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 3k91_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVQEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDXXRH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGX XXESTKTGNA 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 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.038 19.000 0.064 0.000 0.831 2 T N 2.445 117.041 114.554 0.071 0.000 2.856 2 T HA 0.548 4.896 4.350 -0.004 0.000 0.292 2 T C -0.094 174.669 174.700 0.105 0.000 0.980 2 T CA 0.021 62.164 62.100 0.072 0.000 1.091 2 T CB 0.572 69.475 68.868 0.058 0.000 0.936 2 T HN 0.558 nan 8.240 nan 0.000 0.503 3 K N 0.926 121.387 120.400 0.101 0.000 2.426 3 K HA 0.806 5.124 4.320 -0.004 0.000 0.251 3 K C -0.882 175.781 176.600 0.105 0.000 0.941 3 K CA -0.913 55.456 56.287 0.136 0.000 0.808 3 K CB 2.504 35.086 32.500 0.136 0.000 1.265 3 K HN 0.670 nan 8.250 nan 0.000 0.432 4 A N 0.966 123.876 122.820 0.149 0.000 2.569 4 A HA 0.865 5.183 4.320 -0.004 0.000 0.290 4 A C -1.697 176.015 177.584 0.214 0.000 1.136 4 A CA -0.731 51.376 52.037 0.116 0.000 0.710 4 A CB 2.034 21.024 19.000 -0.017 0.000 1.303 4 A HN 0.404 nan 8.150 nan 0.000 0.413 5 V N -1.145 118.870 119.914 0.168 0.000 3.120 5 V HA 0.673 4.791 4.120 -0.004 0.000 0.303 5 V C -1.608 174.573 176.094 0.145 0.000 1.238 5 V CA -0.200 62.187 62.300 0.145 0.000 1.008 5 V CB 1.816 33.649 31.823 0.016 0.000 1.064 5 V HN 1.830 nan 8.190 nan 0.000 0.434 6 C N 4.913 124.299 119.300 0.143 0.000 2.701 6 C HA 0.773 5.230 4.460 -0.004 0.000 0.336 6 C C -0.966 174.055 174.990 0.052 0.000 1.123 6 C CA -0.313 58.773 59.018 0.114 0.000 1.326 6 C CB 0.903 28.771 27.740 0.213 0.000 1.833 6 C HN 0.837 nan 8.230 nan 0.000 0.473 7 V N 7.381 127.311 119.914 0.026 0.000 2.350 7 V HA 0.367 4.485 4.120 -0.004 0.000 0.276 7 V C 0.085 176.188 176.094 0.015 0.000 1.028 7 V CA -0.211 62.094 62.300 0.009 0.000 0.860 7 V CB 1.227 33.049 31.823 -0.002 0.000 0.990 7 V HN 0.739 nan 8.190 nan 0.000 0.453 8 L N 6.314 127.548 121.223 0.018 0.000 2.290 8 L HA 0.533 4.871 4.340 -0.004 0.000 0.284 8 L C 0.163 177.033 176.870 0.001 0.000 1.078 8 L CA -0.097 54.755 54.840 0.020 0.000 0.815 8 L CB 0.695 42.778 42.059 0.041 0.000 1.162 8 L HN 0.575 nan 8.230 nan 0.000 0.435 9 K N 1.978 122.375 120.400 -0.005 0.000 2.469 9 K HA 0.768 5.086 4.320 -0.004 0.000 0.254 9 K C -0.245 176.345 176.600 -0.016 0.000 0.939 9 K CA -0.692 55.588 56.287 -0.011 0.000 0.812 9 K CB 2.684 35.178 32.500 -0.011 0.000 1.301 9 K HN 0.686 nan 8.250 nan 0.000 0.433 10 G N 0.038 108.827 108.800 -0.017 0.000 3.135 10 G HA2 0.183 4.141 3.960 -0.004 0.000 0.278 10 G HA3 0.183 4.141 3.960 -0.004 0.000 0.278 10 G C -0.702 174.189 174.900 -0.015 0.000 1.302 10 G CA -0.341 44.747 45.100 -0.019 0.000 0.880 10 G HN 0.489 nan 8.290 nan 0.000 0.574 11 D N -0.498 119.894 120.400 -0.014 0.000 2.340 11 D HA 0.315 4.953 4.640 -0.004 0.000 0.217 11 D C 1.104 177.400 176.300 -0.008 0.000 1.081 11 D CA 0.711 54.705 54.000 -0.010 0.000 0.842 11 D CB 0.896 41.691 40.800 -0.008 0.000 0.934 11 D HN 0.477 nan 8.370 nan 0.000 0.511 12 G N 0.283 109.077 108.800 -0.010 0.000 3.214 12 G HA2 0.325 4.282 3.960 -0.004 0.000 0.188 12 G HA3 0.325 4.282 3.960 -0.004 0.000 0.188 12 G C -1.739 173.154 174.900 -0.013 0.000 1.126 12 G CA -0.522 44.573 45.100 -0.009 0.000 0.796 12 G HN -0.121 nan 8.290 nan 0.000 0.631 13 P HA 0.191 nan 4.420 nan 0.000 0.231 13 P C 0.320 177.605 177.300 -0.026 0.000 1.168 13 P CA 0.023 63.113 63.100 -0.018 0.000 0.779 13 P CB 0.159 31.850 31.700 -0.016 0.000 0.844 14 V N 2.844 122.739 119.914 -0.032 0.000 2.485 14 V HA 0.104 4.222 4.120 -0.004 0.000 0.287 14 V C 0.490 176.563 176.094 -0.035 0.000 1.022 14 V CA 0.416 62.689 62.300 -0.045 0.000 1.067 14 V CB -0.454 31.336 31.823 -0.055 0.000 0.967 14 V HN 0.286 nan 8.190 nan 0.000 0.479 15 Q N 3.930 123.708 119.800 -0.037 0.000 2.522 15 Q HA 0.824 5.162 4.340 -0.004 0.000 0.285 15 Q C -0.586 175.395 176.000 -0.031 0.000 0.982 15 Q CA -0.926 54.860 55.803 -0.027 0.000 0.805 15 Q CB 2.685 31.409 28.738 -0.022 0.000 1.457 15 Q HN 0.761 nan 8.270 nan 0.000 0.394 16 G N 0.678 109.464 108.800 -0.023 0.000 2.576 16 G HA2 0.607 4.565 3.960 -0.004 0.000 0.290 16 G HA3 0.607 4.565 3.960 -0.004 0.000 0.290 16 G C -1.724 173.158 174.900 -0.028 0.000 1.442 16 G CA -0.804 44.278 45.100 -0.031 0.000 0.792 16 G HN 0.538 nan 8.290 nan 0.000 0.491 17 I N 0.993 121.531 120.570 -0.054 0.000 2.499 17 I HA 0.420 4.588 4.170 -0.004 0.000 0.288 17 I C -0.957 175.076 176.117 -0.140 0.000 1.048 17 I CA -0.842 60.413 61.300 -0.075 0.000 1.062 17 I CB 2.027 39.978 38.000 -0.082 0.000 1.238 17 I HN 0.140 nan 8.210 nan 0.000 0.426 18 I N 5.123 125.603 120.570 -0.151 0.000 2.465 18 I HA 0.377 4.545 4.170 -0.004 0.000 0.291 18 I C -0.494 175.325 176.117 -0.498 0.000 1.014 18 I CA -0.757 60.361 61.300 -0.303 0.000 1.093 18 I CB 1.585 39.503 38.000 -0.137 0.000 1.267 18 I HN 0.562 nan 8.210 nan 0.000 0.431 19 N N 5.341 123.503 118.700 -0.896 0.000 2.430 19 N HA 0.717 5.455 4.740 -0.004 0.000 0.298 19 N C -1.338 173.528 175.510 -1.073 0.000 1.130 19 N CA -0.338 52.095 53.050 -1.028 0.000 0.894 19 N CB 1.683 39.098 38.487 -1.787 0.000 1.209 19 N HN 0.244 nan 8.380 nan 0.000 0.503 20 F N -0.000 119.780 119.950 -0.283 0.000 2.565 20 F HA 0.464 4.990 4.527 -0.002 0.000 0.313 20 F C -0.006 175.903 175.800 0.181 0.000 1.091 20 F CA -0.766 57.250 58.000 0.028 0.000 0.915 20 F CB 2.035 41.052 39.000 0.028 0.000 1.208 20 F HN 0.344 nan 8.300 nan 0.000 0.453 21 E N 2.339 122.835 120.200 0.493 0.000 2.304 21 E HA 0.324 4.672 4.350 -0.004 0.000 0.277 21 E C -1.907 174.844 176.600 0.253 0.000 0.898 21 E CA -0.686 55.934 56.400 0.366 0.000 0.764 21 E CB 2.187 32.131 29.700 0.407 0.000 1.216 21 E HN 0.748 nan 8.360 nan 0.000 0.419 22 Q N 4.298 124.205 119.800 0.178 0.000 2.290 22 Q HA 0.295 4.633 4.340 -0.004 0.000 0.269 22 Q C -0.157 175.899 176.000 0.092 0.000 1.016 22 Q CA -0.457 55.424 55.803 0.129 0.000 0.754 22 Q CB 1.415 30.225 28.738 0.119 0.000 1.247 22 Q HN 0.584 nan 8.270 nan 0.000 0.451 23 K N 1.709 122.153 120.400 0.073 0.000 2.103 23 K HA -0.039 4.279 4.320 -0.004 0.000 0.204 23 K C 0.045 176.671 176.600 0.044 0.000 1.052 23 K CA 1.122 57.441 56.287 0.052 0.000 0.945 23 K CB 0.333 32.856 32.500 0.038 0.000 0.722 23 K HN 0.642 nan 8.250 nan 0.000 0.443 24 E N -0.472 119.754 120.200 0.043 0.000 2.340 24 E HA 0.152 4.499 4.350 -0.004 0.000 0.273 24 E C 0.129 176.751 176.600 0.036 0.000 0.891 24 E CA -0.390 56.031 56.400 0.035 0.000 0.757 24 E CB 1.770 31.485 29.700 0.026 0.000 1.231 24 E HN -0.062 nan 8.360 nan 0.000 0.439 25 S N 2.223 117.940 115.700 0.029 0.000 2.402 25 S HA -0.261 4.207 4.470 -0.004 0.000 0.233 25 S C 1.146 175.760 174.600 0.023 0.000 1.030 25 S CA 1.662 59.879 58.200 0.027 0.000 1.003 25 S CB -0.692 62.519 63.200 0.018 0.000 0.813 25 S HN 0.720 nan 8.310 nan 0.000 0.477 26 N N 1.712 120.423 118.700 0.019 0.000 2.280 26 N HA 0.183 4.921 4.740 -0.004 0.000 0.192 26 N C 0.663 176.188 175.510 0.024 0.000 1.109 26 N CA 0.441 53.499 53.050 0.012 0.000 0.855 26 N CB -0.097 38.393 38.487 0.005 0.000 0.974 26 N HN 0.478 nan 8.380 nan 0.000 0.482 27 G N 1.068 109.889 108.800 0.035 0.000 2.511 27 G HA2 0.527 4.485 3.960 -0.004 0.000 0.316 27 G HA3 0.527 4.485 3.960 -0.004 0.000 0.316 27 G C -2.850 172.086 174.900 0.060 0.000 1.210 27 G CA -1.285 43.840 45.100 0.042 0.000 0.969 27 G HN 0.015 nan 8.290 nan 0.000 0.492 28 P HA 0.260 nan 4.420 nan 0.000 0.272 28 P C -0.456 176.909 177.300 0.109 0.000 1.223 28 P CA -0.396 62.754 63.100 0.083 0.000 0.784 28 P CB 1.104 32.846 31.700 0.069 0.000 0.923 29 V N 3.406 123.406 119.914 0.143 0.000 2.383 29 V HA 0.205 4.323 4.120 -0.004 0.000 0.275 29 V C 0.566 176.791 176.094 0.219 0.000 1.036 29 V CA -0.453 61.965 62.300 0.197 0.000 0.889 29 V CB 0.673 32.640 31.823 0.240 0.000 0.985 29 V HN 0.412 nan 8.190 nan 0.000 0.459 30 K N 3.695 124.237 120.400 0.237 0.000 2.258 30 K HA 0.549 4.867 4.320 -0.004 0.000 0.284 30 K C -0.935 175.897 176.600 0.387 0.000 1.051 30 K CA -0.342 56.096 56.287 0.251 0.000 0.923 30 K CB 1.570 34.160 32.500 0.151 0.000 1.046 30 K HN 0.468 nan 8.250 nan 0.000 0.474 31 V N 4.405 124.498 119.914 0.299 0.000 2.409 31 V HA 0.498 4.616 4.120 -0.004 0.000 0.291 31 V C -0.925 175.314 176.094 0.240 0.000 1.020 31 V CA -0.811 61.558 62.300 0.116 0.000 0.848 31 V CB 0.416 32.276 31.823 0.062 0.000 0.990 31 V HN 0.914 nan 8.190 nan 0.000 0.430 32 W N 3.683 124.865 121.300 -0.197 0.000 3.296 32 W HA 0.923 5.581 4.660 -0.003 0.000 0.314 32 W C -0.181 176.255 176.519 -0.139 0.000 1.238 32 W CA -0.054 57.213 57.345 -0.130 0.000 1.193 32 W CB 1.426 30.838 29.460 -0.079 0.000 1.383 32 W HN 0.966 nan 8.180 nan 0.000 0.545 33 G N 1.058 109.803 108.800 -0.092 0.000 2.367 33 G HA2 0.546 4.504 3.960 -0.004 0.000 0.272 33 G HA3 0.546 4.504 3.960 -0.004 0.000 0.272 33 G C -1.183 173.665 174.900 -0.086 0.000 1.271 33 G CA -0.296 44.700 45.100 -0.174 0.000 0.893 33 G HN 1.509 nan 8.290 nan 0.000 0.485 34 S N -1.203 114.439 115.700 -0.097 0.000 2.556 34 S HA 0.819 5.287 4.470 -0.004 0.000 0.271 34 S C -1.108 173.440 174.600 -0.087 0.000 1.135 34 S CA -0.803 57.348 58.200 -0.081 0.000 0.858 34 S CB 1.967 65.139 63.200 -0.046 0.000 1.114 34 S HN 1.001 nan 8.310 nan 0.000 0.468 35 I N 1.711 122.224 120.570 -0.094 0.000 2.533 35 I HA 0.506 4.674 4.170 -0.004 0.000 0.290 35 I C -0.362 175.706 176.117 -0.081 0.000 1.056 35 I CA -0.806 60.441 61.300 -0.088 0.000 1.057 35 I CB 2.300 40.231 38.000 -0.114 0.000 1.240 35 I HN 0.867 nan 8.210 nan 0.000 0.423 36 K N 2.779 123.139 120.400 -0.066 0.000 2.313 36 K HA 0.840 5.158 4.320 -0.004 0.000 0.235 36 K C 0.625 177.187 176.600 -0.064 0.000 1.035 36 K CA -0.457 55.796 56.287 -0.058 0.000 0.868 36 K CB 1.741 34.218 32.500 -0.039 0.000 1.232 36 K HN 0.742 nan 8.250 nan 0.000 0.459 37 G N 0.048 108.817 108.800 -0.051 0.000 2.148 37 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.254 37 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.254 37 G C -0.263 174.598 174.900 -0.065 0.000 0.981 37 G CA 0.318 45.390 45.100 -0.047 0.000 0.670 37 G HN 0.346 nan 8.290 nan 0.000 0.528 38 L N 1.075 122.240 121.223 -0.098 0.000 2.375 38 L HA 0.609 4.947 4.340 -0.004 0.000 0.268 38 L C 1.464 178.326 176.870 -0.014 0.000 1.058 38 L CA -0.430 54.313 54.840 -0.162 0.000 0.803 38 L CB 1.245 43.080 42.059 -0.373 0.000 1.212 38 L HN 0.328 nan 8.230 nan 0.000 0.451 39 T N -1.893 112.727 114.554 0.109 0.000 2.918 39 T HA 0.085 4.433 4.350 -0.004 0.000 0.302 39 T C 0.028 174.872 174.700 0.239 0.000 1.045 39 T CA -0.728 61.481 62.100 0.182 0.000 1.114 39 T CB 0.961 69.944 68.868 0.191 0.000 0.965 39 T HN 0.625 nan 8.240 nan 0.000 0.540 40 E N 1.192 121.463 120.200 0.119 0.000 2.452 40 E HA 0.383 4.731 4.350 -0.004 0.000 0.261 40 E C 0.811 177.461 176.600 0.082 0.000 0.987 40 E CA 0.821 57.275 56.400 0.090 0.000 0.926 40 E CB -0.455 29.273 29.700 0.046 0.000 0.934 40 E HN 1.124 nan 8.360 nan 0.000 0.452 41 G N 2.370 111.215 108.800 0.075 0.000 2.352 41 G HA2 -0.143 3.814 3.960 -0.004 0.000 0.324 41 G HA3 -0.143 3.814 3.960 -0.004 0.000 0.324 41 G C -1.435 173.461 174.900 -0.008 0.000 1.249 41 G CA -0.575 44.530 45.100 0.009 0.000 1.053 41 G HN 0.466 nan 8.290 nan 0.000 0.492 42 L N 1.881 123.033 121.223 -0.118 0.000 2.371 42 L HA 0.622 4.960 4.340 -0.004 0.000 0.272 42 L C 0.387 177.062 176.870 -0.325 0.000 1.124 42 L CA -0.249 54.528 54.840 -0.105 0.000 0.816 42 L CB 0.915 42.939 42.059 -0.059 0.000 1.129 42 L HN 0.617 nan 8.230 nan 0.000 0.448 43 H N 1.554 120.657 119.070 0.054 0.000 2.782 43 H HA 0.335 4.888 4.556 -0.004 0.000 0.347 43 H C 0.040 175.460 175.328 0.154 0.000 1.038 43 H CA -0.743 55.364 56.048 0.098 0.000 1.255 43 H CB 1.827 31.639 29.762 0.083 0.000 1.623 43 H HN 0.735 nan 8.280 nan 0.000 0.525 44 G N 1.793 110.763 108.800 0.284 0.000 2.414 44 G HA2 0.179 4.137 3.960 -0.004 0.000 0.236 44 G HA3 0.179 4.137 3.960 -0.004 0.000 0.236 44 G C -0.955 174.232 174.900 0.479 0.000 1.293 44 G CA 0.163 45.433 45.100 0.284 0.000 0.869 44 G HN 0.359 nan 8.290 nan 0.000 0.556 45 F N 3.531 123.613 119.950 0.219 0.000 2.612 45 F HA 0.625 5.151 4.527 -0.003 0.000 0.332 45 F C 0.135 176.062 175.800 0.210 0.000 1.167 45 F CA -1.220 56.904 58.000 0.207 0.000 0.970 45 F CB 1.371 40.459 39.000 0.147 0.000 1.234 45 F HN 0.751 nan 8.300 nan 0.000 0.453 46 R N 3.727 124.195 120.500 -0.053 0.000 2.734 46 R HA 0.819 5.156 4.340 -0.004 0.000 0.271 46 R C -2.365 173.890 176.300 -0.075 0.000 1.021 46 R CA -1.105 54.984 56.100 -0.019 0.000 0.893 46 R CB 1.642 32.052 30.300 0.183 0.000 1.244 46 R HN 0.242 nan 8.270 nan 0.000 0.464 47 V N 2.210 122.121 119.914 -0.006 0.000 2.435 47 V HA 0.301 4.419 4.120 -0.004 0.000 0.290 47 V C -0.258 175.861 176.094 0.042 0.000 1.030 47 V CA -0.847 61.441 62.300 -0.020 0.000 0.881 47 V CB 1.434 33.245 31.823 -0.020 0.000 0.983 47 V HN 0.610 nan 8.190 nan 0.000 0.445 48 Q N 2.147 121.923 119.800 -0.038 0.000 2.212 48 Q HA 0.332 4.670 4.340 -0.004 0.000 0.238 48 Q C 1.036 176.939 176.000 -0.162 0.000 0.955 48 Q CA -0.481 55.278 55.803 -0.073 0.000 0.906 48 Q CB 1.535 30.212 28.738 -0.101 0.000 1.215 48 Q HN 0.842 nan 8.270 nan 0.000 0.478 49 E N 0.360 120.403 120.200 -0.262 0.000 2.072 49 E HA -0.080 4.268 4.350 -0.004 0.000 0.191 49 E C -0.413 175.905 176.600 -0.469 0.000 0.985 49 E CA 0.839 56.970 56.400 -0.448 0.000 0.801 49 E CB 0.270 29.536 29.700 -0.724 0.000 0.750 49 E HN 0.307 nan 8.360 nan 0.000 0.452 50 F N -0.732 119.165 119.950 -0.089 0.000 2.425 50 F HA 0.445 4.970 4.527 -0.003 0.000 0.331 50 F C 1.043 176.781 175.800 -0.104 0.000 1.085 50 F CA -0.951 56.994 58.000 -0.093 0.000 1.028 50 F CB 1.655 40.619 39.000 -0.061 0.000 1.177 50 F HN -0.136 nan 8.300 nan 0.000 0.487 51 G N 0.876 109.742 108.800 0.110 0.000 3.882 51 G HA2 0.085 4.043 3.960 -0.004 0.000 0.283 51 G HA3 0.085 4.043 3.960 -0.004 0.000 0.283 51 G C -0.758 174.153 174.900 0.018 0.000 1.283 51 G CA -0.179 44.931 45.100 0.016 0.000 1.402 51 G HN 0.488 nan 8.290 nan 0.000 0.618 52 D N 0.561 120.990 120.400 0.047 0.000 2.373 52 D HA 0.189 4.827 4.640 -0.004 0.000 0.227 52 D C -0.024 176.279 176.300 0.004 0.000 1.091 52 D CA -0.520 53.485 54.000 0.009 0.000 0.840 52 D CB 0.912 41.709 40.800 -0.006 0.000 1.060 52 D HN 0.003 nan 8.370 nan 0.000 0.502 53 N N 1.733 120.427 118.700 -0.010 0.000 2.338 53 N HA -0.006 4.732 4.740 -0.004 0.000 0.251 53 N C 1.333 176.834 175.510 -0.015 0.000 1.199 53 N CA 0.038 53.081 53.050 -0.012 0.000 0.879 53 N CB 0.782 39.260 38.487 -0.014 0.000 1.159 53 N HN 0.461 nan 8.380 nan 0.000 0.514 54 T N -2.773 111.770 114.554 -0.018 0.000 2.929 54 T HA -0.017 4.331 4.350 -0.004 0.000 0.271 54 T C 1.115 175.806 174.700 -0.016 0.000 1.085 54 T CA 0.897 62.985 62.100 -0.020 0.000 1.125 54 T CB 0.069 68.921 68.868 -0.027 0.000 0.874 54 T HN 0.109 nan 8.240 nan 0.000 0.494 55 A N 0.378 123.190 122.820 -0.013 0.000 2.985 55 A HA 0.747 5.065 4.320 -0.004 0.000 0.303 55 A C 1.249 178.826 177.584 -0.011 0.000 1.048 55 A CA -0.013 52.018 52.037 -0.011 0.000 1.016 55 A CB -0.717 18.277 19.000 -0.009 0.000 1.118 55 A HN 1.045 nan 8.150 nan 0.000 0.529 56 G N -0.354 108.439 108.800 -0.013 0.000 2.596 56 G HA2 -0.386 3.571 3.960 -0.004 0.000 0.295 56 G HA3 -0.386 3.571 3.960 -0.004 0.000 0.295 56 G C 1.120 176.009 174.900 -0.018 0.000 1.240 56 G CA 0.410 45.501 45.100 -0.015 0.000 0.985 56 G HN 0.933 nan 8.290 nan 0.000 0.555 57 c N 0.700 119.285 118.600 -0.025 0.000 2.500 57 c HA 0.226 4.794 4.570 -0.004 0.000 0.273 57 c C 2.984 177.058 174.090 -0.027 0.000 1.428 57 c CA 1.518 57.826 56.329 -0.035 0.000 1.766 57 c CB -1.415 41.060 42.510 -0.058 0.000 1.817 57 c HN 0.795 nan 8.230 nan 0.000 0.543 58 T N 1.139 115.684 114.554 -0.016 0.000 3.007 58 T HA -0.098 4.250 4.350 -0.004 0.000 0.270 58 T C 1.673 176.374 174.700 0.002 0.000 1.107 58 T CA 1.660 63.755 62.100 -0.008 0.000 1.118 58 T CB -0.236 68.629 68.868 -0.005 0.000 0.889 58 T HN 0.751 nan 8.240 nan 0.000 0.506 59 S N 0.244 115.947 115.700 0.006 0.000 2.554 59 S HA 0.536 5.004 4.470 -0.004 0.000 0.226 59 S C 1.865 176.502 174.600 0.061 0.000 0.980 59 S CA 0.025 58.240 58.200 0.024 0.000 0.939 59 S CB 0.133 63.338 63.200 0.007 0.000 0.832 59 S HN 0.401 nan 8.310 nan 0.000 0.486 60 A N 1.494 124.337 122.820 0.039 0.000 2.168 60 A HA 0.544 4.862 4.320 -0.004 0.000 0.215 60 A C 1.585 179.209 177.584 0.066 0.000 1.152 60 A CA 0.609 52.674 52.037 0.047 0.000 0.716 60 A CB -1.157 17.834 19.000 -0.015 0.000 0.794 60 A HN 1.451 nan 8.150 nan 0.000 0.465 61 G N -1.039 107.805 108.800 0.074 0.000 2.642 61 G HA2 -0.115 3.842 3.960 -0.004 0.000 0.231 61 G HA3 -0.115 3.842 3.960 -0.004 0.000 0.231 61 G C -2.717 172.111 174.900 -0.118 0.000 1.338 61 G CA -0.378 44.766 45.100 0.072 0.000 0.883 61 G HN 0.384 nan 8.290 nan 0.000 0.570 62 P HA 0.373 nan 4.420 nan 0.000 0.273 62 P C 0.032 177.182 177.300 -0.251 0.000 1.250 62 P CA -0.139 62.840 63.100 -0.201 0.000 0.793 62 P CB 0.058 31.680 31.700 -0.129 0.000 1.011 63 H N -0.688 118.324 119.070 -0.097 0.000 2.871 63 H HA 0.098 4.652 4.556 -0.004 0.000 0.355 63 H C -0.150 175.136 175.328 -0.070 0.000 1.092 63 H CA 0.065 56.082 56.048 -0.051 0.000 1.420 63 H CB -0.361 29.392 29.762 -0.015 0.000 1.400 63 H HN 0.280 nan 8.280 nan 0.000 0.604 64 F N 2.949 122.863 119.950 -0.059 0.000 2.487 64 F HA 0.130 4.656 4.527 -0.003 0.000 0.364 64 F C 0.052 175.782 175.800 -0.117 0.000 1.126 64 F CA -0.652 57.271 58.000 -0.129 0.000 1.135 64 F CB -0.349 38.582 39.000 -0.115 0.000 1.127 64 F HN 0.526 nan 8.300 nan 0.000 0.559 65 N N 7.489 125.939 118.700 -0.417 0.000 2.673 65 N HA 0.333 5.071 4.740 -0.004 0.000 0.265 65 N C -2.266 173.016 175.510 -0.381 0.000 1.709 65 N CA -1.534 51.248 53.050 -0.446 0.000 0.792 65 N CB 0.557 38.733 38.487 -0.519 0.000 1.286 65 N HN 0.155 nan 8.380 nan 0.000 0.506 66 P HA -0.057 nan 4.420 nan 0.000 0.217 66 P C 0.898 178.111 177.300 -0.143 0.000 1.148 66 P CA 1.072 64.011 63.100 -0.268 0.000 0.828 66 P CB 0.375 31.903 31.700 -0.286 0.000 0.783 67 L N -2.050 119.082 121.223 -0.152 0.000 2.592 67 L HA 0.140 4.478 4.340 -0.004 0.000 0.227 67 L C 0.377 177.214 176.870 -0.054 0.000 1.127 67 L CA 0.012 54.813 54.840 -0.065 0.000 0.884 67 L CB -0.593 41.445 42.059 -0.035 0.000 1.065 67 L HN -0.143 nan 8.230 nan 0.000 0.457 68 S N 0.469 116.119 115.700 -0.084 0.000 3.706 68 S HA -0.209 4.259 4.470 -0.004 0.000 0.363 68 S C 0.526 175.116 174.600 -0.015 0.000 0.999 68 S CA 0.657 58.819 58.200 -0.062 0.000 1.143 68 S CB -1.058 62.119 63.200 -0.039 0.000 0.902 68 S HN 0.517 nan 8.310 nan 0.000 0.476 69 R N 0.619 121.134 120.500 0.025 0.000 2.705 69 R HA 0.510 4.848 4.340 -0.004 0.000 0.246 69 R C 0.117 176.523 176.300 0.176 0.000 1.142 69 R CA -0.804 55.340 56.100 0.075 0.000 1.114 69 R CB 0.627 30.958 30.300 0.051 0.000 1.256 69 R HN 0.181 nan 8.270 nan 0.000 0.536 70 K N 0.348 120.796 120.400 0.079 0.000 2.154 70 K HA 0.075 4.393 4.320 -0.004 0.000 0.264 70 K C -0.600 175.869 176.600 -0.217 0.000 1.008 70 K CA -0.410 55.903 56.287 0.042 0.000 0.937 70 K CB 0.778 33.271 32.500 -0.013 0.000 1.002 70 K HN 0.482 nan 8.250 nan 0.000 0.469 71 H N -0.041 118.722 119.070 -0.512 0.000 2.897 71 H HA 0.251 4.805 4.556 -0.004 0.000 0.347 71 H C 0.075 175.156 175.328 -0.412 0.000 1.068 71 H CA 1.136 56.663 56.048 -0.869 0.000 1.426 71 H CB 0.553 29.953 29.762 -0.604 0.000 1.410 71 H HN 0.686 nan 8.280 nan 0.000 0.597 72 G N 1.859 110.060 108.800 -0.998 0.000 2.706 72 G HA2 0.481 4.438 3.960 -0.004 0.000 0.307 72 G HA3 0.481 4.438 3.960 -0.004 0.000 0.307 72 G C -0.398 174.159 174.900 -0.571 0.000 1.307 72 G CA -0.511 44.210 45.100 -0.631 0.000 0.790 72 G HN 0.892 nan 8.290 nan 0.000 0.503 73 G N -0.882 107.743 108.800 -0.293 0.000 2.504 73 G HA2 0.521 4.478 3.960 -0.004 0.000 0.288 73 G HA3 0.521 4.478 3.960 -0.004 0.000 0.288 73 G C -1.452 173.378 174.900 -0.117 0.000 1.182 73 G CA -0.975 44.022 45.100 -0.172 0.000 0.894 73 G HN 0.295 nan 8.290 nan 0.000 0.521 74 P HA -0.010 nan 4.420 nan 0.000 0.222 74 P C 1.277 178.573 177.300 -0.008 0.000 1.147 74 P CA 1.180 64.275 63.100 -0.008 0.000 0.790 74 P CB 0.269 31.993 31.700 0.039 0.000 0.780 75 K N -1.579 118.810 120.400 -0.019 0.000 2.374 75 K HA 0.087 4.405 4.320 -0.004 0.000 0.196 75 K C 0.332 176.915 176.600 -0.028 0.000 1.023 75 K CA -0.040 56.239 56.287 -0.013 0.000 1.103 75 K CB 0.089 32.585 32.500 -0.007 0.000 0.848 75 K HN 0.183 nan 8.250 nan 0.000 0.528 80 H N 0.245 119.249 119.070 -0.109 0.000 2.615 80 H HA 0.136 4.690 4.556 -0.003 0.000 0.363 80 H C 1.110 176.339 175.328 -0.165 0.000 1.148 80 H CA -0.605 55.366 56.048 -0.129 0.000 1.401 80 H CB 1.553 31.280 29.762 -0.058 0.000 1.461 80 H HN 0.299 nan 8.280 nan 0.000 0.588 81 V N 2.185 121.987 119.914 -0.187 0.000 2.469 81 V HA -0.215 3.903 4.120 -0.004 0.000 0.251 81 V C 2.274 178.347 176.094 -0.035 0.000 1.064 81 V CA 2.287 64.414 62.300 -0.289 0.000 1.066 81 V CB -0.741 30.612 31.823 -0.783 0.000 0.667 81 V HN 1.071 nan 8.190 nan 0.000 0.461 82 G N -0.798 108.048 108.800 0.077 0.000 2.712 82 G HA2 -0.076 3.882 3.960 -0.004 0.000 0.212 82 G HA3 -0.076 3.882 3.960 -0.004 0.000 0.212 82 G C 0.278 175.269 174.900 0.152 0.000 1.142 82 G CA -0.085 45.130 45.100 0.191 0.000 0.789 82 G HN 0.463 nan 8.290 nan 0.000 0.535 83 D N 0.769 121.248 120.400 0.131 0.000 2.342 83 D HA 0.144 4.782 4.640 -0.004 0.000 0.260 83 D C 0.956 177.303 176.300 0.078 0.000 1.278 83 D CA 0.165 54.226 54.000 0.101 0.000 0.910 83 D CB 1.326 42.096 40.800 -0.051 0.000 1.079 83 D HN 0.115 nan 8.370 nan 0.000 0.496 84 L N 1.618 122.910 121.223 0.115 0.000 2.769 84 L HA 0.228 4.566 4.340 -0.004 0.000 0.240 84 L C 1.484 178.487 176.870 0.222 0.000 1.163 84 L CA -0.177 54.758 54.840 0.158 0.000 0.962 84 L CB -0.093 42.049 42.059 0.138 0.000 1.258 84 L HN 0.593 nan 8.230 nan 0.000 0.513 85 G N 0.952 109.854 108.800 0.170 0.000 2.498 85 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.251 85 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.251 85 G C -0.331 174.692 174.900 0.204 0.000 1.170 85 G CA -0.486 44.702 45.100 0.146 0.000 0.944 85 G HN 0.261 nan 8.290 nan 0.000 0.567 86 N N 0.020 118.814 118.700 0.158 0.000 2.272 86 N HA 0.631 5.369 4.740 -0.004 0.000 0.305 86 N C 0.023 175.584 175.510 0.085 0.000 1.103 86 N CA 0.258 53.393 53.050 0.142 0.000 0.791 86 N CB 2.266 40.803 38.487 0.083 0.000 1.356 86 N HN 1.265 nan 8.380 nan 0.000 0.486 87 V N -1.329 118.611 119.914 0.044 0.000 2.881 87 V HA 0.735 4.853 4.120 -0.004 0.000 0.316 87 V C 0.048 176.160 176.094 0.030 0.000 1.070 87 V CA -0.435 61.831 62.300 -0.057 0.000 0.976 87 V CB 1.650 33.318 31.823 -0.259 0.000 1.038 87 V HN 0.550 nan 8.190 nan 0.000 0.446 88 T N 2.807 117.367 114.554 0.009 0.000 2.792 88 T HA 0.779 5.127 4.350 -0.004 0.000 0.280 88 T C -0.029 174.696 174.700 0.042 0.000 0.990 88 T CA 0.064 62.191 62.100 0.045 0.000 0.960 88 T CB 1.300 70.181 68.868 0.020 0.000 0.939 88 T HN 1.328 nan 8.240 nan 0.000 0.439 89 A N 3.256 126.133 122.820 0.096 0.000 2.306 89 A HA 0.674 4.992 4.320 -0.004 0.000 0.314 89 A C 0.285 177.895 177.584 0.044 0.000 1.164 89 A CA -0.874 51.196 52.037 0.056 0.000 0.822 89 A CB 0.388 19.430 19.000 0.070 0.000 1.130 89 A HN 0.868 nan 8.150 nan 0.000 0.496 90 D N 1.345 121.757 120.400 0.020 0.000 2.440 90 D HA 0.142 4.780 4.640 -0.004 0.000 0.269 90 D C 0.610 176.921 176.300 0.019 0.000 1.249 90 D CA -0.362 53.647 54.000 0.016 0.000 1.055 90 D CB 0.407 41.211 40.800 0.006 0.000 1.104 90 D HN 0.294 nan 8.370 nan 0.000 0.561 91 K N -0.904 119.504 120.400 0.014 0.000 2.442 91 K HA -0.052 4.266 4.320 -0.004 0.000 0.198 91 K C 0.209 176.816 176.600 0.011 0.000 1.042 91 K CA 0.680 56.975 56.287 0.014 0.000 0.958 91 K CB -0.079 32.426 32.500 0.010 0.000 0.766 91 K HN 0.407 nan 8.250 nan 0.000 0.474 92 D N -0.265 120.139 120.400 0.007 0.000 2.340 92 D HA 0.075 4.713 4.640 -0.004 0.000 0.217 92 D C 0.858 177.157 176.300 -0.001 0.000 1.081 92 D CA 0.305 54.306 54.000 0.002 0.000 0.842 92 D CB 0.622 41.421 40.800 -0.001 0.000 0.934 92 D HN 0.295 nan 8.370 nan 0.000 0.511 93 G N 0.504 109.306 108.800 0.003 0.000 2.147 93 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.244 93 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.244 93 G C 0.200 175.083 174.900 -0.028 0.000 1.005 93 G CA 0.202 45.298 45.100 -0.006 0.000 0.713 93 G HN 0.274 nan 8.290 nan 0.000 0.515 94 V N 0.494 120.395 119.914 -0.021 0.000 2.370 94 V HA 0.784 4.902 4.120 -0.004 0.000 0.283 94 V C 0.568 176.642 176.094 -0.034 0.000 1.023 94 V CA -0.217 62.063 62.300 -0.033 0.000 0.857 94 V CB 1.573 33.382 31.823 -0.023 0.000 0.985 94 V HN 1.125 nan 8.190 nan 0.000 0.443 95 A N 3.379 126.164 122.820 -0.058 0.000 2.288 95 A HA 0.629 4.947 4.320 -0.004 0.000 0.320 95 A C -0.463 177.075 177.584 -0.078 0.000 1.217 95 A CA -0.536 51.461 52.037 -0.066 0.000 0.840 95 A CB 0.819 19.762 19.000 -0.094 0.000 1.179 95 A HN 0.855 nan 8.150 nan 0.000 0.504 96 D N 1.747 122.113 120.400 -0.057 0.000 2.304 96 D HA 0.407 5.045 4.640 -0.004 0.000 0.250 96 D C -0.595 175.655 176.300 -0.083 0.000 1.107 96 D CA 0.286 54.257 54.000 -0.049 0.000 0.885 96 D CB 1.083 41.873 40.800 -0.018 0.000 1.192 96 D HN 0.193 nan 8.370 nan 0.000 0.436 97 V N 3.140 123.002 119.914 -0.087 0.000 2.357 97 V HA 0.478 4.596 4.120 -0.004 0.000 0.284 97 V C -0.214 175.887 176.094 0.012 0.000 1.018 97 V CA -0.629 61.598 62.300 -0.121 0.000 0.841 97 V CB 1.214 32.889 31.823 -0.245 0.000 0.991 97 V HN 0.591 nan 8.190 nan 0.000 0.437 98 S N 6.507 122.223 115.700 0.027 0.000 2.620 98 S HA 0.697 5.165 4.470 -0.004 0.000 0.244 98 S C -1.018 173.628 174.600 0.077 0.000 1.192 98 S CA -0.362 57.887 58.200 0.082 0.000 1.148 98 S CB 0.167 63.398 63.200 0.051 0.000 1.106 98 S HN 0.561 nan 8.310 nan 0.000 0.474 99 I N 2.970 123.610 120.570 0.118 0.000 2.647 99 I HA 0.495 4.663 4.170 -0.004 0.000 0.295 99 I C -0.363 175.834 176.117 0.134 0.000 1.078 99 I CA -0.662 60.713 61.300 0.126 0.000 1.048 99 I CB 2.336 40.444 38.000 0.180 0.000 1.239 99 I HN 0.511 nan 8.210 nan 0.000 0.421 100 E N 4.240 124.504 120.200 0.107 0.000 2.155 100 E HA 0.384 4.731 4.350 -0.004 0.000 0.264 100 E C -1.739 174.926 176.600 0.107 0.000 0.886 100 E CA -0.513 55.950 56.400 0.105 0.000 0.752 100 E CB 1.761 31.501 29.700 0.067 0.000 1.133 100 E HN 0.586 nan 8.360 nan 0.000 0.414 101 D N 1.683 122.160 120.400 0.129 0.000 2.646 101 D HA 0.181 4.819 4.640 -0.004 0.000 0.245 101 D C 0.030 176.400 176.300 0.116 0.000 1.099 101 D CA -0.490 53.583 54.000 0.122 0.000 0.849 101 D CB 1.481 42.369 40.800 0.146 0.000 1.448 101 D HN 0.290 nan 8.370 nan 0.000 0.489 102 S N 1.458 117.215 115.700 0.095 0.000 2.540 102 S HA 0.108 4.575 4.470 -0.004 0.000 0.218 102 S C 1.040 175.705 174.600 0.108 0.000 0.977 102 S CA -0.204 58.049 58.200 0.089 0.000 0.918 102 S CB 0.422 63.660 63.200 0.064 0.000 0.806 102 S HN 0.309 nan 8.310 nan 0.000 0.496 103 V N 2.078 122.068 119.914 0.127 0.000 2.788 103 V HA 0.310 4.428 4.120 -0.004 0.000 0.241 103 V C 1.289 177.527 176.094 0.240 0.000 1.083 103 V CA 0.393 62.799 62.300 0.176 0.000 1.103 103 V CB -0.261 31.624 31.823 0.103 0.000 0.800 103 V HN 0.689 nan 8.190 nan 0.000 0.476 104 I N -1.176 119.498 120.570 0.173 0.000 3.194 104 I HA 0.507 4.675 4.170 -0.004 0.000 0.283 104 I C 0.167 176.399 176.117 0.191 0.000 1.199 104 I CA 0.452 61.866 61.300 0.191 0.000 1.328 104 I CB 0.854 38.952 38.000 0.164 0.000 1.404 104 I HN 0.144 nan 8.210 nan 0.000 0.618 105 S N 1.721 117.524 115.700 0.172 0.000 2.588 105 S HA 0.507 4.974 4.470 -0.004 0.000 0.269 105 S C -0.241 174.402 174.600 0.072 0.000 1.157 105 S CA -0.861 57.416 58.200 0.128 0.000 0.824 105 S CB 1.455 64.737 63.200 0.135 0.000 1.126 105 S HN 0.694 nan 8.310 nan 0.000 0.464 106 L N 2.327 123.582 121.223 0.053 0.000 2.769 106 L HA 0.383 4.720 4.340 -0.004 0.000 0.240 106 L C 0.392 177.273 176.870 0.017 0.000 1.163 106 L CA -0.017 54.831 54.840 0.012 0.000 0.962 106 L CB 0.097 42.172 42.059 0.027 0.000 1.258 106 L HN 0.678 nan 8.230 nan 0.000 0.513 107 S N -1.685 114.038 115.700 0.038 0.000 2.615 107 S HA 0.824 5.292 4.470 -0.004 0.000 0.269 107 S C -0.093 174.536 174.600 0.049 0.000 1.161 107 S CA -0.115 58.105 58.200 0.033 0.000 0.817 107 S CB 2.101 65.316 63.200 0.026 0.000 1.131 107 S HN 0.322 nan 8.310 nan 0.000 0.467 108 G N 1.628 110.453 108.800 0.041 0.000 2.693 108 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.226 108 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.226 108 G C 0.139 175.092 174.900 0.088 0.000 1.354 108 G CA 0.564 45.689 45.100 0.041 0.000 0.873 108 G HN 1.379 nan 8.290 nan 0.000 0.562 109 D N -1.055 119.399 120.400 0.090 0.000 2.269 109 D HA -0.071 4.567 4.640 -0.004 0.000 0.208 109 D C 1.373 177.909 176.300 0.393 0.000 0.963 109 D CA 1.838 55.950 54.000 0.186 0.000 0.864 109 D CB -0.433 40.450 40.800 0.138 0.000 0.936 109 D HN 0.773 nan 8.370 nan 0.000 0.505 110 H N -0.694 118.463 119.070 0.144 0.000 2.519 110 H HA 0.190 4.743 4.556 -0.004 0.000 0.289 110 H C 0.257 175.749 175.328 0.272 0.000 1.040 110 H CA -0.790 55.392 56.048 0.224 0.000 1.165 110 H CB 0.273 30.098 29.762 0.103 0.000 1.462 110 H HN 0.107 nan 8.280 nan 0.000 0.555 111 C N 2.269 121.732 119.300 0.273 0.000 2.634 111 C HA 0.016 4.473 4.460 -0.004 0.000 0.418 111 C C 2.034 176.989 174.990 -0.059 0.000 1.373 111 C CA -0.117 58.956 59.018 0.091 0.000 1.756 111 C CB -1.151 26.609 27.740 0.033 0.000 2.589 111 C HN 0.676 nan 8.230 nan 0.000 0.602 112 I N 4.018 124.503 120.570 -0.142 0.000 4.018 112 I HA 0.364 4.532 4.170 -0.004 0.000 0.337 112 I C 0.472 176.394 176.117 -0.325 0.000 1.327 112 I CA -0.164 60.947 61.300 -0.315 0.000 1.100 112 I CB -0.323 37.513 38.000 -0.273 0.000 1.025 112 I HN 0.458 nan 8.210 nan 0.000 0.396 113 I N 3.769 124.194 120.570 -0.243 0.000 2.668 113 I HA 0.120 4.288 4.170 -0.004 0.000 0.285 113 I C 1.500 177.513 176.117 -0.173 0.000 1.168 113 I CA 1.511 62.689 61.300 -0.203 0.000 1.424 113 I CB 0.416 38.337 38.000 -0.131 0.000 1.377 113 I HN 0.577 nan 8.210 nan 0.000 0.560 114 G N 5.085 113.793 108.800 -0.153 0.000 2.176 114 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.253 114 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.253 114 G C 0.394 175.217 174.900 -0.129 0.000 0.979 114 G CA -0.334 44.697 45.100 -0.115 0.000 0.641 114 G HN 0.597 nan 8.290 nan 0.000 0.530 115 R N -0.204 120.177 120.500 -0.199 0.000 2.700 115 R HA 0.645 4.983 4.340 -0.004 0.000 0.253 115 R C -0.456 175.750 176.300 -0.157 0.000 1.091 115 R CA -0.346 55.626 56.100 -0.213 0.000 1.104 115 R CB 0.664 30.729 30.300 -0.392 0.000 1.202 115 R HN 0.108 nan 8.270 nan 0.000 0.532 116 T N 1.912 116.391 114.554 -0.126 0.000 2.767 116 T HA 0.253 4.601 4.350 -0.004 0.000 0.288 116 T C -0.590 174.057 174.700 -0.089 0.000 0.963 116 T CA -0.511 61.539 62.100 -0.083 0.000 1.019 116 T CB 0.735 69.573 68.868 -0.050 0.000 0.923 116 T HN 0.141 nan 8.240 nan 0.000 0.468 117 L N 5.630 126.813 121.223 -0.066 0.000 2.312 117 L HA 0.689 5.027 4.340 -0.004 0.000 0.281 117 L C -0.901 175.944 176.870 -0.040 0.000 1.070 117 L CA -0.107 54.692 54.840 -0.069 0.000 0.805 117 L CB 0.937 42.998 42.059 0.003 0.000 1.174 117 L HN 0.416 nan 8.230 nan 0.000 0.434 118 V N 5.247 125.129 119.914 -0.054 0.000 2.789 118 V HA 0.527 4.645 4.120 -0.004 0.000 0.311 118 V C -0.779 175.367 176.094 0.087 0.000 1.073 118 V CA -0.812 61.470 62.300 -0.030 0.000 0.921 118 V CB 2.037 33.794 31.823 -0.110 0.000 1.009 118 V HN 0.561 nan 8.190 nan 0.000 0.426 119 V N 4.088 124.054 119.914 0.086 0.000 2.513 119 V HA 0.605 4.723 4.120 -0.004 0.000 0.299 119 V C -0.490 175.629 176.094 0.042 0.000 1.035 119 V CA -0.192 62.230 62.300 0.204 0.000 0.889 119 V CB 1.534 33.471 31.823 0.191 0.000 0.988 119 V HN 0.925 nan 8.190 nan 0.000 0.440 120 H N 3.410 122.599 119.070 0.198 0.000 2.559 120 H HA 0.318 4.871 4.556 -0.004 0.000 0.343 120 H C 0.601 176.082 175.328 0.255 0.000 1.209 120 H CA 0.040 56.193 56.048 0.175 0.000 1.287 120 H CB 2.079 31.931 29.762 0.149 0.000 1.650 120 H HN 0.850 nan 8.280 nan 0.000 0.567 121 E N 1.125 121.517 120.200 0.320 0.000 2.072 121 E HA -0.082 4.266 4.350 -0.004 0.000 0.191 121 E C -0.331 176.393 176.600 0.206 0.000 0.985 121 E CA 1.105 57.661 56.400 0.261 0.000 0.801 121 E CB 0.402 30.197 29.700 0.158 0.000 0.750 121 E HN 0.427 nan 8.360 nan 0.000 0.452 122 K N -0.615 119.863 120.400 0.129 0.000 2.331 122 K HA 0.583 4.901 4.320 -0.004 0.000 0.238 122 K C -0.876 175.703 176.600 -0.034 0.000 1.058 122 K CA -0.636 55.640 56.287 -0.019 0.000 0.871 122 K CB 1.463 33.964 32.500 0.002 0.000 1.292 122 K HN 0.032 nan 8.250 nan 0.000 0.470 123 A N 1.135 123.910 122.820 -0.075 0.000 2.425 123 A HA 0.064 4.382 4.320 -0.004 0.000 0.249 123 A C -0.497 177.087 177.584 0.000 0.000 1.084 123 A CA 0.017 52.032 52.037 -0.036 0.000 0.781 123 A CB 0.053 19.026 19.000 -0.046 0.000 1.019 123 A HN 0.651 nan 8.150 nan 0.000 0.490 124 D N 1.262 121.681 120.400 0.032 0.000 2.317 124 D HA 0.180 4.818 4.640 -0.004 0.000 0.252 124 D C 0.385 176.719 176.300 0.057 0.000 1.174 124 D CA -0.245 53.785 54.000 0.050 0.000 0.866 124 D CB 1.006 41.869 40.800 0.105 0.000 1.127 124 D HN 0.510 nan 8.370 nan 0.000 0.467 125 D N 3.880 124.313 120.400 0.055 0.000 2.349 125 D HA -0.064 4.573 4.640 -0.004 0.000 0.224 125 D C 1.198 177.511 176.300 0.023 0.000 1.029 125 D CA -0.056 53.963 54.000 0.031 0.000 0.879 125 D CB -0.515 40.295 40.800 0.018 0.000 0.906 125 D HN 0.571 nan 8.370 nan 0.000 0.528 126 L N -1.472 119.774 121.223 0.039 0.000 4.291 126 L HA -0.220 4.118 4.340 -0.004 0.000 0.413 126 L C 1.278 178.049 176.870 -0.164 0.000 1.162 126 L CA 0.171 54.942 54.840 -0.115 0.000 0.961 126 L CB -2.172 39.834 42.059 -0.089 0.000 2.095 126 L HN 0.416 nan 8.230 nan 0.000 0.838 127 G N -0.235 108.561 108.800 -0.006 0.000 2.153 127 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.252 127 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.252 127 G C 0.597 175.482 174.900 -0.025 0.000 0.994 127 G CA 0.727 45.829 45.100 0.003 0.000 0.698 127 G HN 0.542 nan 8.290 nan 0.000 0.521 128 K N 0.083 120.471 120.400 -0.019 0.000 2.399 128 K HA 0.344 4.662 4.320 -0.004 0.000 0.204 128 K C 1.610 178.204 176.600 -0.009 0.000 1.023 128 K CA 0.179 56.453 56.287 -0.020 0.000 1.127 128 K CB 0.875 33.360 32.500 -0.026 0.000 0.856 128 K HN 0.375 nan 8.250 nan 0.000 0.514 134 S N 0.917 116.610 115.700 -0.011 0.000 2.356 134 S HA -0.112 4.356 4.470 -0.004 0.000 0.223 134 S C 1.880 176.506 174.600 0.042 0.000 1.032 134 S CA 2.361 60.567 58.200 0.009 0.000 1.005 134 S CB -0.200 63.009 63.200 0.014 0.000 0.867 134 S HN 0.383 nan 8.310 nan 0.000 0.449 135 T N -1.868 112.698 114.554 0.020 0.000 3.252 135 T HA 0.299 4.647 4.350 -0.004 0.000 0.250 135 T C 1.084 175.792 174.700 0.014 0.000 1.123 135 T CA 0.376 62.492 62.100 0.027 0.000 1.006 135 T CB 0.222 69.096 68.868 0.010 0.000 0.992 135 T HN 0.223 nan 8.240 nan 0.000 0.547 136 K N 0.679 121.043 120.400 -0.060 0.000 2.378 136 K HA 0.287 4.605 4.320 -0.004 0.000 0.222 136 K C 1.969 178.331 176.600 -0.397 0.000 1.178 136 K CA 0.574 56.792 56.287 -0.116 0.000 0.827 136 K CB -0.056 32.425 32.500 -0.032 0.000 1.412 136 K HN 0.084 nan 8.250 nan 0.000 0.443 137 T N -1.261 113.102 114.554 -0.319 0.000 3.040 137 T HA 0.251 4.598 4.350 -0.004 0.000 0.266 137 T C 0.608 175.006 174.700 -0.503 0.000 1.005 137 T CA 0.587 62.495 62.100 -0.319 0.000 0.906 137 T CB 0.022 68.894 68.868 0.006 0.000 1.082 137 T HN 0.514 nan 8.240 nan 0.000 0.531 138 G N 2.645 111.167 108.800 -0.465 0.000 2.166 138 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.260 138 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.260 138 G C 0.404 175.259 174.900 -0.076 0.000 0.986 138 G CA 0.347 45.360 45.100 -0.146 0.000 0.683 138 G HN 0.611 nan 8.290 nan 0.000 0.527 139 N N -2.205 116.441 118.700 -0.090 0.000 2.725 139 N HA -0.261 4.477 4.740 -0.004 0.000 0.249 139 N C 1.329 176.813 175.510 -0.043 0.000 1.103 139 N CA 1.495 54.518 53.050 -0.045 0.000 0.707 139 N CB -1.352 37.123 38.487 -0.020 0.000 1.043 139 N HN 1.553 nan 8.380 nan 0.000 0.553 140 A N -0.246 122.515 122.820 -0.098 0.000 2.238 140 A HA 0.455 4.773 4.320 -0.004 0.000 0.208 140 A C 1.586 179.199 177.584 0.049 0.000 1.177 140 A CA 1.498 53.483 52.037 -0.087 0.000 0.804 140 A CB -0.169 18.641 19.000 -0.317 0.000 0.823 140 A HN 1.130 nan 8.150 nan 0.000 0.482 141 G N -0.161 108.676 108.800 0.063 0.000 2.562 141 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.250 141 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.250 141 G C 0.408 175.445 174.900 0.228 0.000 1.269 141 G CA 0.312 45.484 45.100 0.120 0.000 0.919 141 G HN 1.723 nan 8.290 nan 0.000 0.574 142 S N -0.243 115.560 115.700 0.172 0.000 2.600 142 S HA 0.596 5.063 4.470 -0.004 0.000 0.265 142 S C 0.418 175.063 174.600 0.075 0.000 1.325 142 S CA 0.139 58.414 58.200 0.124 0.000 1.002 142 S CB 1.131 64.370 63.200 0.064 0.000 0.921 142 S HN 0.808 nan 8.310 nan 0.000 0.554 143 R N 1.241 121.705 120.500 -0.060 0.000 2.202 143 R HA 0.341 4.679 4.340 -0.004 0.000 0.334 143 R C 0.522 176.754 176.300 -0.113 0.000 1.036 143 R CA -0.297 55.658 56.100 -0.240 0.000 0.878 143 R CB 0.365 30.522 30.300 -0.237 0.000 1.067 143 R HN 0.639 nan 8.270 nan 0.000 0.457 144 L N 1.467 122.634 121.223 -0.094 0.000 2.162 144 L HA 0.227 4.564 4.340 -0.004 0.000 0.205 144 L C 0.834 177.677 176.870 -0.045 0.000 1.086 144 L CA 0.529 55.344 54.840 -0.040 0.000 0.778 144 L CB 0.018 42.065 42.059 -0.020 0.000 0.928 144 L HN 0.635 nan 8.230 nan 0.000 0.446 145 A N -1.007 121.780 122.820 -0.054 0.000 2.612 145 A HA 0.637 4.955 4.320 -0.004 0.000 0.293 145 A C -1.261 176.305 177.584 -0.030 0.000 1.075 145 A CA -0.451 51.566 52.037 -0.034 0.000 0.680 145 A CB 1.298 20.285 19.000 -0.021 0.000 1.279 145 A HN 0.251 nan 8.150 nan 0.000 0.411 146 c N -1.166 117.423 118.600 -0.018 0.000 3.275 146 c HA 1.028 5.596 4.570 -0.004 0.000 0.340 146 c C 0.001 174.088 174.090 -0.005 0.000 1.366 146 c CA -0.018 56.303 56.329 -0.014 0.000 1.227 146 c CB 1.159 43.646 42.510 -0.039 0.000 1.512 146 c HN 2.611 nan 8.230 nan 0.000 0.461 147 G N -0.162 108.636 108.800 -0.003 0.000 2.601 147 G HA2 0.642 4.600 3.960 -0.004 0.000 0.291 147 G HA3 0.642 4.600 3.960 -0.004 0.000 0.291 147 G C -1.703 173.189 174.900 -0.014 0.000 1.456 147 G CA -0.444 44.654 45.100 -0.003 0.000 0.804 147 G HN 1.405 nan 8.290 nan 0.000 0.499 148 V N 1.149 121.050 119.914 -0.021 0.000 2.498 148 V HA 0.313 4.431 4.120 -0.004 0.000 0.279 148 V C 0.614 176.680 176.094 -0.047 0.000 1.048 148 V CA -0.385 61.891 62.300 -0.041 0.000 0.967 148 V CB 1.245 33.045 31.823 -0.039 0.000 0.988 148 V HN 0.541 nan 8.190 nan 0.000 0.473 149 I N 4.285 124.799 120.570 -0.093 0.000 2.452 149 I HA 0.413 4.580 4.170 -0.004 0.000 0.287 149 I C 0.981 177.030 176.117 -0.112 0.000 1.079 149 I CA 0.662 61.883 61.300 -0.131 0.000 1.387 149 I CB 0.608 38.419 38.000 -0.314 0.000 1.404 149 I HN 0.755 nan 8.210 nan 0.000 0.522 150 G N 6.506 115.268 108.800 -0.063 0.000 2.473 150 G HA2 0.678 4.636 3.960 -0.004 0.000 0.321 150 G HA3 0.678 4.636 3.960 -0.004 0.000 0.321 150 G C -0.526 174.354 174.900 -0.032 0.000 1.200 150 G CA -0.827 44.246 45.100 -0.045 0.000 0.963 150 G HN 0.467 nan 8.290 nan 0.000 0.483 151 I N 0.946 121.501 120.570 -0.025 0.000 2.588 151 I HA 0.404 4.571 4.170 -0.004 0.000 0.283 151 I C 0.823 176.946 176.117 0.009 0.000 1.119 151 I CA 0.179 61.474 61.300 -0.008 0.000 1.419 151 I CB 1.171 39.166 38.000 -0.007 0.000 1.394 151 I HN 0.562 nan 8.210 nan 0.000 0.562 152 A N 5.987 128.823 122.820 0.026 0.000 2.530 152 A HA 0.780 5.098 4.320 -0.004 0.000 0.288 152 A C -0.959 176.651 177.584 0.042 0.000 1.172 152 A CA -0.652 51.405 52.037 0.032 0.000 0.733 152 A CB 1.808 20.830 19.000 0.036 0.000 1.320 152 A HN 0.722 nan 8.150 nan 0.000 0.419 153 Q N 0.000 119.826 119.800 0.043 0.000 2.315 153 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 153 Q CA 0.000 55.833 55.803 0.051 0.000 1.022 153 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481