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 1vos_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 0.000 0.000 1.155 5 P CA 0.000 63.100 63.100 0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 0.000 0.000 0.726 6 T N -2.330 112.224 114.554 0.000 0.000 2.430 6 T HA 0.297 4.647 4.350 0.000 0.000 0.149 6 T C 0.988 175.688 174.700 0.000 0.000 0.772 6 T CA -0.266 61.834 62.100 0.000 0.000 0.802 6 T CB 0.198 69.066 68.868 0.000 0.000 2.639 6 T HN -0.063 nan 8.240 nan 0.000 0.360 7 I N 1.698 122.268 120.570 0.000 0.000 2.703 7 I HA 0.315 4.485 4.170 0.000 0.000 0.259 7 I C 0.062 176.179 176.117 0.000 0.000 1.151 7 I CA 0.892 62.192 61.300 0.000 0.000 1.470 7 I CB -1.329 36.672 38.000 -0.000 0.000 1.112 7 I HN 0.485 nan 8.210 nan 0.000 0.437 8 N N 0.783 119.483 118.700 0.000 0.000 2.673 8 N HA 0.209 4.949 4.740 0.000 0.000 0.265 8 N C -0.108 175.402 175.510 0.000 0.000 1.709 8 N CA -0.059 52.992 53.050 0.000 0.000 0.792 8 N CB 0.522 39.009 38.487 0.000 0.000 1.286 8 N HN 0.294 nan 8.380 nan 0.000 0.506 9 Q N -1.178 118.622 119.800 0.000 0.000 1.638 9 Q HA 0.161 4.501 4.340 0.000 0.000 0.156 9 Q C 0.010 176.010 176.000 0.000 0.000 0.781 9 Q CA -0.083 55.721 55.803 0.000 0.000 0.770 9 Q CB -0.614 28.125 28.738 0.000 0.000 1.217 9 Q HN 0.165 nan 8.270 nan 0.000 0.362 10 L N 0.479 121.703 121.223 0.000 0.000 2.450 10 L HA -0.069 4.271 4.340 0.000 0.000 0.224 10 L C 1.745 178.615 176.870 0.001 0.000 1.149 10 L CA 0.818 55.658 54.840 0.000 0.000 0.816 10 L CB -0.264 41.795 42.059 0.000 0.000 0.932 10 L HN 0.172 nan 8.230 nan 0.000 0.449 11 V N -1.001 118.914 119.914 0.001 0.000 2.575 11 V HA -0.083 4.037 4.120 0.000 0.000 0.242 11 V C 2.442 178.537 176.094 0.001 0.000 1.045 11 V CA 0.783 63.084 62.300 0.001 0.000 1.065 11 V CB -0.424 31.399 31.823 0.001 0.000 0.717 11 V HN 0.362 nan 8.190 nan 0.000 0.467 12 R N 1.031 121.531 120.500 0.001 0.000 2.133 12 R HA -0.261 4.079 4.340 0.000 0.000 0.245 12 R C 1.816 178.116 176.300 0.001 0.000 1.137 12 R CA 1.895 57.996 56.100 0.001 0.000 0.947 12 R CB -0.333 29.968 30.300 0.001 0.000 0.865 12 R HN 0.329 nan 8.270 nan 0.000 0.437 13 K N -1.247 119.154 120.400 0.001 0.000 2.402 13 K HA 0.204 4.524 4.320 0.000 0.000 0.204 13 K C 0.530 177.131 176.600 0.001 0.000 1.056 13 K CA 0.570 56.858 56.287 0.001 0.000 1.069 13 K CB 1.445 33.945 32.500 0.001 0.000 0.888 13 K HN 0.409 nan 8.250 nan 0.000 0.546 14 G N 1.657 110.457 108.800 0.001 0.000 2.583 14 G HA2 -0.302 3.658 3.960 0.000 0.000 0.292 14 G HA3 -0.302 3.658 3.960 0.000 0.000 0.292 14 G C -0.622 174.279 174.900 0.001 0.000 1.203 14 G CA -0.100 45.001 45.100 0.001 0.000 0.987 14 G HN 0.150 nan 8.290 nan 0.000 0.554 15 R N 0.812 121.312 120.500 0.001 0.000 2.629 15 R HA 0.290 4.630 4.340 0.000 0.000 0.275 15 R C 0.702 177.003 176.300 0.001 0.000 1.719 15 R CA -0.009 56.091 56.100 0.001 0.000 1.472 15 R CB 0.631 30.931 30.300 0.000 0.000 1.237 15 R HN 0.855 nan 8.270 nan 0.000 0.589 16 E N 2.197 122.397 120.200 0.001 0.000 2.505 16 E HA -0.135 4.215 4.350 0.000 0.000 0.208 16 E C -0.593 176.008 176.600 0.001 0.000 1.148 16 E CA 0.443 56.844 56.400 0.002 0.000 0.926 16 E CB 0.009 29.710 29.700 0.002 0.000 0.873 16 E HN 0.260 nan 8.360 nan 0.000 0.595 17 K N 0.328 120.728 120.400 -0.000 0.000 2.412 17 K HA -0.194 4.126 4.320 0.000 0.000 0.245 17 K C 0.039 176.639 176.600 -0.001 0.000 1.044 17 K CA 0.480 56.766 56.287 -0.001 0.000 1.125 17 K CB -0.112 32.388 32.500 -0.001 0.000 0.719 17 K HN 0.010 nan 8.250 nan 0.000 0.454 18 V N 3.992 123.905 119.914 -0.001 0.000 2.902 18 V HA -0.223 3.897 4.120 0.000 0.000 0.297 18 V C 1.563 177.656 176.094 -0.001 0.000 1.230 18 V CA 0.969 63.269 62.300 -0.001 0.000 1.344 18 V CB -0.086 31.736 31.823 -0.002 0.000 0.889 18 V HN 0.731 nan 8.190 nan 0.000 0.515 19 R N 3.308 123.808 120.500 -0.001 0.000 1.866 19 R HA 0.659 4.999 4.340 0.000 0.000 0.115 19 R C -0.601 175.698 176.300 -0.001 0.000 1.738 19 R CA -0.751 55.349 56.100 -0.000 0.000 1.723 19 R CB 0.436 30.737 30.300 0.001 0.000 1.274 19 R HN 0.573 nan 8.270 nan 0.000 0.535 20 K N 0.534 120.934 120.400 -0.000 0.000 2.575 20 K HA 0.259 4.579 4.320 0.000 0.000 0.255 20 K C -1.133 175.468 176.600 0.002 0.000 0.953 20 K CA -0.368 55.918 56.287 -0.001 0.000 0.840 20 K CB 2.683 35.181 32.500 -0.004 0.000 1.303 20 K HN 0.206 nan 8.250 nan 0.000 0.438 21 K N 0.205 120.606 120.400 0.003 0.000 2.727 21 K HA 0.313 4.633 4.320 0.000 0.000 0.299 21 K C 0.380 176.987 176.600 0.011 0.000 0.996 21 K CA -0.562 55.730 56.287 0.008 0.000 1.212 21 K CB 0.531 33.035 32.500 0.008 0.000 1.529 21 K HN 0.318 nan 8.250 nan 0.000 0.646 22 S N 0.526 116.237 115.700 0.018 0.000 2.312 22 S HA 0.148 4.618 4.470 0.000 0.000 0.211 22 S C 0.479 175.092 174.600 0.022 0.000 1.315 22 S CA -0.287 57.929 58.200 0.027 0.000 1.267 22 S CB -0.222 63.009 63.200 0.052 0.000 1.072 22 S HN 0.401 nan 8.310 nan 0.000 0.490 23 K N 0.350 120.737 120.400 -0.022 0.000 2.000 23 K HA -0.096 4.224 4.320 0.000 0.000 0.218 23 K C 0.235 176.805 176.600 -0.051 0.000 1.053 23 K CA 1.415 57.683 56.287 -0.031 0.000 0.946 23 K CB -0.104 32.377 32.500 -0.032 0.000 0.723 23 K HN 0.360 nan 8.250 nan 0.000 0.446 24 V N 3.045 122.920 119.914 -0.065 0.000 2.311 24 V HA 0.160 4.280 4.120 0.000 0.000 0.275 24 V C -2.396 173.632 176.094 -0.109 0.000 1.022 24 V CA -1.525 60.711 62.300 -0.107 0.000 0.830 24 V CB 0.883 32.641 31.823 -0.110 0.000 1.012 24 V HN 0.153 nan 8.190 nan 0.000 0.452 25 P HA 0.261 nan 4.420 nan 0.000 0.268 25 P C 0.446 177.715 177.300 -0.052 0.000 1.282 25 P CA 0.054 63.118 63.100 -0.059 0.000 0.880 25 P CB 0.991 32.699 31.700 0.013 0.000 0.971 26 A N 3.689 126.491 122.820 -0.031 0.000 2.345 26 A HA 0.186 4.506 4.320 0.000 0.000 0.225 26 A C 0.794 178.367 177.584 -0.018 0.000 1.243 26 A CA -0.199 51.825 52.037 -0.021 0.000 0.875 26 A CB -0.607 18.347 19.000 -0.077 0.000 0.929 26 A HN 0.519 nan 8.150 nan 0.000 0.502 27 L N -0.574 120.634 121.223 -0.025 0.000 3.533 27 L HA -0.198 4.142 4.340 0.000 0.000 0.477 27 L C -0.147 176.648 176.870 -0.124 0.000 1.306 27 L CA 1.046 55.794 54.840 -0.153 0.000 0.850 27 L CB -2.226 39.691 42.059 -0.237 0.000 1.654 27 L HN 0.645 nan 8.230 nan 0.000 0.863 28 K N 0.360 120.722 120.400 -0.064 0.000 5.728 28 K HA 0.019 4.339 4.320 0.000 0.000 0.427 28 K C 1.196 177.768 176.600 -0.048 0.000 1.056 28 K CA 0.946 57.210 56.287 -0.038 0.000 1.274 28 K CB -1.688 30.802 32.500 -0.016 0.000 1.831 28 K HN 1.614 nan 8.250 nan 0.000 0.384 29 G N 2.061 110.830 108.800 -0.053 0.000 2.574 29 G HA2 -0.115 3.845 3.960 0.000 0.000 0.282 29 G HA3 -0.115 3.845 3.960 0.000 0.000 0.282 29 G C 0.369 175.213 174.900 -0.094 0.000 1.257 29 G CA 0.668 45.731 45.100 -0.062 0.000 0.956 29 G HN 2.125 nan 8.290 nan 0.000 0.560 30 A N -1.114 121.660 122.820 -0.076 0.000 1.949 30 A HA 0.051 4.371 4.320 0.000 0.000 0.255 30 A C -0.601 176.857 177.584 -0.211 0.000 1.286 30 A CA 1.726 53.716 52.037 -0.078 0.000 0.755 30 A CB -0.952 18.039 19.000 -0.015 0.000 1.161 30 A HN 0.928 nan 8.150 nan 0.000 0.308 31 P HA 0.201 nan 4.420 nan 0.000 0.259 31 P C -0.444 176.353 177.300 -0.839 0.000 1.307 31 P CA 0.935 63.633 63.100 -0.671 0.000 0.768 31 P CB -0.115 31.080 31.700 -0.841 0.000 1.199 32 F N -0.139 119.811 119.950 -0.001 0.000 2.557 32 F HA 0.587 5.114 4.527 0.000 0.000 0.316 32 F C 0.398 176.183 175.800 -0.025 0.000 1.141 32 F CA -1.121 56.874 58.000 -0.008 0.000 0.922 32 F CB 2.052 41.054 39.000 0.003 0.000 1.194 32 F HN -0.387 nan 8.300 nan 0.000 0.443 33 R N 2.711 123.284 120.500 0.123 0.000 2.868 33 R HA 0.296 4.636 4.340 0.000 0.000 0.262 33 R C -1.262 175.037 176.300 -0.002 0.000 1.163 33 R CA -0.824 55.299 56.100 0.039 0.000 1.105 33 R CB 1.485 31.769 30.300 -0.027 0.000 1.270 33 R HN 0.920 nan 8.270 nan 0.000 0.437 34 R N 2.297 122.800 120.500 0.005 0.000 2.491 34 R HA 0.489 4.829 4.340 0.000 0.000 0.283 34 R C -0.028 176.250 176.300 -0.037 0.000 1.072 34 R CA -0.079 56.007 56.100 -0.024 0.000 1.048 34 R CB 1.048 31.353 30.300 0.009 0.000 0.983 34 R HN 0.572 nan 8.270 nan 0.000 0.450 35 G N 1.113 109.879 108.800 -0.056 0.000 3.209 35 G HA2 0.581 4.541 3.960 0.000 0.000 0.236 35 G HA3 0.581 4.541 3.960 0.000 0.000 0.236 35 G C -1.203 173.686 174.900 -0.017 0.000 1.329 35 G CA -0.867 44.203 45.100 -0.048 0.000 1.015 35 G HN 0.428 nan 8.290 nan 0.000 0.571 36 V N -0.961 118.957 119.914 0.007 0.000 2.962 36 V HA 0.425 4.545 4.120 0.000 0.000 0.313 36 V C 0.247 176.409 176.094 0.113 0.000 1.099 36 V CA -0.958 61.381 62.300 0.065 0.000 0.971 36 V CB 1.304 33.159 31.823 0.054 0.000 1.028 36 V HN 1.007 nan 8.190 nan 0.000 0.430 37 C N 2.111 121.503 119.300 0.152 0.000 2.769 37 C HA 0.546 5.006 4.460 0.000 0.000 0.296 37 C C 1.682 176.722 174.990 0.084 0.000 1.538 37 C CA 1.009 60.075 59.018 0.081 0.000 2.178 37 C CB 1.021 28.771 27.740 0.018 0.000 2.077 37 C HN 1.102 nan 8.230 nan 0.000 0.648 38 T N -0.893 113.619 114.554 -0.069 0.000 3.606 38 T HA 0.200 4.550 4.350 0.000 0.000 0.215 38 T C -1.042 173.559 174.700 -0.166 0.000 0.899 38 T CA 0.083 62.110 62.100 -0.122 0.000 1.057 38 T CB 0.084 68.956 68.868 0.008 0.000 1.109 38 T HN 0.511 nan 8.240 nan 0.000 0.341 39 V N 2.882 122.749 119.914 -0.078 0.000 2.532 39 V HA 0.407 4.527 4.120 0.000 0.000 0.294 39 V C -0.143 175.930 176.094 -0.035 0.000 1.036 39 V CA -0.766 61.495 62.300 -0.065 0.000 0.876 39 V CB 1.957 33.757 31.823 -0.039 0.000 1.012 39 V HN 0.342 nan 8.190 nan 0.000 0.432 40 V N 5.004 124.893 119.914 -0.041 0.000 2.743 40 V HA 0.157 4.277 4.120 0.000 0.000 0.356 40 V C 1.261 177.345 176.094 -0.016 0.000 1.594 40 V CA 0.389 62.681 62.300 -0.014 0.000 1.652 40 V CB -1.125 30.667 31.823 -0.053 0.000 1.389 40 V HN 0.788 nan 8.190 nan 0.000 0.514 41 R N 0.788 121.284 120.500 -0.007 0.000 2.615 41 R HA 0.467 4.807 4.340 0.000 0.000 0.178 41 R C -0.196 176.114 176.300 0.016 0.000 0.958 41 R CA 0.089 56.188 56.100 -0.002 0.000 1.275 41 R CB 0.733 31.032 30.300 -0.002 0.000 1.207 41 R HN 0.435 nan 8.270 nan 0.000 0.535 42 T N 0.092 114.657 114.554 0.019 0.000 2.942 42 T HA 0.413 4.763 4.350 0.000 0.000 0.327 42 T C -1.390 173.327 174.700 0.028 0.000 1.360 42 T CA -0.663 61.456 62.100 0.032 0.000 1.055 42 T CB 2.038 70.924 68.868 0.030 0.000 1.261 42 T HN 0.275 nan 8.240 nan 0.000 0.485 43 V N 1.587 121.522 119.914 0.035 0.000 2.962 43 V HA 0.684 4.804 4.120 0.000 0.000 0.313 43 V C 0.307 176.415 176.094 0.024 0.000 1.099 43 V CA -1.218 61.098 62.300 0.026 0.000 0.971 43 V CB 2.208 34.047 31.823 0.027 0.000 1.028 43 V HN 1.095 nan 8.190 nan 0.000 0.430 44 T N 1.501 116.065 114.554 0.016 0.000 2.727 44 T HA 0.394 4.744 4.350 0.000 0.000 0.295 44 T C -2.040 172.665 174.700 0.008 0.000 0.915 44 T CA -1.129 60.978 62.100 0.012 0.000 1.066 44 T CB 0.988 69.861 68.868 0.009 0.000 0.891 44 T HN 0.429 nan 8.240 nan 0.000 0.516 45 P HA 0.085 nan 4.420 nan 0.000 0.286 45 P C 0.879 178.176 177.300 -0.005 0.000 1.394 45 P CA -0.257 62.840 63.100 -0.004 0.000 0.763 45 P CB 0.361 32.056 31.700 -0.009 0.000 1.632 46 K N -0.232 120.162 120.400 -0.009 0.000 2.952 46 K HA 0.038 4.358 4.320 0.000 0.000 0.323 46 K C 1.812 178.410 176.600 -0.004 0.000 1.003 46 K CA 0.139 56.421 56.287 -0.008 0.000 1.156 46 K CB -0.093 32.401 32.500 -0.011 0.000 1.339 46 K HN 0.108 nan 8.250 nan 0.000 0.516 47 K N 0.111 120.508 120.400 -0.004 0.000 2.025 47 K HA -0.030 4.290 4.320 0.000 0.000 0.207 47 K C -0.751 175.848 176.600 -0.002 0.000 1.049 47 K CA 0.942 57.228 56.287 -0.003 0.000 0.933 47 K CB -0.859 31.639 32.500 -0.003 0.000 0.714 47 K HN 0.409 nan 8.250 nan 0.000 0.438 48 P HA -0.004 nan 4.420 nan 0.000 0.232 48 P C -0.508 176.791 177.300 -0.001 0.000 1.170 48 P CA 0.435 63.534 63.100 -0.002 0.000 0.824 48 P CB 0.009 31.707 31.700 -0.003 0.000 0.896 49 N N 1.278 119.976 118.700 -0.003 0.000 2.670 49 N HA 0.030 4.770 4.740 0.000 0.000 0.296 49 N C 0.769 176.280 175.510 0.002 0.000 1.216 49 N CA -0.177 52.872 53.050 -0.002 0.000 1.123 49 N CB -0.090 38.392 38.487 -0.009 0.000 1.459 49 N HN 0.038 nan 8.380 nan 0.000 0.509 50 S N 0.849 116.551 115.700 0.004 0.000 2.650 50 S HA 0.160 4.630 4.470 0.000 0.000 0.219 50 S C 0.868 175.474 174.600 0.011 0.000 0.960 50 S CA -0.480 57.724 58.200 0.007 0.000 0.925 50 S CB 0.018 63.222 63.200 0.006 0.000 0.775 50 S HN 0.564 nan 8.310 nan 0.000 0.525 51 A N 0.869 123.697 122.820 0.013 0.000 2.310 51 A HA 0.569 4.889 4.320 0.000 0.000 0.260 51 A C -0.164 177.436 177.584 0.027 0.000 1.112 51 A CA -0.259 51.790 52.037 0.020 0.000 0.804 51 A CB 0.189 19.202 19.000 0.022 0.000 1.081 51 A HN 0.534 nan 8.150 nan 0.000 0.499 52 L N 0.112 121.357 121.223 0.036 0.000 2.307 52 L HA 0.589 4.929 4.340 0.000 0.000 0.284 52 L C -0.169 176.746 176.870 0.074 0.000 1.023 52 L CA -0.471 54.396 54.840 0.045 0.000 0.810 52 L CB 1.401 43.482 42.059 0.037 0.000 1.231 52 L HN 0.634 nan 8.230 nan 0.000 0.423 53 R N 2.186 122.740 120.500 0.090 0.000 2.468 53 R HA 0.288 4.628 4.340 0.000 0.000 0.302 53 R C -1.140 175.240 176.300 0.134 0.000 1.041 53 R CA -0.885 55.313 56.100 0.162 0.000 0.899 53 R CB 1.036 31.453 30.300 0.194 0.000 1.167 53 R HN 0.285 nan 8.270 nan 0.000 0.483 54 K N 1.758 122.217 120.400 0.098 0.000 2.402 54 K HA 0.316 4.636 4.320 0.000 0.000 0.285 54 K C -0.380 176.230 176.600 0.017 0.000 1.054 54 K CA -0.076 56.249 56.287 0.063 0.000 1.001 54 K CB 0.636 33.201 32.500 0.108 0.000 0.946 54 K HN 0.162 nan 8.250 nan 0.000 0.473 55 V N 0.807 120.744 119.914 0.038 0.000 3.078 55 V HA 0.867 4.987 4.120 0.000 0.000 0.311 55 V C -0.846 175.260 176.094 0.021 0.000 1.138 55 V CA -1.206 61.110 62.300 0.027 0.000 1.007 55 V CB 2.182 34.054 31.823 0.081 0.000 1.045 55 V HN 0.786 nan 8.190 nan 0.000 0.432 56 A N 1.705 124.533 122.820 0.014 0.000 2.486 56 A HA 0.785 5.105 4.320 0.000 0.000 0.300 56 A C -0.735 176.863 177.584 0.023 0.000 1.048 56 A CA -0.788 51.257 52.037 0.013 0.000 0.696 56 A CB 1.731 20.733 19.000 0.004 0.000 1.278 56 A HN 0.599 nan 8.150 nan 0.000 0.405 57 K N 0.182 120.598 120.400 0.027 0.000 2.187 57 K HA 0.509 4.829 4.320 0.000 0.000 0.247 57 K C -0.228 176.394 176.600 0.035 0.000 1.019 57 K CA 0.032 56.343 56.287 0.039 0.000 0.893 57 K CB 0.927 33.453 32.500 0.044 0.000 1.025 57 K HN 0.509 nan 8.250 nan 0.000 0.500 58 V N 0.976 120.907 119.914 0.027 0.000 2.962 58 V HA 0.483 4.603 4.120 0.000 0.000 0.313 58 V C -0.665 175.440 176.094 0.018 0.000 1.099 58 V CA -1.050 61.254 62.300 0.006 0.000 0.971 58 V CB 2.091 33.873 31.823 -0.069 0.000 1.028 58 V HN 0.650 nan 8.190 nan 0.000 0.430 59 R N 2.414 122.924 120.500 0.017 0.000 2.473 59 R HA 0.642 4.982 4.340 0.000 0.000 0.303 59 R C -1.254 175.045 176.300 -0.002 0.000 1.002 59 R CA -0.313 55.797 56.100 0.017 0.000 0.884 59 R CB 0.732 31.040 30.300 0.013 0.000 1.173 59 R HN 0.598 nan 8.270 nan 0.000 0.464 60 L N 1.817 123.045 121.223 0.008 0.000 2.569 60 L HA 0.385 4.725 4.340 0.000 0.000 0.247 60 L C 1.948 178.829 176.870 0.018 0.000 1.135 60 L CA 0.076 54.914 54.840 -0.004 0.000 0.812 60 L CB 0.787 42.830 42.059 -0.027 0.000 1.431 60 L HN 0.916 nan 8.230 nan 0.000 0.499 61 T N -2.758 111.805 114.554 0.015 0.000 2.720 61 T HA -0.169 4.181 4.350 0.000 0.000 0.268 61 T C 1.821 176.549 174.700 0.046 0.000 1.037 61 T CA 1.740 63.854 62.100 0.023 0.000 1.144 61 T CB -0.422 68.459 68.868 0.021 0.000 0.864 61 T HN 0.635 nan 8.240 nan 0.000 0.444 62 S N 1.481 117.231 115.700 0.084 0.000 2.335 62 S HA 0.373 4.843 4.470 0.000 0.000 0.217 62 S C 1.806 176.482 174.600 0.126 0.000 1.032 62 S CA 0.521 58.806 58.200 0.141 0.000 0.985 62 S CB -1.082 62.293 63.200 0.292 0.000 0.896 62 S HN 1.716 nan 8.310 nan 0.000 0.445 63 G N 0.284 109.192 108.800 0.180 0.000 2.756 63 G HA2 -0.038 3.922 3.960 0.000 0.000 0.151 63 G HA3 -0.038 3.922 3.960 0.000 0.000 0.151 63 G C -0.645 174.321 174.900 0.109 0.000 1.071 63 G CA -0.700 44.462 45.100 0.104 0.000 0.881 63 G HN 0.363 nan 8.290 nan 0.000 0.517 64 Y N 0.689 120.978 120.300 -0.018 0.000 2.310 64 Y HA 0.411 4.961 4.550 0.000 0.000 0.326 64 Y C 1.274 177.175 175.900 0.001 0.000 1.151 64 Y CA -0.687 57.410 58.100 -0.004 0.000 1.195 64 Y CB 0.930 39.388 38.460 -0.002 0.000 1.210 64 Y HN 0.312 nan 8.280 nan 0.000 0.483 65 E N 3.334 123.605 120.200 0.119 0.000 1.833 65 E HA 0.214 4.564 4.350 0.000 0.000 0.258 65 E C -0.643 176.038 176.600 0.136 0.000 1.257 65 E CA -0.110 56.345 56.400 0.090 0.000 1.003 65 E CB -0.152 29.580 29.700 0.054 0.000 1.068 65 E HN 0.425 nan 8.360 nan 0.000 0.422 66 V N -0.166 119.815 119.914 0.112 0.000 3.158 66 V HA 0.720 4.840 4.120 0.000 0.000 0.311 66 V C -0.039 176.109 176.094 0.090 0.000 1.181 66 V CA -0.832 61.540 62.300 0.120 0.000 1.054 66 V CB 2.334 34.164 31.823 0.013 0.000 1.085 66 V HN 0.370 nan 8.190 nan 0.000 0.446 67 T N -0.636 114.001 114.554 0.138 0.000 2.816 67 T HA 0.940 5.290 4.350 0.000 0.000 0.299 67 T C -0.604 174.193 174.700 0.162 0.000 1.230 67 T CA -0.235 61.933 62.100 0.112 0.000 1.007 67 T CB 1.705 70.635 68.868 0.104 0.000 1.289 67 T HN 1.894 nan 8.240 nan 0.000 0.508 68 A N 0.909 123.792 122.820 0.105 0.000 2.532 68 A HA 0.605 4.925 4.320 0.000 0.000 0.296 68 A C -1.501 176.120 177.584 0.062 0.000 1.058 68 A CA -0.821 51.288 52.037 0.120 0.000 0.729 68 A CB 0.704 19.759 19.000 0.092 0.000 1.285 68 A HN 0.821 nan 8.150 nan 0.000 0.396 69 Y N 2.288 122.509 120.300 -0.132 0.000 2.683 69 Y HA 0.433 4.983 4.550 0.000 0.000 0.340 69 Y C -0.096 175.760 175.900 -0.074 0.000 1.245 69 Y CA 0.154 58.154 58.100 -0.166 0.000 1.485 69 Y CB 0.288 38.521 38.460 -0.377 0.000 1.328 69 Y HN 0.501 nan 8.280 nan 0.000 0.603 70 I N 8.694 128.729 120.570 -0.892 0.000 2.420 70 I HA 0.278 4.448 4.170 0.000 0.000 0.282 70 I C -2.152 173.329 176.117 -1.060 0.000 1.019 70 I CA -2.129 58.729 61.300 -0.737 0.000 1.130 70 I CB 1.426 39.164 38.000 -0.436 0.000 1.262 70 I HN 0.505 nan 8.210 nan 0.000 0.454 71 P HA 0.297 nan 4.420 nan 0.000 0.275 71 P C 0.131 177.236 177.300 -0.324 0.000 1.270 71 P CA 0.324 63.185 63.100 -0.398 0.000 0.791 71 P CB 0.827 32.470 31.700 -0.095 0.000 1.089 72 G N 0.247 108.954 108.800 -0.155 0.000 2.697 72 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 72 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 72 G C -0.017 174.855 174.900 -0.047 0.000 1.179 72 G CA -0.423 44.602 45.100 -0.124 0.000 0.765 72 G HN 0.534 nan 8.290 nan 0.000 0.649 73 E N 0.395 120.582 120.200 -0.022 0.000 2.437 73 E HA 0.437 4.787 4.350 0.000 0.000 0.195 73 E C 1.029 177.648 176.600 0.031 0.000 1.029 73 E CA 0.260 56.664 56.400 0.007 0.000 0.948 73 E CB 0.827 30.520 29.700 -0.012 0.000 1.082 73 E HN 2.184 nan 8.360 nan 0.000 0.456 74 G N 2.579 111.423 108.800 0.074 0.000 2.927 74 G HA2 -0.013 3.947 3.960 0.000 0.000 0.233 74 G HA3 -0.013 3.947 3.960 0.000 0.000 0.233 74 G C -0.697 174.261 174.900 0.097 0.000 3.757 74 G CA -0.866 44.274 45.100 0.067 0.000 0.546 74 G HN 0.307 nan 8.290 nan 0.000 0.384 75 H N 0.295 119.343 119.070 -0.037 0.000 2.616 75 H HA 0.652 5.208 4.556 0.000 0.000 0.353 75 H C -0.615 174.696 175.328 -0.029 0.000 1.170 75 H CA -1.173 54.855 56.048 -0.034 0.000 1.212 75 H CB 1.728 31.465 29.762 -0.042 0.000 1.653 75 H HN 0.276 nan 8.280 nan 0.000 0.537 76 N N 3.351 121.991 118.700 -0.099 0.000 2.678 76 N HA 0.253 4.993 4.740 0.000 0.000 0.231 76 N C -0.900 174.546 175.510 -0.107 0.000 1.038 76 N CA -0.399 52.565 53.050 -0.143 0.000 0.932 76 N CB 1.231 39.685 38.487 -0.055 0.000 1.176 76 N HN 0.476 nan 8.380 nan 0.000 0.511 77 L N 1.276 122.375 121.223 -0.205 0.000 2.381 77 L HA 0.322 4.662 4.340 0.000 0.000 0.268 77 L C 0.510 177.331 176.870 -0.082 0.000 0.997 77 L CA -0.808 53.991 54.840 -0.068 0.000 0.818 77 L CB 2.457 44.550 42.059 0.057 0.000 1.310 77 L HN 0.531 nan 8.230 nan 0.000 0.416 78 Q N 1.073 120.848 119.800 -0.042 0.000 2.173 78 Q HA 0.211 4.551 4.340 0.000 0.000 0.186 78 Q C 0.484 176.428 176.000 -0.093 0.000 1.018 78 Q CA -0.549 55.220 55.803 -0.057 0.000 1.064 78 Q CB 0.878 29.599 28.738 -0.028 0.000 1.130 78 Q HN 0.637 nan 8.270 nan 0.000 0.553 79 E N -0.563 119.547 120.200 -0.150 0.000 2.160 79 E HA -0.163 4.187 4.350 0.000 0.000 0.195 79 E C -0.370 175.874 176.600 -0.593 0.000 0.991 79 E CA 0.897 57.083 56.400 -0.356 0.000 0.810 79 E CB 0.297 29.762 29.700 -0.392 0.000 0.742 79 E HN 0.412 nan 8.360 nan 0.000 0.466 80 H N -1.095 117.979 119.070 0.006 0.000 2.966 80 H HA 0.312 4.868 4.556 0.000 0.000 0.347 80 H C -0.695 174.641 175.328 0.014 0.000 1.048 80 H CA -0.160 55.893 56.048 0.008 0.000 1.295 80 H CB 1.684 31.451 29.762 0.007 0.000 1.744 80 H HN 0.123 nan 8.280 nan 0.000 0.513 81 S N 1.272 117.055 115.700 0.139 0.000 2.755 81 S HA 0.708 5.178 4.470 0.000 0.000 0.286 81 S C -1.263 173.377 174.600 0.067 0.000 1.207 81 S CA -0.713 57.541 58.200 0.091 0.000 0.892 81 S CB 1.758 65.002 63.200 0.073 0.000 1.240 81 S HN 0.219 nan 8.310 nan 0.000 0.525 82 V N 0.093 120.046 119.914 0.065 0.000 3.007 82 V HA 1.014 5.134 4.120 0.000 0.000 0.311 82 V C -0.750 175.340 176.094 -0.007 0.000 1.120 82 V CA -0.432 61.889 62.300 0.034 0.000 0.980 82 V CB 1.478 33.367 31.823 0.109 0.000 1.033 82 V HN 1.165 nan 8.190 nan 0.000 0.429 83 V N 2.996 122.744 119.914 -0.276 0.000 3.279 83 V HA 0.454 4.574 4.120 0.000 0.000 0.281 83 V C -1.596 173.927 176.094 -0.951 0.000 1.601 83 V CA -0.742 61.253 62.300 -0.508 0.000 1.044 83 V CB 2.262 33.988 31.823 -0.161 0.000 1.205 83 V HN 0.878 nan 8.190 nan 0.000 0.464 84 L N 4.637 125.329 121.223 -0.884 0.000 2.774 84 L HA 0.325 4.665 4.340 0.000 0.000 0.279 84 L C 0.038 176.780 176.870 -0.213 0.000 1.137 84 L CA 1.124 55.674 54.840 -0.484 0.000 1.021 84 L CB -0.776 41.269 42.059 -0.023 0.000 1.366 84 L HN 0.433 nan 8.230 nan 0.000 0.471 85 I N 5.141 125.603 120.570 -0.180 0.000 2.886 85 I HA 0.305 4.475 4.170 0.000 0.000 0.299 85 I C 1.199 177.353 176.117 0.061 0.000 1.044 85 I CA -0.213 61.060 61.300 -0.045 0.000 1.310 85 I CB 0.706 38.680 38.000 -0.044 0.000 1.441 85 I HN 0.708 nan 8.210 nan 0.000 0.578 86 R N 1.861 122.427 120.500 0.111 0.000 2.676 86 R HA 0.391 4.731 4.340 0.000 0.000 0.241 86 R C 0.777 177.165 176.300 0.148 0.000 0.964 86 R CA 0.307 56.493 56.100 0.143 0.000 1.054 86 R CB 0.120 30.495 30.300 0.125 0.000 1.603 86 R HN 0.856 nan 8.270 nan 0.000 0.577 87 G N 0.760 109.693 108.800 0.222 0.000 2.552 87 G HA2 0.129 4.089 3.960 0.000 0.000 0.265 87 G HA3 0.129 4.089 3.960 0.000 0.000 0.265 87 G C 0.461 175.448 174.900 0.145 0.000 1.234 87 G CA 0.071 45.349 45.100 0.296 0.000 0.944 87 G HN 1.343 nan 8.290 nan 0.000 0.568 88 G N -1.699 107.098 108.800 -0.005 0.000 2.781 88 G HA2 0.349 4.309 3.960 0.000 0.000 0.683 88 G HA3 0.349 4.309 3.960 0.000 0.000 0.683 88 G C -0.430 174.399 174.900 -0.118 0.000 1.390 88 G CA 0.776 45.782 45.100 -0.157 0.000 0.850 88 G HN 1.384 nan 8.290 nan 0.000 0.557 89 R N -1.124 119.288 120.500 -0.147 0.000 2.795 89 R HA 0.793 5.133 4.340 0.000 0.000 0.275 89 R C -1.087 175.266 176.300 0.088 0.000 0.981 89 R CA -0.725 55.403 56.100 0.047 0.000 0.917 89 R CB 2.148 32.411 30.300 -0.062 0.000 1.202 89 R HN 0.858 nan 8.270 nan 0.000 0.469 90 V N 2.751 122.796 119.914 0.219 0.000 2.841 90 V HA 0.181 4.301 4.120 0.000 0.000 0.310 90 V C 0.565 176.673 176.094 0.023 0.000 1.090 90 V CA -0.633 61.733 62.300 0.110 0.000 0.930 90 V CB 2.255 34.198 31.823 0.200 0.000 1.014 90 V HN 0.669 nan 8.190 nan 0.000 0.425 91 K N 2.236 122.633 120.400 -0.006 0.000 2.515 91 K HA -0.081 4.239 4.320 0.000 0.000 0.196 91 K C 1.599 178.184 176.600 -0.025 0.000 1.038 91 K CA 1.184 57.461 56.287 -0.017 0.000 0.967 91 K CB -0.220 32.269 32.500 -0.018 0.000 0.780 91 K HN 0.755 nan 8.250 nan 0.000 0.483 92 D N 0.089 120.465 120.400 -0.041 0.000 2.157 92 D HA -0.197 4.443 4.640 0.000 0.000 0.191 92 D C -0.188 176.092 176.300 -0.032 0.000 1.004 92 D CA 1.180 55.150 54.000 -0.050 0.000 0.854 92 D CB 0.262 41.007 40.800 -0.092 0.000 0.936 92 D HN 0.195 nan 8.370 nan 0.000 0.446 93 L N -0.355 120.851 121.223 -0.029 0.000 2.513 93 L HA 0.327 4.667 4.340 0.000 0.000 0.261 93 L C -2.397 174.469 176.870 -0.008 0.000 0.945 93 L CA -1.809 53.023 54.840 -0.014 0.000 0.848 93 L CB 2.607 44.662 42.059 -0.007 0.000 1.334 93 L HN -0.220 nan 8.230 nan 0.000 0.407 94 P HA 0.269 nan 4.420 nan 0.000 0.272 94 P C 0.682 177.989 177.300 0.011 0.000 1.254 94 P CA 0.724 63.825 63.100 0.002 0.000 0.795 94 P CB 0.743 32.445 31.700 0.003 0.000 1.022 95 G N -1.452 107.359 108.800 0.017 0.000 4.655 95 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 95 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 95 G C 0.074 175.004 174.900 0.050 0.000 1.403 95 G CA 0.292 45.412 45.100 0.034 0.000 0.931 95 G HN 0.606 nan 8.290 nan 0.000 0.654 96 V N 1.474 121.416 119.914 0.047 0.000 2.763 96 V HA 0.483 4.603 4.120 0.000 0.000 0.306 96 V C 1.336 177.449 176.094 0.032 0.000 1.059 96 V CA 1.611 63.953 62.300 0.070 0.000 1.138 96 V CB 1.293 33.143 31.823 0.046 0.000 0.940 96 V HN 0.603 nan 8.190 nan 0.000 0.489 97 R N 1.690 122.215 120.500 0.042 0.000 2.527 97 R HA 0.340 4.680 4.340 0.000 0.000 0.402 97 R C -1.191 174.851 176.300 -0.429 0.000 0.933 97 R CA -0.127 55.844 56.100 -0.214 0.000 1.171 97 R CB 0.630 30.694 30.300 -0.392 0.000 1.612 97 R HN 0.726 nan 8.270 nan 0.000 0.546 98 Y N -1.471 118.894 120.300 0.108 0.000 2.638 98 Y HA 0.522 5.072 4.550 0.000 0.000 0.339 98 Y C 0.064 176.098 175.900 0.223 0.000 1.084 98 Y CA -1.253 56.965 58.100 0.195 0.000 1.068 98 Y CB 1.316 39.831 38.460 0.090 0.000 1.294 98 Y HN -0.090 nan 8.280 nan 0.000 0.480 99 H N -0.131 119.084 119.070 0.242 0.000 2.907 99 H HA 0.819 5.375 4.556 0.000 0.000 0.361 99 H C -1.012 174.403 175.328 0.144 0.000 1.194 99 H CA -0.979 55.203 56.048 0.223 0.000 1.152 99 H CB 1.725 31.613 29.762 0.211 0.000 1.867 99 H HN 0.504 nan 8.280 nan 0.000 0.561 100 I N -0.333 120.365 120.570 0.214 0.000 3.264 100 I HA 0.517 4.687 4.170 0.000 0.000 0.315 100 I C -1.002 175.150 176.117 0.058 0.000 1.154 100 I CA -1.237 60.109 61.300 0.076 0.000 0.962 100 I CB 2.633 40.616 38.000 -0.028 0.000 1.265 100 I HN 0.128 nan 8.210 nan 0.000 0.463 101 V N 2.463 122.387 119.914 0.017 0.000 2.462 101 V HA 0.386 4.506 4.120 0.000 0.000 0.288 101 V C -0.019 176.079 176.094 0.007 0.000 1.020 101 V CA -0.746 61.575 62.300 0.036 0.000 0.857 101 V CB 1.431 33.298 31.823 0.073 0.000 1.013 101 V HN 0.643 nan 8.190 nan 0.000 0.431 102 R N 2.157 122.649 120.500 -0.013 0.000 2.873 102 R HA 0.497 4.837 4.340 0.000 0.000 0.267 102 R C 1.045 177.383 176.300 0.064 0.000 1.009 102 R CA 0.940 57.036 56.100 -0.007 0.000 1.152 102 R CB 0.266 30.540 30.300 -0.043 0.000 1.047 102 R HN 1.006 nan 8.270 nan 0.000 0.470 103 G N -0.623 108.234 108.800 0.094 0.000 2.520 103 G HA2 0.048 4.008 3.960 0.000 0.000 0.067 103 G HA3 0.048 4.008 3.960 0.000 0.000 0.067 103 G C -0.332 174.664 174.900 0.160 0.000 0.977 103 G CA -0.258 44.922 45.100 0.134 0.000 1.152 103 G HN 0.383 nan 8.290 nan 0.000 0.479 104 V N 0.011 120.060 119.914 0.225 0.000 5.419 104 V HA 0.567 4.687 4.120 0.000 0.000 0.270 104 V C 1.178 177.441 176.094 0.282 0.000 1.335 104 V CA 0.882 63.257 62.300 0.125 0.000 0.646 104 V CB -1.150 30.598 31.823 -0.125 0.000 1.265 104 V HN 1.184 nan 8.190 nan 0.000 0.359 105 Y N -1.091 119.216 120.300 0.010 0.000 2.658 105 Y HA -0.267 4.283 4.550 0.000 0.000 0.455 105 Y C 0.862 176.771 175.900 0.016 0.000 1.562 105 Y CA 0.810 58.918 58.100 0.012 0.000 1.748 105 Y CB -1.270 37.198 38.460 0.014 0.000 1.846 105 Y HN 0.634 nan 8.280 nan 0.000 0.407 106 D N 1.258 121.787 120.400 0.215 0.000 2.538 106 D HA 0.522 5.162 4.640 0.000 0.000 0.234 106 D C -0.418 175.945 176.300 0.106 0.000 1.191 106 D CA 0.989 55.061 54.000 0.121 0.000 0.828 106 D CB -0.690 40.168 40.800 0.097 0.000 0.981 106 D HN 0.763 nan 8.370 nan 0.000 0.490 107 A N -0.426 122.466 122.820 0.120 0.000 2.469 107 A HA 0.779 5.099 4.320 0.000 0.000 0.299 107 A C -0.428 177.215 177.584 0.098 0.000 1.098 107 A CA -0.560 51.535 52.037 0.097 0.000 0.737 107 A CB 1.289 20.332 19.000 0.071 0.000 1.312 107 A HN 0.172 nan 8.150 nan 0.000 0.414 108 A N 0.413 123.301 122.820 0.113 0.000 2.524 108 A HA 0.517 4.837 4.320 0.000 0.000 0.250 108 A C 0.765 178.393 177.584 0.073 0.000 1.078 108 A CA 0.626 52.727 52.037 0.107 0.000 0.761 108 A CB -0.488 18.615 19.000 0.171 0.000 1.012 108 A HN 1.806 nan 8.150 nan 0.000 0.500 109 G N 0.783 109.619 108.800 0.061 0.000 2.462 109 G HA2 0.494 4.454 3.960 0.000 0.000 0.319 109 G HA3 0.494 4.454 3.960 0.000 0.000 0.319 109 G C -0.150 174.765 174.900 0.026 0.000 1.171 109 G CA -0.643 44.486 45.100 0.048 0.000 0.920 109 G HN 0.822 nan 8.290 nan 0.000 0.499 110 V N 0.715 120.639 119.914 0.015 0.000 2.694 110 V HA 0.119 4.239 4.120 0.000 0.000 0.306 110 V C 0.459 176.547 176.094 -0.010 0.000 1.054 110 V CA 0.553 62.842 62.300 -0.019 0.000 1.161 110 V CB 0.321 32.128 31.823 -0.027 0.000 0.916 110 V HN 0.672 nan 8.190 nan 0.000 0.490 111 K N 2.139 122.520 120.400 -0.032 0.000 2.443 111 K HA 0.457 4.777 4.320 0.000 0.000 0.251 111 K C -1.042 175.534 176.600 -0.039 0.000 0.972 111 K CA -1.057 55.219 56.287 -0.019 0.000 0.833 111 K CB 1.549 34.047 32.500 -0.003 0.000 1.317 111 K HN 0.612 nan 8.250 nan 0.000 0.441 112 D N 1.977 122.363 120.400 -0.023 0.000 3.620 112 D HA -0.156 4.484 4.640 0.000 0.000 0.237 112 D C -1.002 175.269 176.300 -0.048 0.000 1.111 112 D CA 1.063 55.048 54.000 -0.025 0.000 1.070 112 D CB -0.121 40.665 40.800 -0.023 0.000 0.891 112 D HN 0.332 nan 8.370 nan 0.000 0.412 113 R N 0.935 121.419 120.500 -0.027 0.000 2.739 113 R HA 0.479 4.819 4.340 0.000 0.000 0.271 113 R C 0.051 176.371 176.300 0.033 0.000 1.010 113 R CA -0.711 55.374 56.100 -0.025 0.000 0.897 113 R CB 1.383 31.646 30.300 -0.062 0.000 1.236 113 R HN 0.001 nan 8.270 nan 0.000 0.466 114 K N 0.732 121.166 120.400 0.056 0.000 3.054 114 K HA 0.360 4.680 4.320 0.000 0.000 0.203 114 K C -0.046 176.600 176.600 0.077 0.000 1.126 114 K CA -0.088 56.234 56.287 0.059 0.000 1.023 114 K CB 1.218 33.739 32.500 0.036 0.000 0.722 114 K HN 0.367 nan 8.250 nan 0.000 0.441 115 K N -0.739 119.735 120.400 0.123 0.000 2.974 115 K HA 0.323 4.643 4.320 0.000 0.000 0.295 115 K C -0.303 176.358 176.600 0.102 0.000 1.620 115 K CA -0.608 55.745 56.287 0.109 0.000 1.124 115 K CB 0.269 32.840 32.500 0.117 0.000 3.020 115 K HN -0.083 nan 8.250 nan 0.000 0.895 116 S N 1.659 117.417 115.700 0.097 0.000 2.566 116 S HA 0.068 4.538 4.470 0.000 0.000 0.280 116 S C 0.435 174.981 174.600 -0.090 0.000 1.343 116 S CA 0.475 58.615 58.200 -0.100 0.000 1.036 116 S CB 0.322 63.290 63.200 -0.386 0.000 0.866 116 S HN 0.299 nan 8.310 nan 0.000 0.526 117 R N 0.181 120.604 120.500 -0.129 0.000 2.518 117 R HA 0.156 4.496 4.340 0.000 0.000 0.419 117 R C 1.313 177.570 176.300 -0.072 0.000 0.902 117 R CA 0.024 56.096 56.100 -0.047 0.000 1.146 117 R CB 0.110 30.418 30.300 0.012 0.000 1.652 117 R HN 0.574 nan 8.270 nan 0.000 0.555 118 S N 0.659 116.273 115.700 -0.144 0.000 2.387 118 S HA 0.102 4.572 4.470 0.000 0.000 0.221 118 S C 0.935 175.487 174.600 -0.080 0.000 1.041 118 S CA 0.912 59.055 58.200 -0.094 0.000 0.959 118 S CB 0.436 63.575 63.200 -0.101 0.000 0.843 118 S HN 0.157 nan 8.310 nan 0.000 0.488 119 K N -1.091 119.212 120.400 -0.161 0.000 2.385 119 K HA 0.428 4.748 4.320 0.000 0.000 0.274 119 K C 0.300 176.922 176.600 0.036 0.000 0.981 119 K CA -0.277 55.971 56.287 -0.066 0.000 1.400 119 K CB -0.285 32.160 32.500 -0.091 0.000 2.019 119 K HN 0.293 nan 8.250 nan 0.000 0.855 120 Y N -0.635 119.682 120.300 0.029 0.000 2.819 120 Y HA -0.411 4.139 4.550 0.000 0.000 0.471 120 Y C 0.972 176.887 175.900 0.025 0.000 1.148 120 Y CA 0.759 58.873 58.100 0.023 0.000 2.713 120 Y CB -1.273 37.200 38.460 0.022 0.000 1.168 120 Y HN 0.758 nan 8.280 nan 0.000 0.618 121 G N 0.398 109.342 108.800 0.241 0.000 3.669 121 G HA2 0.345 4.305 3.960 0.000 0.000 0.230 121 G HA3 0.345 4.305 3.960 0.000 0.000 0.230 121 G C -0.660 174.301 174.900 0.102 0.000 2.671 121 G CA 0.139 45.319 45.100 0.134 0.000 0.975 121 G HN 0.837 nan 8.290 nan 0.000 0.448 122 T N -2.748 111.868 114.554 0.104 0.000 2.724 122 T HA 0.810 5.160 4.350 0.000 0.000 0.274 122 T C 0.631 175.361 174.700 0.051 0.000 0.984 122 T CA -0.315 61.829 62.100 0.074 0.000 1.024 122 T CB 2.737 71.657 68.868 0.087 0.000 1.320 122 T HN 0.091 nan 8.240 nan 0.000 0.555 123 K N -0.683 119.740 120.400 0.038 0.000 2.868 123 K HA 0.398 4.718 4.320 0.000 0.000 0.217 123 K C -0.507 176.106 176.600 0.022 0.000 1.712 123 K CA -0.341 55.960 56.287 0.025 0.000 1.134 123 K CB 0.379 32.889 32.500 0.017 0.000 2.040 123 K HN 0.367 nan 8.250 nan 0.000 0.487 124 K N 2.117 122.529 120.400 0.021 0.000 2.464 124 K HA 0.323 4.643 4.320 0.000 0.000 0.253 124 K C -2.761 173.851 176.600 0.020 0.000 0.933 124 K CA -2.125 54.173 56.287 0.018 0.000 0.801 124 K CB 1.402 33.909 32.500 0.012 0.000 1.271 124 K HN -0.029 nan 8.250 nan 0.000 0.430 125 P HA 0.184 nan 4.420 nan 0.000 0.274 125 P C -1.250 176.058 177.300 0.014 0.000 1.231 125 P CA -0.383 62.729 63.100 0.019 0.000 0.790 125 P CB 0.497 32.209 31.700 0.020 0.000 0.951 126 K N 0.796 121.203 120.400 0.013 0.000 2.222 126 K HA 0.170 4.490 4.320 0.000 0.000 0.243 126 K C 0.187 176.792 176.600 0.009 0.000 1.160 126 K CA -0.392 55.901 56.287 0.010 0.000 1.090 126 K CB -0.185 32.321 32.500 0.009 0.000 1.694 126 K HN 0.470 nan 8.250 nan 0.000 0.361 127 E N 1.425 121.630 120.200 0.008 0.000 2.723 127 E HA 0.265 4.615 4.350 0.000 0.000 0.219 127 E C -0.411 176.193 176.600 0.006 0.000 1.060 127 E CA -0.732 55.673 56.400 0.007 0.000 1.291 127 E CB 0.724 30.428 29.700 0.008 0.000 1.265 127 E HN 0.500 nan 8.360 nan 0.000 0.438 128 A N 0.000 122.823 122.820 0.005 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.039 52.037 0.004 0.000 0.836 128 A CB 0.000 19.002 19.000 0.004 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486