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 3i9e_1_N DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.545 32.600 -0.091 0.000 1.302 2 I N 3.439 124.017 120.570 0.013 0.000 2.566 2 I HA 0.671 4.841 4.170 -0.000 0.000 0.303 2 I C 0.143 176.289 176.117 0.048 0.000 0.983 2 I CA 0.312 61.621 61.300 0.014 0.000 1.235 2 I CB 1.938 39.961 38.000 0.037 0.000 1.386 2 I HN 0.836 nan 8.210 nan 0.000 0.494 3 Q N 6.016 125.838 119.800 0.038 0.000 2.626 3 Q HA 0.605 4.945 4.340 -0.000 0.000 0.300 3 Q C -3.011 173.027 176.000 0.064 0.000 0.988 3 Q CA -1.936 53.916 55.803 0.081 0.000 0.761 3 Q CB 2.342 31.129 28.738 0.082 0.000 1.494 3 Q HN 0.261 nan 8.270 nan 0.000 0.439 4 P HA -0.077 nan 4.420 nan 0.000 0.266 4 P C -0.346 176.986 177.300 0.053 0.000 1.195 4 P CA 0.671 63.806 63.100 0.058 0.000 0.768 4 P CB 1.139 32.871 31.700 0.053 0.000 0.838 5 Q N -1.017 118.824 119.800 0.068 0.000 2.476 5 Q HA -0.115 4.225 4.340 -0.000 0.000 0.154 5 Q C -0.196 175.860 176.000 0.094 0.000 0.560 5 Q CA 1.737 57.581 55.803 0.069 0.000 1.285 5 Q CB -2.531 26.222 28.738 0.024 0.000 1.065 5 Q HN 0.577 nan 8.270 nan 0.000 1.065 6 T N 1.295 115.906 114.554 0.095 0.000 2.870 6 T HA 0.266 4.616 4.350 -0.000 0.000 0.300 6 T C -0.398 174.445 174.700 0.238 0.000 0.989 6 T CA 0.082 62.247 62.100 0.108 0.000 1.139 6 T CB 0.100 69.002 68.868 0.057 0.000 0.920 6 T HN 0.085 nan 8.240 nan 0.000 0.537 7 Y N 3.577 123.868 120.300 -0.016 0.000 2.308 7 Y HA 0.426 4.976 4.550 -0.000 0.000 0.329 7 Y C -0.013 175.876 175.900 -0.019 0.000 1.111 7 Y CA -1.446 56.645 58.100 -0.017 0.000 1.179 7 Y CB 0.706 39.155 38.460 -0.017 0.000 1.201 7 Y HN 0.280 nan 8.280 nan 0.000 0.483 8 L N 3.407 124.630 121.223 0.001 0.000 2.365 8 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 8 L C -0.203 176.624 176.870 -0.072 0.000 1.000 8 L CA -1.247 53.578 54.840 -0.024 0.000 0.819 8 L CB 1.696 43.732 42.059 -0.039 0.000 1.284 8 L HN 0.527 nan 8.230 nan 0.000 0.418 9 E N 0.772 120.941 120.200 -0.051 0.000 2.313 9 E HA 0.395 4.745 4.350 -0.000 0.000 0.272 9 E C -0.599 175.955 176.600 -0.078 0.000 1.038 9 E CA -0.275 56.085 56.400 -0.067 0.000 0.863 9 E CB 1.635 31.305 29.700 -0.050 0.000 1.060 9 E HN 0.259 nan 8.360 nan 0.000 0.402 10 V N 2.206 122.068 119.914 -0.087 0.000 2.465 10 V HA 0.453 4.573 4.120 -0.000 0.000 0.279 10 V C 0.167 176.223 176.094 -0.064 0.000 1.045 10 V CA -0.417 61.838 62.300 -0.076 0.000 0.938 10 V CB 1.297 33.073 31.823 -0.078 0.000 0.986 10 V HN 0.762 nan 8.190 nan 0.000 0.467 11 A N 4.569 127.374 122.820 -0.024 0.000 3.232 11 A HA 0.688 5.008 4.320 -0.000 0.000 0.312 11 A C -0.227 177.476 177.584 0.197 0.000 1.185 11 A CA -0.354 51.714 52.037 0.052 0.000 1.011 11 A CB -0.530 18.476 19.000 0.010 0.000 1.096 11 A HN 0.971 nan 8.150 nan 0.000 0.543 12 D N -1.576 118.973 120.400 0.249 0.000 2.827 12 D HA 0.018 4.658 4.640 -0.000 0.000 0.336 12 D C -0.636 175.856 176.300 0.320 0.000 1.374 12 D CA -0.302 53.930 54.000 0.387 0.000 0.794 12 D CB -0.393 40.492 40.800 0.141 0.000 1.364 12 D HN 0.061 nan 8.370 nan 0.000 0.464 13 N N -1.353 117.537 118.700 0.316 0.000 2.320 13 N HA 0.104 4.844 4.740 -0.000 0.000 0.237 13 N C 0.996 176.548 175.510 0.071 0.000 1.129 13 N CA 0.352 53.508 53.050 0.176 0.000 0.854 13 N CB 0.054 38.671 38.487 0.217 0.000 1.083 13 N HN 0.511 nan 8.380 nan 0.000 0.504 14 T N -3.709 110.872 114.554 0.046 0.000 2.721 14 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 14 T C 1.703 176.403 174.700 0.001 0.000 1.038 14 T CA 1.720 63.829 62.100 0.015 0.000 1.145 14 T CB -0.584 68.283 68.868 -0.002 0.000 0.858 14 T HN 0.535 nan 8.240 nan 0.000 0.459 15 G N 0.660 109.453 108.800 -0.012 0.000 2.421 15 G HA2 0.186 4.146 3.960 -0.000 0.000 0.188 15 G HA3 0.186 4.146 3.960 -0.000 0.000 0.188 15 G C 0.416 175.293 174.900 -0.039 0.000 1.001 15 G CA 0.081 45.167 45.100 -0.023 0.000 0.693 15 G HN 1.004 nan 8.290 nan 0.000 0.479 16 A N -0.435 122.357 122.820 -0.045 0.000 2.372 16 A HA 0.877 5.197 4.320 -0.000 0.000 0.271 16 A C 1.530 179.068 177.584 -0.077 0.000 1.470 16 A CA 1.242 53.242 52.037 -0.062 0.000 0.827 16 A CB 0.416 19.376 19.000 -0.067 0.000 1.405 16 A HN 0.336 nan 8.150 nan 0.000 0.536 17 R N -2.343 118.102 120.500 -0.092 0.000 2.944 17 R HA 0.172 4.512 4.340 -0.000 0.000 0.086 17 R C -0.850 175.381 176.300 -0.114 0.000 0.817 17 R CA 0.506 56.546 56.100 -0.099 0.000 2.369 17 R CB 0.189 30.438 30.300 -0.085 0.000 1.534 17 R HN 0.712 nan 8.270 nan 0.000 0.491 18 K N 1.736 122.050 120.400 -0.143 0.000 2.615 18 K HA 0.365 4.685 4.320 -0.000 0.000 0.249 18 K C -0.845 175.574 176.600 -0.302 0.000 0.977 18 K CA -0.505 55.646 56.287 -0.227 0.000 0.833 18 K CB 2.331 34.686 32.500 -0.241 0.000 1.208 18 K HN 0.012 nan 8.250 nan 0.000 0.443 19 I N 1.010 121.398 120.570 -0.304 0.000 2.646 19 I HA 0.554 4.724 4.170 -0.000 0.000 0.299 19 I C -0.840 175.074 176.117 -0.338 0.000 1.036 19 I CA -1.148 59.989 61.300 -0.271 0.000 1.074 19 I CB 1.790 39.702 38.000 -0.147 0.000 1.258 19 I HN 0.744 nan 8.210 nan 0.000 0.430 20 M N 5.521 124.963 119.600 -0.264 0.000 2.472 20 M HA 0.408 4.888 4.480 -0.000 0.000 0.331 20 M C -0.666 175.636 176.300 0.002 0.000 1.170 20 M CA -0.372 54.874 55.300 -0.091 0.000 1.009 20 M CB 1.838 34.502 32.600 0.107 0.000 1.672 20 M HN 0.943 nan 8.290 nan 0.000 0.453 21 C N 4.630 123.963 119.300 0.055 0.000 2.676 21 C HA 0.271 4.731 4.460 -0.000 0.000 0.416 21 C C 1.184 176.203 174.990 0.047 0.000 1.299 21 C CA -0.323 58.720 59.018 0.043 0.000 2.048 21 C CB -0.296 27.476 27.740 0.053 0.000 2.713 21 C HN 0.918 nan 8.230 nan 0.000 0.624 22 I N 2.320 122.911 120.570 0.034 0.000 4.770 22 I HA 0.326 4.496 4.170 -0.000 0.000 0.327 22 I C 0.577 176.714 176.117 0.033 0.000 1.271 22 I CA 0.454 61.774 61.300 0.033 0.000 1.320 22 I CB -0.495 37.519 38.000 0.023 0.000 1.319 22 I HN 0.657 nan 8.210 nan 0.000 0.462 23 R N -0.441 120.079 120.500 0.033 0.000 2.709 23 R HA 0.478 4.818 4.340 -0.000 0.000 0.270 23 R C -1.802 174.522 176.300 0.039 0.000 1.038 23 R CA -0.375 55.747 56.100 0.036 0.000 0.872 23 R CB 1.953 32.270 30.300 0.028 0.000 1.259 23 R HN -0.247 nan 8.270 nan 0.000 0.473 24 V N 5.404 125.345 119.914 0.045 0.000 2.326 24 V HA 0.405 4.525 4.120 -0.000 0.000 0.281 24 V C -0.319 175.799 176.094 0.040 0.000 1.015 24 V CA -0.593 61.736 62.300 0.049 0.000 0.823 24 V CB 1.098 32.961 31.823 0.066 0.000 1.009 24 V HN 0.744 nan 8.190 nan 0.000 0.436 25 L N 7.555 128.802 121.223 0.040 0.000 3.053 25 L HA 0.136 4.476 4.340 -0.000 0.000 0.244 25 L C 1.164 178.057 176.870 0.039 0.000 1.430 25 L CA 0.511 55.373 54.840 0.038 0.000 1.143 25 L CB -0.940 41.144 42.059 0.042 0.000 1.539 25 L HN 0.683 nan 8.230 nan 0.000 0.442 26 K N -0.195 120.225 120.400 0.033 0.000 4.324 26 K HA 0.408 4.728 4.320 -0.000 0.000 0.228 26 K C 1.188 177.798 176.600 0.017 0.000 1.063 26 K CA -0.132 56.172 56.287 0.028 0.000 1.901 26 K CB -0.242 32.273 32.500 0.026 0.000 2.896 26 K HN 0.247 nan 8.250 nan 0.000 0.708 27 G N 0.655 109.460 108.800 0.008 0.000 2.418 27 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.276 27 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.276 27 G C 0.977 175.880 174.900 0.003 0.000 1.442 27 G CA 0.500 45.602 45.100 0.003 0.000 1.066 27 G HN 0.500 nan 8.290 nan 0.000 0.553 28 S N -0.908 114.792 115.700 -0.000 0.000 2.453 28 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 28 S C 0.866 175.466 174.600 0.000 0.000 1.005 28 S CA 1.111 59.311 58.200 0.001 0.000 0.949 28 S CB -0.156 63.044 63.200 -0.001 0.000 0.774 28 S HN 0.727 nan 8.310 nan 0.000 0.510 29 N N 0.686 119.383 118.700 -0.006 0.000 2.604 29 N HA 0.454 5.194 4.740 -0.000 0.000 0.284 29 N C -0.639 174.857 175.510 -0.023 0.000 1.716 29 N CA -0.053 52.991 53.050 -0.010 0.000 0.859 29 N CB 0.084 38.563 38.487 -0.013 0.000 1.403 29 N HN 0.348 nan 8.380 nan 0.000 0.501 30 A N 0.493 123.304 122.820 -0.016 0.000 2.545 30 A HA 0.132 4.452 4.320 -0.000 0.000 0.253 30 A C 1.481 179.037 177.584 -0.046 0.000 1.074 30 A CA 0.012 52.031 52.037 -0.030 0.000 0.760 30 A CB 0.480 19.480 19.000 -0.001 0.000 1.005 30 A HN 0.365 nan 8.150 nan 0.000 0.506 31 K N 2.396 122.707 120.400 -0.148 0.000 2.001 31 K HA 0.000 4.320 4.320 -0.000 0.000 0.208 31 K C 0.060 176.621 176.600 -0.064 0.000 1.048 31 K CA 1.725 57.850 56.287 -0.270 0.000 0.932 31 K CB -0.239 31.849 32.500 -0.686 0.000 0.715 31 K HN 0.812 nan 8.250 nan 0.000 0.437 32 Y N -2.101 118.211 120.300 0.020 0.000 2.773 32 Y HA 0.672 5.222 4.550 -0.000 0.000 0.323 32 Y C -0.738 175.177 175.900 0.025 0.000 1.183 32 Y CA -1.820 56.293 58.100 0.022 0.000 1.144 32 Y CB 1.782 40.255 38.460 0.022 0.000 1.340 32 Y HN -0.098 nan 8.280 nan 0.000 0.531 33 A N 0.576 123.529 122.820 0.223 0.000 2.449 33 A HA 0.691 5.011 4.320 -0.000 0.000 0.302 33 A C -0.985 176.666 177.584 0.111 0.000 1.048 33 A CA -0.524 51.589 52.037 0.127 0.000 0.708 33 A CB 1.926 20.979 19.000 0.089 0.000 1.274 33 A HN 0.561 nan 8.150 nan 0.000 0.410 34 T N 0.001 114.611 114.554 0.094 0.000 2.864 34 T HA 0.577 4.927 4.350 -0.000 0.000 0.289 34 T C -0.255 174.490 174.700 0.075 0.000 1.082 34 T CA 0.184 62.336 62.100 0.087 0.000 1.009 34 T CB 1.147 70.071 68.868 0.094 0.000 1.234 34 T HN 1.908 nan 8.240 nan 0.000 0.526 35 V N 1.530 121.493 119.914 0.081 0.000 2.678 35 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 35 V C 1.399 177.544 176.094 0.084 0.000 1.086 35 V CA 0.880 63.224 62.300 0.072 0.000 1.246 35 V CB -0.395 31.494 31.823 0.109 0.000 0.861 35 V HN 1.594 nan 8.190 nan 0.000 0.491 36 G N 2.524 111.362 108.800 0.064 0.000 2.194 36 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.236 36 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.236 36 G C -0.113 174.912 174.900 0.209 0.000 0.987 36 G CA 0.168 45.372 45.100 0.174 0.000 0.635 36 G HN 0.891 nan 8.290 nan 0.000 0.520 37 D N 0.384 120.846 120.400 0.103 0.000 2.177 37 D HA 0.491 5.131 4.640 -0.000 0.000 0.247 37 D C 0.148 176.485 176.300 0.061 0.000 1.063 37 D CA -0.153 53.910 54.000 0.104 0.000 0.867 37 D CB 2.415 43.264 40.800 0.080 0.000 1.168 37 D HN 0.164 nan 8.370 nan 0.000 0.445 38 V N 3.811 123.783 119.914 0.096 0.000 2.567 38 V HA 0.565 4.685 4.120 -0.000 0.000 0.289 38 V C -0.001 176.118 176.094 0.041 0.000 1.049 38 V CA -0.207 62.129 62.300 0.059 0.000 0.969 38 V CB 1.046 32.939 31.823 0.117 0.000 0.995 38 V HN 0.500 nan 8.190 nan 0.000 0.471 39 I N 4.256 124.837 120.570 0.017 0.000 3.102 39 I HA 0.707 4.877 4.170 -0.000 0.000 0.310 39 I C -1.299 174.824 176.117 0.010 0.000 1.246 39 I CA -0.836 60.476 61.300 0.020 0.000 0.979 39 I CB 2.247 40.258 38.000 0.019 0.000 1.267 39 I HN 0.371 nan 8.210 nan 0.000 0.451 40 V N 2.609 122.531 119.914 0.014 0.000 2.973 40 V HA 0.975 5.095 4.120 -0.000 0.000 0.314 40 V C 0.382 176.477 176.094 0.002 0.000 1.066 40 V CA 0.131 62.435 62.300 0.007 0.000 1.021 40 V CB 1.362 33.193 31.823 0.012 0.000 1.076 40 V HN 1.096 nan 8.190 nan 0.000 0.462 41 A N 1.360 124.176 122.820 -0.006 0.000 2.586 41 A HA 0.710 5.030 4.320 -0.000 0.000 0.291 41 A C -0.835 176.736 177.584 -0.022 0.000 1.062 41 A CA -0.356 51.672 52.037 -0.015 0.000 0.666 41 A CB 1.640 20.619 19.000 -0.034 0.000 1.281 41 A HN 0.716 nan 8.150 nan 0.000 0.421 42 S N -0.142 115.542 115.700 -0.028 0.000 2.525 42 S HA 0.588 5.058 4.470 -0.000 0.000 0.290 42 S C -0.522 174.037 174.600 -0.069 0.000 1.152 42 S CA -0.390 57.792 58.200 -0.030 0.000 1.072 42 S CB 0.932 64.127 63.200 -0.007 0.000 1.027 42 S HN 1.174 nan 8.310 nan 0.000 0.500 43 V N 6.877 126.753 119.914 -0.063 0.000 2.389 43 V HA 0.295 4.415 4.120 -0.000 0.000 0.264 43 V C 0.881 176.922 176.094 -0.089 0.000 1.049 43 V CA -0.311 61.936 62.300 -0.087 0.000 0.932 43 V CB 0.923 32.708 31.823 -0.062 0.000 1.011 43 V HN 0.815 nan 8.190 nan 0.000 0.475 44 K N 2.909 123.220 120.400 -0.149 0.000 2.379 44 K HA 0.264 4.584 4.320 -0.000 0.000 0.194 44 K C 0.492 177.044 176.600 -0.080 0.000 1.031 44 K CA 0.327 56.546 56.287 -0.112 0.000 1.037 44 K CB 0.683 33.069 32.500 -0.190 0.000 0.824 44 K HN 0.775 nan 8.250 nan 0.000 0.516 45 E N -0.412 119.728 120.200 -0.099 0.000 2.481 45 E HA 0.450 4.800 4.350 -0.000 0.000 0.301 45 E C -1.985 174.575 176.600 -0.068 0.000 0.948 45 E CA -0.330 56.031 56.400 -0.066 0.000 0.804 45 E CB 1.657 31.322 29.700 -0.058 0.000 1.265 45 E HN 0.041 nan 8.360 nan 0.000 0.406 46 A N 3.731 126.521 122.820 -0.050 0.000 2.549 46 A HA 0.620 4.940 4.320 -0.000 0.000 0.297 46 A C -1.182 176.379 177.584 -0.038 0.000 1.061 46 A CA -0.749 51.260 52.037 -0.048 0.000 0.690 46 A CB 1.127 20.100 19.000 -0.044 0.000 1.287 46 A HN 0.591 nan 8.150 nan 0.000 0.402 47 I N 1.927 122.473 120.570 -0.041 0.000 2.754 47 I HA 0.399 4.569 4.170 -0.000 0.000 0.285 47 I C -1.978 174.124 176.117 -0.025 0.000 1.166 47 I CA -1.228 60.051 61.300 -0.034 0.000 1.417 47 I CB 0.383 38.358 38.000 -0.040 0.000 1.382 47 I HN 0.479 nan 8.210 nan 0.000 0.588 48 P HA -0.077 nan 4.420 nan 0.000 0.268 48 P C -0.335 176.958 177.300 -0.013 0.000 1.189 48 P CA 0.264 63.355 63.100 -0.015 0.000 0.771 48 P CB 0.183 31.876 31.700 -0.013 0.000 0.822 49 R N -0.165 120.329 120.500 -0.010 0.000 3.930 49 R HA -0.229 4.111 4.340 -0.000 0.000 0.297 49 R C 0.176 176.472 176.300 -0.007 0.000 1.252 49 R CA 1.275 57.371 56.100 -0.007 0.000 0.887 49 R CB -2.351 27.946 30.300 -0.005 0.000 1.242 49 R HN 0.574 nan 8.270 nan 0.000 0.546 50 G N -0.505 108.289 108.800 -0.010 0.000 2.415 50 G HA2 0.491 4.451 3.960 -0.000 0.000 0.269 50 G HA3 0.491 4.451 3.960 -0.000 0.000 0.269 50 G C 1.295 176.191 174.900 -0.008 0.000 1.209 50 G CA 0.014 45.109 45.100 -0.008 0.000 0.835 50 G HN 0.470 nan 8.290 nan 0.000 0.534 51 A N 1.712 124.530 122.820 -0.003 0.000 1.900 51 A HA -0.227 4.093 4.320 -0.000 0.000 0.250 51 A C 1.430 179.009 177.584 -0.007 0.000 2.132 51 A CA 2.145 54.180 52.037 -0.003 0.000 0.861 51 A CB -1.477 17.523 19.000 0.000 0.000 0.830 51 A HN 1.235 nan 8.150 nan 0.000 0.499 52 V N 0.637 120.545 119.914 -0.011 0.000 2.530 52 V HA 0.437 4.557 4.120 -0.000 0.000 0.282 52 V C -0.015 176.067 176.094 -0.020 0.000 1.048 52 V CA -0.339 61.952 62.300 -0.016 0.000 0.997 52 V CB 0.964 32.774 31.823 -0.021 0.000 0.987 52 V HN 0.578 nan 8.190 nan 0.000 0.477 53 K N 2.626 123.015 120.400 -0.019 0.000 2.139 53 K HA 0.548 4.868 4.320 -0.000 0.000 0.243 53 K C -0.072 176.514 176.600 -0.024 0.000 0.983 53 K CA -0.847 55.429 56.287 -0.019 0.000 0.890 53 K CB 0.828 33.320 32.500 -0.014 0.000 1.090 53 K HN 0.652 nan 8.250 nan 0.000 0.445 54 E N 0.049 120.235 120.200 -0.023 0.000 2.438 54 E HA 0.168 4.518 4.350 -0.000 0.000 0.261 54 E C 0.781 177.369 176.600 -0.019 0.000 1.103 54 E CA 1.110 57.494 56.400 -0.026 0.000 0.959 54 E CB 0.242 29.930 29.700 -0.020 0.000 0.958 54 E HN 0.700 nan 8.360 nan 0.000 0.447 55 G N 2.493 111.281 108.800 -0.020 0.000 5.259 55 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.288 55 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.288 55 G C -0.652 174.239 174.900 -0.015 0.000 1.534 55 G CA -0.020 45.072 45.100 -0.012 0.000 1.031 55 G HN 0.691 nan 8.290 nan 0.000 0.724 56 D N 1.405 121.797 120.400 -0.014 0.000 5.509 56 D HA 0.151 4.791 4.640 -0.000 0.000 0.121 56 D C 0.857 177.148 176.300 -0.015 0.000 0.991 56 D CA 1.117 55.109 54.000 -0.013 0.000 0.640 56 D CB 0.128 40.919 40.800 -0.016 0.000 1.258 56 D HN 0.777 nan 8.370 nan 0.000 0.696 57 V N 2.694 122.603 119.914 -0.009 0.000 2.530 57 V HA 0.435 4.555 4.120 -0.000 0.000 0.282 57 V C 0.839 176.927 176.094 -0.009 0.000 1.048 57 V CA -0.461 61.834 62.300 -0.008 0.000 0.997 57 V CB 1.228 33.051 31.823 -0.001 0.000 0.987 57 V HN 0.484 nan 8.190 nan 0.000 0.477 58 V N 2.040 121.946 119.914 -0.013 0.000 3.114 58 V HA 0.678 4.798 4.120 -0.000 0.000 0.308 58 V C -0.793 175.294 176.094 -0.011 0.000 1.168 58 V CA -1.243 61.049 62.300 -0.013 0.000 1.015 58 V CB 2.250 34.061 31.823 -0.021 0.000 1.050 58 V HN 0.745 nan 8.190 nan 0.000 0.433 59 K N 1.594 121.990 120.400 -0.007 0.000 2.130 59 K HA 0.898 5.218 4.320 -0.000 0.000 0.268 59 K C -0.338 176.249 176.600 -0.022 0.000 0.983 59 K CA -0.040 56.244 56.287 -0.005 0.000 0.893 59 K CB 1.859 34.365 32.500 0.011 0.000 1.066 59 K HN 1.275 nan 8.250 nan 0.000 0.450 60 A N 1.419 124.218 122.820 -0.035 0.000 2.609 60 A HA 0.515 4.835 4.320 -0.000 0.000 0.291 60 A C -1.722 175.797 177.584 -0.108 0.000 1.096 60 A CA -0.709 51.284 52.037 -0.073 0.000 0.684 60 A CB 1.806 20.764 19.000 -0.071 0.000 1.282 60 A HN 0.436 nan 8.150 nan 0.000 0.412 61 V N 1.798 121.592 119.914 -0.200 0.000 2.459 61 V HA 0.587 4.707 4.120 -0.000 0.000 0.295 61 V C -0.242 175.721 176.094 -0.219 0.000 1.029 61 V CA -0.474 61.647 62.300 -0.299 0.000 0.874 61 V CB 1.439 32.823 31.823 -0.732 0.000 0.985 61 V HN 0.939 nan 8.190 nan 0.000 0.438 62 V N 6.867 126.698 119.914 -0.138 0.000 2.740 62 V HA 0.187 4.307 4.120 -0.000 0.000 0.303 62 V C 1.082 177.114 176.094 -0.102 0.000 1.054 62 V CA 0.890 63.139 62.300 -0.085 0.000 1.106 62 V CB 1.096 32.905 31.823 -0.023 0.000 0.957 62 V HN 1.094 nan 8.190 nan 0.000 0.486 63 V N 2.142 121.996 119.914 -0.099 0.000 3.392 63 V HA 0.512 4.632 4.120 -0.000 0.000 0.294 63 V C 0.389 176.387 176.094 -0.160 0.000 1.561 63 V CA 0.008 62.240 62.300 -0.113 0.000 1.056 63 V CB 0.055 31.790 31.823 -0.148 0.000 0.882 63 V HN 0.863 nan 8.190 nan 0.000 0.440 64 R N -0.042 120.383 120.500 -0.125 0.000 2.680 64 R HA 0.705 5.045 4.340 -0.000 0.000 0.269 64 R C -1.255 175.097 176.300 0.087 0.000 1.026 64 R CA 0.326 56.348 56.100 -0.130 0.000 0.889 64 R CB 2.110 32.139 30.300 -0.453 0.000 1.241 64 R HN 0.350 nan 8.270 nan 0.000 0.463 65 T N -0.563 114.159 114.554 0.280 0.000 2.840 65 T HA 0.283 4.633 4.350 -0.000 0.000 0.317 65 T C -0.089 174.722 174.700 0.185 0.000 1.401 65 T CA -0.720 61.484 62.100 0.174 0.000 1.028 65 T CB 1.854 70.797 68.868 0.125 0.000 1.317 65 T HN 0.510 nan 8.240 nan 0.000 0.495 66 K N 0.573 121.032 120.400 0.099 0.000 2.137 66 K HA 0.092 4.412 4.320 -0.000 0.000 0.202 66 K C 0.580 177.202 176.600 0.036 0.000 1.052 66 K CA 0.334 56.663 56.287 0.069 0.000 0.961 66 K CB -0.088 32.436 32.500 0.041 0.000 0.741 66 K HN 0.311 nan 8.250 nan 0.000 0.452 67 K N 4.041 124.458 120.400 0.029 0.000 2.315 67 K HA -0.059 4.261 4.320 -0.000 0.000 0.281 67 K C -0.303 176.305 176.600 0.015 0.000 1.086 67 K CA 0.145 56.440 56.287 0.013 0.000 1.042 67 K CB -0.213 32.292 32.500 0.008 0.000 0.949 67 K HN 0.100 nan 8.250 nan 0.000 0.450 68 E N 3.841 124.035 120.200 -0.009 0.000 2.953 68 E HA -0.214 4.136 4.350 -0.000 0.000 0.283 68 E C -0.306 176.287 176.600 -0.012 0.000 0.931 68 E CA 0.883 57.264 56.400 -0.032 0.000 0.979 68 E CB 0.126 29.805 29.700 -0.035 0.000 0.976 68 E HN 0.485 nan 8.360 nan 0.000 0.486 69 I N 2.053 122.606 120.570 -0.029 0.000 2.354 69 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 69 I C 0.503 176.615 176.117 -0.008 0.000 0.989 69 I CA -0.719 60.582 61.300 0.001 0.000 1.188 69 I CB 1.197 39.208 38.000 0.019 0.000 1.342 69 I HN 0.213 nan 8.210 nan 0.000 0.457 70 K N 6.561 126.966 120.400 0.007 0.000 2.211 70 K HA 0.490 4.810 4.320 -0.000 0.000 0.275 70 K C -0.586 176.020 176.600 0.010 0.000 1.024 70 K CA -0.904 55.385 56.287 0.004 0.000 0.887 70 K CB 1.275 33.780 32.500 0.008 0.000 1.084 70 K HN 0.375 nan 8.250 nan 0.000 0.463 71 R N 2.539 123.041 120.500 0.005 0.000 2.500 71 R HA 0.171 4.511 4.340 -0.000 0.000 0.277 71 R C -1.708 174.597 176.300 0.008 0.000 1.026 71 R CA -2.117 53.988 56.100 0.009 0.000 1.058 71 R CB 0.430 30.733 30.300 0.006 0.000 1.078 71 R HN 0.471 nan 8.270 nan 0.000 0.509 72 P HA -0.097 nan 4.420 nan 0.000 0.239 72 P C -0.053 177.250 177.300 0.006 0.000 1.184 72 P CA 0.874 63.979 63.100 0.008 0.000 0.760 72 P CB 0.118 31.824 31.700 0.010 0.000 0.884 73 D N -2.110 118.292 120.400 0.004 0.000 2.340 73 D HA 0.201 4.841 4.640 -0.000 0.000 0.217 73 D C 1.426 177.726 176.300 0.000 0.000 1.081 73 D CA 0.287 54.288 54.000 0.003 0.000 0.842 73 D CB -0.488 40.314 40.800 0.003 0.000 0.934 73 D HN 0.155 nan 8.370 nan 0.000 0.511 74 G N -0.156 108.644 108.800 -0.000 0.000 2.195 74 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 74 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 74 G C 0.456 175.353 174.900 -0.006 0.000 0.984 74 G CA 0.333 45.432 45.100 -0.002 0.000 0.633 74 G HN 0.862 nan 8.290 nan 0.000 0.525 75 S N -0.296 115.399 115.700 -0.008 0.000 2.713 75 S HA 0.968 5.438 4.470 -0.000 0.000 0.283 75 S C 0.123 174.711 174.600 -0.020 0.000 1.161 75 S CA 0.636 58.827 58.200 -0.015 0.000 0.999 75 S CB 2.524 65.715 63.200 -0.016 0.000 1.039 75 S HN 2.043 nan 8.310 nan 0.000 0.548 76 A N 0.400 123.200 122.820 -0.034 0.000 2.583 76 A HA 0.883 5.203 4.320 -0.000 0.000 0.289 76 A C -1.195 176.340 177.584 -0.083 0.000 1.151 76 A CA -0.871 51.138 52.037 -0.047 0.000 0.695 76 A CB 1.229 20.205 19.000 -0.040 0.000 1.290 76 A HN 1.335 nan 8.150 nan 0.000 0.419 77 I N -0.033 120.462 120.570 -0.124 0.000 2.743 77 I HA 0.615 4.785 4.170 -0.000 0.000 0.292 77 I C -1.479 174.448 176.117 -0.316 0.000 1.343 77 I CA -0.605 60.557 61.300 -0.230 0.000 1.038 77 I CB 1.803 39.638 38.000 -0.275 0.000 1.311 77 I HN 0.969 nan 8.210 nan 0.000 0.426 78 R N 5.141 125.413 120.500 -0.381 0.000 2.604 78 R HA 0.630 4.970 4.340 -0.000 0.000 0.281 78 R C -2.108 173.959 176.300 -0.388 0.000 1.020 78 R CA -0.675 55.221 56.100 -0.341 0.000 0.899 78 R CB 1.472 31.697 30.300 -0.125 0.000 1.205 78 R HN 0.332 nan 8.270 nan 0.000 0.450 79 F N 0.600 120.554 119.950 0.007 0.000 2.457 79 F HA 0.313 4.840 4.527 0.000 0.000 0.330 79 F C 1.087 176.890 175.800 0.004 0.000 1.069 79 F CA -0.786 57.218 58.000 0.007 0.000 1.009 79 F CB 0.945 39.950 39.000 0.008 0.000 1.276 79 F HN 0.532 nan 8.300 nan 0.000 0.492 80 D N -0.332 120.201 120.400 0.221 0.000 2.317 80 D HA 0.008 4.648 4.640 -0.000 0.000 0.211 80 D C -0.221 176.135 176.300 0.093 0.000 0.966 80 D CA 1.119 55.188 54.000 0.115 0.000 0.876 80 D CB -0.348 40.501 40.800 0.082 0.000 0.927 80 D HN 0.591 nan 8.370 nan 0.000 0.519 81 D N -1.583 118.880 120.400 0.105 0.000 2.579 81 D HA 0.275 4.915 4.640 -0.000 0.000 0.257 81 D C -1.070 175.258 176.300 0.047 0.000 1.176 81 D CA -0.903 53.132 54.000 0.057 0.000 0.914 81 D CB 0.335 41.150 40.800 0.024 0.000 1.431 81 D HN -0.352 nan 8.370 nan 0.000 0.454 82 N N -0.558 118.159 118.700 0.028 0.000 2.426 82 N HA 0.695 5.435 4.740 -0.000 0.000 0.275 82 N C -1.019 174.477 175.510 -0.024 0.000 1.019 82 N CA -0.453 52.605 53.050 0.014 0.000 0.941 82 N CB 1.790 40.292 38.487 0.026 0.000 1.123 82 N HN 0.675 nan 8.380 nan 0.000 0.486 83 A N 0.849 123.633 122.820 -0.061 0.000 2.527 83 A HA 0.984 5.304 4.320 -0.000 0.000 0.293 83 A C -1.165 176.365 177.584 -0.089 0.000 1.117 83 A CA -0.537 51.451 52.037 -0.082 0.000 0.723 83 A CB 1.463 20.397 19.000 -0.110 0.000 1.313 83 A HN 0.717 nan 8.150 nan 0.000 0.411 84 A N -0.740 122.028 122.820 -0.088 0.000 2.557 84 A HA 0.745 5.065 4.320 -0.000 0.000 0.292 84 A C -1.730 175.798 177.584 -0.093 0.000 1.139 84 A CA -0.367 51.610 52.037 -0.100 0.000 0.665 84 A CB 0.728 19.674 19.000 -0.091 0.000 1.285 84 A HN 1.582 nan 8.150 nan 0.000 0.433 85 V N 0.986 120.832 119.914 -0.114 0.000 2.540 85 V HA 0.405 4.525 4.120 -0.000 0.000 0.302 85 V C -0.695 175.348 176.094 -0.085 0.000 1.035 85 V CA -0.380 61.866 62.300 -0.090 0.000 0.873 85 V CB 1.416 33.179 31.823 -0.101 0.000 0.992 85 V HN 0.671 nan 8.190 nan 0.000 0.428 86 I N 6.266 126.804 120.570 -0.054 0.000 2.692 86 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 86 I C 0.243 176.340 176.117 -0.034 0.000 1.159 86 I CA 0.766 62.041 61.300 -0.043 0.000 1.423 86 I CB 0.243 38.225 38.000 -0.030 0.000 1.380 86 I HN 0.575 nan 8.210 nan 0.000 0.580 87 I N 2.143 122.699 120.570 -0.025 0.000 3.191 87 I HA 0.653 4.823 4.170 -0.000 0.000 0.313 87 I C -0.737 175.387 176.117 0.011 0.000 1.193 87 I CA -1.095 60.203 61.300 -0.002 0.000 0.968 87 I CB 2.220 40.223 38.000 0.004 0.000 1.262 87 I HN 0.633 nan 8.210 nan 0.000 0.456 88 N N 0.894 119.608 118.700 0.024 0.000 2.593 88 N HA 0.331 5.071 4.740 -0.000 0.000 0.304 88 N C 0.008 175.538 175.510 0.033 0.000 1.296 88 N CA -0.768 52.296 53.050 0.023 0.000 0.950 88 N CB 0.033 38.533 38.487 0.021 0.000 1.127 88 N HN 0.584 nan 8.380 nan 0.000 0.587 89 N N -1.214 117.503 118.700 0.028 0.000 2.467 89 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 89 N C 0.247 175.778 175.510 0.035 0.000 1.106 89 N CA 0.507 53.575 53.050 0.031 0.000 0.892 89 N CB 0.002 38.502 38.487 0.021 0.000 0.969 89 N HN 0.524 nan 8.380 nan 0.000 0.454 90 Q N 0.340 120.161 119.800 0.036 0.000 2.319 90 Q HA 0.255 4.595 4.340 -0.000 0.000 0.202 90 Q C 0.072 176.105 176.000 0.056 0.000 0.896 90 Q CA -0.178 55.646 55.803 0.034 0.000 0.942 90 Q CB 0.240 28.993 28.738 0.026 0.000 1.083 90 Q HN 0.070 nan 8.270 nan 0.000 0.510 91 L N 0.709 121.981 121.223 0.082 0.000 3.730 91 L HA -0.226 4.114 4.340 -0.000 0.000 0.410 91 L C -0.890 176.082 176.870 0.170 0.000 1.234 91 L CA 0.982 55.914 54.840 0.153 0.000 0.911 91 L CB -2.546 39.635 42.059 0.202 0.000 1.942 91 L HN 0.357 nan 8.230 nan 0.000 0.860 92 E N 1.520 121.779 120.200 0.099 0.000 2.199 92 E HA 0.453 4.803 4.350 -0.000 0.000 0.269 92 E C -2.075 174.554 176.600 0.049 0.000 0.899 92 E CA -2.091 54.359 56.400 0.083 0.000 0.772 92 E CB 1.582 31.315 29.700 0.055 0.000 1.155 92 E HN 0.004 nan 8.360 nan 0.000 0.408 93 P HA -0.126 nan 4.420 nan 0.000 0.257 93 P C 0.026 177.333 177.300 0.011 0.000 1.162 93 P CA 0.555 63.662 63.100 0.011 0.000 0.762 93 P CB 0.721 32.424 31.700 0.004 0.000 0.753 94 R N 2.800 123.304 120.500 0.007 0.000 2.066 94 R HA -0.000 4.340 4.340 -0.000 0.000 0.232 94 R C 1.476 177.781 176.300 0.008 0.000 1.131 94 R CA 1.325 57.430 56.100 0.008 0.000 0.955 94 R CB -0.384 29.919 30.300 0.004 0.000 0.851 94 R HN 0.533 nan 8.270 nan 0.000 0.432 95 G N 1.080 109.887 108.800 0.011 0.000 2.356 95 G HA2 0.245 4.205 3.960 -0.000 0.000 0.298 95 G HA3 0.245 4.205 3.960 -0.000 0.000 0.298 95 G C -0.241 174.667 174.900 0.014 0.000 1.145 95 G CA -0.533 44.578 45.100 0.018 0.000 0.850 95 G HN 0.180 nan 8.290 nan 0.000 0.487 96 T N -0.141 114.418 114.554 0.009 0.000 2.926 96 T HA 0.410 4.760 4.350 -0.000 0.000 0.307 96 T C 0.392 175.073 174.700 -0.031 0.000 1.059 96 T CA -0.233 61.861 62.100 -0.010 0.000 1.122 96 T CB 0.761 69.623 68.868 -0.011 0.000 0.972 96 T HN 1.220 nan 8.240 nan 0.000 0.545 97 R N 0.019 120.472 120.500 -0.078 0.000 1.082 97 R HA -0.073 4.267 4.340 -0.000 0.000 0.424 97 R C -0.882 175.279 176.300 -0.233 0.000 1.359 97 R CA 0.410 56.401 56.100 -0.182 0.000 1.252 97 R CB -1.327 28.842 30.300 -0.219 0.000 3.555 97 R HN 1.350 nan 8.270 nan 0.000 0.502 98 V N 1.796 121.504 119.914 -0.344 0.000 3.158 98 V HA 0.989 5.109 4.120 -0.000 0.000 0.315 98 V C -0.484 175.263 176.094 -0.577 0.000 1.148 98 V CA -0.699 61.451 62.300 -0.251 0.000 1.042 98 V CB 2.006 33.772 31.823 -0.094 0.000 1.101 98 V HN 0.565 nan 8.190 nan 0.000 0.448 99 F N -0.381 119.539 119.950 -0.050 0.000 2.640 99 F HA 0.918 5.445 4.527 -0.000 0.000 0.324 99 F C 0.833 176.595 175.800 -0.064 0.000 1.077 99 F CA -0.008 57.964 58.000 -0.047 0.000 0.965 99 F CB 1.769 40.743 39.000 -0.043 0.000 1.351 99 F HN 1.250 nan 8.300 nan 0.000 0.487 100 G N 1.181 110.064 108.800 0.138 0.000 2.915 100 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.337 100 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.337 100 G C -3.156 171.730 174.900 -0.023 0.000 1.477 100 G CA -1.357 43.764 45.100 0.036 0.000 0.916 100 G HN 0.449 nan 8.290 nan 0.000 0.550 101 P HA 0.539 nan 4.420 nan 0.000 0.274 101 P C -0.056 177.150 177.300 -0.156 0.000 1.256 101 P CA 0.162 63.240 63.100 -0.035 0.000 0.795 101 P CB 1.283 33.036 31.700 0.088 0.000 1.038 102 V N -3.285 116.594 119.914 -0.058 0.000 2.932 102 V HA 0.829 4.949 4.120 -0.000 0.000 0.307 102 V C -0.594 175.560 176.094 0.100 0.000 1.147 102 V CA -1.425 60.829 62.300 -0.076 0.000 0.951 102 V CB 1.307 33.099 31.823 -0.051 0.000 1.031 102 V HN 0.676 nan 8.190 nan 0.000 0.426 103 A N 4.076 126.996 122.820 0.166 0.000 2.483 103 A HA 0.467 4.787 4.320 -0.000 0.000 0.238 103 A C 1.151 178.818 177.584 0.138 0.000 1.070 103 A CA 0.181 52.365 52.037 0.246 0.000 0.770 103 A CB 0.069 19.224 19.000 0.259 0.000 1.008 103 A HN 1.005 nan 8.150 nan 0.000 0.497 104 R N 0.432 121.004 120.500 0.119 0.000 2.148 104 R HA -0.102 4.238 4.340 -0.000 0.000 0.227 104 R C 1.156 177.509 176.300 0.088 0.000 1.103 104 R CA 1.348 57.500 56.100 0.087 0.000 0.983 104 R CB -0.121 30.219 30.300 0.067 0.000 0.874 104 R HN 0.819 nan 8.270 nan 0.000 0.451 105 E N 1.056 121.313 120.200 0.097 0.000 2.253 105 E HA -0.198 4.152 4.350 -0.000 0.000 0.202 105 E C 1.740 178.416 176.600 0.127 0.000 1.014 105 E CA 0.957 57.416 56.400 0.098 0.000 0.823 105 E CB -0.248 29.514 29.700 0.103 0.000 0.736 105 E HN 0.329 nan 8.360 nan 0.000 0.478 106 L N -0.364 120.945 121.223 0.144 0.000 2.046 106 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 106 L C 2.584 179.568 176.870 0.190 0.000 1.077 106 L CA 1.298 56.271 54.840 0.222 0.000 0.747 106 L CB -0.296 41.865 42.059 0.169 0.000 0.896 106 L HN 0.099 nan 8.230 nan 0.000 0.432 107 R N 0.354 120.922 120.500 0.113 0.000 2.080 107 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 107 R C 2.195 178.521 176.300 0.044 0.000 1.137 107 R CA 1.821 57.963 56.100 0.069 0.000 0.943 107 R CB -0.148 30.182 30.300 0.050 0.000 0.846 107 R HN 0.388 nan 8.270 nan 0.000 0.431 108 E N 0.112 120.342 120.200 0.050 0.000 2.136 108 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 108 E C 1.717 178.323 176.600 0.011 0.000 1.019 108 E CA 1.247 57.666 56.400 0.032 0.000 0.819 108 E CB -0.011 29.716 29.700 0.045 0.000 0.739 108 E HN 0.211 nan 8.360 nan 0.000 0.458 109 K N -0.778 119.643 120.400 0.034 0.000 2.459 109 K HA 0.041 4.361 4.320 -0.000 0.000 0.193 109 K C 1.023 177.464 176.600 -0.265 0.000 1.030 109 K CA 0.776 57.044 56.287 -0.032 0.000 1.026 109 K CB 0.932 33.516 32.500 0.140 0.000 0.809 109 K HN 0.305 nan 8.250 nan 0.000 0.504 110 G N 1.606 110.278 108.800 -0.213 0.000 2.207 110 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 110 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 110 G C -0.377 174.249 174.900 -0.457 0.000 1.053 110 G CA -0.550 44.362 45.100 -0.312 0.000 0.764 110 G HN 0.173 nan 8.290 nan 0.000 0.495 111 F N 0.692 120.645 119.950 0.005 0.000 2.438 111 F HA 0.498 5.025 4.527 -0.000 0.000 0.315 111 F C 1.698 177.498 175.800 -0.001 0.000 1.258 111 F CA -1.156 56.845 58.000 0.002 0.000 1.180 111 F CB 0.632 39.634 39.000 0.003 0.000 1.412 111 F HN 0.003 nan 8.300 nan 0.000 0.544 112 M N 0.107 119.769 119.600 0.103 0.000 2.066 112 M HA -0.182 4.298 4.480 -0.000 0.000 0.259 112 M C 2.455 178.791 176.300 0.060 0.000 1.074 112 M CA 1.618 56.956 55.300 0.063 0.000 1.114 112 M CB -0.930 31.684 32.600 0.024 0.000 1.306 112 M HN 0.354 nan 8.290 nan 0.000 0.411 113 K N 0.298 120.731 120.400 0.055 0.000 2.089 113 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 113 K C 1.899 178.518 176.600 0.032 0.000 1.048 113 K CA 1.213 57.521 56.287 0.035 0.000 0.926 113 K CB -0.041 32.478 32.500 0.031 0.000 0.714 113 K HN 0.152 nan 8.250 nan 0.000 0.448 114 I N 1.131 121.736 120.570 0.058 0.000 2.039 114 I HA -0.306 3.864 4.170 -0.000 0.000 0.233 114 I C 2.430 178.557 176.117 0.018 0.000 1.040 114 I CA 1.788 63.107 61.300 0.031 0.000 1.308 114 I CB -1.479 36.546 38.000 0.042 0.000 1.035 114 I HN 0.177 nan 8.210 nan 0.000 0.392 115 V N -0.987 118.954 119.914 0.044 0.000 2.527 115 V HA -0.283 3.837 4.120 -0.000 0.000 0.255 115 V C 2.607 178.708 176.094 0.012 0.000 1.081 115 V CA 2.257 64.576 62.300 0.032 0.000 1.092 115 V CB -1.390 30.463 31.823 0.052 0.000 0.673 115 V HN 0.439 nan 8.190 nan 0.000 0.470 116 S N 0.956 116.662 115.700 0.009 0.000 2.325 116 S HA -0.038 4.432 4.470 -0.000 0.000 0.213 116 S C 1.761 176.346 174.600 -0.025 0.000 1.031 116 S CA 1.628 59.826 58.200 -0.005 0.000 0.984 116 S CB -0.501 62.697 63.200 -0.002 0.000 0.939 116 S HN 0.560 nan 8.310 nan 0.000 0.438 117 L N 2.106 123.307 121.223 -0.036 0.000 2.349 117 L HA 0.075 4.415 4.340 -0.000 0.000 0.220 117 L C 1.319 178.135 176.870 -0.090 0.000 1.130 117 L CA 0.608 55.405 54.840 -0.071 0.000 0.791 117 L CB -0.991 41.018 42.059 -0.083 0.000 0.918 117 L HN 0.336 nan 8.230 nan 0.000 0.444 118 A N 0.789 123.574 122.820 -0.060 0.000 2.531 118 A HA 0.186 4.506 4.320 -0.000 0.000 0.236 118 A C -1.174 176.378 177.584 -0.054 0.000 1.062 118 A CA -0.583 51.420 52.037 -0.057 0.000 0.760 118 A CB -0.215 18.769 19.000 -0.026 0.000 0.995 118 A HN 0.106 nan 8.150 nan 0.000 0.501 119 P HA 0.118 nan 4.420 nan 0.000 0.257 119 P C -0.218 177.076 177.300 -0.010 0.000 1.241 119 P CA 0.595 63.671 63.100 -0.040 0.000 0.816 119 P CB 0.384 32.054 31.700 -0.050 0.000 1.150 120 E N -0.272 119.928 120.200 0.002 0.000 2.883 120 E HA 0.244 4.594 4.350 -0.000 0.000 0.355 120 E C -1.910 174.716 176.600 0.042 0.000 0.939 120 E CA -0.461 55.954 56.400 0.025 0.000 0.783 120 E CB 1.188 30.910 29.700 0.038 0.000 1.361 120 E HN -0.331 nan 8.360 nan 0.000 0.413 121 V N 5.725 125.667 119.914 0.046 0.000 2.439 121 V HA 0.520 4.640 4.120 -0.000 0.000 0.282 121 V C 0.267 176.413 176.094 0.087 0.000 1.039 121 V CA -0.227 62.113 62.300 0.066 0.000 0.913 121 V CB 0.960 32.814 31.823 0.052 0.000 0.983 121 V HN 0.641 nan 8.190 nan 0.000 0.460 122 L N 0.000 121.304 121.223 0.135 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.911 54.840 0.119 0.000 0.813 122 L CB 0.000 42.147 42.059 0.147 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502