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 1eta_1_1 DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTTA VVTNPKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.922 174.900 0.037 0.000 0.946 1 G CA 0.000 45.117 45.100 0.029 0.000 0.502 2 P HA 0.120 nan 4.420 nan 0.000 0.215 2 P C 0.984 178.312 177.300 0.048 0.000 1.165 2 P CA 3.094 66.229 63.100 0.059 0.000 0.840 2 P CB 0.030 31.765 31.700 0.059 0.000 0.556 3 T N -5.741 108.838 114.554 0.043 0.000 6.085 3 T HA 0.186 4.536 4.350 0.001 0.000 0.278 3 T C 0.592 175.307 174.700 0.025 0.000 2.047 3 T CA 0.404 62.520 62.100 0.027 0.000 3.431 3 T CB -1.475 67.404 68.868 0.018 0.000 0.768 3 T HN 0.639 nan 8.240 nan 0.000 0.331 4 G N 0.186 109.003 108.800 0.029 0.000 2.188 4 G HA2 0.273 4.233 3.960 0.001 0.000 0.112 4 G HA3 0.273 4.233 3.960 0.001 0.000 0.112 4 G C 0.291 175.185 174.900 -0.010 0.000 1.048 4 G CA 0.909 46.022 45.100 0.021 0.000 0.720 4 G HN 1.467 nan 8.290 nan 0.000 0.487 5 T N -2.852 111.683 114.554 -0.031 0.000 5.335 5 T HA 0.219 4.569 4.350 0.001 0.000 0.266 5 T C 1.398 176.046 174.700 -0.085 0.000 2.218 5 T CA 1.664 63.713 62.100 -0.085 0.000 2.774 5 T CB -1.355 67.464 68.868 -0.082 0.000 0.314 5 T HN 1.883 nan 8.240 nan 0.000 0.185 6 G N 1.292 110.057 108.800 -0.058 0.000 2.892 6 G HA2 0.513 4.473 3.960 0.001 0.000 0.184 6 G HA3 0.513 4.473 3.960 0.001 0.000 0.184 6 G C -0.500 174.378 174.900 -0.038 0.000 1.238 6 G CA 0.362 45.432 45.100 -0.050 0.000 0.722 6 G HN 0.745 nan 8.290 nan 0.000 0.777 7 E N 0.472 120.662 120.200 -0.018 0.000 2.470 7 E HA 0.162 4.512 4.350 0.001 0.000 0.323 7 E C 0.216 176.819 176.600 0.005 0.000 1.077 7 E CA 0.363 56.758 56.400 -0.008 0.000 0.652 7 E CB 0.052 29.747 29.700 -0.007 0.000 1.318 7 E HN 0.240 nan 8.360 nan 0.000 0.402 8 S N 2.637 118.350 115.700 0.021 0.000 2.563 8 S HA -0.200 4.271 4.470 0.001 0.000 0.225 8 S C 1.194 175.810 174.600 0.026 0.000 1.146 8 S CA 1.806 60.026 58.200 0.033 0.000 1.500 8 S CB 0.063 63.301 63.200 0.064 0.000 1.099 8 S HN 0.499 nan 8.310 nan 0.000 0.393 9 K N -0.527 119.896 120.400 0.038 0.000 2.372 9 K HA 0.401 4.721 4.320 0.001 0.000 0.200 9 K C -0.191 176.424 176.600 0.026 0.000 1.022 9 K CA 0.125 56.428 56.287 0.026 0.000 1.125 9 K CB -0.394 32.125 32.500 0.032 0.000 0.855 9 K HN 0.464 nan 8.250 nan 0.000 0.524 10 C N 2.351 121.669 119.300 0.030 0.000 2.767 10 C HA -0.039 4.421 4.460 0.001 0.000 0.283 10 C C -1.391 173.626 174.990 0.046 0.000 0.945 10 C CA -0.641 58.396 59.018 0.033 0.000 2.713 10 C CB -0.494 27.277 27.740 0.052 0.000 1.596 10 C HN 0.473 nan 8.230 nan 0.000 0.419 11 P HA 0.163 nan 4.420 nan 0.000 0.235 11 P C 0.092 177.438 177.300 0.076 0.000 1.177 11 P CA 0.702 63.880 63.100 0.130 0.000 0.785 11 P CB 0.393 32.251 31.700 0.262 0.000 0.885 12 L N -0.101 121.059 121.223 -0.105 0.000 2.482 12 L HA 0.541 4.881 4.340 0.001 0.000 0.269 12 L C -1.083 175.737 176.870 -0.083 0.000 0.967 12 L CA -0.670 54.083 54.840 -0.144 0.000 0.851 12 L CB 1.773 43.547 42.059 -0.474 0.000 1.242 12 L HN -0.225 nan 8.230 nan 0.000 0.404 13 M N 4.638 124.215 119.600 -0.039 0.000 2.530 13 M HA 0.698 5.179 4.480 0.001 0.000 0.307 13 M C -1.624 174.611 176.300 -0.110 0.000 1.161 13 M CA -0.745 54.506 55.300 -0.081 0.000 0.903 13 M CB 2.384 34.978 32.600 -0.010 0.000 1.711 13 M HN 0.361 nan 8.290 nan 0.000 0.451 14 V N 3.060 122.869 119.914 -0.175 0.000 2.588 14 V HA 0.541 4.662 4.120 0.001 0.000 0.304 14 V C -0.886 175.105 176.094 -0.172 0.000 1.042 14 V CA -0.857 61.355 62.300 -0.147 0.000 0.877 14 V CB 2.145 33.888 31.823 -0.133 0.000 0.996 14 V HN 0.827 nan 8.190 nan 0.000 0.425 15 K N 3.461 123.786 120.400 -0.125 0.000 2.507 15 K HA 0.783 5.104 4.320 0.001 0.000 0.252 15 K C -1.769 174.770 176.600 -0.102 0.000 0.943 15 K CA -0.408 55.812 56.287 -0.111 0.000 0.808 15 K CB 2.047 34.503 32.500 -0.074 0.000 1.142 15 K HN 0.480 nan 8.250 nan 0.000 0.426 16 V N 5.473 125.313 119.914 -0.124 0.000 2.540 16 V HA 0.511 4.631 4.120 0.001 0.000 0.302 16 V C -0.548 175.468 176.094 -0.131 0.000 1.035 16 V CA -0.893 61.321 62.300 -0.144 0.000 0.873 16 V CB 1.421 33.110 31.823 -0.222 0.000 0.992 16 V HN 0.708 nan 8.190 nan 0.000 0.428 17 L N 2.905 124.074 121.223 -0.090 0.000 2.342 17 L HA 0.635 4.976 4.340 0.001 0.000 0.271 17 L C -0.838 176.021 176.870 -0.018 0.000 1.008 17 L CA -0.546 54.267 54.840 -0.044 0.000 0.818 17 L CB 2.312 44.371 42.059 0.000 0.000 1.296 17 L HN 0.599 nan 8.230 nan 0.000 0.427 18 D N 1.352 121.769 120.400 0.029 0.000 2.392 18 D HA 0.352 4.992 4.640 0.001 0.000 0.228 18 D C 0.423 176.841 176.300 0.197 0.000 1.074 18 D CA -0.321 53.769 54.000 0.151 0.000 0.838 18 D CB 2.186 43.085 40.800 0.165 0.000 1.067 18 D HN 0.609 nan 8.370 nan 0.000 0.511 19 A N 3.290 126.261 122.820 0.252 0.000 2.206 19 A HA 0.034 4.355 4.320 0.001 0.000 0.211 19 A C 1.828 179.531 177.584 0.198 0.000 1.158 19 A CA 0.430 52.583 52.037 0.194 0.000 0.761 19 A CB 0.184 19.288 19.000 0.174 0.000 0.801 19 A HN 0.479 nan 8.150 nan 0.000 0.473 20 V N -0.778 119.306 119.914 0.283 0.000 2.426 20 V HA -0.044 4.077 4.120 0.001 0.000 0.242 20 V C 2.370 178.575 176.094 0.184 0.000 1.036 20 V CA 1.688 64.129 62.300 0.235 0.000 1.044 20 V CB -0.437 31.576 31.823 0.316 0.000 0.688 20 V HN 0.507 nan 8.190 nan 0.000 0.462 21 R N -0.164 120.457 120.500 0.201 0.000 2.290 21 R HA 0.295 4.635 4.340 0.001 0.000 0.197 21 R C 1.281 177.642 176.300 0.102 0.000 0.913 21 R CA 0.635 56.818 56.100 0.137 0.000 1.040 21 R CB 0.436 30.821 30.300 0.141 0.000 0.992 21 R HN 0.526 nan 8.270 nan 0.000 0.500 22 G N 1.734 110.597 108.800 0.106 0.000 2.324 22 G HA2 -0.276 3.684 3.960 0.001 0.000 0.292 22 G HA3 -0.276 3.684 3.960 0.001 0.000 0.292 22 G C -0.218 174.719 174.900 0.063 0.000 1.079 22 G CA 0.528 45.674 45.100 0.076 0.000 1.026 22 G HN 0.436 nan 8.290 nan 0.000 0.506 23 S N -1.278 114.463 115.700 0.068 0.000 2.625 23 S HA 0.900 5.371 4.470 0.001 0.000 0.271 23 S C -3.075 171.545 174.600 0.032 0.000 1.161 23 S CA -1.133 57.096 58.200 0.048 0.000 0.820 23 S CB 2.956 66.191 63.200 0.057 0.000 1.137 23 S HN 0.176 nan 8.310 nan 0.000 0.470 24 P HA 0.366 nan 4.420 nan 0.000 0.269 24 P C -0.958 176.320 177.300 -0.037 0.000 1.215 24 P CA -0.170 62.917 63.100 -0.022 0.000 0.780 24 P CB 0.230 31.917 31.700 -0.021 0.000 0.898 25 A N 3.641 126.383 122.820 -0.130 0.000 2.294 25 A HA 0.464 4.784 4.320 0.001 0.000 0.316 25 A C 0.137 177.609 177.584 -0.188 0.000 1.359 25 A CA -0.563 51.301 52.037 -0.288 0.000 0.956 25 A CB -0.779 17.804 19.000 -0.694 0.000 1.155 25 A HN 0.434 nan 8.150 nan 0.000 0.544 26 I N 1.665 122.228 120.570 -0.011 0.000 2.428 26 I HA 0.240 4.410 4.170 0.001 0.000 0.296 26 I C 0.982 177.123 176.117 0.041 0.000 0.985 26 I CA -0.393 60.910 61.300 0.005 0.000 1.260 26 I CB 1.139 39.156 38.000 0.028 0.000 1.389 26 I HN 0.923 nan 8.210 nan 0.000 0.484 27 N N 2.592 121.288 118.700 -0.007 0.000 2.754 27 N HA -0.147 4.593 4.740 0.001 0.000 0.248 27 N C -0.888 174.621 175.510 -0.003 0.000 1.093 27 N CA -0.075 52.973 53.050 -0.002 0.000 0.699 27 N CB -0.288 38.211 38.487 0.019 0.000 1.016 27 N HN 0.303 nan 8.380 nan 0.000 0.552 28 V N 1.035 120.909 119.914 -0.068 0.000 2.461 28 V HA 0.576 4.697 4.120 0.001 0.000 0.275 28 V C 1.003 177.046 176.094 -0.086 0.000 1.047 28 V CA -0.078 62.159 62.300 -0.104 0.000 0.955 28 V CB 1.156 32.819 31.823 -0.267 0.000 0.988 28 V HN 0.363 nan 8.190 nan 0.000 0.471 29 A N 5.478 128.273 122.820 -0.041 0.000 2.401 29 A HA 0.646 4.966 4.320 0.001 0.000 0.259 29 A C -0.360 177.191 177.584 -0.056 0.000 1.103 29 A CA -0.198 51.812 52.037 -0.044 0.000 0.789 29 A CB 0.505 19.538 19.000 0.054 0.000 1.035 29 A HN 0.715 nan 8.150 nan 0.000 0.491 30 V N 4.115 123.929 119.914 -0.167 0.000 2.709 30 V HA 0.400 4.521 4.120 0.001 0.000 0.308 30 V C -0.665 175.226 176.094 -0.338 0.000 1.062 30 V CA -0.631 61.585 62.300 -0.141 0.000 0.901 30 V CB 1.851 33.592 31.823 -0.137 0.000 1.003 30 V HN 0.968 nan 8.190 nan 0.000 0.425 31 H N 2.732 121.731 119.070 -0.118 0.000 2.547 31 H HA 0.635 5.191 4.556 0.001 0.000 0.342 31 H C -1.147 173.997 175.328 -0.307 0.000 1.048 31 H CA -0.503 55.396 56.048 -0.248 0.000 1.204 31 H CB 2.473 32.109 29.762 -0.209 0.000 1.493 31 H HN 0.410 nan 8.280 nan 0.000 0.511 32 V N 4.488 124.211 119.914 -0.318 0.000 2.513 32 V HA 0.387 4.507 4.120 0.001 0.000 0.299 32 V C -0.522 175.378 176.094 -0.324 0.000 1.035 32 V CA -0.632 61.590 62.300 -0.131 0.000 0.889 32 V CB 1.069 32.956 31.823 0.106 0.000 0.988 32 V HN 0.475 nan 8.190 nan 0.000 0.440 33 F N 2.337 122.377 119.950 0.149 0.000 2.603 33 F HA 0.742 5.270 4.527 0.001 0.000 0.317 33 F C 0.078 175.997 175.800 0.198 0.000 1.066 33 F CA -0.849 57.276 58.000 0.207 0.000 0.941 33 F CB 1.994 41.079 39.000 0.140 0.000 1.291 33 F HN 0.330 nan 8.300 nan 0.000 0.472 34 R N 1.595 122.320 120.500 0.376 0.000 2.621 34 R HA 0.428 4.769 4.340 0.001 0.000 0.292 34 R C -1.180 175.122 176.300 0.004 0.000 0.969 34 R CA -0.940 55.106 56.100 -0.090 0.000 0.887 34 R CB 1.749 31.798 30.300 -0.418 0.000 1.180 34 R HN 0.723 nan 8.270 nan 0.000 0.450 35 K N 2.516 122.742 120.400 -0.290 0.000 2.349 35 K HA 0.263 4.584 4.320 0.001 0.000 0.288 35 K C -0.470 175.918 176.600 -0.353 0.000 1.058 35 K CA -0.019 55.910 56.287 -0.596 0.000 0.953 35 K CB 1.089 33.051 32.500 -0.897 0.000 0.997 35 K HN 0.649 nan 8.250 nan 0.000 0.477 36 A N 3.348 126.008 122.820 -0.266 0.000 2.259 36 A HA 0.484 4.805 4.320 0.001 0.000 0.278 36 A C 1.207 178.687 177.584 -0.173 0.000 1.107 36 A CA 0.321 52.261 52.037 -0.163 0.000 0.828 36 A CB 0.365 19.312 19.000 -0.088 0.000 1.111 36 A HN 0.911 nan 8.150 nan 0.000 0.498 37 A N 0.171 122.921 122.820 -0.117 0.000 1.917 37 A HA -0.198 4.123 4.320 0.001 0.000 0.219 37 A C 1.536 179.054 177.584 -0.110 0.000 1.182 37 A CA 2.089 54.064 52.037 -0.104 0.000 0.633 37 A CB -0.794 18.164 19.000 -0.070 0.000 0.819 37 A HN 0.912 nan 8.150 nan 0.000 0.448 38 D N -1.760 118.577 120.400 -0.105 0.000 2.352 38 D HA -0.051 4.590 4.640 0.001 0.000 0.232 38 D C -0.001 176.216 176.300 -0.137 0.000 1.055 38 D CA 0.999 54.939 54.000 -0.100 0.000 0.891 38 D CB -0.393 40.362 40.800 -0.074 0.000 0.897 38 D HN 0.421 nan 8.370 nan 0.000 0.529 39 D N -0.079 120.204 120.400 -0.195 0.000 3.068 39 D HA -0.146 4.494 4.640 0.001 0.000 0.218 39 D C -0.375 175.714 176.300 -0.351 0.000 1.145 39 D CA 1.430 55.264 54.000 -0.276 0.000 0.896 39 D CB -1.250 39.431 40.800 -0.199 0.000 1.105 39 D HN 0.537 nan 8.370 nan 0.000 0.423 40 T N -3.485 110.885 114.554 -0.306 0.000 2.952 40 T HA 0.608 4.959 4.350 0.001 0.000 0.286 40 T C -0.034 174.452 174.700 -0.357 0.000 1.024 40 T CA -0.781 61.150 62.100 -0.282 0.000 1.029 40 T CB 0.954 69.761 68.868 -0.102 0.000 1.094 40 T HN 0.218 nan 8.240 nan 0.000 0.515 41 W N 1.533 122.793 121.300 -0.067 0.000 2.387 41 W HA 0.416 5.076 4.660 0.001 0.000 0.310 41 W C 0.277 176.848 176.519 0.087 0.000 1.181 41 W CA -0.687 56.633 57.345 -0.042 0.000 1.333 41 W CB 0.386 29.714 29.460 -0.220 0.000 1.286 41 W HN 0.659 nan 8.180 nan 0.000 0.455 42 E N 4.733 125.155 120.200 0.370 0.000 2.231 42 E HA 0.278 4.628 4.350 0.001 0.000 0.277 42 E C -2.250 174.638 176.600 0.479 0.000 0.999 42 E CA -2.254 54.349 56.400 0.338 0.000 0.827 42 E CB 0.757 30.577 29.700 0.201 0.000 1.101 42 E HN -0.004 nan 8.360 nan 0.000 0.393 43 P HA -0.099 nan 4.420 nan 0.000 0.264 43 P C -0.894 176.509 177.300 0.171 0.000 1.183 43 P CA 0.510 63.710 63.100 0.167 0.000 0.763 43 P CB 0.280 32.047 31.700 0.111 0.000 0.807 44 F N 2.950 122.845 119.950 -0.092 0.000 2.577 44 F HA 0.592 5.119 4.527 0.001 0.000 0.282 44 F C -0.101 175.668 175.800 -0.051 0.000 0.957 44 F CA 0.471 58.473 58.000 0.003 0.000 1.168 44 F CB 0.569 39.644 39.000 0.124 0.000 0.958 44 F HN 0.395 nan 8.300 nan 0.000 0.702 45 A N -0.027 122.744 122.820 -0.082 0.000 2.590 45 A HA 0.619 4.939 4.320 0.001 0.000 0.294 45 A C -1.148 176.317 177.584 -0.197 0.000 1.046 45 A CA 0.053 51.981 52.037 -0.181 0.000 0.684 45 A CB 0.495 19.398 19.000 -0.162 0.000 1.279 45 A HN 0.530 nan 8.150 nan 0.000 0.415 46 S N -0.306 115.256 115.700 -0.229 0.000 2.607 46 S HA 1.000 5.470 4.470 0.001 0.000 0.273 46 S C -0.178 174.265 174.600 -0.262 0.000 1.148 46 S CA -0.099 57.899 58.200 -0.337 0.000 0.833 46 S CB 1.404 64.296 63.200 -0.513 0.000 1.130 46 S HN 2.671 nan 8.310 nan 0.000 0.470 47 G N 0.278 108.911 108.800 -0.280 0.000 2.441 47 G HA2 0.557 4.517 3.960 0.001 0.000 0.294 47 G HA3 0.557 4.517 3.960 0.001 0.000 0.294 47 G C -2.321 172.469 174.900 -0.182 0.000 1.393 47 G CA -0.903 44.083 45.100 -0.190 0.000 0.796 47 G HN 0.729 nan 8.290 nan 0.000 0.494 48 K N 0.210 120.531 120.400 -0.130 0.000 2.318 48 K HA 0.633 4.954 4.320 0.001 0.000 0.249 48 K C 0.214 176.751 176.600 -0.104 0.000 0.942 48 K CA -0.649 55.574 56.287 -0.108 0.000 0.808 48 K CB 2.054 34.509 32.500 -0.075 0.000 1.189 48 K HN 0.808 nan 8.250 nan 0.000 0.428 49 T N -0.789 113.698 114.554 -0.110 0.000 2.926 49 T HA 0.074 4.425 4.350 0.001 0.000 0.307 49 T C 0.728 175.383 174.700 -0.075 0.000 1.059 49 T CA -0.644 61.388 62.100 -0.112 0.000 1.122 49 T CB 0.833 69.618 68.868 -0.138 0.000 0.972 49 T HN 0.568 nan 8.240 nan 0.000 0.545 50 S N 1.794 117.456 115.700 -0.063 0.000 2.652 50 S HA 0.222 4.692 4.470 0.001 0.000 0.267 50 S C 1.142 175.727 174.600 -0.025 0.000 1.201 50 S CA -0.841 57.341 58.200 -0.030 0.000 0.996 50 S CB 0.480 63.678 63.200 -0.004 0.000 1.054 50 S HN 0.744 nan 8.310 nan 0.000 0.561 51 E N 0.830 121.024 120.200 -0.009 0.000 2.333 51 E HA -0.077 4.274 4.350 0.001 0.000 0.198 51 E C 1.817 178.415 176.600 -0.004 0.000 1.007 51 E CA 1.315 57.713 56.400 -0.003 0.000 0.845 51 E CB -0.624 29.077 29.700 0.002 0.000 0.766 51 E HN 0.763 nan 8.360 nan 0.000 0.507 52 S N -0.967 114.731 115.700 -0.003 0.000 2.577 52 S HA 0.313 4.783 4.470 0.001 0.000 0.219 52 S C 1.488 176.074 174.600 -0.023 0.000 0.962 52 S CA 0.304 58.503 58.200 -0.001 0.000 0.921 52 S CB 0.329 63.541 63.200 0.020 0.000 0.789 52 S HN 0.264 nan 8.310 nan 0.000 0.497 53 G N 0.805 109.578 108.800 -0.045 0.000 2.153 53 G HA2 -0.246 3.714 3.960 0.001 0.000 0.252 53 G HA3 -0.246 3.714 3.960 0.001 0.000 0.252 53 G C -0.310 174.523 174.900 -0.111 0.000 0.994 53 G CA 0.332 45.381 45.100 -0.084 0.000 0.698 53 G HN 0.633 nan 8.290 nan 0.000 0.521 54 E N -1.164 118.968 120.200 -0.113 0.000 2.221 54 E HA 0.735 5.086 4.350 0.001 0.000 0.268 54 E C -0.831 175.599 176.600 -0.283 0.000 0.933 54 E CA -1.132 55.141 56.400 -0.212 0.000 0.809 54 E CB 2.248 31.821 29.700 -0.210 0.000 1.190 54 E HN 0.185 nan 8.360 nan 0.000 0.406 55 L N 2.315 123.287 121.223 -0.419 0.000 2.404 55 L HA 0.392 4.733 4.340 0.001 0.000 0.272 55 L C -1.619 174.945 176.870 -0.509 0.000 0.980 55 L CA -0.227 54.398 54.840 -0.358 0.000 0.836 55 L CB 0.818 42.744 42.059 -0.221 0.000 1.238 55 L HN 0.589 nan 8.230 nan 0.000 0.408 56 H N 2.625 121.656 119.070 -0.066 0.000 2.737 56 H HA 0.753 5.310 4.556 0.001 0.000 0.358 56 H C 0.745 176.030 175.328 -0.071 0.000 1.187 56 H CA -0.409 55.601 56.048 -0.063 0.000 1.221 56 H CB 1.732 31.464 29.762 -0.050 0.000 1.799 56 H HN 0.762 nan 8.280 nan 0.000 0.568 57 G N 0.325 109.168 108.800 0.071 0.000 2.176 57 G HA2 -0.273 3.687 3.960 0.001 0.000 0.252 57 G HA3 -0.273 3.687 3.960 0.001 0.000 0.252 57 G C 0.646 175.513 174.900 -0.055 0.000 1.024 57 G CA 0.578 45.677 45.100 -0.001 0.000 0.755 57 G HN 0.524 nan 8.290 nan 0.000 0.507 58 L N -1.154 120.021 121.223 -0.081 0.000 2.217 58 L HA 0.260 4.600 4.340 0.001 0.000 0.211 58 L C 1.625 178.411 176.870 -0.140 0.000 1.107 58 L CA 1.722 56.493 54.840 -0.114 0.000 0.783 58 L CB 0.083 42.077 42.059 -0.109 0.000 0.919 58 L HN 0.468 nan 8.230 nan 0.000 0.442 59 T N -2.167 112.316 114.554 -0.119 0.000 2.661 59 T HA 0.395 4.746 4.350 0.001 0.000 0.305 59 T C -1.015 173.662 174.700 -0.038 0.000 1.441 59 T CA -0.144 61.896 62.100 -0.100 0.000 0.999 59 T CB 1.546 70.397 68.868 -0.028 0.000 1.650 59 T HN 0.131 nan 8.240 nan 0.000 0.489 60 T N -1.344 113.230 114.554 0.033 0.000 2.907 60 T HA 0.535 4.886 4.350 0.001 0.000 0.290 60 T C 0.965 175.764 174.700 0.165 0.000 1.066 60 T CA -0.445 61.697 62.100 0.070 0.000 1.012 60 T CB 1.721 70.618 68.868 0.049 0.000 1.184 60 T HN 0.716 nan 8.240 nan 0.000 0.522 61 E N 0.190 120.483 120.200 0.154 0.000 2.118 61 E HA -0.219 4.131 4.350 0.001 0.000 0.195 61 E C 1.748 178.461 176.600 0.188 0.000 0.992 61 E CA 1.528 58.043 56.400 0.193 0.000 0.804 61 E CB 0.012 29.789 29.700 0.129 0.000 0.741 61 E HN 0.807 nan 8.360 nan 0.000 0.458 62 E N 0.032 120.318 120.200 0.142 0.000 2.072 62 E HA -0.194 4.156 4.350 0.001 0.000 0.191 62 E C 1.995 178.691 176.600 0.161 0.000 0.985 62 E CA 1.078 57.552 56.400 0.123 0.000 0.801 62 E CB 0.044 29.794 29.700 0.083 0.000 0.750 62 E HN 0.278 nan 8.360 nan 0.000 0.452 63 E N -0.233 120.087 120.200 0.200 0.000 2.216 63 E HA -0.131 4.219 4.350 0.001 0.000 0.192 63 E C 0.128 177.021 176.600 0.488 0.000 0.988 63 E CA 0.093 56.652 56.400 0.265 0.000 0.834 63 E CB 0.094 29.892 29.700 0.163 0.000 0.772 63 E HN 0.085 nan 8.360 nan 0.000 0.479 64 F N 3.639 123.745 119.950 0.259 0.000 2.626 64 F HA 0.148 4.675 4.527 0.000 0.000 0.353 64 F C 0.070 175.961 175.800 0.152 0.000 1.230 64 F CA -1.200 56.932 58.000 0.220 0.000 1.298 64 F CB -0.413 38.663 39.000 0.126 0.000 1.670 64 F HN -0.190 nan 8.300 nan 0.000 0.633 65 V N 0.816 120.824 119.914 0.157 0.000 3.295 65 V HA 0.365 4.485 4.120 0.001 0.000 0.308 65 V C 0.526 176.581 176.094 -0.064 0.000 1.068 65 V CA -1.143 61.176 62.300 0.031 0.000 1.062 65 V CB 0.724 32.601 31.823 0.091 0.000 1.162 65 V HN 0.485 nan 8.190 nan 0.000 0.456 66 E N 0.266 120.430 120.200 -0.058 0.000 2.502 66 E HA 0.445 4.796 4.350 0.001 0.000 0.261 66 E C 0.187 176.752 176.600 -0.057 0.000 0.974 66 E CA 0.998 57.361 56.400 -0.061 0.000 0.936 66 E CB 0.121 29.797 29.700 -0.040 0.000 0.926 66 E HN 1.266 nan 8.360 nan 0.000 0.459 67 G N 2.787 111.546 108.800 -0.069 0.000 2.315 67 G HA2 0.209 4.169 3.960 0.001 0.000 0.294 67 G HA3 0.209 4.169 3.960 0.001 0.000 0.294 67 G C -1.389 173.344 174.900 -0.277 0.000 1.300 67 G CA -0.931 44.022 45.100 -0.246 0.000 0.843 67 G HN 0.492 nan 8.290 nan 0.000 0.527 68 I N 0.831 121.152 120.570 -0.415 0.000 2.339 68 I HA 0.470 4.641 4.170 0.001 0.000 0.290 68 I C -0.926 174.955 176.117 -0.394 0.000 0.994 68 I CA -0.622 60.511 61.300 -0.280 0.000 1.191 68 I CB 1.345 39.255 38.000 -0.149 0.000 1.343 68 I HN 0.390 nan 8.210 nan 0.000 0.458 69 Y N 4.780 124.858 120.300 -0.370 0.000 2.509 69 Y HA 0.518 5.069 4.550 0.000 0.000 0.341 69 Y C -0.034 175.698 175.900 -0.281 0.000 1.038 69 Y CA -0.859 57.034 58.100 -0.346 0.000 1.089 69 Y CB 1.961 40.016 38.460 -0.676 0.000 1.241 69 Y HN 0.392 nan 8.280 nan 0.000 0.468 70 K N 1.568 121.960 120.400 -0.014 0.000 2.471 70 K HA 0.698 5.018 4.320 0.001 0.000 0.252 70 K C -2.176 174.468 176.600 0.073 0.000 0.938 70 K CA -0.584 55.619 56.287 -0.140 0.000 0.796 70 K CB 1.392 33.441 32.500 -0.752 0.000 1.161 70 K HN 0.519 nan 8.250 nan 0.000 0.425 71 V N 4.311 124.295 119.914 0.118 0.000 2.347 71 V HA 0.242 4.363 4.120 0.001 0.000 0.280 71 V C -0.349 175.768 176.094 0.039 0.000 1.021 71 V CA -0.626 61.738 62.300 0.107 0.000 0.847 71 V CB 1.099 33.004 31.823 0.136 0.000 0.990 71 V HN 0.856 nan 8.190 nan 0.000 0.444 72 E N 5.998 126.228 120.200 0.050 0.000 2.156 72 E HA 0.589 4.939 4.350 0.001 0.000 0.279 72 E C -1.261 175.331 176.600 -0.014 0.000 0.965 72 E CA -0.662 55.718 56.400 -0.033 0.000 0.789 72 E CB 1.421 31.083 29.700 -0.064 0.000 1.098 72 E HN 0.649 nan 8.360 nan 0.000 0.397 73 I N 3.698 124.237 120.570 -0.051 0.000 2.354 73 I HA 0.158 4.329 4.170 0.001 0.000 0.292 73 I C -0.574 175.539 176.117 -0.007 0.000 0.989 73 I CA -0.894 60.373 61.300 -0.054 0.000 1.188 73 I CB 1.567 39.492 38.000 -0.125 0.000 1.342 73 I HN 0.479 nan 8.210 nan 0.000 0.457 74 D N 5.181 125.597 120.400 0.027 0.000 2.508 74 D HA 0.036 4.677 4.640 0.001 0.000 0.224 74 D C 1.559 177.893 176.300 0.057 0.000 1.171 74 D CA 0.080 54.126 54.000 0.077 0.000 1.006 74 D CB 0.709 41.568 40.800 0.098 0.000 1.073 74 D HN 0.653 nan 8.370 nan 0.000 0.513 75 T N -1.329 113.266 114.554 0.067 0.000 2.821 75 T HA -0.171 4.180 4.350 0.001 0.000 0.267 75 T C 1.751 176.591 174.700 0.233 0.000 1.046 75 T CA 0.640 62.801 62.100 0.102 0.000 1.139 75 T CB 0.235 69.195 68.868 0.154 0.000 0.871 75 T HN 0.180 nan 8.240 nan 0.000 0.454 76 K N 1.452 121.980 120.400 0.214 0.000 2.009 76 K HA -0.163 4.158 4.320 0.001 0.000 0.210 76 K C 2.665 179.371 176.600 0.176 0.000 1.049 76 K CA 1.957 58.368 56.287 0.206 0.000 0.929 76 K CB -0.382 32.186 32.500 0.114 0.000 0.714 76 K HN 0.574 nan 8.250 nan 0.000 0.440 77 S N -0.156 115.619 115.700 0.125 0.000 2.399 77 S HA -0.205 4.265 4.470 0.001 0.000 0.231 77 S C 1.896 176.539 174.600 0.072 0.000 1.022 77 S CA 1.127 59.380 58.200 0.089 0.000 0.983 77 S CB -0.736 62.507 63.200 0.073 0.000 0.803 77 S HN 0.460 nan 8.310 nan 0.000 0.480 78 Y N 1.280 121.532 120.300 -0.080 0.000 2.145 78 Y HA -0.135 4.416 4.550 0.001 0.000 0.286 78 Y C 1.941 177.722 175.900 -0.198 0.000 1.145 78 Y CA 1.202 59.170 58.100 -0.220 0.000 1.148 78 Y CB -0.594 37.613 38.460 -0.422 0.000 0.981 78 Y HN 0.260 nan 8.280 nan 0.000 0.507 79 W N 0.780 122.094 121.300 0.023 0.000 2.407 79 W HA -0.084 4.577 4.660 0.001 0.000 0.305 79 W C 2.410 178.886 176.519 -0.071 0.000 1.196 79 W CA 1.013 58.330 57.345 -0.047 0.000 1.311 79 W CB -0.209 29.295 29.460 0.075 0.000 1.135 79 W HN -0.176 nan 8.180 nan 0.000 0.514 80 K N 0.342 120.855 120.400 0.189 0.000 2.063 80 K HA -0.185 4.136 4.320 0.001 0.000 0.208 80 K C 2.163 178.784 176.600 0.035 0.000 1.048 80 K CA 1.568 57.914 56.287 0.099 0.000 0.928 80 K CB -0.735 31.812 32.500 0.079 0.000 0.713 80 K HN 0.148 nan 8.250 nan 0.000 0.442 81 A N 0.849 123.657 122.820 -0.020 0.000 2.070 81 A HA -0.116 4.204 4.320 0.001 0.000 0.220 81 A C 1.807 179.342 177.584 -0.081 0.000 1.159 81 A CA 1.255 53.253 52.037 -0.064 0.000 0.656 81 A CB -0.187 18.747 19.000 -0.109 0.000 0.800 81 A HN 0.112 nan 8.150 nan 0.000 0.453 82 L N -1.807 119.367 121.223 -0.083 0.000 2.585 82 L HA 0.310 4.650 4.340 0.001 0.000 0.226 82 L C 1.675 178.565 176.870 0.033 0.000 1.113 82 L CA 1.102 55.916 54.840 -0.043 0.000 0.876 82 L CB -0.048 41.983 42.059 -0.047 0.000 1.072 82 L HN 0.571 nan 8.230 nan 0.000 0.468 83 G N -0.389 108.439 108.800 0.046 0.000 2.159 83 G HA2 -0.229 3.732 3.960 0.001 0.000 0.227 83 G HA3 -0.229 3.732 3.960 0.001 0.000 0.227 83 G C 0.321 175.264 174.900 0.072 0.000 0.986 83 G CA -0.075 45.055 45.100 0.051 0.000 0.651 83 G HN 0.234 nan 8.290 nan 0.000 0.523 84 I N 1.189 121.828 120.570 0.115 0.000 2.412 84 I HA 0.499 4.669 4.170 0.001 0.000 0.296 84 I C 0.260 176.442 176.117 0.107 0.000 0.987 84 I CA -0.689 60.675 61.300 0.107 0.000 1.180 84 I CB 2.022 40.092 38.000 0.117 0.000 1.340 84 I HN 0.078 nan 8.210 nan 0.000 0.455 85 S N 7.705 123.443 115.700 0.064 0.000 2.415 85 S HA 0.418 4.889 4.470 0.001 0.000 0.313 85 S C -2.037 172.554 174.600 -0.016 0.000 1.067 85 S CA -1.328 56.899 58.200 0.046 0.000 1.099 85 S CB 0.299 63.528 63.200 0.047 0.000 0.991 85 S HN 0.391 nan 8.310 nan 0.000 0.491 86 P HA 0.230 nan 4.420 nan 0.000 0.278 86 P C 0.527 177.637 177.300 -0.317 0.000 1.266 86 P CA -0.649 62.309 63.100 -0.238 0.000 0.807 86 P CB 0.624 32.303 31.700 -0.036 0.000 1.094 87 F N 0.777 120.254 119.950 -0.789 0.000 2.118 87 F HA -0.005 4.523 4.527 0.001 0.000 0.293 87 F C 1.042 176.550 175.800 -0.487 0.000 1.102 87 F CA 1.077 58.611 58.000 -0.777 0.000 1.247 87 F CB -0.881 37.429 39.000 -1.151 0.000 1.017 87 F HN 0.309 nan 8.300 nan 0.000 0.475 88 H N 0.456 119.443 119.070 -0.139 0.000 2.562 88 H HA 0.141 4.697 4.556 0.001 0.000 0.352 88 H C 1.269 176.497 175.328 -0.167 0.000 1.125 88 H CA -0.108 55.845 56.048 -0.159 0.000 1.379 88 H CB 0.673 30.513 29.762 0.131 0.000 1.464 88 H HN 0.078 nan 8.280 nan 0.000 0.563 89 E N 1.425 121.527 120.200 -0.163 0.000 2.072 89 E HA -0.075 4.276 4.350 0.001 0.000 0.191 89 E C -0.007 176.508 176.600 -0.142 0.000 0.985 89 E CA 1.282 57.542 56.400 -0.233 0.000 0.801 89 E CB 0.063 29.507 29.700 -0.426 0.000 0.750 89 E HN 0.801 nan 8.360 nan 0.000 0.452 90 H N -3.225 115.870 119.070 0.041 0.000 2.932 90 H HA 0.663 5.219 4.556 0.001 0.000 0.307 90 H C -1.352 173.898 175.328 -0.130 0.000 1.391 90 H CA -0.699 55.335 56.048 -0.024 0.000 1.130 90 H CB 0.764 30.505 29.762 -0.035 0.000 1.836 90 H HN 0.011 nan 8.280 nan 0.000 0.522 91 A N 0.776 123.548 122.820 -0.081 0.000 2.304 91 A HA 0.613 4.933 4.320 0.001 0.000 0.323 91 A C -0.718 176.796 177.584 -0.117 0.000 1.195 91 A CA -0.749 51.022 52.037 -0.443 0.000 0.826 91 A CB 0.711 19.113 19.000 -0.998 0.000 1.184 91 A HN 0.567 nan 8.150 nan 0.000 0.496 92 E N 1.221 121.414 120.200 -0.011 0.000 2.238 92 E HA 0.549 4.899 4.350 0.001 0.000 0.267 92 E C -1.411 175.227 176.600 0.064 0.000 0.887 92 E CA -0.675 55.736 56.400 0.019 0.000 0.769 92 E CB 2.358 32.077 29.700 0.032 0.000 1.187 92 E HN 0.308 nan 8.360 nan 0.000 0.416 93 V N 2.261 122.220 119.914 0.075 0.000 2.482 93 V HA 0.293 4.414 4.120 0.001 0.000 0.295 93 V C -0.470 175.772 176.094 0.247 0.000 1.026 93 V CA -0.809 61.585 62.300 0.157 0.000 0.856 93 V CB 1.868 33.772 31.823 0.135 0.000 1.001 93 V HN 0.397 nan 8.190 nan 0.000 0.424 94 V N 6.604 126.671 119.914 0.254 0.000 2.448 94 V HA 0.745 4.865 4.120 0.001 0.000 0.295 94 V C -0.581 175.730 176.094 0.361 0.000 1.025 94 V CA -0.519 61.920 62.300 0.232 0.000 0.859 94 V CB 1.243 33.149 31.823 0.139 0.000 0.988 94 V HN 0.820 nan 8.190 nan 0.000 0.431 95 F N 1.059 121.077 119.950 0.113 0.000 2.668 95 F HA 0.736 5.264 4.527 0.001 0.000 0.309 95 F C -0.428 175.432 175.800 0.099 0.000 1.117 95 F CA -0.989 57.065 58.000 0.090 0.000 0.951 95 F CB 1.222 40.255 39.000 0.055 0.000 1.323 95 F HN 0.224 nan 8.300 nan 0.000 0.451 96 T N 2.251 116.883 114.554 0.131 0.000 2.817 96 T HA 0.713 5.064 4.350 0.001 0.000 0.293 96 T C -0.099 174.660 174.700 0.098 0.000 0.964 96 T CA 0.006 62.126 62.100 0.033 0.000 1.085 96 T CB 0.930 69.831 68.868 0.054 0.000 0.921 96 T HN 0.925 nan 8.240 nan 0.000 0.502 97 A N 3.449 126.242 122.820 -0.045 0.000 2.340 97 A HA 0.666 4.986 4.320 0.001 0.000 0.331 97 A C 0.636 178.175 177.584 -0.075 0.000 1.140 97 A CA -0.866 51.087 52.037 -0.140 0.000 0.801 97 A CB 0.389 18.999 19.000 -0.651 0.000 1.234 97 A HN 0.844 nan 8.150 nan 0.000 0.469 98 N N 0.773 119.514 118.700 0.069 0.000 2.693 98 N HA -0.181 4.559 4.740 0.001 0.000 0.249 98 N C 0.361 175.883 175.510 0.020 0.000 1.119 98 N CA 1.283 54.353 53.050 0.032 0.000 0.717 98 N CB -0.763 37.642 38.487 -0.138 0.000 1.071 98 N HN 0.925 nan 8.380 nan 0.000 0.555 99 D N -1.222 119.205 120.400 0.044 0.000 2.317 99 D HA -0.018 4.622 4.640 0.001 0.000 0.211 99 D C 0.167 176.484 176.300 0.028 0.000 0.966 99 D CA 0.498 54.513 54.000 0.025 0.000 0.876 99 D CB -0.023 40.794 40.800 0.028 0.000 0.927 99 D HN 0.125 nan 8.370 nan 0.000 0.519 100 S N 0.044 115.767 115.700 0.038 0.000 2.592 100 S HA 0.558 5.028 4.470 0.001 0.000 0.243 100 S C 0.373 174.989 174.600 0.027 0.000 1.160 100 S CA -0.178 58.039 58.200 0.030 0.000 1.145 100 S CB 0.868 64.087 63.200 0.032 0.000 0.909 100 S HN 0.730 nan 8.310 nan 0.000 0.487 101 G N 3.005 111.820 108.800 0.025 0.000 2.662 101 G HA2 -0.089 3.871 3.960 0.001 0.000 0.686 101 G HA3 -0.089 3.871 3.960 0.001 0.000 0.686 101 G C -3.426 171.495 174.900 0.035 0.000 1.271 101 G CA -1.327 43.788 45.100 0.024 0.000 0.816 101 G HN 0.150 nan 8.290 nan 0.000 0.608 102 P HA 0.375 nan 4.420 nan 0.000 0.268 102 P C -0.296 177.036 177.300 0.053 0.000 1.204 102 P CA 0.179 63.317 63.100 0.063 0.000 0.768 102 P CB 0.791 32.535 31.700 0.073 0.000 0.842 103 R N 2.313 122.858 120.500 0.075 0.000 2.836 103 R HA 0.489 4.830 4.340 0.001 0.000 0.269 103 R C 0.157 176.406 176.300 -0.085 0.000 1.010 103 R CA -0.981 55.055 56.100 -0.106 0.000 0.930 103 R CB 1.983 32.078 30.300 -0.341 0.000 1.218 103 R HN 0.506 nan 8.270 nan 0.000 0.473 104 R N 1.088 121.463 120.500 -0.208 0.000 2.460 104 R HA 0.441 4.781 4.340 0.001 0.000 0.303 104 R C -0.892 175.256 176.300 -0.254 0.000 0.968 104 R CA -0.536 55.524 56.100 -0.068 0.000 0.889 104 R CB 1.119 31.409 30.300 -0.017 0.000 1.123 104 R HN 0.445 nan 8.270 nan 0.000 0.455 105 Y N 0.269 120.611 120.300 0.070 0.000 2.350 105 Y HA 0.283 4.834 4.550 0.000 0.000 0.338 105 Y C 0.119 175.988 175.900 -0.052 0.000 0.961 105 Y CA -0.706 57.394 58.100 0.000 0.000 1.100 105 Y CB 2.415 40.885 38.460 0.017 0.000 1.179 105 Y HN 0.407 nan 8.280 nan 0.000 0.454 106 T N 5.270 119.852 114.554 0.045 0.000 2.772 106 T HA 0.479 4.830 4.350 0.001 0.000 0.288 106 T C -0.353 174.324 174.700 -0.038 0.000 0.994 106 T CA -0.529 61.568 62.100 -0.004 0.000 0.951 106 T CB 0.331 69.191 68.868 -0.014 0.000 0.933 106 T HN 0.299 nan 8.240 nan 0.000 0.447 107 I N 3.410 123.942 120.570 -0.064 0.000 2.304 107 I HA 0.531 4.701 4.170 0.001 0.000 0.291 107 I C 0.484 176.562 176.117 -0.065 0.000 1.018 107 I CA -0.757 60.490 61.300 -0.089 0.000 1.260 107 I CB 0.616 38.551 38.000 -0.109 0.000 1.390 107 I HN 0.632 nan 8.210 nan 0.000 0.475 108 A N 5.746 128.537 122.820 -0.047 0.000 2.324 108 A HA 0.899 5.219 4.320 0.001 0.000 0.330 108 A C -0.316 177.256 177.584 -0.019 0.000 1.165 108 A CA -0.504 51.511 52.037 -0.036 0.000 0.813 108 A CB 1.415 20.401 19.000 -0.023 0.000 1.197 108 A HN 0.805 nan 8.150 nan 0.000 0.484 109 A N 1.444 124.249 122.820 -0.025 0.000 2.371 109 A HA 0.684 5.004 4.320 0.001 0.000 0.311 109 A C -1.235 176.361 177.584 0.019 0.000 1.068 109 A CA -0.435 51.604 52.037 0.003 0.000 0.744 109 A CB 1.152 20.123 19.000 -0.047 0.000 1.239 109 A HN 1.532 nan 8.150 nan 0.000 0.435 110 L N 3.121 124.392 121.223 0.079 0.000 2.305 110 L HA 0.703 5.043 4.340 0.001 0.000 0.284 110 L C -1.254 175.724 176.870 0.181 0.000 1.013 110 L CA -0.223 54.677 54.840 0.099 0.000 0.819 110 L CB 0.983 43.098 42.059 0.092 0.000 1.227 110 L HN 0.617 nan 8.230 nan 0.000 0.417 111 L N 4.332 125.684 121.223 0.215 0.000 2.329 111 L HA 0.730 5.071 4.340 0.001 0.000 0.279 111 L C -0.149 177.069 176.870 0.579 0.000 1.014 111 L CA -0.419 54.665 54.840 0.407 0.000 0.814 111 L CB 1.802 44.076 42.059 0.359 0.000 1.257 111 L HN 0.618 nan 8.230 nan 0.000 0.424 112 S N 1.427 117.426 115.700 0.499 0.000 2.595 112 S HA 0.445 4.915 4.470 0.001 0.000 0.281 112 S C -2.095 172.438 174.600 -0.111 0.000 1.117 112 S CA -0.947 57.366 58.200 0.188 0.000 0.873 112 S CB 2.415 65.689 63.200 0.124 0.000 1.108 112 S HN 0.365 nan 8.310 nan 0.000 0.477 113 P HA -0.079 nan 4.420 nan 0.000 0.216 113 P C 0.187 177.309 177.300 -0.296 0.000 1.153 113 P CA 1.460 64.108 63.100 -0.754 0.000 0.858 113 P CB 0.037 31.377 31.700 -0.602 0.000 0.789 114 Y N -1.851 118.392 120.300 -0.096 0.000 2.584 114 Y HA 0.449 5.000 4.550 0.001 0.000 0.254 114 Y C 0.717 176.685 175.900 0.112 0.000 1.177 114 Y CA -0.038 58.039 58.100 -0.037 0.000 1.216 114 Y CB 0.610 38.967 38.460 -0.172 0.000 1.172 114 Y HN -0.150 nan 8.280 nan 0.000 0.529 115 S N -0.005 115.884 115.700 0.314 0.000 2.537 115 S HA 0.623 5.094 4.470 0.001 0.000 0.271 115 S C -1.844 172.922 174.600 0.277 0.000 1.148 115 S CA -0.529 57.815 58.200 0.241 0.000 0.868 115 S CB 0.778 64.047 63.200 0.115 0.000 1.115 115 S HN 0.181 nan 8.310 nan 0.000 0.461 116 Y N 0.376 120.726 120.300 0.084 0.000 2.544 116 Y HA 0.821 5.372 4.550 0.001 0.000 0.342 116 Y C -0.711 175.201 175.900 0.020 0.000 1.062 116 Y CA -0.887 57.241 58.100 0.046 0.000 1.023 116 Y CB 1.090 39.552 38.460 0.003 0.000 1.308 116 Y HN 0.617 nan 8.280 nan 0.000 0.457 117 S N 1.348 117.178 115.700 0.217 0.000 2.542 117 S HA 0.824 5.294 4.470 0.001 0.000 0.293 117 S C -1.079 173.631 174.600 0.185 0.000 1.089 117 S CA -0.568 57.705 58.200 0.122 0.000 0.961 117 S CB 2.006 65.242 63.200 0.061 0.000 1.062 117 S HN 1.072 nan 8.310 nan 0.000 0.483 118 T N 1.103 115.742 114.554 0.141 0.000 2.916 118 T HA 0.688 5.038 4.350 0.001 0.000 0.298 118 T C -1.128 173.603 174.700 0.052 0.000 1.031 118 T CA -0.226 61.937 62.100 0.104 0.000 0.993 118 T CB 1.853 70.804 68.868 0.137 0.000 1.045 118 T HN 0.892 nan 8.240 nan 0.000 0.454 119 T N 2.049 116.616 114.554 0.022 0.000 2.896 119 T HA 0.809 5.160 4.350 0.001 0.000 0.297 119 T C -1.429 173.256 174.700 -0.024 0.000 1.108 119 T CA -0.332 61.770 62.100 0.003 0.000 1.004 119 T CB 1.360 70.232 68.868 0.006 0.000 1.159 119 T HN 0.932 nan 8.240 nan 0.000 0.499 120 A N 2.294 125.095 122.820 -0.031 0.000 2.365 120 A HA 0.798 5.119 4.320 0.001 0.000 0.318 120 A C -1.167 176.398 177.584 -0.032 0.000 1.091 120 A CA -0.553 51.453 52.037 -0.051 0.000 0.763 120 A CB 1.524 20.476 19.000 -0.080 0.000 1.248 120 A HN 0.709 nan 8.150 nan 0.000 0.442 121 V N 2.637 122.530 119.914 -0.036 0.000 2.407 121 V HA 0.468 4.588 4.120 0.001 0.000 0.291 121 V C -0.558 175.487 176.094 -0.081 0.000 1.018 121 V CA -0.490 61.784 62.300 -0.043 0.000 0.842 121 V CB 1.399 33.202 31.823 -0.034 0.000 0.996 121 V HN 0.646 nan 8.190 nan 0.000 0.426 122 V N 3.920 123.767 119.914 -0.111 0.000 2.409 122 V HA 0.552 4.672 4.120 0.001 0.000 0.291 122 V C 0.162 176.149 176.094 -0.178 0.000 1.020 122 V CA -0.213 61.949 62.300 -0.231 0.000 0.848 122 V CB 2.002 33.687 31.823 -0.230 0.000 0.990 122 V HN 0.905 nan 8.190 nan 0.000 0.430 123 T N 3.798 118.232 114.554 -0.201 0.000 2.829 123 T HA 0.326 4.677 4.350 0.001 0.000 0.280 123 T C -0.168 174.458 174.700 -0.123 0.000 0.999 123 T CA -0.449 61.576 62.100 -0.125 0.000 0.983 123 T CB 1.191 70.009 68.868 -0.083 0.000 0.968 123 T HN 0.685 nan 8.240 nan 0.000 0.446 124 N N 4.141 122.794 118.700 -0.077 0.000 2.437 124 N HA 0.305 5.046 4.740 0.001 0.000 0.243 124 N C -2.246 173.244 175.510 -0.034 0.000 1.041 124 N CA -1.501 51.518 53.050 -0.053 0.000 0.940 124 N CB 0.633 39.098 38.487 -0.037 0.000 1.133 124 N HN 0.285 nan 8.380 nan 0.000 0.506 125 P HA 0.208 nan 4.420 nan 0.000 0.276 125 P C -1.205 176.095 177.300 -0.001 0.000 1.243 125 P CA -0.046 63.048 63.100 -0.011 0.000 0.768 125 P CB 0.532 32.235 31.700 0.005 0.000 0.856 126 K N 0.959 121.357 120.400 -0.003 0.000 3.589 126 K HA -0.028 4.292 4.320 0.001 0.000 0.935 126 K C -0.594 176.004 176.600 -0.003 0.000 1.738 126 K CA 0.054 56.340 56.287 -0.000 0.000 1.352 126 K CB -0.750 31.753 32.500 0.005 0.000 3.261 126 K HN 0.576 nan 8.250 nan 0.000 0.120 127 E N 0.000 120.198 120.200 -0.004 0.000 2.725 127 E HA 0.000 4.350 4.350 0.001 0.000 0.291 127 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 127 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440