN 0.605 nan 8.290 nan 0.000 0.527 231 A N 0.403 123.295 122.820 0.119 0.000 2.546 231 A HA 0.597 4.917 4.320 0.000 0.000 0.243 231 A C 1.452 179.197 177.584 0.268 0.000 1.063 231 A CA 1.759 53.894 52.037 0.164 0.000 0.757 231 A CB 0.200 19.305 19.000 0.176 0.000 0.991 231 A HN 1.665 nan 8.150 nan 0.000 0.503 232 T N -1.553 113.075 114.554 0.123 0.000 3.043 232 T HA 0.155 4.505 4.350 0.000 0.000 0.272 232 T C 0.131 174.698 174.700 -0.221 0.000 0.990 232 T CA 0.473 62.574 62.100 0.002 0.000 0.897 232 T CB 0.064 68.930 68.868 -0.003 0.000 1.111 232 T HN 0.668 nan 8.240 nan 0.000 0.529 233 D N 0.904 121.227 120.400 -0.128 0.000 2.593 233 D HA 0.097 4.737 4.640 0.000 0.000 0.241 233 D C 0.244 176.474 176.300 -0.117 0.000 1.257 233 D CA -0.681 53.225 54.000 -0.156 0.000 0.828 233 D CB -0.802 39.963 40.800 -0.059 0.000 1.049 233 D HN 0.602 nan 8.370 nan 0.000 0.490 234 Y N 1.030 121.324 120.300 -0.009 0.000 2.357 234 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 234 Y C 0.953 176.847 175.900 -0.009 0.000 1.260 234 Y CA -0.899 57.196 58.100 -0.009 0.000 1.425 234 Y CB 0.086 38.539 38.460 -0.010 0.000 1.326 234 Y HN -0.082 nan 8.280 nan 0.000 0.580 235 T N -2.305 112.388 114.554 0.231 0.000 2.889 235 T HA 0.315 4.666 4.350 0.000 0.000 0.278 235 T C 0.829 175.617 174.700 0.147 0.000 0.995 235 T CA -0.382 61.792 62.100 0.123 0.000 0.966 235 T CB 0.821 69.723 68.868 0.056 0.000 1.237 235 T HN 0.819 nan 8.240 nan 0.000 0.591 236 S N -0.200 115.499 115.700 -0.002 0.000 2.660 236 S HA -0.035 4.435 4.470 0.000 0.000 0.228 236 S C 1.757 176.346 174.600 -0.019 0.000 0.966 236 S CA 0.393 58.509 58.200 -0.140 0.000 0.940 236 S CB -1.128 61.710 63.200 -0.604 0.000 0.773 236 S HN 0.882 nan 8.310 nan 0.000 0.535 237 S N 1.934 117.689 115.700 0.092 0.000 2.607 237 S HA 0.064 4.534 4.470 0.000 0.000 0.224 237 S C 1.673 176.406 174.600 0.222 0.000 0.969 237 S CA 0.248 58.556 58.200 0.179 0.000 0.927 237 S CB -1.010 62.285 63.200 0.158 0.000 0.772 237 S HN 0.837 nan 8.310 nan 0.000 0.533 238 I N -1.179 119.494 120.570 0.171 0.000 2.676 238 I HA 0.010 4.180 4.170 0.000 0.000 0.259 238 I C 1.400 177.663 176.117 0.244 0.000 1.194 238 I CA 1.170 62.558 61.300 0.146 0.000 1.473 238 I CB -0.407 37.572 38.000 -0.035 0.000 1.096 238 I HN -0.023 nan 8.210 nan 0.000 0.443 239 D N 1.538 122.096 120.400 0.264 0.000 2.149 239 D HA -0.071 4.570 4.640 0.000 0.000 0.201 239 D C 2.506 178.988 176.300 0.304 0.000 0.972 239 D CA 1.094 55.267 54.000 0.289 0.000 0.835 239 D CB -0.058 40.982 40.800 0.401 0.000 0.966 239 D HN 0.282 nan 8.370 nan 0.000 0.476 240 V N 0.969 121.100 119.914 0.361 0.000 2.427 240 V HA -0.181 3.939 4.120 0.000 0.000 0.248 240 V C 2.150 178.451 176.094 0.346 0.000 1.051 240 V CA 1.171 63.695 62.300 0.373 0.000 1.048 240 V CB -0.420 31.604 31.823 0.335 0.000 0.666 240 V HN 0.407 nan 8.190 nan 0.000 0.456 241 W N 1.174 122.588 121.300 0.190 0.000 2.333 241 W HA -0.232 4.428 4.660 0.000 0.000 0.316 241 W C 2.477 179.120 176.519 0.207 0.000 1.215 241 W CA 2.180 59.635 57.345 0.183 0.000 1.278 241 W CB -0.621 28.928 29.460 0.148 0.000 1.154 241 W HN 0.328 nan 8.180 nan 0.000 0.486 242 S N 1.137 117.104 115.700 0.446 0.000 2.383 242 S HA -0.188 4.282 4.470 0.000 0.000 0.229 242 S C 2.125 176.828 174.600 0.171 0.000 1.030 242 S CA 1.816 60.230 58.200 0.356 0.000 1.002 242 S CB -0.844 62.541 63.200 0.308 0.000 0.829 242 S HN 0.404 nan 8.310 nan 0.000 0.467 243 A N 1.515 124.399 122.820 0.106 0.000 1.902 243 A HA 0.065 4.385 4.320 0.000 0.000 0.217 243 A C 2.362 179.969 177.584 0.039 0.000 1.181 243 A CA 1.691 53.721 52.037 -0.012 0.000 0.623 243 A CB -1.398 17.562 19.000 -0.067 0.000 0.818 243 A HN 0.526 nan 8.150 nan 0.000 0.443 244 G N -1.223 107.603 108.800 0.043 0.000 2.432 244 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 244 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 244 G C 1.503 176.342 174.900 -0.102 0.000 1.135 244 G CA 1.258 46.327 45.100 -0.052 0.000 0.767 244 G HN 0.522 nan 8.290 nan 0.000 0.550 245 C N -0.269 118.973 119.300 -0.097 0.000 2.457 245 C HA 0.053 4.513 4.460 0.000 0.000 0.278 245 C C 3.035 178.089 174.990 0.105 0.000 1.309 245 C CA 0.581 59.583 59.018 -0.027 0.000 1.735 245 C CB -0.712 27.092 27.740 0.108 0.000 1.992 245 C HN 0.300 nan 8.230 nan 0.000 0.493 246 V N 0.909 120.924 119.914 0.168 0.000 2.307 246 V HA -0.191 3.929 4.120 0.000 0.000 0.245 246 V C 2.424 178.575 176.094 0.095 0.000 1.045 246 V CA 1.647 64.043 62.300 0.159 0.000 1.024 246 V CB -0.840 31.017 31.823 0.057 0.000 0.651 246 V HN 0.545 nan 8.190 nan 0.000 0.449 247 L N 0.668 121.923 121.223 0.054 0.000 1.990 247 L HA -0.228 4.112 4.340 0.000 0.000 0.213 247 L C 2.552 179.433 176.870 0.019 0.000 1.072 247 L CA 2.683 57.544 54.840 0.035 0.000 0.755 247 L CB -0.880 41.185 42.059 0.011 0.000 0.889 247 L HN 0.373 nan 8.230 nan 0.000 0.432 248 A N -0.539 122.305 122.820 0.040 0.000 1.978 248 A HA -0.288 4.033 4.320 0.000 0.000 0.220 248 A C 2.174 179.849 177.584 0.152 0.000 1.170 248 A CA 1.868 54.012 52.037 0.177 0.000 0.636 248 A CB -0.578 18.478 19.000 0.093 0.000 0.810 248 A HN 0.662 nan 8.150 nan 0.000 0.448 249 E N -0.259 119.991 120.200 0.083 0.000 2.107 249 E HA -0.094 4.256 4.350 0.000 0.000 0.191 249 E C 1.831 178.490 176.600 0.099 0.000 0.982 249 E CA 0.756 57.208 56.400 0.086 0.000 0.809 249 E CB -0.161 29.628 29.700 0.149 0.000 0.756 249 E HN 0.653 nan 8.360 nan 0.000 0.459 250 L N 0.505 121.786 121.223 0.097 0.000 2.201 250 L HA -0.138 4.202 4.340 0.000 0.000 0.212 250 L C 2.272 179.178 176.870 0.061 0.000 1.105 250 L CA 0.607 55.494 54.840 0.078 0.000 0.775 250 L CB -0.178 41.935 42.059 0.089 0.000 0.913 250 L HN 0.245 nan 8.230 nan 0.000 0.440 251 L N -0.975 120.293 121.223 0.076 0.000 2.270 251 L HA -0.086 4.254 4.340 0.000 0.000 0.210 251 L C 2.152 179.128 176.870 0.177 0.000 1.104 251 L CA 0.671 55.558 54.840 0.078 0.000 0.804 251 L CB -0.114 41.914 42.059 -0.053 0.000 0.937 251 L HN 0.262 nan 8.230 nan 0.000 0.450 252 L N -0.905 120.427 121.223 0.181 0.000 2.357 252 L HA 0.239 4.579 4.340 0.000 0.000 0.211 252 L C 1.448 178.353 176.870 0.058 0.000 1.075 252 L CA 0.692 55.595 54.840 0.105 0.000 0.830 252 L CB -0.196 41.868 42.059 0.008 0.000 0.996 252 L HN 0.400 nan 8.230 nan 0.000 0.467 253 G N 0.771 109.608 108.800 0.062 0.000 2.132 253 G HA2 -0.211 3.749 3.960 0.000 0.000 0.234 253 G HA3 -0.211 3.749 3.960 0.000 0.000 0.234 253 G C -0.006 174.922 174.900 0.047 0.000 0.989 253 G CA 0.336 45.469 45.100 0.056 0.000 0.676 253 G HN 0.517 nan 8.290 nan 0.000 0.522 254 Q N -2.507 117.317 119.800 0.040 0.000 2.848 254 Q HA 0.495 4.835 4.340 0.000 0.000 0.288 254 Q C -3.440 172.557 176.000 -0.005 0.000 0.907 254 Q CA -1.853 53.972 55.803 0.035 0.000 0.792 254 Q CB 0.431 29.170 28.738 0.001 0.000 1.534 254 Q HN 0.078 nan 8.270 nan 0.000 0.419 255 P HA 0.052 nan 4.420 nan 0.000 0.264 255 P C 0.030 177.166 177.300 -0.273 0.000 1.193 255 P CA 0.184 63.209 63.100 -0.124 0.000 0.763 255 P CB 0.483 32.094 31.700 -0.149 0.000 0.810 256 I N 2.755 123.091 120.570 -0.391 0.000 2.353 256 I HA -0.019 4.151 4.170 0.000 0.000 0.248 256 I C 0.101 175.785 176.117 -0.721 0.000 1.119 256 I CA 1.026 61.936 61.300 -0.650 0.000 1.417 256 I CB 0.173 37.619 38.000 -0.923 0.000 1.078 256 I HN 0.155 nan 8.210 nan 0.000 0.421 257 F N 2.988 122.790 119.950 -0.248 0.000 2.453 257 F HA 0.399 4.926 4.527 0.000 0.000 0.358 257 F C -2.285 173.220 175.800 -0.491 0.000 1.129 257 F CA -2.048 55.805 58.000 -0.246 0.000 1.200 257 F CB 0.796 39.752 39.000 -0.075 0.000 1.431 257 F HN -0.028 nan 8.300 nan 0.000 0.503 258 P HA 0.176 nan 4.420 nan 0.000 0.219 258 P C 0.293 177.327 177.300 -0.443 0.000 1.847 258 P CA 0.085 62.490 63.100 -1.159 0.000 1.110 258 P CB 0.760 31.942 31.700 -0.864 0.000 1.839 259 G N 1.958 110.685 108.800 -0.121 0.000 2.483 259 G HA2 0.058 4.018 3.960 0.000 0.000 0.248 259 G HA3 0.058 4.018 3.960 0.000 0.000 0.248 259 G C 0.530 175.540 174.900 0.184 0.000 1.248 259 G CA -0.303 44.833 45.100 0.060 0.000 0.838 259 G HN 0.209 nan 8.290 nan 0.000 0.566 260 D N -0.310 120.149 120.400 0.099 0.000 2.183 260 D HA 0.003 4.643 4.640 0.000 0.000 0.205 260 D C 1.743 178.086 176.300 0.071 0.000 0.962 260 D CA 1.336 55.395 54.000 0.099 0.000 0.849 260 D CB 0.362 41.193 40.800 0.052 0.000 0.978 260 D HN 0.472 nan 8.370 nan 0.000 0.488 261 S N -1.507 114.219 115.700 0.042 0.000 2.745 261 S HA 0.552 5.022 4.470 0.000 0.000 0.306 261 S C 1.226 175.829 174.600 0.004 0.000 1.137 261 S CA -0.282 57.927 58.200 0.015 0.000 0.900 261 S CB 1.664 64.862 63.200 -0.004 0.000 1.176 261 S HN 0.007 nan 8.310 nan 0.000 0.520 262 G N -0.036 108.751 108.800 -0.022 0.000 2.448 262 G HA2 -0.009 3.951 3.960 0.000 0.000 0.218 262 G HA3 -0.009 3.951 3.960 0.000 0.000 0.218 262 G C 1.002 175.848 174.900 -0.089 0.000 1.135 262 G CA 0.831 45.901 45.100 -0.050 0.000 0.784 262 G HN 0.585 nan 8.290 nan 0.000 0.543 263 V N 0.955 120.818 119.914 -0.084 0.000 2.488 263 V HA -0.085 4.035 4.120 0.000 0.000 0.246 263 V C 2.408 178.447 176.094 -0.092 0.000 1.046 263 V CA 1.924 64.157 62.300 -0.111 0.000 1.053 263 V CB -0.112 31.659 31.823 -0.087 0.000 0.679 263 V HN 0.361 nan 8.190 nan 0.000 0.458 264 D N -0.136 120.232 120.400 -0.054 0.000 2.178 264 D HA -0.197 4.443 4.640 0.000 0.000 0.202 264 D C 2.124 178.401 176.300 -0.038 0.000 0.974 264 D CA 1.028 55.006 54.000 -0.037 0.000 0.841 264 D CB -0.014 40.779 40.800 -0.012 0.000 0.953 264 D HN 0.358 nan 8.370 nan 0.000 0.478 265 Q N -0.209 119.572 119.800 -0.032 0.000 2.124 265 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 265 Q C 1.935 177.880 176.000 -0.092 0.000 0.977 265 Q CA 0.945 56.733 55.803 -0.025 0.000 0.850 265 Q CB -0.585 28.155 28.738 0.002 0.000 0.901 265 Q HN 0.375 nan 8.270 nan 0.000 0.429 266 L N -0.764 120.384 121.223 -0.125 0.000 2.093 266 L HA -0.055 4.285 4.340 0.000 0.000 0.208 266 L C 1.981 178.787 176.870 -0.107 0.000 1.085 266 L CA 1.340 56.089 54.840 -0.150 0.000 0.755 266 L CB -0.746 41.178 42.059 -0.226 0.000 0.904 266 L HN 0.132 nan 8.230 nan 0.000 0.435 267 V N -0.077 119.786 119.914 -0.085 0.000 2.261 267 V HA -0.255 3.865 4.120 0.000 0.000 0.246 267 V C 2.675 178.743 176.094 -0.043 0.000 1.047 267 V CA 1.853 64.120 62.300 -0.054 0.000 1.015 267 V CB -0.670 31.127 31.823 -0.043 0.000 0.642 267 V HN 0.436 nan 8.190 nan 0.000 0.446 268 E N -0.054 120.124 120.200 -0.037 0.000 2.097 268 E HA -0.220 4.130 4.350 0.000 0.000 0.196 268 E C 2.156 178.758 176.600 0.004 0.000 1.000 268 E CA 1.635 58.052 56.400 0.028 0.000 0.804 268 E CB -0.342 29.409 29.700 0.084 0.000 0.740 268 E HN 0.587 nan 8.360 nan 0.000 0.454 269 I N 0.740 121.148 120.570 -0.269 0.000 2.179 269 I HA -0.251 3.919 4.170 0.000 0.000 0.242 269 I C 2.461 178.489 176.117 -0.148 0.000 1.088 269 I CA 0.971 61.953 61.300 -0.531 0.000 1.357 269 I CB -0.279 37.457 38.000 -0.440 0.000 1.051 269 I HN 0.041 nan 8.210 nan 0.000 0.409 270 I N 0.597 121.149 120.570 -0.031 0.000 2.614 270 I HA -0.254 3.916 4.170 0.000 0.000 0.258 270 I C 2.299 178.424 176.117 0.013 0.000 1.189 270 I CA 1.194 62.520 61.300 0.044 0.000 1.462 270 I CB -0.338 37.692 38.000 0.049 0.000 1.092 270 I HN 0.187 nan 8.210 nan 0.000 0.442 271 K N 0.102 120.497 120.400 -0.007 0.000 2.211 271 K HA -0.094 4.226 4.320 0.000 0.000 0.203 271 K C 1.861 178.424 176.600 -0.062 0.000 1.050 271 K CA 0.933 57.202 56.287 -0.031 0.000 0.945 271 K CB 0.201 32.674 32.500 -0.046 0.000 0.732 271 K HN 0.180 nan 8.250 nan 0.000 0.451 272 V N 0.285 120.176 119.914 -0.037 0.000 2.599 272 V HA -0.050 4.070 4.120 0.000 0.000 0.237 272 V C 1.678 177.643 176.094 -0.215 0.000 1.081 272 V CA 0.863 63.084 62.300 -0.132 0.000 1.107 272 V CB -0.041 31.753 31.823 -0.048 0.000 0.808 272 V HN 0.172 nan 8.190 nan 0.000 0.486 273 L N 0.322 121.441 121.223 -0.173 0.000 2.558 273 L HA 0.417 4.757 4.340 0.000 0.000 0.225 273 L C 1.336 178.201 176.870 -0.009 0.000 1.128 273 L CA 0.697 55.421 54.840 -0.193 0.000 0.868 273 L CB -0.917 40.909 42.059 -0.389 0.000 1.006 273 L HN 0.549 nan 8.230 nan 0.000 0.454 274 G N 0.816 109.639 108.800 0.040 0.000 2.645 274 G HA2 -0.295 3.665 3.960 0.000 0.000 0.239 274 G HA3 -0.295 3.665 3.960 0.000 0.000 0.239 274 G C 0.111 175.141 174.900 0.217 0.000 1.331 274 G CA -0.157 45.007 45.100 0.106 0.000 0.890 274 G HN 0.331 nan 8.290 nan 0.000 0.572 275 T N -0.303 114.364 114.554 0.189 0.000 2.849 275 T HA 0.668 5.019 4.350 0.000 0.000 0.284 275 T C -2.034 172.755 174.700 0.148 0.000 1.004 275 T CA -0.519 61.668 62.100 0.144 0.000 1.021 275 T CB 1.744 70.715 68.868 0.171 0.000 1.013 275 T HN 0.580 nan 8.240 nan 0.000 0.527 276 P HA 0.375 nan 4.420 nan 0.000 0.279 276 P C -0.266 177.049 177.300 0.026 0.000 1.276 276 P CA -0.584 62.355 63.100 -0.268 0.000 0.801 276 P CB 0.422 31.643 31.700 -0.799 0.000 1.127 277 T N -3.281 111.291 114.554 0.029 0.000 2.925 277 T HA 0.380 4.730 4.350 0.000 0.000 0.285 277 T C 1.132 175.865 174.700 0.056 0.000 1.021 277 T CA -0.801 61.355 62.100 0.094 0.000 1.042 277 T CB 1.085 69.999 68.868 0.076 0.000 1.037 277 T HN 0.176 nan 8.240 nan 0.000 0.481 278 R N 0.516 121.072 120.500 0.092 0.000 2.133 278 R HA -0.183 4.157 4.340 0.000 0.000 0.247 278 R C 2.298 178.599 176.300 0.001 0.000 1.151 278 R CA 2.045 58.180 56.100 0.058 0.000 0.971 278 R CB -0.332 29.997 30.300 0.048 0.000 0.866 278 R HN 0.886 nan 8.270 nan 0.000 0.447 279 E N 0.912 121.117 120.200 0.008 0.000 2.077 279 E HA -0.246 4.105 4.350 0.000 0.000 0.193 279 E C 1.894 178.479 176.600 -0.024 0.000 0.989 279 E CA 1.306 57.706 56.400 0.000 0.000 0.800 279 E CB 0.132 29.844 29.700 0.020 0.000 0.746 279 E HN 0.448 nan 8.360 nan 0.000 0.452 280 Q N 0.064 119.840 119.800 -0.040 0.000 2.083 280 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 280 Q C 2.396 178.265 176.000 -0.217 0.000 0.969 280 Q CA 1.235 56.987 55.803 -0.084 0.000 0.838 280 Q CB -0.015 28.687 28.738 -0.060 0.000 0.900 280 Q HN 0.385 nan 8.270 nan 0.000 0.436 281 I N 0.558 120.958 120.570 -0.283 0.000 2.208 281 I HA -0.308 3.862 4.170 0.000 0.000 0.245 281 I C 2.635 178.607 176.117 -0.241 0.000 1.097 281 I CA 1.144 62.198 61.300 -0.411 0.000 1.363 281 I CB -0.290 37.540 38.000 -0.284 0.000 1.051 281 I HN 0.166 nan 8.210 nan 0.000 0.413 282 R N 0.763 121.190 120.500 -0.120 0.000 2.120 282 R HA -0.174 4.166 4.340 0.000 0.000 0.234 282 R C 2.085 178.346 176.300 -0.065 0.000 1.123 282 R CA 1.271 57.333 56.100 -0.065 0.000 0.975 282 R CB 0.040 30.319 30.300 -0.034 0.000 0.866 282 R HN 0.306 nan 8.270 nan 0.000 0.446 283 E N 0.186 120.339 120.200 -0.078 0.000 2.112 283 E HA -0.131 4.219 4.350 0.000 0.000 0.190 283 E C 1.956 178.518 176.600 -0.063 0.000 0.979 283 E CA 1.184 57.555 56.400 -0.049 0.000 0.814 283 E CB -0.053 29.632 29.700 -0.024 0.000 0.762 283 E HN 0.463 nan 8.360 nan 0.000 0.460 284 M N -0.169 119.346 119.600 -0.141 0.000 2.288 284 M HA -0.037 4.443 4.480 0.000 0.000 0.266 284 M C 0.456 176.693 176.300 -0.106 0.000 1.072 284 M CA 0.647 55.856 55.300 -0.153 0.000 1.132 284 M CB 0.138 32.546 32.600 -0.321 0.000 1.386 284 M HN -0.136 nan 8.290 nan 0.000 0.432 285 N N -0.687 117.945 118.700 -0.114 0.000 3.112 285 N HA 0.183 4.923 4.740 0.000 0.000 0.231 285 N C -2.561 172.954 175.510 0.009 0.000 1.385 285 N CA -0.998 52.039 53.050 -0.022 0.000 0.790 285 N CB 1.084 39.583 38.487 0.019 0.000 1.563 285 N HN -0.285 nan 8.380 nan 0.000 0.613 286 P HA -0.076 nan 4.420 nan 0.000 0.216 286 P C 0.513 177.822 177.300 0.015 0.000 1.150 286 P CA 1.082 64.184 63.100 0.003 0.000 0.843 286 P CB 0.258 31.958 31.700 -0.000 0.000 0.787 287 N N -2.228 116.493 118.700 0.035 0.000 2.571 287 N HA -0.097 4.643 4.740 0.000 0.000 0.189 287 N C 0.177 175.719 175.510 0.053 0.000 1.154 287 N CA 0.372 53.442 53.050 0.033 0.000 0.907 287 N CB -0.309 38.201 38.487 0.039 0.000 0.977 287 N HN 0.320 nan 8.380 nan 0.000 0.449 288 Y N 0.998 121.270 120.300 -0.046 0.000 2.323 288 Y HA 0.247 4.797 4.550 0.000 0.000 0.331 288 Y C -0.330 175.509 175.900 -0.101 0.000 1.092 288 Y CA -0.156 57.918 58.100 -0.044 0.000 1.150 288 Y CB 1.196 39.658 38.460 0.004 0.000 1.200 288 Y HN -0.261 nan 8.280 nan 0.000 0.472 289 T N 6.232 120.251 114.554 -0.891 0.000 2.937 289 T HA 0.224 4.574 4.350 0.000 0.000 0.297 289 T C -1.431 172.714 174.700 -0.925 0.000 0.991 289 T CA -0.784 60.864 62.100 -0.754 0.000 0.990 289 T CB 0.993 69.460 68.868 -0.668 0.000 0.991 289 T HN 0.655 nan 8.240 nan 0.000 0.440 290 E N 2.707 122.585 120.200 -0.536 0.000 2.402 290 E HA 0.330 4.680 4.350 0.000 0.000 0.244 290 E C 0.039 176.589 176.600 -0.084 0.000 0.945 290 E CA -0.533 55.727 56.400 -0.234 0.000 0.774 290 E CB 0.314 30.107 29.700 0.156 0.000 1.296 290 E HN 0.583 nan 8.360 nan 0.000 0.414 291 F N 3.453 123.430 119.950 0.044 0.000 2.176 291 F HA -0.252 4.275 4.527 0.000 0.000 0.301 291 F C 1.117 176.930 175.800 0.022 0.000 1.071 291 F CA 1.336 59.351 58.000 0.026 0.000 1.289 291 F CB -0.145 38.855 39.000 -0.001 0.000 1.028 291 F HN 0.349 nan 8.300 nan 0.000 0.494 292 K N -0.784 119.747 120.400 0.218 0.000 2.610 292 K HA 0.524 4.844 4.320 0.000 0.000 0.278 292 K C -1.444 175.258 176.600 0.169 0.000 0.964 292 K CA -0.982 55.334 56.287 0.048 0.000 0.859 292 K CB 1.716 34.231 32.500 0.026 0.000 1.434 292 K HN -0.021 nan 8.250 nan 0.000 0.410 293 F N -1.479 118.505 119.950 0.057 0.000 2.703 293 F HA 0.543 5.070 4.527 0.000 0.000 0.308 293 F C -2.940 172.884 175.800 0.040 0.000 1.126 293 F CA -1.893 56.137 58.000 0.051 0.000 0.959 293 F CB 0.532 39.568 39.000 0.060 0.000 1.297 293 F HN 0.389 nan 8.300 nan 0.000 0.441 294 P HA 0.206 nan 4.420 nan 0.000 0.276 294 P C -1.424 176.019 177.300 0.237 0.000 1.235 294 P CA -0.070 63.118 63.100 0.147 0.000 0.772 294 P CB 1.463 33.234 31.700 0.118 0.000 0.871 295 Q N 1.751 121.636 119.800 0.141 0.000 2.259 295 Q HA 0.452 4.792 4.340 0.000 0.000 0.249 295 Q C -0.182 175.894 176.000 0.127 0.000 0.914 295 Q CA -0.570 55.339 55.803 0.177 0.000 0.904 295 Q CB 1.232 30.034 28.738 0.106 0.000 1.213 295 Q HN 0.417 nan 8.270 nan 0.000 0.428 296 I N 2.236 122.889 120.570 0.138 0.000 2.474 296 I HA 0.342 4.512 4.170 0.000 0.000 0.294 296 I C -0.159 176.014 176.117 0.092 0.000 1.005 296 I CA -0.971 60.386 61.300 0.096 0.000 1.113 296 I CB 1.569 39.621 38.000 0.086 0.000 1.289 296 I HN 0.426 nan 8.210 nan 0.000 0.436 297 K N 4.025 124.464 120.400 0.065 0.000 2.118 297 K HA 0.681 5.001 4.320 0.000 0.000 0.267 297 K C -0.252 176.368 176.600 0.034 0.000 0.991 297 K CA -0.383 55.935 56.287 0.051 0.000 0.916 297 K CB 1.394 33.913 32.500 0.031 0.000 1.041 297 K HN 0.723 nan 8.250 nan 0.000 0.455 298 A N 2.761 125.590 122.820 0.015 0.000 2.483 298 A HA 0.106 4.426 4.320 0.000 0.000 0.238 298 A C -0.504 177.043 177.584 -0.061 0.000 1.070 298 A CA 0.160 52.172 52.037 -0.041 0.000 0.770 298 A CB -0.323 18.626 19.000 -0.085 0.000 1.008 298 A HN 0.856 nan 8.150 nan 0.000 0.497 299 H N 1.457 120.406 119.070 -0.201 0.000 2.562 299 H HA 0.453 5.009 4.556 0.000 0.000 0.352 299 H C -2.384 172.800 175.328 -0.239 0.000 1.125 299 H CA -1.257 54.680 56.048 -0.186 0.000 1.379 299 H CB 0.631 30.275 29.762 -0.197 0.000 1.464 299 H HN 0.372 nan 8.280 nan 0.000 0.563 300 P HA -0.079 nan 4.420 nan 0.000 0.267 300 P C 0.014 177.303 177.300 -0.019 0.000 1.209 300 P CA 0.361 63.337 63.100 -0.207 0.000 0.763 300 P CB 0.345 31.910 31.700 -0.225 0.000 0.816 301 W N 1.827 123.157 121.300 0.049 0.000 2.342 301 W HA -0.206 4.454 4.660 0.000 0.000 0.297 301 W C 2.352 178.964 176.519 0.155 0.000 1.213 301 W CA 1.648 59.060 57.345 0.112 0.000 1.251 301 W CB -0.761 28.761 29.460 0.104 0.000 1.136 301 W HN 0.355 nan 8.180 nan 0.000 0.526 302 T N -2.297 112.460 114.554 0.338 0.000 3.007 302 T HA -0.086 4.264 4.350 0.000 0.000 0.270 302 T C 1.614 176.430 174.700 0.192 0.000 1.107 302 T CA 0.810 63.050 62.100 0.234 0.000 1.118 302 T CB -0.101 68.849 68.868 0.136 0.000 0.889 302 T HN -0.089 nan 8.240 nan 0.000 0.506 303 K N 0.699 121.194 120.400 0.158 0.000 2.262 303 K HA 0.253 4.573 4.320 0.000 0.000 0.200 303 K C 2.283 178.986 176.600 0.171 0.000 1.049 303 K CA 0.413 56.784 56.287 0.139 0.000 0.979 303 K CB -0.407 32.131 32.500 0.063 0.000 0.773 303 K HN 0.328 nan 8.250 nan 0.000 0.474 304 V N 1.029 121.044 119.914 0.169 0.000 2.407 304 V HA -0.138 3.982 4.120 0.000 0.000 0.248 304 V C 1.133 177.067 176.094 -0.266 0.000 1.055 304 V CA 1.390 63.640 62.300 -0.082 0.000 1.049 304 V CB -0.339 31.384 31.823 -0.165 0.000 0.662 304 V HN -0.013 nan 8.190 nan 0.000 0.455 305 F N -1.008 118.999 119.950 0.094 0.000 2.457 305 F HA 0.535 5.062 4.527 0.000 0.000 0.330 305 F C 0.951 176.768 175.800 0.028 0.000 1.069 305 F CA -1.050 56.973 58.000 0.038 0.000 1.009 305 F CB 0.523 39.534 39.000 0.017 0.000 1.276 305 F HN -0.212 nan 8.300 nan 0.000 0.492 306 R N 1.244 121.880 120.500 0.227 0.000 2.784 306 R HA 0.070 4.410 4.340 0.000 0.000 0.266 306 R C -1.672 174.696 176.300 0.113 0.000 1.044 306 R CA -0.982 55.193 56.100 0.125 0.000 1.151 306 R CB -0.154 30.202 30.300 0.094 0.000 1.037 306 R HN 0.321 nan 8.270 nan 0.000 0.478 307 P HA -0.134 nan 4.420 nan 0.000 0.215 307 P C 0.467 177.791 177.300 0.039 0.000 1.157 307 P CA 1.350 64.483 63.100 0.056 0.000 0.868 307 P CB 0.158 31.883 31.700 0.042 0.000 0.788 308 R N -1.095 119.426 120.500 0.034 0.000 2.357 308 R HA 0.049 4.389 4.340 0.000 0.000 0.202 308 R C 0.269 176.573 176.300 0.007 0.000 1.047 308 R CA 0.477 56.589 56.100 0.020 0.000 1.034 308 R CB -0.888 29.425 30.300 0.021 0.000 0.875 308 R HN 0.196 nan 8.270 nan 0.000 0.473 309 T N 3.961 118.520 114.554 0.008 0.000 2.853 309 T HA 0.078 4.428 4.350 0.000 0.000 0.298 309 T C -2.143 172.510 174.700 -0.078 0.000 0.978 309 T CA -0.948 61.123 62.100 -0.047 0.000 1.152 309 T CB 0.943 69.770 68.868 -0.067 0.000 0.914 309 T HN 0.102 nan 8.240 nan 0.000 0.539 310 P HA 0.107 nan 4.420 nan 0.000 0.265 310 P C -2.194 175.031 177.300 -0.125 0.000 1.193 310 P CA -1.370 61.692 63.100 -0.063 0.000 0.765 310 P CB 0.437 32.142 31.700 0.008 0.000 0.823 311 P HA -0.175 nan 4.420 nan 0.000 0.216 311 P C 1.302 178.521 177.300 -0.134 0.000 1.153 311 P CA 1.663 64.707 63.100 -0.093 0.000 0.858 311 P CB -0.052 31.623 31.700 -0.041 0.000 0.789 312 E N -0.542 119.616 120.200 -0.070 0.000 2.204 312 E HA -0.128 4.222 4.350 0.000 0.000 0.195 312 E C 2.002 178.390 176.600 -0.353 0.000 0.990 312 E CA 1.078 57.469 56.400 -0.015 0.000 0.821 312 E CB -0.467 29.348 29.700 0.192 0.000 0.750 312 E HN 0.219 nan 8.360 nan 0.000 0.477 313 A N 1.464 123.869 122.820 -0.692 0.000 1.872 313 A HA -0.107 4.213 4.320 0.000 0.000 0.214 313 A C 2.194 179.235 177.584 -0.905 0.000 1.187 313 A CA 0.767 52.021 52.037 -1.305 0.000 0.614 313 A CB -0.476 17.849 19.000 -1.125 0.000 0.826 313 A HN 0.100 nan 8.150 nan 0.000 0.442 314 I N -0.016 120.124 120.570 -0.716 0.000 2.208 314 I HA -0.297 3.873 4.170 0.000 0.000 0.245 314 I C 2.959 178.733 176.117 -0.572 0.000 1.097 314 I CA 1.067 61.967 61.300 -0.667 0.000 1.363 314 I CB -0.437 37.339 38.000 -0.374 0.000 1.051 314 I HN 0.370 nan 8.210 nan 0.000 0.413 315 A N 1.101 123.679 122.820 -0.402 0.000 1.845 315 A HA -0.228 4.092 4.320 0.000 0.000 0.215 315 A C 2.271 179.616 177.584 -0.398 0.000 1.195 315 A CA 1.671 53.535 52.037 -0.289 0.000 0.616 315 A CB -0.958 17.996 19.000 -0.077 0.000 0.832 315 A HN 0.375 nan 8.150 nan 0.000 0.443 316 L N -0.054 120.826 121.223 -0.571 0.000 2.013 316 L HA -0.219 4.121 4.340 0.000 0.000 0.212 316 L C 2.540 179.066 176.870 -0.573 0.000 1.073 316 L CA 2.389 56.713 54.840 -0.859 0.000 0.753 316 L CB -1.269 40.136 42.059 -1.089 0.000 0.890 316 L HN 0.515 nan 8.230 nan 0.000 0.432 317 C N -0.220 118.717 119.300 -0.605 0.000 2.413 317 C HA -0.171 4.289 4.460 0.000 0.000 0.276 317 C C 3.277 177.885 174.990 -0.636 0.000 1.248 317 C CA 1.510 60.202 59.018 -0.544 0.000 1.742 317 C CB -1.298 26.086 27.740 -0.592 0.000 2.017 317 C HN 0.852 nan 8.230 nan 0.000 0.481 318 S N -0.325 114.845 115.700 -0.884 0.000 2.507 318 S HA -0.011 4.459 4.470 0.000 0.000 0.235 318 S C 1.637 176.080 174.600 -0.262 0.000 0.988 318 S CA 0.768 58.449 58.200 -0.864 0.000 0.944 318 S CB -0.453 62.107 63.200 -1.066 0.000 0.762 318 S HN 0.647 nan 8.310 nan 0.000 0.526 319 R N 0.192 120.548 120.500 -0.240 0.000 2.362 319 R HA 0.446 4.786 4.340 0.000 0.000 0.227 319 R C 1.284 177.553 176.300 -0.052 0.000 0.905 319 R CA 0.133 56.175 56.100 -0.097 0.000 1.067 319 R CB -0.361 29.877 30.300 -0.102 0.000 1.078 319 R HN 0.475 nan 8.270 nan 0.000 0.516 320 L N -0.483 120.688 121.223 -0.086 0.000 2.433 320 L HA 0.248 4.588 4.340 0.000 0.000 0.200 320 L C 0.827 177.703 176.870 0.010 0.000 1.059 320 L CA 0.204 55.038 54.840 -0.011 0.000 0.835 320 L CB 0.050 42.094 42.059 -0.024 0.000 1.076 320 L HN -0.084 nan 8.230 nan 0.000 0.481 321 L N 2.152 123.316 121.223 -0.099 0.000 2.423 321 L HA 0.213 4.553 4.340 0.000 0.000 0.249 321 L C -0.295 176.705 176.870 0.216 0.000 1.276 321 L CA 0.164 54.893 54.840 -0.185 0.000 1.199 321 L CB -0.372 41.596 42.059 -0.152 0.000 1.407 321 L HN 0.193 nan 8.230 nan 0.000 0.410 322 E N 0.035 120.453 120.200 0.364 0.000 2.238 322 E HA 0.167 4.517 4.350 0.000 0.000 0.267 322 E C 0.038 176.877 176.600 0.398 0.000 0.887 322 E CA -0.635 55.958 56.400 0.322 0.000 0.769 322 E CB 2.063 31.906 29.700 0.239 0.000 1.187 322 E HN 0.271 nan 8.360 nan 0.000 0.416 323 Y N 1.098 121.555 120.300 0.261 0.000 2.145 323 Y HA -0.135 4.415 4.550 0.000 0.000 0.286 323 Y C 1.401 177.323 175.900 0.038 0.000 1.145 323 Y CA 0.743 58.898 58.100 0.092 0.000 1.148 323 Y CB 0.385 38.858 38.460 0.021 0.000 0.981 323 Y HN 0.262 nan 8.280 nan 0.000 0.507 324 T N 2.932 117.630 114.554 0.240 0.000 2.775 324 T HA 0.029 4.379 4.350 0.000 0.000 0.281 324 T C -1.820 172.962 174.700 0.137 0.000 0.908 324 T CA -1.078 61.103 62.100 0.135 0.000 1.123 324 T CB 0.766 69.701 68.868 0.112 0.000 0.879 324 T HN 0.098 nan 8.240 nan 0.000 0.547 325 P HA -0.201 nan 4.420 nan 0.000 0.218 325 P C 1.867 179.236 177.300 0.116 0.000 1.154 325 P CA 1.360 64.532 63.100 0.122 0.000 0.872 325 P CB -0.108 31.644 31.700 0.088 0.000 0.790 326 T N -3.486 111.121 114.554 0.089 0.000 2.962 326 T HA 0.019 4.369 4.350 0.000 0.000 0.270 326 T C 1.838 176.588 174.700 0.083 0.000 1.088 326 T CA 1.015 63.162 62.100 0.077 0.000 1.127 326 T CB -0.959 67.944 68.868 0.058 0.000 0.883 326 T HN 0.031 nan 8.240 nan 0.000 0.493 327 A N 1.613 124.491 122.820 0.097 0.000 2.014 327 A HA 0.175 4.495 4.320 0.000 0.000 0.218 327 A C 1.526 179.171 177.584 0.101 0.000 1.163 327 A CA 0.016 52.111 52.037 0.098 0.000 0.652 327 A CB -0.398 18.671 19.000 0.114 0.000 0.808 327 A HN 0.507 nan 8.150 nan 0.000 0.449 328 R N -0.487 120.088 120.500 0.125 0.000 2.679 328 R HA 0.279 4.619 4.340 0.000 0.000 0.268 328 R C -0.612 175.741 176.300 0.088 0.000 1.044 328 R CA -0.624 55.550 56.100 0.123 0.000 1.105 328 R CB 0.205 30.613 30.300 0.181 0.000 0.989 328 R HN 0.219 nan 8.270 nan 0.000 0.447 329 L N 1.489 122.741 121.223 0.048 0.000 2.467 329 L HA 0.049 4.389 4.340 0.000 0.000 0.270 329 L C 0.868 177.756 176.870 0.030 0.000 1.205 329 L CA 0.685 55.532 54.840 0.011 0.000 0.828 329 L CB 0.725 42.746 42.059 -0.064 0.000 1.101 329 L HN 0.774 nan 8.230 nan 0.000 0.479 330 T N -0.100 114.472 114.554 0.030 0.000 2.913 330 T HA 0.355 4.705 4.350 0.000 0.000 0.287 330 T C -1.885 172.827 174.700 0.019 0.000 1.008 330 T CA -1.687 60.456 62.100 0.072 0.000 1.067 330 T CB 1.131 70.046 68.868 0.078 0.000 0.996 330 T HN 0.426 nan 8.240 nan 0.000 0.513 331 P HA -0.106 nan 4.420 nan 0.000 0.216 331 P C 1.745 179.038 177.300 -0.011 0.000 1.154 331 P CA 1.006 64.150 63.100 0.072 0.000 0.865 331 P CB -0.030 31.732 31.700 0.103 0.000 0.789 332 L N -0.561 120.680 121.223 0.029 0.000 1.994 332 L HA -0.218 4.122 4.340 0.000 0.000 0.208 332 L C 2.412 179.279 176.870 -0.006 0.000 1.071 332 L CA 1.757 56.612 54.840 0.025 0.000 0.745 332 L CB -0.960 41.120 42.059 0.035 0.000 0.892 332 L HN 0.055 nan 8.230 nan 0.000 0.431 333 E N 0.019 120.214 120.200 -0.009 0.000 2.097 333 E HA -0.280 4.070 4.350 0.000 0.000 0.196 333 E C 2.190 178.793 176.600 0.005 0.000 1.000 333 E CA 1.302 57.704 56.400 0.003 0.000 0.804 333 E CB -0.233 29.470 29.700 0.005 0.000 0.740 333 E HN 0.544 nan 8.360 nan 0.000 0.454 334 A N 0.969 123.701 122.820 -0.145 0.000 1.877 334 A HA -0.204 4.116 4.320 0.000 0.000 0.216 334 A C 2.465 180.086 177.584 0.062 0.000 1.186 334 A CA 1.309 53.181 52.037 -0.275 0.000 0.620 334 A CB -0.952 17.291 19.000 -1.261 0.000 0.822 334 A HN 0.388 nan 8.150 nan 0.000 0.443 335 C N -0.948 118.311 119.300 -0.069 0.000 2.403 335 C HA 0.003 4.463 4.460 0.000 0.000 0.277 335 C C 3.017 178.195 174.990 0.313 0.000 1.248 335 C CA 0.959 59.945 59.018 -0.053 0.000 1.762 335 C CB -1.302 26.363 27.740 -0.126 0.000 2.014 335 C HN 0.674 nan 8.230 nan 0.000 0.486 336 A N -1.308 121.653 122.820 0.234 0.000 2.238 336 A HA 0.038 4.358 4.320 0.000 0.000 0.208 336 A C 0.851 178.590 177.584 0.258 0.000 1.177 336 A CA 0.120 52.288 52.037 0.218 0.000 0.804 336 A CB -0.773 18.281 19.000 0.090 0.000 0.823 336 A HN 0.797 nan 8.150 nan 0.000 0.482 337 H N 0.231 119.486 119.070 0.308 0.000 2.815 337 H HA 0.075 4.631 4.556 0.000 0.000 0.350 337 H C 1.489 176.936 175.328 0.199 0.000 1.080 337 H CA 0.886 57.065 56.048 0.218 0.000 1.433 337 H CB 1.070 30.947 29.762 0.191 0.000 1.432 337 H HN 0.276 nan 8.280 nan 0.000 0.592 338 S N 3.800 119.254 115.700 -0.411 0.000 2.413 338 S HA -0.257 4.213 4.470 0.000 0.000 0.237 338 S C 1.860 176.453 174.600 -0.011 0.000 1.044 338 S CA 1.582 59.651 58.200 -0.218 0.000 1.024 338 S CB -0.509 62.484 63.200 -0.345 0.000 0.829 338 S HN 0.625 nan 8.310 nan 0.000 0.475 339 F N 0.814 120.755 119.950 -0.015 0.000 2.408 339 F HA 0.055 4.582 4.527 0.000 0.000 0.300 339 F C 0.934 176.518 175.800 -0.359 0.000 1.090 339 F CA 0.883 58.770 58.000 -0.190 0.000 1.427 339 F CB -0.335 38.482 39.000 -0.304 0.000 1.070 339 F HN 0.261 nan 8.300 nan 0.000 0.549 340 F N -0.257 119.692 119.950 -0.001 0.000 2.695 340 F HA 0.127 4.654 4.527 0.000 0.000 0.303 340 F C 1.752 177.493 175.800 -0.098 0.000 1.091 340 F CA -0.271 57.663 58.000 -0.110 0.000 1.300 340 F CB -0.716 38.372 39.000 0.148 0.000 1.071 340 F HN -0.165 nan 8.300 nan 0.000 0.578 341 D N 0.857 121.280 120.400 0.038 0.000 2.133 341 D HA -0.269 4.371 4.640 0.000 0.000 0.192 341 D C 2.173 178.464 176.300 -0.015 0.000 1.001 341 D CA 1.568 55.576 54.000 0.013 0.000 0.844 341 D CB -0.301 40.487 40.800 -0.020 0.000 0.944 341 D HN 0.404 nan 8.370 nan 0.000 0.447 342 E N 0.220 120.377 120.200 -0.071 0.000 2.130 342 E HA -0.194 4.156 4.350 0.000 0.000 0.196 342 E C 2.138 178.714 176.600 -0.040 0.000 0.998 342 E CA 0.724 57.079 56.400 -0.075 0.000 0.806 342 E CB -0.160 29.463 29.700 -0.129 0.000 0.738 342 E HN 0.294 nan 8.360 nan 0.000 0.459 343 L N -0.051 121.154 121.223 -0.030 0.000 2.201 343 L HA -0.096 4.244 4.340 0.000 0.000 0.212 343 L C 2.032 178.998 176.870 0.160 0.000 1.105 343 L CA 0.843 55.680 54.840 -0.004 0.000 0.775 343 L CB -0.213 41.764 42.059 -0.135 0.000 0.913 343 L HN 0.024 nan 8.230 nan 0.000 0.440 344 R N -0.144 120.433 120.500 0.127 0.000 2.555 344 R HA 0.077 4.417 4.340 0.000 0.000 0.272 344 R C -0.466 175.912 176.300 0.130 0.000 1.089 344 R CA -0.162 55.997 56.100 0.097 0.000 1.126 344 R CB -0.182 30.104 30.300 -0.022 0.000 1.250 344 R HN 0.142 nan 8.270 nan 0.000 0.551 345 D N -0.450 120.007 120.400 0.095 0.000 2.192 345 D HA 0.187 4.827 4.640 0.000 0.000 0.246 345 D C -1.766 174.456 176.300 -0.128 0.000 1.042 345 D CA -2.434 51.570 54.000 0.006 0.000 0.847 345 D CB 1.987 42.771 40.800 -0.028 0.000 1.186 345 D HN -0.226 nan 8.370 nan 0.000 0.461 346 P HA -0.053 nan 4.420 nan 0.000 0.218 346 P C 0.376 177.535 177.300 -0.235 0.000 1.149 346 P CA 0.739 63.528 63.100 -0.519 0.000 0.817 346 P CB 0.252 31.689 31.700 -0.439 0.000 0.785 347 N N -0.808 117.806 118.700 -0.143 0.000 2.461 347 N HA -0.005 4.735 4.740 0.000 0.000 0.188 347 N C 0.385 175.850 175.510 -0.075 0.000 1.134 347 N CA 0.117 53.112 53.050 -0.093 0.000 0.878 347 N CB -0.182 38.262 38.487 -0.072 0.000 0.972 347 N HN 0.076 nan 8.380 nan 0.000 0.456 348 V N 1.862 121.732 119.914 -0.073 0.000 2.599 348 V HA 0.012 4.132 4.120 0.000 0.000 0.300 348 V C -0.038 176.026 176.094 -0.050 0.000 1.034 348 V CA 0.502 62.767 62.300 -0.058 0.000 1.115 348 V CB 0.319 32.119 31.823 -0.038 0.000 0.934 348 V HN 0.056 nan 8.190 nan 0.000 0.485 349 K N 5.402 125.769 120.400 -0.056 0.000 2.509 349 K HA 0.536 4.856 4.320 0.000 0.000 0.266 349 K C -1.056 175.511 176.600 -0.056 0.000 0.987 349 K CA -0.734 55.527 56.287 -0.044 0.000 0.868 349 K CB 2.243 34.719 32.500 -0.039 0.000 1.421 349 K HN 0.574 nan 8.250 nan 0.000 0.444 350 L N 1.729 122.934 121.223 -0.031 0.000 2.439 350 L HA 0.248 4.588 4.340 0.000 0.000 0.259 350 L C -1.370 175.483 176.870 -0.028 0.000 1.129 350 L CA -1.822 53.002 54.840 -0.026 0.000 0.803 350 L CB 0.497 42.586 42.059 0.049 0.000 1.161 350 L HN 0.349 nan 8.230 nan 0.000 0.462 351 P HA -0.129 nan 4.420 nan 0.000 0.218 351 P C 0.413 177.737 177.300 0.039 0.000 1.148 351 P CA 1.033 64.125 63.100 -0.014 0.000 0.822 351 P CB -0.012 31.684 31.700 -0.007 0.000 0.784 352 N N -1.199 117.545 118.700 0.072 0.000 2.362 352 N HA 0.112 4.852 4.740 0.000 0.000 0.204 352 N C 1.176 176.706 175.510 0.034 0.000 1.166 352 N CA 0.559 53.645 53.050 0.059 0.000 0.831 352 N CB -1.166 37.365 38.487 0.073 0.000 1.008 352 N HN 0.132 nan 8.380 nan 0.000 0.472 353 G N -0.334 108.478 108.800 0.019 0.000 2.189 353 G HA2 -0.405 3.555 3.960 0.000 0.000 0.267 353 G HA3 -0.405 3.555 3.960 0.000 0.000 0.267 353 G C 0.247 175.152 174.900 0.007 0.000 0.975 353 G CA 0.446 45.550 45.100 0.007 0.000 0.644 353 G HN 0.661 nan 8.290 nan 0.000 0.537 354 R N 0.901 121.411 120.500 0.017 0.000 2.560 354 R HA 0.415 4.755 4.340 0.000 0.000 0.270 354 R C 0.191 176.496 176.300 0.008 0.000 1.074 354 R CA -0.416 55.692 56.100 0.015 0.000 1.140 354 R CB 0.316 30.630 30.300 0.024 0.000 1.073 354 R HN 0.255 nan 8.270 nan 0.000 0.527 355 D N 0.584 120.986 120.400 0.003 0.000 2.384 355 D HA 0.029 4.669 4.640 0.000 0.000 0.244 355 D C -0.125 176.174 176.300 -0.002 0.000 1.251 355 D CA 0.281 54.279 54.000 -0.003 0.000 0.961 355 D CB 0.826 41.625 40.800 -0.002 0.000 1.116 355 D HN 0.594 nan 8.370 nan 0.000 0.484 356 T N -1.707 112.840 114.554 -0.012 0.000 2.904 356 T HA 0.413 4.763 4.350 0.000 0.000 0.290 356 T C -2.253 172.422 174.700 -0.042 0.000 1.018 356 T CA -1.413 60.673 62.100 -0.025 0.000 1.075 356 T CB 0.886 69.726 68.868 -0.047 0.000 0.986 356 T HN 0.028 nan 8.240 nan 0.000 0.523 357 P HA 0.333 nan 4.420 nan 0.000 0.273 357 P C -0.500 176.723 177.300 -0.128 0.000 1.258 357 P CA -0.527 62.533 63.100 -0.066 0.000 0.802 357 P CB -0.008 31.665 31.700 -0.046 0.000 1.040 358 A N 0.736 123.475 122.820 -0.135 0.000 2.492 358 A HA 0.199 4.519 4.320 0.000 0.000 0.254 358 A C 0.592 177.998 177.584 -0.296 0.000 1.091 358 A CA 0.308 52.233 52.037 -0.186 0.000 0.768 358 A CB -0.918 17.991 19.000 -0.152 0.000 1.028 358 A HN 0.570 nan 8.150 nan 0.000 0.498 359 L N 1.107 122.001 121.223 -0.548 0.000 2.948 359 L HA 0.235 4.576 4.340 0.000 0.000 0.259 359 L C 0.272 176.755 176.870 -0.645 0.000 1.136 359 L CA 0.359 54.782 54.840 -0.695 0.000 0.959 359 L CB 0.279 41.696 42.059 -1.071 0.000 1.370 359 L HN 0.808 nan 8.230 nan 0.000 0.552 360 F N -0.661 119.384 119.950 0.159 0.000 2.688 360 F HA 0.198 4.725 4.527 0.000 0.000 0.310 360 F C 0.882 176.876 175.800 0.323 0.000 1.098 360 F CA -0.795 57.425 58.000 0.367 0.000 1.228 360 F CB 0.071 39.219 39.000 0.248 0.000 1.042 360 F HN 0.061 nan 8.300 nan 0.000 0.557 361 N N 1.523 120.296 118.700 0.122 0.000 3.178 361 N HA 0.003 4.743 4.740 0.000 0.000 0.300 361 N C -0.813 174.703 175.510 0.011 0.000 1.242 361 N CA -0.045 53.052 53.050 0.079 0.000 1.192 361 N CB -0.847 37.619 38.487 -0.034 0.000 1.463 361 N HN 0.029 nan 8.380 nan 0.000 0.539 362 F N 0.795 120.793 119.950 0.079 0.000 2.429 362 F HA 0.204 4.731 4.527 0.000 0.000 0.348 362 F C 1.686 177.527 175.800 0.069 0.000 1.109 362 F CA -0.503 57.547 58.000 0.083 0.000 1.232 362 F CB 0.735 39.797 39.000 0.104 0.000 1.157 362 F HN 0.124 nan 8.300 nan 0.000 0.564 363 T N -1.419 113.278 114.554 0.238 0.000 2.922 363 T HA 0.193 4.543 4.350 0.000 0.000 0.285 363 T C 1.103 175.918 174.700 0.192 0.000 1.005 363 T CA -0.651 61.556 62.100 0.178 0.000 1.061 363 T CB 1.372 70.338 68.868 0.163 0.000 1.007 363 T HN 0.609 nan 8.240 nan 0.000 0.502 364 T N 1.361 115.995 114.554 0.133 0.000 2.699 364 T HA -0.206 4.144 4.350 0.000 0.000 0.268 364 T C 1.942 176.698 174.700 0.093 0.000 1.036 364 T CA 2.073 64.232 62.100 0.098 0.000 1.147 364 T CB -0.477 68.430 68.868 0.066 0.000 0.862 364 T HN 0.798 nan 8.240 nan 0.000 0.446 365 Q N 1.327 121.190 119.800 0.104 0.000 2.077 365 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 365 Q C 2.066 178.128 176.000 0.103 0.000 0.989 365 Q CA 2.026 57.867 55.803 0.064 0.000 0.853 365 Q CB -0.411 28.407 28.738 0.132 0.000 0.907 365 Q HN 0.628 nan 8.270 nan 0.000 0.418 366 E N -1.096 119.252 120.200 0.246 0.000 2.150 366 E HA -0.109 4.241 4.350 0.000 0.000 0.193 366 E C 1.290 178.040 176.600 0.251 0.000 0.985 366 E CA 0.898 57.485 56.400 0.312 0.000 0.814 366 E CB 0.070 30.009 29.700 0.397 0.000 0.752 366 E HN 0.381 nan 8.360 nan 0.000 0.466 367 L N 0.291 121.633 121.223 0.198 0.000 2.592 367 L HA 0.019 4.359 4.340 0.000 0.000 0.227 367 L C 2.118 179.019 176.870 0.053 0.000 1.127 367 L CA 0.221 55.126 54.840 0.109 0.000 0.884 367 L CB 0.193 42.289 42.059 0.062 0.000 1.065 367 L HN 0.062 nan 8.230 nan 0.000 0.457 368 S N -0.226 115.501 115.700 0.044 0.000 2.381 368 S HA -0.333 4.137 4.470 0.000 0.000 0.230 368 S C 2.206 176.809 174.600 0.004 0.000 1.052 368 S CA 1.815 60.019 58.200 0.006 0.000 1.068 368 S CB -1.109 62.070 63.200 -0.034 0.000 0.918 368 S HN 0.592 nan 8.310 nan 0.000 0.448 369 S N 1.530 117.239 115.700 0.015 0.000 2.440 369 S HA -0.046 4.424 4.470 0.000 0.000 0.238 369 S C 0.908 175.517 174.600 0.014 0.000 1.010 369 S CA 1.124 59.335 58.200 0.018 0.000 0.972 369 S CB 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8.230 nan 0.000 0.447 374 A N -0.730 122.008 122.820 -0.136 0.000 2.139 374 A HA -0.254 4.066 4.320 0.000 0.000 0.221 374 A C 2.294 179.799 177.584 -0.131 0.000 1.159 374 A CA 2.198 54.133 52.037 -0.170 0.000 0.662 374 A CB -0.738 18.193 19.000 -0.115 0.000 0.796 374 A HN 0.347 nan 8.150 nan 0.000 0.463 375 T N -0.392 114.104 114.554 -0.096 0.000 2.788 375 T HA -0.081 4.269 4.350 0.000 0.000 0.268 375 T C 1.623 176.269 174.700 -0.090 0.000 1.044 375 T CA 1.562 63.613 62.100 -0.081 0.000 1.139 375 T CB -0.224 68.608 68.868 -0.059 0.000 0.867 375 T HN 0.382 nan 8.240 nan 0.000 0.454 376 I N 0.033 120.550 120.570 -0.088 0.000 2.729 376 I HA 0.159 4.329 4.170 0.000 0.000 0.256 376 I C 2.187 178.257 176.117 -0.079 0.000 1.115 376 I CA 0.660 61.917 61.300 -0.072 0.000 1.446 376 I CB -1.176 36.803 38.000 -0.036 0.000 1.176 376 I HN 0.241 nan 8.210 nan 0.000 0.446 377 L N 0.879 122.036 121.223 -0.109 0.000 2.127 377 L HA -0.088 4.252 4.340 0.000 0.000 0.211 377 L C 0.833 177.669 176.870 -0.057 0.000 1.089 377 L CA 1.329 56.112 54.840 -0.095 0.000 0.757 377 L CB -0.304 41.491 42.059 -0.439 0.000 0.899 377 L HN 0.074 nan 8.230 nan 0.000 0.434 378 I N 0.445 120.922 120.570 -0.156 0.000 2.337 378 I HA 0.255 4.425 4.170 0.000 0.000 0.285 378 I C -2.190 173.728 176.117 -0.331 0.000 1.041 378 I CA -2.038 59.152 61.300 -0.183 0.000 1.199 378 I CB 0.984 38.944 38.000 -0.067 0.000 1.370 378 I HN -0.222 nan 8.210 nan 0.000 0.470 379 P HA 0.094 nan 4.420 nan 0.000 0.269 379 P C -2.026 174.946 177.300 -0.547 0.000 1.217 379 P CA -0.902 61.808 63.100 -0.651 0.000 0.783 379 P CB 0.142 31.176 31.700 -1.110 0.000 0.898 380 P HA -0.211 nan 4.420 nan 0.000 0.214 380 P C 1.079 178.267 177.300 -0.187 0.000 1.163 380 P CA 1.704 64.683 63.100 -0.201 0.000 0.889 380 P CB -0.612 31.029 31.700 -0.098 0.000 0.790 381 H N -1.852 117.163 119.070 -0.092 0.000 2.568 381 H HA 0.187 4.743 4.556 0.000 0.000 0.281 381 H C 1.285 176.591 175.328 -0.037 0.000 1.028 381 H CA 0.855 56.868 56.048 -0.058 0.000 1.199 381 H CB -0.840 28.889 29.762 -0.054 0.000 1.352 381 H HN 0.082 nan 8.280 nan 0.000 0.605 382 A N 1.287 123.955 122.820 -0.254 0.000 2.051 382 A HA 0.145 4.465 4.320 0.000 0.000 0.218 382 A C 2.299 179.866 177.584 -0.028 0.000 1.575 382 A CA 0.319 52.306 52.037 -0.083 0.000 0.700 382 A CB -0.244 18.657 19.000 -0.164 0.000 1.245 382 A HN 0.295 nan 8.150 nan 0.000 0.536 383 R N -0.583 119.876 120.500 -0.068 0.000 2.136 383 R HA -0.006 4.334 4.340 0.000 0.000 0.242 383 R C 0.941 177.234 176.300 -0.011 0.000 1.131 383 R CA 2.704 58.787 56.100 -0.030 0.000 0.937 383 R CB -0.824 29.446 30.300 -0.050 0.000 0.863 383 R HN 0.845 nan 8.270 nan 0.000 0.435 384 I N 0.000 120.560 120.570 -0.017 0.000 2.984 384 I HA 0.000 4.170 4.170 0.000 0.000 0.288 384 I CA 0.000 nan 61.300 nan 0.000 1.566 384 I CB 0.000 nan 38.000 nan 0.000 1.214 384 I HN 0.000 nan 8.210 nan 0.000 0.494