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 3ohz_1_O 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 0.000 176.408 176.300 0.179 0.000 1.140 1 M CA 0.000 55.401 55.300 0.169 0.000 0.988 1 M CB 0.000 32.737 32.600 0.229 0.000 1.302 2 I N 3.760 124.401 120.570 0.118 0.000 2.529 2 I HA 0.403 4.573 4.170 -0.000 0.000 0.284 2 I C 0.337 176.482 176.117 0.046 0.000 1.082 2 I CA 0.592 61.933 61.300 0.068 0.000 1.406 2 I CB 1.019 39.041 38.000 0.037 0.000 1.405 2 I HN 0.872 nan 8.210 nan 0.000 0.548 3 Q N 8.276 128.070 119.800 -0.010 0.000 2.565 3 Q HA 0.538 4.878 4.340 -0.000 0.000 0.294 3 Q C -3.049 172.920 176.000 -0.052 0.000 1.005 3 Q CA -1.847 53.911 55.803 -0.074 0.000 0.771 3 Q CB 2.610 31.213 28.738 -0.225 0.000 1.486 3 Q HN 0.243 nan 8.270 nan 0.000 0.422 4 P HA -0.125 nan 4.420 nan 0.000 0.258 4 P C -0.329 176.959 177.300 -0.020 0.000 1.172 4 P CA 0.995 64.073 63.100 -0.037 0.000 0.762 4 P CB 0.623 32.298 31.700 -0.042 0.000 0.764 5 Q N -1.191 118.613 119.800 0.007 0.000 5.729 5 Q HA -0.097 4.243 4.340 -0.000 0.000 0.277 5 Q C 0.161 176.231 176.000 0.117 0.000 0.982 5 Q CA 1.284 57.119 55.803 0.054 0.000 0.819 5 Q CB -2.622 26.137 28.738 0.033 0.000 0.574 5 Q HN 0.497 nan 8.270 nan 0.000 1.031 6 T N 1.962 116.561 114.554 0.076 0.000 2.946 6 T HA 0.183 4.532 4.350 -0.000 0.000 0.311 6 T C -0.081 174.714 174.700 0.158 0.000 1.063 6 T CA 0.379 62.545 62.100 0.111 0.000 1.139 6 T CB 0.088 68.988 68.868 0.053 0.000 0.994 6 T HN 0.017 nan 8.240 nan 0.000 0.547 7 Y N 2.706 123.001 120.300 -0.008 0.000 2.328 7 Y HA 0.400 4.950 4.550 -0.000 0.000 0.337 7 Y C -0.111 175.783 175.900 -0.009 0.000 1.008 7 Y CA -1.204 56.890 58.100 -0.009 0.000 1.129 7 Y CB 0.869 39.325 38.460 -0.007 0.000 1.185 7 Y HN 0.294 nan 8.280 nan 0.000 0.476 8 L N 3.879 125.102 121.223 0.001 0.000 2.313 8 L HA 0.292 4.632 4.340 -0.000 0.000 0.283 8 L C -0.056 176.814 176.870 -0.001 0.000 1.013 8 L CA -1.059 53.779 54.840 -0.003 0.000 0.816 8 L CB 1.398 43.431 42.059 -0.044 0.000 1.236 8 L HN 0.600 nan 8.230 nan 0.000 0.419 9 E N 2.262 122.474 120.200 0.019 0.000 2.351 9 E HA 0.097 4.447 4.350 -0.000 0.000 0.266 9 E C -0.529 176.067 176.600 -0.007 0.000 1.031 9 E CA 0.063 56.471 56.400 0.013 0.000 0.911 9 E CB 0.963 30.671 29.700 0.015 0.000 0.986 9 E HN 0.324 nan 8.360 nan 0.000 0.446 10 V N 3.960 123.871 119.914 -0.006 0.000 2.408 10 V HA 0.576 4.696 4.120 -0.000 0.000 0.267 10 V C 0.004 176.122 176.094 0.039 0.000 1.047 10 V CA 0.070 62.370 62.300 0.000 0.000 0.937 10 V CB 0.674 32.494 31.823 -0.004 0.000 0.999 10 V HN 0.745 nan 8.190 nan 0.000 0.472 11 A N 5.561 128.411 122.820 0.051 0.000 3.157 11 A HA 0.668 4.988 4.320 -0.000 0.000 0.276 11 A C -0.103 177.612 177.584 0.218 0.000 1.524 11 A CA 0.024 52.147 52.037 0.142 0.000 1.236 11 A CB -0.867 18.179 19.000 0.076 0.000 1.173 11 A HN 1.167 nan 8.150 nan 0.000 0.595 12 D N -1.473 119.108 120.400 0.302 0.000 2.713 12 D HA 0.123 4.763 4.640 -0.000 0.000 0.306 12 D C -0.346 176.193 176.300 0.398 0.000 1.299 12 D CA -0.525 53.617 54.000 0.236 0.000 0.823 12 D CB 0.004 40.829 40.800 0.042 0.000 1.353 12 D HN 0.009 nan 8.370 nan 0.000 0.447 13 N N -1.149 117.707 118.700 0.259 0.000 2.327 13 N HA 0.069 4.809 4.740 -0.000 0.000 0.231 13 N C 0.428 176.005 175.510 0.112 0.000 1.130 13 N CA -0.173 53.030 53.050 0.254 0.000 0.845 13 N CB -0.065 38.558 38.487 0.228 0.000 1.073 13 N HN 0.377 nan 8.380 nan 0.000 0.496 14 T N -0.017 114.586 114.554 0.082 0.000 2.721 14 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 14 T C 1.491 176.215 174.700 0.039 0.000 1.038 14 T CA 2.479 64.605 62.100 0.045 0.000 1.145 14 T CB -0.449 68.438 68.868 0.032 0.000 0.858 14 T HN 0.678 nan 8.240 nan 0.000 0.459 15 G N 0.468 109.296 108.800 0.047 0.000 2.284 15 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.216 15 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.216 15 G C 0.306 175.215 174.900 0.015 0.000 1.009 15 G CA -0.018 45.099 45.100 0.028 0.000 0.625 15 G HN 0.944 nan 8.290 nan 0.000 0.501 16 A N 0.689 123.517 122.820 0.012 0.000 2.454 16 A HA 0.688 5.008 4.320 -0.000 0.000 0.260 16 A C 1.429 179.014 177.584 0.000 0.000 1.106 16 A CA 0.728 52.765 52.037 0.000 0.000 0.780 16 A CB 0.456 19.451 19.000 -0.009 0.000 1.044 16 A HN 0.250 nan 8.150 nan 0.000 0.498 17 R N 1.103 121.601 120.500 -0.005 0.000 2.075 17 R HA 0.168 4.508 4.340 -0.000 0.000 0.220 17 R C 0.075 176.374 176.300 -0.001 0.000 1.118 17 R CA 1.301 57.397 56.100 -0.006 0.000 0.986 17 R CB -0.240 30.056 30.300 -0.006 0.000 0.884 17 R HN 0.773 nan 8.270 nan 0.000 0.439 18 K N -0.007 120.392 120.400 -0.001 0.000 2.426 18 K HA 0.502 4.821 4.320 -0.000 0.000 0.251 18 K C -0.810 175.728 176.600 -0.103 0.000 0.941 18 K CA -0.616 55.665 56.287 -0.009 0.000 0.808 18 K CB 2.578 35.131 32.500 0.088 0.000 1.265 18 K HN -0.044 nan 8.250 nan 0.000 0.432 19 I N -1.971 118.486 120.570 -0.189 0.000 2.969 19 I HA 0.533 4.703 4.170 -0.000 0.000 0.307 19 I C -0.987 174.842 176.117 -0.480 0.000 1.149 19 I CA -1.006 60.122 61.300 -0.287 0.000 1.008 19 I CB 2.162 40.066 38.000 -0.161 0.000 1.232 19 I HN 0.408 nan 8.210 nan 0.000 0.435 20 M N 4.548 123.867 119.600 -0.468 0.000 2.023 20 M HA 0.306 4.786 4.480 -0.000 0.000 0.325 20 M C -0.696 175.486 176.300 -0.196 0.000 0.963 20 M CA -0.565 54.455 55.300 -0.467 0.000 0.928 20 M CB 1.063 33.370 32.600 -0.489 0.000 1.429 20 M HN 1.059 nan 8.290 nan 0.000 0.404 21 C N 5.668 124.891 119.300 -0.128 0.000 2.155 21 C HA -0.060 4.400 4.460 -0.000 0.000 0.396 21 C C 1.634 176.592 174.990 -0.053 0.000 1.545 21 C CA -0.078 58.898 59.018 -0.070 0.000 1.442 21 C CB -0.677 27.038 27.740 -0.041 0.000 2.553 21 C HN 0.852 nan 8.230 nan 0.000 0.598 22 I N 3.736 124.279 120.570 -0.045 0.000 2.927 22 I HA 0.265 4.435 4.170 -0.000 0.000 0.268 22 I C 1.094 177.197 176.117 -0.023 0.000 1.153 22 I CA 1.077 62.358 61.300 -0.032 0.000 1.459 22 I CB -0.592 37.390 38.000 -0.030 0.000 1.149 22 I HN 0.721 nan 8.210 nan 0.000 0.443 23 R N -0.502 119.985 120.500 -0.021 0.000 2.629 23 R HA 0.390 4.730 4.340 -0.000 0.000 0.266 23 R C -1.729 174.566 176.300 -0.007 0.000 1.051 23 R CA -0.567 55.525 56.100 -0.013 0.000 0.895 23 R CB 1.506 31.801 30.300 -0.008 0.000 1.246 23 R HN -0.222 nan 8.270 nan 0.000 0.459 24 V N 5.627 125.541 119.914 -0.001 0.000 2.350 24 V HA 0.504 4.624 4.120 -0.000 0.000 0.276 24 V C -0.699 175.407 176.094 0.020 0.000 1.028 24 V CA -0.608 61.699 62.300 0.012 0.000 0.860 24 V CB 0.904 32.741 31.823 0.023 0.000 0.990 24 V HN 0.716 nan 8.190 nan 0.000 0.453 25 L N 8.009 129.246 121.223 0.023 0.000 2.385 25 L HA 0.434 4.774 4.340 -0.000 0.000 0.285 25 L C 0.472 177.363 176.870 0.035 0.000 1.125 25 L CA 0.360 55.216 54.840 0.027 0.000 0.890 25 L CB 0.085 42.161 42.059 0.029 0.000 1.251 25 L HN 0.812 nan 8.230 nan 0.000 0.445 26 K N 0.961 121.380 120.400 0.032 0.000 2.089 26 K HA 0.431 4.751 4.320 -0.000 0.000 0.314 26 K C 0.739 177.356 176.600 0.027 0.000 0.972 26 K CA -0.199 56.108 56.287 0.034 0.000 0.664 26 K CB -0.161 32.363 32.500 0.041 0.000 3.511 26 K HN 0.426 nan 8.250 nan 0.000 1.238 27 G N 0.256 109.073 108.800 0.029 0.000 2.466 27 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.279 27 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.279 27 G C 0.904 175.815 174.900 0.019 0.000 1.410 27 G CA 0.648 45.762 45.100 0.023 0.000 1.065 27 G HN 0.427 nan 8.290 nan 0.000 0.547 28 S N -0.341 115.369 115.700 0.017 0.000 2.399 28 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 28 S C 1.382 175.991 174.600 0.015 0.000 1.022 28 S CA 1.962 60.170 58.200 0.014 0.000 0.983 28 S CB -0.311 62.896 63.200 0.012 0.000 0.803 28 S HN 0.848 nan 8.310 nan 0.000 0.480 29 N N 0.128 118.840 118.700 0.020 0.000 2.381 29 N HA 0.387 5.127 4.740 -0.000 0.000 0.257 29 N C -0.239 175.291 175.510 0.033 0.000 1.409 29 N CA 0.166 53.229 53.050 0.021 0.000 0.836 29 N CB -0.245 38.254 38.487 0.019 0.000 1.384 29 N HN 0.404 nan 8.380 nan 0.000 0.490 30 A N 0.844 123.688 122.820 0.039 0.000 2.609 30 A HA 0.032 4.352 4.320 -0.000 0.000 0.232 30 A C 1.154 178.783 177.584 0.075 0.000 1.041 30 A CA 0.453 52.527 52.037 0.061 0.000 0.753 30 A CB 0.376 19.410 19.000 0.057 0.000 0.966 30 A HN 0.443 nan 8.150 nan 0.000 0.510 31 K N 0.028 120.516 120.400 0.145 0.000 2.190 31 K HA 0.158 4.478 4.320 -0.000 0.000 0.202 31 K C -0.718 175.989 176.600 0.178 0.000 1.045 31 K CA 0.787 57.179 56.287 0.174 0.000 0.976 31 K CB 0.137 32.841 32.500 0.339 0.000 0.849 31 K HN 0.759 nan 8.250 nan 0.000 0.468 32 Y N -0.710 119.596 120.300 0.011 0.000 2.545 32 Y HA 0.608 5.157 4.550 -0.000 0.000 0.348 32 Y C -0.548 175.358 175.900 0.010 0.000 1.002 32 Y CA -2.554 55.552 58.100 0.011 0.000 1.039 32 Y CB 1.213 39.681 38.460 0.013 0.000 1.271 32 Y HN -0.139 nan 8.280 nan 0.000 0.467 33 A N 0.906 123.827 122.820 0.169 0.000 2.312 33 A HA 0.765 5.085 4.320 -0.000 0.000 0.326 33 A C -0.011 177.619 177.584 0.077 0.000 1.172 33 A CA -0.384 51.708 52.037 0.092 0.000 0.821 33 A CB 1.327 20.357 19.000 0.050 0.000 1.166 33 A HN 0.762 nan 8.150 nan 0.000 0.493 34 T N -0.133 114.450 114.554 0.048 0.000 2.762 34 T HA 0.520 4.870 4.350 -0.000 0.000 0.272 34 T C -0.351 174.350 174.700 0.001 0.000 0.982 34 T CA 0.033 62.151 62.100 0.030 0.000 1.013 34 T CB 0.793 69.678 68.868 0.030 0.000 1.309 34 T HN 1.292 nan 8.240 nan 0.000 0.572 35 V N 1.452 121.362 119.914 -0.006 0.000 2.506 35 V HA 0.479 4.599 4.120 -0.000 0.000 0.296 35 V C 1.552 177.623 176.094 -0.039 0.000 1.004 35 V CA 0.538 62.812 62.300 -0.044 0.000 1.150 35 V CB -0.469 31.339 31.823 -0.025 0.000 0.911 35 V HN 1.371 nan 8.190 nan 0.000 0.476 36 G N 2.640 111.379 108.800 -0.102 0.000 2.201 36 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.212 36 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.212 36 G C -0.158 174.749 174.900 0.012 0.000 0.994 36 G CA 0.025 45.084 45.100 -0.068 0.000 0.644 36 G HN 0.737 nan 8.290 nan 0.000 0.508 37 D N 0.412 120.807 120.400 -0.008 0.000 2.283 37 D HA 0.544 5.184 4.640 -0.000 0.000 0.248 37 D C 0.642 176.951 176.300 0.015 0.000 1.072 37 D CA -0.129 53.892 54.000 0.036 0.000 0.929 37 D CB 2.011 42.831 40.800 0.034 0.000 1.182 37 D HN 0.171 nan 8.370 nan 0.000 0.433 38 V N 2.047 121.998 119.914 0.062 0.000 2.539 38 V HA 0.488 4.607 4.120 -0.000 0.000 0.292 38 V C 0.545 176.654 176.094 0.024 0.000 1.045 38 V CA -0.669 61.662 62.300 0.052 0.000 0.945 38 V CB 1.222 33.103 31.823 0.095 0.000 0.993 38 V HN 0.419 nan 8.190 nan 0.000 0.464 39 I N 1.407 121.979 120.570 0.004 0.000 2.934 39 I HA 0.819 4.989 4.170 -0.000 0.000 0.306 39 I C -0.805 175.308 176.117 -0.007 0.000 1.110 39 I CA -0.963 60.335 61.300 -0.003 0.000 1.019 39 I CB 2.332 40.322 38.000 -0.016 0.000 1.227 39 I HN 0.294 nan 8.210 nan 0.000 0.434 40 V N 2.668 122.576 119.914 -0.010 0.000 2.973 40 V HA 0.922 5.042 4.120 -0.000 0.000 0.314 40 V C 0.298 176.373 176.094 -0.031 0.000 1.066 40 V CA -0.160 62.131 62.300 -0.016 0.000 1.021 40 V CB 1.287 33.103 31.823 -0.012 0.000 1.076 40 V HN 1.058 nan 8.190 nan 0.000 0.462 41 A N 1.591 124.387 122.820 -0.039 0.000 2.560 41 A HA 0.609 4.928 4.320 -0.000 0.000 0.300 41 A C -0.363 177.182 177.584 -0.065 0.000 1.062 41 A CA -0.045 51.955 52.037 -0.062 0.000 0.767 41 A CB 1.242 20.196 19.000 -0.076 0.000 1.288 41 A HN 1.185 nan 8.150 nan 0.000 0.396 42 S N 1.163 116.817 115.700 -0.076 0.000 2.585 42 S HA 0.520 4.990 4.470 -0.000 0.000 0.273 42 S C 0.004 174.547 174.600 -0.095 0.000 1.339 42 S CA -0.275 57.883 58.200 -0.069 0.000 1.028 42 S CB 0.997 64.161 63.200 -0.060 0.000 0.906 42 S HN 1.414 nan 8.310 nan 0.000 0.528 43 V N 4.765 124.637 119.914 -0.069 0.000 2.368 43 V HA 0.277 4.396 4.120 -0.000 0.000 0.266 43 V C 0.887 176.941 176.094 -0.066 0.000 1.045 43 V CA -0.438 61.820 62.300 -0.070 0.000 0.899 43 V CB 0.974 32.773 31.823 -0.041 0.000 1.006 43 V HN 0.885 nan 8.190 nan 0.000 0.470 44 K N 3.353 123.694 120.400 -0.098 0.000 2.202 44 K HA 0.140 4.460 4.320 -0.000 0.000 0.201 44 K C 0.684 177.293 176.600 0.015 0.000 1.051 44 K CA 0.740 56.996 56.287 -0.051 0.000 0.977 44 K CB 0.399 32.825 32.500 -0.123 0.000 0.792 44 K HN 0.916 nan 8.250 nan 0.000 0.469 45 E N -0.977 119.229 120.200 0.010 0.000 2.356 45 E HA 0.694 5.044 4.350 -0.000 0.000 0.275 45 E C -1.533 175.070 176.600 0.005 0.000 0.904 45 E CA -1.105 55.308 56.400 0.021 0.000 0.757 45 E CB 2.323 32.050 29.700 0.044 0.000 1.232 45 E HN -0.056 nan 8.360 nan 0.000 0.442 46 A N 2.327 125.150 122.820 0.004 0.000 2.589 46 A HA 0.530 4.850 4.320 -0.000 0.000 0.296 46 A C -1.200 176.385 177.584 0.001 0.000 1.062 46 A CA -0.792 51.245 52.037 0.001 0.000 0.686 46 A CB 0.988 19.987 19.000 -0.002 0.000 1.282 46 A HN 0.520 nan 8.150 nan 0.000 0.404 47 I N 2.229 122.799 120.570 0.000 0.000 2.892 47 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 47 I C -1.070 175.049 176.117 0.003 0.000 1.205 47 I CA -0.891 60.409 61.300 -0.000 0.000 1.409 47 I CB 0.077 38.075 38.000 -0.002 0.000 1.367 47 I HN 0.584 nan 8.210 nan 0.000 0.597 48 P HA -0.206 nan 4.420 nan 0.000 0.212 48 P C 0.886 178.189 177.300 0.005 0.000 0.886 48 P CA 1.475 64.577 63.100 0.003 0.000 1.017 48 P CB 0.045 31.746 31.700 0.003 0.000 0.686 49 R N 0.017 120.521 120.500 0.006 0.000 2.369 49 R HA 0.104 4.444 4.340 -0.000 0.000 0.200 49 R C 1.299 177.605 176.300 0.009 0.000 1.046 49 R CA 0.402 56.507 56.100 0.007 0.000 1.057 49 R CB -1.861 28.444 30.300 0.008 0.000 0.888 49 R HN 0.288 nan 8.270 nan 0.000 0.474 50 G N 0.259 109.065 108.800 0.010 0.000 2.720 50 G HA2 0.114 4.074 3.960 -0.000 0.000 0.237 50 G HA3 0.114 4.074 3.960 -0.000 0.000 0.237 50 G C 0.803 175.709 174.900 0.011 0.000 1.239 50 G CA 0.188 45.296 45.100 0.013 0.000 0.847 50 G HN 0.285 nan 8.290 nan 0.000 0.593 51 A N -0.425 122.403 122.820 0.012 0.000 2.255 51 A HA 0.461 4.781 4.320 -0.000 0.000 0.206 51 A C 0.464 178.052 177.584 0.006 0.000 1.193 51 A CA 0.445 52.488 52.037 0.009 0.000 0.794 51 A CB -0.100 18.906 19.000 0.010 0.000 0.794 51 A HN 0.760 nan 8.150 nan 0.000 0.481 52 V N 0.195 120.112 119.914 0.005 0.000 2.852 52 V HA 0.276 4.396 4.120 -0.000 0.000 0.300 52 V C -1.027 175.067 176.094 -0.000 0.000 1.205 52 V CA -1.007 61.294 62.300 0.002 0.000 0.940 52 V CB 2.360 34.184 31.823 0.002 0.000 1.047 52 V HN 0.413 nan 8.190 nan 0.000 0.429 53 K N 2.374 122.772 120.400 -0.003 0.000 2.340 53 K HA 0.607 4.927 4.320 -0.000 0.000 0.244 53 K C -0.672 175.924 176.600 -0.007 0.000 0.973 53 K CA -0.954 55.331 56.287 -0.003 0.000 0.828 53 K CB 2.545 35.044 32.500 -0.001 0.000 1.226 53 K HN 0.663 nan 8.250 nan 0.000 0.437 54 E N 0.409 120.606 120.200 -0.005 0.000 2.480 54 E HA 0.015 4.365 4.350 -0.000 0.000 0.258 54 E C 0.682 177.278 176.600 -0.007 0.000 0.984 54 E CA 0.978 57.375 56.400 -0.006 0.000 0.930 54 E CB 0.231 29.931 29.700 0.001 0.000 0.936 54 E HN 0.908 nan 8.360 nan 0.000 0.466 55 G N 3.789 112.581 108.800 -0.013 0.000 2.799 55 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.200 55 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.200 55 G C -0.379 174.512 174.900 -0.016 0.000 1.206 55 G CA -0.380 44.713 45.100 -0.012 0.000 0.827 55 G HN 0.589 nan 8.290 nan 0.000 0.511 56 D N 1.526 121.918 120.400 -0.014 0.000 2.752 56 D HA 0.314 4.954 4.640 -0.000 0.000 0.225 56 D C 0.600 176.888 176.300 -0.020 0.000 1.104 56 D CA 0.446 54.438 54.000 -0.014 0.000 0.832 56 D CB 1.190 41.983 40.800 -0.012 0.000 1.161 56 D HN 0.346 nan 8.370 nan 0.000 0.505 57 V N 3.477 123.381 119.914 -0.017 0.000 2.432 57 V HA 0.355 4.475 4.120 -0.000 0.000 0.271 57 V C 0.530 176.614 176.094 -0.017 0.000 1.046 57 V CA -0.353 61.935 62.300 -0.020 0.000 0.945 57 V CB 1.099 32.913 31.823 -0.016 0.000 0.992 57 V HN 0.446 nan 8.190 nan 0.000 0.471 58 V N 3.283 123.184 119.914 -0.022 0.000 3.130 58 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 58 V C -0.677 175.408 176.094 -0.015 0.000 1.158 58 V CA -1.173 61.117 62.300 -0.016 0.000 1.029 58 V CB 2.291 34.103 31.823 -0.018 0.000 1.057 58 V HN 0.698 nan 8.190 nan 0.000 0.436 59 K N 1.338 121.735 120.400 -0.005 0.000 2.095 59 K HA 0.944 5.264 4.320 -0.000 0.000 0.252 59 K C -0.394 176.204 176.600 -0.004 0.000 0.977 59 K CA 0.086 56.373 56.287 0.001 0.000 0.900 59 K CB 1.791 34.301 32.500 0.017 0.000 1.060 59 K HN 1.418 nan 8.250 nan 0.000 0.449 60 A N 0.555 123.370 122.820 -0.008 0.000 2.583 60 A HA 0.407 4.727 4.320 -0.000 0.000 0.292 60 A C -1.956 175.596 177.584 -0.052 0.000 1.045 60 A CA -0.678 51.343 52.037 -0.027 0.000 0.672 60 A CB 1.327 20.303 19.000 -0.040 0.000 1.283 60 A HN 0.412 nan 8.150 nan 0.000 0.419 61 V N 2.051 121.897 119.914 -0.112 0.000 2.409 61 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 61 V C -0.145 175.816 176.094 -0.221 0.000 1.020 61 V CA -0.497 61.677 62.300 -0.210 0.000 0.848 61 V CB 1.331 32.867 31.823 -0.478 0.000 0.990 61 V HN 1.080 nan 8.190 nan 0.000 0.430 62 V N 7.284 127.097 119.914 -0.168 0.000 2.644 62 V HA 0.014 4.133 4.120 -0.000 0.000 0.305 62 V C 1.168 177.141 176.094 -0.202 0.000 1.053 62 V CA 1.541 63.754 62.300 -0.145 0.000 1.186 62 V CB 1.245 33.012 31.823 -0.093 0.000 0.895 62 V HN 1.003 nan 8.190 nan 0.000 0.490 63 V N 4.480 124.270 119.914 -0.207 0.000 3.480 63 V HA 0.467 4.587 4.120 -0.000 0.000 0.263 63 V C 0.676 176.559 176.094 -0.350 0.000 1.442 63 V CA 0.159 62.309 62.300 -0.250 0.000 1.053 63 V CB 0.376 32.060 31.823 -0.232 0.000 0.846 63 V HN 0.766 nan 8.190 nan 0.000 0.440 64 R N 0.830 121.106 120.500 -0.373 0.000 2.673 64 R HA 0.669 5.009 4.340 -0.000 0.000 0.281 64 R C -1.001 175.156 176.300 -0.239 0.000 0.991 64 R CA 0.319 56.050 56.100 -0.615 0.000 0.896 64 R CB 2.111 31.929 30.300 -0.803 0.000 1.201 64 R HN 0.450 nan 8.270 nan 0.000 0.457 65 T N -0.642 113.878 114.554 -0.057 0.000 2.893 65 T HA 0.233 4.583 4.350 -0.000 0.000 0.293 65 T C 0.452 175.249 174.700 0.162 0.000 1.027 65 T CA -0.814 61.323 62.100 0.062 0.000 0.988 65 T CB 1.932 70.837 68.868 0.061 0.000 1.043 65 T HN 0.545 nan 8.240 nan 0.000 0.461 66 K N 2.208 122.677 120.400 0.114 0.000 2.365 66 K HA 0.164 4.484 4.320 -0.000 0.000 0.199 66 K C 0.705 177.361 176.600 0.093 0.000 1.045 66 K CA 0.816 57.170 56.287 0.112 0.000 0.962 66 K CB -0.039 32.509 32.500 0.080 0.000 0.759 66 K HN 0.616 nan 8.250 nan 0.000 0.469 67 K N 2.093 122.545 120.400 0.086 0.000 2.211 67 K HA 0.023 4.343 4.320 -0.000 0.000 0.275 67 K C -0.612 176.028 176.600 0.066 0.000 1.024 67 K CA -0.668 55.658 56.287 0.064 0.000 0.887 67 K CB 0.601 33.133 32.500 0.053 0.000 1.084 67 K HN 0.144 nan 8.250 nan 0.000 0.463 68 E N 3.978 124.203 120.200 0.042 0.000 2.565 68 E HA -0.146 4.204 4.350 -0.000 0.000 0.268 68 E C -0.755 175.866 176.600 0.036 0.000 1.000 68 E CA 0.611 57.029 56.400 0.030 0.000 0.964 68 E CB 0.294 29.997 29.700 0.005 0.000 0.955 68 E HN 0.426 nan 8.360 nan 0.000 0.459 69 I N 2.317 122.912 120.570 0.043 0.000 2.378 69 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 69 I C 0.383 176.513 176.117 0.022 0.000 0.992 69 I CA -0.603 60.721 61.300 0.040 0.000 1.154 69 I CB 1.557 39.598 38.000 0.069 0.000 1.315 69 I HN 0.320 nan 8.210 nan 0.000 0.448 70 K N 6.211 126.618 120.400 0.012 0.000 2.249 70 K HA 0.492 4.812 4.320 -0.000 0.000 0.280 70 K C -0.447 176.160 176.600 0.010 0.000 1.033 70 K CA -0.653 55.637 56.287 0.005 0.000 0.946 70 K CB 0.873 33.373 32.500 -0.001 0.000 1.005 70 K HN 0.418 nan 8.250 nan 0.000 0.469 71 R N 2.829 123.335 120.500 0.008 0.000 2.589 71 R HA 0.199 4.539 4.340 -0.000 0.000 0.293 71 R C -1.877 174.427 176.300 0.007 0.000 0.963 71 R CA -2.032 54.075 56.100 0.011 0.000 0.905 71 R CB 1.140 31.447 30.300 0.012 0.000 1.144 71 R HN 0.437 nan 8.270 nan 0.000 0.459 72 P HA -0.175 nan 4.420 nan 0.000 0.220 72 P C 0.342 177.644 177.300 0.004 0.000 1.144 72 P CA 1.319 64.422 63.100 0.006 0.000 0.800 72 P CB 0.154 31.858 31.700 0.008 0.000 0.772 73 D N -1.592 118.810 120.400 0.004 0.000 2.349 73 D HA 0.087 4.727 4.640 -0.000 0.000 0.224 73 D C 1.493 177.793 176.300 -0.000 0.000 1.029 73 D CA 0.678 54.680 54.000 0.002 0.000 0.879 73 D CB -0.866 39.936 40.800 0.003 0.000 0.906 73 D HN 0.266 nan 8.370 nan 0.000 0.528 74 G N -0.411 108.388 108.800 -0.001 0.000 2.175 74 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 74 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 74 G C 0.361 175.258 174.900 -0.005 0.000 0.982 74 G CA 0.365 45.463 45.100 -0.003 0.000 0.641 74 G HN 0.756 nan 8.290 nan 0.000 0.527 75 S N -0.002 115.695 115.700 -0.005 0.000 2.652 75 S HA 0.885 5.355 4.470 -0.000 0.000 0.270 75 S C 0.271 174.865 174.600 -0.010 0.000 1.243 75 S CA 0.970 59.164 58.200 -0.009 0.000 0.999 75 S CB 1.716 64.911 63.200 -0.009 0.000 0.973 75 S HN 1.988 nan 8.310 nan 0.000 0.544 76 A N 2.375 125.185 122.820 -0.018 0.000 2.556 76 A HA 0.801 5.121 4.320 -0.000 0.000 0.294 76 A C -1.153 176.407 177.584 -0.041 0.000 1.091 76 A CA -0.787 51.239 52.037 -0.018 0.000 0.704 76 A CB 1.120 20.111 19.000 -0.015 0.000 1.300 76 A HN 0.939 nan 8.150 nan 0.000 0.406 77 I N 0.524 121.068 120.570 -0.044 0.000 2.689 77 I HA 0.732 4.902 4.170 -0.000 0.000 0.299 77 I C -0.404 175.643 176.117 -0.116 0.000 1.059 77 I CA -0.858 60.369 61.300 -0.122 0.000 1.055 77 I CB 1.778 39.693 38.000 -0.142 0.000 1.243 77 I HN 0.916 nan 8.210 nan 0.000 0.425 78 R N 5.235 125.600 120.500 -0.226 0.000 2.725 78 R HA 0.570 4.909 4.340 -0.000 0.000 0.277 78 R C -2.094 174.035 176.300 -0.284 0.000 0.987 78 R CA -0.426 55.603 56.100 -0.118 0.000 0.901 78 R CB 1.645 31.923 30.300 -0.037 0.000 1.207 78 R HN 0.394 nan 8.270 nan 0.000 0.463 79 F N 0.460 120.414 119.950 0.007 0.000 2.611 79 F HA 0.354 4.881 4.527 -0.000 0.000 0.374 79 F C 0.914 176.720 175.800 0.009 0.000 1.110 79 F CA -0.635 57.370 58.000 0.008 0.000 1.090 79 F CB 1.270 40.275 39.000 0.008 0.000 1.388 79 F HN 0.621 nan 8.300 nan 0.000 0.501 80 D N -1.015 119.526 120.400 0.234 0.000 2.367 80 D HA 0.095 4.735 4.640 -0.000 0.000 0.207 80 D C -0.819 175.544 176.300 0.106 0.000 1.034 80 D CA 0.657 54.731 54.000 0.123 0.000 0.861 80 D CB 0.084 40.938 40.800 0.090 0.000 0.943 80 D HN 0.496 nan 8.370 nan 0.000 0.515 81 D N -1.682 118.792 120.400 0.123 0.000 2.643 81 D HA 0.181 4.821 4.640 -0.000 0.000 0.283 81 D C -1.049 175.282 176.300 0.052 0.000 1.242 81 D CA -0.819 53.224 54.000 0.072 0.000 0.863 81 D CB 0.099 40.929 40.800 0.049 0.000 1.382 81 D HN -0.209 nan 8.370 nan 0.000 0.444 82 N N -0.804 117.915 118.700 0.032 0.000 2.438 82 N HA 0.666 5.406 4.740 -0.000 0.000 0.282 82 N C -0.963 174.532 175.510 -0.024 0.000 1.037 82 N CA -0.658 52.394 53.050 0.003 0.000 0.942 82 N CB 1.912 40.413 38.487 0.023 0.000 1.136 82 N HN 0.627 nan 8.380 nan 0.000 0.481 83 A N 1.113 123.888 122.820 -0.075 0.000 2.414 83 A HA 0.891 5.211 4.320 -0.000 0.000 0.306 83 A C -1.109 176.414 177.584 -0.101 0.000 1.054 83 A CA -0.604 51.385 52.037 -0.080 0.000 0.724 83 A CB 1.381 20.323 19.000 -0.096 0.000 1.267 83 A HN 0.683 nan 8.150 nan 0.000 0.418 84 A N 0.560 123.332 122.820 -0.079 0.000 2.485 84 A HA 0.829 5.149 4.320 -0.000 0.000 0.292 84 A C -1.295 176.245 177.584 -0.074 0.000 1.147 84 A CA -0.574 51.405 52.037 -0.096 0.000 0.750 84 A CB 1.423 20.370 19.000 -0.087 0.000 1.331 84 A HN 1.355 nan 8.150 nan 0.000 0.419 85 V N 1.431 121.290 119.914 -0.090 0.000 2.409 85 V HA 0.307 4.426 4.120 -0.000 0.000 0.291 85 V C -0.505 175.561 176.094 -0.048 0.000 1.020 85 V CA -0.292 61.971 62.300 -0.061 0.000 0.848 85 V CB 1.195 32.968 31.823 -0.082 0.000 0.990 85 V HN 0.696 nan 8.190 nan 0.000 0.430 86 I N 6.409 126.965 120.570 -0.023 0.000 2.683 86 I HA 0.058 4.228 4.170 -0.000 0.000 0.286 86 I C 0.210 176.326 176.117 -0.002 0.000 1.175 86 I CA 0.907 62.198 61.300 -0.015 0.000 1.429 86 I CB 0.144 38.139 38.000 -0.008 0.000 1.371 86 I HN 0.323 nan 8.210 nan 0.000 0.569 87 I N 6.271 126.847 120.570 0.009 0.000 2.863 87 I HA 0.324 4.494 4.170 -0.000 0.000 0.311 87 I C 0.123 176.261 176.117 0.035 0.000 1.026 87 I CA -0.693 60.630 61.300 0.039 0.000 1.077 87 I CB 1.631 39.676 38.000 0.074 0.000 1.262 87 I HN 0.672 nan 8.210 nan 0.000 0.461 88 N N 1.896 120.621 118.700 0.043 0.000 2.443 88 N HA 0.170 4.910 4.740 -0.000 0.000 0.293 88 N C 0.122 175.650 175.510 0.030 0.000 1.159 88 N CA -0.311 52.756 53.050 0.028 0.000 0.904 88 N CB 1.238 39.737 38.487 0.021 0.000 1.214 88 N HN 0.462 nan 8.380 nan 0.000 0.513 89 N N 0.257 118.968 118.700 0.018 0.000 2.519 89 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 89 N C 0.561 176.076 175.510 0.009 0.000 1.062 89 N CA 1.220 54.279 53.050 0.015 0.000 0.910 89 N CB 0.170 38.662 38.487 0.008 0.000 0.958 89 N HN 0.571 nan 8.380 nan 0.000 0.445 90 Q N -0.383 119.420 119.800 0.005 0.000 2.282 90 Q HA 0.278 4.618 4.340 -0.000 0.000 0.206 90 Q C -0.026 175.966 176.000 -0.013 0.000 0.878 90 Q CA -0.015 55.783 55.803 -0.009 0.000 0.944 90 Q CB 1.027 29.758 28.738 -0.011 0.000 1.100 90 Q HN 0.163 nan 8.270 nan 0.000 0.509 91 L N 0.147 121.382 121.223 0.020 0.000 4.461 91 L HA -0.168 4.172 4.340 -0.000 0.000 0.399 91 L C -0.860 176.064 176.870 0.090 0.000 0.913 91 L CA 0.596 55.470 54.840 0.057 0.000 1.652 91 L CB -1.821 40.206 42.059 -0.053 0.000 1.831 91 L HN 0.404 nan 8.230 nan 0.000 0.559 92 E N 2.332 122.564 120.200 0.055 0.000 2.191 92 E HA 0.416 4.766 4.350 -0.000 0.000 0.278 92 E C -2.116 174.516 176.600 0.052 0.000 0.972 92 E CA -2.059 54.373 56.400 0.054 0.000 0.804 92 E CB 0.918 30.632 29.700 0.022 0.000 1.110 92 E HN -0.013 nan 8.360 nan 0.000 0.394 93 P HA -0.112 nan 4.420 nan 0.000 0.261 93 P C 0.243 177.551 177.300 0.013 0.000 1.173 93 P CA 0.422 63.537 63.100 0.026 0.000 0.760 93 P CB 0.626 32.330 31.700 0.006 0.000 0.783 94 R N 2.072 122.579 120.500 0.012 0.000 2.148 94 R HA -0.011 4.329 4.340 -0.000 0.000 0.227 94 R C 1.443 177.745 176.300 0.004 0.000 1.103 94 R CA 1.110 57.215 56.100 0.008 0.000 0.983 94 R CB -0.164 30.141 30.300 0.008 0.000 0.874 94 R HN 0.590 nan 8.270 nan 0.000 0.451 95 G N -1.207 107.593 108.800 0.000 0.000 2.537 95 G HA2 0.115 4.075 3.960 -0.000 0.000 0.297 95 G HA3 0.115 4.075 3.960 -0.000 0.000 0.297 95 G C 0.632 175.520 174.900 -0.020 0.000 1.310 95 G CA 0.068 45.166 45.100 -0.003 0.000 1.027 95 G HN 0.208 nan 8.290 nan 0.000 0.505 96 T N -3.333 111.202 114.554 -0.032 0.000 3.010 96 T HA 0.354 4.704 4.350 -0.000 0.000 0.257 96 T C 0.933 175.578 174.700 -0.092 0.000 1.020 96 T CA -0.062 62.011 62.100 -0.046 0.000 0.938 96 T CB 0.255 69.105 68.868 -0.030 0.000 1.049 96 T HN 0.268 nan 8.240 nan 0.000 0.522 97 R N 0.108 120.519 120.500 -0.148 0.000 2.930 97 R HA 0.826 5.166 4.340 -0.000 0.000 0.257 97 R C -1.658 174.424 176.300 -0.364 0.000 1.107 97 R CA -0.743 55.177 56.100 -0.299 0.000 0.999 97 R CB 1.937 31.961 30.300 -0.460 0.000 1.209 97 R HN 0.158 nan 8.270 nan 0.000 0.486 98 V N 1.405 121.010 119.914 -0.515 0.000 2.891 98 V HA 0.552 4.672 4.120 -0.000 0.000 0.304 98 V C -1.883 173.932 176.094 -0.466 0.000 1.171 98 V CA -0.683 61.374 62.300 -0.406 0.000 0.943 98 V CB 1.917 33.634 31.823 -0.177 0.000 1.037 98 V HN 0.555 nan 8.190 nan 0.000 0.427 99 F N 4.767 124.704 119.950 -0.022 0.000 2.469 99 F HA 0.935 5.462 4.527 -0.000 0.000 0.332 99 F C 0.873 176.662 175.800 -0.018 0.000 1.103 99 F CA 0.354 58.345 58.000 -0.014 0.000 0.979 99 F CB 1.885 40.878 39.000 -0.012 0.000 1.137 99 F HN 1.151 nan 8.300 nan 0.000 0.463 100 G N 2.974 111.881 108.800 0.177 0.000 2.814 100 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.677 100 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.677 100 G C -3.013 171.927 174.900 0.066 0.000 1.429 100 G CA -1.408 43.759 45.100 0.112 0.000 0.868 100 G HN 0.509 nan 8.290 nan 0.000 0.553 101 P HA 0.491 nan 4.420 nan 0.000 0.272 101 P C 0.236 177.533 177.300 -0.006 0.000 1.254 101 P CA 0.640 63.806 63.100 0.109 0.000 0.795 101 P CB 1.242 33.108 31.700 0.276 0.000 1.022 102 V N -3.976 115.942 119.914 0.006 0.000 3.147 102 V HA 0.798 4.918 4.120 -0.000 0.000 0.306 102 V C -0.831 175.278 176.094 0.026 0.000 1.209 102 V CA -1.284 60.942 62.300 -0.123 0.000 1.023 102 V CB 1.402 33.158 31.823 -0.112 0.000 1.059 102 V HN 0.727 nan 8.190 nan 0.000 0.435 103 A N 3.359 126.170 122.820 -0.016 0.000 2.440 103 A HA 0.510 4.829 4.320 -0.000 0.000 0.251 103 A C 1.208 178.833 177.584 0.070 0.000 1.089 103 A CA 0.218 52.333 52.037 0.130 0.000 0.779 103 A CB 0.192 19.265 19.000 0.122 0.000 1.022 103 A HN 1.375 nan 8.150 nan 0.000 0.492 104 R N 1.188 121.740 120.500 0.087 0.000 2.237 104 R HA -0.112 4.228 4.340 -0.000 0.000 0.219 104 R C 0.397 176.732 176.300 0.058 0.000 1.080 104 R CA 1.743 57.881 56.100 0.062 0.000 0.995 104 R CB -0.213 30.122 30.300 0.057 0.000 0.875 104 R HN 0.721 nan 8.270 nan 0.000 0.462 105 E N 1.192 121.428 120.200 0.060 0.000 2.331 105 E HA -0.115 4.235 4.350 -0.000 0.000 0.199 105 E C 1.709 178.353 176.600 0.074 0.000 1.008 105 E CA 0.829 57.265 56.400 0.059 0.000 0.843 105 E CB -0.104 29.628 29.700 0.054 0.000 0.761 105 E HN 0.368 nan 8.360 nan 0.000 0.507 106 L N 0.170 121.430 121.223 0.061 0.000 2.046 106 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 106 L C 2.593 179.570 176.870 0.178 0.000 1.077 106 L CA 1.327 56.225 54.840 0.096 0.000 0.747 106 L CB -0.279 41.786 42.059 0.009 0.000 0.896 106 L HN 0.172 nan 8.230 nan 0.000 0.432 107 R N 0.612 121.178 120.500 0.109 0.000 2.097 107 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 107 R C 2.051 178.401 176.300 0.083 0.000 1.135 107 R CA 2.181 58.336 56.100 0.091 0.000 0.934 107 R CB -0.305 30.030 30.300 0.058 0.000 0.846 107 R HN 0.442 nan 8.270 nan 0.000 0.431 108 E N 0.520 120.763 120.200 0.072 0.000 2.118 108 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 108 E C 1.637 178.273 176.600 0.060 0.000 0.992 108 E CA 0.915 57.347 56.400 0.054 0.000 0.804 108 E CB -0.126 29.603 29.700 0.048 0.000 0.741 108 E HN 0.324 nan 8.360 nan 0.000 0.458 109 K N 0.204 120.673 120.400 0.115 0.000 2.525 109 K HA 0.027 4.347 4.320 -0.000 0.000 0.192 109 K C 0.804 177.408 176.600 0.008 0.000 1.029 109 K CA 0.684 57.050 56.287 0.132 0.000 1.029 109 K CB 0.233 32.916 32.500 0.305 0.000 0.814 109 K HN 0.296 nan 8.250 nan 0.000 0.503 110 G N 1.732 110.542 108.800 0.017 0.000 2.417 110 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.291 110 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.291 110 G C -0.220 174.507 174.900 -0.289 0.000 1.094 110 G CA -0.394 44.641 45.100 -0.109 0.000 1.146 110 G HN 0.283 nan 8.290 nan 0.000 0.519 111 F N 0.788 120.733 119.950 -0.008 0.000 2.879 111 F HA 0.369 4.896 4.527 -0.000 0.000 0.354 111 F C 2.124 177.916 175.800 -0.013 0.000 1.291 111 F CA -0.822 57.171 58.000 -0.011 0.000 1.238 111 F CB 0.311 39.302 39.000 -0.014 0.000 1.005 111 F HN 0.221 nan 8.300 nan 0.000 0.508 112 M N -0.177 119.476 119.600 0.088 0.000 2.113 112 M HA -0.303 4.176 4.480 -0.000 0.000 0.255 112 M C 2.088 178.423 176.300 0.058 0.000 1.073 112 M CA 1.874 57.210 55.300 0.060 0.000 1.091 112 M CB -0.784 31.829 32.600 0.021 0.000 1.309 112 M HN 0.245 nan 8.290 nan 0.000 0.407 113 K N -0.259 120.173 120.400 0.052 0.000 2.442 113 K HA -0.112 4.208 4.320 -0.000 0.000 0.200 113 K C 1.735 178.357 176.600 0.036 0.000 1.045 113 K CA 0.703 57.011 56.287 0.036 0.000 0.937 113 K CB -0.053 32.466 32.500 0.030 0.000 0.757 113 K HN 0.426 nan 8.250 nan 0.000 0.474 114 I N -0.618 119.990 120.570 0.063 0.000 2.729 114 I HA -0.136 4.034 4.170 -0.000 0.000 0.256 114 I C 2.157 178.278 176.117 0.007 0.000 1.115 114 I CA 0.531 61.847 61.300 0.027 0.000 1.446 114 I CB -0.556 37.462 38.000 0.030 0.000 1.176 114 I HN -0.148 nan 8.210 nan 0.000 0.446 115 V N 2.113 122.046 119.914 0.032 0.000 2.332 115 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 115 V C 2.793 178.892 176.094 0.009 0.000 1.055 115 V CA 2.350 64.663 62.300 0.022 0.000 1.038 115 V CB -1.039 30.809 31.823 0.041 0.000 0.651 115 V HN 0.570 nan 8.190 nan 0.000 0.450 116 S N 0.836 116.543 115.700 0.011 0.000 2.392 116 S HA -0.298 4.172 4.470 -0.000 0.000 0.225 116 S C 1.980 176.571 174.600 -0.015 0.000 1.041 116 S CA 2.071 60.271 58.200 -0.000 0.000 1.100 116 S CB -1.102 62.098 63.200 -0.000 0.000 1.029 116 S HN 0.462 nan 8.310 nan 0.000 0.424 117 L N 1.829 123.036 121.223 -0.027 0.000 2.197 117 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 117 L C 1.644 178.475 176.870 -0.064 0.000 1.095 117 L CA 0.633 55.441 54.840 -0.055 0.000 0.764 117 L CB -0.961 41.055 42.059 -0.072 0.000 0.897 117 L HN 0.510 nan 8.230 nan 0.000 0.436 118 A N 0.080 122.874 122.820 -0.044 0.000 2.454 118 A HA 0.217 4.537 4.320 -0.000 0.000 0.260 118 A C -1.126 176.448 177.584 -0.017 0.000 1.106 118 A CA -1.142 50.873 52.037 -0.037 0.000 0.780 118 A CB -0.040 18.946 19.000 -0.023 0.000 1.044 118 A HN 0.022 nan 8.150 nan 0.000 0.498 119 P HA -0.132 nan 4.420 nan 0.000 0.216 119 P C 0.322 177.637 177.300 0.024 0.000 1.150 119 P CA 1.404 64.509 63.100 0.008 0.000 0.837 119 P CB 0.327 32.042 31.700 0.025 0.000 0.786 120 E N -1.304 118.918 120.200 0.035 0.000 2.343 120 E HA 0.426 4.776 4.350 -0.000 0.000 0.278 120 E C -1.836 174.798 176.600 0.057 0.000 0.910 120 E CA -0.772 55.656 56.400 0.047 0.000 0.757 120 E CB 2.477 32.215 29.700 0.062 0.000 1.218 120 E HN -0.376 nan 8.360 nan 0.000 0.435 121 V N 5.823 125.770 119.914 0.054 0.000 2.350 121 V HA 0.376 4.496 4.120 -0.000 0.000 0.285 121 V C -0.098 176.043 176.094 0.079 0.000 1.014 121 V CA -0.383 61.956 62.300 0.064 0.000 0.831 121 V CB 0.901 32.751 31.823 0.045 0.000 1.000 121 V HN 0.667 nan 8.190 nan 0.000 0.433 122 L N 0.000 121.299 121.223 0.127 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.907 54.840 0.111 0.000 0.813 122 L CB 0.000 42.133 42.059 0.123 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502