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 2wrl_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 0.000 176.421 176.300 0.202 0.000 1.140 1 M CA 0.000 55.380 55.300 0.133 0.000 0.988 1 M CB 0.000 32.645 32.600 0.074 0.000 1.302 2 I N 3.570 124.257 120.570 0.196 0.000 2.441 2 I HA 0.580 4.750 4.170 0.000 0.000 0.295 2 I C -0.196 175.980 176.117 0.099 0.000 0.994 2 I CA -0.115 61.261 61.300 0.126 0.000 1.144 2 I CB 1.972 40.017 38.000 0.075 0.000 1.314 2 I HN 0.750 nan 8.210 nan 0.000 0.445 3 Q N 6.781 126.600 119.800 0.032 0.000 2.418 3 Q HA 0.553 4.893 4.340 0.000 0.000 0.282 3 Q C -2.976 172.997 176.000 -0.045 0.000 1.044 3 Q CA -1.958 53.811 55.803 -0.056 0.000 0.813 3 Q CB 2.495 31.135 28.738 -0.165 0.000 1.428 3 Q HN 0.290 nan 8.270 nan 0.000 0.402 4 P HA -0.162 nan 4.420 nan 0.000 0.258 4 P C -0.231 177.045 177.300 -0.040 0.000 1.172 4 P CA 0.981 64.048 63.100 -0.054 0.000 0.762 4 P CB 0.973 32.638 31.700 -0.057 0.000 0.764 5 Q N 0.155 119.931 119.800 -0.041 0.000 3.559 5 Q HA -0.087 4.253 4.340 0.000 0.000 0.187 5 Q C -0.423 175.591 176.000 0.024 0.000 0.635 5 Q CA 1.235 57.029 55.803 -0.015 0.000 1.165 5 Q CB -2.086 26.658 28.738 0.011 0.000 0.752 5 Q HN 0.529 nan 8.270 nan 0.000 1.152 6 T N 1.255 115.818 114.554 0.016 0.000 2.884 6 T HA 0.419 4.769 4.350 0.000 0.000 0.298 6 T C -0.280 174.449 174.700 0.047 0.000 0.998 6 T CA 0.044 62.188 62.100 0.073 0.000 1.124 6 T CB 0.242 69.144 68.868 0.058 0.000 0.931 6 T HN 0.124 nan 8.240 nan 0.000 0.531 7 Y N 2.280 122.585 120.300 0.008 0.000 2.310 7 Y HA 0.439 4.989 4.550 0.000 0.000 0.326 7 Y C 0.120 176.023 175.900 0.005 0.000 1.151 7 Y CA -0.962 57.141 58.100 0.005 0.000 1.195 7 Y CB 0.797 39.260 38.460 0.006 0.000 1.210 7 Y HN 0.260 nan 8.280 nan 0.000 0.483 8 L N 2.857 124.140 121.223 0.099 0.000 2.362 8 L HA 0.348 4.688 4.340 0.000 0.000 0.271 8 L C -0.317 176.593 176.870 0.068 0.000 1.002 8 L CA -1.130 53.746 54.840 0.060 0.000 0.818 8 L CB 1.768 43.829 42.059 0.002 0.000 1.298 8 L HN 0.575 nan 8.230 nan 0.000 0.420 9 E N 1.779 122.010 120.200 0.052 0.000 2.316 9 E HA 0.293 4.643 4.350 0.000 0.000 0.275 9 E C -0.637 175.977 176.600 0.023 0.000 1.029 9 E CA -0.312 56.116 56.400 0.047 0.000 0.871 9 E CB 1.115 30.837 29.700 0.037 0.000 1.022 9 E HN 0.335 nan 8.360 nan 0.000 0.418 10 V N 2.041 121.974 119.914 0.031 0.000 2.432 10 V HA 0.725 4.845 4.120 0.000 0.000 0.275 10 V C 0.216 176.331 176.094 0.036 0.000 1.043 10 V CA -0.377 61.930 62.300 0.011 0.000 0.925 10 V CB 1.144 32.974 31.823 0.011 0.000 0.985 10 V HN 0.703 nan 8.190 nan 0.000 0.466 11 A N 4.536 127.354 122.820 -0.003 0.000 3.173 11 A HA 0.739 5.059 4.320 0.000 0.000 0.304 11 A C -0.274 177.232 177.584 -0.130 0.000 1.318 11 A CA -0.126 51.924 52.037 0.023 0.000 1.069 11 A CB -0.825 18.169 19.000 -0.010 0.000 1.147 11 A HN 1.250 nan 8.150 nan 0.000 0.547 12 D N -1.309 119.004 120.400 -0.145 0.000 2.766 12 D HA 0.014 4.654 4.640 0.000 0.000 0.244 12 D C -0.553 175.652 176.300 -0.159 0.000 1.198 12 D CA -0.681 53.107 54.000 -0.352 0.000 0.739 12 D CB -0.330 40.325 40.800 -0.242 0.000 1.379 12 D HN 0.074 nan 8.370 nan 0.000 0.437 13 N N -0.605 117.978 118.700 -0.196 0.000 2.523 13 N HA -0.001 4.739 4.740 0.000 0.000 0.208 13 N C 0.571 176.075 175.510 -0.010 0.000 1.313 13 N CA 0.029 53.083 53.050 0.007 0.000 0.853 13 N CB -0.382 38.128 38.487 0.039 0.000 1.090 13 N HN 0.429 nan 8.380 nan 0.000 0.463 14 T N -1.037 113.495 114.554 -0.035 0.000 2.946 14 T HA 0.016 4.366 4.350 0.000 0.000 0.271 14 T C 1.526 176.223 174.700 -0.006 0.000 1.104 14 T CA 1.458 63.541 62.100 -0.030 0.000 1.114 14 T CB -0.360 68.483 68.868 -0.041 0.000 0.867 14 T HN 0.700 nan 8.240 nan 0.000 0.513 15 G N 0.643 109.452 108.800 0.015 0.000 2.493 15 G HA2 -0.060 3.900 3.960 0.000 0.000 0.206 15 G HA3 -0.060 3.900 3.960 0.000 0.000 0.206 15 G C 0.420 175.335 174.900 0.025 0.000 1.109 15 G CA -0.114 44.999 45.100 0.021 0.000 0.689 15 G HN 0.854 nan 8.290 nan 0.000 0.516 16 A N 0.195 123.025 122.820 0.017 0.000 2.448 16 A HA 0.660 4.980 4.320 0.000 0.000 0.239 16 A C 1.295 178.900 177.584 0.036 0.000 1.080 16 A CA 1.106 53.155 52.037 0.019 0.000 0.779 16 A CB 0.276 19.279 19.000 0.005 0.000 1.026 16 A HN 0.422 nan 8.150 nan 0.000 0.499 17 R N -0.381 120.144 120.500 0.041 0.000 2.541 17 R HA 0.288 4.628 4.340 0.000 0.000 0.332 17 R C -0.744 175.594 176.300 0.063 0.000 0.951 17 R CA 0.358 56.489 56.100 0.052 0.000 1.136 17 R CB 0.388 30.715 30.300 0.045 0.000 1.449 17 R HN 0.783 nan 8.270 nan 0.000 0.531 18 K N 0.750 121.190 120.400 0.067 0.000 2.633 18 K HA 0.270 4.590 4.320 0.000 0.000 0.268 18 K C -1.418 175.224 176.600 0.069 0.000 1.005 18 K CA -0.295 56.056 56.287 0.108 0.000 0.976 18 K CB 1.713 34.324 32.500 0.185 0.000 1.372 18 K HN 0.046 nan 8.250 nan 0.000 0.420 19 I N -0.331 120.241 120.570 0.003 0.000 2.828 19 I HA 0.597 4.767 4.170 0.000 0.000 0.302 19 I C -0.860 175.085 176.117 -0.287 0.000 1.101 19 I CA -1.057 60.172 61.300 -0.119 0.000 1.031 19 I CB 2.313 40.263 38.000 -0.084 0.000 1.231 19 I HN 0.541 nan 8.210 nan 0.000 0.427 20 M N 5.117 124.456 119.600 -0.435 0.000 2.363 20 M HA 0.392 4.872 4.480 0.000 0.000 0.343 20 M C -0.494 175.653 176.300 -0.256 0.000 1.165 20 M CA -0.491 54.485 55.300 -0.539 0.000 1.046 20 M CB 1.606 33.761 32.600 -0.740 0.000 1.648 20 M HN 1.023 nan 8.290 nan 0.000 0.452 21 C N 5.415 124.609 119.300 -0.177 0.000 2.676 21 C HA 0.234 4.694 4.460 0.000 0.000 0.416 21 C C 1.254 176.187 174.990 -0.095 0.000 1.299 21 C CA -0.399 58.557 59.018 -0.103 0.000 2.048 21 C CB -0.281 27.422 27.740 -0.062 0.000 2.713 21 C HN 0.897 nan 8.230 nan 0.000 0.624 22 I N 2.901 123.428 120.570 -0.071 0.000 4.471 22 I HA 0.268 4.438 4.170 0.000 0.000 0.326 22 I C 0.651 176.739 176.117 -0.047 0.000 1.300 22 I CA 0.687 61.950 61.300 -0.060 0.000 1.237 22 I CB -0.702 37.265 38.000 -0.056 0.000 1.195 22 I HN 0.904 nan 8.210 nan 0.000 0.427 23 R N 0.867 121.341 120.500 -0.042 0.000 3.321 23 R HA 0.295 4.635 4.340 0.000 0.000 0.271 23 R C -1.774 174.512 176.300 -0.025 0.000 0.994 23 R CA -0.627 55.452 56.100 -0.035 0.000 0.920 23 R CB 0.842 31.124 30.300 -0.030 0.000 1.271 23 R HN -0.199 nan 8.270 nan 0.000 0.531 24 V N 1.527 121.429 119.914 -0.019 0.000 2.509 24 V HA 0.505 4.625 4.120 0.000 0.000 0.284 24 V C 0.117 176.213 176.094 0.004 0.000 1.047 24 V CA -0.682 61.617 62.300 -0.002 0.000 0.952 24 V CB 1.375 33.204 31.823 0.009 0.000 0.988 24 V HN 0.745 nan 8.190 nan 0.000 0.469 25 L N 3.855 125.086 121.223 0.014 0.000 2.873 25 L HA 0.324 4.664 4.340 0.000 0.000 0.236 25 L C 1.140 178.025 176.870 0.026 0.000 1.375 25 L CA -0.020 54.830 54.840 0.018 0.000 1.239 25 L CB -0.395 41.678 42.059 0.023 0.000 1.603 25 L HN 0.890 nan 8.230 nan 0.000 0.430 26 K N 0.281 120.696 120.400 0.024 0.000 2.878 26 K HA 0.371 4.691 4.320 0.000 0.000 0.204 26 K C 1.146 177.759 176.600 0.021 0.000 1.093 26 K CA 0.685 56.989 56.287 0.029 0.000 1.250 26 K CB -0.206 32.315 32.500 0.036 0.000 1.692 26 K HN 0.186 nan 8.250 nan 0.000 0.470 27 G N -0.799 108.012 108.800 0.019 0.000 3.075 27 G HA2 0.117 4.077 3.960 0.000 0.000 0.156 27 G HA3 0.117 4.077 3.960 0.000 0.000 0.156 27 G C 0.241 175.146 174.900 0.008 0.000 1.403 27 G CA 0.265 45.373 45.100 0.014 0.000 1.033 27 G HN 0.450 nan 8.290 nan 0.000 0.589 28 S N -1.080 114.624 115.700 0.006 0.000 2.557 28 S HA 0.144 4.614 4.470 0.000 0.000 0.223 28 S C 0.431 175.030 174.600 -0.001 0.000 0.969 28 S CA 0.542 58.743 58.200 0.002 0.000 0.927 28 S CB -0.259 62.942 63.200 0.002 0.000 0.806 28 S HN 0.768 nan 8.310 nan 0.000 0.489 29 N N 0.333 119.034 118.700 0.001 0.000 2.898 29 N HA 0.229 4.969 4.740 0.000 0.000 0.203 29 N C -0.599 174.910 175.510 -0.002 0.000 1.276 29 N CA -0.048 52.998 53.050 -0.006 0.000 1.743 29 N CB -0.420 38.065 38.487 -0.004 0.000 1.505 29 N HN 0.304 nan 8.380 nan 0.000 0.636 30 A N 0.656 123.478 122.820 0.003 0.000 2.450 30 A HA 0.320 4.640 4.320 0.000 0.000 0.255 30 A C 1.137 178.711 177.584 -0.016 0.000 1.096 30 A CA -0.250 51.799 52.037 0.020 0.000 0.778 30 A CB 0.565 19.587 19.000 0.035 0.000 1.031 30 A HN 0.346 nan 8.150 nan 0.000 0.494 31 K N 0.927 121.327 120.400 -0.000 0.000 2.062 31 K HA -0.002 4.318 4.320 0.000 0.000 0.205 31 K C -0.409 175.921 176.600 -0.450 0.000 1.051 31 K CA 1.324 57.484 56.287 -0.210 0.000 0.941 31 K CB -0.104 32.326 32.500 -0.117 0.000 0.719 31 K HN 0.782 nan 8.250 nan 0.000 0.440 32 Y N -1.010 119.298 120.300 0.013 0.000 2.790 32 Y HA 0.588 5.138 4.550 0.000 0.000 0.323 32 Y C -0.759 175.151 175.900 0.017 0.000 1.230 32 Y CA -1.752 56.358 58.100 0.016 0.000 1.121 32 Y CB 1.420 39.892 38.460 0.019 0.000 1.328 32 Y HN -0.162 nan 8.280 nan 0.000 0.514 33 A N 0.571 123.520 122.820 0.214 0.000 2.429 33 A HA 0.609 4.929 4.320 0.000 0.000 0.289 33 A C -0.997 176.652 177.584 0.107 0.000 1.043 33 A CA -0.513 51.598 52.037 0.123 0.000 0.722 33 A CB 1.343 20.388 19.000 0.075 0.000 1.243 33 A HN 0.643 nan 8.150 nan 0.000 0.415 34 T N 1.122 115.729 114.554 0.089 0.000 2.908 34 T HA 0.534 4.884 4.350 0.000 0.000 0.290 34 T C -0.015 174.727 174.700 0.069 0.000 1.034 34 T CA -0.244 61.900 62.100 0.074 0.000 1.010 34 T CB 0.960 69.865 68.868 0.061 0.000 1.068 34 T HN 1.420 nan 8.240 nan 0.000 0.481 35 V N 3.355 123.308 119.914 0.065 0.000 3.182 35 V HA 0.073 4.193 4.120 0.000 0.000 0.271 35 V C 1.836 177.980 176.094 0.084 0.000 1.563 35 V CA 1.823 64.159 62.300 0.061 0.000 1.521 35 V CB -0.943 30.930 31.823 0.082 0.000 0.820 35 V HN 1.540 nan 8.190 nan 0.000 0.434 36 G N 3.003 111.860 108.800 0.095 0.000 2.175 36 G HA2 -0.173 3.787 3.960 0.000 0.000 0.244 36 G HA3 -0.173 3.787 3.960 0.000 0.000 0.244 36 G C -0.167 174.863 174.900 0.217 0.000 0.982 36 G CA 0.096 45.316 45.100 0.201 0.000 0.641 36 G HN 0.734 nan 8.290 nan 0.000 0.527 37 D N 0.234 120.708 120.400 0.122 0.000 2.181 37 D HA 0.554 5.194 4.640 0.000 0.000 0.248 37 D C 0.542 176.888 176.300 0.078 0.000 1.020 37 D CA -0.147 53.917 54.000 0.108 0.000 0.891 37 D CB 2.105 42.952 40.800 0.078 0.000 1.187 37 D HN 0.237 nan 8.370 nan 0.000 0.443 38 V N 2.279 122.246 119.914 0.089 0.000 2.439 38 V HA 0.512 4.632 4.120 0.000 0.000 0.282 38 V C 0.566 176.674 176.094 0.023 0.000 1.039 38 V CA -0.778 61.553 62.300 0.051 0.000 0.913 38 V CB 0.860 32.737 31.823 0.091 0.000 0.983 38 V HN 0.404 nan 8.190 nan 0.000 0.460 39 I N 1.829 122.397 120.570 -0.004 0.000 2.957 39 I HA 0.890 5.060 4.170 0.000 0.000 0.310 39 I C -0.689 175.414 176.117 -0.023 0.000 1.063 39 I CA -1.232 60.061 61.300 -0.012 0.000 1.033 39 I CB 2.447 40.434 38.000 -0.021 0.000 1.230 39 I HN 0.327 nan 8.210 nan 0.000 0.447 40 V N 2.008 121.907 119.914 -0.026 0.000 2.398 40 V HA 0.869 4.989 4.120 0.000 0.000 0.286 40 V C 0.212 176.279 176.094 -0.046 0.000 1.026 40 V CA -0.417 61.864 62.300 -0.031 0.000 0.868 40 V CB 0.486 32.294 31.823 -0.025 0.000 0.982 40 V HN 0.967 nan 8.190 nan 0.000 0.443 41 A N 3.043 125.830 122.820 -0.054 0.000 2.422 41 A HA 0.793 5.113 4.320 0.000 0.000 0.302 41 A C -0.242 177.298 177.584 -0.074 0.000 1.041 41 A CA -0.488 51.505 52.037 -0.074 0.000 0.708 41 A CB 1.956 20.905 19.000 -0.084 0.000 1.257 41 A HN 0.883 nan 8.150 nan 0.000 0.414 42 S N 1.191 116.836 115.700 -0.091 0.000 2.565 42 S HA 0.502 4.972 4.470 0.000 0.000 0.274 42 S C 0.033 174.578 174.600 -0.092 0.000 1.309 42 S CA -0.389 57.763 58.200 -0.080 0.000 1.043 42 S CB 0.383 63.535 63.200 -0.080 0.000 0.939 42 S HN 0.979 nan 8.310 nan 0.000 0.504 43 V N 6.076 125.954 119.914 -0.059 0.000 2.530 43 V HA 0.341 4.461 4.120 0.000 0.000 0.282 43 V C 0.914 176.990 176.094 -0.030 0.000 1.048 43 V CA -0.352 61.922 62.300 -0.044 0.000 0.997 43 V CB 1.177 32.987 31.823 -0.022 0.000 0.987 43 V HN 0.876 nan 8.190 nan 0.000 0.477 44 K N 2.563 122.957 120.400 -0.010 0.000 2.391 44 K HA 0.233 4.553 4.320 0.000 0.000 0.197 44 K C 0.371 177.020 176.600 0.080 0.000 1.087 44 K CA 0.305 56.623 56.287 0.052 0.000 1.012 44 K CB 0.799 33.374 32.500 0.126 0.000 0.925 44 K HN 1.011 nan 8.250 nan 0.000 0.547 45 E N -0.944 119.293 120.200 0.061 0.000 2.388 45 E HA 0.622 4.972 4.350 0.000 0.000 0.282 45 E C -1.743 174.880 176.600 0.038 0.000 1.026 45 E CA -0.970 55.461 56.400 0.053 0.000 0.820 45 E CB 1.567 31.306 29.700 0.066 0.000 1.226 45 E HN -0.068 nan 8.360 nan 0.000 0.432 46 A N 2.562 125.399 122.820 0.029 0.000 2.612 46 A HA 0.614 4.934 4.320 0.000 0.000 0.293 46 A C -1.026 176.571 177.584 0.022 0.000 1.075 46 A CA -0.952 51.100 52.037 0.025 0.000 0.680 46 A CB 0.898 19.908 19.000 0.018 0.000 1.279 46 A HN 0.596 nan 8.150 nan 0.000 0.411 47 I N 1.865 122.449 120.570 0.023 0.000 2.575 47 I HA 0.213 4.383 4.170 0.000 0.000 0.285 47 I C -1.317 174.810 176.117 0.016 0.000 1.085 47 I CA -1.425 59.888 61.300 0.020 0.000 1.403 47 I CB 0.410 38.425 38.000 0.025 0.000 1.409 47 I HN 0.544 nan 8.210 nan 0.000 0.557 48 P HA -0.223 nan 4.420 nan 0.000 0.225 48 P C -0.462 176.843 177.300 0.010 0.000 1.037 48 P CA 0.923 64.029 63.100 0.010 0.000 0.997 48 P CB -0.008 31.697 31.700 0.009 0.000 0.612 49 R N 0.919 121.425 120.500 0.009 0.000 2.474 49 R HA 0.377 4.717 4.340 0.000 0.000 0.339 49 R C 0.436 176.742 176.300 0.009 0.000 1.033 49 R CA 0.517 56.622 56.100 0.008 0.000 0.997 49 R CB -1.450 28.855 30.300 0.007 0.000 0.963 49 R HN 0.428 nan 8.270 nan 0.000 0.438 50 G N 0.267 109.071 108.800 0.008 0.000 2.766 50 G HA2 0.482 4.442 3.960 0.000 0.000 0.288 50 G HA3 0.482 4.442 3.960 0.000 0.000 0.288 50 G C -0.035 174.867 174.900 0.003 0.000 1.408 50 G CA -0.314 44.791 45.100 0.008 0.000 0.852 50 G HN 0.410 nan 8.290 nan 0.000 0.487 51 A N -1.137 121.683 122.820 -0.001 0.000 2.206 51 A HA 0.529 4.849 4.320 0.000 0.000 0.211 51 A C 0.508 178.088 177.584 -0.007 0.000 1.158 51 A CA 0.740 52.773 52.037 -0.005 0.000 0.761 51 A CB -0.137 18.857 19.000 -0.010 0.000 0.801 51 A HN 0.750 nan 8.150 nan 0.000 0.473 52 V N -0.605 119.306 119.914 -0.004 0.000 2.925 52 V HA 0.494 4.614 4.120 0.000 0.000 0.311 52 V C -0.906 175.187 176.094 -0.001 0.000 1.104 52 V CA -0.802 61.495 62.300 -0.006 0.000 0.954 52 V CB 2.351 34.169 31.823 -0.010 0.000 1.022 52 V HN 0.402 nan 8.190 nan 0.000 0.427 53 K N 1.904 122.303 120.400 -0.002 0.000 2.542 53 K HA 0.430 4.750 4.320 0.000 0.000 0.259 53 K C -0.979 175.621 176.600 0.000 0.000 0.932 53 K CA -0.901 55.387 56.287 0.002 0.000 0.820 53 K CB 2.473 34.975 32.500 0.002 0.000 1.345 53 K HN 0.750 nan 8.250 nan 0.000 0.432 54 E N 0.388 120.591 120.200 0.005 0.000 3.225 54 E HA -0.224 4.126 4.350 0.000 0.000 0.289 54 E C 0.942 177.542 176.600 -0.001 0.000 0.885 54 E CA 1.710 58.112 56.400 0.005 0.000 0.986 54 E CB -0.019 29.689 29.700 0.012 0.000 0.971 54 E HN 0.908 nan 8.360 nan 0.000 0.508 55 G N 2.883 111.679 108.800 -0.006 0.000 2.317 55 G HA2 -0.253 3.707 3.960 0.000 0.000 0.227 55 G HA3 -0.253 3.707 3.960 0.000 0.000 0.227 55 G C -0.225 174.665 174.900 -0.016 0.000 1.042 55 G CA 0.031 45.125 45.100 -0.010 0.000 0.623 55 G HN 0.606 nan 8.290 nan 0.000 0.509 56 D N 1.200 121.591 120.400 -0.015 0.000 2.487 56 D HA 0.382 5.022 4.640 0.000 0.000 0.243 56 D C 0.530 176.814 176.300 -0.026 0.000 1.154 56 D CA 0.202 54.191 54.000 -0.018 0.000 0.876 56 D CB 1.513 42.303 40.800 -0.016 0.000 1.161 56 D HN 0.235 nan 8.370 nan 0.000 0.478 57 V N 4.098 123.997 119.914 -0.025 0.000 2.372 57 V HA 0.230 4.350 4.120 0.000 0.000 0.261 57 V C 0.524 176.601 176.094 -0.028 0.000 1.055 57 V CA -0.292 61.991 62.300 -0.030 0.000 0.930 57 V CB 0.689 32.497 31.823 -0.025 0.000 1.031 57 V HN 0.395 nan 8.190 nan 0.000 0.479 58 V N 3.337 123.231 119.914 -0.034 0.000 3.126 58 V HA 0.718 4.838 4.120 0.000 0.000 0.314 58 V C -0.569 175.504 176.094 -0.036 0.000 1.138 58 V CA -1.251 61.029 62.300 -0.032 0.000 1.034 58 V CB 2.374 34.176 31.823 -0.035 0.000 1.075 58 V HN 0.653 nan 8.190 nan 0.000 0.442 59 K N 1.363 121.743 120.400 -0.034 0.000 2.206 59 K HA 0.855 5.175 4.320 0.000 0.000 0.264 59 K C -0.535 176.033 176.600 -0.053 0.000 0.967 59 K CA -0.211 56.056 56.287 -0.034 0.000 0.844 59 K CB 1.870 34.359 32.500 -0.019 0.000 1.099 59 K HN 1.164 nan 8.250 nan 0.000 0.441 60 A N 2.048 124.829 122.820 -0.065 0.000 2.515 60 A HA 0.619 4.939 4.320 0.000 0.000 0.296 60 A C -1.465 176.048 177.584 -0.119 0.000 1.094 60 A CA -0.711 51.267 52.037 -0.098 0.000 0.718 60 A CB 1.842 20.790 19.000 -0.088 0.000 1.307 60 A HN 0.454 nan 8.150 nan 0.000 0.408 61 V N 1.289 121.085 119.914 -0.197 0.000 2.732 61 V HA 0.612 4.732 4.120 0.000 0.000 0.310 61 V C -0.255 175.731 176.094 -0.181 0.000 1.053 61 V CA -0.457 61.700 62.300 -0.239 0.000 0.957 61 V CB 1.890 33.369 31.823 -0.572 0.000 1.018 61 V HN 0.824 nan 8.190 nan 0.000 0.452 62 V N 6.006 125.853 119.914 -0.111 0.000 2.732 62 V HA 0.330 4.450 4.120 0.000 0.000 0.297 62 V C 0.748 176.783 176.094 -0.097 0.000 1.060 62 V CA 0.542 62.795 62.300 -0.078 0.000 1.038 62 V CB 1.202 33.013 31.823 -0.020 0.000 1.003 62 V HN 0.992 nan 8.190 nan 0.000 0.481 63 V N 0.666 120.508 119.914 -0.121 0.000 3.440 63 V HA 0.538 4.658 4.120 0.000 0.000 0.301 63 V C 0.167 176.088 176.094 -0.289 0.000 1.555 63 V CA -0.237 61.966 62.300 -0.162 0.000 1.095 63 V CB -0.221 31.492 31.823 -0.183 0.000 0.936 63 V HN 0.877 nan 8.190 nan 0.000 0.452 64 R N 1.075 121.425 120.500 -0.250 0.000 2.678 64 R HA 0.532 4.872 4.340 0.000 0.000 0.267 64 R C -0.946 175.336 176.300 -0.030 0.000 1.173 64 R CA 0.442 56.300 56.100 -0.403 0.000 1.061 64 R CB 1.757 31.665 30.300 -0.653 0.000 1.262 64 R HN 0.511 nan 8.270 nan 0.000 0.427 65 T N -1.733 112.940 114.554 0.199 0.000 2.924 65 T HA 0.343 4.693 4.350 0.000 0.000 0.291 65 T C 0.663 175.498 174.700 0.224 0.000 1.045 65 T CA -0.995 61.205 62.100 0.167 0.000 1.015 65 T CB 2.709 71.652 68.868 0.125 0.000 1.103 65 T HN 0.553 nan 8.240 nan 0.000 0.496 66 K N 0.170 120.655 120.400 0.142 0.000 2.365 66 K HA 0.171 4.491 4.320 0.000 0.000 0.197 66 K C 0.750 177.396 176.600 0.077 0.000 1.042 66 K CA 0.440 56.796 56.287 0.115 0.000 0.987 66 K CB 0.042 32.593 32.500 0.085 0.000 0.779 66 K HN 0.410 nan 8.250 nan 0.000 0.484 67 K N 3.104 123.547 120.400 0.071 0.000 2.219 67 K HA 0.000 4.320 4.320 0.000 0.000 0.280 67 K C -0.875 175.747 176.600 0.035 0.000 1.104 67 K CA -0.488 55.821 56.287 0.037 0.000 0.925 67 K CB -0.011 32.501 32.500 0.021 0.000 1.261 67 K HN 0.197 nan 8.250 nan 0.000 0.445 68 E N 3.210 123.418 120.200 0.014 0.000 2.680 68 E HA -0.182 4.168 4.350 0.000 0.000 0.278 68 E C -0.591 176.012 176.600 0.005 0.000 1.018 68 E CA 0.607 57.003 56.400 -0.007 0.000 0.991 68 E CB 0.168 29.846 29.700 -0.037 0.000 1.006 68 E HN 0.358 nan 8.360 nan 0.000 0.464 69 I N 1.613 122.187 120.570 0.006 0.000 2.377 69 I HA 0.246 4.416 4.170 0.000 0.000 0.293 69 I C 0.533 176.650 176.117 0.001 0.000 0.987 69 I CA -0.481 60.830 61.300 0.020 0.000 1.185 69 I CB 1.347 39.381 38.000 0.056 0.000 1.341 69 I HN 0.301 nan 8.210 nan 0.000 0.455 70 K N 6.123 126.524 120.400 0.001 0.000 2.267 70 K HA 0.397 4.717 4.320 0.000 0.000 0.282 70 K C -0.191 176.410 176.600 0.002 0.000 1.078 70 K CA -0.769 55.515 56.287 -0.004 0.000 0.903 70 K CB 0.691 33.185 32.500 -0.009 0.000 1.111 70 K HN 0.371 nan 8.250 nan 0.000 0.475 71 R N 2.621 123.121 120.500 0.001 0.000 2.637 71 R HA 0.093 4.433 4.340 0.000 0.000 0.269 71 R C -1.488 174.814 176.300 0.003 0.000 1.089 71 R CA -1.822 54.281 56.100 0.006 0.000 1.177 71 R CB -0.033 30.270 30.300 0.005 0.000 1.091 71 R HN 0.472 nan 8.270 nan 0.000 0.540 72 P HA -0.060 nan 4.420 nan 0.000 0.233 72 P C -0.288 177.012 177.300 0.001 0.000 1.167 72 P CA 0.786 63.887 63.100 0.002 0.000 0.770 72 P CB 0.090 31.793 31.700 0.004 0.000 0.837 73 D N -0.947 119.453 120.400 0.001 0.000 2.881 73 D HA 0.275 4.915 4.640 0.000 0.000 0.240 73 D C 1.218 177.516 176.300 -0.004 0.000 1.249 73 D CA -0.420 53.580 54.000 -0.001 0.000 0.839 73 D CB -1.165 39.635 40.800 0.000 0.000 1.042 73 D HN 0.065 nan 8.370 nan 0.000 0.475 74 G N 0.300 109.097 108.800 -0.004 0.000 2.309 74 G HA2 -0.335 3.625 3.960 0.000 0.000 0.286 74 G HA3 -0.335 3.625 3.960 0.000 0.000 0.286 74 G C 0.483 175.377 174.900 -0.010 0.000 1.002 74 G CA 0.900 45.996 45.100 -0.007 0.000 0.786 74 G HN 0.805 nan 8.290 nan 0.000 0.511 75 S N -1.284 114.410 115.700 -0.010 0.000 2.767 75 S HA 0.950 5.420 4.470 0.000 0.000 0.300 75 S C -0.024 174.563 174.600 -0.020 0.000 1.123 75 S CA 0.192 58.383 58.200 -0.016 0.000 0.992 75 S CB 2.631 65.822 63.200 -0.014 0.000 1.138 75 S HN 1.904 nan 8.310 nan 0.000 0.550 76 A N -0.108 122.693 122.820 -0.032 0.000 2.549 76 A HA 0.807 5.127 4.320 0.000 0.000 0.297 76 A C -1.361 176.179 177.584 -0.073 0.000 1.061 76 A CA -0.607 51.404 52.037 -0.043 0.000 0.690 76 A CB 1.231 20.205 19.000 -0.042 0.000 1.287 76 A HN 1.004 nan 8.150 nan 0.000 0.402 77 I N 0.544 121.058 120.570 -0.095 0.000 2.828 77 I HA 0.890 5.060 4.170 0.000 0.000 0.302 77 I C -0.473 175.483 176.117 -0.268 0.000 1.101 77 I CA -0.495 60.688 61.300 -0.195 0.000 1.031 77 I CB 1.940 39.845 38.000 -0.159 0.000 1.231 77 I HN 0.870 nan 8.210 nan 0.000 0.427 78 R N 4.986 125.182 120.500 -0.507 0.000 2.604 78 R HA 0.533 4.873 4.340 0.000 0.000 0.261 78 R C -2.100 173.799 176.300 -0.668 0.000 1.080 78 R CA -0.447 55.391 56.100 -0.436 0.000 0.917 78 R CB 0.955 31.152 30.300 -0.172 0.000 1.252 78 R HN 0.483 nan 8.270 nan 0.000 0.456 79 F N 0.831 120.788 119.950 0.013 0.000 2.631 79 F HA 0.414 4.941 4.527 0.000 0.000 0.350 79 F C 0.898 176.707 175.800 0.015 0.000 1.080 79 F CA -0.703 57.306 58.000 0.015 0.000 1.026 79 F CB 1.256 40.267 39.000 0.018 0.000 1.347 79 F HN 0.567 nan 8.300 nan 0.000 0.501 80 D N -1.056 119.485 120.400 0.235 0.000 2.327 80 D HA 0.005 4.645 4.640 0.000 0.000 0.205 80 D C -0.079 176.291 176.300 0.116 0.000 0.989 80 D CA 0.795 54.871 54.000 0.128 0.000 0.873 80 D CB 0.123 40.979 40.800 0.092 0.000 0.955 80 D HN 0.503 nan 8.370 nan 0.000 0.515 81 D N -0.740 119.741 120.400 0.135 0.000 2.621 81 D HA 0.250 4.890 4.640 0.000 0.000 0.255 81 D C -0.827 175.518 176.300 0.075 0.000 1.122 81 D CA -0.690 53.360 54.000 0.084 0.000 1.096 81 D CB 0.749 41.580 40.800 0.052 0.000 1.282 81 D HN -0.263 nan 8.370 nan 0.000 0.619 82 N N -1.113 117.615 118.700 0.047 0.000 2.448 82 N HA 0.613 5.353 4.740 0.000 0.000 0.279 82 N C -1.040 174.470 175.510 -0.000 0.000 1.025 82 N CA -0.518 52.550 53.050 0.031 0.000 0.898 82 N CB 2.041 40.561 38.487 0.055 0.000 1.303 82 N HN 0.635 nan 8.380 nan 0.000 0.495 83 A N 1.260 124.050 122.820 -0.050 0.000 2.414 83 A HA 1.010 5.330 4.320 0.000 0.000 0.278 83 A C -1.087 176.451 177.584 -0.076 0.000 1.228 83 A CA -0.572 51.429 52.037 -0.061 0.000 0.857 83 A CB 1.302 20.246 19.000 -0.093 0.000 1.389 83 A HN 0.704 nan 8.150 nan 0.000 0.452 84 A N -1.510 121.260 122.820 -0.082 0.000 2.586 84 A HA 0.618 4.938 4.320 0.000 0.000 0.291 84 A C -1.658 175.857 177.584 -0.115 0.000 1.062 84 A CA -0.279 51.695 52.037 -0.105 0.000 0.666 84 A CB 0.597 19.546 19.000 -0.085 0.000 1.281 84 A HN 1.522 nan 8.150 nan 0.000 0.421 85 V N 1.169 120.991 119.914 -0.153 0.000 2.680 85 V HA 0.515 4.635 4.120 0.000 0.000 0.309 85 V C -0.546 175.459 176.094 -0.149 0.000 1.052 85 V CA -0.425 61.781 62.300 -0.157 0.000 0.908 85 V CB 1.552 33.257 31.823 -0.196 0.000 1.001 85 V HN 0.700 nan 8.190 nan 0.000 0.431 86 I N 5.735 126.236 120.570 -0.116 0.000 2.472 86 I HA 0.425 4.595 4.170 0.000 0.000 0.290 86 I C 0.116 176.174 176.117 -0.097 0.000 1.016 86 I CA 0.206 61.449 61.300 -0.095 0.000 1.348 86 I CB 0.908 38.867 38.000 -0.068 0.000 1.417 86 I HN 0.458 nan 8.210 nan 0.000 0.521 87 I N 1.870 122.390 120.570 -0.082 0.000 3.239 87 I HA 0.631 4.801 4.170 0.000 0.000 0.314 87 I C -0.910 175.188 176.117 -0.031 0.000 1.126 87 I CA -0.897 60.368 61.300 -0.060 0.000 0.973 87 I CB 1.562 39.524 38.000 -0.063 0.000 1.252 87 I HN 0.595 nan 8.210 nan 0.000 0.463 88 N N 0.776 119.469 118.700 -0.012 0.000 2.563 88 N HA 0.229 4.969 4.740 0.000 0.000 0.288 88 N C -0.202 175.313 175.510 0.009 0.000 1.246 88 N CA -0.661 52.386 53.050 -0.004 0.000 0.946 88 N CB -0.013 38.473 38.487 -0.003 0.000 1.213 88 N HN 0.505 nan 8.380 nan 0.000 0.578 89 N N -0.844 117.861 118.700 0.008 0.000 2.680 89 N HA -0.062 4.678 4.740 0.000 0.000 0.197 89 N C -0.163 175.360 175.510 0.021 0.000 1.288 89 N CA 0.630 53.688 53.050 0.014 0.000 0.924 89 N CB -0.153 38.338 38.487 0.008 0.000 1.025 89 N HN 0.536 nan 8.380 nan 0.000 0.447 90 Q N -0.346 119.471 119.800 0.028 0.000 2.118 90 Q HA 0.256 4.596 4.340 0.000 0.000 0.219 90 Q C -0.309 175.727 176.000 0.060 0.000 0.794 90 Q CA -0.303 55.520 55.803 0.033 0.000 1.035 90 Q CB 0.951 29.702 28.738 0.022 0.000 1.177 90 Q HN 0.048 nan 8.270 nan 0.000 0.478 91 L N 0.906 122.179 121.223 0.083 0.000 4.001 91 L HA -0.249 4.091 4.340 0.000 0.000 0.413 91 L C -0.755 176.204 176.870 0.148 0.000 1.185 91 L CA 1.503 56.440 54.840 0.162 0.000 0.963 91 L CB -2.497 39.727 42.059 0.275 0.000 1.976 91 L HN 0.439 nan 8.230 nan 0.000 0.939 92 E N 1.867 122.107 120.200 0.067 0.000 2.166 92 E HA 0.416 4.766 4.350 0.000 0.000 0.275 92 E C -1.962 174.636 176.600 -0.004 0.000 0.941 92 E CA -2.109 54.316 56.400 0.042 0.000 0.784 92 E CB 1.191 30.907 29.700 0.028 0.000 1.115 92 E HN 0.082 nan 8.360 nan 0.000 0.399 93 P HA -0.102 nan 4.420 nan 0.000 0.262 93 P C -0.070 177.200 177.300 -0.051 0.000 1.182 93 P CA 0.245 63.307 63.100 -0.064 0.000 0.761 93 P CB 0.756 32.410 31.700 -0.077 0.000 0.795 94 R N 1.857 122.323 120.500 -0.057 0.000 2.310 94 R HA 0.145 4.485 4.340 0.000 0.000 0.202 94 R C 1.354 177.624 176.300 -0.050 0.000 0.933 94 R CA 0.255 56.328 56.100 -0.044 0.000 1.054 94 R CB 0.169 30.445 30.300 -0.040 0.000 0.985 94 R HN 0.566 nan 8.270 nan 0.000 0.489 95 G N -0.287 108.471 108.800 -0.070 0.000 2.795 95 G HA2 0.227 4.187 3.960 0.000 0.000 0.267 95 G HA3 0.227 4.187 3.960 0.000 0.000 0.267 95 G C 0.383 175.235 174.900 -0.080 0.000 1.362 95 G CA -0.104 44.948 45.100 -0.081 0.000 1.048 95 G HN 0.115 nan 8.290 nan 0.000 0.547 96 T N -3.011 111.487 114.554 -0.093 0.000 3.262 96 T HA 0.455 4.805 4.350 0.000 0.000 0.300 96 T C 0.407 175.041 174.700 -0.109 0.000 0.959 96 T CA -0.334 61.719 62.100 -0.077 0.000 0.936 96 T CB 0.342 69.183 68.868 -0.045 0.000 1.169 96 T HN 0.354 nan 8.240 nan 0.000 0.532 97 R N 0.969 121.352 120.500 -0.195 0.000 2.734 97 R HA 0.754 5.094 4.340 0.000 0.000 0.271 97 R C -1.621 174.389 176.300 -0.483 0.000 1.021 97 R CA -0.635 55.281 56.100 -0.307 0.000 0.893 97 R CB 2.196 32.284 30.300 -0.353 0.000 1.244 97 R HN 0.341 nan 8.270 nan 0.000 0.464 98 V N -1.322 118.266 119.914 -0.544 0.000 2.817 98 V HA 0.694 4.814 4.120 0.000 0.000 0.303 98 V C -1.230 174.597 176.094 -0.444 0.000 1.151 98 V CA -0.956 61.038 62.300 -0.510 0.000 0.929 98 V CB 1.777 33.452 31.823 -0.247 0.000 1.030 98 V HN 0.509 nan 8.190 nan 0.000 0.427 99 F N 2.151 122.080 119.950 -0.036 0.000 2.509 99 F HA 1.003 5.530 4.527 0.000 0.000 0.334 99 F C 1.172 176.950 175.800 -0.038 0.000 1.060 99 F CA -0.042 57.941 58.000 -0.028 0.000 0.997 99 F CB 1.179 40.165 39.000 -0.022 0.000 1.271 99 F HN 1.311 nan 8.300 nan 0.000 0.488 100 G N 1.380 110.300 108.800 0.200 0.000 2.954 100 G HA2 -0.110 3.850 3.960 0.000 0.000 0.672 100 G HA3 -0.110 3.850 3.960 0.000 0.000 0.672 100 G C -2.764 172.160 174.900 0.040 0.000 1.598 100 G CA -1.210 43.945 45.100 0.092 0.000 1.063 100 G HN 0.527 nan 8.290 nan 0.000 0.584 101 P HA 0.431 nan 4.420 nan 0.000 0.272 101 P C 0.249 177.509 177.300 -0.067 0.000 1.248 101 P CA 0.777 63.911 63.100 0.056 0.000 0.799 101 P CB 0.904 32.714 31.700 0.182 0.000 0.997 102 V N -4.971 114.928 119.914 -0.025 0.000 3.048 102 V HA 0.741 4.861 4.120 0.000 0.000 0.303 102 V C -0.711 175.417 176.094 0.056 0.000 1.214 102 V CA -1.325 60.907 62.300 -0.114 0.000 0.984 102 V CB 1.302 33.076 31.823 -0.081 0.000 1.054 102 V HN 0.719 nan 8.190 nan 0.000 0.430 103 A N 4.275 127.140 122.820 0.075 0.000 2.454 103 A HA 0.484 4.804 4.320 0.000 0.000 0.260 103 A C 1.277 178.931 177.584 0.117 0.000 1.106 103 A CA 0.193 52.355 52.037 0.208 0.000 0.780 103 A CB 0.090 19.244 19.000 0.255 0.000 1.044 103 A HN 1.408 nan 8.150 nan 0.000 0.498 104 R N 1.404 121.970 120.500 0.110 0.000 2.355 104 R HA -0.134 4.206 4.340 0.000 0.000 0.219 104 R C 0.036 176.382 176.300 0.076 0.000 1.107 104 R CA 1.602 57.750 56.100 0.079 0.000 1.021 104 R CB -0.161 30.178 30.300 0.065 0.000 0.852 104 R HN 0.622 nan 8.270 nan 0.000 0.475 105 E N 1.237 121.489 120.200 0.085 0.000 2.396 105 E HA -0.103 4.247 4.350 0.000 0.000 0.200 105 E C 1.615 178.272 176.600 0.096 0.000 1.023 105 E CA 0.803 57.251 56.400 0.079 0.000 0.857 105 E CB -0.170 29.581 29.700 0.084 0.000 0.775 105 E HN 0.469 nan 8.360 nan 0.000 0.525 106 L N -0.257 121.035 121.223 0.115 0.000 2.007 106 L HA -0.095 4.245 4.340 0.000 0.000 0.205 106 L C 2.575 179.523 176.870 0.131 0.000 1.073 106 L CA 1.232 56.182 54.840 0.183 0.000 0.744 106 L CB -0.511 41.650 42.059 0.170 0.000 0.898 106 L HN 0.087 nan 8.230 nan 0.000 0.435 107 R N 0.995 121.547 120.500 0.086 0.000 2.162 107 R HA -0.254 4.086 4.340 0.000 0.000 0.245 107 R C 1.932 178.238 176.300 0.011 0.000 1.129 107 R CA 2.373 58.502 56.100 0.048 0.000 0.940 107 R CB -0.451 29.871 30.300 0.037 0.000 0.875 107 R HN 0.457 nan 8.270 nan 0.000 0.437 108 E N 0.389 120.595 120.200 0.010 0.000 2.485 108 E HA -0.105 4.245 4.350 0.000 0.000 0.194 108 E C 0.355 176.926 176.600 -0.047 0.000 1.098 108 E CA 0.660 57.051 56.400 -0.015 0.000 0.878 108 E CB 0.294 29.993 29.700 -0.002 0.000 0.939 108 E HN 0.322 nan 8.360 nan 0.000 0.503 109 K N -0.284 120.072 120.400 -0.074 0.000 2.360 109 K HA 0.175 4.495 4.320 0.000 0.000 0.196 109 K C 1.031 177.380 176.600 -0.418 0.000 1.049 109 K CA 0.561 56.739 56.287 -0.183 0.000 1.049 109 K CB 1.026 33.473 32.500 -0.089 0.000 0.881 109 K HN 0.306 nan 8.250 nan 0.000 0.542 110 G N 1.588 110.202 108.800 -0.310 0.000 2.144 110 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 110 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 110 G C -0.271 174.426 174.900 -0.337 0.000 0.988 110 G CA -0.503 44.401 45.100 -0.326 0.000 0.659 110 G HN 0.149 nan 8.290 nan 0.000 0.522 111 F N 1.575 121.520 119.950 -0.008 0.000 2.508 111 F HA 0.544 5.071 4.527 0.000 0.000 0.329 111 F C 1.761 177.553 175.800 -0.014 0.000 1.198 111 F CA -1.114 56.879 58.000 -0.013 0.000 1.268 111 F CB 0.415 39.405 39.000 -0.016 0.000 1.584 111 F HN -0.036 nan 8.300 nan 0.000 0.570 112 M N -0.001 119.676 119.600 0.129 0.000 2.073 112 M HA -0.132 4.348 4.480 0.000 0.000 0.259 112 M C 2.452 178.793 176.300 0.069 0.000 1.079 112 M CA 1.274 56.619 55.300 0.075 0.000 1.131 112 M CB -0.858 31.764 32.600 0.037 0.000 1.316 112 M HN 0.210 nan 8.290 nan 0.000 0.415 113 K N 0.846 121.286 120.400 0.066 0.000 2.148 113 K HA -0.215 4.105 4.320 0.000 0.000 0.213 113 K C 1.516 178.126 176.600 0.016 0.000 1.050 113 K CA 1.841 58.150 56.287 0.036 0.000 0.932 113 K CB -0.575 31.948 32.500 0.038 0.000 0.717 113 K HN 0.231 nan 8.250 nan 0.000 0.462 114 I N -0.535 120.050 120.570 0.025 0.000 2.110 114 I HA -0.225 3.945 4.170 0.000 0.000 0.236 114 I C 2.178 178.289 176.117 -0.010 0.000 1.068 114 I CA 1.030 62.316 61.300 -0.023 0.000 1.333 114 I CB -0.884 37.082 38.000 -0.057 0.000 1.054 114 I HN -0.097 nan 8.210 nan 0.000 0.402 115 V N 1.156 121.084 119.914 0.023 0.000 2.250 115 V HA -0.345 3.775 4.120 0.000 0.000 0.253 115 V C 2.531 178.633 176.094 0.013 0.000 1.065 115 V CA 2.431 64.745 62.300 0.024 0.000 1.039 115 V CB -1.608 30.241 31.823 0.043 0.000 0.647 115 V HN 0.654 nan 8.190 nan 0.000 0.446 116 S N -0.673 115.036 115.700 0.015 0.000 2.528 116 S HA -0.070 4.400 4.470 0.000 0.000 0.244 116 S C 1.652 176.251 174.600 -0.002 0.000 0.982 116 S CA 1.500 59.705 58.200 0.009 0.000 0.953 116 S CB -0.372 62.835 63.200 0.011 0.000 0.754 116 S HN 0.527 nan 8.310 nan 0.000 0.529 117 L N 0.130 121.344 121.223 -0.014 0.000 2.642 117 L HA 0.465 4.805 4.340 0.000 0.000 0.233 117 L C 1.368 178.217 176.870 -0.036 0.000 1.077 117 L CA 0.257 55.077 54.840 -0.033 0.000 0.879 117 L CB -0.128 41.895 42.059 -0.060 0.000 1.151 117 L HN 0.341 nan 8.230 nan 0.000 0.495 118 A N 0.828 123.632 122.820 -0.027 0.000 2.406 118 A HA 0.230 4.550 4.320 0.000 0.000 0.243 118 A C -1.539 176.052 177.584 0.011 0.000 1.082 118 A CA -0.590 51.437 52.037 -0.017 0.000 0.786 118 A CB -0.421 18.572 19.000 -0.012 0.000 1.029 118 A HN 0.099 nan 8.150 nan 0.000 0.495 119 P HA 0.086 nan 4.420 nan 0.000 0.249 119 P C -0.192 177.135 177.300 0.044 0.000 1.229 119 P CA 0.671 63.798 63.100 0.045 0.000 0.788 119 P CB 0.289 32.030 31.700 0.069 0.000 1.072 120 E N -0.539 119.687 120.200 0.043 0.000 3.538 120 E HA 0.155 4.505 4.350 0.000 0.000 0.363 120 E C -1.962 174.674 176.600 0.061 0.000 1.052 120 E CA -0.375 56.055 56.400 0.051 0.000 0.848 120 E CB 1.012 30.747 29.700 0.058 0.000 1.255 120 E HN -0.316 nan 8.360 nan 0.000 0.483 121 V N 6.038 125.987 119.914 0.058 0.000 2.318 121 V HA 0.382 4.502 4.120 0.000 0.000 0.271 121 V C 0.551 176.696 176.094 0.085 0.000 1.030 121 V CA -0.389 61.954 62.300 0.071 0.000 0.844 121 V CB 0.436 32.292 31.823 0.055 0.000 1.015 121 V HN 0.535 nan 8.190 nan 0.000 0.460 122 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 0.112 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