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 3cqq_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLXXX XXXXXXXXXH VGDLRNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH XIIGRTLVVH EKADXXXXXX XXXXXXXXNA 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 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 T N -1.873 112.706 114.554 0.041 0.000 3.010 2 T HA 0.418 4.769 4.350 0.002 0.000 0.257 2 T C 0.356 175.110 174.700 0.090 0.000 1.020 2 T CA 0.685 62.823 62.100 0.062 0.000 0.938 2 T CB -0.094 68.812 68.868 0.063 0.000 1.049 2 T HN 0.705 nan 8.240 nan 0.000 0.522 3 K N 0.417 120.864 120.400 0.079 0.000 2.498 3 K HA 0.742 5.064 4.320 0.002 0.000 0.254 3 K C -1.692 174.949 176.600 0.067 0.000 0.933 3 K CA -0.683 55.664 56.287 0.100 0.000 0.806 3 K CB 2.239 34.801 32.500 0.103 0.000 1.301 3 K HN 0.227 nan 8.250 nan 0.000 0.432 4 A N 1.978 124.857 122.820 0.098 0.000 2.485 4 A HA 0.853 5.174 4.320 0.002 0.000 0.292 4 A C -1.633 176.045 177.584 0.156 0.000 1.147 4 A CA -0.711 51.371 52.037 0.075 0.000 0.750 4 A CB 2.062 21.026 19.000 -0.058 0.000 1.331 4 A HN 0.468 nan 8.150 nan 0.000 0.419 5 V N -0.806 119.179 119.914 0.119 0.000 3.087 5 V HA 0.667 4.788 4.120 0.002 0.000 0.306 5 V C -1.514 174.644 176.094 0.107 0.000 1.187 5 V CA -0.318 62.035 62.300 0.088 0.000 0.999 5 V CB 1.791 33.610 31.823 -0.007 0.000 1.049 5 V HN 1.656 nan 8.190 nan 0.000 0.431 6 C N 5.457 124.818 119.300 0.102 0.000 2.551 6 C HA 0.760 5.221 4.460 0.002 0.000 0.332 6 C C -0.837 174.173 174.990 0.033 0.000 1.139 6 C CA -0.345 58.727 59.018 0.090 0.000 1.328 6 C CB 0.852 28.710 27.740 0.196 0.000 1.903 6 C HN 0.812 nan 8.230 nan 0.000 0.459 7 V N 7.662 127.586 119.914 0.016 0.000 2.348 7 V HA 0.340 4.461 4.120 0.002 0.000 0.270 7 V C 0.145 176.242 176.094 0.005 0.000 1.037 7 V CA -0.157 62.144 62.300 0.001 0.000 0.872 7 V CB 1.063 32.882 31.823 -0.006 0.000 1.002 7 V HN 0.735 nan 8.190 nan 0.000 0.464 8 L N 6.195 127.421 121.223 0.006 0.000 2.290 8 L HA 0.557 4.898 4.340 0.002 0.000 0.284 8 L C 0.172 177.035 176.870 -0.013 0.000 1.078 8 L CA -0.065 54.777 54.840 0.004 0.000 0.815 8 L CB 0.704 42.774 42.059 0.019 0.000 1.162 8 L HN 0.585 nan 8.230 nan 0.000 0.435 9 K N 1.617 122.006 120.400 -0.018 0.000 2.512 9 K HA 0.814 5.135 4.320 0.002 0.000 0.263 9 K C -0.449 176.134 176.600 -0.029 0.000 0.966 9 K CA -0.758 55.515 56.287 -0.023 0.000 0.851 9 K CB 2.701 35.190 32.500 -0.018 0.000 1.395 9 K HN 0.702 nan 8.250 nan 0.000 0.440 10 G N -0.105 108.678 108.800 -0.029 0.000 2.782 10 G HA2 0.156 4.117 3.960 0.002 0.000 0.304 10 G HA3 0.156 4.117 3.960 0.002 0.000 0.304 10 G C -0.615 174.271 174.900 -0.024 0.000 1.315 10 G CA -0.435 44.647 45.100 -0.031 0.000 0.791 10 G HN 0.488 nan 8.290 nan 0.000 0.519 11 D N -0.377 120.010 120.400 -0.022 0.000 2.224 11 D HA 0.113 4.754 4.640 0.002 0.000 0.205 11 D C 1.645 177.937 176.300 -0.015 0.000 0.965 11 D CA 1.304 55.294 54.000 -0.016 0.000 0.852 11 D CB 0.067 40.860 40.800 -0.012 0.000 0.947 11 D HN 0.451 nan 8.370 nan 0.000 0.494 12 G N 0.476 109.265 108.800 -0.018 0.000 2.641 12 G HA2 0.303 4.264 3.960 0.002 0.000 0.239 12 G HA3 0.303 4.264 3.960 0.002 0.000 0.239 12 G C -1.676 173.210 174.900 -0.022 0.000 1.402 12 G CA -0.507 44.583 45.100 -0.017 0.000 1.046 12 G HN -0.054 nan 8.290 nan 0.000 0.565 13 P HA 0.131 nan 4.420 nan 0.000 0.249 13 P C 0.142 177.418 177.300 -0.040 0.000 1.229 13 P CA -0.047 63.036 63.100 -0.028 0.000 0.788 13 P CB 0.244 31.929 31.700 -0.025 0.000 1.072 14 V N 2.795 122.680 119.914 -0.049 0.000 2.521 14 V HA 0.088 4.209 4.120 0.002 0.000 0.286 14 V C 0.553 176.615 176.094 -0.053 0.000 1.034 14 V CA 0.371 62.631 62.300 -0.067 0.000 1.045 14 V CB -0.004 31.766 31.823 -0.088 0.000 0.974 14 V HN 0.295 nan 8.190 nan 0.000 0.480 15 Q N 3.844 123.613 119.800 -0.053 0.000 2.377 15 Q HA 0.846 5.187 4.340 0.002 0.000 0.279 15 Q C -0.511 175.463 176.000 -0.044 0.000 1.049 15 Q CA -0.926 54.853 55.803 -0.041 0.000 0.825 15 Q CB 2.778 31.497 28.738 -0.032 0.000 1.401 15 Q HN 0.762 nan 8.270 nan 0.000 0.404 16 G N 1.032 109.812 108.800 -0.034 0.000 2.576 16 G HA2 0.623 4.584 3.960 0.002 0.000 0.290 16 G HA3 0.623 4.584 3.960 0.002 0.000 0.290 16 G C -1.721 173.159 174.900 -0.034 0.000 1.442 16 G CA -0.833 44.244 45.100 -0.039 0.000 0.792 16 G HN 0.552 nan 8.290 nan 0.000 0.491 17 I N 0.891 121.430 120.570 -0.052 0.000 2.499 17 I HA 0.429 4.600 4.170 0.002 0.000 0.288 17 I C -0.903 175.137 176.117 -0.128 0.000 1.048 17 I CA -0.796 60.462 61.300 -0.070 0.000 1.062 17 I CB 2.060 40.018 38.000 -0.069 0.000 1.238 17 I HN 0.137 nan 8.210 nan 0.000 0.426 18 I N 5.652 126.133 120.570 -0.148 0.000 2.436 18 I HA 0.375 4.546 4.170 0.002 0.000 0.289 18 I C -0.457 175.380 176.117 -0.467 0.000 1.010 18 I CA -0.600 60.520 61.300 -0.298 0.000 1.098 18 I CB 1.719 39.614 38.000 -0.175 0.000 1.266 18 I HN 0.547 nan 8.210 nan 0.000 0.434 19 N N 5.843 124.043 118.700 -0.833 0.000 2.456 19 N HA 0.602 5.343 4.740 0.002 0.000 0.296 19 N C -1.235 173.635 175.510 -1.067 0.000 1.102 19 N CA -0.250 52.211 53.050 -0.982 0.000 0.924 19 N CB 2.165 39.606 38.487 -1.743 0.000 1.186 19 N HN 0.229 nan 8.380 nan 0.000 0.492 20 F N 0.091 119.796 119.950 -0.408 0.000 2.556 20 F HA 0.358 4.885 4.527 0.001 0.000 0.314 20 F C 0.328 176.137 175.800 0.015 0.000 1.106 20 F CA -0.769 57.157 58.000 -0.124 0.000 0.911 20 F CB 2.109 41.075 39.000 -0.056 0.000 1.190 20 F HN 0.342 nan 8.300 nan 0.000 0.448 21 E N 2.134 122.565 120.200 0.385 0.000 2.275 21 E HA 0.313 4.664 4.350 0.002 0.000 0.270 21 E C -1.653 175.095 176.600 0.247 0.000 0.882 21 E CA -0.650 55.950 56.400 0.334 0.000 0.758 21 E CB 1.869 31.842 29.700 0.455 0.000 1.195 21 E HN 0.705 nan 8.360 nan 0.000 0.419 22 Q N 4.855 124.758 119.800 0.171 0.000 2.771 22 Q HA 0.209 4.550 4.340 0.002 0.000 0.247 22 Q C -0.025 176.030 176.000 0.092 0.000 0.986 22 Q CA -0.552 55.325 55.803 0.124 0.000 0.713 22 Q CB 0.688 29.488 28.738 0.103 0.000 1.241 22 Q HN 0.426 nan 8.270 nan 0.000 0.488 23 K N 1.087 121.538 120.400 0.085 0.000 2.283 23 K HA -0.044 4.277 4.320 0.002 0.000 0.202 23 K C -0.420 176.208 176.600 0.047 0.000 1.048 23 K CA 1.018 57.342 56.287 0.062 0.000 0.948 23 K CB 0.347 32.878 32.500 0.052 0.000 0.742 23 K HN 0.501 nan 8.250 nan 0.000 0.458 24 E N 0.046 120.274 120.200 0.046 0.000 2.210 24 E HA 0.210 4.561 4.350 0.002 0.000 0.266 24 E C -1.062 175.559 176.600 0.034 0.000 0.883 24 E CA -0.259 56.162 56.400 0.035 0.000 0.761 24 E CB 1.810 31.528 29.700 0.030 0.000 1.156 24 E HN -0.154 nan 8.360 nan 0.000 0.412 25 S N 3.615 119.331 115.700 0.026 0.000 2.552 25 S HA 0.007 4.478 4.470 0.002 0.000 0.289 25 S C 0.441 175.053 174.600 0.019 0.000 1.304 25 S CA -0.214 57.999 58.200 0.022 0.000 1.063 25 S CB 0.016 63.224 63.200 0.014 0.000 0.848 25 S HN 0.683 nan 8.310 nan 0.000 0.499 26 N N -0.461 118.251 118.700 0.019 0.000 2.815 26 N HA -0.143 4.598 4.740 0.002 0.000 0.247 26 N C 0.336 175.860 175.510 0.025 0.000 1.030 26 N CA 1.278 54.336 53.050 0.014 0.000 0.881 26 N CB -1.594 36.892 38.487 -0.002 0.000 1.134 26 N HN 0.738 nan 8.380 nan 0.000 0.582 27 G N 0.372 109.193 108.800 0.036 0.000 0.000 27 G HA2 0.584 4.545 3.960 0.002 0.000 0.000 27 G HA3 0.584 4.545 3.960 0.002 0.000 0.000 27 G C -2.539 172.396 174.900 0.059 0.000 0.000 27 G CA -0.818 44.307 45.100 0.042 0.000 0.000 27 G HN -0.052 nan 8.290 nan 0.000 0.000 28 P HA 0.242 nan 4.420 nan 0.000 0.269 28 P C -0.483 176.879 177.300 0.104 0.000 1.209 28 P CA -0.321 62.826 63.100 0.079 0.000 0.776 28 P CB 1.071 32.812 31.700 0.067 0.000 0.876 29 V N 3.791 123.784 119.914 0.133 0.000 2.394 29 V HA 0.226 4.347 4.120 0.002 0.000 0.282 29 V C 0.460 176.680 176.094 0.209 0.000 1.031 29 V CA -0.499 61.913 62.300 0.185 0.000 0.881 29 V CB 0.885 32.839 31.823 0.218 0.000 0.982 29 V HN 0.426 nan 8.190 nan 0.000 0.451 30 K N 3.641 124.191 120.400 0.249 0.000 2.234 30 K HA 0.627 4.948 4.320 0.002 0.000 0.282 30 K C -0.966 175.867 176.600 0.388 0.000 1.039 30 K CA -0.411 56.052 56.287 0.294 0.000 0.928 30 K CB 1.614 34.272 32.500 0.263 0.000 1.039 30 K HN 0.466 nan 8.250 nan 0.000 0.470 31 V N 3.818 123.908 119.914 0.293 0.000 2.444 31 V HA 0.553 4.674 4.120 0.002 0.000 0.294 31 V C -1.028 175.194 176.094 0.214 0.000 1.022 31 V CA -0.824 61.512 62.300 0.061 0.000 0.850 31 V CB 0.322 32.139 31.823 -0.010 0.000 0.992 31 V HN 0.964 nan 8.190 nan 0.000 0.426 32 W N 3.461 124.657 121.300 -0.174 0.000 3.146 32 W HA 0.922 5.583 4.660 0.002 0.000 0.319 32 W C -0.159 176.289 176.519 -0.119 0.000 1.258 32 W CA -0.080 57.197 57.345 -0.113 0.000 1.189 32 W CB 1.134 30.552 29.460 -0.070 0.000 1.412 32 W HN 1.072 nan 8.180 nan 0.000 0.567 33 G N 0.478 109.298 108.800 0.034 0.000 2.332 33 G HA2 0.451 4.412 3.960 0.002 0.000 0.265 33 G HA3 0.451 4.412 3.960 0.002 0.000 0.265 33 G C -1.498 173.379 174.900 -0.038 0.000 1.329 33 G CA -0.230 44.830 45.100 -0.066 0.000 0.949 33 G HN 1.353 nan 8.290 nan 0.000 0.476 34 S N -1.059 114.600 115.700 -0.068 0.000 2.536 34 S HA 0.777 5.248 4.470 0.002 0.000 0.271 34 S C -1.206 173.343 174.600 -0.086 0.000 1.134 34 S CA -0.662 57.496 58.200 -0.069 0.000 0.897 34 S CB 1.146 64.325 63.200 -0.036 0.000 1.094 34 S HN 0.869 nan 8.310 nan 0.000 0.473 35 I N 4.059 124.565 120.570 -0.107 0.000 2.498 35 I HA 0.511 4.682 4.170 0.002 0.000 0.290 35 I C -0.327 175.730 176.117 -0.099 0.000 1.032 35 I CA -0.796 60.440 61.300 -0.107 0.000 1.073 35 I CB 2.164 40.075 38.000 -0.148 0.000 1.251 35 I HN 0.666 nan 8.210 nan 0.000 0.426 36 K N 2.819 123.170 120.400 -0.082 0.000 2.352 36 K HA 0.852 5.173 4.320 0.002 0.000 0.240 36 K C 0.498 177.051 176.600 -0.079 0.000 1.017 36 K CA -0.561 55.682 56.287 -0.072 0.000 0.851 36 K CB 1.950 34.420 32.500 -0.049 0.000 1.261 36 K HN 0.741 nan 8.250 nan 0.000 0.451 37 G N 0.143 108.902 108.800 -0.067 0.000 2.132 37 G HA2 -0.205 3.756 3.960 0.002 0.000 0.234 37 G HA3 -0.205 3.756 3.960 0.002 0.000 0.234 37 G C -0.373 174.477 174.900 -0.085 0.000 0.989 37 G CA 0.177 45.239 45.100 -0.062 0.000 0.676 37 G HN 0.342 nan 8.290 nan 0.000 0.522 38 L N 1.354 122.507 121.223 -0.117 0.000 2.360 38 L HA 0.617 4.958 4.340 0.002 0.000 0.271 38 L C 1.420 178.270 176.870 -0.034 0.000 1.057 38 L CA -0.458 54.274 54.840 -0.180 0.000 0.803 38 L CB 1.415 43.245 42.059 -0.382 0.000 1.207 38 L HN 0.322 nan 8.230 nan 0.000 0.445 39 T N -1.508 113.090 114.554 0.073 0.000 2.930 39 T HA 0.062 4.413 4.350 0.002 0.000 0.306 39 T C 0.080 174.902 174.700 0.205 0.000 1.045 39 T CA -0.699 61.489 62.100 0.146 0.000 1.134 39 T CB 0.685 69.651 68.868 0.164 0.000 0.961 39 T HN 0.664 nan 8.240 nan 0.000 0.545 40 E N 1.685 121.944 120.200 0.099 0.000 2.529 40 E HA 0.353 4.704 4.350 0.002 0.000 0.259 40 E C 0.824 177.463 176.600 0.065 0.000 0.966 40 E CA 0.738 57.180 56.400 0.070 0.000 0.937 40 E CB -0.678 29.042 29.700 0.033 0.000 0.923 40 E HN 1.169 nan 8.360 nan 0.000 0.468 41 G N 2.677 111.511 108.800 0.056 0.000 2.352 41 G HA2 -0.145 3.816 3.960 0.002 0.000 0.324 41 G HA3 -0.145 3.816 3.960 0.002 0.000 0.324 41 G C -0.911 173.970 174.900 -0.032 0.000 1.249 41 G CA -0.527 44.569 45.100 -0.006 0.000 1.053 41 G HN 0.570 nan 8.290 nan 0.000 0.492 42 L N 1.398 122.540 121.223 -0.134 0.000 2.349 42 L HA 0.522 4.863 4.340 0.002 0.000 0.275 42 L C 0.076 176.730 176.870 -0.360 0.000 1.115 42 L CA -0.565 54.194 54.840 -0.135 0.000 0.820 42 L CB 0.947 42.959 42.059 -0.078 0.000 1.135 42 L HN 0.553 nan 8.230 nan 0.000 0.445 43 H N 1.824 120.894 119.070 -0.001 0.000 2.782 43 H HA 0.198 4.755 4.556 0.001 0.000 0.347 43 H C 0.029 175.377 175.328 0.035 0.000 1.038 43 H CA -0.650 55.410 56.048 0.020 0.000 1.255 43 H CB 2.027 31.792 29.762 0.004 0.000 1.623 43 H HN 0.763 nan 8.280 nan 0.000 0.525 44 G N 2.086 110.958 108.800 0.121 0.000 2.391 44 G HA2 0.152 4.113 3.960 0.002 0.000 0.234 44 G HA3 0.152 4.113 3.960 0.002 0.000 0.234 44 G C -0.776 174.158 174.900 0.058 0.000 1.284 44 G CA 0.033 45.123 45.100 -0.016 0.000 0.873 44 G HN 0.517 nan 8.290 nan 0.000 0.549 45 F N 2.669 122.481 119.950 -0.231 0.000 2.612 45 F HA 0.476 5.003 4.527 0.001 0.000 0.332 45 F C -0.208 175.626 175.800 0.056 0.000 1.167 45 F CA -0.959 57.007 58.000 -0.057 0.000 0.970 45 F CB 1.256 40.265 39.000 0.016 0.000 1.234 45 F HN 0.610 nan 8.300 nan 0.000 0.453 46 H N 3.588 122.643 119.070 -0.024 0.000 2.851 46 H HA 0.500 5.057 4.556 0.002 0.000 0.372 46 H C -1.152 174.159 175.328 -0.030 0.000 1.158 46 H CA -1.430 54.594 56.048 -0.039 0.000 1.159 46 H CB 2.540 32.376 29.762 0.122 0.000 1.757 46 H HN 0.237 nan 8.280 nan 0.000 0.546 47 V N 3.336 123.291 119.914 0.067 0.000 2.461 47 V HA 0.079 4.200 4.120 0.002 0.000 0.275 47 V C 0.301 176.466 176.094 0.118 0.000 1.047 47 V CA -0.278 62.062 62.300 0.066 0.000 0.955 47 V CB 0.357 32.178 31.823 -0.003 0.000 0.988 47 V HN 0.713 nan 8.190 nan 0.000 0.471 48 H N 2.625 121.724 119.070 0.049 0.000 2.525 48 H HA 0.242 4.799 4.556 0.002 0.000 0.340 48 H C 0.824 176.102 175.328 -0.083 0.000 1.168 48 H CA -0.450 55.640 56.048 0.069 0.000 1.247 48 H CB 2.317 32.147 29.762 0.113 0.000 1.568 48 H HN 0.766 nan 8.280 nan 0.000 0.536 49 E N 1.826 121.974 120.200 -0.087 0.000 2.110 49 E HA -0.100 4.251 4.350 0.002 0.000 0.193 49 E C -0.494 175.726 176.600 -0.633 0.000 0.988 49 E CA 1.065 57.194 56.400 -0.450 0.000 0.804 49 E CB 0.304 29.556 29.700 -0.747 0.000 0.745 49 E HN 0.232 nan 8.360 nan 0.000 0.458 50 F N -0.853 119.109 119.950 0.019 0.000 2.469 50 F HA 0.429 4.956 4.527 0.001 0.000 0.332 50 F C 0.864 176.647 175.800 -0.029 0.000 1.103 50 F CA -0.859 57.131 58.000 -0.017 0.000 0.979 50 F CB 1.937 40.943 39.000 0.010 0.000 1.137 50 F HN -0.155 nan 8.300 nan 0.000 0.463 51 G N 1.297 110.180 108.800 0.138 0.000 3.741 51 G HA2 0.125 4.086 3.960 0.002 0.000 0.263 51 G HA3 0.125 4.086 3.960 0.002 0.000 0.263 51 G C -0.840 174.096 174.900 0.060 0.000 1.175 51 G CA -0.116 45.014 45.100 0.050 0.000 1.642 51 G HN 0.481 nan 8.290 nan 0.000 0.644 52 D N 0.288 120.742 120.400 0.091 0.000 2.440 52 D HA 0.118 4.759 4.640 0.002 0.000 0.239 52 D C 0.091 176.410 176.300 0.032 0.000 1.084 52 D CA -0.582 53.446 54.000 0.047 0.000 0.843 52 D CB 0.717 41.535 40.800 0.030 0.000 1.097 52 D HN 0.172 nan 8.370 nan 0.000 0.531 53 N N 2.457 121.163 118.700 0.011 0.000 2.238 53 N HA -0.049 4.692 4.740 0.002 0.000 0.222 53 N C 1.012 176.519 175.510 -0.005 0.000 1.133 53 N CA 0.109 53.160 53.050 0.002 0.000 0.854 53 N CB 0.591 39.076 38.487 -0.003 0.000 1.041 53 N HN 0.446 nan 8.380 nan 0.000 0.510 54 T N -2.639 111.911 114.554 -0.007 0.000 2.962 54 T HA 0.028 4.379 4.350 0.002 0.000 0.270 54 T C 1.184 175.878 174.700 -0.010 0.000 1.088 54 T CA 0.821 62.914 62.100 -0.012 0.000 1.127 54 T CB 0.024 68.881 68.868 -0.019 0.000 0.883 54 T HN 0.156 nan 8.240 nan 0.000 0.493 55 A N 0.424 123.239 122.820 -0.007 0.000 2.855 55 A HA 0.746 5.067 4.320 0.002 0.000 0.301 55 A C 1.267 178.847 177.584 -0.007 0.000 1.076 55 A CA 0.006 52.039 52.037 -0.006 0.000 1.004 55 A CB -0.744 18.254 19.000 -0.004 0.000 1.152 55 A HN 1.017 nan 8.150 nan 0.000 0.531 56 G N -0.429 108.365 108.800 -0.010 0.000 2.582 56 G HA2 -0.386 3.575 3.960 0.002 0.000 0.288 56 G HA3 -0.386 3.575 3.960 0.002 0.000 0.288 56 G C 1.153 176.041 174.900 -0.019 0.000 1.247 56 G CA 0.303 45.394 45.100 -0.015 0.000 0.972 56 G HN 0.876 nan 8.290 nan 0.000 0.557 57 C N 1.012 120.291 119.300 -0.035 0.000 2.432 57 C HA 0.089 4.551 4.460 0.002 0.000 0.282 57 C C 3.285 178.251 174.990 -0.040 0.000 1.388 57 C CA 2.370 61.352 59.018 -0.060 0.000 1.777 57 C CB -1.784 25.897 27.740 -0.098 0.000 1.882 57 C HN 1.129 nan 8.230 nan 0.000 0.520 58 T N -0.082 114.463 114.554 -0.015 0.000 2.929 58 T HA -0.115 4.236 4.350 0.002 0.000 0.271 58 T C 1.466 176.185 174.700 0.032 0.000 1.085 58 T CA 1.809 63.915 62.100 0.009 0.000 1.125 58 T CB -0.473 68.402 68.868 0.011 0.000 0.874 58 T HN 0.619 nan 8.240 nan 0.000 0.494 59 S N 0.575 116.293 115.700 0.031 0.000 2.605 59 S HA 0.583 5.054 4.470 0.002 0.000 0.217 59 S C 2.055 176.726 174.600 0.118 0.000 0.958 59 S CA 0.065 58.297 58.200 0.052 0.000 0.919 59 S CB -0.109 63.103 63.200 0.019 0.000 0.780 59 S HN 0.648 nan 8.310 nan 0.000 0.507 60 A N 1.618 124.505 122.820 0.112 0.000 2.121 60 A HA 0.479 4.800 4.320 0.002 0.000 0.218 60 A C 1.603 179.379 177.584 0.320 0.000 1.154 60 A CA 0.730 52.867 52.037 0.166 0.000 0.679 60 A CB -1.250 17.768 19.000 0.030 0.000 0.795 60 A HN 1.415 nan 8.150 nan 0.000 0.458 61 G N -1.099 107.909 108.800 0.346 0.000 2.693 61 G HA2 -0.133 3.828 3.960 0.002 0.000 0.226 61 G HA3 -0.133 3.828 3.960 0.002 0.000 0.226 61 G C -2.613 172.492 174.900 0.342 0.000 1.354 61 G CA -0.291 45.053 45.100 0.407 0.000 0.873 61 G HN 0.466 nan 8.290 nan 0.000 0.562 62 P HA 0.238 nan 4.420 nan 0.000 0.275 62 P C 0.099 177.325 177.300 -0.122 0.000 1.266 62 P CA -0.291 62.839 63.100 0.050 0.000 0.793 62 P CB 0.140 31.828 31.700 -0.020 0.000 1.074 63 H N -0.769 118.052 119.070 -0.416 0.000 3.140 63 H HA -0.085 4.472 4.556 0.002 0.000 0.316 63 H C 0.147 175.321 175.328 -0.257 0.000 0.986 63 H CA -0.506 55.204 56.048 -0.564 0.000 1.397 63 H CB -0.235 29.265 29.762 -0.437 0.000 1.377 63 H HN 0.285 nan 8.280 nan 0.000 0.585 64 F N 3.795 123.601 119.950 -0.241 0.000 2.533 64 F HA 0.026 4.554 4.527 0.001 0.000 0.378 64 F C 0.059 175.749 175.800 -0.184 0.000 1.070 64 F CA -0.413 57.459 58.000 -0.213 0.000 1.172 64 F CB -0.064 38.814 39.000 -0.204 0.000 1.085 64 F HN 0.517 nan 8.300 nan 0.000 0.552 65 N N 6.916 125.291 118.700 -0.541 0.000 2.824 65 N HA 0.262 5.003 4.740 0.002 0.000 0.224 65 N C -3.018 172.224 175.510 -0.447 0.000 1.418 65 N CA -1.234 51.505 53.050 -0.518 0.000 0.743 65 N CB 0.663 39.010 38.487 -0.234 0.000 1.395 65 N HN 0.188 nan 8.380 nan 0.000 0.548 66 P HA 0.124 nan 4.420 nan 0.000 0.267 66 P C 0.132 177.333 177.300 -0.165 0.000 1.205 66 P CA -0.005 62.917 63.100 -0.297 0.000 0.765 66 P CB 1.092 32.640 31.700 -0.254 0.000 0.828 81 V N 1.308 121.041 119.914 -0.302 0.000 2.317 81 V HA -0.237 3.884 4.120 0.002 0.000 0.251 81 V C 2.651 178.582 176.094 -0.272 0.000 1.065 81 V CA 2.445 64.502 62.300 -0.406 0.000 1.049 81 V CB -0.932 30.441 31.823 -0.749 0.000 0.651 81 V HN 0.576 nan 8.190 nan 0.000 0.450 82 G N -0.793 107.873 108.800 -0.224 0.000 2.848 82 G HA2 -0.076 3.885 3.960 0.002 0.000 0.208 82 G HA3 -0.076 3.885 3.960 0.002 0.000 0.208 82 G C 0.197 174.974 174.900 -0.204 0.000 1.152 82 G CA 0.004 45.040 45.100 -0.106 0.000 0.789 82 G HN 0.483 nan 8.290 nan 0.000 0.531 83 D N 0.880 121.077 120.400 -0.337 0.000 2.402 83 D HA 0.193 4.834 4.640 0.002 0.000 0.235 83 D C 1.248 177.475 176.300 -0.121 0.000 1.226 83 D CA -0.065 53.754 54.000 -0.301 0.000 0.918 83 D CB 1.173 41.708 40.800 -0.443 0.000 1.043 83 D HN 0.118 nan 8.370 nan 0.000 0.506 84 L N 2.187 123.427 121.223 0.030 0.000 2.612 84 L HA 0.131 4.472 4.340 0.002 0.000 0.230 84 L C 1.686 178.659 176.870 0.172 0.000 1.140 84 L CA -0.076 54.815 54.840 0.085 0.000 0.896 84 L CB -0.251 41.848 42.059 0.067 0.000 1.065 84 L HN 0.433 nan 8.230 nan 0.000 0.447 85 R N 0.391 120.983 120.500 0.154 0.000 4.090 85 R HA -0.186 4.155 4.340 0.002 0.000 0.204 85 R C -0.784 175.622 176.300 0.177 0.000 0.251 85 R CA 1.390 57.574 56.100 0.140 0.000 0.783 85 R CB -0.748 29.611 30.300 0.098 0.000 1.009 85 R HN 0.373 nan 8.270 nan 0.000 0.553 86 N N 0.255 119.042 118.700 0.144 0.000 2.264 86 N HA 0.432 5.173 4.740 0.002 0.000 0.288 86 N C -0.770 174.765 175.510 0.042 0.000 1.094 86 N CA 0.089 53.202 53.050 0.105 0.000 0.817 86 N CB 2.531 41.052 38.487 0.057 0.000 1.604 86 N HN 0.418 nan 8.380 nan 0.000 0.473 87 V N -1.194 118.704 119.914 -0.026 0.000 2.834 87 V HA 0.756 4.877 4.120 0.002 0.000 0.313 87 V C 0.030 176.113 176.094 -0.018 0.000 1.060 87 V CA -0.294 61.932 62.300 -0.123 0.000 0.989 87 V CB 1.612 33.213 31.823 -0.370 0.000 1.041 87 V HN 0.594 nan 8.190 nan 0.000 0.459 88 T N 3.179 117.717 114.554 -0.026 0.000 2.791 88 T HA 0.755 5.106 4.350 0.002 0.000 0.288 88 T C 0.052 174.762 174.700 0.017 0.000 0.999 88 T CA 0.112 62.222 62.100 0.016 0.000 0.952 88 T CB 1.156 70.024 68.868 -0.000 0.000 0.938 88 T HN 1.324 nan 8.240 nan 0.000 0.444 89 A N 3.472 126.336 122.820 0.073 0.000 2.327 89 A HA 0.605 4.926 4.320 0.002 0.000 0.283 89 A C 0.455 178.054 177.584 0.025 0.000 1.127 89 A CA -0.798 51.260 52.037 0.035 0.000 0.810 89 A CB 0.201 19.233 19.000 0.053 0.000 1.066 89 A HN 0.870 nan 8.150 nan 0.000 0.492 90 D N 1.273 121.676 120.400 0.004 0.000 2.425 90 D HA 0.138 4.779 4.640 0.002 0.000 0.274 90 D C 0.653 176.957 176.300 0.007 0.000 1.242 90 D CA -0.271 53.731 54.000 0.003 0.000 1.060 90 D CB 0.275 41.072 40.800 -0.004 0.000 1.112 90 D HN 0.409 nan 8.370 nan 0.000 0.561 91 K N -1.212 119.191 120.400 0.004 0.000 2.360 91 K HA -0.066 4.255 4.320 0.002 0.000 0.201 91 K C 0.487 177.089 176.600 0.002 0.000 1.046 91 K CA 0.961 57.251 56.287 0.005 0.000 0.945 91 K CB 0.031 32.532 32.500 0.003 0.000 0.750 91 K HN 0.344 nan 8.250 nan 0.000 0.464 92 D N -0.725 119.674 120.400 -0.002 0.000 2.339 92 D HA 0.050 4.691 4.640 0.002 0.000 0.217 92 D C 0.812 177.106 176.300 -0.011 0.000 1.050 92 D CA 0.562 54.558 54.000 -0.006 0.000 0.856 92 D CB 0.868 41.663 40.800 -0.009 0.000 0.922 92 D HN 0.331 nan 8.370 nan 0.000 0.518 93 G N 0.713 109.507 108.800 -0.009 0.000 2.137 93 G HA2 -0.257 3.704 3.960 0.002 0.000 0.237 93 G HA3 -0.257 3.704 3.960 0.002 0.000 0.237 93 G C 0.199 175.074 174.900 -0.042 0.000 1.002 93 G CA 0.100 45.188 45.100 -0.020 0.000 0.702 93 G HN 0.260 nan 8.290 nan 0.000 0.515 94 V N 0.500 120.393 119.914 -0.035 0.000 2.398 94 V HA 0.781 4.902 4.120 0.002 0.000 0.286 94 V C 0.542 176.605 176.094 -0.051 0.000 1.026 94 V CA -0.210 62.062 62.300 -0.046 0.000 0.868 94 V CB 1.658 33.461 31.823 -0.033 0.000 0.982 94 V HN 1.156 nan 8.190 nan 0.000 0.443 95 A N 3.791 126.563 122.820 -0.079 0.000 2.273 95 A HA 0.582 4.903 4.320 0.002 0.000 0.320 95 A C -0.365 177.158 177.584 -0.102 0.000 1.358 95 A CA -0.625 51.355 52.037 -0.095 0.000 0.910 95 A CB 0.139 19.054 19.000 -0.141 0.000 1.159 95 A HN 0.753 nan 8.150 nan 0.000 0.526 96 D N 1.862 122.220 120.400 -0.070 0.000 2.308 96 D HA 0.371 5.012 4.640 0.002 0.000 0.251 96 D C -0.368 175.891 176.300 -0.068 0.000 1.127 96 D CA 0.329 54.298 54.000 -0.051 0.000 0.876 96 D CB 1.843 42.631 40.800 -0.021 0.000 1.176 96 D HN 0.187 nan 8.370 nan 0.000 0.446 97 V N 1.715 121.591 119.914 -0.064 0.000 2.417 97 V HA 0.448 4.569 4.120 0.002 0.000 0.291 97 V C 0.117 176.239 176.094 0.047 0.000 1.024 97 V CA -0.467 61.790 62.300 -0.073 0.000 0.861 97 V CB 1.755 33.467 31.823 -0.185 0.000 0.985 97 V HN 0.511 nan 8.190 nan 0.000 0.436 98 S N 5.872 121.604 115.700 0.053 0.000 2.609 98 S HA 0.679 5.150 4.470 0.002 0.000 0.250 98 S C -1.108 173.541 174.600 0.083 0.000 1.112 98 S CA -0.343 57.916 58.200 0.099 0.000 1.102 98 S CB 0.235 63.466 63.200 0.051 0.000 1.124 98 S HN 0.564 nan 8.310 nan 0.000 0.460 99 I N 2.867 123.509 120.570 0.121 0.000 2.689 99 I HA 0.517 4.688 4.170 0.002 0.000 0.299 99 I C -0.319 175.871 176.117 0.123 0.000 1.059 99 I CA -0.684 60.686 61.300 0.116 0.000 1.055 99 I CB 2.289 40.382 38.000 0.155 0.000 1.243 99 I HN 0.529 nan 8.210 nan 0.000 0.425 100 E N 4.673 124.932 120.200 0.099 0.000 2.176 100 E HA 0.246 4.598 4.350 0.002 0.000 0.267 100 E C -1.721 174.938 176.600 0.098 0.000 0.893 100 E CA -0.548 55.912 56.400 0.100 0.000 0.761 100 E CB 1.598 31.340 29.700 0.070 0.000 1.133 100 E HN 0.466 nan 8.360 nan 0.000 0.409 101 D N 2.660 123.129 120.400 0.115 0.000 2.629 101 D HA 0.209 4.850 4.640 0.002 0.000 0.250 101 D C -0.508 175.850 176.300 0.098 0.000 1.126 101 D CA -0.477 53.584 54.000 0.102 0.000 0.852 101 D CB 2.101 42.971 40.800 0.116 0.000 1.335 101 D HN 0.318 nan 8.370 nan 0.000 0.518 102 S N 1.895 117.643 115.700 0.080 0.000 2.557 102 S HA 0.086 4.557 4.470 0.002 0.000 0.223 102 S C 1.512 176.170 174.600 0.096 0.000 0.969 102 S CA -0.248 57.999 58.200 0.080 0.000 0.927 102 S CB 0.697 63.935 63.200 0.063 0.000 0.806 102 S HN 0.418 nan 8.310 nan 0.000 0.489 103 V N 1.704 121.678 119.914 0.101 0.000 2.788 103 V HA 0.245 4.366 4.120 0.002 0.000 0.241 103 V C 1.025 177.237 176.094 0.196 0.000 1.083 103 V CA 0.258 62.645 62.300 0.144 0.000 1.103 103 V CB -0.297 31.558 31.823 0.055 0.000 0.800 103 V HN 0.538 nan 8.190 nan 0.000 0.476 104 I N -0.993 119.650 120.570 0.120 0.000 3.060 104 I HA 0.512 4.683 4.170 0.002 0.000 0.285 104 I C 0.139 176.342 176.117 0.144 0.000 1.190 104 I CA 0.480 61.859 61.300 0.132 0.000 1.363 104 I CB 0.844 38.902 38.000 0.097 0.000 1.396 104 I HN 0.138 nan 8.210 nan 0.000 0.607 105 S N 2.170 117.942 115.700 0.121 0.000 2.565 105 S HA 0.500 4.971 4.470 0.002 0.000 0.269 105 S C -0.123 174.491 174.600 0.024 0.000 1.153 105 S CA -0.877 57.374 58.200 0.085 0.000 0.835 105 S CB 1.508 64.765 63.200 0.094 0.000 1.122 105 S HN 0.701 nan 8.310 nan 0.000 0.462 106 L N 2.404 123.634 121.223 0.011 0.000 2.628 106 L HA 0.333 4.674 4.340 0.002 0.000 0.229 106 L C 0.579 177.441 176.870 -0.013 0.000 1.137 106 L CA 0.016 54.840 54.840 -0.027 0.000 0.909 106 L CB -0.178 41.873 42.059 -0.012 0.000 1.137 106 L HN 0.676 nan 8.230 nan 0.000 0.470 107 S N -1.788 113.917 115.700 0.008 0.000 2.705 107 S HA 0.839 5.310 4.470 0.002 0.000 0.280 107 S C 0.049 174.663 174.600 0.024 0.000 1.174 107 S CA -0.159 58.046 58.200 0.009 0.000 0.823 107 S CB 2.076 65.280 63.200 0.007 0.000 1.162 107 S HN 0.282 nan 8.310 nan 0.000 0.487 108 G N 1.126 109.937 108.800 0.019 0.000 2.698 108 G HA2 -0.190 3.771 3.960 0.002 0.000 0.233 108 G HA3 -0.190 3.771 3.960 0.002 0.000 0.233 108 G C -0.038 174.896 174.900 0.056 0.000 1.352 108 G CA 0.472 45.582 45.100 0.018 0.000 0.879 108 G HN 0.793 nan 8.290 nan 0.000 0.567 109 D N 0.159 120.582 120.400 0.038 0.000 2.190 109 D HA -0.025 4.616 4.640 0.002 0.000 0.200 109 D C 1.333 177.826 176.300 0.322 0.000 0.992 109 D CA 1.754 55.825 54.000 0.118 0.000 0.854 109 D CB -0.146 40.679 40.800 0.041 0.000 0.936 109 D HN 0.621 nan 8.370 nan 0.000 0.462 113 I N 4.126 124.537 120.570 -0.264 0.000 2.683 113 I HA 0.307 4.478 4.170 0.002 0.000 0.286 113 I C 1.719 177.724 176.117 -0.186 0.000 1.175 113 I CA 1.763 62.935 61.300 -0.213 0.000 1.429 113 I CB -0.205 37.712 38.000 -0.138 0.000 1.371 113 I HN 0.614 nan 8.210 nan 0.000 0.569 114 G N 6.083 114.789 108.800 -0.157 0.000 2.179 114 G HA2 -0.254 3.707 3.960 0.002 0.000 0.260 114 G HA3 -0.254 3.707 3.960 0.002 0.000 0.260 114 G C 0.673 175.496 174.900 -0.129 0.000 0.977 114 G CA -0.128 44.904 45.100 -0.113 0.000 0.641 114 G HN 0.578 nan 8.290 nan 0.000 0.533 115 R N -0.435 119.941 120.500 -0.207 0.000 2.602 115 R HA 0.678 5.019 4.340 0.002 0.000 0.237 115 R C -0.405 175.814 176.300 -0.134 0.000 1.219 115 R CA -0.222 55.744 56.100 -0.224 0.000 1.121 115 R CB 0.540 30.578 30.300 -0.438 0.000 1.408 115 R HN 0.125 nan 8.270 nan 0.000 0.559 116 T N 1.493 116.000 114.554 -0.078 0.000 2.797 116 T HA 0.327 4.678 4.350 0.002 0.000 0.279 116 T C -0.923 173.779 174.700 0.004 0.000 0.991 116 T CA -0.593 61.497 62.100 -0.017 0.000 0.979 116 T CB 1.176 70.060 68.868 0.027 0.000 0.943 116 T HN 0.152 nan 8.240 nan 0.000 0.444 117 L N 4.879 126.102 121.223 0.000 0.000 2.307 117 L HA 0.741 5.082 4.340 0.002 0.000 0.282 117 L C -1.040 175.832 176.870 0.003 0.000 1.051 117 L CA -0.237 54.604 54.840 0.003 0.000 0.804 117 L CB 1.058 43.144 42.059 0.044 0.000 1.197 117 L HN 0.426 nan 8.230 nan 0.000 0.431 118 V N 5.424 125.340 119.914 0.004 0.000 2.638 118 V HA 0.490 4.611 4.120 0.002 0.000 0.306 118 V C -0.688 175.408 176.094 0.004 0.000 1.052 118 V CA -0.805 61.450 62.300 -0.074 0.000 0.885 118 V CB 1.940 33.608 31.823 -0.257 0.000 0.999 118 V HN 0.566 nan 8.190 nan 0.000 0.424 119 V N 4.745 124.653 119.914 -0.011 0.000 2.435 119 V HA 0.573 4.694 4.120 0.002 0.000 0.290 119 V C -0.399 175.648 176.094 -0.077 0.000 1.030 119 V CA -0.175 62.167 62.300 0.069 0.000 0.881 119 V CB 1.311 33.185 31.823 0.085 0.000 0.983 119 V HN 0.903 nan 8.190 nan 0.000 0.445 120 H N 3.704 122.819 119.070 0.075 0.000 2.544 120 H HA 0.298 4.855 4.556 0.001 0.000 0.342 120 H C 0.666 176.114 175.328 0.201 0.000 1.185 120 H CA 0.046 56.148 56.048 0.090 0.000 1.264 120 H CB 2.082 31.872 29.762 0.048 0.000 1.607 120 H HN 0.853 nan 8.280 nan 0.000 0.550 121 E N 1.410 121.791 120.200 0.302 0.000 2.110 121 E HA -0.109 4.242 4.350 0.002 0.000 0.193 121 E C -0.421 176.292 176.600 0.188 0.000 0.988 121 E CA 1.191 57.745 56.400 0.256 0.000 0.804 121 E CB 0.383 30.179 29.700 0.161 0.000 0.745 121 E HN 0.442 nan 8.360 nan 0.000 0.458 122 K N -0.667 119.800 120.400 0.111 0.000 2.395 122 K HA 0.576 4.897 4.320 0.002 0.000 0.245 122 K C -0.917 175.661 176.600 -0.037 0.000 1.017 122 K CA -0.623 55.645 56.287 -0.032 0.000 0.852 122 K CB 1.696 34.196 32.500 -0.001 0.000 1.311 122 K HN 0.039 nan 8.250 nan 0.000 0.452 123 A N 1.487 124.258 122.820 -0.083 0.000 2.445 123 A HA 0.091 4.412 4.320 0.002 0.000 0.242 123 A C -0.177 177.409 177.584 0.004 0.000 1.075 123 A CA -0.034 51.980 52.037 -0.038 0.000 0.777 123 A CB -0.187 18.787 19.000 -0.043 0.000 1.013 123 A HN 0.796 nan 8.150 nan 0.000 0.493 140 A N 0.244 123.071 122.820 0.013 0.000 2.206 140 A HA 0.590 4.911 4.320 0.002 0.000 0.211 140 A C 2.071 179.702 177.584 0.078 0.000 1.158 140 A CA 1.545 53.565 52.037 -0.029 0.000 0.761 140 A CB -0.880 17.962 19.000 -0.263 0.000 0.801 140 A HN 2.212 nan 8.150 nan 0.000 0.473 141 G N -0.342 108.522 108.800 0.108 0.000 2.539 141 G HA2 -0.149 3.812 3.960 0.002 0.000 0.256 141 G HA3 -0.149 3.812 3.960 0.002 0.000 0.256 141 G C 0.457 175.514 174.900 0.262 0.000 1.233 141 G CA 0.524 45.717 45.100 0.154 0.000 0.936 141 G HN 1.801 nan 8.290 nan 0.000 0.571 142 S N 0.082 115.896 115.700 0.190 0.000 2.593 142 S HA 0.539 5.010 4.470 0.002 0.000 0.269 142 S C 0.519 175.187 174.600 0.113 0.000 1.334 142 S CA 0.419 58.706 58.200 0.144 0.000 1.015 142 S CB 0.834 64.081 63.200 0.079 0.000 0.912 142 S HN 0.809 nan 8.310 nan 0.000 0.541 143 R N 2.206 122.691 120.500 -0.025 0.000 2.196 143 R HA 0.322 4.663 4.340 0.002 0.000 0.340 143 R C 0.586 176.814 176.300 -0.120 0.000 1.043 143 R CA -0.306 55.662 56.100 -0.221 0.000 0.883 143 R CB 0.297 30.438 30.300 -0.266 0.000 1.078 143 R HN 0.657 nan 8.270 nan 0.000 0.462 144 L N 1.476 122.635 121.223 -0.107 0.000 2.131 144 L HA 0.144 4.485 4.340 0.002 0.000 0.206 144 L C 0.874 177.702 176.870 -0.070 0.000 1.087 144 L CA 0.716 55.519 54.840 -0.062 0.000 0.767 144 L CB -0.013 42.015 42.059 -0.050 0.000 0.917 144 L HN 0.637 nan 8.230 nan 0.000 0.441 145 A N -1.125 121.643 122.820 -0.087 0.000 2.604 145 A HA 0.616 4.937 4.320 0.002 0.000 0.295 145 A C -1.184 176.359 177.584 -0.068 0.000 1.067 145 A CA -0.564 51.435 52.037 -0.065 0.000 0.683 145 A CB 1.275 20.246 19.000 -0.048 0.000 1.281 145 A HN 0.246 nan 8.150 nan 0.000 0.407 146 C N -0.751 118.519 119.300 -0.049 0.000 3.321 146 C HA 1.062 5.524 4.460 0.002 0.000 0.329 146 C C 0.119 175.099 174.990 -0.017 0.000 1.394 146 C CA 0.019 59.012 59.018 -0.041 0.000 1.291 146 C CB 1.226 28.922 27.740 -0.074 0.000 1.606 146 C HN 2.461 nan 8.230 nan 0.000 0.463 147 G N -0.125 108.672 108.800 -0.004 0.000 2.623 147 G HA2 0.633 4.594 3.960 0.002 0.000 0.290 147 G HA3 0.633 4.594 3.960 0.002 0.000 0.290 147 G C -1.669 173.229 174.900 -0.002 0.000 1.437 147 G CA -0.507 44.592 45.100 -0.001 0.000 0.798 147 G HN 1.271 nan 8.290 nan 0.000 0.488 148 V N 0.873 120.782 119.914 -0.009 0.000 2.583 148 V HA 0.298 4.419 4.120 0.002 0.000 0.287 148 V C 0.489 176.564 176.094 -0.032 0.000 1.051 148 V CA -0.308 61.978 62.300 -0.024 0.000 1.010 148 V CB 1.292 33.102 31.823 -0.022 0.000 0.988 148 V HN 0.515 nan 8.190 nan 0.000 0.478 149 I N 4.353 124.877 120.570 -0.076 0.000 2.379 149 I HA 0.405 4.576 4.170 0.002 0.000 0.290 149 I C 0.977 177.030 176.117 -0.106 0.000 1.063 149 I CA 0.554 61.785 61.300 -0.115 0.000 1.351 149 I CB 0.556 38.383 38.000 -0.289 0.000 1.410 149 I HN 0.738 nan 8.210 nan 0.000 0.505 150 G N 6.544 115.309 108.800 -0.059 0.000 2.454 150 G HA2 0.667 4.628 3.960 0.002 0.000 0.329 150 G HA3 0.667 4.628 3.960 0.002 0.000 0.329 150 G C -0.406 174.471 174.900 -0.039 0.000 1.177 150 G CA -0.828 44.245 45.100 -0.045 0.000 0.951 150 G HN 0.481 nan 8.290 nan 0.000 0.485 151 I N 1.261 121.812 120.570 -0.032 0.000 2.533 151 I HA 0.179 4.351 4.170 0.002 0.000 0.284 151 I C 1.316 177.432 176.117 -0.002 0.000 1.109 151 I CA -0.010 61.279 61.300 -0.018 0.000 1.412 151 I CB 1.590 39.581 38.000 -0.016 0.000 1.396 151 I HN 0.579 nan 8.210 nan 0.000 0.543 152 A N 5.493 128.320 122.820 0.012 0.000 2.167 152 A HA 0.193 4.514 4.320 0.002 0.000 0.208 152 A C 0.547 178.147 177.584 0.027 0.000 1.198 152 A CA 0.370 52.418 52.037 0.019 0.000 0.863 152 A CB 0.456 19.470 19.000 0.023 0.000 0.904 152 A HN 0.791 nan 8.150 nan 0.000 0.484 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481