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_E 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 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 19.046 19.000 0.077 0.000 0.831 2 T N 2.608 117.202 114.554 0.067 0.000 2.884 2 T HA 0.453 4.804 4.350 0.000 0.000 0.298 2 T C -0.050 174.708 174.700 0.098 0.000 0.998 2 T CA 0.208 62.347 62.100 0.066 0.000 1.124 2 T CB 0.288 69.187 68.868 0.052 0.000 0.931 2 T HN 0.514 nan 8.240 nan 0.000 0.531 3 K N 1.114 121.568 120.400 0.089 0.000 2.371 3 K HA 0.770 5.090 4.320 0.000 0.000 0.251 3 K C -0.805 175.845 176.600 0.083 0.000 0.934 3 K CA -0.861 55.497 56.287 0.119 0.000 0.798 3 K CB 2.454 35.024 32.500 0.115 0.000 1.204 3 K HN 0.665 nan 8.250 nan 0.000 0.427 4 A N 1.267 124.160 122.820 0.122 0.000 2.569 4 A HA 0.846 5.166 4.320 0.000 0.000 0.290 4 A C -1.641 176.049 177.584 0.176 0.000 1.136 4 A CA -0.725 51.350 52.037 0.062 0.000 0.710 4 A CB 2.049 20.971 19.000 -0.130 0.000 1.303 4 A HN 0.411 nan 8.150 nan 0.000 0.413 5 V N -0.986 118.998 119.914 0.117 0.000 3.178 5 V HA 0.691 4.811 4.120 0.000 0.000 0.302 5 V C -1.529 174.633 176.094 0.113 0.000 1.262 5 V CA -0.228 62.147 62.300 0.125 0.000 1.030 5 V CB 1.834 33.666 31.823 0.015 0.000 1.074 5 V HN 1.810 nan 8.190 nan 0.000 0.438 6 C N 4.973 124.345 119.300 0.120 0.000 2.608 6 C HA 0.782 5.242 4.460 0.000 0.000 0.325 6 C C -0.996 174.012 174.990 0.030 0.000 1.147 6 C CA -0.305 58.766 59.018 0.088 0.000 1.359 6 C CB 0.878 28.728 27.740 0.184 0.000 1.912 6 C HN 0.833 nan 8.230 nan 0.000 0.466 7 V N 7.458 127.376 119.914 0.007 0.000 2.350 7 V HA 0.376 4.496 4.120 0.000 0.000 0.276 7 V C 0.076 176.165 176.094 -0.008 0.000 1.028 7 V CA -0.187 62.109 62.300 -0.008 0.000 0.860 7 V CB 1.159 32.974 31.823 -0.014 0.000 0.990 7 V HN 0.753 nan 8.190 nan 0.000 0.453 8 L N 6.601 127.819 121.223 -0.008 0.000 2.292 8 L HA 0.600 4.940 4.340 0.000 0.000 0.284 8 L C 0.135 176.991 176.870 -0.023 0.000 1.065 8 L CA -0.207 54.625 54.840 -0.012 0.000 0.806 8 L CB 0.757 42.817 42.059 0.001 0.000 1.175 8 L HN 0.580 nan 8.230 nan 0.000 0.431 9 K N 2.224 122.606 120.400 -0.029 0.000 2.532 9 K HA 0.816 5.136 4.320 0.000 0.000 0.265 9 K C -0.437 176.141 176.600 -0.036 0.000 0.948 9 K CA -0.853 55.416 56.287 -0.030 0.000 0.842 9 K CB 2.685 35.170 32.500 -0.025 0.000 1.392 9 K HN 0.698 nan 8.250 nan 0.000 0.436 10 G N 0.039 108.819 108.800 -0.033 0.000 2.815 10 G HA2 0.196 4.156 3.960 0.000 0.000 0.305 10 G HA3 0.196 4.156 3.960 0.000 0.000 0.305 10 G C -0.729 174.156 174.900 -0.024 0.000 1.277 10 G CA -0.374 44.707 45.100 -0.033 0.000 0.795 10 G HN 0.449 nan 8.290 nan 0.000 0.528 11 D N -0.335 120.053 120.400 -0.020 0.000 2.333 11 D HA 0.175 4.815 4.640 0.000 0.000 0.208 11 D C 1.526 177.819 176.300 -0.011 0.000 0.984 11 D CA 0.961 54.953 54.000 -0.014 0.000 0.873 11 D CB 0.428 41.223 40.800 -0.010 0.000 0.935 11 D HN 0.429 nan 8.370 nan 0.000 0.521 12 G N 0.815 109.607 108.800 -0.013 0.000 2.736 12 G HA2 0.311 4.271 3.960 0.000 0.000 0.229 12 G HA3 0.311 4.271 3.960 0.000 0.000 0.229 12 G C -1.655 173.235 174.900 -0.016 0.000 1.380 12 G CA -0.520 44.573 45.100 -0.011 0.000 1.040 12 G HN -0.071 nan 8.290 nan 0.000 0.568 13 P HA 0.165 nan 4.420 nan 0.000 0.255 13 P C -0.006 177.276 177.300 -0.031 0.000 1.248 13 P CA -0.063 63.025 63.100 -0.021 0.000 0.807 13 P CB 0.333 32.023 31.700 -0.017 0.000 1.150 14 V N 2.590 122.481 119.914 -0.038 0.000 2.508 14 V HA 0.162 4.282 4.120 0.000 0.000 0.281 14 V C 0.524 176.591 176.094 -0.044 0.000 1.041 14 V CA 0.302 62.571 62.300 -0.053 0.000 1.016 14 V CB 0.386 32.167 31.823 -0.069 0.000 0.984 14 V HN 0.317 nan 8.190 nan 0.000 0.478 15 Q N 3.890 123.664 119.800 -0.044 0.000 2.522 15 Q HA 0.846 5.186 4.340 0.000 0.000 0.285 15 Q C -0.550 175.429 176.000 -0.036 0.000 0.982 15 Q CA -0.774 55.008 55.803 -0.035 0.000 0.805 15 Q CB 2.658 31.379 28.738 -0.029 0.000 1.457 15 Q HN 0.830 nan 8.270 nan 0.000 0.394 16 G N 0.424 109.207 108.800 -0.030 0.000 2.430 16 G HA2 0.530 4.490 3.960 0.000 0.000 0.300 16 G HA3 0.530 4.490 3.960 0.000 0.000 0.300 16 G C -1.862 173.017 174.900 -0.035 0.000 1.330 16 G CA -0.855 44.224 45.100 -0.035 0.000 0.813 16 G HN 0.571 nan 8.290 nan 0.000 0.487 17 I N 0.812 121.349 120.570 -0.055 0.000 2.499 17 I HA 0.444 4.614 4.170 0.000 0.000 0.288 17 I C -0.907 175.127 176.117 -0.138 0.000 1.048 17 I CA -0.773 60.480 61.300 -0.077 0.000 1.062 17 I CB 2.029 39.981 38.000 -0.080 0.000 1.238 17 I HN 0.177 nan 8.210 nan 0.000 0.426 18 I N 5.498 125.982 120.570 -0.143 0.000 2.465 18 I HA 0.390 4.560 4.170 0.000 0.000 0.291 18 I C -0.495 175.370 176.117 -0.421 0.000 1.014 18 I CA -0.620 60.508 61.300 -0.286 0.000 1.093 18 I CB 1.789 39.699 38.000 -0.150 0.000 1.267 18 I HN 0.540 nan 8.210 nan 0.000 0.431 19 N N 5.859 124.080 118.700 -0.799 0.000 2.456 19 N HA 0.597 5.337 4.740 0.000 0.000 0.296 19 N C -1.231 173.735 175.510 -0.907 0.000 1.102 19 N CA -0.259 52.245 53.050 -0.910 0.000 0.924 19 N CB 2.208 39.673 38.487 -1.704 0.000 1.186 19 N HN 0.272 nan 8.380 nan 0.000 0.492 20 F N 0.077 119.859 119.950 -0.280 0.000 2.540 20 F HA 0.354 4.881 4.527 0.000 0.000 0.317 20 F C 0.415 176.310 175.800 0.160 0.000 1.104 20 F CA -0.807 57.199 58.000 0.009 0.000 0.913 20 F CB 2.238 41.249 39.000 0.017 0.000 1.170 20 F HN 0.343 nan 8.300 nan 0.000 0.450 21 E N 2.593 123.079 120.200 0.476 0.000 2.275 21 E HA 0.302 4.652 4.350 0.000 0.000 0.270 21 E C -1.763 174.986 176.600 0.248 0.000 0.882 21 E CA -0.719 55.896 56.400 0.357 0.000 0.758 21 E CB 2.042 31.990 29.700 0.413 0.000 1.195 21 E HN 0.719 nan 8.360 nan 0.000 0.419 22 Q N 4.173 124.079 119.800 0.177 0.000 2.490 22 Q HA 0.236 4.576 4.340 0.000 0.000 0.255 22 Q C -0.277 175.778 176.000 0.091 0.000 0.997 22 Q CA -0.363 55.517 55.803 0.129 0.000 0.709 22 Q CB 1.035 29.844 28.738 0.118 0.000 1.255 22 Q HN 0.534 nan 8.270 nan 0.000 0.486 23 K N 0.881 121.326 120.400 0.075 0.000 2.097 23 K HA -0.056 4.264 4.320 0.000 0.000 0.206 23 K C -0.047 176.579 176.600 0.044 0.000 1.049 23 K CA 1.128 57.447 56.287 0.054 0.000 0.933 23 K CB 0.353 32.877 32.500 0.039 0.000 0.717 23 K HN 0.460 nan 8.250 nan 0.000 0.442 24 E N -0.735 119.491 120.200 0.043 0.000 2.248 24 E HA 0.091 4.441 4.350 0.000 0.000 0.267 24 E C 0.192 176.814 176.600 0.036 0.000 0.877 24 E CA -0.184 56.236 56.400 0.034 0.000 0.759 24 E CB 1.864 31.580 29.700 0.027 0.000 1.182 24 E HN 0.038 nan 8.360 nan 0.000 0.418 25 S N 1.726 117.444 115.700 0.030 0.000 2.442 25 S HA -0.185 4.285 4.470 0.000 0.000 0.236 25 S C 0.942 175.556 174.600 0.023 0.000 1.007 25 S CA 1.276 59.493 58.200 0.028 0.000 0.965 25 S CB -0.254 62.958 63.200 0.020 0.000 0.773 25 S HN 0.543 nan 8.310 nan 0.000 0.504 26 N N 1.362 120.074 118.700 0.019 0.000 2.238 26 N HA 0.279 5.019 4.740 0.000 0.000 0.222 26 N C 0.372 175.894 175.510 0.021 0.000 1.133 26 N CA 0.191 53.249 53.050 0.013 0.000 0.854 26 N CB 0.006 38.496 38.487 0.004 0.000 1.041 26 N HN 0.425 nan 8.380 nan 0.000 0.510 27 G N 0.418 109.238 108.800 0.033 0.000 2.705 27 G HA2 0.623 4.583 3.960 0.000 0.000 0.299 27 G HA3 0.623 4.583 3.960 0.000 0.000 0.299 27 G C -2.969 171.965 174.900 0.056 0.000 1.315 27 G CA -1.512 43.612 45.100 0.039 0.000 1.045 27 G HN 0.030 nan 8.290 nan 0.000 0.517 28 P HA 0.330 nan 4.420 nan 0.000 0.274 28 P C -0.525 176.839 177.300 0.106 0.000 1.237 28 P CA -0.456 62.692 63.100 0.081 0.000 0.793 28 P CB 1.250 32.991 31.700 0.068 0.000 0.977 29 V N 2.942 122.940 119.914 0.140 0.000 2.383 29 V HA 0.214 4.334 4.120 0.000 0.000 0.275 29 V C 0.534 176.749 176.094 0.202 0.000 1.036 29 V CA -0.410 62.007 62.300 0.195 0.000 0.889 29 V CB 0.608 32.578 31.823 0.245 0.000 0.985 29 V HN 0.414 nan 8.190 nan 0.000 0.459 30 K N 3.665 124.199 120.400 0.223 0.000 2.258 30 K HA 0.587 4.907 4.320 0.000 0.000 0.284 30 K C -0.967 175.840 176.600 0.344 0.000 1.051 30 K CA -0.386 56.041 56.287 0.234 0.000 0.923 30 K CB 1.669 34.267 32.500 0.162 0.000 1.046 30 K HN 0.466 nan 8.250 nan 0.000 0.474 31 V N 4.488 124.551 119.914 0.249 0.000 2.378 31 V HA 0.504 4.624 4.120 0.000 0.000 0.288 31 V C -0.980 175.219 176.094 0.175 0.000 1.016 31 V CA -0.753 61.566 62.300 0.031 0.000 0.840 31 V CB 0.219 32.014 31.823 -0.047 0.000 0.994 31 V HN 0.913 nan 8.190 nan 0.000 0.431 32 W N 3.615 124.794 121.300 -0.201 0.000 3.137 32 W HA 0.929 5.589 4.660 0.000 0.000 0.324 32 W C -0.171 176.274 176.519 -0.124 0.000 1.253 32 W CA -0.131 57.135 57.345 -0.131 0.000 1.183 32 W CB 1.352 30.762 29.460 -0.083 0.000 1.424 32 W HN 0.966 nan 8.180 nan 0.000 0.566 33 G N 0.550 109.303 108.800 -0.078 0.000 2.351 33 G HA2 0.471 4.431 3.960 0.000 0.000 0.279 33 G HA3 0.471 4.431 3.960 0.000 0.000 0.279 33 G C -1.533 173.323 174.900 -0.073 0.000 1.297 33 G CA -0.244 44.749 45.100 -0.178 0.000 0.886 33 G HN 1.480 nan 8.290 nan 0.000 0.493 34 S N -1.037 114.613 115.700 -0.083 0.000 2.541 34 S HA 0.804 5.274 4.470 0.000 0.000 0.280 34 S C -1.025 173.532 174.600 -0.071 0.000 1.112 34 S CA -0.707 57.455 58.200 -0.064 0.000 0.925 34 S CB 1.423 64.602 63.200 -0.035 0.000 1.067 34 S HN 0.880 nan 8.310 nan 0.000 0.479 35 I N 4.197 124.719 120.570 -0.080 0.000 2.436 35 I HA 0.469 4.639 4.170 0.000 0.000 0.289 35 I C -0.043 176.027 176.117 -0.077 0.000 1.010 35 I CA -0.729 60.525 61.300 -0.077 0.000 1.098 35 I CB 2.042 39.987 38.000 -0.092 0.000 1.266 35 I HN 0.749 nan 8.210 nan 0.000 0.434 36 K N 3.390 123.752 120.400 -0.064 0.000 2.280 36 K HA 0.807 5.127 4.320 0.000 0.000 0.234 36 K C 0.587 177.149 176.600 -0.064 0.000 1.028 36 K CA -0.399 55.854 56.287 -0.057 0.000 0.882 36 K CB 1.740 34.216 32.500 -0.039 0.000 1.194 36 K HN 0.726 nan 8.250 nan 0.000 0.458 37 G N 0.095 108.863 108.800 -0.053 0.000 2.136 37 G HA2 -0.202 3.758 3.960 0.000 0.000 0.242 37 G HA3 -0.202 3.758 3.960 0.000 0.000 0.242 37 G C -0.355 174.503 174.900 -0.069 0.000 0.989 37 G CA 0.176 45.246 45.100 -0.050 0.000 0.682 37 G HN 0.360 nan 8.290 nan 0.000 0.522 38 L N 1.222 122.389 121.223 -0.094 0.000 2.331 38 L HA 0.631 4.971 4.340 0.000 0.000 0.275 38 L C 1.400 178.259 176.870 -0.020 0.000 1.022 38 L CA -0.519 54.230 54.840 -0.152 0.000 0.812 38 L CB 1.623 43.487 42.059 -0.324 0.000 1.257 38 L HN 0.339 nan 8.230 nan 0.000 0.435 39 T N -1.647 112.957 114.554 0.083 0.000 2.926 39 T HA 0.072 4.422 4.350 0.000 0.000 0.307 39 T C 0.070 174.908 174.700 0.231 0.000 1.059 39 T CA -0.663 61.531 62.100 0.157 0.000 1.122 39 T CB 0.951 69.923 68.868 0.174 0.000 0.972 39 T HN 0.654 nan 8.240 nan 0.000 0.545 40 E N 1.019 121.292 120.200 0.122 0.000 2.442 40 E HA 0.407 4.757 4.350 0.000 0.000 0.262 40 E C 0.735 177.388 176.600 0.088 0.000 1.004 40 E CA 0.651 57.109 56.400 0.096 0.000 0.928 40 E CB -0.423 29.305 29.700 0.047 0.000 0.937 40 E HN 1.162 nan 8.360 nan 0.000 0.446 41 G N 2.355 111.197 108.800 0.070 0.000 2.362 41 G HA2 -0.142 3.818 3.960 0.000 0.000 0.517 41 G HA3 -0.142 3.818 3.960 0.000 0.000 0.517 41 G C -0.968 173.917 174.900 -0.025 0.000 1.256 41 G CA -0.557 44.539 45.100 -0.006 0.000 1.027 41 G HN 0.565 nan 8.290 nan 0.000 0.491 42 L N 1.500 122.649 121.223 -0.123 0.000 2.380 42 L HA 0.495 4.835 4.340 0.000 0.000 0.273 42 L C 0.262 176.941 176.870 -0.318 0.000 1.138 42 L CA -0.474 54.303 54.840 -0.105 0.000 0.832 42 L CB 0.782 42.804 42.059 -0.061 0.000 1.124 42 L HN 0.528 nan 8.230 nan 0.000 0.454 43 H N 1.895 120.985 119.070 0.034 0.000 2.667 43 H HA 0.235 4.791 4.556 0.000 0.000 0.353 43 H C 0.062 175.452 175.328 0.102 0.000 1.072 43 H CA -0.691 55.402 56.048 0.075 0.000 1.214 43 H CB 2.000 31.800 29.762 0.064 0.000 1.600 43 H HN 0.765 nan 8.280 nan 0.000 0.527 44 G N 1.503 110.443 108.800 0.233 0.000 2.484 44 G HA2 0.183 4.143 3.960 0.000 0.000 0.235 44 G HA3 0.183 4.143 3.960 0.000 0.000 0.235 44 G C -0.994 173.977 174.900 0.119 0.000 1.282 44 G CA 0.167 45.348 45.100 0.135 0.000 0.857 44 G HN 0.405 nan 8.290 nan 0.000 0.571 45 F N 2.135 121.794 119.950 -0.485 0.000 2.831 45 F HA 0.481 5.008 4.527 0.000 0.000 0.346 45 F C -0.650 174.876 175.800 -0.457 0.000 1.224 45 F CA -0.886 56.918 58.000 -0.326 0.000 1.048 45 F CB 1.167 40.107 39.000 -0.100 0.000 1.339 45 F HN 0.651 nan 8.300 nan 0.000 0.514 46 H N 2.730 121.746 119.070 -0.090 0.000 2.961 46 H HA 0.646 5.203 4.556 0.000 0.000 0.371 46 H C -1.280 173.989 175.328 -0.099 0.000 1.190 46 H CA -1.353 54.609 56.048 -0.143 0.000 1.138 46 H CB 1.920 31.450 29.762 -0.387 0.000 1.816 46 H HN 0.219 nan 8.280 nan 0.000 0.551 47 V N 2.818 122.764 119.914 0.053 0.000 2.432 47 V HA 0.100 4.220 4.120 0.000 0.000 0.271 47 V C 0.286 176.445 176.094 0.108 0.000 1.046 47 V CA -0.291 62.050 62.300 0.069 0.000 0.945 47 V CB 0.022 31.876 31.823 0.051 0.000 0.992 47 V HN 0.716 nan 8.190 nan 0.000 0.471 48 H N 2.734 121.796 119.070 -0.013 0.000 2.495 48 H HA 0.227 4.783 4.556 -0.000 0.000 0.350 48 H C 0.854 176.106 175.328 -0.127 0.000 1.202 48 H CA -0.444 55.602 56.048 -0.004 0.000 1.322 48 H CB 2.164 31.942 29.762 0.027 0.000 1.544 48 H HN 0.730 nan 8.280 nan 0.000 0.565 49 E N 1.611 121.717 120.200 -0.157 0.000 2.077 49 E HA -0.098 4.252 4.350 0.000 0.000 0.193 49 E C -0.436 175.829 176.600 -0.558 0.000 0.989 49 E CA 0.974 57.099 56.400 -0.459 0.000 0.800 49 E CB 0.276 29.464 29.700 -0.855 0.000 0.746 49 E HN 0.234 nan 8.360 nan 0.000 0.452 50 F N -0.571 119.390 119.950 0.019 0.000 2.443 50 F HA 0.407 4.934 4.527 -0.000 0.000 0.335 50 F C 0.952 176.730 175.800 -0.037 0.000 1.104 50 F CA -0.940 57.048 58.000 -0.019 0.000 1.013 50 F CB 1.704 40.705 39.000 0.001 0.000 1.136 50 F HN -0.158 nan 8.300 nan 0.000 0.470 51 G N 1.395 110.272 108.800 0.129 0.000 3.581 51 G HA2 0.104 4.064 3.960 0.000 0.000 0.255 51 G HA3 0.104 4.064 3.960 0.000 0.000 0.255 51 G C -0.749 174.179 174.900 0.047 0.000 1.121 51 G CA -0.123 44.999 45.100 0.038 0.000 1.739 51 G HN 0.497 nan 8.290 nan 0.000 0.646 52 D N 0.234 120.683 120.400 0.083 0.000 2.453 52 D HA 0.112 4.752 4.640 0.000 0.000 0.238 52 D C 0.150 176.466 176.300 0.027 0.000 1.088 52 D CA -0.558 53.469 54.000 0.045 0.000 0.854 52 D CB 0.631 41.457 40.800 0.044 0.000 1.076 52 D HN 0.219 nan 8.370 nan 0.000 0.533 53 N N 2.387 121.089 118.700 0.003 0.000 2.238 53 N HA -0.048 4.692 4.740 0.000 0.000 0.222 53 N C 1.032 176.537 175.510 -0.009 0.000 1.133 53 N CA 0.089 53.135 53.050 -0.006 0.000 0.854 53 N CB 0.558 39.037 38.487 -0.014 0.000 1.041 53 N HN 0.411 nan 8.380 nan 0.000 0.510 54 T N -2.641 111.907 114.554 -0.009 0.000 2.915 54 T HA 0.019 4.369 4.350 0.000 0.000 0.269 54 T C 1.181 175.875 174.700 -0.010 0.000 1.071 54 T CA 0.729 62.822 62.100 -0.013 0.000 1.132 54 T CB 0.015 68.871 68.868 -0.020 0.000 0.878 54 T HN 0.157 nan 8.240 nan 0.000 0.479 55 A N 0.702 123.519 122.820 -0.006 0.000 3.041 55 A HA 0.741 5.061 4.320 0.000 0.000 0.307 55 A C 1.179 178.761 177.584 -0.004 0.000 1.116 55 A CA -0.069 51.965 52.037 -0.004 0.000 1.001 55 A CB -0.845 18.155 19.000 0.001 0.000 1.112 55 A HN 1.104 nan 8.150 nan 0.000 0.556 56 G N -0.727 108.067 108.800 -0.010 0.000 2.601 56 G HA2 -0.329 3.631 3.960 0.000 0.000 0.261 56 G HA3 -0.329 3.631 3.960 0.000 0.000 0.261 56 G C 0.998 175.885 174.900 -0.022 0.000 1.289 56 G CA -0.050 45.040 45.100 -0.017 0.000 0.920 56 G HN 0.942 nan 8.290 nan 0.000 0.571 57 C N -0.054 119.222 119.300 -0.040 0.000 2.422 57 C HA 0.075 4.535 4.460 0.000 0.000 0.286 57 C C 3.083 178.048 174.990 -0.042 0.000 1.412 57 C CA 1.702 60.680 59.018 -0.068 0.000 1.786 57 C CB -1.723 25.946 27.740 -0.118 0.000 1.835 57 C HN 0.851 nan 8.230 nan 0.000 0.533 58 T N 1.729 116.277 114.554 -0.009 0.000 2.881 58 T HA -0.134 4.216 4.350 0.000 0.000 0.270 58 T C 1.823 176.556 174.700 0.054 0.000 1.068 58 T CA 1.883 63.998 62.100 0.024 0.000 1.131 58 T CB -0.336 68.548 68.868 0.026 0.000 0.871 58 T HN 0.797 nan 8.240 nan 0.000 0.479 59 S N 1.155 116.883 115.700 0.047 0.000 2.603 59 S HA 0.359 4.829 4.470 0.000 0.000 0.220 59 S C 2.061 176.754 174.600 0.155 0.000 0.967 59 S CA 0.279 58.526 58.200 0.078 0.000 0.920 59 S CB -0.238 62.983 63.200 0.034 0.000 0.773 59 S HN 0.481 nan 8.310 nan 0.000 0.529 60 A N 1.464 124.359 122.820 0.125 0.000 2.209 60 A HA 0.496 4.816 4.320 0.000 0.000 0.212 60 A C 1.561 179.308 177.584 0.272 0.000 1.158 60 A CA 0.586 52.726 52.037 0.172 0.000 0.742 60 A CB -1.278 17.735 19.000 0.023 0.000 0.790 60 A HN 1.341 nan 8.150 nan 0.000 0.472 61 G N -0.802 108.182 108.800 0.306 0.000 2.698 61 G HA2 -0.166 3.794 3.960 0.000 0.000 0.233 61 G HA3 -0.166 3.794 3.960 0.000 0.000 0.233 61 G C -2.397 172.642 174.900 0.230 0.000 1.352 61 G CA -0.216 45.052 45.100 0.280 0.000 0.879 61 G HN 0.470 nan 8.290 nan 0.000 0.567 62 P HA 0.281 nan 4.420 nan 0.000 0.302 62 P C -0.057 177.127 177.300 -0.193 0.000 1.307 62 P CA -0.476 62.592 63.100 -0.054 0.000 0.754 62 P CB 0.344 31.945 31.700 -0.166 0.000 1.298 63 H N -1.270 117.467 119.070 -0.553 0.000 2.790 63 H HA 0.074 4.631 4.556 0.000 0.000 0.358 63 H C 0.078 175.190 175.328 -0.361 0.000 1.103 63 H CA -0.574 55.123 56.048 -0.585 0.000 1.426 63 H CB 0.037 29.509 29.762 -0.483 0.000 1.424 63 H HN 0.337 nan 8.280 nan 0.000 0.599 64 F N 3.082 122.896 119.950 -0.226 0.000 2.571 64 F HA -0.057 4.470 4.527 -0.000 0.000 0.384 64 F C 0.343 176.027 175.800 -0.193 0.000 1.058 64 F CA -0.130 57.742 58.000 -0.213 0.000 1.200 64 F CB 0.217 39.125 39.000 -0.153 0.000 1.077 64 F HN 0.530 nan 8.300 nan 0.000 0.558 65 N N 8.107 126.502 118.700 -0.508 0.000 2.673 65 N HA 0.246 4.986 4.740 0.000 0.000 0.265 65 N C -2.106 173.143 175.510 -0.436 0.000 1.709 65 N CA -1.517 51.250 53.050 -0.471 0.000 0.792 65 N CB 0.508 38.773 38.487 -0.369 0.000 1.286 65 N HN 0.263 nan 8.380 nan 0.000 0.506 66 P HA -0.031 nan 4.420 nan 0.000 0.223 66 P C 0.781 177.960 177.300 -0.202 0.000 1.151 66 P CA 0.733 63.613 63.100 -0.365 0.000 0.787 66 P CB 0.566 32.013 31.700 -0.421 0.000 0.788 67 L N -1.214 119.884 121.223 -0.207 0.000 2.628 67 L HA 0.189 4.529 4.340 0.000 0.000 0.229 67 L C 0.474 177.307 176.870 -0.062 0.000 1.137 67 L CA -0.098 54.686 54.840 -0.093 0.000 0.909 67 L CB -0.538 41.480 42.059 -0.068 0.000 1.137 67 L HN -0.181 nan 8.230 nan 0.000 0.470 68 S N 0.863 116.519 115.700 -0.073 0.000 3.711 68 S HA -0.152 4.318 4.470 0.000 0.000 0.374 68 S C 0.504 175.103 174.600 -0.001 0.000 0.969 68 S CA 0.628 58.807 58.200 -0.035 0.000 1.198 68 S CB -0.924 62.260 63.200 -0.027 0.000 0.903 68 S HN 0.469 nan 8.310 nan 0.000 0.493 69 R N 0.258 120.776 120.500 0.030 0.000 2.810 69 R HA 0.516 4.856 4.340 0.000 0.000 0.245 69 R C 0.323 176.662 176.300 0.065 0.000 1.168 69 R CA -0.921 55.193 56.100 0.023 0.000 1.096 69 R CB 0.807 31.095 30.300 -0.021 0.000 1.259 69 R HN 0.162 nan 8.270 nan 0.000 0.518 70 K N 0.471 120.844 120.400 -0.044 0.000 2.090 70 K HA 0.108 4.428 4.320 0.000 0.000 0.250 70 K C -0.289 176.045 176.600 -0.443 0.000 1.004 70 K CA -0.501 55.728 56.287 -0.096 0.000 0.919 70 K CB 0.606 33.069 32.500 -0.063 0.000 1.045 70 K HN 0.427 nan 8.250 nan 0.000 0.471 71 H N -0.491 118.196 119.070 -0.638 0.000 2.848 71 H HA 0.234 4.790 4.556 -0.000 0.000 0.341 71 H C 0.005 175.134 175.328 -0.332 0.000 1.060 71 H CA 1.067 56.673 56.048 -0.738 0.000 1.444 71 H CB 0.519 30.085 29.762 -0.327 0.000 1.446 71 H HN 0.658 nan 8.280 nan 0.000 0.583 72 G N 1.932 110.206 108.800 -0.876 0.000 2.870 72 G HA2 0.511 4.471 3.960 0.000 0.000 0.299 72 G HA3 0.511 4.471 3.960 0.000 0.000 0.299 72 G C -0.447 174.136 174.900 -0.528 0.000 1.324 72 G CA -0.517 44.263 45.100 -0.534 0.000 0.808 72 G HN 0.881 nan 8.290 nan 0.000 0.535 73 G N -0.883 107.777 108.800 -0.233 0.000 2.462 73 G HA2 0.566 4.526 3.960 0.000 0.000 0.319 73 G HA3 0.566 4.526 3.960 0.000 0.000 0.319 73 G C -1.169 173.689 174.900 -0.071 0.000 1.171 73 G CA -1.060 43.976 45.100 -0.105 0.000 0.920 73 G HN 0.315 nan 8.290 nan 0.000 0.499 74 P HA -0.045 nan 4.420 nan 0.000 0.220 74 P C 0.996 178.300 177.300 0.006 0.000 1.148 74 P CA 1.099 64.209 63.100 0.016 0.000 0.803 74 P CB 0.287 32.023 31.700 0.060 0.000 0.782 75 K N -0.756 119.643 120.400 -0.001 0.000 2.444 75 K HA 0.064 4.384 4.320 0.000 0.000 0.193 75 K C 0.397 176.987 176.600 -0.016 0.000 1.024 75 K CA 0.075 56.361 56.287 -0.002 0.000 1.077 75 K CB -0.113 32.388 32.500 0.002 0.000 0.833 75 K HN 0.188 nan 8.250 nan 0.000 0.517 76 D N 1.090 121.467 120.400 -0.037 0.000 2.313 76 D HA -0.021 4.619 4.640 0.000 0.000 0.247 76 D C 0.884 177.158 176.300 -0.043 0.000 1.094 76 D CA 0.069 54.040 54.000 -0.048 0.000 0.925 76 D CB 1.601 42.352 40.800 -0.080 0.000 1.188 76 D HN -0.032 nan 8.370 nan 0.000 0.430 77 E N 0.556 120.735 120.200 -0.035 0.000 2.158 77 E HA -0.141 4.209 4.350 0.000 0.000 0.191 77 E C 0.082 176.654 176.600 -0.046 0.000 0.982 77 E CA 0.652 57.035 56.400 -0.029 0.000 0.823 77 E CB 0.209 29.898 29.700 -0.018 0.000 0.766 77 E HN 0.297 nan 8.360 nan 0.000 0.468 78 E N 0.994 121.156 120.200 -0.063 0.000 1.996 78 E HA 0.157 4.507 4.350 0.000 0.000 0.280 78 E C -0.846 175.666 176.600 -0.147 0.000 1.092 78 E CA -0.255 56.093 56.400 -0.087 0.000 0.862 78 E CB 0.005 29.658 29.700 -0.078 0.000 1.066 78 E HN 0.208 nan 8.360 nan 0.000 0.396 79 R N 2.012 122.415 120.500 -0.162 0.000 2.716 79 R HA 0.434 4.774 4.340 0.000 0.000 0.271 79 R C -0.897 175.294 176.300 -0.182 0.000 1.028 79 R CA -0.955 55.000 56.100 -0.242 0.000 0.883 79 R CB 0.660 30.858 30.300 -0.171 0.000 1.250 79 R HN 0.375 nan 8.270 nan 0.000 0.465 80 H N -0.087 118.927 119.070 -0.093 0.000 2.615 80 H HA 0.102 4.658 4.556 -0.000 0.000 0.363 80 H C 1.130 176.371 175.328 -0.145 0.000 1.148 80 H CA -0.623 55.358 56.048 -0.111 0.000 1.401 80 H CB 1.564 31.316 29.762 -0.018 0.000 1.461 80 H HN 0.283 nan 8.280 nan 0.000 0.588 81 V N 2.326 122.146 119.914 -0.156 0.000 2.380 81 V HA -0.234 3.886 4.120 0.000 0.000 0.251 81 V C 2.289 178.386 176.094 0.005 0.000 1.063 81 V CA 2.370 64.546 62.300 -0.207 0.000 1.055 81 V CB -0.736 30.733 31.823 -0.591 0.000 0.657 81 V HN 1.081 nan 8.190 nan 0.000 0.455 82 G N -0.745 108.098 108.800 0.072 0.000 2.848 82 G HA2 -0.074 3.886 3.960 0.000 0.000 0.208 82 G HA3 -0.074 3.886 3.960 0.000 0.000 0.208 82 G C 0.173 175.149 174.900 0.126 0.000 1.152 82 G CA -0.074 45.111 45.100 0.142 0.000 0.789 82 G HN 0.452 nan 8.290 nan 0.000 0.531 83 D N 0.801 121.279 120.400 0.131 0.000 2.402 83 D HA 0.190 4.830 4.640 0.000 0.000 0.235 83 D C 1.152 177.547 176.300 0.159 0.000 1.226 83 D CA -0.001 54.096 54.000 0.162 0.000 0.918 83 D CB 1.203 42.005 40.800 0.003 0.000 1.043 83 D HN 0.119 nan 8.370 nan 0.000 0.506 84 L N 1.343 122.697 121.223 0.219 0.000 2.667 84 L HA 0.230 4.570 4.340 0.000 0.000 0.232 84 L C 1.542 178.557 176.870 0.241 0.000 1.138 84 L CA -0.156 54.818 54.840 0.223 0.000 0.921 84 L CB -0.234 41.983 42.059 0.263 0.000 1.180 84 L HN 0.554 nan 8.230 nan 0.000 0.487 85 G N 0.907 109.846 108.800 0.232 0.000 2.509 85 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 85 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 85 G C -0.272 174.737 174.900 0.181 0.000 1.152 85 G CA -0.407 44.805 45.100 0.186 0.000 0.951 85 G HN 0.267 nan 8.290 nan 0.000 0.559 86 N N -0.134 118.640 118.700 0.123 0.000 2.381 86 N HA 0.668 5.408 4.740 0.000 0.000 0.294 86 N C -0.058 175.451 175.510 -0.002 0.000 1.216 86 N CA 0.264 53.366 53.050 0.087 0.000 0.803 86 N CB 2.260 40.784 38.487 0.062 0.000 1.372 86 N HN 1.305 nan 8.380 nan 0.000 0.500 87 V N -1.971 117.907 119.914 -0.059 0.000 2.919 87 V HA 0.732 4.852 4.120 0.000 0.000 0.316 87 V C -0.099 175.982 176.094 -0.022 0.000 1.077 87 V CA -0.496 61.710 62.300 -0.157 0.000 0.977 87 V CB 1.655 33.238 31.823 -0.399 0.000 1.039 87 V HN 0.559 nan 8.190 nan 0.000 0.441 88 T N 2.801 117.339 114.554 -0.027 0.000 2.786 88 T HA 0.764 5.114 4.350 0.000 0.000 0.283 88 T C -0.003 174.713 174.700 0.027 0.000 0.992 88 T CA 0.086 62.201 62.100 0.025 0.000 0.954 88 T CB 1.218 70.087 68.868 0.002 0.000 0.934 88 T HN 1.324 nan 8.240 nan 0.000 0.440 89 A N 3.464 126.338 122.820 0.090 0.000 2.309 89 A HA 0.623 4.943 4.320 0.000 0.000 0.298 89 A C 0.352 177.959 177.584 0.039 0.000 1.165 89 A CA -0.870 51.196 52.037 0.048 0.000 0.821 89 A CB 0.214 19.250 19.000 0.061 0.000 1.102 89 A HN 0.878 nan 8.150 nan 0.000 0.500 90 D N 1.211 121.619 120.400 0.013 0.000 2.414 90 D HA 0.120 4.761 4.640 0.000 0.000 0.259 90 D C 1.033 177.342 176.300 0.015 0.000 1.269 90 D CA -0.103 53.904 54.000 0.011 0.000 1.028 90 D CB 0.400 41.201 40.800 0.001 0.000 1.093 90 D HN 0.530 nan 8.370 nan 0.000 0.545 91 K N -1.353 119.053 120.400 0.011 0.000 2.362 91 K HA -0.087 4.234 4.320 0.000 0.000 0.200 91 K C 0.302 176.907 176.600 0.009 0.000 1.046 91 K CA 1.022 57.316 56.287 0.012 0.000 0.952 91 K CB -0.112 32.393 32.500 0.008 0.000 0.753 91 K HN 0.258 nan 8.250 nan 0.000 0.466 92 D N 0.651 121.053 120.400 0.004 0.000 2.342 92 D HA 0.071 4.712 4.640 0.000 0.000 0.221 92 D C 0.464 176.762 176.300 -0.004 0.000 1.101 92 D CA 0.665 54.665 54.000 0.000 0.000 0.837 92 D CB 0.716 41.514 40.800 -0.002 0.000 0.938 92 D HN 0.544 nan 8.370 nan 0.000 0.508 93 G N 0.633 109.432 108.800 -0.001 0.000 2.136 93 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 93 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 93 G C 0.221 175.104 174.900 -0.029 0.000 0.989 93 G CA 0.052 45.145 45.100 -0.010 0.000 0.682 93 G HN 0.260 nan 8.290 nan 0.000 0.522 94 V N 0.382 120.281 119.914 -0.026 0.000 2.487 94 V HA 0.801 4.921 4.120 0.000 0.000 0.298 94 V C 0.464 176.533 176.094 -0.041 0.000 1.028 94 V CA -0.369 61.908 62.300 -0.038 0.000 0.860 94 V CB 1.778 33.584 31.823 -0.028 0.000 0.991 94 V HN 1.152 nan 8.190 nan 0.000 0.427 95 A N 3.240 126.021 122.820 -0.066 0.000 2.260 95 A HA 0.565 4.885 4.320 0.000 0.000 0.312 95 A C -0.297 177.237 177.584 -0.083 0.000 1.321 95 A CA -0.506 51.484 52.037 -0.078 0.000 0.928 95 A CB 0.063 18.992 19.000 -0.118 0.000 1.158 95 A HN 0.759 nan 8.150 nan 0.000 0.542 96 D N 2.970 123.334 120.400 -0.059 0.000 2.441 96 D HA 0.277 4.917 4.640 0.000 0.000 0.221 96 D C -0.101 176.168 176.300 -0.052 0.000 1.156 96 D CA 0.270 54.245 54.000 -0.041 0.000 0.896 96 D CB 1.264 42.056 40.800 -0.013 0.000 1.028 96 D HN 0.204 nan 8.370 nan 0.000 0.509 97 V N 1.725 121.592 119.914 -0.079 0.000 2.583 97 V HA 0.332 4.452 4.120 0.000 0.000 0.287 97 V C 0.643 176.736 176.094 -0.001 0.000 1.051 97 V CA -0.003 62.222 62.300 -0.125 0.000 1.010 97 V CB 1.505 33.175 31.823 -0.256 0.000 0.988 97 V HN 0.441 nan 8.190 nan 0.000 0.478 98 S N 5.329 121.025 115.700 -0.006 0.000 2.536 98 S HA 0.653 5.123 4.470 0.000 0.000 0.246 98 S C -1.093 173.529 174.600 0.036 0.000 1.077 98 S CA -0.395 57.840 58.200 0.058 0.000 1.091 98 S CB 0.237 63.457 63.200 0.035 0.000 1.148 98 S HN 0.550 nan 8.310 nan 0.000 0.447 99 I N 2.910 123.523 120.570 0.072 0.000 2.730 99 I HA 0.526 4.696 4.170 0.000 0.000 0.298 99 I C -0.467 175.711 176.117 0.102 0.000 1.089 99 I CA -0.618 60.731 61.300 0.080 0.000 1.041 99 I CB 2.327 40.394 38.000 0.111 0.000 1.235 99 I HN 0.540 nan 8.210 nan 0.000 0.423 100 E N 3.908 124.161 120.200 0.088 0.000 2.234 100 E HA 0.457 4.807 4.350 0.000 0.000 0.266 100 E C -1.914 174.746 176.600 0.100 0.000 0.877 100 E CA -0.533 55.923 56.400 0.094 0.000 0.758 100 E CB 2.152 31.888 29.700 0.061 0.000 1.170 100 E HN 0.576 nan 8.360 nan 0.000 0.415 101 D N 1.745 122.218 120.400 0.122 0.000 2.879 101 D HA 0.289 4.929 4.640 0.000 0.000 0.236 101 D C -0.669 175.699 176.300 0.114 0.000 1.171 101 D CA -0.464 53.608 54.000 0.119 0.000 0.868 101 D CB 2.056 42.944 40.800 0.147 0.000 1.598 101 D HN 0.220 nan 8.370 nan 0.000 0.497 102 S N 1.386 117.142 115.700 0.094 0.000 2.554 102 S HA 0.118 4.588 4.470 0.000 0.000 0.226 102 S C 1.110 175.771 174.600 0.102 0.000 0.980 102 S CA -0.240 58.012 58.200 0.087 0.000 0.939 102 S CB 0.542 63.779 63.200 0.061 0.000 0.832 102 S HN 0.401 nan 8.310 nan 0.000 0.486 103 V N 1.676 121.666 119.914 0.126 0.000 2.788 103 V HA 0.266 4.386 4.120 0.000 0.000 0.241 103 V C 0.908 177.146 176.094 0.240 0.000 1.083 103 V CA 0.268 62.672 62.300 0.173 0.000 1.103 103 V CB -0.128 31.769 31.823 0.122 0.000 0.800 103 V HN 0.514 nan 8.190 nan 0.000 0.476 104 I N -1.136 119.548 120.570 0.189 0.000 3.004 104 I HA 0.526 4.696 4.170 0.000 0.000 0.287 104 I C 0.150 176.385 176.117 0.196 0.000 1.144 104 I CA 0.450 61.876 61.300 0.210 0.000 1.353 104 I CB 0.873 38.989 38.000 0.193 0.000 1.417 104 I HN 0.102 nan 8.210 nan 0.000 0.602 105 S N 2.241 118.052 115.700 0.185 0.000 2.579 105 S HA 0.547 5.017 4.470 0.000 0.000 0.272 105 S C -0.057 174.588 174.600 0.074 0.000 1.141 105 S CA -0.887 57.391 58.200 0.129 0.000 0.843 105 S CB 1.632 64.904 63.200 0.120 0.000 1.122 105 S HN 0.697 nan 8.310 nan 0.000 0.468 106 L N 2.358 123.611 121.223 0.049 0.000 2.628 106 L HA 0.344 4.684 4.340 0.000 0.000 0.229 106 L C 0.361 177.234 176.870 0.005 0.000 1.137 106 L CA -0.047 54.792 54.840 -0.001 0.000 0.909 106 L CB -0.068 41.997 42.059 0.010 0.000 1.137 106 L HN 0.668 nan 8.230 nan 0.000 0.470 107 S N -1.848 113.868 115.700 0.027 0.000 2.596 107 S HA 0.837 5.307 4.470 0.000 0.000 0.270 107 S C -0.016 174.607 174.600 0.039 0.000 1.155 107 S CA -0.178 58.036 58.200 0.024 0.000 0.827 107 S CB 2.340 65.552 63.200 0.020 0.000 1.130 107 S HN 0.296 nan 8.310 nan 0.000 0.467 108 G N 1.717 110.538 108.800 0.035 0.000 2.553 108 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 108 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 108 G C 0.197 175.146 174.900 0.082 0.000 1.277 108 G CA 0.951 46.076 45.100 0.042 0.000 0.910 108 G HN 1.133 nan 8.290 nan 0.000 0.576 109 D N -0.997 119.465 120.400 0.104 0.000 2.183 109 D HA 0.006 4.646 4.640 0.000 0.000 0.205 109 D C 1.795 178.321 176.300 0.377 0.000 0.962 109 D CA 1.701 55.814 54.000 0.189 0.000 0.849 109 D CB -0.256 40.639 40.800 0.158 0.000 0.978 109 D HN 0.624 nan 8.370 nan 0.000 0.488 110 H N -0.453 118.698 119.070 0.136 0.000 2.592 110 H HA 0.159 4.715 4.556 0.000 0.000 0.291 110 H C 0.062 175.568 175.328 0.297 0.000 1.052 110 H CA -0.693 55.482 56.048 0.213 0.000 1.175 110 H CB -0.122 29.707 29.762 0.111 0.000 1.378 110 H HN 0.131 nan 8.280 nan 0.000 0.576 111 C N 1.991 121.474 119.300 0.305 0.000 2.499 111 C HA 0.159 4.619 4.460 0.000 0.000 0.386 111 C C 1.880 176.835 174.990 -0.060 0.000 1.293 111 C CA -0.531 58.549 59.018 0.104 0.000 1.884 111 C CB -1.348 26.421 27.740 0.048 0.000 2.509 111 C HN 0.681 nan 8.230 nan 0.000 0.566 112 I N 4.173 124.668 120.570 -0.125 0.000 3.956 112 I HA 0.369 4.539 4.170 0.000 0.000 0.333 112 I C 0.501 176.430 176.117 -0.313 0.000 1.302 112 I CA -0.163 60.958 61.300 -0.300 0.000 1.122 112 I CB -0.390 37.476 38.000 -0.224 0.000 1.013 112 I HN 0.500 nan 8.210 nan 0.000 0.405 113 I N 3.176 123.605 120.570 -0.235 0.000 2.692 113 I HA 0.172 4.342 4.170 0.000 0.000 0.284 113 I C 1.528 177.534 176.117 -0.184 0.000 1.159 113 I CA 1.290 62.462 61.300 -0.213 0.000 1.423 113 I CB 0.802 38.712 38.000 -0.151 0.000 1.380 113 I HN 0.544 nan 8.210 nan 0.000 0.580 114 G N 5.031 113.735 108.800 -0.159 0.000 2.179 114 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 114 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 114 G C 0.451 175.271 174.900 -0.134 0.000 0.977 114 G CA -0.129 44.900 45.100 -0.119 0.000 0.641 114 G HN 0.615 nan 8.290 nan 0.000 0.533 115 R N -0.485 119.893 120.500 -0.204 0.000 2.719 115 R HA 0.689 5.029 4.340 0.000 0.000 0.233 115 R C -0.414 175.805 176.300 -0.136 0.000 1.257 115 R CA -0.235 55.741 56.100 -0.206 0.000 1.109 115 R CB 0.594 30.662 30.300 -0.386 0.000 1.447 115 R HN 0.115 nan 8.270 nan 0.000 0.537 116 T N 1.555 116.057 114.554 -0.086 0.000 2.797 116 T HA 0.301 4.651 4.350 0.000 0.000 0.279 116 T C -0.961 173.714 174.700 -0.042 0.000 0.991 116 T CA -0.600 61.469 62.100 -0.053 0.000 0.979 116 T CB 1.118 69.968 68.868 -0.030 0.000 0.943 116 T HN 0.152 nan 8.240 nan 0.000 0.444 117 L N 5.342 126.528 121.223 -0.061 0.000 2.292 117 L HA 0.676 5.016 4.340 0.000 0.000 0.284 117 L C -0.939 175.855 176.870 -0.127 0.000 1.065 117 L CA -0.095 54.687 54.840 -0.097 0.000 0.806 117 L CB 0.740 42.763 42.059 -0.059 0.000 1.175 117 L HN 0.417 nan 8.230 nan 0.000 0.431 118 V N 5.683 125.502 119.914 -0.157 0.000 2.656 118 V HA 0.546 4.666 4.120 0.000 0.000 0.307 118 V C -0.604 175.407 176.094 -0.139 0.000 1.051 118 V CA -0.768 61.407 62.300 -0.210 0.000 0.893 118 V CB 1.931 33.510 31.823 -0.407 0.000 0.999 118 V HN 0.578 nan 8.190 nan 0.000 0.426 119 V N 4.437 124.291 119.914 -0.100 0.000 2.581 119 V HA 0.625 4.745 4.120 0.000 0.000 0.303 119 V C -0.592 175.461 176.094 -0.068 0.000 1.041 119 V CA -0.208 62.133 62.300 0.068 0.000 0.907 119 V CB 1.653 33.567 31.823 0.151 0.000 0.994 119 V HN 0.927 nan 8.190 nan 0.000 0.442 120 H N 3.177 122.339 119.070 0.153 0.000 2.615 120 H HA 0.349 4.905 4.556 -0.000 0.000 0.346 120 H C 0.563 176.045 175.328 0.256 0.000 1.200 120 H CA -0.034 56.120 56.048 0.176 0.000 1.264 120 H CB 2.150 32.034 29.762 0.203 0.000 1.699 120 H HN 0.848 nan 8.280 nan 0.000 0.567 121 E N 1.022 121.430 120.200 0.346 0.000 2.051 121 E HA -0.089 4.261 4.350 0.000 0.000 0.192 121 E C -0.350 176.384 176.600 0.222 0.000 0.991 121 E CA 1.171 57.737 56.400 0.277 0.000 0.799 121 E CB 0.375 30.183 29.700 0.180 0.000 0.748 121 E HN 0.417 nan 8.360 nan 0.000 0.449 122 K N -0.614 119.880 120.400 0.155 0.000 2.346 122 K HA 0.569 4.889 4.320 0.000 0.000 0.238 122 K C -0.772 175.828 176.600 0.001 0.000 1.039 122 K CA -0.629 55.666 56.287 0.012 0.000 0.861 122 K CB 1.498 34.014 32.500 0.027 0.000 1.278 122 K HN 0.042 nan 8.250 nan 0.000 0.460 123 A N 1.141 123.931 122.820 -0.051 0.000 2.498 123 A HA -0.004 4.316 4.320 0.000 0.000 0.239 123 A C -0.236 177.379 177.584 0.052 0.000 1.068 123 A CA 0.116 52.148 52.037 -0.009 0.000 0.766 123 A CB -0.028 18.960 19.000 -0.021 0.000 1.003 123 A HN 0.663 nan 8.150 nan 0.000 0.497 124 D N 1.115 121.577 120.400 0.103 0.000 2.317 124 D HA 0.134 4.774 4.640 0.000 0.000 0.252 124 D C 0.298 176.682 176.300 0.140 0.000 1.174 124 D CA -0.156 53.947 54.000 0.171 0.000 0.866 124 D CB 0.971 41.958 40.800 0.311 0.000 1.127 124 D HN 0.532 nan 8.370 nan 0.000 0.467 125 D N 3.898 124.371 120.400 0.123 0.000 2.349 125 D HA -0.065 4.575 4.640 0.000 0.000 0.224 125 D C 1.180 177.541 176.300 0.100 0.000 1.029 125 D CA -0.108 53.943 54.000 0.086 0.000 0.879 125 D CB -0.532 40.301 40.800 0.055 0.000 0.906 125 D HN 0.564 nan 8.370 nan 0.000 0.528 126 L N -1.153 120.169 121.223 0.164 0.000 4.040 126 L HA -0.229 4.111 4.340 0.000 0.000 0.410 126 L C 1.286 178.180 176.870 0.040 0.000 1.187 126 L CA 0.228 55.117 54.840 0.082 0.000 0.956 126 L CB -2.200 39.875 42.059 0.027 0.000 2.022 126 L HN 0.429 nan 8.230 nan 0.000 0.897 127 G N -0.585 108.303 108.800 0.146 0.000 2.157 127 G HA2 -0.308 3.652 3.960 0.000 0.000 0.248 127 G HA3 -0.308 3.652 3.960 0.000 0.000 0.248 127 G C 0.564 175.487 174.900 0.038 0.000 0.979 127 G CA 0.554 45.713 45.100 0.099 0.000 0.650 127 G HN 0.519 nan 8.290 nan 0.000 0.529 128 K N 0.245 120.667 120.400 0.036 0.000 2.437 128 K HA 0.358 4.678 4.320 0.000 0.000 0.205 128 K C 2.042 178.652 176.600 0.017 0.000 1.026 128 K CA 0.317 56.614 56.287 0.018 0.000 1.153 128 K CB 0.606 33.114 32.500 0.013 0.000 0.863 128 K HN 0.265 nan 8.250 nan 0.000 0.502 129 G N 0.452 109.265 108.800 0.021 0.000 2.920 129 G HA2 0.061 4.021 3.960 0.000 0.000 0.208 129 G HA3 0.061 4.021 3.960 0.000 0.000 0.208 129 G C 0.979 175.883 174.900 0.007 0.000 1.159 129 G CA 0.355 45.464 45.100 0.014 0.000 0.784 129 G HN 0.387 nan 8.290 nan 0.000 0.535 130 G N -0.083 108.720 108.800 0.005 0.000 2.143 130 G HA2 -0.248 3.712 3.960 0.000 0.000 0.249 130 G HA3 -0.248 3.712 3.960 0.000 0.000 0.249 130 G C 0.133 175.032 174.900 -0.001 0.000 0.981 130 G CA 0.599 45.700 45.100 0.002 0.000 0.665 130 G HN 1.104 nan 8.290 nan 0.000 0.528 131 N N -2.108 116.591 118.700 -0.002 0.000 3.157 131 N HA 0.560 5.300 4.740 0.000 0.000 0.291 131 N C 0.592 176.097 175.510 -0.009 0.000 1.515 131 N CA -0.546 52.501 53.050 -0.006 0.000 0.807 131 N CB 0.348 38.831 38.487 -0.006 0.000 1.672 131 N HN -0.176 nan 8.380 nan 0.000 0.592 132 E N -0.171 120.021 120.200 -0.013 0.000 2.107 132 E HA -0.132 4.218 4.350 0.000 0.000 0.191 132 E C 0.987 177.569 176.600 -0.030 0.000 0.982 132 E CA 1.007 57.397 56.400 -0.017 0.000 0.809 132 E CB -0.093 29.597 29.700 -0.016 0.000 0.756 132 E HN 0.740 nan 8.360 nan 0.000 0.459 133 E N 0.811 120.991 120.200 -0.033 0.000 2.110 133 E HA -0.136 4.214 4.350 0.000 0.000 0.193 133 E C 2.052 178.608 176.600 -0.074 0.000 0.988 133 E CA 1.318 57.685 56.400 -0.055 0.000 0.804 133 E CB -0.303 29.372 29.700 -0.041 0.000 0.745 133 E HN 0.049 nan 8.360 nan 0.000 0.458 134 S N -1.026 114.651 115.700 -0.038 0.000 2.382 134 S HA -0.139 4.331 4.470 0.000 0.000 0.228 134 S C 1.787 176.392 174.600 0.008 0.000 1.027 134 S CA 1.876 60.066 58.200 -0.017 0.000 0.991 134 S CB -0.600 62.608 63.200 0.013 0.000 0.823 134 S HN 0.547 nan 8.310 nan 0.000 0.469 135 T N -2.084 112.471 114.554 0.002 0.000 3.188 135 T HA 0.366 4.716 4.350 0.000 0.000 0.250 135 T C 1.203 175.917 174.700 0.023 0.000 1.077 135 T CA -0.045 62.072 62.100 0.029 0.000 0.967 135 T CB 0.164 69.035 68.868 0.005 0.000 1.006 135 T HN 0.308 nan 8.240 nan 0.000 0.552 136 K N 0.910 121.271 120.400 -0.065 0.000 2.309 136 K HA 0.114 4.434 4.320 0.000 0.000 0.210 136 K C 2.131 178.473 176.600 -0.429 0.000 1.114 136 K CA 1.038 57.250 56.287 -0.124 0.000 0.912 136 K CB 0.539 32.955 32.500 -0.141 0.000 1.198 136 K HN 0.390 nan 8.250 nan 0.000 0.471 137 T N -3.562 110.675 114.554 -0.530 0.000 3.003 137 T HA 0.219 4.569 4.350 0.000 0.000 0.261 137 T C 1.159 175.437 174.700 -0.703 0.000 1.003 137 T CA 0.462 62.143 62.100 -0.697 0.000 0.917 137 T CB 1.077 69.739 68.868 -0.343 0.000 1.084 137 T HN 0.313 nan 8.240 nan 0.000 0.522 138 G N 2.600 111.046 108.800 -0.591 0.000 2.155 138 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 138 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 138 G C 0.454 175.314 174.900 -0.066 0.000 0.983 138 G CA 0.159 45.155 45.100 -0.173 0.000 0.676 138 G HN 0.621 nan 8.290 nan 0.000 0.528 139 N N -2.122 116.519 118.700 -0.098 0.000 2.714 139 N HA -0.280 4.460 4.740 0.000 0.000 0.250 139 N C 1.454 176.954 175.510 -0.018 0.000 1.117 139 N CA 1.569 54.595 53.050 -0.041 0.000 0.719 139 N CB -1.328 37.152 38.487 -0.012 0.000 1.081 139 N HN 1.569 nan 8.380 nan 0.000 0.557 140 A N -0.129 122.661 122.820 -0.050 0.000 2.206 140 A HA 0.420 4.740 4.320 0.000 0.000 0.211 140 A C 1.588 179.210 177.584 0.064 0.000 1.158 140 A CA 1.686 53.710 52.037 -0.021 0.000 0.761 140 A CB -0.229 18.681 19.000 -0.150 0.000 0.801 140 A HN 1.135 nan 8.150 nan 0.000 0.473 141 G N -0.381 108.462 108.800 0.071 0.000 2.562 141 G HA2 -0.127 3.833 3.960 0.000 0.000 0.250 141 G HA3 -0.127 3.833 3.960 0.000 0.000 0.250 141 G C 0.407 175.476 174.900 0.282 0.000 1.269 141 G CA 0.381 45.568 45.100 0.143 0.000 0.919 141 G HN 1.744 nan 8.290 nan 0.000 0.574 142 S N -0.265 115.566 115.700 0.219 0.000 2.624 142 S HA 0.594 5.065 4.470 0.000 0.000 0.263 142 S C 0.454 175.161 174.600 0.179 0.000 1.287 142 S CA 0.167 58.477 58.200 0.185 0.000 0.990 142 S CB 1.052 64.313 63.200 0.101 0.000 0.950 142 S HN 0.817 nan 8.310 nan 0.000 0.561 143 R N 1.350 121.868 120.500 0.030 0.000 2.205 143 R HA 0.320 4.660 4.340 0.000 0.000 0.342 143 R C 0.520 176.762 176.300 -0.097 0.000 1.058 143 R CA -0.277 55.727 56.100 -0.161 0.000 0.904 143 R CB 0.233 30.421 30.300 -0.187 0.000 1.089 143 R HN 0.632 nan 8.270 nan 0.000 0.471 144 L N 1.323 122.492 121.223 -0.091 0.000 2.162 144 L HA 0.195 4.535 4.340 0.000 0.000 0.205 144 L C 0.867 177.698 176.870 -0.066 0.000 1.086 144 L CA 0.605 55.417 54.840 -0.048 0.000 0.778 144 L CB -0.003 42.040 42.059 -0.027 0.000 0.928 144 L HN 0.608 nan 8.230 nan 0.000 0.446 145 A N -0.992 121.772 122.820 -0.092 0.000 2.612 145 A HA 0.601 4.921 4.320 0.000 0.000 0.293 145 A C -1.181 176.345 177.584 -0.097 0.000 1.075 145 A CA -0.527 51.465 52.037 -0.076 0.000 0.680 145 A CB 1.375 20.343 19.000 -0.053 0.000 1.279 145 A HN 0.257 nan 8.150 nan 0.000 0.411 146 C N -0.750 118.503 119.300 -0.080 0.000 3.321 146 C HA 1.055 5.515 4.460 0.000 0.000 0.329 146 C C 0.042 174.999 174.990 -0.054 0.000 1.394 146 C CA 0.057 59.022 59.018 -0.089 0.000 1.291 146 C CB 1.217 28.879 27.740 -0.130 0.000 1.606 146 C HN 2.485 nan 8.230 nan 0.000 0.463 147 G N 0.206 108.977 108.800 -0.047 0.000 2.703 147 G HA2 0.615 4.575 3.960 0.000 0.000 0.294 147 G HA3 0.615 4.575 3.960 0.000 0.000 0.294 147 G C -1.544 173.335 174.900 -0.035 0.000 1.451 147 G CA -0.465 44.616 45.100 -0.031 0.000 0.869 147 G HN 1.310 nan 8.290 nan 0.000 0.516 148 V N 1.389 121.282 119.914 -0.035 0.000 2.614 148 V HA 0.277 4.397 4.120 0.000 0.000 0.291 148 V C 0.608 176.665 176.094 -0.061 0.000 1.049 148 V CA -0.259 62.011 62.300 -0.050 0.000 1.038 148 V CB 1.286 33.083 31.823 -0.042 0.000 0.980 148 V HN 0.544 nan 8.190 nan 0.000 0.481 149 I N 4.073 124.577 120.570 -0.110 0.000 2.379 149 I HA 0.445 4.615 4.170 0.000 0.000 0.290 149 I C 0.918 176.946 176.117 -0.148 0.000 1.063 149 I CA 0.553 61.753 61.300 -0.166 0.000 1.351 149 I CB 0.723 38.518 38.000 -0.342 0.000 1.410 149 I HN 0.755 nan 8.210 nan 0.000 0.505 150 G N 6.487 115.228 108.800 -0.099 0.000 2.473 150 G HA2 0.663 4.623 3.960 0.000 0.000 0.321 150 G HA3 0.663 4.623 3.960 0.000 0.000 0.321 150 G C -0.490 174.373 174.900 -0.062 0.000 1.200 150 G CA -0.803 44.255 45.100 -0.072 0.000 0.963 150 G HN 0.464 nan 8.290 nan 0.000 0.483 151 I N 1.166 121.707 120.570 -0.048 0.000 2.618 151 I HA 0.313 4.483 4.170 0.000 0.000 0.284 151 I C 0.932 177.045 176.117 -0.007 0.000 1.146 151 I CA 0.328 61.611 61.300 -0.028 0.000 1.425 151 I CB 1.006 38.993 38.000 -0.022 0.000 1.383 151 I HN 0.509 nan 8.210 nan 0.000 0.562 152 A N 6.120 128.946 122.820 0.010 0.000 2.350 152 A HA 0.494 4.814 4.320 0.000 0.000 0.318 152 A C -0.340 177.261 177.584 0.029 0.000 1.132 152 A CA -0.607 51.442 52.037 0.021 0.000 0.811 152 A CB 1.325 20.344 19.000 0.032 0.000 1.313 152 A HN 0.714 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.818 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 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 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481