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 3gzq_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKVVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLXXX XXXXXXXXXH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADXXXXXX XXXXXXXXXX XSRLAcGVIG 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 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 T N -1.565 113.012 114.554 0.039 0.000 3.010 2 T HA 0.405 4.756 4.350 0.002 0.000 0.257 2 T C 0.386 175.136 174.700 0.084 0.000 1.020 2 T CA 0.629 62.764 62.100 0.059 0.000 0.938 2 T CB -0.055 68.850 68.868 0.062 0.000 1.049 2 T HN 0.706 nan 8.240 nan 0.000 0.522 3 K N 1.390 121.832 120.400 0.070 0.000 2.513 3 K HA 0.601 4.922 4.320 0.002 0.000 0.251 3 K C -1.274 175.354 176.600 0.047 0.000 0.939 3 K CA -0.807 55.531 56.287 0.085 0.000 0.793 3 K CB 2.565 35.124 32.500 0.097 0.000 1.241 3 K HN 0.145 nan 8.250 nan 0.000 0.431 4 V N 0.057 120.005 119.914 0.056 0.000 3.141 4 V HA 0.847 4.968 4.120 0.002 0.000 0.312 4 V C -1.341 174.792 176.094 0.065 0.000 1.157 4 V CA -0.784 61.529 62.300 0.021 0.000 1.041 4 V CB 1.779 33.562 31.823 -0.066 0.000 1.071 4 V HN 0.503 nan 8.190 nan 0.000 0.441 5 V N 0.798 120.734 119.914 0.038 0.000 3.049 5 V HA 0.805 4.926 4.120 0.002 0.000 0.309 5 V C -1.195 174.928 176.094 0.048 0.000 1.148 5 V CA -0.104 62.216 62.300 0.033 0.000 0.990 5 V CB 1.976 33.783 31.823 -0.027 0.000 1.039 5 V HN 1.532 nan 8.190 nan 0.000 0.430 6 C N 5.389 124.728 119.300 0.065 0.000 2.481 6 C HA 0.764 5.225 4.460 0.002 0.000 0.324 6 C C -0.826 174.180 174.990 0.026 0.000 1.170 6 C CA -0.351 58.702 59.018 0.057 0.000 1.361 6 C CB 0.844 28.666 27.740 0.136 0.000 1.977 6 C HN 0.799 nan 8.230 nan 0.000 0.459 7 V N 7.641 127.560 119.914 0.008 0.000 2.364 7 V HA 0.349 4.470 4.120 0.002 0.000 0.272 7 V C 0.115 176.213 176.094 0.006 0.000 1.036 7 V CA -0.166 62.135 62.300 0.001 0.000 0.880 7 V CB 1.137 32.956 31.823 -0.007 0.000 0.991 7 V HN 0.741 nan 8.190 nan 0.000 0.460 8 L N 6.444 127.675 121.223 0.012 0.000 2.290 8 L HA 0.549 4.890 4.340 0.002 0.000 0.284 8 L C 0.219 177.087 176.870 -0.003 0.000 1.078 8 L CA -0.041 54.807 54.840 0.014 0.000 0.815 8 L CB 0.623 42.703 42.059 0.035 0.000 1.162 8 L HN 0.568 nan 8.230 nan 0.000 0.435 9 K N 1.901 122.296 120.400 -0.008 0.000 2.512 9 K HA 0.812 5.133 4.320 0.002 0.000 0.263 9 K C -0.385 176.203 176.600 -0.020 0.000 0.966 9 K CA -0.790 55.487 56.287 -0.015 0.000 0.851 9 K CB 2.752 35.243 32.500 -0.015 0.000 1.395 9 K HN 0.706 nan 8.250 nan 0.000 0.440 10 G N -0.093 108.693 108.800 -0.023 0.000 2.815 10 G HA2 0.162 4.123 3.960 0.002 0.000 0.305 10 G HA3 0.162 4.123 3.960 0.002 0.000 0.305 10 G C -0.670 174.215 174.900 -0.024 0.000 1.277 10 G CA -0.382 44.702 45.100 -0.026 0.000 0.795 10 G HN 0.474 nan 8.290 nan 0.000 0.528 11 D N -0.413 119.972 120.400 -0.025 0.000 2.323 11 D HA 0.174 4.815 4.640 0.002 0.000 0.209 11 D C 1.455 177.744 176.300 -0.019 0.000 0.973 11 D CA 1.085 55.073 54.000 -0.020 0.000 0.874 11 D CB 0.617 41.406 40.800 -0.019 0.000 0.930 11 D HN 0.436 nan 8.370 nan 0.000 0.521 12 G N 0.697 109.484 108.800 -0.023 0.000 3.039 12 G HA2 0.310 4.271 3.960 0.002 0.000 0.159 12 G HA3 0.310 4.271 3.960 0.002 0.000 0.159 12 G C -1.726 173.160 174.900 -0.024 0.000 1.284 12 G CA -0.459 44.627 45.100 -0.022 0.000 0.996 12 G HN -0.089 nan 8.290 nan 0.000 0.592 13 P HA 0.192 nan 4.420 nan 0.000 0.255 13 P C 0.016 177.294 177.300 -0.036 0.000 1.248 13 P CA 0.008 63.091 63.100 -0.027 0.000 0.807 13 P CB 0.444 32.129 31.700 -0.025 0.000 1.150 14 V N 2.815 122.702 119.914 -0.045 0.000 2.508 14 V HA 0.163 4.284 4.120 0.002 0.000 0.281 14 V C 0.463 176.531 176.094 -0.043 0.000 1.041 14 V CA 0.269 62.534 62.300 -0.058 0.000 1.016 14 V CB 0.278 32.054 31.823 -0.078 0.000 0.984 14 V HN 0.306 nan 8.190 nan 0.000 0.478 15 Q N 3.795 123.569 119.800 -0.042 0.000 2.472 15 Q HA 0.830 5.171 4.340 0.002 0.000 0.281 15 Q C -0.581 175.401 176.000 -0.030 0.000 0.997 15 Q CA -0.850 54.936 55.803 -0.029 0.000 0.828 15 Q CB 2.654 31.377 28.738 -0.024 0.000 1.443 15 Q HN 0.824 nan 8.270 nan 0.000 0.390 16 G N 0.706 109.495 108.800 -0.020 0.000 2.441 16 G HA2 0.562 4.523 3.960 0.002 0.000 0.294 16 G HA3 0.562 4.523 3.960 0.002 0.000 0.294 16 G C -1.830 173.059 174.900 -0.017 0.000 1.393 16 G CA -0.851 44.235 45.100 -0.023 0.000 0.796 16 G HN 0.562 nan 8.290 nan 0.000 0.494 17 I N 0.816 121.367 120.570 -0.032 0.000 2.499 17 I HA 0.443 4.614 4.170 0.002 0.000 0.288 17 I C -0.903 175.158 176.117 -0.094 0.000 1.048 17 I CA -0.799 60.472 61.300 -0.048 0.000 1.062 17 I CB 2.021 39.989 38.000 -0.052 0.000 1.238 17 I HN 0.162 nan 8.210 nan 0.000 0.426 18 I N 5.513 126.023 120.570 -0.101 0.000 2.465 18 I HA 0.391 4.562 4.170 0.002 0.000 0.291 18 I C -0.487 175.425 176.117 -0.343 0.000 1.014 18 I CA -0.636 60.532 61.300 -0.220 0.000 1.093 18 I CB 1.780 39.724 38.000 -0.093 0.000 1.267 18 I HN 0.540 nan 8.210 nan 0.000 0.431 19 N N 5.666 123.938 118.700 -0.712 0.000 2.456 19 N HA 0.601 5.341 4.740 0.002 0.000 0.296 19 N C -1.300 173.701 175.510 -0.849 0.000 1.102 19 N CA -0.283 52.263 53.050 -0.839 0.000 0.924 19 N CB 2.236 39.748 38.487 -1.625 0.000 1.186 19 N HN 0.226 nan 8.380 nan 0.000 0.492 20 F N 0.187 119.915 119.950 -0.370 0.000 2.547 20 F HA 0.358 4.886 4.527 0.001 0.000 0.316 20 F C 0.391 176.189 175.800 -0.002 0.000 1.121 20 F CA -0.778 57.152 58.000 -0.117 0.000 0.911 20 F CB 1.990 40.956 39.000 -0.056 0.000 1.179 20 F HN 0.339 nan 8.300 nan 0.000 0.443 21 E N 2.185 122.595 120.200 0.351 0.000 2.272 21 E HA 0.353 4.704 4.350 0.002 0.000 0.269 21 E C -1.620 175.124 176.600 0.239 0.000 0.877 21 E CA -0.677 55.909 56.400 0.309 0.000 0.755 21 E CB 1.938 31.898 29.700 0.435 0.000 1.192 21 E HN 0.711 nan 8.360 nan 0.000 0.422 22 Q N 4.705 124.605 119.800 0.167 0.000 2.695 22 Q HA 0.212 4.553 4.340 0.002 0.000 0.246 22 Q C -0.118 175.938 176.000 0.093 0.000 0.961 22 Q CA -0.483 55.394 55.803 0.124 0.000 0.708 22 Q CB 0.757 29.559 28.738 0.107 0.000 1.282 22 Q HN 0.467 nan 8.270 nan 0.000 0.482 23 K N 1.165 121.616 120.400 0.086 0.000 2.288 23 K HA -0.006 4.315 4.320 0.002 0.000 0.201 23 K C -0.410 176.220 176.600 0.049 0.000 1.048 23 K CA 0.875 57.201 56.287 0.065 0.000 0.956 23 K CB 0.432 32.966 32.500 0.056 0.000 0.746 23 K HN 0.470 nan 8.250 nan 0.000 0.461 24 E N 0.528 120.757 120.200 0.048 0.000 2.158 24 E HA 0.191 4.542 4.350 0.002 0.000 0.271 24 E C -1.039 175.583 176.600 0.038 0.000 0.911 24 E CA -0.247 56.175 56.400 0.037 0.000 0.767 24 E CB 1.783 31.503 29.700 0.033 0.000 1.120 24 E HN -0.143 nan 8.360 nan 0.000 0.405 25 S N 3.834 119.551 115.700 0.030 0.000 2.546 25 S HA -0.017 4.453 4.470 0.002 0.000 0.290 25 S C 0.429 175.044 174.600 0.025 0.000 1.290 25 S CA -0.103 58.113 58.200 0.026 0.000 1.069 25 S CB -0.041 63.169 63.200 0.018 0.000 0.846 25 S HN 0.670 nan 8.310 nan 0.000 0.495 26 N N -0.294 118.422 118.700 0.026 0.000 2.863 26 N HA -0.143 4.598 4.740 0.002 0.000 0.245 26 N C 0.343 175.873 175.510 0.034 0.000 1.001 26 N CA 1.253 54.318 53.050 0.024 0.000 0.901 26 N CB -1.555 36.937 38.487 0.008 0.000 1.124 26 N HN 0.728 nan 8.380 nan 0.000 0.582 27 G N 0.400 109.227 108.800 0.043 0.000 2.537 27 G HA2 0.578 4.539 3.960 0.002 0.000 0.297 27 G HA3 0.578 4.539 3.960 0.002 0.000 0.297 27 G C -2.543 172.397 174.900 0.067 0.000 1.310 27 G CA -0.797 44.332 45.100 0.049 0.000 1.027 27 G HN -0.061 nan 8.290 nan 0.000 0.505 28 P HA 0.238 nan 4.420 nan 0.000 0.269 28 P C -0.487 176.879 177.300 0.109 0.000 1.209 28 P CA -0.295 62.855 63.100 0.085 0.000 0.776 28 P CB 1.080 32.822 31.700 0.071 0.000 0.876 29 V N 3.999 123.996 119.914 0.138 0.000 2.394 29 V HA 0.233 4.354 4.120 0.002 0.000 0.282 29 V C 0.518 176.733 176.094 0.202 0.000 1.031 29 V CA -0.482 61.931 62.300 0.187 0.000 0.881 29 V CB 0.964 32.923 31.823 0.228 0.000 0.982 29 V HN 0.410 nan 8.190 nan 0.000 0.451 30 K N 3.553 124.095 120.400 0.237 0.000 2.201 30 K HA 0.639 4.960 4.320 0.002 0.000 0.278 30 K C -1.061 175.749 176.600 0.351 0.000 1.027 30 K CA -0.445 56.004 56.287 0.268 0.000 0.909 30 K CB 1.879 34.522 32.500 0.239 0.000 1.062 30 K HN 0.461 nan 8.250 nan 0.000 0.465 31 V N 3.954 124.014 119.914 0.243 0.000 2.487 31 V HA 0.529 4.650 4.120 0.002 0.000 0.298 31 V C -0.981 175.218 176.094 0.175 0.000 1.028 31 V CA -0.857 61.425 62.300 -0.029 0.000 0.860 31 V CB 0.654 32.366 31.823 -0.184 0.000 0.991 31 V HN 0.951 nan 8.190 nan 0.000 0.427 32 W N 3.340 124.526 121.300 -0.189 0.000 3.137 32 W HA 0.930 5.592 4.660 0.002 0.000 0.324 32 W C -0.161 176.297 176.519 -0.103 0.000 1.253 32 W CA -0.079 57.199 57.345 -0.110 0.000 1.183 32 W CB 1.210 30.630 29.460 -0.068 0.000 1.424 32 W HN 1.038 nan 8.180 nan 0.000 0.566 33 G N 0.408 109.237 108.800 0.047 0.000 2.398 33 G HA2 0.448 4.409 3.960 0.002 0.000 0.251 33 G HA3 0.448 4.409 3.960 0.002 0.000 0.251 33 G C -1.562 173.328 174.900 -0.016 0.000 1.277 33 G CA -0.198 44.874 45.100 -0.048 0.000 0.927 33 G HN 1.171 nan 8.290 nan 0.000 0.477 34 S N -1.131 114.541 115.700 -0.046 0.000 2.541 34 S HA 0.786 5.257 4.470 0.002 0.000 0.271 34 S C -1.337 173.223 174.600 -0.066 0.000 1.133 34 S CA -0.634 57.536 58.200 -0.050 0.000 0.876 34 S CB 1.190 64.377 63.200 -0.022 0.000 1.105 34 S HN 0.800 nan 8.310 nan 0.000 0.470 35 I N 3.805 124.323 120.570 -0.087 0.000 2.533 35 I HA 0.500 4.671 4.170 0.002 0.000 0.290 35 I C -0.396 175.672 176.117 -0.082 0.000 1.056 35 I CA -0.779 60.469 61.300 -0.087 0.000 1.057 35 I CB 2.221 40.145 38.000 -0.126 0.000 1.240 35 I HN 0.640 nan 8.210 nan 0.000 0.423 36 K N 2.875 123.234 120.400 -0.067 0.000 2.346 36 K HA 0.850 5.170 4.320 0.002 0.000 0.238 36 K C 0.508 177.068 176.600 -0.067 0.000 1.039 36 K CA -0.443 55.808 56.287 -0.060 0.000 0.861 36 K CB 2.032 34.508 32.500 -0.040 0.000 1.278 36 K HN 0.748 nan 8.250 nan 0.000 0.460 37 G N 0.075 108.840 108.800 -0.058 0.000 2.157 37 G HA2 -0.203 3.758 3.960 0.002 0.000 0.248 37 G HA3 -0.203 3.758 3.960 0.002 0.000 0.248 37 G C -0.270 174.584 174.900 -0.076 0.000 0.979 37 G CA 0.151 45.218 45.100 -0.055 0.000 0.650 37 G HN 0.355 nan 8.290 nan 0.000 0.529 38 L N 1.578 122.737 121.223 -0.105 0.000 2.379 38 L HA 0.585 4.926 4.340 0.002 0.000 0.269 38 L C 1.488 178.345 176.870 -0.023 0.000 1.084 38 L CA -0.315 54.425 54.840 -0.166 0.000 0.802 38 L CB 1.184 43.047 42.059 -0.327 0.000 1.175 38 L HN 0.335 nan 8.230 nan 0.000 0.448 39 T N -1.543 113.058 114.554 0.077 0.000 2.919 39 T HA 0.083 4.434 4.350 0.002 0.000 0.302 39 T C 0.048 174.882 174.700 0.222 0.000 1.031 39 T CA -0.735 61.457 62.100 0.154 0.000 1.127 39 T CB 0.845 69.817 68.868 0.174 0.000 0.952 39 T HN 0.644 nan 8.240 nan 0.000 0.540 40 E N 1.408 121.674 120.200 0.110 0.000 2.502 40 E HA 0.376 4.727 4.350 0.002 0.000 0.261 40 E C 0.801 177.444 176.600 0.072 0.000 0.974 40 E CA 0.814 57.263 56.400 0.082 0.000 0.936 40 E CB -0.501 29.224 29.700 0.040 0.000 0.926 40 E HN 1.138 nan 8.360 nan 0.000 0.459 41 G N 2.561 111.394 108.800 0.056 0.000 2.318 41 G HA2 -0.127 3.834 3.960 0.002 0.000 0.367 41 G HA3 -0.127 3.834 3.960 0.002 0.000 0.367 41 G C -1.060 173.812 174.900 -0.046 0.000 1.260 41 G CA -0.551 44.538 45.100 -0.017 0.000 1.055 41 G HN 0.547 nan 8.290 nan 0.000 0.484 42 L N 1.272 122.401 121.223 -0.156 0.000 2.334 42 L HA 0.613 4.954 4.340 0.002 0.000 0.277 42 L C -0.013 176.655 176.870 -0.337 0.000 1.075 42 L CA -0.766 53.996 54.840 -0.131 0.000 0.804 42 L CB 1.300 43.316 42.059 -0.072 0.000 1.174 42 L HN 0.567 nan 8.230 nan 0.000 0.438 43 H N 1.558 120.640 119.070 0.021 0.000 2.782 43 H HA 0.215 4.771 4.556 0.001 0.000 0.347 43 H C -0.058 175.308 175.328 0.064 0.000 1.038 43 H CA -0.657 55.428 56.048 0.062 0.000 1.255 43 H CB 2.069 31.855 29.762 0.040 0.000 1.623 43 H HN 0.767 nan 8.280 nan 0.000 0.525 44 G N 1.854 110.784 108.800 0.216 0.000 2.484 44 G HA2 0.196 4.157 3.960 0.002 0.000 0.235 44 G HA3 0.196 4.157 3.960 0.002 0.000 0.235 44 G C -0.828 174.038 174.900 -0.057 0.000 1.282 44 G CA -0.034 45.111 45.100 0.075 0.000 0.857 44 G HN 0.513 nan 8.290 nan 0.000 0.571 45 F N 2.139 121.686 119.950 -0.672 0.000 2.612 45 F HA 0.456 4.984 4.527 0.001 0.000 0.332 45 F C -0.546 174.932 175.800 -0.536 0.000 1.167 45 F CA -1.051 56.707 58.000 -0.403 0.000 0.970 45 F CB 1.397 40.303 39.000 -0.156 0.000 1.234 45 F HN 0.615 nan 8.300 nan 0.000 0.453 46 H N 3.365 122.378 119.070 -0.095 0.000 2.894 46 H HA 0.471 5.028 4.556 0.001 0.000 0.367 46 H C -1.082 174.147 175.328 -0.166 0.000 1.144 46 H CA -1.091 54.836 56.048 -0.202 0.000 1.180 46 H CB 2.188 31.663 29.762 -0.477 0.000 1.758 46 H HN 0.234 nan 8.280 nan 0.000 0.541 47 V N 3.705 123.588 119.914 -0.053 0.000 2.461 47 V HA 0.104 4.225 4.120 0.002 0.000 0.275 47 V C 0.302 176.363 176.094 -0.055 0.000 1.047 47 V CA -0.244 62.033 62.300 -0.038 0.000 0.955 47 V CB 0.202 31.989 31.823 -0.059 0.000 0.988 47 V HN 0.768 nan 8.190 nan 0.000 0.471 48 H N 2.601 121.590 119.070 -0.135 0.000 2.595 48 H HA 0.254 4.811 4.556 0.002 0.000 0.346 48 H C 0.797 176.016 175.328 -0.180 0.000 1.181 48 H CA -0.524 55.452 56.048 -0.119 0.000 1.242 48 H CB 2.309 32.017 29.762 -0.091 0.000 1.652 48 H HN 0.746 nan 8.280 nan 0.000 0.548 49 E N 1.578 121.702 120.200 -0.128 0.000 2.077 49 E HA -0.102 4.249 4.350 0.002 0.000 0.193 49 E C -0.491 175.758 176.600 -0.586 0.000 0.989 49 E CA 1.071 57.210 56.400 -0.436 0.000 0.800 49 E CB 0.276 29.519 29.700 -0.763 0.000 0.746 49 E HN 0.238 nan 8.360 nan 0.000 0.452 50 F N -0.659 119.294 119.950 0.005 0.000 2.469 50 F HA 0.422 4.950 4.527 0.001 0.000 0.332 50 F C 0.883 176.653 175.800 -0.050 0.000 1.103 50 F CA -0.817 57.167 58.000 -0.027 0.000 0.979 50 F CB 1.875 40.875 39.000 -0.001 0.000 1.137 50 F HN -0.145 nan 8.300 nan 0.000 0.463 51 G N 1.448 110.320 108.800 0.120 0.000 3.541 51 G HA2 0.130 4.090 3.960 0.002 0.000 0.253 51 G HA3 0.130 4.090 3.960 0.002 0.000 0.253 51 G C -0.840 174.087 174.900 0.044 0.000 1.017 51 G CA -0.117 45.002 45.100 0.033 0.000 1.832 51 G HN 0.497 nan 8.290 nan 0.000 0.649 52 D N 0.250 120.692 120.400 0.070 0.000 2.462 52 D HA 0.108 4.749 4.640 0.002 0.000 0.245 52 D C 0.098 176.406 176.300 0.013 0.000 1.122 52 D CA -0.585 53.433 54.000 0.030 0.000 0.864 52 D CB 0.640 41.449 40.800 0.015 0.000 1.098 52 D HN 0.230 nan 8.370 nan 0.000 0.541 53 N N 2.478 121.175 118.700 -0.005 0.000 2.238 53 N HA -0.053 4.688 4.740 0.002 0.000 0.222 53 N C 1.090 176.591 175.510 -0.015 0.000 1.133 53 N CA 0.099 53.142 53.050 -0.012 0.000 0.854 53 N CB 0.535 39.013 38.487 -0.015 0.000 1.041 53 N HN 0.419 nan 8.380 nan 0.000 0.510 54 T N -2.513 112.031 114.554 -0.018 0.000 2.881 54 T HA -0.024 4.327 4.350 0.002 0.000 0.270 54 T C 1.115 175.804 174.700 -0.018 0.000 1.068 54 T CA 0.908 62.995 62.100 -0.021 0.000 1.131 54 T CB -0.029 68.822 68.868 -0.028 0.000 0.871 54 T HN 0.163 nan 8.240 nan 0.000 0.479 55 A N 0.578 123.389 122.820 -0.016 0.000 3.113 55 A HA 0.743 5.064 4.320 0.002 0.000 0.307 55 A C 1.206 178.781 177.584 -0.014 0.000 1.025 55 A CA -0.048 51.980 52.037 -0.014 0.000 1.012 55 A CB -0.740 18.254 19.000 -0.011 0.000 1.085 55 A HN 1.077 nan 8.150 nan 0.000 0.519 56 G N -0.388 108.402 108.800 -0.017 0.000 2.574 56 G HA2 -0.371 3.590 3.960 0.002 0.000 0.282 56 G HA3 -0.371 3.590 3.960 0.002 0.000 0.282 56 G C 1.104 175.988 174.900 -0.027 0.000 1.257 56 G CA 0.289 45.377 45.100 -0.021 0.000 0.956 56 G HN 0.950 nan 8.290 nan 0.000 0.560 57 c N 0.910 119.487 118.600 -0.038 0.000 2.456 57 c HA 0.159 4.730 4.570 0.002 0.000 0.279 57 c C 3.195 177.252 174.090 -0.055 0.000 1.427 57 c CA 2.083 58.375 56.329 -0.062 0.000 1.778 57 c CB -1.697 40.765 42.510 -0.080 0.000 1.842 57 c HN 1.133 nan 8.230 nan 0.000 0.531 58 T N -0.212 114.327 114.554 -0.025 0.000 3.007 58 T HA -0.095 4.256 4.350 0.002 0.000 0.270 58 T C 1.439 176.150 174.700 0.018 0.000 1.107 58 T CA 1.700 63.799 62.100 -0.002 0.000 1.118 58 T CB -0.430 68.441 68.868 0.004 0.000 0.889 58 T HN 0.608 nan 8.240 nan 0.000 0.506 59 S N 0.237 115.946 115.700 0.014 0.000 2.577 59 S HA 0.592 5.063 4.470 0.002 0.000 0.219 59 S C 2.002 176.658 174.600 0.094 0.000 0.962 59 S CA 0.025 58.245 58.200 0.034 0.000 0.921 59 S CB -0.012 63.190 63.200 0.003 0.000 0.789 59 S HN 0.621 nan 8.310 nan 0.000 0.497 60 A N 1.548 124.413 122.820 0.074 0.000 2.168 60 A HA 0.510 4.831 4.320 0.002 0.000 0.215 60 A C 1.581 179.327 177.584 0.271 0.000 1.152 60 A CA 0.660 52.764 52.037 0.111 0.000 0.716 60 A CB -1.192 17.761 19.000 -0.077 0.000 0.794 60 A HN 1.413 nan 8.150 nan 0.000 0.465 61 G N -1.071 107.914 108.800 0.308 0.000 2.693 61 G HA2 -0.116 3.845 3.960 0.002 0.000 0.226 61 G HA3 -0.116 3.845 3.960 0.002 0.000 0.226 61 G C -2.759 172.329 174.900 0.312 0.000 1.354 61 G CA -0.343 44.984 45.100 0.379 0.000 0.873 61 G HN 0.416 nan 8.290 nan 0.000 0.562 62 P HA 0.224 nan 4.420 nan 0.000 0.274 62 P C 0.139 177.391 177.300 -0.079 0.000 1.256 62 P CA -0.289 62.859 63.100 0.081 0.000 0.795 62 P CB 0.112 31.816 31.700 0.006 0.000 1.038 63 H N -0.414 118.318 119.070 -0.563 0.000 3.064 63 H HA -0.056 4.501 4.556 0.001 0.000 0.329 63 H C 0.086 175.196 175.328 -0.362 0.000 1.020 63 H CA -0.254 55.331 56.048 -0.771 0.000 1.402 63 H CB -0.016 29.056 29.762 -1.149 0.000 1.379 63 H HN 0.314 nan 8.280 nan 0.000 0.594 64 F N 3.720 123.491 119.950 -0.299 0.000 2.571 64 F HA -0.005 4.523 4.527 0.001 0.000 0.384 64 F C 0.136 175.863 175.800 -0.122 0.000 1.058 64 F CA -0.291 57.585 58.000 -0.206 0.000 1.200 64 F CB -0.040 38.844 39.000 -0.193 0.000 1.077 64 F HN 0.496 nan 8.300 nan 0.000 0.558 65 N N 6.419 124.828 118.700 -0.485 0.000 2.785 65 N HA 0.316 5.057 4.740 0.002 0.000 0.224 65 N C -2.983 172.291 175.510 -0.394 0.000 1.448 65 N CA -1.164 51.630 53.050 -0.426 0.000 0.748 65 N CB 0.510 38.967 38.487 -0.049 0.000 1.385 65 N HN 0.158 nan 8.380 nan 0.000 0.538 66 P HA 0.156 nan 4.420 nan 0.000 0.268 66 P C -0.237 176.979 177.300 -0.139 0.000 1.208 66 P CA 0.033 62.973 63.100 -0.267 0.000 0.777 66 P CB 0.919 32.490 31.700 -0.216 0.000 0.875 81 V N 1.351 121.184 119.914 -0.134 0.000 2.317 81 V HA -0.248 3.873 4.120 0.002 0.000 0.251 81 V C 2.211 178.266 176.094 -0.065 0.000 1.065 81 V CA 2.681 64.824 62.300 -0.262 0.000 1.049 81 V CB -0.625 30.778 31.823 -0.700 0.000 0.651 81 V HN 1.045 nan 8.190 nan 0.000 0.450 82 G N -0.867 107.947 108.800 0.023 0.000 2.920 82 G HA2 -0.048 3.912 3.960 0.002 0.000 0.208 82 G HA3 -0.048 3.912 3.960 0.002 0.000 0.208 82 G C 0.100 175.061 174.900 0.102 0.000 1.159 82 G CA -0.101 45.065 45.100 0.110 0.000 0.784 82 G HN 0.464 nan 8.290 nan 0.000 0.535 83 D N 0.557 121.059 120.400 0.170 0.000 2.338 83 D HA 0.226 4.867 4.640 0.002 0.000 0.255 83 D C 1.106 177.503 176.300 0.162 0.000 1.237 83 D CA -0.058 54.100 54.000 0.264 0.000 0.883 83 D CB 1.626 42.629 40.800 0.337 0.000 1.087 83 D HN 0.056 nan 8.370 nan 0.000 0.485 84 L N 1.701 122.992 121.223 0.115 0.000 2.667 84 L HA 0.270 4.611 4.340 0.002 0.000 0.232 84 L C 1.370 178.346 176.870 0.176 0.000 1.138 84 L CA -0.126 54.793 54.840 0.132 0.000 0.921 84 L CB -0.328 41.789 42.059 0.096 0.000 1.180 84 L HN 0.610 nan 8.230 nan 0.000 0.487 85 G N 0.513 109.402 108.800 0.148 0.000 2.545 85 G HA2 -0.219 3.742 3.960 0.002 0.000 0.216 85 G HA3 -0.219 3.742 3.960 0.002 0.000 0.216 85 G C -0.654 174.312 174.900 0.110 0.000 1.314 85 G CA -0.764 44.413 45.100 0.127 0.000 0.906 85 G HN 0.161 nan 8.290 nan 0.000 0.563 86 N N 0.101 118.849 118.700 0.080 0.000 2.443 86 N HA 0.602 5.343 4.740 0.002 0.000 0.295 86 N C 0.416 175.921 175.510 -0.008 0.000 1.076 86 N CA 0.260 53.339 53.050 0.049 0.000 0.919 86 N CB 1.861 40.369 38.487 0.035 0.000 1.176 86 N HN 1.274 nan 8.380 nan 0.000 0.487 87 V N -0.918 118.949 119.914 -0.078 0.000 2.713 87 V HA 0.661 4.782 4.120 0.002 0.000 0.307 87 V C 0.176 176.246 176.094 -0.040 0.000 1.052 87 V CA -0.405 61.795 62.300 -0.165 0.000 0.967 87 V CB 1.522 33.083 31.823 -0.435 0.000 1.019 87 V HN 0.522 nan 8.190 nan 0.000 0.459 88 T N 3.527 118.057 114.554 -0.041 0.000 2.791 88 T HA 0.733 5.084 4.350 0.002 0.000 0.288 88 T C 0.060 174.768 174.700 0.013 0.000 0.999 88 T CA 0.131 62.235 62.100 0.006 0.000 0.952 88 T CB 1.075 69.939 68.868 -0.007 0.000 0.938 88 T HN 1.307 nan 8.240 nan 0.000 0.444 89 A N 3.622 126.485 122.820 0.072 0.000 2.309 89 A HA 0.620 4.941 4.320 0.002 0.000 0.298 89 A C 0.407 178.010 177.584 0.033 0.000 1.165 89 A CA -0.827 51.237 52.037 0.045 0.000 0.821 89 A CB 0.277 19.325 19.000 0.081 0.000 1.102 89 A HN 0.859 nan 8.150 nan 0.000 0.500 90 D N 1.665 122.072 120.400 0.011 0.000 2.469 90 D HA 0.261 4.902 4.640 0.002 0.000 0.278 90 D C 0.500 176.807 176.300 0.012 0.000 1.231 90 D CA -0.384 53.621 54.000 0.009 0.000 1.075 90 D CB 0.212 41.012 40.800 0.000 0.000 1.121 90 D HN 0.241 nan 8.370 nan 0.000 0.571 91 K N -0.775 119.630 120.400 0.008 0.000 2.283 91 K HA 0.011 4.332 4.320 0.002 0.000 0.202 91 K C 0.732 177.335 176.600 0.006 0.000 1.048 91 K CA 0.990 57.282 56.287 0.009 0.000 0.948 91 K CB -0.143 32.360 32.500 0.006 0.000 0.742 91 K HN 0.324 nan 8.250 nan 0.000 0.458 92 D N -0.444 119.958 120.400 0.002 0.000 2.339 92 D HA 0.109 4.750 4.640 0.002 0.000 0.217 92 D C 0.788 177.085 176.300 -0.005 0.000 1.050 92 D CA 0.696 54.695 54.000 -0.002 0.000 0.856 92 D CB 0.549 41.346 40.800 -0.005 0.000 0.922 92 D HN 0.328 nan 8.370 nan 0.000 0.518 93 G N 0.557 109.356 108.800 -0.002 0.000 2.143 93 G HA2 -0.262 3.699 3.960 0.002 0.000 0.249 93 G HA3 -0.262 3.699 3.960 0.002 0.000 0.249 93 G C 0.254 175.135 174.900 -0.030 0.000 0.981 93 G CA 0.136 45.230 45.100 -0.010 0.000 0.665 93 G HN 0.268 nan 8.290 nan 0.000 0.528 94 V N 0.668 120.567 119.914 -0.025 0.000 2.394 94 V HA 0.774 4.895 4.120 0.002 0.000 0.282 94 V C 0.583 176.652 176.094 -0.040 0.000 1.031 94 V CA -0.174 62.105 62.300 -0.036 0.000 0.881 94 V CB 1.628 33.436 31.823 -0.026 0.000 0.982 94 V HN 1.142 nan 8.190 nan 0.000 0.451 95 A N 3.624 126.404 122.820 -0.067 0.000 2.256 95 A HA 0.623 4.944 4.320 0.002 0.000 0.317 95 A C -0.497 177.034 177.584 -0.090 0.000 1.318 95 A CA -0.612 51.375 52.037 -0.083 0.000 0.894 95 A CB 0.241 19.164 19.000 -0.129 0.000 1.165 95 A HN 0.747 nan 8.150 nan 0.000 0.525 96 D N 1.619 121.982 120.400 -0.062 0.000 2.308 96 D HA 0.419 5.060 4.640 0.002 0.000 0.251 96 D C -0.334 175.929 176.300 -0.063 0.000 1.127 96 D CA 0.312 54.285 54.000 -0.044 0.000 0.876 96 D CB 1.684 42.474 40.800 -0.016 0.000 1.176 96 D HN 0.178 nan 8.370 nan 0.000 0.446 97 V N 1.700 121.582 119.914 -0.055 0.000 2.417 97 V HA 0.518 4.639 4.120 0.002 0.000 0.291 97 V C 0.029 176.150 176.094 0.045 0.000 1.024 97 V CA -0.510 61.750 62.300 -0.066 0.000 0.861 97 V CB 1.746 33.475 31.823 -0.157 0.000 0.985 97 V HN 0.511 nan 8.190 nan 0.000 0.436 98 S N 5.912 121.638 115.700 0.045 0.000 2.673 98 S HA 0.708 5.179 4.470 0.002 0.000 0.256 98 S C -1.099 173.543 174.600 0.070 0.000 1.141 98 S CA -0.351 57.901 58.200 0.086 0.000 1.109 98 S CB 0.234 63.461 63.200 0.044 0.000 1.101 98 S HN 0.557 nan 8.310 nan 0.000 0.471 99 I N 2.865 123.497 120.570 0.102 0.000 2.730 99 I HA 0.532 4.703 4.170 0.002 0.000 0.298 99 I C -0.361 175.822 176.117 0.109 0.000 1.089 99 I CA -0.718 60.642 61.300 0.100 0.000 1.041 99 I CB 2.339 40.417 38.000 0.130 0.000 1.235 99 I HN 0.522 nan 8.210 nan 0.000 0.423 100 E N 4.383 124.639 120.200 0.094 0.000 2.210 100 E HA 0.305 4.656 4.350 0.002 0.000 0.266 100 E C -1.802 174.860 176.600 0.103 0.000 0.883 100 E CA -0.541 55.919 56.400 0.099 0.000 0.761 100 E CB 1.903 31.647 29.700 0.072 0.000 1.156 100 E HN 0.540 nan 8.360 nan 0.000 0.412 101 D N 2.584 123.057 120.400 0.122 0.000 2.863 101 D HA 0.205 4.846 4.640 0.002 0.000 0.245 101 D C -0.673 175.697 176.300 0.117 0.000 1.211 101 D CA -0.467 53.605 54.000 0.120 0.000 0.888 101 D CB 2.118 43.004 40.800 0.142 0.000 1.483 101 D HN 0.340 nan 8.370 nan 0.000 0.533 102 S N 1.862 117.622 115.700 0.099 0.000 2.568 102 S HA 0.106 4.576 4.470 0.002 0.000 0.232 102 S C 1.398 176.065 174.600 0.112 0.000 0.975 102 S CA -0.247 58.010 58.200 0.095 0.000 0.949 102 S CB 0.817 64.061 63.200 0.072 0.000 0.829 102 S HN 0.409 nan 8.310 nan 0.000 0.479 103 V N 1.642 121.633 119.914 0.127 0.000 2.690 103 V HA 0.260 4.381 4.120 0.002 0.000 0.240 103 V C 1.011 177.238 176.094 0.222 0.000 1.078 103 V CA 0.172 62.573 62.300 0.168 0.000 1.102 103 V CB -0.260 31.615 31.823 0.087 0.000 0.800 103 V HN 0.548 nan 8.190 nan 0.000 0.479 104 I N -0.868 119.797 120.570 0.157 0.000 3.060 104 I HA 0.477 4.648 4.170 0.002 0.000 0.285 104 I C 0.171 176.394 176.117 0.176 0.000 1.190 104 I CA 0.562 61.968 61.300 0.176 0.000 1.363 104 I CB 0.703 38.789 38.000 0.144 0.000 1.396 104 I HN 0.156 nan 8.210 nan 0.000 0.607 105 S N 2.142 117.934 115.700 0.153 0.000 2.596 105 S HA 0.527 4.998 4.470 0.002 0.000 0.270 105 S C -0.161 174.466 174.600 0.044 0.000 1.155 105 S CA -0.892 57.372 58.200 0.106 0.000 0.827 105 S CB 1.522 64.789 63.200 0.112 0.000 1.130 105 S HN 0.690 nan 8.310 nan 0.000 0.467 106 L N 2.353 123.593 121.223 0.030 0.000 2.700 106 L HA 0.368 4.709 4.340 0.002 0.000 0.234 106 L C 0.423 177.293 176.870 0.000 0.000 1.156 106 L CA -0.048 54.787 54.840 -0.007 0.000 0.946 106 L CB -0.117 41.943 42.059 0.002 0.000 1.216 106 L HN 0.664 nan 8.230 nan 0.000 0.493 107 S N -1.835 113.877 115.700 0.019 0.000 2.656 107 S HA 0.820 5.290 4.470 0.002 0.000 0.273 107 S C 0.003 174.619 174.600 0.028 0.000 1.168 107 S CA -0.120 58.090 58.200 0.016 0.000 0.817 107 S CB 2.032 65.239 63.200 0.012 0.000 1.146 107 S HN 0.317 nan 8.310 nan 0.000 0.475 108 G N 1.386 110.198 108.800 0.020 0.000 2.598 108 G HA2 -0.200 3.761 3.960 0.002 0.000 0.244 108 G HA3 -0.200 3.761 3.960 0.002 0.000 0.244 108 G C -0.036 174.890 174.900 0.044 0.000 1.302 108 G CA 0.604 45.711 45.100 0.012 0.000 0.903 108 G HN 0.814 nan 8.290 nan 0.000 0.575 109 D N -0.214 120.191 120.400 0.008 0.000 2.218 109 D HA -0.013 4.628 4.640 0.002 0.000 0.204 109 D C 1.729 178.195 176.300 0.277 0.000 0.976 109 D CA 1.576 55.618 54.000 0.070 0.000 0.853 109 D CB -0.210 40.571 40.800 -0.033 0.000 0.939 109 D HN 0.649 nan 8.370 nan 0.000 0.481 110 H N -1.026 118.114 119.070 0.116 0.000 2.507 110 H HA 0.219 4.776 4.556 0.002 0.000 0.294 110 H C 0.246 175.731 175.328 0.262 0.000 1.064 110 H CA -0.881 55.293 56.048 0.211 0.000 1.138 110 H CB 0.291 30.115 29.762 0.104 0.000 1.515 110 H HN 0.015 nan 8.280 nan 0.000 0.547 111 C N 2.383 121.838 119.300 0.259 0.000 2.633 111 C HA 0.015 4.476 4.460 0.002 0.000 0.415 111 C C 2.005 176.935 174.990 -0.100 0.000 1.393 111 C CA -0.129 58.931 59.018 0.070 0.000 1.700 111 C CB -1.359 26.394 27.740 0.022 0.000 2.541 111 C HN 0.725 nan 8.230 nan 0.000 0.603 112 I N 4.555 125.009 120.570 -0.194 0.000 4.018 112 I HA 0.355 4.526 4.170 0.002 0.000 0.337 112 I C 0.437 176.334 176.117 -0.367 0.000 1.327 112 I CA -0.164 60.898 61.300 -0.395 0.000 1.100 112 I CB -0.327 37.434 38.000 -0.397 0.000 1.025 112 I HN 0.470 nan 8.210 nan 0.000 0.396 113 I N 3.596 124.012 120.570 -0.255 0.000 2.683 113 I HA 0.148 4.319 4.170 0.002 0.000 0.286 113 I C 1.531 177.538 176.117 -0.184 0.000 1.175 113 I CA 1.244 62.422 61.300 -0.203 0.000 1.429 113 I CB 0.344 38.266 38.000 -0.129 0.000 1.371 113 I HN 0.541 nan 8.210 nan 0.000 0.569 114 G N 4.901 113.605 108.800 -0.160 0.000 2.162 114 G HA2 -0.249 3.712 3.960 0.002 0.000 0.260 114 G HA3 -0.249 3.712 3.960 0.002 0.000 0.260 114 G C 0.463 175.277 174.900 -0.143 0.000 0.976 114 G CA -0.125 44.902 45.100 -0.121 0.000 0.655 114 G HN 0.637 nan 8.290 nan 0.000 0.533 115 R N -0.624 119.740 120.500 -0.226 0.000 2.603 115 R HA 0.690 5.031 4.340 0.002 0.000 0.231 115 R C -0.385 175.812 176.300 -0.172 0.000 1.263 115 R CA -0.249 55.702 56.100 -0.248 0.000 1.102 115 R CB 0.540 30.558 30.300 -0.470 0.000 1.527 115 R HN 0.124 nan 8.270 nan 0.000 0.554 116 T N 1.510 115.987 114.554 -0.128 0.000 2.807 116 T HA 0.319 4.670 4.350 0.002 0.000 0.279 116 T C -0.983 173.681 174.700 -0.060 0.000 0.993 116 T CA -0.607 61.449 62.100 -0.074 0.000 0.970 116 T CB 1.218 70.063 68.868 -0.038 0.000 0.950 116 T HN 0.153 nan 8.240 nan 0.000 0.441 117 L N 5.010 126.200 121.223 -0.055 0.000 2.289 117 L HA 0.728 5.069 4.340 0.002 0.000 0.285 117 L C -0.999 175.860 176.870 -0.018 0.000 1.049 117 L CA -0.212 54.599 54.840 -0.047 0.000 0.804 117 L CB 0.943 42.996 42.059 -0.010 0.000 1.195 117 L HN 0.429 nan 8.230 nan 0.000 0.428 118 V N 5.481 125.400 119.914 0.009 0.000 2.656 118 V HA 0.499 4.620 4.120 0.002 0.000 0.307 118 V C -0.643 175.558 176.094 0.178 0.000 1.051 118 V CA -0.821 61.506 62.300 0.045 0.000 0.893 118 V CB 1.948 33.731 31.823 -0.068 0.000 0.999 118 V HN 0.565 nan 8.190 nan 0.000 0.426 119 V N 4.446 124.479 119.914 0.198 0.000 2.435 119 V HA 0.535 4.656 4.120 0.002 0.000 0.290 119 V C -0.414 175.806 176.094 0.209 0.000 1.030 119 V CA -0.209 62.246 62.300 0.258 0.000 0.881 119 V CB 1.337 33.265 31.823 0.175 0.000 0.983 119 V HN 0.966 nan 8.190 nan 0.000 0.445 120 H N 3.899 123.093 119.070 0.206 0.000 2.525 120 H HA 0.338 4.895 4.556 0.002 0.000 0.340 120 H C 0.825 176.319 175.328 0.278 0.000 1.168 120 H CA 0.253 56.440 56.048 0.232 0.000 1.247 120 H CB 2.153 32.107 29.762 0.320 0.000 1.568 120 H HN 0.919 nan 8.280 nan 0.000 0.536 121 E N 2.238 122.455 120.200 0.028 0.000 2.077 121 E HA -0.083 4.268 4.350 0.002 0.000 0.193 121 E C -0.231 176.597 176.600 0.380 0.000 0.989 121 E CA 1.003 57.532 56.400 0.215 0.000 0.800 121 E CB 0.323 30.028 29.700 0.008 0.000 0.746 121 E HN 0.403 nan 8.360 nan 0.000 0.452 122 K N -0.170 120.570 120.400 0.567 0.000 2.185 122 K HA 0.502 4.823 4.320 0.002 0.000 0.240 122 K C -0.743 175.949 176.600 0.152 0.000 0.983 122 K CA -0.514 55.924 56.287 0.252 0.000 0.873 122 K CB 1.822 34.451 32.500 0.214 0.000 1.118 122 K HN 0.047 nan 8.250 nan 0.000 0.441 123 A N 1.623 124.454 122.820 0.019 0.000 2.351 123 A HA 0.146 4.467 4.320 0.002 0.000 0.257 123 A C -0.228 177.387 177.584 0.052 0.000 1.087 123 A CA -0.264 51.783 52.037 0.016 0.000 0.798 123 A CB 0.178 19.161 19.000 -0.028 0.000 1.033 123 A HN 0.635 nan 8.150 nan 0.000 0.488 143 R N 0.977 121.321 120.500 -0.260 0.000 2.215 143 R HA 0.486 4.827 4.340 0.002 0.000 0.337 143 R C 0.569 176.800 176.300 -0.114 0.000 1.010 143 R CA -0.477 55.524 56.100 -0.165 0.000 0.871 143 R CB 0.538 30.785 30.300 -0.087 0.000 1.134 143 R HN 0.579 nan 8.270 nan 0.000 0.477 144 L N 1.447 122.612 121.223 -0.096 0.000 2.131 144 L HA 0.143 4.484 4.340 0.002 0.000 0.206 144 L C 0.857 177.698 176.870 -0.048 0.000 1.087 144 L CA 0.772 55.570 54.840 -0.069 0.000 0.767 144 L CB 0.014 42.030 42.059 -0.070 0.000 0.917 144 L HN 0.617 nan 8.230 nan 0.000 0.441 145 A N -1.294 121.508 122.820 -0.031 0.000 2.612 145 A HA 0.617 4.937 4.320 0.002 0.000 0.293 145 A C -1.234 176.345 177.584 -0.008 0.000 1.075 145 A CA -0.514 51.511 52.037 -0.020 0.000 0.680 145 A CB 1.218 20.208 19.000 -0.017 0.000 1.279 145 A HN 0.233 nan 8.150 nan 0.000 0.411 146 c N -0.915 117.676 118.600 -0.014 0.000 3.321 146 c HA 1.054 5.625 4.570 0.002 0.000 0.329 146 c C 0.066 174.148 174.090 -0.013 0.000 1.394 146 c CA -0.015 56.303 56.329 -0.018 0.000 1.291 146 c CB 1.209 43.684 42.510 -0.059 0.000 1.606 146 c HN 2.518 nan 8.230 nan 0.000 0.463 147 G N -0.094 108.698 108.800 -0.014 0.000 2.646 147 G HA2 0.631 4.592 3.960 0.002 0.000 0.291 147 G HA3 0.631 4.592 3.960 0.002 0.000 0.291 147 G C -1.623 173.261 174.900 -0.027 0.000 1.445 147 G CA -0.487 44.604 45.100 -0.015 0.000 0.814 147 G HN 1.309 nan 8.290 nan 0.000 0.495 148 V N 1.001 120.896 119.914 -0.032 0.000 2.583 148 V HA 0.309 4.429 4.120 0.002 0.000 0.287 148 V C 0.499 176.556 176.094 -0.062 0.000 1.051 148 V CA -0.304 61.967 62.300 -0.050 0.000 1.010 148 V CB 1.308 33.106 31.823 -0.041 0.000 0.988 148 V HN 0.530 nan 8.190 nan 0.000 0.478 149 I N 4.165 124.670 120.570 -0.108 0.000 2.379 149 I HA 0.467 4.638 4.170 0.002 0.000 0.290 149 I C 0.906 176.950 176.117 -0.122 0.000 1.063 149 I CA 0.543 61.756 61.300 -0.144 0.000 1.351 149 I CB 0.717 38.538 38.000 -0.299 0.000 1.410 149 I HN 0.750 nan 8.210 nan 0.000 0.505 150 G N 6.479 115.232 108.800 -0.078 0.000 2.473 150 G HA2 0.664 4.624 3.960 0.002 0.000 0.321 150 G HA3 0.664 4.624 3.960 0.002 0.000 0.321 150 G C -0.498 174.373 174.900 -0.047 0.000 1.200 150 G CA -0.815 44.251 45.100 -0.058 0.000 0.963 150 G HN 0.462 nan 8.290 nan 0.000 0.483 151 I N 1.289 121.836 120.570 -0.038 0.000 2.598 151 I HA 0.160 4.331 4.170 0.002 0.000 0.284 151 I C 1.346 177.457 176.117 -0.010 0.000 1.140 151 I CA 0.102 61.388 61.300 -0.024 0.000 1.420 151 I CB 1.575 39.563 38.000 -0.019 0.000 1.387 151 I HN 0.591 nan 8.210 nan 0.000 0.553 152 A N 5.615 128.435 122.820 0.000 0.000 2.192 152 A HA 0.208 4.529 4.320 0.002 0.000 0.208 152 A C 0.526 178.121 177.584 0.019 0.000 1.220 152 A CA 0.356 52.398 52.037 0.008 0.000 0.900 152 A CB 0.495 19.500 19.000 0.008 0.000 0.937 152 A HN 0.788 nan 8.150 nan 0.000 0.487 153 Q N 0.000 119.814 119.800 0.023 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 153 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 153 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481