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 1zgq_1_F DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFMRFK VRMEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYVKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV MQKKTMGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYMAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.544 175.510 0.057 0.000 1.280 6 N CA 0.000 53.086 53.050 0.060 0.000 0.885 6 N CB 0.000 38.541 38.487 0.090 0.000 1.341 7 V N -2.188 117.766 119.914 0.067 0.000 3.235 7 V HA 0.330 4.450 4.120 -0.000 0.000 0.259 7 V C 0.953 177.045 176.094 -0.004 0.000 1.133 7 V CA 0.610 62.932 62.300 0.037 0.000 1.128 7 V CB -0.477 31.381 31.823 0.058 0.000 0.757 7 V HN 0.558 nan 8.190 nan 0.000 0.469 8 I N 2.092 122.691 120.570 0.048 0.000 2.301 8 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 8 I C 0.517 176.732 176.117 0.162 0.000 1.046 8 I CA -0.075 61.244 61.300 0.032 0.000 1.282 8 I CB 0.726 38.754 38.000 0.046 0.000 1.409 8 I HN 0.158 nan 8.210 nan 0.000 0.484 9 K N 4.833 125.280 120.400 0.078 0.000 2.117 9 K HA 0.213 4.533 4.320 -0.000 0.000 0.240 9 K C 0.876 177.629 176.600 0.255 0.000 1.031 9 K CA -0.760 55.607 56.287 0.133 0.000 0.909 9 K CB 0.964 33.504 32.500 0.067 0.000 1.097 9 K HN 0.440 nan 8.250 nan 0.000 0.492 10 E N 0.349 120.684 120.200 0.224 0.000 2.204 10 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 10 E C -0.182 176.616 176.600 0.329 0.000 0.989 10 E CA 1.061 57.630 56.400 0.282 0.000 0.824 10 E CB 0.108 29.912 29.700 0.173 0.000 0.756 10 E HN 0.333 nan 8.360 nan 0.000 0.477 11 F N 0.719 120.734 119.950 0.108 0.000 2.507 11 F HA 0.350 4.877 4.527 -0.000 0.000 0.328 11 F C -0.769 175.075 175.800 0.074 0.000 1.136 11 F CA -0.811 57.251 58.000 0.103 0.000 0.930 11 F CB 1.005 40.052 39.000 0.078 0.000 1.166 11 F HN -0.307 nan 8.300 nan 0.000 0.436 12 M N 5.945 125.349 119.600 -0.326 0.000 2.457 12 M HA 0.493 4.973 4.480 -0.000 0.000 0.300 12 M C -0.763 175.414 176.300 -0.205 0.000 1.141 12 M CA -0.524 54.631 55.300 -0.242 0.000 0.901 12 M CB 2.759 35.233 32.600 -0.210 0.000 1.687 12 M HN 0.630 nan 8.290 nan 0.000 0.449 13 R N 1.500 121.916 120.500 -0.139 0.000 2.720 13 R HA 0.868 5.208 4.340 -0.000 0.000 0.272 13 R C -1.143 175.255 176.300 0.163 0.000 0.991 13 R CA -0.524 55.547 56.100 -0.048 0.000 1.010 13 R CB 2.066 32.319 30.300 -0.078 0.000 1.141 13 R HN 0.645 nan 8.270 nan 0.000 0.494 14 F N -1.616 118.338 119.950 0.008 0.000 2.613 14 F HA 0.602 5.129 4.527 -0.000 0.000 0.310 14 F C -1.214 174.561 175.800 -0.042 0.000 1.085 14 F CA -1.212 56.766 58.000 -0.037 0.000 0.945 14 F CB 1.587 40.531 39.000 -0.093 0.000 1.298 14 F HN 0.097 nan 8.300 nan 0.000 0.455 15 K N 2.345 122.852 120.400 0.178 0.000 2.345 15 K HA 0.715 5.035 4.320 -0.000 0.000 0.255 15 K C -1.762 174.999 176.600 0.268 0.000 0.934 15 K CA -1.164 55.207 56.287 0.141 0.000 0.801 15 K CB 2.756 35.305 32.500 0.081 0.000 1.137 15 K HN 0.663 nan 8.250 nan 0.000 0.424 16 V N 3.269 123.380 119.914 0.329 0.000 2.735 16 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 16 V C -1.422 174.861 176.094 0.316 0.000 1.061 16 V CA -0.742 61.821 62.300 0.438 0.000 0.913 16 V CB 1.892 34.133 31.823 0.697 0.000 1.005 16 V HN 0.802 nan 8.190 nan 0.000 0.428 17 R N 6.133 126.814 120.500 0.302 0.000 2.575 17 R HA 0.662 5.002 4.340 -0.000 0.000 0.293 17 R C -1.482 174.960 176.300 0.236 0.000 0.983 17 R CA -0.654 55.586 56.100 0.232 0.000 0.887 17 R CB 1.914 32.306 30.300 0.153 0.000 1.184 17 R HN 0.839 nan 8.270 nan 0.000 0.445 18 M N 3.368 123.118 119.600 0.249 0.000 2.326 18 M HA 0.375 4.855 4.480 -0.000 0.000 0.306 18 M C -1.485 174.858 176.300 0.072 0.000 1.054 18 M CA -0.462 54.951 55.300 0.189 0.000 0.922 18 M CB 2.208 34.999 32.600 0.319 0.000 1.632 18 M HN 0.662 nan 8.290 nan 0.000 0.436 19 E N 2.840 123.020 120.200 -0.034 0.000 2.145 19 E HA 0.602 4.952 4.350 -0.000 0.000 0.262 19 E C -0.733 175.705 176.600 -0.271 0.000 0.883 19 E CA -0.453 55.866 56.400 -0.134 0.000 0.748 19 E CB 2.103 31.756 29.700 -0.077 0.000 1.140 19 E HN 0.889 nan 8.360 nan 0.000 0.417 20 G N 1.326 109.721 108.800 -0.675 0.000 2.733 20 G HA2 0.654 4.614 3.960 -0.000 0.000 0.288 20 G HA3 0.654 4.614 3.960 -0.000 0.000 0.288 20 G C -0.939 173.461 174.900 -0.834 0.000 1.373 20 G CA -0.455 44.151 45.100 -0.823 0.000 0.895 20 G HN 0.289 nan 8.290 nan 0.000 0.479 21 T N -0.250 114.174 114.554 -0.217 0.000 3.109 21 T HA 0.523 4.873 4.350 -0.000 0.000 0.311 21 T C -1.103 173.748 174.700 0.252 0.000 1.011 21 T CA -0.347 61.793 62.100 0.066 0.000 1.026 21 T CB 1.747 70.627 68.868 0.020 0.000 1.047 21 T HN 0.488 nan 8.240 nan 0.000 0.448 22 V N 3.780 123.851 119.914 0.262 0.000 2.482 22 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 22 V C 0.096 176.215 176.094 0.040 0.000 1.026 22 V CA -0.989 61.312 62.300 0.002 0.000 0.856 22 V CB 1.354 32.708 31.823 -0.781 0.000 1.001 22 V HN 0.989 nan 8.190 nan 0.000 0.424 23 N N 3.945 122.711 118.700 0.109 0.000 2.721 23 N HA -0.214 4.525 4.740 -0.000 0.000 0.249 23 N C 1.152 176.734 175.510 0.120 0.000 1.072 23 N CA 1.993 55.113 53.050 0.117 0.000 0.710 23 N CB -1.027 37.530 38.487 0.117 0.000 0.993 23 N HN 1.507 nan 8.380 nan 0.000 0.547 24 G N -1.780 107.091 108.800 0.118 0.000 2.217 24 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.246 24 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.246 24 G C -0.102 174.890 174.900 0.153 0.000 0.990 24 G CA 0.438 45.604 45.100 0.110 0.000 0.627 24 G HN 0.811 nan 8.290 nan 0.000 0.522 25 H N 2.082 121.236 119.070 0.139 0.000 2.723 25 H HA 0.570 5.126 4.556 -0.000 0.000 0.294 25 H C 0.366 175.881 175.328 0.312 0.000 1.079 25 H CA -0.097 56.080 56.048 0.215 0.000 1.411 25 H CB 0.387 30.308 29.762 0.266 0.000 1.439 25 H HN 0.444 nan 8.280 nan 0.000 0.474 26 E N 5.292 125.482 120.200 -0.016 0.000 2.331 26 E HA 0.275 4.624 4.350 -0.000 0.000 0.272 26 E C -0.877 175.835 176.600 0.187 0.000 1.036 26 E CA -0.460 55.959 56.400 0.033 0.000 0.864 26 E CB 1.207 30.875 29.700 -0.054 0.000 1.035 26 E HN 0.505 nan 8.360 nan 0.000 0.408 27 F N -1.058 118.956 119.950 0.107 0.000 2.668 27 F HA 0.559 5.086 4.527 -0.000 0.000 0.309 27 F C -0.961 174.918 175.800 0.132 0.000 1.117 27 F CA -1.096 56.998 58.000 0.157 0.000 0.951 27 F CB 1.492 40.665 39.000 0.288 0.000 1.323 27 F HN 0.187 nan 8.300 nan 0.000 0.451 28 E N 2.410 122.778 120.200 0.280 0.000 2.256 28 E HA 0.649 4.998 4.350 -0.000 0.000 0.268 28 E C -1.466 175.312 176.600 0.297 0.000 0.877 28 E CA -0.721 55.790 56.400 0.186 0.000 0.757 28 E CB 3.114 32.881 29.700 0.112 0.000 1.183 28 E HN 0.613 nan 8.360 nan 0.000 0.418 29 I N 2.204 122.961 120.570 0.311 0.000 2.498 29 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 29 I C -0.349 175.914 176.117 0.244 0.000 1.032 29 I CA -0.544 60.952 61.300 0.327 0.000 1.073 29 I CB 1.949 40.233 38.000 0.474 0.000 1.251 29 I HN 0.361 nan 8.210 nan 0.000 0.426 30 E N 3.455 123.758 120.200 0.171 0.000 2.256 30 E HA 0.787 5.137 4.350 -0.000 0.000 0.267 30 E C -0.559 176.088 176.600 0.078 0.000 0.892 30 E CA -0.823 55.655 56.400 0.130 0.000 0.775 30 E CB 2.942 32.702 29.700 0.100 0.000 1.207 30 E HN 0.795 nan 8.360 nan 0.000 0.420 31 G N 1.389 110.233 108.800 0.075 0.000 2.646 31 G HA2 0.419 4.378 3.960 -0.000 0.000 0.291 31 G HA3 0.419 4.378 3.960 -0.000 0.000 0.291 31 G C -1.413 173.489 174.900 0.004 0.000 1.445 31 G CA -0.595 44.514 45.100 0.014 0.000 0.814 31 G HN 0.387 nan 8.290 nan 0.000 0.495 32 E N -0.941 119.207 120.200 -0.086 0.000 2.248 32 E HA 0.636 4.986 4.350 -0.000 0.000 0.267 32 E C -0.281 176.075 176.600 -0.406 0.000 0.877 32 E CA -0.883 55.402 56.400 -0.190 0.000 0.759 32 E CB 2.622 32.247 29.700 -0.124 0.000 1.182 32 E HN 0.759 nan 8.360 nan 0.000 0.418 33 G N 1.501 109.791 108.800 -0.850 0.000 2.694 33 G HA2 0.627 4.587 3.960 -0.000 0.000 0.290 33 G HA3 0.627 4.587 3.960 -0.000 0.000 0.290 33 G C -1.330 173.017 174.900 -0.922 0.000 1.386 33 G CA -0.635 43.725 45.100 -1.234 0.000 0.872 33 G HN 0.558 nan 8.290 nan 0.000 0.475 34 E N -1.393 118.497 120.200 -0.516 0.000 2.430 34 E HA 0.780 5.130 4.350 -0.000 0.000 0.279 34 E C -0.345 176.154 176.600 -0.167 0.000 1.003 34 E CA -1.004 55.229 56.400 -0.279 0.000 0.801 34 E CB 2.231 31.832 29.700 -0.165 0.000 1.313 34 E HN 1.571 nan 8.360 nan 0.000 0.459 35 G N 0.364 109.024 108.800 -0.232 0.000 2.313 35 G HA2 0.283 4.243 3.960 -0.000 0.000 0.296 35 G HA3 0.283 4.243 3.960 -0.000 0.000 0.296 35 G C -1.643 173.296 174.900 0.063 0.000 1.356 35 G CA -1.150 43.912 45.100 -0.063 0.000 0.833 35 G HN 0.374 nan 8.290 nan 0.000 0.552 36 R N 1.094 121.595 120.500 0.003 0.000 2.239 36 R HA 0.333 4.673 4.340 -0.000 0.000 0.332 36 R C -1.979 174.396 176.300 0.125 0.000 0.988 36 R CA -1.592 54.565 56.100 0.094 0.000 0.859 36 R CB 2.258 32.615 30.300 0.096 0.000 1.148 36 R HN 0.195 nan 8.270 nan 0.000 0.482 37 P HA -0.156 nan 4.420 nan 0.000 0.216 37 P C 0.276 177.398 177.300 -0.295 0.000 1.150 37 P CA 1.359 64.276 63.100 -0.305 0.000 0.837 37 P CB 0.145 31.470 31.700 -0.626 0.000 0.786 38 Y N -1.085 119.246 120.300 0.052 0.000 2.511 38 Y HA 0.091 4.641 4.550 -0.000 0.000 0.279 38 Y C 2.043 178.008 175.900 0.107 0.000 1.157 38 Y CA 0.541 58.684 58.100 0.071 0.000 1.300 38 Y CB -0.312 38.184 38.460 0.061 0.000 1.052 38 Y HN 0.040 nan 8.280 nan 0.000 0.529 39 E N -0.849 119.504 120.200 0.254 0.000 2.431 39 E HA 0.172 4.521 4.350 -0.000 0.000 0.200 39 E C 1.154 177.929 176.600 0.291 0.000 0.995 39 E CA 0.449 57.021 56.400 0.288 0.000 0.915 39 E CB 0.437 30.377 29.700 0.399 0.000 0.930 39 E HN 0.405 nan 8.360 nan 0.000 0.496 40 G N 2.930 111.863 108.800 0.221 0.000 2.204 40 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 40 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 40 G C -0.273 174.763 174.900 0.227 0.000 1.062 40 G CA 0.530 45.734 45.100 0.174 0.000 0.798 40 G HN 0.434 nan 8.290 nan 0.000 0.496 41 H N -1.585 117.555 119.070 0.118 0.000 3.038 41 H HA 0.686 5.241 4.556 -0.000 0.000 0.362 41 H C -0.611 174.766 175.328 0.082 0.000 1.167 41 H CA -0.515 55.562 56.048 0.048 0.000 1.197 41 H CB 1.040 30.885 29.762 0.139 0.000 1.840 41 H HN 0.603 nan 8.280 nan 0.000 0.540 42 N N 0.673 119.346 118.700 -0.046 0.000 2.494 42 N HA 0.538 5.278 4.740 -0.000 0.000 0.270 42 N C -1.432 174.127 175.510 0.082 0.000 1.285 42 N CA -0.751 52.243 53.050 -0.093 0.000 0.812 42 N CB 2.660 40.874 38.487 -0.455 0.000 1.557 42 N HN 0.783 nan 8.380 nan 0.000 0.487 43 T N -2.063 112.563 114.554 0.121 0.000 2.916 43 T HA 0.764 5.114 4.350 -0.000 0.000 0.292 43 T C -1.117 173.612 174.700 0.049 0.000 1.055 43 T CA -0.851 61.352 62.100 0.172 0.000 1.009 43 T CB 1.669 70.653 68.868 0.192 0.000 1.118 43 T HN 0.616 nan 8.240 nan 0.000 0.497 44 V N 0.477 120.437 119.914 0.078 0.000 2.969 44 V HA 0.714 4.834 4.120 -0.000 0.000 0.304 44 V C -1.660 174.435 176.094 0.001 0.000 1.192 44 V CA -0.881 61.413 62.300 -0.011 0.000 0.962 44 V CB 2.220 34.153 31.823 0.183 0.000 1.045 44 V HN 1.137 nan 8.190 nan 0.000 0.428 45 K N 6.148 126.507 120.400 -0.068 0.000 2.358 45 K HA 0.704 5.024 4.320 -0.000 0.000 0.260 45 K C -1.650 174.902 176.600 -0.080 0.000 0.956 45 K CA -0.668 55.582 56.287 -0.061 0.000 0.834 45 K CB 1.260 33.722 32.500 -0.064 0.000 1.102 45 K HN 0.535 nan 8.250 nan 0.000 0.431 46 L N 3.226 124.394 121.223 -0.090 0.000 2.330 46 L HA 0.567 4.907 4.340 -0.000 0.000 0.271 46 L C -0.502 176.334 176.870 -0.057 0.000 1.013 46 L CA -0.639 54.148 54.840 -0.088 0.000 0.816 46 L CB 1.391 43.398 42.059 -0.087 0.000 1.287 46 L HN 0.697 nan 8.230 nan 0.000 0.435 47 K N 0.870 121.277 120.400 0.012 0.000 2.507 47 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 47 K C -1.468 175.201 176.600 0.116 0.000 0.943 47 K CA -0.537 55.767 56.287 0.029 0.000 0.794 47 K CB 2.272 34.781 32.500 0.015 0.000 1.188 47 K HN 0.316 nan 8.250 nan 0.000 0.428 48 V N 4.436 124.431 119.914 0.135 0.000 2.387 48 V HA 0.026 4.146 4.120 -0.000 0.000 0.260 48 V C 1.420 177.605 176.094 0.151 0.000 1.054 48 V CA 0.015 62.438 62.300 0.205 0.000 0.967 48 V CB 0.430 32.383 31.823 0.218 0.000 1.036 48 V HN 1.041 nan 8.190 nan 0.000 0.481 49 T N 1.575 116.222 114.554 0.156 0.000 2.942 49 T HA 0.069 4.419 4.350 -0.000 0.000 0.265 49 T C 0.631 175.401 174.700 0.117 0.000 1.062 49 T CA 0.527 62.697 62.100 0.116 0.000 1.139 49 T CB 0.362 69.292 68.868 0.103 0.000 0.883 49 T HN 0.479 nan 8.240 nan 0.000 0.468 50 K N -0.588 119.904 120.400 0.154 0.000 2.523 50 K HA 0.489 4.809 4.320 -0.000 0.000 0.257 50 K C 0.240 176.967 176.600 0.212 0.000 0.932 50 K CA -0.117 56.257 56.287 0.144 0.000 0.812 50 K CB 1.511 34.076 32.500 0.109 0.000 1.326 50 K HN 0.200 nan 8.250 nan 0.000 0.433 51 G N 1.321 110.235 108.800 0.190 0.000 2.159 51 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.256 51 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.256 51 G C 0.233 175.339 174.900 0.343 0.000 0.977 51 G CA -0.055 45.212 45.100 0.278 0.000 0.652 51 G HN 0.841 nan 8.290 nan 0.000 0.531 52 G N 0.524 109.454 108.800 0.216 0.000 2.420 52 G HA2 0.680 4.640 3.960 -0.000 0.000 0.284 52 G HA3 0.680 4.640 3.960 -0.000 0.000 0.284 52 G C -1.226 173.735 174.900 0.102 0.000 1.177 52 G CA -0.408 44.777 45.100 0.140 0.000 0.841 52 G HN 0.339 nan 8.290 nan 0.000 0.527 53 P HA 0.281 nan 4.420 nan 0.000 0.284 53 P C -0.156 177.086 177.300 -0.097 0.000 1.253 53 P CA -0.499 62.595 63.100 -0.009 0.000 0.800 53 P CB 1.487 33.175 31.700 -0.021 0.000 0.961 54 L N 4.733 125.826 121.223 -0.216 0.000 2.455 54 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 54 L C -1.047 175.495 176.870 -0.547 0.000 1.174 54 L CA -1.247 53.275 54.840 -0.530 0.000 0.869 54 L CB 0.194 41.689 42.059 -0.940 0.000 1.130 54 L HN 0.313 nan 8.230 nan 0.000 0.474 55 P HA 0.065 nan 4.420 nan 0.000 0.256 55 P C -0.679 176.535 177.300 -0.143 0.000 1.384 55 P CA 0.215 63.157 63.100 -0.263 0.000 0.879 55 P CB -0.162 31.409 31.700 -0.215 0.000 1.403 56 F N -2.336 117.445 119.950 -0.282 0.000 2.664 56 F HA 0.804 5.331 4.527 -0.000 0.000 0.317 56 F C -0.621 174.999 175.800 -0.301 0.000 1.108 56 F CA -2.205 55.614 58.000 -0.301 0.000 0.957 56 F CB 0.465 39.250 39.000 -0.357 0.000 1.365 56 F HN -0.206 nan 8.300 nan 0.000 0.475 57 A N 2.605 125.322 122.820 -0.171 0.000 2.524 57 A HA 0.024 4.344 4.320 -0.000 0.000 0.250 57 A C 0.742 178.211 177.584 -0.193 0.000 1.078 57 A CA -0.206 51.690 52.037 -0.236 0.000 0.761 57 A CB -0.315 18.583 19.000 -0.171 0.000 1.012 57 A HN 1.074 nan 8.150 nan 0.000 0.500 58 W N 2.696 123.712 121.300 -0.473 0.000 2.363 58 W HA -0.170 4.490 4.660 -0.000 0.000 0.296 58 W C 0.473 176.987 176.519 -0.008 0.000 1.212 58 W CA 2.011 59.178 57.345 -0.297 0.000 1.260 58 W CB -0.148 29.092 29.460 -0.367 0.000 1.131 58 W HN 0.855 nan 8.180 nan 0.000 0.530 59 D N 1.232 121.656 120.400 0.039 0.000 2.203 59 D HA -0.260 4.380 4.640 -0.000 0.000 0.199 59 D C 1.934 178.421 176.300 0.313 0.000 0.997 59 D CA 2.298 56.355 54.000 0.094 0.000 0.863 59 D CB -0.708 39.968 40.800 -0.207 0.000 0.928 59 D HN 0.523 nan 8.370 nan 0.000 0.458 60 I N -2.537 118.190 120.570 0.262 0.000 2.830 60 I HA -0.078 4.091 4.170 -0.000 0.000 0.263 60 I C 1.818 178.183 176.117 0.413 0.000 1.230 60 I CA 0.777 62.409 61.300 0.553 0.000 1.480 60 I CB -0.180 38.104 38.000 0.474 0.000 1.095 60 I HN -0.100 nan 8.210 nan 0.000 0.455 61 L N 0.968 122.187 121.223 -0.007 0.000 2.408 61 L HA 0.053 4.393 4.340 -0.000 0.000 0.215 61 L C 2.837 179.545 176.870 -0.269 0.000 1.081 61 L CA 0.820 55.445 54.840 -0.359 0.000 0.840 61 L CB -0.448 41.165 42.059 -0.744 0.000 1.002 61 L HN 0.366 nan 8.230 nan 0.000 0.468 62 S N 0.840 116.570 115.700 0.050 0.000 2.374 62 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 62 S C -0.870 173.897 174.600 0.278 0.000 1.037 62 S CA 0.956 59.384 58.200 0.380 0.000 1.024 62 S CB -1.813 61.744 63.200 0.595 0.000 0.861 62 S HN 0.242 nan 8.310 nan 0.000 0.456 63 P HA 0.231 nan 4.420 nan 0.000 0.255 63 P C 0.409 177.719 177.300 0.018 0.000 1.357 63 P CA 0.259 63.381 63.100 0.036 0.000 0.839 63 P CB 0.209 31.886 31.700 -0.038 0.000 1.356 64 Q N -1.626 118.123 119.800 -0.085 0.000 2.281 64 Q HA 0.235 4.575 4.340 -0.000 0.000 0.215 64 Q C 0.461 176.428 176.000 -0.054 0.000 0.867 64 Q CA 0.226 56.020 55.803 -0.014 0.000 0.940 64 Q CB 0.060 28.728 28.738 -0.116 0.000 1.111 64 Q HN 0.325 nan 8.270 nan 0.000 0.513 70 K N 0.864 121.230 120.400 -0.057 0.000 2.589 70 K HA 0.193 4.513 4.320 -0.000 0.000 0.192 70 K C 1.452 177.993 176.600 -0.097 0.000 1.029 70 K CA 0.447 56.672 56.287 -0.103 0.000 1.031 70 K CB -0.078 32.260 32.500 -0.270 0.000 0.821 70 K HN 0.528 nan 8.250 nan 0.000 0.502 71 V N 0.052 119.954 119.914 -0.020 0.000 3.306 71 V HA -0.095 4.025 4.120 -0.000 0.000 0.264 71 V C 0.672 176.592 176.094 -0.290 0.000 1.149 71 V CA 0.797 62.979 62.300 -0.198 0.000 1.143 71 V CB -0.369 31.261 31.823 -0.320 0.000 0.767 71 V HN 0.198 nan 8.190 nan 0.000 0.476 72 Y N -0.441 119.759 120.300 -0.168 0.000 2.461 72 Y HA 0.320 4.869 4.550 -0.000 0.000 0.277 72 Y C 0.941 176.781 175.900 -0.099 0.000 1.182 72 Y CA -0.206 57.818 58.100 -0.126 0.000 1.276 72 Y CB 0.050 38.461 38.460 -0.081 0.000 1.087 72 Y HN 0.031 nan 8.280 nan 0.000 0.519 73 V N 1.785 121.711 119.914 0.020 0.000 2.508 73 V HA -0.004 4.116 4.120 -0.000 0.000 0.281 73 V C 0.400 176.505 176.094 0.019 0.000 1.041 73 V CA -1.043 61.249 62.300 -0.012 0.000 1.016 73 V CB 1.003 32.788 31.823 -0.064 0.000 0.984 73 V HN 0.119 nan 8.190 nan 0.000 0.478 74 K N 4.228 124.616 120.400 -0.020 0.000 2.378 74 K HA 0.203 4.523 4.320 -0.000 0.000 0.288 74 K C -0.702 175.856 176.600 -0.069 0.000 1.057 74 K CA -0.191 56.107 56.287 0.018 0.000 0.971 74 K CB 0.043 32.574 32.500 0.050 0.000 0.975 74 K HN 0.781 nan 8.250 nan 0.000 0.475 75 H N 4.045 123.104 119.070 -0.018 0.000 2.495 75 H HA 0.330 4.885 4.556 -0.000 0.000 0.348 75 H C -1.970 173.345 175.328 -0.022 0.000 1.113 75 H CA -1.467 54.550 56.048 -0.052 0.000 1.195 75 H CB 1.304 31.000 29.762 -0.110 0.000 1.521 75 H HN 0.596 nan 8.280 nan 0.000 0.509 76 P HA 0.110 nan 4.420 nan 0.000 0.276 76 P C 0.335 177.669 177.300 0.058 0.000 1.252 76 P CA -0.407 62.730 63.100 0.062 0.000 0.802 76 P CB 1.122 32.850 31.700 0.047 0.000 1.035 77 A N 1.644 124.500 122.820 0.061 0.000 1.986 77 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 77 A C 1.583 179.189 177.584 0.036 0.000 1.171 77 A CA 2.110 54.176 52.037 0.048 0.000 0.640 77 A CB -1.189 17.839 19.000 0.047 0.000 0.811 77 A HN 0.712 nan 8.150 nan 0.000 0.451 78 D N -0.758 119.676 120.400 0.055 0.000 2.355 78 D HA 0.050 4.690 4.640 -0.000 0.000 0.218 78 D C 0.421 176.737 176.300 0.027 0.000 1.004 78 D CA 0.190 54.231 54.000 0.069 0.000 0.880 78 D CB -0.249 40.634 40.800 0.138 0.000 0.911 78 D HN 0.462 nan 8.370 nan 0.000 0.528 79 I N 1.460 121.998 120.570 -0.054 0.000 2.354 79 I HA 0.236 4.406 4.170 -0.000 0.000 0.286 79 I C -2.443 173.556 176.117 -0.197 0.000 1.007 79 I CA -2.349 58.834 61.300 -0.195 0.000 1.167 79 I CB 1.814 39.576 38.000 -0.397 0.000 1.320 79 I HN -0.418 nan 8.210 nan 0.000 0.458 80 P HA -0.067 nan 4.420 nan 0.000 0.261 80 P C -0.431 176.678 177.300 -0.318 0.000 1.203 80 P CA 0.070 63.065 63.100 -0.176 0.000 0.767 80 P CB 0.333 31.972 31.700 -0.102 0.000 0.785 81 D N 3.022 123.206 120.400 -0.359 0.000 2.551 81 D HA -0.031 4.609 4.640 -0.000 0.000 0.223 81 D C 0.966 177.075 176.300 -0.317 0.000 1.144 81 D CA -0.250 53.395 54.000 -0.592 0.000 1.025 81 D CB -0.288 40.227 40.800 -0.474 0.000 1.085 81 D HN 0.338 nan 8.370 nan 0.000 0.506 82 Y N 3.191 123.254 120.300 -0.395 0.000 2.139 82 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 82 Y C 1.763 177.471 175.900 -0.321 0.000 1.179 82 Y CA 1.883 59.812 58.100 -0.285 0.000 1.161 82 Y CB 0.256 38.567 38.460 -0.248 0.000 0.970 82 Y HN 0.193 nan 8.280 nan 0.000 0.511 83 K N -0.334 119.819 120.400 -0.411 0.000 2.217 83 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 83 K C 2.078 178.531 176.600 -0.245 0.000 1.051 83 K CA 1.290 57.189 56.287 -0.647 0.000 0.952 83 K CB -0.041 31.925 32.500 -0.889 0.000 0.736 83 K HN 0.294 nan 8.250 nan 0.000 0.453 84 K N 0.633 120.935 120.400 -0.163 0.000 2.098 84 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 84 K C 1.827 178.483 176.600 0.094 0.000 1.051 84 K CA 0.627 56.923 56.287 0.015 0.000 0.957 84 K CB 0.113 32.548 32.500 -0.107 0.000 0.738 84 K HN 0.043 nan 8.250 nan 0.000 0.447 85 L N 1.452 122.645 121.223 -0.049 0.000 2.456 85 L HA -0.098 4.242 4.340 -0.000 0.000 0.224 85 L C 2.223 179.036 176.870 -0.095 0.000 1.148 85 L CA 0.700 55.511 54.840 -0.048 0.000 0.825 85 L CB -0.358 41.653 42.059 -0.081 0.000 0.937 85 L HN 0.220 nan 8.230 nan 0.000 0.450 86 S N -0.958 114.632 115.700 -0.183 0.000 2.461 86 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 86 S C 0.651 175.090 174.600 -0.268 0.000 1.005 86 S CA -0.151 57.868 58.200 -0.302 0.000 0.942 86 S CB -0.321 62.604 63.200 -0.460 0.000 0.776 86 S HN 0.121 nan 8.310 nan 0.000 0.514 87 F N 2.978 122.942 119.950 0.023 0.000 2.382 87 F HA 0.368 4.894 4.527 -0.000 0.000 0.331 87 F C -0.807 175.024 175.800 0.052 0.000 1.121 87 F CA -2.067 55.985 58.000 0.087 0.000 1.183 87 F CB 0.569 39.669 39.000 0.166 0.000 1.207 87 F HN -0.056 nan 8.300 nan 0.000 0.555 88 P HA -0.145 nan 4.420 nan 0.000 0.222 88 P C 0.749 178.152 177.300 0.171 0.000 1.147 88 P CA 1.288 64.556 63.100 0.280 0.000 0.790 88 P CB 0.275 32.070 31.700 0.160 0.000 0.780 89 E N 0.241 120.447 120.200 0.010 0.000 2.051 89 E HA 0.109 4.459 4.350 -0.000 0.000 0.192 89 E C 1.419 177.896 176.600 -0.207 0.000 0.991 89 E CA 1.499 57.857 56.400 -0.070 0.000 0.799 89 E CB -0.819 28.830 29.700 -0.084 0.000 0.748 89 E HN 0.384 nan 8.360 nan 0.000 0.449 90 G N -0.835 107.628 108.800 -0.561 0.000 2.610 90 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.304 90 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.304 90 G C -0.582 174.062 174.900 -0.427 0.000 1.309 90 G CA -0.492 44.017 45.100 -0.984 0.000 0.906 90 G HN 0.392 nan 8.290 nan 0.000 0.521 91 F N -1.729 117.949 119.950 -0.453 0.000 2.664 91 F HA 0.915 5.442 4.527 -0.000 0.000 0.317 91 F C -0.532 175.244 175.800 -0.040 0.000 1.108 91 F CA -1.425 56.454 58.000 -0.201 0.000 0.957 91 F CB 1.657 40.557 39.000 -0.165 0.000 1.365 91 F HN 0.566 nan 8.300 nan 0.000 0.475 92 K N 2.299 122.724 120.400 0.041 0.000 2.270 92 K HA 0.374 4.694 4.320 -0.000 0.000 0.255 92 K C -1.672 175.039 176.600 0.184 0.000 0.936 92 K CA -0.748 55.497 56.287 -0.070 0.000 0.809 92 K CB 2.173 34.639 32.500 -0.056 0.000 1.131 92 K HN 0.813 nan 8.250 nan 0.000 0.427 93 W N 2.464 123.738 121.300 -0.044 0.000 2.819 93 W HA 0.533 5.193 4.660 -0.000 0.000 0.337 93 W C -1.017 175.435 176.519 -0.111 0.000 1.077 93 W CA -0.646 56.699 57.345 0.001 0.000 1.226 93 W CB 0.946 30.497 29.460 0.152 0.000 1.419 93 W HN 0.497 nan 8.180 nan 0.000 0.502 94 E N 2.378 122.676 120.200 0.163 0.000 2.277 94 E HA 0.622 4.972 4.350 -0.000 0.000 0.266 94 E C -1.212 175.442 176.600 0.089 0.000 0.901 94 E CA -1.197 55.215 56.400 0.020 0.000 0.782 94 E CB 3.561 33.222 29.700 -0.064 0.000 1.228 94 E HN 0.446 nan 8.360 nan 0.000 0.424 95 R N 1.002 121.514 120.500 0.020 0.000 2.643 95 R HA 0.486 4.826 4.340 -0.000 0.000 0.269 95 R C -2.007 174.197 176.300 -0.160 0.000 1.037 95 R CA -0.528 55.541 56.100 -0.052 0.000 0.894 95 R CB 1.783 32.119 30.300 0.059 0.000 1.238 95 R HN 0.317 nan 8.270 nan 0.000 0.459 96 V N 4.541 124.329 119.914 -0.210 0.000 2.531 96 V HA 0.499 4.619 4.120 -0.000 0.000 0.301 96 V C -0.270 175.637 176.094 -0.312 0.000 1.034 96 V CA -0.625 61.545 62.300 -0.217 0.000 0.865 96 V CB 1.791 33.522 31.823 -0.154 0.000 0.995 96 V HN 0.727 nan 8.190 nan 0.000 0.424 97 M N 4.783 124.190 119.600 -0.321 0.000 2.078 97 M HA 0.478 4.958 4.480 -0.000 0.000 0.320 97 M C -0.736 175.441 176.300 -0.204 0.000 0.969 97 M CA -0.333 54.709 55.300 -0.429 0.000 0.929 97 M CB 1.414 33.705 32.600 -0.516 0.000 1.504 97 M HN 0.540 nan 8.290 nan 0.000 0.419 98 N N 3.781 122.357 118.700 -0.207 0.000 2.485 98 N HA 0.376 5.116 4.740 -0.000 0.000 0.243 98 N C -1.325 174.124 175.510 -0.101 0.000 0.987 98 N CA -0.058 52.950 53.050 -0.070 0.000 0.940 98 N CB 0.846 39.302 38.487 -0.052 0.000 1.122 98 N HN 0.371 nan 8.380 nan 0.000 0.509 99 F N 0.889 120.814 119.950 -0.041 0.000 2.384 99 F HA 0.122 4.649 4.527 -0.000 0.000 0.338 99 F C 2.099 177.878 175.800 -0.036 0.000 1.103 99 F CA -0.834 57.131 58.000 -0.058 0.000 1.157 99 F CB 0.952 39.982 39.000 0.050 0.000 1.167 99 F HN 0.469 nan 8.300 nan 0.000 0.529 100 E N -0.007 120.253 120.200 0.100 0.000 2.265 100 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 100 E C 0.488 177.199 176.600 0.184 0.000 0.996 100 E CA 1.529 58.001 56.400 0.121 0.000 0.832 100 E CB -0.384 29.373 29.700 0.096 0.000 0.756 100 E HN 0.673 nan 8.360 nan 0.000 0.491 101 D N -0.613 119.963 120.400 0.294 0.000 2.358 101 D HA 0.141 4.781 4.640 -0.000 0.000 0.224 101 D C 1.242 177.618 176.300 0.127 0.000 1.123 101 D CA 0.303 54.443 54.000 0.232 0.000 0.833 101 D CB 0.574 41.554 40.800 0.300 0.000 0.946 101 D HN 0.334 nan 8.370 nan 0.000 0.505 102 G N -0.657 108.196 108.800 0.088 0.000 2.232 102 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.226 102 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.226 102 G C 0.723 175.546 174.900 -0.129 0.000 0.996 102 G CA -0.168 44.927 45.100 -0.009 0.000 0.626 102 G HN 0.756 nan 8.290 nan 0.000 0.509 103 G N -0.128 108.536 108.800 -0.226 0.000 2.380 103 G HA2 0.556 4.516 3.960 -0.000 0.000 0.242 103 G HA3 0.556 4.516 3.960 -0.000 0.000 0.242 103 G C -0.226 174.447 174.900 -0.380 0.000 1.298 103 G CA 0.757 45.353 45.100 -0.840 0.000 0.878 103 G HN 1.157 nan 8.290 nan 0.000 0.542 104 V N 2.436 122.066 119.914 -0.474 0.000 2.709 104 V HA 0.553 4.673 4.120 -0.000 0.000 0.308 104 V C -0.357 175.642 176.094 -0.158 0.000 1.062 104 V CA -0.695 61.519 62.300 -0.143 0.000 0.901 104 V CB 2.050 33.791 31.823 -0.136 0.000 1.003 104 V HN 0.607 nan 8.190 nan 0.000 0.425 105 V N 2.807 122.688 119.914 -0.056 0.000 2.709 105 V HA 0.730 4.850 4.120 -0.000 0.000 0.308 105 V C -0.098 175.825 176.094 -0.284 0.000 1.062 105 V CA -0.485 61.683 62.300 -0.219 0.000 0.901 105 V CB 2.519 34.185 31.823 -0.262 0.000 1.003 105 V HN 1.036 nan 8.190 nan 0.000 0.425 106 T N 1.237 115.588 114.554 -0.338 0.000 2.841 106 T HA 0.858 5.208 4.350 -0.000 0.000 0.283 106 T C -0.850 173.649 174.700 -0.334 0.000 1.000 106 T CA -0.711 61.225 62.100 -0.274 0.000 0.977 106 T CB 1.700 70.452 68.868 -0.194 0.000 0.979 106 T HN 0.398 nan 8.240 nan 0.000 0.446 107 V N 1.934 121.695 119.914 -0.256 0.000 2.735 107 V HA 0.809 4.929 4.120 -0.000 0.000 0.310 107 V C 0.096 176.029 176.094 -0.268 0.000 1.061 107 V CA -0.772 61.391 62.300 -0.229 0.000 0.913 107 V CB 1.948 33.721 31.823 -0.083 0.000 1.005 107 V HN 1.132 nan 8.190 nan 0.000 0.428 108 T N 3.445 117.795 114.554 -0.340 0.000 2.886 108 T HA 0.560 4.910 4.350 -0.000 0.000 0.292 108 T C -1.194 173.170 174.700 -0.561 0.000 1.012 108 T CA -0.326 61.540 62.100 -0.390 0.000 0.982 108 T CB 1.631 70.355 68.868 -0.240 0.000 1.018 108 T HN 0.779 nan 8.240 nan 0.000 0.451 109 Q N 2.724 122.074 119.800 -0.750 0.000 2.456 109 Q HA 0.420 4.760 4.340 -0.000 0.000 0.284 109 Q C -2.053 173.609 176.000 -0.563 0.000 1.061 109 Q CA -0.598 54.714 55.803 -0.817 0.000 0.799 109 Q CB 2.596 30.359 28.738 -1.625 0.000 1.445 109 Q HN 0.830 nan 8.270 nan 0.000 0.411 110 D N -0.047 120.126 120.400 -0.378 0.000 2.629 110 D HA 0.463 5.103 4.640 -0.000 0.000 0.250 110 D C -1.559 174.642 176.300 -0.165 0.000 1.126 110 D CA -0.116 53.736 54.000 -0.247 0.000 0.852 110 D CB 1.645 42.363 40.800 -0.136 0.000 1.335 110 D HN 0.272 nan 8.370 nan 0.000 0.518 111 S N 1.705 117.266 115.700 -0.231 0.000 2.498 111 S HA 0.651 5.120 4.470 -0.000 0.000 0.317 111 S C -0.879 173.774 174.600 0.088 0.000 1.090 111 S CA -0.764 57.428 58.200 -0.014 0.000 1.089 111 S CB 1.188 64.176 63.200 -0.354 0.000 0.997 111 S HN 0.534 nan 8.310 nan 0.000 0.470 112 S N 2.468 118.341 115.700 0.288 0.000 2.667 112 S HA 0.828 5.298 4.470 -0.000 0.000 0.292 112 S C -1.279 173.634 174.600 0.522 0.000 1.126 112 S CA -0.923 57.467 58.200 0.317 0.000 0.881 112 S CB 1.302 64.594 63.200 0.154 0.000 1.132 112 S HN 0.440 nan 8.310 nan 0.000 0.492 113 L N 1.096 122.588 121.223 0.449 0.000 2.342 113 L HA 0.567 4.907 4.340 -0.000 0.000 0.276 113 L C -1.113 175.840 176.870 0.139 0.000 0.997 113 L CA -0.054 54.969 54.840 0.306 0.000 0.838 113 L CB 1.159 43.429 42.059 0.352 0.000 1.224 113 L HN 0.864 nan 8.230 nan 0.000 0.416 114 Q N 4.353 124.195 119.800 0.070 0.000 2.290 114 Q HA 0.378 4.718 4.340 -0.000 0.000 0.269 114 Q C -1.032 174.967 176.000 -0.001 0.000 1.016 114 Q CA -0.606 55.220 55.803 0.039 0.000 0.754 114 Q CB 1.756 30.523 28.738 0.049 0.000 1.247 114 Q HN 0.649 nan 8.270 nan 0.000 0.451 115 D N 2.102 122.498 120.400 -0.008 0.000 2.716 115 D HA -0.185 4.455 4.640 -0.000 0.000 0.239 115 D C 0.565 176.833 176.300 -0.053 0.000 1.125 115 D CA 1.260 55.248 54.000 -0.021 0.000 0.681 115 D CB -0.737 40.058 40.800 -0.009 0.000 1.070 115 D HN 1.150 nan 8.370 nan 0.000 0.432 116 G N -0.493 108.251 108.800 -0.094 0.000 2.187 116 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.261 116 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.261 116 G C 0.367 175.111 174.900 -0.260 0.000 1.000 116 G CA 0.619 45.619 45.100 -0.167 0.000 0.718 116 G HN 0.769 nan 8.290 nan 0.000 0.519 117 C N -0.146 119.015 119.300 -0.232 0.000 2.498 117 C HA 0.758 5.218 4.460 -0.000 0.000 0.316 117 C C 0.400 175.275 174.990 -0.192 0.000 1.209 117 C CA -1.569 57.316 59.018 -0.220 0.000 1.518 117 C CB 0.222 27.915 27.740 -0.078 0.000 2.147 117 C HN 0.307 nan 8.230 nan 0.000 0.483 118 F N 5.887 125.789 119.950 -0.079 0.000 2.456 118 F HA 0.482 5.009 4.527 -0.000 0.000 0.358 118 F C 0.697 176.362 175.800 -0.225 0.000 1.095 118 F CA -0.435 57.464 58.000 -0.169 0.000 1.216 118 F CB 0.626 39.430 39.000 -0.327 0.000 1.125 118 F HN 0.256 nan 8.300 nan 0.000 0.549 119 I N 4.743 125.373 120.570 0.101 0.000 2.355 119 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 119 I C -0.877 175.347 176.117 0.179 0.000 0.999 119 I CA -1.032 60.316 61.300 0.080 0.000 1.163 119 I CB 0.820 38.888 38.000 0.114 0.000 1.316 119 I HN 0.384 nan 8.210 nan 0.000 0.454 120 Y N 5.071 125.483 120.300 0.186 0.000 2.334 120 Y HA 0.406 4.956 4.550 -0.000 0.000 0.336 120 Y C 0.298 176.247 175.900 0.082 0.000 0.960 120 Y CA -1.495 56.673 58.100 0.113 0.000 1.164 120 Y CB 1.284 39.844 38.460 0.166 0.000 1.155 120 Y HN 0.341 nan 8.280 nan 0.000 0.478 121 K N 3.666 124.155 120.400 0.149 0.000 2.347 121 K HA 0.574 4.894 4.320 -0.000 0.000 0.262 121 K C -1.109 175.457 176.600 -0.056 0.000 1.052 121 K CA -0.535 55.784 56.287 0.052 0.000 0.946 121 K CB 1.355 33.860 32.500 0.009 0.000 1.220 121 K HN 0.314 nan 8.250 nan 0.000 0.450 122 V N 2.701 122.604 119.914 -0.018 0.000 2.483 122 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 122 V C -0.170 175.881 176.094 -0.072 0.000 1.035 122 V CA -0.915 61.319 62.300 -0.111 0.000 0.896 122 V CB 1.434 33.233 31.823 -0.040 0.000 0.986 122 V HN 0.608 nan 8.190 nan 0.000 0.447 123 K N 3.707 124.035 120.400 -0.120 0.000 2.426 123 K HA 0.605 4.924 4.320 -0.000 0.000 0.254 123 K C -1.607 174.988 176.600 -0.009 0.000 0.936 123 K CA -0.400 55.844 56.287 -0.070 0.000 0.801 123 K CB 2.354 34.794 32.500 -0.100 0.000 1.139 123 K HN 0.633 nan 8.250 nan 0.000 0.424 124 F N 4.130 123.981 119.950 -0.164 0.000 2.540 124 F HA 0.565 5.092 4.527 -0.000 0.000 0.317 124 F C -1.112 174.621 175.800 -0.112 0.000 1.104 124 F CA -0.807 57.121 58.000 -0.120 0.000 0.913 124 F CB 1.068 40.025 39.000 -0.071 0.000 1.170 124 F HN 0.341 nan 8.300 nan 0.000 0.450 125 I N 5.034 125.482 120.570 -0.203 0.000 2.497 125 I HA 0.409 4.579 4.170 -0.000 0.000 0.284 125 I C -0.333 175.648 176.117 -0.227 0.000 1.060 125 I CA -0.661 60.575 61.300 -0.107 0.000 1.071 125 I CB 1.895 39.831 38.000 -0.106 0.000 1.216 125 I HN 0.741 nan 8.210 nan 0.000 0.442 126 G N 6.043 114.846 108.800 0.005 0.000 2.417 126 G HA2 0.672 4.632 3.960 -0.000 0.000 0.320 126 G HA3 0.672 4.632 3.960 -0.000 0.000 0.320 126 G C -0.698 174.276 174.900 0.123 0.000 1.204 126 G CA -0.467 44.705 45.100 0.120 0.000 0.923 126 G HN 0.459 nan 8.290 nan 0.000 0.466 127 V N 0.463 120.323 119.914 -0.090 0.000 3.102 127 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 127 V C 0.484 176.340 176.094 -0.397 0.000 1.135 127 V CA -1.150 61.063 62.300 -0.144 0.000 1.022 127 V CB 1.815 33.567 31.823 -0.119 0.000 1.056 127 V HN 0.774 nan 8.190 nan 0.000 0.436 128 N N -0.112 118.456 118.700 -0.220 0.000 2.747 128 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 128 N C -0.893 174.445 175.510 -0.286 0.000 1.107 128 N CA 0.931 53.847 53.050 -0.224 0.000 0.707 128 N CB -1.496 36.861 38.487 -0.217 0.000 1.054 128 N HN 0.751 nan 8.380 nan 0.000 0.555 129 F N 0.732 120.637 119.950 -0.075 0.000 2.424 129 F HA 0.377 4.904 4.527 -0.000 0.000 0.356 129 F C -1.351 174.418 175.800 -0.052 0.000 1.110 129 F CA -1.779 56.169 58.000 -0.087 0.000 1.161 129 F CB 0.851 39.766 39.000 -0.143 0.000 1.115 129 F HN -0.055 nan 8.300 nan 0.000 0.507 130 P HA -0.002 nan 4.420 nan 0.000 0.268 130 P C 0.568 177.902 177.300 0.057 0.000 1.204 130 P CA 0.083 63.225 63.100 0.070 0.000 0.768 130 P CB 0.912 32.643 31.700 0.052 0.000 0.842 131 S N 1.414 117.137 115.700 0.038 0.000 2.419 131 S HA -0.187 4.282 4.470 -0.000 0.000 0.235 131 S C 1.139 175.738 174.600 -0.001 0.000 1.019 131 S CA 1.496 59.709 58.200 0.021 0.000 0.982 131 S CB -0.745 62.467 63.200 0.020 0.000 0.789 131 S HN 0.576 nan 8.310 nan 0.000 0.490 132 D N 1.064 121.461 120.400 -0.004 0.000 2.340 132 D HA 0.258 4.898 4.640 -0.000 0.000 0.217 132 D C 0.859 177.135 176.300 -0.041 0.000 1.081 132 D CA 0.071 54.060 54.000 -0.020 0.000 0.842 132 D CB -0.575 40.218 40.800 -0.011 0.000 0.934 132 D HN 0.435 nan 8.370 nan 0.000 0.511 133 G N 1.092 109.865 108.800 -0.045 0.000 2.580 133 G HA2 0.316 4.276 3.960 -0.000 0.000 0.278 133 G HA3 0.316 4.276 3.960 -0.000 0.000 0.278 133 G C -1.680 173.106 174.900 -0.189 0.000 1.212 133 G CA -1.180 43.861 45.100 -0.100 0.000 0.939 133 G HN -0.132 nan 8.290 nan 0.000 0.513 134 P HA -0.092 nan 4.420 nan 0.000 0.216 134 P C 1.985 179.098 177.300 -0.312 0.000 1.150 134 P CA 0.498 63.360 63.100 -0.396 0.000 0.837 134 P CB 0.159 31.421 31.700 -0.730 0.000 0.786 135 V N -1.053 118.668 119.914 -0.322 0.000 2.283 135 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 135 V C 2.226 178.197 176.094 -0.204 0.000 1.039 135 V CA 1.689 63.819 62.300 -0.283 0.000 1.016 135 V CB -1.012 30.488 31.823 -0.538 0.000 0.650 135 V HN 0.082 nan 8.190 nan 0.000 0.449 136 M N -0.585 118.919 119.600 -0.159 0.000 2.394 136 M HA -0.007 4.473 4.480 -0.000 0.000 0.264 136 M C 1.787 178.036 176.300 -0.085 0.000 1.073 136 M CA 1.164 56.412 55.300 -0.086 0.000 1.111 136 M CB -0.891 31.687 32.600 -0.037 0.000 1.401 136 M HN 0.334 nan 8.290 nan 0.000 0.448 137 Q N 0.551 120.287 119.800 -0.106 0.000 2.319 137 Q HA 0.129 4.469 4.340 -0.000 0.000 0.202 137 Q C -0.133 175.799 176.000 -0.113 0.000 0.896 137 Q CA -0.001 55.745 55.803 -0.095 0.000 0.942 137 Q CB 0.264 28.950 28.738 -0.087 0.000 1.083 137 Q HN 0.458 nan 8.270 nan 0.000 0.510 138 K N 0.827 121.141 120.400 -0.144 0.000 3.278 138 K HA -0.208 4.112 4.320 -0.000 0.000 0.270 138 K C 0.185 176.700 176.600 -0.142 0.000 0.955 138 K CA 0.500 56.686 56.287 -0.168 0.000 0.723 138 K CB -0.948 31.444 32.500 -0.181 0.000 1.382 138 K HN 0.171 nan 8.250 nan 0.000 0.461 139 K N 0.372 120.686 120.400 -0.144 0.000 2.372 139 K HA 0.001 4.321 4.320 -0.000 0.000 0.200 139 K C 0.613 177.145 176.600 -0.115 0.000 1.022 139 K CA 0.410 56.626 56.287 -0.119 0.000 1.125 139 K CB 0.613 33.042 32.500 -0.118 0.000 0.855 139 K HN 0.455 nan 8.250 nan 0.000 0.524 140 T N -1.282 113.193 114.554 -0.133 0.000 2.889 140 T HA 0.389 4.738 4.350 -0.000 0.000 0.291 140 T C 0.377 175.015 174.700 -0.103 0.000 0.995 140 T CA -0.602 61.426 62.100 -0.119 0.000 1.092 140 T CB 1.105 69.887 68.868 -0.144 0.000 0.954 140 T HN -0.026 nan 8.240 nan 0.000 0.506 141 M N 2.818 122.372 119.600 -0.076 0.000 3.080 141 M HA 0.421 4.901 4.480 -0.000 0.000 0.288 141 M C 0.788 177.084 176.300 -0.007 0.000 1.224 141 M CA -0.280 55.004 55.300 -0.028 0.000 0.787 141 M CB 0.372 32.965 32.600 -0.012 0.000 1.368 141 M HN 1.267 nan 8.290 nan 0.000 0.511 142 G N 0.123 108.894 108.800 -0.048 0.000 2.758 142 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 142 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 142 G C -1.182 173.688 174.900 -0.050 0.000 1.389 142 G CA -1.030 44.066 45.100 -0.007 0.000 0.845 142 G HN 0.550 nan 8.290 nan 0.000 0.572 143 W N 0.441 121.822 121.300 0.136 0.000 2.283 143 W HA 0.591 5.250 4.660 -0.000 0.000 0.341 143 W C 0.939 177.509 176.519 0.085 0.000 1.206 143 W CA -0.513 56.893 57.345 0.103 0.000 1.294 143 W CB 0.682 30.178 29.460 0.060 0.000 1.154 143 W HN 0.520 nan 8.180 nan 0.000 0.613 144 E N 0.806 121.225 120.200 0.366 0.000 2.318 144 E HA 0.425 4.775 4.350 -0.000 0.000 0.265 144 E C -0.192 176.499 176.600 0.152 0.000 1.069 144 E CA -0.486 56.047 56.400 0.220 0.000 0.893 144 E CB 1.198 31.005 29.700 0.178 0.000 1.076 144 E HN 0.465 nan 8.360 nan 0.000 0.414 145 A N 1.494 124.366 122.820 0.087 0.000 2.462 145 A HA 0.283 4.603 4.320 -0.000 0.000 0.243 145 A C 0.361 177.929 177.584 -0.027 0.000 1.076 145 A CA 0.084 52.136 52.037 0.024 0.000 0.773 145 A CB 0.065 19.077 19.000 0.021 0.000 1.010 145 A HN 0.550 nan 8.150 nan 0.000 0.493 146 S N 0.766 116.413 115.700 -0.088 0.000 2.709 146 S HA 0.852 5.322 4.470 -0.000 0.000 0.302 146 S C -0.477 174.049 174.600 -0.123 0.000 1.127 146 S CA -0.521 57.602 58.200 -0.128 0.000 0.905 146 S CB 1.866 64.925 63.200 -0.236 0.000 1.151 146 S HN 0.733 nan 8.310 nan 0.000 0.510 147 T N 1.280 115.768 114.554 -0.111 0.000 2.965 147 T HA 0.413 4.762 4.350 -0.000 0.000 0.306 147 T C -1.070 173.602 174.700 -0.046 0.000 0.991 147 T CA -0.457 61.602 62.100 -0.068 0.000 1.001 147 T CB 1.177 70.009 68.868 -0.060 0.000 0.984 147 T HN 0.733 nan 8.240 nan 0.000 0.446 148 E N 2.558 122.706 120.200 -0.085 0.000 2.283 148 E HA 0.318 4.668 4.350 -0.000 0.000 0.278 148 E C -0.192 176.292 176.600 -0.194 0.000 1.027 148 E CA -0.875 55.436 56.400 -0.149 0.000 0.843 148 E CB 0.742 30.316 29.700 -0.211 0.000 1.062 148 E HN 0.257 nan 8.360 nan 0.000 0.401 149 R N 5.151 125.493 120.500 -0.264 0.000 2.229 149 R HA 0.292 4.632 4.340 -0.000 0.000 0.332 149 R C -1.477 174.513 176.300 -0.517 0.000 0.989 149 R CA -0.540 55.230 56.100 -0.551 0.000 0.842 149 R CB -0.062 30.047 30.300 -0.319 0.000 1.119 149 R HN 0.454 nan 8.270 nan 0.000 0.456 150 L N 5.846 126.605 121.223 -0.773 0.000 2.330 150 L HA 0.638 4.977 4.340 -0.000 0.000 0.271 150 L C -0.717 175.872 176.870 -0.468 0.000 1.013 150 L CA -0.854 53.612 54.840 -0.624 0.000 0.816 150 L CB 1.432 42.995 42.059 -0.827 0.000 1.287 150 L HN 0.608 nan 8.230 nan 0.000 0.435 151 Y N -0.373 119.735 120.300 -0.319 0.000 2.641 151 Y HA 0.718 5.268 4.550 -0.000 0.000 0.333 151 Y C -3.138 172.713 175.900 -0.082 0.000 1.174 151 Y CA -2.362 55.650 58.100 -0.147 0.000 1.057 151 Y CB 1.011 39.420 38.460 -0.085 0.000 1.322 151 Y HN 0.326 nan 8.280 nan 0.000 0.457 152 P HA 0.504 nan 4.420 nan 0.000 0.290 152 P C -1.248 176.059 177.300 0.012 0.000 1.276 152 P CA -0.256 62.783 63.100 -0.103 0.000 0.808 152 P CB 2.124 33.794 31.700 -0.050 0.000 0.966 153 R N 2.160 122.620 120.500 -0.066 0.000 2.561 153 R HA 0.298 4.638 4.340 -0.000 0.000 0.266 153 R C -0.782 175.509 176.300 -0.016 0.000 1.091 153 R CA -0.156 55.963 56.100 0.032 0.000 0.927 153 R CB 0.105 30.495 30.300 0.150 0.000 1.240 153 R HN 0.449 nan 8.270 nan 0.000 0.449 154 D N 3.033 123.439 120.400 0.010 0.000 2.837 154 D HA -0.155 4.485 4.640 -0.000 0.000 0.230 154 D C 0.739 177.037 176.300 -0.004 0.000 1.152 154 D CA 2.829 56.831 54.000 0.003 0.000 0.736 154 D CB -0.990 39.812 40.800 0.003 0.000 1.084 154 D HN 1.187 nan 8.370 nan 0.000 0.429 155 G N -2.423 106.371 108.800 -0.011 0.000 2.184 155 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.264 155 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.264 155 G C 0.551 175.442 174.900 -0.015 0.000 0.975 155 G CA 1.102 46.200 45.100 -0.003 0.000 0.642 155 G HN 1.494 nan 8.290 nan 0.000 0.536 156 V N -3.178 116.693 119.914 -0.072 0.000 3.145 156 V HA 0.932 5.051 4.120 -0.000 0.000 0.311 156 V C -0.054 175.849 176.094 -0.318 0.000 1.238 156 V CA -1.348 60.876 62.300 -0.127 0.000 1.066 156 V CB 1.955 33.782 31.823 0.007 0.000 1.144 156 V HN 0.819 nan 8.190 nan 0.000 0.465 157 L N 1.509 122.503 121.223 -0.382 0.000 2.296 157 L HA 0.681 5.021 4.340 -0.000 0.000 0.286 157 L C -0.205 176.552 176.870 -0.188 0.000 1.023 157 L CA 0.017 54.641 54.840 -0.360 0.000 0.812 157 L CB 0.895 42.696 42.059 -0.430 0.000 1.223 157 L HN 0.833 nan 8.230 nan 0.000 0.421 158 K N 3.242 123.378 120.400 -0.440 0.000 2.340 158 K HA 0.902 5.222 4.320 -0.000 0.000 0.244 158 K C -0.800 175.479 176.600 -0.535 0.000 0.973 158 K CA -1.009 54.973 56.287 -0.508 0.000 0.828 158 K CB 2.216 34.340 32.500 -0.628 0.000 1.226 158 K HN 0.785 nan 8.250 nan 0.000 0.437 159 G N 1.360 109.978 108.800 -0.303 0.000 2.759 159 G HA2 0.464 4.424 3.960 -0.000 0.000 0.297 159 G HA3 0.464 4.424 3.960 -0.000 0.000 0.297 159 G C -1.620 173.207 174.900 -0.121 0.000 1.434 159 G CA -0.480 44.507 45.100 -0.189 0.000 0.980 159 G HN 0.404 nan 8.290 nan 0.000 0.531 160 E N 0.111 120.252 120.200 -0.097 0.000 2.266 160 E HA 0.718 5.068 4.350 -0.000 0.000 0.268 160 E C -0.440 176.059 176.600 -0.169 0.000 0.879 160 E CA -0.537 55.795 56.400 -0.113 0.000 0.762 160 E CB 2.708 32.344 29.700 -0.106 0.000 1.199 160 E HN 0.539 nan 8.360 nan 0.000 0.422 161 I N 0.511 120.966 120.570 -0.191 0.000 2.686 161 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 161 I C -0.738 175.217 176.117 -0.270 0.000 1.114 161 I CA -0.921 60.239 61.300 -0.234 0.000 1.038 161 I CB 2.040 39.854 38.000 -0.310 0.000 1.238 161 I HN 0.470 nan 8.210 nan 0.000 0.420 162 H N 4.419 123.429 119.070 -0.099 0.000 2.746 162 H HA 0.377 4.933 4.556 -0.000 0.000 0.269 162 H C -0.697 174.562 175.328 -0.114 0.000 1.248 162 H CA -0.456 55.545 56.048 -0.078 0.000 1.258 162 H CB 0.781 30.512 29.762 -0.052 0.000 1.441 162 H HN 0.361 nan 8.280 nan 0.000 0.508 163 K N 1.565 121.940 120.400 -0.042 0.000 2.132 163 K HA 0.837 5.157 4.320 -0.000 0.000 0.241 163 K C -0.719 175.967 176.600 0.144 0.000 1.000 163 K CA -0.964 55.290 56.287 -0.055 0.000 0.911 163 K CB 1.712 33.965 32.500 -0.410 0.000 1.093 163 K HN 0.497 nan 8.250 nan 0.000 0.460 164 A N 1.485 124.480 122.820 0.291 0.000 2.540 164 A HA 0.470 4.789 4.320 -0.000 0.000 0.297 164 A C -1.549 176.226 177.584 0.318 0.000 1.056 164 A CA -0.739 51.462 52.037 0.274 0.000 0.700 164 A CB 0.817 19.907 19.000 0.149 0.000 1.280 164 A HN 0.556 nan 8.150 nan 0.000 0.398 165 L N 2.094 123.403 121.223 0.145 0.000 2.289 165 L HA 0.418 4.758 4.340 -0.000 0.000 0.285 165 L C 0.292 177.220 176.870 0.096 0.000 1.049 165 L CA -0.550 54.262 54.840 -0.046 0.000 0.804 165 L CB 1.683 43.648 42.059 -0.157 0.000 1.195 165 L HN 0.714 nan 8.230 nan 0.000 0.428 166 K N 3.669 124.083 120.400 0.024 0.000 2.298 166 K HA 0.456 4.776 4.320 -0.000 0.000 0.280 166 K C -0.779 175.775 176.600 -0.077 0.000 1.032 166 K CA -0.252 55.994 56.287 -0.068 0.000 0.958 166 K CB 0.900 33.374 32.500 -0.043 0.000 0.978 166 K HN 0.410 nan 8.250 nan 0.000 0.472 167 L N 2.771 123.924 121.223 -0.116 0.000 2.334 167 L HA 0.266 4.606 4.340 -0.000 0.000 0.270 167 L C 1.355 178.181 176.870 -0.074 0.000 1.018 167 L CA -0.635 54.158 54.840 -0.078 0.000 0.811 167 L CB 1.317 43.342 42.059 -0.057 0.000 1.271 167 L HN 0.597 nan 8.230 nan 0.000 0.443 168 K N 0.400 120.765 120.400 -0.058 0.000 2.152 168 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 168 K C 0.191 176.768 176.600 -0.038 0.000 1.048 168 K CA 1.607 57.868 56.287 -0.043 0.000 0.933 168 K CB 0.008 32.484 32.500 -0.039 0.000 0.721 168 K HN 0.593 nan 8.250 nan 0.000 0.447 169 D N -1.076 119.299 120.400 -0.041 0.000 2.395 169 D HA 0.109 4.749 4.640 -0.000 0.000 0.226 169 D C 0.599 176.877 176.300 -0.036 0.000 1.146 169 D CA 0.408 54.389 54.000 -0.031 0.000 0.830 169 D CB 0.791 41.577 40.800 -0.023 0.000 0.958 169 D HN 0.329 nan 8.370 nan 0.000 0.501 170 G N -0.139 108.626 108.800 -0.059 0.000 2.199 170 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 170 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 170 G C 0.816 175.638 174.900 -0.131 0.000 0.982 170 G CA -0.112 44.942 45.100 -0.078 0.000 0.632 170 G HN 0.576 nan 8.290 nan 0.000 0.529 171 G N -1.109 107.622 108.800 -0.115 0.000 2.510 171 G HA2 0.618 4.577 3.960 -0.000 0.000 0.280 171 G HA3 0.618 4.577 3.960 -0.000 0.000 0.280 171 G C -0.564 174.179 174.900 -0.262 0.000 1.386 171 G CA -0.336 44.703 45.100 -0.101 0.000 1.047 171 G HN 0.549 nan 8.290 nan 0.000 0.527 172 H N -2.501 116.620 119.070 0.085 0.000 2.768 172 H HA 0.433 4.989 4.556 -0.000 0.000 0.371 172 H C -1.703 173.741 175.328 0.194 0.000 1.151 172 H CA -0.397 55.720 56.048 0.114 0.000 1.165 172 H CB 2.353 32.167 29.762 0.088 0.000 1.722 172 H HN 0.432 nan 8.280 nan 0.000 0.543 173 Y N 3.244 123.652 120.300 0.180 0.000 2.376 173 Y HA 0.365 4.915 4.550 -0.000 0.000 0.326 173 Y C -1.488 174.530 175.900 0.196 0.000 0.970 173 Y CA -1.155 57.041 58.100 0.160 0.000 1.248 173 Y CB 0.261 38.794 38.460 0.122 0.000 1.117 173 Y HN 0.485 nan 8.280 nan 0.000 0.476 174 L N 6.689 127.893 121.223 -0.031 0.000 2.380 174 L HA 0.609 4.949 4.340 -0.000 0.000 0.273 174 L C -0.633 176.112 176.870 -0.209 0.000 1.138 174 L CA -0.837 53.963 54.840 -0.067 0.000 0.832 174 L CB 0.673 42.736 42.059 0.006 0.000 1.124 174 L HN 0.342 nan 8.230 nan 0.000 0.454 175 V N 1.712 121.566 119.914 -0.100 0.000 2.686 175 V HA 0.321 4.441 4.120 -0.000 0.000 0.306 175 V C -0.427 175.673 176.094 0.010 0.000 1.065 175 V CA -0.720 61.462 62.300 -0.196 0.000 0.894 175 V CB 1.970 33.657 31.823 -0.226 0.000 1.004 175 V HN 0.752 nan 8.190 nan 0.000 0.424 176 E N 3.094 123.282 120.200 -0.020 0.000 2.134 176 E HA 0.495 4.845 4.350 -0.000 0.000 0.278 176 E C -1.743 174.896 176.600 0.065 0.000 0.959 176 E CA -0.514 55.904 56.400 0.030 0.000 0.783 176 E CB 1.032 30.732 29.700 0.000 0.000 1.095 176 E HN 0.486 nan 8.360 nan 0.000 0.399 177 F N 3.120 122.923 119.950 -0.245 0.000 2.404 177 F HA 0.393 4.920 4.527 -0.000 0.000 0.339 177 F C 0.376 176.044 175.800 -0.219 0.000 1.105 177 F CA -0.594 57.263 58.000 -0.240 0.000 1.087 177 F CB 1.364 40.203 39.000 -0.269 0.000 1.143 177 F HN 0.226 nan 8.300 nan 0.000 0.491 178 K N 2.568 122.920 120.400 -0.080 0.000 2.640 178 K HA 0.480 4.799 4.320 -0.000 0.000 0.245 178 K C -1.198 175.306 176.600 -0.161 0.000 0.962 178 K CA -0.458 55.764 56.287 -0.108 0.000 0.896 178 K CB 1.940 34.377 32.500 -0.105 0.000 1.147 178 K HN 0.529 nan 8.250 nan 0.000 0.445 179 S N 2.469 118.040 115.700 -0.215 0.000 2.532 179 S HA 0.614 5.084 4.470 -0.000 0.000 0.301 179 S C -0.536 173.756 174.600 -0.513 0.000 1.083 179 S CA -0.758 57.212 58.200 -0.383 0.000 1.025 179 S CB 1.129 64.002 63.200 -0.546 0.000 1.056 179 S HN 0.364 nan 8.310 nan 0.000 0.494 180 I N 2.246 122.515 120.570 -0.501 0.000 2.466 180 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 180 I C -1.473 174.447 176.117 -0.328 0.000 1.026 180 I CA -0.426 60.657 61.300 -0.361 0.000 1.078 180 I CB 1.063 38.974 38.000 -0.149 0.000 1.249 180 I HN 0.550 nan 8.210 nan 0.000 0.429 181 Y N 6.160 126.514 120.300 0.090 0.000 2.334 181 Y HA 0.705 5.255 4.550 -0.000 0.000 0.336 181 Y C -0.235 175.857 175.900 0.319 0.000 0.960 181 Y CA -0.781 57.471 58.100 0.254 0.000 1.164 181 Y CB 1.368 39.908 38.460 0.133 0.000 1.155 181 Y HN 0.375 nan 8.280 nan 0.000 0.478 182 M N 3.469 123.354 119.600 0.476 0.000 2.125 182 M HA 0.632 5.112 4.480 -0.000 0.000 0.321 182 M C -0.310 176.153 176.300 0.272 0.000 0.983 182 M CA -0.684 54.827 55.300 0.351 0.000 0.934 182 M CB 1.729 34.438 32.600 0.182 0.000 1.542 182 M HN 0.725 nan 8.290 nan 0.000 0.424 183 A N 2.910 125.820 122.820 0.151 0.000 2.388 183 A HA 0.331 4.651 4.320 -0.000 0.000 0.257 183 A C 0.662 178.225 177.584 -0.036 0.000 1.095 183 A CA -0.377 51.593 52.037 -0.111 0.000 0.791 183 A CB 0.452 19.163 19.000 -0.483 0.000 1.029 183 A HN 0.976 nan 8.150 nan 0.000 0.489 184 K N 0.286 120.643 120.400 -0.073 0.000 2.366 184 K HA -0.040 4.279 4.320 -0.000 0.000 0.198 184 K C 0.150 176.720 176.600 -0.051 0.000 1.044 184 K CA 1.248 57.502 56.287 -0.055 0.000 0.973 184 K CB -0.098 32.358 32.500 -0.074 0.000 0.767 184 K HN 0.753 nan 8.250 nan 0.000 0.475 185 K N 0.944 121.299 120.400 -0.074 0.000 2.427 185 K HA 0.318 4.638 4.320 -0.000 0.000 0.252 185 K C -2.919 173.653 176.600 -0.048 0.000 0.931 185 K CA -2.100 54.156 56.287 -0.052 0.000 0.793 185 K CB 1.516 33.984 32.500 -0.054 0.000 1.211 185 K HN -0.301 nan 8.250 nan 0.000 0.426 186 P HA -0.042 nan 4.420 nan 0.000 0.264 186 P C -0.762 176.546 177.300 0.013 0.000 1.236 186 P CA -0.208 62.906 63.100 0.022 0.000 0.811 186 P CB 0.819 32.535 31.700 0.027 0.000 0.840 187 V N 3.335 123.266 119.914 0.028 0.000 3.126 187 V HA 0.268 4.388 4.120 -0.000 0.000 0.314 187 V C -0.199 175.968 176.094 0.122 0.000 1.138 187 V CA -1.022 61.288 62.300 0.016 0.000 1.034 187 V CB 2.489 34.251 31.823 -0.103 0.000 1.075 187 V HN 0.354 nan 8.190 nan 0.000 0.442 188 Q N 1.948 121.798 119.800 0.084 0.000 2.247 188 Q HA 0.199 4.539 4.340 -0.000 0.000 0.288 188 Q C -0.988 175.103 176.000 0.153 0.000 1.079 188 Q CA 1.021 56.877 55.803 0.088 0.000 0.932 188 Q CB 0.074 28.832 28.738 0.032 0.000 1.133 188 Q HN 0.571 nan 8.270 nan 0.000 0.377 189 L N 7.834 129.099 121.223 0.071 0.000 2.307 189 L HA 0.551 4.891 4.340 -0.000 0.000 0.282 189 L C -1.777 175.055 176.870 -0.064 0.000 1.051 189 L CA -1.945 52.862 54.840 -0.055 0.000 0.804 189 L CB 1.352 43.336 42.059 -0.126 0.000 1.197 189 L HN 0.723 nan 8.230 nan 0.000 0.431 190 P HA 0.270 nan 4.420 nan 0.000 0.282 190 P C -0.347 176.951 177.300 -0.002 0.000 1.287 190 P CA -0.365 62.682 63.100 -0.089 0.000 0.792 190 P CB 1.140 32.709 31.700 -0.217 0.000 1.163 191 G N -1.305 107.528 108.800 0.054 0.000 2.695 191 G HA2 0.226 4.185 3.960 -0.000 0.000 0.213 191 G HA3 0.226 4.185 3.960 -0.000 0.000 0.213 191 G C -1.117 173.945 174.900 0.270 0.000 1.406 191 G CA -0.524 44.667 45.100 0.152 0.000 1.049 191 G HN 0.452 nan 8.290 nan 0.000 0.573 192 Y N 1.072 121.467 120.300 0.157 0.000 2.465 192 Y HA 0.450 5.000 4.550 -0.000 0.000 0.331 192 Y C -0.005 176.024 175.900 0.214 0.000 1.102 192 Y CA 0.236 58.420 58.100 0.141 0.000 1.358 192 Y CB 0.033 38.545 38.460 0.087 0.000 1.213 192 Y HN 0.519 nan 8.280 nan 0.000 0.525 193 Y N 2.700 122.846 120.300 -0.256 0.000 2.788 193 Y HA 0.627 5.177 4.550 -0.000 0.000 0.335 193 Y C -2.390 173.205 175.900 -0.507 0.000 1.287 193 Y CA -1.949 56.032 58.100 -0.198 0.000 1.068 193 Y CB 1.048 39.431 38.460 -0.129 0.000 1.340 193 Y HN 0.371 nan 8.280 nan 0.000 0.449 194 Y N 0.479 120.680 120.300 -0.165 0.000 2.524 194 Y HA 0.709 5.259 4.550 -0.000 0.000 0.344 194 Y C -0.893 174.842 175.900 -0.276 0.000 1.012 194 Y CA -1.308 56.622 58.100 -0.283 0.000 1.068 194 Y CB 2.477 40.864 38.460 -0.121 0.000 1.249 194 Y HN 0.545 nan 8.280 nan 0.000 0.468 195 V N 3.091 122.908 119.914 -0.162 0.000 2.443 195 V HA 0.287 4.406 4.120 -0.000 0.000 0.293 195 V C -1.004 175.023 176.094 -0.112 0.000 1.021 195 V CA -0.935 61.268 62.300 -0.162 0.000 0.848 195 V CB 1.526 33.198 31.823 -0.252 0.000 0.998 195 V HN 0.691 nan 8.190 nan 0.000 0.424 196 D N 2.927 123.273 120.400 -0.089 0.000 2.210 196 D HA 0.654 5.294 4.640 -0.000 0.000 0.249 196 D C -0.271 175.968 176.300 -0.101 0.000 1.078 196 D CA 0.172 54.120 54.000 -0.087 0.000 0.875 196 D CB 1.958 42.717 40.800 -0.067 0.000 1.175 196 D HN 0.532 nan 8.370 nan 0.000 0.440 197 S N 1.401 117.033 115.700 -0.113 0.000 2.564 197 S HA 0.573 5.043 4.470 -0.000 0.000 0.274 197 S C -0.624 173.920 174.600 -0.094 0.000 1.124 197 S CA -0.939 57.188 58.200 -0.121 0.000 0.869 197 S CB 2.652 65.749 63.200 -0.173 0.000 1.105 197 S HN 0.357 nan 8.310 nan 0.000 0.472 198 K N 2.008 122.364 120.400 -0.074 0.000 2.652 198 K HA 0.490 4.810 4.320 -0.000 0.000 0.249 198 K C -2.005 174.592 176.600 -0.006 0.000 0.986 198 K CA -0.404 55.873 56.287 -0.016 0.000 0.867 198 K CB 1.133 33.648 32.500 0.025 0.000 1.201 198 K HN 0.644 nan 8.250 nan 0.000 0.450 199 L N 3.916 125.169 121.223 0.050 0.000 2.307 199 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 199 L C -1.236 175.773 176.870 0.231 0.000 1.023 199 L CA -0.352 54.558 54.840 0.116 0.000 0.810 199 L CB 1.172 43.302 42.059 0.118 0.000 1.231 199 L HN 0.678 nan 8.230 nan 0.000 0.423 200 D N 5.253 125.809 120.400 0.261 0.000 2.575 200 D HA 0.392 5.032 4.640 -0.000 0.000 0.236 200 D C -0.626 175.857 176.300 0.305 0.000 1.075 200 D CA -0.291 53.881 54.000 0.286 0.000 0.860 200 D CB 2.849 43.824 40.800 0.291 0.000 1.475 200 D HN 0.227 nan 8.370 nan 0.000 0.474 201 I N 2.355 123.097 120.570 0.287 0.000 2.291 201 I HA 0.044 4.214 4.170 -0.000 0.000 0.290 201 I C 1.884 178.127 176.117 0.210 0.000 1.050 201 I CA -0.097 61.370 61.300 0.279 0.000 1.245 201 I CB 0.446 38.632 38.000 0.310 0.000 1.405 201 I HN 0.404 nan 8.210 nan 0.000 0.478 202 T N 1.708 116.364 114.554 0.169 0.000 2.896 202 T HA 0.027 4.377 4.350 -0.000 0.000 0.263 202 T C 0.766 175.481 174.700 0.025 0.000 1.050 202 T CA 0.500 62.657 62.100 0.095 0.000 1.140 202 T CB 0.052 68.967 68.868 0.078 0.000 0.877 202 T HN 0.597 nan 8.240 nan 0.000 0.457 203 S N 0.720 116.422 115.700 0.004 0.000 2.547 203 S HA 0.628 5.098 4.470 -0.000 0.000 0.270 203 S C -1.411 173.109 174.600 -0.133 0.000 1.150 203 S CA -1.112 57.015 58.200 -0.122 0.000 0.850 203 S CB 1.886 65.008 63.200 -0.130 0.000 1.118 203 S HN 0.976 nan 8.310 nan 0.000 0.461 204 H N -0.924 117.986 119.070 -0.266 0.000 3.064 204 H HA 0.698 5.254 4.556 -0.000 0.000 0.352 204 H C -0.806 174.274 175.328 -0.413 0.000 1.260 204 H CA -0.911 54.876 56.048 -0.436 0.000 1.160 204 H CB 0.274 29.581 29.762 -0.758 0.000 1.879 204 H HN 0.683 nan 8.280 nan 0.000 0.544 205 N N 0.758 119.291 118.700 -0.278 0.000 2.418 205 N HA 0.049 4.789 4.740 -0.000 0.000 0.283 205 N C 0.739 176.139 175.510 -0.184 0.000 1.267 205 N CA -0.480 52.436 53.050 -0.222 0.000 0.975 205 N CB 0.412 38.801 38.487 -0.162 0.000 1.167 205 N HN 0.787 nan 8.380 nan 0.000 0.581 206 E N -0.441 119.684 120.200 -0.126 0.000 2.086 206 E HA -0.213 4.137 4.350 -0.000 0.000 0.200 206 E C 0.187 176.762 176.600 -0.040 0.000 1.012 206 E CA 1.852 58.208 56.400 -0.073 0.000 0.812 206 E CB -0.278 29.392 29.700 -0.051 0.000 0.743 206 E HN 0.816 nan 8.360 nan 0.000 0.453 207 D N -2.061 118.317 120.400 -0.036 0.000 2.388 207 D HA -0.066 4.574 4.640 -0.000 0.000 0.221 207 D C -0.275 176.076 176.300 0.084 0.000 1.133 207 D CA -0.562 53.454 54.000 0.028 0.000 0.831 207 D CB -0.650 40.151 40.800 0.001 0.000 0.962 207 D HN 0.107 nan 8.370 nan 0.000 0.502 208 Y N 0.219 120.430 120.300 -0.149 0.000 3.825 208 Y HA -0.310 4.240 4.550 -0.000 0.000 0.221 208 Y C 1.661 177.379 175.900 -0.303 0.000 1.195 208 Y CA 1.022 58.953 58.100 -0.281 0.000 1.699 208 Y CB -2.546 35.732 38.460 -0.304 0.000 1.531 208 Y HN 0.292 nan 8.280 nan 0.000 0.640 209 T N -3.234 111.257 114.554 -0.104 0.000 3.054 209 T HA 0.259 4.608 4.350 -0.000 0.000 0.259 209 T C 0.572 175.196 174.700 -0.127 0.000 1.092 209 T CA 0.711 62.769 62.100 -0.070 0.000 1.121 209 T CB 0.587 69.441 68.868 -0.024 0.000 0.912 209 T HN 0.315 nan 8.240 nan 0.000 0.489 210 I N 1.908 122.361 120.570 -0.195 0.000 2.439 210 I HA 0.524 4.693 4.170 -0.000 0.000 0.285 210 I C -1.294 174.646 176.117 -0.295 0.000 1.021 210 I CA -1.102 60.079 61.300 -0.198 0.000 1.091 210 I CB 2.369 40.290 38.000 -0.133 0.000 1.242 210 I HN -0.089 nan 8.210 nan 0.000 0.439 211 V N 5.239 124.937 119.914 -0.361 0.000 2.789 211 V HA 0.441 4.561 4.120 -0.000 0.000 0.311 211 V C -0.513 175.479 176.094 -0.170 0.000 1.073 211 V CA -0.725 61.347 62.300 -0.380 0.000 0.921 211 V CB 2.451 33.746 31.823 -0.879 0.000 1.009 211 V HN 0.633 nan 8.190 nan 0.000 0.426 212 E N 2.671 122.829 120.200 -0.070 0.000 2.187 212 E HA 0.602 4.952 4.350 -0.000 0.000 0.268 212 E C -1.180 175.492 176.600 0.120 0.000 0.896 212 E CA -0.599 55.812 56.400 0.019 0.000 0.766 212 E CB 2.392 32.093 29.700 0.002 0.000 1.142 212 E HN 0.651 nan 8.360 nan 0.000 0.408 213 Q N 1.599 121.511 119.800 0.187 0.000 2.399 213 Q HA 0.476 4.815 4.340 -0.000 0.000 0.276 213 Q C -1.528 174.654 176.000 0.304 0.000 1.098 213 Q CA -1.029 54.940 55.803 0.277 0.000 0.827 213 Q CB 2.514 31.466 28.738 0.358 0.000 1.386 213 Q HN 0.501 nan 8.270 nan 0.000 0.443 214 Y N 0.560 120.962 120.300 0.170 0.000 2.406 214 Y HA 0.391 4.941 4.550 -0.000 0.000 0.340 214 Y C -1.448 174.542 175.900 0.150 0.000 0.975 214 Y CA -0.605 57.584 58.100 0.148 0.000 1.056 214 Y CB 1.712 40.247 38.460 0.125 0.000 1.210 214 Y HN 0.650 nan 8.280 nan 0.000 0.448 215 E N 6.555 126.462 120.200 -0.489 0.000 2.256 215 E HA 0.386 4.736 4.350 -0.000 0.000 0.268 215 E C -1.637 174.632 176.600 -0.551 0.000 0.877 215 E CA -1.035 55.121 56.400 -0.407 0.000 0.757 215 E CB 1.645 31.259 29.700 -0.144 0.000 1.183 215 E HN 0.830 nan 8.360 nan 0.000 0.418 216 R N 2.617 122.878 120.500 -0.398 0.000 2.437 216 R HA 0.394 4.734 4.340 -0.000 0.000 0.310 216 R C -1.488 174.747 176.300 -0.108 0.000 0.955 216 R CA -0.228 55.750 56.100 -0.204 0.000 0.851 216 R CB 1.860 32.095 30.300 -0.109 0.000 1.161 216 R HN 0.461 nan 8.270 nan 0.000 0.446 217 T N 3.168 117.686 114.554 -0.061 0.000 3.011 217 T HA 0.320 4.670 4.350 -0.000 0.000 0.303 217 T C -1.538 173.125 174.700 -0.063 0.000 0.997 217 T CA -0.576 61.479 62.100 -0.076 0.000 1.007 217 T CB 1.008 69.814 68.868 -0.102 0.000 1.017 217 T HN 0.706 nan 8.240 nan 0.000 0.443 218 E N 2.381 122.533 120.200 -0.080 0.000 2.248 218 E HA 0.580 4.930 4.350 -0.000 0.000 0.267 218 E C -0.099 176.417 176.600 -0.139 0.000 0.877 218 E CA -1.216 55.128 56.400 -0.093 0.000 0.759 218 E CB 2.017 31.694 29.700 -0.038 0.000 1.182 218 E HN 0.725 nan 8.360 nan 0.000 0.418 219 G N 2.165 110.818 108.800 -0.246 0.000 2.377 219 G HA2 0.603 4.563 3.960 -0.000 0.000 0.299 219 G HA3 0.603 4.563 3.960 -0.000 0.000 0.299 219 G C -0.386 174.467 174.900 -0.077 0.000 1.150 219 G CA -0.313 44.659 45.100 -0.213 0.000 0.847 219 G HN 0.568 nan 8.290 nan 0.000 0.501 220 R N 0.250 120.791 120.500 0.067 0.000 2.728 220 R HA 0.375 4.715 4.340 -0.000 0.000 0.274 220 R C -1.238 175.138 176.300 0.127 0.000 1.030 220 R CA -1.050 55.076 56.100 0.043 0.000 0.876 220 R CB 0.912 31.249 30.300 0.061 0.000 1.259 220 R HN 0.490 nan 8.270 nan 0.000 0.468 221 H N 0.132 119.336 119.070 0.223 0.000 2.509 221 H HA 0.167 4.723 4.556 -0.000 0.000 0.359 221 H C -0.291 175.212 175.328 0.291 0.000 1.253 221 H CA -0.262 55.963 56.048 0.295 0.000 1.373 221 H CB 0.755 30.647 29.762 0.216 0.000 1.555 221 H HN 0.426 nan 8.280 nan 0.000 0.586 222 H N 1.760 121.075 119.070 0.408 0.000 2.848 222 H HA -0.042 4.514 4.556 -0.000 0.000 0.341 222 H C 1.060 176.446 175.328 0.097 0.000 1.060 222 H CA 0.038 56.161 56.048 0.126 0.000 1.444 222 H CB 0.691 30.551 29.762 0.163 0.000 1.446 222 H HN 0.494 nan 8.280 nan 0.000 0.583 223 L N 4.383 125.476 121.223 -0.217 0.000 2.349 223 L HA -0.207 4.133 4.340 -0.000 0.000 0.220 223 L C 1.450 178.557 176.870 0.395 0.000 1.130 223 L CA 0.606 55.461 54.840 0.025 0.000 0.791 223 L CB -0.357 41.633 42.059 -0.117 0.000 0.918 223 L HN 0.495 nan 8.230 nan 0.000 0.444 224 F N -0.357 119.779 119.950 0.311 0.000 2.765 224 F HA 0.232 4.758 4.527 -0.000 0.000 0.302 224 F C 1.124 177.009 175.800 0.141 0.000 1.111 224 F CA -0.427 57.707 58.000 0.223 0.000 1.359 224 F CB -0.679 38.466 39.000 0.242 0.000 1.097 224 F HN -0.072 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.424 121.223 0.335 0.000 2.949 225 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 225 L CA 0.000 54.941 54.840 0.168 0.000 0.813 225 L CB 0.000 42.147 42.059 0.147 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502