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 3djx_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 2.213 122.422 120.200 0.015 0.000 2.558 2 E HA -0.006 4.343 4.350 -0.001 0.000 0.255 2 E C -0.277 176.337 176.600 0.023 0.000 0.968 2 E CA 0.210 56.621 56.400 0.018 0.000 0.939 2 E CB 0.542 30.251 29.700 0.015 0.000 0.921 2 E HN 0.526 nan 8.360 nan 0.000 0.477 3 S N 3.304 119.020 115.700 0.025 0.000 2.584 3 S HA 0.218 4.688 4.470 -0.001 0.000 0.270 3 S C 1.153 175.779 174.600 0.044 0.000 1.346 3 S CA -0.194 58.024 58.200 0.030 0.000 1.018 3 S CB 1.688 64.904 63.200 0.026 0.000 0.899 3 S HN 0.636 nan 8.310 nan 0.000 0.542 4 A N 2.534 125.381 122.820 0.045 0.000 1.940 4 A HA 0.115 4.435 4.320 -0.001 0.000 0.219 4 A C 2.416 180.059 177.584 0.098 0.000 1.176 4 A CA 1.849 53.926 52.037 0.067 0.000 0.631 4 A CB -1.670 17.359 19.000 0.049 0.000 0.814 4 A HN 1.386 nan 8.150 nan 0.000 0.446 5 A N -0.154 122.708 122.820 0.070 0.000 1.877 5 A HA 0.153 4.473 4.320 -0.001 0.000 0.216 5 A C 2.514 180.177 177.584 0.132 0.000 1.186 5 A CA 2.134 54.221 52.037 0.083 0.000 0.620 5 A CB -1.026 17.997 19.000 0.038 0.000 0.822 5 A HN 1.074 nan 8.150 nan 0.000 0.443 6 A N -0.335 122.537 122.820 0.087 0.000 1.930 6 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 6 A C 2.131 179.759 177.584 0.074 0.000 1.175 6 A CA 1.953 54.032 52.037 0.070 0.000 0.627 6 A CB -0.436 18.587 19.000 0.038 0.000 0.815 6 A HN 0.565 nan 8.150 nan 0.000 0.443 7 K N -1.468 118.981 120.400 0.083 0.000 2.057 7 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 7 K C 1.793 178.442 176.600 0.081 0.000 1.049 7 K CA 1.620 57.943 56.287 0.060 0.000 0.931 7 K CB -0.328 32.212 32.500 0.067 0.000 0.714 7 K HN 0.410 nan 8.250 nan 0.000 0.440 8 F N 2.240 122.220 119.950 0.050 0.000 2.102 8 F HA -0.152 4.374 4.527 -0.003 0.000 0.298 8 F C 1.880 177.731 175.800 0.086 0.000 1.105 8 F CA 1.682 59.761 58.000 0.131 0.000 1.239 8 F CB -0.022 39.052 39.000 0.123 0.000 0.991 8 F HN 0.120 nan 8.300 nan 0.000 0.474 9 E N -0.014 120.305 120.200 0.198 0.000 2.085 9 E HA -0.288 4.062 4.350 -0.001 0.000 0.194 9 E C 2.343 178.900 176.600 -0.072 0.000 0.994 9 E CA 1.349 57.794 56.400 0.074 0.000 0.801 9 E CB -0.338 29.428 29.700 0.110 0.000 0.743 9 E HN 0.422 nan 8.360 nan 0.000 0.453 10 R N 1.026 121.480 120.500 -0.076 0.000 2.073 10 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 10 R C 2.194 178.364 176.300 -0.217 0.000 1.134 10 R CA 1.600 57.632 56.100 -0.114 0.000 0.952 10 R CB 0.032 30.283 30.300 -0.082 0.000 0.850 10 R HN 0.187 nan 8.270 nan 0.000 0.433 11 Q N -1.420 118.168 119.800 -0.353 0.000 2.187 11 Q HA -0.095 4.245 4.340 -0.001 0.000 0.199 11 Q C 1.017 176.537 176.000 -0.800 0.000 0.957 11 Q CA 0.930 56.360 55.803 -0.623 0.000 0.857 11 Q CB 0.353 28.562 28.738 -0.881 0.000 0.929 11 Q HN 0.598 nan 8.270 nan 0.000 0.453 12 H N -2.194 116.618 119.070 -0.429 0.000 3.440 12 H HA 0.255 4.811 4.556 0.000 0.000 0.259 12 H C 0.022 175.140 175.328 -0.350 0.000 1.120 12 H CA 0.016 55.754 56.048 -0.516 0.000 1.191 12 H CB 0.951 30.093 29.762 -1.033 0.000 1.537 12 H HN 0.083 nan 8.280 nan 0.000 0.547 13 M N 1.431 120.932 119.600 -0.166 0.000 2.205 13 M HA 0.222 4.701 4.480 -0.001 0.000 0.344 13 M C -0.605 175.672 176.300 -0.038 0.000 1.085 13 M CA -0.300 54.972 55.300 -0.047 0.000 1.001 13 M CB 1.619 34.231 32.600 0.021 0.000 1.626 13 M HN -0.018 nan 8.290 nan 0.000 0.442 14 D N 1.884 122.274 120.400 -0.016 0.000 2.621 14 D HA 0.234 4.874 4.640 -0.001 0.000 0.274 14 D C -0.925 175.376 176.300 0.001 0.000 1.215 14 D CA 0.001 53.993 54.000 -0.014 0.000 0.810 14 D CB 0.799 41.585 40.800 -0.023 0.000 1.248 14 D HN 0.360 nan 8.370 nan 0.000 0.517 15 S N 0.697 116.403 115.700 0.009 0.000 2.537 15 S HA 0.654 5.123 4.470 -0.001 0.000 0.286 15 S C 0.564 175.170 174.600 0.010 0.000 1.299 15 S CA 0.410 58.618 58.200 0.015 0.000 1.067 15 S CB 1.114 64.326 63.200 0.020 0.000 0.864 15 S HN 0.680 nan 8.310 nan 0.000 0.494 16 G N 2.339 111.145 108.800 0.011 0.000 2.350 16 G HA2 0.093 4.053 3.960 -0.001 0.000 0.305 16 G HA3 0.093 4.053 3.960 -0.001 0.000 0.305 16 G C -0.158 174.748 174.900 0.009 0.000 1.479 16 G CA -0.829 44.277 45.100 0.009 0.000 0.949 16 G HN 0.450 nan 8.290 nan 0.000 0.651 17 N N -0.501 118.204 118.700 0.009 0.000 2.376 17 N HA 0.098 4.837 4.740 -0.001 0.000 0.177 17 N C 0.910 176.425 175.510 0.008 0.000 1.024 17 N CA 1.292 54.347 53.050 0.008 0.000 0.893 17 N CB 0.341 38.833 38.487 0.008 0.000 0.980 17 N HN 0.366 nan 8.380 nan 0.000 0.439 18 S N 0.585 116.290 115.700 0.009 0.000 2.407 18 S HA 0.216 4.686 4.470 -0.001 0.000 0.166 18 S C -1.950 172.656 174.600 0.010 0.000 1.445 18 S CA -0.811 57.394 58.200 0.009 0.000 1.260 18 S CB 1.791 64.998 63.200 0.010 0.000 1.401 18 S HN 0.165 nan 8.310 nan 0.000 0.379 19 P HA -0.108 nan 4.420 nan 0.000 0.218 19 P C 1.322 178.625 177.300 0.006 0.000 1.148 19 P CA 1.157 64.260 63.100 0.005 0.000 0.822 19 P CB 0.006 31.706 31.700 0.000 0.000 0.784 20 S N -1.787 113.917 115.700 0.005 0.000 2.575 20 S HA 0.077 4.546 4.470 -0.001 0.000 0.215 20 S C 1.058 175.667 174.600 0.014 0.000 0.966 20 S CA -0.331 57.873 58.200 0.006 0.000 0.911 20 S CB -0.923 62.278 63.200 0.001 0.000 0.780 20 S HN 0.077 nan 8.310 nan 0.000 0.514 21 S N 2.237 117.947 115.700 0.016 0.000 2.558 21 S HA 0.063 4.533 4.470 -0.001 0.000 0.291 21 S C 1.553 176.173 174.600 0.034 0.000 1.306 21 S CA 0.284 58.496 58.200 0.020 0.000 1.056 21 S CB 0.409 63.622 63.200 0.021 0.000 0.836 21 S HN 0.693 nan 8.310 nan 0.000 0.504 22 S N 3.332 119.046 115.700 0.024 0.000 2.440 22 S HA -0.148 4.321 4.470 -0.001 0.000 0.238 22 S C 1.986 176.624 174.600 0.063 0.000 1.010 22 S CA 1.269 59.487 58.200 0.030 0.000 0.972 22 S CB -0.978 62.211 63.200 -0.018 0.000 0.774 22 S HN 1.039 nan 8.310 nan 0.000 0.501 23 S N 2.199 117.931 115.700 0.053 0.000 2.469 23 S HA -0.055 4.415 4.470 -0.001 0.000 0.238 23 S C 1.254 175.911 174.600 0.095 0.000 0.998 23 S CA 1.043 59.284 58.200 0.069 0.000 0.957 23 S CB -0.900 62.330 63.200 0.049 0.000 0.764 23 S HN 0.754 nan 8.310 nan 0.000 0.514 24 N N -0.385 118.368 118.700 0.089 0.000 2.336 24 N HA 0.172 4.912 4.740 -0.001 0.000 0.189 24 N C 0.990 176.554 175.510 0.089 0.000 1.113 24 N CA 0.148 53.246 53.050 0.081 0.000 0.858 24 N CB -0.155 38.359 38.487 0.045 0.000 0.970 24 N HN 0.483 nan 8.380 nan 0.000 0.471 25 Y N 1.155 121.448 120.300 -0.010 0.000 2.081 25 Y HA -0.368 4.182 4.550 -0.001 0.000 0.280 25 Y C 2.156 178.021 175.900 -0.058 0.000 1.163 25 Y CA 1.558 59.629 58.100 -0.048 0.000 1.135 25 Y CB -0.433 37.996 38.460 -0.052 0.000 0.970 25 Y HN 0.102 nan 8.280 nan 0.000 0.498 26 c N 0.948 119.610 118.600 0.103 0.000 2.429 26 c HA -0.190 4.380 4.570 -0.001 0.000 0.277 26 c C 2.493 176.524 174.090 -0.098 0.000 1.262 26 c CA 1.231 57.544 56.329 -0.027 0.000 1.733 26 c CB -1.415 41.166 42.510 0.118 0.000 2.010 26 c HN 0.649 nan 8.230 nan 0.000 0.483 27 N N 1.252 119.989 118.700 0.063 0.000 2.104 27 N HA -0.093 4.646 4.740 -0.001 0.000 0.190 27 N C 1.589 177.087 175.510 -0.020 0.000 1.024 27 N CA 1.317 54.435 53.050 0.113 0.000 0.853 27 N CB -0.574 37.981 38.487 0.113 0.000 1.008 27 N HN 0.512 nan 8.380 nan 0.000 0.424 28 L N -0.131 121.024 121.223 -0.113 0.000 2.072 28 L HA -0.003 4.337 4.340 -0.001 0.000 0.205 28 L C 2.327 179.045 176.870 -0.253 0.000 1.079 28 L CA 0.729 55.471 54.840 -0.163 0.000 0.752 28 L CB -0.269 41.685 42.059 -0.175 0.000 0.906 28 L HN 0.111 nan 8.230 nan 0.000 0.436 29 M N -0.940 118.390 119.600 -0.450 0.000 2.156 29 M HA -0.119 4.361 4.480 -0.001 0.000 0.264 29 M C 2.378 178.530 176.300 -0.247 0.000 1.067 29 M CA 1.552 56.508 55.300 -0.572 0.000 1.131 29 M CB -0.588 31.267 32.600 -1.242 0.000 1.368 29 M HN 0.235 nan 8.290 nan 0.000 0.416 30 M N -0.828 118.669 119.600 -0.170 0.000 2.159 30 M HA -0.214 4.266 4.480 -0.001 0.000 0.263 30 M C 2.559 178.845 176.300 -0.023 0.000 1.063 30 M CA 1.259 56.507 55.300 -0.087 0.000 1.110 30 M CB -1.749 30.634 32.600 -0.361 0.000 1.374 30 M HN 0.472 nan 8.290 nan 0.000 0.411 31 C N -0.192 119.089 119.300 -0.032 0.000 2.489 31 C HA -0.159 4.300 4.460 -0.001 0.000 0.279 31 C C 3.256 178.230 174.990 -0.026 0.000 1.266 31 C CA 1.266 60.281 59.018 -0.005 0.000 1.707 31 C CB -1.191 26.543 27.740 -0.011 0.000 2.059 31 C HN 0.736 nan 8.230 nan 0.000 0.481 32 C N 1.996 121.253 119.300 -0.071 0.000 2.413 32 C HA -0.001 4.458 4.460 -0.001 0.000 0.276 32 C C 2.593 177.559 174.990 -0.039 0.000 1.248 32 C CA 1.041 60.016 59.018 -0.071 0.000 1.742 32 C CB -1.477 26.190 27.740 -0.122 0.000 2.017 32 C HN 0.654 nan 8.230 nan 0.000 0.481 33 R N 0.591 121.079 120.500 -0.020 0.000 2.356 33 R HA 0.133 4.473 4.340 -0.001 0.000 0.234 33 R C 0.508 176.831 176.300 0.038 0.000 0.929 33 R CA 0.101 56.221 56.100 0.033 0.000 1.084 33 R CB -0.671 29.705 30.300 0.126 0.000 1.105 33 R HN 0.685 nan 8.270 nan 0.000 0.515 34 K N -0.161 120.255 120.400 0.025 0.000 3.161 34 K HA -0.157 4.163 4.320 -0.001 0.000 0.270 34 K C 0.213 176.836 176.600 0.038 0.000 1.115 34 K CA 0.741 57.047 56.287 0.031 0.000 0.789 34 K CB -1.439 31.075 32.500 0.024 0.000 1.256 34 K HN 0.170 nan 8.250 nan 0.000 0.492 35 M N 0.038 119.664 119.600 0.044 0.000 2.576 35 M HA 0.019 4.499 4.480 -0.001 0.000 0.322 35 M C 1.010 177.370 176.300 0.100 0.000 1.184 35 M CA 0.384 55.711 55.300 0.046 0.000 0.967 35 M CB 0.708 33.310 32.600 0.004 0.000 1.372 35 M HN 0.299 nan 8.290 nan 0.000 0.509 36 T N -4.089 110.540 114.554 0.125 0.000 3.111 36 T HA 0.272 4.621 4.350 -0.001 0.000 0.284 36 T C 0.295 175.148 174.700 0.255 0.000 0.983 36 T CA -0.388 61.837 62.100 0.208 0.000 0.900 36 T CB 0.204 69.198 68.868 0.211 0.000 1.132 36 T HN 0.236 nan 8.240 nan 0.000 0.531 37 Q N 0.988 120.884 119.800 0.160 0.000 2.294 37 Q HA 0.511 4.850 4.340 -0.001 0.000 0.257 37 Q C 1.254 177.289 176.000 0.057 0.000 0.955 37 Q CA 0.456 56.353 55.803 0.158 0.000 0.936 37 Q CB 1.096 29.886 28.738 0.088 0.000 1.188 37 Q HN 0.540 nan 8.270 nan 0.000 0.420 38 G N 2.364 111.166 108.800 0.002 0.000 2.579 38 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.222 38 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.222 38 G C -0.038 174.285 174.900 -0.962 0.000 1.201 38 G CA 0.519 45.415 45.100 -0.340 0.000 0.710 38 G HN 0.586 nan 8.290 nan 0.000 0.516 39 K N 0.055 120.084 120.400 -0.617 0.000 2.579 39 K HA 0.587 4.907 4.320 -0.001 0.000 0.284 39 K C -0.876 175.700 176.600 -0.040 0.000 0.990 39 K CA -0.185 55.797 56.287 -0.508 0.000 0.880 39 K CB 0.741 33.072 32.500 -0.282 0.000 1.488 39 K HN 0.529 nan 8.250 nan 0.000 0.425 40 c N 1.863 120.522 118.600 0.097 0.000 2.482 40 c HA 0.320 4.890 4.570 -0.001 0.000 0.378 40 c C 0.604 174.783 174.090 0.148 0.000 1.284 40 c CA -0.507 55.932 56.329 0.184 0.000 1.826 40 c CB -0.739 41.842 42.510 0.119 0.000 2.473 40 c HN 0.754 nan 8.230 nan 0.000 0.562 41 K N 4.723 125.237 120.400 0.191 0.000 2.436 41 K HA 0.060 4.380 4.320 -0.001 0.000 0.282 41 K C -1.500 175.232 176.600 0.220 0.000 1.044 41 K CA -0.692 55.680 56.287 0.142 0.000 1.028 41 K CB 0.734 33.282 32.500 0.080 0.000 0.919 41 K HN 0.378 nan 8.250 nan 0.000 0.474 42 P HA -0.094 nan 4.420 nan 0.000 0.217 42 P C -0.548 176.857 177.300 0.176 0.000 1.151 42 P CA 0.555 63.735 63.100 0.133 0.000 0.828 42 P CB 0.344 32.084 31.700 0.067 0.000 0.788 43 V N -0.535 119.445 119.914 0.109 0.000 2.733 43 V HA 0.489 4.609 4.120 -0.001 0.000 0.306 43 V C -0.826 175.240 176.094 -0.047 0.000 1.084 43 V CA -0.596 61.739 62.300 0.058 0.000 0.905 43 V CB 1.866 33.713 31.823 0.040 0.000 1.010 43 V HN -0.057 nan 8.190 nan 0.000 0.424 44 N N 1.388 120.001 118.700 -0.144 0.000 2.371 44 N HA 0.596 5.336 4.740 -0.001 0.000 0.280 44 N C -1.120 174.090 175.510 -0.501 0.000 1.084 44 N CA -0.268 52.565 53.050 -0.361 0.000 0.892 44 N CB 2.381 40.597 38.487 -0.452 0.000 1.653 44 N HN 0.631 nan 8.380 nan 0.000 0.480 45 T N 2.615 116.716 114.554 -0.755 0.000 2.794 45 T HA 0.503 4.853 4.350 -0.001 0.000 0.280 45 T C -0.932 173.198 174.700 -0.950 0.000 0.987 45 T CA -0.107 61.505 62.100 -0.812 0.000 0.993 45 T CB 0.169 68.310 68.868 -1.211 0.000 0.939 45 T HN 0.239 nan 8.240 nan 0.000 0.449 46 F N 1.658 121.404 119.950 -0.340 0.000 2.443 46 F HA 0.565 5.093 4.527 0.001 0.000 0.335 46 F C 0.067 175.579 175.800 -0.480 0.000 1.104 46 F CA -1.042 56.767 58.000 -0.318 0.000 1.013 46 F CB 1.394 40.319 39.000 -0.124 0.000 1.136 46 F HN 0.171 nan 8.300 nan 0.000 0.470 47 V N 3.645 123.427 119.914 -0.220 0.000 2.398 47 V HA 0.213 4.333 4.120 -0.001 0.000 0.286 47 V C 0.364 176.295 176.094 -0.272 0.000 1.026 47 V CA -0.646 61.517 62.300 -0.229 0.000 0.868 47 V CB 1.185 32.990 31.823 -0.030 0.000 0.982 47 V HN 0.757 nan 8.190 nan 0.000 0.443 48 H N 1.452 120.554 119.070 0.052 0.000 2.551 48 H HA 0.270 4.826 4.556 -0.000 0.000 0.271 48 H C 0.554 175.893 175.328 0.019 0.000 0.984 48 H CA -0.132 55.931 56.048 0.025 0.000 1.164 48 H CB 0.603 30.356 29.762 -0.016 0.000 1.437 48 H HN 0.587 nan 8.280 nan 0.000 0.550 49 E N 1.010 121.261 120.200 0.086 0.000 2.345 49 E HA 0.064 4.414 4.350 -0.001 0.000 0.259 49 E C 0.384 177.014 176.600 0.051 0.000 1.117 49 E CA -0.305 56.131 56.400 0.060 0.000 0.913 49 E CB 1.418 31.144 29.700 0.042 0.000 1.057 49 E HN 0.000 nan 8.360 nan 0.000 0.432 50 S N 0.563 116.286 115.700 0.038 0.000 2.558 50 S HA -0.085 4.385 4.470 -0.001 0.000 0.291 50 S C 1.235 175.853 174.600 0.029 0.000 1.306 50 S CA -0.490 57.728 58.200 0.031 0.000 1.056 50 S CB 0.215 63.428 63.200 0.022 0.000 0.836 50 S HN 0.477 nan 8.310 nan 0.000 0.504 51 L N 5.765 127.004 121.223 0.028 0.000 2.127 51 L HA 0.011 4.350 4.340 -0.001 0.000 0.211 51 L C 2.410 179.289 176.870 0.015 0.000 1.089 51 L CA 2.445 57.299 54.840 0.024 0.000 0.757 51 L CB -1.336 40.737 42.059 0.024 0.000 0.899 51 L HN 0.885 nan 8.230 nan 0.000 0.434 52 A N -0.814 122.013 122.820 0.011 0.000 1.908 52 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 52 A C 2.008 179.593 177.584 0.002 0.000 1.181 52 A CA 1.985 54.025 52.037 0.004 0.000 0.627 52 A CB -0.772 18.230 19.000 0.004 0.000 0.818 52 A HN 0.508 nan 8.150 nan 0.000 0.445 53 D N -0.480 119.926 120.400 0.009 0.000 2.144 53 D HA -0.070 4.570 4.640 -0.001 0.000 0.200 53 D C 2.057 178.362 176.300 0.009 0.000 0.978 53 D CA 1.324 55.330 54.000 0.009 0.000 0.833 53 D CB -0.303 40.506 40.800 0.015 0.000 0.961 53 D HN 0.240 nan 8.370 nan 0.000 0.470 54 V N 0.927 120.850 119.914 0.016 0.000 2.379 54 V HA -0.180 3.940 4.120 -0.001 0.000 0.245 54 V C 2.271 178.363 176.094 -0.003 0.000 1.044 54 V CA 1.332 63.644 62.300 0.019 0.000 1.036 54 V CB -0.324 31.523 31.823 0.039 0.000 0.664 54 V HN 0.138 nan 8.190 nan 0.000 0.453 55 K N 0.590 120.984 120.400 -0.010 0.000 2.097 55 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 55 K C 2.240 178.804 176.600 -0.061 0.000 1.049 55 K CA 1.419 57.687 56.287 -0.033 0.000 0.933 55 K CB -0.415 32.071 32.500 -0.024 0.000 0.717 55 K HN 0.468 nan 8.250 nan 0.000 0.442 56 A N 1.035 123.829 122.820 -0.044 0.000 2.070 56 A HA -0.102 4.217 4.320 -0.001 0.000 0.220 56 A C 2.210 179.749 177.584 -0.076 0.000 1.159 56 A CA 1.114 53.119 52.037 -0.054 0.000 0.656 56 A CB -0.521 18.463 19.000 -0.026 0.000 0.800 56 A HN 0.077 nan 8.150 nan 0.000 0.453 57 V N -0.889 118.985 119.914 -0.066 0.000 2.568 57 V HA -0.315 3.805 4.120 -0.001 0.000 0.253 57 V C 2.312 178.279 176.094 -0.212 0.000 1.072 57 V CA 1.838 64.101 62.300 -0.062 0.000 1.084 57 V CB -1.211 30.605 31.823 -0.012 0.000 0.676 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N 0.083 118.477 118.600 -0.344 0.000 2.466 58 c HA -0.008 4.562 4.570 -0.001 0.000 0.283 58 c C 2.214 175.781 174.090 -0.871 0.000 1.472 58 c CA 0.922 56.787 56.329 -0.773 0.000 1.765 58 c CB -1.406 40.845 42.510 -0.432 0.000 1.724 58 c HN 0.570 nan 8.230 nan 0.000 0.560 59 S N -0.556 114.901 115.700 -0.405 0.000 2.663 59 S HA 0.136 4.606 4.470 -0.001 0.000 0.243 59 S C 0.633 175.208 174.600 -0.042 0.000 1.009 59 S CA -0.217 57.863 58.200 -0.200 0.000 0.988 59 S CB 0.249 63.386 63.200 -0.105 0.000 0.896 59 S HN 0.684 nan 8.310 nan 0.000 0.502 60 Q N 1.522 121.325 119.800 0.005 0.000 3.065 60 Q HA 0.344 4.683 4.340 -0.001 0.000 0.207 60 Q C 0.151 176.281 176.000 0.216 0.000 1.165 60 Q CA -0.632 55.233 55.803 0.104 0.000 0.371 60 Q CB 0.258 29.038 28.738 0.070 0.000 5.665 60 Q HN 0.098 nan 8.270 nan 0.000 0.313 61 K N 1.861 122.361 120.400 0.166 0.000 2.310 61 K HA 0.112 4.432 4.320 -0.001 0.000 0.290 61 K C -0.957 175.670 176.600 0.045 0.000 1.077 61 K CA 0.016 56.355 56.287 0.088 0.000 0.922 61 K CB 0.376 32.889 32.500 0.021 0.000 1.057 61 K HN 0.167 nan 8.250 nan 0.000 0.479 62 K N 2.995 123.357 120.400 -0.064 0.000 2.412 62 K HA 0.087 4.406 4.320 -0.001 0.000 0.281 62 K C -0.151 176.317 176.600 -0.220 0.000 1.027 62 K CA -0.334 55.752 56.287 -0.335 0.000 0.989 62 K CB 0.822 33.141 32.500 -0.303 0.000 0.935 62 K HN 0.457 nan 8.250 nan 0.000 0.475 63 V N -0.797 118.965 119.914 -0.253 0.000 3.049 63 V HA 0.376 4.496 4.120 -0.001 0.000 0.309 63 V C -0.230 175.772 176.094 -0.154 0.000 1.148 63 V CA -1.090 61.116 62.300 -0.156 0.000 0.990 63 V CB 1.905 33.663 31.823 -0.108 0.000 1.039 63 V HN 0.675 nan 8.190 nan 0.000 0.430 64 T N 2.237 116.727 114.554 -0.107 0.000 2.901 64 T HA 0.289 4.638 4.350 -0.001 0.000 0.301 64 T C 0.378 175.039 174.700 -0.065 0.000 1.012 64 T CA 0.020 62.069 62.100 -0.085 0.000 1.135 64 T CB 0.278 69.109 68.868 -0.063 0.000 0.936 64 T HN 0.999 nan 8.240 nan 0.000 0.539 65 c N 3.297 121.866 118.600 -0.052 0.000 2.700 65 c HA 0.129 4.699 4.570 -0.001 0.000 0.397 65 c C 2.277 176.360 174.090 -0.012 0.000 1.301 65 c CA -0.722 55.595 56.329 -0.019 0.000 2.219 65 c CB -0.051 42.453 42.510 -0.010 0.000 2.699 65 c HN 0.921 nan 8.230 nan 0.000 0.669 66 K N 1.576 121.984 120.400 0.013 0.000 2.152 66 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 66 K C 1.311 177.914 176.600 0.005 0.000 1.048 66 K CA 1.706 58.001 56.287 0.013 0.000 0.933 66 K CB -0.180 32.341 32.500 0.036 0.000 0.721 66 K HN 0.782 nan 8.250 nan 0.000 0.447 67 N N -0.525 118.174 118.700 -0.002 0.000 2.314 67 N HA 0.009 4.748 4.740 -0.001 0.000 0.200 67 N C 0.899 176.392 175.510 -0.029 0.000 1.135 67 N CA 0.856 53.894 53.050 -0.019 0.000 0.835 67 N CB 0.631 39.095 38.487 -0.039 0.000 0.989 67 N HN 0.225 nan 8.380 nan 0.000 0.478 68 G N -0.635 108.148 108.800 -0.028 0.000 2.225 68 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.254 68 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.254 68 G C -0.101 174.776 174.900 -0.039 0.000 0.988 68 G CA 0.184 45.265 45.100 -0.032 0.000 0.625 68 G HN 0.499 nan 8.290 nan 0.000 0.527 69 Q N 0.341 120.113 119.800 -0.046 0.000 2.474 69 Q HA 0.431 4.770 4.340 -0.001 0.000 0.256 69 Q C 1.018 176.986 176.000 -0.053 0.000 1.048 69 Q CA 1.065 56.838 55.803 -0.050 0.000 0.922 69 Q CB 0.391 29.093 28.738 -0.060 0.000 1.288 69 Q HN 0.524 nan 8.270 nan 0.000 0.484 70 T N -1.724 112.798 114.554 -0.053 0.000 3.355 70 T HA 0.159 4.508 4.350 -0.001 0.000 0.276 70 T C 0.024 174.674 174.700 -0.084 0.000 1.003 70 T CA -0.644 61.412 62.100 -0.073 0.000 0.943 70 T CB -0.300 68.532 68.868 -0.060 0.000 1.158 70 T HN 0.627 nan 8.240 nan 0.000 0.513 71 N N -0.308 118.354 118.700 -0.063 0.000 2.365 71 N HA 0.183 4.922 4.740 -0.001 0.000 0.257 71 N C -0.493 175.019 175.510 0.004 0.000 1.287 71 N CA -0.408 52.633 53.050 -0.014 0.000 0.882 71 N CB -0.566 37.953 38.487 0.054 0.000 1.250 71 N HN 0.296 nan 8.380 nan 0.000 0.507 72 c N 0.645 119.169 118.600 -0.126 0.000 2.364 72 c HA 0.614 5.184 4.570 -0.001 0.000 0.356 72 c C -0.653 173.251 174.090 -0.310 0.000 1.201 72 c CA -0.184 56.096 56.329 -0.081 0.000 2.227 72 c CB -0.434 42.043 42.510 -0.055 0.000 2.387 72 c HN 0.402 nan 8.230 nan 0.000 0.546 73 Y N 0.459 120.733 120.300 -0.045 0.000 2.504 73 Y HA 0.439 4.989 4.550 -0.001 0.000 0.344 73 Y C -0.065 175.798 175.900 -0.062 0.000 1.023 73 Y CA -0.487 57.587 58.100 -0.044 0.000 1.020 73 Y CB 1.196 39.637 38.460 -0.031 0.000 1.282 73 Y HN 0.590 nan 8.280 nan 0.000 0.454 74 Q N 2.040 121.894 119.800 0.090 0.000 2.282 74 Q HA 0.467 4.807 4.340 -0.001 0.000 0.260 74 Q C -0.550 175.498 176.000 0.081 0.000 0.964 74 Q CA -0.820 55.005 55.803 0.038 0.000 0.880 74 Q CB 1.503 30.227 28.738 -0.024 0.000 1.286 74 Q HN 0.834 nan 8.270 nan 0.000 0.445 75 S N 3.014 118.771 115.700 0.094 0.000 2.549 75 S HA 0.057 4.527 4.470 -0.001 0.000 0.286 75 S C 0.718 175.436 174.600 0.196 0.000 1.314 75 S CA -0.222 58.052 58.200 0.124 0.000 1.062 75 S CB 1.128 64.393 63.200 0.109 0.000 0.865 75 S HN 0.761 nan 8.310 nan 0.000 0.498 76 K N 1.640 122.124 120.400 0.139 0.000 2.097 76 K HA -0.014 4.306 4.320 -0.001 0.000 0.206 76 K C 0.503 177.247 176.600 0.241 0.000 1.049 76 K CA 1.060 57.431 56.287 0.140 0.000 0.933 76 K CB -0.063 32.486 32.500 0.081 0.000 0.717 76 K HN 0.619 nan 8.250 nan 0.000 0.442 77 S N -0.033 115.766 115.700 0.165 0.000 2.664 77 S HA 0.193 4.663 4.470 -0.001 0.000 0.304 77 S C -0.258 174.230 174.600 -0.186 0.000 1.099 77 S CA -0.962 57.265 58.200 0.045 0.000 1.003 77 S CB 1.862 65.068 63.200 0.011 0.000 1.092 77 S HN 0.320 nan 8.310 nan 0.000 0.525 78 T N 0.012 114.317 114.554 -0.415 0.000 2.860 78 T HA 0.565 4.915 4.350 -0.001 0.000 0.299 78 T C -0.174 174.433 174.700 -0.154 0.000 1.045 78 T CA -0.365 61.478 62.100 -0.429 0.000 1.071 78 T CB 0.004 68.660 68.868 -0.352 0.000 0.985 78 T HN 0.472 nan 8.240 nan 0.000 0.537 79 M N 0.880 120.426 119.600 -0.090 0.000 2.572 79 M HA 0.404 4.884 4.480 -0.001 0.000 0.299 79 M C -0.110 176.194 176.300 0.006 0.000 1.205 79 M CA -0.874 54.415 55.300 -0.018 0.000 0.876 79 M CB 2.750 35.361 32.600 0.018 0.000 1.728 79 M HN 0.557 nan 8.290 nan 0.000 0.458 80 R N 2.712 123.231 120.500 0.032 0.000 2.296 80 R HA 0.474 4.814 4.340 -0.001 0.000 0.323 80 R C -0.572 175.790 176.300 0.104 0.000 1.067 80 R CA 0.145 56.288 56.100 0.072 0.000 0.946 80 R CB -0.110 30.242 30.300 0.087 0.000 0.991 80 R HN 0.585 nan 8.270 nan 0.000 0.448 81 I N -1.862 118.761 120.570 0.089 0.000 3.042 81 I HA 0.585 4.755 4.170 -0.001 0.000 0.310 81 I C -0.781 175.384 176.117 0.080 0.000 1.117 81 I CA -0.848 60.456 61.300 0.006 0.000 1.003 81 I CB 2.870 40.861 38.000 -0.015 0.000 1.228 81 I HN 0.201 nan 8.210 nan 0.000 0.443 82 T N 2.025 116.607 114.554 0.046 0.000 2.812 82 T HA 0.263 4.613 4.350 -0.001 0.000 0.282 82 T C -1.015 173.741 174.700 0.093 0.000 0.990 82 T CA -0.273 61.914 62.100 0.144 0.000 0.960 82 T CB 1.011 70.047 68.868 0.280 0.000 0.948 82 T HN 0.655 nan 8.240 nan 0.000 0.438 83 D N 2.547 122.989 120.400 0.070 0.000 2.274 83 D HA 0.278 4.917 4.640 -0.001 0.000 0.239 83 D C -0.697 175.655 176.300 0.087 0.000 1.104 83 D CA -0.393 53.626 54.000 0.032 0.000 0.840 83 D CB 0.849 41.670 40.800 0.035 0.000 1.100 83 D HN 0.465 nan 8.370 nan 0.000 0.477 84 c N 5.030 123.664 118.600 0.056 0.000 2.298 84 c HA 0.555 5.125 4.570 -0.001 0.000 0.323 84 c C 0.166 174.358 174.090 0.170 0.000 1.284 84 c CA -0.786 55.606 56.329 0.105 0.000 1.577 84 c CB -0.020 42.472 42.510 -0.031 0.000 2.249 84 c HN 0.518 nan 8.230 nan 0.000 0.497 85 R N 1.852 122.523 120.500 0.286 0.000 2.574 85 R HA 0.339 4.679 4.340 -0.001 0.000 0.288 85 R C -0.628 175.817 176.300 0.241 0.000 1.004 85 R CA -0.571 55.681 56.100 0.253 0.000 0.895 85 R CB 1.807 32.182 30.300 0.126 0.000 1.191 85 R HN 0.733 nan 8.270 nan 0.000 0.444 86 E N 1.933 122.184 120.200 0.084 0.000 2.502 86 E HA -0.061 4.289 4.350 -0.001 0.000 0.261 86 E C 0.345 176.892 176.600 -0.089 0.000 0.974 86 E CA 0.650 56.921 56.400 -0.214 0.000 0.936 86 E CB 0.655 30.233 29.700 -0.203 0.000 0.926 86 E HN 0.515 nan 8.360 nan 0.000 0.459 87 T N -0.186 114.299 114.554 -0.115 0.000 2.754 87 T HA 0.173 4.523 4.350 -0.001 0.000 0.286 87 T C 1.374 176.044 174.700 -0.050 0.000 0.997 87 T CA -0.399 61.671 62.100 -0.050 0.000 0.982 87 T CB 1.260 70.104 68.868 -0.040 0.000 1.027 87 T HN 0.490 nan 8.240 nan 0.000 0.529 88 G N -0.140 108.645 108.800 -0.026 0.000 2.470 88 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.220 88 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.220 88 G C 1.540 176.424 174.900 -0.026 0.000 1.121 88 G CA 0.515 45.603 45.100 -0.020 0.000 0.766 88 G HN 0.675 nan 8.290 nan 0.000 0.553 89 S N -0.405 115.276 115.700 -0.033 0.000 2.503 89 S HA 0.175 4.645 4.470 -0.001 0.000 0.217 89 S C 1.386 175.959 174.600 -0.046 0.000 0.999 89 S CA -0.092 58.089 58.200 -0.031 0.000 0.914 89 S CB 0.124 63.310 63.200 -0.024 0.000 0.782 89 S HN 0.334 nan 8.310 nan 0.000 0.520 90 S N 2.332 117.986 115.700 -0.076 0.000 2.546 90 S HA 0.158 4.628 4.470 -0.001 0.000 0.290 90 S C -0.331 174.233 174.600 -0.061 0.000 1.290 90 S CA 0.200 58.336 58.200 -0.106 0.000 1.069 90 S CB 0.101 63.173 63.200 -0.215 0.000 0.846 90 S HN 0.323 nan 8.310 nan 0.000 0.495 91 K N 4.216 124.594 120.400 -0.037 0.000 2.619 91 K HA 0.103 4.423 4.320 -0.001 0.000 0.251 91 K C -1.493 175.128 176.600 0.035 0.000 0.987 91 K CA -0.669 55.624 56.287 0.010 0.000 0.844 91 K CB 0.870 33.372 32.500 0.004 0.000 1.237 91 K HN 0.750 nan 8.250 nan 0.000 0.447 92 Y N 5.649 125.933 120.300 -0.028 0.000 2.904 92 Y HA -0.037 4.513 4.550 -0.000 0.000 0.336 92 Y C -1.458 174.438 175.900 -0.006 0.000 1.263 92 Y CA -0.207 57.886 58.100 -0.011 0.000 1.547 92 Y CB 0.798 39.257 38.460 -0.001 0.000 1.272 92 Y HN 0.495 nan 8.280 nan 0.000 0.596 93 P HA 0.102 nan 4.420 nan 0.000 0.257 93 P C -1.150 175.908 177.300 -0.404 0.000 1.325 93 P CA 0.345 62.791 63.100 -1.091 0.000 0.850 93 P CB -0.015 31.071 31.700 -1.022 0.000 1.324 94 N N 0.019 118.597 118.700 -0.204 0.000 3.105 94 N HA 0.157 4.897 4.740 -0.001 0.000 0.256 94 N C -0.545 174.926 175.510 -0.064 0.000 1.174 94 N CA -0.331 52.657 53.050 -0.103 0.000 1.030 94 N CB -0.137 38.304 38.487 -0.077 0.000 1.305 94 N HN 0.054 nan 8.380 nan 0.000 0.509 95 c N 1.635 120.217 118.600 -0.031 0.000 2.637 95 c HA 0.655 5.225 4.570 -0.001 0.000 0.418 95 c C 0.902 174.930 174.090 -0.104 0.000 1.319 95 c CA -0.602 55.693 56.329 -0.056 0.000 1.949 95 c CB -1.025 41.554 42.510 0.116 0.000 2.639 95 c HN 0.619 nan 8.230 nan 0.000 0.594 96 A N 3.147 125.778 122.820 -0.315 0.000 2.422 96 A HA 0.818 5.137 4.320 -0.001 0.000 0.302 96 A C -1.536 175.795 177.584 -0.422 0.000 1.041 96 A CA -0.374 51.540 52.037 -0.204 0.000 0.708 96 A CB 0.806 19.745 19.000 -0.102 0.000 1.257 96 A HN 0.787 nan 8.150 nan 0.000 0.414 97 Y N 1.000 121.323 120.300 0.039 0.000 2.477 97 Y HA 0.496 5.045 4.550 -0.001 0.000 0.347 97 Y C 0.312 176.244 175.900 0.053 0.000 0.981 97 Y CA -0.868 57.263 58.100 0.050 0.000 1.033 97 Y CB 1.995 40.495 38.460 0.067 0.000 1.245 97 Y HN 0.536 nan 8.280 nan 0.000 0.455 98 K N 1.951 122.472 120.400 0.202 0.000 2.258 98 K HA 0.316 4.635 4.320 -0.001 0.000 0.284 98 K C -0.868 175.837 176.600 0.176 0.000 1.051 98 K CA -0.050 56.326 56.287 0.149 0.000 0.923 98 K CB 0.885 33.445 32.500 0.099 0.000 1.046 98 K HN 0.742 nan 8.250 nan 0.000 0.474 99 T N 3.285 117.931 114.554 0.154 0.000 2.767 99 T HA 0.289 4.639 4.350 -0.001 0.000 0.288 99 T C -0.470 174.290 174.700 0.100 0.000 0.963 99 T CA -0.189 62.005 62.100 0.156 0.000 1.019 99 T CB 0.801 69.774 68.868 0.175 0.000 0.923 99 T HN 0.401 nan 8.240 nan 0.000 0.468 100 T N 4.434 119.042 114.554 0.091 0.000 2.881 100 T HA 0.321 4.670 4.350 -0.001 0.000 0.291 100 T C -0.341 174.387 174.700 0.047 0.000 0.990 100 T CA -0.795 61.339 62.100 0.057 0.000 0.976 100 T CB 1.371 70.273 68.868 0.056 0.000 0.970 100 T HN 0.478 nan 8.240 nan 0.000 0.438 101 Q N 2.213 122.025 119.800 0.020 0.000 2.279 101 Q HA 0.643 4.982 4.340 -0.001 0.000 0.256 101 Q C -0.049 175.963 176.000 0.021 0.000 0.937 101 Q CA -0.713 55.098 55.803 0.014 0.000 0.933 101 Q CB 1.392 30.111 28.738 -0.031 0.000 1.189 101 Q HN 0.633 nan 8.270 nan 0.000 0.417 102 V N -0.871 119.063 119.914 0.033 0.000 3.181 102 V HA 0.562 4.682 4.120 -0.001 0.000 0.308 102 V C -1.043 175.066 176.094 0.025 0.000 1.214 102 V CA -1.187 61.129 62.300 0.027 0.000 1.053 102 V CB 2.375 34.218 31.823 0.034 0.000 1.069 102 V HN 0.708 nan 8.190 nan 0.000 0.441 103 E N 1.175 121.382 120.200 0.011 0.000 2.155 103 E HA 0.666 5.016 4.350 -0.001 0.000 0.264 103 E C -1.127 175.460 176.600 -0.022 0.000 0.886 103 E CA -0.654 55.741 56.400 -0.008 0.000 0.752 103 E CB 2.115 31.801 29.700 -0.023 0.000 1.133 103 E HN 0.640 nan 8.360 nan 0.000 0.414 104 K N 1.284 121.669 120.400 -0.024 0.000 2.509 104 K HA 0.378 4.698 4.320 -0.001 0.000 0.266 104 K C -0.761 175.800 176.600 -0.065 0.000 0.987 104 K CA -0.965 55.313 56.287 -0.015 0.000 0.868 104 K CB 1.765 34.306 32.500 0.068 0.000 1.421 104 K HN 0.451 nan 8.250 nan 0.000 0.444 105 H N 1.481 120.572 119.070 0.036 0.000 2.707 105 H HA 0.178 4.734 4.556 -0.000 0.000 0.359 105 H C 0.132 175.472 175.328 0.020 0.000 1.113 105 H CA 0.166 56.228 56.048 0.024 0.000 1.422 105 H CB 0.642 30.409 29.762 0.008 0.000 1.443 105 H HN 0.478 nan 8.280 nan 0.000 0.591 106 I N 0.073 120.708 120.570 0.108 0.000 2.607 106 I HA 0.513 4.683 4.170 -0.001 0.000 0.305 106 I C -0.557 175.473 176.117 -0.144 0.000 0.995 106 I CA -0.904 60.378 61.300 -0.030 0.000 1.148 106 I CB 1.593 39.608 38.000 0.025 0.000 1.323 106 I HN 0.323 nan 8.210 nan 0.000 0.461 107 I N 6.032 126.379 120.570 -0.371 0.000 2.436 107 I HA 0.507 4.677 4.170 -0.001 0.000 0.289 107 I C -0.414 175.422 176.117 -0.467 0.000 1.010 107 I CA -0.945 60.182 61.300 -0.288 0.000 1.098 107 I CB 1.961 39.840 38.000 -0.201 0.000 1.266 107 I HN 0.575 nan 8.210 nan 0.000 0.434 108 V N 2.654 122.430 119.914 -0.229 0.000 2.914 108 V HA 0.922 5.042 4.120 -0.001 0.000 0.314 108 V C -0.112 176.002 176.094 0.034 0.000 1.084 108 V CA -0.750 61.446 62.300 -0.173 0.000 0.963 108 V CB 1.739 33.502 31.823 -0.101 0.000 1.025 108 V HN 0.751 nan 8.190 nan 0.000 0.432 109 A N 1.798 124.689 122.820 0.119 0.000 2.309 109 A HA 0.731 5.051 4.320 -0.001 0.000 0.298 109 A C -0.098 177.575 177.584 0.149 0.000 1.165 109 A CA -0.314 51.827 52.037 0.173 0.000 0.821 109 A CB 0.433 19.557 19.000 0.207 0.000 1.102 109 A HN 1.158 nan 8.150 nan 0.000 0.500 110 c N 1.642 120.347 118.600 0.175 0.000 2.351 110 c HA 0.915 5.484 4.570 -0.001 0.000 0.326 110 c C 0.822 174.966 174.090 0.090 0.000 1.272 110 c CA -0.001 56.391 56.329 0.105 0.000 1.650 110 c CB 0.721 43.254 42.510 0.039 0.000 2.257 110 c HN 1.169 nan 8.230 nan 0.000 0.505 111 G N 0.949 109.781 108.800 0.052 0.000 2.684 111 G HA2 0.812 4.772 3.960 -0.001 0.000 0.290 111 G HA3 0.812 4.772 3.960 -0.001 0.000 0.290 111 G C -0.415 174.500 174.900 0.025 0.000 1.425 111 G CA 0.378 45.502 45.100 0.041 0.000 0.822 111 G HN 1.704 nan 8.290 nan 0.000 0.482 112 G N -0.601 108.211 108.800 0.020 0.000 2.760 112 G HA2 0.086 4.046 3.960 -0.001 0.000 0.246 112 G HA3 0.086 4.046 3.960 -0.001 0.000 0.246 112 G C -0.730 174.175 174.900 0.009 0.000 1.359 112 G CA -0.160 44.948 45.100 0.013 0.000 0.861 112 G HN 0.868 nan 8.290 nan 0.000 0.541 113 K N 1.316 121.719 120.400 0.006 0.000 2.613 113 K HA 0.464 4.784 4.320 -0.001 0.000 0.248 113 K C -2.019 174.582 176.600 0.001 0.000 0.959 113 K CA -1.307 54.982 56.287 0.002 0.000 0.855 113 K CB 2.221 34.724 32.500 0.003 0.000 1.143 113 K HN 0.672 nan 8.250 nan 0.000 0.437 114 P HA 0.023 nan 4.420 nan 0.000 0.270 114 P C -0.422 176.871 177.300 -0.011 0.000 1.223 114 P CA -0.447 62.648 63.100 -0.009 0.000 0.785 114 P CB 0.996 32.689 31.700 -0.012 0.000 0.923 115 S N 0.593 116.281 115.700 -0.019 0.000 2.455 115 S HA 0.379 4.848 4.470 -0.001 0.000 0.278 115 S C 0.060 174.635 174.600 -0.042 0.000 1.216 115 S CA -0.605 57.581 58.200 -0.023 0.000 1.055 115 S CB -0.891 62.291 63.200 -0.031 0.000 0.939 115 S HN 0.405 nan 8.310 nan 0.000 0.494 116 V N 3.066 122.968 119.914 -0.021 0.000 3.102 116 V HA 0.771 4.890 4.120 -0.001 0.000 0.312 116 V C -3.028 173.066 176.094 0.000 0.000 1.135 116 V CA -3.023 59.265 62.300 -0.020 0.000 1.022 116 V CB 1.180 33.000 31.823 -0.006 0.000 1.056 116 V HN 0.539 nan 8.190 nan 0.000 0.436 117 P HA 0.233 nan 4.420 nan 0.000 0.267 117 P C 0.513 177.846 177.300 0.055 0.000 1.205 117 P CA 0.387 63.508 63.100 0.034 0.000 0.765 117 P CB 0.899 32.620 31.700 0.035 0.000 0.828 118 V N 0.119 120.083 119.914 0.083 0.000 3.502 118 V HA 0.374 4.494 4.120 -0.001 0.000 0.288 118 V C 0.073 176.266 176.094 0.165 0.000 1.461 118 V CA 0.331 62.690 62.300 0.098 0.000 1.029 118 V CB -0.773 31.096 31.823 0.077 0.000 0.843 118 V HN 0.585 nan 8.190 nan 0.000 0.438 119 H N -0.421 118.677 119.070 0.046 0.000 3.085 119 H HA 0.568 5.124 4.556 -0.000 0.000 0.356 119 H C -2.082 173.295 175.328 0.081 0.000 1.178 119 H CA -0.853 55.230 56.048 0.059 0.000 1.214 119 H CB 1.855 31.636 29.762 0.032 0.000 1.881 119 H HN 0.114 nan 8.280 nan 0.000 0.538 120 F N 4.405 123.987 119.950 -0.613 0.000 2.391 120 F HA 0.238 4.765 4.527 -0.000 0.000 0.359 120 F C 0.489 175.813 175.800 -0.793 0.000 1.122 120 F CA -0.195 57.499 58.000 -0.511 0.000 1.120 120 F CB 1.113 39.929 39.000 -0.307 0.000 1.142 120 F HN 0.811 nan 8.300 nan 0.000 0.483 121 D N 3.501 123.460 120.400 -0.736 0.000 2.197 121 D HA 0.382 5.022 4.640 -0.001 0.000 0.212 121 D C -0.350 175.857 176.300 -0.156 0.000 0.963 121 D CA 1.120 54.935 54.000 -0.308 0.000 0.864 121 D CB 0.449 41.194 40.800 -0.092 0.000 1.009 121 D HN 0.585 nan 8.370 nan 0.000 0.479 122 A N -1.022 121.595 122.820 -0.337 0.000 2.567 122 A HA 0.552 4.872 4.320 -0.001 0.000 0.291 122 A C -1.298 176.250 177.584 -0.060 0.000 1.048 122 A CA -0.381 51.624 52.037 -0.053 0.000 0.661 122 A CB 0.875 19.859 19.000 -0.027 0.000 1.288 122 A HN 0.142 nan 8.150 nan 0.000 0.424 123 S N -0.129 115.670 115.700 0.166 0.000 2.503 123 S HA 0.870 5.340 4.470 -0.001 0.000 0.301 123 S C -0.021 174.640 174.600 0.101 0.000 1.087 123 S CA 0.042 58.339 58.200 0.162 0.000 1.042 123 S CB 1.093 64.444 63.200 0.251 0.000 1.043 123 S HN 2.227 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.976 119.914 0.104 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 124 V CA 0.000 62.355 62.300 0.092 0.000 1.235 124 V CB 0.000 31.850 31.823 0.046 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556