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 2bq5_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLAMKL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 S N 0.572 116.299 115.700 0.044 0.000 4.680 2 S HA -0.057 4.413 4.470 -0.000 0.000 0.050 2 S C 0.204 174.844 174.600 0.066 0.000 0.877 2 S CA 0.776 59.002 58.200 0.043 0.000 0.891 2 S CB -2.144 61.074 63.200 0.029 0.000 0.342 2 S HN 1.057 nan 8.310 nan 0.000 0.806 3 N N 0.407 119.163 118.700 0.095 0.000 2.494 3 N HA -0.016 4.724 4.740 -0.000 0.000 0.182 3 N C 0.604 176.285 175.510 0.286 0.000 1.076 3 N CA -0.024 53.114 53.050 0.146 0.000 0.908 3 N CB -0.117 38.445 38.487 0.125 0.000 0.967 3 N HN 0.475 nan 8.380 nan 0.000 0.449 4 F N 4.150 124.120 119.950 0.033 0.000 2.659 4 F HA 0.098 4.625 4.527 -0.000 0.000 0.356 4 F C 0.491 176.335 175.800 0.075 0.000 1.273 4 F CA -0.595 57.412 58.000 0.011 0.000 1.243 4 F CB -1.260 37.549 39.000 -0.318 0.000 1.683 4 F HN 0.003 nan 8.300 nan 0.000 0.679 5 T N 0.802 115.575 114.554 0.364 0.000 2.907 5 T HA 0.347 4.697 4.350 -0.000 0.000 0.290 5 T C -0.392 174.595 174.700 0.478 0.000 1.066 5 T CA -0.999 61.228 62.100 0.212 0.000 1.012 5 T CB 1.801 70.760 68.868 0.152 0.000 1.184 5 T HN 0.459 nan 8.240 nan 0.000 0.522 6 Q N 0.499 120.468 119.800 0.282 0.000 2.421 6 Q HA 0.502 4.842 4.340 -0.000 0.000 0.255 6 Q C -1.156 175.050 176.000 0.344 0.000 1.013 6 Q CA -0.497 55.487 55.803 0.301 0.000 0.895 6 Q CB 0.249 29.050 28.738 0.105 0.000 1.271 6 Q HN 0.695 nan 8.270 nan 0.000 0.460 7 F N -0.877 119.082 119.950 0.014 0.000 2.779 7 F HA 0.545 5.072 4.527 -0.000 0.000 0.316 7 F C -1.926 173.822 175.800 -0.087 0.000 1.164 7 F CA -1.311 56.656 58.000 -0.055 0.000 0.924 7 F CB 0.607 39.544 39.000 -0.106 0.000 1.348 7 F HN 0.165 nan 8.300 nan 0.000 0.467 8 V N 2.841 122.738 119.914 -0.027 0.000 2.406 8 V HA 0.221 4.341 4.120 -0.000 0.000 0.272 8 V C 0.463 176.463 176.094 -0.157 0.000 1.043 8 V CA -0.180 62.026 62.300 -0.156 0.000 0.915 8 V CB 0.867 32.658 31.823 -0.054 0.000 0.988 8 V HN 0.888 nan 8.190 nan 0.000 0.466 9 L N 6.342 127.354 121.223 -0.351 0.000 2.145 9 L HA 0.286 4.626 4.340 -0.000 0.000 0.201 9 L C 0.652 177.427 176.870 -0.159 0.000 1.075 9 L CA 1.636 56.328 54.840 -0.246 0.000 0.773 9 L CB 0.551 42.383 42.059 -0.378 0.000 0.936 9 L HN 0.449 nan 8.230 nan 0.000 0.451 10 V N 0.924 120.700 119.914 -0.230 0.000 2.378 10 V HA 0.323 4.443 4.120 -0.000 0.000 0.288 10 V C -1.222 174.801 176.094 -0.118 0.000 1.016 10 V CA -0.798 61.409 62.300 -0.156 0.000 0.840 10 V CB 1.229 32.932 31.823 -0.199 0.000 0.994 10 V HN 0.213 nan 8.190 nan 0.000 0.431 11 D N 3.726 124.086 120.400 -0.066 0.000 2.349 11 D HA 0.331 4.971 4.640 -0.000 0.000 0.232 11 D C 0.097 176.376 176.300 -0.034 0.000 1.071 11 D CA -0.289 53.682 54.000 -0.049 0.000 0.832 11 D CB 0.973 41.755 40.800 -0.030 0.000 1.086 11 D HN 0.407 nan 8.370 nan 0.000 0.504 12 N N 3.186 121.866 118.700 -0.033 0.000 2.535 12 N HA 0.248 4.988 4.740 -0.000 0.000 0.294 12 N C 0.765 176.264 175.510 -0.017 0.000 1.408 12 N CA 0.135 53.173 53.050 -0.021 0.000 0.927 12 N CB 1.194 39.669 38.487 -0.019 0.000 1.276 12 N HN 0.755 nan 8.380 nan 0.000 0.505 13 G N 0.078 108.868 108.800 -0.017 0.000 2.168 13 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.263 13 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.263 13 G C 0.923 175.814 174.900 -0.015 0.000 0.977 13 G CA 0.650 45.742 45.100 -0.013 0.000 0.659 13 G HN 0.804 nan 8.290 nan 0.000 0.533 14 G N -2.571 106.217 108.800 -0.020 0.000 2.436 14 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.204 14 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.204 14 G C 0.304 175.191 174.900 -0.021 0.000 1.026 14 G CA 0.455 45.543 45.100 -0.020 0.000 0.658 14 G HN 1.536 nan 8.290 nan 0.000 0.499 15 T N 1.624 116.168 114.554 -0.017 0.000 2.891 15 T HA 0.547 4.897 4.350 -0.000 0.000 0.315 15 T C 1.096 175.787 174.700 -0.016 0.000 1.054 15 T CA 1.089 63.181 62.100 -0.014 0.000 0.958 15 T CB 0.575 69.438 68.868 -0.009 0.000 1.008 15 T HN 1.940 nan 8.240 nan 0.000 0.521 16 G N 3.202 111.989 108.800 -0.021 0.000 2.175 16 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.182 16 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.182 16 G C -0.249 174.626 174.900 -0.041 0.000 1.003 16 G CA -0.840 44.248 45.100 -0.021 0.000 0.666 16 G HN 0.592 nan 8.290 nan 0.000 0.506 17 D N 0.243 120.611 120.400 -0.053 0.000 2.423 17 D HA 0.385 5.025 4.640 -0.000 0.000 0.238 17 D C 0.598 176.822 176.300 -0.127 0.000 1.142 17 D CA 0.341 54.291 54.000 -0.085 0.000 0.884 17 D CB 1.661 42.416 40.800 -0.075 0.000 1.199 17 D HN 0.163 nan 8.370 nan 0.000 0.438 18 V N 2.646 122.436 119.914 -0.207 0.000 2.328 18 V HA 0.241 4.361 4.120 -0.000 0.000 0.278 18 V C 0.480 176.376 176.094 -0.329 0.000 1.021 18 V CA -0.443 61.664 62.300 -0.323 0.000 0.838 18 V CB 1.464 32.906 31.823 -0.635 0.000 0.999 18 V HN 0.450 nan 8.190 nan 0.000 0.447 19 T N 4.585 118.988 114.554 -0.251 0.000 2.829 19 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 19 T C -0.465 174.079 174.700 -0.260 0.000 0.990 19 T CA -0.247 61.700 62.100 -0.255 0.000 1.028 19 T CB 1.868 70.644 68.868 -0.154 0.000 0.951 19 T HN 0.354 nan 8.240 nan 0.000 0.460 20 V N 2.492 122.178 119.914 -0.380 0.000 2.555 20 V HA 0.850 4.970 4.120 -0.000 0.000 0.302 20 V C -0.345 175.703 176.094 -0.076 0.000 1.038 20 V CA -0.449 61.696 62.300 -0.259 0.000 0.887 20 V CB 1.518 33.090 31.823 -0.418 0.000 0.991 20 V HN 1.093 nan 8.190 nan 0.000 0.434 21 A N 6.974 129.868 122.820 0.123 0.000 2.430 21 A HA 0.962 5.282 4.320 -0.000 0.000 0.300 21 A C -2.960 174.718 177.584 0.155 0.000 1.124 21 A CA -2.095 50.056 52.037 0.190 0.000 0.766 21 A CB 1.923 20.946 19.000 0.038 0.000 1.328 21 A HN 0.628 nan 8.150 nan 0.000 0.424 22 P HA 0.040 nan 4.420 nan 0.000 0.260 22 P C 0.528 177.699 177.300 -0.215 0.000 1.185 22 P CA 0.856 63.598 63.100 -0.596 0.000 0.763 22 P CB 0.785 31.736 31.700 -1.248 0.000 0.776 23 S N 1.553 117.233 115.700 -0.033 0.000 2.589 23 S HA 0.186 4.656 4.470 -0.000 0.000 0.235 23 S C 0.397 175.046 174.600 0.083 0.000 1.051 23 S CA -0.184 58.038 58.200 0.037 0.000 0.978 23 S CB 0.087 63.337 63.200 0.084 0.000 0.929 23 S HN 0.506 nan 8.310 nan 0.000 0.523 24 N N -0.690 118.108 118.700 0.164 0.000 3.049 24 N HA 0.234 4.974 4.740 -0.000 0.000 0.244 24 N C -2.213 173.482 175.510 0.308 0.000 1.203 24 N CA -0.307 52.854 53.050 0.186 0.000 0.945 24 N CB 1.189 39.746 38.487 0.115 0.000 1.616 24 N HN 0.096 nan 8.380 nan 0.000 0.505 25 F N 1.643 121.622 119.950 0.050 0.000 2.811 25 F HA 0.529 5.056 4.527 0.000 0.000 0.342 25 F C -0.063 175.713 175.800 -0.038 0.000 1.203 25 F CA -0.211 57.775 58.000 -0.023 0.000 1.173 25 F CB 0.097 39.130 39.000 0.055 0.000 1.094 25 F HN 0.576 nan 8.300 nan 0.000 0.510 26 A N 1.015 123.781 122.820 -0.090 0.000 2.440 26 A HA 0.336 4.656 4.320 -0.000 0.000 0.251 26 A C 0.992 178.427 177.584 -0.249 0.000 1.089 26 A CA 0.477 52.425 52.037 -0.148 0.000 0.779 26 A CB -0.041 18.924 19.000 -0.058 0.000 1.022 26 A HN 0.572 nan 8.150 nan 0.000 0.492 27 N N 0.729 119.273 118.700 -0.259 0.000 2.878 27 N HA -0.247 4.493 4.740 -0.000 0.000 0.247 27 N C 1.001 176.302 175.510 -0.348 0.000 1.021 27 N CA 2.179 55.085 53.050 -0.241 0.000 0.873 27 N CB -1.420 36.974 38.487 -0.155 0.000 1.128 27 N HN 2.117 nan 8.380 nan 0.000 0.571 28 G N -1.416 106.993 108.800 -0.652 0.000 2.225 28 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 28 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 28 G C 0.027 174.554 174.900 -0.621 0.000 0.988 28 G CA 0.339 44.964 45.100 -0.793 0.000 0.625 28 G HN 0.470 nan 8.290 nan 0.000 0.527 29 V N 2.062 121.732 119.914 -0.408 0.000 2.427 29 V HA 0.608 4.728 4.120 -0.000 0.000 0.268 29 V C 0.986 176.990 176.094 -0.150 0.000 1.046 29 V CA -0.011 62.175 62.300 -0.190 0.000 0.970 29 V CB 0.974 32.742 31.823 -0.092 0.000 1.001 29 V HN 1.070 nan 8.190 nan 0.000 0.476 30 A N 4.984 127.730 122.820 -0.123 0.000 2.366 30 A HA 0.569 4.889 4.320 -0.000 0.000 0.272 30 A C 0.101 177.522 177.584 -0.271 0.000 1.135 30 A CA -0.312 51.452 52.037 -0.454 0.000 0.804 30 A CB 0.352 18.702 19.000 -1.084 0.000 1.064 30 A HN 0.892 nan 8.150 nan 0.000 0.499 31 E N 2.753 122.860 120.200 -0.155 0.000 2.248 31 E HA 0.485 4.835 4.350 -0.000 0.000 0.267 31 E C -1.610 175.106 176.600 0.194 0.000 0.877 31 E CA -0.583 55.903 56.400 0.142 0.000 0.759 31 E CB 1.213 31.009 29.700 0.160 0.000 1.182 31 E HN 0.743 nan 8.360 nan 0.000 0.418 32 W N 5.578 127.061 121.300 0.305 0.000 2.819 32 W HA 0.537 5.197 4.660 -0.000 0.000 0.337 32 W C -0.287 176.312 176.519 0.133 0.000 1.077 32 W CA -0.760 56.728 57.345 0.237 0.000 1.226 32 W CB 1.705 31.328 29.460 0.271 0.000 1.419 32 W HN 0.511 nan 8.180 nan 0.000 0.502 33 I N -0.430 120.314 120.570 0.290 0.000 3.006 33 I HA 0.604 4.774 4.170 -0.000 0.000 0.306 33 I C 0.001 176.189 176.117 0.118 0.000 1.250 33 I CA -0.879 60.534 61.300 0.188 0.000 0.996 33 I CB 1.929 40.017 38.000 0.147 0.000 1.261 33 I HN 0.201 nan 8.210 nan 0.000 0.442 34 S N 1.554 117.323 115.700 0.114 0.000 2.669 34 S HA 0.329 4.799 4.470 -0.000 0.000 0.270 34 S C 0.304 174.943 174.600 0.066 0.000 1.225 34 S CA -0.594 57.649 58.200 0.072 0.000 0.991 34 S CB 1.438 64.717 63.200 0.131 0.000 0.987 34 S HN 0.733 nan 8.310 nan 0.000 0.552 35 S N 1.903 117.627 115.700 0.040 0.000 3.919 35 S HA 0.275 4.745 4.470 -0.000 0.000 0.245 35 S C -0.431 174.190 174.600 0.036 0.000 1.344 35 S CA -0.599 57.619 58.200 0.030 0.000 0.896 35 S CB -1.946 61.261 63.200 0.012 0.000 1.557 35 S HN 0.660 nan 8.310 nan 0.000 0.468 36 N N 0.652 119.376 118.700 0.041 0.000 3.204 36 N HA 0.276 5.016 4.740 -0.000 0.000 0.285 36 N C -1.187 174.333 175.510 0.015 0.000 1.536 36 N CA -0.780 52.287 53.050 0.028 0.000 0.832 36 N CB 1.442 39.953 38.487 0.039 0.000 1.645 36 N HN 0.500 nan 8.380 nan 0.000 0.586 37 S N -0.172 115.527 115.700 -0.002 0.000 2.576 37 S HA 0.216 4.686 4.470 -0.000 0.000 0.276 37 S C 1.104 175.704 174.600 -0.000 0.000 1.339 37 S CA -0.472 57.723 58.200 -0.007 0.000 1.039 37 S CB 1.336 64.519 63.200 -0.027 0.000 0.902 37 S HN 0.462 nan 8.310 nan 0.000 0.516 38 R N 1.261 121.766 120.500 0.009 0.000 2.159 38 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 38 R C 2.424 178.729 176.300 0.009 0.000 1.131 38 R CA 1.492 57.604 56.100 0.020 0.000 0.982 38 R CB -0.637 29.681 30.300 0.030 0.000 0.868 38 R HN 0.926 nan 8.270 nan 0.000 0.453 39 S N -0.008 115.687 115.700 -0.008 0.000 2.481 39 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 39 S C 1.483 176.057 174.600 -0.044 0.000 0.996 39 S CA 0.761 58.949 58.200 -0.019 0.000 0.942 39 S CB 0.184 63.361 63.200 -0.039 0.000 0.768 39 S HN 0.387 nan 8.310 nan 0.000 0.520 40 Q N 0.001 119.770 119.800 -0.052 0.000 2.164 40 Q HA 0.501 4.841 4.340 -0.000 0.000 0.226 40 Q C 0.554 176.505 176.000 -0.082 0.000 0.813 40 Q CA 0.057 55.814 55.803 -0.077 0.000 0.978 40 Q CB 1.006 29.694 28.738 -0.083 0.000 1.149 40 Q HN 0.623 nan 8.270 nan 0.000 0.489 41 A N 0.394 123.194 122.820 -0.033 0.000 2.310 41 A HA 0.344 4.664 4.320 -0.000 0.000 0.260 41 A C -0.937 176.633 177.584 -0.022 0.000 1.112 41 A CA -0.031 52.020 52.037 0.023 0.000 0.804 41 A CB 0.172 19.213 19.000 0.069 0.000 1.081 41 A HN 0.211 nan 8.150 nan 0.000 0.499 42 Y N -0.047 120.251 120.300 -0.003 0.000 2.330 42 Y HA 0.505 5.055 4.550 -0.000 0.000 0.336 42 Y C 0.508 176.424 175.900 0.026 0.000 1.036 42 Y CA 0.266 58.361 58.100 -0.008 0.000 1.125 42 Y CB 1.485 39.927 38.460 -0.030 0.000 1.194 42 Y HN 0.688 nan 8.280 nan 0.000 0.469 43 K N 2.076 122.586 120.400 0.183 0.000 2.375 43 K HA 0.851 5.171 4.320 -0.000 0.000 0.249 43 K C -2.008 174.724 176.600 0.221 0.000 0.942 43 K CA -0.723 55.681 56.287 0.195 0.000 0.806 43 K CB 1.650 34.243 32.500 0.155 0.000 1.227 43 K HN 0.473 nan 8.250 nan 0.000 0.430 44 V N 2.438 122.540 119.914 0.313 0.000 2.668 44 V HA 0.429 4.549 4.120 -0.000 0.000 0.304 44 V C -0.812 175.602 176.094 0.532 0.000 1.071 44 V CA -0.710 61.801 62.300 0.353 0.000 0.894 44 V CB 1.866 33.863 31.823 0.290 0.000 1.008 44 V HN 1.031 nan 8.190 nan 0.000 0.425 45 T N 0.589 115.386 114.554 0.404 0.000 2.906 45 T HA 0.819 5.169 4.350 -0.000 0.000 0.295 45 T C -0.872 174.033 174.700 0.343 0.000 1.075 45 T CA -0.774 61.555 62.100 0.383 0.000 1.005 45 T CB 1.906 70.909 68.868 0.226 0.000 1.136 45 T HN 1.064 nan 8.240 nan 0.000 0.498 46 C N 2.159 121.647 119.300 0.313 0.000 3.171 46 C HA 0.907 5.367 4.460 -0.000 0.000 0.336 46 C C -1.123 173.965 174.990 0.163 0.000 1.198 46 C CA 0.307 59.483 59.018 0.263 0.000 1.319 46 C CB 0.664 28.618 27.740 0.357 0.000 1.682 46 C HN 1.644 nan 8.230 nan 0.000 0.497 47 S N 2.920 118.696 115.700 0.127 0.000 2.588 47 S HA 0.861 5.331 4.470 -0.000 0.000 0.269 47 S C -1.605 172.954 174.600 -0.068 0.000 1.157 47 S CA -0.591 57.624 58.200 0.025 0.000 0.824 47 S CB 1.240 64.429 63.200 -0.019 0.000 1.126 47 S HN 1.647 nan 8.310 nan 0.000 0.464 48 V N 1.063 120.870 119.914 -0.178 0.000 2.623 48 V HA 0.830 4.950 4.120 -0.000 0.000 0.304 48 V C -0.401 175.551 176.094 -0.237 0.000 1.054 48 V CA -0.887 61.191 62.300 -0.371 0.000 0.882 48 V CB 1.295 32.706 31.823 -0.687 0.000 1.002 48 V HN 1.218 nan 8.190 nan 0.000 0.424 49 R N 2.329 122.705 120.500 -0.207 0.000 2.855 49 R HA 0.693 5.033 4.340 -0.000 0.000 0.266 49 R C -0.946 175.278 176.300 -0.128 0.000 1.034 49 R CA -0.989 55.029 56.100 -0.137 0.000 0.944 49 R CB 2.132 32.374 30.300 -0.097 0.000 1.219 49 R HN 0.588 nan 8.270 nan 0.000 0.474 50 Q N 1.302 121.044 119.800 -0.096 0.000 2.406 50 Q HA 0.107 4.447 4.340 -0.000 0.000 0.242 50 Q C 0.420 176.384 176.000 -0.060 0.000 1.036 50 Q CA -0.208 55.546 55.803 -0.082 0.000 0.904 50 Q CB 1.146 29.839 28.738 -0.074 0.000 1.244 50 Q HN 0.880 nan 8.270 nan 0.000 0.478 51 S N 1.825 117.494 115.700 -0.052 0.000 2.387 51 S HA -0.144 4.326 4.470 -0.000 0.000 0.230 51 S C 0.867 175.452 174.600 -0.026 0.000 1.035 51 S CA 1.162 59.342 58.200 -0.033 0.000 1.014 51 S CB -0.108 63.080 63.200 -0.020 0.000 0.836 51 S HN 0.639 nan 8.310 nan 0.000 0.466 52 S N -0.934 114.750 115.700 -0.028 0.000 2.757 52 S HA 0.797 5.267 4.470 -0.000 0.000 0.285 52 S C 0.792 175.374 174.600 -0.029 0.000 1.196 52 S CA -0.381 57.807 58.200 -0.021 0.000 0.856 52 S CB 0.739 63.934 63.200 -0.007 0.000 1.212 52 S HN 0.599 nan 8.310 nan 0.000 0.516 53 A N -0.022 122.787 122.820 -0.019 0.000 2.019 53 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 53 A C 2.000 179.561 177.584 -0.039 0.000 1.164 53 A CA 1.967 53.990 52.037 -0.023 0.000 0.644 53 A CB -0.911 18.087 19.000 -0.003 0.000 0.805 53 A HN 0.695 nan 8.150 nan 0.000 0.449 54 Q N -0.741 119.046 119.800 -0.022 0.000 2.350 54 Q HA 0.161 4.501 4.340 -0.000 0.000 0.225 54 Q C -0.467 175.491 176.000 -0.071 0.000 0.878 54 Q CA 0.222 56.004 55.803 -0.033 0.000 0.935 54 Q CB 0.490 29.275 28.738 0.079 0.000 1.099 54 Q HN 0.647 nan 8.270 nan 0.000 0.527 55 N N -0.309 118.366 118.700 -0.043 0.000 2.381 55 N HA 0.434 5.174 4.740 -0.000 0.000 0.294 55 N C -0.876 174.604 175.510 -0.051 0.000 1.216 55 N CA -0.528 52.500 53.050 -0.037 0.000 0.803 55 N CB 1.527 40.015 38.487 0.002 0.000 1.372 55 N HN -0.058 nan 8.380 nan 0.000 0.500 56 R N 0.215 120.688 120.500 -0.045 0.000 2.902 56 R HA 0.536 4.876 4.340 -0.000 0.000 0.258 56 R C -0.550 175.722 176.300 -0.047 0.000 1.071 56 R CA -0.753 55.303 56.100 -0.073 0.000 1.024 56 R CB 1.964 32.209 30.300 -0.092 0.000 1.184 56 R HN 0.465 nan 8.270 nan 0.000 0.492 57 K N 1.489 121.829 120.400 -0.100 0.000 2.550 57 K HA 0.253 4.573 4.320 -0.000 0.000 0.252 57 K C -1.808 174.728 176.600 -0.106 0.000 0.943 57 K CA -0.515 55.751 56.287 -0.035 0.000 0.806 57 K CB 1.319 33.811 32.500 -0.013 0.000 1.289 57 K HN 0.430 nan 8.250 nan 0.000 0.435 58 Y N 1.074 121.379 120.300 0.009 0.000 2.323 58 Y HA 0.283 4.833 4.550 -0.000 0.000 0.331 58 Y C 0.201 176.114 175.900 0.023 0.000 1.092 58 Y CA -0.003 58.108 58.100 0.017 0.000 1.150 58 Y CB 2.269 40.740 38.460 0.018 0.000 1.200 58 Y HN 0.364 nan 8.280 nan 0.000 0.472 59 T N 5.623 120.270 114.554 0.155 0.000 2.864 59 T HA 0.540 4.890 4.350 -0.000 0.000 0.310 59 T C -0.504 174.281 174.700 0.142 0.000 1.040 59 T CA -0.457 61.712 62.100 0.115 0.000 0.977 59 T CB -0.078 68.828 68.868 0.064 0.000 0.976 59 T HN 0.356 nan 8.240 nan 0.000 0.459 60 I N 3.375 124.028 120.570 0.138 0.000 2.433 60 I HA 0.509 4.678 4.170 -0.000 0.000 0.292 60 I C -0.029 176.163 176.117 0.125 0.000 1.001 60 I CA -0.888 60.496 61.300 0.140 0.000 1.119 60 I CB 1.829 39.895 38.000 0.111 0.000 1.289 60 I HN 0.268 nan 8.210 nan 0.000 0.438 61 K N 5.113 125.601 120.400 0.147 0.000 2.422 61 K HA 0.813 5.133 4.320 -0.000 0.000 0.251 61 K C -1.543 175.151 176.600 0.157 0.000 0.933 61 K CA -0.812 55.563 56.287 0.146 0.000 0.798 61 K CB 3.256 35.847 32.500 0.152 0.000 1.238 61 K HN 0.241 nan 8.250 nan 0.000 0.428 62 V N 1.648 121.646 119.914 0.139 0.000 2.808 62 V HA 0.307 4.427 4.120 -0.000 0.000 0.308 62 V C -1.010 175.131 176.094 0.078 0.000 1.099 62 V CA -0.895 61.479 62.300 0.124 0.000 0.920 62 V CB 2.122 34.009 31.823 0.107 0.000 1.014 62 V HN 0.744 nan 8.190 nan 0.000 0.425 63 E N 2.321 122.543 120.200 0.037 0.000 2.176 63 E HA 0.667 5.017 4.350 -0.000 0.000 0.267 63 E C -1.551 174.964 176.600 -0.142 0.000 0.893 63 E CA -0.525 55.796 56.400 -0.131 0.000 0.761 63 E CB 2.558 32.176 29.700 -0.137 0.000 1.133 63 E HN 0.440 nan 8.360 nan 0.000 0.409 64 V N 5.565 125.340 119.914 -0.232 0.000 2.444 64 V HA 0.338 4.458 4.120 -0.000 0.000 0.294 64 V C -2.117 173.768 176.094 -0.348 0.000 1.022 64 V CA -1.871 60.263 62.300 -0.278 0.000 0.850 64 V CB 1.578 33.350 31.823 -0.085 0.000 0.992 64 V HN 0.594 nan 8.190 nan 0.000 0.426 65 P HA 0.166 nan 4.420 nan 0.000 0.274 65 P C -0.870 176.349 177.300 -0.134 0.000 1.231 65 P CA -0.526 62.405 63.100 -0.282 0.000 0.790 65 P CB 1.175 32.670 31.700 -0.342 0.000 0.951 66 K N 1.862 122.281 120.400 0.032 0.000 2.297 66 K HA 0.231 4.551 4.320 -0.000 0.000 0.286 66 K C 0.339 177.046 176.600 0.177 0.000 1.053 66 K CA -0.482 55.846 56.287 0.068 0.000 0.940 66 K CB 0.581 33.090 32.500 0.016 0.000 1.019 66 K HN 0.144 nan 8.250 nan 0.000 0.475 67 V N 3.197 123.175 119.914 0.107 0.000 2.922 67 V HA 0.094 4.213 4.120 -0.000 0.000 0.242 67 V C 0.623 176.808 176.094 0.153 0.000 1.094 67 V CA 0.490 62.868 62.300 0.130 0.000 1.106 67 V CB 0.065 31.939 31.823 0.083 0.000 0.799 67 V HN 0.896 nan 8.190 nan 0.000 0.474 68 A N 1.597 124.476 122.820 0.098 0.000 2.526 68 A HA 0.329 4.649 4.320 -0.000 0.000 0.267 68 A C 1.355 179.022 177.584 0.137 0.000 1.095 68 A CA 1.088 53.172 52.037 0.078 0.000 0.775 68 A CB -0.963 18.049 19.000 0.019 0.000 1.036 68 A HN 1.474 nan 8.150 nan 0.000 0.510 69 T N -0.932 113.714 114.554 0.153 0.000 5.979 69 T HA -0.285 4.065 4.350 -0.000 0.000 0.273 69 T C 0.362 175.241 174.700 0.299 0.000 2.195 69 T CA 1.322 63.542 62.100 0.201 0.000 3.693 69 T CB -2.405 66.582 68.868 0.198 0.000 0.944 69 T HN 1.598 nan 8.240 nan 0.000 1.117 70 Q N 1.291 121.278 119.800 0.312 0.000 2.414 70 Q HA 0.298 4.638 4.340 -0.000 0.000 0.288 70 Q C -0.733 175.250 176.000 -0.029 0.000 1.086 70 Q CA 1.157 57.041 55.803 0.135 0.000 0.943 70 Q CB 0.328 29.144 28.738 0.131 0.000 1.282 70 Q HN 0.578 nan 8.270 nan 0.000 0.438 71 T N 3.373 117.820 114.554 -0.180 0.000 3.250 71 T HA 0.228 4.578 4.350 -0.000 0.000 0.391 71 T C -0.567 174.057 174.700 -0.126 0.000 1.502 71 T CA -0.606 61.419 62.100 -0.124 0.000 1.320 71 T CB 0.496 69.279 68.868 -0.141 0.000 1.102 71 T HN 0.493 nan 8.240 nan 0.000 0.610 72 V N 2.577 122.444 119.914 -0.078 0.000 2.798 72 V HA 0.074 4.194 4.120 -0.000 0.000 0.295 72 V C 1.716 177.770 176.094 -0.067 0.000 1.066 72 V CA 1.785 64.048 62.300 -0.063 0.000 1.244 72 V CB -1.089 30.716 31.823 -0.029 0.000 0.829 72 V HN 1.200 nan 8.190 nan 0.000 0.464 73 G N 3.205 111.959 108.800 -0.077 0.000 2.241 73 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.244 73 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.244 73 G C 0.604 175.453 174.900 -0.085 0.000 0.998 73 G CA 0.131 45.191 45.100 -0.067 0.000 0.621 73 G HN 1.479 nan 8.290 nan 0.000 0.519 74 G N -0.734 107.997 108.800 -0.116 0.000 2.616 74 G HA2 0.540 4.500 3.960 -0.000 0.000 0.268 74 G HA3 0.540 4.500 3.960 -0.000 0.000 0.268 74 G C 0.125 174.930 174.900 -0.158 0.000 1.213 74 G CA 0.252 45.275 45.100 -0.128 0.000 0.926 74 G HN 0.968 nan 8.290 nan 0.000 0.523 75 V N 1.303 121.135 119.914 -0.138 0.000 2.339 75 V HA 0.186 4.306 4.120 -0.000 0.000 0.261 75 V C -0.042 175.938 176.094 -0.191 0.000 1.058 75 V CA -0.132 62.088 62.300 -0.133 0.000 0.897 75 V CB 0.364 32.141 31.823 -0.078 0.000 1.052 75 V HN 0.672 nan 8.190 nan 0.000 0.480 76 E N 5.882 125.906 120.200 -0.294 0.000 2.092 76 E HA 0.503 4.853 4.350 -0.000 0.000 0.271 76 E C -1.151 175.331 176.600 -0.197 0.000 0.919 76 E CA -0.698 55.425 56.400 -0.462 0.000 0.760 76 E CB 1.685 30.677 29.700 -1.179 0.000 1.106 76 E HN 0.304 nan 8.360 nan 0.000 0.408 77 L N 3.858 125.078 121.223 -0.004 0.000 2.341 77 L HA 0.527 4.867 4.340 -0.000 0.000 0.267 77 L C -1.937 175.071 176.870 0.229 0.000 1.009 77 L CA -2.256 52.654 54.840 0.117 0.000 0.819 77 L CB 0.935 43.032 42.059 0.062 0.000 1.323 77 L HN 0.459 nan 8.230 nan 0.000 0.425 78 P HA 0.214 nan 4.420 nan 0.000 0.278 78 P C 0.832 178.281 177.300 0.248 0.000 1.238 78 P CA -0.464 62.739 63.100 0.170 0.000 0.794 78 P CB 1.554 33.322 31.700 0.114 0.000 0.955 79 V N 1.854 121.878 119.914 0.184 0.000 2.392 79 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 79 V C 2.477 178.713 176.094 0.238 0.000 1.059 79 V CA 2.372 64.799 62.300 0.211 0.000 1.051 79 V CB -1.687 30.228 31.823 0.153 0.000 0.658 79 V HN 0.747 nan 8.190 nan 0.000 0.455 80 A N -0.343 122.583 122.820 0.176 0.000 2.248 80 A HA 0.237 4.557 4.320 -0.000 0.000 0.210 80 A C 2.177 179.822 177.584 0.101 0.000 1.174 80 A CA 1.362 53.493 52.037 0.158 0.000 0.750 80 A CB -0.401 18.654 19.000 0.090 0.000 0.780 80 A HN 0.574 nan 8.150 nan 0.000 0.478 81 A N -2.258 120.609 122.820 0.079 0.000 2.115 81 A HA 0.223 4.543 4.320 -0.000 0.000 0.211 81 A C 1.292 178.687 177.584 -0.316 0.000 1.169 81 A CA 0.274 52.234 52.037 -0.128 0.000 0.787 81 A CB -0.355 18.541 19.000 -0.174 0.000 0.858 81 A HN 0.665 nan 8.150 nan 0.000 0.474 82 W N 0.334 121.639 121.300 0.008 0.000 3.005 82 W HA 0.388 5.048 4.660 -0.000 0.000 0.374 82 W C 0.321 176.800 176.519 -0.066 0.000 1.076 82 W CA -0.277 57.053 57.345 -0.026 0.000 1.794 82 W CB 0.582 30.025 29.460 -0.028 0.000 1.113 82 W HN -0.015 nan 8.180 nan 0.000 0.584 83 R N -0.161 120.399 120.500 0.099 0.000 2.673 83 R HA 0.582 4.922 4.340 -0.000 0.000 0.281 83 R C -0.615 175.588 176.300 -0.161 0.000 0.991 83 R CA -0.681 55.363 56.100 -0.094 0.000 0.896 83 R CB 2.176 32.374 30.300 -0.170 0.000 1.201 83 R HN -0.299 nan 8.270 nan 0.000 0.457 84 S N 1.284 116.791 115.700 -0.322 0.000 2.537 84 S HA 0.601 5.071 4.470 -0.000 0.000 0.301 84 S C -1.377 172.988 174.600 -0.393 0.000 1.092 84 S CA -0.571 57.523 58.200 -0.177 0.000 1.048 84 S CB 0.863 64.013 63.200 -0.084 0.000 1.053 84 S HN 0.358 nan 8.310 nan 0.000 0.501 85 Y N 1.277 121.591 120.300 0.024 0.000 2.391 85 Y HA 0.628 5.178 4.550 0.000 0.000 0.341 85 Y C -0.515 175.408 175.900 0.037 0.000 0.965 85 Y CA -1.019 57.102 58.100 0.034 0.000 1.067 85 Y CB 1.218 39.698 38.460 0.034 0.000 1.199 85 Y HN 0.468 nan 8.280 nan 0.000 0.450 86 L N 3.081 124.405 121.223 0.168 0.000 2.329 86 L HA 0.967 5.307 4.340 -0.000 0.000 0.279 86 L C -0.905 176.042 176.870 0.128 0.000 1.014 86 L CA -0.773 54.140 54.840 0.121 0.000 0.814 86 L CB 1.437 43.548 42.059 0.088 0.000 1.257 86 L HN 0.692 nan 8.230 nan 0.000 0.424 87 A N 6.379 129.260 122.820 0.103 0.000 2.411 87 A HA 0.745 5.065 4.320 -0.000 0.000 0.285 87 A C -0.952 176.676 177.584 0.073 0.000 1.129 87 A CA -0.461 51.631 52.037 0.092 0.000 0.736 87 A CB 0.759 19.808 19.000 0.082 0.000 1.186 87 A HN 0.738 nan 8.150 nan 0.000 0.445 88 M N 1.989 121.634 119.600 0.075 0.000 2.436 88 M HA 0.466 4.946 4.480 -0.000 0.000 0.331 88 M C -0.500 175.844 176.300 0.074 0.000 1.135 88 M CA -0.153 55.186 55.300 0.065 0.000 0.987 88 M CB 2.348 34.983 32.600 0.058 0.000 1.687 88 M HN 0.553 nan 8.290 nan 0.000 0.445 89 K N 3.280 123.719 120.400 0.066 0.000 2.604 89 K HA 0.437 4.757 4.320 -0.000 0.000 0.247 89 K C -1.807 174.839 176.600 0.077 0.000 0.956 89 K CA -0.743 55.589 56.287 0.074 0.000 0.896 89 K CB 2.132 34.665 32.500 0.056 0.000 1.131 89 K HN 0.437 nan 8.250 nan 0.000 0.440 90 L N 2.885 124.175 121.223 0.113 0.000 2.262 90 L HA 0.329 4.669 4.340 -0.000 0.000 0.288 90 L C -0.719 176.234 176.870 0.139 0.000 1.035 90 L CA 0.239 55.148 54.840 0.115 0.000 0.820 90 L CB 1.398 43.525 42.059 0.114 0.000 1.204 90 L HN 0.436 nan 8.230 nan 0.000 0.424 91 T N 6.703 121.312 114.554 0.091 0.000 2.767 91 T HA 0.628 4.978 4.350 -0.000 0.000 0.284 91 T C -0.134 174.613 174.700 0.079 0.000 0.973 91 T CA -0.060 62.085 62.100 0.075 0.000 0.996 91 T CB 0.576 69.474 68.868 0.050 0.000 0.927 91 T HN 0.406 nan 8.240 nan 0.000 0.456 92 I N 4.763 125.381 120.570 0.080 0.000 2.468 92 I HA 0.319 4.489 4.170 -0.000 0.000 0.285 92 I C -2.590 173.551 176.117 0.040 0.000 1.039 92 I CA -2.795 58.550 61.300 0.075 0.000 1.074 92 I CB 2.420 40.484 38.000 0.107 0.000 1.228 92 I HN 0.294 nan 8.210 nan 0.000 0.436 93 P HA 0.053 nan 4.420 nan 0.000 0.265 93 P C 1.277 178.523 177.300 -0.090 0.000 1.193 93 P CA -0.084 63.038 63.100 0.037 0.000 0.765 93 P CB 0.488 32.303 31.700 0.191 0.000 0.823 94 I N -1.595 118.779 120.570 -0.326 0.000 2.800 94 I HA -0.220 3.950 4.170 -0.000 0.000 0.266 94 I C 0.587 176.408 176.117 -0.495 0.000 1.249 94 I CA 1.610 62.644 61.300 -0.444 0.000 1.458 94 I CB -0.813 36.848 38.000 -0.565 0.000 1.093 94 I HN 0.128 nan 8.210 nan 0.000 0.466 95 F N 2.221 122.181 119.950 0.016 0.000 2.743 95 F HA 0.417 4.944 4.527 -0.000 0.000 0.297 95 F C 1.870 177.679 175.800 0.016 0.000 1.131 95 F CA -0.133 57.875 58.000 0.014 0.000 1.426 95 F CB -0.610 38.396 39.000 0.011 0.000 1.116 95 F HN 0.012 nan 8.300 nan 0.000 0.583 96 A N 1.036 123.930 122.820 0.123 0.000 2.488 96 A HA 0.398 4.718 4.320 -0.000 0.000 0.249 96 A C 0.809 178.431 177.584 0.063 0.000 1.083 96 A CA 0.178 52.270 52.037 0.091 0.000 0.768 96 A CB -0.303 18.739 19.000 0.070 0.000 1.017 96 A HN 0.307 nan 8.150 nan 0.000 0.496 97 T N 0.156 114.745 114.554 0.060 0.000 2.849 97 T HA 0.220 4.570 4.350 -0.000 0.000 0.276 97 T C 1.049 175.769 174.700 0.034 0.000 0.971 97 T CA -0.384 61.742 62.100 0.045 0.000 0.949 97 T CB 0.500 69.393 68.868 0.043 0.000 1.093 97 T HN 0.523 nan 8.240 nan 0.000 0.545 98 N N 0.360 119.076 118.700 0.027 0.000 2.223 98 N HA -0.076 4.664 4.740 -0.000 0.000 0.185 98 N C 2.112 177.631 175.510 0.014 0.000 1.016 98 N CA 1.259 54.322 53.050 0.021 0.000 0.863 98 N CB -0.468 38.029 38.487 0.018 0.000 0.983 98 N HN 0.622 nan 8.380 nan 0.000 0.429 99 S N 1.166 116.876 115.700 0.016 0.000 2.355 99 S HA -0.077 4.393 4.470 -0.000 0.000 0.222 99 S C 1.330 175.937 174.600 0.012 0.000 1.031 99 S CA 0.799 59.005 58.200 0.011 0.000 0.993 99 S CB -0.246 62.962 63.200 0.013 0.000 0.859 99 S HN 0.275 nan 8.310 nan 0.000 0.453 100 D N 1.309 121.721 120.400 0.021 0.000 2.126 100 D HA -0.130 4.510 4.640 -0.000 0.000 0.190 100 D C 2.106 178.415 176.300 0.016 0.000 1.001 100 D CA 1.178 55.192 54.000 0.025 0.000 0.841 100 D CB -0.615 40.210 40.800 0.041 0.000 0.949 100 D HN 0.352 nan 8.370 nan 0.000 0.446 101 C N 0.806 120.115 119.300 0.016 0.000 2.425 101 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 101 C C 2.593 177.571 174.990 -0.019 0.000 1.280 101 C CA 0.353 59.372 59.018 0.002 0.000 1.744 101 C CB -0.866 26.880 27.740 0.009 0.000 1.989 101 C HN 0.409 nan 8.230 nan 0.000 0.491 102 E N 0.422 120.614 120.200 -0.014 0.000 2.077 102 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 102 E C 2.084 178.670 176.600 -0.022 0.000 0.989 102 E CA 0.956 57.343 56.400 -0.022 0.000 0.800 102 E CB -0.246 29.445 29.700 -0.014 0.000 0.746 102 E HN 0.650 nan 8.360 nan 0.000 0.452 103 L N 0.934 122.150 121.223 -0.012 0.000 2.017 103 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 103 L C 2.285 179.146 176.870 -0.015 0.000 1.073 103 L CA 1.172 56.005 54.840 -0.010 0.000 0.745 103 L CB -0.132 41.926 42.059 -0.002 0.000 0.894 103 L HN 0.156 nan 8.230 nan 0.000 0.432 104 I N -0.882 119.679 120.570 -0.014 0.000 2.248 104 I HA -0.344 3.826 4.170 -0.000 0.000 0.248 104 I C 2.388 178.483 176.117 -0.037 0.000 1.107 104 I CA 1.377 62.666 61.300 -0.019 0.000 1.373 104 I CB -0.307 37.683 38.000 -0.016 0.000 1.055 104 I HN 0.152 nan 8.210 nan 0.000 0.418 105 V N 0.738 120.621 119.914 -0.051 0.000 2.261 105 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 105 V C 2.404 178.470 176.094 -0.047 0.000 1.047 105 V CA 1.876 64.137 62.300 -0.065 0.000 1.015 105 V CB -0.651 31.126 31.823 -0.076 0.000 0.642 105 V HN 0.381 nan 8.190 nan 0.000 0.446 106 K N 0.214 120.593 120.400 -0.036 0.000 2.113 106 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 106 K C 2.258 178.844 176.600 -0.023 0.000 1.047 106 K CA 1.589 57.859 56.287 -0.027 0.000 0.928 106 K CB -0.462 32.026 32.500 -0.021 0.000 0.716 106 K HN 0.500 nan 8.250 nan 0.000 0.446 107 A N 1.212 124.020 122.820 -0.020 0.000 1.902 107 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 107 A C 2.122 179.696 177.584 -0.017 0.000 1.181 107 A CA 1.483 53.511 52.037 -0.015 0.000 0.623 107 A CB -0.395 18.599 19.000 -0.011 0.000 0.818 107 A HN 0.190 nan 8.150 nan 0.000 0.443 108 M N -0.917 118.669 119.600 -0.024 0.000 2.099 108 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 108 M C 2.489 178.775 176.300 -0.023 0.000 1.067 108 M CA 1.648 56.933 55.300 -0.025 0.000 1.124 108 M CB -0.521 32.056 32.600 -0.038 0.000 1.353 108 M HN 0.514 nan 8.290 nan 0.000 0.410 109 Q N -0.105 119.678 119.800 -0.028 0.000 2.061 109 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 109 Q C 2.193 178.182 176.000 -0.017 0.000 0.984 109 Q CA 1.625 57.412 55.803 -0.025 0.000 0.846 109 Q CB -0.651 28.070 28.738 -0.029 0.000 0.902 109 Q HN 0.677 nan 8.270 nan 0.000 0.421 110 G N 1.465 110.256 108.800 -0.016 0.000 2.446 110 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 110 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 110 G C 1.431 176.325 174.900 -0.010 0.000 1.168 110 G CA 0.854 45.946 45.100 -0.012 0.000 0.771 110 G HN 0.263 nan 8.290 nan 0.000 0.551 111 L N 0.363 121.581 121.223 -0.009 0.000 2.021 111 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 111 L C 2.392 179.260 176.870 -0.003 0.000 1.074 111 L CA 1.771 56.608 54.840 -0.006 0.000 0.760 111 L CB -0.257 41.800 42.059 -0.004 0.000 0.889 111 L HN 0.251 nan 8.230 nan 0.000 0.433 112 L N -1.126 120.095 121.223 -0.004 0.000 2.607 112 L HA 0.091 4.430 4.340 -0.000 0.000 0.228 112 L C 1.092 177.961 176.870 -0.002 0.000 1.123 112 L CA -0.273 54.567 54.840 -0.001 0.000 0.890 112 L CB -0.487 41.573 42.059 0.001 0.000 1.103 112 L HN 0.153 nan 8.230 nan 0.000 0.468 113 K N 1.642 122.039 120.400 -0.005 0.000 2.561 113 K HA -0.125 4.195 4.320 -0.000 0.000 0.280 113 K C -0.162 176.436 176.600 -0.003 0.000 0.975 113 K CA 0.005 56.288 56.287 -0.006 0.000 1.024 113 K CB 0.420 32.915 32.500 -0.008 0.000 0.883 113 K HN -0.109 nan 8.250 nan 0.000 0.496 114 D N 1.863 122.261 120.400 -0.002 0.000 2.493 114 D HA 0.133 4.773 4.640 -0.000 0.000 0.240 114 D C 0.992 177.291 176.300 -0.002 0.000 1.142 114 D CA 2.003 56.003 54.000 -0.000 0.000 0.872 114 D CB 0.494 41.294 40.800 -0.000 0.000 1.173 114 D HN 0.697 nan 8.370 nan 0.000 0.467 115 G N 3.144 111.943 108.800 -0.001 0.000 2.279 115 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.223 115 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.223 115 G C 0.457 175.352 174.900 -0.009 0.000 1.015 115 G CA -0.319 44.778 45.100 -0.004 0.000 0.621 115 G HN 0.573 nan 8.290 nan 0.000 0.506 116 N N 1.920 120.615 118.700 -0.008 0.000 2.503 116 N HA 0.372 5.112 4.740 -0.000 0.000 0.267 116 N C -1.079 174.424 175.510 -0.013 0.000 1.214 116 N CA -0.870 52.172 53.050 -0.012 0.000 0.959 116 N CB 1.036 39.517 38.487 -0.010 0.000 1.142 116 N HN 0.034 nan 8.380 nan 0.000 0.455 117 P HA -0.226 nan 4.420 nan 0.000 0.216 117 P C 1.511 178.805 177.300 -0.009 0.000 1.167 117 P CA 1.276 64.359 63.100 -0.027 0.000 0.933 117 P CB 0.203 31.881 31.700 -0.036 0.000 0.793 118 I N -0.367 120.202 120.570 -0.003 0.000 2.069 118 I HA -0.191 3.978 4.170 -0.000 0.000 0.237 118 I C -0.398 175.728 176.117 0.015 0.000 1.053 118 I CA 2.613 63.918 61.300 0.008 0.000 1.311 118 I CB -3.155 34.850 38.000 0.008 0.000 1.030 118 I HN 0.122 nan 8.210 nan 0.000 0.398 119 P HA -0.085 nan 4.420 nan 0.000 0.218 119 P C 1.796 179.109 177.300 0.021 0.000 1.148 119 P CA 1.456 64.566 63.100 0.017 0.000 0.822 119 P CB -0.044 31.663 31.700 0.012 0.000 0.784 120 S N 0.793 116.504 115.700 0.018 0.000 2.359 120 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 120 S C 2.311 176.939 174.600 0.047 0.000 1.035 120 S CA 1.551 59.767 58.200 0.026 0.000 1.018 120 S CB -1.147 62.061 63.200 0.013 0.000 0.876 120 S HN 0.230 nan 8.310 nan 0.000 0.448 121 A N 1.814 124.664 122.820 0.051 0.000 1.845 121 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 121 A C 2.114 179.734 177.584 0.060 0.000 1.195 121 A CA 1.413 53.498 52.037 0.080 0.000 0.616 121 A CB -0.922 18.123 19.000 0.074 0.000 0.832 121 A HN 0.448 nan 8.150 nan 0.000 0.443 122 I N -0.058 120.538 120.570 0.042 0.000 2.087 122 I HA -0.350 3.820 4.170 -0.000 0.000 0.240 122 I C 2.757 178.892 176.117 0.029 0.000 1.054 122 I CA 1.494 62.813 61.300 0.033 0.000 1.311 122 I CB -0.477 37.540 38.000 0.029 0.000 1.024 122 I HN 0.361 nan 8.210 nan 0.000 0.402 123 A N 0.169 123.007 122.820 0.029 0.000 2.259 123 A HA 0.175 4.495 4.320 -0.000 0.000 0.212 123 A C 1.766 179.365 177.584 0.025 0.000 1.178 123 A CA 1.417 53.469 52.037 0.025 0.000 0.734 123 A CB -0.557 18.457 19.000 0.024 0.000 0.774 123 A HN 0.512 nan 8.150 nan 0.000 0.481 124 A N -0.987 121.853 122.820 0.032 0.000 2.609 124 A HA 0.382 4.702 4.320 -0.000 0.000 0.286 124 A C 0.502 178.097 177.584 0.018 0.000 1.138 124 A CA -0.067 51.988 52.037 0.030 0.000 0.960 124 A CB -0.101 18.932 19.000 0.055 0.000 1.208 124 A HN 0.311 nan 8.150 nan 0.000 0.541 125 N N 0.393 119.101 118.700 0.014 0.000 2.727 125 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 125 N C -0.312 175.200 175.510 0.003 0.000 1.048 125 N CA 1.413 54.464 53.050 0.002 0.000 0.714 125 N CB -1.159 37.320 38.487 -0.013 0.000 0.959 125 N HN 0.495 nan 8.380 nan 0.000 0.544 126 S N -1.695 114.023 115.700 0.029 0.000 2.671 126 S HA 0.866 5.336 4.470 -0.000 0.000 0.299 126 S C 0.889 175.536 174.600 0.079 0.000 1.116 126 S CA -0.192 58.034 58.200 0.044 0.000 0.912 126 S CB 2.524 65.781 63.200 0.095 0.000 1.130 126 S HN 0.391 nan 8.310 nan 0.000 0.501 127 G N 0.100 108.964 108.800 0.107 0.000 2.990 127 G HA2 0.630 4.590 3.960 -0.000 0.000 0.208 127 G HA3 0.630 4.590 3.960 -0.000 0.000 0.208 127 G C -0.999 174.025 174.900 0.207 0.000 1.334 127 G CA -0.539 44.630 45.100 0.116 0.000 1.024 127 G HN 0.507 nan 8.290 nan 0.000 0.574 128 I N 0.902 121.567 120.570 0.157 0.000 2.353 128 I HA 0.467 4.637 4.170 -0.000 0.000 0.293 128 I C -0.404 175.836 176.117 0.206 0.000 0.992 128 I CA -0.715 60.656 61.300 0.120 0.000 1.268 128 I CB 0.334 38.354 38.000 0.033 0.000 1.387 128 I HN 0.671 nan 8.210 nan 0.000 0.478 129 Y N 0.000 120.301 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758