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 3ecw_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNRAGcTSA GPHFNPXXXX 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 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.065 52.037 0.046 0.000 0.836 1 A CB 0.000 19.028 19.000 0.046 0.000 0.831 2 T N 1.366 115.956 114.554 0.062 0.000 2.904 2 T HA 0.614 4.965 4.350 0.002 0.000 0.290 2 T C -0.090 174.667 174.700 0.095 0.000 1.018 2 T CA 0.195 62.333 62.100 0.063 0.000 1.075 2 T CB 0.210 69.102 68.868 0.040 0.000 0.986 2 T HN 0.624 nan 8.240 nan 0.000 0.523 3 K N 1.657 122.111 120.400 0.090 0.000 2.371 3 K HA 0.778 5.099 4.320 0.002 0.000 0.251 3 K C -0.975 175.678 176.600 0.089 0.000 0.934 3 K CA -0.942 55.417 56.287 0.120 0.000 0.798 3 K CB 2.259 34.829 32.500 0.116 0.000 1.204 3 K HN 0.757 nan 8.250 nan 0.000 0.427 4 A N 1.197 124.095 122.820 0.130 0.000 2.569 4 A HA 0.850 5.171 4.320 0.002 0.000 0.290 4 A C -1.668 176.021 177.584 0.176 0.000 1.136 4 A CA -0.734 51.359 52.037 0.093 0.000 0.710 4 A CB 1.972 20.952 19.000 -0.032 0.000 1.303 4 A HN 0.419 nan 8.150 nan 0.000 0.413 5 V N -0.998 118.995 119.914 0.132 0.000 3.087 5 V HA 0.699 4.820 4.120 0.002 0.000 0.306 5 V C -1.449 174.719 176.094 0.123 0.000 1.187 5 V CA -0.313 62.053 62.300 0.111 0.000 0.999 5 V CB 1.774 33.598 31.823 0.001 0.000 1.049 5 V HN 1.712 nan 8.190 nan 0.000 0.431 6 C N 5.107 124.479 119.300 0.121 0.000 2.608 6 C HA 0.813 5.274 4.460 0.002 0.000 0.325 6 C C -0.946 174.064 174.990 0.033 0.000 1.147 6 C CA -0.280 58.793 59.018 0.092 0.000 1.359 6 C CB 0.931 28.781 27.740 0.183 0.000 1.912 6 C HN 0.843 nan 8.230 nan 0.000 0.466 7 V N 6.798 126.721 119.914 0.014 0.000 2.398 7 V HA 0.536 4.657 4.120 0.002 0.000 0.286 7 V C -0.370 175.727 176.094 0.006 0.000 1.026 7 V CA -0.292 62.008 62.300 -0.001 0.000 0.868 7 V CB 1.431 33.248 31.823 -0.009 0.000 0.982 7 V HN 0.727 nan 8.190 nan 0.000 0.443 8 L N 6.506 127.733 121.223 0.006 0.000 2.322 8 L HA 0.687 5.029 4.340 0.002 0.000 0.281 8 L C 0.004 176.870 176.870 -0.007 0.000 1.014 8 L CA -0.113 54.732 54.840 0.008 0.000 0.815 8 L CB 1.447 43.524 42.059 0.031 0.000 1.247 8 L HN 0.549 nan 8.230 nan 0.000 0.421 9 K N 1.738 122.131 120.400 -0.013 0.000 2.532 9 K HA 0.871 5.192 4.320 0.002 0.000 0.265 9 K C -0.555 176.031 176.600 -0.024 0.000 0.948 9 K CA -0.928 55.348 56.287 -0.019 0.000 0.842 9 K CB 2.689 35.179 32.500 -0.016 0.000 1.392 9 K HN 0.692 nan 8.250 nan 0.000 0.436 10 G N -0.058 108.726 108.800 -0.026 0.000 2.911 10 G HA2 0.218 4.180 3.960 0.002 0.000 0.299 10 G HA3 0.218 4.180 3.960 0.002 0.000 0.299 10 G C -0.804 174.082 174.900 -0.022 0.000 1.283 10 G CA -0.468 44.615 45.100 -0.029 0.000 0.805 10 G HN 0.450 nan 8.290 nan 0.000 0.548 11 D N 0.113 120.501 120.400 -0.020 0.000 2.338 11 D HA 0.245 4.886 4.640 0.002 0.000 0.239 11 D C 1.098 177.390 176.300 -0.013 0.000 1.095 11 D CA 0.856 54.847 54.000 -0.015 0.000 0.888 11 D CB 0.575 41.367 40.800 -0.012 0.000 0.899 11 D HN 0.485 nan 8.370 nan 0.000 0.525 12 G N 0.699 109.489 108.800 -0.017 0.000 3.243 12 G HA2 0.379 4.341 3.960 0.002 0.000 0.248 12 G HA3 0.379 4.341 3.960 0.002 0.000 0.248 12 G C -1.913 172.975 174.900 -0.019 0.000 1.267 12 G CA -0.634 44.457 45.100 -0.016 0.000 0.906 12 G HN -0.130 nan 8.290 nan 0.000 0.592 13 P HA 0.197 nan 4.420 nan 0.000 0.255 13 P C 0.088 177.368 177.300 -0.033 0.000 1.248 13 P CA -0.063 63.023 63.100 -0.023 0.000 0.807 13 P CB 0.261 31.949 31.700 -0.019 0.000 1.150 14 V N 2.927 122.816 119.914 -0.042 0.000 2.446 14 V HA 0.156 4.278 4.120 0.002 0.000 0.276 14 V C 0.494 176.562 176.094 -0.044 0.000 1.030 14 V CA 0.238 62.504 62.300 -0.057 0.000 1.033 14 V CB -0.361 31.416 31.823 -0.077 0.000 0.993 14 V HN 0.324 nan 8.190 nan 0.000 0.477 15 Q N 3.952 123.726 119.800 -0.043 0.000 2.386 15 Q HA 0.797 5.138 4.340 0.002 0.000 0.274 15 Q C -0.638 175.342 176.000 -0.033 0.000 1.011 15 Q CA -0.832 54.952 55.803 -0.031 0.000 0.867 15 Q CB 2.650 31.373 28.738 -0.026 0.000 1.409 15 Q HN 0.779 nan 8.270 nan 0.000 0.395 16 G N 1.159 109.944 108.800 -0.025 0.000 2.523 16 G HA2 0.580 4.541 3.960 0.002 0.000 0.291 16 G HA3 0.580 4.541 3.960 0.002 0.000 0.291 16 G C -1.807 173.074 174.900 -0.030 0.000 1.450 16 G CA -0.810 44.272 45.100 -0.031 0.000 0.790 16 G HN 0.557 nan 8.290 nan 0.000 0.496 17 I N 0.789 121.326 120.570 -0.055 0.000 2.498 17 I HA 0.503 4.674 4.170 0.002 0.000 0.290 17 I C -0.830 175.199 176.117 -0.147 0.000 1.032 17 I CA -0.854 60.397 61.300 -0.082 0.000 1.073 17 I CB 2.104 40.052 38.000 -0.086 0.000 1.251 17 I HN 0.168 nan 8.210 nan 0.000 0.426 18 I N 5.373 125.842 120.570 -0.169 0.000 2.545 18 I HA 0.426 4.598 4.170 0.002 0.000 0.292 18 I C -0.638 175.189 176.117 -0.482 0.000 1.040 18 I CA -0.664 60.445 61.300 -0.318 0.000 1.068 18 I CB 1.948 39.854 38.000 -0.157 0.000 1.251 18 I HN 0.544 nan 8.210 nan 0.000 0.424 19 N N 4.954 123.123 118.700 -0.885 0.000 2.335 19 N HA 0.651 5.392 4.740 0.002 0.000 0.304 19 N C -1.394 173.519 175.510 -0.995 0.000 1.135 19 N CA -0.292 52.169 53.050 -0.981 0.000 0.817 19 N CB 2.531 39.904 38.487 -1.856 0.000 1.294 19 N HN 0.232 nan 8.380 nan 0.000 0.497 20 F N 0.100 119.897 119.950 -0.256 0.000 2.565 20 F HA 0.383 4.909 4.527 -0.000 0.000 0.313 20 F C 0.249 176.149 175.800 0.166 0.000 1.091 20 F CA -0.720 57.297 58.000 0.029 0.000 0.915 20 F CB 2.226 41.228 39.000 0.004 0.000 1.208 20 F HN 0.320 nan 8.300 nan 0.000 0.453 21 E N 1.985 122.462 120.200 0.461 0.000 2.290 21 E HA 0.315 4.667 4.350 0.002 0.000 0.274 21 E C -1.781 174.962 176.600 0.238 0.000 0.889 21 E CA -0.674 55.931 56.400 0.342 0.000 0.760 21 E CB 1.964 31.891 29.700 0.379 0.000 1.206 21 E HN 0.704 nan 8.360 nan 0.000 0.419 22 Q N 4.416 124.317 119.800 0.168 0.000 2.394 22 Q HA 0.222 4.563 4.340 0.002 0.000 0.261 22 Q C 0.313 176.365 176.000 0.086 0.000 1.023 22 Q CA -0.633 55.241 55.803 0.119 0.000 0.720 22 Q CB 0.912 29.712 28.738 0.104 0.000 1.241 22 Q HN 0.462 nan 8.270 nan 0.000 0.483 23 K N 1.545 121.988 120.400 0.071 0.000 2.173 23 K HA -0.176 4.145 4.320 0.002 0.000 0.207 23 K C -0.265 176.359 176.600 0.040 0.000 1.046 23 K CA 1.556 57.872 56.287 0.048 0.000 0.929 23 K CB 0.123 32.643 32.500 0.033 0.000 0.720 23 K HN 0.761 nan 8.250 nan 0.000 0.453 24 E N -2.113 118.112 120.200 0.041 0.000 2.451 24 E HA 0.155 4.507 4.350 0.002 0.000 0.295 24 E C 0.025 176.646 176.600 0.035 0.000 0.966 24 E CA -0.146 56.273 56.400 0.032 0.000 0.808 24 E CB 1.013 30.728 29.700 0.025 0.000 1.242 24 E HN -0.122 nan 8.360 nan 0.000 0.412 25 S N 2.470 118.187 115.700 0.029 0.000 2.440 25 S HA -0.211 4.261 4.470 0.002 0.000 0.238 25 S C 0.982 175.598 174.600 0.025 0.000 1.010 25 S CA 1.478 59.695 58.200 0.029 0.000 0.972 25 S CB -0.657 62.556 63.200 0.021 0.000 0.774 25 S HN 0.627 nan 8.310 nan 0.000 0.501 26 N N 1.538 120.250 118.700 0.020 0.000 2.446 26 N HA 0.171 4.913 4.740 0.002 0.000 0.179 26 N C 1.045 176.571 175.510 0.026 0.000 1.054 26 N CA 0.141 53.200 53.050 0.015 0.000 0.905 26 N CB -0.077 38.414 38.487 0.007 0.000 0.973 26 N HN 0.502 nan 8.380 nan 0.000 0.448 27 G N 2.081 110.901 108.800 0.034 0.000 2.699 27 G HA2 0.137 4.099 3.960 0.002 0.000 0.246 27 G HA3 0.137 4.099 3.960 0.002 0.000 0.246 27 G C -2.321 172.614 174.900 0.058 0.000 1.219 27 G CA -0.701 44.424 45.100 0.042 0.000 0.866 27 G HN -0.024 nan 8.290 nan 0.000 0.572 28 P HA 0.285 nan 4.420 nan 0.000 0.277 28 P C -0.617 176.743 177.300 0.101 0.000 1.240 28 P CA -0.363 62.783 63.100 0.078 0.000 0.798 28 P CB 1.559 33.297 31.700 0.064 0.000 0.979 29 V N 2.885 122.879 119.914 0.134 0.000 2.435 29 V HA 0.288 4.409 4.120 0.002 0.000 0.290 29 V C 0.556 176.771 176.094 0.201 0.000 1.030 29 V CA -0.501 61.913 62.300 0.189 0.000 0.881 29 V CB 1.069 33.033 31.823 0.235 0.000 0.983 29 V HN 0.452 nan 8.190 nan 0.000 0.445 30 K N 2.947 123.483 120.400 0.226 0.000 2.172 30 K HA 0.668 4.989 4.320 0.002 0.000 0.276 30 K C -0.817 176.003 176.600 0.366 0.000 1.013 30 K CA -0.311 56.117 56.287 0.235 0.000 0.913 30 K CB 1.917 34.495 32.500 0.130 0.000 1.055 30 K HN 0.520 nan 8.250 nan 0.000 0.461 31 V N 4.820 124.906 119.914 0.286 0.000 2.577 31 V HA 0.842 4.963 4.120 0.002 0.000 0.303 31 V C -2.151 174.085 176.094 0.237 0.000 1.042 31 V CA -0.365 61.980 62.300 0.075 0.000 0.872 31 V CB 0.575 32.276 31.823 -0.204 0.000 0.998 31 V HN 0.920 nan 8.190 nan 0.000 0.423 32 W N 4.817 126.010 121.300 -0.180 0.000 3.275 32 W HA 0.951 5.611 4.660 0.000 0.000 0.306 32 W C -0.532 175.924 176.519 -0.105 0.000 1.259 32 W CA -0.112 57.170 57.345 -0.105 0.000 1.194 32 W CB 0.701 30.120 29.460 -0.070 0.000 1.375 32 W HN 1.338 nan 8.180 nan 0.000 0.564 33 G N 0.472 109.224 108.800 -0.079 0.000 2.351 33 G HA2 0.449 4.411 3.960 0.002 0.000 0.279 33 G HA3 0.449 4.411 3.960 0.002 0.000 0.279 33 G C -1.753 173.112 174.900 -0.058 0.000 1.297 33 G CA -0.251 44.748 45.100 -0.168 0.000 0.886 33 G HN 1.077 nan 8.290 nan 0.000 0.493 34 S N -1.133 114.525 115.700 -0.069 0.000 2.548 34 S HA 0.819 5.290 4.470 0.002 0.000 0.286 34 S C -1.029 173.532 174.600 -0.065 0.000 1.098 34 S CA -0.701 57.466 58.200 -0.055 0.000 0.930 34 S CB 1.112 64.295 63.200 -0.029 0.000 1.070 34 S HN 0.772 nan 8.310 nan 0.000 0.480 35 I N 3.894 124.418 120.570 -0.075 0.000 2.478 35 I HA 0.436 4.607 4.170 0.002 0.000 0.287 35 I C -0.292 175.782 176.117 -0.072 0.000 1.042 35 I CA -0.831 60.423 61.300 -0.077 0.000 1.067 35 I CB 2.006 39.944 38.000 -0.103 0.000 1.233 35 I HN 0.613 nan 8.210 nan 0.000 0.431 36 K N 3.263 123.628 120.400 -0.059 0.000 2.245 36 K HA 0.847 5.169 4.320 0.002 0.000 0.234 36 K C 0.797 177.361 176.600 -0.060 0.000 1.021 36 K CA -0.250 56.006 56.287 -0.051 0.000 0.898 36 K CB 1.564 34.044 32.500 -0.034 0.000 1.163 36 K HN 0.729 nan 8.250 nan 0.000 0.459 37 G N -0.461 108.309 108.800 -0.048 0.000 2.179 37 G HA2 -0.191 3.770 3.960 0.002 0.000 0.260 37 G HA3 -0.191 3.770 3.960 0.002 0.000 0.260 37 G C -0.308 174.552 174.900 -0.065 0.000 0.977 37 G CA 0.083 45.155 45.100 -0.047 0.000 0.641 37 G HN 0.287 nan 8.290 nan 0.000 0.533 38 L N 2.055 123.219 121.223 -0.098 0.000 2.395 38 L HA 0.521 4.863 4.340 0.002 0.000 0.269 38 L C 1.689 178.556 176.870 -0.006 0.000 1.133 38 L CA 0.292 55.039 54.840 -0.156 0.000 0.812 38 L CB 0.560 42.426 42.059 -0.321 0.000 1.125 38 L HN 0.450 nan 8.230 nan 0.000 0.452 39 T N -0.534 114.070 114.554 0.082 0.000 2.856 39 T HA 0.153 4.505 4.350 0.002 0.000 0.306 39 T C 0.231 175.068 174.700 0.227 0.000 1.062 39 T CA -0.773 61.416 62.100 0.148 0.000 1.083 39 T CB 0.487 69.448 68.868 0.154 0.000 0.984 39 T HN 0.577 nan 8.240 nan 0.000 0.542 40 E N 0.651 120.919 120.200 0.114 0.000 2.415 40 E HA 0.429 4.781 4.350 0.002 0.000 0.263 40 E C 0.794 177.416 176.600 0.036 0.000 0.995 40 E CA 0.473 56.918 56.400 0.076 0.000 0.915 40 E CB -0.592 29.129 29.700 0.036 0.000 0.951 40 E HN 1.151 nan 8.360 nan 0.000 0.449 41 G N 2.470 111.277 108.800 0.012 0.000 2.384 41 G HA2 -0.147 3.814 3.960 0.002 0.000 0.204 41 G HA3 -0.147 3.814 3.960 0.002 0.000 0.204 41 G C -1.498 173.288 174.900 -0.191 0.000 1.237 41 G CA -0.487 44.565 45.100 -0.080 0.000 1.060 41 G HN 0.506 nan 8.290 nan 0.000 0.514 42 L N 2.269 123.330 121.223 -0.270 0.000 2.265 42 L HA 0.550 4.891 4.340 0.002 0.000 0.288 42 L C 0.051 176.652 176.870 -0.449 0.000 1.058 42 L CA -0.589 54.104 54.840 -0.245 0.000 0.809 42 L CB 0.557 42.544 42.059 -0.119 0.000 1.179 42 L HN 0.583 nan 8.230 nan 0.000 0.429 43 H N 2.831 121.917 119.070 0.026 0.000 2.539 43 H HA 0.340 4.898 4.556 0.002 0.000 0.332 43 H C 0.408 175.821 175.328 0.143 0.000 1.031 43 H CA -0.721 55.378 56.048 0.084 0.000 1.206 43 H CB 1.549 31.347 29.762 0.060 0.000 1.446 43 H HN 0.750 nan 8.280 nan 0.000 0.496 44 G N 2.308 111.291 108.800 0.305 0.000 2.287 44 G HA2 0.009 3.970 3.960 0.002 0.000 0.235 44 G HA3 0.009 3.970 3.960 0.002 0.000 0.235 44 G C -0.792 174.406 174.900 0.497 0.000 1.258 44 G CA 0.204 45.508 45.100 0.340 0.000 0.884 44 G HN 0.393 nan 8.290 nan 0.000 0.518 45 F N 2.682 122.616 119.950 -0.026 0.000 2.553 45 F HA 0.506 5.033 4.527 0.001 0.000 0.335 45 F C -0.326 175.307 175.800 -0.278 0.000 1.148 45 F CA -1.215 56.779 58.000 -0.012 0.000 0.963 45 F CB 1.448 40.433 39.000 -0.025 0.000 1.217 45 F HN 0.563 nan 8.300 nan 0.000 0.441 46 H N 2.359 121.470 119.070 0.068 0.000 2.851 46 H HA 0.638 5.195 4.556 0.001 0.000 0.372 46 H C -1.103 174.213 175.328 -0.021 0.000 1.158 46 H CA -0.931 55.089 56.048 -0.047 0.000 1.159 46 H CB 2.218 31.935 29.762 -0.075 0.000 1.757 46 H HN 0.237 nan 8.280 nan 0.000 0.546 47 V N 3.271 123.211 119.914 0.044 0.000 2.498 47 V HA 0.155 4.276 4.120 0.002 0.000 0.279 47 V C 0.204 176.340 176.094 0.071 0.000 1.048 47 V CA -0.365 61.970 62.300 0.058 0.000 0.967 47 V CB 0.387 32.200 31.823 -0.016 0.000 0.988 47 V HN 0.724 nan 8.190 nan 0.000 0.473 48 H N 2.539 121.633 119.070 0.040 0.000 2.616 48 H HA 0.269 4.828 4.556 0.004 0.000 0.353 48 H C 0.751 176.024 175.328 -0.092 0.000 1.170 48 H CA -0.526 55.552 56.048 0.050 0.000 1.212 48 H CB 2.442 32.254 29.762 0.084 0.000 1.653 48 H HN 0.761 nan 8.280 nan 0.000 0.537 49 E N 1.860 121.983 120.200 -0.128 0.000 2.204 49 E HA -0.099 4.252 4.350 0.002 0.000 0.195 49 E C -0.565 175.638 176.600 -0.661 0.000 0.990 49 E CA 1.029 57.154 56.400 -0.460 0.000 0.821 49 E CB 0.307 29.579 29.700 -0.713 0.000 0.750 49 E HN 0.220 nan 8.360 nan 0.000 0.477 50 F N -1.036 118.932 119.950 0.030 0.000 2.507 50 F HA 0.414 4.944 4.527 0.005 0.000 0.325 50 F C 0.861 176.647 175.800 -0.024 0.000 1.116 50 F CA -0.964 57.032 58.000 -0.007 0.000 0.930 50 F CB 1.924 40.930 39.000 0.010 0.000 1.146 50 F HN -0.200 nan 8.300 nan 0.000 0.447 51 G N 1.071 109.949 108.800 0.130 0.000 3.530 51 G HA2 0.062 4.024 3.960 0.002 0.000 0.269 51 G HA3 0.062 4.024 3.960 0.002 0.000 0.269 51 G C -0.662 174.271 174.900 0.054 0.000 1.314 51 G CA -0.108 45.019 45.100 0.045 0.000 1.441 51 G HN 0.469 nan 8.290 nan 0.000 0.595 52 D N 0.297 120.750 120.400 0.088 0.000 2.392 52 D HA 0.142 4.784 4.640 0.002 0.000 0.228 52 D C 0.288 176.604 176.300 0.027 0.000 1.074 52 D CA -0.604 53.423 54.000 0.045 0.000 0.838 52 D CB 1.198 42.019 40.800 0.036 0.000 1.067 52 D HN 0.077 nan 8.370 nan 0.000 0.511 53 N N 2.513 121.217 118.700 0.006 0.000 2.214 53 N HA 0.000 4.742 4.740 0.002 0.000 0.214 53 N C 1.553 177.057 175.510 -0.010 0.000 1.132 53 N CA -0.087 52.961 53.050 -0.004 0.000 0.856 53 N CB 0.146 38.627 38.487 -0.009 0.000 1.020 53 N HN 0.432 nan 8.380 nan 0.000 0.509 54 R N -0.612 119.881 120.500 -0.012 0.000 2.115 54 R HA 0.075 4.416 4.340 0.002 0.000 0.230 54 R C 0.806 177.096 176.300 -0.015 0.000 1.111 54 R CA 1.572 57.662 56.100 -0.016 0.000 0.976 54 R CB -0.135 30.153 30.300 -0.021 0.000 0.870 54 R HN 0.083 nan 8.270 nan 0.000 0.445 55 A N 0.464 123.275 122.820 -0.014 0.000 2.574 55 A HA 0.534 4.855 4.320 0.002 0.000 0.283 55 A C 0.649 178.225 177.584 -0.013 0.000 1.270 55 A CA 0.063 52.093 52.037 -0.013 0.000 0.945 55 A CB 0.193 19.185 19.000 -0.013 0.000 1.127 55 A HN 0.717 nan 8.150 nan 0.000 0.522 56 G N -1.256 107.535 108.800 -0.014 0.000 2.508 56 G HA2 -0.240 3.722 3.960 0.002 0.000 0.220 56 G HA3 -0.240 3.722 3.960 0.002 0.000 0.220 56 G C 0.907 175.792 174.900 -0.025 0.000 1.287 56 G CA -0.208 44.881 45.100 -0.019 0.000 0.916 56 G HN 0.571 nan 8.290 nan 0.000 0.574 57 c N 0.234 118.811 118.600 -0.039 0.000 2.450 57 c HA 0.126 4.698 4.570 0.002 0.000 0.279 57 c C 3.197 177.249 174.090 -0.063 0.000 1.335 57 c CA 2.116 58.404 56.329 -0.068 0.000 1.749 57 c CB -1.431 41.019 42.510 -0.100 0.000 1.963 57 c HN 0.853 nan 8.230 nan 0.000 0.501 58 T N 1.122 115.657 114.554 -0.032 0.000 2.849 58 T HA -0.141 4.211 4.350 0.002 0.000 0.270 58 T C 1.791 176.506 174.700 0.024 0.000 1.066 58 T CA 1.857 63.954 62.100 -0.004 0.000 1.130 58 T CB -0.242 68.628 68.868 0.003 0.000 0.864 58 T HN 0.645 nan 8.240 nan 0.000 0.481 59 S N 1.375 117.087 115.700 0.020 0.000 2.481 59 S HA 0.148 4.620 4.470 0.002 0.000 0.231 59 S C 2.493 177.163 174.600 0.115 0.000 0.996 59 S CA 0.514 58.736 58.200 0.037 0.000 0.942 59 S CB -0.306 62.898 63.200 0.008 0.000 0.768 59 S HN 0.592 nan 8.310 nan 0.000 0.520 60 A N 1.565 124.451 122.820 0.111 0.000 2.076 60 A HA 0.348 4.670 4.320 0.002 0.000 0.220 60 A C 1.594 179.374 177.584 0.327 0.000 1.160 60 A CA 1.165 53.305 52.037 0.172 0.000 0.653 60 A CB -1.259 17.747 19.000 0.009 0.000 0.801 60 A HN 0.944 nan 8.150 nan 0.000 0.455 61 G N -1.263 107.729 108.800 0.320 0.000 2.642 61 G HA2 -0.157 3.805 3.960 0.002 0.000 0.231 61 G HA3 -0.157 3.805 3.960 0.002 0.000 0.231 61 G C -2.460 172.622 174.900 0.303 0.000 1.338 61 G CA -0.128 45.194 45.100 0.370 0.000 0.883 61 G HN 0.596 nan 8.290 nan 0.000 0.570 62 P HA 0.301 nan 4.420 nan 0.000 0.282 62 P C -0.053 177.197 177.300 -0.083 0.000 1.287 62 P CA -0.501 62.613 63.100 0.024 0.000 0.792 62 P CB 0.281 31.925 31.700 -0.094 0.000 1.163 63 H N -0.813 117.985 119.070 -0.455 0.000 3.115 63 H HA -0.088 4.469 4.556 0.002 0.000 0.324 63 H C 0.091 175.207 175.328 -0.354 0.000 1.007 63 H CA -0.458 55.235 56.048 -0.591 0.000 1.385 63 H CB -0.242 29.129 29.762 -0.651 0.000 1.351 63 H HN 0.300 nan 8.280 nan 0.000 0.592 64 F N 3.935 123.729 119.950 -0.259 0.000 2.533 64 F HA 0.046 4.576 4.527 0.005 0.000 0.378 64 F C -0.075 175.594 175.800 -0.217 0.000 1.070 64 F CA -0.448 57.406 58.000 -0.243 0.000 1.172 64 F CB 0.056 38.928 39.000 -0.213 0.000 1.085 64 F HN 0.462 nan 8.300 nan 0.000 0.552 65 N N 7.014 125.311 118.700 -0.672 0.000 2.710 65 N HA 0.363 5.104 4.740 0.002 0.000 0.244 65 N C -2.655 172.545 175.510 -0.517 0.000 1.321 65 N CA -1.262 51.435 53.050 -0.587 0.000 0.758 65 N CB 0.585 38.859 38.487 -0.356 0.000 1.284 65 N HN 0.303 nan 8.380 nan 0.000 0.530 81 V N 1.405 121.245 119.914 -0.123 0.000 2.407 81 V HA -0.176 3.945 4.120 0.002 0.000 0.248 81 V C 2.310 178.378 176.094 -0.044 0.000 1.055 81 V CA 2.543 64.709 62.300 -0.224 0.000 1.049 81 V CB -0.683 30.747 31.823 -0.655 0.000 0.662 81 V HN 1.027 nan 8.190 nan 0.000 0.455 82 G N -0.979 107.826 108.800 0.008 0.000 2.471 82 G HA2 -0.181 3.781 3.960 0.002 0.000 0.219 82 G HA3 -0.181 3.781 3.960 0.002 0.000 0.219 82 G C 0.695 175.603 174.900 0.013 0.000 1.125 82 G CA 0.241 45.384 45.100 0.071 0.000 0.775 82 G HN 0.460 nan 8.290 nan 0.000 0.548 83 D N 0.658 121.078 120.400 0.033 0.000 2.356 83 D HA 0.071 4.713 4.640 0.002 0.000 0.272 83 D C 0.993 177.232 176.300 -0.101 0.000 1.337 83 D CA 0.164 54.148 54.000 -0.027 0.000 0.970 83 D CB 0.387 41.201 40.800 0.022 0.000 1.092 83 D HN 0.132 nan 8.370 nan 0.000 0.516 84 L N 2.820 123.917 121.223 -0.210 0.000 2.741 84 L HA 0.221 4.562 4.340 0.002 0.000 0.237 84 L C 1.640 178.524 176.870 0.023 0.000 1.178 84 L CA -0.206 54.606 54.840 -0.046 0.000 0.973 84 L CB -0.271 41.771 42.059 -0.029 0.000 1.255 84 L HN 0.557 nan 8.230 nan 0.000 0.498 85 G N 1.146 109.898 108.800 -0.078 0.000 2.550 85 G HA2 -0.269 3.693 3.960 0.002 0.000 0.277 85 G HA3 -0.269 3.693 3.960 0.002 0.000 0.277 85 G C -0.162 174.751 174.900 0.022 0.000 1.190 85 G CA -0.190 44.896 45.100 -0.023 0.000 0.971 85 G HN 0.367 nan 8.290 nan 0.000 0.559 86 N N -0.340 118.390 118.700 0.050 0.000 2.457 86 N HA 0.643 5.384 4.740 0.002 0.000 0.290 86 N C -0.178 175.315 175.510 -0.028 0.000 1.232 86 N CA 0.164 53.245 53.050 0.050 0.000 0.852 86 N CB 2.270 40.769 38.487 0.021 0.000 1.313 86 N HN 1.338 nan 8.380 nan 0.000 0.522 87 V N -2.233 117.613 119.914 -0.114 0.000 2.864 87 V HA 0.745 4.866 4.120 0.002 0.000 0.314 87 V C -0.343 175.719 176.094 -0.053 0.000 1.073 87 V CA -0.504 61.664 62.300 -0.220 0.000 0.956 87 V CB 1.542 33.032 31.823 -0.556 0.000 1.023 87 V HN 0.638 nan 8.190 nan 0.000 0.435 88 T N 3.027 117.553 114.554 -0.045 0.000 2.792 88 T HA 0.789 5.140 4.350 0.002 0.000 0.280 88 T C 0.017 174.736 174.700 0.030 0.000 0.990 88 T CA 0.050 62.154 62.100 0.005 0.000 0.960 88 T CB 1.343 70.201 68.868 -0.017 0.000 0.939 88 T HN 1.378 nan 8.240 nan 0.000 0.439 89 A N 3.559 126.438 122.820 0.099 0.000 2.301 89 A HA 0.582 4.903 4.320 0.002 0.000 0.298 89 A C 0.545 178.153 177.584 0.040 0.000 1.185 89 A CA -0.854 51.228 52.037 0.076 0.000 0.830 89 A CB 0.105 19.186 19.000 0.135 0.000 1.112 89 A HN 0.893 nan 8.150 nan 0.000 0.508 90 D N 2.086 122.497 120.400 0.018 0.000 2.314 90 D HA -0.035 4.606 4.640 0.002 0.000 0.252 90 D C 1.194 177.503 176.300 0.015 0.000 1.295 90 D CA 0.164 54.170 54.000 0.010 0.000 0.995 90 D CB 0.319 41.121 40.800 0.003 0.000 1.125 90 D HN 0.573 nan 8.370 nan 0.000 0.537 91 K N -1.077 119.329 120.400 0.010 0.000 2.209 91 K HA -0.137 4.184 4.320 0.002 0.000 0.204 91 K C 0.267 176.874 176.600 0.011 0.000 1.048 91 K CA 1.318 57.611 56.287 0.011 0.000 0.940 91 K CB -0.199 32.306 32.500 0.007 0.000 0.729 91 K HN 0.232 nan 8.250 nan 0.000 0.451 92 D N 0.437 120.842 120.400 0.007 0.000 2.325 92 D HA 0.091 4.733 4.640 0.002 0.000 0.225 92 D C 0.673 176.975 176.300 0.003 0.000 1.096 92 D CA 0.729 54.732 54.000 0.004 0.000 0.844 92 D CB 0.752 41.552 40.800 0.001 0.000 0.925 92 D HN 0.542 nan 8.370 nan 0.000 0.513 93 G N 0.498 109.303 108.800 0.009 0.000 2.136 93 G HA2 -0.264 3.697 3.960 0.002 0.000 0.242 93 G HA3 -0.264 3.697 3.960 0.002 0.000 0.242 93 G C 0.221 175.113 174.900 -0.014 0.000 0.989 93 G CA 0.020 45.123 45.100 0.005 0.000 0.682 93 G HN 0.290 nan 8.290 nan 0.000 0.522 94 V N 0.590 120.498 119.914 -0.011 0.000 2.398 94 V HA 0.790 4.911 4.120 0.002 0.000 0.286 94 V C 0.536 176.616 176.094 -0.023 0.000 1.026 94 V CA -0.143 62.144 62.300 -0.022 0.000 0.868 94 V CB 1.638 33.451 31.823 -0.016 0.000 0.982 94 V HN 1.158 nan 8.190 nan 0.000 0.443 95 A N 3.664 126.458 122.820 -0.044 0.000 2.287 95 A HA 0.631 4.952 4.320 0.002 0.000 0.317 95 A C -0.537 177.008 177.584 -0.064 0.000 1.220 95 A CA -0.624 51.379 52.037 -0.057 0.000 0.835 95 A CB 0.446 19.393 19.000 -0.089 0.000 1.180 95 A HN 0.752 nan 8.150 nan 0.000 0.500 96 D N 2.719 123.093 120.400 -0.043 0.000 2.396 96 D HA 0.331 4.972 4.640 0.002 0.000 0.225 96 D C -0.294 175.987 176.300 -0.030 0.000 1.121 96 D CA 0.200 54.187 54.000 -0.023 0.000 0.853 96 D CB 1.653 42.453 40.800 -0.000 0.000 1.043 96 D HN 0.209 nan 8.370 nan 0.000 0.500 97 V N 1.846 121.737 119.914 -0.039 0.000 2.498 97 V HA 0.383 4.504 4.120 0.002 0.000 0.279 97 V C 0.507 176.633 176.094 0.053 0.000 1.048 97 V CA -0.160 62.106 62.300 -0.058 0.000 0.967 97 V CB 1.542 33.274 31.823 -0.151 0.000 0.988 97 V HN 0.471 nan 8.190 nan 0.000 0.473 98 S N 5.571 121.300 115.700 0.049 0.000 2.706 98 S HA 0.738 5.209 4.470 0.002 0.000 0.270 98 S C -1.187 173.459 174.600 0.078 0.000 1.163 98 S CA -0.412 57.845 58.200 0.096 0.000 1.042 98 S CB 0.417 63.651 63.200 0.056 0.000 1.079 98 S HN 0.544 nan 8.310 nan 0.000 0.474 99 I N 2.867 123.506 120.570 0.115 0.000 2.865 99 I HA 0.514 4.686 4.170 0.002 0.000 0.302 99 I C -0.515 175.669 176.117 0.110 0.000 1.140 99 I CA -0.618 60.747 61.300 0.109 0.000 1.021 99 I CB 2.392 40.483 38.000 0.152 0.000 1.233 99 I HN 0.553 nan 8.210 nan 0.000 0.427 100 E N 3.152 123.405 120.200 0.088 0.000 2.176 100 E HA 0.419 4.771 4.350 0.002 0.000 0.267 100 E C -1.856 174.800 176.600 0.093 0.000 0.893 100 E CA -0.551 55.903 56.400 0.090 0.000 0.761 100 E CB 1.975 31.710 29.700 0.059 0.000 1.133 100 E HN 0.535 nan 8.360 nan 0.000 0.409 101 D N 1.367 121.834 120.400 0.112 0.000 2.646 101 D HA 0.267 4.909 4.640 0.002 0.000 0.245 101 D C -0.573 175.789 176.300 0.103 0.000 1.099 101 D CA -0.468 53.593 54.000 0.103 0.000 0.849 101 D CB 1.748 42.617 40.800 0.114 0.000 1.448 101 D HN 0.223 nan 8.370 nan 0.000 0.489 102 S N 1.361 117.113 115.700 0.087 0.000 2.572 102 S HA 0.116 4.587 4.470 0.002 0.000 0.228 102 S C 1.139 175.805 174.600 0.109 0.000 0.963 102 S CA -0.341 57.910 58.200 0.085 0.000 0.939 102 S CB 0.580 63.816 63.200 0.061 0.000 0.804 102 S HN 0.372 nan 8.310 nan 0.000 0.480 103 V N 1.734 121.725 119.914 0.129 0.000 2.806 103 V HA 0.270 4.391 4.120 0.002 0.000 0.239 103 V C 1.032 177.279 176.094 0.255 0.000 1.113 103 V CA 0.092 62.507 62.300 0.192 0.000 1.137 103 V CB -0.146 31.747 31.823 0.116 0.000 0.865 103 V HN 0.592 nan 8.190 nan 0.000 0.482 104 I N -0.828 119.833 120.570 0.153 0.000 3.060 104 I HA 0.493 4.665 4.170 0.002 0.000 0.285 104 I C 0.125 176.341 176.117 0.164 0.000 1.190 104 I CA 0.511 61.900 61.300 0.147 0.000 1.363 104 I CB 0.969 39.033 38.000 0.107 0.000 1.396 104 I HN 0.210 nan 8.210 nan 0.000 0.607 105 S N 2.518 118.298 115.700 0.134 0.000 2.625 105 S HA 0.523 4.994 4.470 0.002 0.000 0.271 105 S C -0.303 174.315 174.600 0.030 0.000 1.161 105 S CA -0.882 57.380 58.200 0.103 0.000 0.820 105 S CB 1.569 64.850 63.200 0.135 0.000 1.137 105 S HN 0.711 nan 8.310 nan 0.000 0.470 106 L N 2.421 123.658 121.223 0.023 0.000 2.818 106 L HA 0.409 4.750 4.340 0.002 0.000 0.243 106 L C 0.184 177.048 176.870 -0.009 0.000 1.185 106 L CA -0.032 54.796 54.840 -0.020 0.000 0.988 106 L CB 0.089 42.151 42.059 0.005 0.000 1.292 106 L HN 0.727 nan 8.230 nan 0.000 0.519 107 S N -2.055 113.653 115.700 0.013 0.000 2.615 107 S HA 0.757 5.228 4.470 0.002 0.000 0.268 107 S C -0.052 174.570 174.600 0.038 0.000 1.146 107 S CA -0.139 58.070 58.200 0.016 0.000 0.818 107 S CB 1.675 64.885 63.200 0.016 0.000 1.111 107 S HN 0.347 nan 8.310 nan 0.000 0.465 108 G N 1.416 110.236 108.800 0.034 0.000 2.697 108 G HA2 -0.186 3.776 3.960 0.002 0.000 0.240 108 G HA3 -0.186 3.776 3.960 0.002 0.000 0.240 108 G C -0.037 174.915 174.900 0.086 0.000 1.346 108 G CA 0.594 45.721 45.100 0.044 0.000 0.887 108 G HN 0.880 nan 8.290 nan 0.000 0.569 109 D N -0.474 119.987 120.400 0.101 0.000 2.263 109 D HA -0.018 4.623 4.640 0.002 0.000 0.208 109 D C 1.752 178.278 176.300 0.376 0.000 0.971 109 D CA 1.410 55.520 54.000 0.184 0.000 0.867 109 D CB -0.158 40.722 40.800 0.134 0.000 0.929 109 D HN 0.616 nan 8.370 nan 0.000 0.492 110 H N -1.270 117.874 119.070 0.124 0.000 2.586 110 H HA 0.161 4.716 4.556 -0.001 0.000 0.273 110 H C 0.373 175.823 175.328 0.203 0.000 0.997 110 H CA -0.688 55.478 56.048 0.197 0.000 1.177 110 H CB 0.470 30.296 29.762 0.108 0.000 1.471 110 H HN 0.034 nan 8.280 nan 0.000 0.538 111 C N 2.451 121.859 119.300 0.181 0.000 2.437 111 C HA -0.060 4.401 4.460 0.002 0.000 0.399 111 C C 2.068 176.932 174.990 -0.209 0.000 1.478 111 C CA 0.153 59.170 59.018 -0.003 0.000 1.538 111 C CB -1.352 26.374 27.740 -0.024 0.000 2.506 111 C HN 0.636 nan 8.230 nan 0.000 0.603 112 I N 5.022 125.431 120.570 -0.269 0.000 4.057 112 I HA 0.337 4.509 4.170 0.002 0.000 0.334 112 I C 0.523 176.397 176.117 -0.404 0.000 1.308 112 I CA -0.087 60.944 61.300 -0.449 0.000 1.125 112 I CB -0.339 37.414 38.000 -0.413 0.000 1.034 112 I HN 0.430 nan 8.210 nan 0.000 0.401 113 I N 3.715 124.107 120.570 -0.296 0.000 2.683 113 I HA 0.174 4.346 4.170 0.002 0.000 0.286 113 I C 1.427 177.426 176.117 -0.198 0.000 1.175 113 I CA 1.133 62.294 61.300 -0.231 0.000 1.429 113 I CB 0.090 37.999 38.000 -0.151 0.000 1.371 113 I HN 0.573 nan 8.210 nan 0.000 0.569 114 G N 5.230 113.930 108.800 -0.166 0.000 2.176 114 G HA2 -0.218 3.743 3.960 0.002 0.000 0.253 114 G HA3 -0.218 3.743 3.960 0.002 0.000 0.253 114 G C 0.390 175.210 174.900 -0.134 0.000 0.979 114 G CA -0.305 44.722 45.100 -0.122 0.000 0.641 114 G HN 0.643 nan 8.290 nan 0.000 0.530 115 R N -0.435 119.940 120.500 -0.209 0.000 2.843 115 R HA 0.688 5.029 4.340 0.002 0.000 0.232 115 R C -0.510 175.708 176.300 -0.136 0.000 1.305 115 R CA -0.358 55.611 56.100 -0.219 0.000 1.096 115 R CB 0.623 30.668 30.300 -0.426 0.000 1.455 115 R HN 0.117 nan 8.270 nan 0.000 0.520 116 T N 1.788 116.298 114.554 -0.072 0.000 2.794 116 T HA 0.304 4.655 4.350 0.002 0.000 0.280 116 T C -0.741 173.967 174.700 0.013 0.000 0.987 116 T CA -0.584 61.508 62.100 -0.015 0.000 0.993 116 T CB 0.982 69.860 68.868 0.016 0.000 0.939 116 T HN 0.196 nan 8.240 nan 0.000 0.449 117 L N 5.428 126.651 121.223 0.000 0.000 2.275 117 L HA 0.705 5.046 4.340 0.002 0.000 0.288 117 L C -0.936 175.950 176.870 0.026 0.000 1.046 117 L CA -0.178 54.665 54.840 0.005 0.000 0.805 117 L CB 0.716 42.785 42.059 0.015 0.000 1.193 117 L HN 0.420 nan 8.230 nan 0.000 0.426 118 V N 5.275 125.231 119.914 0.071 0.000 2.769 118 V HA 0.570 4.692 4.120 0.002 0.000 0.312 118 V C -0.721 175.454 176.094 0.136 0.000 1.061 118 V CA -0.786 61.512 62.300 -0.004 0.000 0.931 118 V CB 2.079 33.750 31.823 -0.253 0.000 1.010 118 V HN 0.568 nan 8.190 nan 0.000 0.433 119 V N 3.877 123.824 119.914 0.055 0.000 2.448 119 V HA 0.569 4.691 4.120 0.002 0.000 0.295 119 V C -0.561 175.551 176.094 0.029 0.000 1.025 119 V CA -0.214 62.201 62.300 0.192 0.000 0.859 119 V CB 1.284 33.226 31.823 0.197 0.000 0.988 119 V HN 0.921 nan 8.190 nan 0.000 0.431 120 H N 3.671 122.901 119.070 0.267 0.000 2.496 120 H HA 0.330 4.888 4.556 0.003 0.000 0.342 120 H C 0.654 176.136 175.328 0.257 0.000 1.170 120 H CA -0.035 56.160 56.048 0.243 0.000 1.274 120 H CB 2.221 32.160 29.762 0.295 0.000 1.538 120 H HN 0.819 nan 8.280 nan 0.000 0.542 121 E N 1.614 122.004 120.200 0.317 0.000 2.038 121 E HA -0.124 4.228 4.350 0.002 0.000 0.195 121 E C -0.077 176.689 176.600 0.276 0.000 1.000 121 E CA 1.326 57.883 56.400 0.262 0.000 0.803 121 E CB 0.341 30.145 29.700 0.174 0.000 0.750 121 E HN 0.415 nan 8.360 nan 0.000 0.448 122 K N -0.330 120.198 120.400 0.213 0.000 2.168 122 K HA 0.461 4.782 4.320 0.002 0.000 0.239 122 K C -0.479 176.179 176.600 0.096 0.000 0.999 122 K CA -0.495 55.857 56.287 0.108 0.000 0.900 122 K CB 1.554 34.107 32.500 0.089 0.000 1.111 122 K HN 0.042 nan 8.250 nan 0.000 0.452 123 A N 1.372 124.200 122.820 0.013 0.000 2.466 123 A HA -0.013 4.309 4.320 0.002 0.000 0.238 123 A C 0.139 177.764 177.584 0.068 0.000 1.074 123 A CA 0.006 52.052 52.037 0.016 0.000 0.774 123 A CB 0.040 19.026 19.000 -0.023 0.000 1.015 123 A HN 0.704 nan 8.150 nan 0.000 0.498 143 R N 4.671 125.162 120.500 -0.015 0.000 2.205 143 R HA 0.375 4.717 4.340 0.002 0.000 0.342 143 R C 1.174 177.416 176.300 -0.097 0.000 1.058 143 R CA -0.429 55.573 56.100 -0.163 0.000 0.904 143 R CB 0.407 30.580 30.300 -0.212 0.000 1.089 143 R HN 0.591 nan 8.270 nan 0.000 0.471 144 L N 1.501 122.674 121.223 -0.084 0.000 2.027 144 L HA -0.021 4.320 4.340 0.002 0.000 0.206 144 L C 0.963 177.797 176.870 -0.060 0.000 1.074 144 L CA 1.222 56.031 54.840 -0.053 0.000 0.745 144 L CB -0.138 41.890 42.059 -0.052 0.000 0.898 144 L HN 0.661 nan 8.230 nan 0.000 0.433 145 A N -1.791 120.988 122.820 -0.070 0.000 2.610 145 A HA 0.591 4.912 4.320 0.002 0.000 0.291 145 A C -1.165 176.386 177.584 -0.055 0.000 1.086 145 A CA -0.469 51.537 52.037 -0.051 0.000 0.677 145 A CB 1.239 20.219 19.000 -0.033 0.000 1.278 145 A HN 0.297 nan 8.150 nan 0.000 0.414 146 c N -1.262 117.313 118.600 -0.041 0.000 3.332 146 c HA 1.065 5.636 4.570 0.002 0.000 0.329 146 c C 0.107 174.190 174.090 -0.012 0.000 1.434 146 c CA -0.232 56.077 56.329 -0.033 0.000 1.314 146 c CB 1.203 43.669 42.510 -0.073 0.000 1.664 146 c HN 2.407 nan 8.230 nan 0.000 0.457 147 G N -0.189 108.609 108.800 -0.003 0.000 2.732 147 G HA2 0.598 4.559 3.960 0.002 0.000 0.296 147 G HA3 0.598 4.559 3.960 0.002 0.000 0.296 147 G C -1.395 173.502 174.900 -0.005 0.000 1.448 147 G CA -0.477 44.623 45.100 0.000 0.000 0.911 147 G HN 1.260 nan 8.290 nan 0.000 0.528 148 V N 1.753 121.658 119.914 -0.014 0.000 2.637 148 V HA 0.203 4.324 4.120 0.002 0.000 0.296 148 V C 0.677 176.747 176.094 -0.040 0.000 1.046 148 V CA -0.065 62.216 62.300 -0.031 0.000 1.066 148 V CB 0.978 32.784 31.823 -0.028 0.000 0.968 148 V HN 0.532 nan 8.190 nan 0.000 0.483 149 I N 4.568 125.084 120.570 -0.089 0.000 2.322 149 I HA 0.483 4.654 4.170 0.002 0.000 0.292 149 I C 0.943 176.986 176.117 -0.123 0.000 1.060 149 I CA 0.513 61.734 61.300 -0.131 0.000 1.309 149 I CB 0.525 38.328 38.000 -0.327 0.000 1.415 149 I HN 0.765 nan 8.210 nan 0.000 0.492 150 G N 6.399 115.158 108.800 -0.068 0.000 2.644 150 G HA2 0.721 4.682 3.960 0.002 0.000 0.307 150 G HA3 0.721 4.682 3.960 0.002 0.000 0.307 150 G C -0.594 174.284 174.900 -0.037 0.000 1.250 150 G CA -0.832 44.236 45.100 -0.052 0.000 0.996 150 G HN 0.438 nan 8.290 nan 0.000 0.489 151 I N 1.250 121.804 120.570 -0.028 0.000 2.416 151 I HA 0.416 4.588 4.170 0.002 0.000 0.288 151 I C 0.859 176.978 176.117 0.004 0.000 1.051 151 I CA -0.260 61.032 61.300 -0.013 0.000 1.375 151 I CB 1.351 39.343 38.000 -0.013 0.000 1.407 151 I HN 0.495 nan 8.210 nan 0.000 0.516 152 A N 6.080 128.912 122.820 0.020 0.000 2.281 152 A HA 0.453 4.775 4.320 0.002 0.000 0.329 152 A C -0.164 177.437 177.584 0.029 0.000 1.122 152 A CA -0.492 51.560 52.037 0.024 0.000 0.850 152 A CB 1.095 20.114 19.000 0.031 0.000 1.207 152 A HN 0.741 nan 8.150 nan 0.000 0.495 153 Q N 0.000 119.816 119.800 0.027 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 153 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481