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 1bqh_1_K DATA FIRST_RESID 1 DATA SEQUENCE KPQAPELRIF PKKMDAELGQ KVDLVcEVLG SVSQGCSWLF QNSSSKLPQP DATA SEQUENCE TFVVYMASSH NKITWDEKLN SSKLFSAMRD TNNKYVLTLN KFSKENEGYY DATA SEQUENCE FcSVISNSVM YFSSVVPVLQ KVSSA 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 0.014 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 P HA -0.056 nan 4.420 nan 0.000 0.265 2 P C -0.643 176.666 177.300 0.015 0.000 1.187 2 P CA 0.319 63.428 63.100 0.015 0.000 0.766 2 P CB 0.569 32.282 31.700 0.022 0.000 0.820 3 Q N 0.824 120.619 119.800 -0.009 0.000 2.394 3 Q HA 0.531 4.871 4.340 -0.000 0.000 0.248 3 Q C -0.690 175.257 176.000 -0.089 0.000 0.992 3 Q CA -0.926 54.855 55.803 -0.037 0.000 0.888 3 Q CB 0.653 29.361 28.738 -0.051 0.000 1.257 3 Q HN 0.492 nan 8.270 nan 0.000 0.462 4 A N 3.133 125.862 122.820 -0.151 0.000 2.249 4 A HA 0.515 4.835 4.320 -0.000 0.000 0.314 4 A C -2.249 175.044 177.584 -0.485 0.000 1.290 4 A CA -1.755 50.019 52.037 -0.439 0.000 0.893 4 A CB 0.131 19.005 19.000 -0.210 0.000 1.165 4 A HN 0.651 nan 8.150 nan 0.000 0.530 5 P HA 0.247 nan 4.420 nan 0.000 0.269 5 P C -0.507 176.590 177.300 -0.339 0.000 1.209 5 P CA 0.103 62.975 63.100 -0.381 0.000 0.776 5 P CB 0.586 32.081 31.700 -0.341 0.000 0.876 6 E N 2.027 122.121 120.200 -0.177 0.000 2.158 6 E HA 0.520 4.870 4.350 -0.000 0.000 0.271 6 E C -1.301 175.255 176.600 -0.072 0.000 0.911 6 E CA -0.859 55.476 56.400 -0.109 0.000 0.767 6 E CB 0.582 30.244 29.700 -0.064 0.000 1.120 6 E HN 0.105 nan 8.360 nan 0.000 0.405 7 L N 3.173 124.357 121.223 -0.064 0.000 2.360 7 L HA 0.548 4.888 4.340 -0.000 0.000 0.271 7 L C 0.216 177.033 176.870 -0.088 0.000 1.057 7 L CA -0.654 54.147 54.840 -0.066 0.000 0.803 7 L CB 1.321 43.330 42.059 -0.084 0.000 1.207 7 L HN 0.569 nan 8.230 nan 0.000 0.445 8 R N 2.744 123.172 120.500 -0.119 0.000 2.472 8 R HA 0.472 4.812 4.340 -0.000 0.000 0.294 8 R C -1.234 174.686 176.300 -0.633 0.000 1.243 8 R CA -0.686 55.194 56.100 -0.367 0.000 1.023 8 R CB 0.900 31.133 30.300 -0.112 0.000 1.157 8 R HN 0.489 nan 8.270 nan 0.000 0.530 9 I N -0.202 120.032 120.570 -0.559 0.000 2.519 9 I HA 0.486 4.656 4.170 -0.000 0.000 0.287 9 I C -0.484 175.309 176.117 -0.539 0.000 1.047 9 I CA -0.127 60.996 61.300 -0.294 0.000 1.381 9 I CB 0.166 38.156 38.000 -0.015 0.000 1.417 9 I HN 0.213 nan 8.210 nan 0.000 0.540 10 F N 4.635 124.684 119.950 0.165 0.000 2.588 10 F HA 0.574 5.100 4.527 -0.000 0.000 0.318 10 F C -2.422 173.445 175.800 0.112 0.000 1.155 10 F CA -2.008 56.061 58.000 0.115 0.000 0.967 10 F CB 1.691 40.742 39.000 0.086 0.000 1.236 10 F HN 0.338 nan 8.300 nan 0.000 0.455 11 P HA 0.207 nan 4.420 nan 0.000 0.274 11 P C -0.205 177.194 177.300 0.164 0.000 1.256 11 P CA -0.617 62.607 63.100 0.207 0.000 0.795 11 P CB 0.739 32.508 31.700 0.114 0.000 1.038 12 K N -0.037 120.446 120.400 0.138 0.000 2.446 12 K HA 0.257 4.577 4.320 -0.000 0.000 0.203 12 K C 0.231 176.888 176.600 0.095 0.000 1.027 12 K CA -0.148 56.197 56.287 0.096 0.000 1.166 12 K CB 0.230 32.778 32.500 0.079 0.000 0.869 12 K HN 0.293 nan 8.250 nan 0.000 0.504 13 K N 0.679 121.133 120.400 0.090 0.000 2.738 13 K HA 0.132 4.452 4.320 -0.000 0.000 0.278 13 K C -1.972 174.648 176.600 0.033 0.000 1.069 13 K CA -0.455 55.872 56.287 0.067 0.000 0.942 13 K CB 1.276 33.810 32.500 0.057 0.000 1.381 13 K HN 0.068 nan 8.250 nan 0.000 0.399 14 M N 4.362 123.961 119.600 -0.000 0.000 2.210 14 M HA 0.231 4.711 4.480 -0.000 0.000 0.235 14 M C -1.946 174.273 176.300 -0.135 0.000 0.974 14 M CA -0.345 54.917 55.300 -0.064 0.000 1.043 14 M CB 1.310 33.860 32.600 -0.082 0.000 2.331 14 M HN 0.586 nan 8.290 nan 0.000 0.452 15 D N 3.438 123.766 120.400 -0.121 0.000 2.422 15 D HA 0.505 5.144 4.640 -0.000 0.000 0.227 15 D C 0.090 176.253 176.300 -0.228 0.000 1.190 15 D CA 0.190 54.099 54.000 -0.151 0.000 0.905 15 D CB 0.951 41.707 40.800 -0.074 0.000 1.034 15 D HN 0.572 nan 8.370 nan 0.000 0.507 16 A N 2.860 125.410 122.820 -0.449 0.000 2.248 16 A HA 0.572 4.892 4.320 -0.000 0.000 0.316 16 A C 0.314 177.697 177.584 -0.335 0.000 1.101 16 A CA -0.611 51.128 52.037 -0.496 0.000 0.875 16 A CB 1.342 19.846 19.000 -0.828 0.000 1.207 16 A HN 0.391 nan 8.150 nan 0.000 0.504 17 E N -0.346 119.764 120.200 -0.150 0.000 2.264 17 E HA 0.495 4.845 4.350 -0.000 0.000 0.260 17 E C -0.928 175.779 176.600 0.177 0.000 0.961 17 E CA -0.820 55.596 56.400 0.028 0.000 0.834 17 E CB 1.223 30.927 29.700 0.006 0.000 1.230 17 E HN 0.536 nan 8.360 nan 0.000 0.412 18 L N 1.240 122.569 121.223 0.178 0.000 2.559 18 L HA 0.037 4.377 4.340 -0.000 0.000 0.282 18 L C 1.309 178.243 176.870 0.108 0.000 1.232 18 L CA 0.830 55.767 54.840 0.162 0.000 0.885 18 L CB -0.368 41.737 42.059 0.076 0.000 1.131 18 L HN 1.011 nan 8.230 nan 0.000 0.498 19 G N 1.961 110.817 108.800 0.093 0.000 2.187 19 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 19 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 19 G C 0.212 175.142 174.900 0.050 0.000 1.000 19 G CA 0.547 45.673 45.100 0.043 0.000 0.718 19 G HN 0.723 nan 8.290 nan 0.000 0.519 20 Q N 0.415 120.273 119.800 0.097 0.000 2.306 20 Q HA 0.470 4.810 4.340 -0.000 0.000 0.241 20 Q C 0.610 176.627 176.000 0.029 0.000 0.948 20 Q CA -0.648 55.177 55.803 0.037 0.000 0.886 20 Q CB 0.399 29.128 28.738 -0.014 0.000 1.227 20 Q HN 0.451 nan 8.270 nan 0.000 0.457 21 K N 2.162 122.555 120.400 -0.011 0.000 2.268 21 K HA 0.319 4.639 4.320 -0.000 0.000 0.276 21 K C -1.167 175.405 176.600 -0.047 0.000 1.080 21 K CA -0.551 55.721 56.287 -0.024 0.000 0.910 21 K CB 0.933 33.417 32.500 -0.026 0.000 1.163 21 K HN 0.254 nan 8.250 nan 0.000 0.465 22 V N 2.596 122.473 119.914 -0.061 0.000 2.394 22 V HA 0.152 4.272 4.120 -0.000 0.000 0.282 22 V C -0.664 175.365 176.094 -0.109 0.000 1.031 22 V CA -0.828 61.412 62.300 -0.099 0.000 0.881 22 V CB 1.306 33.042 31.823 -0.145 0.000 0.982 22 V HN 0.666 nan 8.190 nan 0.000 0.451 23 D N 4.528 124.878 120.400 -0.084 0.000 2.392 23 D HA 0.592 5.232 4.640 -0.000 0.000 0.228 23 D C -0.693 175.572 176.300 -0.058 0.000 1.074 23 D CA -0.106 53.851 54.000 -0.071 0.000 0.838 23 D CB 1.558 42.342 40.800 -0.027 0.000 1.067 23 D HN 0.258 nan 8.370 nan 0.000 0.511 24 L N 2.620 123.766 121.223 -0.127 0.000 2.287 24 L HA 0.477 4.817 4.340 -0.000 0.000 0.287 24 L C -0.437 176.535 176.870 0.170 0.000 1.022 24 L CA -0.769 54.045 54.840 -0.043 0.000 0.814 24 L CB 1.781 43.633 42.059 -0.346 0.000 1.217 24 L HN 0.101 nan 8.230 nan 0.000 0.420 25 V N 1.787 121.909 119.914 0.347 0.000 2.555 25 V HA 0.438 4.558 4.120 -0.000 0.000 0.302 25 V C -0.600 175.782 176.094 0.480 0.000 1.038 25 V CA -0.696 61.856 62.300 0.420 0.000 0.887 25 V CB 1.948 33.954 31.823 0.306 0.000 0.991 25 V HN 0.876 nan 8.190 nan 0.000 0.434 26 c N 4.781 123.637 118.600 0.428 0.000 2.316 26 c HA 0.557 5.127 4.570 -0.000 0.000 0.324 26 c C -0.028 174.192 174.090 0.216 0.000 1.226 26 c CA -0.514 55.920 56.329 0.175 0.000 1.450 26 c CB -0.086 42.320 42.510 -0.172 0.000 2.123 26 c HN 1.046 nan 8.230 nan 0.000 0.454 27 E N 4.941 125.265 120.200 0.206 0.000 2.115 27 E HA 0.516 4.866 4.350 -0.000 0.000 0.282 27 E C -0.886 175.790 176.600 0.126 0.000 0.987 27 E CA -0.308 56.220 56.400 0.212 0.000 0.797 27 E CB 1.117 30.999 29.700 0.304 0.000 1.086 27 E HN 0.653 nan 8.360 nan 0.000 0.397 28 V N 5.983 125.976 119.914 0.132 0.000 2.567 28 V HA 0.313 4.433 4.120 -0.000 0.000 0.289 28 V C 0.167 176.289 176.094 0.047 0.000 1.049 28 V CA -0.528 61.808 62.300 0.061 0.000 0.969 28 V CB 1.204 33.066 31.823 0.066 0.000 0.995 28 V HN 0.663 nan 8.190 nan 0.000 0.471 29 L N 3.949 125.175 121.223 0.004 0.000 2.362 29 L HA 0.901 5.240 4.340 -0.000 0.000 0.275 29 L C 0.409 177.259 176.870 -0.034 0.000 0.998 29 L CA -0.199 54.639 54.840 -0.003 0.000 0.820 29 L CB 1.653 43.713 42.059 0.001 0.000 1.270 29 L HN 0.956 nan 8.230 nan 0.000 0.415 30 G N 1.617 110.403 108.800 -0.024 0.000 2.541 30 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 30 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 30 G C -0.050 174.835 174.900 -0.026 0.000 1.286 30 G CA -0.170 44.910 45.100 -0.034 0.000 0.894 30 G HN 0.769 nan 8.290 nan 0.000 0.575 31 S N -1.660 114.024 115.700 -0.026 0.000 2.593 31 S HA 0.341 4.811 4.470 -0.000 0.000 0.236 31 S C 1.541 176.129 174.600 -0.021 0.000 0.991 31 S CA 1.109 59.299 58.200 -0.017 0.000 0.963 31 S CB 0.575 63.767 63.200 -0.012 0.000 0.865 31 S HN 2.110 nan 8.310 nan 0.000 0.488 32 V N -0.783 119.109 119.914 -0.037 0.000 3.499 32 V HA 0.538 4.658 4.120 -0.000 0.000 0.308 32 V C 0.341 176.413 176.094 -0.036 0.000 1.319 32 V CA 0.279 62.557 62.300 -0.037 0.000 1.194 32 V CB -1.004 30.787 31.823 -0.054 0.000 1.072 32 V HN 0.493 nan 8.190 nan 0.000 0.426 33 S N 0.220 115.901 115.700 -0.032 0.000 2.705 33 S HA 0.777 5.247 4.470 -0.000 0.000 0.280 33 S C -1.552 173.043 174.600 -0.008 0.000 1.174 33 S CA -0.198 57.987 58.200 -0.025 0.000 0.823 33 S CB 2.242 65.408 63.200 -0.057 0.000 1.162 33 S HN 0.884 nan 8.310 nan 0.000 0.487 34 Q N 0.785 120.582 119.800 -0.004 0.000 2.574 34 Q HA 0.548 4.888 4.340 -0.000 0.000 0.265 34 Q C -0.206 175.791 176.000 -0.005 0.000 0.975 34 Q CA -0.655 55.155 55.803 0.011 0.000 0.923 34 Q CB 0.591 29.341 28.738 0.020 0.000 1.518 34 Q HN 2.037 nan 8.270 nan 0.000 0.401 35 G N -0.229 108.542 108.800 -0.049 0.000 2.785 35 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.685 35 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.685 35 G C -0.631 173.954 174.900 -0.525 0.000 1.480 35 G CA -0.328 44.623 45.100 -0.248 0.000 0.915 35 G HN 1.292 nan 8.290 nan 0.000 0.576 36 C N 1.271 120.034 119.300 -0.895 0.000 2.698 36 C HA 0.871 5.331 4.460 -0.000 0.000 0.309 36 C C 0.361 175.102 174.990 -0.415 0.000 1.186 36 C CA 0.227 58.752 59.018 -0.823 0.000 1.474 36 C CB 1.296 28.106 27.740 -1.549 0.000 2.020 36 C HN 1.288 nan 8.230 nan 0.000 0.474 37 S N 2.731 118.286 115.700 -0.242 0.000 2.501 37 S HA 0.662 5.132 4.470 -0.000 0.000 0.301 37 S C -1.482 172.936 174.600 -0.303 0.000 1.096 37 S CA -0.265 57.900 58.200 -0.057 0.000 1.063 37 S CB 0.992 64.281 63.200 0.149 0.000 1.042 37 S HN 0.762 nan 8.310 nan 0.000 0.494 38 W N 2.864 124.000 121.300 -0.273 0.000 2.471 38 W HA 0.607 5.267 4.660 -0.000 0.000 0.318 38 W C -0.821 175.487 176.519 -0.352 0.000 1.034 38 W CA -0.486 56.693 57.345 -0.276 0.000 1.224 38 W CB 0.892 30.187 29.460 -0.276 0.000 1.335 38 W HN 0.335 nan 8.180 nan 0.000 0.452 39 L N 3.884 125.049 121.223 -0.097 0.000 2.303 39 L HA 0.680 5.020 4.340 -0.000 0.000 0.266 39 L C -1.051 175.823 176.870 0.008 0.000 1.011 39 L CA -1.334 53.362 54.840 -0.240 0.000 0.818 39 L CB 1.821 43.454 42.059 -0.711 0.000 1.326 39 L HN 0.218 nan 8.230 nan 0.000 0.435 40 F N 1.524 121.385 119.950 -0.148 0.000 2.588 40 F HA 0.322 4.849 4.527 -0.000 0.000 0.314 40 F C -0.889 174.889 175.800 -0.036 0.000 1.134 40 F CA -0.584 57.299 58.000 -0.195 0.000 0.961 40 F CB 1.698 40.419 39.000 -0.466 0.000 1.239 40 F HN 0.426 nan 8.300 nan 0.000 0.448 41 Q N 5.532 125.048 119.800 -0.474 0.000 2.425 41 Q HA 0.283 4.623 4.340 -0.000 0.000 0.254 41 Q C -0.662 174.867 176.000 -0.786 0.000 1.032 41 Q CA -0.708 54.818 55.803 -0.462 0.000 0.798 41 Q CB 0.669 29.385 28.738 -0.037 0.000 1.210 41 Q HN 0.693 nan 8.270 nan 0.000 0.491 42 N N 1.604 119.692 118.700 -1.020 0.000 2.357 42 N HA -0.099 4.641 4.740 -0.000 0.000 0.257 42 N C -0.226 175.223 175.510 -0.102 0.000 1.250 42 N CA 0.566 53.275 53.050 -0.569 0.000 0.862 42 N CB 1.129 39.471 38.487 -0.243 0.000 1.066 42 N HN 0.522 nan 8.380 nan 0.000 0.468 43 S N 1.303 117.044 115.700 0.068 0.000 2.930 43 S HA 0.055 4.525 4.470 -0.000 0.000 0.257 43 S C 1.184 175.842 174.600 0.096 0.000 1.208 43 S CA 0.186 58.469 58.200 0.138 0.000 1.233 43 S CB -0.442 62.823 63.200 0.109 0.000 0.900 43 S HN 0.674 nan 8.310 nan 0.000 0.472 44 S N -1.244 114.489 115.700 0.055 0.000 2.658 44 S HA 0.249 4.719 4.470 -0.000 0.000 0.277 44 S C 0.471 175.082 174.600 0.018 0.000 1.078 44 S CA -0.218 58.006 58.200 0.039 0.000 1.124 44 S CB -0.058 63.166 63.200 0.039 0.000 1.016 44 S HN 0.237 nan 8.310 nan 0.000 0.543 45 S N 2.289 117.986 115.700 -0.005 0.000 2.443 45 S HA 0.351 4.821 4.470 -0.000 0.000 0.284 45 S C 0.824 175.414 174.600 -0.017 0.000 1.206 45 S CA -0.352 57.835 58.200 -0.021 0.000 1.074 45 S CB 0.362 63.527 63.200 -0.058 0.000 0.963 45 S HN 0.463 nan 8.310 nan 0.000 0.501 46 K N 3.528 123.921 120.400 -0.012 0.000 2.512 46 K HA -0.174 4.146 4.320 -0.000 0.000 0.227 46 K C 0.517 177.101 176.600 -0.027 0.000 0.699 46 K CA 1.621 57.899 56.287 -0.014 0.000 0.890 46 K CB -0.445 32.047 32.500 -0.013 0.000 0.354 46 K HN 0.603 nan 8.250 nan 0.000 0.998 47 L N 1.945 123.147 121.223 -0.034 0.000 2.466 47 L HA 0.196 4.536 4.340 -0.000 0.000 0.257 47 L C -2.007 174.824 176.870 -0.066 0.000 1.189 47 L CA -2.181 52.630 54.840 -0.049 0.000 0.813 47 L CB -0.101 41.933 42.059 -0.042 0.000 1.118 47 L HN 0.285 nan 8.230 nan 0.000 0.471 48 P HA -0.047 nan 4.420 nan 0.000 0.252 48 P C -0.885 176.362 177.300 -0.089 0.000 1.183 48 P CA 0.307 63.337 63.100 -0.116 0.000 0.973 48 P CB 0.117 31.729 31.700 -0.148 0.000 0.990 49 Q N 5.375 125.126 119.800 -0.081 0.000 2.454 49 Q HA 0.385 4.725 4.340 -0.000 0.000 0.255 49 Q C -2.543 173.423 176.000 -0.057 0.000 1.034 49 Q CA -2.385 53.382 55.803 -0.059 0.000 0.736 49 Q CB 0.842 29.549 28.738 -0.052 0.000 1.210 49 Q HN 0.221 nan 8.270 nan 0.000 0.500 50 P HA 0.248 nan 4.420 nan 0.000 0.272 50 P C -0.948 176.363 177.300 0.018 0.000 1.230 50 P CA -0.264 62.860 63.100 0.040 0.000 0.788 50 P CB 1.035 32.802 31.700 0.112 0.000 0.949 51 T N 1.076 115.644 114.554 0.023 0.000 2.971 51 T HA 0.334 4.684 4.350 -0.000 0.000 0.304 51 T C -0.877 173.895 174.700 0.119 0.000 1.038 51 T CA -0.269 61.875 62.100 0.073 0.000 1.007 51 T CB 0.568 69.469 68.868 0.054 0.000 1.055 51 T HN 0.199 nan 8.240 nan 0.000 0.451 52 F N 3.739 123.713 119.950 0.040 0.000 2.456 52 F HA 0.418 4.945 4.527 -0.000 0.000 0.358 52 F C 0.704 176.548 175.800 0.074 0.000 1.095 52 F CA 0.061 58.086 58.000 0.041 0.000 1.216 52 F CB 0.528 39.551 39.000 0.038 0.000 1.125 52 F HN 0.365 nan 8.300 nan 0.000 0.549 53 V N 5.601 125.064 119.914 -0.752 0.000 2.635 53 V HA 0.230 4.350 4.120 -0.000 0.000 0.233 53 V C -0.074 175.589 176.094 -0.718 0.000 1.097 53 V CA 0.579 62.578 62.300 -0.501 0.000 1.134 53 V CB 0.415 31.986 31.823 -0.420 0.000 0.841 53 V HN 0.586 nan 8.190 nan 0.000 0.496 54 V N -1.139 118.127 119.914 -1.080 0.000 3.087 54 V HA 0.597 4.716 4.120 -0.000 0.000 0.306 54 V C -2.153 173.642 176.094 -0.499 0.000 1.187 54 V CA -0.769 60.965 62.300 -0.943 0.000 0.999 54 V CB 2.337 33.257 31.823 -1.506 0.000 1.049 54 V HN 0.418 nan 8.190 nan 0.000 0.431 55 Y N 5.648 125.853 120.300 -0.159 0.000 2.376 55 Y HA 0.811 5.361 4.550 -0.000 0.000 0.340 55 Y C -0.634 175.247 175.900 -0.033 0.000 0.965 55 Y CA -0.965 57.167 58.100 0.053 0.000 1.078 55 Y CB 2.097 40.727 38.460 0.283 0.000 1.193 55 Y HN 0.642 nan 8.280 nan 0.000 0.452 56 M N 6.281 125.440 119.600 -0.735 0.000 2.142 56 M HA 0.596 5.076 4.480 -0.000 0.000 0.299 56 M C -0.406 175.464 176.300 -0.717 0.000 0.960 56 M CA -0.860 54.157 55.300 -0.471 0.000 0.920 56 M CB 1.851 34.413 32.600 -0.062 0.000 1.541 56 M HN 0.839 nan 8.290 nan 0.000 0.429 57 A N 1.652 124.173 122.820 -0.498 0.000 2.406 57 A HA 0.389 4.709 4.320 -0.000 0.000 0.243 57 A C 0.811 178.313 177.584 -0.137 0.000 1.082 57 A CA -0.250 51.578 52.037 -0.348 0.000 0.786 57 A CB 0.206 18.988 19.000 -0.365 0.000 1.029 57 A HN 0.898 nan 8.150 nan 0.000 0.495 58 S N -0.212 115.436 115.700 -0.087 0.000 2.602 58 S HA 0.323 4.793 4.470 -0.000 0.000 0.246 58 S C 0.637 175.187 174.600 -0.083 0.000 1.009 58 S CA 0.344 58.554 58.200 0.017 0.000 1.052 58 S CB -0.634 62.625 63.200 0.098 0.000 0.778 58 S HN 1.355 nan 8.310 nan 0.000 0.455 59 S N 0.096 115.685 115.700 -0.185 0.000 5.084 59 S HA 0.180 4.650 4.470 -0.000 0.000 0.156 59 S C 0.378 174.928 174.600 -0.084 0.000 1.073 59 S CA -0.451 57.663 58.200 -0.143 0.000 1.336 59 S CB -0.302 62.792 63.200 -0.177 0.000 1.919 59 S HN 0.746 nan 8.310 nan 0.000 0.624 60 H N 1.512 120.606 119.070 0.041 0.000 2.508 60 H HA 0.540 5.096 4.556 -0.000 0.000 0.358 60 H C -0.530 174.820 175.328 0.036 0.000 1.212 60 H CA -0.501 55.572 56.048 0.040 0.000 1.356 60 H CB 0.218 30.012 29.762 0.053 0.000 1.525 60 H HN 0.211 nan 8.280 nan 0.000 0.578 61 N N 0.133 118.969 118.700 0.227 0.000 2.314 61 N HA -0.034 4.706 4.740 -0.000 0.000 0.200 61 N C 0.009 175.617 175.510 0.164 0.000 1.135 61 N CA 0.172 53.310 53.050 0.146 0.000 0.835 61 N CB 0.243 38.789 38.487 0.098 0.000 0.989 61 N HN 0.385 nan 8.380 nan 0.000 0.478 62 K N 2.470 123.009 120.400 0.233 0.000 2.292 62 K HA 0.097 4.417 4.320 -0.000 0.000 0.290 62 K C -0.458 176.266 176.600 0.207 0.000 1.083 62 K CA -0.285 56.098 56.287 0.160 0.000 0.918 62 K CB 0.020 32.511 32.500 -0.015 0.000 1.089 62 K HN 0.128 nan 8.250 nan 0.000 0.473 63 I N 2.106 122.771 120.570 0.159 0.000 2.312 63 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 63 I C -0.027 176.171 176.117 0.135 0.000 1.008 63 I CA -0.508 60.850 61.300 0.097 0.000 1.226 63 I CB 0.589 38.605 38.000 0.028 0.000 1.371 63 I HN 0.344 nan 8.210 nan 0.000 0.468 64 T N 3.697 118.352 114.554 0.168 0.000 2.744 64 T HA 0.480 4.829 4.350 -0.000 0.000 0.291 64 T C -0.593 174.235 174.700 0.214 0.000 0.957 64 T CA -0.310 61.931 62.100 0.236 0.000 1.002 64 T CB 0.494 69.512 68.868 0.251 0.000 0.919 64 T HN 0.648 nan 8.240 nan 0.000 0.468 65 W N 1.674 123.126 121.300 0.254 0.000 2.365 65 W HA 0.531 5.191 4.660 0.000 0.000 0.410 65 W C 0.361 177.074 176.519 0.324 0.000 1.634 65 W CA -0.514 56.975 57.345 0.240 0.000 1.761 65 W CB 0.585 30.131 29.460 0.144 0.000 1.485 65 W HN 0.619 nan 8.180 nan 0.000 0.706 66 D N 0.091 120.848 120.400 0.594 0.000 2.177 66 D HA 0.097 4.737 4.640 -0.000 0.000 0.247 66 D C 0.523 177.012 176.300 0.314 0.000 1.063 66 D CA -0.036 54.240 54.000 0.460 0.000 0.867 66 D CB 1.323 42.404 40.800 0.468 0.000 1.168 66 D HN 0.425 nan 8.370 nan 0.000 0.445 67 E N 2.034 122.368 120.200 0.224 0.000 2.418 67 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 67 E C 1.471 178.150 176.600 0.131 0.000 1.026 67 E CA 0.204 56.696 56.400 0.154 0.000 0.862 67 E CB 0.264 30.032 29.700 0.112 0.000 0.799 67 E HN 0.452 nan 8.360 nan 0.000 0.518 68 K N 0.861 121.352 120.400 0.151 0.000 2.032 68 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 68 K C 1.486 178.158 176.600 0.121 0.000 1.048 68 K CA 1.286 57.650 56.287 0.129 0.000 0.927 68 K CB 0.146 32.735 32.500 0.149 0.000 0.712 68 K HN 0.181 nan 8.250 nan 0.000 0.441 69 L N 0.549 121.859 121.223 0.145 0.000 3.174 69 L HA 0.048 4.388 4.340 -0.000 0.000 0.283 69 L C -0.117 176.807 176.870 0.090 0.000 1.187 69 L CA 0.151 55.064 54.840 0.121 0.000 1.018 69 L CB 0.277 42.435 42.059 0.166 0.000 1.433 69 L HN 0.328 nan 8.230 nan 0.000 0.593 70 N N 0.489 119.261 118.700 0.121 0.000 2.701 70 N HA -0.381 4.359 4.740 -0.000 0.000 0.250 70 N C 0.598 176.053 175.510 -0.091 0.000 1.046 70 N CA 0.837 53.934 53.050 0.077 0.000 0.733 70 N CB -1.505 37.010 38.487 0.047 0.000 0.973 70 N HN 0.410 nan 8.380 nan 0.000 0.541 71 S N -1.652 114.005 115.700 -0.070 0.000 2.298 71 S HA -0.326 4.144 4.470 -0.000 0.000 0.240 71 S C 0.714 175.196 174.600 -0.196 0.000 1.197 71 S CA 2.165 60.195 58.200 -0.283 0.000 1.575 71 S CB -1.978 60.539 63.200 -1.138 0.000 2.016 71 S HN 1.272 nan 8.310 nan 0.000 0.604 72 S N 1.215 116.828 115.700 -0.144 0.000 3.205 72 S HA -0.299 4.170 4.470 -0.000 0.000 0.399 72 S C 0.663 175.171 174.600 -0.152 0.000 1.028 72 S CA 2.104 60.234 58.200 -0.117 0.000 1.112 72 S CB -1.330 61.831 63.200 -0.066 0.000 0.878 72 S HN 0.964 nan 8.310 nan 0.000 0.487 73 K N -3.351 116.924 120.400 -0.209 0.000 3.587 73 K HA -0.267 4.053 4.320 -0.000 0.000 0.294 73 K C 1.098 177.570 176.600 -0.214 0.000 1.279 73 K CA 1.551 57.723 56.287 -0.191 0.000 1.004 73 K CB -2.112 30.306 32.500 -0.137 0.000 1.276 73 K HN 0.450 nan 8.250 nan 0.000 0.459 74 L N -0.142 120.921 121.223 -0.267 0.000 1.989 74 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 74 L C 1.478 178.019 176.870 -0.549 0.000 1.071 74 L CA 1.599 56.163 54.840 -0.460 0.000 0.749 74 L CB -0.422 41.242 42.059 -0.659 0.000 0.890 74 L HN -0.012 nan 8.230 nan 0.000 0.431 75 F N -1.325 118.538 119.950 -0.144 0.000 2.461 75 F HA 0.578 5.105 4.527 -0.000 0.000 0.332 75 F C 0.417 176.158 175.800 -0.098 0.000 1.073 75 F CA -0.690 57.262 58.000 -0.080 0.000 1.017 75 F CB 1.466 40.514 39.000 0.080 0.000 1.301 75 F HN -0.258 nan 8.300 nan 0.000 0.492 76 S N 0.002 115.901 115.700 0.332 0.000 2.535 76 S HA 0.830 5.300 4.470 -0.000 0.000 0.272 76 S C -1.605 173.204 174.600 0.349 0.000 1.149 76 S CA -0.335 58.042 58.200 0.295 0.000 0.888 76 S CB 1.145 64.409 63.200 0.107 0.000 1.110 76 S HN 1.072 nan 8.310 nan 0.000 0.463 77 A N 3.502 126.561 122.820 0.399 0.000 2.587 77 A HA 0.970 5.290 4.320 -0.000 0.000 0.293 77 A C -0.837 176.826 177.584 0.131 0.000 1.087 77 A CA -0.753 51.375 52.037 0.152 0.000 0.692 77 A CB 1.651 20.619 19.000 -0.053 0.000 1.291 77 A HN 1.580 nan 8.150 nan 0.000 0.407 78 M N 0.154 119.802 119.600 0.079 0.000 2.790 78 M HA 0.673 5.153 4.480 -0.000 0.000 0.272 78 M C -1.087 175.236 176.300 0.038 0.000 1.168 78 M CA -0.675 54.664 55.300 0.064 0.000 0.829 78 M CB 1.763 34.394 32.600 0.053 0.000 1.675 78 M HN 0.851 nan 8.290 nan 0.000 0.505 79 R N 0.963 121.451 120.500 -0.021 0.000 2.445 79 R HA 0.673 5.013 4.340 -0.000 0.000 0.308 79 R C -1.520 174.695 176.300 -0.141 0.000 0.961 79 R CA -0.350 55.659 56.100 -0.151 0.000 0.862 79 R CB 1.684 31.797 30.300 -0.311 0.000 1.144 79 R HN 0.842 nan 8.270 nan 0.000 0.447 80 D N 1.349 121.654 120.400 -0.158 0.000 2.440 80 D HA 0.252 4.892 4.640 -0.000 0.000 0.282 80 D C 0.636 176.861 176.300 -0.125 0.000 1.189 80 D CA 0.057 53.994 54.000 -0.105 0.000 1.105 80 D CB 0.726 41.492 40.800 -0.057 0.000 1.173 80 D HN 0.612 nan 8.370 nan 0.000 0.577 81 T N 0.295 114.799 114.554 -0.083 0.000 5.537 81 T HA -0.108 4.242 4.350 -0.000 0.000 0.206 81 T C 0.414 175.063 174.700 -0.084 0.000 0.986 81 T CA 0.510 62.568 62.100 -0.070 0.000 1.488 81 T CB -0.537 68.303 68.868 -0.046 0.000 0.945 81 T HN 0.331 nan 8.240 nan 0.000 0.268 82 N N 2.921 121.588 118.700 -0.056 0.000 2.739 82 N HA 0.177 4.917 4.740 -0.000 0.000 0.266 82 N C -0.502 174.987 175.510 -0.035 0.000 1.168 82 N CA 0.041 53.066 53.050 -0.042 0.000 1.055 82 N CB -0.441 38.036 38.487 -0.017 0.000 1.393 82 N HN 0.481 nan 8.380 nan 0.000 0.514 83 N N 0.215 118.861 118.700 -0.090 0.000 2.747 83 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 83 N C -1.083 174.404 175.510 -0.038 0.000 1.107 83 N CA 0.856 53.872 53.050 -0.057 0.000 0.707 83 N CB -0.767 37.772 38.487 0.086 0.000 1.054 83 N HN 0.541 nan 8.380 nan 0.000 0.555 84 K N 1.089 121.397 120.400 -0.154 0.000 2.268 84 K HA 0.235 4.555 4.320 -0.000 0.000 0.276 84 K C -0.997 175.533 176.600 -0.118 0.000 1.080 84 K CA -0.330 55.946 56.287 -0.018 0.000 0.910 84 K CB 0.489 32.996 32.500 0.012 0.000 1.163 84 K HN 0.127 nan 8.250 nan 0.000 0.465 85 Y N 1.859 122.220 120.300 0.101 0.000 2.385 85 Y HA 0.186 4.736 4.550 -0.000 0.000 0.341 85 Y C 0.340 176.417 175.900 0.295 0.000 0.965 85 Y CA -0.924 57.260 58.100 0.141 0.000 1.180 85 Y CB 0.772 39.284 38.460 0.087 0.000 1.139 85 Y HN 0.182 nan 8.280 nan 0.000 0.502 86 V N 4.737 124.815 119.914 0.275 0.000 2.716 86 V HA 0.447 4.566 4.120 -0.000 0.000 0.304 86 V C -0.581 175.527 176.094 0.023 0.000 1.053 86 V CA -0.958 61.450 62.300 0.180 0.000 0.984 86 V CB 1.860 33.728 31.823 0.076 0.000 1.021 86 V HN 0.533 nan 8.190 nan 0.000 0.467 87 L N 3.639 124.739 121.223 -0.207 0.000 2.504 87 L HA 0.577 4.917 4.340 -0.000 0.000 0.265 87 L C 0.022 176.712 176.870 -0.301 0.000 0.975 87 L CA 0.056 54.638 54.840 -0.430 0.000 0.864 87 L CB 1.837 43.152 42.059 -1.240 0.000 1.212 87 L HN 0.873 nan 8.230 nan 0.000 0.416 88 T N 2.569 117.050 114.554 -0.121 0.000 2.749 88 T HA 0.513 4.863 4.350 -0.000 0.000 0.287 88 T C 0.124 174.797 174.700 -0.045 0.000 0.970 88 T CA -0.541 61.508 62.100 -0.085 0.000 0.980 88 T CB 0.713 69.560 68.868 -0.035 0.000 0.924 88 T HN 0.491 nan 8.240 nan 0.000 0.456 89 L N 4.721 125.896 121.223 -0.080 0.000 2.401 89 L HA 0.266 4.606 4.340 -0.000 0.000 0.283 89 L C 1.474 178.307 176.870 -0.062 0.000 1.151 89 L CA -0.578 54.229 54.840 -0.056 0.000 0.942 89 L CB -0.462 41.560 42.059 -0.062 0.000 1.283 89 L HN 0.862 nan 8.230 nan 0.000 0.442 90 N N 2.598 121.256 118.700 -0.071 0.000 2.523 90 N HA -0.073 4.667 4.740 -0.000 0.000 0.208 90 N C 0.364 175.832 175.510 -0.070 0.000 1.313 90 N CA -0.085 52.928 53.050 -0.062 0.000 0.853 90 N CB 0.144 38.600 38.487 -0.052 0.000 1.090 90 N HN 0.543 nan 8.380 nan 0.000 0.463 91 K N -0.141 120.217 120.400 -0.070 0.000 2.498 91 K HA 0.002 4.322 4.320 -0.000 0.000 0.229 91 K C -1.467 175.100 176.600 -0.056 0.000 1.647 91 K CA -0.528 55.725 56.287 -0.056 0.000 0.752 91 K CB -1.211 31.233 32.500 -0.093 0.000 1.381 91 K HN 0.125 nan 8.250 nan 0.000 0.415 92 F N 3.311 123.186 119.950 -0.124 0.000 2.408 92 F HA 0.077 4.604 4.527 -0.000 0.000 0.361 92 F C 0.322 176.073 175.800 -0.081 0.000 1.108 92 F CA 1.323 59.257 58.000 -0.109 0.000 0.982 92 F CB 0.048 38.999 39.000 -0.082 0.000 0.980 92 F HN 0.454 nan 8.300 nan 0.000 0.557 93 S N 4.018 119.408 115.700 -0.517 0.000 2.747 93 S HA 0.374 4.844 4.470 -0.000 0.000 0.300 93 S C 0.978 175.207 174.600 -0.618 0.000 1.121 93 S CA -0.718 57.238 58.200 -0.405 0.000 0.995 93 S CB 1.791 64.834 63.200 -0.261 0.000 1.113 93 S HN 0.614 nan 8.310 nan 0.000 0.547 94 K N 0.681 120.875 120.400 -0.344 0.000 2.103 94 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 94 K C 1.597 178.070 176.600 -0.211 0.000 1.048 94 K CA 1.858 57.992 56.287 -0.256 0.000 0.930 94 K CB -0.630 31.806 32.500 -0.106 0.000 0.716 94 K HN 0.699 nan 8.250 nan 0.000 0.444 95 E N 0.102 120.192 120.200 -0.183 0.000 2.331 95 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 95 E C 1.166 177.728 176.600 -0.064 0.000 1.008 95 E CA 1.246 57.594 56.400 -0.087 0.000 0.843 95 E CB -0.106 29.532 29.700 -0.104 0.000 0.761 95 E HN 0.409 nan 8.360 nan 0.000 0.507 96 N N 0.293 118.832 118.700 -0.269 0.000 2.402 96 N HA -0.052 4.688 4.740 -0.000 0.000 0.174 96 N C 0.120 175.652 175.510 0.037 0.000 1.027 96 N CA 0.169 53.089 53.050 -0.217 0.000 0.891 96 N CB 0.016 38.278 38.487 -0.375 0.000 1.016 96 N HN 0.175 nan 8.380 nan 0.000 0.439 97 E N 0.565 120.725 120.200 -0.067 0.000 2.765 97 E HA 0.199 4.548 4.350 -0.000 0.000 0.256 97 E C 0.183 177.065 176.600 0.471 0.000 0.935 97 E CA 0.380 56.962 56.400 0.303 0.000 0.954 97 E CB -0.064 29.746 29.700 0.183 0.000 0.908 97 E HN 0.352 nan 8.360 nan 0.000 0.500 98 G N 3.302 112.399 108.800 0.495 0.000 2.323 98 G HA2 0.105 4.065 3.960 -0.000 0.000 0.291 98 G HA3 0.105 4.065 3.960 -0.000 0.000 0.291 98 G C -1.969 173.021 174.900 0.150 0.000 1.278 98 G CA -0.917 44.414 45.100 0.385 0.000 0.860 98 G HN 0.402 nan 8.290 nan 0.000 0.504 99 Y N 0.507 120.968 120.300 0.269 0.000 2.385 99 Y HA 0.652 5.202 4.550 -0.000 0.000 0.341 99 Y C -0.415 175.741 175.900 0.426 0.000 0.965 99 Y CA -0.466 57.807 58.100 0.289 0.000 1.180 99 Y CB 1.137 39.661 38.460 0.107 0.000 1.139 99 Y HN 0.423 nan 8.280 nan 0.000 0.502 100 Y N 4.243 124.938 120.300 0.659 0.000 2.387 100 Y HA 0.644 5.194 4.550 -0.000 0.000 0.330 100 Y C -0.337 176.066 175.900 0.837 0.000 1.133 100 Y CA -1.154 57.382 58.100 0.727 0.000 1.152 100 Y CB 1.350 40.110 38.460 0.500 0.000 1.215 100 Y HN 0.493 nan 8.280 nan 0.000 0.466 101 F N -0.733 119.579 119.950 0.603 0.000 2.799 101 F HA 0.627 5.154 4.527 -0.000 0.000 0.316 101 F C -1.503 174.262 175.800 -0.058 0.000 1.155 101 F CA -2.235 55.917 58.000 0.253 0.000 0.916 101 F CB 0.004 39.108 39.000 0.174 0.000 1.294 101 F HN 0.587 nan 8.300 nan 0.000 0.447 102 c N 0.376 118.756 118.600 -0.368 0.000 2.454 102 c HA 0.925 5.495 4.570 -0.000 0.000 0.336 102 c C -0.051 173.902 174.090 -0.229 0.000 1.189 102 c CA -0.480 55.454 56.329 -0.659 0.000 1.877 102 c CB 0.864 42.720 42.510 -1.090 0.000 2.348 102 c HN 1.136 nan 8.230 nan 0.000 0.508 103 S N 0.490 116.033 115.700 -0.262 0.000 2.638 103 S HA 0.899 5.368 4.470 -0.000 0.000 0.302 103 S C -1.335 173.111 174.600 -0.255 0.000 1.096 103 S CA -0.447 57.609 58.200 -0.240 0.000 0.953 103 S CB 1.616 64.718 63.200 -0.164 0.000 1.107 103 S HN 1.263 nan 8.310 nan 0.000 0.503 104 V N 3.589 123.354 119.914 -0.247 0.000 2.924 104 V HA 0.455 4.575 4.120 -0.000 0.000 0.300 104 V C -1.296 174.769 176.094 -0.047 0.000 1.227 104 V CA -0.773 61.446 62.300 -0.135 0.000 0.954 104 V CB 2.066 33.813 31.823 -0.126 0.000 1.055 104 V HN 0.867 nan 8.190 nan 0.000 0.429 105 I N 3.072 123.630 120.570 -0.021 0.000 2.566 105 I HA 0.663 4.833 4.170 -0.000 0.000 0.303 105 I C 0.288 176.459 176.117 0.089 0.000 0.983 105 I CA -0.126 61.181 61.300 0.013 0.000 1.235 105 I CB 1.624 39.607 38.000 -0.029 0.000 1.386 105 I HN 0.664 nan 8.210 nan 0.000 0.494 106 S N 4.367 120.158 115.700 0.153 0.000 2.653 106 S HA 0.328 4.798 4.470 -0.000 0.000 0.268 106 S C -0.935 173.737 174.600 0.120 0.000 1.153 106 S CA -0.602 57.685 58.200 0.145 0.000 1.036 106 S CB -0.133 63.174 63.200 0.179 0.000 1.103 106 S HN 0.658 nan 8.310 nan 0.000 0.466 107 N N 3.235 121.967 118.700 0.054 0.000 2.650 107 N HA -0.162 4.578 4.740 -0.000 0.000 0.272 107 N C 0.644 176.168 175.510 0.022 0.000 1.058 107 N CA 1.351 54.421 53.050 0.034 0.000 0.765 107 N CB -1.658 36.852 38.487 0.038 0.000 0.902 107 N HN 0.808 nan 8.380 nan 0.000 0.551 108 S N -3.890 111.810 115.700 -0.000 0.000 2.723 108 S HA -0.235 4.235 4.470 -0.000 0.000 0.261 108 S C 0.397 174.961 174.600 -0.061 0.000 1.294 108 S CA 1.382 59.566 58.200 -0.027 0.000 1.467 108 S CB -0.710 62.476 63.200 -0.024 0.000 1.849 108 S HN 0.445 nan 8.310 nan 0.000 0.672 109 V N 2.507 122.380 119.914 -0.069 0.000 2.539 109 V HA 0.456 4.576 4.120 -0.000 0.000 0.292 109 V C 0.365 176.221 176.094 -0.396 0.000 1.045 109 V CA -0.186 61.974 62.300 -0.232 0.000 0.945 109 V CB 1.584 33.236 31.823 -0.285 0.000 0.993 109 V HN 0.345 nan 8.190 nan 0.000 0.464 110 M N 4.398 123.676 119.600 -0.537 0.000 2.264 110 M HA 0.521 5.001 4.480 -0.000 0.000 0.352 110 M C -1.539 174.183 176.300 -0.965 0.000 1.173 110 M CA -0.203 54.734 55.300 -0.606 0.000 1.075 110 M CB 1.244 33.594 32.600 -0.417 0.000 1.621 110 M HN 0.551 nan 8.290 nan 0.000 0.457 111 Y N 1.980 121.918 120.300 -0.605 0.000 2.425 111 Y HA 0.633 5.183 4.550 -0.000 0.000 0.344 111 Y C -0.966 174.534 175.900 -0.666 0.000 0.969 111 Y CA -0.719 57.100 58.100 -0.469 0.000 1.052 111 Y CB 1.509 39.833 38.460 -0.227 0.000 1.215 111 Y HN 0.463 nan 8.280 nan 0.000 0.451 112 F N 0.303 120.347 119.950 0.157 0.000 2.563 112 F HA 0.611 5.138 4.527 -0.000 0.000 0.316 112 F C 0.380 176.249 175.800 0.115 0.000 1.076 112 F CA -1.142 56.954 58.000 0.160 0.000 0.921 112 F CB 1.875 41.038 39.000 0.272 0.000 1.209 112 F HN 0.457 nan 8.300 nan 0.000 0.462 113 S N 0.132 116.003 115.700 0.286 0.000 2.652 113 S HA 0.527 4.997 4.470 -0.000 0.000 0.267 113 S C -0.136 174.550 174.600 0.144 0.000 1.201 113 S CA -0.742 57.542 58.200 0.139 0.000 0.996 113 S CB 0.717 63.938 63.200 0.035 0.000 1.054 113 S HN 0.661 nan 8.310 nan 0.000 0.561 114 S N 0.372 116.111 115.700 0.065 0.000 2.565 114 S HA 0.440 4.910 4.470 -0.000 0.000 0.274 114 S C 0.334 174.982 174.600 0.081 0.000 1.309 114 S CA -0.600 57.619 58.200 0.032 0.000 1.043 114 S CB 0.572 63.781 63.200 0.015 0.000 0.939 114 S HN 1.481 nan 8.310 nan 0.000 0.504 115 V N 1.467 121.386 119.914 0.009 0.000 2.637 115 V HA 0.462 4.582 4.120 -0.000 0.000 0.296 115 V C 0.222 176.457 176.094 0.236 0.000 1.046 115 V CA -0.710 61.666 62.300 0.127 0.000 1.066 115 V CB 0.922 32.720 31.823 -0.042 0.000 0.968 115 V HN 0.850 nan 8.190 nan 0.000 0.483 116 V N 8.142 128.267 119.914 0.351 0.000 2.318 116 V HA 0.565 4.685 4.120 -0.000 0.000 0.271 116 V C -2.172 174.107 176.094 0.309 0.000 1.030 116 V CA -2.168 60.307 62.300 0.293 0.000 0.844 116 V CB 1.221 33.223 31.823 0.298 0.000 1.015 116 V HN 1.041 nan 8.190 nan 0.000 0.460 117 P HA 0.174 nan 4.420 nan 0.000 0.271 117 P C -0.662 176.680 177.300 0.069 0.000 1.220 117 P CA 0.150 63.275 63.100 0.043 0.000 0.768 117 P CB 1.208 32.905 31.700 -0.004 0.000 0.848 118 V N 5.057 125.042 119.914 0.117 0.000 2.315 118 V HA 0.166 4.286 4.120 -0.000 0.000 0.265 118 V C -0.110 176.100 176.094 0.194 0.000 1.019 118 V CA -0.534 61.846 62.300 0.134 0.000 0.824 118 V CB 0.642 32.632 31.823 0.278 0.000 1.072 118 V HN 0.333 nan 8.190 nan 0.000 0.448 119 L N 3.533 124.785 121.223 0.049 0.000 2.334 119 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 119 L C 1.379 178.294 176.870 0.075 0.000 1.036 119 L CA -0.128 54.787 54.840 0.125 0.000 0.807 119 L CB 1.248 43.331 42.059 0.040 0.000 1.231 119 L HN 0.736 nan 8.230 nan 0.000 0.438 120 Q N 0.459 120.426 119.800 0.278 0.000 2.425 120 Q HA 0.061 4.401 4.340 -0.000 0.000 0.204 120 Q C -0.103 175.954 176.000 0.094 0.000 0.933 120 Q CA 0.189 56.144 55.803 0.252 0.000 0.939 120 Q CB 0.052 29.078 28.738 0.479 0.000 1.044 120 Q HN 0.455 nan 8.270 nan 0.000 0.513 121 K N 1.224 121.669 120.400 0.075 0.000 2.404 121 K HA -0.003 4.317 4.320 -0.000 0.000 0.271 121 K C -0.761 175.849 176.600 0.017 0.000 1.130 121 K CA 0.295 56.608 56.287 0.044 0.000 1.181 121 K CB 0.539 33.061 32.500 0.037 0.000 0.840 121 K HN 0.082 nan 8.250 nan 0.000 0.483 122 V N 1.691 121.617 119.914 0.021 0.000 3.823 122 V HA -0.017 4.103 4.120 -0.000 0.000 0.594 122 V C -0.566 175.537 176.094 0.015 0.000 1.832 122 V CA -0.529 61.776 62.300 0.007 0.000 2.447 122 V CB 1.045 32.867 31.823 -0.002 0.000 1.172 122 V HN 0.633 nan 8.190 nan 0.000 0.640 123 S N 1.022 116.734 115.700 0.020 0.000 2.437 123 S HA 0.707 5.177 4.470 -0.000 0.000 0.305 123 S C 0.751 175.361 174.600 0.017 0.000 1.109 123 S CA 0.569 58.781 58.200 0.020 0.000 1.099 123 S CB 1.629 64.844 63.200 0.026 0.000 1.004 123 S HN 0.912 nan 8.310 nan 0.000 0.475 124 S N 3.448 119.157 115.700 0.014 0.000 1.913 124 S HA 0.490 4.960 4.470 -0.000 0.000 0.231 124 S C 0.498 175.104 174.600 0.011 0.000 0.854 124 S CA 0.838 59.046 58.200 0.012 0.000 1.513 124 S CB -1.131 62.076 63.200 0.011 0.000 1.020 124 S HN 2.330 nan 8.310 nan 0.000 0.455 125 A N 0.000 122.826 122.820 0.010 0.000 2.254 125 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 125 A CA 0.000 52.042 52.037 0.008 0.000 0.836 125 A CB 0.000 19.005 19.000 0.009 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486