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 2ic7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKSEKEKMLA GHLYNPADLE LVKERERARR LVRLYNETLE TEYDKRTGLL DATA SEQUENCE KELFGSTGER LFIEPNFRCD YGYNIHVGEN FFMNFDGVIL DVCEVRIGDH DATA SEQUENCE CFIGPGVHIY TATHPLDPHE RNSGLEYGKP VVIGHNVWIG GRAVINPGVT DATA SEQUENCE IGDNAVIASG AVVTKDVPAN AVVGGNPAKV IKWLK 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 K N 2.738 123.132 120.400 -0.010 0.000 2.401 2 K HA 0.529 4.846 4.320 -0.004 0.000 0.278 2 K C 1.016 177.622 176.600 0.011 0.000 1.018 2 K CA 0.536 56.822 56.287 -0.001 0.000 0.981 2 K CB 0.935 33.432 32.500 -0.004 0.000 0.933 2 K HN 1.146 nan 8.250 nan 0.000 0.477 3 S N 1.886 117.594 115.700 0.013 0.000 2.596 3 S HA 0.038 4.505 4.470 -0.004 0.000 0.260 3 S C 1.005 175.630 174.600 0.041 0.000 1.336 3 S CA -0.600 57.614 58.200 0.024 0.000 0.993 3 S CB 0.868 64.076 63.200 0.014 0.000 0.923 3 S HN 0.495 nan 8.310 nan 0.000 0.567 4 E N 1.006 121.246 120.200 0.066 0.000 2.110 4 E HA -0.142 4.206 4.350 -0.004 0.000 0.193 4 E C 1.851 178.476 176.600 0.042 0.000 0.988 4 E CA 1.239 57.710 56.400 0.118 0.000 0.804 4 E CB -0.418 29.389 29.700 0.178 0.000 0.745 4 E HN 0.830 nan 8.360 nan 0.000 0.458 5 K N 1.212 121.611 120.400 -0.003 0.000 2.026 5 K HA -0.179 4.138 4.320 -0.004 0.000 0.208 5 K C 1.916 178.457 176.600 -0.098 0.000 1.048 5 K CA 1.538 57.773 56.287 -0.087 0.000 0.929 5 K CB 0.043 32.512 32.500 -0.051 0.000 0.713 5 K HN 0.054 nan 8.250 nan 0.000 0.439 6 E N 0.471 120.647 120.200 -0.039 0.000 2.077 6 E HA -0.188 4.159 4.350 -0.004 0.000 0.193 6 E C 2.058 178.663 176.600 0.008 0.000 0.989 6 E CA 1.362 57.751 56.400 -0.020 0.000 0.800 6 E CB 0.049 29.749 29.700 -0.000 0.000 0.746 6 E HN 0.293 nan 8.360 nan 0.000 0.452 7 K N 0.554 120.977 120.400 0.039 0.000 2.032 7 K HA -0.165 4.153 4.320 -0.004 0.000 0.209 7 K C 2.269 178.897 176.600 0.046 0.000 1.048 7 K CA 1.413 57.775 56.287 0.124 0.000 0.927 7 K CB -0.219 32.379 32.500 0.164 0.000 0.712 7 K HN 0.145 nan 8.250 nan 0.000 0.441 8 M N 1.166 120.653 119.600 -0.188 0.000 2.082 8 M HA -0.230 4.248 4.480 -0.004 0.000 0.258 8 M C 1.935 178.058 176.300 -0.295 0.000 1.071 8 M CA 1.768 56.721 55.300 -0.578 0.000 1.103 8 M CB -0.167 31.746 32.600 -1.145 0.000 1.307 8 M HN 0.105 nan 8.290 nan 0.000 0.409 9 L N -0.011 121.082 121.223 -0.218 0.000 2.191 9 L HA -0.123 4.215 4.340 -0.004 0.000 0.212 9 L C 2.442 179.262 176.870 -0.083 0.000 1.103 9 L CA 0.915 55.676 54.840 -0.132 0.000 0.769 9 L CB -0.856 41.151 42.059 -0.086 0.000 0.908 9 L HN 0.443 nan 8.230 nan 0.000 0.438 10 A N -0.506 122.278 122.820 -0.060 0.000 2.251 10 A HA 0.331 4.648 4.320 -0.004 0.000 0.209 10 A C 1.744 179.187 177.584 -0.236 0.000 1.187 10 A CA 0.676 52.665 52.037 -0.080 0.000 0.823 10 A CB -0.287 18.753 19.000 0.066 0.000 0.846 10 A HN 0.497 nan 8.150 nan 0.000 0.486 11 G N -1.089 107.625 108.800 -0.142 0.000 2.143 11 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.249 11 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.249 11 G C 0.084 174.910 174.900 -0.124 0.000 0.981 11 G CA 0.309 45.354 45.100 -0.091 0.000 0.665 11 G HN 0.649 nan 8.290 nan 0.000 0.528 12 H N -0.639 118.485 119.070 0.090 0.000 2.499 12 H HA 0.502 5.056 4.556 -0.003 0.000 0.352 12 H C 1.248 176.680 175.328 0.173 0.000 1.237 12 H CA -0.549 55.541 56.048 0.071 0.000 1.343 12 H CB 0.747 30.536 29.762 0.044 0.000 1.578 12 H HN 0.160 nan 8.280 nan 0.000 0.577 13 L N 2.397 123.766 121.223 0.243 0.000 2.490 13 L HA -0.014 4.324 4.340 -0.004 0.000 0.274 13 L C -0.244 176.787 176.870 0.269 0.000 1.201 13 L CA 0.372 55.339 54.840 0.211 0.000 0.869 13 L CB -0.315 41.791 42.059 0.079 0.000 1.123 13 L HN 0.551 nan 8.230 nan 0.000 0.484 14 Y N 1.538 121.893 120.300 0.092 0.000 2.615 14 Y HA 0.493 5.041 4.550 -0.004 0.000 0.341 14 Y C -0.916 175.019 175.900 0.059 0.000 1.089 14 Y CA -1.663 56.477 58.100 0.067 0.000 1.049 14 Y CB 1.211 39.709 38.460 0.064 0.000 1.296 14 Y HN 0.409 nan 8.280 nan 0.000 0.470 15 N N 2.523 121.223 118.700 0.000 0.000 2.457 15 N HA 0.399 5.137 4.740 -0.004 0.000 0.250 15 N C -2.346 173.200 175.510 0.061 0.000 0.982 15 N CA -2.760 50.248 53.050 -0.071 0.000 0.941 15 N CB 1.604 40.103 38.487 0.021 0.000 1.120 15 N HN 0.477 nan 8.380 nan 0.000 0.505 16 P HA 0.029 nan 4.420 nan 0.000 0.230 16 P C 0.526 177.914 177.300 0.146 0.000 1.158 16 P CA 0.533 63.748 63.100 0.193 0.000 0.769 16 P CB 0.261 32.018 31.700 0.094 0.000 0.807 17 A N -0.413 122.454 122.820 0.079 0.000 2.206 17 A HA -0.038 4.280 4.320 -0.004 0.000 0.211 17 A C 0.813 178.445 177.584 0.080 0.000 1.158 17 A CA 0.011 52.088 52.037 0.066 0.000 0.761 17 A CB -1.409 17.613 19.000 0.037 0.000 0.801 17 A HN 0.157 nan 8.150 nan 0.000 0.473 18 D N -0.374 120.091 120.400 0.109 0.000 2.583 18 D HA 0.051 4.689 4.640 -0.004 0.000 0.232 18 D C 1.149 177.508 176.300 0.097 0.000 1.128 18 D CA 0.194 54.257 54.000 0.105 0.000 0.859 18 D CB 0.335 41.217 40.800 0.137 0.000 1.169 18 D HN 0.249 nan 8.370 nan 0.000 0.481 19 L N 2.774 124.040 121.223 0.073 0.000 2.046 19 L HA -0.138 4.200 4.340 -0.004 0.000 0.208 19 L C 2.318 179.233 176.870 0.076 0.000 1.077 19 L CA 1.318 56.197 54.840 0.064 0.000 0.747 19 L CB -0.492 41.595 42.059 0.047 0.000 0.896 19 L HN 0.683 nan 8.230 nan 0.000 0.432 20 E N 0.619 120.866 120.200 0.078 0.000 2.051 20 E HA -0.230 4.118 4.350 -0.004 0.000 0.192 20 E C 2.363 179.045 176.600 0.136 0.000 0.991 20 E CA 1.152 57.604 56.400 0.085 0.000 0.799 20 E CB -0.034 29.705 29.700 0.065 0.000 0.748 20 E HN 0.441 nan 8.360 nan 0.000 0.449 21 L N 0.254 121.577 121.223 0.167 0.000 2.083 21 L HA -0.169 4.169 4.340 -0.004 0.000 0.209 21 L C 2.545 179.562 176.870 0.244 0.000 1.083 21 L CA 0.614 55.621 54.840 0.279 0.000 0.752 21 L CB -0.336 41.905 42.059 0.304 0.000 0.899 21 L HN 0.111 nan 8.230 nan 0.000 0.433 22 V N 0.261 120.264 119.914 0.149 0.000 2.295 22 V HA -0.329 3.789 4.120 -0.004 0.000 0.246 22 V C 2.624 178.760 176.094 0.070 0.000 1.049 22 V CA 2.017 64.369 62.300 0.087 0.000 1.024 22 V CB -0.582 31.279 31.823 0.063 0.000 0.648 22 V HN 0.478 nan 8.190 nan 0.000 0.447 23 K N 0.113 120.563 120.400 0.084 0.000 2.063 23 K HA -0.243 4.075 4.320 -0.004 0.000 0.208 23 K C 2.070 178.724 176.600 0.090 0.000 1.048 23 K CA 2.051 58.381 56.287 0.072 0.000 0.928 23 K CB -0.149 32.391 32.500 0.068 0.000 0.713 23 K HN 0.596 nan 8.250 nan 0.000 0.442 24 E N 0.117 120.410 120.200 0.155 0.000 2.072 24 E HA -0.148 4.199 4.350 -0.004 0.000 0.191 24 E C 2.245 178.903 176.600 0.097 0.000 0.985 24 E CA 0.893 57.431 56.400 0.230 0.000 0.801 24 E CB 0.009 29.991 29.700 0.471 0.000 0.750 24 E HN 0.311 nan 8.360 nan 0.000 0.452 25 R N 0.974 121.445 120.500 -0.049 0.000 2.096 25 R HA -0.147 4.191 4.340 -0.004 0.000 0.235 25 R C 2.177 178.411 176.300 -0.110 0.000 1.127 25 R CA 1.228 57.180 56.100 -0.247 0.000 0.968 25 R CB -0.223 29.895 30.300 -0.303 0.000 0.861 25 R HN 0.258 nan 8.270 nan 0.000 0.440 26 E N 0.334 120.511 120.200 -0.038 0.000 2.077 26 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 26 E C 2.112 178.710 176.600 -0.003 0.000 0.989 26 E CA 0.922 57.312 56.400 -0.017 0.000 0.800 26 E CB -0.105 29.597 29.700 0.003 0.000 0.746 26 E HN 0.233 nan 8.360 nan 0.000 0.452 27 R N 0.805 121.317 120.500 0.020 0.000 2.073 27 R HA -0.163 4.175 4.340 -0.004 0.000 0.234 27 R C 2.262 178.578 176.300 0.027 0.000 1.134 27 R CA 1.429 57.551 56.100 0.037 0.000 0.952 27 R CB -0.246 30.098 30.300 0.073 0.000 0.850 27 R HN 0.158 nan 8.270 nan 0.000 0.433 28 A N 1.055 123.880 122.820 0.008 0.000 1.877 28 A HA -0.172 4.146 4.320 -0.004 0.000 0.216 28 A C 2.226 179.802 177.584 -0.013 0.000 1.186 28 A CA 1.601 53.633 52.037 -0.008 0.000 0.620 28 A CB -0.439 18.513 19.000 -0.081 0.000 0.822 28 A HN 0.368 nan 8.150 nan 0.000 0.443 29 R N -1.115 119.363 120.500 -0.036 0.000 2.115 29 R HA -0.035 4.303 4.340 -0.004 0.000 0.230 29 R C 2.468 178.770 176.300 0.004 0.000 1.111 29 R CA 1.333 57.418 56.100 -0.025 0.000 0.976 29 R CB -0.259 30.016 30.300 -0.042 0.000 0.870 29 R HN 0.581 nan 8.270 nan 0.000 0.445 30 R N 0.713 121.217 120.500 0.008 0.000 2.073 30 R HA -0.104 4.234 4.340 -0.004 0.000 0.234 30 R C 2.017 178.335 176.300 0.029 0.000 1.134 30 R CA 1.417 57.527 56.100 0.017 0.000 0.952 30 R CB -0.248 30.061 30.300 0.017 0.000 0.850 30 R HN 0.190 nan 8.270 nan 0.000 0.433 31 L N 0.133 121.375 121.223 0.032 0.000 2.083 31 L HA -0.152 4.186 4.340 -0.004 0.000 0.209 31 L C 2.430 179.343 176.870 0.073 0.000 1.083 31 L CA 0.797 55.660 54.840 0.039 0.000 0.752 31 L CB -0.281 41.789 42.059 0.019 0.000 0.899 31 L HN 0.085 nan 8.230 nan 0.000 0.433 32 V N -0.067 119.893 119.914 0.076 0.000 2.343 32 V HA -0.303 3.815 4.120 -0.004 0.000 0.247 32 V C 2.684 178.863 176.094 0.141 0.000 1.051 32 V CA 1.945 64.324 62.300 0.131 0.000 1.036 32 V CB -0.640 31.243 31.823 0.099 0.000 0.654 32 V HN 0.463 nan 8.190 nan 0.000 0.451 33 R N 0.010 120.558 120.500 0.079 0.000 2.083 33 R HA -0.157 4.181 4.340 -0.004 0.000 0.237 33 R C 2.297 178.632 176.300 0.059 0.000 1.137 33 R CA 1.802 57.938 56.100 0.059 0.000 0.951 33 R CB -0.363 29.956 30.300 0.032 0.000 0.851 33 R HN 0.447 nan 8.270 nan 0.000 0.434 34 L N -0.422 120.836 121.223 0.058 0.000 2.042 34 L HA -0.228 4.109 4.340 -0.004 0.000 0.210 34 L C 2.452 179.344 176.870 0.037 0.000 1.076 34 L CA 1.573 56.435 54.840 0.038 0.000 0.749 34 L CB -0.721 41.360 42.059 0.036 0.000 0.893 34 L HN 0.292 nan 8.230 nan 0.000 0.432 35 Y N 1.436 121.722 120.300 -0.023 0.000 2.114 35 Y HA -0.268 4.280 4.550 -0.004 0.000 0.284 35 Y C 2.528 178.415 175.900 -0.021 0.000 1.143 35 Y CA 1.846 59.922 58.100 -0.039 0.000 1.135 35 Y CB -0.196 38.232 38.460 -0.053 0.000 0.980 35 Y HN 0.207 nan 8.280 nan 0.000 0.499 36 N N 0.500 119.268 118.700 0.113 0.000 2.443 36 N HA -0.140 4.598 4.740 -0.004 0.000 0.184 36 N C 1.317 176.807 175.510 -0.034 0.000 1.037 36 N CA 1.431 54.515 53.050 0.058 0.000 0.896 36 N CB -0.224 38.337 38.487 0.124 0.000 0.959 36 N HN 0.598 nan 8.380 nan 0.000 0.442 37 E N -0.190 119.980 120.200 -0.050 0.000 2.442 37 E HA -0.003 4.344 4.350 -0.004 0.000 0.195 37 E C 0.133 176.675 176.600 -0.096 0.000 1.030 37 E CA 0.027 56.394 56.400 -0.055 0.000 0.869 37 E CB 0.228 29.910 29.700 -0.030 0.000 0.857 37 E HN 0.351 nan 8.360 nan 0.000 0.505 38 T N -0.449 114.001 114.554 -0.173 0.000 2.932 38 T HA 0.163 4.510 4.350 -0.004 0.000 0.312 38 T C 0.519 175.117 174.700 -0.170 0.000 1.071 38 T CA -0.307 61.676 62.100 -0.196 0.000 1.128 38 T CB 0.767 69.447 68.868 -0.313 0.000 0.984 38 T HN -0.059 nan 8.240 nan 0.000 0.549 39 L N 2.741 123.881 121.223 -0.139 0.000 2.453 39 L HA 0.225 4.563 4.340 -0.004 0.000 0.261 39 L C 2.214 178.989 176.870 -0.158 0.000 1.179 39 L CA -0.872 53.898 54.840 -0.116 0.000 0.813 39 L CB 0.416 42.420 42.059 -0.093 0.000 1.110 39 L HN 0.838 nan 8.230 nan 0.000 0.466 40 E N 0.178 120.311 120.200 -0.111 0.000 2.331 40 E HA -0.189 4.159 4.350 -0.004 0.000 0.199 40 E C 1.181 177.568 176.600 -0.355 0.000 1.008 40 E CA 1.665 58.000 56.400 -0.108 0.000 0.843 40 E CB -0.510 29.198 29.700 0.012 0.000 0.761 40 E HN 0.847 nan 8.360 nan 0.000 0.507 41 T N -1.858 112.477 114.554 -0.365 0.000 3.069 41 T HA 0.146 4.493 4.350 -0.004 0.000 0.252 41 T C 0.813 175.188 174.700 -0.543 0.000 1.053 41 T CA -0.291 61.505 62.100 -0.506 0.000 0.964 41 T CB -0.005 68.763 68.868 -0.165 0.000 1.005 41 T HN 0.081 nan 8.240 nan 0.000 0.532 42 E N 1.222 121.176 120.200 -0.409 0.000 2.392 42 E HA 0.179 4.526 4.350 -0.004 0.000 0.307 42 E C -0.068 176.454 176.600 -0.131 0.000 1.505 42 E CA -0.369 55.906 56.400 -0.209 0.000 1.716 42 E CB -0.151 29.461 29.700 -0.146 0.000 1.450 42 E HN 0.536 nan 8.360 nan 0.000 0.484 43 Y N 0.731 121.076 120.300 0.074 0.000 2.128 43 Y HA -0.251 4.296 4.550 -0.004 0.000 0.284 43 Y C 1.953 177.910 175.900 0.095 0.000 1.154 43 Y CA 1.137 59.313 58.100 0.126 0.000 1.149 43 Y CB -0.135 38.388 38.460 0.105 0.000 0.976 43 Y HN 0.242 nan 8.280 nan 0.000 0.505 44 D N -0.005 120.522 120.400 0.213 0.000 2.117 44 D HA -0.164 4.474 4.640 -0.004 0.000 0.197 44 D C 2.071 178.420 176.300 0.082 0.000 0.987 44 D CA 1.288 55.364 54.000 0.127 0.000 0.829 44 D CB -0.294 40.560 40.800 0.091 0.000 0.961 44 D HN 0.296 nan 8.370 nan 0.000 0.460 45 K N 0.743 121.173 120.400 0.050 0.000 2.057 45 K HA -0.109 4.209 4.320 -0.004 0.000 0.207 45 K C 2.176 178.794 176.600 0.031 0.000 1.049 45 K CA 0.893 57.191 56.287 0.018 0.000 0.931 45 K CB 0.182 32.670 32.500 -0.021 0.000 0.714 45 K HN -0.022 nan 8.250 nan 0.000 0.440 46 R N -0.235 120.286 120.500 0.035 0.000 2.080 46 R HA -0.107 4.231 4.340 -0.004 0.000 0.236 46 R C 2.389 178.797 176.300 0.181 0.000 1.137 46 R CA 2.095 58.261 56.100 0.110 0.000 0.943 46 R CB -0.686 29.652 30.300 0.062 0.000 0.846 46 R HN 0.260 nan 8.270 nan 0.000 0.431 47 T N -0.006 114.635 114.554 0.145 0.000 2.665 47 T HA -0.176 4.172 4.350 -0.004 0.000 0.268 47 T C 1.887 176.600 174.700 0.023 0.000 1.035 47 T CA 1.623 63.776 62.100 0.088 0.000 1.151 47 T CB -0.647 68.284 68.868 0.105 0.000 0.862 47 T HN 0.575 nan 8.240 nan 0.000 0.438 48 G N 0.996 109.815 108.800 0.032 0.000 2.418 48 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.217 48 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.217 48 G C 1.537 176.425 174.900 -0.021 0.000 1.158 48 G CA 0.481 45.585 45.100 0.007 0.000 0.771 48 G HN 0.432 nan 8.290 nan 0.000 0.545 49 L N -0.116 121.106 121.223 -0.000 0.000 2.017 49 L HA -0.013 4.325 4.340 -0.004 0.000 0.208 49 L C 2.955 179.723 176.870 -0.171 0.000 1.073 49 L CA 0.673 55.502 54.840 -0.019 0.000 0.745 49 L CB -0.349 41.773 42.059 0.105 0.000 0.894 49 L HN 0.193 nan 8.230 nan 0.000 0.432 50 L N -0.499 120.556 121.223 -0.279 0.000 2.046 50 L HA -0.240 4.098 4.340 -0.004 0.000 0.208 50 L C 2.603 179.154 176.870 -0.531 0.000 1.077 50 L CA 1.435 55.869 54.840 -0.675 0.000 0.747 50 L CB -0.534 41.088 42.059 -0.728 0.000 0.896 50 L HN 0.224 nan 8.230 nan 0.000 0.432 51 K N -0.131 120.127 120.400 -0.236 0.000 2.147 51 K HA -0.239 4.078 4.320 -0.004 0.000 0.205 51 K C 2.003 178.557 176.600 -0.077 0.000 1.049 51 K CA 1.460 57.681 56.287 -0.110 0.000 0.936 51 K CB -0.085 32.390 32.500 -0.041 0.000 0.722 51 K HN 0.345 nan 8.250 nan 0.000 0.446 52 E N 0.968 121.115 120.200 -0.089 0.000 2.046 52 E HA -0.179 4.168 4.350 -0.004 0.000 0.190 52 E C 2.020 178.598 176.600 -0.036 0.000 0.982 52 E CA 0.603 56.978 56.400 -0.043 0.000 0.800 52 E CB 0.061 29.743 29.700 -0.031 0.000 0.756 52 E HN 0.115 nan 8.360 nan 0.000 0.449 53 L N 0.439 121.590 121.223 -0.120 0.000 2.027 53 L HA 0.023 4.361 4.340 -0.004 0.000 0.206 53 L C 0.375 177.309 176.870 0.108 0.000 1.074 53 L CA 1.209 56.009 54.840 -0.066 0.000 0.745 53 L CB -0.369 41.556 42.059 -0.222 0.000 0.898 53 L HN -0.009 nan 8.230 nan 0.000 0.433 54 F N -0.240 119.644 119.950 -0.110 0.000 2.403 54 F HA 0.339 4.864 4.527 -0.003 0.000 0.320 54 F C 1.811 177.515 175.800 -0.160 0.000 1.176 54 F CA -0.782 57.118 58.000 -0.167 0.000 1.206 54 F CB -0.278 38.583 39.000 -0.232 0.000 1.235 54 F HN -0.003 nan 8.300 nan 0.000 0.565 55 G N 0.164 108.884 108.800 -0.134 0.000 2.402 55 G HA2 0.088 4.046 3.960 -0.004 0.000 0.216 55 G HA3 0.088 4.046 3.960 -0.004 0.000 0.216 55 G C -0.064 174.798 174.900 -0.062 0.000 1.162 55 G CA 1.023 45.968 45.100 -0.258 0.000 0.777 55 G HN 0.696 nan 8.290 nan 0.000 0.539 56 S N -1.700 113.970 115.700 -0.050 0.000 2.547 56 S HA 0.647 5.115 4.470 -0.004 0.000 0.270 56 S C -0.737 173.908 174.600 0.076 0.000 1.150 56 S CA 0.152 58.428 58.200 0.126 0.000 0.850 56 S CB 2.030 65.401 63.200 0.285 0.000 1.118 56 S HN 0.852 nan 8.310 nan 0.000 0.461 57 T N -1.172 113.423 114.554 0.069 0.000 2.778 57 T HA 0.880 5.228 4.350 -0.004 0.000 0.293 57 T C 0.473 175.198 174.700 0.042 0.000 1.144 57 T CA -0.324 61.806 62.100 0.049 0.000 1.010 57 T CB 1.004 69.911 68.868 0.064 0.000 1.325 57 T HN 1.317 nan 8.240 nan 0.000 0.515 58 G N -0.553 108.269 108.800 0.037 0.000 2.641 58 G HA2 0.452 4.410 3.960 -0.004 0.000 0.239 58 G HA3 0.452 4.410 3.960 -0.004 0.000 0.239 58 G C 0.447 175.365 174.900 0.030 0.000 1.402 58 G CA -0.464 44.652 45.100 0.027 0.000 1.046 58 G HN 0.856 nan 8.290 nan 0.000 0.565 59 E N -0.352 119.860 120.200 0.020 0.000 2.051 59 E HA -0.039 4.309 4.350 -0.004 0.000 0.192 59 E C 0.608 177.229 176.600 0.036 0.000 0.991 59 E CA 0.888 57.302 56.400 0.023 0.000 0.799 59 E CB 0.092 29.800 29.700 0.013 0.000 0.748 59 E HN 0.185 nan 8.360 nan 0.000 0.449 60 R N 0.134 120.659 120.500 0.042 0.000 2.686 60 R HA 0.580 4.918 4.340 -0.004 0.000 0.286 60 R C -0.856 175.513 176.300 0.115 0.000 0.969 60 R CA -0.485 55.655 56.100 0.066 0.000 0.898 60 R CB 1.767 32.091 30.300 0.039 0.000 1.183 60 R HN 0.008 nan 8.270 nan 0.000 0.456 61 L N -0.816 120.507 121.223 0.168 0.000 2.582 61 L HA 0.721 5.058 4.340 -0.004 0.000 0.257 61 L C -1.716 175.348 176.870 0.323 0.000 0.974 61 L CA -0.986 54.010 54.840 0.259 0.000 0.851 61 L CB 2.147 44.370 42.059 0.273 0.000 1.424 61 L HN 0.607 nan 8.230 nan 0.000 0.412 62 F N 2.846 122.896 119.950 0.165 0.000 2.588 62 F HA 0.790 5.315 4.527 -0.004 0.000 0.314 62 F C -1.655 174.167 175.800 0.037 0.000 1.134 62 F CA -0.444 57.656 58.000 0.167 0.000 0.961 62 F CB 1.774 40.924 39.000 0.249 0.000 1.239 62 F HN 0.442 nan 8.300 nan 0.000 0.448 63 I N 5.259 125.422 120.570 -0.678 0.000 2.499 63 I HA 0.288 4.456 4.170 -0.004 0.000 0.288 63 I C -0.757 174.981 176.117 -0.631 0.000 1.048 63 I CA -0.907 60.040 61.300 -0.589 0.000 1.062 63 I CB 1.899 39.614 38.000 -0.475 0.000 1.238 63 I HN 0.427 nan 8.210 nan 0.000 0.426 64 E N 6.961 126.891 120.200 -0.451 0.000 2.290 64 E HA 0.251 4.598 4.350 -0.004 0.000 0.277 64 E C -2.313 174.341 176.600 0.091 0.000 1.035 64 E CA -1.609 54.680 56.400 -0.185 0.000 0.873 64 E CB 0.763 30.265 29.700 -0.330 0.000 1.029 64 E HN 0.200 nan 8.360 nan 0.000 0.419 65 P HA -0.010 nan 4.420 nan 0.000 0.268 65 P C -0.237 177.243 177.300 0.300 0.000 1.208 65 P CA -0.003 63.247 63.100 0.249 0.000 0.777 65 P CB 0.571 32.351 31.700 0.132 0.000 0.875 66 N N 1.129 119.975 118.700 0.242 0.000 2.513 66 N HA 0.332 5.070 4.740 -0.004 0.000 0.274 66 N C -0.737 174.935 175.510 0.271 0.000 1.189 66 N CA 0.031 53.212 53.050 0.217 0.000 0.975 66 N CB 0.160 38.727 38.487 0.134 0.000 1.157 66 N HN 0.333 nan 8.380 nan 0.000 0.465 67 F N 0.960 120.971 119.950 0.102 0.000 2.561 67 F HA 0.544 5.069 4.527 -0.004 0.000 0.321 67 F C -0.602 175.205 175.800 0.013 0.000 1.065 67 F CA -0.787 57.235 58.000 0.036 0.000 0.934 67 F CB 1.226 40.207 39.000 -0.032 0.000 1.215 67 F HN 0.180 nan 8.300 nan 0.000 0.471 68 R N 3.763 123.699 120.500 -0.940 0.000 2.621 68 R HA 0.627 4.965 4.340 -0.004 0.000 0.284 68 R C -1.385 174.382 176.300 -0.889 0.000 0.998 68 R CA -0.566 55.143 56.100 -0.652 0.000 0.895 68 R CB 0.906 30.979 30.300 -0.378 0.000 1.195 68 R HN 0.946 nan 8.270 nan 0.000 0.450 69 C N -1.290 117.742 119.300 -0.448 0.000 3.285 69 C HA 0.569 5.027 4.460 -0.004 0.000 0.320 69 C C 0.613 175.478 174.990 -0.208 0.000 1.411 69 C CA -0.711 58.138 59.018 -0.282 0.000 1.429 69 C CB 1.876 29.577 27.740 -0.064 0.000 1.812 69 C HN 0.737 nan 8.230 nan 0.000 0.454 70 D N -0.776 119.504 120.400 -0.200 0.000 2.197 70 D HA 0.116 4.754 4.640 -0.004 0.000 0.212 70 D C 1.114 177.034 176.300 -0.632 0.000 0.963 70 D CA 1.753 55.540 54.000 -0.356 0.000 0.864 70 D CB 0.016 40.668 40.800 -0.245 0.000 1.009 70 D HN 0.782 nan 8.370 nan 0.000 0.479 71 Y N -1.106 119.062 120.300 -0.219 0.000 2.585 71 Y HA 0.286 4.834 4.550 -0.004 0.000 0.272 71 Y C 1.925 177.644 175.900 -0.302 0.000 1.119 71 Y CA 0.487 58.364 58.100 -0.371 0.000 1.255 71 Y CB 0.839 38.800 38.460 -0.832 0.000 1.284 71 Y HN 0.082 nan 8.280 nan 0.000 0.499 72 G N 0.781 109.539 108.800 -0.070 0.000 3.329 72 G HA2 -0.481 3.477 3.960 -0.004 0.000 0.220 72 G HA3 -0.481 3.477 3.960 -0.004 0.000 0.220 72 G C 1.138 176.052 174.900 0.024 0.000 1.358 72 G CA 0.790 45.942 45.100 0.088 0.000 0.856 72 G HN 0.484 nan 8.290 nan 0.000 0.551 73 Y N 1.373 121.718 120.300 0.076 0.000 2.497 73 Y HA 0.282 4.831 4.550 -0.003 0.000 0.292 73 Y C 1.950 177.768 175.900 -0.137 0.000 1.137 73 Y CA 1.143 59.229 58.100 -0.023 0.000 1.285 73 Y CB -0.547 37.922 38.460 0.016 0.000 0.991 73 Y HN 0.277 nan 8.280 nan 0.000 0.556 74 N N 0.831 119.403 118.700 -0.213 0.000 2.398 74 N HA 0.129 4.867 4.740 -0.004 0.000 0.188 74 N C -0.353 175.030 175.510 -0.211 0.000 1.122 74 N CA 0.289 53.267 53.050 -0.120 0.000 0.866 74 N CB 0.118 38.508 38.487 -0.162 0.000 0.970 74 N HN 0.390 nan 8.380 nan 0.000 0.462 75 I N 1.285 121.612 120.570 -0.405 0.000 2.315 75 I HA 0.119 4.287 4.170 -0.004 0.000 0.291 75 I C -0.250 175.434 176.117 -0.720 0.000 1.006 75 I CA -0.340 60.621 61.300 -0.566 0.000 1.265 75 I CB 0.737 38.211 38.000 -0.878 0.000 1.387 75 I HN -0.059 nan 8.210 nan 0.000 0.475 76 H N 6.186 125.060 119.070 -0.326 0.000 2.800 76 H HA 0.431 4.984 4.556 -0.004 0.000 0.322 76 H C -0.758 174.393 175.328 -0.295 0.000 0.979 76 H CA -0.502 55.410 56.048 -0.227 0.000 1.277 76 H CB 2.013 31.700 29.762 -0.126 0.000 1.484 76 H HN 0.404 nan 8.280 nan 0.000 0.512 77 V N 0.991 120.762 119.914 -0.238 0.000 2.815 77 V HA 0.879 4.997 4.120 -0.004 0.000 0.314 77 V C 0.585 176.627 176.094 -0.087 0.000 1.064 77 V CA -0.737 61.380 62.300 -0.305 0.000 0.952 77 V CB 1.732 33.073 31.823 -0.803 0.000 1.020 77 V HN 0.715 nan 8.190 nan 0.000 0.439 78 G N 1.306 110.102 108.800 -0.007 0.000 2.525 78 G HA2 0.443 4.401 3.960 -0.004 0.000 0.287 78 G HA3 0.443 4.401 3.960 -0.004 0.000 0.287 78 G C -0.210 174.715 174.900 0.041 0.000 1.350 78 G CA -0.677 44.452 45.100 0.048 0.000 1.039 78 G HN 0.834 nan 8.290 nan 0.000 0.513 79 E N 0.940 121.128 120.200 -0.019 0.000 2.442 79 E HA -0.026 4.321 4.350 -0.004 0.000 0.262 79 E C 0.059 176.583 176.600 -0.127 0.000 1.004 79 E CA 0.120 56.468 56.400 -0.085 0.000 0.928 79 E CB 0.206 29.802 29.700 -0.175 0.000 0.937 79 E HN 0.469 nan 8.360 nan 0.000 0.446 80 N N 1.188 119.851 118.700 -0.062 0.000 2.727 80 N HA -0.255 4.483 4.740 -0.004 0.000 0.251 80 N C -0.612 174.888 175.510 -0.017 0.000 1.040 80 N CA 0.536 53.550 53.050 -0.060 0.000 0.712 80 N CB -1.629 36.765 38.487 -0.154 0.000 0.912 80 N HN 0.376 nan 8.380 nan 0.000 0.545 81 F N 0.973 120.894 119.950 -0.048 0.000 2.443 81 F HA 0.514 5.038 4.527 -0.005 0.000 0.353 81 F C -0.007 175.837 175.800 0.074 0.000 1.101 81 F CA -0.546 57.441 58.000 -0.021 0.000 1.226 81 F CB 0.463 39.461 39.000 -0.003 0.000 1.140 81 F HN 0.110 nan 8.300 nan 0.000 0.557 82 F N 8.526 127.917 119.950 -0.932 0.000 2.547 82 F HA 0.560 5.084 4.527 -0.004 0.000 0.316 82 F C -1.478 173.848 175.800 -0.790 0.000 1.121 82 F CA -0.943 56.682 58.000 -0.626 0.000 0.911 82 F CB 1.431 40.241 39.000 -0.317 0.000 1.179 82 F HN 0.506 nan 8.300 nan 0.000 0.443 83 M N 6.367 125.115 119.600 -1.419 0.000 2.204 83 M HA 0.342 4.820 4.480 -0.004 0.000 0.293 83 M C -1.274 174.367 176.300 -1.097 0.000 0.994 83 M CA -0.563 54.149 55.300 -0.980 0.000 0.925 83 M CB 1.109 33.477 32.600 -0.386 0.000 1.577 83 M HN 0.694 nan 8.290 nan 0.000 0.439 84 N N 2.111 120.341 118.700 -0.782 0.000 2.322 84 N HA 0.349 5.087 4.740 -0.004 0.000 0.270 84 N C -0.944 174.454 175.510 -0.187 0.000 1.286 84 N CA 0.014 52.782 53.050 -0.469 0.000 0.948 84 N CB 0.456 38.919 38.487 -0.039 0.000 1.164 84 N HN 0.472 nan 8.380 nan 0.000 0.551 85 F N 0.897 120.893 119.950 0.077 0.000 2.629 85 F HA -0.031 4.493 4.527 -0.005 0.000 0.369 85 F C 1.181 177.039 175.800 0.096 0.000 1.125 85 F CA 0.494 58.550 58.000 0.093 0.000 1.330 85 F CB -0.075 38.990 39.000 0.108 0.000 1.071 85 F HN 0.415 nan 8.300 nan 0.000 0.595 86 D N -0.019 120.565 120.400 0.307 0.000 2.835 86 D HA -0.128 4.510 4.640 -0.004 0.000 0.230 86 D C 0.299 176.704 176.300 0.175 0.000 1.130 86 D CA 0.978 55.107 54.000 0.215 0.000 0.738 86 D CB -1.432 39.487 40.800 0.197 0.000 1.090 86 D HN 0.829 nan 8.370 nan 0.000 0.433 87 G N -0.836 108.065 108.800 0.167 0.000 2.507 87 G HA2 0.556 4.514 3.960 -0.004 0.000 0.271 87 G HA3 0.556 4.514 3.960 -0.004 0.000 0.271 87 G C -0.101 174.706 174.900 -0.154 0.000 1.189 87 G CA -0.377 44.787 45.100 0.107 0.000 0.859 87 G HN 0.177 nan 8.290 nan 0.000 0.542 88 V N 1.895 121.632 119.914 -0.295 0.000 2.623 88 V HA 0.403 4.521 4.120 -0.004 0.000 0.304 88 V C -0.448 175.430 176.094 -0.360 0.000 1.054 88 V CA -0.464 61.525 62.300 -0.519 0.000 0.882 88 V CB 1.713 33.058 31.823 -0.797 0.000 1.002 88 V HN 0.643 nan 8.190 nan 0.000 0.424 89 I N 5.701 126.060 120.570 -0.351 0.000 2.448 89 I HA 0.397 4.565 4.170 -0.004 0.000 0.281 89 I C -0.556 175.492 176.117 -0.114 0.000 1.027 89 I CA -0.391 60.818 61.300 -0.152 0.000 1.111 89 I CB 1.700 39.667 38.000 -0.054 0.000 1.236 89 I HN 0.356 nan 8.210 nan 0.000 0.452 90 L N 6.440 127.662 121.223 -0.002 0.000 2.328 90 L HA 0.200 4.538 4.340 -0.004 0.000 0.280 90 L C 0.134 177.012 176.870 0.014 0.000 1.111 90 L CA -0.328 54.515 54.840 0.005 0.000 0.909 90 L CB 0.050 42.139 42.059 0.050 0.000 1.277 90 L HN 0.632 nan 8.230 nan 0.000 0.433 91 D N 2.797 123.193 120.400 -0.007 0.000 3.139 91 D HA 0.019 4.657 4.640 -0.004 0.000 0.268 91 D C 1.115 177.429 176.300 0.023 0.000 1.322 91 D CA -0.384 53.604 54.000 -0.019 0.000 0.940 91 D CB 0.916 41.667 40.800 -0.083 0.000 1.050 91 D HN 0.170 nan 8.370 nan 0.000 0.503 92 V N -0.231 119.712 119.914 0.049 0.000 2.343 92 V HA -0.172 3.946 4.120 -0.004 0.000 0.247 92 V C 1.312 177.310 176.094 -0.160 0.000 1.051 92 V CA 1.133 63.419 62.300 -0.023 0.000 1.036 92 V CB -0.075 31.776 31.823 0.046 0.000 0.654 92 V HN 0.559 nan 8.190 nan 0.000 0.451 93 C N -1.228 118.020 119.300 -0.088 0.000 2.564 93 C HA 0.395 4.853 4.460 -0.004 0.000 0.381 93 C C 0.465 175.424 174.990 -0.050 0.000 1.297 93 C CA -1.201 57.770 59.018 -0.077 0.000 1.846 93 C CB 1.135 28.845 27.740 -0.049 0.000 2.198 93 C HN 0.438 nan 8.230 nan 0.000 0.507 94 E N 0.466 120.654 120.200 -0.021 0.000 2.413 94 E HA 0.250 4.598 4.350 -0.004 0.000 0.263 94 E C -1.128 175.468 176.600 -0.007 0.000 1.015 94 E CA 0.241 56.651 56.400 0.017 0.000 0.916 94 E CB 0.537 30.259 29.700 0.037 0.000 0.947 94 E HN 0.340 nan 8.360 nan 0.000 0.440 95 V N 4.817 124.720 119.914 -0.018 0.000 2.349 95 V HA 0.267 4.385 4.120 -0.004 0.000 0.284 95 V C -0.155 175.908 176.094 -0.052 0.000 1.014 95 V CA -0.571 61.695 62.300 -0.056 0.000 0.826 95 V CB 1.045 32.804 31.823 -0.107 0.000 1.009 95 V HN 0.548 nan 8.190 nan 0.000 0.431 96 R N 5.342 125.819 120.500 -0.038 0.000 2.343 96 R HA 0.721 5.059 4.340 -0.004 0.000 0.320 96 R C -1.130 175.132 176.300 -0.064 0.000 0.956 96 R CA -0.479 55.598 56.100 -0.039 0.000 0.836 96 R CB 2.091 32.361 30.300 -0.049 0.000 1.151 96 R HN 0.582 nan 8.270 nan 0.000 0.450 97 I N 1.452 121.973 120.570 -0.082 0.000 2.509 97 I HA 0.373 4.541 4.170 -0.004 0.000 0.293 97 I C 0.884 176.980 176.117 -0.036 0.000 1.020 97 I CA -0.755 60.514 61.300 -0.051 0.000 1.088 97 I CB 2.206 40.180 38.000 -0.045 0.000 1.267 97 I HN 0.649 nan 8.210 nan 0.000 0.430 98 G N 3.539 112.313 108.800 -0.043 0.000 2.494 98 G HA2 0.214 4.172 3.960 -0.004 0.000 0.270 98 G HA3 0.214 4.172 3.960 -0.004 0.000 0.270 98 G C -0.545 174.467 174.900 0.187 0.000 1.423 98 G CA -0.342 44.727 45.100 -0.051 0.000 1.055 98 G HN 0.515 nan 8.290 nan 0.000 0.536 99 D N -0.474 120.189 120.400 0.439 0.000 2.313 99 D HA 0.263 4.901 4.640 -0.004 0.000 0.247 99 D C 0.239 176.655 176.300 0.194 0.000 1.094 99 D CA 0.030 54.140 54.000 0.184 0.000 0.925 99 D CB 0.356 41.211 40.800 0.090 0.000 1.188 99 D HN 0.481 nan 8.370 nan 0.000 0.430 100 H N -1.572 117.548 119.070 0.083 0.000 2.770 100 H HA -0.194 4.359 4.556 -0.004 0.000 0.309 100 H C 0.000 175.294 175.328 -0.057 0.000 1.206 100 H CA 0.159 56.184 56.048 -0.039 0.000 1.147 100 H CB -1.610 28.191 29.762 0.065 0.000 1.422 100 H HN 0.261 nan 8.280 nan 0.000 0.420 101 C N 1.246 120.578 119.300 0.053 0.000 2.593 101 C HA 0.463 4.921 4.460 -0.004 0.000 0.409 101 C C 0.552 175.448 174.990 -0.157 0.000 1.304 101 C CA -0.270 58.805 59.018 0.095 0.000 2.007 101 C CB -0.914 26.967 27.740 0.236 0.000 2.614 101 C HN 0.326 nan 8.230 nan 0.000 0.585 102 F N 6.386 126.430 119.950 0.157 0.000 2.427 102 F HA 0.593 5.117 4.527 -0.004 0.000 0.348 102 F C 0.371 176.326 175.800 0.258 0.000 1.125 102 F CA -0.453 57.661 58.000 0.191 0.000 0.989 102 F CB 0.856 39.914 39.000 0.095 0.000 1.165 102 F HN 0.310 nan 8.300 nan 0.000 0.442 103 I N 2.868 123.599 120.570 0.269 0.000 2.406 103 I HA 0.460 4.628 4.170 -0.004 0.000 0.290 103 I C 0.691 176.923 176.117 0.192 0.000 0.999 103 I CA -0.685 60.725 61.300 0.183 0.000 1.124 103 I CB 1.591 39.600 38.000 0.015 0.000 1.289 103 I HN 0.683 nan 8.210 nan 0.000 0.441 104 G N 6.446 115.397 108.800 0.251 0.000 2.611 104 G HA2 0.412 4.370 3.960 -0.004 0.000 0.273 104 G HA3 0.412 4.370 3.960 -0.004 0.000 0.273 104 G C -2.642 172.351 174.900 0.155 0.000 1.305 104 G CA -0.896 44.352 45.100 0.246 0.000 1.010 104 G HN 0.332 nan 8.290 nan 0.000 0.509 105 P HA 0.235 nan 4.420 nan 0.000 0.277 105 P C 0.649 178.051 177.300 0.170 0.000 1.240 105 P CA 0.861 64.085 63.100 0.206 0.000 0.798 105 P CB 1.076 32.974 31.700 0.330 0.000 0.979 106 G N 0.470 109.380 108.800 0.182 0.000 2.203 106 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.263 106 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.263 106 G C 0.032 175.032 174.900 0.168 0.000 1.012 106 G CA -0.029 45.171 45.100 0.167 0.000 0.749 106 G HN 0.508 nan 8.290 nan 0.000 0.512 107 V N 1.190 121.203 119.914 0.165 0.000 2.555 107 V HA 0.311 4.429 4.120 -0.004 0.000 0.286 107 V C 0.688 176.909 176.094 0.212 0.000 1.044 107 V CA -0.240 62.137 62.300 0.128 0.000 1.026 107 V CB 1.028 32.900 31.823 0.080 0.000 0.981 107 V HN 0.410 nan 8.190 nan 0.000 0.480 108 H N 5.087 124.060 119.070 -0.162 0.000 2.481 108 H HA 0.538 5.093 4.556 -0.002 0.000 0.333 108 H C -0.767 174.254 175.328 -0.512 0.000 1.066 108 H CA -0.653 55.200 56.048 -0.326 0.000 1.209 108 H CB 1.919 31.428 29.762 -0.421 0.000 1.445 108 H HN 0.461 nan 8.280 nan 0.000 0.488 109 I N 4.433 124.812 120.570 -0.319 0.000 2.389 109 I HA 0.156 4.324 4.170 -0.004 0.000 0.288 109 I C -1.117 174.919 176.117 -0.136 0.000 0.999 109 I CA -0.733 60.417 61.300 -0.250 0.000 1.129 109 I CB 0.909 38.858 38.000 -0.086 0.000 1.288 109 I HN 0.417 nan 8.210 nan 0.000 0.444 110 Y N 3.452 123.743 120.300 -0.014 0.000 2.364 110 Y HA 0.359 4.905 4.550 -0.006 0.000 0.340 110 Y C 1.186 177.060 175.900 -0.043 0.000 0.975 110 Y CA -1.555 56.525 58.100 -0.033 0.000 1.089 110 Y CB 1.817 40.267 38.460 -0.017 0.000 1.192 110 Y HN 0.610 nan 8.280 nan 0.000 0.454 111 T N -1.936 112.687 114.554 0.115 0.000 2.971 111 T HA 0.503 4.851 4.350 -0.004 0.000 0.252 111 T C 0.754 175.436 174.700 -0.030 0.000 1.022 111 T CA 0.202 62.319 62.100 0.028 0.000 0.980 111 T CB -0.030 68.838 68.868 -0.000 0.000 1.044 111 T HN 0.588 nan 8.240 nan 0.000 0.501 112 A N 1.258 124.057 122.820 -0.035 0.000 2.440 112 A HA 0.630 4.947 4.320 -0.004 0.000 0.251 112 A C 0.309 177.758 177.584 -0.224 0.000 1.089 112 A CA -0.056 51.908 52.037 -0.122 0.000 0.779 112 A CB 0.241 19.179 19.000 -0.103 0.000 1.022 112 A HN 0.411 nan 8.150 nan 0.000 0.492 113 T N 0.990 115.317 114.554 -0.379 0.000 2.792 113 T HA 0.551 4.899 4.350 -0.004 0.000 0.303 113 T C -1.279 173.085 174.700 -0.561 0.000 1.310 113 T CA -0.619 61.222 62.100 -0.431 0.000 1.007 113 T CB 0.945 69.522 68.868 -0.485 0.000 1.335 113 T HN 0.740 nan 8.240 nan 0.000 0.504 114 H N 0.493 119.441 119.070 -0.203 0.000 2.731 114 H HA 0.442 4.995 4.556 -0.004 0.000 0.368 114 H C -2.459 172.945 175.328 0.126 0.000 1.168 114 H CA -1.649 54.381 56.048 -0.030 0.000 1.181 114 H CB 1.767 31.510 29.762 -0.031 0.000 1.743 114 H HN 0.376 nan 8.280 nan 0.000 0.547 115 P HA 0.024 nan 4.420 nan 0.000 0.268 115 P C 0.949 178.351 177.300 0.169 0.000 1.205 115 P CA 0.049 63.311 63.100 0.270 0.000 0.771 115 P CB 0.998 32.807 31.700 0.181 0.000 0.858 116 L N 0.906 122.209 121.223 0.134 0.000 2.072 116 L HA -0.074 4.264 4.340 -0.004 0.000 0.205 116 L C 0.962 177.864 176.870 0.052 0.000 1.079 116 L CA 0.915 55.801 54.840 0.078 0.000 0.752 116 L CB -0.502 41.599 42.059 0.069 0.000 0.906 116 L HN 0.440 nan 8.230 nan 0.000 0.436 117 D N -0.173 120.265 120.400 0.063 0.000 2.487 117 D HA -0.045 4.593 4.640 -0.004 0.000 0.243 117 D C -1.580 174.740 176.300 0.033 0.000 1.154 117 D CA -0.980 53.052 54.000 0.053 0.000 0.876 117 D CB 1.159 42.003 40.800 0.073 0.000 1.161 117 D HN -0.109 nan 8.370 nan 0.000 0.478 118 P HA -0.225 nan 4.420 nan 0.000 0.216 118 P C 0.875 178.111 177.300 -0.107 0.000 1.157 118 P CA 1.284 64.326 63.100 -0.097 0.000 0.880 118 P CB 0.068 31.658 31.700 -0.183 0.000 0.791 119 H N -0.402 118.672 119.070 0.007 0.000 2.326 119 H HA -0.057 4.497 4.556 -0.003 0.000 0.301 119 H C 1.938 177.274 175.328 0.012 0.000 1.081 119 H CA 1.326 57.378 56.048 0.006 0.000 1.334 119 H CB -0.427 29.338 29.762 0.005 0.000 1.385 119 H HN 0.322 nan 8.280 nan 0.000 0.504 120 E N 0.647 120.931 120.200 0.140 0.000 2.085 120 E HA -0.185 4.163 4.350 -0.004 0.000 0.194 120 E C 2.399 179.050 176.600 0.084 0.000 0.994 120 E CA 0.630 57.086 56.400 0.094 0.000 0.801 120 E CB -0.062 29.686 29.700 0.081 0.000 0.743 120 E HN 0.282 nan 8.360 nan 0.000 0.453 121 R N 1.193 121.737 120.500 0.075 0.000 2.081 121 R HA -0.132 4.206 4.340 -0.004 0.000 0.235 121 R C 1.778 178.103 176.300 0.041 0.000 1.131 121 R CA 1.701 57.844 56.100 0.072 0.000 0.960 121 R CB -0.167 30.145 30.300 0.020 0.000 0.856 121 R HN 0.098 nan 8.270 nan 0.000 0.436 122 N N -0.192 118.517 118.700 0.015 0.000 2.573 122 N HA -0.113 4.625 4.740 -0.004 0.000 0.187 122 N C 1.389 176.915 175.510 0.026 0.000 1.107 122 N CA 0.740 53.792 53.050 0.005 0.000 0.918 122 N CB 0.141 38.619 38.487 -0.015 0.000 0.966 122 N HN 0.324 nan 8.380 nan 0.000 0.448 123 S N -0.556 115.170 115.700 0.043 0.000 2.440 123 S HA -0.057 4.410 4.470 -0.004 0.000 0.238 123 S C 1.747 176.360 174.600 0.022 0.000 1.010 123 S CA 1.136 59.357 58.200 0.035 0.000 0.972 123 S CB -0.493 62.729 63.200 0.037 0.000 0.774 123 S HN 0.446 nan 8.310 nan 0.000 0.501 124 G N 0.537 109.355 108.800 0.030 0.000 2.184 124 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.264 124 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.264 124 G C -0.007 174.883 174.900 -0.016 0.000 0.975 124 G CA 0.429 45.542 45.100 0.021 0.000 0.642 124 G HN 0.592 nan 8.290 nan 0.000 0.536 125 L N 0.458 121.670 121.223 -0.019 0.000 2.395 125 L HA 0.636 4.974 4.340 -0.004 0.000 0.269 125 L C 0.744 177.553 176.870 -0.102 0.000 1.133 125 L CA -0.284 54.501 54.840 -0.090 0.000 0.812 125 L CB 0.846 42.886 42.059 -0.031 0.000 1.125 125 L HN 0.286 nan 8.230 nan 0.000 0.452 126 E N 0.992 121.004 120.200 -0.313 0.000 2.404 126 E HA 0.614 4.962 4.350 -0.004 0.000 0.264 126 E C -1.679 174.935 176.600 0.023 0.000 0.946 126 E CA -0.687 55.546 56.400 -0.279 0.000 0.806 126 E CB 2.563 31.935 29.700 -0.548 0.000 1.334 126 E HN 0.465 nan 8.360 nan 0.000 0.429 127 Y N -2.344 117.951 120.300 -0.007 0.000 2.840 127 Y HA 0.792 5.339 4.550 -0.004 0.000 0.324 127 Y C -0.668 175.319 175.900 0.145 0.000 1.378 127 Y CA -1.066 57.157 58.100 0.206 0.000 1.077 127 Y CB 1.018 39.545 38.460 0.112 0.000 1.361 127 Y HN 0.574 nan 8.280 nan 0.000 0.459 128 G N 0.400 109.278 108.800 0.130 0.000 2.672 128 G HA2 0.685 4.643 3.960 -0.004 0.000 0.292 128 G HA3 0.685 4.643 3.960 -0.004 0.000 0.292 128 G C -2.154 172.765 174.900 0.032 0.000 1.375 128 G CA -1.523 43.554 45.100 -0.038 0.000 0.890 128 G HN 0.591 nan 8.290 nan 0.000 0.476 129 K N 1.647 122.038 120.400 -0.014 0.000 2.482 129 K HA 0.439 4.757 4.320 -0.004 0.000 0.251 129 K C -2.674 173.927 176.600 0.001 0.000 0.936 129 K CA -1.649 54.651 56.287 0.021 0.000 0.791 129 K CB 3.352 35.876 32.500 0.040 0.000 1.213 129 K HN 0.332 nan 8.250 nan 0.000 0.428 130 P HA 0.056 nan 4.420 nan 0.000 0.270 130 P C -0.603 176.693 177.300 -0.006 0.000 1.223 130 P CA -0.371 62.723 63.100 -0.010 0.000 0.785 130 P CB 0.831 32.522 31.700 -0.015 0.000 0.923 131 V N 2.084 121.990 119.914 -0.012 0.000 2.540 131 V HA 0.296 4.414 4.120 -0.004 0.000 0.302 131 V C 0.085 176.166 176.094 -0.021 0.000 1.035 131 V CA -0.670 61.623 62.300 -0.012 0.000 0.873 131 V CB 2.236 34.051 31.823 -0.014 0.000 0.992 131 V HN 0.258 nan 8.190 nan 0.000 0.428 132 V N 6.425 126.328 119.914 -0.019 0.000 2.487 132 V HA 0.572 4.690 4.120 -0.004 0.000 0.298 132 V C -0.457 175.622 176.094 -0.024 0.000 1.028 132 V CA -0.394 61.889 62.300 -0.029 0.000 0.860 132 V CB 1.864 33.669 31.823 -0.029 0.000 0.991 132 V HN 0.691 nan 8.190 nan 0.000 0.427 133 I N 3.494 124.046 120.570 -0.031 0.000 2.465 133 I HA 0.607 4.775 4.170 -0.004 0.000 0.291 133 I C 0.969 177.052 176.117 -0.055 0.000 1.014 133 I CA -0.262 61.030 61.300 -0.013 0.000 1.093 133 I CB 2.069 40.084 38.000 0.025 0.000 1.267 133 I HN 0.718 nan 8.210 nan 0.000 0.431 134 G N 4.304 113.072 108.800 -0.053 0.000 2.485 134 G HA2 0.232 4.190 3.960 -0.004 0.000 0.260 134 G HA3 0.232 4.190 3.960 -0.004 0.000 0.260 134 G C -0.169 174.644 174.900 -0.146 0.000 1.459 134 G CA -0.326 44.683 45.100 -0.152 0.000 1.060 134 G HN 0.540 nan 8.290 nan 0.000 0.546 135 H N 0.422 119.556 119.070 0.108 0.000 2.482 135 H HA 0.201 4.755 4.556 -0.003 0.000 0.344 135 H C 0.242 175.669 175.328 0.165 0.000 1.151 135 H CA -0.048 56.083 56.048 0.138 0.000 1.300 135 H CB 0.968 30.808 29.762 0.130 0.000 1.494 135 H HN 0.556 nan 8.280 nan 0.000 0.542 136 N N -0.046 118.862 118.700 0.346 0.000 2.758 136 N HA -0.170 4.567 4.740 -0.004 0.000 0.248 136 N C -0.666 175.012 175.510 0.281 0.000 1.076 136 N CA 0.305 53.534 53.050 0.298 0.000 0.696 136 N CB -1.774 36.845 38.487 0.220 0.000 0.979 136 N HN 0.157 nan 8.380 nan 0.000 0.550 137 V N 0.323 120.409 119.914 0.287 0.000 2.539 137 V HA 0.446 4.564 4.120 -0.004 0.000 0.292 137 V C 0.156 176.497 176.094 0.411 0.000 1.045 137 V CA -0.659 61.807 62.300 0.277 0.000 0.945 137 V CB 1.731 33.668 31.823 0.191 0.000 0.993 137 V HN 0.375 nan 8.190 nan 0.000 0.464 138 W N 6.840 128.235 121.300 0.159 0.000 2.411 138 W HA 0.650 5.312 4.660 0.003 0.000 0.317 138 W C -0.971 175.610 176.519 0.104 0.000 1.030 138 W CA -1.834 55.610 57.345 0.164 0.000 1.239 138 W CB 0.942 30.454 29.460 0.086 0.000 1.304 138 W HN 0.382 nan 8.180 nan 0.000 0.437 139 I N 7.126 127.863 120.570 0.279 0.000 2.330 139 I HA 0.317 4.485 4.170 -0.004 0.000 0.286 139 I C 1.321 177.412 176.117 -0.045 0.000 1.025 139 I CA -0.795 60.516 61.300 0.019 0.000 1.197 139 I CB 0.586 38.634 38.000 0.079 0.000 1.358 139 I HN 0.596 nan 8.210 nan 0.000 0.467 140 G N 4.298 112.887 108.800 -0.351 0.000 2.559 140 G HA2 0.273 4.231 3.960 -0.004 0.000 0.235 140 G HA3 0.273 4.231 3.960 -0.004 0.000 0.235 140 G C 0.580 175.460 174.900 -0.033 0.000 1.266 140 G CA -0.289 44.652 45.100 -0.265 0.000 0.847 140 G HN 0.763 nan 8.290 nan 0.000 0.583 141 G N -0.301 108.535 108.800 0.059 0.000 2.484 141 G HA2 0.342 4.300 3.960 -0.004 0.000 0.235 141 G HA3 0.342 4.300 3.960 -0.004 0.000 0.235 141 G C 0.878 175.792 174.900 0.024 0.000 1.282 141 G CA -0.184 44.965 45.100 0.081 0.000 0.857 141 G HN 0.798 nan 8.290 nan 0.000 0.571 142 R N -1.277 119.239 120.500 0.027 0.000 3.989 142 R HA -0.178 4.160 4.340 -0.004 0.000 0.377 142 R C 0.973 177.240 176.300 -0.054 0.000 1.158 142 R CA 0.887 56.977 56.100 -0.018 0.000 1.035 142 R CB -2.247 28.041 30.300 -0.020 0.000 1.557 142 R HN 1.191 nan 8.270 nan 0.000 0.551 143 A N 0.547 123.338 122.820 -0.050 0.000 2.406 143 A HA 0.483 4.801 4.320 -0.004 0.000 0.243 143 A C 0.469 177.997 177.584 -0.092 0.000 1.082 143 A CA 0.038 52.030 52.037 -0.075 0.000 0.786 143 A CB 0.835 19.788 19.000 -0.078 0.000 1.029 143 A HN 0.039 nan 8.150 nan 0.000 0.495 144 V N 2.753 122.601 119.914 -0.111 0.000 2.531 144 V HA 0.338 4.456 4.120 -0.004 0.000 0.301 144 V C -0.797 175.207 176.094 -0.150 0.000 1.034 144 V CA -0.473 61.725 62.300 -0.171 0.000 0.865 144 V CB 1.489 33.238 31.823 -0.122 0.000 0.995 144 V HN 0.650 nan 8.190 nan 0.000 0.424 145 I N 4.423 124.871 120.570 -0.204 0.000 2.355 145 I HA 0.441 4.609 4.170 -0.004 0.000 0.288 145 I C 0.214 176.271 176.117 -0.101 0.000 0.999 145 I CA -0.563 60.666 61.300 -0.119 0.000 1.163 145 I CB 1.295 39.241 38.000 -0.089 0.000 1.316 145 I HN 0.549 nan 8.210 nan 0.000 0.454 146 N N 7.295 125.986 118.700 -0.014 0.000 2.445 146 N HA 0.387 5.125 4.740 -0.004 0.000 0.264 146 N C -2.428 173.117 175.510 0.058 0.000 1.227 146 N CA -1.321 51.770 53.050 0.069 0.000 0.963 146 N CB 0.782 39.312 38.487 0.071 0.000 1.188 146 N HN 0.206 nan 8.380 nan 0.000 0.491 147 P HA 0.099 nan 4.420 nan 0.000 0.268 147 P C 0.597 177.912 177.300 0.025 0.000 1.205 147 P CA 0.584 63.705 63.100 0.036 0.000 0.771 147 P CB 0.406 32.102 31.700 -0.006 0.000 0.858 148 G N 0.724 109.535 108.800 0.019 0.000 2.176 148 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.253 148 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.253 148 G C 0.075 174.985 174.900 0.016 0.000 0.979 148 G CA -0.202 44.911 45.100 0.021 0.000 0.641 148 G HN 0.523 nan 8.290 nan 0.000 0.530 149 V N 1.378 121.299 119.914 0.011 0.000 2.546 149 V HA 0.615 4.733 4.120 -0.004 0.000 0.284 149 V C 0.663 176.759 176.094 0.002 0.000 1.050 149 V CA 0.412 62.715 62.300 0.006 0.000 0.981 149 V CB 1.649 33.472 31.823 0.000 0.000 0.990 149 V HN 0.280 nan 8.190 nan 0.000 0.474 150 T N 6.185 120.742 114.554 0.004 0.000 2.807 150 T HA 0.630 4.978 4.350 -0.004 0.000 0.279 150 T C -0.377 174.326 174.700 0.006 0.000 0.993 150 T CA -0.150 61.951 62.100 0.002 0.000 0.970 150 T CB 0.947 69.818 68.868 0.005 0.000 0.950 150 T HN 0.371 nan 8.240 nan 0.000 0.441 151 I N 2.577 123.149 120.570 0.004 0.000 2.362 151 I HA 0.461 4.629 4.170 -0.004 0.000 0.289 151 I C 1.126 177.255 176.117 0.021 0.000 0.994 151 I CA -0.709 60.598 61.300 0.011 0.000 1.158 151 I CB 1.497 39.504 38.000 0.012 0.000 1.315 151 I HN 0.690 nan 8.210 nan 0.000 0.451 152 G N 4.098 112.920 108.800 0.037 0.000 2.606 152 G HA2 0.128 4.085 3.960 -0.004 0.000 0.252 152 G HA3 0.128 4.085 3.960 -0.004 0.000 0.252 152 G C -0.329 174.613 174.900 0.070 0.000 1.206 152 G CA -0.483 44.650 45.100 0.055 0.000 0.861 152 G HN 0.534 nan 8.290 nan 0.000 0.561 153 D N 0.357 120.809 120.400 0.087 0.000 2.449 153 D HA 0.002 4.640 4.640 -0.004 0.000 0.236 153 D C 0.956 177.336 176.300 0.134 0.000 1.149 153 D CA 0.444 54.518 54.000 0.125 0.000 0.878 153 D CB 0.421 41.317 40.800 0.160 0.000 1.198 153 D HN 0.441 nan 8.370 nan 0.000 0.446 154 N N -1.330 117.463 118.700 0.156 0.000 2.900 154 N HA -0.211 4.527 4.740 -0.004 0.000 0.240 154 N C -0.096 175.497 175.510 0.138 0.000 0.953 154 N CA 1.171 54.313 53.050 0.152 0.000 0.950 154 N CB -1.477 37.092 38.487 0.135 0.000 1.102 154 N HN 0.549 nan 8.380 nan 0.000 0.593 155 A N 0.438 123.327 122.820 0.115 0.000 2.425 155 A HA 0.510 4.828 4.320 -0.004 0.000 0.242 155 A C 0.537 178.173 177.584 0.086 0.000 1.077 155 A CA 0.088 52.168 52.037 0.071 0.000 0.781 155 A CB 0.801 19.820 19.000 0.032 0.000 1.020 155 A HN 0.069 nan 8.150 nan 0.000 0.494 156 V N 3.102 123.026 119.914 0.017 0.000 2.487 156 V HA 0.319 4.437 4.120 -0.004 0.000 0.298 156 V C -0.729 175.267 176.094 -0.163 0.000 1.028 156 V CA -0.560 61.718 62.300 -0.037 0.000 0.860 156 V CB 1.531 33.338 31.823 -0.028 0.000 0.991 156 V HN 0.663 nan 8.190 nan 0.000 0.427 157 I N 4.029 124.462 120.570 -0.229 0.000 2.312 157 I HA 0.532 4.700 4.170 -0.004 0.000 0.290 157 I C 0.811 176.710 176.117 -0.363 0.000 1.008 157 I CA -0.629 60.533 61.300 -0.231 0.000 1.226 157 I CB 1.145 39.051 38.000 -0.156 0.000 1.371 157 I HN 0.717 nan 8.210 nan 0.000 0.468 158 A N 5.279 127.918 122.820 -0.301 0.000 2.483 158 A HA 0.318 4.636 4.320 -0.004 0.000 0.238 158 A C 0.855 178.287 177.584 -0.252 0.000 1.070 158 A CA -0.199 51.651 52.037 -0.312 0.000 0.770 158 A CB -0.061 18.814 19.000 -0.210 0.000 1.008 158 A HN 0.866 nan 8.150 nan 0.000 0.497 159 S N 1.129 116.688 115.700 -0.234 0.000 2.558 159 S HA 0.380 4.848 4.470 -0.004 0.000 0.291 159 S C 1.299 175.840 174.600 -0.098 0.000 1.306 159 S CA 0.209 58.330 58.200 -0.131 0.000 1.056 159 S CB 0.302 63.459 63.200 -0.071 0.000 0.836 159 S HN 2.568 nan 8.310 nan 0.000 0.504 160 G N 1.150 109.905 108.800 -0.075 0.000 2.184 160 G HA2 -0.079 3.878 3.960 -0.004 0.000 0.264 160 G HA3 -0.079 3.878 3.960 -0.004 0.000 0.264 160 G C 0.323 175.179 174.900 -0.072 0.000 0.975 160 G CA 0.125 45.187 45.100 -0.064 0.000 0.642 160 G HN 1.757 nan 8.290 nan 0.000 0.536 161 A N -0.260 122.506 122.820 -0.090 0.000 2.440 161 A HA 0.619 4.937 4.320 -0.004 0.000 0.251 161 A C 0.443 177.982 177.584 -0.074 0.000 1.089 161 A CA 0.405 52.390 52.037 -0.086 0.000 0.779 161 A CB 0.989 19.925 19.000 -0.107 0.000 1.022 161 A HN 1.123 nan 8.150 nan 0.000 0.492 162 V N 4.444 124.323 119.914 -0.058 0.000 2.294 162 V HA 0.209 4.327 4.120 -0.004 0.000 0.272 162 V C -0.132 175.939 176.094 -0.039 0.000 1.027 162 V CA -0.400 61.874 62.300 -0.044 0.000 0.823 162 V CB 0.952 32.759 31.823 -0.026 0.000 1.030 162 V HN 0.585 nan 8.190 nan 0.000 0.457 163 V N 5.060 124.948 119.914 -0.044 0.000 2.385 163 V HA 0.244 4.362 4.120 -0.004 0.000 0.269 163 V C 1.278 177.361 176.094 -0.017 0.000 1.043 163 V CA 0.417 62.694 62.300 -0.038 0.000 0.906 163 V CB 1.249 33.043 31.823 -0.047 0.000 0.995 163 V HN 1.000 nan 8.190 nan 0.000 0.467 164 T N 1.150 115.698 114.554 -0.009 0.000 3.010 164 T HA 0.298 4.646 4.350 -0.004 0.000 0.257 164 T C 0.279 174.985 174.700 0.010 0.000 1.020 164 T CA -0.134 61.970 62.100 0.007 0.000 0.938 164 T CB 0.077 68.951 68.868 0.010 0.000 1.049 164 T HN 0.699 nan 8.240 nan 0.000 0.522 165 K N -0.321 120.080 120.400 0.002 0.000 2.571 165 K HA 0.572 4.890 4.320 -0.004 0.000 0.289 165 K C -2.008 174.593 176.600 0.003 0.000 1.028 165 K CA -1.062 55.229 56.287 0.008 0.000 0.895 165 K CB 0.371 32.878 32.500 0.011 0.000 1.534 165 K HN -0.255 nan 8.250 nan 0.000 0.421 166 D N 0.764 121.171 120.400 0.011 0.000 2.449 166 D HA 0.148 4.786 4.640 -0.004 0.000 0.236 166 D C -0.586 175.718 176.300 0.007 0.000 1.149 166 D CA -0.002 54.006 54.000 0.012 0.000 0.878 166 D CB 0.971 41.785 40.800 0.024 0.000 1.198 166 D HN 0.298 nan 8.370 nan 0.000 0.446 167 V N 4.260 124.175 119.914 0.002 0.000 2.384 167 V HA 0.282 4.400 4.120 -0.004 0.000 0.287 167 V C -2.081 174.025 176.094 0.019 0.000 1.020 167 V CA -1.670 60.622 62.300 -0.014 0.000 0.850 167 V CB 1.664 33.466 31.823 -0.035 0.000 0.987 167 V HN 0.425 nan 8.190 nan 0.000 0.436 168 P HA 0.197 nan 4.420 nan 0.000 0.269 168 P C -0.114 177.265 177.300 0.131 0.000 1.209 168 P CA -0.014 63.167 63.100 0.135 0.000 0.776 168 P CB 0.509 32.391 31.700 0.304 0.000 0.876 169 A N 3.059 125.972 122.820 0.155 0.000 2.561 169 A HA -0.005 4.313 4.320 -0.004 0.000 0.234 169 A C 0.942 178.660 177.584 0.224 0.000 1.055 169 A CA 0.300 52.430 52.037 0.155 0.000 0.756 169 A CB -0.869 18.214 19.000 0.138 0.000 0.986 169 A HN 0.776 nan 8.150 nan 0.000 0.505 170 N N -1.907 116.899 118.700 0.176 0.000 2.753 170 N HA -0.198 4.540 4.740 -0.004 0.000 0.251 170 N C 0.035 175.660 175.510 0.191 0.000 1.097 170 N CA 1.290 54.465 53.050 0.207 0.000 0.786 170 N CB -1.766 36.875 38.487 0.257 0.000 1.137 170 N HN 1.290 nan 8.380 nan 0.000 0.566 171 A N -0.116 122.701 122.820 -0.006 0.000 2.320 171 A HA 0.729 5.047 4.320 -0.004 0.000 0.334 171 A C 0.290 177.734 177.584 -0.233 0.000 1.147 171 A CA -0.454 51.365 52.037 -0.363 0.000 0.820 171 A CB 1.634 20.235 19.000 -0.664 0.000 1.218 171 A HN 0.000 nan 8.150 nan 0.000 0.482 172 V N 2.147 121.886 119.914 -0.291 0.000 2.435 172 V HA 0.558 4.676 4.120 -0.004 0.000 0.290 172 V C 0.081 176.023 176.094 -0.254 0.000 1.030 172 V CA -0.369 61.804 62.300 -0.211 0.000 0.881 172 V CB 1.059 32.787 31.823 -0.159 0.000 0.983 172 V HN 0.993 nan 8.190 nan 0.000 0.445 173 V N 1.888 121.678 119.914 -0.206 0.000 2.864 173 V HA 1.135 5.252 4.120 -0.004 0.000 0.314 173 V C 0.051 176.051 176.094 -0.157 0.000 1.073 173 V CA -0.226 61.964 62.300 -0.183 0.000 0.956 173 V CB 1.681 33.409 31.823 -0.157 0.000 1.023 173 V HN 1.080 nan 8.190 nan 0.000 0.435 174 G N -0.254 108.468 108.800 -0.130 0.000 2.660 174 G HA2 0.877 4.835 3.960 -0.004 0.000 0.290 174 G HA3 0.877 4.835 3.960 -0.004 0.000 0.290 174 G C -0.125 174.724 174.900 -0.085 0.000 1.432 174 G CA 0.112 45.144 45.100 -0.113 0.000 0.807 174 G HN 2.328 nan 8.290 nan 0.000 0.485 175 G N 0.019 108.775 108.800 -0.074 0.000 2.627 175 G HA2 0.330 4.287 3.960 -0.004 0.000 0.214 175 G HA3 0.330 4.287 3.960 -0.004 0.000 0.214 175 G C -0.683 174.188 174.900 -0.049 0.000 1.331 175 G CA 0.231 45.298 45.100 -0.055 0.000 0.891 175 G HN 2.056 nan 8.290 nan 0.000 0.539 176 N N 0.961 119.639 118.700 -0.036 0.000 2.747 176 N HA 0.460 5.198 4.740 -0.004 0.000 0.262 176 N C -2.412 173.086 175.510 -0.020 0.000 1.261 176 N CA -0.680 52.353 53.050 -0.028 0.000 0.809 176 N CB 1.170 39.641 38.487 -0.026 0.000 1.450 176 N HN 0.708 nan 8.380 nan 0.000 0.560 177 P HA 0.407 nan 4.420 nan 0.000 0.275 177 P C -0.296 176.985 177.300 -0.031 0.000 1.227 177 P CA -0.498 62.590 63.100 -0.019 0.000 0.781 177 P CB 0.862 32.556 31.700 -0.010 0.000 0.906 178 A N 3.291 126.087 122.820 -0.040 0.000 2.520 178 A HA 0.371 4.689 4.320 -0.004 0.000 0.235 178 A C 0.575 178.125 177.584 -0.058 0.000 1.065 178 A CA 0.162 52.164 52.037 -0.058 0.000 0.764 178 A CB -0.141 18.817 19.000 -0.071 0.000 1.002 178 A HN 0.733 nan 8.150 nan 0.000 0.502 179 K N 0.448 120.804 120.400 -0.073 0.000 2.495 179 K HA 0.650 4.968 4.320 -0.004 0.000 0.268 179 K C -1.358 175.168 176.600 -0.124 0.000 1.008 179 K CA -0.977 55.264 56.287 -0.077 0.000 0.882 179 K CB 1.291 33.761 32.500 -0.050 0.000 1.443 179 K HN 0.244 nan 8.250 nan 0.000 0.447 180 V N 2.751 122.571 119.914 -0.156 0.000 2.529 180 V HA 0.012 4.130 4.120 -0.004 0.000 0.292 180 V C 1.211 177.173 176.094 -0.219 0.000 1.028 180 V CA 0.179 62.311 62.300 -0.281 0.000 1.074 180 V CB 0.080 31.655 31.823 -0.413 0.000 0.958 180 V HN 0.825 nan 8.190 nan 0.000 0.481 181 I N 1.359 121.788 120.570 -0.234 0.000 4.288 181 I HA 0.521 4.689 4.170 -0.004 0.000 0.331 181 I C 0.502 176.535 176.117 -0.140 0.000 1.322 181 I CA 0.105 61.316 61.300 -0.149 0.000 1.149 181 I CB 0.336 38.268 38.000 -0.113 0.000 1.112 181 I HN 0.541 nan 8.210 nan 0.000 0.403 182 K N 0.535 120.794 120.400 -0.235 0.000 2.598 182 K HA 0.357 4.675 4.320 -0.004 0.000 0.271 182 K C -2.439 173.997 176.600 -0.274 0.000 0.947 182 K CA -0.482 55.718 56.287 -0.145 0.000 0.854 182 K CB 1.616 34.075 32.500 -0.069 0.000 1.401 182 K HN 0.127 nan 8.250 nan 0.000 0.415 183 W N 4.797 126.105 121.300 0.013 0.000 2.573 183 W HA 0.405 5.064 4.660 -0.001 0.000 0.326 183 W C 0.720 177.252 176.519 0.022 0.000 1.049 183 W CA -0.672 56.684 57.345 0.017 0.000 1.220 183 W CB 1.189 30.658 29.460 0.015 0.000 1.373 183 W HN 0.471 nan 8.180 nan 0.000 0.507 184 L N 1.827 123.219 121.223 0.282 0.000 2.408 184 L HA 0.215 4.553 4.340 -0.004 0.000 0.215 184 L C 1.042 178.010 176.870 0.163 0.000 1.081 184 L CA 0.769 55.715 54.840 0.176 0.000 0.840 184 L CB -0.338 41.801 42.059 0.135 0.000 1.002 184 L HN 0.237 nan 8.230 nan 0.000 0.468 185 K N 0.000 120.519 120.400 0.199 0.000 2.780 185 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 185 K CA 0.000 56.358 56.287 0.118 0.000 0.838 185 K CB 0.000 32.561 32.500 0.102 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543