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 2uxb_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 6 T N -1.182 113.371 114.554 -0.001 0.000 2.640 6 T HA 0.173 4.523 4.350 0.000 0.000 0.316 6 T C 1.241 175.940 174.700 -0.001 0.000 1.036 6 T CA -0.432 61.667 62.100 -0.001 0.000 1.009 6 T CB 0.475 69.342 68.868 -0.001 0.000 1.017 6 T HN 0.241 nan 8.240 nan 0.000 0.530 7 I N 1.125 121.695 120.570 -0.001 0.000 2.277 7 I HA -0.037 4.133 4.170 0.000 0.000 0.243 7 I C 2.597 178.713 176.117 -0.001 0.000 1.094 7 I CA 1.285 62.584 61.300 -0.001 0.000 1.393 7 I CB -1.751 36.248 38.000 -0.001 0.000 1.078 7 I HN 0.785 nan 8.210 nan 0.000 0.417 8 N N 1.095 119.794 118.700 -0.001 0.000 2.060 8 N HA -0.305 4.435 4.740 0.000 0.000 0.195 8 N C 1.907 177.417 175.510 -0.001 0.000 1.028 8 N CA 2.050 55.100 53.050 -0.001 0.000 0.861 8 N CB -0.144 38.343 38.487 -0.001 0.000 1.029 8 N HN 0.287 nan 8.380 nan 0.000 0.428 9 Q N -0.115 119.685 119.800 -0.001 0.000 2.045 9 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 9 Q C 2.163 178.162 176.000 -0.001 0.000 0.991 9 Q CA 1.806 57.608 55.803 -0.001 0.000 0.851 9 Q CB -0.320 28.418 28.738 -0.001 0.000 0.911 9 Q HN 0.488 nan 8.270 nan 0.000 0.418 10 L N -0.483 120.739 121.223 -0.001 0.000 2.127 10 L HA -0.220 4.120 4.340 0.000 0.000 0.211 10 L C 2.170 179.039 176.870 -0.001 0.000 1.089 10 L CA 0.704 55.544 54.840 -0.002 0.000 0.757 10 L CB -0.214 41.843 42.059 -0.002 0.000 0.899 10 L HN 0.184 nan 8.230 nan 0.000 0.434 11 V N -0.241 119.672 119.914 -0.001 0.000 2.222 11 V HA -0.312 3.808 4.120 0.000 0.000 0.240 11 V C 2.438 178.531 176.094 -0.001 0.000 1.040 11 V CA 1.920 64.220 62.300 -0.001 0.000 0.988 11 V CB -0.541 31.282 31.823 -0.001 0.000 0.633 11 V HN 0.434 nan 8.190 nan 0.000 0.452 12 R N 0.172 120.671 120.500 -0.001 0.000 2.196 12 R HA -0.258 4.082 4.340 0.000 0.000 0.259 12 R C 2.209 178.508 176.300 -0.001 0.000 1.154 12 R CA 1.900 58.000 56.100 -0.001 0.000 0.976 12 R CB -0.453 29.846 30.300 -0.001 0.000 0.888 12 R HN 0.450 nan 8.270 nan 0.000 0.453 13 K N -0.886 119.514 120.400 -0.001 0.000 2.172 13 K HA 0.150 4.470 4.320 0.000 0.000 0.203 13 K C 1.063 177.663 176.600 -0.001 0.000 1.040 13 K CA 0.984 57.270 56.287 -0.001 0.000 0.974 13 K CB -0.141 32.358 32.500 -0.001 0.000 0.857 13 K HN 0.348 nan 8.250 nan 0.000 0.464 14 G N 2.958 111.757 108.800 -0.001 0.000 2.731 14 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 14 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 14 G C -0.658 174.241 174.900 -0.002 0.000 1.395 14 G CA -0.621 44.478 45.100 -0.002 0.000 0.870 14 G HN 0.068 nan 8.290 nan 0.000 0.591 15 R N 0.394 120.893 120.500 -0.002 0.000 2.774 15 R HA 0.310 4.650 4.340 0.000 0.000 0.269 15 R C 0.659 176.958 176.300 -0.002 0.000 1.068 15 R CA -0.188 55.911 56.100 -0.003 0.000 1.180 15 R CB 0.489 30.787 30.300 -0.003 0.000 1.077 15 R HN 0.776 nan 8.270 nan 0.000 0.513 16 E N 2.024 122.222 120.200 -0.003 0.000 2.109 16 E HA 0.092 4.442 4.350 0.000 0.000 0.278 16 E C -0.418 176.180 176.600 -0.003 0.000 0.954 16 E CA -0.621 55.778 56.400 -0.003 0.000 0.779 16 E CB 0.754 30.453 29.700 -0.002 0.000 1.093 16 E HN 0.097 nan 8.360 nan 0.000 0.401 17 K N 1.524 121.922 120.400 -0.003 0.000 2.339 17 K HA 0.048 4.368 4.320 0.000 0.000 0.260 17 K C 0.015 176.612 176.600 -0.005 0.000 0.989 17 K CA 0.081 56.365 56.287 -0.004 0.000 0.888 17 K CB 0.559 33.056 32.500 -0.004 0.000 0.983 17 K HN 0.329 nan 8.250 nan 0.000 0.515 18 V N 1.086 120.996 119.914 -0.006 0.000 3.211 18 V HA 0.452 4.572 4.120 0.000 0.000 0.319 18 V C 0.226 176.316 176.094 -0.006 0.000 1.096 18 V CA -0.838 61.458 62.300 -0.006 0.000 1.029 18 V CB 1.372 33.190 31.823 -0.008 0.000 1.137 18 V HN 0.602 nan 8.190 nan 0.000 0.453 19 R N 0.934 121.430 120.500 -0.007 0.000 2.473 19 R HA 0.398 4.738 4.340 0.000 0.000 0.303 19 R C -1.065 175.229 176.300 -0.009 0.000 1.002 19 R CA -0.896 55.200 56.100 -0.006 0.000 0.884 19 R CB 1.688 31.986 30.300 -0.003 0.000 1.173 19 R HN 0.582 nan 8.270 nan 0.000 0.464 20 K N 3.081 123.474 120.400 -0.012 0.000 2.338 20 K HA 0.086 4.406 4.320 0.000 0.000 0.290 20 K C -0.656 175.935 176.600 -0.015 0.000 1.069 20 K CA 0.242 56.519 56.287 -0.016 0.000 0.941 20 K CB 0.471 32.958 32.500 -0.021 0.000 1.023 20 K HN 0.276 nan 8.250 nan 0.000 0.477 21 K N 3.485 123.876 120.400 -0.015 0.000 2.266 21 K HA 0.108 4.428 4.320 0.000 0.000 0.274 21 K C -0.447 176.140 176.600 -0.020 0.000 1.090 21 K CA -0.379 55.901 56.287 -0.012 0.000 0.925 21 K CB 1.103 33.600 32.500 -0.005 0.000 1.225 21 K HN 0.705 nan 8.250 nan 0.000 0.458 22 S N 2.257 117.943 115.700 -0.025 0.000 2.571 22 S HA -0.077 4.393 4.470 0.000 0.000 0.298 22 S C 0.741 175.312 174.600 -0.048 0.000 1.280 22 S CA 0.524 58.700 58.200 -0.041 0.000 1.052 22 S CB 0.422 63.596 63.200 -0.043 0.000 0.799 22 S HN 0.559 nan 8.310 nan 0.000 0.501 23 K N 2.280 122.633 120.400 -0.077 0.000 2.358 23 K HA 0.270 4.590 4.320 0.000 0.000 0.197 23 K C -0.760 175.741 176.600 -0.164 0.000 1.025 23 K CA 0.059 56.287 56.287 -0.098 0.000 1.104 23 K CB 0.826 33.261 32.500 -0.108 0.000 0.855 23 K HN 0.376 nan 8.250 nan 0.000 0.531 24 V N 2.533 122.351 119.914 -0.160 0.000 2.558 24 V HA 0.172 4.292 4.120 0.000 0.000 0.261 24 V C -2.699 173.340 176.094 -0.092 0.000 0.958 24 V CA -1.257 60.905 62.300 -0.231 0.000 0.852 24 V CB 1.403 33.047 31.823 -0.298 0.000 1.067 24 V HN -0.048 nan 8.190 nan 0.000 0.468 25 P HA 0.211 nan 4.420 nan 0.000 0.231 25 P C 0.771 177.937 177.300 -0.224 0.000 1.756 25 P CA 0.198 63.208 63.100 -0.149 0.000 0.990 25 P CB 0.398 31.992 31.700 -0.178 0.000 1.973 26 A N 1.842 124.633 122.820 -0.049 0.000 2.302 26 A HA 0.232 4.552 4.320 0.000 0.000 0.219 26 A C 0.593 178.124 177.584 -0.088 0.000 1.243 26 A CA -0.259 51.782 52.037 0.006 0.000 0.856 26 A CB -0.979 18.083 19.000 0.104 0.000 0.893 26 A HN 0.432 nan 8.150 nan 0.000 0.491 27 L N -1.716 119.409 121.223 -0.163 0.000 0.707 27 L HA -0.319 4.021 4.340 0.000 0.000 0.358 27 L C 0.870 177.712 176.870 -0.046 0.000 1.005 27 L CA 1.563 56.341 54.840 -0.104 0.000 1.219 27 L CB -0.604 41.413 42.059 -0.071 0.000 0.031 27 L HN 0.782 nan 8.230 nan 0.000 0.135 28 K N 2.268 122.653 120.400 -0.027 0.000 3.363 28 K HA -0.244 4.076 4.320 0.000 0.000 0.313 28 K C 1.136 177.716 176.600 -0.034 0.000 1.259 28 K CA 1.868 58.144 56.287 -0.018 0.000 0.942 28 K CB -1.732 30.766 32.500 -0.004 0.000 1.229 28 K HN 2.505 nan 8.250 nan 0.000 0.440 29 G N -0.603 108.167 108.800 -0.049 0.000 2.219 29 G HA2 -0.344 3.616 3.960 0.000 0.000 0.271 29 G HA3 -0.344 3.616 3.960 0.000 0.000 0.271 29 G C 0.376 175.228 174.900 -0.080 0.000 0.991 29 G CA 1.107 46.167 45.100 -0.067 0.000 0.685 29 G HN 1.298 nan 8.290 nan 0.000 0.531 30 A N 0.382 123.169 122.820 -0.055 0.000 2.608 30 A HA 0.360 4.680 4.320 0.000 0.000 0.239 30 A C 0.249 177.758 177.584 -0.126 0.000 1.018 30 A CA 0.665 52.671 52.037 -0.051 0.000 0.766 30 A CB 0.167 19.168 19.000 0.002 0.000 0.928 30 A HN 0.256 nan 8.150 nan 0.000 0.512 31 P HA -0.113 nan 4.420 nan 0.000 0.218 31 P C -0.145 176.611 177.300 -0.906 0.000 1.154 31 P CA 1.511 64.275 63.100 -0.559 0.000 0.872 31 P CB -0.021 31.404 31.700 -0.458 0.000 0.790 32 F N -3.437 116.522 119.950 0.016 0.000 2.641 32 F HA 0.552 5.079 4.527 0.000 0.000 0.308 32 F C 0.165 175.990 175.800 0.042 0.000 1.105 32 F CA -0.992 57.027 58.000 0.031 0.000 0.964 32 F CB 1.709 40.716 39.000 0.012 0.000 1.294 32 F HN -0.493 nan 8.300 nan 0.000 0.442 33 R N 1.695 122.345 120.500 0.251 0.000 2.628 33 R HA 0.672 5.012 4.340 0.000 0.000 0.288 33 R C -1.035 175.358 176.300 0.155 0.000 0.980 33 R CA -0.833 55.364 56.100 0.161 0.000 0.891 33 R CB 1.840 32.200 30.300 0.099 0.000 1.188 33 R HN 0.851 nan 8.270 nan 0.000 0.450 34 R N 1.737 122.327 120.500 0.150 0.000 2.674 34 R HA 0.872 5.213 4.340 0.000 0.000 0.266 34 R C -0.751 175.608 176.300 0.098 0.000 1.016 34 R CA -0.730 55.465 56.100 0.158 0.000 1.062 34 R CB 1.806 32.261 30.300 0.259 0.000 1.142 34 R HN 0.637 nan 8.270 nan 0.000 0.517 35 G N 0.258 109.107 108.800 0.082 0.000 2.601 35 G HA2 0.403 4.363 3.960 0.000 0.000 0.291 35 G HA3 0.403 4.363 3.960 0.000 0.000 0.291 35 G C -1.484 173.437 174.900 0.036 0.000 1.456 35 G CA -0.838 44.288 45.100 0.044 0.000 0.804 35 G HN 0.432 nan 8.290 nan 0.000 0.499 36 V N -0.358 119.568 119.914 0.021 0.000 2.785 36 V HA 0.425 4.545 4.120 0.000 0.000 0.300 36 V C 0.530 176.623 176.094 -0.001 0.000 1.062 36 V CA -0.699 61.615 62.300 0.022 0.000 1.029 36 V CB 1.623 33.469 31.823 0.039 0.000 1.024 36 V HN 0.887 nan 8.190 nan 0.000 0.477 37 C N 3.530 122.822 119.300 -0.014 0.000 2.415 37 C HA 0.410 4.870 4.460 0.000 0.000 0.369 37 C C 1.683 176.598 174.990 -0.124 0.000 1.279 37 C CA 0.044 59.029 59.018 -0.055 0.000 1.886 37 C CB 0.067 27.782 27.740 -0.041 0.000 2.468 37 C HN 1.087 nan 8.230 nan 0.000 0.553 38 T N 3.732 118.225 114.554 -0.102 0.000 3.053 38 T HA 0.059 4.409 4.350 0.000 0.000 0.223 38 T C 0.523 175.150 174.700 -0.122 0.000 1.015 38 T CA 0.606 62.633 62.100 -0.121 0.000 1.655 38 T CB -0.168 68.656 68.868 -0.074 0.000 1.279 38 T HN 0.568 nan 8.240 nan 0.000 0.431 39 V N 1.260 121.127 119.914 -0.079 0.000 2.997 39 V HA 0.405 4.525 4.120 0.000 0.000 0.311 39 V C 0.158 176.219 176.094 -0.054 0.000 1.066 39 V CA -0.507 61.757 62.300 -0.060 0.000 1.039 39 V CB 1.745 33.544 31.823 -0.040 0.000 1.081 39 V HN 0.302 nan 8.190 nan 0.000 0.467 40 V N 2.246 122.139 119.914 -0.035 0.000 2.711 40 V HA 0.251 4.371 4.120 0.000 0.000 0.335 40 V C 0.706 176.795 176.094 -0.008 0.000 1.235 40 V CA -0.226 62.057 62.300 -0.027 0.000 1.250 40 V CB -0.003 31.831 31.823 0.018 0.000 1.469 40 V HN 0.840 nan 8.190 nan 0.000 0.646 41 R N 1.493 121.983 120.500 -0.018 0.000 3.357 41 R HA 0.296 4.636 4.340 0.000 0.000 0.218 41 R C 0.168 176.464 176.300 -0.006 0.000 1.015 41 R CA 1.190 57.286 56.100 -0.006 0.000 1.122 41 R CB 0.488 30.785 30.300 -0.006 0.000 0.804 41 R HN 0.553 nan 8.270 nan 0.000 0.466 42 T N -2.163 112.392 114.554 0.002 0.000 3.012 42 T HA 0.483 4.833 4.350 0.000 0.000 0.330 42 T C -0.994 173.717 174.700 0.019 0.000 1.321 42 T CA -0.997 61.107 62.100 0.006 0.000 1.067 42 T CB 1.575 70.453 68.868 0.017 0.000 1.235 42 T HN 0.231 nan 8.240 nan 0.000 0.479 43 V N 1.475 121.409 119.914 0.033 0.000 2.864 43 V HA 0.732 4.852 4.120 0.000 0.000 0.314 43 V C 0.558 176.679 176.094 0.045 0.000 1.073 43 V CA -0.883 61.441 62.300 0.040 0.000 0.956 43 V CB 2.061 33.915 31.823 0.050 0.000 1.023 43 V HN 1.147 nan 8.190 nan 0.000 0.435 44 T N 4.941 119.516 114.554 0.036 0.000 2.723 44 T HA 0.374 4.724 4.350 0.000 0.000 0.297 44 T C -2.174 172.546 174.700 0.034 0.000 0.925 44 T CA -1.168 60.952 62.100 0.032 0.000 1.030 44 T CB 0.606 69.488 68.868 0.024 0.000 0.905 44 T HN 0.453 nan 8.240 nan 0.000 0.502 45 P HA 0.115 nan 4.420 nan 0.000 0.270 45 P C -0.039 177.274 177.300 0.022 0.000 1.221 45 P CA -0.252 62.866 63.100 0.031 0.000 0.788 45 P CB 0.527 32.245 31.700 0.031 0.000 0.904 46 K N 1.154 121.564 120.400 0.018 0.000 2.842 46 K HA 0.267 4.587 4.320 0.000 0.000 0.310 46 K C 1.379 177.986 176.600 0.011 0.000 0.992 46 K CA -0.735 55.561 56.287 0.014 0.000 1.207 46 K CB -0.100 32.408 32.500 0.013 0.000 1.478 46 K HN 0.127 nan 8.250 nan 0.000 0.601 47 K N 0.362 120.768 120.400 0.009 0.000 2.200 47 K HA -0.251 4.069 4.320 0.000 0.000 0.206 47 K C -0.865 175.739 176.600 0.007 0.000 0.782 47 K CA 2.728 59.019 56.287 0.007 0.000 1.047 47 K CB -1.445 31.058 32.500 0.005 0.000 0.989 47 K HN 0.756 nan 8.250 nan 0.000 0.595 48 P HA 0.242 nan 4.420 nan 0.000 0.282 48 P C -1.025 176.280 177.300 0.009 0.000 1.373 48 P CA 0.066 63.170 63.100 0.007 0.000 1.001 48 P CB 0.336 32.039 31.700 0.005 0.000 1.489 49 N N -0.353 118.353 118.700 0.010 0.000 2.509 49 N HA 0.526 5.266 4.740 0.000 0.000 0.280 49 N C -1.109 174.411 175.510 0.016 0.000 1.306 49 N CA -0.623 52.435 53.050 0.013 0.000 0.782 49 N CB 2.008 40.504 38.487 0.014 0.000 1.493 49 N HN -0.113 nan 8.380 nan 0.000 0.498 50 S N -0.300 115.411 115.700 0.019 0.000 2.533 50 S HA 0.912 5.382 4.470 0.000 0.000 0.271 50 S C -1.041 173.574 174.600 0.025 0.000 1.143 50 S CA -0.668 57.544 58.200 0.021 0.000 0.891 50 S CB 2.107 65.317 63.200 0.017 0.000 1.105 50 S HN 0.903 nan 8.310 nan 0.000 0.468 51 A N 1.447 124.284 122.820 0.030 0.000 2.375 51 A HA 0.628 4.948 4.320 0.000 0.000 0.299 51 A C -2.123 175.484 177.584 0.038 0.000 1.044 51 A CA -0.939 51.119 52.037 0.035 0.000 0.585 51 A CB 0.066 19.093 19.000 0.045 0.000 1.438 51 A HN 1.256 nan 8.150 nan 0.000 0.574 52 L N 0.837 122.085 121.223 0.041 0.000 2.495 52 L HA 0.460 4.800 4.340 0.000 0.000 0.248 52 L C 0.035 176.933 176.870 0.047 0.000 1.229 52 L CA -0.332 54.531 54.840 0.038 0.000 0.942 52 L CB 0.695 42.770 42.059 0.026 0.000 1.242 52 L HN 0.579 nan 8.230 nan 0.000 0.484 53 R N 1.010 121.553 120.500 0.070 0.000 2.441 53 R HA 0.364 4.704 4.340 0.000 0.000 0.284 53 R C -0.366 175.930 176.300 -0.006 0.000 1.070 53 R CA -0.688 55.469 56.100 0.096 0.000 1.047 53 R CB 1.175 31.633 30.300 0.263 0.000 1.016 53 R HN 0.204 nan 8.270 nan 0.000 0.477 54 K N 1.987 122.281 120.400 -0.177 0.000 2.250 54 K HA 0.161 4.481 4.320 0.000 0.000 0.285 54 K C -0.175 176.192 176.600 -0.388 0.000 1.097 54 K CA -0.209 55.913 56.287 -0.276 0.000 0.913 54 K CB 0.883 33.194 32.500 -0.316 0.000 1.179 54 K HN 0.254 nan 8.250 nan 0.000 0.462 55 V N 1.020 120.822 119.914 -0.186 0.000 3.700 55 V HA 0.740 4.860 4.120 0.000 0.000 0.277 55 V C -0.035 175.973 176.094 -0.143 0.000 1.067 55 V CA -0.760 61.468 62.300 -0.119 0.000 0.897 55 V CB 1.309 33.121 31.823 -0.019 0.000 1.231 55 V HN 0.726 nan 8.190 nan 0.000 0.425 56 A N 0.420 123.190 122.820 -0.082 0.000 1.677 56 A HA 0.296 4.616 4.320 0.000 0.000 0.266 56 A C -0.590 176.961 177.584 -0.055 0.000 1.270 56 A CA -0.798 51.189 52.037 -0.083 0.000 0.989 56 A CB -0.011 18.920 19.000 -0.115 0.000 1.101 56 A HN 0.448 nan 8.150 nan 0.000 0.456 57 K N 0.822 121.194 120.400 -0.046 0.000 2.524 57 K HA 0.328 4.648 4.320 0.000 0.000 0.279 57 K C 0.221 176.792 176.600 -0.049 0.000 0.993 57 K CA 0.340 56.602 56.287 -0.041 0.000 1.030 57 K CB 0.728 33.206 32.500 -0.036 0.000 0.891 57 K HN 0.601 nan 8.250 nan 0.000 0.488 58 V N 2.084 121.968 119.914 -0.050 0.000 2.962 58 V HA 0.351 4.471 4.120 0.000 0.000 0.313 58 V C -0.079 175.998 176.094 -0.028 0.000 1.099 58 V CA -1.137 61.138 62.300 -0.042 0.000 0.971 58 V CB 2.023 33.819 31.823 -0.045 0.000 1.028 58 V HN 0.580 nan 8.190 nan 0.000 0.430 59 R N 3.010 123.503 120.500 -0.013 0.000 3.070 59 R HA 0.423 4.763 4.340 0.000 0.000 0.252 59 R C -0.677 175.634 176.300 0.018 0.000 1.370 59 R CA -0.414 55.687 56.100 0.002 0.000 1.482 59 R CB -0.671 29.630 30.300 0.002 0.000 1.220 59 R HN 0.558 nan 8.270 nan 0.000 0.622 60 L N 2.286 123.525 121.223 0.027 0.000 2.514 60 L HA 0.021 4.361 4.340 0.000 0.000 0.280 60 L C 1.699 178.605 176.870 0.059 0.000 1.223 60 L CA 0.830 55.696 54.840 0.042 0.000 0.864 60 L CB 0.391 42.479 42.059 0.048 0.000 1.118 60 L HN 0.681 nan 8.230 nan 0.000 0.494 61 T N -2.282 112.307 114.554 0.058 0.000 2.962 61 T HA -0.137 4.213 4.350 0.000 0.000 0.270 61 T C 1.752 176.494 174.700 0.071 0.000 1.088 61 T CA 0.947 63.082 62.100 0.057 0.000 1.127 61 T CB -0.202 68.700 68.868 0.057 0.000 0.883 61 T HN 0.688 nan 8.240 nan 0.000 0.493 62 S N 1.241 116.990 115.700 0.082 0.000 2.442 62 S HA 0.218 4.688 4.470 0.000 0.000 0.236 62 S C 2.068 176.773 174.600 0.175 0.000 1.007 62 S CA 0.941 59.203 58.200 0.104 0.000 0.965 62 S CB -0.938 62.298 63.200 0.059 0.000 0.773 62 S HN 1.328 nan 8.310 nan 0.000 0.504 63 G N -1.132 107.769 108.800 0.168 0.000 2.192 63 G HA2 -0.162 3.798 3.960 0.000 0.000 0.193 63 G HA3 -0.162 3.798 3.960 0.000 0.000 0.193 63 G C -0.100 174.885 174.900 0.143 0.000 0.999 63 G CA -0.038 45.144 45.100 0.136 0.000 0.659 63 G HN 0.464 nan 8.290 nan 0.000 0.503 64 Y N 0.692 120.985 120.300 -0.011 0.000 2.480 64 Y HA 0.670 5.220 4.550 0.000 0.000 0.323 64 Y C 0.373 176.245 175.900 -0.047 0.000 1.267 64 Y CA -0.738 57.347 58.100 -0.025 0.000 1.336 64 Y CB 1.144 39.587 38.460 -0.029 0.000 1.361 64 Y HN 0.138 nan 8.280 nan 0.000 0.518 65 E N 0.242 120.507 120.200 0.107 0.000 2.287 65 E HA 0.605 4.955 4.350 0.000 0.000 0.274 65 E C -1.678 174.924 176.600 0.004 0.000 0.896 65 E CA -0.653 55.759 56.400 0.020 0.000 0.788 65 E CB 1.808 31.503 29.700 -0.008 0.000 1.244 65 E HN 0.383 nan 8.360 nan 0.000 0.408 66 V N -1.164 118.712 119.914 -0.063 0.000 3.120 66 V HA 0.721 4.841 4.120 0.000 0.000 0.303 66 V C -0.049 175.993 176.094 -0.086 0.000 1.238 66 V CA -1.348 60.900 62.300 -0.087 0.000 1.008 66 V CB 1.692 33.383 31.823 -0.221 0.000 1.064 66 V HN 0.689 nan 8.190 nan 0.000 0.434 67 T N 0.222 114.767 114.554 -0.015 0.000 2.817 67 T HA 0.623 4.973 4.350 0.000 0.000 0.295 67 T C 0.184 174.909 174.700 0.041 0.000 0.958 67 T CA 0.433 62.543 62.100 0.016 0.000 1.157 67 T CB 0.723 69.625 68.868 0.056 0.000 0.898 67 T HN 1.904 nan 8.240 nan 0.000 0.536 68 A N 4.124 126.956 122.820 0.021 0.000 2.293 68 A HA 0.501 4.821 4.320 0.000 0.000 0.312 68 A C -0.317 177.301 177.584 0.057 0.000 1.309 68 A CA -0.963 51.115 52.037 0.067 0.000 0.839 68 A CB 0.092 19.103 19.000 0.018 0.000 1.155 68 A HN 0.896 nan 8.150 nan 0.000 0.501 69 Y N 2.445 122.732 120.300 -0.021 0.000 2.607 69 Y HA 0.306 4.856 4.550 0.000 0.000 0.348 69 Y C -0.021 175.793 175.900 -0.143 0.000 1.261 69 Y CA 0.578 58.603 58.100 -0.125 0.000 1.480 69 Y CB 0.323 38.625 38.460 -0.263 0.000 1.358 69 Y HN 0.549 nan 8.280 nan 0.000 0.630 70 I N 7.476 127.417 120.570 -1.049 0.000 2.411 70 I HA 0.290 4.460 4.170 0.000 0.000 0.284 70 I C -2.357 173.427 176.117 -0.555 0.000 1.012 70 I CA -2.205 58.731 61.300 -0.608 0.000 1.119 70 I CB 1.624 39.295 38.000 -0.548 0.000 1.261 70 I HN 0.462 nan 8.210 nan 0.000 0.448 71 P HA 0.344 nan 4.420 nan 0.000 0.274 71 P C 0.122 177.478 177.300 0.092 0.000 1.237 71 P CA 0.432 63.709 63.100 0.294 0.000 0.793 71 P CB 1.331 33.381 31.700 0.584 0.000 0.977 72 G N 1.606 110.391 108.800 -0.026 0.000 2.662 72 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 72 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 72 G C 0.324 175.175 174.900 -0.082 0.000 1.271 72 G CA -0.195 44.795 45.100 -0.183 0.000 0.816 72 G HN 0.461 nan 8.290 nan 0.000 0.608 73 E N 0.064 120.211 120.200 -0.089 0.000 2.057 73 E HA 0.233 4.583 4.350 0.000 0.000 0.190 73 E C 1.729 178.317 176.600 -0.020 0.000 0.969 73 E CA 0.504 56.879 56.400 -0.041 0.000 0.812 73 E CB 0.098 29.769 29.700 -0.048 0.000 0.777 73 E HN 0.864 nan 8.360 nan 0.000 0.455 74 G N 1.237 110.018 108.800 -0.031 0.000 2.327 74 G HA2 0.302 4.262 3.960 0.000 0.000 0.302 74 G HA3 0.302 4.262 3.960 0.000 0.000 0.302 74 G C -0.839 174.071 174.900 0.017 0.000 1.113 74 G CA -0.214 44.869 45.100 -0.028 0.000 0.921 74 G HN 0.202 nan 8.290 nan 0.000 0.425 75 H N 0.445 119.485 119.070 -0.050 0.000 2.855 75 H HA 0.635 5.191 4.556 0.000 0.000 0.363 75 H C -0.102 175.207 175.328 -0.031 0.000 1.185 75 H CA -1.234 54.787 56.048 -0.045 0.000 1.174 75 H CB 1.810 31.531 29.762 -0.069 0.000 1.857 75 H HN 0.385 nan 8.280 nan 0.000 0.565 76 N N 1.259 120.066 118.700 0.180 0.000 2.547 76 N HA 0.161 4.901 4.740 0.000 0.000 0.285 76 N C -1.466 174.164 175.510 0.201 0.000 1.600 76 N CA -0.429 52.645 53.050 0.040 0.000 0.872 76 N CB 0.032 38.529 38.487 0.017 0.000 1.412 76 N HN 0.446 nan 8.380 nan 0.000 0.489 77 L N 1.615 123.121 121.223 0.472 0.000 2.312 77 L HA 0.344 4.684 4.340 0.000 0.000 0.287 77 L C 0.207 177.183 176.870 0.177 0.000 1.091 77 L CA -0.740 54.231 54.840 0.219 0.000 0.846 77 L CB 0.368 42.453 42.059 0.044 0.000 1.219 77 L HN 0.235 nan 8.230 nan 0.000 0.439 78 Q N 1.339 121.205 119.800 0.112 0.000 2.700 78 Q HA -0.007 4.333 4.340 0.000 0.000 0.191 78 Q C 0.881 176.912 176.000 0.053 0.000 1.134 78 Q CA -0.239 55.616 55.803 0.087 0.000 1.193 78 Q CB 0.328 29.123 28.738 0.095 0.000 1.250 78 Q HN 0.435 nan 8.270 nan 0.000 0.670 79 E N -0.523 119.697 120.200 0.034 0.000 2.461 79 E HA -0.158 4.192 4.350 0.000 0.000 0.196 79 E C -0.171 176.197 176.600 -0.387 0.000 1.129 79 E CA 0.270 56.598 56.400 -0.120 0.000 0.902 79 E CB 0.139 29.771 29.700 -0.114 0.000 0.963 79 E HN 0.484 nan 8.360 nan 0.000 0.503 80 H N -1.050 118.025 119.070 0.009 0.000 5.252 80 H HA 0.016 4.572 4.556 0.000 0.000 0.086 80 H C -0.058 175.274 175.328 0.007 0.000 1.306 80 H CA 0.794 56.844 56.048 0.003 0.000 0.461 80 H CB 0.093 29.854 29.762 -0.002 0.000 1.610 80 H HN 0.153 nan 8.280 nan 0.000 0.098 81 S N 1.768 117.572 115.700 0.172 0.000 3.552 81 S HA -0.161 4.309 4.470 0.000 0.000 0.351 81 S C 0.200 174.844 174.600 0.074 0.000 0.819 81 S CA 0.274 58.532 58.200 0.095 0.000 1.345 81 S CB -2.088 61.165 63.200 0.088 0.000 1.425 81 S HN 0.494 nan 8.310 nan 0.000 0.546 82 V N 4.260 124.200 119.914 0.042 0.000 2.617 82 V HA 0.500 4.620 4.120 0.000 0.000 0.304 82 V C 0.710 176.868 176.094 0.107 0.000 1.040 82 V CA 1.078 63.386 62.300 0.014 0.000 1.149 82 V CB 1.280 33.033 31.823 -0.116 0.000 0.914 82 V HN 1.047 nan 8.190 nan 0.000 0.487 83 V N 6.326 126.344 119.914 0.174 0.000 3.998 83 V HA 0.776 4.897 4.120 0.000 0.000 0.297 83 V C -1.026 175.265 176.094 0.329 0.000 1.378 83 V CA -0.676 61.787 62.300 0.272 0.000 0.949 83 V CB 2.127 34.023 31.823 0.122 0.000 1.258 83 V HN 0.965 nan 8.190 nan 0.000 0.471 84 L N 1.504 122.811 121.223 0.140 0.000 2.516 84 L HA 0.591 4.931 4.340 0.000 0.000 0.267 84 L C -1.204 175.721 176.870 0.091 0.000 0.957 84 L CA -0.170 54.715 54.840 0.074 0.000 0.860 84 L CB 1.664 43.628 42.059 -0.158 0.000 1.265 84 L HN 0.415 nan 8.230 nan 0.000 0.403 85 I N 4.596 125.262 120.570 0.161 0.000 2.472 85 I HA 0.409 4.579 4.170 0.000 0.000 0.290 85 I C 1.129 177.473 176.117 0.378 0.000 1.016 85 I CA -0.074 61.365 61.300 0.232 0.000 1.348 85 I CB 1.437 39.554 38.000 0.195 0.000 1.417 85 I HN 0.823 nan 8.210 nan 0.000 0.521 86 R N 3.133 123.870 120.500 0.396 0.000 2.531 86 R HA 0.432 4.772 4.340 0.000 0.000 0.316 86 R C 0.473 176.877 176.300 0.173 0.000 0.955 86 R CA 0.144 56.509 56.100 0.442 0.000 1.120 86 R CB 0.380 31.008 30.300 0.547 0.000 1.361 86 R HN 0.769 nan 8.270 nan 0.000 0.534 87 G N -0.312 108.601 108.800 0.189 0.000 2.854 87 G HA2 0.250 4.210 3.960 0.000 0.000 0.686 87 G HA3 0.250 4.210 3.960 0.000 0.000 0.686 87 G C 0.016 174.879 174.900 -0.062 0.000 1.202 87 G CA -0.401 44.657 45.100 -0.070 0.000 0.878 87 G HN 0.982 nan 8.290 nan 0.000 0.583 88 G N 2.027 110.757 108.800 -0.116 0.000 1.968 88 G HA2 0.503 4.463 3.960 0.000 0.000 0.183 88 G HA3 0.503 4.463 3.960 0.000 0.000 0.183 88 G C -0.123 174.789 174.900 0.020 0.000 1.665 88 G CA -0.262 44.761 45.100 -0.127 0.000 1.015 88 G HN 0.768 nan 8.290 nan 0.000 0.624 89 R N 0.103 120.571 120.500 -0.054 0.000 2.756 89 R HA 0.304 4.644 4.340 0.000 0.000 0.264 89 R C 0.158 176.496 176.300 0.063 0.000 1.026 89 R CA -0.034 56.064 56.100 -0.003 0.000 1.121 89 R CB 1.144 31.418 30.300 -0.044 0.000 0.999 89 R HN 0.440 nan 8.270 nan 0.000 0.449 90 V N 3.846 123.783 119.914 0.038 0.000 2.276 90 V HA 0.035 4.155 4.120 0.000 0.000 0.268 90 V C 1.118 177.179 176.094 -0.054 0.000 1.032 90 V CA -0.634 61.640 62.300 -0.043 0.000 0.810 90 V CB 1.057 32.736 31.823 -0.241 0.000 1.060 90 V HN 0.675 nan 8.190 nan 0.000 0.446 91 K N 3.216 123.592 120.400 -0.039 0.000 2.054 91 K HA -0.277 4.043 4.320 0.000 0.000 0.227 91 K C 1.286 177.873 176.600 -0.022 0.000 1.019 91 K CA 2.705 58.975 56.287 -0.029 0.000 0.978 91 K CB -0.206 32.278 32.500 -0.027 0.000 0.782 91 K HN 0.649 nan 8.250 nan 0.000 0.454 92 D N -0.221 120.161 120.400 -0.030 0.000 2.363 92 D HA 0.004 4.644 4.640 0.000 0.000 0.226 92 D C -0.210 176.090 176.300 0.000 0.000 1.020 92 D CA 0.431 54.424 54.000 -0.012 0.000 0.892 92 D CB 0.060 40.855 40.800 -0.009 0.000 0.900 92 D HN 0.243 nan 8.370 nan 0.000 0.531 93 L N 1.522 122.744 121.223 -0.002 0.000 2.408 93 L HA 0.354 4.694 4.340 0.000 0.000 0.257 93 L C -2.557 174.332 176.870 0.033 0.000 1.053 93 L CA -1.825 53.030 54.840 0.025 0.000 0.922 93 L CB 1.394 43.479 42.059 0.043 0.000 1.261 93 L HN -0.461 nan 8.230 nan 0.000 0.458 94 P HA 0.117 nan 4.420 nan 0.000 0.265 94 P C 0.950 178.280 177.300 0.050 0.000 1.193 94 P CA 0.904 64.025 63.100 0.034 0.000 0.765 94 P CB 1.213 32.930 31.700 0.028 0.000 0.823 95 G N 1.561 110.398 108.800 0.062 0.000 2.956 95 G HA2 -0.242 3.718 3.960 0.000 0.000 0.210 95 G HA3 -0.242 3.718 3.960 0.000 0.000 0.210 95 G C -0.029 174.943 174.900 0.120 0.000 1.316 95 G CA -0.078 45.072 45.100 0.083 0.000 0.819 95 G HN 0.527 nan 8.290 nan 0.000 0.544 96 V N 2.980 122.964 119.914 0.115 0.000 2.493 96 V HA 0.433 4.553 4.120 0.000 0.000 0.292 96 V C 1.220 177.415 176.094 0.169 0.000 1.016 96 V CA 1.476 63.872 62.300 0.160 0.000 1.097 96 V CB 0.568 32.481 31.823 0.150 0.000 0.947 96 V HN 0.839 nan 8.190 nan 0.000 0.479 97 R N 3.047 123.717 120.500 0.283 0.000 2.559 97 R HA 0.350 4.690 4.340 0.000 0.000 0.448 97 R C -1.463 174.853 176.300 0.025 0.000 0.953 97 R CA -0.544 55.637 56.100 0.134 0.000 1.086 97 R CB 0.267 30.575 30.300 0.014 0.000 1.491 97 R HN 0.532 nan 8.270 nan 0.000 0.597 98 Y N -0.057 120.333 120.300 0.150 0.000 2.287 98 Y HA 0.339 4.889 4.550 0.000 0.000 0.321 98 Y C -0.246 175.807 175.900 0.256 0.000 1.173 98 Y CA -1.276 56.925 58.100 0.168 0.000 1.124 98 Y CB 0.652 39.179 38.460 0.112 0.000 1.201 98 Y HN 0.100 nan 8.280 nan 0.000 0.421 99 H N 2.033 121.246 119.070 0.238 0.000 2.660 99 H HA 0.441 4.997 4.556 0.000 0.000 0.374 99 H C -0.453 175.006 175.328 0.219 0.000 1.291 99 H CA -0.253 55.947 56.048 0.255 0.000 1.437 99 H CB 0.952 30.834 29.762 0.201 0.000 1.509 99 H HN 0.700 nan 8.280 nan 0.000 0.614 100 I N 1.034 121.762 120.570 0.263 0.000 2.378 100 I HA 0.172 4.342 4.170 0.000 0.000 0.291 100 I C -0.718 175.474 176.117 0.126 0.000 0.992 100 I CA -0.853 60.538 61.300 0.151 0.000 1.154 100 I CB 0.899 38.929 38.000 0.050 0.000 1.315 100 I HN 0.197 nan 8.210 nan 0.000 0.448 101 V N 8.515 128.472 119.914 0.071 0.000 2.416 101 V HA 0.064 4.184 4.120 0.000 0.000 0.260 101 V C 1.224 177.308 176.094 -0.017 0.000 1.018 101 V CA 0.104 62.395 62.300 -0.015 0.000 1.120 101 V CB -0.743 30.971 31.823 -0.182 0.000 1.081 101 V HN 0.650 nan 8.190 nan 0.000 0.474 102 R N 3.905 124.428 120.500 0.038 0.000 4.739 102 R HA 0.173 4.513 4.340 0.000 0.000 0.203 102 R C 0.964 177.272 176.300 0.014 0.000 2.125 102 R CA 0.320 56.450 56.100 0.050 0.000 1.743 102 R CB -0.047 30.325 30.300 0.121 0.000 1.271 102 R HN 0.845 nan 8.270 nan 0.000 0.746 103 G N -0.127 108.644 108.800 -0.049 0.000 3.407 103 G HA2 0.246 4.206 3.960 0.000 0.000 0.187 103 G HA3 0.246 4.206 3.960 0.000 0.000 0.187 103 G C 0.160 175.003 174.900 -0.094 0.000 1.262 103 G CA -0.242 44.810 45.100 -0.081 0.000 0.808 103 G HN 0.126 nan 8.290 nan 0.000 0.687 104 V N -1.700 118.108 119.914 -0.176 0.000 3.388 104 V HA 0.271 4.391 4.120 0.000 0.000 0.301 104 V C 0.503 176.551 176.094 -0.077 0.000 1.160 104 V CA -0.083 62.117 62.300 -0.165 0.000 1.277 104 V CB -1.221 30.422 31.823 -0.299 0.000 1.018 104 V HN 0.937 nan 8.190 nan 0.000 0.504 105 Y N -1.043 119.248 120.300 -0.014 0.000 2.592 105 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 105 Y C 0.988 176.890 175.900 0.004 0.000 1.129 105 Y CA -0.108 57.989 58.100 -0.005 0.000 1.124 105 Y CB -1.146 37.310 38.460 -0.006 0.000 2.786 105 Y HN 0.724 nan 8.280 nan 0.000 0.394 106 D N 0.503 121.018 120.400 0.192 0.000 2.368 106 D HA 0.148 4.788 4.640 0.000 0.000 0.250 106 D C 1.179 177.542 176.300 0.105 0.000 1.142 106 D CA 0.929 54.994 54.000 0.108 0.000 0.925 106 D CB -0.433 40.413 40.800 0.077 0.000 0.896 106 D HN 0.550 nan 8.370 nan 0.000 0.525 107 A N 1.033 123.923 122.820 0.118 0.000 1.855 107 A HA 0.300 4.620 4.320 0.000 0.000 0.215 107 A C 1.149 178.772 177.584 0.065 0.000 1.191 107 A CA 1.035 53.119 52.037 0.079 0.000 0.613 107 A CB -0.429 18.599 19.000 0.048 0.000 0.829 107 A HN 0.567 nan 8.150 nan 0.000 0.442 108 A N -2.219 120.635 122.820 0.056 0.000 2.416 108 A HA 0.290 4.610 4.320 0.000 0.000 0.679 108 A C 0.864 178.473 177.584 0.041 0.000 0.152 108 A CA 0.463 52.526 52.037 0.045 0.000 0.074 108 A CB -1.710 17.317 19.000 0.046 0.000 3.935 108 A HN 2.136 nan 8.150 nan 0.000 0.542 109 G N 0.413 109.233 108.800 0.033 0.000 2.794 109 G HA2 0.511 4.471 3.960 0.000 0.000 0.249 109 G HA3 0.511 4.471 3.960 0.000 0.000 0.249 109 G C 0.369 175.293 174.900 0.040 0.000 1.236 109 G CA 0.051 45.174 45.100 0.039 0.000 0.880 109 G HN 1.922 nan 8.290 nan 0.000 0.586 110 V N 0.942 120.884 119.914 0.047 0.000 2.461 110 V HA 0.163 4.283 4.120 0.000 0.000 0.275 110 V C 0.611 176.712 176.094 0.012 0.000 1.047 110 V CA -0.505 61.809 62.300 0.023 0.000 0.955 110 V CB 1.087 32.913 31.823 0.005 0.000 0.988 110 V HN 0.630 nan 8.190 nan 0.000 0.471 111 K N 3.777 124.176 120.400 -0.000 0.000 2.382 111 K HA 0.168 4.488 4.320 0.000 0.000 0.275 111 K C 0.502 177.098 176.600 -0.007 0.000 1.009 111 K CA 0.322 56.607 56.287 -0.003 0.000 0.970 111 K CB 0.272 32.766 32.500 -0.010 0.000 0.934 111 K HN 0.898 nan 8.250 nan 0.000 0.479 112 D N 1.243 121.642 120.400 -0.001 0.000 4.744 112 D HA -0.288 4.352 4.640 0.000 0.000 0.141 112 D C -0.760 175.544 176.300 0.005 0.000 0.668 112 D CA 1.905 55.905 54.000 -0.001 0.000 1.194 112 D CB -0.612 40.182 40.800 -0.009 0.000 0.713 112 D HN 0.721 nan 8.370 nan 0.000 0.567 113 R N 0.901 121.400 120.500 -0.002 0.000 2.039 113 R HA -0.195 4.145 4.340 0.000 0.000 0.308 113 R C 0.012 176.329 176.300 0.027 0.000 1.157 113 R CA 1.890 57.996 56.100 0.010 0.000 1.130 113 R CB -0.812 29.501 30.300 0.022 0.000 3.108 113 R HN 0.564 nan 8.270 nan 0.000 0.505 114 K N 2.910 123.325 120.400 0.025 0.000 2.367 114 K HA 0.111 4.431 4.320 0.000 0.000 0.194 114 K C 0.597 177.219 176.600 0.036 0.000 1.027 114 K CA 0.465 56.768 56.287 0.027 0.000 1.075 114 K CB 0.399 32.910 32.500 0.018 0.000 0.845 114 K HN 0.541 nan 8.250 nan 0.000 0.529 115 K N 0.412 120.842 120.400 0.051 0.000 4.564 115 K HA 0.228 4.548 4.320 0.000 0.000 0.234 115 K C 0.256 176.908 176.600 0.086 0.000 1.062 115 K CA -0.448 55.876 56.287 0.061 0.000 1.948 115 K CB -0.121 32.416 32.500 0.061 0.000 2.935 115 K HN -0.278 nan 8.250 nan 0.000 0.681 116 S N 2.804 118.577 115.700 0.120 0.000 2.965 116 S HA -0.037 4.433 4.470 0.000 0.000 0.322 116 S C 0.880 175.580 174.600 0.167 0.000 1.010 116 S CA 0.321 58.600 58.200 0.133 0.000 1.797 116 S CB -0.529 62.785 63.200 0.190 0.000 1.410 116 S HN 0.278 nan 8.310 nan 0.000 0.640 117 R N 1.437 121.995 120.500 0.096 0.000 2.064 117 R HA 0.015 4.355 4.340 0.000 0.000 0.221 117 R C 2.443 178.776 176.300 0.054 0.000 1.136 117 R CA 0.901 57.057 56.100 0.094 0.000 0.980 117 R CB -0.558 29.779 30.300 0.061 0.000 0.876 117 R HN 0.437 nan 8.270 nan 0.000 0.437 118 S N 1.593 117.303 115.700 0.017 0.000 2.414 118 S HA -0.222 4.248 4.470 0.000 0.000 0.241 118 S C 0.791 175.372 174.600 -0.032 0.000 1.079 118 S CA 1.776 59.970 58.200 -0.009 0.000 1.087 118 S CB -0.381 62.807 63.200 -0.019 0.000 0.927 118 S HN 0.381 nan 8.310 nan 0.000 0.456 119 K N -1.166 119.187 120.400 -0.078 0.000 2.159 119 K HA 0.464 4.784 4.320 0.000 0.000 0.266 119 K C -0.480 176.030 176.600 -0.150 0.000 0.975 119 K CA -0.685 55.487 56.287 -0.193 0.000 0.865 119 K CB 0.923 33.208 32.500 -0.359 0.000 1.087 119 K HN 0.324 nan 8.250 nan 0.000 0.446 120 Y N 0.573 120.897 120.300 0.039 0.000 4.679 120 Y HA -0.253 4.297 4.550 0.000 0.000 0.306 120 Y C 0.693 176.605 175.900 0.021 0.000 0.935 120 Y CA 0.236 58.361 58.100 0.042 0.000 1.582 120 Y CB -1.442 37.045 38.460 0.045 0.000 0.884 120 Y HN 1.228 nan 8.280 nan 0.000 0.411 121 G N 1.351 110.231 108.800 0.133 0.000 3.284 121 G HA2 0.129 4.089 3.960 0.000 0.000 0.665 121 G HA3 0.129 4.089 3.960 0.000 0.000 0.665 121 G C -0.322 174.624 174.900 0.076 0.000 0.894 121 G CA 0.902 46.043 45.100 0.069 0.000 0.838 121 G HN 1.211 nan 8.290 nan 0.000 0.501 122 T N 2.738 117.323 114.554 0.051 0.000 4.021 122 T HA 0.292 4.642 4.350 0.000 0.000 0.284 122 T C 0.262 174.981 174.700 0.032 0.000 0.667 122 T CA -0.015 62.111 62.100 0.044 0.000 0.909 122 T CB -0.254 68.648 68.868 0.057 0.000 1.279 122 T HN 0.920 nan 8.240 nan 0.000 0.467 123 K N 2.815 123.227 120.400 0.021 0.000 2.508 123 K HA 0.031 4.351 4.320 0.000 0.000 0.273 123 K C 0.665 177.275 176.600 0.017 0.000 0.964 123 K CA -0.222 56.074 56.287 0.015 0.000 0.948 123 K CB 0.459 32.965 32.500 0.011 0.000 0.917 123 K HN 0.713 nan 8.250 nan 0.000 0.512 124 K N 2.550 122.959 120.400 0.014 0.000 2.295 124 K HA 0.041 4.361 4.320 0.000 0.000 0.270 124 K C -1.391 175.216 176.600 0.012 0.000 1.011 124 K CA -1.112 55.183 56.287 0.014 0.000 0.953 124 K CB 0.401 32.907 32.500 0.011 0.000 0.956 124 K HN 0.321 nan 8.250 nan 0.000 0.477 125 P HA -0.082 nan 4.420 nan 0.000 0.211 125 P C -0.508 176.797 177.300 0.008 0.000 1.158 125 P CA 1.271 64.377 63.100 0.010 0.000 0.704 125 P CB 0.138 31.843 31.700 0.010 0.000 0.618 126 K N -3.176 117.228 120.400 0.007 0.000 1.715 126 K HA -0.006 4.314 4.320 0.000 0.000 0.119 126 K C 0.123 176.726 176.600 0.005 0.000 2.136 126 K CA 0.606 56.896 56.287 0.006 0.000 0.984 126 K CB -1.822 30.681 32.500 0.005 0.000 2.256 126 K HN 0.457 nan 8.250 nan 0.000 0.370 127 E N 1.623 121.826 120.200 0.005 0.000 1.106 127 E HA -0.238 4.112 4.350 0.000 0.000 0.171 127 E C 0.251 176.854 176.600 0.004 0.000 0.785 127 E CA 0.558 56.961 56.400 0.005 0.000 0.392 127 E CB -1.404 28.300 29.700 0.006 0.000 1.053 127 E HN 0.447 nan 8.360 nan 0.000 0.238 128 A N 1.517 124.339 122.820 0.004 0.000 2.292 128 A HA 0.784 5.104 4.320 0.000 0.000 0.265 128 A C 0.531 178.116 177.584 0.003 0.000 1.133 128 A CA 0.271 52.310 52.037 0.003 0.000 0.807 128 A CB 0.793 19.795 19.000 0.003 0.000 1.102 128 A HN 1.346 nan 8.150 nan 0.000 0.502 129 A N 0.000 122.822 122.820 0.003 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486