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 3ccs_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKQDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 Q N 0.854 120.614 119.800 -0.067 0.000 2.387 2 Q HA 0.900 5.240 4.340 -0.000 0.000 0.273 2 Q C -1.426 174.517 176.000 -0.096 0.000 1.089 2 Q CA -0.777 54.979 55.803 -0.078 0.000 0.824 2 Q CB 2.094 30.797 28.738 -0.058 0.000 1.367 2 Q HN 0.719 nan 8.270 nan 0.000 0.443 3 A N 0.877 123.632 122.820 -0.108 0.000 2.381 3 A HA 0.656 4.976 4.320 -0.000 0.000 0.299 3 A C -0.762 176.775 177.584 -0.079 0.000 1.049 3 A CA -0.823 51.149 52.037 -0.108 0.000 0.715 3 A CB 1.143 20.034 19.000 -0.181 0.000 1.222 3 A HN 0.641 nan 8.150 nan 0.000 0.428 4 T N 3.626 118.152 114.554 -0.048 0.000 2.799 4 T HA 0.336 4.686 4.350 -0.000 0.000 0.296 4 T C 0.468 175.105 174.700 -0.104 0.000 0.947 4 T CA 0.577 62.611 62.100 -0.110 0.000 1.141 4 T CB -0.350 68.433 68.868 -0.141 0.000 0.891 4 T HN 0.425 nan 8.240 nan 0.000 0.533 5 I N 3.045 123.511 120.570 -0.172 0.000 2.662 5 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 5 I C -0.530 175.443 176.117 -0.240 0.000 1.046 5 I CA -0.657 60.596 61.300 -0.079 0.000 1.361 5 I CB 0.700 38.667 38.000 -0.055 0.000 1.429 5 I HN 0.552 nan 8.210 nan 0.000 0.558 6 Y N 1.853 122.142 120.300 -0.018 0.000 2.462 6 Y HA 0.274 4.824 4.550 -0.000 0.000 0.346 6 Y C -0.260 175.647 175.900 0.012 0.000 0.976 6 Y CA -1.279 56.818 58.100 -0.005 0.000 1.044 6 Y CB 1.351 39.804 38.460 -0.011 0.000 1.230 6 Y HN 0.584 nan 8.280 nan 0.000 0.455 7 D N 0.408 120.902 120.400 0.156 0.000 2.387 7 D HA 0.197 4.837 4.640 -0.000 0.000 0.251 7 D C 0.586 176.970 176.300 0.139 0.000 1.141 7 D CA -0.596 53.474 54.000 0.117 0.000 0.987 7 D CB 0.865 41.707 40.800 0.070 0.000 1.116 7 D HN 0.525 nan 8.370 nan 0.000 0.491 8 L N -0.255 121.042 121.223 0.122 0.000 2.740 8 L HA -0.071 4.269 4.340 -0.000 0.000 0.242 8 L C 0.198 177.127 176.870 0.098 0.000 1.175 8 L CA 1.068 55.983 54.840 0.125 0.000 0.859 8 L CB -0.751 41.375 42.059 0.112 0.000 0.992 8 L HN 0.423 nan 8.230 nan 0.000 0.454 9 D N -0.724 119.733 120.400 0.094 0.000 2.423 9 D HA 0.153 4.793 4.640 -0.000 0.000 0.208 9 D C 1.349 177.703 176.300 0.090 0.000 1.068 9 D CA 0.769 54.815 54.000 0.076 0.000 0.860 9 D CB 0.703 41.539 40.800 0.061 0.000 0.992 9 D HN 0.219 nan 8.370 nan 0.000 0.504 10 G N 0.816 109.697 108.800 0.136 0.000 2.141 10 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.195 10 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.195 10 G C -0.472 174.580 174.900 0.253 0.000 1.012 10 G CA -0.619 44.588 45.100 0.180 0.000 0.696 10 G HN 0.146 nan 8.290 nan 0.000 0.508 11 N N 1.126 119.943 118.700 0.195 0.000 2.362 11 N HA 0.553 5.293 4.740 -0.000 0.000 0.298 11 N C 0.628 176.133 175.510 -0.007 0.000 1.048 11 N CA 0.317 53.427 53.050 0.100 0.000 0.858 11 N CB 1.554 40.069 38.487 0.048 0.000 1.218 11 N HN 0.510 nan 8.380 nan 0.000 0.488 12 T N -1.553 112.907 114.554 -0.156 0.000 2.937 12 T HA 0.004 4.354 4.350 -0.000 0.000 0.316 12 T C 0.067 174.635 174.700 -0.220 0.000 1.079 12 T CA 0.008 61.871 62.100 -0.395 0.000 1.131 12 T CB 0.708 69.384 68.868 -0.321 0.000 1.000 12 T HN 0.399 nan 8.240 nan 0.000 0.549 13 D N 1.705 121.964 120.400 -0.235 0.000 2.849 13 D HA 0.382 5.022 4.640 -0.000 0.000 0.314 13 D C 0.813 177.045 176.300 -0.113 0.000 1.210 13 D CA 0.596 54.523 54.000 -0.120 0.000 0.756 13 D CB 0.021 40.782 40.800 -0.066 0.000 1.222 13 D HN 1.222 nan 8.370 nan 0.000 0.521 14 G N 1.879 110.607 108.800 -0.121 0.000 2.584 14 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.229 14 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.229 14 G C -0.540 174.290 174.900 -0.117 0.000 1.320 14 G CA 0.113 45.155 45.100 -0.096 0.000 0.891 14 G HN 0.530 nan 8.290 nan 0.000 0.573 15 E N -2.595 117.553 120.200 -0.087 0.000 2.422 15 E HA 0.637 4.987 4.350 -0.000 0.000 0.280 15 E C -0.624 175.935 176.600 -0.067 0.000 1.091 15 E CA -0.743 55.606 56.400 -0.086 0.000 0.849 15 E CB 1.702 31.349 29.700 -0.090 0.000 1.353 15 E HN 1.920 nan 8.360 nan 0.000 0.449 16 V N -2.608 117.263 119.914 -0.072 0.000 3.181 16 V HA 0.528 4.648 4.120 -0.000 0.000 0.308 16 V C -0.973 175.073 176.094 -0.080 0.000 1.214 16 V CA -1.204 61.055 62.300 -0.067 0.000 1.053 16 V CB 1.846 33.630 31.823 -0.063 0.000 1.069 16 V HN 0.739 nan 8.190 nan 0.000 0.441 17 D N 2.067 122.425 120.400 -0.069 0.000 2.371 17 D HA 0.286 4.926 4.640 -0.000 0.000 0.256 17 D C -0.403 175.834 176.300 -0.105 0.000 1.193 17 D CA 0.071 54.029 54.000 -0.071 0.000 0.881 17 D CB 2.010 42.782 40.800 -0.045 0.000 1.143 17 D HN 0.520 nan 8.370 nan 0.000 0.473 18 L N 6.132 127.272 121.223 -0.139 0.000 2.369 18 L HA 0.206 4.546 4.340 -0.000 0.000 0.279 18 L C -2.074 174.730 176.870 -0.111 0.000 1.108 18 L CA -1.286 53.413 54.840 -0.234 0.000 0.852 18 L CB 0.299 42.183 42.059 -0.292 0.000 1.169 18 L HN 0.157 nan 8.230 nan 0.000 0.452 19 P HA -0.041 nan 4.420 nan 0.000 0.267 19 P C -0.161 177.233 177.300 0.157 0.000 1.195 19 P CA -0.004 63.147 63.100 0.085 0.000 0.773 19 P CB 0.664 32.450 31.700 0.142 0.000 0.837 20 D N 0.823 121.276 120.400 0.089 0.000 2.158 20 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 20 D C 1.835 178.176 176.300 0.068 0.000 0.995 20 D CA 1.577 55.617 54.000 0.066 0.000 0.846 20 D CB -0.831 39.987 40.800 0.031 0.000 0.941 20 D HN 0.297 nan 8.370 nan 0.000 0.456 21 V N -0.931 119.008 119.914 0.043 0.000 2.370 21 V HA -0.284 3.836 4.120 -0.000 0.000 0.252 21 V C 2.012 178.028 176.094 -0.130 0.000 1.068 21 V CA 1.458 63.711 62.300 -0.079 0.000 1.061 21 V CB -1.393 30.316 31.823 -0.190 0.000 0.656 21 V HN -0.001 nan 8.190 nan 0.000 0.455 22 F N 1.196 121.112 119.950 -0.056 0.000 2.722 22 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 22 F C 2.124 177.902 175.800 -0.036 0.000 1.175 22 F CA 1.258 59.224 58.000 -0.056 0.000 1.462 22 F CB -0.536 38.409 39.000 -0.092 0.000 1.111 22 F HN 0.295 nan 8.300 nan 0.000 0.592 23 E N -1.136 119.123 120.200 0.098 0.000 2.548 23 E HA 0.085 4.435 4.350 -0.000 0.000 0.206 23 E C 0.242 176.854 176.600 0.019 0.000 1.005 23 E CA -0.071 56.362 56.400 0.056 0.000 0.951 23 E CB 0.362 30.090 29.700 0.048 0.000 1.035 23 E HN 0.047 nan 8.360 nan 0.000 0.470 24 T N 3.936 118.486 114.554 -0.006 0.000 2.901 24 T HA 0.120 4.470 4.350 -0.000 0.000 0.301 24 T C -2.227 172.466 174.700 -0.012 0.000 1.012 24 T CA -1.206 60.881 62.100 -0.021 0.000 1.135 24 T CB 0.700 69.538 68.868 -0.051 0.000 0.936 24 T HN 0.029 nan 8.240 nan 0.000 0.539 25 P HA 0.107 nan 4.420 nan 0.000 0.267 25 P C -0.364 176.933 177.300 -0.005 0.000 1.209 25 P CA -0.283 62.816 63.100 -0.001 0.000 0.763 25 P CB 0.358 32.058 31.700 -0.000 0.000 0.816 26 V N 6.046 125.961 119.914 0.001 0.000 2.529 26 V HA 0.030 4.150 4.120 -0.000 0.000 0.292 26 V C 1.310 177.405 176.094 0.001 0.000 1.028 26 V CA 0.543 62.844 62.300 0.001 0.000 1.074 26 V CB -0.574 31.255 31.823 0.010 0.000 0.958 26 V HN 0.497 nan 8.190 nan 0.000 0.481 27 R N 2.913 123.411 120.500 -0.002 0.000 2.585 27 R HA 0.190 4.530 4.340 -0.000 0.000 0.278 27 R C 1.394 177.694 176.300 0.000 0.000 1.663 27 R CA 0.113 56.212 56.100 -0.001 0.000 1.592 27 R CB 1.068 31.366 30.300 -0.004 0.000 1.200 27 R HN 0.929 nan 8.270 nan 0.000 0.611 28 S N 0.384 116.087 115.700 0.004 0.000 2.420 28 S HA -0.251 4.219 4.470 -0.000 0.000 0.237 28 S C 1.580 176.182 174.600 0.003 0.000 1.023 28 S CA 1.732 59.935 58.200 0.005 0.000 0.991 28 S CB -0.094 63.111 63.200 0.009 0.000 0.792 28 S HN 0.657 nan 8.310 nan 0.000 0.488 29 D N 2.062 122.464 120.400 0.002 0.000 2.117 29 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 29 D C 2.004 178.304 176.300 0.000 0.000 0.982 29 D CA 0.977 54.978 54.000 0.002 0.000 0.828 29 D CB -0.539 40.262 40.800 0.001 0.000 0.967 29 D HN 0.496 nan 8.370 nan 0.000 0.464 30 L N -0.034 121.188 121.223 -0.001 0.000 2.240 30 L HA 0.057 4.397 4.340 -0.000 0.000 0.211 30 L C 2.747 179.615 176.870 -0.003 0.000 1.106 30 L CA 0.226 55.064 54.840 -0.003 0.000 0.793 30 L CB -0.124 41.932 42.059 -0.005 0.000 0.927 30 L HN -0.012 nan 8.230 nan 0.000 0.446 31 I N 0.002 120.571 120.570 -0.002 0.000 2.133 31 I HA -0.177 3.993 4.170 -0.000 0.000 0.238 31 I C 2.627 178.745 176.117 0.001 0.000 1.074 31 I CA 1.498 62.797 61.300 -0.002 0.000 1.342 31 I CB -0.835 37.164 38.000 -0.000 0.000 1.053 31 I HN 0.227 nan 8.210 nan 0.000 0.404 32 G N 0.768 109.570 108.800 0.003 0.000 2.485 32 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.221 32 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.221 32 G C 1.693 176.595 174.900 0.003 0.000 1.115 32 G CA 1.033 46.135 45.100 0.003 0.000 0.751 32 G HN 0.341 nan 8.290 nan 0.000 0.567 33 K N 0.458 120.858 120.400 0.002 0.000 2.025 33 K HA 0.137 4.457 4.320 -0.000 0.000 0.207 33 K C 2.790 179.391 176.600 0.002 0.000 1.049 33 K CA 1.156 57.443 56.287 0.001 0.000 0.933 33 K CB -0.314 32.186 32.500 0.000 0.000 0.714 33 K HN 0.177 nan 8.250 nan 0.000 0.438 34 A N 0.607 123.427 122.820 0.000 0.000 1.969 34 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 34 A C 2.156 179.741 177.584 0.002 0.000 1.169 34 A CA 1.387 53.425 52.037 0.000 0.000 0.635 34 A CB -0.406 18.593 19.000 -0.002 0.000 0.810 34 A HN 0.189 nan 8.150 nan 0.000 0.445 35 V N -0.402 119.514 119.914 0.003 0.000 2.379 35 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 35 V C 2.566 178.663 176.094 0.005 0.000 1.044 35 V CA 1.934 64.236 62.300 0.004 0.000 1.036 35 V CB -0.709 31.117 31.823 0.005 0.000 0.664 35 V HN 0.507 nan 8.190 nan 0.000 0.453 36 R N -0.072 120.431 120.500 0.005 0.000 2.096 36 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 36 R C 2.396 178.700 176.300 0.007 0.000 1.127 36 R CA 1.379 57.482 56.100 0.006 0.000 0.968 36 R CB -0.450 29.854 30.300 0.005 0.000 0.861 36 R HN 0.541 nan 8.270 nan 0.000 0.440 37 A N 0.923 123.747 122.820 0.006 0.000 1.898 37 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 37 A C 2.311 179.899 177.584 0.007 0.000 1.181 37 A CA 1.627 53.668 52.037 0.006 0.000 0.620 37 A CB -0.574 18.429 19.000 0.004 0.000 0.819 37 A HN 0.394 nan 8.150 nan 0.000 0.442 38 A N -0.748 122.076 122.820 0.006 0.000 1.969 38 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 38 A C 2.109 179.698 177.584 0.008 0.000 1.169 38 A CA 1.587 53.628 52.037 0.007 0.000 0.635 38 A CB -0.492 18.512 19.000 0.006 0.000 0.810 38 A HN 0.666 nan 8.150 nan 0.000 0.445 39 Q N -0.774 119.031 119.800 0.008 0.000 2.123 39 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 39 Q C 2.379 178.385 176.000 0.011 0.000 0.966 39 Q CA 1.207 57.015 55.803 0.009 0.000 0.845 39 Q CB -0.306 28.436 28.738 0.007 0.000 0.907 39 Q HN 0.673 nan 8.270 nan 0.000 0.439 40 A N 1.404 124.231 122.820 0.013 0.000 1.968 40 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 40 A C 1.659 179.254 177.584 0.019 0.000 1.169 40 A CA 1.028 53.075 52.037 0.017 0.000 0.638 40 A CB -0.282 18.729 19.000 0.017 0.000 0.812 40 A HN 0.259 nan 8.150 nan 0.000 0.446 41 N N 0.237 118.946 118.700 0.015 0.000 2.519 41 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 41 N C 1.401 176.920 175.510 0.016 0.000 1.062 41 N CA 1.398 54.457 53.050 0.015 0.000 0.910 41 N CB -0.252 38.242 38.487 0.011 0.000 0.958 41 N HN 0.813 nan 8.380 nan 0.000 0.445 42 R N -0.739 119.770 120.500 0.015 0.000 2.432 42 R HA 0.289 4.629 4.340 -0.000 0.000 0.260 42 R C -0.123 176.187 176.300 0.016 0.000 0.935 42 R CA -0.370 55.738 56.100 0.014 0.000 1.080 42 R CB 0.256 30.563 30.300 0.011 0.000 1.155 42 R HN -0.261 nan 8.270 nan 0.000 0.531 43 K N 2.142 122.555 120.400 0.022 0.000 2.249 43 K HA 0.159 4.479 4.320 -0.000 0.000 0.280 43 K C -0.476 176.150 176.600 0.044 0.000 1.033 43 K CA -0.096 56.208 56.287 0.028 0.000 0.946 43 K CB 1.199 33.721 32.500 0.037 0.000 1.005 43 K HN 0.192 nan 8.250 nan 0.000 0.469 44 Q N 1.398 121.226 119.800 0.047 0.000 2.230 44 Q HA 0.200 4.540 4.340 -0.000 0.000 0.248 44 Q C -0.635 175.449 176.000 0.140 0.000 0.915 44 Q CA -0.810 55.034 55.803 0.069 0.000 0.900 44 Q CB 1.095 29.862 28.738 0.048 0.000 1.229 44 Q HN 0.464 nan 8.270 nan 0.000 0.439 45 D N 1.594 122.068 120.400 0.124 0.000 2.414 45 D HA 0.132 4.772 4.640 -0.000 0.000 0.242 45 D C -0.757 175.676 176.300 0.221 0.000 1.129 45 D CA 0.720 54.803 54.000 0.139 0.000 0.885 45 D CB 0.417 41.251 40.800 0.057 0.000 1.198 45 D HN 0.400 nan 8.370 nan 0.000 0.437 46 Y N -1.425 118.876 120.300 0.002 0.000 2.655 46 Y HA 0.707 5.257 4.550 -0.000 0.000 0.336 46 Y C -0.338 175.563 175.900 0.002 0.000 1.154 46 Y CA -1.144 56.958 58.100 0.003 0.000 1.055 46 Y CB 1.585 40.047 38.460 0.003 0.000 1.295 46 Y HN 0.492 nan 8.280 nan 0.000 0.465 47 G N 0.438 109.237 108.800 -0.002 0.000 2.361 47 G HA2 0.447 4.407 3.960 -0.000 0.000 0.299 47 G HA3 0.447 4.407 3.960 -0.000 0.000 0.299 47 G C -1.482 173.423 174.900 0.009 0.000 1.544 47 G CA -0.561 44.474 45.100 -0.109 0.000 0.860 47 G HN 1.136 nan 8.290 nan 0.000 0.610 48 S N 0.181 115.880 115.700 -0.003 0.000 2.634 48 S HA 0.498 4.968 4.470 -0.000 0.000 0.261 48 S C 0.048 174.651 174.600 0.006 0.000 1.271 48 S CA -0.498 57.713 58.200 0.019 0.000 0.985 48 S CB 1.416 64.624 63.200 0.014 0.000 0.968 48 S HN 0.671 nan 8.310 nan 0.000 0.568 49 D N 0.691 121.104 120.400 0.021 0.000 2.401 49 D HA 0.019 4.659 4.640 -0.000 0.000 0.254 49 D C 1.060 177.361 176.300 0.003 0.000 1.192 49 D CA 0.104 54.123 54.000 0.032 0.000 0.885 49 D CB 0.534 41.369 40.800 0.058 0.000 1.147 49 D HN 0.557 nan 8.370 nan 0.000 0.478 50 E N 2.921 123.102 120.200 -0.033 0.000 2.273 50 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 50 E C 0.559 176.987 176.600 -0.287 0.000 1.002 50 E CA 1.060 57.357 56.400 -0.171 0.000 0.828 50 E CB 0.054 29.610 29.700 -0.240 0.000 0.747 50 E HN 0.673 nan 8.360 nan 0.000 0.491 51 Y N -0.630 119.664 120.300 -0.010 0.000 2.557 51 Y HA 0.324 4.874 4.550 -0.000 0.000 0.247 51 Y C 0.650 176.543 175.900 -0.011 0.000 1.164 51 Y CA -0.494 57.600 58.100 -0.011 0.000 1.218 51 Y CB 0.842 39.297 38.460 -0.009 0.000 1.210 51 Y HN -0.151 nan 8.280 nan 0.000 0.529 52 A N 0.525 123.409 122.820 0.106 0.000 2.522 52 A HA 0.392 4.712 4.320 -0.000 0.000 0.256 52 A C 1.571 179.183 177.584 0.048 0.000 1.086 52 A CA 1.083 53.160 52.037 0.066 0.000 0.763 52 A CB -0.793 18.230 19.000 0.038 0.000 1.024 52 A HN 0.930 nan 8.150 nan 0.000 0.502 53 G N 1.291 110.117 108.800 0.044 0.000 2.199 53 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 53 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 53 G C 0.586 175.508 174.900 0.036 0.000 0.982 53 G CA 0.508 45.624 45.100 0.027 0.000 0.632 53 G HN 0.828 nan 8.290 nan 0.000 0.529 54 L N -0.254 121.016 121.223 0.079 0.000 2.640 54 L HA 0.274 4.614 4.340 -0.000 0.000 0.230 54 L C 1.649 178.569 176.870 0.084 0.000 1.123 54 L CA -0.129 54.772 54.840 0.102 0.000 0.900 54 L CB 0.181 42.359 42.059 0.198 0.000 1.146 54 L HN 0.117 nan 8.230 nan 0.000 0.484 55 R N 0.538 121.070 120.500 0.052 0.000 4.496 55 R HA 0.176 4.516 4.340 -0.000 0.000 0.211 55 R C -0.210 176.086 176.300 -0.006 0.000 1.738 55 R CA 0.078 56.179 56.100 0.002 0.000 1.528 55 R CB 0.040 30.334 30.300 -0.010 0.000 1.414 55 R HN -0.079 nan 8.270 nan 0.000 0.812 56 T N 0.104 114.656 114.554 -0.004 0.000 2.957 56 T HA 0.252 4.602 4.350 -0.000 0.000 0.336 56 T C -2.499 172.192 174.700 -0.014 0.000 1.462 56 T CA -1.188 60.906 62.100 -0.011 0.000 1.073 56 T CB 1.659 70.521 68.868 -0.011 0.000 1.319 56 T HN 0.145 nan 8.240 nan 0.000 0.485 57 P HA 0.401 nan 4.420 nan 0.000 0.254 57 P C 0.210 177.489 177.300 -0.034 0.000 1.494 57 P CA -0.224 62.864 63.100 -0.020 0.000 0.961 57 P CB -0.370 31.322 31.700 -0.014 0.000 1.493 58 A N 0.631 123.425 122.820 -0.044 0.000 2.587 58 A HA 0.018 4.338 4.320 -0.000 0.000 0.235 58 A C 0.280 177.802 177.584 -0.103 0.000 1.044 58 A CA 0.639 52.629 52.037 -0.079 0.000 0.754 58 A CB -0.169 18.786 19.000 -0.075 0.000 0.968 58 A HN 0.372 nan 8.150 nan 0.000 0.509 59 E N 1.237 121.332 120.200 -0.174 0.000 2.340 59 E HA 0.464 4.814 4.350 -0.000 0.000 0.273 59 E C -0.823 175.556 176.600 -0.369 0.000 0.891 59 E CA -0.503 55.780 56.400 -0.195 0.000 0.757 59 E CB 1.816 31.439 29.700 -0.128 0.000 1.231 59 E HN 0.668 nan 8.360 nan 0.000 0.439 60 S N 2.842 118.380 115.700 -0.270 0.000 2.537 60 S HA 0.245 4.715 4.470 -0.000 0.000 0.275 60 S C 0.291 174.732 174.600 -0.266 0.000 1.272 60 S CA -0.411 57.610 58.200 -0.299 0.000 1.050 60 S CB 0.241 63.363 63.200 -0.130 0.000 0.961 60 S HN 0.538 nan 8.310 nan 0.000 0.496 61 F N 3.778 123.683 119.950 -0.075 0.000 2.811 61 F HA 0.232 4.759 4.527 -0.000 0.000 0.301 61 F C 1.915 177.610 175.800 -0.174 0.000 1.151 61 F CA 0.237 58.182 58.000 -0.092 0.000 1.412 61 F CB -0.376 38.590 39.000 -0.058 0.000 1.113 61 F HN 0.979 nan 8.300 nan 0.000 0.579 62 G N 0.449 109.134 108.800 -0.192 0.000 2.539 62 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.256 62 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.256 62 G C -0.108 174.435 174.900 -0.595 0.000 1.233 62 G CA -0.321 44.460 45.100 -0.532 0.000 0.936 62 G HN 0.256 nan 8.290 nan 0.000 0.571 63 S N -0.014 115.500 115.700 -0.310 0.000 2.693 63 S HA 0.701 5.171 4.470 -0.000 0.000 0.276 63 S C 1.339 175.950 174.600 0.019 0.000 1.192 63 S CA 1.019 59.232 58.200 0.020 0.000 0.994 63 S CB 1.299 64.576 63.200 0.127 0.000 1.012 63 S HN 2.622 nan 8.310 nan 0.000 0.550 64 G N 1.305 110.135 108.800 0.050 0.000 2.612 64 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.200 64 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.200 64 G C 0.563 175.473 174.900 0.017 0.000 1.053 64 G CA -0.058 45.055 45.100 0.022 0.000 0.707 64 G HN 0.714 nan 8.290 nan 0.000 0.497 65 R N 1.262 121.780 120.500 0.029 0.000 2.426 65 R HA 0.517 4.857 4.340 -0.000 0.000 0.263 65 R C 1.394 177.721 176.300 0.046 0.000 0.961 65 R CA 0.679 56.792 56.100 0.021 0.000 1.086 65 R CB 0.065 30.366 30.300 0.002 0.000 1.186 65 R HN 1.591 nan 8.270 nan 0.000 0.537 66 G N 1.071 109.906 108.800 0.059 0.000 2.295 66 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.287 66 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.287 66 G C -0.494 174.450 174.900 0.073 0.000 1.055 66 G CA 0.335 45.470 45.100 0.059 0.000 0.922 66 G HN 0.535 nan 8.290 nan 0.000 0.503 67 Q N -1.280 118.586 119.800 0.111 0.000 2.456 67 Q HA 0.706 5.046 4.340 -0.000 0.000 0.284 67 Q C 0.207 176.309 176.000 0.171 0.000 1.061 67 Q CA -0.547 55.327 55.803 0.119 0.000 0.799 67 Q CB 1.982 30.794 28.738 0.124 0.000 1.445 67 Q HN 0.934 nan 8.270 nan 0.000 0.411 68 A N 0.641 123.531 122.820 0.116 0.000 2.498 68 A HA 0.050 4.369 4.320 -0.000 0.000 0.239 68 A C -0.549 177.162 177.584 0.212 0.000 1.068 68 A CA 0.193 52.291 52.037 0.101 0.000 0.766 68 A CB -0.190 18.833 19.000 0.038 0.000 1.003 68 A HN 0.747 nan 8.150 nan 0.000 0.497 69 H N 1.466 120.541 119.070 0.009 0.000 3.220 69 H HA 0.269 4.825 4.556 -0.000 0.000 0.225 69 H C -0.603 174.708 175.328 -0.029 0.000 1.869 69 H CA -0.576 55.470 56.048 -0.003 0.000 1.428 69 H CB -0.410 29.353 29.762 0.001 0.000 1.792 69 H HN 0.307 nan 8.280 nan 0.000 0.595 70 V N 3.212 123.166 119.914 0.067 0.000 2.427 70 V HA 0.169 4.289 4.120 -0.000 0.000 0.286 70 V C -1.951 174.100 176.094 -0.071 0.000 1.034 70 V CA -2.303 59.997 62.300 0.001 0.000 0.893 70 V CB 1.631 33.453 31.823 -0.001 0.000 0.982 70 V HN 0.403 nan 8.190 nan 0.000 0.452 71 P HA 0.250 nan 4.420 nan 0.000 0.265 71 P C -0.633 176.567 177.300 -0.167 0.000 1.193 71 P CA 0.124 63.136 63.100 -0.145 0.000 0.765 71 P CB 0.514 32.158 31.700 -0.093 0.000 0.823 72 K N 1.972 122.210 120.400 -0.270 0.000 2.480 72 K HA 0.647 4.967 4.320 -0.000 0.000 0.258 72 K C -1.035 175.459 176.600 -0.176 0.000 0.990 72 K CA -0.795 55.363 56.287 -0.215 0.000 0.857 72 K CB 1.979 34.335 32.500 -0.240 0.000 1.384 72 K HN 0.176 nan 8.250 nan 0.000 0.446 73 Q N 1.213 120.968 119.800 -0.076 0.000 2.280 73 Q HA 0.217 4.557 4.340 -0.000 0.000 0.259 73 Q C -1.851 174.156 176.000 0.013 0.000 0.964 73 Q CA -0.111 55.676 55.803 -0.027 0.000 0.844 73 Q CB 1.159 29.880 28.738 -0.027 0.000 1.334 73 Q HN 0.612 nan 8.270 nan 0.000 0.423 74 D N 3.455 123.882 120.400 0.046 0.000 2.837 74 D HA -0.178 4.462 4.640 -0.000 0.000 0.230 74 D C 0.662 176.996 176.300 0.057 0.000 1.152 74 D CA 2.157 56.188 54.000 0.052 0.000 0.736 74 D CB -1.213 39.605 40.800 0.030 0.000 1.084 74 D HN 1.147 nan 8.370 nan 0.000 0.429 75 G N -1.224 107.627 108.800 0.085 0.000 2.148 75 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.254 75 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.254 75 G C 0.288 175.217 174.900 0.049 0.000 0.981 75 G CA 0.348 45.501 45.100 0.088 0.000 0.670 75 G HN 0.445 nan 8.290 nan 0.000 0.528 76 R N 0.444 120.959 120.500 0.024 0.000 2.387 76 R HA 0.750 5.090 4.340 -0.000 0.000 0.314 76 R C 0.542 176.834 176.300 -0.013 0.000 0.958 76 R CA 0.287 56.392 56.100 0.008 0.000 0.846 76 R CB 1.221 31.525 30.300 0.006 0.000 1.147 76 R HN 0.699 nan 8.270 nan 0.000 0.447 77 A N 3.129 125.941 122.820 -0.012 0.000 2.462 77 A HA 0.557 4.877 4.320 -0.000 0.000 0.243 77 A C -0.142 177.426 177.584 -0.027 0.000 1.076 77 A CA 0.172 52.193 52.037 -0.027 0.000 0.773 77 A CB 0.298 19.289 19.000 -0.015 0.000 1.010 77 A HN 0.568 nan 8.150 nan 0.000 0.493 78 R N -0.535 119.942 120.500 -0.038 0.000 2.795 78 R HA 0.624 4.964 4.340 -0.000 0.000 0.268 78 R C 0.965 177.248 176.300 -0.029 0.000 1.041 78 R CA 0.003 56.085 56.100 -0.030 0.000 0.927 78 R CB 0.671 30.952 30.300 -0.031 0.000 1.235 78 R HN 0.980 nan 8.270 nan 0.000 0.463 79 R N -0.707 119.781 120.500 -0.019 0.000 1.227 79 R HA -0.243 4.097 4.340 -0.000 0.000 0.022 79 R C -0.234 176.053 176.300 -0.023 0.000 0.961 79 R CA 2.117 58.208 56.100 -0.017 0.000 1.953 79 R CB -1.931 28.358 30.300 -0.018 0.000 0.169 79 R HN 0.554 nan 8.270 nan 0.000 0.722 80 V N -0.000 119.897 119.914 -0.027 0.000 2.790 80 V HA -0.029 4.091 4.120 -0.000 0.000 0.304 80 V C -1.427 174.648 176.094 -0.032 0.000 1.142 80 V CA 0.187 62.468 62.300 -0.031 0.000 1.282 80 V CB 0.333 32.140 31.823 -0.027 0.000 0.877 80 V HN 0.398 nan 8.190 nan 0.000 0.504 81 P HA -0.230 nan 4.420 nan 0.000 0.218 81 P C 1.703 178.985 177.300 -0.030 0.000 1.152 81 P CA 2.073 65.145 63.100 -0.047 0.000 0.857 81 P CB -0.056 31.603 31.700 -0.069 0.000 0.787 82 Q N -0.936 118.849 119.800 -0.024 0.000 2.451 82 Q HA 0.083 4.423 4.340 -0.000 0.000 0.206 82 Q C 0.496 176.488 176.000 -0.012 0.000 0.947 82 Q CA 0.478 56.272 55.803 -0.016 0.000 0.937 82 Q CB -0.321 28.409 28.738 -0.013 0.000 1.025 82 Q HN 0.059 nan 8.270 nan 0.000 0.511 83 A N 1.131 123.943 122.820 -0.014 0.000 2.310 83 A HA 0.501 4.821 4.320 -0.000 0.000 0.299 83 A C -0.168 177.411 177.584 -0.008 0.000 1.147 83 A CA -0.636 51.394 52.037 -0.011 0.000 0.818 83 A CB 1.174 20.166 19.000 -0.014 0.000 1.096 83 A HN 0.118 nan 8.150 nan 0.000 0.495 84 V N 4.015 123.926 119.914 -0.005 0.000 2.599 84 V HA 0.124 4.244 4.120 -0.000 0.000 0.300 84 V C 0.575 176.668 176.094 -0.003 0.000 1.034 84 V CA 0.496 62.794 62.300 -0.002 0.000 1.115 84 V CB 0.326 32.149 31.823 0.000 0.000 0.934 84 V HN 1.025 nan 8.190 nan 0.000 0.485 85 K N 1.353 121.752 120.400 -0.002 0.000 3.509 85 K HA -0.136 4.184 4.320 -0.000 0.000 0.302 85 K C 0.620 177.219 176.600 -0.002 0.000 1.355 85 K CA 1.041 57.328 56.287 -0.000 0.000 0.953 85 K CB -1.866 30.634 32.500 0.001 0.000 1.321 85 K HN 1.000 nan 8.250 nan 0.000 0.461 86 G N 1.272 110.067 108.800 -0.007 0.000 2.621 86 G HA2 0.364 4.324 3.960 -0.000 0.000 0.271 86 G HA3 0.364 4.324 3.960 -0.000 0.000 0.271 86 G C 0.300 175.193 174.900 -0.012 0.000 1.236 86 G CA -0.235 44.858 45.100 -0.012 0.000 0.958 86 G HN 0.341 nan 8.290 nan 0.000 0.512 87 R N -1.272 119.216 120.500 -0.020 0.000 2.707 87 R HA 0.441 4.781 4.340 -0.000 0.000 0.270 87 R C -0.125 176.151 176.300 -0.040 0.000 1.083 87 R CA -0.365 55.719 56.100 -0.027 0.000 1.182 87 R CB 0.452 30.729 30.300 -0.038 0.000 1.084 87 R HN 0.252 nan 8.270 nan 0.000 0.528 88 S N 0.386 116.061 115.700 -0.042 0.000 2.439 88 S HA 0.286 4.756 4.470 -0.000 0.000 0.282 88 S C 1.196 175.741 174.600 -0.092 0.000 1.170 88 S CA 0.004 58.177 58.200 -0.045 0.000 1.054 88 S CB 1.013 64.200 63.200 -0.023 0.000 0.956 88 S HN 0.710 nan 8.310 nan 0.000 0.490 89 A N 4.705 127.446 122.820 -0.132 0.000 1.869 89 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 89 A C 0.724 178.024 177.584 -0.474 0.000 1.203 89 A CA 1.536 53.392 52.037 -0.301 0.000 0.638 89 A CB -0.423 18.394 19.000 -0.305 0.000 0.831 89 A HN 0.892 nan 8.150 nan 0.000 0.450 90 H N -0.830 118.224 119.070 -0.026 0.000 2.607 90 H HA 0.355 4.911 4.556 -0.000 0.000 0.248 90 H C -2.597 172.710 175.328 -0.035 0.000 1.355 90 H CA -1.599 54.429 56.048 -0.033 0.000 1.524 90 H CB 0.371 30.116 29.762 -0.027 0.000 1.563 90 H HN 0.486 nan 8.280 nan 0.000 0.509 91 P HA 0.358 nan 4.420 nan 0.000 0.284 91 P C -2.775 174.501 177.300 -0.040 0.000 1.292 91 P CA -1.890 61.211 63.100 0.002 0.000 0.800 91 P CB 0.731 32.420 31.700 -0.019 0.000 1.188 92 P HA 0.215 nan 4.420 nan 0.000 0.268 92 P C -0.577 176.573 177.300 -0.250 0.000 1.204 92 P CA 0.359 63.309 63.100 -0.250 0.000 0.768 92 P CB 0.282 31.747 31.700 -0.392 0.000 0.842 93 K N 1.587 121.834 120.400 -0.255 0.000 2.270 93 K HA 0.314 4.634 4.320 -0.000 0.000 0.255 93 K C 0.926 177.412 176.600 -0.190 0.000 0.936 93 K CA -0.597 55.584 56.287 -0.177 0.000 0.809 93 K CB 1.372 33.806 32.500 -0.109 0.000 1.131 93 K HN 0.208 nan 8.250 nan 0.000 0.427 94 T N 1.736 116.212 114.554 -0.130 0.000 2.821 94 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 94 T C 1.012 175.675 174.700 -0.062 0.000 1.046 94 T CA 1.550 63.598 62.100 -0.086 0.000 1.139 94 T CB -0.051 68.792 68.868 -0.041 0.000 0.871 94 T HN 0.572 nan 8.240 nan 0.000 0.454 95 E N 1.191 121.356 120.200 -0.058 0.000 2.273 95 E HA -0.043 4.307 4.350 -0.000 0.000 0.198 95 E C 0.980 177.554 176.600 -0.042 0.000 1.002 95 E CA 0.611 56.986 56.400 -0.043 0.000 0.828 95 E CB -0.128 29.547 29.700 -0.041 0.000 0.747 95 E HN 0.424 nan 8.360 nan 0.000 0.491 96 K N 1.750 122.114 120.400 -0.060 0.000 2.448 96 K HA -0.056 4.264 4.320 -0.000 0.000 0.278 96 K C -0.491 176.091 176.600 -0.031 0.000 1.009 96 K CA -0.139 56.116 56.287 -0.053 0.000 0.995 96 K CB 0.488 32.940 32.500 -0.081 0.000 0.917 96 K HN -0.162 nan 8.250 nan 0.000 0.481 97 D N 3.691 124.079 120.400 -0.019 0.000 2.347 97 D HA 0.106 4.746 4.640 -0.000 0.000 0.235 97 D C -0.120 176.181 176.300 0.002 0.000 1.149 97 D CA -0.115 53.881 54.000 -0.006 0.000 0.850 97 D CB 0.679 41.476 40.800 -0.006 0.000 1.061 97 D HN 0.478 nan 8.370 nan 0.000 0.487 98 R N 1.554 122.063 120.500 0.014 0.000 2.427 98 R HA 0.154 4.494 4.340 -0.000 0.000 0.262 98 R C 0.534 176.849 176.300 0.025 0.000 0.943 98 R CA -0.292 55.825 56.100 0.028 0.000 1.081 98 R CB 0.332 30.665 30.300 0.055 0.000 1.166 98 R HN 0.372 nan 8.270 nan 0.000 0.534 99 S N -0.142 115.568 115.700 0.016 0.000 2.651 99 S HA 0.582 5.052 4.470 -0.000 0.000 0.291 99 S C -0.166 174.440 174.600 0.010 0.000 1.141 99 S CA -0.837 57.372 58.200 0.014 0.000 1.027 99 S CB 1.397 64.604 63.200 0.012 0.000 1.043 99 S HN 0.060 nan 8.310 nan 0.000 0.530 100 L N 1.495 122.723 121.223 0.009 0.000 2.362 100 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 100 L C -0.967 175.906 176.870 0.005 0.000 1.002 100 L CA -0.957 53.886 54.840 0.006 0.000 0.818 100 L CB 1.815 43.878 42.059 0.007 0.000 1.298 100 L HN 0.600 nan 8.230 nan 0.000 0.420 101 D N 2.080 122.482 120.400 0.003 0.000 2.253 101 D HA 0.687 5.327 4.640 -0.000 0.000 0.249 101 D C -1.003 175.298 176.300 0.002 0.000 1.049 101 D CA -0.101 53.901 54.000 0.002 0.000 0.929 101 D CB 2.008 42.809 40.800 0.001 0.000 1.176 101 D HN 0.063 nan 8.370 nan 0.000 0.437 102 L N 1.897 123.121 121.223 0.001 0.000 2.516 102 L HA 0.329 4.669 4.340 -0.000 0.000 0.267 102 L C -1.300 175.570 176.870 -0.000 0.000 0.957 102 L CA -0.586 54.255 54.840 0.001 0.000 0.860 102 L CB 1.623 43.682 42.059 0.001 0.000 1.265 102 L HN 0.203 nan 8.230 nan 0.000 0.403 103 N N 2.865 121.565 118.700 -0.001 0.000 2.412 103 N HA 0.032 4.772 4.740 -0.000 0.000 0.254 103 N C 0.594 176.103 175.510 -0.002 0.000 1.232 103 N CA 0.083 53.132 53.050 -0.001 0.000 0.880 103 N CB 0.596 39.082 38.487 -0.002 0.000 1.076 103 N HN 0.545 nan 8.380 nan 0.000 0.458 104 D N 1.997 122.396 120.400 -0.001 0.000 2.133 104 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 104 D C 1.223 177.522 176.300 -0.003 0.000 0.997 104 D CA 1.490 55.489 54.000 -0.002 0.000 0.840 104 D CB 0.150 40.949 40.800 -0.001 0.000 0.947 104 D HN 0.522 nan 8.370 nan 0.000 0.452 105 K N 0.462 120.859 120.400 -0.004 0.000 2.026 105 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 105 K C 2.147 178.743 176.600 -0.006 0.000 1.048 105 K CA 0.930 57.214 56.287 -0.005 0.000 0.929 105 K CB -0.112 32.386 32.500 -0.004 0.000 0.713 105 K HN 0.130 nan 8.250 nan 0.000 0.439 106 E N 0.821 121.018 120.200 -0.005 0.000 2.118 106 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 106 E C 2.172 178.768 176.600 -0.007 0.000 0.992 106 E CA 1.042 57.438 56.400 -0.006 0.000 0.804 106 E CB 0.150 29.847 29.700 -0.004 0.000 0.741 106 E HN 0.148 nan 8.360 nan 0.000 0.458 107 R N 0.097 120.594 120.500 -0.006 0.000 2.062 107 R HA -0.114 4.226 4.340 -0.000 0.000 0.226 107 R C 2.287 178.581 176.300 -0.009 0.000 1.125 107 R CA 1.466 57.563 56.100 -0.006 0.000 0.966 107 R CB -0.026 30.272 30.300 -0.003 0.000 0.861 107 R HN 0.213 nan 8.270 nan 0.000 0.433 108 Q N 0.435 120.229 119.800 -0.010 0.000 2.096 108 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 108 Q C 2.095 178.082 176.000 -0.021 0.000 0.982 108 Q CA 1.445 57.240 55.803 -0.013 0.000 0.850 108 Q CB -0.173 28.558 28.738 -0.011 0.000 0.901 108 Q HN 0.217 nan 8.270 nan 0.000 0.422 109 L N 0.575 121.787 121.223 -0.018 0.000 2.083 109 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 109 L C 2.054 178.908 176.870 -0.026 0.000 1.083 109 L CA 2.070 56.897 54.840 -0.022 0.000 0.752 109 L CB -0.772 41.277 42.059 -0.016 0.000 0.899 109 L HN 0.128 nan 8.230 nan 0.000 0.433 110 A N -1.493 121.314 122.820 -0.020 0.000 1.968 110 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 110 A C 2.238 179.806 177.584 -0.028 0.000 1.169 110 A CA 1.489 53.514 52.037 -0.020 0.000 0.638 110 A CB -0.846 18.146 19.000 -0.012 0.000 0.812 110 A HN 0.289 nan 8.150 nan 0.000 0.446 111 V N 0.176 120.072 119.914 -0.029 0.000 2.295 111 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 111 V C 2.657 178.712 176.094 -0.065 0.000 1.049 111 V CA 2.338 64.617 62.300 -0.036 0.000 1.024 111 V CB -0.809 30.998 31.823 -0.027 0.000 0.648 111 V HN 0.552 nan 8.190 nan 0.000 0.447 112 R N -0.031 120.424 120.500 -0.074 0.000 2.070 112 R HA -0.146 4.194 4.340 -0.000 0.000 0.233 112 R C 2.660 178.885 176.300 -0.124 0.000 1.137 112 R CA 1.679 57.709 56.100 -0.117 0.000 0.945 112 R CB -0.759 29.488 30.300 -0.088 0.000 0.845 112 R HN 0.459 nan 8.270 nan 0.000 0.430 113 S N 0.339 115.994 115.700 -0.075 0.000 2.400 113 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 113 S C 1.993 176.560 174.600 -0.055 0.000 1.025 113 S CA 1.198 59.364 58.200 -0.058 0.000 0.993 113 S CB -0.116 63.064 63.200 -0.032 0.000 0.808 113 S HN 0.448 nan 8.310 nan 0.000 0.478 114 A N 0.934 123.722 122.820 -0.053 0.000 1.929 114 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 114 A C 2.066 179.620 177.584 -0.049 0.000 1.176 114 A CA 1.197 53.213 52.037 -0.035 0.000 0.628 114 A CB -0.714 18.272 19.000 -0.024 0.000 0.816 114 A HN 0.519 nan 8.150 nan 0.000 0.444 115 L N -0.159 120.995 121.223 -0.116 0.000 2.056 115 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 115 L C 2.768 179.468 176.870 -0.283 0.000 1.078 115 L CA 1.989 56.701 54.840 -0.212 0.000 0.749 115 L CB -0.993 40.826 42.059 -0.400 0.000 0.901 115 L HN 0.367 nan 8.230 nan 0.000 0.433 116 A N -0.828 121.838 122.820 -0.257 0.000 1.972 116 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 116 A C 2.336 179.939 177.584 0.031 0.000 1.169 116 A CA 1.510 53.479 52.037 -0.113 0.000 0.635 116 A CB -0.936 18.015 19.000 -0.081 0.000 0.810 116 A HN 0.473 nan 8.150 nan 0.000 0.446 117 A N -0.961 121.866 122.820 0.012 0.000 2.172 117 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 117 A C 2.058 179.680 177.584 0.065 0.000 1.154 117 A CA 1.841 53.901 52.037 0.039 0.000 0.701 117 A CB -0.898 18.118 19.000 0.026 0.000 0.789 117 A HN 0.436 nan 8.150 nan 0.000 0.465 118 T N -0.163 114.454 114.554 0.105 0.000 2.942 118 T HA 0.107 4.457 4.350 -0.000 0.000 0.265 118 T C 2.126 176.901 174.700 0.125 0.000 1.062 118 T CA 1.097 63.275 62.100 0.130 0.000 1.139 118 T CB -0.178 68.856 68.868 0.277 0.000 0.883 118 T HN 0.557 nan 8.240 nan 0.000 0.468 119 A N 1.342 124.278 122.820 0.193 0.000 2.014 119 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 119 A C 1.342 178.964 177.584 0.063 0.000 1.163 119 A CA 0.530 52.635 52.037 0.112 0.000 0.652 119 A CB -0.222 18.878 19.000 0.165 0.000 0.808 119 A HN 0.339 nan 8.150 nan 0.000 0.449 120 D N 0.626 121.068 120.400 0.071 0.000 2.435 120 D HA 0.418 5.058 4.640 -0.000 0.000 0.230 120 D C 1.251 177.595 176.300 0.074 0.000 1.215 120 D CA 0.517 54.555 54.000 0.063 0.000 0.947 120 D CB 0.854 41.690 40.800 0.060 0.000 1.048 120 D HN 0.190 nan 8.370 nan 0.000 0.512 121 A N 4.008 126.881 122.820 0.089 0.000 2.084 121 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 121 A C 1.730 179.444 177.584 0.216 0.000 1.161 121 A CA 1.197 53.334 52.037 0.165 0.000 0.653 121 A CB 0.029 19.145 19.000 0.194 0.000 0.802 121 A HN 0.515 nan 8.150 nan 0.000 0.457 122 D N -0.476 120.004 120.400 0.133 0.000 2.213 122 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 122 D C 1.974 178.343 176.300 0.115 0.000 0.961 122 D CA 0.559 54.627 54.000 0.112 0.000 0.853 122 D CB -0.100 40.741 40.800 0.068 0.000 0.967 122 D HN 0.451 nan 8.370 nan 0.000 0.496 123 L N 0.605 121.888 121.223 0.101 0.000 2.005 123 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 123 L C 2.562 179.509 176.870 0.128 0.000 1.072 123 L CA 0.697 55.592 54.840 0.092 0.000 0.744 123 L CB -0.385 41.717 42.059 0.071 0.000 0.895 123 L HN -0.086 nan 8.230 nan 0.000 0.433 124 V N 0.236 120.232 119.914 0.136 0.000 2.380 124 V HA -0.347 3.773 4.120 -0.000 0.000 0.251 124 V C 2.636 178.931 176.094 0.334 0.000 1.063 124 V CA 1.959 64.352 62.300 0.155 0.000 1.055 124 V CB -1.021 30.771 31.823 -0.051 0.000 0.657 124 V HN 0.525 nan 8.190 nan 0.000 0.455 125 A N -0.727 122.322 122.820 0.382 0.000 2.016 125 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 125 A C 1.947 179.640 177.584 0.181 0.000 1.162 125 A CA 1.437 53.687 52.037 0.355 0.000 0.662 125 A CB -0.382 18.728 19.000 0.183 0.000 0.812 125 A HN 0.518 nan 8.150 nan 0.000 0.450 126 D N -0.438 120.045 120.400 0.140 0.000 2.123 126 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 126 D C 2.028 178.369 176.300 0.069 0.000 0.976 126 D CA 0.788 54.837 54.000 0.082 0.000 0.831 126 D CB -0.334 40.505 40.800 0.066 0.000 0.974 126 D HN 0.382 nan 8.370 nan 0.000 0.469 127 R N -0.342 120.216 120.500 0.097 0.000 2.170 127 R HA -0.143 4.197 4.340 -0.000 0.000 0.242 127 R C 1.236 177.515 176.300 -0.035 0.000 1.145 127 R CA 1.628 57.761 56.100 0.055 0.000 0.984 127 R CB 0.084 30.461 30.300 0.128 0.000 0.869 127 R HN 0.358 nan 8.270 nan 0.000 0.455 128 G N -1.585 107.212 108.800 -0.005 0.000 2.901 128 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.194 128 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.194 128 G C -0.505 174.376 174.900 -0.031 0.000 1.020 128 G CA -0.096 44.964 45.100 -0.066 0.000 0.787 128 G HN 0.482 nan 8.290 nan 0.000 0.477 129 H N 2.028 121.161 119.070 0.106 0.000 3.115 129 H HA 0.368 4.924 4.556 -0.000 0.000 0.324 129 H C -0.012 175.481 175.328 0.276 0.000 1.007 129 H CA 0.867 57.004 56.048 0.148 0.000 1.385 129 H CB 0.604 30.415 29.762 0.082 0.000 1.351 129 H HN 0.098 nan 8.280 nan 0.000 0.592 130 E N 4.158 124.557 120.200 0.332 0.000 2.092 130 E HA 0.248 4.598 4.350 -0.000 0.000 0.271 130 E C -0.726 176.072 176.600 0.330 0.000 0.919 130 E CA -0.372 56.165 56.400 0.229 0.000 0.760 130 E CB 0.760 30.516 29.700 0.093 0.000 1.106 130 E HN 0.520 nan 8.360 nan 0.000 0.408 131 F N -1.008 118.956 119.950 0.024 0.000 2.711 131 F HA 0.542 5.069 4.527 -0.000 0.000 0.313 131 F C -1.126 174.676 175.800 0.004 0.000 1.141 131 F CA -1.316 56.689 58.000 0.007 0.000 0.941 131 F CB 1.415 40.408 39.000 -0.011 0.000 1.349 131 F HN -0.064 nan 8.300 nan 0.000 0.464 132 D N 1.081 121.496 120.400 0.025 0.000 2.441 132 D HA 0.524 5.164 4.640 -0.000 0.000 0.287 132 D C -0.720 175.603 176.300 0.038 0.000 1.198 132 D CA -0.249 53.708 54.000 -0.072 0.000 0.894 132 D CB 0.998 41.785 40.800 -0.022 0.000 1.070 132 D HN 0.517 nan 8.370 nan 0.000 0.499 133 R N 0.279 120.822 120.500 0.071 0.000 2.829 133 R HA 0.430 4.770 4.340 -0.000 0.000 0.267 133 R C -0.423 175.967 176.300 0.150 0.000 1.051 133 R CA -0.665 55.530 56.100 0.158 0.000 0.927 133 R CB 1.593 32.041 30.300 0.248 0.000 1.292 133 R HN 0.012 nan 8.270 nan 0.000 0.445 134 D N 0.098 120.578 120.400 0.132 0.000 2.871 134 D HA 0.040 4.680 4.640 -0.000 0.000 0.291 134 D C -0.526 175.835 176.300 0.102 0.000 1.150 134 D CA 0.336 54.400 54.000 0.106 0.000 0.999 134 D CB 0.520 41.357 40.800 0.061 0.000 1.452 134 D HN 0.362 nan 8.370 nan 0.000 0.465 135 E N 1.290 121.537 120.200 0.079 0.000 2.392 135 E HA 0.371 4.721 4.350 -0.000 0.000 0.264 135 E C -0.582 176.032 176.600 0.024 0.000 1.024 135 E CA 0.141 56.571 56.400 0.049 0.000 0.903 135 E CB 2.150 31.892 29.700 0.071 0.000 0.963 135 E HN -0.174 nan 8.360 nan 0.000 0.432 136 V N 4.103 124.006 119.914 -0.018 0.000 3.036 136 V HA 0.233 4.353 4.120 -0.000 0.000 0.280 136 V C -2.477 173.570 176.094 -0.078 0.000 1.497 136 V CA -1.595 60.664 62.300 -0.069 0.000 0.982 136 V CB 2.485 34.252 31.823 -0.093 0.000 1.171 136 V HN 0.613 nan 8.190 nan 0.000 0.444 137 P HA 0.208 nan 4.420 nan 0.000 0.272 137 P C -0.442 176.814 177.300 -0.072 0.000 1.230 137 P CA 0.102 63.174 63.100 -0.045 0.000 0.788 137 P CB 0.943 32.731 31.700 0.147 0.000 0.949 138 V N 2.508 122.358 119.914 -0.108 0.000 2.508 138 V HA 0.061 4.181 4.120 -0.000 0.000 0.281 138 V C 0.840 176.896 176.094 -0.064 0.000 1.041 138 V CA -0.090 62.127 62.300 -0.140 0.000 1.016 138 V CB 0.923 32.597 31.823 -0.249 0.000 0.984 138 V HN 0.269 nan 8.190 nan 0.000 0.478 139 V N 5.936 125.857 119.914 0.012 0.000 2.547 139 V HA 0.602 4.722 4.120 -0.000 0.000 0.299 139 V C -0.069 176.082 176.094 0.095 0.000 1.040 139 V CA -0.288 62.045 62.300 0.054 0.000 0.913 139 V CB 2.053 33.898 31.823 0.037 0.000 0.992 139 V HN 0.652 nan 8.190 nan 0.000 0.449 140 V N 2.808 122.738 119.914 0.028 0.000 3.007 140 V HA 0.513 4.633 4.120 -0.000 0.000 0.311 140 V C 0.071 176.204 176.094 0.065 0.000 1.120 140 V CA -0.740 61.578 62.300 0.030 0.000 0.980 140 V CB 2.616 34.348 31.823 -0.152 0.000 1.033 140 V HN 0.977 nan 8.190 nan 0.000 0.429 141 S N 0.602 116.362 115.700 0.100 0.000 2.584 141 S HA 0.102 4.572 4.470 -0.000 0.000 0.270 141 S C 0.515 175.200 174.600 0.142 0.000 1.346 141 S CA -0.270 57.991 58.200 0.102 0.000 1.018 141 S CB 0.528 63.784 63.200 0.092 0.000 0.899 141 S HN 0.717 nan 8.310 nan 0.000 0.542 142 D N 0.573 121.045 120.400 0.119 0.000 2.384 142 D HA -0.027 4.613 4.640 -0.000 0.000 0.222 142 D C 0.401 176.786 176.300 0.142 0.000 0.976 142 D CA 0.733 54.814 54.000 0.134 0.000 0.915 142 D CB -0.362 40.494 40.800 0.093 0.000 0.896 142 D HN 0.574 nan 8.370 nan 0.000 0.523 143 D N -0.690 119.792 120.400 0.137 0.000 2.363 143 D HA -0.059 4.581 4.640 -0.000 0.000 0.226 143 D C 1.365 177.753 176.300 0.147 0.000 1.020 143 D CA -0.048 54.019 54.000 0.111 0.000 0.892 143 D CB -0.236 40.617 40.800 0.087 0.000 0.900 143 D HN 0.219 nan 8.370 nan 0.000 0.531 144 F N 1.628 121.604 119.950 0.044 0.000 2.234 144 F HA 0.004 4.531 4.527 -0.000 0.000 0.296 144 F C 1.719 177.535 175.800 0.027 0.000 1.089 144 F CA 0.963 58.991 58.000 0.046 0.000 1.343 144 F CB 0.148 39.193 39.000 0.076 0.000 1.040 144 F HN -0.134 nan 8.300 nan 0.000 0.498 145 E N -0.199 120.031 120.200 0.050 0.000 2.515 145 E HA -0.151 4.198 4.350 -0.000 0.000 0.201 145 E C 0.621 177.160 176.600 -0.103 0.000 1.071 145 E CA 0.673 57.038 56.400 -0.058 0.000 0.880 145 E CB -0.187 29.545 29.700 0.053 0.000 0.828 145 E HN 0.501 nan 8.360 nan 0.000 0.540 146 D N -0.023 120.321 120.400 -0.094 0.000 2.369 146 D HA 0.094 4.734 4.640 -0.000 0.000 0.211 146 D C 0.600 176.832 176.300 -0.113 0.000 1.077 146 D CA 0.069 54.023 54.000 -0.077 0.000 0.842 146 D CB 0.507 41.290 40.800 -0.028 0.000 0.947 146 D HN 0.105 nan 8.370 nan 0.000 0.509 147 L N 0.301 121.406 121.223 -0.196 0.000 2.476 147 L HA 0.101 4.441 4.340 -0.000 0.000 0.264 147 L C 1.407 178.166 176.870 -0.185 0.000 1.224 147 L CA -0.208 54.512 54.840 -0.199 0.000 0.821 147 L CB 1.248 43.126 42.059 -0.302 0.000 1.101 147 L HN -0.207 nan 8.230 nan 0.000 0.488 148 V N -1.470 118.360 119.914 -0.140 0.000 3.141 148 V HA 0.101 4.221 4.120 -0.000 0.000 0.225 148 V C 0.250 176.279 176.094 -0.109 0.000 1.352 148 V CA 0.104 62.334 62.300 -0.117 0.000 1.316 148 V CB 0.441 32.215 31.823 -0.081 0.000 1.126 148 V HN 0.565 nan 8.190 nan 0.000 0.493 149 K N 1.351 121.697 120.400 -0.090 0.000 2.249 149 K HA 0.333 4.653 4.320 -0.000 0.000 0.280 149 K C 1.076 177.624 176.600 -0.087 0.000 1.033 149 K CA 0.077 56.319 56.287 -0.075 0.000 0.946 149 K CB 1.239 33.707 32.500 -0.053 0.000 1.005 149 K HN 0.176 nan 8.250 nan 0.000 0.469 150 T N 2.023 116.530 114.554 -0.078 0.000 2.746 150 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 150 T C 1.632 176.302 174.700 -0.049 0.000 1.039 150 T CA 1.217 63.270 62.100 -0.078 0.000 1.142 150 T CB 0.077 68.910 68.868 -0.059 0.000 0.866 150 T HN 0.445 nan 8.240 nan 0.000 0.444 151 Q N 0.878 120.656 119.800 -0.037 0.000 2.197 151 Q HA -0.185 4.155 4.340 -0.000 0.000 0.207 151 Q C 2.194 178.177 176.000 -0.028 0.000 0.984 151 Q CA 1.362 57.148 55.803 -0.028 0.000 0.869 151 Q CB -0.263 28.460 28.738 -0.025 0.000 0.906 151 Q HN 0.687 nan 8.270 nan 0.000 0.426 152 E N -0.155 120.026 120.200 -0.031 0.000 2.072 152 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 152 E C 2.106 178.711 176.600 0.009 0.000 0.985 152 E CA 1.118 57.508 56.400 -0.017 0.000 0.801 152 E CB 0.085 29.767 29.700 -0.029 0.000 0.750 152 E HN 0.104 nan 8.360 nan 0.000 0.452 153 V N 0.964 120.881 119.914 0.005 0.000 2.594 153 V HA -0.203 3.917 4.120 -0.000 0.000 0.253 153 V C 2.238 178.387 176.094 0.092 0.000 1.069 153 V CA 1.052 63.403 62.300 0.084 0.000 1.082 153 V CB -0.336 31.503 31.823 0.027 0.000 0.680 153 V HN 0.126 nan 8.190 nan 0.000 0.469 154 V N -0.282 119.644 119.914 0.020 0.000 2.307 154 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 154 V C 2.582 178.609 176.094 -0.112 0.000 1.045 154 V CA 2.315 64.579 62.300 -0.059 0.000 1.024 154 V CB -0.620 31.142 31.823 -0.102 0.000 0.651 154 V HN 0.552 nan 8.190 nan 0.000 0.449 155 S N 0.059 115.722 115.700 -0.062 0.000 2.370 155 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 155 S C 1.874 176.469 174.600 -0.008 0.000 1.033 155 S CA 1.865 60.038 58.200 -0.045 0.000 1.011 155 S CB -0.425 62.764 63.200 -0.018 0.000 0.852 155 S HN 0.442 nan 8.310 nan 0.000 0.457 156 L N 1.668 122.914 121.223 0.039 0.000 2.093 156 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 156 L C 1.834 178.736 176.870 0.052 0.000 1.085 156 L CA 1.585 56.467 54.840 0.071 0.000 0.755 156 L CB -0.641 41.506 42.059 0.147 0.000 0.904 156 L HN 0.287 nan 8.230 nan 0.000 0.435 157 L N -0.901 120.366 121.223 0.073 0.000 2.156 157 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 157 L C 2.411 179.313 176.870 0.053 0.000 1.095 157 L CA 1.041 55.932 54.840 0.086 0.000 0.770 157 L CB -0.535 41.642 42.059 0.198 0.000 0.914 157 L HN 0.339 nan 8.230 nan 0.000 0.439 158 E N 0.289 120.479 120.200 -0.017 0.000 2.152 158 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 158 E C 2.300 178.904 176.600 0.007 0.000 0.983 158 E CA 0.950 57.338 56.400 -0.020 0.000 0.818 158 E CB -0.040 29.596 29.700 -0.107 0.000 0.758 158 E HN 0.486 nan 8.360 nan 0.000 0.467 159 A N 1.154 123.975 122.820 0.002 0.000 1.898 159 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 159 A C 2.046 179.624 177.584 -0.009 0.000 1.181 159 A CA 0.827 52.870 52.037 0.010 0.000 0.620 159 A CB -0.434 18.580 19.000 0.023 0.000 0.819 159 A HN 0.137 nan 8.150 nan 0.000 0.442 160 L N -0.216 120.981 121.223 -0.045 0.000 2.610 160 L HA -0.021 4.319 4.340 -0.000 0.000 0.232 160 L C -0.245 176.594 176.870 -0.051 0.000 1.149 160 L CA 0.273 55.040 54.840 -0.122 0.000 0.872 160 L CB -0.547 41.388 42.059 -0.206 0.000 0.992 160 L HN 0.382 nan 8.230 nan 0.000 0.447 161 D N -0.683 119.725 120.400 0.013 0.000 2.772 161 D HA -0.176 4.464 4.640 -0.000 0.000 0.233 161 D C 0.561 176.919 176.300 0.096 0.000 1.143 161 D CA 0.668 54.702 54.000 0.056 0.000 0.700 161 D CB -1.342 39.485 40.800 0.045 0.000 1.076 161 D HN 0.205 nan 8.370 nan 0.000 0.430 162 V N -0.030 119.940 119.914 0.092 0.000 3.078 162 V HA 0.043 4.163 4.120 -0.000 0.000 0.344 162 V C 1.264 177.443 176.094 0.140 0.000 1.409 162 V CA 0.026 62.386 62.300 0.099 0.000 1.146 162 V CB 0.529 32.341 31.823 -0.018 0.000 1.126 162 V HN 0.259 nan 8.190 nan 0.000 0.513 163 H N 0.703 119.809 119.070 0.059 0.000 2.497 163 H HA 0.269 4.825 4.556 -0.000 0.000 0.282 163 H C 2.085 177.456 175.328 0.072 0.000 1.003 163 H CA 1.471 57.559 56.048 0.066 0.000 1.307 163 H CB 0.403 30.199 29.762 0.056 0.000 1.437 163 H HN 0.422 nan 8.280 nan 0.000 0.544 164 A N 0.317 123.157 122.820 0.034 0.000 2.032 164 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 164 A C 2.041 179.604 177.584 -0.035 0.000 1.165 164 A CA 2.011 54.035 52.037 -0.022 0.000 0.645 164 A CB -0.601 18.424 19.000 0.041 0.000 0.807 164 A HN 0.581 nan 8.150 nan 0.000 0.453 165 D N -0.376 120.034 120.400 0.018 0.000 2.178 165 D HA -0.069 4.571 4.640 -0.000 0.000 0.202 165 D C 1.632 177.926 176.300 -0.010 0.000 0.974 165 D CA 1.027 55.061 54.000 0.056 0.000 0.841 165 D CB -0.163 40.709 40.800 0.120 0.000 0.953 165 D HN 0.525 nan 8.370 nan 0.000 0.478 166 I N 0.194 120.700 120.570 -0.108 0.000 2.500 166 I HA -0.126 4.044 4.170 -0.000 0.000 0.252 166 I C 1.262 177.280 176.117 -0.165 0.000 1.142 166 I CA 0.591 61.814 61.300 -0.128 0.000 1.451 166 I CB -0.058 37.846 38.000 -0.160 0.000 1.093 166 I HN -0.082 nan 8.210 nan 0.000 0.430 167 D N 0.630 120.887 120.400 -0.238 0.000 2.269 167 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 167 D C 2.120 178.383 176.300 -0.062 0.000 0.963 167 D CA 0.720 54.637 54.000 -0.138 0.000 0.864 167 D CB -0.142 40.588 40.800 -0.118 0.000 0.936 167 D HN 0.286 nan 8.370 nan 0.000 0.505 168 R N 0.647 121.118 120.500 -0.049 0.000 2.062 168 R HA 0.079 4.419 4.340 -0.000 0.000 0.226 168 R C 1.689 177.978 176.300 -0.018 0.000 1.125 168 R CA 1.002 57.089 56.100 -0.022 0.000 0.966 168 R CB 0.011 30.307 30.300 -0.007 0.000 0.861 168 R HN 0.019 nan 8.270 nan 0.000 0.433 169 A N 0.327 123.138 122.820 -0.015 0.000 2.259 169 A HA -0.039 4.281 4.320 -0.000 0.000 0.208 169 A C 0.452 178.033 177.584 -0.005 0.000 1.201 169 A CA 0.524 52.558 52.037 -0.004 0.000 0.824 169 A CB -0.151 18.856 19.000 0.012 0.000 0.838 169 A HN 0.375 nan 8.150 nan 0.000 0.485 170 D N 0.558 120.950 120.400 -0.014 0.000 2.889 170 D HA 0.181 4.821 4.640 -0.000 0.000 0.243 170 D C -0.368 175.928 176.300 -0.005 0.000 1.270 170 D CA 0.162 54.156 54.000 -0.011 0.000 0.838 170 D CB -0.181 40.609 40.800 -0.015 0.000 1.040 170 D HN 0.440 nan 8.370 nan 0.000 0.480 171 E N 0.323 120.523 120.200 -0.000 0.000 2.432 171 E HA 0.138 4.488 4.350 -0.000 0.000 0.272 171 E C -0.665 175.948 176.600 0.023 0.000 0.937 171 E CA -0.558 55.847 56.400 0.009 0.000 0.812 171 E CB 1.226 30.931 29.700 0.008 0.000 1.377 171 E HN 0.238 nan 8.360 nan 0.000 0.399 172 T N 0.298 114.871 114.554 0.033 0.000 2.907 172 T HA 0.266 4.616 4.350 -0.000 0.000 0.298 172 T C 0.079 174.847 174.700 0.114 0.000 1.017 172 T CA -0.634 61.511 62.100 0.076 0.000 1.118 172 T CB 1.706 70.622 68.868 0.080 0.000 0.948 172 T HN 0.240 nan 8.240 nan 0.000 0.531 173 K N 2.815 123.288 120.400 0.122 0.000 2.244 173 K HA 0.429 4.749 4.320 -0.000 0.000 0.260 173 K C -0.914 175.737 176.600 0.084 0.000 0.951 173 K CA -0.898 55.439 56.287 0.084 0.000 0.826 173 K CB 1.149 33.675 32.500 0.042 0.000 1.108 173 K HN 0.717 nan 8.250 nan 0.000 0.433 174 I N 5.331 125.911 120.570 0.016 0.000 2.281 174 I HA 0.097 4.267 4.170 -0.000 0.000 0.293 174 I C 0.077 176.136 176.117 -0.096 0.000 1.085 174 I CA -0.458 60.767 61.300 -0.125 0.000 1.257 174 I CB 0.759 38.664 38.000 -0.158 0.000 1.430 174 I HN 0.494 nan 8.210 nan 0.000 0.489 175 K N 4.800 125.141 120.400 -0.098 0.000 2.527 175 K HA 0.217 4.537 4.320 -0.000 0.000 0.278 175 K C 0.289 176.848 176.600 -0.068 0.000 0.981 175 K CA -0.244 56.004 56.287 -0.065 0.000 1.009 175 K CB 0.465 32.931 32.500 -0.056 0.000 0.895 175 K HN 0.657 nan 8.250 nan 0.000 0.493 176 A N 2.126 124.919 122.820 -0.045 0.000 2.363 176 A HA 0.609 4.929 4.320 -0.000 0.000 0.270 176 A C 0.541 178.101 177.584 -0.040 0.000 1.121 176 A CA 0.502 52.514 52.037 -0.040 0.000 0.800 176 A CB 0.123 19.106 19.000 -0.028 0.000 1.052 176 A HN 0.827 nan 8.150 nan 0.000 0.493 177 G N 0.784 109.559 108.800 -0.040 0.000 2.497 177 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 177 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 177 G C 0.097 174.972 174.900 -0.042 0.000 1.288 177 G CA -0.090 44.988 45.100 -0.036 0.000 0.899 177 G HN 0.702 nan 8.290 nan 0.000 0.608 178 Q N -0.155 119.624 119.800 -0.036 0.000 2.488 178 Q HA 0.014 4.354 4.340 -0.000 0.000 0.211 178 Q C 2.572 178.547 176.000 -0.041 0.000 0.967 178 Q CA 1.103 56.884 55.803 -0.037 0.000 0.926 178 Q CB -0.103 28.617 28.738 -0.029 0.000 0.992 178 Q HN 0.959 nan 8.270 nan 0.000 0.506 179 G N 0.618 109.391 108.800 -0.044 0.000 2.485 179 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.221 179 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.221 179 G C 1.397 176.268 174.900 -0.048 0.000 1.115 179 G CA 1.099 46.172 45.100 -0.044 0.000 0.751 179 G HN 0.387 nan 8.290 nan 0.000 0.567 180 S N 1.211 116.874 115.700 -0.062 0.000 2.359 180 S HA -0.084 4.386 4.470 -0.000 0.000 0.223 180 S C 2.680 177.248 174.600 -0.054 0.000 1.039 180 S CA 1.895 60.047 58.200 -0.079 0.000 1.042 180 S CB -0.598 62.543 63.200 -0.097 0.000 0.915 180 S HN 0.676 nan 8.310 nan 0.000 0.439 181 A N 1.074 123.868 122.820 -0.044 0.000 2.186 181 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 181 A C 1.996 179.566 177.584 -0.024 0.000 1.159 181 A CA 0.995 53.014 52.037 -0.031 0.000 0.680 181 A CB -0.422 18.562 19.000 -0.027 0.000 0.787 181 A HN 0.686 nan 8.150 nan 0.000 0.467 182 R N -1.425 119.058 120.500 -0.028 0.000 2.507 182 R HA 0.292 4.632 4.340 -0.000 0.000 0.298 182 R C 0.939 177.229 176.300 -0.015 0.000 0.999 182 R CA 0.427 56.513 56.100 -0.024 0.000 1.082 182 R CB 0.085 30.364 30.300 -0.035 0.000 1.246 182 R HN 0.594 nan 8.270 nan 0.000 0.553 183 G N 2.172 110.966 108.800 -0.010 0.000 2.132 183 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.228 183 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.228 183 G C 0.263 175.173 174.900 0.017 0.000 1.000 183 G CA -0.266 44.839 45.100 0.009 0.000 0.693 183 G HN 0.361 nan 8.290 nan 0.000 0.515 184 R N -0.333 120.164 120.500 -0.005 0.000 2.903 184 R HA 0.318 4.658 4.340 -0.000 0.000 0.363 184 R C 1.514 177.792 176.300 -0.037 0.000 1.161 184 R CA -0.019 56.081 56.100 -0.000 0.000 1.109 184 R CB 0.480 30.773 30.300 -0.013 0.000 1.399 184 R HN 0.306 nan 8.270 nan 0.000 0.587 185 K N 0.463 120.816 120.400 -0.078 0.000 2.057 185 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 185 K C -0.162 176.214 176.600 -0.373 0.000 1.049 185 K CA 1.435 57.552 56.287 -0.284 0.000 0.931 185 K CB 0.192 32.416 32.500 -0.460 0.000 0.714 185 K HN 0.094 nan 8.250 nan 0.000 0.440 186 Y N -0.527 119.769 120.300 -0.007 0.000 2.596 186 Y HA 0.421 4.971 4.550 -0.000 0.000 0.326 186 Y C -0.156 175.741 175.900 -0.006 0.000 1.167 186 Y CA -1.080 57.017 58.100 -0.006 0.000 1.246 186 Y CB 1.319 39.776 38.460 -0.004 0.000 1.347 186 Y HN 0.008 nan 8.280 nan 0.000 0.515 187 R N 0.358 120.971 120.500 0.188 0.000 2.709 187 R HA 0.676 5.016 4.340 -0.000 0.000 0.270 187 R C -2.008 174.338 176.300 0.077 0.000 1.038 187 R CA -1.035 55.122 56.100 0.095 0.000 0.872 187 R CB 1.608 31.939 30.300 0.052 0.000 1.259 187 R HN 0.851 nan 8.270 nan 0.000 0.473 188 R N 1.003 121.530 120.500 0.045 0.000 2.739 188 R HA 0.636 4.976 4.340 -0.000 0.000 0.271 188 R C -2.790 173.519 176.300 0.014 0.000 1.010 188 R CA -2.065 54.053 56.100 0.029 0.000 0.897 188 R CB 1.526 31.839 30.300 0.023 0.000 1.236 188 R HN 0.509 nan 8.270 nan 0.000 0.466 189 P HA 0.105 nan 4.420 nan 0.000 0.269 189 P C -0.857 176.440 177.300 -0.005 0.000 1.209 189 P CA -0.118 62.973 63.100 -0.015 0.000 0.776 189 P CB 0.764 32.448 31.700 -0.028 0.000 0.876 190 A N 2.127 124.939 122.820 -0.014 0.000 2.354 190 A HA 0.521 4.841 4.320 -0.000 0.000 0.269 190 A C 0.824 178.436 177.584 0.047 0.000 1.109 190 A CA 0.213 52.263 52.037 0.022 0.000 0.800 190 A CB -0.015 19.002 19.000 0.028 0.000 1.045 190 A HN 0.613 nan 8.150 nan 0.000 0.489 191 S N 2.420 118.182 115.700 0.103 0.000 4.302 191 S HA 0.614 5.084 4.470 -0.000 0.000 0.218 191 S C 0.209 174.891 174.600 0.137 0.000 1.068 191 S CA -0.541 57.757 58.200 0.163 0.000 1.744 191 S CB -0.514 62.750 63.200 0.108 0.000 0.931 191 S HN 0.579 nan 8.310 nan 0.000 0.734 192 I N 2.153 122.746 120.570 0.039 0.000 2.648 192 I HA 0.249 4.419 4.170 -0.000 0.000 0.284 192 I C -0.513 175.523 176.117 -0.136 0.000 1.153 192 I CA -0.286 60.914 61.300 -0.167 0.000 1.426 192 I CB 0.555 38.371 38.000 -0.306 0.000 1.381 192 I HN 0.424 nan 8.210 nan 0.000 0.571 193 L N 7.522 128.572 121.223 -0.289 0.000 2.307 193 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 193 L C -1.286 175.367 176.870 -0.361 0.000 1.023 193 L CA 0.136 54.875 54.840 -0.168 0.000 0.810 193 L CB 0.977 42.934 42.059 -0.170 0.000 1.231 193 L HN 0.223 nan 8.230 nan 0.000 0.423 194 F N 5.030 124.915 119.950 -0.108 0.000 2.402 194 F HA 0.526 5.053 4.527 -0.000 0.000 0.355 194 F C -0.166 175.559 175.800 -0.126 0.000 1.123 194 F CA -0.719 57.221 58.000 -0.100 0.000 1.021 194 F CB 1.700 40.746 39.000 0.077 0.000 1.160 194 F HN 0.115 nan 8.300 nan 0.000 0.451 195 V N 3.364 123.189 119.914 -0.147 0.000 2.347 195 V HA 0.495 4.615 4.120 -0.000 0.000 0.280 195 V C 0.217 176.320 176.094 0.015 0.000 1.021 195 V CA -0.569 61.636 62.300 -0.159 0.000 0.847 195 V CB 1.082 32.598 31.823 -0.511 0.000 0.990 195 V HN 0.906 nan 8.190 nan 0.000 0.444 196 T N 1.085 115.703 114.554 0.106 0.000 2.797 196 T HA 0.464 4.814 4.350 -0.000 0.000 0.267 196 T C 0.830 175.604 174.700 0.123 0.000 0.986 196 T CA 0.179 62.375 62.100 0.160 0.000 0.999 196 T CB 1.818 70.804 68.868 0.197 0.000 1.508 196 T HN 0.426 nan 8.240 nan 0.000 0.595 197 S N -1.438 114.331 115.700 0.115 0.000 2.818 197 S HA 0.153 4.623 4.470 -0.000 0.000 0.251 197 S C 0.912 175.553 174.600 0.068 0.000 1.083 197 S CA 0.098 58.354 58.200 0.093 0.000 0.871 197 S CB -0.188 63.069 63.200 0.095 0.000 0.831 197 S HN 0.634 nan 8.310 nan 0.000 0.470 198 D N 1.221 121.658 120.400 0.062 0.000 2.202 198 D HA 0.248 4.888 4.640 -0.000 0.000 0.214 198 D C 0.137 176.456 176.300 0.033 0.000 0.967 198 D CA 0.867 54.892 54.000 0.042 0.000 0.871 198 D CB 0.264 41.085 40.800 0.035 0.000 1.020 198 D HN 0.492 nan 8.370 nan 0.000 0.474 199 E N -0.350 119.870 120.200 0.032 0.000 2.366 199 E HA 0.352 4.702 4.350 -0.000 0.000 0.278 199 E C -2.725 173.889 176.600 0.022 0.000 0.923 199 E CA -1.853 54.559 56.400 0.019 0.000 0.761 199 E CB 2.936 32.637 29.700 0.002 0.000 1.231 199 E HN -0.209 nan 8.360 nan 0.000 0.443 200 P HA -0.059 nan 4.420 nan 0.000 0.264 200 P C -0.509 176.784 177.300 -0.012 0.000 1.193 200 P CA 0.151 63.264 63.100 0.021 0.000 0.763 200 P CB 0.546 32.254 31.700 0.013 0.000 0.810 201 S N 2.653 118.345 115.700 -0.012 0.000 2.589 201 S HA -0.016 4.454 4.470 -0.000 0.000 0.306 201 S C 1.258 175.766 174.600 -0.153 0.000 1.221 201 S CA 0.132 58.259 58.200 -0.121 0.000 1.159 201 S CB -0.606 62.487 63.200 -0.177 0.000 0.990 201 S HN 0.425 nan 8.310 nan 0.000 0.514 202 T N 5.318 119.786 114.554 -0.143 0.000 2.746 202 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 202 T C 2.157 176.761 174.700 -0.159 0.000 1.039 202 T CA 1.241 63.267 62.100 -0.123 0.000 1.142 202 T CB -0.527 68.281 68.868 -0.101 0.000 0.866 202 T HN 0.774 nan 8.240 nan 0.000 0.444 203 A N 1.240 123.931 122.820 -0.215 0.000 2.019 203 A HA 0.225 4.545 4.320 -0.000 0.000 0.219 203 A C 2.489 179.916 177.584 -0.262 0.000 1.164 203 A CA 1.743 53.640 52.037 -0.233 0.000 0.644 203 A CB -0.769 18.056 19.000 -0.291 0.000 0.805 203 A HN 0.558 nan 8.150 nan 0.000 0.449 204 A N 0.066 122.669 122.820 -0.362 0.000 2.035 204 A HA 0.116 4.436 4.320 -0.000 0.000 0.208 204 A C 2.042 179.433 177.584 -0.322 0.000 1.206 204 A CA 0.804 52.543 52.037 -0.497 0.000 0.773 204 A CB -0.359 17.944 19.000 -1.162 0.000 0.878 204 A HN 0.632 nan 8.150 nan 0.000 0.469 205 R N 0.358 120.728 120.500 -0.216 0.000 2.153 205 R HA -0.235 4.105 4.340 -0.000 0.000 0.252 205 R C 1.319 177.584 176.300 -0.058 0.000 1.158 205 R CA 2.208 58.248 56.100 -0.099 0.000 0.975 205 R CB -0.751 29.508 30.300 -0.069 0.000 0.871 205 R HN 0.403 nan 8.270 nan 0.000 0.450 206 N N 0.093 118.753 118.700 -0.067 0.000 2.461 206 N HA 0.108 4.847 4.740 -0.000 0.000 0.188 206 N C -0.239 175.261 175.510 -0.016 0.000 1.134 206 N CA -0.041 52.987 53.050 -0.037 0.000 0.878 206 N CB 0.130 38.593 38.487 -0.040 0.000 0.972 206 N HN 0.183 nan 8.380 nan 0.000 0.456 207 L N 0.914 122.131 121.223 -0.010 0.000 2.456 207 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 207 L C 0.624 177.525 176.870 0.052 0.000 1.189 207 L CA -0.801 54.062 54.840 0.040 0.000 0.846 207 L CB 0.393 42.503 42.059 0.084 0.000 1.111 207 L HN 0.085 nan 8.230 nan 0.000 0.475 208 A N 2.959 125.807 122.820 0.047 0.000 2.532 208 A HA 0.323 4.643 4.320 -0.000 0.000 0.269 208 A C 1.334 178.945 177.584 0.045 0.000 1.079 208 A CA 0.674 52.730 52.037 0.031 0.000 0.800 208 A CB -0.937 18.072 19.000 0.015 0.000 1.000 208 A HN 1.162 nan 8.150 nan 0.000 0.522 209 G N 1.272 110.097 108.800 0.042 0.000 2.184 209 G HA2 0.079 4.039 3.960 -0.000 0.000 0.264 209 G HA3 0.079 4.039 3.960 -0.000 0.000 0.264 209 G C 0.683 175.633 174.900 0.083 0.000 0.975 209 G CA 0.605 45.735 45.100 0.051 0.000 0.642 209 G HN 2.216 nan 8.290 nan 0.000 0.536 210 A N -0.234 122.654 122.820 0.114 0.000 2.425 210 A HA 0.541 4.861 4.320 -0.000 0.000 0.242 210 A C 0.152 177.823 177.584 0.145 0.000 1.077 210 A CA 0.659 52.810 52.037 0.189 0.000 0.781 210 A CB 0.384 19.534 19.000 0.250 0.000 1.020 210 A HN 0.344 nan 8.150 nan 0.000 0.494 211 D N -0.042 120.470 120.400 0.186 0.000 2.879 211 D HA 0.450 5.090 4.640 -0.000 0.000 0.236 211 D C -1.059 175.343 176.300 0.170 0.000 1.171 211 D CA -0.084 53.989 54.000 0.122 0.000 0.868 211 D CB 2.151 42.994 40.800 0.071 0.000 1.598 211 D HN 0.517 nan 8.370 nan 0.000 0.497 212 V N -1.051 118.929 119.914 0.111 0.000 2.628 212 V HA 1.015 5.135 4.120 -0.000 0.000 0.306 212 V C -0.492 175.639 176.094 0.062 0.000 1.045 212 V CA -0.427 61.943 62.300 0.117 0.000 0.905 212 V CB 1.377 33.240 31.823 0.068 0.000 0.997 212 V HN 0.719 nan 8.190 nan 0.000 0.436 213 A N 2.607 125.459 122.820 0.054 0.000 2.588 213 A HA 0.914 5.234 4.320 -0.000 0.000 0.290 213 A C -0.379 177.222 177.584 0.029 0.000 1.136 213 A CA -0.621 51.431 52.037 0.024 0.000 0.681 213 A CB 1.751 20.748 19.000 -0.005 0.000 1.282 213 A HN 0.937 nan 8.150 nan 0.000 0.421 214 T N 0.595 115.166 114.554 0.028 0.000 2.841 214 T HA 0.535 4.885 4.350 -0.000 0.000 0.283 214 T C 1.317 176.046 174.700 0.048 0.000 1.000 214 T CA 0.350 62.475 62.100 0.043 0.000 0.977 214 T CB 1.568 70.461 68.868 0.041 0.000 0.979 214 T HN 1.404 nan 8.240 nan 0.000 0.446 215 A N 2.280 125.146 122.820 0.076 0.000 1.997 215 A HA -0.125 4.195 4.320 -0.000 0.000 0.221 215 A C 2.308 179.939 177.584 0.079 0.000 1.172 215 A CA 2.390 54.491 52.037 0.106 0.000 0.645 215 A CB -0.810 18.277 19.000 0.145 0.000 0.813 215 A HN 0.864 nan 8.150 nan 0.000 0.454 216 S N -0.255 115.481 115.700 0.059 0.000 2.489 216 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 216 S C 1.068 175.689 174.600 0.034 0.000 0.995 216 S CA 0.984 59.211 58.200 0.044 0.000 0.934 216 S CB -0.204 63.019 63.200 0.037 0.000 0.771 216 S HN 0.867 nan 8.310 nan 0.000 0.522 217 E N -0.056 120.163 120.200 0.032 0.000 2.846 217 E HA 0.373 4.723 4.350 -0.000 0.000 0.211 217 E C -0.236 176.375 176.600 0.019 0.000 0.975 217 E CA -0.453 55.960 56.400 0.023 0.000 1.211 217 E CB 0.252 29.963 29.700 0.019 0.000 1.052 217 E HN 0.192 nan 8.360 nan 0.000 0.487 218 V N 2.742 122.669 119.914 0.022 0.000 2.673 218 V HA 0.122 4.242 4.120 -0.000 0.000 0.303 218 V C -0.525 175.574 176.094 0.008 0.000 1.046 218 V CA 0.236 62.541 62.300 0.009 0.000 1.126 218 V CB 0.188 32.011 31.823 -0.001 0.000 0.934 218 V HN 0.581 nan 8.190 nan 0.000 0.487 219 N N 2.963 121.663 118.700 0.001 0.000 2.653 219 N HA 0.427 5.167 4.740 -0.000 0.000 0.294 219 N C 0.603 176.112 175.510 -0.003 0.000 1.305 219 N CA -0.131 52.920 53.050 0.001 0.000 0.827 219 N CB 0.918 39.407 38.487 0.003 0.000 1.415 219 N HN 0.391 nan 8.380 nan 0.000 0.546 220 T N -0.592 113.960 114.554 -0.003 0.000 2.721 220 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 220 T C 1.076 175.777 174.700 0.001 0.000 1.038 220 T CA 1.692 63.790 62.100 -0.003 0.000 1.145 220 T CB -0.371 68.495 68.868 -0.003 0.000 0.858 220 T HN 0.553 nan 8.240 nan 0.000 0.459 221 E N 0.572 120.773 120.200 0.003 0.000 2.106 221 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 221 E C 2.033 178.637 176.600 0.007 0.000 0.984 221 E CA 1.006 57.410 56.400 0.006 0.000 0.806 221 E CB -0.066 29.639 29.700 0.007 0.000 0.750 221 E HN 0.512 nan 8.360 nan 0.000 0.458 222 D N 0.673 121.074 120.400 0.001 0.000 2.084 222 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 222 D C 1.981 178.273 176.300 -0.012 0.000 0.990 222 D CA 0.778 54.775 54.000 -0.006 0.000 0.826 222 D CB -0.122 40.668 40.800 -0.017 0.000 0.971 222 D HN 0.087 nan 8.370 nan 0.000 0.453 223 L N 0.501 121.717 121.223 -0.012 0.000 2.027 223 L HA 0.013 4.352 4.340 -0.000 0.000 0.206 223 L C 1.306 178.182 176.870 0.010 0.000 1.074 223 L CA 0.940 55.776 54.840 -0.007 0.000 0.745 223 L CB -1.211 40.847 42.059 -0.003 0.000 0.898 223 L HN -0.091 nan 8.230 nan 0.000 0.433 224 A N 0.898 123.726 122.820 0.013 0.000 3.064 224 A HA 0.468 4.788 4.320 -0.000 0.000 0.339 224 A C -2.300 175.297 177.584 0.022 0.000 1.078 224 A CA -1.213 50.838 52.037 0.023 0.000 0.869 224 A CB -0.302 18.707 19.000 0.016 0.000 1.067 224 A HN 0.008 nan 8.150 nan 0.000 0.480 225 P HA 0.127 nan 4.420 nan 0.000 0.261 225 P C 0.962 178.271 177.300 0.015 0.000 1.203 225 P CA 1.823 64.937 63.100 0.023 0.000 0.767 225 P CB 0.617 32.337 31.700 0.033 0.000 0.785 226 G N 3.259 112.066 108.800 0.011 0.000 2.143 226 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.248 226 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.248 226 G C 0.830 175.735 174.900 0.007 0.000 0.991 226 G CA 0.278 45.382 45.100 0.006 0.000 0.689 226 G HN 0.984 nan 8.290 nan 0.000 0.522 227 G N -1.506 107.300 108.800 0.009 0.000 2.179 227 G HA2 0.172 4.132 3.960 -0.000 0.000 0.260 227 G HA3 0.172 4.132 3.960 -0.000 0.000 0.260 227 G C 0.766 175.673 174.900 0.012 0.000 0.977 227 G CA 1.232 46.337 45.100 0.009 0.000 0.641 227 G HN 2.331 nan 8.290 nan 0.000 0.533 228 A N 1.283 124.112 122.820 0.015 0.000 2.302 228 A HA 0.716 5.036 4.320 -0.000 0.000 0.295 228 A C -1.725 175.880 177.584 0.034 0.000 1.235 228 A CA -1.014 51.036 52.037 0.021 0.000 0.876 228 A CB 0.625 19.635 19.000 0.016 0.000 1.133 228 A HN 0.194 nan 8.150 nan 0.000 0.533 229 P HA 0.442 nan 4.420 nan 0.000 0.277 229 P C 0.584 177.919 177.300 0.057 0.000 1.240 229 P CA 0.869 63.990 63.100 0.036 0.000 0.798 229 P CB 0.893 32.608 31.700 0.026 0.000 0.979 230 G N 0.484 109.316 108.800 0.054 0.000 2.600 230 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.251 230 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.251 230 G C -0.217 174.723 174.900 0.068 0.000 1.142 230 G CA -0.656 44.479 45.100 0.059 0.000 0.994 230 G HN 0.692 nan 8.290 nan 0.000 0.511 231 R N 0.165 120.671 120.500 0.010 0.000 2.308 231 R HA 0.535 4.875 4.340 -0.000 0.000 0.305 231 R C 0.631 176.664 176.300 -0.445 0.000 1.053 231 R CA -1.020 55.024 56.100 -0.094 0.000 0.957 231 R CB 0.446 30.736 30.300 -0.016 0.000 1.022 231 R HN 0.449 nan 8.270 nan 0.000 0.461 232 L N 5.133 125.699 121.223 -1.095 0.000 2.704 232 L HA 0.110 4.450 4.340 -0.000 0.000 0.279 232 L C -0.841 175.696 176.870 -0.555 0.000 1.147 232 L CA 1.055 55.382 54.840 -0.855 0.000 0.994 232 L CB 0.111 41.559 42.059 -1.019 0.000 1.332 232 L HN 0.669 nan 8.230 nan 0.000 0.471 233 T N 3.276 117.598 114.554 -0.387 0.000 2.923 233 T HA 0.650 5.000 4.350 -0.000 0.000 0.281 233 T C -0.663 173.816 174.700 -0.369 0.000 0.995 233 T CA -0.454 61.424 62.100 -0.370 0.000 0.985 233 T CB 2.018 70.737 68.868 -0.247 0.000 1.114 233 T HN 0.441 nan 8.240 nan 0.000 0.548 234 V N 1.709 121.348 119.914 -0.459 0.000 2.610 234 V HA 0.557 4.677 4.120 -0.000 0.000 0.288 234 V C -1.850 174.063 176.094 -0.302 0.000 1.055 234 V CA -0.788 61.294 62.300 -0.363 0.000 0.902 234 V CB 0.060 31.540 31.823 -0.573 0.000 1.030 234 V HN 0.716 nan 8.190 nan 0.000 0.448 235 F N 3.142 122.988 119.950 -0.173 0.000 2.380 235 F HA 0.702 5.229 4.527 -0.000 0.000 0.319 235 F C 1.038 176.781 175.800 -0.095 0.000 1.113 235 F CA -0.229 57.720 58.000 -0.085 0.000 1.056 235 F CB 1.755 40.735 39.000 -0.034 0.000 1.289 235 F HN 0.427 nan 8.300 nan 0.000 0.515 236 T N 0.226 114.899 114.554 0.198 0.000 2.902 236 T HA 0.162 4.512 4.350 -0.000 0.000 0.283 236 T C 0.972 175.753 174.700 0.136 0.000 1.009 236 T CA -0.405 61.775 62.100 0.133 0.000 1.051 236 T CB 1.302 70.275 68.868 0.175 0.000 0.999 236 T HN 0.745 nan 8.240 nan 0.000 0.474 237 E N 2.536 122.792 120.200 0.092 0.000 2.068 237 E HA -0.190 4.160 4.350 -0.000 0.000 0.207 237 E C 1.961 178.601 176.600 0.066 0.000 1.032 237 E CA 2.581 59.016 56.400 0.060 0.000 0.839 237 E CB -0.362 29.366 29.700 0.048 0.000 0.758 237 E HN 0.545 nan 8.360 nan 0.000 0.457 238 S N -0.230 115.519 115.700 0.082 0.000 2.382 238 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 238 S C 1.898 176.561 174.600 0.105 0.000 1.027 238 S CA 0.899 59.146 58.200 0.079 0.000 0.991 238 S CB -0.445 62.802 63.200 0.078 0.000 0.823 238 S HN 0.551 nan 8.310 nan 0.000 0.469 239 A N 2.111 125.021 122.820 0.151 0.000 1.845 239 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 239 A C 2.069 179.804 177.584 0.252 0.000 1.195 239 A CA 1.211 53.381 52.037 0.220 0.000 0.616 239 A CB -0.963 18.206 19.000 0.282 0.000 0.832 239 A HN 0.440 nan 8.150 nan 0.000 0.443 240 L N -0.376 120.970 121.223 0.206 0.000 2.089 240 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 240 L C 2.535 179.407 176.870 0.004 0.000 1.079 240 L CA 2.697 57.526 54.840 -0.019 0.000 0.758 240 L CB -1.144 40.823 42.059 -0.153 0.000 0.891 240 L HN 0.434 nan 8.230 nan 0.000 0.433 241 A N -0.810 122.031 122.820 0.035 0.000 1.930 241 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 241 A C 2.219 179.837 177.584 0.056 0.000 1.176 241 A CA 1.096 53.152 52.037 0.032 0.000 0.632 241 A CB -0.435 18.579 19.000 0.023 0.000 0.819 241 A HN 0.562 nan 8.150 nan 0.000 0.445 242 E N -0.322 119.924 120.200 0.077 0.000 2.150 242 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 242 E C 1.512 178.165 176.600 0.088 0.000 0.985 242 E CA 1.023 57.469 56.400 0.077 0.000 0.814 242 E CB -0.046 29.704 29.700 0.084 0.000 0.752 242 E HN 0.252 nan 8.360 nan 0.000 0.466 243 V N 0.506 120.496 119.914 0.128 0.000 3.305 243 V HA -0.085 4.035 4.120 -0.000 0.000 0.269 243 V C 1.873 178.013 176.094 0.075 0.000 1.157 243 V CA 1.207 63.588 62.300 0.135 0.000 1.157 243 V CB -0.219 31.767 31.823 0.272 0.000 0.772 243 V HN 0.424 nan 8.190 nan 0.000 0.498 244 A N -0.413 122.450 122.820 0.072 0.000 1.929 244 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 244 A C 1.872 179.470 177.584 0.024 0.000 1.176 244 A CA 1.253 53.322 52.037 0.052 0.000 0.628 244 A CB -0.236 18.797 19.000 0.056 0.000 0.816 244 A HN 0.629 nan 8.150 nan 0.000 0.444 245 E N -0.079 120.136 120.200 0.025 0.000 2.403 245 E HA 0.056 4.406 4.350 -0.000 0.000 0.188 245 E C 0.259 176.865 176.600 0.010 0.000 1.056 245 E CA -0.411 55.998 56.400 0.016 0.000 0.892 245 E CB 0.241 29.952 29.700 0.019 0.000 1.049 245 E HN 0.329 nan 8.360 nan 0.000 0.465 246 R N 0.000 120.504 120.500 0.006 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.100 56.100 0.001 0.000 0.921 246 R CB 0.000 30.301 30.300 0.001 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535