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 2xjl_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFSVSEE DATA SEQUENCE EDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH AIIGRTLVVS EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.069 52.037 0.054 0.000 0.836 1 A CB 0.000 19.041 19.000 0.068 0.000 0.831 2 T N 1.609 116.200 114.554 0.062 0.000 2.859 2 T HA 0.661 5.006 4.350 -0.009 0.000 0.281 2 T C -0.351 174.397 174.700 0.079 0.000 1.005 2 T CA -0.227 61.906 62.100 0.054 0.000 1.025 2 T CB 1.131 70.021 68.868 0.037 0.000 0.977 2 T HN 0.598 nan 8.240 nan 0.000 0.458 3 K N 0.976 121.416 120.400 0.067 0.000 2.435 3 K HA 0.845 5.160 4.320 -0.009 0.000 0.251 3 K C -1.037 175.589 176.600 0.044 0.000 0.954 3 K CA -0.770 55.569 56.287 0.087 0.000 0.820 3 K CB 2.423 34.982 32.500 0.098 0.000 1.292 3 K HN 0.690 nan 8.250 nan 0.000 0.436 4 A N 1.095 123.952 122.820 0.061 0.000 2.566 4 A HA 0.820 5.134 4.320 -0.009 0.000 0.292 4 A C -1.510 176.132 177.584 0.097 0.000 1.112 4 A CA -0.710 51.334 52.037 0.011 0.000 0.707 4 A CB 1.585 20.490 19.000 -0.158 0.000 1.302 4 A HN 0.332 nan 8.150 nan 0.000 0.409 5 V N 0.131 120.074 119.914 0.049 0.000 2.760 5 V HA 0.757 4.871 4.120 -0.009 0.000 0.309 5 V C -0.013 176.119 176.094 0.062 0.000 1.077 5 V CA -0.189 62.147 62.300 0.060 0.000 0.910 5 V CB 1.730 33.550 31.823 -0.005 0.000 1.008 5 V HN 1.559 nan 8.190 nan 0.000 0.424 6 A N 3.902 126.795 122.820 0.122 0.000 2.318 6 A HA 0.841 5.155 4.320 -0.009 0.000 0.317 6 A C -0.871 176.741 177.584 0.045 0.000 1.159 6 A CA -0.553 51.535 52.037 0.084 0.000 0.799 6 A CB 1.579 20.674 19.000 0.158 0.000 1.194 6 A HN 0.705 nan 8.150 nan 0.000 0.479 7 V N 4.384 124.310 119.914 0.020 0.000 2.333 7 V HA 0.243 4.357 4.120 -0.009 0.000 0.274 7 V C -0.071 176.033 176.094 0.016 0.000 1.028 7 V CA -0.129 62.177 62.300 0.011 0.000 0.851 7 V CB 0.736 32.560 31.823 0.002 0.000 1.000 7 V HN 0.747 nan 8.190 nan 0.000 0.456 8 L N 6.544 127.782 121.223 0.025 0.000 2.290 8 L HA 0.529 4.863 4.340 -0.009 0.000 0.284 8 L C 0.097 176.976 176.870 0.015 0.000 1.078 8 L CA -0.074 54.783 54.840 0.029 0.000 0.815 8 L CB 0.667 42.757 42.059 0.051 0.000 1.162 8 L HN 0.612 nan 8.230 nan 0.000 0.435 9 K N 2.125 122.532 120.400 0.011 0.000 2.508 9 K HA 0.841 5.156 4.320 -0.009 0.000 0.260 9 K C -0.335 176.269 176.600 0.007 0.000 0.949 9 K CA -0.830 55.461 56.287 0.006 0.000 0.834 9 K CB 2.552 35.054 32.500 0.002 0.000 1.365 9 K HN 0.634 nan 8.250 nan 0.000 0.437 10 G N -0.232 108.572 108.800 0.005 0.000 2.870 10 G HA2 0.162 4.117 3.960 -0.009 0.000 0.299 10 G HA3 0.162 4.117 3.960 -0.009 0.000 0.299 10 G C -0.662 174.241 174.900 0.005 0.000 1.324 10 G CA -0.488 44.617 45.100 0.007 0.000 0.808 10 G HN 0.520 nan 8.290 nan 0.000 0.535 11 D N -0.269 120.135 120.400 0.006 0.000 2.277 11 D HA 0.089 4.723 4.640 -0.009 0.000 0.208 11 D C 1.490 177.793 176.300 0.005 0.000 0.962 11 D CA 1.167 55.170 54.000 0.005 0.000 0.865 11 D CB 0.479 41.283 40.800 0.007 0.000 0.939 11 D HN 0.390 nan 8.370 nan 0.000 0.510 12 G N 0.926 109.729 108.800 0.005 0.000 2.890 12 G HA2 0.296 4.251 3.960 -0.009 0.000 0.189 12 G HA3 0.296 4.251 3.960 -0.009 0.000 0.189 12 G C -1.738 173.161 174.900 -0.000 0.000 1.342 12 G CA -0.504 44.598 45.100 0.004 0.000 1.026 12 G HN -0.102 nan 8.290 nan 0.000 0.579 13 P HA 0.144 nan 4.420 nan 0.000 0.249 13 P C 0.134 177.426 177.300 -0.015 0.000 1.229 13 P CA -0.006 63.090 63.100 -0.007 0.000 0.788 13 P CB 0.268 31.963 31.700 -0.007 0.000 1.072 14 V N 2.774 122.677 119.914 -0.018 0.000 2.508 14 V HA 0.157 4.272 4.120 -0.009 0.000 0.281 14 V C 0.519 176.603 176.094 -0.016 0.000 1.041 14 V CA 0.272 62.555 62.300 -0.029 0.000 1.016 14 V CB 0.162 31.961 31.823 -0.040 0.000 0.984 14 V HN 0.308 nan 8.190 nan 0.000 0.478 15 Q N 3.900 123.689 119.800 -0.018 0.000 2.472 15 Q HA 0.828 5.162 4.340 -0.009 0.000 0.281 15 Q C -0.627 175.367 176.000 -0.010 0.000 0.997 15 Q CA -0.859 54.940 55.803 -0.008 0.000 0.828 15 Q CB 2.676 31.411 28.738 -0.006 0.000 1.443 15 Q HN 0.818 nan 8.270 nan 0.000 0.390 16 G N 0.960 109.760 108.800 -0.001 0.000 2.523 16 G HA2 0.487 4.441 3.960 -0.009 0.000 0.291 16 G HA3 0.487 4.441 3.960 -0.009 0.000 0.291 16 G C -1.694 173.205 174.900 -0.002 0.000 1.450 16 G CA -0.719 44.377 45.100 -0.005 0.000 0.790 16 G HN 0.443 nan 8.290 nan 0.000 0.496 17 I N 1.367 121.927 120.570 -0.017 0.000 2.382 17 I HA 0.424 4.588 4.170 -0.009 0.000 0.286 17 I C -0.733 175.334 176.117 -0.084 0.000 1.002 17 I CA -0.704 60.575 61.300 -0.034 0.000 1.135 17 I CB 1.391 39.371 38.000 -0.032 0.000 1.288 17 I HN 0.213 nan 8.210 nan 0.000 0.448 18 I N 5.676 126.192 120.570 -0.091 0.000 2.433 18 I HA 0.360 4.524 4.170 -0.009 0.000 0.292 18 I C -0.038 175.867 176.117 -0.354 0.000 1.001 18 I CA -0.671 60.498 61.300 -0.218 0.000 1.119 18 I CB 1.515 39.469 38.000 -0.076 0.000 1.289 18 I HN 0.462 nan 8.210 nan 0.000 0.438 19 N N 5.051 123.277 118.700 -0.790 0.000 2.466 19 N HA 0.676 5.410 4.740 -0.009 0.000 0.294 19 N C -1.262 173.594 175.510 -1.090 0.000 1.129 19 N CA -0.168 52.288 53.050 -0.990 0.000 0.931 19 N CB 1.471 38.864 38.487 -1.823 0.000 1.193 19 N HN 0.218 nan 8.380 nan 0.000 0.500 20 F N -0.032 119.611 119.950 -0.512 0.000 2.551 20 F HA 0.485 5.012 4.527 -0.001 0.000 0.316 20 F C 0.108 175.890 175.800 -0.030 0.000 1.089 20 F CA -0.741 57.143 58.000 -0.193 0.000 0.915 20 F CB 2.020 40.968 39.000 -0.086 0.000 1.186 20 F HN 0.314 nan 8.300 nan 0.000 0.456 21 E N 1.749 122.155 120.200 0.342 0.000 2.321 21 E HA 0.373 4.718 4.350 -0.009 0.000 0.278 21 E C -1.866 174.876 176.600 0.236 0.000 0.902 21 E CA -0.701 55.884 56.400 0.309 0.000 0.758 21 E CB 2.176 32.124 29.700 0.413 0.000 1.213 21 E HN 0.695 nan 8.360 nan 0.000 0.426 22 Q N 4.096 123.995 119.800 0.165 0.000 2.275 22 Q HA 0.291 4.625 4.340 -0.009 0.000 0.266 22 Q C -0.219 175.836 176.000 0.092 0.000 1.002 22 Q CA -0.502 55.375 55.803 0.123 0.000 0.761 22 Q CB 1.289 30.091 28.738 0.107 0.000 1.255 22 Q HN 0.563 nan 8.270 nan 0.000 0.446 23 K N 1.513 121.960 120.400 0.078 0.000 2.044 23 K HA 0.064 4.378 4.320 -0.009 0.000 0.204 23 K C 0.050 176.678 176.600 0.046 0.000 1.049 23 K CA 0.809 57.132 56.287 0.059 0.000 0.945 23 K CB 0.398 32.927 32.500 0.049 0.000 0.724 23 K HN 0.540 nan 8.250 nan 0.000 0.440 24 E N 0.378 120.604 120.200 0.044 0.000 2.212 24 E HA 0.071 4.415 4.350 -0.009 0.000 0.270 24 E C 0.767 177.389 176.600 0.037 0.000 0.956 24 E CA -0.067 56.353 56.400 0.035 0.000 0.825 24 E CB 1.857 31.575 29.700 0.030 0.000 1.167 24 E HN 0.077 nan 8.360 nan 0.000 0.400 25 S N 1.287 117.004 115.700 0.029 0.000 2.442 25 S HA -0.180 4.285 4.470 -0.009 0.000 0.236 25 S C 0.871 175.489 174.600 0.029 0.000 1.007 25 S CA 1.223 59.439 58.200 0.026 0.000 0.965 25 S CB -0.237 62.973 63.200 0.017 0.000 0.773 25 S HN 0.521 nan 8.310 nan 0.000 0.504 26 N N 1.063 119.781 118.700 0.029 0.000 2.338 26 N HA 0.319 5.053 4.740 -0.009 0.000 0.251 26 N C 0.242 175.774 175.510 0.037 0.000 1.199 26 N CA -0.017 53.051 53.050 0.031 0.000 0.879 26 N CB -0.096 38.404 38.487 0.023 0.000 1.159 26 N HN 0.357 nan 8.380 nan 0.000 0.514 27 G N 0.782 109.608 108.800 0.043 0.000 2.522 27 G HA2 0.505 4.459 3.960 -0.009 0.000 0.304 27 G HA3 0.505 4.459 3.960 -0.009 0.000 0.304 27 G C -2.603 172.333 174.900 0.060 0.000 1.210 27 G CA -1.340 43.789 45.100 0.047 0.000 0.960 27 G HN 0.079 nan 8.290 nan 0.000 0.497 28 P HA 0.181 nan 4.420 nan 0.000 0.269 28 P C -0.460 176.900 177.300 0.101 0.000 1.215 28 P CA -0.200 62.945 63.100 0.075 0.000 0.780 28 P CB 1.182 32.921 31.700 0.065 0.000 0.898 29 V N 3.309 123.298 119.914 0.125 0.000 2.394 29 V HA 0.259 4.374 4.120 -0.009 0.000 0.282 29 V C 0.720 176.923 176.094 0.183 0.000 1.031 29 V CA -0.466 61.937 62.300 0.172 0.000 0.881 29 V CB 1.028 32.978 31.823 0.210 0.000 0.982 29 V HN 0.431 nan 8.190 nan 0.000 0.451 30 K N 3.390 123.922 120.400 0.220 0.000 2.156 30 K HA 0.741 5.056 4.320 -0.009 0.000 0.271 30 K C -1.209 175.569 176.600 0.295 0.000 0.995 30 K CA -0.562 55.873 56.287 0.247 0.000 0.890 30 K CB 2.153 34.796 32.500 0.239 0.000 1.073 30 K HN 0.460 nan 8.250 nan 0.000 0.454 31 V N 3.108 123.148 119.914 0.209 0.000 2.638 31 V HA 0.562 4.676 4.120 -0.009 0.000 0.306 31 V C -1.063 175.117 176.094 0.144 0.000 1.052 31 V CA -0.913 61.348 62.300 -0.064 0.000 0.885 31 V CB 0.969 32.669 31.823 -0.204 0.000 0.999 31 V HN 1.000 nan 8.190 nan 0.000 0.424 32 W N 2.686 123.861 121.300 -0.208 0.000 3.005 32 W HA 0.931 5.575 4.660 -0.027 0.000 0.343 32 W C -0.198 176.246 176.519 -0.126 0.000 1.243 32 W CA -0.339 56.923 57.345 -0.137 0.000 1.186 32 W CB 1.158 30.565 29.460 -0.088 0.000 1.453 32 W HN 1.229 nan 8.180 nan 0.000 0.575 33 G N 0.355 109.205 108.800 0.083 0.000 2.361 33 G HA2 0.421 4.376 3.960 -0.009 0.000 0.331 33 G HA3 0.421 4.376 3.960 -0.009 0.000 0.331 33 G C -1.606 173.283 174.900 -0.019 0.000 1.324 33 G CA -0.646 44.448 45.100 -0.010 0.000 0.984 33 G HN 0.855 nan 8.290 nan 0.000 0.586 34 S N -0.708 114.979 115.700 -0.022 0.000 2.532 34 S HA 0.806 5.270 4.470 -0.009 0.000 0.301 34 S C -0.119 174.453 174.600 -0.047 0.000 1.083 34 S CA -0.566 57.613 58.200 -0.035 0.000 1.025 34 S CB 1.340 64.533 63.200 -0.012 0.000 1.056 34 S HN 0.633 nan 8.310 nan 0.000 0.494 35 I N 2.983 123.514 120.570 -0.065 0.000 2.465 35 I HA 0.442 4.606 4.170 -0.009 0.000 0.291 35 I C -0.127 175.953 176.117 -0.061 0.000 1.014 35 I CA -0.788 60.476 61.300 -0.060 0.000 1.093 35 I CB 1.772 39.724 38.000 -0.079 0.000 1.267 35 I HN 0.578 nan 8.210 nan 0.000 0.431 36 K N 3.087 123.458 120.400 -0.048 0.000 2.306 36 K HA 0.837 5.151 4.320 -0.009 0.000 0.236 36 K C 0.606 177.176 176.600 -0.051 0.000 1.013 36 K CA -0.469 55.791 56.287 -0.044 0.000 0.857 36 K CB 1.821 34.306 32.500 -0.026 0.000 1.214 36 K HN 0.731 nan 8.250 nan 0.000 0.449 37 G N 0.098 108.872 108.800 -0.043 0.000 2.157 37 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.248 37 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.248 37 G C -0.225 174.639 174.900 -0.060 0.000 0.979 37 G CA 0.191 45.267 45.100 -0.040 0.000 0.650 37 G HN 0.369 nan 8.290 nan 0.000 0.529 38 L N 1.496 122.660 121.223 -0.098 0.000 2.421 38 L HA 0.573 4.908 4.340 -0.009 0.000 0.263 38 L C 1.529 178.385 176.870 -0.025 0.000 1.122 38 L CA -0.260 54.478 54.840 -0.170 0.000 0.804 38 L CB 1.033 42.867 42.059 -0.374 0.000 1.150 38 L HN 0.339 nan 8.230 nan 0.000 0.457 39 T N -1.646 112.958 114.554 0.082 0.000 2.918 39 T HA 0.099 4.444 4.350 -0.009 0.000 0.302 39 T C 0.033 174.870 174.700 0.230 0.000 1.045 39 T CA -0.765 61.429 62.100 0.158 0.000 1.114 39 T CB 0.889 69.859 68.868 0.170 0.000 0.965 39 T HN 0.626 nan 8.240 nan 0.000 0.540 40 E N 1.119 121.389 120.200 0.118 0.000 2.502 40 E HA 0.380 4.724 4.350 -0.009 0.000 0.261 40 E C 0.829 177.479 176.600 0.083 0.000 0.974 40 E CA 0.916 57.371 56.400 0.091 0.000 0.936 40 E CB -0.467 29.261 29.700 0.046 0.000 0.926 40 E HN 1.130 nan 8.360 nan 0.000 0.459 41 G N 2.522 111.364 108.800 0.070 0.000 2.352 41 G HA2 -0.159 3.796 3.960 -0.009 0.000 0.324 41 G HA3 -0.159 3.796 3.960 -0.009 0.000 0.324 41 G C -0.944 173.941 174.900 -0.025 0.000 1.249 41 G CA -0.566 44.532 45.100 -0.002 0.000 1.053 41 G HN 0.555 nan 8.290 nan 0.000 0.492 42 L N 1.444 122.589 121.223 -0.131 0.000 2.349 42 L HA 0.528 4.863 4.340 -0.009 0.000 0.275 42 L C 0.169 176.833 176.870 -0.344 0.000 1.115 42 L CA -0.538 54.231 54.840 -0.118 0.000 0.820 42 L CB 0.893 42.910 42.059 -0.071 0.000 1.135 42 L HN 0.542 nan 8.230 nan 0.000 0.445 43 H N 1.754 120.842 119.070 0.031 0.000 2.782 43 H HA 0.218 4.776 4.556 0.003 0.000 0.347 43 H C -0.008 175.379 175.328 0.098 0.000 1.038 43 H CA -0.672 55.410 56.048 0.056 0.000 1.255 43 H CB 2.019 31.809 29.762 0.046 0.000 1.623 43 H HN 0.758 nan 8.280 nan 0.000 0.525 44 G N 1.794 110.718 108.800 0.206 0.000 2.414 44 G HA2 0.187 4.141 3.960 -0.009 0.000 0.236 44 G HA3 0.187 4.141 3.960 -0.009 0.000 0.236 44 G C -0.975 174.107 174.900 0.304 0.000 1.293 44 G CA 0.156 45.387 45.100 0.217 0.000 0.869 44 G HN 0.366 nan 8.290 nan 0.000 0.556 45 F N 2.478 122.472 119.950 0.072 0.000 2.579 45 F HA 0.600 5.126 4.527 -0.002 0.000 0.325 45 F C 0.058 175.869 175.800 0.018 0.000 1.162 45 F CA -1.049 56.980 58.000 0.048 0.000 0.946 45 F CB 1.954 40.981 39.000 0.045 0.000 1.211 45 F HN 0.713 nan 8.300 nan 0.000 0.447 46 S N 3.641 119.155 115.700 -0.309 0.000 2.607 46 S HA 0.822 5.286 4.470 -0.009 0.000 0.273 46 S C -1.842 172.571 174.600 -0.311 0.000 1.148 46 S CA -0.922 57.089 58.200 -0.316 0.000 0.833 46 S CB 1.675 64.625 63.200 -0.417 0.000 1.130 46 S HN 0.393 nan 8.310 nan 0.000 0.470 47 V N 2.096 121.892 119.914 -0.196 0.000 2.350 47 V HA 0.529 4.644 4.120 -0.009 0.000 0.276 47 V C 0.375 176.464 176.094 -0.008 0.000 1.028 47 V CA -0.420 61.819 62.300 -0.101 0.000 0.860 47 V CB 1.071 32.877 31.823 -0.028 0.000 0.990 47 V HN 0.944 nan 8.190 nan 0.000 0.453 48 S N 2.656 118.350 115.700 -0.011 0.000 2.601 48 S HA 0.158 4.622 4.470 -0.009 0.000 0.271 48 S C 1.332 175.950 174.600 0.029 0.000 1.305 48 S CA -0.388 57.848 58.200 0.060 0.000 1.022 48 S CB 1.096 64.320 63.200 0.038 0.000 0.940 48 S HN 0.978 nan 8.310 nan 0.000 0.525 49 E N 0.917 121.172 120.200 0.091 0.000 2.268 49 E HA -0.121 4.224 4.350 -0.009 0.000 0.195 49 E C 0.250 176.823 176.600 -0.046 0.000 0.995 49 E CA 0.572 57.016 56.400 0.072 0.000 0.836 49 E CB -0.014 29.782 29.700 0.160 0.000 0.763 49 E HN 0.472 nan 8.360 nan 0.000 0.491 50 E N 2.014 122.193 120.200 -0.036 0.000 2.480 50 E HA -0.147 4.198 4.350 -0.009 0.000 0.258 50 E C 0.063 176.612 176.600 -0.084 0.000 0.984 50 E CA 0.639 57.011 56.400 -0.046 0.000 0.930 50 E CB 0.601 30.282 29.700 -0.031 0.000 0.936 50 E HN 0.501 nan 8.360 nan 0.000 0.466 51 E N 2.473 122.627 120.200 -0.077 0.000 2.715 51 E HA 0.161 4.506 4.350 -0.009 0.000 0.224 51 E C -0.501 176.061 176.600 -0.064 0.000 0.962 51 E CA -0.494 55.851 56.400 -0.092 0.000 1.145 51 E CB 0.374 30.006 29.700 -0.114 0.000 1.083 51 E HN 0.319 nan 8.360 nan 0.000 0.506 52 D N 1.173 121.545 120.400 -0.047 0.000 2.478 52 D HA 0.083 4.718 4.640 -0.009 0.000 0.263 52 D C -0.263 176.018 176.300 -0.033 0.000 1.153 52 D CA -0.620 53.359 54.000 -0.035 0.000 1.038 52 D CB 0.630 41.414 40.800 -0.026 0.000 1.120 52 D HN -0.047 nan 8.370 nan 0.000 0.564 53 N N 0.781 119.465 118.700 -0.026 0.000 2.968 53 N HA 0.053 4.788 4.740 -0.009 0.000 0.271 53 N C -0.904 174.594 175.510 -0.020 0.000 1.174 53 N CA -0.026 53.010 53.050 -0.024 0.000 1.096 53 N CB -0.382 38.092 38.487 -0.020 0.000 1.403 53 N HN 0.279 nan 8.380 nan 0.000 0.522 54 T N -1.709 112.833 114.554 -0.020 0.000 2.927 54 T HA 0.765 5.109 4.350 -0.009 0.000 0.286 54 T C -0.115 174.577 174.700 -0.014 0.000 1.040 54 T CA -1.040 61.050 62.100 -0.016 0.000 1.010 54 T CB 1.546 70.404 68.868 -0.016 0.000 1.177 54 T HN 0.236 nan 8.240 nan 0.000 0.546 55 A N 0.348 123.162 122.820 -0.011 0.000 2.260 55 A HA 0.771 5.085 4.320 -0.009 0.000 0.314 55 A C 1.191 178.771 177.584 -0.007 0.000 1.257 55 A CA 0.156 52.188 52.037 -0.008 0.000 0.871 55 A CB -0.660 18.337 19.000 -0.006 0.000 1.166 55 A HN 2.035 nan 8.150 nan 0.000 0.522 56 G N 0.748 109.544 108.800 -0.007 0.000 2.574 56 G HA2 -0.318 3.637 3.960 -0.009 0.000 0.286 56 G HA3 -0.318 3.637 3.960 -0.009 0.000 0.286 56 G C 1.056 175.955 174.900 -0.002 0.000 1.212 56 G CA 0.452 45.550 45.100 -0.003 0.000 0.979 56 G HN 1.283 nan 8.290 nan 0.000 0.557 57 C N 0.707 120.009 119.300 0.003 0.000 2.799 57 C HA 0.355 4.810 4.460 -0.009 0.000 0.267 57 C C 2.959 177.953 174.990 0.007 0.000 1.257 57 C CA 1.345 60.368 59.018 0.008 0.000 1.702 57 C CB -1.175 26.574 27.740 0.015 0.000 1.934 57 C HN 0.799 nan 8.230 nan 0.000 0.594 58 T N 0.673 115.229 114.554 0.003 0.000 2.746 58 T HA -0.125 4.220 4.350 -0.009 0.000 0.267 58 T C 1.877 176.578 174.700 0.000 0.000 1.039 58 T CA 1.959 64.061 62.100 0.002 0.000 1.142 58 T CB -0.109 68.759 68.868 -0.000 0.000 0.866 58 T HN 0.532 nan 8.240 nan 0.000 0.444 59 S N 0.589 116.288 115.700 -0.003 0.000 2.524 59 S HA 0.487 4.952 4.470 -0.009 0.000 0.216 59 S C 1.145 175.743 174.600 -0.003 0.000 0.987 59 S CA -0.149 58.048 58.200 -0.005 0.000 0.909 59 S CB 0.029 63.224 63.200 -0.009 0.000 0.781 59 S HN 0.605 nan 8.310 nan 0.000 0.521 60 A N 0.700 123.521 122.820 0.002 0.000 2.292 60 A HA 0.683 4.998 4.320 -0.009 0.000 0.265 60 A C 1.350 178.947 177.584 0.021 0.000 1.133 60 A CA 0.342 52.386 52.037 0.011 0.000 0.807 60 A CB -0.288 18.719 19.000 0.012 0.000 1.102 60 A HN 0.605 nan 8.150 nan 0.000 0.502 61 G N -1.841 106.986 108.800 0.044 0.000 3.826 61 G HA2 -0.028 3.927 3.960 -0.009 0.000 0.194 61 G HA3 -0.028 3.927 3.960 -0.009 0.000 0.194 61 G C -2.607 172.312 174.900 0.030 0.000 2.087 61 G CA -0.061 45.061 45.100 0.037 0.000 1.230 61 G HN 0.742 nan 8.290 nan 0.000 0.393 62 P HA 0.351 nan 4.420 nan 0.000 0.267 62 P C -0.208 177.131 177.300 0.065 0.000 1.209 62 P CA 0.264 63.336 63.100 -0.046 0.000 0.763 62 P CB -0.025 31.649 31.700 -0.043 0.000 0.816 63 H N 1.482 120.513 119.070 -0.065 0.000 2.790 63 H HA 0.055 4.607 4.556 -0.007 0.000 0.358 63 H C 0.153 175.461 175.328 -0.034 0.000 1.103 63 H CA -0.773 55.261 56.048 -0.023 0.000 1.426 63 H CB 0.293 30.083 29.762 0.046 0.000 1.424 63 H HN 0.352 nan 8.280 nan 0.000 0.599 64 F N 3.197 123.159 119.950 0.021 0.000 2.533 64 F HA -0.009 4.512 4.527 -0.009 0.000 0.378 64 F C 0.173 175.938 175.800 -0.060 0.000 1.070 64 F CA -0.446 57.529 58.000 -0.042 0.000 1.172 64 F CB -0.177 38.798 39.000 -0.041 0.000 1.085 64 F HN 0.468 nan 8.300 nan 0.000 0.552 65 N N 7.895 126.339 118.700 -0.427 0.000 2.687 65 N HA 0.309 5.044 4.740 -0.009 0.000 0.275 65 N C -2.141 173.104 175.510 -0.442 0.000 1.789 65 N CA -1.473 51.327 53.050 -0.417 0.000 0.806 65 N CB 0.511 38.768 38.487 -0.383 0.000 1.256 65 N HN 0.249 nan 8.380 nan 0.000 0.500 66 P HA -0.028 nan 4.420 nan 0.000 0.226 66 P C 0.678 177.735 177.300 -0.406 0.000 1.153 66 P CA 0.748 63.478 63.100 -0.616 0.000 0.777 66 P CB 0.521 31.544 31.700 -1.129 0.000 0.794 67 L N -0.994 120.038 121.223 -0.318 0.000 2.700 67 L HA 0.193 4.527 4.340 -0.009 0.000 0.234 67 L C 0.358 177.180 176.870 -0.080 0.000 1.156 67 L CA -0.147 54.602 54.840 -0.152 0.000 0.946 67 L CB -0.560 41.435 42.059 -0.106 0.000 1.216 67 L HN -0.193 nan 8.230 nan 0.000 0.493 68 S N 0.985 116.633 115.700 -0.085 0.000 3.628 68 S HA -0.152 4.313 4.470 -0.009 0.000 0.373 68 S C 0.443 175.055 174.600 0.020 0.000 0.968 68 S CA 0.602 58.783 58.200 -0.032 0.000 1.215 68 S CB -1.199 61.983 63.200 -0.030 0.000 0.912 68 S HN 0.449 nan 8.310 nan 0.000 0.495 69 R N 0.686 121.229 120.500 0.073 0.000 2.700 69 R HA 0.518 4.853 4.340 -0.009 0.000 0.253 69 R C 0.429 176.825 176.300 0.160 0.000 1.091 69 R CA -0.841 55.310 56.100 0.084 0.000 1.104 69 R CB 0.697 31.026 30.300 0.048 0.000 1.202 69 R HN 0.232 nan 8.270 nan 0.000 0.532 70 K N 0.698 121.119 120.400 0.035 0.000 2.098 70 K HA 0.139 4.453 4.320 -0.009 0.000 0.257 70 K C -0.115 176.270 176.600 -0.359 0.000 0.999 70 K CA -0.587 55.690 56.287 -0.016 0.000 0.924 70 K CB 0.619 33.115 32.500 -0.008 0.000 1.028 70 K HN 0.449 nan 8.250 nan 0.000 0.466 71 H N -0.508 118.237 119.070 -0.543 0.000 2.815 71 H HA 0.292 4.842 4.556 -0.011 0.000 0.350 71 H C -0.067 175.099 175.328 -0.269 0.000 1.080 71 H CA 0.953 56.605 56.048 -0.660 0.000 1.433 71 H CB 0.683 30.318 29.762 -0.211 0.000 1.432 71 H HN 0.687 nan 8.280 nan 0.000 0.592 72 G N 1.747 110.046 108.800 -0.834 0.000 2.721 72 G HA2 0.478 4.433 3.960 -0.009 0.000 0.296 72 G HA3 0.478 4.433 3.960 -0.009 0.000 0.296 72 G C -0.401 174.210 174.900 -0.482 0.000 1.383 72 G CA -0.539 44.271 45.100 -0.484 0.000 0.788 72 G HN 0.888 nan 8.290 nan 0.000 0.500 73 G N -0.636 108.032 108.800 -0.220 0.000 2.572 73 G HA2 0.512 4.467 3.960 -0.009 0.000 0.261 73 G HA3 0.512 4.467 3.960 -0.009 0.000 0.261 73 G C -0.775 174.069 174.900 -0.094 0.000 1.197 73 G CA -0.704 44.325 45.100 -0.119 0.000 0.870 73 G HN 0.364 nan 8.290 nan 0.000 0.548 74 P HA -0.062 nan 4.420 nan 0.000 0.220 74 P C 1.053 178.347 177.300 -0.010 0.000 1.148 74 P CA 1.048 64.142 63.100 -0.011 0.000 0.803 74 P CB 0.326 32.044 31.700 0.031 0.000 0.782 75 K N -0.431 119.962 120.400 -0.013 0.000 2.374 75 K HA 0.129 4.443 4.320 -0.009 0.000 0.196 75 K C 0.217 176.805 176.600 -0.020 0.000 1.023 75 K CA 0.065 56.346 56.287 -0.009 0.000 1.103 75 K CB -0.159 32.340 32.500 -0.001 0.000 0.848 75 K HN 0.224 nan 8.250 nan 0.000 0.528 76 D N 1.496 121.873 120.400 -0.039 0.000 2.341 76 D HA 0.035 4.669 4.640 -0.009 0.000 0.245 76 D C 1.122 177.397 176.300 -0.043 0.000 1.106 76 D CA 0.075 54.047 54.000 -0.046 0.000 0.905 76 D CB 1.154 41.910 40.800 -0.073 0.000 1.202 76 D HN 0.041 nan 8.370 nan 0.000 0.426 77 E N 0.615 120.795 120.200 -0.034 0.000 2.072 77 E HA -0.173 4.171 4.350 -0.009 0.000 0.191 77 E C 0.285 176.863 176.600 -0.037 0.000 0.985 77 E CA 0.797 57.181 56.400 -0.027 0.000 0.801 77 E CB 0.196 29.885 29.700 -0.019 0.000 0.750 77 E HN 0.325 nan 8.360 nan 0.000 0.452 78 E N 1.099 121.269 120.200 -0.050 0.000 2.089 78 E HA 0.107 4.451 4.350 -0.009 0.000 0.284 78 E C -0.731 175.800 176.600 -0.116 0.000 1.023 78 E CA -0.251 56.110 56.400 -0.065 0.000 0.819 78 E CB 0.235 29.901 29.700 -0.056 0.000 1.076 78 E HN 0.103 nan 8.360 nan 0.000 0.396 79 R N 2.100 122.527 120.500 -0.122 0.000 2.712 79 R HA 0.403 4.737 4.340 -0.009 0.000 0.272 79 R C -0.929 175.304 176.300 -0.111 0.000 1.032 79 R CA -0.958 55.022 56.100 -0.200 0.000 0.874 79 R CB 0.554 30.760 30.300 -0.156 0.000 1.256 79 R HN 0.434 nan 8.270 nan 0.000 0.468 80 H N -0.089 118.966 119.070 -0.024 0.000 2.690 80 H HA 0.092 4.642 4.556 -0.010 0.000 0.365 80 H C 1.111 176.408 175.328 -0.052 0.000 1.142 80 H CA -0.569 55.469 56.048 -0.017 0.000 1.417 80 H CB 1.477 31.304 29.762 0.108 0.000 1.446 80 H HN 0.282 nan 8.280 nan 0.000 0.599 81 V N 2.298 122.216 119.914 0.007 0.000 2.392 81 V HA -0.222 3.892 4.120 -0.009 0.000 0.249 81 V C 2.272 178.418 176.094 0.086 0.000 1.059 81 V CA 2.346 64.632 62.300 -0.024 0.000 1.051 81 V CB -0.704 30.993 31.823 -0.211 0.000 0.658 81 V HN 1.072 nan 8.190 nan 0.000 0.455 82 G N -0.615 108.265 108.800 0.133 0.000 2.956 82 G HA2 -0.058 3.897 3.960 -0.009 0.000 0.207 82 G HA3 -0.058 3.897 3.960 -0.009 0.000 0.207 82 G C 0.069 174.972 174.900 0.005 0.000 1.162 82 G CA -0.093 45.075 45.100 0.114 0.000 0.796 82 G HN 0.452 nan 8.290 nan 0.000 0.527 83 D N 0.786 121.211 120.400 0.041 0.000 2.422 83 D HA 0.241 4.876 4.640 -0.009 0.000 0.227 83 D C 0.926 177.232 176.300 0.010 0.000 1.190 83 D CA -0.043 53.954 54.000 -0.005 0.000 0.905 83 D CB 1.247 41.992 40.800 -0.092 0.000 1.034 83 D HN 0.112 nan 8.370 nan 0.000 0.507 84 L N 1.364 122.609 121.223 0.036 0.000 2.910 84 L HA 0.271 4.606 4.340 -0.009 0.000 0.252 84 L C 1.472 178.456 176.870 0.189 0.000 1.195 84 L CA -0.361 54.553 54.840 0.124 0.000 1.003 84 L CB -0.135 42.015 42.059 0.152 0.000 1.328 84 L HN 0.524 nan 8.230 nan 0.000 0.540 85 G N 1.127 110.006 108.800 0.132 0.000 2.527 85 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.268 85 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.268 85 G C -0.215 174.790 174.900 0.176 0.000 1.175 85 G CA -0.370 44.807 45.100 0.128 0.000 0.962 85 G HN 0.319 nan 8.290 nan 0.000 0.560 86 N N 0.027 118.804 118.700 0.128 0.000 2.319 86 N HA 0.619 5.353 4.740 -0.009 0.000 0.305 86 N C 0.060 175.596 175.510 0.043 0.000 1.103 86 N CA 0.246 53.362 53.050 0.110 0.000 0.815 86 N CB 2.224 40.753 38.487 0.069 0.000 1.288 86 N HN 1.247 nan 8.380 nan 0.000 0.493 87 V N -1.397 118.522 119.914 0.010 0.000 2.881 87 V HA 0.717 4.832 4.120 -0.009 0.000 0.316 87 V C 0.024 176.125 176.094 0.011 0.000 1.070 87 V CA -0.427 61.822 62.300 -0.086 0.000 0.976 87 V CB 1.669 33.318 31.823 -0.291 0.000 1.038 87 V HN 0.545 nan 8.190 nan 0.000 0.446 88 T N 3.131 117.681 114.554 -0.006 0.000 2.791 88 T HA 0.750 5.094 4.350 -0.009 0.000 0.288 88 T C 0.033 174.756 174.700 0.037 0.000 0.999 88 T CA 0.119 62.239 62.100 0.034 0.000 0.952 88 T CB 1.129 70.003 68.868 0.009 0.000 0.938 88 T HN 1.320 nan 8.240 nan 0.000 0.444 89 A N 3.650 126.529 122.820 0.099 0.000 2.331 89 A HA 0.610 4.924 4.320 -0.009 0.000 0.283 89 A C 0.492 178.103 177.584 0.045 0.000 1.142 89 A CA -0.802 51.272 52.037 0.061 0.000 0.812 89 A CB 0.284 19.335 19.000 0.085 0.000 1.074 89 A HN 0.859 nan 8.150 nan 0.000 0.497 90 D N 1.627 122.038 120.400 0.019 0.000 2.425 90 D HA 0.118 4.752 4.640 -0.009 0.000 0.274 90 D C 0.789 177.100 176.300 0.018 0.000 1.242 90 D CA -0.215 53.793 54.000 0.014 0.000 1.060 90 D CB 0.292 41.094 40.800 0.004 0.000 1.112 90 D HN 0.405 nan 8.370 nan 0.000 0.561 91 K N -1.080 119.328 120.400 0.012 0.000 2.147 91 K HA -0.118 4.197 4.320 -0.009 0.000 0.205 91 K C 0.718 177.325 176.600 0.011 0.000 1.049 91 K CA 1.580 57.875 56.287 0.013 0.000 0.936 91 K CB -0.126 32.379 32.500 0.009 0.000 0.722 91 K HN 0.534 nan 8.250 nan 0.000 0.446 92 D N -1.354 119.050 120.400 0.007 0.000 2.358 92 D HA 0.074 4.709 4.640 -0.009 0.000 0.224 92 D C 0.714 177.014 176.300 -0.000 0.000 1.123 92 D CA 0.357 54.359 54.000 0.004 0.000 0.833 92 D CB 0.355 41.156 40.800 0.001 0.000 0.946 92 D HN 0.224 nan 8.370 nan 0.000 0.505 93 G N -0.593 108.208 108.800 0.002 0.000 2.132 93 G HA2 -0.210 3.745 3.960 -0.009 0.000 0.234 93 G HA3 -0.210 3.745 3.960 -0.009 0.000 0.234 93 G C -0.118 174.766 174.900 -0.027 0.000 0.989 93 G CA 0.116 45.211 45.100 -0.007 0.000 0.676 93 G HN 0.372 nan 8.290 nan 0.000 0.522 94 V N 0.578 120.480 119.914 -0.020 0.000 2.398 94 V HA 0.800 4.915 4.120 -0.009 0.000 0.286 94 V C 0.558 176.632 176.094 -0.033 0.000 1.026 94 V CA -0.210 62.072 62.300 -0.030 0.000 0.868 94 V CB 1.579 33.390 31.823 -0.020 0.000 0.982 94 V HN 1.171 nan 8.190 nan 0.000 0.443 95 A N 3.625 126.412 122.820 -0.056 0.000 2.287 95 A HA 0.690 5.004 4.320 -0.009 0.000 0.317 95 A C -0.625 176.908 177.584 -0.085 0.000 1.220 95 A CA -0.639 51.357 52.037 -0.067 0.000 0.835 95 A CB 0.498 19.444 19.000 -0.091 0.000 1.180 95 A HN 0.741 nan 8.150 nan 0.000 0.500 96 D N 1.815 122.174 120.400 -0.069 0.000 2.249 96 D HA 0.406 5.040 4.640 -0.009 0.000 0.246 96 D C -0.269 175.970 176.300 -0.101 0.000 1.114 96 D CA 0.127 54.090 54.000 -0.062 0.000 0.854 96 D CB 1.786 42.569 40.800 -0.028 0.000 1.132 96 D HN 0.179 nan 8.370 nan 0.000 0.461 97 V N 1.732 121.575 119.914 -0.119 0.000 2.439 97 V HA 0.449 4.563 4.120 -0.009 0.000 0.282 97 V C 0.335 176.414 176.094 -0.026 0.000 1.039 97 V CA -0.282 61.915 62.300 -0.171 0.000 0.913 97 V CB 1.522 33.166 31.823 -0.298 0.000 0.983 97 V HN 0.516 nan 8.190 nan 0.000 0.460 98 S N 5.873 121.561 115.700 -0.020 0.000 2.673 98 S HA 0.670 5.134 4.470 -0.009 0.000 0.256 98 S C -1.075 173.546 174.600 0.036 0.000 1.141 98 S CA -0.388 57.836 58.200 0.039 0.000 1.109 98 S CB 0.190 63.401 63.200 0.017 0.000 1.101 98 S HN 0.560 nan 8.310 nan 0.000 0.471 99 I N 3.045 123.657 120.570 0.071 0.000 2.647 99 I HA 0.503 4.668 4.170 -0.009 0.000 0.295 99 I C -0.396 175.779 176.117 0.096 0.000 1.078 99 I CA -0.605 60.743 61.300 0.080 0.000 1.048 99 I CB 2.299 40.367 38.000 0.114 0.000 1.239 99 I HN 0.526 nan 8.210 nan 0.000 0.421 100 E N 4.289 124.537 120.200 0.081 0.000 2.199 100 E HA 0.426 4.771 4.350 -0.009 0.000 0.265 100 E C -1.832 174.818 176.600 0.083 0.000 0.882 100 E CA -0.541 55.910 56.400 0.084 0.000 0.759 100 E CB 2.037 31.773 29.700 0.060 0.000 1.148 100 E HN 0.565 nan 8.360 nan 0.000 0.412 101 D N 1.396 121.855 120.400 0.098 0.000 2.738 101 D HA 0.204 4.838 4.640 -0.009 0.000 0.237 101 D C 0.066 176.417 176.300 0.085 0.000 1.123 101 D CA -0.446 53.609 54.000 0.092 0.000 0.856 101 D CB 1.690 42.558 40.800 0.114 0.000 1.552 101 D HN 0.300 nan 8.370 nan 0.000 0.480 102 S N 0.931 116.671 115.700 0.066 0.000 2.524 102 S HA 0.080 4.545 4.470 -0.009 0.000 0.215 102 S C 1.201 175.837 174.600 0.059 0.000 0.986 102 S CA -0.092 58.142 58.200 0.058 0.000 0.911 102 S CB 0.399 63.625 63.200 0.042 0.000 0.805 102 S HN 0.302 nan 8.310 nan 0.000 0.501 103 V N 2.400 122.353 119.914 0.065 0.000 2.788 103 V HA 0.319 4.434 4.120 -0.009 0.000 0.241 103 V C 1.225 177.372 176.094 0.087 0.000 1.083 103 V CA 0.243 62.581 62.300 0.062 0.000 1.103 103 V CB -0.346 31.503 31.823 0.043 0.000 0.800 103 V HN 0.657 nan 8.190 nan 0.000 0.476 104 I N -0.791 119.844 120.570 0.108 0.000 2.938 104 I HA 0.471 4.635 4.170 -0.009 0.000 0.285 104 I C 0.079 176.269 176.117 0.122 0.000 1.182 104 I CA 0.609 61.990 61.300 0.136 0.000 1.388 104 I CB 0.824 38.916 38.000 0.154 0.000 1.390 104 I HN 0.136 nan 8.210 nan 0.000 0.600 105 S N 3.454 119.225 115.700 0.118 0.000 2.556 105 S HA 0.533 4.997 4.470 -0.009 0.000 0.271 105 S C 0.061 174.691 174.600 0.049 0.000 1.135 105 S CA -0.905 57.348 58.200 0.088 0.000 0.858 105 S CB 1.665 64.915 63.200 0.083 0.000 1.114 105 S HN 0.717 nan 8.310 nan 0.000 0.468 106 L N 1.901 123.141 121.223 0.028 0.000 2.607 106 L HA 0.370 4.704 4.340 -0.009 0.000 0.228 106 L C 0.405 177.269 176.870 -0.011 0.000 1.123 106 L CA 0.118 54.946 54.840 -0.019 0.000 0.890 106 L CB 0.306 42.356 42.059 -0.015 0.000 1.103 106 L HN 0.355 nan 8.230 nan 0.000 0.468 107 S N -0.943 114.764 115.700 0.011 0.000 2.599 107 S HA 0.823 5.287 4.470 -0.009 0.000 0.287 107 S C 0.129 174.734 174.600 0.008 0.000 1.105 107 S CA -0.005 58.198 58.200 0.006 0.000 0.899 107 S CB 2.276 65.481 63.200 0.009 0.000 1.100 107 S HN 0.419 nan 8.310 nan 0.000 0.482 108 G N 1.725 110.521 108.800 -0.007 0.000 2.698 108 G HA2 -0.167 3.787 3.960 -0.009 0.000 0.225 108 G HA3 -0.167 3.787 3.960 -0.009 0.000 0.225 108 G C -0.081 174.797 174.900 -0.036 0.000 1.345 108 G CA 0.075 45.158 45.100 -0.027 0.000 0.871 108 G HN 0.629 nan 8.290 nan 0.000 0.540 109 D N -0.172 120.160 120.400 -0.115 0.000 2.182 109 D HA -0.069 4.565 4.640 -0.009 0.000 0.201 109 D C 1.480 177.775 176.300 -0.009 0.000 0.986 109 D CA 1.837 55.744 54.000 -0.155 0.000 0.847 109 D CB -0.091 40.480 40.800 -0.381 0.000 0.942 109 D HN 0.643 nan 8.370 nan 0.000 0.467 110 H N -0.526 118.610 119.070 0.109 0.000 2.472 110 H HA 0.498 5.048 4.556 -0.010 0.000 0.287 110 H C 0.177 175.652 175.328 0.245 0.000 1.112 110 H CA -0.779 55.409 56.048 0.234 0.000 1.021 110 H CB 0.571 30.439 29.762 0.176 0.000 1.635 110 H HN -0.017 nan 8.280 nan 0.000 0.559 111 A N 1.531 124.461 122.820 0.183 0.000 2.531 111 A HA 0.035 4.349 4.320 -0.009 0.000 0.236 111 A C 1.515 179.074 177.584 -0.042 0.000 1.062 111 A CA -0.160 51.914 52.037 0.062 0.000 0.760 111 A CB -0.251 18.745 19.000 -0.006 0.000 0.995 111 A HN 0.735 nan 8.150 nan 0.000 0.501 112 I N 0.787 121.304 120.570 -0.090 0.000 3.251 112 I HA 0.095 4.260 4.170 -0.009 0.000 0.277 112 I C -0.029 175.891 176.117 -0.329 0.000 1.268 112 I CA -0.238 60.903 61.300 -0.265 0.000 1.449 112 I CB -0.332 37.550 38.000 -0.197 0.000 1.083 112 I HN 0.310 nan 8.210 nan 0.000 0.464 113 I N 3.629 124.044 120.570 -0.258 0.000 2.752 113 I HA 0.066 4.231 4.170 -0.009 0.000 0.289 113 I C 1.569 177.555 176.117 -0.218 0.000 1.197 113 I CA 1.395 62.550 61.300 -0.241 0.000 1.432 113 I CB -0.388 37.514 38.000 -0.164 0.000 1.359 113 I HN 0.614 nan 8.210 nan 0.000 0.571 114 G N 6.051 114.728 108.800 -0.205 0.000 2.241 114 G HA2 -0.208 3.746 3.960 -0.009 0.000 0.244 114 G HA3 -0.208 3.746 3.960 -0.009 0.000 0.244 114 G C 0.704 175.483 174.900 -0.202 0.000 0.998 114 G CA -0.379 44.617 45.100 -0.173 0.000 0.621 114 G HN 0.490 nan 8.290 nan 0.000 0.519 115 R N 0.449 120.783 120.500 -0.278 0.000 2.574 115 R HA 0.631 4.966 4.340 -0.009 0.000 0.266 115 R C -0.231 175.943 176.300 -0.210 0.000 1.157 115 R CA 0.118 56.040 56.100 -0.297 0.000 1.187 115 R CB -0.324 29.691 30.300 -0.475 0.000 1.179 115 R HN 0.176 nan 8.270 nan 0.000 0.600 116 T N 1.677 116.131 114.554 -0.166 0.000 2.770 116 T HA 0.282 4.627 4.350 -0.009 0.000 0.283 116 T C -0.292 174.346 174.700 -0.104 0.000 0.988 116 T CA -0.599 61.436 62.100 -0.109 0.000 0.957 116 T CB 0.979 69.805 68.868 -0.070 0.000 0.930 116 T HN 0.162 nan 8.240 nan 0.000 0.443 117 L N 5.205 126.373 121.223 -0.091 0.000 2.349 117 L HA 0.612 4.947 4.340 -0.009 0.000 0.275 117 L C -0.789 176.034 176.870 -0.078 0.000 1.115 117 L CA 0.104 54.879 54.840 -0.108 0.000 0.820 117 L CB 0.728 42.766 42.059 -0.035 0.000 1.135 117 L HN 0.430 nan 8.230 nan 0.000 0.445 118 V N 5.477 125.319 119.914 -0.119 0.000 2.686 118 V HA 0.473 4.588 4.120 -0.009 0.000 0.306 118 V C -0.771 175.351 176.094 0.048 0.000 1.065 118 V CA -0.770 61.517 62.300 -0.021 0.000 0.894 118 V CB 1.982 33.805 31.823 -0.001 0.000 1.004 118 V HN 0.545 nan 8.190 nan 0.000 0.424 119 V N 4.373 124.369 119.914 0.137 0.000 2.459 119 V HA 0.742 4.857 4.120 -0.009 0.000 0.295 119 V C 0.082 176.268 176.094 0.153 0.000 1.029 119 V CA 0.236 62.667 62.300 0.219 0.000 0.874 119 V CB 2.232 34.189 31.823 0.224 0.000 0.985 119 V HN 0.988 nan 8.190 nan 0.000 0.438 120 S N 3.705 119.522 115.700 0.195 0.000 2.704 120 S HA 0.382 4.846 4.470 -0.009 0.000 0.305 120 S C 0.857 175.614 174.600 0.262 0.000 1.107 120 S CA -0.339 57.968 58.200 0.178 0.000 0.993 120 S CB 1.771 65.065 63.200 0.156 0.000 1.110 120 S HN 0.935 nan 8.310 nan 0.000 0.534 121 E N 0.404 120.720 120.200 0.194 0.000 2.107 121 E HA -0.045 4.299 4.350 -0.009 0.000 0.191 121 E C -0.151 176.534 176.600 0.141 0.000 0.982 121 E CA 1.056 57.579 56.400 0.206 0.000 0.809 121 E CB 0.171 29.936 29.700 0.108 0.000 0.756 121 E HN 0.381 nan 8.360 nan 0.000 0.459 122 K N -0.724 119.707 120.400 0.053 0.000 2.378 122 K HA 0.558 4.872 4.320 -0.009 0.000 0.244 122 K C -0.973 175.594 176.600 -0.054 0.000 1.039 122 K CA -0.671 55.580 56.287 -0.059 0.000 0.863 122 K CB 1.541 34.032 32.500 -0.016 0.000 1.326 122 K HN -0.002 nan 8.250 nan 0.000 0.460 123 A N 1.363 124.139 122.820 -0.074 0.000 2.511 123 A HA -0.006 4.309 4.320 -0.009 0.000 0.242 123 A C -0.211 177.398 177.584 0.041 0.000 1.069 123 A CA 0.142 52.169 52.037 -0.018 0.000 0.763 123 A CB -0.114 18.872 19.000 -0.024 0.000 1.001 123 A HN 0.652 nan 8.150 nan 0.000 0.498 124 D N 1.698 122.151 120.400 0.088 0.000 2.383 124 D HA 0.073 4.707 4.640 -0.009 0.000 0.252 124 D C 0.492 176.865 176.300 0.122 0.000 1.166 124 D CA -0.019 54.064 54.000 0.139 0.000 0.879 124 D CB 0.878 41.804 40.800 0.209 0.000 1.164 124 D HN 0.551 nan 8.370 nan 0.000 0.462 125 D N 3.898 124.368 120.400 0.117 0.000 2.349 125 D HA -0.071 4.564 4.640 -0.009 0.000 0.224 125 D C 1.224 177.591 176.300 0.111 0.000 1.029 125 D CA -0.083 53.971 54.000 0.090 0.000 0.879 125 D CB -0.508 40.328 40.800 0.060 0.000 0.906 125 D HN 0.572 nan 8.370 nan 0.000 0.528 126 L N -1.456 119.875 121.223 0.180 0.000 4.291 126 L HA -0.228 4.107 4.340 -0.009 0.000 0.413 126 L C 1.316 178.230 176.870 0.073 0.000 1.162 126 L CA 0.190 55.088 54.840 0.097 0.000 0.961 126 L CB -2.142 39.936 42.059 0.032 0.000 2.095 126 L HN 0.430 nan 8.230 nan 0.000 0.838 127 G N -0.396 108.535 108.800 0.219 0.000 2.148 127 G HA2 -0.313 3.641 3.960 -0.009 0.000 0.254 127 G HA3 -0.313 3.641 3.960 -0.009 0.000 0.254 127 G C 0.653 175.594 174.900 0.070 0.000 0.981 127 G CA 0.657 45.858 45.100 0.168 0.000 0.670 127 G HN 0.529 nan 8.290 nan 0.000 0.528 128 K N 0.425 120.859 120.400 0.057 0.000 2.373 128 K HA 0.335 4.649 4.320 -0.009 0.000 0.202 128 K C 1.579 178.196 176.600 0.028 0.000 1.025 128 K CA 0.164 56.469 56.287 0.031 0.000 1.115 128 K CB 0.991 33.504 32.500 0.021 0.000 0.858 128 K HN 0.378 nan 8.250 nan 0.000 0.525 129 G N 0.178 108.999 108.800 0.035 0.000 2.653 129 G HA2 0.226 4.181 3.960 -0.009 0.000 0.265 129 G HA3 0.226 4.181 3.960 -0.009 0.000 0.265 129 G C 0.569 175.479 174.900 0.017 0.000 1.237 129 G CA -0.400 44.715 45.100 0.024 0.000 0.946 129 G HN 0.204 nan 8.290 nan 0.000 0.522 130 G N -0.484 108.323 108.800 0.012 0.000 3.523 130 G HA2 0.340 4.295 3.960 -0.009 0.000 0.270 130 G HA3 0.340 4.295 3.960 -0.009 0.000 0.270 130 G C 0.256 175.160 174.900 0.006 0.000 1.134 130 G CA -0.074 45.031 45.100 0.008 0.000 0.825 130 G HN 0.798 nan 8.290 nan 0.000 0.534 131 N N -1.875 116.828 118.700 0.006 0.000 2.774 131 N HA 0.172 4.906 4.740 -0.009 0.000 0.264 131 N C 0.498 176.010 175.510 0.004 0.000 1.415 131 N CA -0.985 52.067 53.050 0.003 0.000 0.815 131 N CB 1.135 39.621 38.487 -0.001 0.000 1.514 131 N HN -0.069 nan 8.380 nan 0.000 0.523 132 E N -0.458 119.743 120.200 0.001 0.000 2.110 132 E HA -0.232 4.113 4.350 -0.009 0.000 0.193 132 E C 0.706 177.305 176.600 -0.003 0.000 0.988 132 E CA 1.139 57.541 56.400 0.003 0.000 0.804 132 E CB 0.114 29.815 29.700 0.001 0.000 0.745 132 E HN 0.614 nan 8.360 nan 0.000 0.458 133 E N 0.333 120.525 120.200 -0.014 0.000 2.160 133 E HA -0.178 4.166 4.350 -0.009 0.000 0.195 133 E C 1.894 178.469 176.600 -0.042 0.000 0.991 133 E CA 1.206 57.587 56.400 -0.032 0.000 0.810 133 E CB -0.428 29.252 29.700 -0.033 0.000 0.742 133 E HN 0.149 nan 8.360 nan 0.000 0.466 134 S N -0.925 114.766 115.700 -0.015 0.000 2.374 134 S HA -0.198 4.267 4.470 -0.009 0.000 0.227 134 S C 1.980 176.602 174.600 0.037 0.000 1.037 134 S CA 2.181 60.384 58.200 0.005 0.000 1.024 134 S CB -0.718 62.501 63.200 0.032 0.000 0.861 134 S HN 0.586 nan 8.310 nan 0.000 0.456 135 T N -1.797 112.782 114.554 0.043 0.000 3.160 135 T HA 0.200 4.545 4.350 -0.009 0.000 0.257 135 T C 1.306 176.068 174.700 0.102 0.000 1.147 135 T CA 0.520 62.667 62.100 0.078 0.000 1.064 135 T CB -0.103 68.793 68.868 0.047 0.000 0.949 135 T HN 0.479 nan 8.240 nan 0.000 0.526 136 K N 0.630 121.045 120.400 0.025 0.000 2.325 136 K HA 0.139 4.453 4.320 -0.009 0.000 0.203 136 K C 2.179 178.665 176.600 -0.191 0.000 1.128 136 K CA 1.050 57.348 56.287 0.018 0.000 0.931 136 K CB 0.462 32.934 32.500 -0.047 0.000 1.125 136 K HN 0.445 nan 8.250 nan 0.000 0.487 137 T N -3.625 110.699 114.554 -0.384 0.000 3.016 137 T HA 0.237 4.581 4.350 -0.009 0.000 0.271 137 T C 1.314 175.674 174.700 -0.566 0.000 0.968 137 T CA 0.431 62.174 62.100 -0.595 0.000 0.891 137 T CB 1.051 69.719 68.868 -0.333 0.000 1.149 137 T HN 0.299 nan 8.240 nan 0.000 0.524 138 G N 2.621 111.109 108.800 -0.520 0.000 2.162 138 G HA2 -0.329 3.625 3.960 -0.009 0.000 0.260 138 G HA3 -0.329 3.625 3.960 -0.009 0.000 0.260 138 G C 0.322 175.202 174.900 -0.034 0.000 0.976 138 G CA 0.090 45.090 45.100 -0.168 0.000 0.655 138 G HN 0.698 nan 8.290 nan 0.000 0.533 139 N N -1.960 116.704 118.700 -0.061 0.000 2.725 139 N HA -0.219 4.516 4.740 -0.009 0.000 0.251 139 N C 1.112 176.627 175.510 0.009 0.000 1.031 139 N CA 1.484 54.522 53.050 -0.020 0.000 0.720 139 N CB -1.370 37.112 38.487 -0.008 0.000 0.930 139 N HN 1.616 nan 8.380 nan 0.000 0.543 140 A N -0.447 122.388 122.820 0.025 0.000 2.307 140 A HA 0.524 4.839 4.320 -0.009 0.000 0.218 140 A C 1.539 179.155 177.584 0.053 0.000 1.228 140 A CA 1.187 53.257 52.037 0.054 0.000 0.857 140 A CB -0.115 18.945 19.000 0.100 0.000 0.897 140 A HN 1.208 nan 8.150 nan 0.000 0.495 141 G N -0.469 108.352 108.800 0.035 0.000 2.553 141 G HA2 -0.171 3.784 3.960 -0.009 0.000 0.242 141 G HA3 -0.171 3.784 3.960 -0.009 0.000 0.242 141 G C 0.186 175.113 174.900 0.045 0.000 1.277 141 G CA -0.210 44.911 45.100 0.035 0.000 0.910 141 G HN 0.851 nan 8.290 nan 0.000 0.576 142 S N 0.491 116.219 115.700 0.048 0.000 2.585 142 S HA 0.452 4.917 4.470 -0.009 0.000 0.273 142 S C 0.854 175.492 174.600 0.063 0.000 1.339 142 S CA -0.226 58.002 58.200 0.046 0.000 1.028 142 S CB 0.657 63.881 63.200 0.041 0.000 0.906 142 S HN 0.644 nan 8.310 nan 0.000 0.528 143 R N 1.719 122.252 120.500 0.054 0.000 2.267 143 R HA 0.239 4.574 4.340 -0.009 0.000 0.319 143 R C 0.582 176.912 176.300 0.050 0.000 1.067 143 R CA -0.201 55.935 56.100 0.059 0.000 0.936 143 R CB 0.235 30.565 30.300 0.049 0.000 1.006 143 R HN 0.593 nan 8.270 nan 0.000 0.452 144 L N 1.505 122.762 121.223 0.057 0.000 2.253 144 L HA 0.264 4.598 4.340 -0.009 0.000 0.205 144 L C 0.720 177.605 176.870 0.026 0.000 1.078 144 L CA 0.378 55.241 54.840 0.038 0.000 0.805 144 L CB 0.170 42.248 42.059 0.031 0.000 0.963 144 L HN 0.643 nan 8.230 nan 0.000 0.459 145 A N -0.719 122.121 122.820 0.033 0.000 2.589 145 A HA 0.610 4.925 4.320 -0.009 0.000 0.296 145 A C -1.073 176.532 177.584 0.035 0.000 1.062 145 A CA -0.653 51.401 52.037 0.027 0.000 0.686 145 A CB 1.197 20.210 19.000 0.022 0.000 1.282 145 A HN 0.246 nan 8.150 nan 0.000 0.404 146 C N -0.649 118.665 119.300 0.023 0.000 3.318 146 C HA 1.076 5.531 4.460 -0.009 0.000 0.322 146 C C 0.114 175.108 174.990 0.007 0.000 1.398 146 C CA -0.133 58.894 59.018 0.015 0.000 1.339 146 C CB 1.230 28.973 27.740 0.005 0.000 1.668 146 C HN 2.513 nan 8.230 nan 0.000 0.462 147 G N -0.081 108.716 108.800 -0.004 0.000 2.616 147 G HA2 0.616 4.571 3.960 -0.009 0.000 0.294 147 G HA3 0.616 4.571 3.960 -0.009 0.000 0.294 147 G C -1.235 173.645 174.900 -0.033 0.000 1.489 147 G CA -0.224 44.869 45.100 -0.012 0.000 0.836 147 G HN 1.628 nan 8.290 nan 0.000 0.527 148 V N 0.686 120.572 119.914 -0.046 0.000 2.740 148 V HA 0.252 4.367 4.120 -0.009 0.000 0.303 148 V C 0.804 176.844 176.094 -0.090 0.000 1.054 148 V CA -0.211 62.042 62.300 -0.077 0.000 1.106 148 V CB 0.934 32.712 31.823 -0.075 0.000 0.957 148 V HN 0.548 nan 8.190 nan 0.000 0.486 149 I N 4.095 124.572 120.570 -0.156 0.000 2.294 149 I HA 0.398 4.562 4.170 -0.009 0.000 0.295 149 I C 1.030 177.026 176.117 -0.201 0.000 1.098 149 I CA 0.542 61.701 61.300 -0.234 0.000 1.277 149 I CB 0.289 38.019 38.000 -0.451 0.000 1.434 149 I HN 0.819 nan 8.210 nan 0.000 0.498 150 G N 6.895 115.618 108.800 -0.129 0.000 2.389 150 G HA2 0.523 4.478 3.960 -0.009 0.000 0.328 150 G HA3 0.523 4.478 3.960 -0.009 0.000 0.328 150 G C -0.101 174.748 174.900 -0.084 0.000 1.133 150 G CA -0.658 44.384 45.100 -0.096 0.000 0.891 150 G HN 0.295 nan 8.290 nan 0.000 0.485 151 I N 1.427 121.954 120.570 -0.071 0.000 2.710 151 I HA 0.109 4.274 4.170 -0.009 0.000 0.286 151 I C 1.327 177.429 176.117 -0.024 0.000 1.181 151 I CA -0.240 61.031 61.300 -0.047 0.000 1.430 151 I CB 0.829 38.806 38.000 -0.039 0.000 1.367 151 I HN 0.533 nan 8.210 nan 0.000 0.577 152 A N 7.784 130.599 122.820 -0.007 0.000 2.477 152 A HA 0.202 4.517 4.320 -0.009 0.000 0.246 152 A C 0.468 178.055 177.584 0.005 0.000 1.078 152 A CA -0.354 51.686 52.037 0.005 0.000 0.770 152 A CB 0.258 19.271 19.000 0.023 0.000 1.011 152 A HN 0.719 nan 8.150 nan 0.000 0.494 153 Q N 0.000 119.803 119.800 0.005 0.000 2.315 153 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 153 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 153 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481