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 3ohk_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 0.000 176.354 176.300 0.091 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.506 32.600 -0.157 0.000 1.302 2 I N 3.211 123.840 120.570 0.099 0.000 2.696 2 I HA 0.419 4.589 4.170 0.000 0.000 0.284 2 I C 0.279 176.480 176.117 0.139 0.000 1.129 2 I CA 0.723 62.083 61.300 0.100 0.000 1.410 2 I CB 1.036 39.070 38.000 0.057 0.000 1.399 2 I HN 0.919 nan 8.210 nan 0.000 0.579 3 Q N 7.428 127.296 119.800 0.112 0.000 2.522 3 Q HA 0.418 4.758 4.340 0.000 0.000 0.285 3 Q C -2.984 173.049 176.000 0.055 0.000 0.982 3 Q CA -1.582 54.273 55.803 0.087 0.000 0.805 3 Q CB 2.855 31.672 28.738 0.132 0.000 1.457 3 Q HN 0.250 nan 8.270 nan 0.000 0.394 4 P HA -0.048 nan 4.420 nan 0.000 0.257 4 P C -0.287 177.039 177.300 0.042 0.000 1.189 4 P CA 1.035 64.148 63.100 0.022 0.000 0.780 4 P CB 0.836 32.537 31.700 0.002 0.000 0.772 5 Q N 0.530 120.368 119.800 0.063 0.000 7.298 5 Q HA -0.089 4.251 4.340 0.000 0.000 0.342 5 Q C -0.199 175.897 176.000 0.159 0.000 0.921 5 Q CA 1.026 56.888 55.803 0.099 0.000 0.653 5 Q CB -1.923 26.860 28.738 0.074 0.000 0.309 5 Q HN 0.411 nan 8.270 nan 0.000 0.960 6 T N 1.566 116.200 114.554 0.133 0.000 2.937 6 T HA 0.212 4.562 4.350 0.000 0.000 0.316 6 T C -0.362 174.490 174.700 0.254 0.000 1.079 6 T CA 0.464 62.662 62.100 0.164 0.000 1.131 6 T CB 0.082 69.016 68.868 0.110 0.000 1.000 6 T HN 0.136 nan 8.240 nan 0.000 0.549 7 Y N 2.282 122.589 120.300 0.011 0.000 2.330 7 Y HA 0.436 4.986 4.550 0.000 0.000 0.336 7 Y C 0.137 176.039 175.900 0.004 0.000 1.036 7 Y CA -1.311 56.793 58.100 0.006 0.000 1.125 7 Y CB 0.813 39.276 38.460 0.005 0.000 1.194 7 Y HN 0.296 nan 8.280 nan 0.000 0.469 8 L N 2.968 124.216 121.223 0.042 0.000 2.334 8 L HA 0.407 4.747 4.340 0.000 0.000 0.276 8 L C -0.050 176.825 176.870 0.008 0.000 1.014 8 L CA -1.149 53.702 54.840 0.019 0.000 0.815 8 L CB 1.770 43.816 42.059 -0.022 0.000 1.268 8 L HN 0.528 nan 8.230 nan 0.000 0.428 9 E N 1.381 121.591 120.200 0.016 0.000 2.338 9 E HA 0.256 4.606 4.350 0.000 0.000 0.272 9 E C -0.604 175.994 176.600 -0.004 0.000 1.029 9 E CA -0.321 56.086 56.400 0.011 0.000 0.872 9 E CB 1.304 31.013 29.700 0.015 0.000 1.015 9 E HN 0.359 nan 8.360 nan 0.000 0.417 10 V N 1.863 121.779 119.914 0.003 0.000 2.408 10 V HA 0.613 4.733 4.120 0.000 0.000 0.267 10 V C 0.399 176.536 176.094 0.072 0.000 1.047 10 V CA -0.183 62.127 62.300 0.018 0.000 0.937 10 V CB 1.006 32.841 31.823 0.019 0.000 0.999 10 V HN 0.696 nan 8.190 nan 0.000 0.472 11 A N 4.043 126.907 122.820 0.074 0.000 3.181 11 A HA 0.607 4.927 4.320 0.000 0.000 0.293 11 A C 0.192 177.897 177.584 0.203 0.000 1.346 11 A CA 0.037 52.172 52.037 0.162 0.000 1.018 11 A CB -1.009 18.021 19.000 0.050 0.000 1.093 11 A HN 1.126 nan 8.150 nan 0.000 0.629 12 D N -2.145 118.420 120.400 0.275 0.000 2.825 12 D HA 0.103 4.743 4.640 0.000 0.000 0.327 12 D C -0.240 176.311 176.300 0.419 0.000 1.277 12 D CA -0.303 53.782 54.000 0.142 0.000 0.950 12 D CB -0.252 40.542 40.800 -0.009 0.000 1.438 12 D HN 0.105 nan 8.370 nan 0.000 0.526 13 N N -1.950 116.880 118.700 0.216 0.000 2.251 13 N HA 0.092 4.832 4.740 0.000 0.000 0.217 13 N C 0.285 175.863 175.510 0.114 0.000 1.124 13 N CA -0.424 52.775 53.050 0.249 0.000 0.843 13 N CB 0.315 38.942 38.487 0.232 0.000 1.024 13 N HN 0.236 nan 8.380 nan 0.000 0.501 14 T N -0.144 114.459 114.554 0.080 0.000 2.896 14 T HA -0.112 4.238 4.350 0.000 0.000 0.270 14 T C 1.771 176.495 174.700 0.040 0.000 1.104 14 T CA 1.666 63.792 62.100 0.045 0.000 1.115 14 T CB -0.602 68.285 68.868 0.031 0.000 0.843 14 T HN 0.752 nan 8.240 nan 0.000 0.523 15 G N 0.849 109.680 108.800 0.052 0.000 2.253 15 G HA2 -0.173 3.787 3.960 0.000 0.000 0.251 15 G HA3 -0.173 3.787 3.960 0.000 0.000 0.251 15 G C 0.326 175.237 174.900 0.018 0.000 0.998 15 G CA 0.071 45.190 45.100 0.032 0.000 0.621 15 G HN 1.011 nan 8.290 nan 0.000 0.524 16 A N -0.034 122.795 122.820 0.016 0.000 2.477 16 A HA 0.694 5.014 4.320 0.000 0.000 0.246 16 A C 1.399 178.985 177.584 0.003 0.000 1.078 16 A CA 0.955 52.992 52.037 0.001 0.000 0.770 16 A CB 0.427 19.423 19.000 -0.008 0.000 1.011 16 A HN 0.252 nan 8.150 nan 0.000 0.494 17 R N 0.514 121.010 120.500 -0.007 0.000 2.164 17 R HA 0.247 4.587 4.340 0.000 0.000 0.198 17 R C -0.091 176.205 176.300 -0.007 0.000 1.028 17 R CA 1.109 57.205 56.100 -0.006 0.000 1.083 17 R CB -0.100 30.197 30.300 -0.006 0.000 1.026 17 R HN 0.773 nan 8.270 nan 0.000 0.514 18 K N 0.422 120.809 120.400 -0.022 0.000 2.464 18 K HA 0.503 4.823 4.320 0.000 0.000 0.253 18 K C -0.832 175.670 176.600 -0.163 0.000 0.933 18 K CA -0.508 55.749 56.287 -0.050 0.000 0.801 18 K CB 2.778 35.298 32.500 0.034 0.000 1.271 18 K HN -0.003 nan 8.250 nan 0.000 0.430 19 I N -0.795 119.632 120.570 -0.239 0.000 2.730 19 I HA 0.531 4.701 4.170 0.000 0.000 0.298 19 I C -0.997 174.821 176.117 -0.499 0.000 1.089 19 I CA -1.081 60.030 61.300 -0.314 0.000 1.041 19 I CB 2.185 40.087 38.000 -0.162 0.000 1.235 19 I HN 0.584 nan 8.210 nan 0.000 0.423 20 M N 6.393 125.681 119.600 -0.519 0.000 2.129 20 M HA 0.367 4.847 4.480 0.000 0.000 0.348 20 M C -0.406 175.810 176.300 -0.139 0.000 1.116 20 M CA -0.414 54.657 55.300 -0.381 0.000 1.022 20 M CB 1.218 33.641 32.600 -0.294 0.000 1.599 20 M HN 1.006 nan 8.290 nan 0.000 0.449 21 C N 6.203 125.468 119.300 -0.058 0.000 2.611 21 C HA 0.104 4.564 4.460 0.000 0.000 0.416 21 C C 1.338 176.322 174.990 -0.011 0.000 1.366 21 C CA -0.318 58.685 59.018 -0.024 0.000 1.761 21 C CB -0.349 27.394 27.740 0.005 0.000 2.619 21 C HN 0.980 nan 8.230 nan 0.000 0.606 22 I N 3.012 123.574 120.570 -0.015 0.000 3.883 22 I HA 0.325 4.495 4.170 0.000 0.000 0.305 22 I C 0.929 177.043 176.117 -0.005 0.000 1.247 22 I CA 0.799 62.094 61.300 -0.008 0.000 1.350 22 I CB -0.518 37.474 38.000 -0.013 0.000 1.194 22 I HN 0.827 nan 8.210 nan 0.000 0.441 23 R N -0.448 120.048 120.500 -0.006 0.000 2.594 23 R HA 0.429 4.769 4.340 0.000 0.000 0.265 23 R C -1.683 174.615 176.300 -0.003 0.000 1.070 23 R CA -0.409 55.687 56.100 -0.006 0.000 0.909 23 R CB 1.936 32.233 30.300 -0.006 0.000 1.243 23 R HN -0.199 nan 8.270 nan 0.000 0.455 24 V N 5.827 125.737 119.914 -0.005 0.000 2.432 24 V HA 0.454 4.574 4.120 0.000 0.000 0.275 24 V C -0.675 175.422 176.094 0.004 0.000 1.043 24 V CA -0.468 61.834 62.300 0.002 0.000 0.925 24 V CB 1.090 32.917 31.823 0.006 0.000 0.985 24 V HN 0.766 nan 8.190 nan 0.000 0.466 25 L N 8.452 129.683 121.223 0.013 0.000 2.389 25 L HA 0.437 4.777 4.340 0.000 0.000 0.265 25 L C 0.686 177.570 176.870 0.023 0.000 1.167 25 L CA 0.052 54.903 54.840 0.017 0.000 1.045 25 L CB -0.247 41.827 42.059 0.025 0.000 1.351 25 L HN 0.793 nan 8.230 nan 0.000 0.419 26 K N 0.752 121.161 120.400 0.016 0.000 3.224 26 K HA 0.469 4.789 4.320 0.000 0.000 0.302 26 K C 0.890 177.496 176.600 0.010 0.000 0.977 26 K CA -0.367 55.931 56.287 0.019 0.000 1.343 26 K CB -0.063 32.450 32.500 0.022 0.000 3.431 26 K HN 0.405 nan 8.250 nan 0.000 1.096 27 G N 0.578 109.382 108.800 0.006 0.000 2.466 27 G HA2 -0.125 3.835 3.960 0.000 0.000 0.279 27 G HA3 -0.125 3.835 3.960 0.000 0.000 0.279 27 G C 0.964 175.862 174.900 -0.003 0.000 1.410 27 G CA 0.617 45.719 45.100 0.002 0.000 1.065 27 G HN 0.454 nan 8.290 nan 0.000 0.547 28 S N -0.202 115.495 115.700 -0.005 0.000 2.420 28 S HA -0.179 4.291 4.470 0.000 0.000 0.237 28 S C 1.209 175.800 174.600 -0.014 0.000 1.023 28 S CA 1.985 60.181 58.200 -0.008 0.000 0.991 28 S CB -0.320 62.875 63.200 -0.007 0.000 0.792 28 S HN 0.992 nan 8.310 nan 0.000 0.488 29 N N -0.125 118.563 118.700 -0.020 0.000 2.471 29 N HA 0.238 4.978 4.740 0.000 0.000 0.264 29 N C -0.484 174.996 175.510 -0.051 0.000 1.493 29 N CA 0.166 53.196 53.050 -0.033 0.000 0.932 29 N CB -0.540 37.929 38.487 -0.031 0.000 1.405 29 N HN 0.355 nan 8.380 nan 0.000 0.505 30 A N 1.167 123.961 122.820 -0.043 0.000 2.567 30 A HA 0.173 4.493 4.320 0.000 0.000 0.240 30 A C 1.267 178.773 177.584 -0.130 0.000 1.053 30 A CA 0.090 52.094 52.037 -0.055 0.000 0.755 30 A CB 0.607 19.595 19.000 -0.020 0.000 0.978 30 A HN 0.260 nan 8.150 nan 0.000 0.507 31 K N 1.151 121.419 120.400 -0.220 0.000 2.007 31 K HA -0.026 4.294 4.320 0.000 0.000 0.206 31 K C -0.333 175.817 176.600 -0.750 0.000 1.047 31 K CA 1.551 57.492 56.287 -0.576 0.000 0.937 31 K CB -0.229 31.779 32.500 -0.819 0.000 0.718 31 K HN 0.781 nan 8.250 nan 0.000 0.438 32 Y N -0.903 119.404 120.300 0.012 0.000 2.576 32 Y HA 0.556 5.106 4.550 0.000 0.000 0.346 32 Y C -0.305 175.601 175.900 0.010 0.000 1.018 32 Y CA -1.488 56.619 58.100 0.012 0.000 1.050 32 Y CB 1.597 40.065 38.460 0.013 0.000 1.280 32 Y HN -0.093 nan 8.280 nan 0.000 0.474 33 A N 0.967 123.883 122.820 0.160 0.000 2.324 33 A HA 0.769 5.089 4.320 0.000 0.000 0.330 33 A C -0.229 177.402 177.584 0.080 0.000 1.165 33 A CA -0.410 51.681 52.037 0.091 0.000 0.813 33 A CB 1.516 20.545 19.000 0.048 0.000 1.197 33 A HN 0.740 nan 8.150 nan 0.000 0.484 34 T N 0.171 114.755 114.554 0.051 0.000 2.718 34 T HA 0.470 4.820 4.350 0.000 0.000 0.267 34 T C -0.397 174.299 174.700 -0.006 0.000 0.957 34 T CA -0.365 61.752 62.100 0.029 0.000 1.025 34 T CB 0.772 69.662 68.868 0.036 0.000 1.355 34 T HN 0.677 nan 8.240 nan 0.000 0.572 35 V N 1.913 121.821 119.914 -0.010 0.000 2.583 35 V HA 0.327 4.447 4.120 0.000 0.000 0.302 35 V C 1.670 177.724 176.094 -0.068 0.000 1.033 35 V CA 1.776 64.047 62.300 -0.050 0.000 1.194 35 V CB -0.055 31.759 31.823 -0.014 0.000 0.879 35 V HN 1.309 nan 8.190 nan 0.000 0.482 36 G N 3.608 112.312 108.800 -0.161 0.000 2.137 36 G HA2 -0.172 3.788 3.960 0.000 0.000 0.237 36 G HA3 -0.172 3.788 3.960 0.000 0.000 0.237 36 G C -0.153 174.692 174.900 -0.091 0.000 1.002 36 G CA 0.067 45.038 45.100 -0.216 0.000 0.702 36 G HN 0.689 nan 8.290 nan 0.000 0.515 37 D N -0.499 119.859 120.400 -0.070 0.000 2.268 37 D HA 0.570 5.210 4.640 0.000 0.000 0.249 37 D C 0.650 176.943 176.300 -0.011 0.000 1.008 37 D CA -0.333 53.669 54.000 0.005 0.000 0.939 37 D CB 2.086 42.898 40.800 0.020 0.000 1.170 37 D HN 0.105 nan 8.370 nan 0.000 0.468 38 V N 1.554 121.500 119.914 0.054 0.000 2.644 38 V HA 0.480 4.600 4.120 0.000 0.000 0.295 38 V C 0.517 176.626 176.094 0.024 0.000 1.053 38 V CA -0.627 61.704 62.300 0.053 0.000 0.987 38 V CB 1.151 33.035 31.823 0.101 0.000 1.006 38 V HN 0.414 nan 8.190 nan 0.000 0.472 39 I N 1.064 121.640 120.570 0.009 0.000 2.865 39 I HA 0.769 4.939 4.170 0.000 0.000 0.302 39 I C -0.601 175.516 176.117 0.000 0.000 1.140 39 I CA -1.050 60.252 61.300 0.003 0.000 1.021 39 I CB 2.197 40.193 38.000 -0.006 0.000 1.233 39 I HN 0.279 nan 8.210 nan 0.000 0.427 40 V N 3.356 123.269 119.914 -0.002 0.000 2.834 40 V HA 0.837 4.957 4.120 0.000 0.000 0.301 40 V C 0.550 176.633 176.094 -0.019 0.000 1.066 40 V CA 0.097 62.393 62.300 -0.008 0.000 1.052 40 V CB 0.990 32.810 31.823 -0.005 0.000 1.021 40 V HN 1.044 nan 8.190 nan 0.000 0.480 41 A N 2.280 125.083 122.820 -0.028 0.000 2.594 41 A HA 0.706 5.026 4.320 0.000 0.000 0.296 41 A C -0.359 177.193 177.584 -0.053 0.000 1.061 41 A CA -0.129 51.880 52.037 -0.047 0.000 0.689 41 A CB 1.579 20.540 19.000 -0.066 0.000 1.280 41 A HN 1.135 nan 8.150 nan 0.000 0.406 42 S N 0.332 115.992 115.700 -0.068 0.000 2.617 42 S HA 0.596 5.066 4.470 0.000 0.000 0.269 42 S C -0.167 174.374 174.600 -0.099 0.000 1.292 42 S CA -0.445 57.716 58.200 -0.065 0.000 1.010 42 S CB 1.154 64.322 63.200 -0.053 0.000 0.944 42 S HN 1.321 nan 8.310 nan 0.000 0.536 43 V N 4.184 124.054 119.914 -0.074 0.000 2.353 43 V HA 0.281 4.401 4.120 0.000 0.000 0.264 43 V C 0.929 176.976 176.094 -0.079 0.000 1.049 43 V CA -0.516 61.735 62.300 -0.081 0.000 0.896 43 V CB 0.689 32.484 31.823 -0.046 0.000 1.025 43 V HN 0.879 nan 8.190 nan 0.000 0.475 44 K N 3.298 123.620 120.400 -0.129 0.000 2.211 44 K HA 0.114 4.434 4.320 0.000 0.000 0.201 44 K C 0.672 177.267 176.600 -0.008 0.000 1.052 44 K CA 0.613 56.853 56.287 -0.078 0.000 0.973 44 K CB 0.499 32.903 32.500 -0.161 0.000 0.766 44 K HN 0.932 nan 8.250 nan 0.000 0.466 45 E N -0.940 119.248 120.200 -0.019 0.000 2.352 45 E HA 0.636 4.986 4.350 0.000 0.000 0.280 45 E C -1.635 174.962 176.600 -0.004 0.000 0.930 45 E CA -0.934 55.471 56.400 0.008 0.000 0.765 45 E CB 2.123 31.847 29.700 0.040 0.000 1.219 45 E HN -0.058 nan 8.360 nan 0.000 0.434 46 A N 2.481 125.301 122.820 -0.000 0.000 2.609 46 A HA 0.619 4.939 4.320 0.000 0.000 0.291 46 A C -1.447 176.137 177.584 0.000 0.000 1.096 46 A CA -0.794 51.242 52.037 -0.002 0.000 0.684 46 A CB 1.021 20.019 19.000 -0.004 0.000 1.282 46 A HN 0.503 nan 8.150 nan 0.000 0.412 47 I N 1.411 121.981 120.570 0.000 0.000 2.720 47 I HA 0.340 4.510 4.170 0.000 0.000 0.287 47 I C -1.185 174.933 176.117 0.003 0.000 1.090 47 I CA -1.338 59.962 61.300 0.000 0.000 1.384 47 I CB 0.391 38.390 38.000 -0.001 0.000 1.420 47 I HN 0.546 nan 8.210 nan 0.000 0.575 48 P HA -0.183 nan 4.420 nan 0.000 0.207 48 P C 0.255 177.558 177.300 0.005 0.000 0.926 48 P CA 1.497 64.599 63.100 0.003 0.000 0.982 48 P CB 0.039 31.741 31.700 0.003 0.000 0.686 49 R N 0.514 121.018 120.500 0.006 0.000 3.385 49 R HA 0.227 4.567 4.340 0.000 0.000 0.236 49 R C 0.980 177.285 176.300 0.009 0.000 1.663 49 R CA 0.120 56.224 56.100 0.007 0.000 1.444 49 R CB -1.725 28.580 30.300 0.007 0.000 1.218 49 R HN 0.205 nan 8.270 nan 0.000 0.575 50 G N 0.111 108.917 108.800 0.009 0.000 2.664 50 G HA2 0.193 4.153 3.960 0.000 0.000 0.242 50 G HA3 0.193 4.153 3.960 0.000 0.000 0.242 50 G C 0.877 175.783 174.900 0.011 0.000 1.225 50 G CA 0.035 45.143 45.100 0.012 0.000 0.849 50 G HN 0.322 nan 8.290 nan 0.000 0.581 51 A N -0.205 122.623 122.820 0.013 0.000 2.248 51 A HA 0.410 4.730 4.320 0.000 0.000 0.210 51 A C 0.697 178.285 177.584 0.007 0.000 1.174 51 A CA 0.763 52.806 52.037 0.010 0.000 0.750 51 A CB -0.096 18.911 19.000 0.011 0.000 0.780 51 A HN 0.837 nan 8.150 nan 0.000 0.478 52 V N -0.766 119.151 119.914 0.006 0.000 3.000 52 V HA 0.403 4.523 4.120 0.000 0.000 0.300 52 V C -1.218 174.876 176.094 0.000 0.000 1.251 52 V CA -0.857 61.444 62.300 0.002 0.000 0.972 52 V CB 2.434 34.258 31.823 0.001 0.000 1.065 52 V HN 0.454 nan 8.190 nan 0.000 0.431 53 K N 2.366 122.764 120.400 -0.003 0.000 2.395 53 K HA 0.583 4.903 4.320 0.000 0.000 0.247 53 K C -0.782 175.813 176.600 -0.008 0.000 0.973 53 K CA -0.876 55.409 56.287 -0.004 0.000 0.828 53 K CB 2.071 34.570 32.500 -0.001 0.000 1.272 53 K HN 0.674 nan 8.250 nan 0.000 0.439 54 E N 0.435 120.631 120.200 -0.007 0.000 2.558 54 E HA -0.006 4.344 4.350 0.000 0.000 0.255 54 E C 0.668 177.263 176.600 -0.008 0.000 0.968 54 E CA 1.157 57.552 56.400 -0.009 0.000 0.939 54 E CB 0.222 29.921 29.700 -0.002 0.000 0.921 54 E HN 0.854 nan 8.360 nan 0.000 0.477 55 G N 3.610 112.402 108.800 -0.014 0.000 2.339 55 G HA2 -0.214 3.746 3.960 0.000 0.000 0.209 55 G HA3 -0.214 3.746 3.960 0.000 0.000 0.209 55 G C -0.203 174.689 174.900 -0.013 0.000 1.015 55 G CA -0.297 44.797 45.100 -0.011 0.000 0.635 55 G HN 0.568 nan 8.290 nan 0.000 0.499 56 D N 1.304 121.695 120.400 -0.014 0.000 2.458 56 D HA 0.404 5.044 4.640 0.000 0.000 0.243 56 D C 0.660 176.949 176.300 -0.018 0.000 1.146 56 D CA 0.134 54.126 54.000 -0.013 0.000 0.877 56 D CB 1.617 42.410 40.800 -0.011 0.000 1.176 56 D HN 0.236 nan 8.370 nan 0.000 0.461 57 V N 3.616 123.522 119.914 -0.015 0.000 2.455 57 V HA 0.272 4.392 4.120 0.000 0.000 0.273 57 V C 0.626 176.712 176.094 -0.014 0.000 1.045 57 V CA -0.245 62.045 62.300 -0.016 0.000 0.976 57 V CB 0.866 32.682 31.823 -0.012 0.000 0.993 57 V HN 0.410 nan 8.190 nan 0.000 0.475 58 V N 3.373 123.276 119.914 -0.018 0.000 3.158 58 V HA 0.731 4.851 4.120 0.000 0.000 0.311 58 V C -0.541 175.548 176.094 -0.009 0.000 1.181 58 V CA -1.181 61.111 62.300 -0.012 0.000 1.054 58 V CB 2.301 34.114 31.823 -0.015 0.000 1.085 58 V HN 0.689 nan 8.190 nan 0.000 0.446 59 K N 0.744 121.144 120.400 -0.000 0.000 2.139 59 K HA 0.939 5.259 4.320 0.000 0.000 0.243 59 K C -0.536 176.066 176.600 0.003 0.000 0.983 59 K CA -0.140 56.151 56.287 0.007 0.000 0.890 59 K CB 1.884 34.398 32.500 0.023 0.000 1.090 59 K HN 1.334 nan 8.250 nan 0.000 0.445 60 A N 0.441 123.262 122.820 0.001 0.000 2.597 60 A HA 0.429 4.749 4.320 0.000 0.000 0.292 60 A C -1.905 175.653 177.584 -0.044 0.000 1.057 60 A CA -0.661 51.366 52.037 -0.017 0.000 0.674 60 A CB 1.446 20.426 19.000 -0.034 0.000 1.278 60 A HN 0.397 nan 8.150 nan 0.000 0.416 61 V N 1.772 121.623 119.914 -0.106 0.000 2.459 61 V HA 0.569 4.689 4.120 0.000 0.000 0.295 61 V C -0.250 175.710 176.094 -0.225 0.000 1.029 61 V CA -0.486 61.676 62.300 -0.229 0.000 0.874 61 V CB 1.476 32.970 31.823 -0.550 0.000 0.985 61 V HN 0.960 nan 8.190 nan 0.000 0.438 62 V N 7.575 127.376 119.914 -0.187 0.000 2.485 62 V HA 0.059 4.179 4.120 0.000 0.000 0.287 62 V C 1.094 177.063 176.094 -0.208 0.000 1.022 62 V CA 1.213 63.422 62.300 -0.153 0.000 1.067 62 V CB 1.201 32.967 31.823 -0.095 0.000 0.967 62 V HN 0.960 nan 8.190 nan 0.000 0.479 63 V N 3.692 123.480 119.914 -0.209 0.000 3.612 63 V HA 0.492 4.612 4.120 0.000 0.000 0.268 63 V C 0.679 176.561 176.094 -0.353 0.000 1.365 63 V CA 0.228 62.376 62.300 -0.253 0.000 1.044 63 V CB 0.188 31.871 31.823 -0.233 0.000 0.820 63 V HN 0.765 nan 8.190 nan 0.000 0.444 64 R N 0.721 121.007 120.500 -0.357 0.000 2.626 64 R HA 0.650 4.990 4.340 0.000 0.000 0.274 64 R C -1.125 175.058 176.300 -0.196 0.000 1.031 64 R CA 0.367 56.116 56.100 -0.585 0.000 0.898 64 R CB 2.287 32.123 30.300 -0.772 0.000 1.222 64 R HN 0.513 nan 8.270 nan 0.000 0.455 65 T N -1.493 113.078 114.554 0.028 0.000 2.909 65 T HA 0.286 4.636 4.350 0.000 0.000 0.299 65 T C 0.431 175.239 174.700 0.181 0.000 1.073 65 T CA -0.943 61.216 62.100 0.098 0.000 0.999 65 T CB 2.380 71.294 68.868 0.077 0.000 1.098 65 T HN 0.482 nan 8.240 nan 0.000 0.477 66 K N 1.110 121.575 120.400 0.107 0.000 2.103 66 K HA 0.129 4.449 4.320 0.000 0.000 0.204 66 K C 0.826 177.462 176.600 0.060 0.000 1.052 66 K CA 0.951 57.292 56.287 0.090 0.000 0.945 66 K CB -0.210 32.325 32.500 0.057 0.000 0.722 66 K HN 0.591 nan 8.250 nan 0.000 0.443 67 K N 2.593 123.017 120.400 0.040 0.000 2.379 67 K HA -0.029 4.291 4.320 0.000 0.000 0.284 67 K C -0.460 176.156 176.600 0.026 0.000 1.044 67 K CA -0.243 56.051 56.287 0.012 0.000 0.974 67 K CB 0.390 32.877 32.500 -0.021 0.000 0.962 67 K HN 0.213 nan 8.250 nan 0.000 0.474 68 E N 3.641 123.843 120.200 0.003 0.000 2.442 68 E HA -0.052 4.298 4.350 0.000 0.000 0.260 68 E C -0.608 175.997 176.600 0.009 0.000 1.148 68 E CA 0.203 56.601 56.400 -0.004 0.000 0.976 68 E CB 0.413 30.096 29.700 -0.029 0.000 0.967 68 E HN 0.465 nan 8.360 nan 0.000 0.454 69 I N 1.290 121.868 120.570 0.013 0.000 2.418 69 I HA 0.221 4.391 4.170 0.000 0.000 0.287 69 I C 0.225 176.346 176.117 0.007 0.000 1.008 69 I CA -0.550 60.763 61.300 0.022 0.000 1.104 69 I CB 1.700 39.734 38.000 0.055 0.000 1.264 69 I HN 0.321 nan 8.210 nan 0.000 0.438 70 K N 6.035 126.437 120.400 0.004 0.000 2.185 70 K HA 0.624 4.944 4.320 0.000 0.000 0.271 70 K C -0.441 176.164 176.600 0.008 0.000 1.013 70 K CA -0.625 55.663 56.287 0.001 0.000 0.943 70 K CB 0.995 33.494 32.500 -0.002 0.000 0.998 70 K HN 0.459 nan 8.250 nan 0.000 0.468 71 R N 1.714 122.217 120.500 0.005 0.000 2.750 71 R HA 0.199 4.539 4.340 0.000 0.000 0.281 71 R C -1.860 174.445 176.300 0.008 0.000 0.972 71 R CA -1.956 54.150 56.100 0.010 0.000 0.912 71 R CB 1.419 31.725 30.300 0.011 0.000 1.187 71 R HN 0.405 nan 8.270 nan 0.000 0.464 72 P HA -0.210 nan 4.420 nan 0.000 0.222 72 P C 0.304 177.607 177.300 0.006 0.000 1.142 72 P CA 1.353 64.458 63.100 0.009 0.000 0.788 72 P CB 0.227 31.933 31.700 0.011 0.000 0.767 73 D N -0.993 119.410 120.400 0.005 0.000 2.317 73 D HA -0.001 4.639 4.640 0.000 0.000 0.211 73 D C 1.553 177.854 176.300 0.000 0.000 0.966 73 D CA 1.178 55.180 54.000 0.003 0.000 0.876 73 D CB -0.716 40.086 40.800 0.003 0.000 0.927 73 D HN 0.286 nan 8.370 nan 0.000 0.519 74 G N -0.250 108.550 108.800 -0.001 0.000 2.211 74 G HA2 -0.214 3.746 3.960 0.000 0.000 0.201 74 G HA3 -0.214 3.746 3.960 0.000 0.000 0.201 74 G C 0.249 175.144 174.900 -0.008 0.000 0.997 74 G CA 0.345 45.443 45.100 -0.004 0.000 0.652 74 G HN 0.710 nan 8.290 nan 0.000 0.500 75 S N 0.018 115.713 115.700 -0.008 0.000 2.672 75 S HA 0.927 5.397 4.470 0.000 0.000 0.276 75 S C 0.300 174.890 174.600 -0.016 0.000 1.207 75 S CA 1.016 59.207 58.200 -0.014 0.000 1.002 75 S CB 1.771 64.962 63.200 -0.015 0.000 0.998 75 S HN 1.979 nan 8.310 nan 0.000 0.542 76 A N 1.953 124.756 122.820 -0.028 0.000 2.569 76 A HA 0.863 5.183 4.320 0.000 0.000 0.290 76 A C -1.146 176.401 177.584 -0.062 0.000 1.136 76 A CA -0.808 51.210 52.037 -0.033 0.000 0.710 76 A CB 1.189 20.170 19.000 -0.031 0.000 1.303 76 A HN 1.128 nan 8.150 nan 0.000 0.413 77 I N -0.170 120.352 120.570 -0.081 0.000 2.841 77 I HA 0.700 4.870 4.170 0.000 0.000 0.298 77 I C -1.201 174.784 176.117 -0.220 0.000 1.304 77 I CA -0.634 60.560 61.300 -0.177 0.000 1.019 77 I CB 1.947 39.831 38.000 -0.193 0.000 1.282 77 I HN 0.919 nan 8.210 nan 0.000 0.432 78 R N 5.635 125.916 120.500 -0.365 0.000 2.651 78 R HA 0.593 4.933 4.340 0.000 0.000 0.278 78 R C -2.246 173.790 176.300 -0.440 0.000 1.010 78 R CA -0.378 55.565 56.100 -0.262 0.000 0.896 78 R CB 1.723 31.953 30.300 -0.116 0.000 1.211 78 R HN 0.479 nan 8.270 nan 0.000 0.456 79 F N 1.075 121.023 119.950 -0.005 0.000 2.541 79 F HA 0.306 4.833 4.527 0.000 0.000 0.331 79 F C 0.958 176.758 175.800 -0.000 0.000 1.057 79 F CA -0.655 57.345 58.000 -0.001 0.000 0.975 79 F CB 1.583 40.583 39.000 -0.000 0.000 1.246 79 F HN 0.581 nan 8.300 nan 0.000 0.484 80 D N -0.053 120.465 120.400 0.197 0.000 2.363 80 D HA 0.037 4.677 4.640 0.000 0.000 0.226 80 D C -0.307 176.051 176.300 0.097 0.000 1.020 80 D CA 0.935 54.999 54.000 0.107 0.000 0.892 80 D CB -0.196 40.651 40.800 0.080 0.000 0.900 80 D HN 0.532 nan 8.370 nan 0.000 0.531 81 D N -1.642 118.831 120.400 0.121 0.000 2.759 81 D HA 0.199 4.839 4.640 0.000 0.000 0.321 81 D C -1.102 175.234 176.300 0.060 0.000 1.267 81 D CA -0.877 53.167 54.000 0.074 0.000 0.933 81 D CB 0.093 40.923 40.800 0.050 0.000 1.431 81 D HN -0.231 nan 8.370 nan 0.000 0.504 82 N N -0.963 117.757 118.700 0.034 0.000 2.407 82 N HA 0.691 5.431 4.740 0.000 0.000 0.277 82 N C -1.205 174.292 175.510 -0.021 0.000 0.995 82 N CA -0.708 52.346 53.050 0.006 0.000 0.903 82 N CB 2.227 40.729 38.487 0.026 0.000 1.218 82 N HN 0.664 nan 8.380 nan 0.000 0.487 83 A N 1.099 123.876 122.820 -0.072 0.000 2.393 83 A HA 0.895 5.215 4.320 0.000 0.000 0.306 83 A C -0.992 176.533 177.584 -0.099 0.000 1.050 83 A CA -0.670 51.320 52.037 -0.077 0.000 0.724 83 A CB 1.162 20.105 19.000 -0.095 0.000 1.248 83 A HN 0.684 nan 8.150 nan 0.000 0.424 84 A N 1.078 123.853 122.820 -0.075 0.000 2.350 84 A HA 0.808 5.128 4.320 0.000 0.000 0.318 84 A C -0.925 176.616 177.584 -0.071 0.000 1.132 84 A CA -0.575 51.409 52.037 -0.089 0.000 0.811 84 A CB 1.409 20.364 19.000 -0.075 0.000 1.313 84 A HN 1.237 nan 8.150 nan 0.000 0.454 85 V N 1.948 121.811 119.914 -0.086 0.000 2.417 85 V HA 0.279 4.399 4.120 0.000 0.000 0.291 85 V C -0.421 175.653 176.094 -0.035 0.000 1.024 85 V CA -0.350 61.918 62.300 -0.055 0.000 0.861 85 V CB 1.221 33.004 31.823 -0.067 0.000 0.985 85 V HN 0.712 nan 8.190 nan 0.000 0.436 86 I N 6.447 127.008 120.570 -0.015 0.000 2.710 86 I HA 0.090 4.260 4.170 0.000 0.000 0.286 86 I C 0.166 176.290 176.117 0.012 0.000 1.181 86 I CA 0.918 62.215 61.300 -0.004 0.000 1.430 86 I CB 0.106 38.105 38.000 -0.001 0.000 1.367 86 I HN 0.285 nan 8.210 nan 0.000 0.577 87 I N 5.667 126.252 120.570 0.025 0.000 2.846 87 I HA 0.338 4.508 4.170 0.000 0.000 0.307 87 I C 0.047 176.188 176.117 0.039 0.000 1.053 87 I CA -0.779 60.553 61.300 0.054 0.000 1.050 87 I CB 1.759 39.817 38.000 0.097 0.000 1.239 87 I HN 0.656 nan 8.210 nan 0.000 0.439 88 N N 1.965 120.689 118.700 0.040 0.000 2.477 88 N HA 0.166 4.906 4.740 0.000 0.000 0.284 88 N C 0.205 175.728 175.510 0.021 0.000 1.182 88 N CA -0.300 52.763 53.050 0.022 0.000 0.949 88 N CB 1.244 39.738 38.487 0.013 0.000 1.204 88 N HN 0.411 nan 8.380 nan 0.000 0.526 89 N N 0.507 119.214 118.700 0.011 0.000 2.513 89 N HA -0.132 4.608 4.740 0.000 0.000 0.187 89 N C 0.414 175.922 175.510 -0.003 0.000 1.056 89 N CA 1.356 54.410 53.050 0.007 0.000 0.907 89 N CB 0.110 38.598 38.487 0.002 0.000 0.954 89 N HN 0.571 nan 8.380 nan 0.000 0.445 90 Q N -0.591 119.204 119.800 -0.009 0.000 2.194 90 Q HA 0.284 4.624 4.340 0.000 0.000 0.214 90 Q C -0.123 175.849 176.000 -0.046 0.000 0.838 90 Q CA -0.145 55.641 55.803 -0.028 0.000 0.972 90 Q CB 1.052 29.774 28.738 -0.027 0.000 1.131 90 Q HN 0.110 nan 8.270 nan 0.000 0.498 91 L N 0.059 121.272 121.223 -0.017 0.000 4.793 91 L HA -0.189 4.151 4.340 0.000 0.000 0.404 91 L C -0.542 176.340 176.870 0.020 0.000 1.022 91 L CA 0.935 55.770 54.840 -0.008 0.000 1.242 91 L CB -2.017 39.931 42.059 -0.185 0.000 2.049 91 L HN 0.410 nan 8.230 nan 0.000 0.637 92 E N 2.183 122.391 120.200 0.014 0.000 2.313 92 E HA 0.377 4.727 4.350 0.000 0.000 0.272 92 E C -1.986 174.640 176.600 0.044 0.000 1.038 92 E CA -1.817 54.597 56.400 0.024 0.000 0.863 92 E CB 0.818 30.518 29.700 0.000 0.000 1.060 92 E HN 0.062 nan 8.360 nan 0.000 0.402 93 P HA 0.045 nan 4.420 nan 0.000 0.271 93 P C -0.043 177.264 177.300 0.011 0.000 1.216 93 P CA 0.032 63.150 63.100 0.029 0.000 0.771 93 P CB 0.792 32.499 31.700 0.011 0.000 0.864 94 R N 1.713 122.219 120.500 0.010 0.000 2.236 94 R HA 0.052 4.392 4.340 0.000 0.000 0.208 94 R C 1.488 177.789 176.300 0.000 0.000 1.036 94 R CA 0.553 56.657 56.100 0.005 0.000 1.001 94 R CB -0.229 30.076 30.300 0.007 0.000 0.896 94 R HN 0.583 nan 8.270 nan 0.000 0.464 95 G N -0.314 108.482 108.800 -0.006 0.000 2.508 95 G HA2 0.102 4.062 3.960 0.000 0.000 0.278 95 G HA3 0.102 4.062 3.960 0.000 0.000 0.278 95 G C 0.701 175.582 174.900 -0.031 0.000 1.389 95 G CA 0.350 45.441 45.100 -0.016 0.000 1.050 95 G HN 0.219 nan 8.290 nan 0.000 0.522 96 T N -3.998 110.525 114.554 -0.053 0.000 3.080 96 T HA 0.367 4.717 4.350 0.000 0.000 0.280 96 T C 0.675 175.310 174.700 -0.109 0.000 0.926 96 T CA -0.242 61.822 62.100 -0.059 0.000 0.883 96 T CB 0.425 69.273 68.868 -0.034 0.000 1.194 96 T HN 0.335 nan 8.240 nan 0.000 0.541 97 R N 0.992 121.378 120.500 -0.191 0.000 2.837 97 R HA 0.761 5.101 4.340 0.000 0.000 0.271 97 R C -1.467 174.545 176.300 -0.481 0.000 0.993 97 R CA -0.653 55.231 56.100 -0.360 0.000 0.931 97 R CB 2.406 32.391 30.300 -0.526 0.000 1.206 97 R HN 0.271 nan 8.270 nan 0.000 0.474 98 V N 0.228 119.833 119.914 -0.516 0.000 2.638 98 V HA 0.658 4.778 4.120 0.000 0.000 0.306 98 V C -1.400 174.391 176.094 -0.505 0.000 1.052 98 V CA -0.785 61.226 62.300 -0.483 0.000 0.885 98 V CB 1.570 33.270 31.823 -0.205 0.000 0.999 98 V HN 0.539 nan 8.190 nan 0.000 0.424 99 F N 4.144 124.080 119.950 -0.024 0.000 2.422 99 F HA 0.946 5.473 4.527 0.000 0.000 0.333 99 F C 1.057 176.842 175.800 -0.026 0.000 1.095 99 F CA 0.281 58.270 58.000 -0.018 0.000 1.038 99 F CB 1.495 40.486 39.000 -0.014 0.000 1.156 99 F HN 1.252 nan 8.300 nan 0.000 0.483 100 G N 2.538 111.439 108.800 0.168 0.000 2.755 100 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 100 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 100 G C -3.055 171.867 174.900 0.036 0.000 1.427 100 G CA -1.495 43.661 45.100 0.093 0.000 0.873 100 G HN 0.517 nan 8.290 nan 0.000 0.580 101 P HA 0.491 nan 4.420 nan 0.000 0.271 101 P C 0.307 177.573 177.300 -0.057 0.000 1.233 101 P CA 0.439 63.578 63.100 0.065 0.000 0.789 101 P CB 1.220 33.046 31.700 0.209 0.000 0.951 102 V N -3.583 116.311 119.914 -0.033 0.000 3.078 102 V HA 0.827 4.947 4.120 0.000 0.000 0.311 102 V C -0.559 175.532 176.094 -0.006 0.000 1.138 102 V CA -1.546 60.669 62.300 -0.142 0.000 1.007 102 V CB 1.405 33.155 31.823 -0.121 0.000 1.045 102 V HN 0.672 nan 8.190 nan 0.000 0.432 103 A N 2.889 125.685 122.820 -0.039 0.000 2.409 103 A HA 0.493 4.813 4.320 0.000 0.000 0.267 103 A C 1.269 178.891 177.584 0.064 0.000 1.127 103 A CA 0.169 52.279 52.037 0.122 0.000 0.795 103 A CB 0.152 19.232 19.000 0.134 0.000 1.061 103 A HN 1.287 nan 8.150 nan 0.000 0.502 104 R N 1.662 122.212 120.500 0.083 0.000 2.200 104 R HA -0.190 4.150 4.340 0.000 0.000 0.234 104 R C 0.602 176.933 176.300 0.051 0.000 1.127 104 R CA 2.043 58.177 56.100 0.057 0.000 0.989 104 R CB -0.257 30.076 30.300 0.055 0.000 0.869 104 R HN 0.721 nan 8.270 nan 0.000 0.459 105 E N 1.178 121.409 120.200 0.053 0.000 2.233 105 E HA -0.177 4.173 4.350 0.000 0.000 0.199 105 E C 1.829 178.463 176.600 0.056 0.000 1.004 105 E CA 1.367 57.797 56.400 0.050 0.000 0.819 105 E CB -0.198 29.529 29.700 0.044 0.000 0.738 105 E HN 0.380 nan 8.360 nan 0.000 0.478 106 L N 0.029 121.273 121.223 0.035 0.000 2.042 106 L HA -0.279 4.061 4.340 0.000 0.000 0.210 106 L C 2.479 179.435 176.870 0.142 0.000 1.076 106 L CA 1.395 56.262 54.840 0.045 0.000 0.749 106 L CB -0.244 41.800 42.059 -0.025 0.000 0.893 106 L HN 0.132 nan 8.230 nan 0.000 0.432 107 R N 0.922 121.478 120.500 0.093 0.000 2.154 107 R HA -0.253 4.087 4.340 0.000 0.000 0.236 107 R C 2.085 178.439 176.300 0.090 0.000 1.121 107 R CA 2.400 58.551 56.100 0.085 0.000 0.915 107 R CB -0.616 29.718 30.300 0.056 0.000 0.856 107 R HN 0.458 nan 8.270 nan 0.000 0.431 108 E N 0.285 120.531 120.200 0.076 0.000 2.209 108 E HA -0.183 4.167 4.350 0.000 0.000 0.196 108 E C 1.357 178.006 176.600 0.081 0.000 0.993 108 E CA 0.942 57.380 56.400 0.063 0.000 0.819 108 E CB -0.130 29.602 29.700 0.053 0.000 0.745 108 E HN 0.341 nan 8.360 nan 0.000 0.477 109 K N 0.231 120.716 120.400 0.143 0.000 2.487 109 K HA 0.042 4.362 4.320 0.000 0.000 0.192 109 K C 0.950 177.630 176.600 0.133 0.000 1.027 109 K CA 0.662 57.069 56.287 0.201 0.000 1.054 109 K CB 0.355 33.065 32.500 0.350 0.000 0.824 109 K HN 0.293 nan 8.250 nan 0.000 0.510 110 G N 1.772 110.621 108.800 0.082 0.000 2.289 110 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 110 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 110 G C -0.136 174.636 174.900 -0.212 0.000 1.089 110 G CA -0.330 44.733 45.100 -0.062 0.000 0.939 110 G HN 0.307 nan 8.290 nan 0.000 0.499 111 F N 0.148 120.092 119.950 -0.009 0.000 2.942 111 F HA 0.388 4.915 4.527 0.000 0.000 0.324 111 F C 2.158 177.948 175.800 -0.016 0.000 1.265 111 F CA -0.797 57.195 58.000 -0.014 0.000 1.255 111 F CB 0.327 39.317 39.000 -0.017 0.000 1.048 111 F HN 0.149 nan 8.300 nan 0.000 0.512 112 M N -0.218 119.431 119.600 0.081 0.000 2.108 112 M HA -0.262 4.218 4.480 0.000 0.000 0.257 112 M C 2.100 178.429 176.300 0.048 0.000 1.071 112 M CA 1.765 57.097 55.300 0.053 0.000 1.093 112 M CB -0.617 31.993 32.600 0.016 0.000 1.345 112 M HN 0.266 nan 8.290 nan 0.000 0.403 113 K N -0.266 120.160 120.400 0.043 0.000 2.360 113 K HA -0.062 4.258 4.320 0.000 0.000 0.201 113 K C 1.803 178.422 176.600 0.033 0.000 1.046 113 K CA 0.694 56.998 56.287 0.028 0.000 0.945 113 K CB 0.105 32.615 32.500 0.016 0.000 0.750 113 K HN 0.357 nan 8.250 nan 0.000 0.464 114 I N 0.021 120.631 120.570 0.068 0.000 2.385 114 I HA -0.167 4.003 4.170 0.000 0.000 0.244 114 I C 2.293 178.413 176.117 0.006 0.000 1.089 114 I CA 0.691 62.009 61.300 0.031 0.000 1.410 114 I CB -0.914 37.110 38.000 0.039 0.000 1.117 114 I HN -0.154 nan 8.210 nan 0.000 0.429 115 V N 2.128 122.060 119.914 0.030 0.000 2.250 115 V HA -0.360 3.760 4.120 0.000 0.000 0.253 115 V C 2.835 178.933 176.094 0.006 0.000 1.065 115 V CA 2.634 64.944 62.300 0.018 0.000 1.039 115 V CB -1.406 30.439 31.823 0.038 0.000 0.647 115 V HN 0.590 nan 8.190 nan 0.000 0.446 116 S N 0.417 116.121 115.700 0.008 0.000 2.369 116 S HA -0.262 4.208 4.470 0.000 0.000 0.225 116 S C 1.957 176.547 174.600 -0.016 0.000 1.043 116 S CA 2.069 60.268 58.200 -0.001 0.000 1.074 116 S CB -0.950 62.250 63.200 -0.001 0.000 0.962 116 S HN 0.496 nan 8.310 nan 0.000 0.433 117 L N 1.357 122.564 121.223 -0.027 0.000 2.549 117 L HA 0.158 4.498 4.340 0.000 0.000 0.229 117 L C 1.192 178.020 176.870 -0.071 0.000 1.158 117 L CA 0.299 55.106 54.840 -0.054 0.000 0.842 117 L CB -0.659 41.358 42.059 -0.069 0.000 0.952 117 L HN 0.489 nan 8.230 nan 0.000 0.452 118 A N -0.365 122.427 122.820 -0.047 0.000 2.301 118 A HA 0.441 4.761 4.320 0.000 0.000 0.312 118 A C -1.350 176.223 177.584 -0.020 0.000 1.182 118 A CA -1.323 50.687 52.037 -0.046 0.000 0.826 118 A CB 0.372 19.350 19.000 -0.037 0.000 1.134 118 A HN -0.047 nan 8.150 nan 0.000 0.501 119 P HA -0.104 nan 4.420 nan 0.000 0.218 119 P C 0.170 177.484 177.300 0.023 0.000 1.148 119 P CA 1.284 64.391 63.100 0.011 0.000 0.822 119 P CB 0.405 32.123 31.700 0.030 0.000 0.784 120 E N -1.177 119.041 120.200 0.030 0.000 2.347 120 E HA 0.370 4.720 4.350 0.000 0.000 0.285 120 E C -1.892 174.738 176.600 0.051 0.000 0.925 120 E CA -0.625 55.800 56.400 0.042 0.000 0.779 120 E CB 2.408 32.142 29.700 0.056 0.000 1.233 120 E HN -0.369 nan 8.360 nan 0.000 0.414 121 V N 5.846 125.789 119.914 0.048 0.000 2.334 121 V HA 0.402 4.522 4.120 0.000 0.000 0.281 121 V C 0.073 176.212 176.094 0.075 0.000 1.016 121 V CA -0.360 61.975 62.300 0.059 0.000 0.832 121 V CB 1.002 32.849 31.823 0.041 0.000 0.999 121 V HN 0.646 nan 8.190 nan 0.000 0.439 122 L N 0.000 121.295 121.223 0.120 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.903 54.840 0.105 0.000 0.813 122 L CB 0.000 42.134 42.059 0.125 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502