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 2jjy_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFLAGKKILI TGLLSNKSIA YGIAKAMHRE GAELAFTYVG QFKDRVEKLC DATA SEQUENCE AEFNPAAVLP CDVISDQEIK DLFVELGKVW DGLDAIVHSI AFAPRDQLEG DATA SEQUENCE NFIDCVTREG FSIAHDISAY SFAALAKEGR SMMKNRNASM VALTYIGAEK DATA SEQUENCE AMPSYNTMGV AKASLEATVR YTALALGEDG IKVNAVSAGP IKXXXXXXXX DATA SEQUENCE XXXKMLDYNA MVSPLKKNVD IMEVGNTVAF LCSDMATGIT GEVVHVDAGY DATA SEQUENCE HCVSMGNVLL EHHHHHH 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.017 3.960 0.096 0.000 0.244 2 G C 0.000 174.845 174.900 -0.091 0.000 0.946 2 G CA 0.000 45.012 45.100 -0.146 0.000 0.502 3 F N 0.751 120.697 119.950 -0.006 0.000 2.771 3 F HA 0.360 4.931 4.527 0.072 0.000 0.299 3 F C 1.058 176.843 175.800 -0.025 0.000 1.177 3 F CA -0.140 57.858 58.000 -0.003 0.000 1.450 3 F CB 0.047 39.065 39.000 0.030 0.000 1.114 3 F HN 0.227 nan 8.300 nan 0.000 0.587 4 L N 0.971 122.148 121.223 -0.076 0.000 3.014 4 L HA 0.534 4.931 4.340 0.096 0.000 0.263 4 L C 0.860 177.675 176.870 -0.092 0.000 1.207 4 L CA -1.064 53.750 54.840 -0.042 0.000 1.017 4 L CB -0.695 41.279 42.059 -0.140 0.000 1.360 4 L HN 0.188 nan 8.230 nan 0.000 0.560 5 A N -0.590 122.181 122.820 -0.081 0.000 2.546 5 A HA 0.434 4.812 4.320 0.096 0.000 0.243 5 A C 1.618 179.150 177.584 -0.086 0.000 1.063 5 A CA 0.838 52.822 52.037 -0.089 0.000 0.757 5 A CB -0.396 18.565 19.000 -0.064 0.000 0.991 5 A HN 0.881 nan 8.150 nan 0.000 0.503 6 G N 1.890 110.628 108.800 -0.103 0.000 2.284 6 G HA2 -0.278 3.740 3.960 0.096 0.000 0.261 6 G HA3 -0.278 3.740 3.960 0.096 0.000 0.261 6 G C 0.418 175.217 174.900 -0.168 0.000 0.997 6 G CA 0.792 45.821 45.100 -0.118 0.000 0.621 6 G HN 0.875 nan 8.290 nan 0.000 0.534 7 K N 0.913 121.217 120.400 -0.159 0.000 2.401 7 K HA 0.328 4.705 4.320 0.096 0.000 0.278 7 K C 0.088 176.505 176.600 -0.306 0.000 1.018 7 K CA 0.245 56.413 56.287 -0.199 0.000 0.981 7 K CB 0.581 33.003 32.500 -0.130 0.000 0.933 7 K HN 0.207 nan 8.250 nan 0.000 0.477 8 K N 3.560 123.671 120.400 -0.482 0.000 2.292 8 K HA 0.333 4.711 4.320 0.096 0.000 0.270 8 K C -0.420 175.870 176.600 -0.516 0.000 1.062 8 K CA -0.109 55.635 56.287 -0.905 0.000 0.916 8 K CB 0.609 32.051 32.500 -1.762 0.000 1.166 8 K HN 0.381 nan 8.250 nan 0.000 0.458 9 I N 3.742 124.190 120.570 -0.203 0.000 2.474 9 I HA 0.312 4.539 4.170 0.096 0.000 0.294 9 I C -0.951 175.239 176.117 0.122 0.000 1.005 9 I CA -1.288 60.000 61.300 -0.021 0.000 1.113 9 I CB 1.672 39.636 38.000 -0.060 0.000 1.289 9 I HN 0.368 nan 8.210 nan 0.000 0.436 10 L N 7.584 128.863 121.223 0.094 0.000 2.296 10 L HA 0.609 5.007 4.340 0.096 0.000 0.286 10 L C -0.979 175.838 176.870 -0.088 0.000 1.023 10 L CA -0.001 54.835 54.840 -0.006 0.000 0.812 10 L CB 1.018 43.089 42.059 0.020 0.000 1.223 10 L HN 0.397 nan 8.230 nan 0.000 0.421 11 I N 4.330 124.775 120.570 -0.208 0.000 2.404 11 I HA 0.419 4.647 4.170 0.096 0.000 0.293 11 I C 0.182 176.315 176.117 0.027 0.000 0.992 11 I CA -0.510 60.736 61.300 -0.091 0.000 1.149 11 I CB 1.993 39.927 38.000 -0.109 0.000 1.315 11 I HN 0.711 nan 8.210 nan 0.000 0.446 12 T N 0.763 115.340 114.554 0.038 0.000 2.948 12 T HA 0.626 5.034 4.350 0.096 0.000 0.285 12 T C 0.905 175.630 174.700 0.041 0.000 1.019 12 T CA 0.033 62.150 62.100 0.028 0.000 1.013 12 T CB 1.749 70.588 68.868 -0.048 0.000 1.117 12 T HN 1.018 nan 8.240 nan 0.000 0.533 13 G N -0.052 108.756 108.800 0.013 0.000 2.148 13 G HA2 -0.195 3.823 3.960 0.096 0.000 0.254 13 G HA3 -0.195 3.823 3.960 0.096 0.000 0.254 13 G C -0.105 174.813 174.900 0.029 0.000 0.981 13 G CA 0.141 45.240 45.100 -0.003 0.000 0.670 13 G HN 1.080 nan 8.290 nan 0.000 0.528 14 L N 0.361 121.631 121.223 0.077 0.000 2.325 14 L HA 0.709 5.107 4.340 0.096 0.000 0.284 14 L C 1.091 177.958 176.870 -0.004 0.000 1.089 14 L CA 0.020 54.907 54.840 0.080 0.000 0.836 14 L CB 0.865 42.999 42.059 0.125 0.000 1.184 14 L HN 0.091 nan 8.230 nan 0.000 0.444 15 L N 3.178 124.379 121.223 -0.037 0.000 2.624 15 L HA 0.386 4.783 4.340 0.096 0.000 0.222 15 L C 0.686 177.506 176.870 -0.083 0.000 1.046 15 L CA 0.791 55.561 54.840 -0.116 0.000 0.872 15 L CB 0.355 42.308 42.059 -0.178 0.000 1.190 15 L HN 0.800 nan 8.230 nan 0.000 0.487 16 S N -3.020 112.640 115.700 -0.067 0.000 2.705 16 S HA 0.300 4.827 4.470 0.096 0.000 0.280 16 S C 0.499 174.965 174.600 -0.224 0.000 1.174 16 S CA -0.589 57.544 58.200 -0.111 0.000 0.823 16 S CB 0.689 63.829 63.200 -0.100 0.000 1.162 16 S HN -0.032 nan 8.310 nan 0.000 0.487 17 N N 1.255 119.736 118.700 -0.366 0.000 2.049 17 N HA -0.130 4.668 4.740 0.096 0.000 0.198 17 N C 1.155 176.348 175.510 -0.527 0.000 1.030 17 N CA 1.651 54.289 53.050 -0.688 0.000 0.870 17 N CB -0.498 37.750 38.487 -0.398 0.000 1.045 17 N HN 0.506 nan 8.380 nan 0.000 0.434 18 K N 0.714 120.977 120.400 -0.228 0.000 2.366 18 K HA 0.138 4.515 4.320 0.096 0.000 0.198 18 K C 0.521 177.109 176.600 -0.020 0.000 1.044 18 K CA -0.018 56.211 56.287 -0.096 0.000 0.973 18 K CB -0.456 32.006 32.500 -0.063 0.000 0.767 18 K HN 0.009 nan 8.250 nan 0.000 0.475 19 S N 1.410 117.104 115.700 -0.011 0.000 2.558 19 S HA 0.005 4.532 4.470 0.096 0.000 0.291 19 S C 1.770 176.440 174.600 0.117 0.000 1.306 19 S CA -0.171 58.060 58.200 0.052 0.000 1.056 19 S CB 0.291 63.528 63.200 0.061 0.000 0.836 19 S HN 0.107 nan 8.310 nan 0.000 0.504 20 I N 2.663 123.286 120.570 0.088 0.000 2.151 20 I HA -0.311 3.916 4.170 0.096 0.000 0.243 20 I C 2.522 178.713 176.117 0.123 0.000 1.080 20 I CA 1.629 62.989 61.300 0.099 0.000 1.339 20 I CB -0.550 37.493 38.000 0.073 0.000 1.039 20 I HN 0.830 nan 8.210 nan 0.000 0.409 21 A N -0.013 122.879 122.820 0.120 0.000 1.958 21 A HA -0.325 4.052 4.320 0.096 0.000 0.221 21 A C 2.241 179.915 177.584 0.150 0.000 1.178 21 A CA 1.950 54.065 52.037 0.130 0.000 0.642 21 A CB -1.149 17.937 19.000 0.143 0.000 0.816 21 A HN 0.561 nan 8.150 nan 0.000 0.453 22 Y N 0.566 120.905 120.300 0.067 0.000 2.070 22 Y HA -0.127 4.480 4.550 0.095 0.000 0.280 22 Y C 2.556 178.499 175.900 0.072 0.000 1.148 22 Y CA 1.811 59.967 58.100 0.094 0.000 1.125 22 Y CB -0.931 37.595 38.460 0.110 0.000 0.975 22 Y HN 0.251 nan 8.280 nan 0.000 0.492 23 G N 0.848 109.773 108.800 0.207 0.000 2.529 23 G HA2 -0.327 3.690 3.960 0.096 0.000 0.219 23 G HA3 -0.327 3.690 3.960 0.096 0.000 0.219 23 G C 1.743 176.643 174.900 -0.000 0.000 1.177 23 G CA 1.739 46.899 45.100 0.100 0.000 0.773 23 G HN 0.521 nan 8.290 nan 0.000 0.573 24 I N 1.480 122.060 120.570 0.017 0.000 2.087 24 I HA -0.314 3.914 4.170 0.096 0.000 0.240 24 I C 3.352 179.399 176.117 -0.117 0.000 1.054 24 I CA 1.516 62.810 61.300 -0.011 0.000 1.311 24 I CB -0.655 37.359 38.000 0.023 0.000 1.024 24 I HN 0.294 nan 8.210 nan 0.000 0.402 25 A N 0.631 123.310 122.820 -0.235 0.000 1.858 25 A HA -0.275 4.102 4.320 0.096 0.000 0.216 25 A C 2.319 179.542 177.584 -0.603 0.000 1.190 25 A CA 2.172 53.892 52.037 -0.527 0.000 0.617 25 A CB -0.607 17.864 19.000 -0.881 0.000 0.827 25 A HN 0.287 nan 8.150 nan 0.000 0.443 26 K N -0.188 119.900 120.400 -0.520 0.000 2.059 26 K HA -0.159 4.219 4.320 0.096 0.000 0.212 26 K C 2.093 178.665 176.600 -0.046 0.000 1.050 26 K CA 1.749 57.944 56.287 -0.153 0.000 0.927 26 K CB -0.472 31.956 32.500 -0.120 0.000 0.714 26 K HN 0.418 nan 8.250 nan 0.000 0.447 27 A N 0.406 123.189 122.820 -0.063 0.000 1.845 27 A HA -0.200 4.178 4.320 0.096 0.000 0.215 27 A C 2.217 179.759 177.584 -0.069 0.000 1.195 27 A CA 2.064 54.087 52.037 -0.025 0.000 0.616 27 A CB -0.580 18.432 19.000 0.020 0.000 0.832 27 A HN 0.345 nan 8.150 nan 0.000 0.443 28 M N -1.560 117.989 119.600 -0.085 0.000 2.149 28 M HA -0.189 4.348 4.480 0.096 0.000 0.261 28 M C 2.289 178.531 176.300 -0.096 0.000 1.064 28 M CA 1.819 57.056 55.300 -0.105 0.000 1.102 28 M CB -0.674 31.869 32.600 -0.096 0.000 1.369 28 M HN 0.637 nan 8.290 nan 0.000 0.408 29 H N 0.280 119.266 119.070 -0.139 0.000 2.353 29 H HA -0.132 4.478 4.556 0.090 0.000 0.300 29 H C 2.220 177.524 175.328 -0.040 0.000 1.090 29 H CA 1.666 57.690 56.048 -0.041 0.000 1.327 29 H CB -0.036 29.787 29.762 0.101 0.000 1.383 29 H HN 0.318 nan 8.280 nan 0.000 0.508 30 R N 0.609 121.103 120.500 -0.010 0.000 2.105 30 R HA -0.099 4.298 4.340 0.096 0.000 0.239 30 R C 1.000 177.183 176.300 -0.194 0.000 1.135 30 R CA 1.418 57.475 56.100 -0.071 0.000 0.967 30 R CB 0.136 30.417 30.300 -0.031 0.000 0.861 30 R HN 0.288 nan 8.270 nan 0.000 0.442 31 E N -0.624 119.403 120.200 -0.288 0.000 2.403 31 E HA 0.083 4.491 4.350 0.096 0.000 0.188 31 E C 0.632 177.036 176.600 -0.327 0.000 1.056 31 E CA 0.598 56.731 56.400 -0.444 0.000 0.892 31 E CB 0.736 29.888 29.700 -0.913 0.000 1.049 31 E HN 0.620 nan 8.360 nan 0.000 0.465 32 G N 1.186 109.825 108.800 -0.269 0.000 2.143 32 G HA2 -0.322 3.695 3.960 0.096 0.000 0.249 32 G HA3 -0.322 3.695 3.960 0.096 0.000 0.249 32 G C 0.590 175.377 174.900 -0.188 0.000 0.981 32 G CA 0.200 45.165 45.100 -0.225 0.000 0.665 32 G HN 0.525 nan 8.290 nan 0.000 0.528 33 A N -0.311 122.401 122.820 -0.180 0.000 2.466 33 A HA 0.554 4.931 4.320 0.096 0.000 0.238 33 A C 0.524 178.064 177.584 -0.075 0.000 1.074 33 A CA 0.682 52.643 52.037 -0.126 0.000 0.774 33 A CB 0.379 19.315 19.000 -0.106 0.000 1.015 33 A HN 0.553 nan 8.150 nan 0.000 0.498 34 E N 0.782 120.940 120.200 -0.069 0.000 2.191 34 E HA 0.592 4.999 4.350 0.096 0.000 0.278 34 E C -1.374 175.298 176.600 0.122 0.000 0.972 34 E CA -0.312 56.114 56.400 0.043 0.000 0.804 34 E CB 0.768 30.470 29.700 0.004 0.000 1.110 34 E HN 0.583 nan 8.360 nan 0.000 0.394 35 L N 2.380 123.743 121.223 0.233 0.000 2.381 35 L HA 0.729 5.126 4.340 0.096 0.000 0.268 35 L C -0.479 176.391 176.870 0.000 0.000 0.997 35 L CA -0.816 54.065 54.840 0.069 0.000 0.818 35 L CB 2.001 43.938 42.059 -0.202 0.000 1.310 35 L HN 0.553 nan 8.230 nan 0.000 0.416 36 A N 1.905 124.590 122.820 -0.226 0.000 2.350 36 A HA 0.939 5.317 4.320 0.096 0.000 0.318 36 A C -1.397 175.800 177.584 -0.646 0.000 1.132 36 A CA -0.368 51.409 52.037 -0.433 0.000 0.811 36 A CB 1.220 19.836 19.000 -0.640 0.000 1.313 36 A HN 0.511 nan 8.150 nan 0.000 0.454 37 F N -0.457 119.455 119.950 -0.063 0.000 2.588 37 F HA 0.601 5.184 4.527 0.093 0.000 0.310 37 F C 0.638 176.418 175.800 -0.034 0.000 1.082 37 F CA -0.226 57.767 58.000 -0.013 0.000 0.929 37 F CB 2.878 41.914 39.000 0.060 0.000 1.254 37 F HN 0.698 nan 8.300 nan 0.000 0.455 38 T N -0.670 113.997 114.554 0.189 0.000 2.932 38 T HA 0.783 5.191 4.350 0.096 0.000 0.289 38 T C -1.230 173.551 174.700 0.135 0.000 1.039 38 T CA -0.641 61.481 62.100 0.038 0.000 1.024 38 T CB 1.914 70.739 68.868 -0.072 0.000 1.090 38 T HN 0.622 nan 8.240 nan 0.000 0.496 39 Y N -0.524 119.796 120.300 0.034 0.000 2.588 39 Y HA 0.807 5.413 4.550 0.094 0.000 0.343 39 Y C -1.335 174.592 175.900 0.045 0.000 1.065 39 Y CA -1.694 56.430 58.100 0.039 0.000 1.038 39 Y CB 1.334 39.846 38.460 0.086 0.000 1.297 39 Y HN 0.674 nan 8.280 nan 0.000 0.467 40 V N 3.042 123.116 119.914 0.267 0.000 2.540 40 V HA 0.885 5.062 4.120 0.096 0.000 0.302 40 V C 0.312 176.653 176.094 0.412 0.000 1.035 40 V CA 0.418 62.836 62.300 0.196 0.000 0.873 40 V CB 0.701 32.560 31.823 0.060 0.000 0.992 40 V HN 1.940 nan 8.190 nan 0.000 0.428 41 G N 5.850 114.833 108.800 0.305 0.000 2.523 41 G HA2 -0.230 3.787 3.960 0.096 0.000 0.271 41 G HA3 -0.230 3.787 3.960 0.096 0.000 0.271 41 G C 0.194 175.230 174.900 0.226 0.000 1.146 41 G CA 0.456 45.706 45.100 0.251 0.000 0.961 41 G HN 0.975 nan 8.290 nan 0.000 0.549 42 Q N 0.498 120.302 119.800 0.006 0.000 2.217 42 Q HA 0.387 4.784 4.340 0.096 0.000 0.226 42 Q C 1.109 176.889 176.000 -0.366 0.000 0.875 42 Q CA 0.102 55.791 55.803 -0.188 0.000 0.974 42 Q CB 0.105 28.674 28.738 -0.281 0.000 1.079 42 Q HN 0.540 nan 8.270 nan 0.000 0.463 43 F N 0.067 119.959 119.950 -0.096 0.000 2.692 43 F HA 0.146 4.735 4.527 0.103 0.000 0.303 43 F C 2.017 177.517 175.800 -0.501 0.000 1.114 43 F CA -0.025 57.861 58.000 -0.189 0.000 1.361 43 F CB 0.231 39.200 39.000 -0.051 0.000 1.063 43 F HN 0.041 nan 8.300 nan 0.000 0.550 44 K N 0.835 120.772 120.400 -0.772 0.000 2.059 44 K HA -0.285 4.092 4.320 0.096 0.000 0.212 44 K C 1.811 178.157 176.600 -0.424 0.000 1.050 44 K CA 2.334 57.992 56.287 -1.049 0.000 0.927 44 K CB -0.191 31.881 32.500 -0.713 0.000 0.714 44 K HN 0.191 nan 8.250 nan 0.000 0.447 45 D N -0.052 120.191 120.400 -0.261 0.000 2.075 45 D HA -0.136 4.561 4.640 0.096 0.000 0.196 45 D C 2.035 178.274 176.300 -0.101 0.000 0.985 45 D CA 1.286 55.195 54.000 -0.152 0.000 0.834 45 D CB -0.122 40.602 40.800 -0.127 0.000 0.987 45 D HN 0.157 nan 8.370 nan 0.000 0.452 46 R N -0.243 120.222 120.500 -0.059 0.000 2.189 46 R HA -0.210 4.188 4.340 0.096 0.000 0.252 46 R C 2.275 178.567 176.300 -0.014 0.000 1.134 46 R CA 2.224 58.329 56.100 0.009 0.000 0.954 46 R CB -0.567 29.828 30.300 0.160 0.000 0.890 46 R HN 0.156 nan 8.270 nan 0.000 0.443 47 V N 0.289 120.192 119.914 -0.019 0.000 2.453 47 V HA -0.157 4.021 4.120 0.096 0.000 0.247 47 V C 2.079 178.124 176.094 -0.082 0.000 1.048 47 V CA 1.875 64.149 62.300 -0.042 0.000 1.049 47 V CB -0.451 31.382 31.823 0.017 0.000 0.672 47 V HN 0.407 nan 8.190 nan 0.000 0.457 48 E N 0.158 120.307 120.200 -0.086 0.000 2.051 48 E HA -0.228 4.180 4.350 0.096 0.000 0.192 48 E C 2.307 178.861 176.600 -0.078 0.000 0.991 48 E CA 1.229 57.588 56.400 -0.067 0.000 0.799 48 E CB -0.102 29.557 29.700 -0.068 0.000 0.748 48 E HN 0.525 nan 8.360 nan 0.000 0.449 49 K N 0.394 120.746 120.400 -0.079 0.000 2.211 49 K HA -0.068 4.309 4.320 0.096 0.000 0.203 49 K C 2.173 178.714 176.600 -0.098 0.000 1.050 49 K CA 0.470 56.709 56.287 -0.079 0.000 0.945 49 K CB 0.013 32.473 32.500 -0.066 0.000 0.732 49 K HN 0.159 nan 8.250 nan 0.000 0.451 50 L N 0.650 121.814 121.223 -0.099 0.000 2.179 50 L HA -0.122 4.275 4.340 0.096 0.000 0.208 50 L C 2.221 178.998 176.870 -0.156 0.000 1.096 50 L CA 0.993 55.775 54.840 -0.097 0.000 0.779 50 L CB -0.011 42.010 42.059 -0.064 0.000 0.922 50 L HN 0.358 nan 8.230 nan 0.000 0.443 51 C N -2.681 116.489 119.300 -0.218 0.000 2.974 51 C HA 0.462 4.979 4.460 0.096 0.000 0.282 51 C C 2.591 177.450 174.990 -0.219 0.000 1.292 51 C CA -0.454 58.383 59.018 -0.301 0.000 1.710 51 C CB -0.768 26.532 27.740 -0.733 0.000 2.036 51 C HN 0.407 nan 8.230 nan 0.000 0.629 52 A N 2.713 125.421 122.820 -0.186 0.000 1.958 52 A HA -0.259 4.118 4.320 0.096 0.000 0.221 52 A C 2.213 179.679 177.584 -0.197 0.000 1.178 52 A CA 2.198 54.157 52.037 -0.130 0.000 0.642 52 A CB -0.803 18.131 19.000 -0.110 0.000 0.816 52 A HN 0.903 nan 8.150 nan 0.000 0.453 53 E N -1.416 118.547 120.200 -0.396 0.000 2.409 53 E HA -0.084 4.323 4.350 0.096 0.000 0.198 53 E C 0.903 177.120 176.600 -0.639 0.000 1.024 53 E CA 0.884 56.977 56.400 -0.512 0.000 0.861 53 E CB -0.426 28.891 29.700 -0.637 0.000 0.788 53 E HN 0.720 nan 8.360 nan 0.000 0.521 54 F N 0.819 120.633 119.950 -0.226 0.000 2.653 54 F HA 0.289 4.891 4.527 0.124 0.000 0.304 54 F C -0.332 175.449 175.800 -0.032 0.000 1.092 54 F CA -0.802 56.979 58.000 -0.366 0.000 1.279 54 F CB -0.185 38.808 39.000 -0.011 0.000 1.044 54 F HN -0.185 nan 8.300 nan 0.000 0.564 55 N N 1.197 119.977 118.700 0.133 0.000 2.629 55 N HA -0.164 4.633 4.740 0.096 0.000 0.278 55 N C -2.759 172.906 175.510 0.259 0.000 1.102 55 N CA -0.123 53.037 53.050 0.184 0.000 0.759 55 N CB -0.952 37.654 38.487 0.198 0.000 0.911 55 N HN 0.145 nan 8.380 nan 0.000 0.553 56 P HA 0.125 nan 4.420 nan 0.000 0.275 56 P C 0.374 177.779 177.300 0.175 0.000 1.228 56 P CA -0.275 63.014 63.100 0.315 0.000 0.786 56 P CB 1.147 33.114 31.700 0.445 0.000 0.927 57 A N 2.172 125.068 122.820 0.127 0.000 1.968 57 A HA 0.374 4.752 4.320 0.096 0.000 0.217 57 A C 1.009 178.517 177.584 -0.126 0.000 1.169 57 A CA 1.552 53.611 52.037 0.036 0.000 0.638 57 A CB -0.544 18.525 19.000 0.116 0.000 0.812 57 A HN 0.807 nan 8.150 nan 0.000 0.446 58 A N -2.107 120.621 122.820 -0.154 0.000 2.599 58 A HA 0.547 4.924 4.320 0.096 0.000 0.294 58 A C -1.472 176.097 177.584 -0.024 0.000 1.055 58 A CA -0.310 51.644 52.037 -0.139 0.000 0.683 58 A CB 0.812 19.633 19.000 -0.297 0.000 1.278 58 A HN 0.510 nan 8.150 nan 0.000 0.412 59 V N 2.239 122.181 119.914 0.047 0.000 2.349 59 V HA 0.526 4.704 4.120 0.096 0.000 0.284 59 V C -0.631 175.565 176.094 0.170 0.000 1.014 59 V CA -0.098 62.301 62.300 0.165 0.000 0.826 59 V CB 0.854 32.807 31.823 0.216 0.000 1.009 59 V HN 0.694 nan 8.190 nan 0.000 0.431 60 L N 7.207 128.441 121.223 0.018 0.000 2.386 60 L HA 0.606 5.004 4.340 0.096 0.000 0.271 60 L C -2.465 174.073 176.870 -0.553 0.000 0.993 60 L CA -1.956 52.768 54.840 -0.194 0.000 0.819 60 L CB 3.356 45.286 42.059 -0.215 0.000 1.294 60 L HN 0.371 nan 8.230 nan 0.000 0.414 61 P HA 0.063 nan 4.420 nan 0.000 0.276 61 P C -0.907 176.146 177.300 -0.413 0.000 1.243 61 P CA -0.264 62.311 63.100 -0.875 0.000 0.768 61 P CB 1.008 32.403 31.700 -0.508 0.000 0.856 62 C N 4.626 123.727 119.300 -0.332 0.000 3.027 62 C HA 0.245 4.763 4.460 0.096 0.000 0.350 62 C C -0.744 174.192 174.990 -0.090 0.000 1.042 62 C CA -0.634 58.287 59.018 -0.161 0.000 1.350 62 C CB -0.422 27.233 27.740 -0.142 0.000 1.809 62 C HN 0.589 nan 8.230 nan 0.000 0.513 63 D N 2.986 123.357 120.400 -0.049 0.000 2.295 63 D HA 0.217 4.915 4.640 0.096 0.000 0.248 63 D C 1.191 177.505 176.300 0.023 0.000 1.154 63 D CA -0.149 53.847 54.000 -0.006 0.000 0.857 63 D CB 1.719 42.522 40.800 0.006 0.000 1.117 63 D HN 0.619 nan 8.370 nan 0.000 0.468 64 V N 2.561 122.502 119.914 0.044 0.000 3.573 64 V HA 0.038 4.216 4.120 0.096 0.000 0.270 64 V C 2.118 178.287 176.094 0.126 0.000 1.221 64 V CA 0.351 62.706 62.300 0.091 0.000 1.163 64 V CB -0.874 31.014 31.823 0.110 0.000 0.847 64 V HN 0.564 nan 8.190 nan 0.000 0.468 65 I N 1.338 121.964 120.570 0.093 0.000 2.226 65 I HA -0.118 4.110 4.170 0.096 0.000 0.245 65 I C 1.719 177.887 176.117 0.085 0.000 1.100 65 I CA 1.826 63.179 61.300 0.089 0.000 1.374 65 I CB -0.021 38.011 38.000 0.055 0.000 1.057 65 I HN 0.470 nan 8.210 nan 0.000 0.413 66 S N 0.472 116.214 115.700 0.070 0.000 2.438 66 S HA 0.073 4.600 4.470 0.096 0.000 0.293 66 S C 0.802 175.448 174.600 0.076 0.000 1.141 66 S CA -0.796 57.440 58.200 0.060 0.000 1.080 66 S CB 0.725 63.949 63.200 0.039 0.000 0.978 66 S HN 0.133 nan 8.310 nan 0.000 0.479 67 D N 3.691 124.138 120.400 0.079 0.000 2.133 67 D HA -0.197 4.500 4.640 0.096 0.000 0.195 67 D C 1.784 178.126 176.300 0.069 0.000 0.997 67 D CA 1.768 55.820 54.000 0.087 0.000 0.840 67 D CB -0.135 40.709 40.800 0.073 0.000 0.947 67 D HN 0.890 nan 8.370 nan 0.000 0.452 68 Q N 1.091 120.922 119.800 0.051 0.000 2.096 68 Q HA -0.176 4.221 4.340 0.096 0.000 0.204 68 Q C 1.801 177.824 176.000 0.039 0.000 0.982 68 Q CA 1.513 57.340 55.803 0.041 0.000 0.850 68 Q CB -0.029 28.726 28.738 0.029 0.000 0.901 68 Q HN 0.273 nan 8.270 nan 0.000 0.422 69 E N -0.054 120.166 120.200 0.034 0.000 2.150 69 E HA -0.124 4.283 4.350 0.096 0.000 0.193 69 E C 2.004 178.621 176.600 0.028 0.000 0.985 69 E CA 1.208 57.615 56.400 0.012 0.000 0.814 69 E CB -0.034 29.662 29.700 -0.006 0.000 0.752 69 E HN 0.545 nan 8.360 nan 0.000 0.466 70 I N 0.814 121.430 120.570 0.078 0.000 2.353 70 I HA -0.203 4.025 4.170 0.096 0.000 0.248 70 I C 2.563 178.821 176.117 0.235 0.000 1.119 70 I CA 0.839 62.230 61.300 0.153 0.000 1.417 70 I CB -0.158 37.933 38.000 0.153 0.000 1.078 70 I HN -0.018 nan 8.210 nan 0.000 0.421 71 K N 0.919 121.407 120.400 0.146 0.000 2.001 71 K HA -0.178 4.200 4.320 0.096 0.000 0.208 71 K C 1.659 178.343 176.600 0.139 0.000 1.048 71 K CA 1.631 58.002 56.287 0.140 0.000 0.932 71 K CB -0.049 32.495 32.500 0.075 0.000 0.715 71 K HN 0.181 nan 8.250 nan 0.000 0.437 72 D N 1.349 121.794 120.400 0.074 0.000 2.221 72 D HA -0.186 4.511 4.640 0.096 0.000 0.204 72 D C 1.810 178.109 176.300 -0.002 0.000 0.982 72 D CA 0.481 54.501 54.000 0.032 0.000 0.857 72 D CB -0.139 40.664 40.800 0.004 0.000 0.934 72 D HN 0.190 nan 8.370 nan 0.000 0.475 73 L N -0.420 120.792 121.223 -0.019 0.000 1.971 73 L HA -0.249 4.148 4.340 0.096 0.000 0.215 73 L C 2.084 178.789 176.870 -0.276 0.000 1.072 73 L CA 1.567 56.286 54.840 -0.200 0.000 0.758 73 L CB -0.244 41.622 42.059 -0.322 0.000 0.889 73 L HN -0.015 nan 8.230 nan 0.000 0.433 74 F N -1.521 118.404 119.950 -0.041 0.000 2.293 74 F HA -0.116 4.462 4.527 0.086 0.000 0.297 74 F C 2.307 178.095 175.800 -0.019 0.000 1.089 74 F CA 0.692 58.677 58.000 -0.025 0.000 1.377 74 F CB -0.599 38.394 39.000 -0.013 0.000 1.051 74 F HN -0.162 nan 8.300 nan 0.000 0.511 75 V N 0.018 120.014 119.914 0.136 0.000 2.332 75 V HA -0.261 3.916 4.120 0.096 0.000 0.248 75 V C 2.373 178.478 176.094 0.020 0.000 1.055 75 V CA 1.870 64.212 62.300 0.070 0.000 1.038 75 V CB -0.393 31.458 31.823 0.048 0.000 0.651 75 V HN 0.249 nan 8.190 nan 0.000 0.450 76 E N -0.478 119.705 120.200 -0.027 0.000 2.046 76 E HA -0.148 4.260 4.350 0.096 0.000 0.190 76 E C 2.106 178.636 176.600 -0.116 0.000 0.982 76 E CA 0.841 57.198 56.400 -0.073 0.000 0.800 76 E CB -0.523 29.115 29.700 -0.103 0.000 0.756 76 E HN 0.381 nan 8.360 nan 0.000 0.449 77 L N 0.865 121.988 121.223 -0.167 0.000 2.079 77 L HA -0.066 4.331 4.340 0.096 0.000 0.210 77 L C 2.156 178.981 176.870 -0.075 0.000 1.081 77 L CA 2.038 56.734 54.840 -0.240 0.000 0.752 77 L CB -1.044 40.846 42.059 -0.282 0.000 0.896 77 L HN 0.178 nan 8.230 nan 0.000 0.433 78 G N -1.517 107.301 108.800 0.030 0.000 2.471 78 G HA2 -0.234 3.784 3.960 0.096 0.000 0.219 78 G HA3 -0.234 3.784 3.960 0.096 0.000 0.219 78 G C 1.679 176.618 174.900 0.064 0.000 1.125 78 G CA 0.459 45.615 45.100 0.094 0.000 0.775 78 G HN 0.377 nan 8.290 nan 0.000 0.548 79 K N -0.218 120.191 120.400 0.016 0.000 2.365 79 K HA 0.050 4.428 4.320 0.096 0.000 0.199 79 K C 2.321 178.934 176.600 0.021 0.000 1.045 79 K CA 1.150 57.445 56.287 0.012 0.000 0.962 79 K CB 0.173 32.667 32.500 -0.010 0.000 0.759 79 K HN 0.402 nan 8.250 nan 0.000 0.469 80 V N -3.547 116.371 119.914 0.007 0.000 3.572 80 V HA 0.226 4.403 4.120 0.096 0.000 0.260 80 V C -0.399 175.850 176.094 0.258 0.000 1.324 80 V CA -0.402 61.915 62.300 0.029 0.000 1.068 80 V CB 0.197 31.931 31.823 -0.148 0.000 0.837 80 V HN 0.103 nan 8.190 nan 0.000 0.450 81 W N 3.262 124.562 121.300 -0.000 0.000 2.554 81 W HA 0.501 5.209 4.660 0.081 0.000 0.324 81 W C 0.941 177.464 176.519 0.006 0.000 1.018 81 W CA -1.232 56.112 57.345 -0.001 0.000 1.243 81 W CB 1.518 30.973 29.460 -0.009 0.000 1.345 81 W HN 0.373 nan 8.180 nan 0.000 0.441 82 D N 1.362 121.865 120.400 0.172 0.000 2.154 82 D HA -0.138 4.560 4.640 0.096 0.000 0.190 82 D C 0.824 177.174 176.300 0.083 0.000 1.003 82 D CA 2.147 56.200 54.000 0.088 0.000 0.849 82 D CB 0.043 40.861 40.800 0.030 0.000 0.942 82 D HN 0.383 nan 8.370 nan 0.000 0.446 83 G N -0.769 108.063 108.800 0.053 0.000 2.870 83 G HA2 0.528 4.546 3.960 0.096 0.000 0.299 83 G HA3 0.528 4.546 3.960 0.096 0.000 0.299 83 G C -1.897 173.021 174.900 0.031 0.000 1.324 83 G CA -0.331 44.800 45.100 0.051 0.000 0.808 83 G HN 0.359 nan 8.290 nan 0.000 0.535 84 L N -0.858 120.379 121.223 0.024 0.000 2.445 84 L HA 0.668 5.066 4.340 0.096 0.000 0.262 84 L C -0.437 176.408 176.870 -0.042 0.000 0.974 84 L CA -0.576 54.273 54.840 0.015 0.000 0.822 84 L CB 2.288 44.466 42.059 0.199 0.000 1.339 84 L HN 0.516 nan 8.230 nan 0.000 0.409 85 D N 2.435 122.774 120.400 -0.102 0.000 2.431 85 D HA 0.393 5.090 4.640 0.096 0.000 0.235 85 D C -0.074 176.198 176.300 -0.046 0.000 0.980 85 D CA 0.980 54.926 54.000 -0.090 0.000 0.912 85 D CB 0.988 41.703 40.800 -0.141 0.000 1.056 85 D HN 0.585 nan 8.370 nan 0.000 0.494 86 A N 0.264 123.069 122.820 -0.026 0.000 2.515 86 A HA 0.726 5.104 4.320 0.096 0.000 0.296 86 A C -1.343 176.264 177.584 0.037 0.000 1.094 86 A CA -0.526 51.511 52.037 0.001 0.000 0.718 86 A CB 1.676 20.671 19.000 -0.009 0.000 1.307 86 A HN 0.032 nan 8.150 nan 0.000 0.408 87 I N 1.170 121.764 120.570 0.040 0.000 2.478 87 I HA 0.366 4.594 4.170 0.096 0.000 0.287 87 I C -1.027 175.135 176.117 0.075 0.000 1.042 87 I CA -0.874 60.460 61.300 0.057 0.000 1.067 87 I CB 2.096 40.127 38.000 0.051 0.000 1.233 87 I HN 0.293 nan 8.210 nan 0.000 0.431 88 V N 5.353 125.312 119.914 0.076 0.000 2.350 88 V HA 0.217 4.394 4.120 0.096 0.000 0.276 88 V C 0.039 176.226 176.094 0.155 0.000 1.028 88 V CA -0.487 61.882 62.300 0.114 0.000 0.860 88 V CB 1.008 32.872 31.823 0.069 0.000 0.990 88 V HN 0.613 nan 8.190 nan 0.000 0.453 89 H N 4.258 123.414 119.070 0.145 0.000 2.641 89 H HA 0.353 4.951 4.556 0.069 0.000 0.295 89 H C -0.299 175.118 175.328 0.148 0.000 1.070 89 H CA -0.013 56.140 56.048 0.175 0.000 1.257 89 H CB 1.457 31.432 29.762 0.356 0.000 1.393 89 H HN 0.600 nan 8.280 nan 0.000 0.464 90 S N 7.548 123.207 115.700 -0.069 0.000 2.078 90 S HA 0.392 4.919 4.470 0.096 0.000 0.168 90 S C -0.602 173.928 174.600 -0.116 0.000 1.542 90 S CA -0.656 57.532 58.200 -0.020 0.000 1.223 90 S CB -0.807 62.414 63.200 0.036 0.000 1.152 90 S HN 0.576 nan 8.310 nan 0.000 0.452 91 I N 2.621 123.062 120.570 -0.214 0.000 2.499 91 I HA 0.669 4.896 4.170 0.096 0.000 0.288 91 I C -0.441 175.707 176.117 0.050 0.000 1.048 91 I CA -0.800 60.417 61.300 -0.138 0.000 1.062 91 I CB 1.960 39.789 38.000 -0.285 0.000 1.238 91 I HN 0.500 nan 8.210 nan 0.000 0.426 92 A N 6.278 129.148 122.820 0.085 0.000 2.408 92 A HA 0.840 5.218 4.320 0.096 0.000 0.295 92 A C -1.751 175.952 177.584 0.198 0.000 1.040 92 A CA -0.357 51.750 52.037 0.117 0.000 0.707 92 A CB 1.643 20.694 19.000 0.085 0.000 1.235 92 A HN 0.568 nan 8.150 nan 0.000 0.418 93 F N 1.629 121.584 119.950 0.009 0.000 2.608 93 F HA 0.758 5.340 4.527 0.091 0.000 0.309 93 F C -0.424 175.370 175.800 -0.010 0.000 1.103 93 F CA -0.110 57.893 58.000 0.005 0.000 0.954 93 F CB 2.122 41.134 39.000 0.019 0.000 1.267 93 F HN 1.017 nan 8.300 nan 0.000 0.444 94 A N 5.452 127.555 122.820 -1.196 0.000 2.427 94 A HA 0.772 5.149 4.320 0.096 0.000 0.298 94 A C -3.050 173.704 177.584 -1.383 0.000 1.036 94 A CA -1.859 49.619 52.037 -0.932 0.000 0.701 94 A CB 1.374 20.087 19.000 -0.479 0.000 1.250 94 A HN 0.427 nan 8.150 nan 0.000 0.412 95 P HA 0.050 nan 4.420 nan 0.000 0.262 95 P C 0.856 178.053 177.300 -0.171 0.000 1.182 95 P CA 0.048 63.014 63.100 -0.223 0.000 0.761 95 P CB 0.448 32.166 31.700 0.031 0.000 0.795 96 R N 2.879 123.348 120.500 -0.052 0.000 2.185 96 R HA -0.199 4.198 4.340 0.096 0.000 0.247 96 R C 1.520 177.814 176.300 -0.011 0.000 1.159 96 R CA 1.938 58.024 56.100 -0.023 0.000 0.988 96 R CB -0.554 29.767 30.300 0.036 0.000 0.871 96 R HN 0.671 nan 8.270 nan 0.000 0.458 97 D N 0.026 120.428 120.400 0.004 0.000 2.309 97 D HA -0.177 4.521 4.640 0.096 0.000 0.212 97 D C 1.312 177.612 176.300 0.001 0.000 0.968 97 D CA 0.981 54.987 54.000 0.010 0.000 0.882 97 D CB -0.017 40.796 40.800 0.020 0.000 0.918 97 D HN 0.103 nan 8.370 nan 0.000 0.503 98 Q N -0.171 119.619 119.800 -0.016 0.000 2.311 98 Q HA 0.144 4.541 4.340 0.096 0.000 0.203 98 Q C 1.933 177.942 176.000 0.014 0.000 0.954 98 Q CA 0.423 56.223 55.803 -0.005 0.000 0.885 98 Q CB 0.210 28.926 28.738 -0.037 0.000 0.963 98 Q HN 0.465 nan 8.270 nan 0.000 0.471 99 L N 1.285 122.505 121.223 -0.004 0.000 2.728 99 L HA 0.162 4.560 4.340 0.096 0.000 0.238 99 L C 0.309 177.203 176.870 0.039 0.000 1.143 99 L CA -0.010 54.838 54.840 0.013 0.000 0.937 99 L CB 0.290 42.337 42.059 -0.019 0.000 1.225 99 L HN 0.110 nan 8.230 nan 0.000 0.507 100 E N 0.531 120.753 120.200 0.037 0.000 2.751 100 E HA 0.564 4.972 4.350 0.096 0.000 0.219 100 E C 0.239 176.865 176.600 0.044 0.000 1.060 100 E CA -0.118 56.306 56.400 0.039 0.000 0.893 100 E CB 0.929 30.646 29.700 0.029 0.000 1.300 100 E HN 0.180 nan 8.360 nan 0.000 0.433 101 G N 2.988 111.824 108.800 0.060 0.000 2.295 101 G HA2 -0.240 3.778 3.960 0.096 0.000 0.195 101 G HA3 -0.240 3.778 3.960 0.096 0.000 0.195 101 G C -0.850 174.100 174.900 0.084 0.000 1.269 101 G CA -0.569 44.566 45.100 0.060 0.000 1.170 101 G HN 0.542 nan 8.290 nan 0.000 0.511 102 N N 0.408 119.151 118.700 0.072 0.000 2.440 102 N HA 0.289 5.086 4.740 0.096 0.000 0.265 102 N C 1.303 176.885 175.510 0.122 0.000 1.239 102 N CA 0.681 53.788 53.050 0.096 0.000 0.909 102 N CB 0.148 38.672 38.487 0.061 0.000 1.066 102 N HN 0.763 nan 8.380 nan 0.000 0.474 103 F N 5.684 125.655 119.950 0.034 0.000 2.120 103 F HA -0.206 4.379 4.527 0.096 0.000 0.300 103 F C 1.486 177.310 175.800 0.040 0.000 1.095 103 F CA 1.448 59.473 58.000 0.041 0.000 1.249 103 F CB -0.029 39.002 39.000 0.052 0.000 0.995 103 F HN 0.583 nan 8.300 nan 0.000 0.480 104 I N 0.462 120.904 120.570 -0.213 0.000 2.315 104 I HA -0.227 4.000 4.170 0.096 0.000 0.248 104 I C 1.957 177.958 176.117 -0.194 0.000 1.117 104 I CA 1.293 62.415 61.300 -0.297 0.000 1.404 104 I CB -1.461 36.482 38.000 -0.095 0.000 1.071 104 I HN 0.139 nan 8.210 nan 0.000 0.419 105 D N 0.623 120.966 120.400 -0.095 0.000 2.123 105 D HA -0.158 4.539 4.640 0.096 0.000 0.196 105 D C 2.305 178.559 176.300 -0.076 0.000 0.992 105 D CA 1.335 55.298 54.000 -0.062 0.000 0.833 105 D CB -0.093 40.696 40.800 -0.018 0.000 0.954 105 D HN 0.325 nan 8.370 nan 0.000 0.455 106 C N -0.204 119.043 119.300 -0.088 0.000 2.507 106 C HA 0.182 4.700 4.460 0.096 0.000 0.280 106 C C 1.359 176.292 174.990 -0.094 0.000 1.345 106 C CA -0.712 58.270 59.018 -0.060 0.000 1.736 106 C CB 0.082 27.819 27.740 -0.004 0.000 2.060 106 C HN 0.060 nan 8.230 nan 0.000 0.498 107 V N 3.420 123.203 119.914 -0.218 0.000 2.599 107 V HA 0.353 4.531 4.120 0.096 0.000 0.300 107 V C 0.387 176.415 176.094 -0.109 0.000 1.034 107 V CA 1.110 63.293 62.300 -0.195 0.000 1.115 107 V CB 0.707 32.231 31.823 -0.498 0.000 0.934 107 V HN 0.681 nan 8.190 nan 0.000 0.485 108 T N 3.380 117.924 114.554 -0.016 0.000 2.907 108 T HA 0.417 4.825 4.350 0.096 0.000 0.292 108 T C 0.890 175.609 174.700 0.033 0.000 1.043 108 T CA -0.511 61.583 62.100 -0.010 0.000 1.003 108 T CB 1.554 70.424 68.868 0.004 0.000 1.084 108 T HN 0.651 nan 8.240 nan 0.000 0.483 109 R N 0.479 120.971 120.500 -0.014 0.000 2.113 109 R HA -0.233 4.165 4.340 0.096 0.000 0.244 109 R C 2.116 178.456 176.300 0.068 0.000 1.142 109 R CA 2.481 58.574 56.100 -0.013 0.000 0.953 109 R CB -0.373 29.901 30.300 -0.043 0.000 0.860 109 R HN 0.902 nan 8.270 nan 0.000 0.438 110 E N -0.999 119.237 120.200 0.061 0.000 2.047 110 E HA -0.095 4.313 4.350 0.096 0.000 0.191 110 E C 1.836 178.505 176.600 0.115 0.000 0.987 110 E CA 1.593 58.040 56.400 0.078 0.000 0.799 110 E CB -0.494 29.241 29.700 0.057 0.000 0.752 110 E HN 0.457 nan 8.360 nan 0.000 0.449 111 G N 0.148 109.013 108.800 0.110 0.000 2.480 111 G HA2 -0.328 3.689 3.960 0.096 0.000 0.216 111 G HA3 -0.328 3.689 3.960 0.096 0.000 0.216 111 G C 1.477 176.476 174.900 0.165 0.000 1.200 111 G CA 0.839 46.006 45.100 0.112 0.000 0.782 111 G HN 0.388 nan 8.290 nan 0.000 0.554 112 F N 1.520 121.499 119.950 0.048 0.000 2.115 112 F HA -0.164 4.423 4.527 0.100 0.000 0.300 112 F C 3.018 178.861 175.800 0.073 0.000 1.092 112 F CA 1.947 59.990 58.000 0.071 0.000 1.245 112 F CB -0.262 38.723 39.000 -0.025 0.000 0.995 112 F HN 0.208 nan 8.300 nan 0.000 0.481 113 S N 0.185 116.050 115.700 0.275 0.000 2.338 113 S HA -0.151 4.376 4.470 0.096 0.000 0.218 113 S C 2.090 176.789 174.600 0.166 0.000 1.032 113 S CA 1.563 59.874 58.200 0.185 0.000 0.999 113 S CB -0.517 62.761 63.200 0.129 0.000 0.905 113 S HN 0.370 nan 8.310 nan 0.000 0.439 114 I N 1.898 122.564 120.570 0.159 0.000 2.091 114 I HA -0.262 3.966 4.170 0.096 0.000 0.239 114 I C 2.789 179.014 176.117 0.181 0.000 1.061 114 I CA 1.286 62.693 61.300 0.177 0.000 1.317 114 I CB -0.780 37.343 38.000 0.206 0.000 1.031 114 I HN 0.368 nan 8.210 nan 0.000 0.401 115 A N 0.561 123.458 122.820 0.128 0.000 1.881 115 A HA -0.339 4.039 4.320 0.096 0.000 0.219 115 A C 2.116 179.718 177.584 0.031 0.000 1.215 115 A CA 2.627 54.684 52.037 0.034 0.000 0.648 115 A CB -1.341 17.633 19.000 -0.045 0.000 0.832 115 A HN 0.507 nan 8.150 nan 0.000 0.455 116 H N -1.043 117.976 119.070 -0.085 0.000 2.353 116 H HA -0.062 4.554 4.556 0.100 0.000 0.300 116 H C 1.968 177.349 175.328 0.088 0.000 1.090 116 H CA 1.534 57.559 56.048 -0.039 0.000 1.327 116 H CB -0.443 29.272 29.762 -0.077 0.000 1.383 116 H HN 0.667 nan 8.280 nan 0.000 0.508 117 D N 0.280 120.823 120.400 0.239 0.000 2.108 117 D HA -0.154 4.543 4.640 0.096 0.000 0.190 117 D C 2.078 178.534 176.300 0.260 0.000 0.995 117 D CA 1.649 55.789 54.000 0.233 0.000 0.834 117 D CB -0.212 40.688 40.800 0.167 0.000 0.967 117 D HN 0.323 nan 8.370 nan 0.000 0.446 118 I N -0.271 120.431 120.570 0.219 0.000 2.202 118 I HA -0.185 4.042 4.170 0.096 0.000 0.242 118 I C 2.242 178.491 176.117 0.222 0.000 1.091 118 I CA 0.965 62.397 61.300 0.220 0.000 1.368 118 I CB -0.286 37.857 38.000 0.239 0.000 1.058 118 I HN -0.013 nan 8.210 nan 0.000 0.410 119 S N 0.027 115.822 115.700 0.158 0.000 2.470 119 S HA 0.166 4.693 4.470 0.096 0.000 0.225 119 S C 1.608 176.278 174.600 0.117 0.000 1.006 119 S CA 0.922 59.199 58.200 0.129 0.000 0.934 119 S CB 0.316 63.513 63.200 -0.005 0.000 0.778 119 S HN 0.549 nan 8.310 nan 0.000 0.517 120 A N -0.286 122.592 122.820 0.096 0.000 1.878 120 A HA 0.333 4.710 4.320 0.096 0.000 0.201 120 A C 1.547 179.202 177.584 0.118 0.000 1.831 120 A CA -0.003 52.059 52.037 0.042 0.000 1.050 120 A CB -1.028 17.963 19.000 -0.014 0.000 1.063 120 A HN 0.312 nan 8.150 nan 0.000 0.588 121 Y N 2.842 123.202 120.300 0.100 0.000 2.102 121 Y HA -0.318 4.294 4.550 0.103 0.000 0.280 121 Y C 2.812 178.793 175.900 0.135 0.000 1.178 121 Y CA 2.639 60.806 58.100 0.112 0.000 1.146 121 Y CB -0.454 38.069 38.460 0.104 0.000 0.968 121 Y HN 0.415 nan 8.280 nan 0.000 0.504 122 S N -0.334 115.403 115.700 0.061 0.000 2.407 122 S HA -0.342 4.186 4.470 0.096 0.000 0.235 122 S C 1.982 176.585 174.600 0.005 0.000 1.036 122 S CA 1.451 59.690 58.200 0.065 0.000 1.013 122 S CB -1.673 61.703 63.200 0.294 0.000 0.820 122 S HN 0.578 nan 8.310 nan 0.000 0.476 123 F N 2.917 122.737 119.950 -0.216 0.000 2.075 123 F HA 0.048 4.605 4.527 0.050 0.000 0.297 123 F C 2.637 178.284 175.800 -0.255 0.000 1.113 123 F CA 1.290 59.073 58.000 -0.363 0.000 1.218 123 F CB -0.953 37.682 39.000 -0.609 0.000 0.984 123 F HN 0.283 nan 8.300 nan 0.000 0.472 124 A N 0.386 123.115 122.820 -0.152 0.000 1.933 124 A HA -0.100 4.278 4.320 0.096 0.000 0.218 124 A C 2.358 179.711 177.584 -0.385 0.000 1.175 124 A CA 1.770 53.664 52.037 -0.238 0.000 0.628 124 A CB -1.582 17.305 19.000 -0.190 0.000 0.814 124 A HN 0.551 nan 8.150 nan 0.000 0.444 125 A N -0.181 122.286 122.820 -0.587 0.000 1.902 125 A HA -0.066 4.311 4.320 0.096 0.000 0.217 125 A C 2.167 179.623 177.584 -0.214 0.000 1.181 125 A CA 1.527 53.334 52.037 -0.382 0.000 0.623 125 A CB -0.599 18.218 19.000 -0.306 0.000 0.818 125 A HN 0.482 nan 8.150 nan 0.000 0.443 126 L N -0.854 120.256 121.223 -0.189 0.000 2.046 126 L HA -0.196 4.202 4.340 0.096 0.000 0.208 126 L C 3.106 179.801 176.870 -0.291 0.000 1.077 126 L CA 1.014 55.779 54.840 -0.124 0.000 0.747 126 L CB -0.589 41.453 42.059 -0.029 0.000 0.896 126 L HN 0.448 nan 8.230 nan 0.000 0.432 127 A N -0.144 122.461 122.820 -0.359 0.000 1.940 127 A HA -0.259 4.119 4.320 0.096 0.000 0.219 127 A C 2.402 179.827 177.584 -0.264 0.000 1.176 127 A CA 1.896 53.742 52.037 -0.317 0.000 0.631 127 A CB -0.404 18.416 19.000 -0.299 0.000 0.814 127 A HN 0.307 nan 8.150 nan 0.000 0.446 128 K N -0.736 119.517 120.400 -0.244 0.000 2.025 128 K HA -0.120 4.257 4.320 0.096 0.000 0.207 128 K C 1.567 178.009 176.600 -0.263 0.000 1.049 128 K CA 1.438 57.611 56.287 -0.190 0.000 0.933 128 K CB -0.020 32.404 32.500 -0.125 0.000 0.714 128 K HN 0.422 nan 8.250 nan 0.000 0.438 129 E N -1.056 118.900 120.200 -0.406 0.000 2.385 129 E HA -0.007 4.401 4.350 0.096 0.000 0.194 129 E C 1.704 177.647 176.600 -1.094 0.000 1.013 129 E CA 0.593 56.629 56.400 -0.607 0.000 0.866 129 E CB 0.440 29.826 29.700 -0.524 0.000 0.832 129 E HN 0.422 nan 8.360 nan 0.000 0.500 130 G N 1.153 109.315 108.800 -1.064 0.000 2.744 130 G HA2 -0.147 3.870 3.960 0.096 0.000 0.211 130 G HA3 -0.147 3.870 3.960 0.096 0.000 0.211 130 G C 1.617 176.335 174.900 -0.303 0.000 1.146 130 G CA -0.060 44.570 45.100 -0.783 0.000 0.787 130 G HN 0.122 nan 8.290 nan 0.000 0.534 131 R N 1.061 121.399 120.500 -0.271 0.000 2.083 131 R HA -0.150 4.247 4.340 0.096 0.000 0.237 131 R C 2.786 179.025 176.300 -0.102 0.000 1.137 131 R CA 2.053 58.062 56.100 -0.152 0.000 0.951 131 R CB -0.347 29.872 30.300 -0.134 0.000 0.851 131 R HN 0.393 nan 8.270 nan 0.000 0.434 132 S N -0.002 115.635 115.700 -0.106 0.000 2.382 132 S HA -0.156 4.372 4.470 0.096 0.000 0.228 132 S C 1.982 176.566 174.600 -0.027 0.000 1.027 132 S CA 1.399 59.564 58.200 -0.058 0.000 0.991 132 S CB -0.131 63.037 63.200 -0.054 0.000 0.823 132 S HN 0.396 nan 8.310 nan 0.000 0.469 133 M N -0.146 119.445 119.600 -0.014 0.000 2.492 133 M HA 0.188 4.725 4.480 0.096 0.000 0.262 133 M C 1.545 177.861 176.300 0.027 0.000 1.090 133 M CA 0.922 56.249 55.300 0.045 0.000 1.110 133 M CB -0.234 32.451 32.600 0.142 0.000 1.407 133 M HN 0.403 nan 8.290 nan 0.000 0.470 134 M N -0.944 118.653 119.600 -0.006 0.000 2.371 134 M HA 0.114 4.651 4.480 0.096 0.000 0.246 134 M C 0.273 176.557 176.300 -0.027 0.000 1.103 134 M CA 0.039 55.329 55.300 -0.016 0.000 1.010 134 M CB 0.337 32.922 32.600 -0.025 0.000 1.457 134 M HN -0.078 nan 8.290 nan 0.000 0.486 135 K N 2.261 122.645 120.400 -0.025 0.000 2.447 135 K HA -0.032 4.345 4.320 0.096 0.000 0.281 135 K C -0.297 176.288 176.600 -0.025 0.000 1.031 135 K CA 0.358 56.629 56.287 -0.026 0.000 1.019 135 K CB 0.157 32.644 32.500 -0.022 0.000 0.918 135 K HN 0.203 nan 8.250 nan 0.000 0.476 136 N N 2.740 121.424 118.700 -0.026 0.000 2.726 136 N HA -0.189 4.608 4.740 0.096 0.000 0.253 136 N C -1.006 174.486 175.510 -0.030 0.000 1.059 136 N CA 1.220 54.255 53.050 -0.026 0.000 0.701 136 N CB -0.925 37.549 38.487 -0.022 0.000 0.899 136 N HN 0.778 nan 8.380 nan 0.000 0.548 137 R N -1.595 118.884 120.500 -0.035 0.000 2.521 137 R HA 0.250 4.647 4.340 0.096 0.000 0.436 137 R C -0.291 175.981 176.300 -0.046 0.000 0.917 137 R CA -0.409 55.666 56.100 -0.042 0.000 1.080 137 R CB -1.153 29.117 30.300 -0.049 0.000 1.530 137 R HN 0.123 nan 8.270 nan 0.000 0.596 138 N N 0.828 119.502 118.700 -0.043 0.000 2.699 138 N HA -0.271 4.527 4.740 0.096 0.000 0.256 138 N C -0.187 175.292 175.510 -0.052 0.000 0.993 138 N CA 0.505 53.526 53.050 -0.048 0.000 0.759 138 N CB -0.527 37.928 38.487 -0.052 0.000 0.906 138 N HN 0.667 nan 8.380 nan 0.000 0.541 139 A N 0.253 123.046 122.820 -0.046 0.000 2.287 139 A HA 0.738 5.115 4.320 0.096 0.000 0.273 139 A C 0.402 177.964 177.584 -0.038 0.000 1.091 139 A CA -0.036 51.975 52.037 -0.043 0.000 0.817 139 A CB 0.802 19.779 19.000 -0.037 0.000 1.069 139 A HN 0.251 nan 8.150 nan 0.000 0.492 140 S N 0.056 115.738 115.700 -0.030 0.000 2.540 140 S HA 0.674 5.202 4.470 0.096 0.000 0.275 140 S C -0.710 173.892 174.600 0.004 0.000 1.123 140 S CA -0.509 57.681 58.200 -0.018 0.000 0.907 140 S CB 1.428 64.611 63.200 -0.029 0.000 1.081 140 S HN 0.644 nan 8.310 nan 0.000 0.476 141 M N 2.325 121.945 119.600 0.033 0.000 2.465 141 M HA 0.659 5.197 4.480 0.096 0.000 0.316 141 M C -1.451 174.947 176.300 0.164 0.000 1.121 141 M CA -0.716 54.628 55.300 0.072 0.000 0.934 141 M CB 2.150 34.758 32.600 0.014 0.000 1.692 141 M HN 0.467 nan 8.290 nan 0.000 0.444 142 V N 1.611 121.651 119.914 0.210 0.000 2.709 142 V HA 0.889 5.066 4.120 0.096 0.000 0.308 142 V C -0.759 175.523 176.094 0.313 0.000 1.062 142 V CA -0.804 61.620 62.300 0.208 0.000 0.901 142 V CB 1.825 33.721 31.823 0.122 0.000 1.003 142 V HN 0.948 nan 8.190 nan 0.000 0.425 143 A N 3.905 126.846 122.820 0.201 0.000 2.384 143 A HA 0.976 5.354 4.320 0.096 0.000 0.312 143 A C -1.376 176.257 177.584 0.080 0.000 1.113 143 A CA -0.654 51.480 52.037 0.162 0.000 0.779 143 A CB 1.503 20.383 19.000 -0.200 0.000 1.307 143 A HN 0.729 nan 8.150 nan 0.000 0.436 144 L N 0.831 122.135 121.223 0.134 0.000 2.307 144 L HA 0.708 5.105 4.340 0.096 0.000 0.284 144 L C 0.583 177.499 176.870 0.077 0.000 1.023 144 L CA 0.321 55.216 54.840 0.092 0.000 0.810 144 L CB 2.009 44.132 42.059 0.106 0.000 1.231 144 L HN 0.929 nan 8.230 nan 0.000 0.423 145 T N 1.767 116.354 114.554 0.056 0.000 2.654 145 T HA 0.628 5.036 4.350 0.096 0.000 0.289 145 T C -2.021 172.775 174.700 0.159 0.000 1.062 145 T CA -0.379 61.770 62.100 0.081 0.000 1.041 145 T CB 1.126 69.995 68.868 0.002 0.000 1.417 145 T HN 0.387 nan 8.240 nan 0.000 0.510 146 Y N 0.108 120.414 120.300 0.010 0.000 2.558 146 Y HA 0.499 5.102 4.550 0.088 0.000 0.333 146 Y C 0.460 176.379 175.900 0.031 0.000 1.125 146 Y CA -0.922 57.175 58.100 -0.005 0.000 1.039 146 Y CB 1.187 39.611 38.460 -0.059 0.000 1.331 146 Y HN 0.637 nan 8.280 nan 0.000 0.456 147 I N 2.881 123.017 120.570 -0.724 0.000 2.657 147 I HA -0.085 4.143 4.170 0.096 0.000 0.261 147 I C 1.813 177.779 176.117 -0.252 0.000 1.212 147 I CA 2.207 63.284 61.300 -0.373 0.000 1.453 147 I CB -0.253 37.603 38.000 -0.240 0.000 1.092 147 I HN 0.983 nan 8.210 nan 0.000 0.452 148 G N 0.193 108.817 108.800 -0.293 0.000 2.479 148 G HA2 -0.283 3.734 3.960 0.096 0.000 0.220 148 G HA3 -0.283 3.734 3.960 0.096 0.000 0.220 148 G C 1.742 176.763 174.900 0.201 0.000 1.115 148 G CA 0.647 45.836 45.100 0.148 0.000 0.757 148 G HN 0.566 nan 8.290 nan 0.000 0.560 149 A N 0.821 123.741 122.820 0.167 0.000 1.917 149 A HA -0.119 4.258 4.320 0.096 0.000 0.219 149 A C 2.175 179.787 177.584 0.047 0.000 1.182 149 A CA 2.051 54.139 52.037 0.085 0.000 0.633 149 A CB -0.316 18.719 19.000 0.057 0.000 0.819 149 A HN 0.484 nan 8.150 nan 0.000 0.448 150 E N -1.071 119.153 120.200 0.040 0.000 2.140 150 E HA 0.054 4.462 4.350 0.096 0.000 0.191 150 E C -0.044 176.573 176.600 0.028 0.000 0.973 150 E CA 0.537 56.959 56.400 0.037 0.000 0.829 150 E CB 0.178 29.909 29.700 0.052 0.000 0.781 150 E HN 0.463 nan 8.360 nan 0.000 0.466 151 K N 0.097 120.513 120.400 0.026 0.000 2.469 151 K HA 0.566 4.944 4.320 0.096 0.000 0.254 151 K C -1.149 175.470 176.600 0.031 0.000 0.939 151 K CA -0.658 55.643 56.287 0.023 0.000 0.812 151 K CB 2.345 34.859 32.500 0.022 0.000 1.301 151 K HN -0.063 nan 8.250 nan 0.000 0.433 152 A N 2.751 125.581 122.820 0.017 0.000 2.371 152 A HA 0.662 5.039 4.320 0.096 0.000 0.257 152 A C -0.474 177.134 177.584 0.040 0.000 1.089 152 A CA -0.089 51.954 52.037 0.011 0.000 0.794 152 A CB 0.290 19.274 19.000 -0.027 0.000 1.029 152 A HN 0.733 nan 8.150 nan 0.000 0.488 153 M N 1.889 121.527 119.600 0.063 0.000 2.531 153 M HA 0.391 4.929 4.480 0.096 0.000 0.286 153 M C -2.477 173.875 176.300 0.086 0.000 1.232 153 M CA -1.565 53.784 55.300 0.082 0.000 0.877 153 M CB 2.615 35.292 32.600 0.128 0.000 1.726 153 M HN 0.535 nan 8.290 nan 0.000 0.463 154 P HA 0.221 nan 4.420 nan 0.000 0.269 154 P C -0.118 177.248 177.300 0.109 0.000 1.209 154 P CA 0.330 63.475 63.100 0.075 0.000 0.776 154 P CB 1.199 32.926 31.700 0.044 0.000 0.876 155 S N -0.106 115.664 115.700 0.117 0.000 1.906 155 S HA -0.307 4.221 4.470 0.096 0.000 0.229 155 S C 1.147 175.846 174.600 0.165 0.000 1.003 155 S CA 1.501 59.776 58.200 0.125 0.000 1.559 155 S CB -2.083 61.175 63.200 0.098 0.000 2.023 155 S HN 0.692 nan 8.310 nan 0.000 0.555 156 Y N 2.836 123.158 120.300 0.037 0.000 2.293 156 Y HA -0.027 4.577 4.550 0.091 0.000 0.291 156 Y C 1.209 177.124 175.900 0.024 0.000 1.137 156 Y CA 1.860 59.975 58.100 0.025 0.000 1.202 156 Y CB -0.458 38.040 38.460 0.062 0.000 0.990 156 Y HN 0.595 nan 8.280 nan 0.000 0.537 157 N N -1.501 117.225 118.700 0.043 0.000 1.347 157 N HA -0.444 4.353 4.740 0.096 0.000 0.141 157 N C 1.281 176.744 175.510 -0.078 0.000 0.677 157 N CA 2.107 55.181 53.050 0.040 0.000 1.016 157 N CB -1.433 37.200 38.487 0.244 0.000 1.268 157 N HN 0.386 nan 8.380 nan 0.000 0.487 158 T N -1.073 113.530 114.554 0.081 0.000 3.055 158 T HA 0.048 4.455 4.350 0.096 0.000 0.265 158 T C 1.564 176.122 174.700 -0.237 0.000 1.111 158 T CA 1.508 63.645 62.100 0.062 0.000 1.118 158 T CB 0.001 69.002 68.868 0.221 0.000 0.909 158 T HN 0.331 nan 8.240 nan 0.000 0.501 159 M N 1.633 120.974 119.600 -0.432 0.000 2.229 159 M HA 0.274 4.811 4.480 0.096 0.000 0.264 159 M C 2.236 178.106 176.300 -0.718 0.000 1.063 159 M CA 1.295 56.191 55.300 -0.673 0.000 1.114 159 M CB -1.033 30.975 32.600 -0.987 0.000 1.387 159 M HN 0.352 nan 8.290 nan 0.000 0.420 160 G N -1.049 107.362 108.800 -0.649 0.000 2.418 160 G HA2 -0.130 3.887 3.960 0.096 0.000 0.217 160 G HA3 -0.130 3.887 3.960 0.096 0.000 0.217 160 G C 1.406 176.229 174.900 -0.128 0.000 1.158 160 G CA 1.132 46.137 45.100 -0.157 0.000 0.771 160 G HN 0.395 nan 8.290 nan 0.000 0.545 161 V N 1.509 121.305 119.914 -0.196 0.000 2.283 161 V HA -0.060 4.117 4.120 0.096 0.000 0.243 161 V C 3.334 179.239 176.094 -0.315 0.000 1.039 161 V CA 1.897 64.109 62.300 -0.148 0.000 1.016 161 V CB -0.962 30.841 31.823 -0.032 0.000 0.650 161 V HN 0.449 nan 8.190 nan 0.000 0.449 162 A N -0.307 122.145 122.820 -0.614 0.000 1.986 162 A HA -0.254 4.124 4.320 0.096 0.000 0.220 162 A C 2.248 179.591 177.584 -0.401 0.000 1.171 162 A CA 1.855 53.358 52.037 -0.890 0.000 0.640 162 A CB -0.427 18.131 19.000 -0.737 0.000 0.811 162 A HN 0.427 nan 8.150 nan 0.000 0.451 163 K N -0.361 119.906 120.400 -0.222 0.000 2.057 163 K HA 0.023 4.400 4.320 0.096 0.000 0.206 163 K C 2.287 178.842 176.600 -0.074 0.000 1.050 163 K CA 1.253 57.492 56.287 -0.080 0.000 0.935 163 K CB -0.813 31.730 32.500 0.071 0.000 0.715 163 K HN 0.460 nan 8.250 nan 0.000 0.439 164 A N 1.042 123.823 122.820 -0.066 0.000 1.933 164 A HA -0.173 4.205 4.320 0.096 0.000 0.218 164 A C 2.417 179.979 177.584 -0.035 0.000 1.175 164 A CA 2.237 54.258 52.037 -0.027 0.000 0.628 164 A CB -0.657 18.345 19.000 0.003 0.000 0.814 164 A HN 0.332 nan 8.150 nan 0.000 0.444 165 S N -0.753 114.902 115.700 -0.076 0.000 2.382 165 S HA -0.150 4.378 4.470 0.096 0.000 0.228 165 S C 1.928 176.492 174.600 -0.060 0.000 1.027 165 S CA 1.463 59.641 58.200 -0.035 0.000 0.991 165 S CB -0.505 62.672 63.200 -0.039 0.000 0.823 165 S HN 0.498 nan 8.310 nan 0.000 0.469 166 L N 2.052 123.203 121.223 -0.120 0.000 1.971 166 L HA -0.120 4.277 4.340 0.096 0.000 0.215 166 L C 2.299 179.047 176.870 -0.203 0.000 1.072 166 L CA 2.350 57.086 54.840 -0.174 0.000 0.758 166 L CB -0.978 40.977 42.059 -0.172 0.000 0.889 166 L HN 0.378 nan 8.230 nan 0.000 0.433 167 E N -0.555 119.562 120.200 -0.139 0.000 2.118 167 E HA -0.242 4.165 4.350 0.096 0.000 0.195 167 E C 2.102 178.665 176.600 -0.061 0.000 0.992 167 E CA 1.105 57.433 56.400 -0.120 0.000 0.804 167 E CB -0.335 29.321 29.700 -0.072 0.000 0.741 167 E HN 0.696 nan 8.360 nan 0.000 0.458 168 A N 0.919 123.738 122.820 -0.001 0.000 1.898 168 A HA -0.144 4.233 4.320 0.096 0.000 0.216 168 A C 2.388 180.069 177.584 0.161 0.000 1.181 168 A CA 1.684 53.785 52.037 0.107 0.000 0.620 168 A CB -0.806 18.264 19.000 0.116 0.000 0.819 168 A HN 0.158 nan 8.150 nan 0.000 0.442 169 T N -0.031 114.551 114.554 0.048 0.000 2.720 169 T HA -0.147 4.261 4.350 0.096 0.000 0.268 169 T C 1.868 176.581 174.700 0.022 0.000 1.037 169 T CA 1.669 63.800 62.100 0.051 0.000 1.144 169 T CB -0.480 68.380 68.868 -0.013 0.000 0.864 169 T HN 0.162 nan 8.240 nan 0.000 0.444 170 V N 1.494 121.303 119.914 -0.176 0.000 2.295 170 V HA -0.199 3.979 4.120 0.096 0.000 0.246 170 V C 2.613 178.692 176.094 -0.025 0.000 1.049 170 V CA 1.680 63.837 62.300 -0.238 0.000 1.024 170 V CB -0.565 31.041 31.823 -0.361 0.000 0.648 170 V HN 0.416 nan 8.190 nan 0.000 0.447 171 R N -1.335 119.157 120.500 -0.014 0.000 2.075 171 R HA -0.146 4.251 4.340 0.096 0.000 0.232 171 R C 2.333 178.592 176.300 -0.069 0.000 1.126 171 R CA 1.824 57.895 56.100 -0.048 0.000 0.963 171 R CB -0.508 29.741 30.300 -0.086 0.000 0.858 171 R HN 0.500 nan 8.270 nan 0.000 0.435 172 Y N 0.950 121.256 120.300 0.011 0.000 2.224 172 Y HA -0.190 4.416 4.550 0.093 0.000 0.289 172 Y C 2.689 178.611 175.900 0.038 0.000 1.146 172 Y CA 1.717 59.833 58.100 0.026 0.000 1.182 172 Y CB -0.351 38.128 38.460 0.032 0.000 0.983 172 Y HN 0.058 nan 8.280 nan 0.000 0.524 173 T N -0.324 114.350 114.554 0.201 0.000 2.788 173 T HA -0.237 4.170 4.350 0.096 0.000 0.268 173 T C 2.218 176.973 174.700 0.093 0.000 1.044 173 T CA 1.162 63.357 62.100 0.159 0.000 1.139 173 T CB -0.677 68.350 68.868 0.265 0.000 0.867 173 T HN 0.440 nan 8.240 nan 0.000 0.454 174 A N 1.602 124.461 122.820 0.065 0.000 1.883 174 A HA -0.073 4.304 4.320 0.096 0.000 0.217 174 A C 2.253 179.833 177.584 -0.006 0.000 1.186 174 A CA 1.479 53.527 52.037 0.020 0.000 0.624 174 A CB -0.901 18.094 19.000 -0.009 0.000 0.822 174 A HN 0.399 nan 8.150 nan 0.000 0.444 175 L N -0.505 120.701 121.223 -0.028 0.000 2.083 175 L HA -0.034 4.364 4.340 0.096 0.000 0.209 175 L C 2.601 179.472 176.870 0.001 0.000 1.083 175 L CA 2.204 57.023 54.840 -0.035 0.000 0.752 175 L CB -0.772 41.238 42.059 -0.083 0.000 0.899 175 L HN 0.347 nan 8.230 nan 0.000 0.433 176 A N -1.145 121.693 122.820 0.030 0.000 1.930 176 A HA 0.031 4.408 4.320 0.096 0.000 0.215 176 A C 2.018 179.611 177.584 0.015 0.000 1.176 176 A CA 1.306 53.365 52.037 0.037 0.000 0.632 176 A CB -0.473 18.565 19.000 0.064 0.000 0.819 176 A HN 0.448 nan 8.150 nan 0.000 0.445 177 L N -0.873 120.356 121.223 0.010 0.000 2.607 177 L HA 0.166 4.564 4.340 0.096 0.000 0.228 177 L C 2.390 179.254 176.870 -0.009 0.000 1.123 177 L CA 0.314 55.150 54.840 -0.006 0.000 0.890 177 L CB -0.404 41.648 42.059 -0.013 0.000 1.103 177 L HN 0.426 nan 8.230 nan 0.000 0.468 178 G N 1.816 110.612 108.800 -0.007 0.000 2.514 178 G HA2 -0.322 3.695 3.960 0.096 0.000 0.217 178 G HA3 -0.322 3.695 3.960 0.096 0.000 0.217 178 G C 1.339 176.230 174.900 -0.014 0.000 1.198 178 G CA 1.225 46.318 45.100 -0.012 0.000 0.780 178 G HN 0.632 nan 8.290 nan 0.000 0.565 179 E N 0.317 120.510 120.200 -0.011 0.000 2.136 179 E HA -0.201 4.206 4.350 0.096 0.000 0.202 179 E C 1.051 177.642 176.600 -0.015 0.000 1.019 179 E CA 1.455 57.849 56.400 -0.012 0.000 0.819 179 E CB -0.380 29.316 29.700 -0.008 0.000 0.739 179 E HN 0.286 nan 8.360 nan 0.000 0.458 180 D N 0.295 120.685 120.400 -0.017 0.000 2.344 180 D HA 0.096 4.793 4.640 0.096 0.000 0.242 180 D C 0.884 177.170 176.300 -0.023 0.000 1.159 180 D CA 0.819 54.806 54.000 -0.021 0.000 0.859 180 D CB 0.239 41.024 40.800 -0.025 0.000 0.925 180 D HN 0.448 nan 8.370 nan 0.000 0.510 181 G N 1.191 109.978 108.800 -0.023 0.000 2.187 181 G HA2 -0.313 3.705 3.960 0.096 0.000 0.261 181 G HA3 -0.313 3.705 3.960 0.096 0.000 0.261 181 G C 0.377 175.260 174.900 -0.029 0.000 1.000 181 G CA -0.053 45.031 45.100 -0.026 0.000 0.718 181 G HN 0.444 nan 8.290 nan 0.000 0.519 182 I N 1.128 121.682 120.570 -0.026 0.000 2.307 182 I HA 0.264 4.491 4.170 0.096 0.000 0.289 182 I C 0.791 176.897 176.117 -0.017 0.000 1.021 182 I CA -0.826 60.459 61.300 -0.025 0.000 1.224 182 I CB 0.985 38.968 38.000 -0.028 0.000 1.376 182 I HN 0.215 nan 8.210 nan 0.000 0.470 183 K N 5.751 126.137 120.400 -0.022 0.000 2.298 183 K HA 0.563 4.940 4.320 0.096 0.000 0.280 183 K C -0.903 175.704 176.600 0.012 0.000 1.032 183 K CA -0.580 55.697 56.287 -0.016 0.000 0.958 183 K CB 1.490 33.966 32.500 -0.040 0.000 0.978 183 K HN 0.300 nan 8.250 nan 0.000 0.472 184 V N 3.551 123.485 119.914 0.034 0.000 2.482 184 V HA 0.304 4.481 4.120 0.096 0.000 0.295 184 V C -0.780 175.351 176.094 0.063 0.000 1.026 184 V CA -0.836 61.522 62.300 0.097 0.000 0.856 184 V CB 1.175 33.092 31.823 0.156 0.000 1.001 184 V HN 0.912 nan 8.190 nan 0.000 0.424 185 N N 2.355 121.093 118.700 0.064 0.000 3.102 185 N HA 0.910 5.707 4.740 0.096 0.000 0.299 185 N C -0.860 174.643 175.510 -0.012 0.000 1.482 185 N CA -0.520 52.534 53.050 0.007 0.000 0.785 185 N CB 2.687 41.176 38.487 0.003 0.000 1.680 185 N HN 0.728 nan 8.380 nan 0.000 0.594 186 A N 0.183 122.974 122.820 -0.048 0.000 2.574 186 A HA 0.581 4.958 4.320 0.096 0.000 0.297 186 A C -1.404 176.138 177.584 -0.070 0.000 1.062 186 A CA -0.505 51.491 52.037 -0.069 0.000 0.686 186 A CB 1.151 20.066 19.000 -0.142 0.000 1.285 186 A HN 0.246 nan 8.150 nan 0.000 0.403 187 V N 1.430 121.319 119.914 -0.043 0.000 2.417 187 V HA 0.577 4.755 4.120 0.096 0.000 0.291 187 V C 0.572 176.624 176.094 -0.070 0.000 1.024 187 V CA -0.452 61.816 62.300 -0.054 0.000 0.861 187 V CB 1.587 33.415 31.823 0.008 0.000 0.985 187 V HN 0.915 nan 8.190 nan 0.000 0.436 188 S N 4.216 119.820 115.700 -0.160 0.000 2.411 188 S HA 0.691 5.218 4.470 0.096 0.000 0.294 188 S C 0.087 174.688 174.600 0.002 0.000 1.115 188 S CA -0.284 57.849 58.200 -0.112 0.000 1.071 188 S CB 0.353 63.374 63.200 -0.299 0.000 0.967 188 S HN 1.045 nan 8.310 nan 0.000 0.488 189 A N 4.366 127.236 122.820 0.083 0.000 2.305 189 A HA 0.775 5.153 4.320 0.096 0.000 0.322 189 A C 0.770 178.456 177.584 0.170 0.000 1.187 189 A CA -0.386 51.713 52.037 0.103 0.000 0.825 189 A CB 0.651 19.703 19.000 0.086 0.000 1.164 189 A HN 0.957 nan 8.150 nan 0.000 0.498 190 G N 1.426 110.300 108.800 0.122 0.000 2.684 190 G HA2 0.480 4.498 3.960 0.096 0.000 0.255 190 G HA3 0.480 4.498 3.960 0.096 0.000 0.255 190 G C -2.369 172.589 174.900 0.098 0.000 1.219 190 G CA -1.030 44.136 45.100 0.109 0.000 0.901 190 G HN 0.586 nan 8.290 nan 0.000 0.548 191 P HA 0.157 nan 4.420 nan 0.000 0.266 191 P C -0.340 176.954 177.300 -0.009 0.000 1.195 191 P CA 0.338 63.424 63.100 -0.023 0.000 0.768 191 P CB 0.772 32.447 31.700 -0.042 0.000 0.838 192 I N 0.826 121.386 120.570 -0.017 0.000 2.418 192 I HA 0.333 4.560 4.170 0.096 0.000 0.287 192 I C 0.878 176.992 176.117 -0.005 0.000 1.008 192 I CA -1.330 59.970 61.300 0.000 0.000 1.104 192 I CB 1.361 39.368 38.000 0.012 0.000 1.264 192 I HN 0.291 nan 8.210 nan 0.000 0.438 206 M N 5.648 125.258 119.600 0.016 0.000 2.741 206 M HA 0.223 4.760 4.480 0.096 0.000 0.283 206 M C 0.390 176.722 176.300 0.054 0.000 1.176 206 M CA -0.821 54.508 55.300 0.049 0.000 1.139 206 M CB 0.375 33.014 32.600 0.065 0.000 1.234 206 M HN 0.539 nan 8.290 nan 0.000 0.497 207 L N 0.268 121.513 121.223 0.035 0.000 2.072 207 L HA -0.103 4.294 4.340 0.096 0.000 0.205 207 L C 1.420 178.320 176.870 0.049 0.000 1.079 207 L CA 1.270 56.126 54.840 0.026 0.000 0.752 207 L CB -1.235 40.833 42.059 0.016 0.000 0.906 207 L HN 0.404 nan 8.230 nan 0.000 0.436 208 D N -0.401 120.039 120.400 0.067 0.000 2.126 208 D HA -0.288 4.409 4.640 0.096 0.000 0.190 208 D C 2.098 178.460 176.300 0.103 0.000 1.001 208 D CA 1.579 55.625 54.000 0.076 0.000 0.841 208 D CB -0.451 40.401 40.800 0.086 0.000 0.949 208 D HN 0.354 nan 8.370 nan 0.000 0.446 209 Y N 1.368 121.687 120.300 0.031 0.000 2.097 209 Y HA -0.283 4.324 4.550 0.094 0.000 0.282 209 Y C 2.116 178.066 175.900 0.084 0.000 1.152 209 Y CA 1.911 60.045 58.100 0.058 0.000 1.136 209 Y CB -0.376 38.124 38.460 0.066 0.000 0.975 209 Y HN -0.096 nan 8.280 nan 0.000 0.498 210 N N 0.011 118.743 118.700 0.053 0.000 2.132 210 N HA -0.245 4.553 4.740 0.096 0.000 0.191 210 N C 1.709 177.206 175.510 -0.022 0.000 1.015 210 N CA 1.770 54.796 53.050 -0.040 0.000 0.864 210 N CB -0.459 37.957 38.487 -0.118 0.000 1.006 210 N HN 0.527 nan 8.380 nan 0.000 0.430 211 A N -0.753 122.055 122.820 -0.020 0.000 2.067 211 A HA 0.070 4.447 4.320 0.096 0.000 0.217 211 A C 2.051 179.614 177.584 -0.035 0.000 1.156 211 A CA 0.676 52.705 52.037 -0.013 0.000 0.683 211 A CB -0.147 18.853 19.000 0.001 0.000 0.808 211 A HN 0.233 nan 8.150 nan 0.000 0.455 212 M N -0.686 118.869 119.600 -0.074 0.000 2.447 212 M HA -0.032 4.505 4.480 0.096 0.000 0.266 212 M C 2.122 178.338 176.300 -0.141 0.000 1.120 212 M CA 1.321 56.566 55.300 -0.090 0.000 1.166 212 M CB 0.150 32.710 32.600 -0.068 0.000 1.349 212 M HN 0.392 nan 8.290 nan 0.000 0.463 213 V N -2.171 117.592 119.914 -0.251 0.000 2.407 213 V HA 0.023 4.201 4.120 0.096 0.000 0.245 213 V C 1.259 177.278 176.094 -0.125 0.000 1.041 213 V CA 0.673 62.827 62.300 -0.244 0.000 1.040 213 V CB -1.184 30.384 31.823 -0.425 0.000 0.671 213 V HN 0.429 nan 8.190 nan 0.000 0.455 214 S N 1.873 117.547 115.700 -0.044 0.000 2.537 214 S HA 0.187 4.714 4.470 0.096 0.000 0.286 214 S C -0.714 173.872 174.600 -0.024 0.000 1.299 214 S CA -0.189 58.015 58.200 0.007 0.000 1.067 214 S CB 0.559 63.817 63.200 0.096 0.000 0.864 214 S HN 0.431 nan 8.310 nan 0.000 0.494 215 P HA -0.173 nan 4.420 nan 0.000 0.217 215 P C 1.240 178.529 177.300 -0.018 0.000 1.158 215 P CA 0.919 63.998 63.100 -0.036 0.000 0.887 215 P CB -0.020 31.656 31.700 -0.040 0.000 0.792 216 L N -1.255 119.967 121.223 -0.001 0.000 2.599 216 L HA 0.101 4.499 4.340 0.096 0.000 0.230 216 L C 0.696 177.568 176.870 0.003 0.000 1.141 216 L CA 0.781 55.624 54.840 0.005 0.000 0.877 216 L CB -1.311 40.758 42.059 0.018 0.000 1.009 216 L HN -0.044 nan 8.230 nan 0.000 0.447 217 K N 1.022 121.421 120.400 -0.002 0.000 3.148 217 K HA -0.220 4.157 4.320 0.096 0.000 0.267 217 K C 0.030 176.630 176.600 0.000 0.000 0.996 217 K CA 0.793 57.076 56.287 -0.007 0.000 0.737 217 K CB -1.570 30.923 32.500 -0.012 0.000 1.308 217 K HN 0.680 nan 8.250 nan 0.000 0.470 218 K N -1.376 119.029 120.400 0.008 0.000 2.617 218 K HA 0.396 4.773 4.320 0.096 0.000 0.293 218 K C -0.902 175.708 176.600 0.017 0.000 1.034 218 K CA -1.102 55.192 56.287 0.012 0.000 0.884 218 K CB 1.029 33.538 32.500 0.015 0.000 1.541 218 K HN -0.116 nan 8.250 nan 0.000 0.409 219 N N 0.750 119.460 118.700 0.016 0.000 2.508 219 N HA 0.271 5.069 4.740 0.096 0.000 0.285 219 N C 0.194 175.721 175.510 0.027 0.000 1.144 219 N CA -0.497 52.564 53.050 0.019 0.000 0.978 219 N CB 1.767 40.262 38.487 0.014 0.000 1.180 219 N HN 0.542 nan 8.380 nan 0.000 0.484 220 V N -1.309 118.625 119.914 0.034 0.000 3.441 220 V HA 0.377 4.554 4.120 0.096 0.000 0.300 220 V C 0.159 176.277 176.094 0.039 0.000 1.091 220 V CA -0.400 61.924 62.300 0.040 0.000 1.099 220 V CB 0.702 32.555 31.823 0.049 0.000 1.138 220 V HN 0.806 nan 8.190 nan 0.000 0.471 221 D N 0.037 120.464 120.400 0.045 0.000 2.533 221 D HA 0.371 5.068 4.640 0.096 0.000 0.247 221 D C 0.794 177.132 176.300 0.063 0.000 1.056 221 D CA -0.318 53.712 54.000 0.051 0.000 1.054 221 D CB 1.300 42.131 40.800 0.051 0.000 1.400 221 D HN 0.658 nan 8.370 nan 0.000 0.533 222 I N -3.047 117.569 120.570 0.078 0.000 2.546 222 I HA -0.135 4.092 4.170 0.096 0.000 0.255 222 I C 1.727 177.901 176.117 0.095 0.000 1.163 222 I CA 0.567 61.924 61.300 0.095 0.000 1.457 222 I CB -0.459 37.620 38.000 0.130 0.000 1.092 222 I HN 0.088 nan 8.210 nan 0.000 0.434 223 M N 1.547 121.202 119.600 0.092 0.000 2.065 223 M HA -0.210 4.328 4.480 0.096 0.000 0.259 223 M C 2.253 178.596 176.300 0.072 0.000 1.069 223 M CA 1.841 57.189 55.300 0.080 0.000 1.110 223 M CB -1.347 31.298 32.600 0.076 0.000 1.328 223 M HN 0.348 nan 8.290 nan 0.000 0.405 224 E N -0.569 119.669 120.200 0.064 0.000 2.171 224 E HA -0.169 4.238 4.350 0.096 0.000 0.197 224 E C 1.994 178.631 176.600 0.062 0.000 0.997 224 E CA 1.327 57.761 56.400 0.057 0.000 0.810 224 E CB 0.019 29.749 29.700 0.050 0.000 0.738 224 E HN 0.305 nan 8.360 nan 0.000 0.467 225 V N -0.264 119.690 119.914 0.067 0.000 2.426 225 V HA -0.057 4.121 4.120 0.096 0.000 0.242 225 V C 2.286 178.427 176.094 0.078 0.000 1.036 225 V CA 1.558 63.899 62.300 0.069 0.000 1.044 225 V CB -0.784 31.080 31.823 0.068 0.000 0.688 225 V HN 0.371 nan 8.190 nan 0.000 0.462 226 G N 0.857 109.704 108.800 0.078 0.000 2.491 226 G HA2 -0.325 3.692 3.960 0.096 0.000 0.218 226 G HA3 -0.325 3.692 3.960 0.096 0.000 0.218 226 G C 1.412 176.370 174.900 0.097 0.000 1.180 226 G CA 1.235 46.380 45.100 0.074 0.000 0.774 226 G HN 0.494 nan 8.290 nan 0.000 0.562 227 N N 0.339 119.103 118.700 0.107 0.000 2.137 227 N HA -0.095 4.703 4.740 0.096 0.000 0.190 227 N C 2.326 177.951 175.510 0.192 0.000 1.017 227 N CA 1.728 54.869 53.050 0.152 0.000 0.859 227 N CB -0.592 37.967 38.487 0.120 0.000 1.002 227 N HN 0.325 nan 8.380 nan 0.000 0.428 228 T N 0.291 114.930 114.554 0.142 0.000 2.896 228 T HA 0.026 4.433 4.350 0.096 0.000 0.263 228 T C 2.188 176.999 174.700 0.185 0.000 1.050 228 T CA 0.513 62.709 62.100 0.159 0.000 1.140 228 T CB -0.194 68.731 68.868 0.096 0.000 0.877 228 T HN -0.030 nan 8.240 nan 0.000 0.457 229 V N 2.078 122.075 119.914 0.139 0.000 2.343 229 V HA -0.165 4.013 4.120 0.096 0.000 0.247 229 V C 2.935 179.115 176.094 0.144 0.000 1.051 229 V CA 1.580 63.951 62.300 0.119 0.000 1.036 229 V CB -1.417 30.460 31.823 0.091 0.000 0.654 229 V HN 0.520 nan 8.190 nan 0.000 0.451 230 A N 0.429 123.365 122.820 0.193 0.000 1.852 230 A HA -0.317 4.060 4.320 0.096 0.000 0.217 230 A C 2.125 179.928 177.584 0.365 0.000 1.215 230 A CA 2.419 54.633 52.037 0.296 0.000 0.641 230 A CB -1.037 18.196 19.000 0.388 0.000 0.838 230 A HN 0.518 nan 8.150 nan 0.000 0.450 231 F N 0.604 120.650 119.950 0.159 0.000 2.087 231 F HA -0.202 4.375 4.527 0.083 0.000 0.299 231 F C 1.722 177.484 175.800 -0.064 0.000 1.100 231 F CA 2.070 59.999 58.000 -0.118 0.000 1.226 231 F CB -0.381 38.519 39.000 -0.165 0.000 0.983 231 F HN 0.141 nan 8.300 nan 0.000 0.479 232 L N -0.749 120.417 121.223 -0.095 0.000 2.622 232 L HA -0.152 4.246 4.340 0.096 0.000 0.233 232 L C 1.379 178.167 176.870 -0.137 0.000 1.156 232 L CA 0.087 54.818 54.840 -0.183 0.000 0.866 232 L CB -0.698 41.358 42.059 -0.005 0.000 0.980 232 L HN 0.300 nan 8.230 nan 0.000 0.448 233 C N -1.296 117.952 119.300 -0.086 0.000 3.336 233 C HA 0.157 4.674 4.460 0.096 0.000 0.291 233 C C 1.550 176.511 174.990 -0.049 0.000 1.363 233 C CA -0.532 58.461 59.018 -0.042 0.000 1.737 233 C CB -0.474 27.277 27.740 0.019 0.000 2.274 233 C HN 0.524 nan 8.230 nan 0.000 0.663 234 S N 0.448 116.070 115.700 -0.129 0.000 2.616 234 S HA 0.270 4.798 4.470 0.096 0.000 0.277 234 S C 0.434 174.922 174.600 -0.187 0.000 1.234 234 S CA -0.108 58.031 58.200 -0.103 0.000 1.028 234 S CB 0.840 63.906 63.200 -0.224 0.000 0.988 234 S HN 0.265 nan 8.310 nan 0.000 0.522 235 D N 1.471 121.810 120.400 -0.101 0.000 2.265 235 D HA -0.101 4.596 4.640 0.096 0.000 0.208 235 D C 1.597 177.809 176.300 -0.146 0.000 0.977 235 D CA 1.378 55.316 54.000 -0.103 0.000 0.871 235 D CB -0.347 40.423 40.800 -0.050 0.000 0.925 235 D HN 0.623 nan 8.370 nan 0.000 0.485 236 M N -0.141 119.334 119.600 -0.209 0.000 2.374 236 M HA -0.034 4.504 4.480 0.096 0.000 0.264 236 M C 1.817 177.910 176.300 -0.345 0.000 1.067 236 M CA 0.907 56.083 55.300 -0.206 0.000 1.103 236 M CB 0.101 32.631 32.600 -0.117 0.000 1.402 236 M HN -0.045 nan 8.290 nan 0.000 0.444 237 A N -0.031 122.444 122.820 -0.574 0.000 2.275 237 A HA 0.038 4.415 4.320 0.096 0.000 0.212 237 A C 1.872 179.304 177.584 -0.253 0.000 1.201 237 A CA 0.765 52.455 52.037 -0.579 0.000 0.843 237 A CB -0.855 17.653 19.000 -0.821 0.000 0.873 237 A HN 0.527 nan 8.150 nan 0.000 0.492 238 T N -3.536 110.910 114.554 -0.180 0.000 3.155 238 T HA 0.055 4.463 4.350 0.096 0.000 0.264 238 T C 1.361 176.018 174.700 -0.073 0.000 1.160 238 T CA 1.152 63.186 62.100 -0.110 0.000 1.075 238 T CB -0.178 68.639 68.868 -0.086 0.000 0.921 238 T HN 0.324 nan 8.240 nan 0.000 0.533 239 G N 0.714 109.475 108.800 -0.065 0.000 2.986 239 G HA2 0.401 4.419 3.960 0.096 0.000 0.213 239 G HA3 0.401 4.419 3.960 0.096 0.000 0.213 239 G C 0.308 175.191 174.900 -0.029 0.000 1.156 239 G CA -0.477 44.602 45.100 -0.035 0.000 0.763 239 G HN 0.592 nan 8.290 nan 0.000 0.547 240 I N 1.205 121.750 120.570 -0.041 0.000 2.330 240 I HA 0.469 4.696 4.170 0.096 0.000 0.289 240 I C -0.263 175.835 176.117 -0.031 0.000 1.001 240 I CA -0.323 60.962 61.300 -0.025 0.000 1.193 240 I CB 2.179 40.170 38.000 -0.015 0.000 1.345 240 I HN -0.130 nan 8.210 nan 0.000 0.461 241 T N 3.387 117.928 114.554 -0.022 0.000 2.894 241 T HA 0.563 4.970 4.350 0.096 0.000 0.309 241 T C 0.444 175.131 174.700 -0.022 0.000 1.208 241 T CA 0.217 62.306 62.100 -0.019 0.000 1.016 241 T CB 1.539 70.396 68.868 -0.018 0.000 1.192 241 T HN 0.983 nan 8.240 nan 0.000 0.491 242 G N 2.195 110.981 108.800 -0.022 0.000 2.179 242 G HA2 -0.175 3.842 3.960 0.096 0.000 0.257 242 G HA3 -0.175 3.842 3.960 0.096 0.000 0.257 242 G C -0.147 174.729 174.900 -0.041 0.000 1.010 242 G CA 0.842 45.919 45.100 -0.038 0.000 0.736 242 G HN 0.873 nan 8.290 nan 0.000 0.513 243 E N -0.595 119.583 120.200 -0.036 0.000 2.212 243 E HA 0.677 5.084 4.350 0.096 0.000 0.270 243 E C -0.300 176.262 176.600 -0.063 0.000 0.956 243 E CA -0.809 55.571 56.400 -0.035 0.000 0.825 243 E CB 1.890 31.582 29.700 -0.014 0.000 1.167 243 E HN 0.355 nan 8.360 nan 0.000 0.400 244 V N 4.370 124.235 119.914 -0.082 0.000 2.349 244 V HA 0.303 4.481 4.120 0.096 0.000 0.284 244 V C -0.729 175.228 176.094 -0.228 0.000 1.014 244 V CA -0.892 61.301 62.300 -0.179 0.000 0.826 244 V CB 1.412 33.095 31.823 -0.234 0.000 1.009 244 V HN 0.559 nan 8.190 nan 0.000 0.431 245 V N 4.485 124.284 119.914 -0.191 0.000 2.432 245 V HA 0.351 4.529 4.120 0.096 0.000 0.275 245 V C -0.139 175.801 176.094 -0.257 0.000 1.043 245 V CA -0.705 61.512 62.300 -0.138 0.000 0.925 245 V CB 0.749 32.550 31.823 -0.036 0.000 0.985 245 V HN 0.863 nan 8.190 nan 0.000 0.466 246 H N 2.846 121.798 119.070 -0.197 0.000 2.652 246 H HA 0.404 5.024 4.556 0.107 0.000 0.298 246 H C -0.146 175.117 175.328 -0.109 0.000 1.076 246 H CA -0.462 55.464 56.048 -0.204 0.000 1.360 246 H CB 1.116 30.602 29.762 -0.460 0.000 1.421 246 H HN 0.406 nan 8.280 nan 0.000 0.464 247 V N 4.450 124.389 119.914 0.042 0.000 2.184 247 V HA 0.085 4.262 4.120 0.096 0.000 0.262 247 V C 0.044 176.188 176.094 0.082 0.000 1.209 247 V CA -0.220 62.115 62.300 0.057 0.000 1.070 247 V CB -0.152 31.699 31.823 0.047 0.000 1.244 247 V HN 0.910 nan 8.190 nan 0.000 0.477 248 D N 2.629 123.095 120.400 0.112 0.000 2.712 248 D HA 0.273 4.971 4.640 0.096 0.000 0.300 248 D C 0.836 177.219 176.300 0.138 0.000 1.521 248 D CA 0.182 54.258 54.000 0.127 0.000 0.790 248 D CB 0.503 41.402 40.800 0.166 0.000 1.155 248 D HN 0.532 nan 8.370 nan 0.000 0.456 249 A N -0.252 122.635 122.820 0.111 0.000 2.979 249 A HA 0.063 4.441 4.320 0.096 0.000 0.260 249 A C 1.772 179.421 177.584 0.107 0.000 1.282 249 A CA 1.508 53.600 52.037 0.091 0.000 0.971 249 A CB -2.020 17.021 19.000 0.069 0.000 1.124 249 A HN 1.664 nan 8.150 nan 0.000 0.826 250 G N -3.586 105.317 108.800 0.171 0.000 2.159 250 G HA2 -0.273 3.745 3.960 0.096 0.000 0.227 250 G HA3 -0.273 3.745 3.960 0.096 0.000 0.227 250 G C 0.614 175.583 174.900 0.114 0.000 0.986 250 G CA 1.248 46.439 45.100 0.152 0.000 0.651 250 G HN 1.892 nan 8.290 nan 0.000 0.523 251 Y N 1.611 121.954 120.300 0.071 0.000 2.207 251 Y HA -0.177 4.430 4.550 0.095 0.000 0.287 251 Y C 2.639 178.513 175.900 -0.044 0.000 1.156 251 Y CA 2.763 60.861 58.100 -0.004 0.000 1.182 251 Y CB -0.269 38.200 38.460 0.015 0.000 0.979 251 Y HN 0.713 nan 8.280 nan 0.000 0.521 252 H N -1.881 117.130 119.070 -0.099 0.000 2.421 252 H HA -0.165 4.453 4.556 0.103 0.000 0.298 252 H C 1.909 177.062 175.328 -0.291 0.000 1.087 252 H CA 1.234 57.119 56.048 -0.272 0.000 1.330 252 H CB -1.194 28.212 29.762 -0.594 0.000 1.388 252 H HN 0.379 nan 8.280 nan 0.000 0.526 253 C N 0.718 119.480 119.300 -0.896 0.000 2.396 253 C HA 0.663 5.180 4.460 0.096 0.000 0.334 253 C C 0.158 174.911 174.990 -0.395 0.000 1.313 253 C CA -0.779 57.803 59.018 -0.727 0.000 1.719 253 C CB -1.520 25.717 27.740 -0.839 0.000 1.893 253 C HN 0.350 nan 8.230 nan 0.000 0.589 254 V N 0.455 120.153 119.914 -0.360 0.000 3.012 254 V HA 0.666 4.844 4.120 0.096 0.000 0.307 254 V C -0.618 175.323 176.094 -0.256 0.000 1.166 254 V CA -0.028 62.104 62.300 -0.280 0.000 0.974 254 V CB 2.338 33.992 31.823 -0.282 0.000 1.040 254 V HN 0.325 nan 8.190 nan 0.000 0.428 255 S N 4.947 120.542 115.700 -0.175 0.000 2.496 255 S HA 0.675 5.202 4.470 0.096 0.000 0.221 255 S C -0.623 173.929 174.600 -0.080 0.000 1.260 255 S CA -0.544 57.579 58.200 -0.128 0.000 1.181 255 S CB 0.145 63.285 63.200 -0.099 0.000 1.136 255 S HN 0.581 nan 8.310 nan 0.000 0.467 256 M N 1.738 121.301 119.600 -0.061 0.000 2.826 256 M HA 0.705 5.243 4.480 0.096 0.000 0.288 256 M C 1.074 177.411 176.300 0.062 0.000 1.141 256 M CA -1.012 54.283 55.300 -0.008 0.000 0.816 256 M CB 0.697 33.283 32.600 -0.023 0.000 1.704 256 M HN 0.501 nan 8.290 nan 0.000 0.497 257 G N -0.184 108.674 108.800 0.095 0.000 2.851 257 G HA2 0.305 4.322 3.960 0.096 0.000 0.208 257 G HA3 0.305 4.322 3.960 0.096 0.000 0.208 257 G C -0.470 174.558 174.900 0.214 0.000 1.894 257 G CA -0.320 44.852 45.100 0.120 0.000 0.732 257 G HN 0.597 nan 8.290 nan 0.000 0.802 258 N N 0.793 119.579 118.700 0.144 0.000 2.438 258 N HA 0.472 5.269 4.740 0.096 0.000 0.282 258 N C 0.143 175.747 175.510 0.158 0.000 1.037 258 N CA -0.186 52.966 53.050 0.170 0.000 0.942 258 N CB 2.358 40.894 38.487 0.082 0.000 1.136 258 N HN 0.137 nan 8.380 nan 0.000 0.481 259 V N 1.386 121.421 119.914 0.201 0.000 3.403 259 V HA 0.427 4.604 4.120 0.096 0.000 0.305 259 V C 0.501 176.649 176.094 0.090 0.000 1.060 259 V CA -0.649 61.716 62.300 0.108 0.000 1.053 259 V CB 0.515 32.381 31.823 0.072 0.000 1.198 259 V HN 0.424 nan 8.190 nan 0.000 0.447 260 L N 1.456 122.714 121.223 0.059 0.000 2.481 260 L HA 0.452 4.850 4.340 0.096 0.000 0.255 260 L C -0.420 176.475 176.870 0.043 0.000 1.192 260 L CA 0.177 55.047 54.840 0.050 0.000 0.924 260 L CB 0.964 43.044 42.059 0.035 0.000 1.179 260 L HN 0.423 nan 8.230 nan 0.000 0.491 261 L N 1.703 122.958 121.223 0.054 0.000 2.483 261 L HA 0.154 4.551 4.340 0.096 0.000 0.275 261 L C 0.615 177.509 176.870 0.041 0.000 1.220 261 L CA 0.365 55.232 54.840 0.046 0.000 0.833 261 L CB 0.823 42.917 42.059 0.058 0.000 1.102 261 L HN 0.616 nan 8.230 nan 0.000 0.490 262 E N 3.097 123.314 120.200 0.029 0.000 2.593 262 E HA 0.070 4.477 4.350 0.096 0.000 0.232 262 E C -0.985 175.622 176.600 0.011 0.000 1.026 262 E CA -0.644 55.762 56.400 0.011 0.000 0.772 262 E CB 0.298 29.994 29.700 -0.005 0.000 1.310 262 E HN 0.485 nan 8.360 nan 0.000 0.413 263 H N 2.770 121.810 119.070 -0.050 0.000 2.955 263 H HA 0.071 4.684 4.556 0.096 0.000 0.290 263 H C -0.793 174.444 175.328 -0.151 0.000 1.047 263 H CA 0.392 56.395 56.048 -0.075 0.000 1.484 263 H CB 0.147 29.860 29.762 -0.082 0.000 1.501 263 H HN 0.498 nan 8.280 nan 0.000 0.521 264 H N 3.377 122.408 119.070 -0.064 0.000 2.548 264 H HA 0.192 4.805 4.556 0.095 0.000 0.331 264 H C -0.164 175.057 175.328 -0.177 0.000 1.093 264 H CA 0.055 56.033 56.048 -0.118 0.000 1.367 264 H CB 0.512 30.174 29.762 -0.166 0.000 1.455 264 H HN 0.658 nan 8.280 nan 0.000 0.519 265 H N 1.418 120.443 119.070 -0.075 0.000 2.572 265 H HA 0.301 4.914 4.556 0.096 0.000 0.359 265 H C -0.528 174.510 175.328 -0.484 0.000 1.134 265 H CA -0.786 55.134 56.048 -0.213 0.000 1.187 265 H CB 1.014 30.642 29.762 -0.223 0.000 1.597 265 H HN 0.672 nan 8.280 nan 0.000 0.524 266 H N 2.820 121.828 119.070 -0.103 0.000 2.481 266 H HA 0.217 4.830 4.556 0.096 0.000 0.333 266 H C -0.484 174.657 175.328 -0.311 0.000 1.066 266 H CA -0.624 55.325 56.048 -0.165 0.000 1.209 266 H CB 1.106 30.825 29.762 -0.072 0.000 1.445 266 H HN 0.606 nan 8.280 nan 0.000 0.488 267 H N 2.939 122.043 119.070 0.056 0.000 2.511 267 H HA 0.225 4.839 4.556 0.096 0.000 0.328 267 H C -0.084 175.214 175.328 -0.050 0.000 1.044 267 H CA -0.334 55.727 56.048 0.022 0.000 1.212 267 H CB 1.192 30.955 29.762 0.002 0.000 1.428 267 H HN 0.720 nan 8.280 nan 0.000 0.483 268 H N 0.000 119.176 119.070 0.176 0.000 2.539 268 H HA 0.000 4.613 4.556 0.096 0.000 0.296 268 H CA 0.000 56.114 56.048 0.110 0.000 1.023 268 H CB 0.000 29.808 29.762 0.077 0.000 1.292 268 H HN 0.000 nan 8.280 nan 0.000 0.496