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 3lhv_1_A DATA FIRST_RESID 8 DATA SEQUENCE VMDVMNRLIL AMDLMNRDDA LRVTGEVREY IDTVKIGYPL VLSEGMDIIA DATA SEQUENCE EFRKRFGCRI IADFKVADIP ETNEKICRAT FKAGADAIIV HGFPGADSVR DATA SEQUENCE ACLNVAEEMG REVFLLTEMS HPGAEMFIQG AADEIARMGV DLGVKNYVGP DATA SEQUENCE STRPERLSRL REIIGQDSFL ISPGAGAQGG DPGETLRFAD AAIAGRSIYL DATA SEQUENCE ADNPAAAAAG IIESIKDL 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.877 176.094 -0.362 0.000 1.182 8 V CA 0.000 62.102 62.300 -0.330 0.000 1.235 8 V CB 0.000 31.609 31.823 -0.357 0.000 1.184 9 M N 0.526 119.807 119.600 -0.531 0.000 2.249 9 M HA 0.501 4.985 4.480 0.007 0.000 0.340 9 M C -0.155 176.018 176.300 -0.211 0.000 1.166 9 M CA 0.611 55.725 55.300 -0.310 0.000 1.115 9 M CB -0.014 32.443 32.600 -0.238 0.000 1.606 9 M HN 0.867 nan 8.290 nan 0.000 0.448 10 D N 3.498 123.856 120.400 -0.069 0.000 2.468 10 D HA 0.315 4.959 4.640 0.007 0.000 0.218 10 D C -1.029 175.305 176.300 0.056 0.000 1.155 10 D CA -0.318 53.687 54.000 0.008 0.000 0.924 10 D CB 0.503 41.307 40.800 0.007 0.000 1.029 10 D HN 0.500 nan 8.370 nan 0.000 0.515 11 V N 5.752 125.740 119.914 0.125 0.000 2.405 11 V HA 0.066 4.190 4.120 0.007 0.000 0.264 11 V C 0.955 177.115 176.094 0.109 0.000 1.048 11 V CA -0.464 61.923 62.300 0.144 0.000 0.966 11 V CB 0.666 32.632 31.823 0.238 0.000 1.015 11 V HN 0.629 nan 8.190 nan 0.000 0.477 12 M N 6.094 125.743 119.600 0.082 0.000 2.284 12 M HA 0.054 4.539 4.480 0.007 0.000 0.351 12 M C 0.998 177.345 176.300 0.079 0.000 1.443 12 M CA 0.606 55.949 55.300 0.071 0.000 1.031 12 M CB -0.260 32.376 32.600 0.059 0.000 1.893 12 M HN 0.839 nan 8.290 nan 0.000 0.456 13 N N 3.574 122.318 118.700 0.074 0.000 2.713 13 N HA -0.241 4.503 4.740 0.007 0.000 0.251 13 N C -0.538 175.007 175.510 0.059 0.000 1.117 13 N CA 1.499 54.590 53.050 0.069 0.000 0.770 13 N CB -1.111 37.428 38.487 0.087 0.000 1.137 13 N HN 0.891 nan 8.380 nan 0.000 0.566 14 R N -2.435 118.108 120.500 0.072 0.000 3.627 14 R HA -0.214 4.130 4.340 0.007 0.000 0.281 14 R C -0.407 175.922 176.300 0.049 0.000 1.140 14 R CA 0.921 57.062 56.100 0.068 0.000 0.761 14 R CB -1.581 28.745 30.300 0.044 0.000 1.181 14 R HN 0.297 nan 8.270 nan 0.000 0.472 15 L N 0.793 122.050 121.223 0.056 0.000 2.376 15 L HA 0.541 4.885 4.340 0.007 0.000 0.275 15 L C -0.544 176.355 176.870 0.048 0.000 0.987 15 L CA -0.641 54.224 54.840 0.040 0.000 0.828 15 L CB 1.654 43.732 42.059 0.032 0.000 1.249 15 L HN 0.096 nan 8.230 nan 0.000 0.409 16 I N 5.316 125.907 120.570 0.036 0.000 2.354 16 I HA 0.312 4.486 4.170 0.007 0.000 0.292 16 I C -0.659 175.476 176.117 0.028 0.000 0.989 16 I CA -0.907 60.413 61.300 0.032 0.000 1.188 16 I CB 1.826 39.835 38.000 0.015 0.000 1.342 16 I HN 0.473 nan 8.210 nan 0.000 0.457 17 L N 7.140 128.386 121.223 0.039 0.000 2.319 17 L HA 0.504 4.849 4.340 0.007 0.000 0.280 17 L C 0.264 177.172 176.870 0.062 0.000 1.099 17 L CA 0.154 55.031 54.840 0.060 0.000 0.828 17 L CB 0.949 43.050 42.059 0.070 0.000 1.150 17 L HN 0.687 nan 8.230 nan 0.000 0.442 18 A N 6.286 129.163 122.820 0.095 0.000 2.506 18 A HA 0.437 4.762 4.320 0.007 0.000 0.320 18 A C 0.010 177.693 177.584 0.165 0.000 1.424 18 A CA -0.532 51.564 52.037 0.098 0.000 1.044 18 A CB -0.325 18.740 19.000 0.108 0.000 1.140 18 A HN 0.757 nan 8.150 nan 0.000 0.538 19 M N 2.991 122.625 119.600 0.056 0.000 2.725 19 M HA 0.217 4.701 4.480 0.007 0.000 0.322 19 M C -0.641 175.574 176.300 -0.142 0.000 1.393 19 M CA -0.716 54.571 55.300 -0.022 0.000 1.452 19 M CB -0.563 32.058 32.600 0.034 0.000 1.242 19 M HN 0.489 nan 8.290 nan 0.000 0.487 20 D N 3.618 123.848 120.400 -0.284 0.000 2.427 20 D HA 0.161 4.805 4.640 0.007 0.000 0.224 20 D C 0.039 176.102 176.300 -0.396 0.000 1.157 20 D CA 0.151 54.008 54.000 -0.238 0.000 0.828 20 D CB 0.142 40.942 40.800 -0.001 0.000 0.974 20 D HN 0.478 nan 8.370 nan 0.000 0.498 21 L N 0.365 121.263 121.223 -0.542 0.000 2.439 21 L HA 0.221 4.565 4.340 0.007 0.000 0.269 21 L C 1.574 178.357 176.870 -0.145 0.000 1.179 21 L CA -0.002 54.624 54.840 -0.357 0.000 0.828 21 L CB 0.891 42.778 42.059 -0.288 0.000 1.106 21 L HN -0.210 nan 8.230 nan 0.000 0.467 22 M N 1.300 120.855 119.600 -0.075 0.000 2.356 22 M HA 0.122 4.606 4.480 0.007 0.000 0.262 22 M C 0.127 176.426 176.300 -0.003 0.000 1.097 22 M CA 0.094 55.377 55.300 -0.027 0.000 0.991 22 M CB 0.105 32.696 32.600 -0.014 0.000 1.450 22 M HN 0.462 nan 8.290 nan 0.000 0.495 23 N N 1.338 120.039 118.700 0.001 0.000 2.408 23 N HA 0.208 4.952 4.740 0.007 0.000 0.280 23 N C 0.402 175.940 175.510 0.047 0.000 1.002 23 N CA -0.010 53.053 53.050 0.022 0.000 0.907 23 N CB 1.541 40.039 38.487 0.019 0.000 1.161 23 N HN 0.192 nan 8.380 nan 0.000 0.488 24 R N 2.833 123.369 120.500 0.060 0.000 2.094 24 R HA -0.151 4.193 4.340 0.007 0.000 0.239 24 R C 0.497 176.852 176.300 0.093 0.000 1.137 24 R CA 1.853 58.010 56.100 0.095 0.000 0.943 24 R CB 0.081 30.428 30.300 0.078 0.000 0.850 24 R HN 0.639 nan 8.270 nan 0.000 0.433 25 D N 0.371 120.807 120.400 0.060 0.000 2.097 25 D HA -0.160 4.484 4.640 0.007 0.000 0.195 25 D C 1.495 177.826 176.300 0.053 0.000 0.989 25 D CA 1.292 55.322 54.000 0.049 0.000 0.827 25 D CB -0.325 40.496 40.800 0.035 0.000 0.966 25 D HN 0.315 nan 8.370 nan 0.000 0.456 26 D N 0.757 121.186 120.400 0.048 0.000 2.117 26 D HA -0.066 4.578 4.640 0.007 0.000 0.198 26 D C 2.093 178.425 176.300 0.054 0.000 0.982 26 D CA 1.018 55.044 54.000 0.043 0.000 0.828 26 D CB -0.258 40.559 40.800 0.029 0.000 0.967 26 D HN 0.108 nan 8.370 nan 0.000 0.464 27 A N 0.956 123.823 122.820 0.079 0.000 1.908 27 A HA -0.136 4.188 4.320 0.007 0.000 0.218 27 A C 2.415 180.098 177.584 0.165 0.000 1.181 27 A CA 0.986 53.112 52.037 0.149 0.000 0.627 27 A CB -0.795 18.350 19.000 0.242 0.000 0.818 27 A HN 0.185 nan 8.150 nan 0.000 0.445 28 L N -1.272 120.028 121.223 0.128 0.000 2.056 28 L HA -0.151 4.193 4.340 0.007 0.000 0.207 28 L C 2.802 179.724 176.870 0.086 0.000 1.078 28 L CA 1.648 56.536 54.840 0.079 0.000 0.749 28 L CB -0.482 41.615 42.059 0.063 0.000 0.901 28 L HN 0.468 nan 8.230 nan 0.000 0.433 29 R N 0.168 120.703 120.500 0.059 0.000 2.080 29 R HA -0.159 4.185 4.340 0.007 0.000 0.236 29 R C 2.230 178.534 176.300 0.006 0.000 1.137 29 R CA 1.898 58.023 56.100 0.041 0.000 0.943 29 R CB -0.303 30.020 30.300 0.039 0.000 0.846 29 R HN 0.130 nan 8.270 nan 0.000 0.431 30 V N 0.639 120.559 119.914 0.010 0.000 2.295 30 V HA -0.243 3.881 4.120 0.007 0.000 0.246 30 V C 2.299 178.350 176.094 -0.072 0.000 1.049 30 V CA 2.368 64.672 62.300 0.007 0.000 1.024 30 V CB -0.664 31.195 31.823 0.060 0.000 0.648 30 V HN 0.509 nan 8.190 nan 0.000 0.447 31 T N 0.341 114.796 114.554 -0.165 0.000 2.746 31 T HA -0.121 4.233 4.350 0.007 0.000 0.267 31 T C 1.901 176.193 174.700 -0.681 0.000 1.039 31 T CA 1.539 63.387 62.100 -0.420 0.000 1.142 31 T CB -0.638 67.850 68.868 -0.632 0.000 0.866 31 T HN 0.627 nan 8.240 nan 0.000 0.444 32 G N 1.241 109.696 108.800 -0.576 0.000 2.408 32 G HA2 -0.164 3.800 3.960 0.007 0.000 0.217 32 G HA3 -0.164 3.800 3.960 0.007 0.000 0.217 32 G C 1.417 176.238 174.900 -0.131 0.000 1.150 32 G CA 0.464 45.389 45.100 -0.292 0.000 0.776 32 G HN 0.520 nan 8.290 nan 0.000 0.542 33 E N -0.103 120.049 120.200 -0.080 0.000 2.268 33 E HA -0.051 4.303 4.350 0.007 0.000 0.195 33 E C 2.356 178.964 176.600 0.013 0.000 0.995 33 E CA 1.128 57.519 56.400 -0.014 0.000 0.836 33 E CB 0.049 29.758 29.700 0.015 0.000 0.763 33 E HN 0.521 nan 8.360 nan 0.000 0.491 34 V N -1.659 118.245 119.914 -0.016 0.000 3.483 34 V HA 0.257 4.381 4.120 0.007 0.000 0.301 34 V C 1.700 177.799 176.094 0.009 0.000 1.389 34 V CA -0.144 62.207 62.300 0.084 0.000 1.101 34 V CB 0.408 32.283 31.823 0.088 0.000 0.971 34 V HN -0.055 nan 8.190 nan 0.000 0.434 35 R N 3.090 123.524 120.500 -0.110 0.000 2.200 35 R HA -0.167 4.177 4.340 0.007 0.000 0.234 35 R C 2.070 178.303 176.300 -0.111 0.000 1.127 35 R CA 2.165 58.192 56.100 -0.122 0.000 0.989 35 R CB -0.571 29.652 30.300 -0.130 0.000 0.869 35 R HN 0.870 nan 8.270 nan 0.000 0.459 36 E N -1.769 118.302 120.200 -0.214 0.000 2.482 36 E HA -0.163 4.191 4.350 0.007 0.000 0.196 36 E C 0.514 176.846 176.600 -0.446 0.000 1.047 36 E CA 0.847 57.031 56.400 -0.360 0.000 0.869 36 E CB -0.073 29.313 29.700 -0.524 0.000 0.836 36 E HN 0.451 nan 8.360 nan 0.000 0.520 37 Y N 0.414 120.705 120.300 -0.015 0.000 2.467 37 Y HA 0.424 4.977 4.550 0.005 0.000 0.259 37 Y C 0.742 176.640 175.900 -0.004 0.000 1.084 37 Y CA -0.336 57.759 58.100 -0.008 0.000 1.275 37 Y CB 1.020 39.474 38.460 -0.010 0.000 1.208 37 Y HN -0.085 nan 8.280 nan 0.000 0.511 38 I N 1.155 121.795 120.570 0.117 0.000 2.533 38 I HA 0.215 4.389 4.170 0.007 0.000 0.290 38 I C -0.586 175.551 176.117 0.035 0.000 1.056 38 I CA -0.531 60.812 61.300 0.073 0.000 1.057 38 I CB 2.109 40.148 38.000 0.065 0.000 1.240 38 I HN 0.002 nan 8.210 nan 0.000 0.423 39 D N 1.967 122.395 120.400 0.046 0.000 2.503 39 D HA 0.087 4.731 4.640 0.007 0.000 0.218 39 D C -0.165 176.171 176.300 0.060 0.000 1.183 39 D CA 0.000 54.029 54.000 0.047 0.000 0.827 39 D CB 0.712 41.538 40.800 0.044 0.000 1.034 39 D HN 0.290 nan 8.370 nan 0.000 0.510 40 T N 0.438 115.027 114.554 0.059 0.000 2.890 40 T HA 0.504 4.858 4.350 0.007 0.000 0.295 40 T C -0.697 174.031 174.700 0.046 0.000 0.993 40 T CA -0.538 61.596 62.100 0.057 0.000 0.979 40 T CB 2.224 71.133 68.868 0.068 0.000 0.967 40 T HN -0.126 nan 8.240 nan 0.000 0.441 41 V N 3.515 123.457 119.914 0.047 0.000 2.495 41 V HA 0.515 4.639 4.120 0.007 0.000 0.298 41 V C 0.039 176.111 176.094 -0.036 0.000 1.031 41 V CA -1.020 61.303 62.300 0.039 0.000 0.871 41 V CB 2.007 33.909 31.823 0.132 0.000 0.988 41 V HN 0.723 nan 8.190 nan 0.000 0.432 42 K N 5.045 125.410 120.400 -0.059 0.000 2.253 42 K HA 0.601 4.925 4.320 0.007 0.000 0.277 42 K C -1.106 175.413 176.600 -0.135 0.000 1.053 42 K CA -0.407 55.806 56.287 -0.123 0.000 0.892 42 K CB 0.722 33.154 32.500 -0.114 0.000 1.102 42 K HN 0.636 nan 8.250 nan 0.000 0.469 43 I N 3.864 124.314 120.570 -0.201 0.000 2.354 43 I HA 0.327 4.501 4.170 0.007 0.000 0.292 43 I C 0.632 176.659 176.117 -0.150 0.000 0.989 43 I CA -0.619 60.557 61.300 -0.208 0.000 1.188 43 I CB 1.844 39.664 38.000 -0.301 0.000 1.342 43 I HN 0.766 nan 8.210 nan 0.000 0.457 44 G N 3.528 112.291 108.800 -0.062 0.000 2.938 44 G HA2 0.270 4.234 3.960 0.007 0.000 0.258 44 G HA3 0.270 4.234 3.960 0.007 0.000 0.258 44 G C -0.088 174.853 174.900 0.068 0.000 1.356 44 G CA -0.132 44.969 45.100 0.001 0.000 1.052 44 G HN 0.453 nan 8.290 nan 0.000 0.550 45 Y N 0.434 120.794 120.300 0.100 0.000 2.352 45 Y HA 0.065 4.619 4.550 0.006 0.000 0.292 45 Y C 0.088 175.964 175.900 -0.039 0.000 1.136 45 Y CA 0.746 58.819 58.100 -0.046 0.000 1.227 45 Y CB -1.138 37.254 38.460 -0.114 0.000 0.991 45 Y HN 0.274 nan 8.280 nan 0.000 0.545 46 P HA -0.198 nan 4.420 nan 0.000 0.216 46 P C 1.841 179.158 177.300 0.029 0.000 1.153 46 P CA 1.328 64.463 63.100 0.057 0.000 0.858 46 P CB 0.029 31.748 31.700 0.032 0.000 0.789 47 L N -1.101 120.130 121.223 0.014 0.000 2.127 47 L HA -0.032 4.312 4.340 0.007 0.000 0.203 47 L C 2.155 179.035 176.870 0.018 0.000 1.080 47 L CA 1.598 56.434 54.840 -0.007 0.000 0.768 47 L CB -1.113 40.910 42.059 -0.060 0.000 0.924 47 L HN -0.218 nan 8.230 nan 0.000 0.444 48 V N -0.033 119.912 119.914 0.052 0.000 2.343 48 V HA -0.277 3.848 4.120 0.007 0.000 0.247 48 V C 2.466 178.590 176.094 0.049 0.000 1.051 48 V CA 1.913 64.257 62.300 0.072 0.000 1.036 48 V CB -0.512 31.395 31.823 0.141 0.000 0.654 48 V HN 0.413 nan 8.190 nan 0.000 0.451 49 L N -0.658 120.594 121.223 0.048 0.000 2.465 49 L HA -0.037 4.307 4.340 0.007 0.000 0.224 49 L C 2.255 179.120 176.870 -0.009 0.000 1.145 49 L CA 0.840 55.673 54.840 -0.012 0.000 0.834 49 L CB -0.327 41.700 42.059 -0.053 0.000 0.944 49 L HN 0.292 nan 8.230 nan 0.000 0.451 50 S N -1.032 114.672 115.700 0.007 0.000 2.475 50 S HA 0.036 4.510 4.470 0.007 0.000 0.224 50 S C 1.502 176.110 174.600 0.012 0.000 1.042 50 S CA 0.433 58.636 58.200 0.006 0.000 0.935 50 S CB 0.326 63.530 63.200 0.008 0.000 0.801 50 S HN 0.331 nan 8.310 nan 0.000 0.509 51 E N 0.296 120.508 120.200 0.020 0.000 2.539 51 E HA 0.351 4.705 4.350 0.007 0.000 0.215 51 E C 0.772 177.390 176.600 0.030 0.000 0.965 51 E CA 0.296 56.713 56.400 0.029 0.000 1.019 51 E CB 1.026 30.754 29.700 0.046 0.000 1.059 51 E HN 0.395 nan 8.360 nan 0.000 0.496 52 G N 1.690 110.505 108.800 0.025 0.000 2.699 52 G HA2 -0.211 3.753 3.960 0.007 0.000 0.686 52 G HA3 -0.211 3.753 3.960 0.007 0.000 0.686 52 G C 0.583 175.508 174.900 0.042 0.000 1.301 52 G CA -0.166 44.950 45.100 0.027 0.000 0.816 52 G HN -0.064 nan 8.290 nan 0.000 0.595 53 M N 0.777 120.406 119.600 0.049 0.000 2.446 53 M HA -0.026 4.458 4.480 0.007 0.000 0.263 53 M C 2.203 178.538 176.300 0.057 0.000 1.066 53 M CA 2.299 57.641 55.300 0.070 0.000 1.087 53 M CB -1.231 31.416 32.600 0.078 0.000 1.406 53 M HN 0.800 nan 8.290 nan 0.000 0.459 54 D N -0.222 120.207 120.400 0.049 0.000 2.350 54 D HA -0.151 4.493 4.640 0.007 0.000 0.216 54 D C 1.670 178.011 176.300 0.068 0.000 0.968 54 D CA 0.414 54.444 54.000 0.051 0.000 0.894 54 D CB -0.630 40.195 40.800 0.042 0.000 0.909 54 D HN 0.276 nan 8.370 nan 0.000 0.520 55 I N 0.394 121.003 120.570 0.065 0.000 2.493 55 I HA -0.117 4.057 4.170 0.007 0.000 0.254 55 I C 1.862 178.033 176.117 0.089 0.000 1.160 55 I CA 0.904 62.261 61.300 0.096 0.000 1.445 55 I CB -0.107 37.912 38.000 0.032 0.000 1.086 55 I HN 0.079 nan 8.210 nan 0.000 0.433 56 I N 0.175 120.760 120.570 0.024 0.000 2.252 56 I HA -0.265 3.909 4.170 0.007 0.000 0.245 56 I C 2.567 178.747 176.117 0.104 0.000 1.102 56 I CA 1.238 62.549 61.300 0.018 0.000 1.385 56 I CB -0.668 37.336 38.000 0.006 0.000 1.064 56 I HN 0.250 nan 8.210 nan 0.000 0.414 57 A N 0.228 123.100 122.820 0.086 0.000 1.933 57 A HA -0.262 4.062 4.320 0.007 0.000 0.218 57 A C 2.299 179.932 177.584 0.082 0.000 1.175 57 A CA 1.910 53.991 52.037 0.074 0.000 0.628 57 A CB -0.586 18.444 19.000 0.051 0.000 0.814 57 A HN 0.487 nan 8.150 nan 0.000 0.444 58 E N -1.489 118.781 120.200 0.118 0.000 2.106 58 E HA -0.140 4.214 4.350 0.007 0.000 0.192 58 E C 1.573 178.205 176.600 0.053 0.000 0.984 58 E CA 0.899 57.344 56.400 0.076 0.000 0.806 58 E CB -0.180 29.585 29.700 0.107 0.000 0.750 58 E HN 0.561 nan 8.360 nan 0.000 0.458 59 F N 0.990 120.927 119.950 -0.022 0.000 2.146 59 F HA -0.098 4.438 4.527 0.015 0.000 0.298 59 F C 2.485 178.297 175.800 0.020 0.000 1.096 59 F CA 0.935 58.973 58.000 0.063 0.000 1.275 59 F CB -0.148 38.977 39.000 0.208 0.000 1.008 59 F HN -0.044 nan 8.300 nan 0.000 0.480 60 R N 0.485 121.103 120.500 0.196 0.000 2.073 60 R HA -0.161 4.183 4.340 0.007 0.000 0.234 60 R C 2.234 178.538 176.300 0.007 0.000 1.134 60 R CA 1.333 57.497 56.100 0.106 0.000 0.952 60 R CB -0.922 29.428 30.300 0.082 0.000 0.850 60 R HN 0.284 nan 8.270 nan 0.000 0.433 61 K N 0.366 120.740 120.400 -0.043 0.000 2.026 61 K HA -0.111 4.213 4.320 0.007 0.000 0.208 61 K C 2.105 178.588 176.600 -0.196 0.000 1.048 61 K CA 1.161 57.392 56.287 -0.093 0.000 0.929 61 K CB 0.067 32.517 32.500 -0.084 0.000 0.713 61 K HN -0.060 nan 8.250 nan 0.000 0.439 62 R N -0.497 119.762 120.500 -0.402 0.000 2.073 62 R HA -0.062 4.282 4.340 0.007 0.000 0.229 62 R C 1.965 177.847 176.300 -0.697 0.000 1.120 62 R CA 1.323 56.990 56.100 -0.722 0.000 0.967 62 R CB -0.212 29.300 30.300 -1.313 0.000 0.862 62 R HN 0.299 nan 8.270 nan 0.000 0.436 63 F N -1.739 118.170 119.950 -0.069 0.000 2.740 63 F HA 0.346 4.872 4.527 -0.002 0.000 0.304 63 F C 1.421 177.216 175.800 -0.008 0.000 1.098 63 F CA 0.092 58.062 58.000 -0.051 0.000 1.258 63 F CB -0.368 38.587 39.000 -0.075 0.000 1.061 63 F HN 0.155 nan 8.300 nan 0.000 0.598 64 G N 1.334 110.216 108.800 0.136 0.000 2.225 64 G HA2 -0.332 3.632 3.960 0.007 0.000 0.267 64 G HA3 -0.332 3.632 3.960 0.007 0.000 0.267 64 G C 0.387 175.362 174.900 0.125 0.000 1.024 64 G CA 0.145 45.305 45.100 0.100 0.000 0.784 64 G HN 0.626 nan 8.290 nan 0.000 0.507 65 C N -0.939 118.476 119.300 0.190 0.000 2.520 65 C HA 0.829 5.294 4.460 0.007 0.000 0.376 65 C C 1.141 176.207 174.990 0.127 0.000 1.268 65 C CA -1.790 57.323 59.018 0.158 0.000 2.414 65 C CB 0.706 28.563 27.740 0.196 0.000 2.521 65 C HN 0.563 nan 8.230 nan 0.000 0.618 66 R N 1.412 121.964 120.500 0.087 0.000 2.594 66 R HA 0.475 4.820 4.340 0.007 0.000 0.272 66 R C -0.373 175.959 176.300 0.054 0.000 1.074 66 R CA -0.132 56.004 56.100 0.060 0.000 1.105 66 R CB 0.325 30.651 30.300 0.043 0.000 1.008 66 R HN 0.621 nan 8.270 nan 0.000 0.472 67 I N 4.508 125.094 120.570 0.026 0.000 2.418 67 I HA 0.324 4.498 4.170 0.007 0.000 0.287 67 I C 0.034 176.102 176.117 -0.081 0.000 1.008 67 I CA -0.625 60.661 61.300 -0.022 0.000 1.104 67 I CB 1.563 39.552 38.000 -0.020 0.000 1.264 67 I HN 0.505 nan 8.210 nan 0.000 0.438 68 I N 5.244 125.724 120.570 -0.150 0.000 2.330 68 I HA 0.394 4.568 4.170 0.007 0.000 0.289 68 I C 0.574 176.489 176.117 -0.336 0.000 1.001 68 I CA -0.618 60.537 61.300 -0.241 0.000 1.193 68 I CB 1.761 39.558 38.000 -0.338 0.000 1.345 68 I HN 0.624 nan 8.210 nan 0.000 0.461 69 A N 4.652 127.199 122.820 -0.456 0.000 2.376 69 A HA 0.161 4.485 4.320 0.007 0.000 0.298 69 A C -0.028 177.058 177.584 -0.830 0.000 1.271 69 A CA -0.297 51.222 52.037 -0.863 0.000 0.926 69 A CB -0.117 18.098 19.000 -1.308 0.000 1.141 69 A HN 0.678 nan 8.150 nan 0.000 0.539 70 D N 2.943 123.013 120.400 -0.550 0.000 2.517 70 D HA 0.243 4.887 4.640 0.007 0.000 0.220 70 D C -0.287 175.938 176.300 -0.126 0.000 1.158 70 D CA -0.198 53.627 54.000 -0.291 0.000 0.992 70 D CB -0.328 40.369 40.800 -0.173 0.000 1.058 70 D HN 0.328 nan 8.370 nan 0.000 0.516 71 F N 1.462 121.183 119.950 -0.382 0.000 2.695 71 F HA 0.237 4.767 4.527 0.006 0.000 0.303 71 F C 1.191 176.949 175.800 -0.071 0.000 1.091 71 F CA -0.634 57.075 58.000 -0.485 0.000 1.300 71 F CB -0.414 38.319 39.000 -0.444 0.000 1.071 71 F HN 0.217 nan 8.300 nan 0.000 0.578 72 K N 0.965 121.414 120.400 0.083 0.000 3.415 72 K HA -0.174 4.150 4.320 0.007 0.000 0.271 72 K C -0.185 176.523 176.600 0.179 0.000 0.876 72 K CA -0.039 56.274 56.287 0.044 0.000 0.670 72 K CB -1.509 31.027 32.500 0.060 0.000 1.510 72 K HN -0.027 nan 8.250 nan 0.000 0.455 73 V N 0.460 120.454 119.914 0.132 0.000 2.583 73 V HA -0.004 4.120 4.120 0.007 0.000 0.302 73 V C 1.135 177.270 176.094 0.069 0.000 1.033 73 V CA 1.314 63.683 62.300 0.116 0.000 1.194 73 V CB 0.747 32.611 31.823 0.069 0.000 0.879 73 V HN 0.563 nan 8.190 nan 0.000 0.482 74 A N 3.864 126.707 122.820 0.038 0.000 3.045 74 A HA 0.427 4.751 4.320 0.007 0.000 0.244 74 A C -0.130 177.404 177.584 -0.083 0.000 0.917 74 A CA -0.442 51.534 52.037 -0.101 0.000 1.075 74 A CB 0.043 18.953 19.000 -0.150 0.000 1.202 74 A HN 0.732 nan 8.150 nan 0.000 0.486 75 D N 0.025 120.398 120.400 -0.046 0.000 2.650 75 D HA 0.534 5.178 4.640 0.007 0.000 0.255 75 D C 0.474 176.755 176.300 -0.032 0.000 1.135 75 D CA -0.347 53.636 54.000 -0.029 0.000 1.099 75 D CB 1.517 42.310 40.800 -0.011 0.000 1.273 75 D HN 0.457 nan 8.370 nan 0.000 0.628 76 I N -1.939 118.620 120.570 -0.018 0.000 3.004 76 I HA 0.235 4.409 4.170 0.007 0.000 0.287 76 I C -1.829 174.283 176.117 -0.009 0.000 1.144 76 I CA -1.388 59.904 61.300 -0.014 0.000 1.353 76 I CB 0.371 38.367 38.000 -0.008 0.000 1.417 76 I HN 0.109 nan 8.210 nan 0.000 0.602 77 P HA -0.224 nan 4.420 nan 0.000 0.215 77 P C 1.372 178.674 177.300 0.004 0.000 1.163 77 P CA 1.619 64.719 63.100 0.001 0.000 0.894 77 P CB 0.115 31.817 31.700 0.003 0.000 0.791 78 E N -0.953 119.249 120.200 0.003 0.000 2.058 78 E HA -0.162 4.192 4.350 0.007 0.000 0.194 78 E C 1.862 178.465 176.600 0.004 0.000 0.997 78 E CA 2.085 58.488 56.400 0.005 0.000 0.801 78 E CB -1.188 28.514 29.700 0.003 0.000 0.746 78 E HN 0.112 nan 8.360 nan 0.000 0.450 79 T N 0.510 115.065 114.554 0.000 0.000 2.857 79 T HA -0.053 4.301 4.350 0.007 0.000 0.266 79 T C 1.487 176.189 174.700 0.003 0.000 1.048 79 T CA 1.041 63.141 62.100 -0.001 0.000 1.139 79 T CB -0.325 68.540 68.868 -0.006 0.000 0.874 79 T HN 0.144 nan 8.240 nan 0.000 0.455 80 N N 1.345 120.047 118.700 0.004 0.000 2.104 80 N HA -0.080 4.664 4.740 0.007 0.000 0.190 80 N C 1.873 177.390 175.510 0.011 0.000 1.024 80 N CA 1.085 54.139 53.050 0.008 0.000 0.853 80 N CB -0.234 38.256 38.487 0.005 0.000 1.008 80 N HN 0.545 nan 8.380 nan 0.000 0.424 81 E N 0.525 120.734 120.200 0.015 0.000 2.085 81 E HA -0.149 4.205 4.350 0.007 0.000 0.194 81 E C 1.743 178.355 176.600 0.021 0.000 0.994 81 E CA 1.059 57.474 56.400 0.025 0.000 0.801 81 E CB -0.005 29.711 29.700 0.027 0.000 0.743 81 E HN 0.393 nan 8.360 nan 0.000 0.453 82 K N 0.434 120.843 120.400 0.014 0.000 2.057 82 K HA -0.103 4.221 4.320 0.007 0.000 0.206 82 K C 2.171 178.774 176.600 0.005 0.000 1.050 82 K CA 0.988 57.282 56.287 0.011 0.000 0.935 82 K CB -0.099 32.405 32.500 0.007 0.000 0.715 82 K HN 0.120 nan 8.250 nan 0.000 0.439 83 I N 0.843 121.415 120.570 0.004 0.000 2.179 83 I HA -0.362 3.812 4.170 0.007 0.000 0.242 83 I C 2.409 178.502 176.117 -0.041 0.000 1.088 83 I CA 1.013 62.321 61.300 0.013 0.000 1.357 83 I CB -0.395 37.632 38.000 0.045 0.000 1.051 83 I HN 0.263 nan 8.210 nan 0.000 0.409 84 C N 0.546 119.788 119.300 -0.097 0.000 2.429 84 C HA -0.130 4.334 4.460 0.007 0.000 0.277 84 C C 2.912 177.735 174.990 -0.279 0.000 1.262 84 C CA 0.734 59.567 59.018 -0.308 0.000 1.733 84 C CB -1.240 26.414 27.740 -0.144 0.000 2.010 84 C HN 0.417 nan 8.230 nan 0.000 0.483 85 R N 1.055 121.537 120.500 -0.030 0.000 2.073 85 R HA -0.118 4.226 4.340 0.007 0.000 0.234 85 R C 2.410 178.734 176.300 0.041 0.000 1.134 85 R CA 1.696 57.836 56.100 0.066 0.000 0.952 85 R CB -0.542 29.798 30.300 0.067 0.000 0.850 85 R HN 0.554 nan 8.270 nan 0.000 0.433 86 A N 0.336 123.161 122.820 0.009 0.000 1.933 86 A HA -0.133 4.191 4.320 0.007 0.000 0.218 86 A C 2.151 179.752 177.584 0.029 0.000 1.175 86 A CA 1.829 53.883 52.037 0.028 0.000 0.628 86 A CB -0.663 18.356 19.000 0.030 0.000 0.814 86 A HN 0.277 nan 8.150 nan 0.000 0.444 87 T N -0.471 114.058 114.554 -0.042 0.000 2.777 87 T HA -0.059 4.295 4.350 0.007 0.000 0.266 87 T C 1.459 176.114 174.700 -0.074 0.000 1.040 87 T CA 1.465 63.518 62.100 -0.078 0.000 1.141 87 T CB -0.378 68.345 68.868 -0.243 0.000 0.868 87 T HN 0.396 nan 8.240 nan 0.000 0.444 88 F N 1.561 121.524 119.950 0.022 0.000 2.259 88 F HA 0.192 4.723 4.527 0.006 0.000 0.298 88 F C 2.255 178.061 175.800 0.011 0.000 1.088 88 F CA 0.129 58.130 58.000 0.003 0.000 1.358 88 F CB -0.542 38.459 39.000 0.002 0.000 1.040 88 F HN 0.073 nan 8.300 nan 0.000 0.505 89 K N 0.654 121.166 120.400 0.187 0.000 2.147 89 K HA -0.119 4.205 4.320 0.007 0.000 0.205 89 K C 2.093 178.747 176.600 0.091 0.000 1.049 89 K CA 1.184 57.541 56.287 0.116 0.000 0.936 89 K CB -0.215 32.335 32.500 0.084 0.000 0.722 89 K HN 0.177 nan 8.250 nan 0.000 0.446 90 A N -0.074 122.798 122.820 0.087 0.000 2.168 90 A HA 0.108 4.433 4.320 0.007 0.000 0.215 90 A C 1.425 179.051 177.584 0.070 0.000 1.152 90 A CA 1.215 53.295 52.037 0.071 0.000 0.716 90 A CB -0.322 18.721 19.000 0.073 0.000 0.794 90 A HN 0.596 nan 8.150 nan 0.000 0.465 91 G N -2.723 106.130 108.800 0.089 0.000 2.175 91 G HA2 0.207 4.171 3.960 0.007 0.000 0.182 91 G HA3 0.207 4.171 3.960 0.007 0.000 0.182 91 G C 0.303 175.251 174.900 0.080 0.000 1.003 91 G CA 0.042 45.188 45.100 0.078 0.000 0.666 91 G HN 1.447 nan 8.290 nan 0.000 0.506 92 A N 0.398 123.278 122.820 0.101 0.000 2.440 92 A HA 0.546 4.870 4.320 0.007 0.000 0.251 92 A C 1.166 178.848 177.584 0.163 0.000 1.089 92 A CA 0.752 52.835 52.037 0.077 0.000 0.779 92 A CB 0.311 19.297 19.000 -0.023 0.000 1.022 92 A HN 0.209 nan 8.150 nan 0.000 0.492 93 D N 0.850 121.299 120.400 0.082 0.000 2.194 93 D HA 0.206 4.850 4.640 0.007 0.000 0.204 93 D C 0.772 177.137 176.300 0.108 0.000 0.964 93 D CA 1.843 55.878 54.000 0.059 0.000 0.846 93 D CB 0.275 41.095 40.800 0.033 0.000 0.962 93 D HN 0.707 nan 8.370 nan 0.000 0.490 94 A N 0.000 122.924 122.820 0.173 0.000 2.609 94 A HA 0.674 4.998 4.320 0.007 0.000 0.291 94 A C -1.510 176.172 177.584 0.163 0.000 1.096 94 A CA -0.585 51.620 52.037 0.279 0.000 0.684 94 A CB 1.951 21.150 19.000 0.332 0.000 1.282 94 A HN 0.077 nan 8.150 nan 0.000 0.412 95 I N 0.519 121.204 120.570 0.191 0.000 2.686 95 I HA 0.588 4.762 4.170 0.007 0.000 0.295 95 I C -1.466 174.655 176.117 0.007 0.000 1.114 95 I CA -1.144 60.105 61.300 -0.086 0.000 1.038 95 I CB 1.657 39.512 38.000 -0.242 0.000 1.238 95 I HN 0.616 nan 8.210 nan 0.000 0.420 96 I N 7.112 127.620 120.570 -0.103 0.000 2.353 96 I HA 0.401 4.575 4.170 0.007 0.000 0.293 96 I C -0.733 175.368 176.117 -0.027 0.000 0.992 96 I CA -0.679 60.604 61.300 -0.028 0.000 1.268 96 I CB 1.589 39.528 38.000 -0.101 0.000 1.387 96 I HN 0.186 nan 8.210 nan 0.000 0.478 97 V N 5.239 125.153 119.914 0.000 0.000 2.680 97 V HA 0.340 4.464 4.120 0.007 0.000 0.309 97 V C -0.034 176.049 176.094 -0.018 0.000 1.052 97 V CA -0.857 61.441 62.300 -0.003 0.000 0.908 97 V CB 1.846 33.678 31.823 0.015 0.000 1.001 97 V HN 0.561 nan 8.190 nan 0.000 0.431 98 H N 2.190 121.237 119.070 -0.038 0.000 2.652 98 H HA 0.253 4.813 4.556 0.007 0.000 0.349 98 H C 1.005 176.263 175.328 -0.117 0.000 1.099 98 H CA 0.872 56.873 56.048 -0.078 0.000 1.417 98 H CB 1.944 31.530 29.762 -0.292 0.000 1.457 98 H HN 0.846 nan 8.280 nan 0.000 0.568 99 G N 2.997 111.897 108.800 0.167 0.000 2.796 99 G HA2 -0.154 3.810 3.960 0.007 0.000 0.210 99 G HA3 -0.154 3.810 3.960 0.007 0.000 0.210 99 G C 1.367 176.330 174.900 0.105 0.000 1.146 99 G CA -0.021 45.145 45.100 0.110 0.000 0.779 99 G HN 0.617 nan 8.290 nan 0.000 0.535 100 F N 2.105 122.132 119.950 0.128 0.000 2.250 100 F HA 0.123 4.654 4.527 0.007 0.000 0.301 100 F C -0.493 175.321 175.800 0.022 0.000 1.077 100 F CA 0.172 58.204 58.000 0.054 0.000 1.348 100 F CB -1.526 37.479 39.000 0.009 0.000 1.040 100 F HN 0.026 nan 8.300 nan 0.000 0.509 101 P HA 0.245 nan 4.420 nan 0.000 0.242 101 P C 0.367 177.651 177.300 -0.027 0.000 1.197 101 P CA 1.223 64.228 63.100 -0.157 0.000 0.765 101 P CB -0.095 31.414 31.700 -0.318 0.000 0.936 102 G N -1.306 107.496 108.800 0.004 0.000 2.497 102 G HA2 0.077 4.041 3.960 0.007 0.000 0.686 102 G HA3 0.077 4.041 3.960 0.007 0.000 0.686 102 G C 0.710 175.621 174.900 0.017 0.000 1.288 102 G CA -0.480 44.635 45.100 0.025 0.000 0.899 102 G HN 0.073 nan 8.290 nan 0.000 0.608 103 A N -0.158 122.678 122.820 0.026 0.000 1.902 103 A HA 0.052 4.376 4.320 0.007 0.000 0.217 103 A C 2.194 179.787 177.584 0.015 0.000 1.181 103 A CA 2.689 54.740 52.037 0.024 0.000 0.623 103 A CB -0.630 18.387 19.000 0.027 0.000 0.818 103 A HN 1.480 nan 8.150 nan 0.000 0.443 104 D N -0.159 120.248 120.400 0.011 0.000 2.144 104 D HA -0.102 4.542 4.640 0.007 0.000 0.199 104 D C 1.814 178.117 176.300 0.004 0.000 0.984 104 D CA 1.687 55.692 54.000 0.008 0.000 0.834 104 D CB -0.927 39.877 40.800 0.007 0.000 0.955 104 D HN 0.301 nan 8.370 nan 0.000 0.465 105 S N -0.361 115.337 115.700 -0.005 0.000 2.383 105 S HA -0.057 4.417 4.470 0.007 0.000 0.227 105 S C 2.204 176.800 174.600 -0.007 0.000 1.026 105 S CA 0.789 58.981 58.200 -0.014 0.000 0.981 105 S CB -0.176 63.000 63.200 -0.040 0.000 0.818 105 S HN 0.201 nan 8.310 nan 0.000 0.472 106 V N 1.632 121.544 119.914 -0.003 0.000 2.379 106 V HA -0.093 4.031 4.120 0.007 0.000 0.245 106 V C 2.423 178.523 176.094 0.010 0.000 1.044 106 V CA 1.677 63.980 62.300 0.004 0.000 1.036 106 V CB -0.564 31.265 31.823 0.009 0.000 0.664 106 V HN 0.361 nan 8.190 nan 0.000 0.453 107 R N 0.484 120.990 120.500 0.011 0.000 2.105 107 R HA -0.181 4.163 4.340 0.007 0.000 0.239 107 R C 2.254 178.565 176.300 0.019 0.000 1.135 107 R CA 1.674 57.782 56.100 0.014 0.000 0.967 107 R CB -0.469 29.839 30.300 0.013 0.000 0.861 107 R HN 0.485 nan 8.270 nan 0.000 0.442 108 A N 0.185 123.017 122.820 0.018 0.000 1.908 108 A HA -0.200 4.124 4.320 0.007 0.000 0.218 108 A C 2.424 180.032 177.584 0.040 0.000 1.181 108 A CA 1.681 53.733 52.037 0.024 0.000 0.627 108 A CB -0.881 18.130 19.000 0.017 0.000 0.818 108 A HN 0.604 nan 8.150 nan 0.000 0.445 109 C N -0.911 118.413 119.300 0.041 0.000 2.466 109 C HA 0.029 4.494 4.460 0.007 0.000 0.278 109 C C 2.609 177.655 174.990 0.094 0.000 1.288 109 C CA 0.792 59.851 59.018 0.069 0.000 1.722 109 C CB -1.504 26.267 27.740 0.052 0.000 2.017 109 C HN 0.621 nan 8.230 nan 0.000 0.488 110 L N 1.399 122.653 121.223 0.052 0.000 2.046 110 L HA -0.161 4.183 4.340 0.007 0.000 0.208 110 L C 2.387 179.278 176.870 0.034 0.000 1.077 110 L CA 1.350 56.210 54.840 0.034 0.000 0.747 110 L CB -0.737 41.326 42.059 0.006 0.000 0.896 110 L HN 0.439 nan 8.230 nan 0.000 0.432 111 N N -0.231 118.491 118.700 0.037 0.000 2.120 111 N HA -0.143 4.601 4.740 0.007 0.000 0.188 111 N C 1.880 177.418 175.510 0.047 0.000 1.024 111 N CA 1.309 54.378 53.050 0.031 0.000 0.852 111 N CB -0.443 38.061 38.487 0.028 0.000 1.003 111 N HN 0.141 nan 8.380 nan 0.000 0.424 112 V N 1.693 121.660 119.914 0.088 0.000 2.358 112 V HA -0.147 3.977 4.120 0.007 0.000 0.246 112 V C 2.473 178.650 176.094 0.138 0.000 1.047 112 V CA 1.667 64.049 62.300 0.136 0.000 1.035 112 V CB -0.962 30.978 31.823 0.195 0.000 0.658 112 V HN 0.276 nan 8.190 nan 0.000 0.452 113 A N 0.180 123.090 122.820 0.151 0.000 1.902 113 A HA -0.269 4.056 4.320 0.007 0.000 0.217 113 A C 2.202 179.702 177.584 -0.140 0.000 1.181 113 A CA 2.152 54.151 52.037 -0.064 0.000 0.623 113 A CB -0.483 18.526 19.000 0.015 0.000 0.818 113 A HN 0.581 nan 8.150 nan 0.000 0.443 114 E N 0.311 120.477 120.200 -0.057 0.000 2.047 114 E HA -0.217 4.137 4.350 0.007 0.000 0.191 114 E C 1.976 178.540 176.600 -0.059 0.000 0.987 114 E CA 1.784 58.148 56.400 -0.061 0.000 0.799 114 E CB -0.367 29.314 29.700 -0.031 0.000 0.752 114 E HN 0.703 nan 8.360 nan 0.000 0.449 115 E N -0.538 119.644 120.200 -0.031 0.000 2.110 115 E HA -0.170 4.184 4.350 0.007 0.000 0.193 115 E C 1.618 178.194 176.600 -0.039 0.000 0.988 115 E CA 1.341 57.729 56.400 -0.020 0.000 0.804 115 E CB -0.080 29.625 29.700 0.009 0.000 0.745 115 E HN 0.378 nan 8.360 nan 0.000 0.458 116 M N -0.681 118.877 119.600 -0.070 0.000 2.428 116 M HA 0.198 4.682 4.480 0.007 0.000 0.239 116 M C 0.971 177.153 176.300 -0.196 0.000 1.121 116 M CA 0.576 55.812 55.300 -0.108 0.000 1.019 116 M CB 1.071 33.628 32.600 -0.072 0.000 1.485 116 M HN 0.267 nan 8.290 nan 0.000 0.484 117 G N 2.082 110.766 108.800 -0.193 0.000 2.221 117 G HA2 -0.214 3.750 3.960 0.007 0.000 0.265 117 G HA3 -0.214 3.750 3.960 0.007 0.000 0.265 117 G C -0.036 174.699 174.900 -0.276 0.000 1.041 117 G CA 0.059 45.046 45.100 -0.189 0.000 0.807 117 G HN 0.354 nan 8.290 nan 0.000 0.502 118 R N -0.861 119.368 120.500 -0.451 0.000 3.084 118 R HA 0.780 5.124 4.340 0.007 0.000 0.234 118 R C -0.237 175.846 176.300 -0.361 0.000 1.433 118 R CA -0.817 54.948 56.100 -0.558 0.000 1.053 118 R CB 0.652 30.157 30.300 -1.326 0.000 1.449 118 R HN 0.249 nan 8.270 nan 0.000 0.505 119 E N 0.397 120.478 120.200 -0.197 0.000 2.277 119 E HA 0.463 4.817 4.350 0.007 0.000 0.266 119 E C -0.865 175.823 176.600 0.147 0.000 0.901 119 E CA -0.968 55.411 56.400 -0.034 0.000 0.782 119 E CB 2.603 32.293 29.700 -0.017 0.000 1.228 119 E HN 0.111 nan 8.360 nan 0.000 0.424 120 V N 2.358 122.309 119.914 0.062 0.000 2.513 120 V HA 0.430 4.554 4.120 0.007 0.000 0.299 120 V C -0.747 175.335 176.094 -0.019 0.000 1.035 120 V CA -0.614 61.751 62.300 0.109 0.000 0.889 120 V CB 0.936 32.787 31.823 0.046 0.000 0.988 120 V HN 0.492 nan 8.190 nan 0.000 0.440 121 F N 4.456 124.374 119.950 -0.052 0.000 2.444 121 F HA 0.576 5.108 4.527 0.008 0.000 0.342 121 F C -0.180 175.550 175.800 -0.116 0.000 1.121 121 F CA -0.607 57.343 58.000 -0.085 0.000 0.997 121 F CB 1.843 40.828 39.000 -0.026 0.000 1.130 121 F HN 0.305 nan 8.300 nan 0.000 0.454 122 L N 5.772 126.942 121.223 -0.088 0.000 2.257 122 L HA 0.483 4.827 4.340 0.007 0.000 0.290 122 L C -1.041 175.885 176.870 0.093 0.000 1.044 122 L CA -0.694 54.122 54.840 -0.041 0.000 0.810 122 L CB 0.869 42.839 42.059 -0.149 0.000 1.193 122 L HN 0.520 nan 8.230 nan 0.000 0.425 123 L N 5.610 126.881 121.223 0.080 0.000 2.315 123 L HA 0.392 4.736 4.340 0.007 0.000 0.283 123 L C 0.979 177.956 176.870 0.178 0.000 1.089 123 L CA 0.776 55.671 54.840 0.091 0.000 0.833 123 L CB 0.745 42.756 42.059 -0.080 0.000 1.170 123 L HN 0.942 nan 8.230 nan 0.000 0.442 124 T N 1.125 115.800 114.554 0.201 0.000 3.440 124 T HA 0.183 4.537 4.350 0.007 0.000 0.209 124 T C 0.497 175.316 174.700 0.199 0.000 0.906 124 T CA -0.062 62.161 62.100 0.206 0.000 1.757 124 T CB -0.340 68.632 68.868 0.174 0.000 1.568 124 T HN 0.577 nan 8.240 nan 0.000 0.454 125 E N 0.332 120.619 120.200 0.145 0.000 2.277 125 E HA 0.460 4.814 4.350 0.007 0.000 0.274 125 E C -0.727 175.956 176.600 0.138 0.000 1.022 125 E CA -0.506 55.969 56.400 0.125 0.000 0.853 125 E CB 0.990 30.729 29.700 0.065 0.000 1.086 125 E HN 0.413 nan 8.360 nan 0.000 0.397 126 M N 1.555 121.249 119.600 0.157 0.000 2.471 126 M HA 0.123 4.607 4.480 0.007 0.000 0.309 126 M C 1.218 177.601 176.300 0.137 0.000 1.186 126 M CA -0.326 55.097 55.300 0.205 0.000 1.008 126 M CB 1.616 34.447 32.600 0.385 0.000 1.551 126 M HN 0.645 nan 8.290 nan 0.000 0.477 127 S N -1.031 114.783 115.700 0.190 0.000 2.501 127 S HA -0.003 4.471 4.470 0.007 0.000 0.220 127 S C 0.629 175.301 174.600 0.120 0.000 0.997 127 S CA -0.055 58.219 58.200 0.123 0.000 0.919 127 S CB -0.469 62.796 63.200 0.109 0.000 0.778 127 S HN 0.770 nan 8.310 nan 0.000 0.523 128 H N 1.006 120.099 119.070 0.040 0.000 2.546 128 H HA 0.414 4.974 4.556 0.007 0.000 0.365 128 H C -2.325 173.013 175.328 0.017 0.000 1.220 128 H CA -1.850 54.216 56.048 0.030 0.000 1.386 128 H CB -0.445 29.341 29.762 0.040 0.000 1.510 128 H HN -0.083 nan 8.280 nan 0.000 0.591 129 P HA -0.112 nan 4.420 nan 0.000 0.216 129 P C 1.735 178.903 177.300 -0.220 0.000 1.153 129 P CA 2.383 65.417 63.100 -0.109 0.000 0.858 129 P CB -0.389 31.299 31.700 -0.020 0.000 0.789 130 G N -0.107 108.560 108.800 -0.223 0.000 2.479 130 G HA2 -0.238 3.727 3.960 0.007 0.000 0.220 130 G HA3 -0.238 3.727 3.960 0.007 0.000 0.220 130 G C 1.572 176.265 174.900 -0.346 0.000 1.115 130 G CA 0.741 45.731 45.100 -0.183 0.000 0.757 130 G HN 0.345 nan 8.290 nan 0.000 0.560 131 A N 0.781 123.171 122.820 -0.715 0.000 2.070 131 A HA -0.013 4.311 4.320 0.007 0.000 0.220 131 A C 2.086 179.546 177.584 -0.207 0.000 1.159 131 A CA 1.661 53.464 52.037 -0.391 0.000 0.656 131 A CB -0.265 18.518 19.000 -0.361 0.000 0.800 131 A HN 0.497 nan 8.150 nan 0.000 0.453 132 E N -0.700 119.368 120.200 -0.220 0.000 2.274 132 E HA -0.096 4.258 4.350 0.007 0.000 0.194 132 E C 1.886 178.350 176.600 -0.227 0.000 0.996 132 E CA 0.843 57.139 56.400 -0.173 0.000 0.840 132 E CB -0.221 29.389 29.700 -0.150 0.000 0.772 132 E HN 0.690 nan 8.360 nan 0.000 0.491 133 M N -0.634 118.768 119.600 -0.329 0.000 2.099 133 M HA -0.113 4.371 4.480 0.007 0.000 0.262 133 M C 1.120 176.917 176.300 -0.839 0.000 1.067 133 M CA 1.754 56.666 55.300 -0.645 0.000 1.124 133 M CB 0.056 32.155 32.600 -0.835 0.000 1.353 133 M HN 0.131 nan 8.290 nan 0.000 0.410 134 F N -1.981 117.918 119.950 -0.086 0.000 2.570 134 F HA 0.251 4.782 4.527 0.007 0.000 0.290 134 F C 1.781 177.532 175.800 -0.081 0.000 0.910 134 F CA -0.338 57.608 58.000 -0.091 0.000 1.119 134 F CB -0.312 38.606 39.000 -0.136 0.000 0.922 134 F HN -0.126 nan 8.300 nan 0.000 0.703 135 I N 0.534 121.159 120.570 0.092 0.000 2.179 135 I HA -0.305 3.869 4.170 0.007 0.000 0.242 135 I C 2.561 178.712 176.117 0.057 0.000 1.088 135 I CA 1.660 63.002 61.300 0.070 0.000 1.357 135 I CB -0.447 37.603 38.000 0.083 0.000 1.051 135 I HN 0.255 nan 8.210 nan 0.000 0.409 136 Q N 1.030 120.835 119.800 0.009 0.000 2.077 136 Q HA -0.216 4.128 4.340 0.007 0.000 0.206 136 Q C 2.200 178.206 176.000 0.009 0.000 0.989 136 Q CA 2.105 57.907 55.803 -0.003 0.000 0.853 136 Q CB -0.360 28.353 28.738 -0.041 0.000 0.907 136 Q HN 0.583 nan 8.270 nan 0.000 0.418 137 G N -0.611 108.195 108.800 0.010 0.000 2.470 137 G HA2 -0.121 3.843 3.960 0.007 0.000 0.220 137 G HA3 -0.121 3.843 3.960 0.007 0.000 0.220 137 G C 1.130 176.053 174.900 0.038 0.000 1.121 137 G CA 0.741 45.852 45.100 0.018 0.000 0.766 137 G HN 0.467 nan 8.290 nan 0.000 0.553 138 A N 0.008 122.864 122.820 0.059 0.000 2.288 138 A HA 0.703 5.027 4.320 0.007 0.000 0.216 138 A C 2.474 180.107 177.584 0.082 0.000 1.199 138 A CA 1.204 53.285 52.037 0.075 0.000 0.891 138 A CB -0.118 18.942 19.000 0.100 0.000 0.923 138 A HN 0.493 nan 8.150 nan 0.000 0.500 139 A N 1.083 123.947 122.820 0.074 0.000 1.892 139 A HA -0.259 4.065 4.320 0.007 0.000 0.218 139 A C 1.697 179.315 177.584 0.056 0.000 1.188 139 A CA 2.194 54.278 52.037 0.077 0.000 0.631 139 A CB -0.608 18.426 19.000 0.057 0.000 0.822 139 A HN 0.412 nan 8.150 nan 0.000 0.447 140 D N -0.956 119.461 120.400 0.029 0.000 2.117 140 D HA -0.143 4.501 4.640 0.007 0.000 0.197 140 D C 1.915 178.230 176.300 0.025 0.000 0.987 140 D CA 1.505 55.512 54.000 0.011 0.000 0.829 140 D CB -0.359 40.439 40.800 -0.003 0.000 0.961 140 D HN 0.737 nan 8.370 nan 0.000 0.460 141 E N 0.007 120.231 120.200 0.039 0.000 2.106 141 E HA -0.094 4.260 4.350 0.007 0.000 0.192 141 E C 2.228 178.869 176.600 0.068 0.000 0.984 141 E CA 0.360 56.788 56.400 0.047 0.000 0.806 141 E CB 0.005 29.735 29.700 0.049 0.000 0.750 141 E HN 0.238 nan 8.360 nan 0.000 0.458 142 I N 0.814 121.438 120.570 0.090 0.000 2.226 142 I HA -0.255 3.919 4.170 0.007 0.000 0.245 142 I C 2.528 178.725 176.117 0.133 0.000 1.100 142 I CA 0.980 62.352 61.300 0.121 0.000 1.374 142 I CB -0.292 37.802 38.000 0.157 0.000 1.057 142 I HN 0.165 nan 8.210 nan 0.000 0.413 143 A N 0.683 123.567 122.820 0.107 0.000 1.877 143 A HA -0.240 4.084 4.320 0.007 0.000 0.216 143 A C 2.421 180.047 177.584 0.070 0.000 1.186 143 A CA 1.698 53.788 52.037 0.088 0.000 0.620 143 A CB -0.622 18.363 19.000 -0.025 0.000 0.822 143 A HN 0.318 nan 8.150 nan 0.000 0.443 144 R N -0.895 119.630 120.500 0.041 0.000 2.096 144 R HA -0.117 4.227 4.340 0.007 0.000 0.235 144 R C 2.253 178.592 176.300 0.064 0.000 1.127 144 R CA 1.712 57.832 56.100 0.034 0.000 0.968 144 R CB -0.315 29.999 30.300 0.022 0.000 0.861 144 R HN 0.649 nan 8.270 nan 0.000 0.440 145 M N -0.368 119.279 119.600 0.078 0.000 2.117 145 M HA -0.090 4.395 4.480 0.007 0.000 0.262 145 M C 1.939 178.300 176.300 0.101 0.000 1.065 145 M CA 2.230 57.577 55.300 0.079 0.000 1.114 145 M CB -0.359 32.288 32.600 0.078 0.000 1.361 145 M HN 0.298 nan 8.290 nan 0.000 0.408 146 G N -0.130 108.766 108.800 0.160 0.000 2.446 146 G HA2 -0.186 3.778 3.960 0.007 0.000 0.217 146 G HA3 -0.186 3.778 3.960 0.007 0.000 0.217 146 G C 1.327 176.355 174.900 0.213 0.000 1.168 146 G CA 1.146 46.371 45.100 0.209 0.000 0.771 146 G HN 0.413 nan 8.290 nan 0.000 0.551 147 V N 1.250 121.293 119.914 0.214 0.000 2.343 147 V HA -0.187 3.938 4.120 0.007 0.000 0.247 147 V C 2.447 178.595 176.094 0.090 0.000 1.051 147 V CA 2.329 64.720 62.300 0.152 0.000 1.036 147 V CB -0.499 31.367 31.823 0.071 0.000 0.654 147 V HN 0.457 nan 8.190 nan 0.000 0.451 148 D N -0.104 120.338 120.400 0.070 0.000 2.178 148 D HA -0.136 4.508 4.640 0.007 0.000 0.201 148 D C 1.839 178.164 176.300 0.042 0.000 0.980 148 D CA 1.120 55.148 54.000 0.047 0.000 0.842 148 D CB -0.131 40.694 40.800 0.041 0.000 0.948 148 D HN 0.419 nan 8.370 nan 0.000 0.472 149 L N -1.213 120.039 121.223 0.048 0.000 2.554 149 L HA 0.233 4.577 4.340 0.007 0.000 0.226 149 L C 1.658 178.541 176.870 0.022 0.000 1.137 149 L CA 0.539 55.397 54.840 0.031 0.000 0.863 149 L CB -0.057 42.019 42.059 0.028 0.000 0.985 149 L HN 0.326 nan 8.230 nan 0.000 0.451 150 G N -0.132 108.689 108.800 0.035 0.000 2.141 150 G HA2 -0.236 3.728 3.960 0.007 0.000 0.231 150 G HA3 -0.236 3.728 3.960 0.007 0.000 0.231 150 G C 0.249 175.150 174.900 0.002 0.000 0.984 150 G CA -0.062 45.051 45.100 0.023 0.000 0.660 150 G HN 0.066 nan 8.290 nan 0.000 0.525 151 V N 0.509 120.419 119.914 -0.007 0.000 2.673 151 V HA 0.212 4.336 4.120 0.007 0.000 0.303 151 V C 1.466 177.498 176.094 -0.104 0.000 1.046 151 V CA 1.427 63.642 62.300 -0.143 0.000 1.126 151 V CB 1.344 32.988 31.823 -0.297 0.000 0.934 151 V HN 0.447 nan 8.190 nan 0.000 0.487 152 K N 2.344 122.629 120.400 -0.191 0.000 2.391 152 K HA 0.247 4.571 4.320 0.007 0.000 0.197 152 K C 0.071 176.608 176.600 -0.105 0.000 1.087 152 K CA -0.023 56.234 56.287 -0.050 0.000 1.012 152 K CB 0.433 32.894 32.500 -0.065 0.000 0.925 152 K HN 0.600 nan 8.250 nan 0.000 0.547 153 N N 0.600 119.008 118.700 -0.487 0.000 2.321 153 N HA 0.308 5.052 4.740 0.007 0.000 0.299 153 N C -1.232 173.881 175.510 -0.662 0.000 1.048 153 N CA -0.303 52.384 53.050 -0.605 0.000 0.836 153 N CB 1.425 39.011 38.487 -1.502 0.000 1.269 153 N HN -0.073 nan 8.380 nan 0.000 0.486 154 Y N -0.611 119.669 120.300 -0.033 0.000 2.609 154 Y HA 0.557 5.111 4.550 0.007 0.000 0.342 154 Y C -0.225 175.788 175.900 0.188 0.000 1.058 154 Y CA -1.037 57.118 58.100 0.091 0.000 1.055 154 Y CB 1.856 40.340 38.460 0.040 0.000 1.292 154 Y HN 0.067 nan 8.280 nan 0.000 0.476 155 V N 1.270 121.372 119.914 0.313 0.000 2.531 155 V HA 0.869 4.993 4.120 0.007 0.000 0.301 155 V C -0.159 176.028 176.094 0.156 0.000 1.034 155 V CA -0.585 61.836 62.300 0.202 0.000 0.865 155 V CB 1.412 33.321 31.823 0.143 0.000 0.995 155 V HN 0.928 nan 8.190 nan 0.000 0.424 156 G N 4.233 113.099 108.800 0.110 0.000 2.574 156 G HA2 0.782 4.746 3.960 0.007 0.000 0.299 156 G HA3 0.782 4.746 3.960 0.007 0.000 0.299 156 G C -3.220 171.720 174.900 0.067 0.000 1.298 156 G CA -1.668 43.481 45.100 0.082 0.000 0.952 156 G HN 0.487 nan 8.290 nan 0.000 0.477 157 P HA 0.132 nan 4.420 nan 0.000 0.282 157 P C 0.660 177.989 177.300 0.048 0.000 1.262 157 P CA 0.015 63.148 63.100 0.054 0.000 0.773 157 P CB 2.031 33.759 31.700 0.047 0.000 0.879 158 S N 2.915 118.645 115.700 0.050 0.000 2.428 158 S HA -0.088 4.386 4.470 0.007 0.000 0.230 158 S C 1.636 176.263 174.600 0.045 0.000 1.014 158 S CA 1.742 59.974 58.200 0.052 0.000 0.957 158 S CB -0.950 62.273 63.200 0.039 0.000 0.784 158 S HN 0.609 nan 8.310 nan 0.000 0.499 159 T N -0.377 114.199 114.554 0.037 0.000 3.035 159 T HA 0.135 4.489 4.350 0.007 0.000 0.268 159 T C 0.825 175.537 174.700 0.019 0.000 1.109 159 T CA 0.320 62.436 62.100 0.027 0.000 1.119 159 T CB -0.267 68.617 68.868 0.026 0.000 0.900 159 T HN 0.323 nan 8.240 nan 0.000 0.503 160 R N 1.160 121.670 120.500 0.018 0.000 2.547 160 R HA 0.280 4.624 4.340 0.007 0.000 0.280 160 R C -2.502 173.798 176.300 -0.000 0.000 1.630 160 R CA -1.847 54.255 56.100 0.002 0.000 1.470 160 R CB 1.359 31.651 30.300 -0.015 0.000 1.178 160 R HN 0.150 nan 8.270 nan 0.000 0.591 161 P HA -0.295 nan 4.420 nan 0.000 0.216 161 P C 1.359 178.607 177.300 -0.086 0.000 1.154 161 P CA 1.367 64.508 63.100 0.067 0.000 0.865 161 P CB 0.298 32.083 31.700 0.141 0.000 0.789 162 E N -0.160 119.994 120.200 -0.077 0.000 2.077 162 E HA -0.213 4.141 4.350 0.007 0.000 0.193 162 E C 1.823 178.317 176.600 -0.177 0.000 0.989 162 E CA 1.307 57.627 56.400 -0.132 0.000 0.800 162 E CB -0.792 28.865 29.700 -0.072 0.000 0.746 162 E HN 0.181 nan 8.360 nan 0.000 0.452 163 R N 0.377 120.803 120.500 -0.123 0.000 2.090 163 R HA 0.033 4.378 4.340 0.007 0.000 0.228 163 R C 2.530 178.743 176.300 -0.145 0.000 1.110 163 R CA 0.664 56.698 56.100 -0.109 0.000 0.973 163 R CB -1.043 29.222 30.300 -0.059 0.000 0.869 163 R HN 0.250 nan 8.270 nan 0.000 0.440 164 L N 0.945 122.076 121.223 -0.154 0.000 2.083 164 L HA -0.085 4.259 4.340 0.007 0.000 0.209 164 L C 2.398 179.050 176.870 -0.363 0.000 1.083 164 L CA 1.727 56.477 54.840 -0.151 0.000 0.752 164 L CB -0.717 41.330 42.059 -0.020 0.000 0.899 164 L HN 0.091 nan 8.230 nan 0.000 0.433 165 S N -0.864 114.388 115.700 -0.747 0.000 2.368 165 S HA -0.244 4.230 4.470 0.007 0.000 0.225 165 S C 2.278 176.602 174.600 -0.460 0.000 1.030 165 S CA 1.363 58.904 58.200 -1.098 0.000 0.999 165 S CB -0.326 62.113 63.200 -1.269 0.000 0.844 165 S HN 0.483 nan 8.310 nan 0.000 0.459 166 R N 0.912 121.227 120.500 -0.308 0.000 2.096 166 R HA 0.052 4.397 4.340 0.007 0.000 0.235 166 R C 2.164 178.372 176.300 -0.153 0.000 1.127 166 R CA 1.521 57.511 56.100 -0.183 0.000 0.968 166 R CB -1.213 29.007 30.300 -0.133 0.000 0.861 166 R HN 0.487 nan 8.270 nan 0.000 0.440 167 L N 0.622 121.753 121.223 -0.154 0.000 2.046 167 L HA -0.079 4.265 4.340 0.007 0.000 0.208 167 L C 2.258 179.031 176.870 -0.162 0.000 1.077 167 L CA 2.074 56.831 54.840 -0.138 0.000 0.747 167 L CB -0.731 41.269 42.059 -0.099 0.000 0.896 167 L HN 0.156 nan 8.230 nan 0.000 0.432 168 R N 0.329 120.746 120.500 -0.138 0.000 2.091 168 R HA -0.165 4.179 4.340 0.007 0.000 0.238 168 R C 2.056 178.304 176.300 -0.088 0.000 1.136 168 R CA 2.053 58.100 56.100 -0.088 0.000 0.959 168 R CB -0.622 29.680 30.300 0.002 0.000 0.856 168 R HN 0.622 nan 8.270 nan 0.000 0.437 169 E N -0.063 120.080 120.200 -0.095 0.000 2.051 169 E HA -0.176 4.178 4.350 0.007 0.000 0.192 169 E C 2.112 178.663 176.600 -0.081 0.000 0.991 169 E CA 1.692 58.049 56.400 -0.071 0.000 0.799 169 E CB -0.254 29.403 29.700 -0.072 0.000 0.748 169 E HN 0.379 nan 8.360 nan 0.000 0.449 170 I N 1.647 122.153 120.570 -0.107 0.000 2.179 170 I HA -0.253 3.921 4.170 0.007 0.000 0.242 170 I C 2.675 178.705 176.117 -0.146 0.000 1.088 170 I CA 1.172 62.405 61.300 -0.111 0.000 1.357 170 I CB -0.426 37.505 38.000 -0.116 0.000 1.051 170 I HN 0.198 nan 8.210 nan 0.000 0.409 171 I N -1.034 119.392 120.570 -0.239 0.000 2.928 171 I HA 0.292 4.466 4.170 0.007 0.000 0.266 171 I C 1.047 177.085 176.117 -0.132 0.000 1.234 171 I CA 0.461 61.577 61.300 -0.307 0.000 1.483 171 I CB -0.842 36.740 38.000 -0.697 0.000 1.097 171 I HN 0.259 nan 8.210 nan 0.000 0.455 172 G N 1.670 110.419 108.800 -0.085 0.000 2.730 172 G HA2 -0.196 3.768 3.960 0.007 0.000 0.686 172 G HA3 -0.196 3.768 3.960 0.007 0.000 0.686 172 G C 0.021 174.918 174.900 -0.004 0.000 1.343 172 G CA -0.072 45.011 45.100 -0.029 0.000 0.826 172 G HN 0.272 nan 8.290 nan 0.000 0.582 173 Q N -0.117 119.693 119.800 0.017 0.000 2.291 173 Q HA -0.027 4.317 4.340 0.007 0.000 0.205 173 Q C 1.881 177.914 176.000 0.054 0.000 0.970 173 Q CA 1.783 57.608 55.803 0.036 0.000 0.876 173 Q CB -0.029 28.730 28.738 0.035 0.000 0.935 173 Q HN 0.723 nan 8.270 nan 0.000 0.455 174 D N 0.442 120.873 120.400 0.052 0.000 2.234 174 D HA 0.002 4.646 4.640 0.007 0.000 0.205 174 D C 0.325 176.686 176.300 0.102 0.000 0.962 174 D CA 0.272 54.312 54.000 0.067 0.000 0.855 174 D CB 0.235 41.064 40.800 0.048 0.000 0.951 174 D HN 0.001 nan 8.370 nan 0.000 0.500 175 S N 0.341 116.107 115.700 0.109 0.000 2.584 175 S HA 0.135 4.609 4.470 0.007 0.000 0.270 175 S C -0.124 174.620 174.600 0.239 0.000 1.346 175 S CA -0.477 57.832 58.200 0.182 0.000 1.018 175 S CB 0.700 64.011 63.200 0.185 0.000 0.899 175 S HN 0.050 nan 8.310 nan 0.000 0.542 176 F N 2.426 122.429 119.950 0.088 0.000 2.408 176 F HA 0.617 5.147 4.527 0.006 0.000 0.344 176 F C -0.638 175.255 175.800 0.155 0.000 1.112 176 F CA -1.137 56.910 58.000 0.078 0.000 1.096 176 F CB 0.817 39.816 39.000 -0.002 0.000 1.129 176 F HN 0.322 nan 8.300 nan 0.000 0.486 177 L N 8.583 129.619 121.223 -0.311 0.000 2.406 177 L HA 0.612 4.956 4.340 0.007 0.000 0.272 177 L C -1.147 175.561 176.870 -0.269 0.000 0.980 177 L CA -0.649 54.111 54.840 -0.133 0.000 0.831 177 L CB 1.387 43.430 42.059 -0.027 0.000 1.253 177 L HN 0.560 nan 8.230 nan 0.000 0.406 178 I N 1.039 121.570 120.570 -0.066 0.000 2.648 178 I HA 0.846 5.020 4.170 0.007 0.000 0.304 178 I C -0.623 175.500 176.117 0.010 0.000 1.009 178 I CA -0.541 60.722 61.300 -0.063 0.000 1.114 178 I CB 2.152 40.149 38.000 -0.006 0.000 1.293 178 I HN 0.632 nan 8.210 nan 0.000 0.449 179 S N 5.660 121.360 115.700 0.000 0.000 2.677 179 S HA 0.663 5.138 4.470 0.007 0.000 0.283 179 S C -2.906 171.706 174.600 0.020 0.000 1.159 179 S CA -1.059 57.156 58.200 0.025 0.000 1.001 179 S CB 1.966 65.187 63.200 0.036 0.000 1.032 179 S HN 0.670 nan 8.310 nan 0.000 0.487 180 P HA 0.636 nan 4.420 nan 0.000 0.287 180 P C 0.509 177.830 177.300 0.035 0.000 1.279 180 P CA -0.063 63.052 63.100 0.026 0.000 0.867 180 P CB 1.572 33.289 31.700 0.028 0.000 1.127 181 G N -0.269 108.547 108.800 0.027 0.000 2.296 181 G HA2 -0.031 3.933 3.960 0.007 0.000 0.188 181 G HA3 -0.031 3.933 3.960 0.007 0.000 0.188 181 G C 0.205 175.114 174.900 0.016 0.000 1.000 181 G CA 0.107 45.225 45.100 0.030 0.000 0.672 181 G HN 0.805 nan 8.290 nan 0.000 0.483 182 A N 0.197 123.022 122.820 0.008 0.000 2.354 182 A HA 0.841 5.165 4.320 0.007 0.000 0.269 182 A C 1.636 179.210 177.584 -0.017 0.000 1.109 182 A CA 1.817 53.853 52.037 -0.002 0.000 0.800 182 A CB 0.445 19.442 19.000 -0.004 0.000 1.045 182 A HN 2.372 nan 8.150 nan 0.000 0.489 183 G N 1.121 109.908 108.800 -0.021 0.000 3.076 183 G HA2 0.055 4.019 3.960 0.007 0.000 0.256 183 G HA3 0.055 4.019 3.960 0.007 0.000 0.256 183 G C 1.485 176.364 174.900 -0.034 0.000 1.589 183 G CA 1.231 46.310 45.100 -0.035 0.000 1.044 183 G HN 1.982 nan 8.290 nan 0.000 0.563 184 A N -0.152 122.639 122.820 -0.048 0.000 1.917 184 A HA -0.039 4.285 4.320 0.007 0.000 0.219 184 A C 2.196 179.769 177.584 -0.018 0.000 1.182 184 A CA 2.610 54.620 52.037 -0.044 0.000 0.633 184 A CB -0.549 18.411 19.000 -0.066 0.000 0.819 184 A HN 0.764 nan 8.150 nan 0.000 0.448 185 Q N -2.096 117.700 119.800 -0.006 0.000 2.403 185 Q HA 0.283 4.627 4.340 0.007 0.000 0.203 185 Q C 1.194 177.200 176.000 0.009 0.000 0.932 185 Q CA 0.406 56.216 55.803 0.011 0.000 0.945 185 Q CB 0.232 28.986 28.738 0.027 0.000 1.045 185 Q HN 0.899 nan 8.270 nan 0.000 0.511 186 G N 0.065 108.866 108.800 0.001 0.000 2.213 186 G HA2 -0.214 3.750 3.960 0.007 0.000 0.226 186 G HA3 -0.214 3.750 3.960 0.007 0.000 0.226 186 G C 0.427 175.329 174.900 0.003 0.000 0.992 186 G CA -0.444 44.656 45.100 0.001 0.000 0.632 186 G HN 0.523 nan 8.290 nan 0.000 0.511 187 G N -0.135 108.670 108.800 0.007 0.000 2.606 187 G HA2 0.459 4.423 3.960 0.007 0.000 0.252 187 G HA3 0.459 4.423 3.960 0.007 0.000 0.252 187 G C -0.599 174.304 174.900 0.004 0.000 1.206 187 G CA 0.600 45.707 45.100 0.012 0.000 0.861 187 G HN 0.427 nan 8.290 nan 0.000 0.561 188 D N 0.553 120.957 120.400 0.007 0.000 2.303 188 D HA 0.425 5.069 4.640 0.007 0.000 0.236 188 D C -1.477 174.818 176.300 -0.007 0.000 1.068 188 D CA -1.865 52.132 54.000 -0.004 0.000 0.830 188 D CB 2.246 43.043 40.800 -0.004 0.000 1.109 188 D HN -0.016 nan 8.370 nan 0.000 0.496 189 P HA -0.076 nan 4.420 nan 0.000 0.215 189 P C 1.330 178.612 177.300 -0.030 0.000 1.157 189 P CA 1.282 64.370 63.100 -0.020 0.000 0.874 189 P CB 0.162 31.847 31.700 -0.026 0.000 0.790 190 G N -0.043 108.736 108.800 -0.036 0.000 2.459 190 G HA2 -0.282 3.682 3.960 0.007 0.000 0.217 190 G HA3 -0.282 3.682 3.960 0.007 0.000 0.217 190 G C 1.499 176.354 174.900 -0.074 0.000 1.183 190 G CA 0.837 45.906 45.100 -0.051 0.000 0.776 190 G HN 0.276 nan 8.290 nan 0.000 0.552 191 E N -0.301 119.865 120.200 -0.057 0.000 2.118 191 E HA -0.108 4.246 4.350 0.007 0.000 0.195 191 E C 2.800 179.355 176.600 -0.076 0.000 0.992 191 E CA 1.419 57.778 56.400 -0.068 0.000 0.804 191 E CB -0.180 29.519 29.700 -0.002 0.000 0.741 191 E HN 0.357 nan 8.360 nan 0.000 0.458 192 T N 1.395 115.940 114.554 -0.015 0.000 2.746 192 T HA -0.114 4.240 4.350 0.007 0.000 0.267 192 T C 1.720 176.405 174.700 -0.026 0.000 1.039 192 T CA 0.789 62.907 62.100 0.029 0.000 1.142 192 T CB -0.103 68.781 68.868 0.027 0.000 0.866 192 T HN 0.125 nan 8.240 nan 0.000 0.444 193 L N 0.594 121.770 121.223 -0.077 0.000 2.622 193 L HA 0.095 4.439 4.340 0.007 0.000 0.233 193 L C 2.458 179.217 176.870 -0.185 0.000 1.156 193 L CA 0.483 55.266 54.840 -0.094 0.000 0.866 193 L CB -0.365 41.654 42.059 -0.067 0.000 0.980 193 L HN 0.176 nan 8.230 nan 0.000 0.448 194 R N -0.828 119.448 120.500 -0.373 0.000 2.193 194 R HA -0.025 4.319 4.340 0.007 0.000 0.213 194 R C 1.301 177.172 176.300 -0.716 0.000 1.055 194 R CA 1.132 56.845 56.100 -0.645 0.000 0.995 194 R CB 0.093 29.761 30.300 -1.054 0.000 0.893 194 R HN 0.277 nan 8.270 nan 0.000 0.459 195 F N -0.876 119.061 119.950 -0.022 0.000 2.640 195 F HA 0.378 4.910 4.527 0.007 0.000 0.285 195 F C 0.894 176.669 175.800 -0.042 0.000 1.031 195 F CA -0.708 57.275 58.000 -0.029 0.000 1.240 195 F CB -0.211 38.772 39.000 -0.028 0.000 1.011 195 F HN -0.187 nan 8.300 nan 0.000 0.656 196 A N 0.553 123.433 122.820 0.100 0.000 2.293 196 A HA 0.312 4.636 4.320 0.007 0.000 0.302 196 A C 0.839 178.385 177.584 -0.063 0.000 1.119 196 A CA -0.317 51.723 52.037 0.004 0.000 0.823 196 A CB 0.251 19.252 19.000 0.001 0.000 1.097 196 A HN 0.225 nan 8.150 nan 0.000 0.491 197 D N 0.322 120.622 120.400 -0.167 0.000 2.194 197 D HA 0.181 4.825 4.640 0.007 0.000 0.204 197 D C 0.661 176.896 176.300 -0.108 0.000 0.964 197 D CA 1.854 55.756 54.000 -0.163 0.000 0.846 197 D CB 0.266 40.831 40.800 -0.392 0.000 0.962 197 D HN 0.669 nan 8.370 nan 0.000 0.490 198 A N -0.065 122.661 122.820 -0.157 0.000 2.549 198 A HA 0.663 4.987 4.320 0.007 0.000 0.297 198 A C -1.289 176.271 177.584 -0.041 0.000 1.061 198 A CA -0.487 51.520 52.037 -0.050 0.000 0.690 198 A CB 1.953 20.961 19.000 0.013 0.000 1.287 198 A HN 0.046 nan 8.150 nan 0.000 0.402 199 A N 1.471 124.284 122.820 -0.012 0.000 2.324 199 A HA 0.763 5.087 4.320 0.007 0.000 0.330 199 A C -0.453 177.130 177.584 -0.001 0.000 1.165 199 A CA -0.419 51.613 52.037 -0.007 0.000 0.813 199 A CB 0.301 19.297 19.000 -0.007 0.000 1.197 199 A HN 0.747 nan 8.150 nan 0.000 0.484 200 I N 1.458 122.027 120.570 -0.001 0.000 2.385 200 I HA 0.535 4.709 4.170 0.007 0.000 0.294 200 I C 0.491 176.609 176.117 0.002 0.000 0.988 200 I CA -0.048 61.253 61.300 0.001 0.000 1.265 200 I CB 1.819 39.816 38.000 -0.005 0.000 1.388 200 I HN 0.696 nan 8.210 nan 0.000 0.480 201 A N 4.260 127.084 122.820 0.007 0.000 2.375 201 A HA 0.739 5.064 4.320 0.007 0.000 0.295 201 A C 0.048 177.638 177.584 0.009 0.000 1.066 201 A CA -0.267 51.765 52.037 -0.008 0.000 0.722 201 A CB 1.311 20.299 19.000 -0.020 0.000 1.206 201 A HN 0.849 nan 8.150 nan 0.000 0.435 202 G N 0.798 109.581 108.800 -0.027 0.000 2.529 202 G HA2 0.171 4.135 3.960 0.007 0.000 0.220 202 G HA3 0.171 4.135 3.960 0.007 0.000 0.220 202 G C 1.096 175.680 174.900 -0.528 0.000 1.976 202 G CA 0.048 45.139 45.100 -0.016 0.000 0.789 202 G HN 0.659 nan 8.290 nan 0.000 0.695 203 R N 1.041 121.079 120.500 -0.770 0.000 2.117 203 R HA -0.125 4.219 4.340 0.007 0.000 0.243 203 R C 2.924 178.929 176.300 -0.492 0.000 1.143 203 R CA 1.878 57.410 56.100 -0.946 0.000 0.968 203 R CB -0.404 29.615 30.300 -0.468 0.000 0.863 203 R HN 0.476 nan 8.270 nan 0.000 0.444 204 S N -0.072 115.461 115.700 -0.279 0.000 2.465 204 S HA -0.121 4.353 4.470 0.007 0.000 0.241 204 S C 1.765 176.281 174.600 -0.141 0.000 1.000 204 S CA 1.056 59.157 58.200 -0.164 0.000 0.964 204 S CB -0.240 62.895 63.200 -0.108 0.000 0.763 204 S HN 0.288 nan 8.310 nan 0.000 0.512 205 I N -0.169 120.303 120.570 -0.163 0.000 3.132 205 I HA 0.094 4.268 4.170 0.007 0.000 0.255 205 I C 2.239 178.349 176.117 -0.011 0.000 1.118 205 I CA 0.402 61.662 61.300 -0.066 0.000 1.463 205 I CB -0.333 37.663 38.000 -0.007 0.000 1.356 205 I HN 0.360 nan 8.210 nan 0.000 0.463 206 Y N 1.056 121.360 120.300 0.006 0.000 2.571 206 Y HA 0.143 4.696 4.550 0.005 0.000 0.294 206 Y C 1.639 177.548 175.900 0.014 0.000 1.141 206 Y CA 0.741 58.849 58.100 0.013 0.000 1.308 206 Y CB -0.847 37.627 38.460 0.024 0.000 1.002 206 Y HN 0.074 nan 8.280 nan 0.000 0.551 207 L N 0.369 121.580 121.223 -0.021 0.000 2.640 207 L HA 0.468 4.812 4.340 0.007 0.000 0.230 207 L C 1.260 178.134 176.870 0.006 0.000 1.123 207 L CA -0.157 54.700 54.840 0.028 0.000 0.900 207 L CB -0.199 41.821 42.059 -0.066 0.000 1.146 207 L HN 0.265 nan 8.230 nan 0.000 0.484 208 A N -0.003 122.810 122.820 -0.011 0.000 2.386 208 A HA 0.059 4.383 4.320 0.007 0.000 0.248 208 A C 0.731 178.322 177.584 0.013 0.000 1.082 208 A CA -0.286 51.745 52.037 -0.010 0.000 0.789 208 A CB 0.297 19.283 19.000 -0.023 0.000 1.025 208 A HN 0.138 nan 8.150 nan 0.000 0.490 209 D N 0.169 120.574 120.400 0.008 0.000 2.178 209 D HA -0.089 4.555 4.640 0.007 0.000 0.201 209 D C 0.179 176.490 176.300 0.017 0.000 0.980 209 D CA 1.558 55.567 54.000 0.014 0.000 0.842 209 D CB 0.113 40.919 40.800 0.009 0.000 0.948 209 D HN 0.503 nan 8.370 nan 0.000 0.472 210 N N -0.554 118.153 118.700 0.011 0.000 2.716 210 N HA 0.145 4.890 4.740 0.007 0.000 0.253 210 N C -2.259 173.258 175.510 0.012 0.000 1.170 210 N CA -1.782 51.277 53.050 0.015 0.000 0.807 210 N CB 1.791 40.284 38.487 0.011 0.000 1.183 210 N HN -0.272 nan 8.380 nan 0.000 0.524 211 P HA -0.123 nan 4.420 nan 0.000 0.216 211 P C 1.010 178.320 177.300 0.017 0.000 1.150 211 P CA 1.432 64.547 63.100 0.025 0.000 0.843 211 P CB 0.385 32.116 31.700 0.051 0.000 0.787 212 A N -0.165 122.684 122.820 0.047 0.000 1.902 212 A HA -0.124 4.200 4.320 0.007 0.000 0.217 212 A C 2.324 179.889 177.584 -0.032 0.000 1.181 212 A CA 2.136 54.231 52.037 0.097 0.000 0.623 212 A CB -1.595 17.510 19.000 0.175 0.000 0.818 212 A HN 0.202 nan 8.150 nan 0.000 0.443 213 A N -0.262 122.543 122.820 -0.026 0.000 1.930 213 A HA 0.202 4.526 4.320 0.007 0.000 0.217 213 A C 2.479 179.995 177.584 -0.115 0.000 1.175 213 A CA 1.955 53.951 52.037 -0.069 0.000 0.627 213 A CB -0.925 18.058 19.000 -0.029 0.000 0.815 213 A HN 1.009 nan 8.150 nan 0.000 0.443 214 A N -0.029 122.739 122.820 -0.087 0.000 1.877 214 A HA 0.168 4.492 4.320 0.007 0.000 0.216 214 A C 2.517 180.020 177.584 -0.135 0.000 1.186 214 A CA 2.074 54.056 52.037 -0.091 0.000 0.620 214 A CB -1.047 17.916 19.000 -0.062 0.000 0.822 214 A HN 1.027 nan 8.150 nan 0.000 0.443 215 A N -0.121 122.601 122.820 -0.164 0.000 1.902 215 A HA 0.150 4.474 4.320 0.007 0.000 0.217 215 A C 2.514 179.859 177.584 -0.398 0.000 1.181 215 A CA 2.164 54.070 52.037 -0.218 0.000 0.623 215 A CB -1.056 17.849 19.000 -0.157 0.000 0.818 215 A HN 1.084 nan 8.150 nan 0.000 0.443 216 A N -0.510 121.932 122.820 -0.630 0.000 1.933 216 A HA 0.111 4.435 4.320 0.007 0.000 0.218 216 A C 2.398 179.807 177.584 -0.291 0.000 1.175 216 A CA 1.952 53.592 52.037 -0.661 0.000 0.628 216 A CB -1.356 17.288 19.000 -0.593 0.000 0.814 216 A HN 0.730 nan 8.150 nan 0.000 0.444 217 G N 0.016 108.693 108.800 -0.205 0.000 2.418 217 G HA2 -0.178 3.786 3.960 0.007 0.000 0.217 217 G HA3 -0.178 3.786 3.960 0.007 0.000 0.217 217 G C 1.524 176.362 174.900 -0.104 0.000 1.158 217 G CA 1.103 46.130 45.100 -0.122 0.000 0.771 217 G HN 0.481 nan 8.290 nan 0.000 0.545 218 I N 0.558 121.061 120.570 -0.112 0.000 2.226 218 I HA -0.136 4.038 4.170 0.007 0.000 0.245 218 I C 2.642 178.715 176.117 -0.073 0.000 1.100 218 I CA 0.862 62.113 61.300 -0.082 0.000 1.374 218 I CB -0.187 37.768 38.000 -0.075 0.000 1.057 218 I HN 0.150 nan 8.210 nan 0.000 0.413 219 I N 0.448 120.960 120.570 -0.096 0.000 2.315 219 I HA -0.259 3.915 4.170 0.007 0.000 0.248 219 I C 2.580 178.669 176.117 -0.048 0.000 1.117 219 I CA 1.167 62.430 61.300 -0.062 0.000 1.404 219 I CB -0.343 37.618 38.000 -0.065 0.000 1.071 219 I HN 0.224 nan 8.210 nan 0.000 0.419 220 E N 1.496 121.657 120.200 -0.065 0.000 2.110 220 E HA -0.215 4.139 4.350 0.007 0.000 0.193 220 E C 2.145 178.724 176.600 -0.034 0.000 0.988 220 E CA 1.850 58.224 56.400 -0.043 0.000 0.804 220 E CB -0.194 29.476 29.700 -0.050 0.000 0.745 220 E HN 0.481 nan 8.360 nan 0.000 0.458 221 S N -0.090 115.586 115.700 -0.040 0.000 2.555 221 S HA -0.082 4.392 4.470 0.007 0.000 0.230 221 S C 1.557 176.138 174.600 -0.031 0.000 0.978 221 S CA 0.751 58.930 58.200 -0.034 0.000 0.934 221 S CB -0.647 62.531 63.200 -0.037 0.000 0.766 221 S HN 0.530 nan 8.310 nan 0.000 0.533 222 I N -4.175 116.377 120.570 -0.029 0.000 3.813 222 I HA 0.498 4.672 4.170 0.007 0.000 0.323 222 I C 1.366 177.473 176.117 -0.017 0.000 1.536 222 I CA -0.620 60.664 61.300 -0.026 0.000 1.083 222 I CB 0.376 38.360 38.000 -0.026 0.000 1.265 222 I HN -0.111 nan 8.210 nan 0.000 0.507 223 K N 2.215 122.607 120.400 -0.013 0.000 2.063 223 K HA -0.185 4.139 4.320 0.007 0.000 0.208 223 K C 0.962 177.560 176.600 -0.003 0.000 1.048 223 K CA 1.973 58.258 56.287 -0.004 0.000 0.928 223 K CB -0.145 32.354 32.500 -0.002 0.000 0.713 223 K HN 0.447 nan 8.250 nan 0.000 0.442 224 D N 0.465 120.859 120.400 -0.010 0.000 2.350 224 D HA -0.032 4.612 4.640 0.007 0.000 0.216 224 D C 0.872 177.164 176.300 -0.013 0.000 0.968 224 D CA 0.437 54.431 54.000 -0.010 0.000 0.894 224 D CB 0.095 40.886 40.800 -0.015 0.000 0.909 224 D HN 0.184 nan 8.370 nan 0.000 0.520 225 L N 0.000 121.214 121.223 -0.015 0.000 2.949 225 L HA 0.000 4.344 4.340 0.007 0.000 0.249 225 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 225 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502