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 1pu0_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE 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 0.000 177.621 177.584 0.061 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.035 19.000 0.059 0.000 0.831 2 T N 2.075 116.667 114.554 0.063 0.000 2.913 2 T HA 0.511 4.861 4.350 0.001 0.000 0.297 2 T C -0.015 174.741 174.700 0.093 0.000 1.029 2 T CA -0.089 62.048 62.100 0.062 0.000 1.104 2 T CB 0.687 69.581 68.868 0.045 0.000 0.964 2 T HN 0.581 nan 8.240 nan 0.000 0.532 3 K N 0.549 120.999 120.400 0.084 0.000 2.422 3 K HA 0.747 5.067 4.320 0.001 0.000 0.251 3 K C -0.854 175.792 176.600 0.078 0.000 0.933 3 K CA -0.907 55.447 56.287 0.112 0.000 0.798 3 K CB 2.565 35.132 32.500 0.111 0.000 1.238 3 K HN 0.736 nan 8.250 nan 0.000 0.428 4 A N 1.242 124.130 122.820 0.113 0.000 2.569 4 A HA 0.856 5.176 4.320 0.001 0.000 0.290 4 A C -1.651 176.031 177.584 0.164 0.000 1.136 4 A CA -0.728 51.352 52.037 0.071 0.000 0.710 4 A CB 2.057 21.011 19.000 -0.077 0.000 1.303 4 A HN 0.409 nan 8.150 nan 0.000 0.413 5 V N -1.039 118.948 119.914 0.122 0.000 3.178 5 V HA 0.692 4.812 4.120 0.001 0.000 0.302 5 V C -1.543 174.621 176.094 0.116 0.000 1.262 5 V CA -0.205 62.161 62.300 0.109 0.000 1.030 5 V CB 1.838 33.664 31.823 0.005 0.000 1.074 5 V HN 1.839 nan 8.190 nan 0.000 0.438 6 C N 4.815 124.177 119.300 0.103 0.000 2.608 6 C HA 0.783 5.244 4.460 0.001 0.000 0.325 6 C C -1.004 174.001 174.990 0.025 0.000 1.147 6 C CA -0.305 58.763 59.018 0.083 0.000 1.359 6 C CB 0.905 28.752 27.740 0.179 0.000 1.912 6 C HN 0.841 nan 8.230 nan 0.000 0.466 7 V N 7.336 127.255 119.914 0.007 0.000 2.350 7 V HA 0.382 4.502 4.120 0.001 0.000 0.276 7 V C 0.068 176.159 176.094 -0.005 0.000 1.028 7 V CA -0.178 62.118 62.300 -0.007 0.000 0.860 7 V CB 1.150 32.965 31.823 -0.012 0.000 0.990 7 V HN 0.751 nan 8.190 nan 0.000 0.453 8 L N 6.560 127.780 121.223 -0.004 0.000 2.292 8 L HA 0.628 4.969 4.340 0.001 0.000 0.284 8 L C 0.149 177.008 176.870 -0.019 0.000 1.065 8 L CA -0.197 54.639 54.840 -0.008 0.000 0.806 8 L CB 0.768 42.831 42.059 0.007 0.000 1.175 8 L HN 0.491 nan 8.230 nan 0.000 0.431 9 K N 1.951 122.336 120.400 -0.025 0.000 2.536 9 K HA 0.825 5.146 4.320 0.001 0.000 0.269 9 K C -0.425 176.156 176.600 -0.032 0.000 0.965 9 K CA -0.696 55.575 56.287 -0.027 0.000 0.860 9 K CB 2.462 34.949 32.500 -0.023 0.000 1.423 9 K HN 0.728 nan 8.250 nan 0.000 0.438 10 G N -0.131 108.651 108.800 -0.030 0.000 2.650 10 G HA2 0.213 4.173 3.960 0.001 0.000 0.310 10 G HA3 0.213 4.173 3.960 0.001 0.000 0.310 10 G C -0.665 174.221 174.900 -0.023 0.000 1.270 10 G CA -0.397 44.684 45.100 -0.032 0.000 0.810 10 G HN 0.358 nan 8.290 nan 0.000 0.493 11 D N -0.252 120.136 120.400 -0.020 0.000 2.317 11 D HA 0.137 4.777 4.640 0.001 0.000 0.211 11 D C 1.567 177.860 176.300 -0.012 0.000 0.966 11 D CA 1.180 55.172 54.000 -0.013 0.000 0.876 11 D CB 0.328 41.122 40.800 -0.009 0.000 0.927 11 D HN 0.443 nan 8.370 nan 0.000 0.519 12 G N 0.807 109.599 108.800 -0.014 0.000 2.782 12 G HA2 0.287 4.248 3.960 0.001 0.000 0.201 12 G HA3 0.287 4.248 3.960 0.001 0.000 0.201 12 G C -1.663 173.227 174.900 -0.017 0.000 1.374 12 G CA -0.471 44.622 45.100 -0.012 0.000 1.039 12 G HN -0.070 nan 8.290 nan 0.000 0.576 13 P HA 0.150 nan 4.420 nan 0.000 0.255 13 P C 0.150 177.431 177.300 -0.032 0.000 1.248 13 P CA -0.051 63.036 63.100 -0.022 0.000 0.807 13 P CB 0.264 31.952 31.700 -0.019 0.000 1.150 14 V N 1.287 121.177 119.914 -0.039 0.000 2.572 14 V HA 0.096 4.217 4.120 0.001 0.000 0.291 14 V C 0.389 176.457 176.094 -0.044 0.000 1.039 14 V CA 0.493 62.760 62.300 -0.054 0.000 1.055 14 V CB 0.162 31.942 31.823 -0.071 0.000 0.969 14 V HN 0.166 nan 8.190 nan 0.000 0.482 15 Q N 2.206 121.980 119.800 -0.044 0.000 2.377 15 Q HA 0.751 5.092 4.340 0.001 0.000 0.279 15 Q C -0.230 175.748 176.000 -0.037 0.000 1.049 15 Q CA -0.507 55.275 55.803 -0.035 0.000 0.825 15 Q CB 2.806 31.526 28.738 -0.029 0.000 1.401 15 Q HN 0.964 nan 8.270 nan 0.000 0.404 16 G N 0.835 109.617 108.800 -0.030 0.000 2.576 16 G HA2 0.652 4.612 3.960 0.001 0.000 0.290 16 G HA3 0.652 4.612 3.960 0.001 0.000 0.290 16 G C -1.773 173.106 174.900 -0.035 0.000 1.442 16 G CA -0.566 44.512 45.100 -0.035 0.000 0.792 16 G HN 0.439 nan 8.290 nan 0.000 0.491 17 I N 1.006 121.543 120.570 -0.054 0.000 2.447 17 I HA 0.422 4.593 4.170 0.001 0.000 0.287 17 I C -0.842 175.193 176.117 -0.136 0.000 1.023 17 I CA -0.804 60.450 61.300 -0.076 0.000 1.083 17 I CB 1.985 39.939 38.000 -0.077 0.000 1.245 17 I HN 0.143 nan 8.210 nan 0.000 0.434 18 I N 5.543 126.024 120.570 -0.147 0.000 2.436 18 I HA 0.356 4.526 4.170 0.001 0.000 0.289 18 I C -0.395 175.457 176.117 -0.442 0.000 1.010 18 I CA -0.611 60.510 61.300 -0.299 0.000 1.098 18 I CB 1.693 39.582 38.000 -0.186 0.000 1.266 18 I HN 0.539 nan 8.210 nan 0.000 0.434 19 N N 6.123 124.339 118.700 -0.807 0.000 2.487 19 N HA 0.566 5.306 4.740 0.001 0.000 0.292 19 N C -1.152 173.763 175.510 -0.993 0.000 1.108 19 N CA -0.163 52.306 53.050 -0.970 0.000 0.956 19 N CB 1.914 39.342 38.487 -1.766 0.000 1.176 19 N HN 0.275 nan 8.380 nan 0.000 0.484 20 F N 0.021 119.766 119.950 -0.341 0.000 2.540 20 F HA 0.373 4.900 4.527 0.000 0.000 0.317 20 F C 0.431 176.302 175.800 0.118 0.000 1.104 20 F CA -0.765 57.212 58.000 -0.037 0.000 0.913 20 F CB 2.295 41.293 39.000 -0.004 0.000 1.170 20 F HN 0.300 nan 8.300 nan 0.000 0.450 21 E N 2.469 122.944 120.200 0.459 0.000 2.321 21 E HA 0.254 4.604 4.350 0.001 0.000 0.278 21 E C -1.879 174.874 176.600 0.256 0.000 0.902 21 E CA -0.705 55.910 56.400 0.357 0.000 0.758 21 E CB 2.239 32.196 29.700 0.427 0.000 1.213 21 E HN 0.749 nan 8.360 nan 0.000 0.426 22 Q N 4.312 124.220 119.800 0.180 0.000 2.394 22 Q HA 0.260 4.600 4.340 0.001 0.000 0.261 22 Q C 0.019 176.075 176.000 0.094 0.000 1.023 22 Q CA -0.302 55.579 55.803 0.130 0.000 0.720 22 Q CB 1.081 29.887 28.738 0.113 0.000 1.241 22 Q HN 0.544 nan 8.270 nan 0.000 0.483 23 K N 1.168 121.616 120.400 0.080 0.000 2.147 23 K HA -0.053 4.268 4.320 0.001 0.000 0.205 23 K C -0.016 176.611 176.600 0.046 0.000 1.049 23 K CA 0.996 57.317 56.287 0.057 0.000 0.936 23 K CB 0.387 32.911 32.500 0.041 0.000 0.722 23 K HN 0.431 nan 8.250 nan 0.000 0.446 24 E N -0.937 119.290 120.200 0.046 0.000 2.292 24 E HA 0.042 4.392 4.350 0.001 0.000 0.272 24 E C 0.041 176.664 176.600 0.037 0.000 0.881 24 E CA -0.157 56.264 56.400 0.036 0.000 0.754 24 E CB 1.931 31.648 29.700 0.028 0.000 1.201 24 E HN -0.038 nan 8.360 nan 0.000 0.425 25 S N 2.303 118.021 115.700 0.030 0.000 2.419 25 S HA -0.169 4.301 4.470 0.001 0.000 0.233 25 S C 0.888 175.502 174.600 0.023 0.000 1.016 25 S CA 1.542 59.758 58.200 0.027 0.000 0.974 25 S CB -0.111 63.100 63.200 0.018 0.000 0.786 25 S HN 0.520 nan 8.310 nan 0.000 0.492 26 N N 1.212 119.924 118.700 0.020 0.000 2.295 26 N HA 0.274 5.014 4.740 0.001 0.000 0.221 26 N C 0.331 175.856 175.510 0.024 0.000 1.129 26 N CA 0.282 53.341 53.050 0.015 0.000 0.836 26 N CB 0.073 38.565 38.487 0.009 0.000 1.040 26 N HN 0.450 nan 8.380 nan 0.000 0.494 27 G N 0.371 109.193 108.800 0.036 0.000 2.816 27 G HA2 0.598 4.558 3.960 0.001 0.000 0.288 27 G HA3 0.598 4.558 3.960 0.001 0.000 0.288 27 G C -3.085 171.853 174.900 0.062 0.000 1.334 27 G CA -1.462 43.665 45.100 0.044 0.000 0.978 27 G HN 0.020 nan 8.290 nan 0.000 0.493 28 P HA 0.340 nan 4.420 nan 0.000 0.274 28 P C -0.514 176.852 177.300 0.110 0.000 1.231 28 P CA -0.346 62.804 63.100 0.083 0.000 0.790 28 P CB 1.496 33.238 31.700 0.070 0.000 0.951 29 V N 3.047 123.046 119.914 0.143 0.000 2.394 29 V HA 0.236 4.357 4.120 0.001 0.000 0.282 29 V C 0.654 176.878 176.094 0.216 0.000 1.031 29 V CA -0.528 61.892 62.300 0.199 0.000 0.881 29 V CB 0.816 32.786 31.823 0.245 0.000 0.982 29 V HN 0.419 nan 8.190 nan 0.000 0.451 30 K N 3.573 124.121 120.400 0.246 0.000 2.234 30 K HA 0.615 4.936 4.320 0.001 0.000 0.282 30 K C -0.995 175.848 176.600 0.405 0.000 1.039 30 K CA -0.385 56.064 56.287 0.271 0.000 0.928 30 K CB 1.649 34.263 32.500 0.190 0.000 1.039 30 K HN 0.467 nan 8.250 nan 0.000 0.470 31 V N 4.200 124.298 119.914 0.306 0.000 2.443 31 V HA 0.516 4.636 4.120 0.001 0.000 0.293 31 V C -1.056 175.161 176.094 0.205 0.000 1.021 31 V CA -0.814 61.527 62.300 0.067 0.000 0.848 31 V CB 0.303 32.105 31.823 -0.035 0.000 0.998 31 V HN 0.937 nan 8.190 nan 0.000 0.424 32 W N 3.563 124.752 121.300 -0.186 0.000 3.137 32 W HA 0.935 5.596 4.660 0.000 0.000 0.324 32 W C -0.152 176.295 176.519 -0.119 0.000 1.253 32 W CA -0.113 57.160 57.345 -0.120 0.000 1.183 32 W CB 1.274 30.689 29.460 -0.075 0.000 1.424 32 W HN 0.999 nan 8.180 nan 0.000 0.566 33 G N 0.340 109.101 108.800 -0.066 0.000 2.368 33 G HA2 0.416 4.376 3.960 0.001 0.000 0.269 33 G HA3 0.416 4.376 3.960 0.001 0.000 0.269 33 G C -1.718 173.148 174.900 -0.058 0.000 1.291 33 G CA -0.344 44.673 45.100 -0.138 0.000 0.903 33 G HN 0.946 nan 8.290 nan 0.000 0.483 34 S N -0.730 114.926 115.700 -0.073 0.000 2.538 34 S HA 0.774 5.244 4.470 0.001 0.000 0.288 34 S C -0.800 173.757 174.600 -0.071 0.000 1.108 34 S CA -0.628 57.537 58.200 -0.059 0.000 0.971 34 S CB 0.841 64.022 63.200 -0.032 0.000 1.041 34 S HN 0.635 nan 8.310 nan 0.000 0.483 35 I N 4.853 125.371 120.570 -0.085 0.000 2.436 35 I HA 0.472 4.643 4.170 0.001 0.000 0.289 35 I C -0.137 175.931 176.117 -0.082 0.000 1.010 35 I CA -0.771 60.478 61.300 -0.084 0.000 1.098 35 I CB 1.922 39.856 38.000 -0.109 0.000 1.266 35 I HN 0.570 nan 8.210 nan 0.000 0.434 36 K N 3.281 123.641 120.400 -0.067 0.000 2.313 36 K HA 0.834 5.155 4.320 0.001 0.000 0.235 36 K C 0.579 177.139 176.600 -0.067 0.000 1.035 36 K CA -0.427 55.824 56.287 -0.060 0.000 0.868 36 K CB 1.875 34.350 32.500 -0.041 0.000 1.232 36 K HN 0.725 nan 8.250 nan 0.000 0.459 37 G N 0.117 108.883 108.800 -0.056 0.000 2.141 37 G HA2 -0.204 3.756 3.960 0.001 0.000 0.242 37 G HA3 -0.204 3.756 3.960 0.001 0.000 0.242 37 G C -0.355 174.500 174.900 -0.075 0.000 0.982 37 G CA 0.174 45.241 45.100 -0.054 0.000 0.662 37 G HN 0.359 nan 8.290 nan 0.000 0.527 38 L N 1.449 122.609 121.223 -0.105 0.000 2.334 38 L HA 0.613 4.953 4.340 0.001 0.000 0.275 38 L C 1.390 178.237 176.870 -0.038 0.000 1.036 38 L CA -0.485 54.252 54.840 -0.172 0.000 0.807 38 L CB 1.590 43.444 42.059 -0.342 0.000 1.231 38 L HN 0.333 nan 8.230 nan 0.000 0.438 39 T N -1.521 113.071 114.554 0.064 0.000 2.926 39 T HA 0.084 4.434 4.350 0.001 0.000 0.307 39 T C 0.062 174.896 174.700 0.223 0.000 1.059 39 T CA -0.684 61.505 62.100 0.148 0.000 1.122 39 T CB 0.982 69.948 68.868 0.163 0.000 0.972 39 T HN 0.640 nan 8.240 nan 0.000 0.545 40 E N 0.972 121.242 120.200 0.115 0.000 2.442 40 E HA 0.409 4.759 4.350 0.001 0.000 0.262 40 E C 0.782 177.436 176.600 0.090 0.000 1.004 40 E CA 0.735 57.189 56.400 0.091 0.000 0.928 40 E CB -0.369 29.358 29.700 0.045 0.000 0.937 40 E HN 1.145 nan 8.360 nan 0.000 0.446 41 G N 2.285 111.129 108.800 0.073 0.000 2.352 41 G HA2 -0.149 3.812 3.960 0.001 0.000 0.324 41 G HA3 -0.149 3.812 3.960 0.001 0.000 0.324 41 G C -1.003 173.884 174.900 -0.022 0.000 1.249 41 G CA -0.545 44.556 45.100 0.001 0.000 1.053 41 G HN 0.554 nan 8.290 nan 0.000 0.492 42 L N 1.289 122.434 121.223 -0.131 0.000 2.350 42 L HA 0.574 4.914 4.340 0.001 0.000 0.275 42 L C 0.168 176.843 176.870 -0.326 0.000 1.099 42 L CA -0.642 54.130 54.840 -0.114 0.000 0.808 42 L CB 1.071 43.090 42.059 -0.067 0.000 1.149 42 L HN 0.561 nan 8.230 nan 0.000 0.442 43 H N 1.613 120.699 119.070 0.026 0.000 2.782 43 H HA 0.216 4.772 4.556 0.001 0.000 0.347 43 H C -0.024 175.359 175.328 0.092 0.000 1.038 43 H CA -0.654 55.434 56.048 0.066 0.000 1.255 43 H CB 2.006 31.798 29.762 0.051 0.000 1.623 43 H HN 0.768 nan 8.280 nan 0.000 0.525 44 G N 1.531 110.459 108.800 0.214 0.000 2.484 44 G HA2 0.174 4.134 3.960 0.001 0.000 0.235 44 G HA3 0.174 4.134 3.960 0.001 0.000 0.235 44 G C -0.955 174.004 174.900 0.099 0.000 1.282 44 G CA 0.198 45.370 45.100 0.121 0.000 0.857 44 G HN 0.397 nan 8.290 nan 0.000 0.571 45 F N 2.137 121.774 119.950 -0.522 0.000 2.831 45 F HA 0.468 4.995 4.527 0.000 0.000 0.346 45 F C -0.667 174.861 175.800 -0.454 0.000 1.224 45 F CA -0.929 56.874 58.000 -0.327 0.000 1.048 45 F CB 1.004 39.946 39.000 -0.096 0.000 1.339 45 F HN 0.652 nan 8.300 nan 0.000 0.514 46 H N 2.617 121.654 119.070 -0.055 0.000 2.980 46 H HA 0.687 5.243 4.556 0.001 0.000 0.367 46 H C -1.240 174.026 175.328 -0.103 0.000 1.206 46 H CA -1.395 54.567 56.048 -0.143 0.000 1.126 46 H CB 1.938 31.478 29.762 -0.370 0.000 1.838 46 H HN 0.215 nan 8.280 nan 0.000 0.552 47 V N 2.574 122.517 119.914 0.049 0.000 2.461 47 V HA 0.117 4.237 4.120 0.001 0.000 0.275 47 V C 0.227 176.396 176.094 0.126 0.000 1.047 47 V CA -0.292 62.057 62.300 0.081 0.000 0.955 47 V CB 0.103 31.960 31.823 0.058 0.000 0.988 47 V HN 0.708 nan 8.190 nan 0.000 0.471 48 H N 2.607 121.675 119.070 -0.004 0.000 2.544 48 H HA 0.252 4.809 4.556 0.001 0.000 0.342 48 H C 0.805 176.070 175.328 -0.105 0.000 1.185 48 H CA -0.520 55.533 56.048 0.009 0.000 1.264 48 H CB 2.291 32.080 29.762 0.045 0.000 1.607 48 H HN 0.730 nan 8.280 nan 0.000 0.550 49 E N 1.432 121.561 120.200 -0.119 0.000 2.072 49 E HA -0.086 4.264 4.350 0.001 0.000 0.191 49 E C -0.482 175.794 176.600 -0.540 0.000 0.985 49 E CA 0.954 57.085 56.400 -0.449 0.000 0.801 49 E CB 0.306 29.482 29.700 -0.873 0.000 0.750 49 E HN 0.231 nan 8.360 nan 0.000 0.452 50 F N -0.617 119.344 119.950 0.018 0.000 2.469 50 F HA 0.419 4.947 4.527 0.000 0.000 0.332 50 F C 0.887 176.665 175.800 -0.037 0.000 1.103 50 F CA -0.940 57.048 58.000 -0.021 0.000 0.979 50 F CB 1.856 40.858 39.000 0.002 0.000 1.137 50 F HN -0.150 nan 8.300 nan 0.000 0.463 51 G N 1.428 110.307 108.800 0.131 0.000 3.541 51 G HA2 0.115 4.075 3.960 0.001 0.000 0.253 51 G HA3 0.115 4.075 3.960 0.001 0.000 0.253 51 G C -0.779 174.148 174.900 0.045 0.000 1.017 51 G CA -0.127 44.998 45.100 0.041 0.000 1.832 51 G HN 0.485 nan 8.290 nan 0.000 0.649 52 D N 0.329 120.773 120.400 0.074 0.000 2.453 52 D HA 0.104 4.745 4.640 0.001 0.000 0.238 52 D C 0.080 176.391 176.300 0.020 0.000 1.088 52 D CA -0.551 53.470 54.000 0.035 0.000 0.854 52 D CB 0.600 41.415 40.800 0.025 0.000 1.076 52 D HN 0.232 nan 8.370 nan 0.000 0.533 53 N N 2.579 121.279 118.700 -0.000 0.000 2.273 53 N HA -0.049 4.692 4.740 0.001 0.000 0.231 53 N C 1.031 176.535 175.510 -0.011 0.000 1.134 53 N CA 0.058 53.103 53.050 -0.008 0.000 0.856 53 N CB 0.526 39.005 38.487 -0.014 0.000 1.068 53 N HN 0.406 nan 8.380 nan 0.000 0.510 54 T N -2.745 111.802 114.554 -0.012 0.000 2.915 54 T HA 0.010 4.361 4.350 0.001 0.000 0.269 54 T C 1.104 175.797 174.700 -0.013 0.000 1.071 54 T CA 0.800 62.890 62.100 -0.016 0.000 1.132 54 T CB 0.024 68.879 68.868 -0.023 0.000 0.878 54 T HN 0.167 nan 8.240 nan 0.000 0.479 55 A N 0.473 123.288 122.820 -0.009 0.000 2.956 55 A HA 0.746 5.066 4.320 0.001 0.000 0.294 55 A C 1.090 178.670 177.584 -0.006 0.000 0.993 55 A CA -0.069 51.964 52.037 -0.006 0.000 1.032 55 A CB -0.635 18.363 19.000 -0.003 0.000 1.129 55 A HN 1.175 nan 8.150 nan 0.000 0.505 56 G N -0.751 108.043 108.800 -0.011 0.000 2.601 56 G HA2 -0.305 3.655 3.960 0.001 0.000 0.252 56 G HA3 -0.305 3.655 3.960 0.001 0.000 0.252 56 G C 0.969 175.855 174.900 -0.023 0.000 1.294 56 G CA -0.088 45.002 45.100 -0.018 0.000 0.912 56 G HN 0.949 nan 8.290 nan 0.000 0.574 57 C N 0.066 119.342 119.300 -0.040 0.000 2.437 57 C HA 0.103 4.563 4.460 0.001 0.000 0.283 57 C C 3.088 178.050 174.990 -0.045 0.000 1.424 57 C CA 1.683 60.660 59.018 -0.069 0.000 1.782 57 C CB -1.687 25.984 27.740 -0.115 0.000 1.833 57 C HN 0.855 nan 8.230 nan 0.000 0.532 58 T N 1.845 116.392 114.554 -0.011 0.000 2.803 58 T HA -0.145 4.205 4.350 0.001 0.000 0.269 58 T C 1.827 176.558 174.700 0.051 0.000 1.052 58 T CA 2.003 64.117 62.100 0.023 0.000 1.136 58 T CB -0.343 68.540 68.868 0.025 0.000 0.864 58 T HN 0.785 nan 8.240 nan 0.000 0.467 59 S N 1.181 116.905 115.700 0.040 0.000 2.603 59 S HA 0.355 4.825 4.470 0.001 0.000 0.220 59 S C 2.020 176.701 174.600 0.134 0.000 0.967 59 S CA 0.299 58.537 58.200 0.064 0.000 0.920 59 S CB -0.236 62.977 63.200 0.021 0.000 0.773 59 S HN 0.488 nan 8.310 nan 0.000 0.529 60 A N 1.418 124.310 122.820 0.120 0.000 2.209 60 A HA 0.509 4.829 4.320 0.001 0.000 0.212 60 A C 1.568 179.336 177.584 0.307 0.000 1.158 60 A CA 0.540 52.682 52.037 0.176 0.000 0.742 60 A CB -1.247 17.774 19.000 0.034 0.000 0.790 60 A HN 1.274 nan 8.150 nan 0.000 0.472 61 G N -0.668 108.326 108.800 0.323 0.000 2.645 61 G HA2 -0.173 3.787 3.960 0.001 0.000 0.239 61 G HA3 -0.173 3.787 3.960 0.001 0.000 0.239 61 G C -2.510 172.563 174.900 0.289 0.000 1.331 61 G CA -0.192 45.109 45.100 0.336 0.000 0.890 61 G HN 0.468 nan 8.290 nan 0.000 0.572 62 P HA 0.291 nan 4.420 nan 0.000 0.293 62 P C -0.014 177.216 177.300 -0.117 0.000 1.304 62 P CA -0.520 62.588 63.100 0.014 0.000 0.767 62 P CB 0.242 31.877 31.700 -0.109 0.000 1.247 63 H N -0.961 117.801 119.070 -0.513 0.000 2.972 63 H HA -0.000 4.556 4.556 0.001 0.000 0.343 63 H C 0.106 175.230 175.328 -0.339 0.000 1.054 63 H CA -0.407 55.302 56.048 -0.565 0.000 1.412 63 H CB -0.051 29.427 29.762 -0.473 0.000 1.385 63 H HN 0.358 nan 8.280 nan 0.000 0.600 64 F N 3.560 123.374 119.950 -0.226 0.000 2.571 64 F HA -0.058 4.469 4.527 0.001 0.000 0.384 64 F C 0.323 176.006 175.800 -0.195 0.000 1.058 64 F CA -0.168 57.702 58.000 -0.216 0.000 1.200 64 F CB 0.184 39.085 39.000 -0.166 0.000 1.077 64 F HN 0.519 nan 8.300 nan 0.000 0.558 65 N N 8.123 126.547 118.700 -0.460 0.000 2.673 65 N HA 0.255 4.996 4.740 0.001 0.000 0.265 65 N C -2.127 173.166 175.510 -0.363 0.000 1.709 65 N CA -1.524 51.268 53.050 -0.431 0.000 0.792 65 N CB 0.534 38.794 38.487 -0.378 0.000 1.286 65 N HN 0.275 nan 8.380 nan 0.000 0.506 66 P HA -0.019 nan 4.420 nan 0.000 0.230 66 P C 0.612 177.828 177.300 -0.141 0.000 1.158 66 P CA 0.675 63.627 63.100 -0.246 0.000 0.769 66 P CB 0.510 32.066 31.700 -0.240 0.000 0.807 67 L N -0.831 120.296 121.223 -0.160 0.000 2.700 67 L HA 0.172 4.513 4.340 0.001 0.000 0.234 67 L C 0.367 177.209 176.870 -0.047 0.000 1.156 67 L CA -0.104 54.692 54.840 -0.072 0.000 0.946 67 L CB -0.588 41.436 42.059 -0.058 0.000 1.216 67 L HN -0.150 nan 8.230 nan 0.000 0.493 68 S N 0.496 116.164 115.700 -0.054 0.000 3.614 68 S HA -0.208 4.262 4.470 0.001 0.000 0.360 68 S C 0.545 175.150 174.600 0.008 0.000 1.023 68 S CA 0.765 58.951 58.200 -0.024 0.000 1.114 68 S CB -1.236 61.953 63.200 -0.018 0.000 0.907 68 S HN 0.533 nan 8.310 nan 0.000 0.470 69 R N 0.647 121.170 120.500 0.039 0.000 2.606 69 R HA 0.586 4.926 4.340 0.001 0.000 0.249 69 R C 0.437 176.784 176.300 0.077 0.000 1.127 69 R CA -0.822 55.296 56.100 0.031 0.000 1.133 69 R CB 0.719 31.009 30.300 -0.017 0.000 1.243 69 R HN 0.175 nan 8.270 nan 0.000 0.558 70 K N 0.301 120.683 120.400 -0.030 0.000 2.098 70 K HA 0.098 4.419 4.320 0.001 0.000 0.257 70 K C -0.378 175.982 176.600 -0.400 0.000 0.999 70 K CA -0.491 55.751 56.287 -0.076 0.000 0.924 70 K CB 0.613 33.081 32.500 -0.054 0.000 1.028 70 K HN 0.437 nan 8.250 nan 0.000 0.466 71 H N -0.473 118.236 119.070 -0.601 0.000 2.897 71 H HA 0.248 4.805 4.556 0.001 0.000 0.347 71 H C -0.003 175.103 175.328 -0.369 0.000 1.068 71 H CA 1.002 56.570 56.048 -0.800 0.000 1.426 71 H CB 0.545 30.086 29.762 -0.369 0.000 1.410 71 H HN 0.646 nan 8.280 nan 0.000 0.597 72 G N 1.847 110.094 108.800 -0.921 0.000 2.866 72 G HA2 0.512 4.472 3.960 0.001 0.000 0.289 72 G HA3 0.512 4.472 3.960 0.001 0.000 0.289 72 G C -0.439 174.160 174.900 -0.503 0.000 1.396 72 G CA -0.567 44.212 45.100 -0.535 0.000 0.848 72 G HN 0.887 nan 8.290 nan 0.000 0.515 73 G N -0.884 107.785 108.800 -0.219 0.000 2.504 73 G HA2 0.549 4.510 3.960 0.001 0.000 0.288 73 G HA3 0.549 4.510 3.960 0.001 0.000 0.288 73 G C -1.058 173.799 174.900 -0.072 0.000 1.182 73 G CA -1.036 44.006 45.100 -0.097 0.000 0.894 73 G HN 0.328 nan 8.290 nan 0.000 0.521 74 P HA -0.047 nan 4.420 nan 0.000 0.222 74 P C 0.984 178.285 177.300 0.001 0.000 1.147 74 P CA 1.093 64.198 63.100 0.009 0.000 0.790 74 P CB 0.301 32.034 31.700 0.054 0.000 0.780 75 K N -0.736 119.661 120.400 -0.005 0.000 2.444 75 K HA 0.066 4.386 4.320 0.001 0.000 0.193 75 K C 0.348 176.937 176.600 -0.018 0.000 1.024 75 K CA 0.052 56.337 56.287 -0.004 0.000 1.077 75 K CB -0.020 32.481 32.500 0.002 0.000 0.833 75 K HN 0.181 nan 8.250 nan 0.000 0.517 76 D N 1.131 121.508 120.400 -0.039 0.000 2.302 76 D HA -0.020 4.620 4.640 0.001 0.000 0.248 76 D C 0.905 177.176 176.300 -0.049 0.000 1.094 76 D CA 0.084 54.054 54.000 -0.051 0.000 0.897 76 D CB 1.708 42.457 40.800 -0.085 0.000 1.200 76 D HN -0.073 nan 8.370 nan 0.000 0.429 77 E N 0.998 121.175 120.200 -0.038 0.000 2.106 77 E HA -0.167 4.184 4.350 0.001 0.000 0.192 77 E C 0.143 176.712 176.600 -0.051 0.000 0.984 77 E CA 0.897 57.278 56.400 -0.033 0.000 0.806 77 E CB 0.105 29.793 29.700 -0.021 0.000 0.750 77 E HN 0.381 nan 8.360 nan 0.000 0.458 78 E N 0.729 120.890 120.200 -0.066 0.000 1.996 78 E HA 0.185 4.536 4.350 0.001 0.000 0.280 78 E C -0.766 175.743 176.600 -0.151 0.000 1.092 78 E CA -0.260 56.086 56.400 -0.090 0.000 0.862 78 E CB -0.000 29.652 29.700 -0.079 0.000 1.066 78 E HN 0.166 nan 8.360 nan 0.000 0.396 79 R N 2.050 122.449 120.500 -0.168 0.000 2.690 79 R HA 0.378 4.718 4.340 0.001 0.000 0.269 79 R C -1.001 175.183 176.300 -0.193 0.000 1.037 79 R CA -0.939 55.007 56.100 -0.257 0.000 0.877 79 R CB 0.530 30.717 30.300 -0.188 0.000 1.255 79 R HN 0.393 nan 8.270 nan 0.000 0.467 80 H N 0.208 119.202 119.070 -0.127 0.000 2.707 80 H HA 0.075 4.631 4.556 0.001 0.000 0.359 80 H C 1.155 176.364 175.328 -0.199 0.000 1.113 80 H CA -0.515 55.446 56.048 -0.145 0.000 1.422 80 H CB 1.468 31.204 29.762 -0.043 0.000 1.443 80 H HN 0.303 nan 8.280 nan 0.000 0.591 81 V N 2.512 122.289 119.914 -0.228 0.000 2.392 81 V HA -0.229 3.891 4.120 0.001 0.000 0.249 81 V C 2.307 178.347 176.094 -0.090 0.000 1.059 81 V CA 2.309 64.421 62.300 -0.314 0.000 1.051 81 V CB -0.724 30.651 31.823 -0.746 0.000 0.658 81 V HN 1.077 nan 8.190 nan 0.000 0.455 82 G N -0.601 108.193 108.800 -0.011 0.000 2.956 82 G HA2 -0.075 3.886 3.960 0.001 0.000 0.207 82 G HA3 -0.075 3.886 3.960 0.001 0.000 0.207 82 G C 0.127 175.077 174.900 0.084 0.000 1.162 82 G CA -0.072 45.085 45.100 0.094 0.000 0.796 82 G HN 0.449 nan 8.290 nan 0.000 0.527 83 D N 0.756 121.208 120.400 0.087 0.000 2.402 83 D HA 0.209 4.849 4.640 0.001 0.000 0.235 83 D C 1.158 177.539 176.300 0.136 0.000 1.226 83 D CA -0.029 54.049 54.000 0.130 0.000 0.918 83 D CB 1.166 41.943 40.800 -0.038 0.000 1.043 83 D HN 0.122 nan 8.370 nan 0.000 0.506 84 L N 1.285 122.625 121.223 0.195 0.000 2.667 84 L HA 0.251 4.591 4.340 0.001 0.000 0.232 84 L C 1.520 178.530 176.870 0.234 0.000 1.138 84 L CA -0.207 54.751 54.840 0.197 0.000 0.921 84 L CB -0.259 41.924 42.059 0.207 0.000 1.180 84 L HN 0.540 nan 8.230 nan 0.000 0.487 85 G N 0.873 109.813 108.800 0.233 0.000 2.498 85 G HA2 -0.243 3.718 3.960 0.001 0.000 0.251 85 G HA3 -0.243 3.718 3.960 0.001 0.000 0.251 85 G C -0.303 174.709 174.900 0.188 0.000 1.170 85 G CA -0.471 44.745 45.100 0.194 0.000 0.944 85 G HN 0.255 nan 8.290 nan 0.000 0.567 86 N N 0.052 118.831 118.700 0.132 0.000 2.335 86 N HA 0.647 5.387 4.740 0.001 0.000 0.304 86 N C 0.043 175.561 175.510 0.012 0.000 1.135 86 N CA 0.281 53.385 53.050 0.091 0.000 0.817 86 N CB 2.203 40.727 38.487 0.062 0.000 1.294 86 N HN 1.274 nan 8.380 nan 0.000 0.497 87 V N -1.630 118.254 119.914 -0.051 0.000 2.881 87 V HA 0.715 4.836 4.120 0.001 0.000 0.316 87 V C -0.020 176.058 176.094 -0.027 0.000 1.070 87 V CA -0.501 61.708 62.300 -0.153 0.000 0.976 87 V CB 1.639 33.211 31.823 -0.419 0.000 1.038 87 V HN 0.547 nan 8.190 nan 0.000 0.446 88 T N 2.963 117.497 114.554 -0.033 0.000 2.770 88 T HA 0.755 5.105 4.350 0.001 0.000 0.283 88 T C 0.055 174.765 174.700 0.017 0.000 0.988 88 T CA 0.099 62.209 62.100 0.017 0.000 0.957 88 T CB 1.211 70.079 68.868 0.000 0.000 0.930 88 T HN 1.322 nan 8.240 nan 0.000 0.443 89 A N 3.508 126.373 122.820 0.075 0.000 2.331 89 A HA 0.599 4.919 4.320 0.001 0.000 0.283 89 A C 0.394 177.997 177.584 0.032 0.000 1.142 89 A CA -0.843 51.218 52.037 0.039 0.000 0.812 89 A CB 0.156 19.193 19.000 0.062 0.000 1.074 89 A HN 0.881 nan 8.150 nan 0.000 0.497 90 D N 1.334 121.739 120.400 0.009 0.000 2.440 90 D HA 0.108 4.748 4.640 0.001 0.000 0.269 90 D C 1.100 177.407 176.300 0.012 0.000 1.249 90 D CA -0.167 53.838 54.000 0.008 0.000 1.055 90 D CB 0.399 41.199 40.800 -0.001 0.000 1.104 90 D HN 0.505 nan 8.370 nan 0.000 0.561 91 K N -0.785 119.620 120.400 0.009 0.000 2.439 91 K HA -0.085 4.235 4.320 0.001 0.000 0.197 91 K C -0.086 176.518 176.600 0.007 0.000 1.041 91 K CA 0.749 57.042 56.287 0.010 0.000 0.970 91 K CB -0.134 32.370 32.500 0.008 0.000 0.773 91 K HN 0.273 nan 8.250 nan 0.000 0.479 92 D N 0.915 121.316 120.400 0.002 0.000 2.349 92 D HA 0.042 4.682 4.640 0.001 0.000 0.224 92 D C 0.913 177.210 176.300 -0.006 0.000 1.029 92 D CA 0.956 54.955 54.000 -0.002 0.000 0.879 92 D CB 0.609 41.407 40.800 -0.004 0.000 0.906 92 D HN 0.554 nan 8.370 nan 0.000 0.528 93 G N 0.328 109.125 108.800 -0.004 0.000 2.157 93 G HA2 -0.255 3.705 3.960 0.001 0.000 0.248 93 G HA3 -0.255 3.705 3.960 0.001 0.000 0.248 93 G C 0.196 175.077 174.900 -0.033 0.000 0.979 93 G CA 0.084 45.175 45.100 -0.014 0.000 0.650 93 G HN 0.283 nan 8.290 nan 0.000 0.529 94 V N 0.672 120.569 119.914 -0.028 0.000 2.495 94 V HA 0.806 4.926 4.120 0.001 0.000 0.298 94 V C 0.480 176.547 176.094 -0.044 0.000 1.031 94 V CA -0.297 61.979 62.300 -0.040 0.000 0.871 94 V CB 1.767 33.573 31.823 -0.029 0.000 0.988 94 V HN 1.151 nan 8.190 nan 0.000 0.432 95 A N 3.187 125.965 122.820 -0.070 0.000 2.280 95 A HA 0.522 4.842 4.320 0.001 0.000 0.320 95 A C -0.242 177.290 177.584 -0.086 0.000 1.366 95 A CA -0.538 51.449 52.037 -0.084 0.000 0.938 95 A CB 0.010 18.931 19.000 -0.133 0.000 1.157 95 A HN 0.774 nan 8.150 nan 0.000 0.536 96 D N 2.957 123.322 120.400 -0.058 0.000 2.422 96 D HA 0.239 4.880 4.640 0.001 0.000 0.227 96 D C -0.085 176.185 176.300 -0.049 0.000 1.190 96 D CA 0.346 54.323 54.000 -0.039 0.000 0.905 96 D CB 1.258 42.050 40.800 -0.013 0.000 1.034 96 D HN 0.212 nan 8.370 nan 0.000 0.507 97 V N 1.906 121.776 119.914 -0.072 0.000 2.530 97 V HA 0.291 4.412 4.120 0.001 0.000 0.282 97 V C 0.612 176.717 176.094 0.018 0.000 1.048 97 V CA -0.011 62.227 62.300 -0.102 0.000 0.997 97 V CB 1.469 33.161 31.823 -0.218 0.000 0.987 97 V HN 0.451 nan 8.190 nan 0.000 0.477 98 S N 5.855 121.565 115.700 0.016 0.000 2.680 98 S HA 0.689 5.159 4.470 0.001 0.000 0.262 98 S C -1.174 173.461 174.600 0.058 0.000 1.138 98 S CA -0.442 57.804 58.200 0.077 0.000 1.072 98 S CB 0.315 63.546 63.200 0.050 0.000 1.097 98 S HN 0.559 nan 8.310 nan 0.000 0.468 99 I N 3.018 123.646 120.570 0.096 0.000 2.769 99 I HA 0.531 4.702 4.170 0.001 0.000 0.298 99 I C -0.656 175.532 176.117 0.118 0.000 1.128 99 I CA -0.632 60.729 61.300 0.101 0.000 1.031 99 I CB 2.392 40.474 38.000 0.137 0.000 1.235 99 I HN 0.604 nan 8.210 nan 0.000 0.423 100 E N 3.653 123.914 120.200 0.101 0.000 2.248 100 E HA 0.462 4.812 4.350 0.001 0.000 0.267 100 E C -1.996 174.669 176.600 0.109 0.000 0.877 100 E CA -0.517 55.947 56.400 0.107 0.000 0.759 100 E CB 2.486 32.230 29.700 0.074 0.000 1.182 100 E HN 0.581 nan 8.360 nan 0.000 0.418 101 D N 1.472 121.949 120.400 0.128 0.000 2.819 101 D HA 0.312 4.952 4.640 0.001 0.000 0.232 101 D C -0.694 175.674 176.300 0.114 0.000 1.160 101 D CA -0.450 53.621 54.000 0.119 0.000 0.858 101 D CB 2.121 43.006 40.800 0.141 0.000 1.610 101 D HN 0.212 nan 8.370 nan 0.000 0.481 102 S N 1.188 116.944 115.700 0.094 0.000 2.554 102 S HA 0.115 4.585 4.470 0.001 0.000 0.226 102 S C 1.160 175.825 174.600 0.108 0.000 0.980 102 S CA -0.240 58.014 58.200 0.090 0.000 0.939 102 S CB 0.580 63.819 63.200 0.066 0.000 0.832 102 S HN 0.401 nan 8.310 nan 0.000 0.486 103 V N 1.861 121.846 119.914 0.118 0.000 2.795 103 V HA 0.250 4.371 4.120 0.001 0.000 0.243 103 V C 0.952 177.167 176.094 0.201 0.000 1.069 103 V CA 0.290 62.684 62.300 0.156 0.000 1.089 103 V CB -0.273 31.597 31.823 0.078 0.000 0.756 103 V HN 0.528 nan 8.190 nan 0.000 0.471 104 I N -1.123 119.537 120.570 0.150 0.000 3.004 104 I HA 0.533 4.703 4.170 0.001 0.000 0.287 104 I C 0.144 176.369 176.117 0.179 0.000 1.144 104 I CA 0.490 61.892 61.300 0.170 0.000 1.353 104 I CB 0.896 38.991 38.000 0.159 0.000 1.417 104 I HN 0.091 nan 8.210 nan 0.000 0.602 105 S N 2.659 118.460 115.700 0.168 0.000 2.607 105 S HA 0.567 5.038 4.470 0.001 0.000 0.273 105 S C -0.156 174.481 174.600 0.063 0.000 1.148 105 S CA -0.896 57.378 58.200 0.122 0.000 0.833 105 S CB 1.599 64.875 63.200 0.127 0.000 1.130 105 S HN 0.701 nan 8.310 nan 0.000 0.470 106 L N 2.377 123.626 121.223 0.043 0.000 2.700 106 L HA 0.384 4.725 4.340 0.001 0.000 0.234 106 L C 0.285 177.157 176.870 0.004 0.000 1.156 106 L CA -0.102 54.735 54.840 -0.004 0.000 0.946 106 L CB 0.053 42.114 42.059 0.002 0.000 1.216 106 L HN 0.662 nan 8.230 nan 0.000 0.493 107 S N -1.784 113.932 115.700 0.027 0.000 2.596 107 S HA 0.832 5.302 4.470 0.001 0.000 0.270 107 S C -0.053 174.570 174.600 0.038 0.000 1.155 107 S CA -0.133 58.081 58.200 0.023 0.000 0.827 107 S CB 2.163 65.373 63.200 0.018 0.000 1.130 107 S HN 0.334 nan 8.310 nan 0.000 0.467 108 G N 1.652 110.471 108.800 0.032 0.000 2.593 108 G HA2 -0.193 3.767 3.960 0.001 0.000 0.237 108 G HA3 -0.193 3.767 3.960 0.001 0.000 0.237 108 G C -0.001 174.948 174.900 0.081 0.000 1.312 108 G CA 0.611 45.731 45.100 0.035 0.000 0.896 108 G HN 0.799 nan 8.290 nan 0.000 0.574 109 D N -0.356 120.095 120.400 0.086 0.000 2.149 109 D HA -0.032 4.608 4.640 0.001 0.000 0.198 109 D C 1.822 178.357 176.300 0.393 0.000 0.990 109 D CA 1.680 55.787 54.000 0.178 0.000 0.839 109 D CB -0.235 40.638 40.800 0.121 0.000 0.948 109 D HN 0.620 nan 8.370 nan 0.000 0.460 110 H N -1.146 118.006 119.070 0.135 0.000 2.517 110 H HA 0.191 4.747 4.556 0.001 0.000 0.282 110 H C 0.305 175.788 175.328 0.259 0.000 1.023 110 H CA -0.827 55.343 56.048 0.204 0.000 1.169 110 H CB 0.298 30.116 29.762 0.093 0.000 1.454 110 H HN 0.051 nan 8.280 nan 0.000 0.556 111 C N 2.339 121.797 119.300 0.265 0.000 2.634 111 C HA 0.023 4.484 4.460 0.001 0.000 0.418 111 C C 2.028 176.983 174.990 -0.059 0.000 1.373 111 C CA -0.186 58.883 59.018 0.085 0.000 1.756 111 C CB -1.195 26.558 27.740 0.021 0.000 2.589 111 C HN 0.666 nan 8.230 nan 0.000 0.602 112 I N 5.069 125.557 120.570 -0.136 0.000 3.956 112 I HA 0.318 4.488 4.170 0.001 0.000 0.333 112 I C 0.288 176.211 176.117 -0.324 0.000 1.302 112 I CA -0.265 60.855 61.300 -0.301 0.000 1.122 112 I CB -0.448 37.403 38.000 -0.248 0.000 1.013 112 I HN 0.356 nan 8.210 nan 0.000 0.405 113 I N 3.689 124.110 120.570 -0.248 0.000 2.752 113 I HA 0.099 4.269 4.170 0.001 0.000 0.289 113 I C 1.576 177.582 176.117 -0.184 0.000 1.197 113 I CA 1.382 62.557 61.300 -0.208 0.000 1.432 113 I CB -0.383 37.535 38.000 -0.138 0.000 1.359 113 I HN 0.611 nan 8.210 nan 0.000 0.571 114 G N 6.017 114.724 108.800 -0.156 0.000 2.179 114 G HA2 -0.256 3.705 3.960 0.001 0.000 0.260 114 G HA3 -0.256 3.705 3.960 0.001 0.000 0.260 114 G C 0.619 175.440 174.900 -0.132 0.000 0.977 114 G CA -0.092 44.938 45.100 -0.118 0.000 0.641 114 G HN 0.597 nan 8.290 nan 0.000 0.533 115 R N -0.473 119.907 120.500 -0.200 0.000 2.719 115 R HA 0.692 5.033 4.340 0.001 0.000 0.233 115 R C -0.486 175.737 176.300 -0.127 0.000 1.257 115 R CA -0.267 55.712 56.100 -0.201 0.000 1.109 115 R CB 0.649 30.719 30.300 -0.384 0.000 1.447 115 R HN 0.118 nan 8.270 nan 0.000 0.537 116 T N 1.574 116.082 114.554 -0.076 0.000 2.797 116 T HA 0.298 4.648 4.350 0.001 0.000 0.279 116 T C -0.899 173.784 174.700 -0.029 0.000 0.991 116 T CA -0.603 61.471 62.100 -0.044 0.000 0.979 116 T CB 1.148 70.001 68.868 -0.026 0.000 0.943 116 T HN 0.147 nan 8.240 nan 0.000 0.444 117 L N 5.170 126.366 121.223 -0.044 0.000 2.305 117 L HA 0.674 5.014 4.340 0.001 0.000 0.281 117 L C -0.946 175.868 176.870 -0.094 0.000 1.085 117 L CA -0.061 54.738 54.840 -0.069 0.000 0.813 117 L CB 0.753 42.799 42.059 -0.021 0.000 1.157 117 L HN 0.427 nan 8.230 nan 0.000 0.436 118 V N 5.606 125.449 119.914 -0.118 0.000 2.709 118 V HA 0.535 4.655 4.120 0.001 0.000 0.308 118 V C -0.676 175.382 176.094 -0.061 0.000 1.062 118 V CA -0.778 61.422 62.300 -0.165 0.000 0.901 118 V CB 1.952 33.545 31.823 -0.384 0.000 1.003 118 V HN 0.568 nan 8.190 nan 0.000 0.425 119 V N 4.457 124.351 119.914 -0.033 0.000 2.513 119 V HA 0.636 4.756 4.120 0.001 0.000 0.299 119 V C -0.638 175.443 176.094 -0.023 0.000 1.035 119 V CA -0.179 62.190 62.300 0.115 0.000 0.889 119 V CB 1.660 33.582 31.823 0.166 0.000 0.988 119 V HN 0.931 nan 8.190 nan 0.000 0.440 120 H N 3.221 122.388 119.070 0.162 0.000 2.676 120 H HA 0.351 4.908 4.556 0.001 0.000 0.352 120 H C 0.546 176.031 175.328 0.261 0.000 1.193 120 H CA -0.099 56.059 56.048 0.184 0.000 1.243 120 H CB 2.213 32.102 29.762 0.212 0.000 1.751 120 H HN 0.844 nan 8.280 nan 0.000 0.567 121 E N 1.155 121.566 120.200 0.351 0.000 2.051 121 E HA -0.107 4.243 4.350 0.001 0.000 0.192 121 E C -0.341 176.401 176.600 0.237 0.000 0.991 121 E CA 1.250 57.818 56.400 0.280 0.000 0.799 121 E CB 0.356 30.167 29.700 0.184 0.000 0.748 121 E HN 0.433 nan 8.360 nan 0.000 0.449 122 K N -0.622 119.873 120.400 0.159 0.000 2.313 122 K HA 0.573 4.893 4.320 0.001 0.000 0.235 122 K C -0.682 175.912 176.600 -0.010 0.000 1.035 122 K CA -0.613 55.683 56.287 0.014 0.000 0.868 122 K CB 1.457 33.974 32.500 0.028 0.000 1.232 122 K HN 0.039 nan 8.250 nan 0.000 0.459 123 A N 1.112 123.896 122.820 -0.061 0.000 2.483 123 A HA 0.003 4.323 4.320 0.001 0.000 0.238 123 A C -0.248 177.361 177.584 0.041 0.000 1.070 123 A CA 0.063 52.088 52.037 -0.021 0.000 0.770 123 A CB -0.003 18.978 19.000 -0.032 0.000 1.008 123 A HN 0.682 nan 8.150 nan 0.000 0.497 124 D N 0.957 121.413 120.400 0.093 0.000 2.312 124 D HA 0.151 4.791 4.640 0.001 0.000 0.252 124 D C 0.169 176.548 176.300 0.131 0.000 1.150 124 D CA -0.193 53.903 54.000 0.160 0.000 0.870 124 D CB 1.008 41.992 40.800 0.305 0.000 1.153 124 D HN 0.519 nan 8.370 nan 0.000 0.457 125 D N 3.839 124.306 120.400 0.112 0.000 2.328 125 D HA -0.037 4.603 4.640 0.001 0.000 0.226 125 D C 1.148 177.507 176.300 0.100 0.000 1.066 125 D CA -0.168 53.880 54.000 0.081 0.000 0.861 125 D CB -0.559 40.270 40.800 0.048 0.000 0.912 125 D HN 0.554 nan 8.370 nan 0.000 0.521 126 L N -1.085 120.238 121.223 0.166 0.000 4.040 126 L HA -0.231 4.109 4.340 0.001 0.000 0.410 126 L C 1.288 178.185 176.870 0.046 0.000 1.187 126 L CA 0.232 55.128 54.840 0.093 0.000 0.956 126 L CB -2.117 39.965 42.059 0.038 0.000 2.022 126 L HN 0.438 nan 8.230 nan 0.000 0.897 127 G N -0.478 108.420 108.800 0.163 0.000 2.159 127 G HA2 -0.313 3.647 3.960 0.001 0.000 0.256 127 G HA3 -0.313 3.647 3.960 0.001 0.000 0.256 127 G C 0.523 175.445 174.900 0.037 0.000 0.977 127 G CA 0.577 45.745 45.100 0.113 0.000 0.652 127 G HN 0.510 nan 8.290 nan 0.000 0.531 128 K N 0.178 120.598 120.400 0.034 0.000 2.498 128 K HA 0.380 4.701 4.320 0.001 0.000 0.207 128 K C 1.993 178.601 176.600 0.014 0.000 1.033 128 K CA 0.316 56.612 56.287 0.014 0.000 1.138 128 K CB 0.631 33.137 32.500 0.010 0.000 0.860 128 K HN 0.260 nan 8.250 nan 0.000 0.490 129 G N 0.163 108.973 108.800 0.017 0.000 2.777 129 G HA2 0.071 4.031 3.960 0.001 0.000 0.211 129 G HA3 0.071 4.031 3.960 0.001 0.000 0.211 129 G C 1.048 175.950 174.900 0.003 0.000 1.149 129 G CA 0.350 45.456 45.100 0.010 0.000 0.785 129 G HN 0.384 nan 8.290 nan 0.000 0.536 130 G N 0.260 109.061 108.800 0.002 0.000 2.189 130 G HA2 -0.319 3.641 3.960 0.001 0.000 0.267 130 G HA3 -0.319 3.641 3.960 0.001 0.000 0.267 130 G C 0.362 175.260 174.900 -0.004 0.000 0.975 130 G CA 0.644 45.743 45.100 -0.002 0.000 0.644 130 G HN 0.986 nan 8.290 nan 0.000 0.537 131 N N -0.264 118.433 118.700 -0.006 0.000 2.525 131 N HA 0.481 5.221 4.740 0.001 0.000 0.288 131 N C 0.963 176.466 175.510 -0.013 0.000 1.242 131 N CA -0.339 52.706 53.050 -0.008 0.000 0.905 131 N CB 0.548 39.030 38.487 -0.009 0.000 1.258 131 N HN 0.267 nan 8.380 nan 0.000 0.551 132 E N -0.553 119.639 120.200 -0.014 0.000 2.110 132 E HA -0.237 4.113 4.350 0.001 0.000 0.193 132 E C 0.744 177.326 176.600 -0.030 0.000 0.988 132 E CA 1.252 57.641 56.400 -0.018 0.000 0.804 132 E CB -0.027 29.664 29.700 -0.016 0.000 0.745 132 E HN 0.753 nan 8.360 nan 0.000 0.458 133 E N 1.273 121.452 120.200 -0.035 0.000 2.150 133 E HA -0.150 4.200 4.350 0.001 0.000 0.193 133 E C 2.031 178.582 176.600 -0.081 0.000 0.985 133 E CA 1.083 57.447 56.400 -0.059 0.000 0.814 133 E CB -0.178 29.494 29.700 -0.046 0.000 0.752 133 E HN 0.100 nan 8.360 nan 0.000 0.466 134 S N -0.854 114.816 115.700 -0.050 0.000 2.383 134 S HA -0.176 4.294 4.470 0.001 0.000 0.229 134 S C 1.959 176.545 174.600 -0.023 0.000 1.030 134 S CA 2.017 60.196 58.200 -0.036 0.000 1.002 134 S CB -0.746 62.454 63.200 0.001 0.000 0.829 134 S HN 0.608 nan 8.310 nan 0.000 0.467 135 T N -1.813 112.729 114.554 -0.020 0.000 3.118 135 T HA 0.196 4.546 4.350 0.001 0.000 0.260 135 T C 1.434 176.137 174.700 0.005 0.000 1.139 135 T CA 0.525 62.627 62.100 0.003 0.000 1.085 135 T CB -0.066 68.799 68.868 -0.005 0.000 0.934 135 T HN 0.415 nan 8.240 nan 0.000 0.518 136 K N 0.649 120.998 120.400 -0.086 0.000 2.312 136 K HA 0.122 4.442 4.320 0.001 0.000 0.206 136 K C 2.175 178.501 176.600 -0.456 0.000 1.121 136 K CA 1.136 57.336 56.287 -0.145 0.000 0.923 136 K CB 0.467 32.877 32.500 -0.149 0.000 1.162 136 K HN 0.447 nan 8.250 nan 0.000 0.478 137 T N -3.466 110.759 114.554 -0.548 0.000 3.004 137 T HA 0.230 4.581 4.350 0.001 0.000 0.266 137 T C 1.204 175.446 174.700 -0.764 0.000 0.986 137 T CA 0.462 62.114 62.100 -0.746 0.000 0.902 137 T CB 1.078 69.734 68.868 -0.354 0.000 1.118 137 T HN 0.317 nan 8.240 nan 0.000 0.522 138 G N 2.599 111.018 108.800 -0.636 0.000 2.148 138 G HA2 -0.327 3.633 3.960 0.001 0.000 0.254 138 G HA3 -0.327 3.633 3.960 0.001 0.000 0.254 138 G C 0.373 175.219 174.900 -0.091 0.000 0.981 138 G CA 0.074 45.035 45.100 -0.231 0.000 0.670 138 G HN 0.651 nan 8.290 nan 0.000 0.528 139 N N -2.065 116.563 118.700 -0.119 0.000 2.735 139 N HA -0.252 4.489 4.740 0.001 0.000 0.248 139 N C 1.297 176.789 175.510 -0.030 0.000 1.083 139 N CA 1.424 54.442 53.050 -0.054 0.000 0.703 139 N CB -1.326 37.148 38.487 -0.022 0.000 1.005 139 N HN 1.565 nan 8.380 nan 0.000 0.550 140 A N -0.244 122.536 122.820 -0.068 0.000 2.251 140 A HA 0.469 4.790 4.320 0.001 0.000 0.209 140 A C 1.552 179.178 177.584 0.069 0.000 1.187 140 A CA 1.501 53.514 52.037 -0.040 0.000 0.823 140 A CB -0.059 18.828 19.000 -0.188 0.000 0.846 140 A HN 1.137 nan 8.150 nan 0.000 0.486 141 G N -0.176 108.676 108.800 0.086 0.000 2.562 141 G HA2 -0.124 3.836 3.960 0.001 0.000 0.250 141 G HA3 -0.124 3.836 3.960 0.001 0.000 0.250 141 G C 0.426 175.497 174.900 0.285 0.000 1.269 141 G CA 0.338 45.528 45.100 0.151 0.000 0.919 141 G HN 1.751 nan 8.290 nan 0.000 0.574 142 S N -0.265 115.565 115.700 0.218 0.000 2.624 142 S HA 0.603 5.073 4.470 0.001 0.000 0.263 142 S C 0.468 175.171 174.600 0.172 0.000 1.287 142 S CA 0.184 58.494 58.200 0.183 0.000 0.990 142 S CB 1.023 64.284 63.200 0.101 0.000 0.950 142 S HN 0.827 nan 8.310 nan 0.000 0.561 143 R N 1.418 121.932 120.500 0.022 0.000 2.205 143 R HA 0.328 4.669 4.340 0.001 0.000 0.342 143 R C 0.459 176.700 176.300 -0.098 0.000 1.058 143 R CA -0.273 55.721 56.100 -0.177 0.000 0.904 143 R CB 0.253 30.431 30.300 -0.204 0.000 1.089 143 R HN 0.634 nan 8.270 nan 0.000 0.471 144 L N 1.389 122.561 121.223 -0.084 0.000 2.209 144 L HA 0.194 4.534 4.340 0.001 0.000 0.207 144 L C 0.837 177.670 176.870 -0.061 0.000 1.094 144 L CA 0.537 55.350 54.840 -0.044 0.000 0.790 144 L CB 0.040 42.083 42.059 -0.027 0.000 0.932 144 L HN 0.626 nan 8.230 nan 0.000 0.447 145 A N -0.966 121.803 122.820 -0.084 0.000 2.604 145 A HA 0.605 4.925 4.320 0.001 0.000 0.295 145 A C -1.198 176.336 177.584 -0.084 0.000 1.067 145 A CA -0.549 51.447 52.037 -0.068 0.000 0.683 145 A CB 1.286 20.258 19.000 -0.047 0.000 1.281 145 A HN 0.221 nan 8.150 nan 0.000 0.407 146 C N -0.667 118.591 119.300 -0.070 0.000 3.321 146 C HA 1.053 5.514 4.460 0.001 0.000 0.329 146 C C 0.040 175.003 174.990 -0.045 0.000 1.394 146 C CA 0.072 59.044 59.018 -0.077 0.000 1.291 146 C CB 1.220 28.886 27.740 -0.124 0.000 1.606 146 C HN 2.502 nan 8.230 nan 0.000 0.463 147 G N 0.200 108.978 108.800 -0.037 0.000 2.703 147 G HA2 0.616 4.576 3.960 0.001 0.000 0.294 147 G HA3 0.616 4.576 3.960 0.001 0.000 0.294 147 G C -1.643 173.242 174.900 -0.025 0.000 1.451 147 G CA -0.470 44.616 45.100 -0.022 0.000 0.869 147 G HN 1.284 nan 8.290 nan 0.000 0.516 148 V N 1.455 121.353 119.914 -0.027 0.000 2.583 148 V HA 0.301 4.421 4.120 0.001 0.000 0.287 148 V C 0.529 176.594 176.094 -0.048 0.000 1.051 148 V CA -0.304 61.972 62.300 -0.040 0.000 1.010 148 V CB 1.247 33.049 31.823 -0.035 0.000 0.988 148 V HN 0.544 nan 8.190 nan 0.000 0.478 149 I N 4.159 124.675 120.570 -0.090 0.000 2.396 149 I HA 0.472 4.643 4.170 0.001 0.000 0.289 149 I C 0.936 176.983 176.117 -0.116 0.000 1.056 149 I CA 0.603 61.829 61.300 -0.123 0.000 1.365 149 I CB 0.791 38.615 38.000 -0.292 0.000 1.407 149 I HN 0.740 nan 8.210 nan 0.000 0.509 150 G N 6.297 115.054 108.800 -0.071 0.000 2.511 150 G HA2 0.683 4.644 3.960 0.001 0.000 0.318 150 G HA3 0.683 4.644 3.960 0.001 0.000 0.318 150 G C -0.513 174.359 174.900 -0.047 0.000 1.210 150 G CA -0.847 44.220 45.100 -0.056 0.000 0.969 150 G HN 0.468 nan 8.290 nan 0.000 0.484 151 I N 1.073 121.620 120.570 -0.038 0.000 2.618 151 I HA 0.342 4.513 4.170 0.001 0.000 0.284 151 I C 0.900 177.015 176.117 -0.003 0.000 1.146 151 I CA 0.140 61.427 61.300 -0.022 0.000 1.425 151 I CB 1.082 39.071 38.000 -0.019 0.000 1.383 151 I HN 0.495 nan 8.210 nan 0.000 0.562 152 A N 6.170 128.997 122.820 0.012 0.000 2.354 152 A HA 0.485 4.806 4.320 0.001 0.000 0.321 152 A C -0.351 177.250 177.584 0.028 0.000 1.125 152 A CA -0.592 51.458 52.037 0.021 0.000 0.799 152 A CB 1.405 20.423 19.000 0.030 0.000 1.293 152 A HN 0.732 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.817 119.800 0.028 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.031 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