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 3kxy_1_H DATA FIRST_RESID 2 DATA SEQUENCE DLTSKVNRLL AEFAGRIGLP SLSLDEEGMA SLLFDEQVGV TLLLLAERER DATA SEQUENCE LLLEADVVGI DVLGEGIFRQ LASFNRHWHR FDLHFGFDEL TGKVQLYAQI DATA SEQUENCE LAAQLTLECF EATLANLLDH AEFWQRLLPC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.296 176.300 -0.007 0.000 2.045 2 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 3 L N 0.542 121.762 121.223 -0.006 0.000 2.275 3 L HA 0.124 4.464 4.340 -0.000 0.000 0.215 3 L C 1.726 178.588 176.870 -0.013 0.000 1.119 3 L CA 2.006 56.840 54.840 -0.008 0.000 0.790 3 L CB -0.646 41.410 42.059 -0.005 0.000 0.919 3 L HN 0.166 nan 8.230 nan 0.000 0.443 4 T N -1.114 113.433 114.554 -0.011 0.000 2.857 4 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 4 T C 1.988 176.676 174.700 -0.019 0.000 1.048 4 T CA 1.363 63.455 62.100 -0.014 0.000 1.139 4 T CB -0.307 68.555 68.868 -0.009 0.000 0.874 4 T HN 0.655 nan 8.240 nan 0.000 0.455 5 S N 1.705 117.395 115.700 -0.016 0.000 2.428 5 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 5 S C 1.936 176.522 174.600 -0.023 0.000 1.014 5 S CA 0.896 59.086 58.200 -0.017 0.000 0.957 5 S CB -0.300 62.893 63.200 -0.011 0.000 0.784 5 S HN 0.562 nan 8.310 nan 0.000 0.499 6 K N 1.451 121.837 120.400 -0.025 0.000 2.002 6 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 6 K C 1.900 178.468 176.600 -0.053 0.000 1.048 6 K CA 1.745 58.013 56.287 -0.031 0.000 0.930 6 K CB -0.505 31.980 32.500 -0.025 0.000 0.714 6 K HN 0.288 nan 8.250 nan 0.000 0.438 7 V N 2.384 122.261 119.914 -0.062 0.000 2.407 7 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 7 V C 2.002 178.031 176.094 -0.109 0.000 1.055 7 V CA 1.940 64.177 62.300 -0.104 0.000 1.049 7 V CB -0.737 31.033 31.823 -0.087 0.000 0.662 7 V HN 0.426 nan 8.190 nan 0.000 0.455 8 N N 0.153 118.815 118.700 -0.065 0.000 2.223 8 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 8 N C 1.963 177.450 175.510 -0.039 0.000 1.016 8 N CA 1.329 54.351 53.050 -0.046 0.000 0.863 8 N CB -0.403 38.069 38.487 -0.026 0.000 0.983 8 N HN 0.532 nan 8.380 nan 0.000 0.429 9 R N 0.819 121.295 120.500 -0.040 0.000 2.073 9 R HA 0.051 4.390 4.340 -0.000 0.000 0.229 9 R C 2.042 178.322 176.300 -0.033 0.000 1.120 9 R CA 0.709 56.792 56.100 -0.027 0.000 0.967 9 R CB -0.163 30.124 30.300 -0.022 0.000 0.862 9 R HN 0.137 nan 8.270 nan 0.000 0.436 10 L N 0.668 121.846 121.223 -0.075 0.000 2.072 10 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 10 L C 2.374 179.175 176.870 -0.114 0.000 1.079 10 L CA 0.916 55.691 54.840 -0.108 0.000 0.752 10 L CB -0.297 41.639 42.059 -0.205 0.000 0.906 10 L HN 0.261 nan 8.230 nan 0.000 0.436 11 L N -0.479 120.648 121.223 -0.160 0.000 2.275 11 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 11 L C 2.742 179.664 176.870 0.086 0.000 1.119 11 L CA 0.771 55.563 54.840 -0.079 0.000 0.790 11 L CB -0.630 41.363 42.059 -0.110 0.000 0.919 11 L HN 0.239 nan 8.230 nan 0.000 0.443 12 A N 0.004 122.847 122.820 0.038 0.000 1.855 12 A HA -0.189 4.131 4.320 -0.000 0.000 0.213 12 A C 2.207 179.827 177.584 0.060 0.000 1.195 12 A CA 1.395 53.460 52.037 0.046 0.000 0.610 12 A CB -0.344 18.667 19.000 0.018 0.000 0.837 12 A HN 0.301 nan 8.150 nan 0.000 0.444 13 E N -0.576 119.659 120.200 0.058 0.000 2.110 13 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 13 E C 1.621 178.280 176.600 0.097 0.000 0.988 13 E CA 1.447 57.883 56.400 0.060 0.000 0.804 13 E CB -0.469 29.263 29.700 0.053 0.000 0.745 13 E HN 0.570 nan 8.360 nan 0.000 0.458 14 F N 0.451 120.400 119.950 -0.002 0.000 2.171 14 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 14 F C 1.983 177.821 175.800 0.062 0.000 1.090 14 F CA 1.525 59.554 58.000 0.050 0.000 1.293 14 F CB -0.525 38.504 39.000 0.048 0.000 1.013 14 F HN 0.097 nan 8.300 nan 0.000 0.486 15 A N 0.616 123.491 122.820 0.092 0.000 1.948 15 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 15 A C 2.478 179.991 177.584 -0.118 0.000 1.177 15 A CA 1.843 53.873 52.037 -0.012 0.000 0.636 15 A CB -1.851 17.193 19.000 0.074 0.000 0.815 15 A HN 0.537 nan 8.150 nan 0.000 0.449 16 G N -0.792 107.961 108.800 -0.079 0.000 2.402 16 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 16 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 16 G C 1.774 176.605 174.900 -0.115 0.000 1.162 16 G CA 0.838 45.894 45.100 -0.073 0.000 0.777 16 G HN 0.574 nan 8.290 nan 0.000 0.539 17 R N -0.601 119.802 120.500 -0.161 0.000 2.092 17 R HA 0.047 4.387 4.340 -0.000 0.000 0.231 17 R C 2.386 178.539 176.300 -0.244 0.000 1.119 17 R CA 0.979 56.978 56.100 -0.168 0.000 0.970 17 R CB -0.363 29.860 30.300 -0.128 0.000 0.864 17 R HN 0.396 nan 8.270 nan 0.000 0.440 18 I N -0.480 119.811 120.570 -0.466 0.000 2.439 18 I HA -0.020 4.149 4.170 -0.000 0.000 0.251 18 I C 1.314 177.325 176.117 -0.177 0.000 1.139 18 I CA 1.911 62.968 61.300 -0.405 0.000 1.438 18 I CB 0.064 37.652 38.000 -0.686 0.000 1.085 18 I HN 0.399 nan 8.210 nan 0.000 0.427 19 G N -0.451 108.257 108.800 -0.153 0.000 2.255 19 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.196 19 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.196 19 G C 0.379 175.243 174.900 -0.060 0.000 0.998 19 G CA 0.050 45.102 45.100 -0.081 0.000 0.656 19 G HN 0.314 nan 8.290 nan 0.000 0.490 20 L N 1.975 123.159 121.223 -0.066 0.000 2.461 20 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 20 L C 0.143 177.000 176.870 -0.021 0.000 1.197 20 L CA -1.130 53.692 54.840 -0.030 0.000 0.836 20 L CB 0.608 42.666 42.059 -0.000 0.000 1.105 20 L HN 0.020 nan 8.230 nan 0.000 0.477 21 P HA -0.099 nan 4.420 nan 0.000 0.215 21 P C 0.093 177.394 177.300 0.001 0.000 1.157 21 P CA 1.026 64.122 63.100 -0.007 0.000 0.868 21 P CB 0.209 31.906 31.700 -0.005 0.000 0.788 22 S N -1.771 113.936 115.700 0.012 0.000 2.565 22 S HA 0.632 5.102 4.470 -0.000 0.000 0.269 22 S C -1.635 172.990 174.600 0.041 0.000 1.153 22 S CA -0.812 57.401 58.200 0.022 0.000 0.835 22 S CB 1.646 64.855 63.200 0.015 0.000 1.122 22 S HN 0.023 nan 8.310 nan 0.000 0.462 23 L N 1.424 122.679 121.223 0.053 0.000 2.513 23 L HA 0.884 5.224 4.340 -0.000 0.000 0.261 23 L C -1.166 175.728 176.870 0.040 0.000 0.945 23 L CA 0.380 55.260 54.840 0.067 0.000 0.848 23 L CB 1.847 43.989 42.059 0.137 0.000 1.334 23 L HN 1.391 nan 8.230 nan 0.000 0.407 24 S N 3.456 119.171 115.700 0.025 0.000 2.552 24 S HA 0.676 5.146 4.470 -0.000 0.000 0.272 24 S C -1.100 173.502 174.600 0.005 0.000 1.150 24 S CA -1.050 57.154 58.200 0.007 0.000 0.849 24 S CB 0.899 64.102 63.200 0.005 0.000 1.113 24 S HN 0.658 nan 8.310 nan 0.000 0.458 25 L N 2.564 123.785 121.223 -0.004 0.000 2.426 25 L HA 0.329 4.669 4.340 -0.000 0.000 0.271 25 L C 0.693 177.564 176.870 0.003 0.000 1.169 25 L CA -0.551 54.289 54.840 -0.001 0.000 0.836 25 L CB 0.067 42.122 42.059 -0.006 0.000 1.112 25 L HN 0.875 nan 8.230 nan 0.000 0.465 26 D N 1.439 121.842 120.400 0.006 0.000 2.356 26 D HA -0.021 4.619 4.640 -0.000 0.000 0.258 26 D C 0.836 177.138 176.300 0.004 0.000 1.279 26 D CA -0.360 53.644 54.000 0.006 0.000 1.016 26 D CB 0.424 41.228 40.800 0.007 0.000 1.107 26 D HN 0.377 nan 8.370 nan 0.000 0.544 27 E N -0.331 119.872 120.200 0.004 0.000 2.118 27 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 27 E C 1.709 178.311 176.600 0.004 0.000 0.992 27 E CA 1.140 57.542 56.400 0.003 0.000 0.804 27 E CB -0.146 29.556 29.700 0.003 0.000 0.741 27 E HN 0.533 nan 8.360 nan 0.000 0.458 28 E N -0.536 119.667 120.200 0.005 0.000 2.158 28 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 28 E C 1.413 178.017 176.600 0.007 0.000 0.982 28 E CA 0.973 57.377 56.400 0.006 0.000 0.823 28 E CB 0.065 29.770 29.700 0.008 0.000 0.766 28 E HN 0.376 nan 8.360 nan 0.000 0.468 29 G N 0.748 109.552 108.800 0.007 0.000 2.141 29 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.164 29 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.164 29 G C 0.175 175.082 174.900 0.012 0.000 1.009 29 G CA 0.209 45.313 45.100 0.007 0.000 0.677 29 G HN 0.092 nan 8.290 nan 0.000 0.508 30 M N -0.113 119.495 119.600 0.014 0.000 2.811 30 M HA 0.824 5.303 4.480 -0.000 0.000 0.303 30 M C 0.075 176.389 176.300 0.022 0.000 1.227 30 M CA -0.336 54.977 55.300 0.021 0.000 0.874 30 M CB 2.368 34.981 32.600 0.022 0.000 1.681 30 M HN 0.869 nan 8.290 nan 0.000 0.500 31 A N 0.701 123.540 122.820 0.031 0.000 2.555 31 A HA 0.622 4.942 4.320 -0.000 0.000 0.297 31 A C -1.464 176.145 177.584 0.043 0.000 1.060 31 A CA -0.573 51.484 52.037 0.034 0.000 0.710 31 A CB 1.737 20.760 19.000 0.038 0.000 1.282 31 A HN 0.620 nan 8.150 nan 0.000 0.399 32 S N 1.577 117.297 115.700 0.034 0.000 2.478 32 S HA 0.827 5.297 4.470 -0.000 0.000 0.312 32 S C -0.931 173.678 174.600 0.015 0.000 1.094 32 S CA -0.442 57.776 58.200 0.031 0.000 1.081 32 S CB 0.248 63.459 63.200 0.018 0.000 1.007 32 S HN 0.643 nan 8.310 nan 0.000 0.475 33 L N 3.828 125.062 121.223 0.017 0.000 2.388 33 L HA 0.689 5.029 4.340 -0.000 0.000 0.264 33 L C -1.311 175.477 176.870 -0.136 0.000 0.998 33 L CA -1.109 53.677 54.840 -0.089 0.000 0.817 33 L CB 2.027 44.032 42.059 -0.089 0.000 1.338 33 L HN 0.509 nan 8.230 nan 0.000 0.414 34 L N 2.154 123.203 121.223 -0.290 0.000 2.343 34 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 34 L C -1.398 175.280 176.870 -0.319 0.000 0.996 34 L CA 0.111 54.844 54.840 -0.179 0.000 0.831 34 L CB 1.100 43.108 42.059 -0.085 0.000 1.232 34 L HN 0.213 nan 8.230 nan 0.000 0.413 35 F N 3.935 123.908 119.950 0.038 0.000 2.436 35 F HA 0.407 4.934 4.527 -0.000 0.000 0.340 35 F C 0.849 176.667 175.800 0.029 0.000 1.113 35 F CA -0.417 57.606 58.000 0.039 0.000 1.022 35 F CB 1.287 40.313 39.000 0.042 0.000 1.128 35 F HN 0.592 nan 8.300 nan 0.000 0.466 36 D N 0.798 121.308 120.400 0.184 0.000 3.059 36 D HA -0.241 4.399 4.640 -0.000 0.000 0.213 36 D C 0.529 176.873 176.300 0.073 0.000 1.144 36 D CA 1.471 55.540 54.000 0.114 0.000 0.975 36 D CB -0.724 40.146 40.800 0.117 0.000 1.125 36 D HN 0.755 nan 8.370 nan 0.000 0.412 37 E N -2.393 117.843 120.200 0.059 0.000 3.496 37 E HA -0.292 4.058 4.350 -0.000 0.000 0.300 37 E C 1.067 177.693 176.600 0.044 0.000 0.877 37 E CA 1.712 58.133 56.400 0.036 0.000 1.050 37 E CB -1.491 28.223 29.700 0.024 0.000 1.532 37 E HN 0.622 nan 8.360 nan 0.000 0.447 38 Q N -1.114 118.724 119.800 0.064 0.000 2.313 38 Q HA 0.220 4.559 4.340 -0.000 0.000 0.263 38 Q C 0.205 176.250 176.000 0.075 0.000 0.820 38 Q CA 0.544 56.382 55.803 0.059 0.000 0.974 38 Q CB 1.459 30.227 28.738 0.050 0.000 1.156 38 Q HN 0.060 nan 8.270 nan 0.000 0.517 39 V N 0.556 120.536 119.914 0.111 0.000 2.513 39 V HA 0.815 4.935 4.120 -0.000 0.000 0.299 39 V C -0.014 176.186 176.094 0.176 0.000 1.035 39 V CA -0.708 61.670 62.300 0.131 0.000 0.889 39 V CB 1.542 33.446 31.823 0.136 0.000 0.988 39 V HN 0.183 nan 8.190 nan 0.000 0.440 40 G N 2.993 111.874 108.800 0.134 0.000 2.683 40 G HA2 0.619 4.579 3.960 -0.000 0.000 0.299 40 G HA3 0.619 4.579 3.960 -0.000 0.000 0.299 40 G C -1.288 173.686 174.900 0.124 0.000 1.432 40 G CA -0.403 44.776 45.100 0.133 0.000 0.978 40 G HN 0.529 nan 8.290 nan 0.000 0.513 41 V N 1.521 121.550 119.914 0.192 0.000 2.547 41 V HA 0.627 4.747 4.120 -0.000 0.000 0.299 41 V C 0.088 176.245 176.094 0.106 0.000 1.040 41 V CA -0.532 61.852 62.300 0.139 0.000 0.913 41 V CB 2.047 33.989 31.823 0.198 0.000 0.992 41 V HN 0.716 nan 8.190 nan 0.000 0.449 42 T N 5.927 120.517 114.554 0.062 0.000 2.977 42 T HA 0.491 4.841 4.350 -0.000 0.000 0.346 42 T C -0.171 174.567 174.700 0.063 0.000 1.140 42 T CA -0.298 61.836 62.100 0.057 0.000 1.040 42 T CB 0.224 69.115 68.868 0.038 0.000 1.046 42 T HN 0.347 nan 8.240 nan 0.000 0.494 43 L N 3.489 124.758 121.223 0.077 0.000 2.461 43 L HA 0.476 4.816 4.340 -0.000 0.000 0.272 43 L C -0.047 176.858 176.870 0.059 0.000 1.197 43 L CA -0.296 54.592 54.840 0.080 0.000 0.836 43 L CB 0.492 42.606 42.059 0.092 0.000 1.105 43 L HN 0.456 nan 8.230 nan 0.000 0.477 44 L N 4.044 125.302 121.223 0.058 0.000 2.580 44 L HA 0.375 4.715 4.340 -0.000 0.000 0.266 44 L C -1.385 175.508 176.870 0.039 0.000 0.955 44 L CA -0.628 54.239 54.840 0.045 0.000 0.886 44 L CB 1.925 44.014 42.059 0.051 0.000 1.263 44 L HN 0.413 nan 8.230 nan 0.000 0.406 45 L N 5.719 126.958 121.223 0.026 0.000 2.264 45 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 45 L C -1.160 175.719 176.870 0.015 0.000 1.044 45 L CA 0.071 54.922 54.840 0.018 0.000 0.807 45 L CB 1.247 43.309 42.059 0.006 0.000 1.192 45 L HN 0.511 nan 8.230 nan 0.000 0.425 46 L N 6.519 127.751 121.223 0.016 0.000 2.264 46 L HA 0.457 4.797 4.340 -0.000 0.000 0.287 46 L C 1.255 178.131 176.870 0.009 0.000 1.039 46 L CA -0.282 54.565 54.840 0.012 0.000 0.829 46 L CB 1.327 43.394 42.059 0.014 0.000 1.211 46 L HN 0.910 nan 8.230 nan 0.000 0.427 47 A N 2.623 125.446 122.820 0.006 0.000 1.835 47 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 47 A C 1.931 179.517 177.584 0.004 0.000 1.199 47 A CA 1.386 53.425 52.037 0.003 0.000 0.615 47 A CB -0.217 18.784 19.000 0.002 0.000 0.838 47 A HN 0.743 nan 8.150 nan 0.000 0.444 48 E N -0.665 119.537 120.200 0.003 0.000 2.267 48 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 48 E C 1.999 178.602 176.600 0.004 0.000 0.998 48 E CA 0.769 57.170 56.400 0.003 0.000 0.830 48 E CB -0.020 29.681 29.700 0.002 0.000 0.751 48 E HN 0.310 nan 8.360 nan 0.000 0.491 49 R N 0.057 120.561 120.500 0.005 0.000 2.290 49 R HA 0.121 4.461 4.340 -0.000 0.000 0.197 49 R C -0.173 176.133 176.300 0.009 0.000 0.913 49 R CA 0.150 56.254 56.100 0.007 0.000 1.040 49 R CB 0.036 30.341 30.300 0.008 0.000 0.992 49 R HN 0.205 nan 8.270 nan 0.000 0.500 50 E N 0.897 121.102 120.200 0.008 0.000 2.320 50 E HA -0.242 4.108 4.350 -0.000 0.000 0.234 50 E C -0.723 175.885 176.600 0.014 0.000 1.183 50 E CA 0.627 57.033 56.400 0.009 0.000 0.713 50 E CB -0.913 28.791 29.700 0.007 0.000 1.226 50 E HN 0.278 nan 8.360 nan 0.000 0.382 51 R N 0.123 120.633 120.500 0.017 0.000 2.795 51 R HA 0.672 5.012 4.340 -0.000 0.000 0.275 51 R C -1.054 175.264 176.300 0.031 0.000 0.981 51 R CA -1.134 54.981 56.100 0.025 0.000 0.917 51 R CB 1.497 31.814 30.300 0.027 0.000 1.202 51 R HN 0.010 nan 8.270 nan 0.000 0.469 52 L N 3.088 124.337 121.223 0.043 0.000 2.345 52 L HA 0.382 4.722 4.340 -0.000 0.000 0.274 52 L C -1.466 175.445 176.870 0.068 0.000 0.999 52 L CA -0.574 54.300 54.840 0.056 0.000 0.849 52 L CB 1.276 43.377 42.059 0.070 0.000 1.220 52 L HN 0.383 nan 8.230 nan 0.000 0.422 53 L N 5.712 126.976 121.223 0.068 0.000 2.334 53 L HA 0.458 4.798 4.340 -0.000 0.000 0.277 53 L C -0.564 176.355 176.870 0.083 0.000 1.075 53 L CA -0.424 54.465 54.840 0.082 0.000 0.804 53 L CB 1.310 43.423 42.059 0.089 0.000 1.174 53 L HN 0.504 nan 8.230 nan 0.000 0.438 54 L N 3.106 124.373 121.223 0.074 0.000 2.372 54 L HA 0.382 4.722 4.340 -0.000 0.000 0.273 54 L C 0.068 176.942 176.870 0.008 0.000 0.989 54 L CA -0.056 54.806 54.840 0.036 0.000 0.841 54 L CB 1.475 43.525 42.059 -0.015 0.000 1.225 54 L HN 0.506 nan 8.230 nan 0.000 0.414 55 E N 2.626 122.825 120.200 -0.002 0.000 2.109 55 E HA 0.683 5.033 4.350 -0.000 0.000 0.278 55 E C -0.573 175.942 176.600 -0.142 0.000 0.954 55 E CA -0.618 55.709 56.400 -0.122 0.000 0.779 55 E CB 1.820 31.508 29.700 -0.020 0.000 1.093 55 E HN 0.591 nan 8.360 nan 0.000 0.401 56 A N 4.164 126.846 122.820 -0.230 0.000 2.267 56 A HA 0.249 4.569 4.320 -0.000 0.000 0.315 56 A C -0.595 176.909 177.584 -0.134 0.000 1.297 56 A CA -0.937 51.022 52.037 -0.131 0.000 0.865 56 A CB 0.503 19.439 19.000 -0.106 0.000 1.165 56 A HN 0.493 nan 8.150 nan 0.000 0.513 57 D N 2.344 122.708 120.400 -0.061 0.000 2.458 57 D HA 0.228 4.868 4.640 -0.000 0.000 0.243 57 D C 1.155 177.460 176.300 0.009 0.000 1.146 57 D CA 0.171 54.154 54.000 -0.029 0.000 0.877 57 D CB 1.434 42.236 40.800 0.003 0.000 1.176 57 D HN 0.186 nan 8.370 nan 0.000 0.461 58 V N 1.921 121.854 119.914 0.031 0.000 3.149 58 V HA 0.183 4.303 4.120 -0.000 0.000 0.217 58 V C 0.581 176.717 176.094 0.070 0.000 1.152 58 V CA 0.186 62.530 62.300 0.073 0.000 1.286 58 V CB 0.173 32.066 31.823 0.116 0.000 1.179 58 V HN 0.332 nan 8.190 nan 0.000 0.509 59 V N -0.238 119.719 119.914 0.072 0.000 2.932 59 V HA 0.730 4.850 4.120 -0.000 0.000 0.307 59 V C 0.205 176.345 176.094 0.076 0.000 1.147 59 V CA -0.327 62.008 62.300 0.057 0.000 0.951 59 V CB 1.310 33.153 31.823 0.033 0.000 1.031 59 V HN 0.517 nan 8.190 nan 0.000 0.426 60 G N 2.288 111.132 108.800 0.073 0.000 2.664 60 G HA2 0.349 4.309 3.960 -0.000 0.000 0.242 60 G HA3 0.349 4.309 3.960 -0.000 0.000 0.242 60 G C 0.890 175.837 174.900 0.077 0.000 1.225 60 G CA -0.021 45.140 45.100 0.101 0.000 0.849 60 G HN 0.913 nan 8.290 nan 0.000 0.581 61 I N -0.605 120.028 120.570 0.105 0.000 3.578 61 I HA 0.042 4.212 4.170 -0.000 0.000 0.295 61 I C 1.244 177.366 176.117 0.008 0.000 1.280 61 I CA 0.812 62.132 61.300 0.032 0.000 1.347 61 I CB -0.649 37.379 38.000 0.047 0.000 1.051 61 I HN 0.413 nan 8.210 nan 0.000 0.460 62 D N 2.182 122.602 120.400 0.033 0.000 2.312 62 D HA -0.143 4.496 4.640 -0.000 0.000 0.211 62 D C 1.738 178.037 176.300 -0.002 0.000 0.964 62 D CA 1.324 55.336 54.000 0.021 0.000 0.877 62 D CB -0.681 40.139 40.800 0.034 0.000 0.924 62 D HN 0.422 nan 8.370 nan 0.000 0.515 63 V N -2.967 116.940 119.914 -0.012 0.000 3.643 63 V HA 0.261 4.381 4.120 -0.000 0.000 0.280 63 V C 0.549 176.614 176.094 -0.050 0.000 1.351 63 V CA -0.419 61.867 62.300 -0.024 0.000 1.073 63 V CB -0.071 31.742 31.823 -0.015 0.000 0.863 63 V HN -0.038 nan 8.190 nan 0.000 0.436 64 L N 1.477 122.654 121.223 -0.077 0.000 2.431 64 L HA 0.735 5.075 4.340 -0.000 0.000 0.260 64 L C 1.233 178.018 176.870 -0.143 0.000 1.098 64 L CA 0.999 55.762 54.840 -0.129 0.000 0.800 64 L CB 0.824 42.763 42.059 -0.200 0.000 1.210 64 L HN 0.333 nan 8.230 nan 0.000 0.465 65 G N -0.028 108.672 108.800 -0.167 0.000 2.535 65 G HA2 0.170 4.130 3.960 -0.000 0.000 0.282 65 G HA3 0.170 4.130 3.960 -0.000 0.000 0.282 65 G C 0.362 175.135 174.900 -0.212 0.000 1.350 65 G CA -0.036 44.975 45.100 -0.149 0.000 1.039 65 G HN 0.655 nan 8.290 nan 0.000 0.509 66 E N -1.293 118.823 120.200 -0.140 0.000 2.474 66 E HA 0.181 4.531 4.350 -0.000 0.000 0.195 66 E C 1.571 178.107 176.600 -0.107 0.000 1.039 66 E CA 0.493 56.833 56.400 -0.099 0.000 0.881 66 E CB -0.006 29.690 29.700 -0.006 0.000 0.970 66 E HN 0.423 nan 8.360 nan 0.000 0.486 67 G N 0.546 109.250 108.800 -0.160 0.000 4.044 67 G HA2 0.100 4.060 3.960 -0.000 0.000 0.297 67 G HA3 0.100 4.060 3.960 -0.000 0.000 0.297 67 G C 0.738 175.513 174.900 -0.207 0.000 1.101 67 G CA -0.296 44.729 45.100 -0.125 0.000 0.884 67 G HN 0.281 nan 8.290 nan 0.000 0.538 68 I N -0.582 119.738 120.570 -0.416 0.000 3.035 68 I HA 0.168 4.338 4.170 -0.000 0.000 0.271 68 I C 1.493 177.379 176.117 -0.386 0.000 1.190 68 I CA 0.413 61.459 61.300 -0.424 0.000 1.472 68 I CB -0.033 37.656 38.000 -0.518 0.000 1.116 68 I HN 0.152 nan 8.210 nan 0.000 0.443 69 F N 1.370 121.253 119.950 -0.111 0.000 2.234 69 F HA -0.093 4.434 4.527 0.000 0.000 0.299 69 F C 2.682 178.419 175.800 -0.106 0.000 1.087 69 F CA 1.096 59.029 58.000 -0.112 0.000 1.340 69 F CB -1.066 37.868 39.000 -0.110 0.000 1.031 69 F HN 0.066 nan 8.300 nan 0.000 0.500 70 R N 0.817 121.337 120.500 0.034 0.000 2.073 70 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 70 R C 2.019 178.231 176.300 -0.148 0.000 1.134 70 R CA 1.801 57.878 56.100 -0.039 0.000 0.952 70 R CB -0.356 29.915 30.300 -0.050 0.000 0.850 70 R HN 0.346 nan 8.270 nan 0.000 0.433 71 Q N 0.492 120.155 119.800 -0.227 0.000 2.050 71 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 71 Q C 2.385 178.014 176.000 -0.617 0.000 0.980 71 Q CA 1.765 57.269 55.803 -0.498 0.000 0.840 71 Q CB -0.173 28.358 28.738 -0.345 0.000 0.898 71 Q HN 0.379 nan 8.270 nan 0.000 0.424 72 L N 0.386 121.482 121.223 -0.211 0.000 1.990 72 L HA -0.270 4.069 4.340 -0.000 0.000 0.213 72 L C 2.591 179.469 176.870 0.014 0.000 1.072 72 L CA 1.218 56.013 54.840 -0.076 0.000 0.755 72 L CB -0.786 41.233 42.059 -0.066 0.000 0.889 72 L HN 0.265 nan 8.230 nan 0.000 0.432 73 A N -1.002 121.816 122.820 -0.004 0.000 1.908 73 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 73 A C 2.540 180.125 177.584 0.002 0.000 1.181 73 A CA 2.292 54.347 52.037 0.030 0.000 0.627 73 A CB -0.741 18.264 19.000 0.009 0.000 0.818 73 A HN 0.409 nan 8.150 nan 0.000 0.445 74 S N -1.437 114.187 115.700 -0.127 0.000 2.383 74 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 74 S C 1.691 176.306 174.600 0.025 0.000 1.026 74 S CA 1.349 59.475 58.200 -0.124 0.000 0.981 74 S CB -0.540 62.501 63.200 -0.264 0.000 0.818 74 S HN 0.440 nan 8.310 nan 0.000 0.472 75 F N 2.561 122.580 119.950 0.114 0.000 2.171 75 F HA 0.001 4.528 4.527 -0.000 0.000 0.300 75 F C 2.224 178.246 175.800 0.369 0.000 1.090 75 F CA 0.920 59.030 58.000 0.183 0.000 1.293 75 F CB -1.075 37.788 39.000 -0.227 0.000 1.013 75 F HN 0.238 nan 8.300 nan 0.000 0.486 76 N N 0.104 119.085 118.700 0.467 0.000 2.443 76 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 76 N C 1.934 177.658 175.510 0.357 0.000 1.037 76 N CA 0.653 53.970 53.050 0.445 0.000 0.896 76 N CB -0.451 38.235 38.487 0.332 0.000 0.959 76 N HN 0.327 nan 8.380 nan 0.000 0.442 77 R N 0.025 120.663 120.500 0.229 0.000 2.075 77 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 77 R C 1.380 177.731 176.300 0.085 0.000 1.126 77 R CA 1.210 57.327 56.100 0.027 0.000 0.963 77 R CB -0.036 30.148 30.300 -0.192 0.000 0.858 77 R HN 0.392 nan 8.270 nan 0.000 0.435 78 H N -1.671 117.688 119.070 0.481 0.000 2.486 78 H HA -0.058 4.498 4.556 -0.000 0.000 0.287 78 H C 1.474 177.192 175.328 0.651 0.000 1.010 78 H CA 0.520 56.888 56.048 0.533 0.000 1.324 78 H CB -0.145 29.980 29.762 0.606 0.000 1.446 78 H HN 0.377 nan 8.280 nan 0.000 0.537 79 W N 1.943 123.580 121.300 0.562 0.000 2.961 79 W HA -0.105 4.555 4.660 -0.000 0.000 0.240 79 W C 1.679 178.443 176.519 0.408 0.000 1.305 79 W CA 0.372 58.031 57.345 0.524 0.000 1.465 79 W CB -0.171 29.531 29.460 0.403 0.000 1.135 79 W HN 0.378 nan 8.180 nan 0.000 0.688 80 H N 0.278 119.590 119.070 0.403 0.000 2.545 80 H HA -0.034 4.522 4.556 -0.000 0.000 0.282 80 H C 2.099 177.500 175.328 0.122 0.000 1.020 80 H CA 1.451 57.634 56.048 0.225 0.000 1.243 80 H CB 0.167 30.017 29.762 0.147 0.000 1.377 80 H HN 0.000 nan 8.280 nan 0.000 0.581 81 R N -1.036 119.496 120.500 0.054 0.000 2.112 81 R HA 0.004 4.344 4.340 -0.000 0.000 0.216 81 R C 1.012 177.114 176.300 -0.329 0.000 1.080 81 R CA 0.939 56.917 56.100 -0.203 0.000 0.996 81 R CB -0.001 30.126 30.300 -0.289 0.000 0.902 81 R HN 0.302 nan 8.270 nan 0.000 0.449 82 F N 1.421 121.251 119.950 -0.200 0.000 2.816 82 F HA 0.029 4.556 4.527 -0.000 0.000 0.302 82 F C 0.279 175.962 175.800 -0.196 0.000 1.178 82 F CA 0.108 57.950 58.000 -0.263 0.000 1.421 82 F CB -0.169 38.529 39.000 -0.502 0.000 1.114 82 F HN -0.001 nan 8.300 nan 0.000 0.573 83 D N 1.750 122.144 120.400 -0.010 0.000 2.697 83 D HA -0.211 4.429 4.640 -0.000 0.000 0.238 83 D C -0.747 175.595 176.300 0.070 0.000 1.152 83 D CA 0.674 54.673 54.000 -0.002 0.000 0.666 83 D CB -1.030 39.746 40.800 -0.040 0.000 1.037 83 D HN 0.252 nan 8.370 nan 0.000 0.423 84 L N 0.463 121.784 121.223 0.164 0.000 2.479 84 L HA 0.699 5.038 4.340 -0.000 0.000 0.255 84 L C -0.292 176.753 176.870 0.290 0.000 1.026 84 L CA -1.129 53.790 54.840 0.132 0.000 0.842 84 L CB 2.430 44.517 42.059 0.048 0.000 1.444 84 L HN 0.344 nan 8.230 nan 0.000 0.409 85 H N -1.445 117.657 119.070 0.054 0.000 3.060 85 H HA 0.507 5.063 4.556 -0.000 0.000 0.330 85 H C -1.866 173.427 175.328 -0.058 0.000 1.305 85 H CA -0.813 55.277 56.048 0.070 0.000 1.209 85 H CB 0.745 30.623 29.762 0.193 0.000 1.913 85 H HN 0.178 nan 8.280 nan 0.000 0.534 86 F N 1.166 121.217 119.950 0.169 0.000 2.396 86 F HA 0.650 5.177 4.527 -0.000 0.000 0.343 86 F C 1.239 177.228 175.800 0.315 0.000 1.104 86 F CA 0.986 59.044 58.000 0.097 0.000 1.161 86 F CB 1.632 40.600 39.000 -0.052 0.000 1.146 86 F HN 0.896 nan 8.300 nan 0.000 0.522 87 G N 1.585 110.736 108.800 0.585 0.000 3.086 87 G HA2 0.684 4.644 3.960 -0.000 0.000 0.282 87 G HA3 0.684 4.644 3.960 -0.000 0.000 0.282 87 G C -2.283 172.977 174.900 0.599 0.000 1.343 87 G CA -0.647 44.841 45.100 0.646 0.000 0.895 87 G HN 0.446 nan 8.290 nan 0.000 0.557 88 F N 0.040 120.189 119.950 0.332 0.000 2.635 88 F HA 0.508 5.035 4.527 -0.000 0.000 0.314 88 F C -2.094 173.815 175.800 0.182 0.000 1.119 88 F CA -1.032 57.102 58.000 0.222 0.000 1.000 88 F CB 2.464 41.565 39.000 0.168 0.000 1.278 88 F HN 0.402 nan 8.300 nan 0.000 0.446 89 D N 4.664 124.564 120.400 -0.834 0.000 2.373 89 D HA 0.216 4.856 4.640 -0.000 0.000 0.227 89 D C 0.811 176.444 176.300 -1.111 0.000 1.091 89 D CA 0.028 53.629 54.000 -0.665 0.000 0.840 89 D CB 1.193 41.801 40.800 -0.320 0.000 1.060 89 D HN 0.571 nan 8.370 nan 0.000 0.502 90 E N 2.717 122.586 120.200 -0.552 0.000 2.058 90 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 90 E C 1.698 178.234 176.600 -0.108 0.000 0.997 90 E CA 0.700 57.001 56.400 -0.165 0.000 0.801 90 E CB -0.015 29.716 29.700 0.051 0.000 0.746 90 E HN 0.467 nan 8.360 nan 0.000 0.450 91 L N 1.112 122.268 121.223 -0.111 0.000 1.976 91 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 91 L C 2.295 179.132 176.870 -0.056 0.000 1.071 91 L CA 2.080 56.888 54.840 -0.053 0.000 0.746 91 L CB -1.082 40.951 42.059 -0.043 0.000 0.890 91 L HN 0.057 nan 8.230 nan 0.000 0.432 92 T N -0.326 114.162 114.554 -0.111 0.000 2.614 92 T HA 0.044 4.394 4.350 -0.000 0.000 0.263 92 T C 1.171 175.852 174.700 -0.031 0.000 1.055 92 T CA 1.649 63.704 62.100 -0.076 0.000 1.162 92 T CB -0.777 68.032 68.868 -0.098 0.000 0.863 92 T HN 0.707 nan 8.240 nan 0.000 0.414 93 G N 1.391 110.131 108.800 -0.100 0.000 2.288 93 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.205 93 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.205 93 G C -0.180 174.930 174.900 0.349 0.000 1.071 93 G CA 0.046 45.282 45.100 0.227 0.000 0.788 93 G HN 0.637 nan 8.290 nan 0.000 0.491 94 K N 0.386 120.919 120.400 0.222 0.000 2.581 94 K HA 0.560 4.880 4.320 -0.000 0.000 0.249 94 K C 0.411 177.189 176.600 0.296 0.000 0.966 94 K CA -0.807 55.630 56.287 0.250 0.000 0.811 94 K CB 2.046 34.606 32.500 0.099 0.000 1.223 94 K HN 0.133 nan 8.250 nan 0.000 0.438 95 V N 4.022 124.168 119.914 0.386 0.000 2.788 95 V HA 0.002 4.122 4.120 -0.000 0.000 0.307 95 V C 0.059 176.250 176.094 0.162 0.000 1.069 95 V CA 0.403 62.915 62.300 0.353 0.000 1.173 95 V CB 0.934 32.898 31.823 0.236 0.000 0.925 95 V HN 0.789 nan 8.190 nan 0.000 0.492 96 Q N 3.248 123.103 119.800 0.092 0.000 2.451 96 Q HA 0.648 4.987 4.340 -0.000 0.000 0.281 96 Q C -1.348 174.419 176.000 -0.388 0.000 1.099 96 Q CA -0.909 54.766 55.803 -0.214 0.000 0.806 96 Q CB 2.860 31.312 28.738 -0.475 0.000 1.419 96 Q HN 0.558 nan 8.270 nan 0.000 0.427 97 L N 2.025 122.938 121.223 -0.517 0.000 2.295 97 L HA 0.501 4.841 4.340 -0.000 0.000 0.285 97 L C -1.250 175.227 176.870 -0.655 0.000 1.035 97 L CA -0.596 53.892 54.840 -0.587 0.000 0.806 97 L CB 0.596 42.383 42.059 -0.453 0.000 1.214 97 L HN 0.571 nan 8.230 nan 0.000 0.426 98 Y N 1.885 121.932 120.300 -0.421 0.000 2.487 98 Y HA 0.797 5.347 4.550 -0.000 0.000 0.337 98 Y C 0.243 175.958 175.900 -0.309 0.000 1.076 98 Y CA -0.708 57.177 58.100 -0.359 0.000 1.115 98 Y CB 2.105 40.321 38.460 -0.407 0.000 1.235 98 Y HN 0.572 nan 8.280 nan 0.000 0.468 99 A N 1.890 124.725 122.820 0.024 0.000 2.594 99 A HA 0.686 5.005 4.320 -0.000 0.000 0.296 99 A C -1.705 175.913 177.584 0.056 0.000 1.061 99 A CA -0.942 51.106 52.037 0.018 0.000 0.689 99 A CB 1.755 20.731 19.000 -0.040 0.000 1.280 99 A HN 0.714 nan 8.150 nan 0.000 0.406 100 Q N 0.693 120.528 119.800 0.058 0.000 2.421 100 Q HA 0.860 5.200 4.340 -0.000 0.000 0.280 100 Q C -1.597 174.430 176.000 0.044 0.000 1.085 100 Q CA -0.822 55.017 55.803 0.059 0.000 0.807 100 Q CB 2.211 30.991 28.738 0.070 0.000 1.405 100 Q HN 0.609 nan 8.270 nan 0.000 0.419 101 I N 2.454 123.054 120.570 0.049 0.000 2.468 101 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 101 I C -0.457 175.685 176.117 0.042 0.000 1.039 101 I CA -0.854 60.475 61.300 0.047 0.000 1.074 101 I CB 1.618 39.660 38.000 0.070 0.000 1.228 101 I HN 0.531 nan 8.210 nan 0.000 0.436 102 L N 4.237 125.479 121.223 0.031 0.000 2.464 102 L HA 0.266 4.606 4.340 -0.000 0.000 0.264 102 L C 1.698 178.582 176.870 0.023 0.000 1.199 102 L CA -0.069 54.786 54.840 0.025 0.000 0.818 102 L CB 0.903 42.973 42.059 0.019 0.000 1.102 102 L HN 0.772 nan 8.230 nan 0.000 0.473 103 A N 1.868 124.698 122.820 0.017 0.000 2.125 103 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 103 A C 2.195 179.786 177.584 0.012 0.000 1.156 103 A CA 1.610 53.654 52.037 0.012 0.000 0.671 103 A CB -0.500 18.505 19.000 0.008 0.000 0.794 103 A HN 0.919 nan 8.150 nan 0.000 0.459 104 A N -1.032 121.795 122.820 0.012 0.000 1.897 104 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 104 A C 1.888 179.480 177.584 0.013 0.000 1.181 104 A CA 1.572 53.615 52.037 0.011 0.000 0.620 104 A CB -0.213 18.792 19.000 0.009 0.000 0.821 104 A HN 0.462 nan 8.150 nan 0.000 0.443 105 Q N -1.051 118.760 119.800 0.017 0.000 2.220 105 Q HA 0.301 4.641 4.340 -0.000 0.000 0.205 105 Q C -0.171 175.849 176.000 0.033 0.000 0.865 105 Q CA -0.183 55.633 55.803 0.022 0.000 0.960 105 Q CB 0.403 29.152 28.738 0.019 0.000 1.097 105 Q HN 0.417 nan 8.270 nan 0.000 0.493 106 L N 2.272 123.514 121.223 0.031 0.000 2.451 106 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 106 L C -0.225 176.665 176.870 0.033 0.000 1.258 106 L CA 0.386 55.250 54.840 0.039 0.000 1.132 106 L CB -0.791 41.281 42.059 0.022 0.000 1.361 106 L HN 0.146 nan 8.230 nan 0.000 0.438 107 T N -0.376 114.211 114.554 0.055 0.000 2.942 107 T HA 0.326 4.676 4.350 -0.000 0.000 0.289 107 T C 0.888 175.644 174.700 0.093 0.000 1.044 107 T CA -0.777 61.355 62.100 0.053 0.000 1.023 107 T CB 1.307 70.204 68.868 0.048 0.000 1.123 107 T HN 0.263 nan 8.240 nan 0.000 0.512 108 L N 0.877 122.150 121.223 0.084 0.000 2.046 108 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 108 L C 2.352 179.344 176.870 0.203 0.000 1.077 108 L CA 2.000 56.925 54.840 0.141 0.000 0.747 108 L CB -1.199 40.930 42.059 0.116 0.000 0.896 108 L HN 0.835 nan 8.230 nan 0.000 0.432 109 E N -1.142 119.137 120.200 0.132 0.000 2.038 109 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 109 E C 2.407 179.068 176.600 0.101 0.000 1.000 109 E CA 1.699 58.164 56.400 0.108 0.000 0.803 109 E CB -1.018 28.723 29.700 0.068 0.000 0.750 109 E HN 0.626 nan 8.360 nan 0.000 0.448 110 C N 0.073 119.429 119.300 0.095 0.000 2.422 110 C HA -0.105 4.355 4.460 -0.000 0.000 0.279 110 C C 2.423 177.464 174.990 0.086 0.000 1.305 110 C CA 0.523 59.584 59.018 0.072 0.000 1.757 110 C CB -1.222 26.556 27.740 0.063 0.000 1.962 110 C HN 0.479 nan 8.230 nan 0.000 0.499 111 F N 1.793 121.736 119.950 -0.011 0.000 2.113 111 F HA -0.046 4.481 4.527 0.000 0.000 0.297 111 F C 2.285 178.061 175.800 -0.039 0.000 1.103 111 F CA 2.204 60.178 58.000 -0.043 0.000 1.248 111 F CB -0.560 38.397 39.000 -0.071 0.000 0.999 111 F HN 0.286 nan 8.300 nan 0.000 0.475 112 E N 0.249 120.445 120.200 -0.006 0.000 2.107 112 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 112 E C 2.367 178.905 176.600 -0.103 0.000 0.982 112 E CA 0.812 57.173 56.400 -0.065 0.000 0.809 112 E CB -0.376 29.428 29.700 0.175 0.000 0.756 112 E HN 0.499 nan 8.360 nan 0.000 0.459 113 A N 1.471 124.263 122.820 -0.048 0.000 1.877 113 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 113 A C 2.513 180.046 177.584 -0.084 0.000 1.186 113 A CA 2.296 54.306 52.037 -0.044 0.000 0.620 113 A CB -1.184 17.809 19.000 -0.013 0.000 0.822 113 A HN 0.396 nan 8.150 nan 0.000 0.443 114 T N -1.800 112.685 114.554 -0.115 0.000 2.777 114 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 114 T C 1.762 176.345 174.700 -0.194 0.000 1.040 114 T CA 1.474 63.496 62.100 -0.130 0.000 1.141 114 T CB -0.486 68.311 68.868 -0.117 0.000 0.868 114 T HN 0.196 nan 8.240 nan 0.000 0.444 115 L N 1.916 122.942 121.223 -0.328 0.000 2.093 115 L HA 0.311 4.651 4.340 -0.000 0.000 0.208 115 L C 2.818 179.521 176.870 -0.279 0.000 1.085 115 L CA 1.547 56.156 54.840 -0.385 0.000 0.755 115 L CB -1.414 40.264 42.059 -0.635 0.000 0.904 115 L HN 0.359 nan 8.230 nan 0.000 0.435 116 A N -0.285 122.412 122.820 -0.204 0.000 1.877 116 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 116 A C 2.217 179.752 177.584 -0.080 0.000 1.186 116 A CA 1.908 53.865 52.037 -0.133 0.000 0.620 116 A CB -1.001 17.954 19.000 -0.076 0.000 0.822 116 A HN 0.600 nan 8.150 nan 0.000 0.443 117 N N -0.308 118.363 118.700 -0.048 0.000 2.166 117 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 117 N C 1.532 177.088 175.510 0.077 0.000 1.019 117 N CA 1.557 54.631 53.050 0.040 0.000 0.856 117 N CB -0.391 38.114 38.487 0.029 0.000 0.993 117 N HN 0.319 nan 8.380 nan 0.000 0.426 118 L N 0.404 121.605 121.223 -0.037 0.000 2.046 118 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 118 L C 1.919 178.782 176.870 -0.012 0.000 1.077 118 L CA 1.458 56.271 54.840 -0.044 0.000 0.747 118 L CB -0.664 41.321 42.059 -0.122 0.000 0.896 118 L HN 0.262 nan 8.230 nan 0.000 0.432 119 L N -0.746 120.425 121.223 -0.087 0.000 2.056 119 L HA -0.173 4.166 4.340 -0.000 0.000 0.207 119 L C 2.243 179.112 176.870 -0.002 0.000 1.078 119 L CA 1.142 55.926 54.840 -0.093 0.000 0.749 119 L CB -0.854 41.068 42.059 -0.228 0.000 0.901 119 L HN 0.250 nan 8.230 nan 0.000 0.433 120 D N -0.898 119.505 120.400 0.005 0.000 2.104 120 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 120 D C 2.155 178.467 176.300 0.019 0.000 0.994 120 D CA 1.327 55.321 54.000 -0.010 0.000 0.830 120 D CB -0.323 40.441 40.800 -0.060 0.000 0.959 120 D HN 0.386 nan 8.370 nan 0.000 0.452 121 H N 0.074 119.174 119.070 0.050 0.000 2.389 121 H HA 0.088 4.644 4.556 0.000 0.000 0.299 121 H C 2.034 177.572 175.328 0.350 0.000 1.081 121 H CA 1.102 57.265 56.048 0.191 0.000 1.345 121 H CB 0.145 30.044 29.762 0.229 0.000 1.393 121 H HN 0.093 nan 8.280 nan 0.000 0.520 122 A N 1.364 124.366 122.820 0.303 0.000 1.858 122 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 122 A C 2.278 179.989 177.584 0.212 0.000 1.190 122 A CA 1.527 53.701 52.037 0.229 0.000 0.617 122 A CB -0.397 18.662 19.000 0.098 0.000 0.827 122 A HN 0.411 nan 8.150 nan 0.000 0.443 123 E N -1.289 118.996 120.200 0.142 0.000 2.058 123 E HA -0.205 4.144 4.350 -0.000 0.000 0.194 123 E C 1.794 178.444 176.600 0.083 0.000 0.997 123 E CA 1.383 57.839 56.400 0.093 0.000 0.801 123 E CB -0.333 29.401 29.700 0.056 0.000 0.746 123 E HN 0.701 nan 8.360 nan 0.000 0.450 124 F N -0.066 119.841 119.950 -0.071 0.000 2.120 124 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 124 F C 1.619 177.280 175.800 -0.232 0.000 1.095 124 F CA 1.686 59.557 58.000 -0.214 0.000 1.249 124 F CB -0.311 38.462 39.000 -0.378 0.000 0.995 124 F HN 0.044 nan 8.300 nan 0.000 0.480 125 W N 0.624 121.911 121.300 -0.022 0.000 2.523 125 W HA -0.015 4.645 4.660 0.000 0.000 0.278 125 W C 2.546 178.962 176.519 -0.173 0.000 1.236 125 W CA 0.776 58.027 57.345 -0.157 0.000 1.306 125 W CB -0.488 29.037 29.460 0.107 0.000 1.101 125 W HN 0.018 nan 8.180 nan 0.000 0.577 126 Q N 0.337 120.212 119.800 0.125 0.000 2.077 126 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 126 Q C 2.239 178.223 176.000 -0.027 0.000 0.989 126 Q CA 1.804 57.639 55.803 0.053 0.000 0.853 126 Q CB -0.464 28.303 28.738 0.049 0.000 0.907 126 Q HN 0.286 nan 8.270 nan 0.000 0.418 127 R N 0.527 120.969 120.500 -0.098 0.000 2.115 127 R HA -0.100 4.240 4.340 -0.000 0.000 0.230 127 R C 1.928 178.128 176.300 -0.167 0.000 1.111 127 R CA 0.980 57.001 56.100 -0.133 0.000 0.976 127 R CB 0.024 30.223 30.300 -0.168 0.000 0.870 127 R HN 0.260 nan 8.270 nan 0.000 0.445 128 L N 0.150 121.224 121.223 -0.249 0.000 2.307 128 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 128 L C 2.021 178.834 176.870 -0.095 0.000 1.099 128 L CA -0.068 54.624 54.840 -0.248 0.000 0.816 128 L CB -0.194 41.557 42.059 -0.513 0.000 0.952 128 L HN 0.149 nan 8.230 nan 0.000 0.455 129 L N 0.411 121.617 121.223 -0.029 0.000 1.990 129 L HA -0.096 4.244 4.340 -0.000 0.000 0.213 129 L C -1.115 175.729 176.870 -0.043 0.000 1.072 129 L CA 1.793 56.620 54.840 -0.022 0.000 0.755 129 L CB -1.775 40.270 42.059 -0.022 0.000 0.889 129 L HN 0.158 nan 8.230 nan 0.000 0.432 130 P HA 0.193 nan 4.420 nan 0.000 0.279 130 P C -0.490 176.784 177.300 -0.045 0.000 1.318 130 P CA -0.047 63.026 63.100 -0.044 0.000 0.819 130 P CB 0.706 32.384 31.700 -0.037 0.000 0.927 131 C N 0.000 119.276 119.300 -0.040 0.000 2.653 131 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 131 C CA 0.000 58.998 59.018 -0.034 0.000 1.963 131 C CB 0.000 27.719 27.740 -0.035 0.000 2.134 131 C HN 0.000 nan 8.230 nan 0.000 0.568