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 2zkx_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLRNVTAD XDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH 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 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 T N 1.039 115.630 114.554 0.062 0.000 2.928 2 T HA 0.434 4.753 4.350 -0.052 0.000 0.305 2 T C 0.059 174.815 174.700 0.092 0.000 1.035 2 T CA 0.699 62.837 62.100 0.062 0.000 1.145 2 T CB -0.001 68.895 68.868 0.047 0.000 0.963 2 T HN 0.552 nan 8.240 nan 0.000 0.545 3 K N 2.283 122.736 120.400 0.087 0.000 2.435 3 K HA 0.804 5.093 4.320 -0.052 0.000 0.251 3 K C -1.054 175.592 176.600 0.076 0.000 0.954 3 K CA -1.180 55.179 56.287 0.119 0.000 0.820 3 K CB 2.404 34.983 32.500 0.132 0.000 1.292 3 K HN 0.688 nan 8.250 nan 0.000 0.436 4 A N 0.903 123.782 122.820 0.099 0.000 2.556 4 A HA 0.814 5.103 4.320 -0.052 0.000 0.294 4 A C -1.624 176.020 177.584 0.101 0.000 1.091 4 A CA -0.742 51.309 52.037 0.023 0.000 0.704 4 A CB 2.015 20.936 19.000 -0.131 0.000 1.300 4 A HN 0.421 nan 8.150 nan 0.000 0.406 5 V N -0.550 119.391 119.914 0.044 0.000 3.181 5 V HA 0.803 4.892 4.120 -0.052 0.000 0.308 5 V C -1.364 174.768 176.094 0.063 0.000 1.214 5 V CA -0.148 62.200 62.300 0.080 0.000 1.053 5 V CB 2.013 33.836 31.823 0.000 0.000 1.069 5 V HN 1.940 nan 8.190 nan 0.000 0.441 6 C N 3.446 122.798 119.300 0.088 0.000 2.811 6 C HA 0.744 5.173 4.460 -0.052 0.000 0.352 6 C C -1.225 173.781 174.990 0.027 0.000 1.098 6 C CA -0.303 58.754 59.018 0.064 0.000 1.295 6 C CB 0.698 28.543 27.740 0.174 0.000 1.758 6 C HN 0.833 nan 8.230 nan 0.000 0.488 7 V N 7.638 127.552 119.914 0.001 0.000 2.293 7 V HA 0.292 4.381 4.120 -0.052 0.000 0.275 7 V C 0.136 176.224 176.094 -0.010 0.000 1.021 7 V CA -0.424 61.870 62.300 -0.009 0.000 0.815 7 V CB 1.271 33.085 31.823 -0.015 0.000 1.025 7 V HN 0.758 nan 8.190 nan 0.000 0.448 8 L N 6.650 127.870 121.223 -0.005 0.000 2.449 8 L HA 0.104 4.413 4.340 -0.052 0.000 0.266 8 L C 1.084 177.941 176.870 -0.022 0.000 1.321 8 L CA 0.787 55.619 54.840 -0.013 0.000 1.194 8 L CB -1.294 40.763 42.059 -0.002 0.000 1.384 8 L HN 0.762 nan 8.230 nan 0.000 0.438 9 K N 1.095 121.481 120.400 -0.024 0.000 2.617 9 K HA 0.762 5.050 4.320 -0.052 0.000 0.298 9 K C 0.401 176.984 176.600 -0.027 0.000 0.984 9 K CA -0.205 56.068 56.287 -0.024 0.000 1.299 9 K CB 0.306 32.793 32.500 -0.021 0.000 1.608 9 K HN 0.263 nan 8.250 nan 0.000 0.730 10 G N 0.772 109.557 108.800 -0.024 0.000 2.705 10 G HA2 -0.127 3.802 3.960 -0.052 0.000 0.686 10 G HA3 -0.127 3.802 3.960 -0.052 0.000 0.686 10 G C -1.072 173.815 174.900 -0.022 0.000 1.285 10 G CA -0.305 44.780 45.100 -0.025 0.000 0.800 10 G HN 0.763 nan 8.290 nan 0.000 0.611 11 D N 0.419 120.807 120.400 -0.019 0.000 2.631 11 D HA 0.394 5.003 4.640 -0.052 0.000 0.225 11 D C 1.119 177.409 176.300 -0.017 0.000 1.189 11 D CA 2.326 56.316 54.000 -0.016 0.000 0.871 11 D CB 0.395 41.187 40.800 -0.013 0.000 1.224 11 D HN 2.108 nan 8.370 nan 0.000 0.510 12 G N 1.540 110.332 108.800 -0.014 0.000 2.619 12 G HA2 -0.074 3.854 3.960 -0.052 0.000 0.686 12 G HA3 -0.074 3.854 3.960 -0.052 0.000 0.686 12 G C -2.257 172.633 174.900 -0.016 0.000 1.256 12 G CA -0.386 44.706 45.100 -0.014 0.000 0.826 12 G HN 0.437 nan 8.290 nan 0.000 0.619 13 P HA 0.262 nan 4.420 nan 0.000 0.257 13 P C 0.198 177.485 177.300 -0.022 0.000 1.325 13 P CA 0.103 63.194 63.100 -0.015 0.000 0.850 13 P CB 0.390 32.084 31.700 -0.010 0.000 1.324 14 V N 2.726 122.623 119.914 -0.029 0.000 2.320 14 V HA 0.182 4.270 4.120 -0.052 0.000 0.265 14 V C 0.488 176.560 176.094 -0.036 0.000 1.048 14 V CA -0.177 62.099 62.300 -0.041 0.000 0.865 14 V CB 0.358 32.146 31.823 -0.057 0.000 1.043 14 V HN 0.258 nan 8.190 nan 0.000 0.474 15 Q N 3.771 123.552 119.800 -0.031 0.000 2.394 15 Q HA 0.918 5.227 4.340 -0.052 0.000 0.273 15 Q C -0.310 175.674 176.000 -0.027 0.000 1.089 15 Q CA -0.871 54.917 55.803 -0.026 0.000 0.812 15 Q CB 3.130 31.856 28.738 -0.021 0.000 1.353 15 Q HN 0.636 nan 8.270 nan 0.000 0.438 16 G N 1.005 109.791 108.800 -0.024 0.000 2.495 16 G HA2 0.549 4.478 3.960 -0.052 0.000 0.294 16 G HA3 0.549 4.478 3.960 -0.052 0.000 0.294 16 G C -1.711 173.173 174.900 -0.027 0.000 1.397 16 G CA -0.879 44.206 45.100 -0.026 0.000 0.790 16 G HN 0.580 nan 8.290 nan 0.000 0.486 17 I N 0.722 121.265 120.570 -0.045 0.000 2.499 17 I HA 0.431 4.570 4.170 -0.052 0.000 0.288 17 I C -1.004 175.039 176.117 -0.123 0.000 1.048 17 I CA -0.840 60.420 61.300 -0.067 0.000 1.062 17 I CB 2.084 40.040 38.000 -0.074 0.000 1.238 17 I HN 0.143 nan 8.210 nan 0.000 0.426 18 I N 5.469 125.967 120.570 -0.121 0.000 2.436 18 I HA 0.380 4.519 4.170 -0.052 0.000 0.289 18 I C -0.410 175.499 176.117 -0.346 0.000 1.010 18 I CA -0.674 60.477 61.300 -0.249 0.000 1.098 18 I CB 1.593 39.519 38.000 -0.123 0.000 1.266 18 I HN 0.527 nan 8.210 nan 0.000 0.434 19 N N 5.613 123.852 118.700 -0.770 0.000 2.456 19 N HA 0.572 5.281 4.740 -0.052 0.000 0.296 19 N C -1.253 173.779 175.510 -0.798 0.000 1.102 19 N CA -0.261 52.272 53.050 -0.861 0.000 0.924 19 N CB 2.143 39.584 38.487 -1.744 0.000 1.186 19 N HN 0.221 nan 8.380 nan 0.000 0.492 20 F N 0.321 120.100 119.950 -0.285 0.000 2.540 20 F HA 0.357 4.871 4.527 -0.022 0.000 0.317 20 F C 0.447 176.331 175.800 0.139 0.000 1.104 20 F CA -0.770 57.225 58.000 -0.008 0.000 0.913 20 F CB 1.911 40.909 39.000 -0.003 0.000 1.170 20 F HN 0.367 nan 8.300 nan 0.000 0.450 21 E N 2.450 122.922 120.200 0.455 0.000 2.308 21 E HA 0.417 4.736 4.350 -0.052 0.000 0.275 21 E C -1.771 174.978 176.600 0.248 0.000 0.890 21 E CA -0.695 55.925 56.400 0.366 0.000 0.754 21 E CB 2.055 32.029 29.700 0.457 0.000 1.207 21 E HN 0.700 nan 8.360 nan 0.000 0.426 22 Q N 4.385 124.291 119.800 0.175 0.000 2.295 22 Q HA 0.261 4.570 4.340 -0.052 0.000 0.259 22 Q C -0.411 175.643 176.000 0.090 0.000 0.966 22 Q CA -0.486 55.393 55.803 0.126 0.000 0.763 22 Q CB 1.291 30.101 28.738 0.120 0.000 1.283 22 Q HN 0.598 nan 8.270 nan 0.000 0.445 23 K N 1.450 121.892 120.400 0.070 0.000 1.975 23 K HA 0.002 4.291 4.320 -0.052 0.000 0.217 23 K C -0.003 176.622 176.600 0.042 0.000 1.037 23 K CA 0.926 57.243 56.287 0.050 0.000 0.971 23 K CB 0.128 32.649 32.500 0.035 0.000 0.749 23 K HN 0.525 nan 8.250 nan 0.000 0.444 24 E N 1.607 121.829 120.200 0.036 0.000 2.249 24 E HA 0.076 4.395 4.350 -0.052 0.000 0.280 24 E C -0.570 176.049 176.600 0.031 0.000 1.016 24 E CA -0.186 56.232 56.400 0.029 0.000 0.830 24 E CB 1.706 31.419 29.700 0.022 0.000 1.081 24 E HN 0.116 nan 8.360 nan 0.000 0.395 25 S N 2.502 118.217 115.700 0.025 0.000 2.599 25 S HA -0.170 4.269 4.470 -0.052 0.000 0.303 25 S C 0.654 175.266 174.600 0.019 0.000 1.267 25 S CA 0.976 59.189 58.200 0.022 0.000 1.055 25 S CB -0.385 62.823 63.200 0.013 0.000 0.790 25 S HN 0.737 nan 8.310 nan 0.000 0.500 26 N N 1.044 119.756 118.700 0.020 0.000 2.857 26 N HA -0.187 4.522 4.740 -0.052 0.000 0.242 26 N C 0.545 176.071 175.510 0.026 0.000 0.983 26 N CA 0.592 53.649 53.050 0.012 0.000 0.934 26 N CB -1.590 36.889 38.487 -0.013 0.000 1.115 26 N HN 0.749 nan 8.380 nan 0.000 0.593 27 G N 0.847 109.668 108.800 0.036 0.000 2.508 27 G HA2 0.485 4.414 3.960 -0.052 0.000 0.278 27 G HA3 0.485 4.414 3.960 -0.052 0.000 0.278 27 G C -2.400 172.537 174.900 0.061 0.000 1.389 27 G CA -0.539 44.586 45.100 0.042 0.000 1.050 27 G HN -0.083 nan 8.290 nan 0.000 0.522 28 P HA 0.339 nan 4.420 nan 0.000 0.272 28 P C -0.728 176.635 177.300 0.106 0.000 1.240 28 P CA -0.365 62.784 63.100 0.080 0.000 0.791 28 P CB 1.119 32.858 31.700 0.065 0.000 0.978 29 V N 1.433 121.428 119.914 0.135 0.000 2.487 29 V HA 0.319 4.408 4.120 -0.052 0.000 0.298 29 V C 0.093 176.300 176.094 0.188 0.000 1.028 29 V CA -0.664 61.747 62.300 0.184 0.000 0.860 29 V CB 1.537 33.501 31.823 0.235 0.000 0.991 29 V HN 0.414 nan 8.190 nan 0.000 0.427 30 K N 3.917 124.446 120.400 0.214 0.000 2.248 30 K HA 0.612 4.901 4.320 -0.052 0.000 0.281 30 K C -1.274 175.527 176.600 0.336 0.000 1.054 30 K CA -0.338 56.083 56.287 0.223 0.000 0.903 30 K CB 1.425 34.016 32.500 0.152 0.000 1.077 30 K HN 0.509 nan 8.250 nan 0.000 0.474 31 V N 6.323 126.365 119.914 0.214 0.000 2.357 31 V HA 0.487 4.576 4.120 -0.052 0.000 0.284 31 V C -0.923 175.268 176.094 0.161 0.000 1.018 31 V CA -0.552 61.741 62.300 -0.013 0.000 0.841 31 V CB 0.213 31.946 31.823 -0.150 0.000 0.991 31 V HN 0.899 nan 8.190 nan 0.000 0.437 32 W N 3.818 125.002 121.300 -0.193 0.000 3.213 32 W HA 0.919 5.550 4.660 -0.048 0.000 0.318 32 W C -0.195 176.262 176.519 -0.104 0.000 1.248 32 W CA -0.118 57.156 57.345 -0.119 0.000 1.187 32 W CB 1.364 30.780 29.460 -0.074 0.000 1.403 32 W HN 0.934 nan 8.180 nan 0.000 0.556 33 G N 0.598 109.334 108.800 -0.106 0.000 2.344 33 G HA2 0.474 4.403 3.960 -0.052 0.000 0.282 33 G HA3 0.474 4.403 3.960 -0.052 0.000 0.282 33 G C -1.644 173.218 174.900 -0.063 0.000 1.281 33 G CA -0.603 44.394 45.100 -0.171 0.000 0.877 33 G HN 0.810 nan 8.290 nan 0.000 0.494 34 S N -0.874 114.786 115.700 -0.066 0.000 2.570 34 S HA 0.838 5.277 4.470 -0.052 0.000 0.286 34 S C -0.730 173.839 174.600 -0.053 0.000 1.099 34 S CA -0.529 57.642 58.200 -0.048 0.000 0.913 34 S CB 1.603 64.789 63.200 -0.023 0.000 1.085 34 S HN 0.661 nan 8.310 nan 0.000 0.480 35 I N 2.126 122.662 120.570 -0.056 0.000 2.686 35 I HA 0.528 4.667 4.170 -0.052 0.000 0.295 35 I C -0.738 175.349 176.117 -0.050 0.000 1.114 35 I CA -0.841 60.426 61.300 -0.054 0.000 1.038 35 I CB 2.377 40.334 38.000 -0.071 0.000 1.238 35 I HN 0.629 nan 8.210 nan 0.000 0.420 36 K N 2.239 122.613 120.400 -0.044 0.000 2.480 36 K HA 0.823 5.111 4.320 -0.052 0.000 0.258 36 K C 0.318 176.894 176.600 -0.039 0.000 0.990 36 K CA -0.429 55.837 56.287 -0.035 0.000 0.857 36 K CB 2.269 34.756 32.500 -0.023 0.000 1.384 36 K HN 0.779 nan 8.250 nan 0.000 0.446 37 G N 0.192 108.974 108.800 -0.030 0.000 2.175 37 G HA2 -0.208 3.720 3.960 -0.052 0.000 0.244 37 G HA3 -0.208 3.720 3.960 -0.052 0.000 0.244 37 G C -0.066 174.810 174.900 -0.040 0.000 0.982 37 G CA 0.169 45.252 45.100 -0.028 0.000 0.641 37 G HN 0.363 nan 8.290 nan 0.000 0.527 38 L N 1.338 122.525 121.223 -0.061 0.000 2.475 38 L HA 0.493 4.802 4.340 -0.052 0.000 0.253 38 L C 1.341 178.227 176.870 0.027 0.000 1.198 38 L CA -0.035 54.745 54.840 -0.100 0.000 0.814 38 L CB 0.416 42.346 42.059 -0.214 0.000 1.134 38 L HN 0.239 nan 8.230 nan 0.000 0.478 39 T N -1.078 113.553 114.554 0.129 0.000 2.899 39 T HA 0.145 4.464 4.350 -0.052 0.000 0.284 39 T C -0.025 174.827 174.700 0.253 0.000 1.004 39 T CA -0.782 61.425 62.100 0.180 0.000 1.043 39 T CB 1.485 70.476 68.868 0.205 0.000 1.013 39 T HN 0.497 nan 8.240 nan 0.000 0.518 40 E N 0.246 120.517 120.200 0.118 0.000 2.408 40 E HA 0.391 4.710 4.350 -0.052 0.000 0.259 40 E C 0.791 177.387 176.600 -0.007 0.000 1.110 40 E CA 0.821 57.264 56.400 0.070 0.000 0.929 40 E CB 0.183 29.901 29.700 0.029 0.000 0.971 40 E HN 0.986 nan 8.360 nan 0.000 0.438 41 G N 1.344 110.120 108.800 -0.040 0.000 2.512 41 G HA2 -0.215 3.713 3.960 -0.052 0.000 0.210 41 G HA3 -0.215 3.713 3.960 -0.052 0.000 0.210 41 G C -1.169 173.593 174.900 -0.228 0.000 1.295 41 G CA -0.279 44.746 45.100 -0.125 0.000 0.934 41 G HN 0.465 nan 8.290 nan 0.000 0.554 42 L N 2.070 123.140 121.223 -0.255 0.000 2.331 42 L HA 0.572 4.880 4.340 -0.052 0.000 0.278 42 L C 0.369 177.009 176.870 -0.383 0.000 1.106 42 L CA -0.215 54.495 54.840 -0.217 0.000 0.824 42 L CB 0.955 42.959 42.059 -0.092 0.000 1.142 42 L HN 0.596 nan 8.230 nan 0.000 0.443 43 H N 2.000 121.090 119.070 0.033 0.000 2.609 43 H HA 0.378 4.903 4.556 -0.052 0.000 0.344 43 H C 0.211 175.600 175.328 0.102 0.000 1.040 43 H CA -0.746 55.345 56.048 0.072 0.000 1.216 43 H CB 1.755 31.546 29.762 0.049 0.000 1.529 43 H HN 0.731 nan 8.280 nan 0.000 0.519 44 G N 1.631 110.596 108.800 0.276 0.000 2.484 44 G HA2 0.146 4.075 3.960 -0.052 0.000 0.235 44 G HA3 0.146 4.075 3.960 -0.052 0.000 0.235 44 G C -0.927 174.030 174.900 0.095 0.000 1.282 44 G CA 0.135 45.346 45.100 0.184 0.000 0.857 44 G HN 0.400 nan 8.290 nan 0.000 0.571 45 F N 2.241 121.872 119.950 -0.532 0.000 2.745 45 F HA 0.473 4.974 4.527 -0.043 0.000 0.343 45 F C -0.361 175.170 175.800 -0.449 0.000 1.196 45 F CA -0.905 56.885 58.000 -0.350 0.000 1.021 45 F CB 1.098 40.034 39.000 -0.108 0.000 1.297 45 F HN 0.647 nan 8.300 nan 0.000 0.486 46 H N 2.277 121.309 119.070 -0.063 0.000 2.985 46 H HA 0.700 5.223 4.556 -0.055 0.000 0.360 46 H C -1.334 173.933 175.328 -0.102 0.000 1.221 46 H CA -1.423 54.543 56.048 -0.136 0.000 1.121 46 H CB 1.984 31.545 29.762 -0.335 0.000 1.854 46 H HN 0.160 nan 8.280 nan 0.000 0.551 47 V N 2.486 122.437 119.914 0.060 0.000 2.370 47 V HA 0.143 4.231 4.120 -0.052 0.000 0.279 47 V C 0.091 176.255 176.094 0.117 0.000 1.029 47 V CA -0.473 61.874 62.300 0.079 0.000 0.870 47 V CB 0.322 32.188 31.823 0.071 0.000 0.984 47 V HN 0.712 nan 8.190 nan 0.000 0.451 48 H N 2.604 121.667 119.070 -0.011 0.000 2.495 48 H HA 0.240 4.762 4.556 -0.058 0.000 0.350 48 H C 0.842 176.126 175.328 -0.073 0.000 1.202 48 H CA -0.481 55.585 56.048 0.030 0.000 1.322 48 H CB 2.023 31.824 29.762 0.066 0.000 1.544 48 H HN 0.696 nan 8.280 nan 0.000 0.565 49 E N 1.216 121.387 120.200 -0.047 0.000 2.118 49 E HA -0.131 4.188 4.350 -0.052 0.000 0.195 49 E C -0.496 175.686 176.600 -0.696 0.000 0.992 49 E CA 1.172 57.314 56.400 -0.430 0.000 0.804 49 E CB 0.265 29.531 29.700 -0.724 0.000 0.741 49 E HN 0.232 nan 8.360 nan 0.000 0.458 50 F N -1.538 118.427 119.950 0.026 0.000 2.522 50 F HA 0.433 4.910 4.527 -0.083 0.000 0.324 50 F C 0.946 176.719 175.800 -0.046 0.000 1.077 50 F CA -0.835 57.151 58.000 -0.022 0.000 0.944 50 F CB 1.861 40.861 39.000 -0.001 0.000 1.175 50 F HN -0.231 nan 8.300 nan 0.000 0.468 51 G N 0.602 109.489 108.800 0.144 0.000 3.678 51 G HA2 0.068 3.996 3.960 -0.052 0.000 0.287 51 G HA3 0.068 3.996 3.960 -0.052 0.000 0.287 51 G C -0.753 174.172 174.900 0.042 0.000 1.280 51 G CA -0.125 44.999 45.100 0.039 0.000 1.118 51 G HN 0.481 nan 8.290 nan 0.000 0.563 52 D N 0.329 120.774 120.400 0.076 0.000 2.329 52 D HA 0.174 4.783 4.640 -0.052 0.000 0.232 52 D C 0.105 176.409 176.300 0.006 0.000 1.088 52 D CA -0.358 53.651 54.000 0.016 0.000 0.835 52 D CB 0.603 41.384 40.800 -0.031 0.000 1.078 52 D HN 0.201 nan 8.370 nan 0.000 0.495 53 N N 1.969 120.661 118.700 -0.013 0.000 2.416 53 N HA -0.003 4.706 4.740 -0.052 0.000 0.267 53 N C 1.207 176.704 175.510 -0.022 0.000 1.294 53 N CA -0.033 53.006 53.050 -0.019 0.000 0.891 53 N CB 0.855 39.327 38.487 -0.024 0.000 1.238 53 N HN 0.416 nan 8.380 nan 0.000 0.508 54 T N -2.423 112.116 114.554 -0.025 0.000 2.867 54 T HA -0.028 4.291 4.350 -0.052 0.000 0.268 54 T C 1.255 175.942 174.700 -0.021 0.000 1.057 54 T CA 0.594 62.679 62.100 -0.025 0.000 1.136 54 T CB 0.063 68.912 68.868 -0.032 0.000 0.874 54 T HN 0.092 nan 8.240 nan 0.000 0.466 55 A N 0.718 123.527 122.820 -0.019 0.000 3.154 55 A HA 0.747 5.036 4.320 -0.052 0.000 0.310 55 A C 1.206 178.783 177.584 -0.012 0.000 1.093 55 A CA -0.047 51.982 52.037 -0.014 0.000 1.006 55 A CB -0.891 18.102 19.000 -0.011 0.000 1.084 55 A HN 1.153 nan 8.150 nan 0.000 0.549 56 G N -0.556 108.234 108.800 -0.017 0.000 2.552 56 G HA2 -0.337 3.592 3.960 -0.052 0.000 0.265 56 G HA3 -0.337 3.592 3.960 -0.052 0.000 0.265 56 G C 0.960 175.844 174.900 -0.027 0.000 1.234 56 G CA 0.155 45.242 45.100 -0.021 0.000 0.944 56 G HN 0.937 nan 8.290 nan 0.000 0.568 57 c N 1.153 119.731 118.600 -0.037 0.000 2.576 57 c HA 0.273 4.812 4.570 -0.052 0.000 0.267 57 c C 3.030 177.099 174.090 -0.035 0.000 1.364 57 c CA 1.700 57.992 56.329 -0.061 0.000 1.723 57 c CB -1.646 40.801 42.510 -0.105 0.000 1.778 57 c HN 1.116 nan 8.230 nan 0.000 0.572 58 T N -1.279 113.273 114.554 -0.002 0.000 3.035 58 T HA -0.078 4.241 4.350 -0.052 0.000 0.268 58 T C 1.411 176.138 174.700 0.046 0.000 1.109 58 T CA 1.677 63.794 62.100 0.029 0.000 1.119 58 T CB -0.359 68.525 68.868 0.027 0.000 0.900 58 T HN 0.475 nan 8.240 nan 0.000 0.503 59 S N 1.026 116.744 115.700 0.030 0.000 2.593 59 S HA 0.508 4.947 4.470 -0.052 0.000 0.217 59 S C 2.046 176.712 174.600 0.109 0.000 0.966 59 S CA 0.157 58.379 58.200 0.036 0.000 0.914 59 S CB -0.043 63.153 63.200 -0.007 0.000 0.776 59 S HN 0.716 nan 8.310 nan 0.000 0.523 60 A N 1.421 124.319 122.820 0.130 0.000 2.206 60 A HA 0.531 4.820 4.320 -0.052 0.000 0.211 60 A C 1.465 179.289 177.584 0.400 0.000 1.158 60 A CA 0.579 52.746 52.037 0.215 0.000 0.761 60 A CB -0.908 18.118 19.000 0.043 0.000 0.801 60 A HN 0.795 nan 8.150 nan 0.000 0.473 61 G N -0.432 108.605 108.800 0.394 0.000 2.593 61 G HA2 -0.178 3.751 3.960 -0.052 0.000 0.237 61 G HA3 -0.178 3.751 3.960 -0.052 0.000 0.237 61 G C -2.483 172.627 174.900 0.350 0.000 1.312 61 G CA -0.172 45.184 45.100 0.426 0.000 0.896 61 G HN 0.506 nan 8.290 nan 0.000 0.574 62 P HA 0.314 nan 4.420 nan 0.000 0.297 62 P C -0.095 177.214 177.300 0.016 0.000 1.307 62 P CA -0.583 62.576 63.100 0.098 0.000 0.773 62 P CB 0.487 32.168 31.700 -0.031 0.000 1.265 63 H N -1.047 117.815 119.070 -0.347 0.000 2.948 63 H HA -0.038 4.486 4.556 -0.053 0.000 0.351 63 H C -0.072 175.123 175.328 -0.222 0.000 1.079 63 H CA -0.421 55.395 56.048 -0.386 0.000 1.407 63 H CB 0.043 29.657 29.762 -0.246 0.000 1.373 63 H HN 0.279 nan 8.280 nan 0.000 0.605 64 F N 3.755 123.613 119.950 -0.154 0.000 2.512 64 F HA 0.016 4.547 4.527 0.006 0.000 0.350 64 F C 0.027 175.726 175.800 -0.168 0.000 1.212 64 F CA -0.834 57.060 58.000 -0.176 0.000 1.099 64 F CB -0.656 38.260 39.000 -0.140 0.000 1.238 64 F HN 0.385 nan 8.300 nan 0.000 0.600 65 N N 8.021 126.469 118.700 -0.419 0.000 2.851 65 N HA 0.359 5.068 4.740 -0.052 0.000 0.248 65 N C -1.978 173.263 175.510 -0.448 0.000 1.221 65 N CA -2.004 50.759 53.050 -0.479 0.000 0.847 65 N CB 0.842 39.045 38.487 -0.474 0.000 1.150 65 N HN 0.275 nan 8.380 nan 0.000 0.507 66 P HA 0.017 nan 4.420 nan 0.000 0.236 66 P C 0.536 177.706 177.300 -0.216 0.000 1.177 66 P CA 0.587 63.456 63.100 -0.384 0.000 0.773 66 P CB 0.617 32.033 31.700 -0.474 0.000 0.878 67 L N -1.025 120.062 121.223 -0.227 0.000 2.728 67 L HA 0.199 4.508 4.340 -0.052 0.000 0.238 67 L C 0.240 177.061 176.870 -0.082 0.000 1.143 67 L CA -0.161 54.609 54.840 -0.115 0.000 0.937 67 L CB -0.339 41.660 42.059 -0.100 0.000 1.225 67 L HN -0.221 nan 8.230 nan 0.000 0.507 68 S N 1.426 117.066 115.700 -0.101 0.000 3.477 68 S HA -0.147 4.292 4.470 -0.052 0.000 0.426 68 S C 0.093 174.675 174.600 -0.030 0.000 0.874 68 S CA 0.651 58.811 58.200 -0.066 0.000 1.341 68 S CB -0.806 62.367 63.200 -0.045 0.000 0.917 68 S HN 0.480 nan 8.310 nan 0.000 0.607 69 R N 0.468 120.972 120.500 0.007 0.000 2.888 69 R HA 0.489 4.798 4.340 -0.052 0.000 0.264 69 R C -0.487 175.901 176.300 0.147 0.000 1.045 69 R CA -1.226 54.903 56.100 0.047 0.000 0.962 69 R CB 0.807 31.118 30.300 0.020 0.000 1.210 69 R HN 0.063 nan 8.270 nan 0.000 0.479 70 K N 1.243 121.682 120.400 0.066 0.000 2.202 70 K HA 0.097 4.386 4.320 -0.052 0.000 0.264 70 K C -0.053 176.449 176.600 -0.163 0.000 1.010 70 K CA -0.262 56.060 56.287 0.057 0.000 0.940 70 K CB 0.482 32.980 32.500 -0.003 0.000 0.983 70 K HN 0.532 nan 8.250 nan 0.000 0.475 71 H N -0.541 118.302 119.070 -0.378 0.000 2.897 71 H HA 0.286 4.810 4.556 -0.054 0.000 0.347 71 H C 0.268 175.357 175.328 -0.399 0.000 1.068 71 H CA 1.366 56.905 56.048 -0.848 0.000 1.426 71 H CB 0.468 29.955 29.762 -0.458 0.000 1.410 71 H HN 0.705 nan 8.280 nan 0.000 0.597 72 G N 1.584 109.688 108.800 -1.160 0.000 2.706 72 G HA2 0.490 4.419 3.960 -0.052 0.000 0.307 72 G HA3 0.490 4.419 3.960 -0.052 0.000 0.307 72 G C -0.563 173.998 174.900 -0.565 0.000 1.307 72 G CA -0.516 44.201 45.100 -0.638 0.000 0.790 72 G HN 0.885 nan 8.290 nan 0.000 0.503 73 G N -0.622 108.030 108.800 -0.247 0.000 2.451 73 G HA2 0.582 4.511 3.960 -0.052 0.000 0.303 73 G HA3 0.582 4.511 3.960 -0.052 0.000 0.303 73 G C -0.927 173.923 174.900 -0.082 0.000 1.166 73 G CA -1.007 44.026 45.100 -0.110 0.000 0.884 73 G HN 0.345 nan 8.290 nan 0.000 0.514 74 P HA -0.097 nan 4.420 nan 0.000 0.219 74 P C 1.128 178.426 177.300 -0.002 0.000 1.146 74 P CA 1.139 64.242 63.100 0.003 0.000 0.808 74 P CB 0.405 32.135 31.700 0.050 0.000 0.779 75 K N -0.874 119.523 120.400 -0.005 0.000 2.361 75 K HA 0.034 4.323 4.320 -0.052 0.000 0.196 75 K C 0.389 176.978 176.600 -0.018 0.000 1.039 75 K CA 0.070 56.354 56.287 -0.004 0.000 1.001 75 K CB -0.024 32.477 32.500 0.001 0.000 0.795 75 K HN 0.187 nan 8.250 nan 0.000 0.495 76 D N 1.000 121.377 120.400 -0.038 0.000 2.362 76 D HA -0.048 4.561 4.640 -0.052 0.000 0.242 76 D C 0.736 177.008 176.300 -0.046 0.000 1.132 76 D CA 0.253 54.224 54.000 -0.049 0.000 0.907 76 D CB 1.331 42.083 40.800 -0.079 0.000 1.195 76 D HN 0.097 nan 8.370 nan 0.000 0.429 77 E N 0.265 120.442 120.200 -0.039 0.000 2.230 77 E HA -0.142 4.176 4.350 -0.052 0.000 0.192 77 E C 0.019 176.591 176.600 -0.045 0.000 0.987 77 E CA 0.253 56.634 56.400 -0.031 0.000 0.841 77 E CB 0.336 30.023 29.700 -0.021 0.000 0.783 77 E HN 0.222 nan 8.360 nan 0.000 0.481 78 E N 1.406 121.570 120.200 -0.061 0.000 1.924 78 E HA 0.093 4.411 4.350 -0.052 0.000 0.261 78 E C -0.975 175.545 176.600 -0.134 0.000 1.088 78 E CA -0.268 56.086 56.400 -0.076 0.000 0.909 78 E CB -0.046 29.614 29.700 -0.066 0.000 1.112 78 E HN 0.218 nan 8.360 nan 0.000 0.425 79 R N 1.592 122.012 120.500 -0.134 0.000 2.781 79 R HA 0.500 4.809 4.340 -0.052 0.000 0.269 79 R C -0.747 175.483 176.300 -0.116 0.000 1.025 79 R CA -0.954 55.013 56.100 -0.222 0.000 0.914 79 R CB 0.843 31.028 30.300 -0.191 0.000 1.236 79 R HN 0.307 nan 8.270 nan 0.000 0.465 80 H N -0.382 118.616 119.070 -0.120 0.000 2.505 80 H HA 0.153 4.679 4.556 -0.050 0.000 0.351 80 H C 0.968 176.195 175.328 -0.168 0.000 1.151 80 H CA -0.948 55.020 56.048 -0.133 0.000 1.339 80 H CB 2.005 31.750 29.762 -0.027 0.000 1.483 80 H HN 0.232 nan 8.280 nan 0.000 0.558 81 V N 2.462 122.268 119.914 -0.181 0.000 2.469 81 V HA -0.211 3.878 4.120 -0.052 0.000 0.251 81 V C 2.255 178.342 176.094 -0.012 0.000 1.064 81 V CA 2.369 64.539 62.300 -0.218 0.000 1.066 81 V CB -0.675 30.804 31.823 -0.573 0.000 0.667 81 V HN 1.081 nan 8.190 nan 0.000 0.461 82 G N -0.709 108.119 108.800 0.047 0.000 2.744 82 G HA2 -0.084 3.845 3.960 -0.052 0.000 0.211 82 G HA3 -0.084 3.845 3.960 -0.052 0.000 0.211 82 G C 0.267 175.227 174.900 0.101 0.000 1.143 82 G CA -0.077 45.096 45.100 0.121 0.000 0.788 82 G HN 0.483 nan 8.290 nan 0.000 0.534 83 D N 0.738 121.196 120.400 0.096 0.000 2.363 83 D HA 0.159 4.768 4.640 -0.052 0.000 0.263 83 D C 0.585 177.003 176.300 0.196 0.000 1.258 83 D CA 0.313 54.403 54.000 0.150 0.000 0.907 83 D CB 1.355 42.128 40.800 -0.045 0.000 1.107 83 D HN 0.112 nan 8.370 nan 0.000 0.495 84 L N 3.025 124.434 121.223 0.310 0.000 3.168 84 L HA 0.238 4.547 4.340 -0.052 0.000 0.277 84 L C 1.223 178.263 176.870 0.284 0.000 1.308 84 L CA -0.487 54.508 54.840 0.259 0.000 0.976 84 L CB -0.077 42.142 42.059 0.267 0.000 1.383 84 L HN 0.402 nan 8.230 nan 0.000 0.572 85 R N 0.633 121.292 120.500 0.264 0.000 3.815 85 R HA -0.231 4.078 4.340 -0.052 0.000 0.470 85 R C -0.266 176.160 176.300 0.210 0.000 0.241 85 R CA 1.814 58.046 56.100 0.220 0.000 1.481 85 R CB -0.312 30.068 30.300 0.134 0.000 0.988 85 R HN 0.419 nan 8.270 nan 0.000 0.570 86 N N -0.340 118.440 118.700 0.133 0.000 2.328 86 N HA 0.498 5.207 4.740 -0.052 0.000 0.299 86 N C -1.070 174.435 175.510 -0.009 0.000 1.179 86 N CA 0.028 53.130 53.050 0.087 0.000 0.793 86 N CB 2.164 40.690 38.487 0.066 0.000 1.366 86 N HN 0.389 nan 8.380 nan 0.000 0.493 87 V N -1.843 118.036 119.914 -0.058 0.000 2.769 87 V HA 0.700 4.788 4.120 -0.052 0.000 0.312 87 V C -0.013 176.062 176.094 -0.033 0.000 1.061 87 V CA -0.528 61.675 62.300 -0.161 0.000 0.931 87 V CB 1.547 33.111 31.823 -0.431 0.000 1.010 87 V HN 0.538 nan 8.190 nan 0.000 0.433 88 T N 3.211 117.742 114.554 -0.038 0.000 2.859 88 T HA 0.841 5.160 4.350 -0.052 0.000 0.281 88 T C 0.009 174.725 174.700 0.026 0.000 1.005 88 T CA 0.074 62.174 62.100 0.000 0.000 1.025 88 T CB 1.544 70.401 68.868 -0.018 0.000 0.977 88 T HN 1.418 nan 8.240 nan 0.000 0.458 89 A N 2.463 125.324 122.820 0.069 0.000 2.374 89 A HA 0.767 5.056 4.320 -0.052 0.000 0.317 89 A C -0.523 177.084 177.584 0.039 0.000 1.094 89 A CA -0.957 51.120 52.037 0.066 0.000 0.765 89 A CB 1.012 20.094 19.000 0.138 0.000 1.268 89 A HN 0.855 nan 8.150 nan 0.000 0.438 93 G N 1.290 110.103 108.800 0.021 0.000 2.176 93 G HA2 -0.279 3.650 3.960 -0.052 0.000 0.253 93 G HA3 -0.279 3.650 3.960 -0.052 0.000 0.253 93 G C 0.282 175.183 174.900 0.002 0.000 0.979 93 G CA 0.462 45.574 45.100 0.019 0.000 0.641 93 G HN 0.308 nan 8.290 nan 0.000 0.530 94 V N 0.788 120.703 119.914 0.002 0.000 2.481 94 V HA 0.773 4.862 4.120 -0.052 0.000 0.286 94 V C 0.550 176.637 176.094 -0.011 0.000 1.042 94 V CA 0.075 62.369 62.300 -0.010 0.000 0.928 94 V CB 1.581 33.400 31.823 -0.008 0.000 0.986 94 V HN 1.301 nan 8.190 nan 0.000 0.462 95 A N 3.466 126.267 122.820 -0.031 0.000 2.353 95 A HA 0.637 4.926 4.320 -0.052 0.000 0.299 95 A C -0.869 176.675 177.584 -0.066 0.000 1.089 95 A CA -0.684 51.325 52.037 -0.047 0.000 0.736 95 A CB 0.768 19.728 19.000 -0.066 0.000 1.195 95 A HN 0.726 nan 8.150 nan 0.000 0.447 96 D N 2.056 122.425 120.400 -0.051 0.000 2.280 96 D HA 0.415 5.024 4.640 -0.052 0.000 0.243 96 D C -0.115 176.145 176.300 -0.066 0.000 1.129 96 D CA 0.299 54.275 54.000 -0.039 0.000 0.848 96 D CB 1.782 42.575 40.800 -0.013 0.000 1.107 96 D HN 0.205 nan 8.370 nan 0.000 0.471 97 V N 1.676 121.544 119.914 -0.075 0.000 2.612 97 V HA 0.623 4.712 4.120 -0.052 0.000 0.301 97 V C 0.155 176.258 176.094 0.014 0.000 1.046 97 V CA -0.605 61.629 62.300 -0.109 0.000 0.946 97 V CB 1.729 33.419 31.823 -0.222 0.000 1.003 97 V HN 0.732 nan 8.190 nan 0.000 0.459 98 S N 4.407 120.116 115.700 0.016 0.000 2.325 98 S HA 0.617 5.056 4.470 -0.052 0.000 0.228 98 S C -1.055 173.578 174.600 0.055 0.000 0.942 98 S CA -0.741 57.507 58.200 0.080 0.000 1.070 98 S CB 0.500 63.730 63.200 0.050 0.000 1.232 98 S HN 1.023 nan 8.310 nan 0.000 0.405 99 I N -1.253 119.369 120.570 0.087 0.000 3.191 99 I HA 0.812 4.951 4.170 -0.052 0.000 0.313 99 I C -1.039 175.136 176.117 0.097 0.000 1.193 99 I CA -0.868 60.480 61.300 0.080 0.000 0.968 99 I CB 2.177 40.235 38.000 0.097 0.000 1.262 99 I HN 0.628 nan 8.210 nan 0.000 0.456 100 E N 1.458 121.709 120.200 0.085 0.000 2.299 100 E HA 0.540 4.859 4.350 -0.052 0.000 0.265 100 E C -2.016 174.643 176.600 0.099 0.000 0.911 100 E CA -0.458 55.995 56.400 0.090 0.000 0.789 100 E CB 2.567 32.304 29.700 0.061 0.000 1.246 100 E HN 0.800 nan 8.360 nan 0.000 0.427 101 D N 0.302 120.768 120.400 0.110 0.000 2.871 101 D HA 0.106 4.715 4.640 -0.052 0.000 0.209 101 D C -0.503 175.864 176.300 0.112 0.000 1.292 101 D CA -0.220 53.846 54.000 0.111 0.000 0.869 101 D CB 1.408 42.289 40.800 0.135 0.000 1.663 101 D HN 0.259 nan 8.370 nan 0.000 0.557 102 S N 1.030 116.785 115.700 0.092 0.000 2.535 102 S HA 0.078 4.517 4.470 -0.052 0.000 0.214 102 S C 1.476 176.138 174.600 0.104 0.000 0.980 102 S CA -0.098 58.155 58.200 0.088 0.000 0.907 102 S CB 0.439 63.678 63.200 0.064 0.000 0.790 102 S HN 0.311 nan 8.310 nan 0.000 0.510 103 V N 2.814 122.798 119.914 0.117 0.000 2.446 103 V HA 0.143 4.232 4.120 -0.052 0.000 0.244 103 V C 1.447 177.672 176.094 0.218 0.000 1.039 103 V CA 0.816 63.207 62.300 0.152 0.000 1.045 103 V CB -0.573 31.308 31.823 0.098 0.000 0.681 103 V HN 0.642 nan 8.190 nan 0.000 0.459 104 I N -1.500 119.182 120.570 0.186 0.000 3.322 104 I HA 0.538 4.677 4.170 -0.052 0.000 0.296 104 I C 0.210 176.453 176.117 0.209 0.000 1.101 104 I CA 0.179 61.612 61.300 0.223 0.000 1.166 104 I CB 0.875 39.004 38.000 0.214 0.000 1.475 104 I HN 0.148 nan 8.210 nan 0.000 0.665 105 S N 0.652 116.469 115.700 0.195 0.000 2.578 105 S HA 0.456 4.895 4.470 -0.052 0.000 0.272 105 S C -0.535 174.116 174.600 0.085 0.000 1.145 105 S CA -0.841 57.441 58.200 0.137 0.000 0.835 105 S CB 1.196 64.468 63.200 0.120 0.000 1.104 105 S HN 0.673 nan 8.310 nan 0.000 0.458 106 L N 2.679 123.938 121.223 0.060 0.000 2.818 106 L HA 0.432 4.741 4.340 -0.052 0.000 0.243 106 L C -0.055 176.823 176.870 0.013 0.000 1.185 106 L CA -0.091 54.758 54.840 0.015 0.000 0.988 106 L CB 0.212 42.287 42.059 0.027 0.000 1.292 106 L HN 0.690 nan 8.230 nan 0.000 0.519 107 S N -1.491 114.225 115.700 0.027 0.000 2.570 107 S HA 0.737 5.175 4.470 -0.052 0.000 0.286 107 S C -0.279 174.333 174.600 0.020 0.000 1.143 107 S CA -0.180 58.032 58.200 0.018 0.000 0.921 107 S CB 1.841 65.050 63.200 0.016 0.000 1.108 107 S HN 0.431 nan 8.310 nan 0.000 0.456 108 G N 2.877 111.688 108.800 0.017 0.000 2.482 108 G HA2 -0.151 3.778 3.960 -0.052 0.000 0.214 108 G HA3 -0.151 3.778 3.960 -0.052 0.000 0.214 108 G C 0.098 175.021 174.900 0.038 0.000 1.271 108 G CA 0.279 45.385 45.100 0.009 0.000 0.944 108 G HN 0.749 nan 8.290 nan 0.000 0.568 109 D N 0.187 120.585 120.400 -0.003 0.000 2.158 109 D HA -0.105 4.504 4.640 -0.052 0.000 0.197 109 D C 1.108 177.607 176.300 0.331 0.000 0.995 109 D CA 1.892 55.926 54.000 0.058 0.000 0.846 109 D CB -0.118 40.597 40.800 -0.141 0.000 0.941 109 D HN 0.646 nan 8.370 nan 0.000 0.456 110 H N -0.644 118.511 119.070 0.140 0.000 2.474 110 H HA 0.295 4.815 4.556 -0.059 0.000 0.250 110 H C -0.378 175.100 175.328 0.249 0.000 1.307 110 H CA -0.973 55.233 56.048 0.263 0.000 1.058 110 H CB 0.345 30.196 29.762 0.148 0.000 1.693 110 H HN -0.012 nan 8.280 nan 0.000 0.552 111 C N 2.415 121.862 119.300 0.245 0.000 2.576 111 C HA 0.125 4.554 4.460 -0.052 0.000 0.401 111 C C 1.967 176.891 174.990 -0.110 0.000 1.314 111 C CA -0.393 58.658 59.018 0.055 0.000 1.855 111 C CB -1.429 26.313 27.740 0.003 0.000 2.537 111 C HN 0.825 nan 8.230 nan 0.000 0.578 112 I N 4.993 125.477 120.570 -0.144 0.000 3.883 112 I HA 0.286 4.425 4.170 -0.052 0.000 0.326 112 I C 0.429 176.342 176.117 -0.340 0.000 1.283 112 I CA -0.078 61.038 61.300 -0.308 0.000 1.161 112 I CB -0.440 37.435 38.000 -0.208 0.000 1.012 112 I HN 0.365 nan 8.210 nan 0.000 0.421 113 I N 3.581 123.993 120.570 -0.263 0.000 2.710 113 I HA 0.095 4.234 4.170 -0.052 0.000 0.286 113 I C 1.546 177.541 176.117 -0.203 0.000 1.181 113 I CA 1.315 62.478 61.300 -0.228 0.000 1.430 113 I CB -0.108 37.802 38.000 -0.151 0.000 1.367 113 I HN 0.601 nan 8.210 nan 0.000 0.577 114 G N 5.951 114.646 108.800 -0.175 0.000 2.159 114 G HA2 -0.259 3.670 3.960 -0.052 0.000 0.256 114 G HA3 -0.259 3.670 3.960 -0.052 0.000 0.256 114 G C 0.507 175.325 174.900 -0.136 0.000 0.977 114 G CA -0.038 44.985 45.100 -0.128 0.000 0.652 114 G HN 0.623 nan 8.290 nan 0.000 0.531 115 R N -0.848 119.532 120.500 -0.200 0.000 2.944 115 R HA 0.735 5.044 4.340 -0.052 0.000 0.233 115 R C -0.567 175.648 176.300 -0.142 0.000 1.346 115 R CA -0.447 55.533 56.100 -0.199 0.000 1.082 115 R CB 0.828 30.914 30.300 -0.358 0.000 1.434 115 R HN 0.105 nan 8.270 nan 0.000 0.510 116 T N 1.617 116.115 114.554 -0.092 0.000 2.797 116 T HA 0.324 4.643 4.350 -0.052 0.000 0.279 116 T C -1.030 173.635 174.700 -0.059 0.000 0.991 116 T CA -0.598 61.461 62.100 -0.069 0.000 0.979 116 T CB 1.149 69.989 68.868 -0.047 0.000 0.943 116 T HN 0.178 nan 8.240 nan 0.000 0.444 117 L N 5.355 126.528 121.223 -0.084 0.000 2.264 117 L HA 0.671 4.980 4.340 -0.052 0.000 0.289 117 L C -0.991 175.784 176.870 -0.159 0.000 1.044 117 L CA -0.183 54.590 54.840 -0.112 0.000 0.807 117 L CB 0.615 42.644 42.059 -0.050 0.000 1.192 117 L HN 0.417 nan 8.230 nan 0.000 0.425 118 V N 5.689 125.484 119.914 -0.199 0.000 2.604 118 V HA 0.530 4.619 4.120 -0.052 0.000 0.305 118 V C -0.566 175.383 176.094 -0.243 0.000 1.043 118 V CA -0.766 61.371 62.300 -0.272 0.000 0.888 118 V CB 1.884 33.401 31.823 -0.510 0.000 0.995 118 V HN 0.574 nan 8.190 nan 0.000 0.429 119 V N 4.723 124.546 119.914 -0.153 0.000 2.417 119 V HA 0.571 4.660 4.120 -0.052 0.000 0.291 119 V C -0.279 175.747 176.094 -0.114 0.000 1.024 119 V CA -0.235 62.083 62.300 0.030 0.000 0.861 119 V CB 1.249 33.164 31.823 0.152 0.000 0.985 119 V HN 0.914 nan 8.190 nan 0.000 0.436 120 H N 4.279 123.429 119.070 0.132 0.000 2.495 120 H HA 0.278 4.803 4.556 -0.052 0.000 0.350 120 H C 0.844 176.308 175.328 0.227 0.000 1.202 120 H CA 0.413 56.556 56.048 0.159 0.000 1.322 120 H CB 1.665 31.546 29.762 0.198 0.000 1.544 120 H HN 0.879 nan 8.280 nan 0.000 0.565 121 E N 0.827 121.231 120.200 0.341 0.000 2.208 121 E HA -0.066 4.253 4.350 -0.052 0.000 0.193 121 E C -0.145 176.655 176.600 0.334 0.000 0.988 121 E CA 0.941 57.528 56.400 0.312 0.000 0.828 121 E CB 0.428 30.239 29.700 0.185 0.000 0.763 121 E HN 0.155 nan 8.360 nan 0.000 0.478 122 K N 0.194 120.745 120.400 0.253 0.000 2.331 122 K HA 0.605 4.894 4.320 -0.052 0.000 0.238 122 K C -1.071 175.581 176.600 0.086 0.000 1.058 122 K CA -0.537 55.813 56.287 0.105 0.000 0.871 122 K CB 1.761 34.300 32.500 0.066 0.000 1.292 122 K HN 0.169 nan 8.250 nan 0.000 0.470 123 A N 0.730 123.558 122.820 0.013 0.000 2.407 123 A HA 0.205 4.494 4.320 -0.052 0.000 0.248 123 A C -0.654 176.974 177.584 0.073 0.000 1.082 123 A CA 0.063 52.118 52.037 0.030 0.000 0.785 123 A CB 0.028 19.026 19.000 -0.003 0.000 1.020 123 A HN 0.625 nan 8.150 nan 0.000 0.489 124 D N 0.834 121.311 120.400 0.128 0.000 2.280 124 D HA 0.250 4.859 4.640 -0.052 0.000 0.243 124 D C 0.291 176.683 176.300 0.155 0.000 1.129 124 D CA -0.343 53.769 54.000 0.186 0.000 0.848 124 D CB 1.125 42.160 40.800 0.392 0.000 1.107 124 D HN 0.493 nan 8.370 nan 0.000 0.471 125 D N 3.739 124.207 120.400 0.114 0.000 2.336 125 D HA -0.041 4.568 4.640 -0.052 0.000 0.229 125 D C 1.014 177.385 176.300 0.117 0.000 1.061 125 D CA -0.083 53.971 54.000 0.090 0.000 0.875 125 D CB -0.613 40.217 40.800 0.049 0.000 0.904 125 D HN 0.568 nan 8.370 nan 0.000 0.525 126 L N -1.558 119.789 121.223 0.206 0.000 4.040 126 L HA -0.218 4.091 4.340 -0.052 0.000 0.410 126 L C 1.232 178.133 176.870 0.052 0.000 1.187 126 L CA 0.165 55.075 54.840 0.117 0.000 0.956 126 L CB -2.365 39.720 42.059 0.044 0.000 2.022 126 L HN 0.404 nan 8.230 nan 0.000 0.897 127 G N 0.002 108.922 108.800 0.199 0.000 2.221 127 G HA2 -0.320 3.609 3.960 -0.052 0.000 0.265 127 G HA3 -0.320 3.609 3.960 -0.052 0.000 0.265 127 G C 0.533 175.451 174.900 0.030 0.000 1.041 127 G CA 0.771 45.940 45.100 0.114 0.000 0.807 127 G HN 0.603 nan 8.290 nan 0.000 0.502 128 K N -0.438 119.980 120.400 0.030 0.000 2.537 128 K HA 0.343 4.632 4.320 -0.052 0.000 0.206 128 K C 2.130 178.737 176.600 0.011 0.000 1.041 128 K CA 0.217 56.511 56.287 0.011 0.000 1.090 128 K CB 0.811 33.315 32.500 0.008 0.000 0.833 128 K HN 0.254 nan 8.250 nan 0.000 0.493 129 G N 0.801 109.609 108.800 0.014 0.000 2.396 129 G HA2 0.022 3.951 3.960 -0.052 0.000 0.214 129 G HA3 0.022 3.951 3.960 -0.052 0.000 0.214 129 G C 1.028 175.930 174.900 0.003 0.000 1.166 129 G CA 0.761 45.865 45.100 0.007 0.000 0.793 129 G HN 0.410 nan 8.290 nan 0.000 0.533 130 G N -0.578 108.223 108.800 0.001 0.000 2.148 130 G HA2 -0.203 3.726 3.960 -0.052 0.000 0.203 130 G HA3 -0.203 3.726 3.960 -0.052 0.000 0.203 130 G C -0.001 174.897 174.900 -0.003 0.000 0.993 130 G CA 0.381 45.480 45.100 -0.001 0.000 0.661 130 G HN 1.088 nan 8.290 nan 0.000 0.518 131 N N -1.295 117.403 118.700 -0.004 0.000 2.469 131 N HA 0.615 5.324 4.740 -0.052 0.000 0.286 131 N C 0.740 176.244 175.510 -0.011 0.000 1.275 131 N CA -0.241 52.805 53.050 -0.007 0.000 0.790 131 N CB 1.188 39.670 38.487 -0.008 0.000 1.446 131 N HN 0.022 nan 8.380 nan 0.000 0.501 132 E N -0.166 120.026 120.200 -0.013 0.000 2.051 132 E HA -0.291 4.027 4.350 -0.052 0.000 0.192 132 E C 0.970 177.552 176.600 -0.030 0.000 0.991 132 E CA 1.285 57.675 56.400 -0.017 0.000 0.799 132 E CB -0.004 29.686 29.700 -0.016 0.000 0.748 132 E HN 0.658 nan 8.360 nan 0.000 0.449 133 E N 0.456 120.634 120.200 -0.036 0.000 2.086 133 E HA -0.214 4.105 4.350 -0.052 0.000 0.200 133 E C 2.036 178.585 176.600 -0.084 0.000 1.012 133 E CA 1.426 57.789 56.400 -0.062 0.000 0.812 133 E CB -0.626 29.044 29.700 -0.050 0.000 0.743 133 E HN 0.131 nan 8.360 nan 0.000 0.453 134 S N -1.142 114.528 115.700 -0.049 0.000 2.383 134 S HA -0.169 4.270 4.470 -0.052 0.000 0.229 134 S C 1.855 176.456 174.600 0.000 0.000 1.030 134 S CA 1.995 60.179 58.200 -0.027 0.000 1.002 134 S CB -0.520 62.681 63.200 0.002 0.000 0.829 134 S HN 0.604 nan 8.310 nan 0.000 0.467 135 T N -1.904 112.649 114.554 -0.001 0.000 3.148 135 T HA 0.240 4.559 4.350 -0.052 0.000 0.253 135 T C 1.340 176.066 174.700 0.044 0.000 1.134 135 T CA 0.109 62.227 62.100 0.030 0.000 1.051 135 T CB 0.093 68.971 68.868 0.017 0.000 0.959 135 T HN 0.136 nan 8.240 nan 0.000 0.525 136 K N 1.397 121.764 120.400 -0.054 0.000 2.325 136 K HA 0.192 4.481 4.320 -0.052 0.000 0.203 136 K C 1.857 178.204 176.600 -0.423 0.000 1.128 136 K CA 1.410 57.621 56.287 -0.127 0.000 0.931 136 K CB -0.001 32.419 32.500 -0.134 0.000 1.125 136 K HN 0.539 nan 8.250 nan 0.000 0.487 137 T N -3.296 110.946 114.554 -0.521 0.000 3.332 137 T HA 0.296 4.615 4.350 -0.052 0.000 0.304 137 T C 1.024 175.273 174.700 -0.751 0.000 0.971 137 T CA 0.440 62.096 62.100 -0.741 0.000 0.954 137 T CB 0.482 69.130 68.868 -0.366 0.000 1.175 137 T HN 0.292 nan 8.240 nan 0.000 0.519 138 G N 2.640 110.990 108.800 -0.750 0.000 2.180 138 G HA2 -0.377 3.552 3.960 -0.052 0.000 0.263 138 G HA3 -0.377 3.552 3.960 -0.052 0.000 0.263 138 G C 0.514 175.336 174.900 -0.131 0.000 0.989 138 G CA 0.286 45.204 45.100 -0.303 0.000 0.692 138 G HN 0.741 nan 8.290 nan 0.000 0.526 139 N N -2.323 116.284 118.700 -0.155 0.000 2.741 139 N HA -0.258 4.451 4.740 -0.052 0.000 0.250 139 N C 1.362 176.829 175.510 -0.071 0.000 1.115 139 N CA 1.387 54.386 53.050 -0.085 0.000 0.724 139 N CB -1.332 37.132 38.487 -0.038 0.000 1.090 139 N HN 1.538 nan 8.380 nan 0.000 0.558 140 A N 0.144 122.882 122.820 -0.137 0.000 2.255 140 A HA 0.417 4.706 4.320 -0.052 0.000 0.206 140 A C 1.545 179.105 177.584 -0.040 0.000 1.193 140 A CA 1.618 53.585 52.037 -0.117 0.000 0.794 140 A CB -0.375 18.472 19.000 -0.256 0.000 0.794 140 A HN 1.156 nan 8.150 nan 0.000 0.481 141 G N -0.492 108.300 108.800 -0.014 0.000 2.593 141 G HA2 -0.103 3.826 3.960 -0.052 0.000 0.237 141 G HA3 -0.103 3.826 3.960 -0.052 0.000 0.237 141 G C 0.439 175.452 174.900 0.189 0.000 1.312 141 G CA 0.254 45.403 45.100 0.083 0.000 0.896 141 G HN 1.658 nan 8.290 nan 0.000 0.574 142 S N -0.379 115.435 115.700 0.191 0.000 2.625 142 S HA 0.601 5.040 4.470 -0.052 0.000 0.258 142 S C 0.453 175.224 174.600 0.284 0.000 1.256 142 S CA 0.329 58.650 58.200 0.202 0.000 0.983 142 S CB 0.733 64.002 63.200 0.115 0.000 1.032 142 S HN 0.889 nan 8.310 nan 0.000 0.572 143 R N 0.634 121.213 120.500 0.132 0.000 2.275 143 R HA 0.386 4.695 4.340 -0.052 0.000 0.326 143 R C 0.517 176.799 176.300 -0.030 0.000 0.973 143 R CA -0.363 55.725 56.100 -0.020 0.000 0.854 143 R CB 0.560 30.800 30.300 -0.101 0.000 1.156 143 R HN 0.561 nan 8.270 nan 0.000 0.487 144 L N 1.146 122.350 121.223 -0.032 0.000 2.027 144 L HA 0.044 4.353 4.340 -0.052 0.000 0.206 144 L C 0.995 177.828 176.870 -0.061 0.000 1.074 144 L CA 1.180 55.998 54.840 -0.037 0.000 0.745 144 L CB -0.145 41.880 42.059 -0.057 0.000 0.898 144 L HN 0.607 nan 8.230 nan 0.000 0.433 145 A N -1.325 121.442 122.820 -0.087 0.000 2.594 145 A HA 0.633 4.921 4.320 -0.052 0.000 0.291 145 A C -1.259 176.265 177.584 -0.100 0.000 1.105 145 A CA -0.401 51.589 52.037 -0.077 0.000 0.694 145 A CB 1.621 20.586 19.000 -0.059 0.000 1.291 145 A HN 0.320 nan 8.150 nan 0.000 0.410 146 c N -1.108 117.442 118.600 -0.083 0.000 3.302 146 c HA 0.963 5.502 4.570 -0.052 0.000 0.347 146 c C -0.094 173.957 174.090 -0.064 0.000 1.218 146 c CA -0.010 56.261 56.329 -0.097 0.000 1.234 146 c CB 1.131 43.557 42.510 -0.140 0.000 1.551 146 c HN 2.262 nan 8.230 nan 0.000 0.501 147 G N 0.817 109.582 108.800 -0.058 0.000 2.706 147 G HA2 0.651 4.580 3.960 -0.052 0.000 0.297 147 G HA3 0.651 4.580 3.960 -0.052 0.000 0.297 147 G C -1.280 173.588 174.900 -0.053 0.000 1.403 147 G CA -0.585 44.490 45.100 -0.043 0.000 0.954 147 G HN 1.260 nan 8.290 nan 0.000 0.500 148 V N 1.942 121.823 119.914 -0.054 0.000 2.614 148 V HA 0.202 4.291 4.120 -0.052 0.000 0.291 148 V C 0.593 176.630 176.094 -0.095 0.000 1.049 148 V CA -0.136 62.121 62.300 -0.072 0.000 1.038 148 V CB 1.155 32.944 31.823 -0.057 0.000 0.980 148 V HN 0.529 nan 8.190 nan 0.000 0.481 149 I N 4.477 124.954 120.570 -0.155 0.000 2.379 149 I HA 0.425 4.564 4.170 -0.052 0.000 0.290 149 I C 0.951 176.955 176.117 -0.187 0.000 1.063 149 I CA 0.483 61.643 61.300 -0.234 0.000 1.351 149 I CB 0.619 38.353 38.000 -0.444 0.000 1.410 149 I HN 0.743 nan 8.210 nan 0.000 0.505 150 G N 6.509 115.229 108.800 -0.133 0.000 2.537 150 G HA2 0.678 4.607 3.960 -0.052 0.000 0.323 150 G HA3 0.678 4.607 3.960 -0.052 0.000 0.323 150 G C -0.437 174.414 174.900 -0.082 0.000 1.207 150 G CA -0.855 44.189 45.100 -0.095 0.000 0.976 150 G HN 0.480 nan 8.290 nan 0.000 0.487 151 I N 1.430 121.965 120.570 -0.058 0.000 2.452 151 I HA 0.331 4.470 4.170 -0.052 0.000 0.287 151 I C 0.941 177.049 176.117 -0.016 0.000 1.079 151 I CA -0.136 61.143 61.300 -0.036 0.000 1.387 151 I CB 0.951 38.935 38.000 -0.027 0.000 1.404 151 I HN 0.457 nan 8.210 nan 0.000 0.522 152 A N 6.445 129.265 122.820 0.001 0.000 2.282 152 A HA 0.387 4.675 4.320 -0.052 0.000 0.319 152 A C -0.015 177.583 177.584 0.024 0.000 1.121 152 A CA -0.487 51.558 52.037 0.014 0.000 0.836 152 A CB 1.020 20.035 19.000 0.026 0.000 1.146 152 A HN 0.761 nan 8.150 nan 0.000 0.494 153 Q N 0.000 119.815 119.800 0.025 0.000 2.315 153 Q HA 0.000 4.309 4.340 -0.052 0.000 0.214 153 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481