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 1ckh_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKV PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.577 176.600 -0.038 0.000 0.988 1 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 1 K CB 0.000 32.360 32.500 -0.233 0.000 1.064 2 V N 5.070 124.955 119.914 -0.050 0.000 2.313 2 V HA 0.402 4.526 4.120 0.006 0.000 0.278 2 V C -0.303 175.817 176.094 0.044 0.000 1.017 2 V CA -0.634 61.700 62.300 0.056 0.000 0.823 2 V CB 0.241 32.093 31.823 0.048 0.000 1.010 2 V HN 0.572 nan 8.190 nan 0.000 0.443 3 F N 2.456 122.417 119.950 0.019 0.000 2.506 3 F HA 0.207 4.737 4.527 0.005 0.000 0.351 3 F C 1.231 177.025 175.800 -0.009 0.000 1.136 3 F CA 0.269 58.248 58.000 -0.036 0.000 1.298 3 F CB 0.558 39.477 39.000 -0.135 0.000 1.145 3 F HN 0.457 nan 8.300 nan 0.000 0.593 4 E N 2.054 122.345 120.200 0.152 0.000 2.313 4 E HA 0.172 4.525 4.350 0.006 0.000 0.272 4 E C 0.965 177.562 176.600 -0.005 0.000 1.038 4 E CA -0.623 55.831 56.400 0.091 0.000 0.863 4 E CB 1.313 31.042 29.700 0.048 0.000 1.060 4 E HN 0.557 nan 8.360 nan 0.000 0.402 5 R N 1.596 122.080 120.500 -0.026 0.000 2.154 5 R HA -0.255 4.089 4.340 0.006 0.000 0.236 5 R C 1.838 178.052 176.300 -0.144 0.000 1.121 5 R CA 2.566 58.568 56.100 -0.163 0.000 0.915 5 R CB -0.589 29.743 30.300 0.053 0.000 0.856 5 R HN 0.681 nan 8.270 nan 0.000 0.431 6 c N 0.573 119.150 118.600 -0.040 0.000 2.419 6 c HA -0.051 4.522 4.570 0.006 0.000 0.281 6 c C 2.553 176.632 174.090 -0.018 0.000 1.336 6 c CA 0.865 57.180 56.329 -0.023 0.000 1.770 6 c CB -1.005 41.507 42.510 0.002 0.000 1.929 6 c HN 0.679 nan 8.230 nan 0.000 0.509 7 E N 0.732 120.938 120.200 0.010 0.000 2.051 7 E HA -0.234 4.119 4.350 0.006 0.000 0.192 7 E C 2.074 178.733 176.600 0.099 0.000 0.991 7 E CA 1.171 57.620 56.400 0.082 0.000 0.799 7 E CB -0.209 29.571 29.700 0.133 0.000 0.748 7 E HN 0.496 nan 8.360 nan 0.000 0.449 8 L N 1.013 122.224 121.223 -0.020 0.000 2.056 8 L HA -0.040 4.303 4.340 0.006 0.000 0.207 8 L C 2.297 178.996 176.870 -0.284 0.000 1.078 8 L CA 2.163 56.766 54.840 -0.394 0.000 0.749 8 L CB -0.844 40.769 42.059 -0.742 0.000 0.901 8 L HN 0.193 nan 8.230 nan 0.000 0.433 9 A N -0.133 122.579 122.820 -0.181 0.000 1.883 9 A HA -0.247 4.077 4.320 0.006 0.000 0.217 9 A C 2.430 179.978 177.584 -0.061 0.000 1.186 9 A CA 2.041 54.021 52.037 -0.094 0.000 0.624 9 A CB -0.572 18.406 19.000 -0.037 0.000 0.822 9 A HN 0.533 nan 8.150 nan 0.000 0.444 10 R N -1.130 119.346 120.500 -0.040 0.000 2.092 10 R HA -0.065 4.279 4.340 0.006 0.000 0.231 10 R C 2.280 178.562 176.300 -0.031 0.000 1.119 10 R CA 1.659 57.747 56.100 -0.019 0.000 0.970 10 R CB -0.758 29.542 30.300 -0.000 0.000 0.864 10 R HN 0.540 nan 8.270 nan 0.000 0.440 11 T N 1.854 116.384 114.554 -0.040 0.000 2.684 11 T HA -0.115 4.239 4.350 0.006 0.000 0.267 11 T C 1.917 176.554 174.700 -0.104 0.000 1.036 11 T CA 1.137 63.210 62.100 -0.045 0.000 1.148 11 T CB -0.173 68.676 68.868 -0.031 0.000 0.863 11 T HN 0.126 nan 8.240 nan 0.000 0.436 12 L N 0.516 121.645 121.223 -0.157 0.000 2.046 12 L HA -0.085 4.258 4.340 0.006 0.000 0.208 12 L C 2.740 179.536 176.870 -0.122 0.000 1.077 12 L CA 1.353 56.090 54.840 -0.173 0.000 0.747 12 L CB -0.462 41.491 42.059 -0.177 0.000 0.896 12 L HN 0.211 nan 8.230 nan 0.000 0.432 13 K N 0.392 120.753 120.400 -0.065 0.000 2.032 13 K HA -0.213 4.110 4.320 0.006 0.000 0.209 13 K C 2.298 178.879 176.600 -0.032 0.000 1.048 13 K CA 1.468 57.739 56.287 -0.027 0.000 0.927 13 K CB 0.012 32.511 32.500 -0.002 0.000 0.712 13 K HN 0.113 nan 8.250 nan 0.000 0.441 14 R N 0.272 120.751 120.500 -0.035 0.000 2.127 14 R HA -0.062 4.282 4.340 0.006 0.000 0.238 14 R C 1.916 178.191 176.300 -0.043 0.000 1.134 14 R CA 1.162 57.245 56.100 -0.028 0.000 0.975 14 R CB -0.134 30.154 30.300 -0.021 0.000 0.865 14 R HN 0.213 nan 8.270 nan 0.000 0.447 15 L N -0.272 120.907 121.223 -0.073 0.000 2.627 15 L HA 0.159 4.502 4.340 0.006 0.000 0.233 15 L C 0.830 177.630 176.870 -0.117 0.000 1.144 15 L CA 0.315 55.095 54.840 -0.099 0.000 0.892 15 L CB 0.150 42.130 42.059 -0.132 0.000 1.039 15 L HN 0.447 nan 8.230 nan 0.000 0.442 16 G N -0.491 108.265 108.800 -0.075 0.000 2.182 16 G HA2 -0.276 3.688 3.960 0.006 0.000 0.248 16 G HA3 -0.276 3.688 3.960 0.006 0.000 0.248 16 G C 0.738 175.617 174.900 -0.035 0.000 1.042 16 G CA 0.167 45.247 45.100 -0.033 0.000 0.775 16 G HN 0.157 nan 8.290 nan 0.000 0.501 17 M N -0.056 119.483 119.600 -0.102 0.000 2.510 17 M HA 0.144 4.627 4.480 0.006 0.000 0.256 17 M C 0.832 177.250 176.300 0.196 0.000 1.132 17 M CA 0.196 55.411 55.300 -0.141 0.000 1.105 17 M CB -0.314 31.941 32.600 -0.575 0.000 1.375 17 M HN 0.247 nan 8.290 nan 0.000 0.477 18 D N 1.226 121.716 120.400 0.150 0.000 2.348 18 D HA 0.325 4.968 4.640 0.006 0.000 0.259 18 D C 1.160 177.571 176.300 0.184 0.000 1.296 18 D CA 1.146 55.258 54.000 0.187 0.000 0.931 18 D CB 0.025 40.891 40.800 0.109 0.000 1.067 18 D HN 0.571 nan 8.370 nan 0.000 0.503 19 G N 3.635 112.565 108.800 0.217 0.000 2.175 19 G HA2 -0.323 3.641 3.960 0.006 0.000 0.244 19 G HA3 -0.323 3.641 3.960 0.006 0.000 0.244 19 G C 0.270 175.257 174.900 0.146 0.000 0.982 19 G CA -0.002 45.178 45.100 0.134 0.000 0.641 19 G HN 0.567 nan 8.290 nan 0.000 0.527 20 Y N 3.048 123.454 120.300 0.178 0.000 2.745 20 Y HA 0.319 4.872 4.550 0.006 0.000 0.335 20 Y C 1.483 177.457 175.900 0.124 0.000 1.212 20 Y CA 0.549 58.744 58.100 0.159 0.000 1.535 20 Y CB 0.271 38.860 38.460 0.215 0.000 1.220 20 Y HN 0.365 nan 8.280 nan 0.000 0.531 21 R N 4.037 124.247 120.500 -0.484 0.000 3.416 21 R HA -0.212 4.132 4.340 0.006 0.000 0.263 21 R C 1.047 177.250 176.300 -0.162 0.000 1.053 21 R CA 0.956 56.856 56.100 -0.334 0.000 0.705 21 R CB -2.294 27.802 30.300 -0.339 0.000 1.124 21 R HN 1.437 nan 8.270 nan 0.000 0.444 22 G N -0.569 108.167 108.800 -0.107 0.000 2.162 22 G HA2 -0.333 3.630 3.960 0.006 0.000 0.260 22 G HA3 -0.333 3.630 3.960 0.006 0.000 0.260 22 G C 0.294 175.140 174.900 -0.090 0.000 0.976 22 G CA 0.381 45.434 45.100 -0.079 0.000 0.655 22 G HN 0.442 nan 8.290 nan 0.000 0.533 23 I N 2.582 123.092 120.570 -0.100 0.000 2.312 23 I HA 0.382 4.555 4.170 0.006 0.000 0.291 23 I C 1.257 177.317 176.117 -0.095 0.000 1.031 23 I CA -0.137 61.019 61.300 -0.239 0.000 1.293 23 I CB 1.336 38.976 38.000 -0.600 0.000 1.403 23 I HN 0.329 nan 8.210 nan 0.000 0.484 24 S N 5.498 121.151 115.700 -0.078 0.000 2.589 24 S HA 0.130 4.603 4.470 0.006 0.000 0.265 24 S C 0.950 175.616 174.600 0.110 0.000 1.342 24 S CA -0.604 57.621 58.200 0.042 0.000 1.005 24 S CB 1.170 64.398 63.200 0.048 0.000 0.909 24 S HN 0.585 nan 8.310 nan 0.000 0.555 25 L N 1.950 123.297 121.223 0.207 0.000 2.046 25 L HA 0.045 4.388 4.340 0.006 0.000 0.208 25 L C 2.761 179.763 176.870 0.220 0.000 1.077 25 L CA 2.257 57.264 54.840 0.279 0.000 0.747 25 L CB -1.417 40.745 42.059 0.171 0.000 0.896 25 L HN 0.979 nan 8.230 nan 0.000 0.432 26 A N -0.812 122.109 122.820 0.167 0.000 1.978 26 A HA -0.226 4.098 4.320 0.006 0.000 0.220 26 A C 2.120 179.801 177.584 0.162 0.000 1.170 26 A CA 1.901 54.056 52.037 0.197 0.000 0.636 26 A CB -0.665 18.458 19.000 0.205 0.000 0.810 26 A HN 0.586 nan 8.150 nan 0.000 0.448 27 N N -1.059 117.700 118.700 0.099 0.000 2.171 27 N HA -0.161 4.583 4.740 0.006 0.000 0.184 27 N C 1.656 177.175 175.510 0.015 0.000 1.021 27 N CA 1.418 54.517 53.050 0.082 0.000 0.854 27 N CB -0.396 38.059 38.487 -0.053 0.000 0.994 27 N HN 0.782 nan 8.380 nan 0.000 0.426 28 W N 1.287 122.572 121.300 -0.025 0.000 2.363 28 W HA -0.011 4.652 4.660 0.005 0.000 0.296 28 W C 2.418 178.927 176.519 -0.017 0.000 1.212 28 W CA 0.193 57.482 57.345 -0.093 0.000 1.260 28 W CB -0.113 29.290 29.460 -0.095 0.000 1.131 28 W HN 0.017 nan 8.180 nan 0.000 0.530 29 M N -0.945 118.776 119.600 0.201 0.000 2.132 29 M HA -0.173 4.311 4.480 0.006 0.000 0.263 29 M C 2.211 178.427 176.300 -0.140 0.000 1.065 29 M CA 1.179 56.524 55.300 0.074 0.000 1.122 29 M CB -1.875 30.778 32.600 0.087 0.000 1.365 29 M HN 0.192 nan 8.290 nan 0.000 0.411 30 c N 0.672 119.038 118.600 -0.389 0.000 2.425 30 c HA -0.139 4.434 4.570 0.006 0.000 0.277 30 c C 2.789 176.815 174.090 -0.108 0.000 1.280 30 c CA 0.720 56.644 56.329 -0.676 0.000 1.744 30 c CB -1.220 41.058 42.510 -0.386 0.000 1.989 30 c HN 0.509 nan 8.230 nan 0.000 0.491 31 L N 2.181 123.437 121.223 0.056 0.000 1.988 31 L HA 0.103 4.446 4.340 0.006 0.000 0.207 31 L C 2.706 179.630 176.870 0.090 0.000 1.071 31 L CA 2.724 57.621 54.840 0.095 0.000 0.744 31 L CB -1.164 40.859 42.059 -0.059 0.000 0.893 31 L HN 0.310 nan 8.230 nan 0.000 0.433 32 A N -0.475 122.452 122.820 0.178 0.000 1.940 32 A HA -0.292 4.032 4.320 0.006 0.000 0.219 32 A C 2.320 179.906 177.584 0.004 0.000 1.176 32 A CA 2.144 54.274 52.037 0.154 0.000 0.631 32 A CB -0.706 18.385 19.000 0.152 0.000 0.814 32 A HN 0.513 nan 8.150 nan 0.000 0.446 33 K N -0.833 119.492 120.400 -0.125 0.000 2.026 33 K HA -0.163 4.161 4.320 0.006 0.000 0.208 33 K C 1.555 177.760 176.600 -0.658 0.000 1.048 33 K CA 1.918 57.797 56.287 -0.681 0.000 0.929 33 K CB -0.619 31.451 32.500 -0.717 0.000 0.713 33 K HN 0.650 nan 8.250 nan 0.000 0.439 34 W N 0.897 122.123 121.300 -0.123 0.000 2.576 34 W HA 0.082 4.743 4.660 0.002 0.000 0.270 34 W C 2.079 178.587 176.519 -0.019 0.000 1.255 34 W CA 0.086 57.393 57.345 -0.063 0.000 1.314 34 W CB 0.252 29.688 29.460 -0.040 0.000 1.101 34 W HN 0.078 nan 8.180 nan 0.000 0.595 35 E N -0.165 120.131 120.200 0.160 0.000 2.072 35 E HA -0.117 4.236 4.350 0.006 0.000 0.190 35 E C 1.848 178.503 176.600 0.091 0.000 0.982 35 E CA 1.814 58.309 56.400 0.158 0.000 0.803 35 E CB -0.387 29.413 29.700 0.167 0.000 0.755 35 E HN 0.299 nan 8.360 nan 0.000 0.453 36 S N -2.592 113.110 115.700 0.004 0.000 2.911 36 S HA 0.320 4.794 4.470 0.006 0.000 0.261 36 S C 1.205 175.745 174.600 -0.100 0.000 1.021 36 S CA 0.431 58.620 58.200 -0.019 0.000 1.222 36 S CB 0.802 64.005 63.200 0.005 0.000 1.171 36 S HN 0.236 nan 8.310 nan 0.000 0.669 37 G N 1.478 110.119 108.800 -0.265 0.000 2.225 37 G HA2 -0.320 3.643 3.960 0.006 0.000 0.267 37 G HA3 -0.320 3.643 3.960 0.006 0.000 0.267 37 G C 0.287 174.988 174.900 -0.332 0.000 1.024 37 G CA 0.255 45.090 45.100 -0.440 0.000 0.784 37 G HN 1.022 nan 8.290 nan 0.000 0.507 38 Y N -3.069 117.181 120.300 -0.082 0.000 4.366 38 Y HA -0.177 4.377 4.550 0.007 0.000 0.236 38 Y C 0.729 176.651 175.900 0.037 0.000 1.142 38 Y CA 0.249 58.319 58.100 -0.051 0.000 2.024 38 Y CB -2.294 36.169 38.460 0.006 0.000 1.621 38 Y HN 0.680 nan 8.280 nan 0.000 0.694 39 N N 0.900 119.668 118.700 0.113 0.000 2.437 39 N HA 0.310 5.054 4.740 0.006 0.000 0.259 39 N C 1.024 176.576 175.510 0.069 0.000 0.983 39 N CA 0.397 53.502 53.050 0.092 0.000 0.937 39 N CB 1.212 39.727 38.487 0.046 0.000 1.122 39 N HN 0.245 nan 8.380 nan 0.000 0.499 40 T N 0.939 115.549 114.554 0.093 0.000 2.995 40 T HA -0.121 4.233 4.350 0.006 0.000 0.269 40 T C 1.275 176.016 174.700 0.068 0.000 1.091 40 T CA 0.824 62.965 62.100 0.068 0.000 1.128 40 T CB -0.096 68.831 68.868 0.097 0.000 0.891 40 T HN 0.683 nan 8.240 nan 0.000 0.492 41 R N 1.193 121.731 120.500 0.064 0.000 2.427 41 R HA 0.618 4.962 4.340 0.006 0.000 0.262 41 R C 0.629 176.974 176.300 0.075 0.000 0.943 41 R CA -0.184 55.959 56.100 0.073 0.000 1.081 41 R CB -0.144 30.188 30.300 0.052 0.000 1.166 41 R HN 0.306 nan 8.270 nan 0.000 0.534 42 A N 1.646 124.507 122.820 0.068 0.000 2.477 42 A HA 0.330 4.653 4.320 0.006 0.000 0.246 42 A C 0.064 177.685 177.584 0.061 0.000 1.078 42 A CA 0.379 52.450 52.037 0.057 0.000 0.770 42 A CB 0.286 19.316 19.000 0.050 0.000 1.011 42 A HN 0.550 nan 8.150 nan 0.000 0.494 43 T N 0.069 114.639 114.554 0.027 0.000 2.916 43 T HA 0.647 5.001 4.350 0.006 0.000 0.305 43 T C -0.933 173.752 174.700 -0.024 0.000 1.119 43 T CA -0.929 61.147 62.100 -0.040 0.000 1.008 43 T CB 1.289 70.117 68.868 -0.066 0.000 1.129 43 T HN 0.586 nan 8.240 nan 0.000 0.480 44 N N 0.814 119.484 118.700 -0.051 0.000 2.533 44 N HA 0.370 5.113 4.740 0.006 0.000 0.289 44 N C -1.840 173.681 175.510 0.018 0.000 1.103 44 N CA -0.699 52.357 53.050 0.010 0.000 0.877 44 N CB 1.558 40.063 38.487 0.030 0.000 1.419 44 N HN 0.687 nan 8.380 nan 0.000 0.517 45 Y N 2.164 122.422 120.300 -0.070 0.000 2.336 45 Y HA 0.322 4.874 4.550 0.004 0.000 0.331 45 Y C -0.485 175.397 175.900 -0.029 0.000 1.211 45 Y CA -0.330 57.733 58.100 -0.062 0.000 1.346 45 Y CB 0.677 39.112 38.460 -0.042 0.000 1.271 45 Y HN 0.455 nan 8.280 nan 0.000 0.538 46 N N 5.055 123.313 118.700 -0.737 0.000 2.626 46 N HA 0.295 5.038 4.740 0.006 0.000 0.249 46 N C 0.261 175.240 175.510 -0.884 0.000 1.021 46 N CA 0.217 52.930 53.050 -0.562 0.000 0.886 46 N CB 1.663 39.978 38.487 -0.287 0.000 1.149 46 N HN 0.845 nan 8.380 nan 0.000 0.517 47 A N 1.754 124.142 122.820 -0.720 0.000 1.972 47 A HA -0.069 4.255 4.320 0.006 0.000 0.219 47 A C 2.074 179.527 177.584 -0.218 0.000 1.169 47 A CA 1.948 53.732 52.037 -0.422 0.000 0.635 47 A CB -0.647 18.308 19.000 -0.075 0.000 0.810 47 A HN 0.599 nan 8.150 nan 0.000 0.446 48 G N 0.573 109.262 108.800 -0.185 0.000 2.469 48 G HA2 -0.273 3.690 3.960 0.006 0.000 0.219 48 G HA3 -0.273 3.690 3.960 0.006 0.000 0.219 48 G C 0.982 175.822 174.900 -0.100 0.000 1.150 48 G CA 1.556 46.591 45.100 -0.108 0.000 0.763 48 G HN 0.725 nan 8.290 nan 0.000 0.561 49 D N -2.343 117.972 120.400 -0.140 0.000 2.527 49 D HA 0.099 4.742 4.640 0.006 0.000 0.224 49 D C 1.116 177.354 176.300 -0.103 0.000 1.217 49 D CA -0.429 53.507 54.000 -0.107 0.000 0.819 49 D CB -0.190 40.547 40.800 -0.104 0.000 1.061 49 D HN 0.315 nan 8.370 nan 0.000 0.515 50 R N -0.212 120.197 120.500 -0.152 0.000 3.963 50 R HA -0.150 4.194 4.340 0.006 0.000 0.394 50 R C 0.131 176.460 176.300 0.049 0.000 1.131 50 R CA 1.058 57.149 56.100 -0.015 0.000 1.059 50 R CB -2.670 27.685 30.300 0.092 0.000 1.614 50 R HN 0.486 nan 8.270 nan 0.000 0.546 51 S N -0.471 115.176 115.700 -0.088 0.000 2.693 51 S HA 0.651 5.124 4.470 0.006 0.000 0.276 51 S C 0.208 174.811 174.600 0.006 0.000 1.192 51 S CA -0.365 57.829 58.200 -0.010 0.000 0.994 51 S CB 2.455 65.616 63.200 -0.065 0.000 1.012 51 S HN 0.117 nan 8.310 nan 0.000 0.550 52 T N 1.393 115.976 114.554 0.050 0.000 2.912 52 T HA 0.430 4.784 4.350 0.006 0.000 0.299 52 T C -1.739 172.835 174.700 -0.211 0.000 1.052 52 T CA -0.725 61.306 62.100 -0.115 0.000 0.996 52 T CB 1.403 70.096 68.868 -0.292 0.000 1.070 52 T HN 0.629 nan 8.240 nan 0.000 0.465 53 D N 2.081 122.369 120.400 -0.187 0.000 2.280 53 D HA 0.325 4.968 4.640 0.006 0.000 0.243 53 D C -0.810 175.403 176.300 -0.144 0.000 1.129 53 D CA 0.110 54.099 54.000 -0.019 0.000 0.848 53 D CB 0.809 41.656 40.800 0.077 0.000 1.107 53 D HN 0.422 nan 8.370 nan 0.000 0.471 54 Y N 0.611 121.017 120.300 0.177 0.000 2.377 54 Y HA 0.498 5.052 4.550 0.007 0.000 0.339 54 Y C 1.276 177.262 175.900 0.144 0.000 1.011 54 Y CA -0.338 57.849 58.100 0.146 0.000 1.093 54 Y CB 2.012 40.553 38.460 0.135 0.000 1.201 54 Y HN 0.635 nan 8.280 nan 0.000 0.455 55 G N 1.982 110.935 108.800 0.256 0.000 2.681 55 G HA2 -0.304 3.659 3.960 0.006 0.000 0.220 55 G HA3 -0.304 3.659 3.960 0.006 0.000 0.220 55 G C 0.580 175.515 174.900 0.059 0.000 1.353 55 G CA -0.056 45.131 45.100 0.145 0.000 0.872 55 G HN 0.856 nan 8.290 nan 0.000 0.557 56 I N -0.897 119.619 120.570 -0.090 0.000 2.454 56 I HA 0.056 4.229 4.170 0.006 0.000 0.254 56 I C 1.786 177.722 176.117 -0.301 0.000 1.156 56 I CA 1.637 62.779 61.300 -0.263 0.000 1.433 56 I CB -0.144 37.573 38.000 -0.473 0.000 1.082 56 I HN 0.362 nan 8.210 nan 0.000 0.432 57 F N 0.583 120.577 119.950 0.073 0.000 2.678 57 F HA 0.252 4.782 4.527 0.006 0.000 0.305 57 F C 0.700 176.668 175.800 0.279 0.000 1.090 57 F CA -0.637 57.402 58.000 0.066 0.000 1.272 57 F CB -0.230 38.807 39.000 0.061 0.000 1.060 57 F HN -0.021 nan 8.300 nan 0.000 0.576 58 Q N 1.083 121.113 119.800 0.383 0.000 2.443 58 Q HA -0.217 4.126 4.340 0.006 0.000 0.337 58 Q C -0.175 176.103 176.000 0.463 0.000 1.401 58 Q CA 0.608 56.630 55.803 0.366 0.000 0.943 58 Q CB -1.860 27.064 28.738 0.309 0.000 1.177 58 Q HN 0.463 nan 8.270 nan 0.000 0.394 59 I N 1.196 122.045 120.570 0.466 0.000 2.471 59 I HA 0.052 4.226 4.170 0.006 0.000 0.286 59 I C 1.267 177.652 176.117 0.446 0.000 1.079 59 I CA 0.043 61.590 61.300 0.412 0.000 1.398 59 I CB 0.512 38.721 38.000 0.348 0.000 1.403 59 I HN 0.155 nan 8.210 nan 0.000 0.530 60 N N 4.169 123.153 118.700 0.474 0.000 2.488 60 N HA 0.014 4.757 4.740 0.006 0.000 0.274 60 N C 1.006 176.750 175.510 0.390 0.000 1.111 60 N CA -0.115 53.182 53.050 0.411 0.000 0.974 60 N CB 1.291 39.974 38.487 0.327 0.000 1.089 60 N HN 0.699 nan 8.380 nan 0.000 0.465 61 S N 3.268 119.160 115.700 0.319 0.000 2.515 61 S HA -0.128 4.346 4.470 0.006 0.000 0.231 61 S C 1.727 176.331 174.600 0.007 0.000 0.987 61 S CA 0.264 58.597 58.200 0.221 0.000 0.936 61 S CB 0.015 63.416 63.200 0.334 0.000 0.766 61 S HN 0.672 nan 8.310 nan 0.000 0.528 62 R N 1.049 121.472 120.500 -0.127 0.000 2.096 62 R HA -0.044 4.299 4.340 0.006 0.000 0.235 62 R C 1.021 176.953 176.300 -0.613 0.000 1.127 62 R CA 1.765 57.602 56.100 -0.439 0.000 0.968 62 R CB -0.732 29.150 30.300 -0.695 0.000 0.861 62 R HN 0.595 nan 8.270 nan 0.000 0.440 63 Y N -3.425 116.710 120.300 -0.275 0.000 2.664 63 Y HA 0.224 4.777 4.550 0.005 0.000 0.278 63 Y C 1.547 177.017 175.900 -0.716 0.000 1.130 63 Y CA -0.116 57.603 58.100 -0.636 0.000 1.260 63 Y CB -0.464 37.331 38.460 -1.108 0.000 1.369 63 Y HN -0.023 nan 8.280 nan 0.000 0.499 64 W N 0.066 121.448 121.300 0.138 0.000 2.588 64 W HA 0.240 4.903 4.660 0.005 0.000 0.277 64 W C 0.549 177.084 176.519 0.026 0.000 1.221 64 W CA 0.256 57.642 57.345 0.069 0.000 1.355 64 W CB -0.009 29.502 29.460 0.085 0.000 1.083 64 W HN 0.004 nan 8.180 nan 0.000 0.581 65 c N -0.276 118.456 118.600 0.219 0.000 2.889 65 c HA 0.666 5.240 4.570 0.006 0.000 0.307 65 c C -0.504 173.599 174.090 0.023 0.000 1.251 65 c CA -1.382 55.002 56.329 0.093 0.000 1.593 65 c CB 0.916 43.459 42.510 0.054 0.000 2.104 65 c HN 0.182 nan 8.230 nan 0.000 0.476 66 N N 0.975 119.665 118.700 -0.017 0.000 2.419 66 N HA 0.478 5.221 4.740 0.006 0.000 0.277 66 N C 0.072 175.557 175.510 -0.041 0.000 1.006 66 N CA -0.097 52.940 53.050 -0.022 0.000 0.923 66 N CB 1.089 39.565 38.487 -0.020 0.000 1.140 66 N HN 0.863 nan 8.380 nan 0.000 0.488 67 D N 1.842 122.239 120.400 -0.005 0.000 2.500 67 D HA 0.190 4.833 4.640 0.006 0.000 0.217 67 D C 1.123 177.442 176.300 0.033 0.000 1.159 67 D CA 0.214 54.219 54.000 0.008 0.000 0.828 67 D CB -0.396 40.463 40.800 0.099 0.000 1.039 67 D HN 0.687 nan 8.370 nan 0.000 0.512 68 G N 1.957 110.769 108.800 0.022 0.000 2.196 68 G HA2 -0.429 3.534 3.960 0.006 0.000 0.268 68 G HA3 -0.429 3.534 3.960 0.006 0.000 0.268 68 G C 0.909 175.826 174.900 0.028 0.000 0.975 68 G CA 1.024 46.135 45.100 0.019 0.000 0.648 68 G HN 0.609 nan 8.290 nan 0.000 0.538 69 K N -0.473 119.957 120.400 0.050 0.000 2.358 69 K HA 0.560 4.883 4.320 0.006 0.000 0.200 69 K C 0.266 176.902 176.600 0.061 0.000 1.030 69 K CA -0.085 56.234 56.287 0.054 0.000 1.097 69 K CB 1.032 33.571 32.500 0.064 0.000 0.862 69 K HN 0.212 nan 8.250 nan 0.000 0.534 70 V N 3.323 123.264 119.914 0.045 0.000 2.364 70 V HA 0.129 4.252 4.120 0.006 0.000 0.272 70 V C -1.474 174.618 176.094 -0.004 0.000 1.036 70 V CA -1.592 60.721 62.300 0.022 0.000 0.880 70 V CB 1.153 32.971 31.823 -0.009 0.000 0.991 70 V HN 0.023 nan 8.190 nan 0.000 0.460 71 P HA -0.128 nan 4.420 nan 0.000 0.217 71 P C 0.691 177.975 177.300 -0.027 0.000 1.162 71 P CA 1.491 64.585 63.100 -0.011 0.000 0.901 71 P CB 0.196 31.891 31.700 -0.009 0.000 0.793 72 G N -1.525 107.247 108.800 -0.047 0.000 2.730 72 G HA2 0.642 4.605 3.960 0.006 0.000 0.291 72 G HA3 0.642 4.605 3.960 0.006 0.000 0.291 72 G C -1.246 173.594 174.900 -0.101 0.000 1.456 72 G CA 0.191 45.255 45.100 -0.061 0.000 0.996 72 G HN 0.349 nan 8.290 nan 0.000 0.528 73 A N 1.286 124.046 122.820 -0.100 0.000 2.602 73 A HA 0.935 5.258 4.320 0.006 0.000 0.290 73 A C -0.565 176.944 177.584 -0.125 0.000 1.114 73 A CA -0.284 51.664 52.037 -0.149 0.000 0.683 73 A CB 1.487 20.406 19.000 -0.134 0.000 1.281 73 A HN 1.973 nan 8.150 nan 0.000 0.416 74 V N -1.657 118.163 119.914 -0.156 0.000 3.126 74 V HA 0.861 4.985 4.120 0.006 0.000 0.314 74 V C -0.598 175.406 176.094 -0.150 0.000 1.138 74 V CA -0.802 61.415 62.300 -0.138 0.000 1.034 74 V CB 2.115 33.857 31.823 -0.135 0.000 1.075 74 V HN 0.931 nan 8.190 nan 0.000 0.442 75 N N 0.443 119.039 118.700 -0.174 0.000 2.791 75 N HA 0.541 5.285 4.740 0.006 0.000 0.265 75 N C 0.605 175.932 175.510 -0.305 0.000 1.580 75 N CA 0.209 53.158 53.050 -0.168 0.000 0.809 75 N CB 1.038 39.441 38.487 -0.141 0.000 1.178 75 N HN 1.007 nan 8.380 nan 0.000 0.499 76 A N 0.319 123.021 122.820 -0.197 0.000 1.978 76 A HA -0.119 4.204 4.320 0.006 0.000 0.220 76 A C 1.841 179.476 177.584 0.085 0.000 1.170 76 A CA 1.267 53.237 52.037 -0.111 0.000 0.636 76 A CB -0.517 18.409 19.000 -0.123 0.000 0.810 76 A HN 0.649 nan 8.150 nan 0.000 0.448 77 c N -1.810 116.921 118.600 0.217 0.000 2.576 77 c HA 0.235 4.808 4.570 0.006 0.000 0.267 77 c C 0.625 174.854 174.090 0.232 0.000 1.364 77 c CA 0.041 56.521 56.329 0.252 0.000 1.723 77 c CB -2.094 40.564 42.510 0.247 0.000 1.778 77 c HN 0.784 nan 8.230 nan 0.000 0.572 78 H N -0.690 118.442 119.070 0.103 0.000 2.677 78 H HA -0.146 4.414 4.556 0.006 0.000 0.321 78 H C -0.462 174.895 175.328 0.048 0.000 1.171 78 H CA 0.539 56.624 56.048 0.061 0.000 1.139 78 H CB -1.593 28.199 29.762 0.050 0.000 1.515 78 H HN 0.479 nan 8.280 nan 0.000 0.423 79 L N -0.284 121.004 121.223 0.108 0.000 2.393 79 L HA 0.440 4.783 4.340 0.006 0.000 0.260 79 L C 0.285 177.165 176.870 0.018 0.000 1.002 79 L CA -0.956 53.923 54.840 0.066 0.000 0.818 79 L CB 2.151 44.249 42.059 0.065 0.000 1.369 79 L HN 0.249 nan 8.230 nan 0.000 0.412 80 S N -0.180 115.517 115.700 -0.006 0.000 2.565 80 S HA 0.080 4.554 4.470 0.006 0.000 0.276 80 S C 1.082 175.616 174.600 -0.110 0.000 1.326 80 S CA -0.664 57.508 58.200 -0.048 0.000 1.045 80 S CB 1.061 64.239 63.200 -0.036 0.000 0.918 80 S HN 0.722 nan 8.310 nan 0.000 0.505 81 c N 3.552 122.014 118.600 -0.230 0.000 2.419 81 c HA -0.019 4.554 4.570 0.006 0.000 0.283 81 c C 3.021 176.876 174.090 -0.391 0.000 1.373 81 c CA 0.946 56.977 56.329 -0.495 0.000 1.781 81 c CB -2.027 39.767 42.510 -1.193 0.000 1.886 81 c HN 1.008 nan 8.230 nan 0.000 0.520 82 S N 1.133 116.707 115.700 -0.210 0.000 2.383 82 S HA -0.161 4.313 4.470 0.006 0.000 0.229 82 S C 2.076 176.647 174.600 -0.049 0.000 1.030 82 S CA 1.541 59.684 58.200 -0.094 0.000 1.002 82 S CB -0.283 62.888 63.200 -0.048 0.000 0.829 82 S HN 0.655 nan 8.310 nan 0.000 0.467 83 A N 0.978 123.771 122.820 -0.046 0.000 2.024 83 A HA 0.055 4.378 4.320 0.006 0.000 0.220 83 A C 1.840 179.430 177.584 0.010 0.000 1.164 83 A CA 1.221 53.253 52.037 -0.010 0.000 0.643 83 A CB -0.585 18.415 19.000 0.001 0.000 0.806 83 A HN 0.619 nan 8.150 nan 0.000 0.451 84 L N -1.055 120.171 121.223 0.006 0.000 2.629 84 L HA 0.209 4.552 4.340 0.006 0.000 0.230 84 L C 0.943 177.866 176.870 0.088 0.000 1.151 84 L CA -0.002 54.876 54.840 0.063 0.000 0.924 84 L CB -0.054 42.073 42.059 0.112 0.000 1.137 84 L HN 0.301 nan 8.230 nan 0.000 0.457 85 L N -0.963 120.298 121.223 0.063 0.000 2.906 85 L HA 0.223 4.566 4.340 0.006 0.000 0.255 85 L C 0.497 177.398 176.870 0.051 0.000 1.166 85 L CA -0.118 54.770 54.840 0.080 0.000 0.977 85 L CB 0.373 42.493 42.059 0.101 0.000 1.313 85 L HN 0.287 nan 8.230 nan 0.000 0.549 86 Q N 0.131 119.953 119.800 0.037 0.000 2.354 86 Q HA 0.028 4.372 4.340 0.006 0.000 0.244 86 Q C 0.125 176.144 176.000 0.032 0.000 0.969 86 Q CA -0.385 55.433 55.803 0.026 0.000 0.885 86 Q CB 1.239 29.988 28.738 0.020 0.000 1.241 86 Q HN 0.005 nan 8.270 nan 0.000 0.461 87 D N 0.320 120.728 120.400 0.013 0.000 2.178 87 D HA -0.114 4.530 4.640 0.006 0.000 0.202 87 D C 0.173 176.499 176.300 0.043 0.000 0.974 87 D CA 0.944 54.944 54.000 -0.001 0.000 0.841 87 D CB 0.065 40.830 40.800 -0.058 0.000 0.953 87 D HN 0.370 nan 8.370 nan 0.000 0.478 88 N N 1.165 119.886 118.700 0.035 0.000 2.411 88 N HA 0.019 4.762 4.740 0.006 0.000 0.259 88 N C 0.894 176.437 175.510 0.054 0.000 1.103 88 N CA -0.098 52.982 53.050 0.050 0.000 0.954 88 N CB 0.818 39.318 38.487 0.022 0.000 1.085 88 N HN 0.131 nan 8.380 nan 0.000 0.485 89 I N 1.599 122.210 120.570 0.068 0.000 3.735 89 I HA 0.168 4.341 4.170 0.006 0.000 0.310 89 I C 1.642 177.747 176.117 -0.020 0.000 1.270 89 I CA -0.186 61.115 61.300 0.002 0.000 1.207 89 I CB 0.038 37.986 38.000 -0.087 0.000 1.013 89 I HN 0.339 nan 8.210 nan 0.000 0.452 90 A N 2.023 124.835 122.820 -0.012 0.000 1.892 90 A HA -0.236 4.087 4.320 0.006 0.000 0.218 90 A C 1.971 179.540 177.584 -0.026 0.000 1.188 90 A CA 2.332 54.351 52.037 -0.030 0.000 0.631 90 A CB -0.649 18.338 19.000 -0.022 0.000 0.822 90 A HN 0.514 nan 8.150 nan 0.000 0.447 91 D N -0.189 120.209 120.400 -0.003 0.000 2.144 91 D HA -0.027 4.616 4.640 0.006 0.000 0.200 91 D C 2.239 178.556 176.300 0.027 0.000 0.978 91 D CA 1.430 55.435 54.000 0.009 0.000 0.833 91 D CB -0.394 40.418 40.800 0.019 0.000 0.961 91 D HN 0.444 nan 8.370 nan 0.000 0.470 92 A N 0.706 123.554 122.820 0.045 0.000 1.930 92 A HA -0.109 4.215 4.320 0.006 0.000 0.217 92 A C 2.530 180.202 177.584 0.147 0.000 1.175 92 A CA 0.934 53.042 52.037 0.117 0.000 0.627 92 A CB -0.614 18.437 19.000 0.086 0.000 0.815 92 A HN 0.130 nan 8.150 nan 0.000 0.443 93 V N -0.235 119.707 119.914 0.048 0.000 2.358 93 V HA -0.214 3.910 4.120 0.006 0.000 0.246 93 V C 3.050 179.022 176.094 -0.202 0.000 1.047 93 V CA 1.788 64.030 62.300 -0.098 0.000 1.035 93 V CB -1.081 30.640 31.823 -0.169 0.000 0.658 93 V HN 0.607 nan 8.190 nan 0.000 0.452 94 A N -1.245 121.501 122.820 -0.123 0.000 1.940 94 A HA -0.304 4.020 4.320 0.006 0.000 0.219 94 A C 2.404 179.937 177.584 -0.084 0.000 1.176 94 A CA 2.206 54.172 52.037 -0.118 0.000 0.631 94 A CB -1.144 17.826 19.000 -0.051 0.000 0.814 94 A HN 0.607 nan 8.150 nan 0.000 0.446 95 c N -1.002 117.582 118.600 -0.028 0.000 2.466 95 c HA 0.216 4.789 4.570 0.006 0.000 0.278 95 c C 3.179 177.216 174.090 -0.088 0.000 1.288 95 c CA 0.933 57.261 56.329 -0.002 0.000 1.722 95 c CB -1.282 41.271 42.510 0.072 0.000 2.017 95 c HN 0.679 nan 8.230 nan 0.000 0.488 96 A N 0.378 123.139 122.820 -0.099 0.000 1.940 96 A HA -0.194 4.129 4.320 0.006 0.000 0.219 96 A C 2.201 179.724 177.584 -0.101 0.000 1.176 96 A CA 1.868 53.822 52.037 -0.139 0.000 0.631 96 A CB -0.545 18.065 19.000 -0.650 0.000 0.814 96 A HN 0.761 nan 8.150 nan 0.000 0.446 97 K N -0.997 119.247 120.400 -0.260 0.000 2.057 97 K HA -0.148 4.176 4.320 0.006 0.000 0.206 97 K C 2.335 178.969 176.600 0.056 0.000 1.050 97 K CA 1.407 57.547 56.287 -0.245 0.000 0.935 97 K CB -0.148 31.896 32.500 -0.761 0.000 0.715 97 K HN 0.342 nan 8.250 nan 0.000 0.439 98 R N 1.507 121.999 120.500 -0.013 0.000 2.083 98 R HA -0.123 4.221 4.340 0.006 0.000 0.237 98 R C 1.894 178.176 176.300 -0.031 0.000 1.137 98 R CA 1.524 57.654 56.100 0.049 0.000 0.951 98 R CB -0.920 29.432 30.300 0.086 0.000 0.851 98 R HN -0.028 nan 8.270 nan 0.000 0.434 99 V N 0.765 120.489 119.914 -0.318 0.000 2.282 99 V HA -0.263 3.861 4.120 0.006 0.000 0.249 99 V C 2.338 178.309 176.094 -0.205 0.000 1.057 99 V CA 1.995 63.891 62.300 -0.675 0.000 1.032 99 V CB -0.783 30.409 31.823 -1.051 0.000 0.645 99 V HN 0.490 nan 8.190 nan 0.000 0.447 100 V N -1.440 118.485 119.914 0.018 0.000 3.141 100 V HA -0.073 4.051 4.120 0.006 0.000 0.265 100 V C 2.225 178.370 176.094 0.086 0.000 1.126 100 V CA 1.565 63.920 62.300 0.091 0.000 1.141 100 V CB -1.009 30.944 31.823 0.217 0.000 0.743 100 V HN 0.403 nan 8.190 nan 0.000 0.492 101 R N 0.245 120.816 120.500 0.120 0.000 2.235 101 R HA 0.029 4.372 4.340 0.006 0.000 0.213 101 R C 0.396 176.732 176.300 0.060 0.000 1.059 101 R CA 0.663 56.822 56.100 0.099 0.000 0.997 101 R CB -0.086 30.297 30.300 0.137 0.000 0.884 101 R HN 0.584 nan 8.270 nan 0.000 0.462 102 D N -0.466 119.971 120.400 0.062 0.000 2.354 102 D HA 0.044 4.687 4.640 0.006 0.000 0.247 102 D C -1.281 175.024 176.300 0.009 0.000 1.138 102 D CA -1.832 52.200 54.000 0.052 0.000 0.958 102 D CB 0.542 41.398 40.800 0.094 0.000 1.144 102 D HN -0.126 nan 8.370 nan 0.000 0.458 103 P HA -0.249 nan 4.420 nan 0.000 0.217 103 P C 1.024 178.307 177.300 -0.029 0.000 1.162 103 P CA 1.576 64.666 63.100 -0.016 0.000 0.901 103 P CB 0.270 31.962 31.700 -0.013 0.000 0.793 104 Q N -0.622 119.160 119.800 -0.030 0.000 2.248 104 Q HA -0.077 4.266 4.340 0.006 0.000 0.208 104 Q C 1.557 177.510 176.000 -0.079 0.000 0.984 104 Q CA 1.206 56.984 55.803 -0.040 0.000 0.875 104 Q CB -0.625 28.092 28.738 -0.035 0.000 0.910 104 Q HN 0.394 nan 8.270 nan 0.000 0.433 105 G N 0.835 109.584 108.800 -0.084 0.000 2.556 105 G HA2 -0.376 3.588 3.960 0.006 0.000 0.283 105 G HA3 -0.376 3.588 3.960 0.006 0.000 0.283 105 G C 0.457 175.251 174.900 -0.177 0.000 1.177 105 G CA 0.139 45.161 45.100 -0.130 0.000 0.978 105 G HN 0.357 nan 8.290 nan 0.000 0.554 106 I N 1.851 122.186 120.570 -0.392 0.000 2.916 106 I HA 0.085 4.258 4.170 0.006 0.000 0.267 106 I C 2.507 178.387 176.117 -0.396 0.000 1.263 106 I CA 1.589 62.526 61.300 -0.606 0.000 1.471 106 I CB -0.245 36.937 38.000 -1.364 0.000 1.089 106 I HN 0.468 nan 8.210 nan 0.000 0.468 107 R N 0.138 120.498 120.500 -0.235 0.000 2.328 107 R HA 0.030 4.373 4.340 0.006 0.000 0.207 107 R C 2.244 178.610 176.300 0.110 0.000 1.056 107 R CA 0.735 56.881 56.100 0.076 0.000 1.016 107 R CB -0.348 30.001 30.300 0.083 0.000 0.872 107 R HN 0.456 nan 8.270 nan 0.000 0.471 108 A N 0.674 123.502 122.820 0.013 0.000 1.940 108 A HA -0.140 4.184 4.320 0.006 0.000 0.219 108 A C 0.400 177.922 177.584 -0.104 0.000 1.176 108 A CA 0.687 52.641 52.037 -0.140 0.000 0.631 108 A CB -0.214 18.514 19.000 -0.452 0.000 0.814 108 A HN 0.296 nan 8.150 nan 0.000 0.446 109 W N 0.081 121.422 121.300 0.069 0.000 2.335 109 W HA 0.352 5.015 4.660 0.005 0.000 0.306 109 W C 0.765 177.389 176.519 0.175 0.000 1.216 109 W CA -0.691 56.735 57.345 0.134 0.000 1.237 109 W CB 1.118 30.673 29.460 0.159 0.000 1.243 109 W HN 0.001 nan 8.180 nan 0.000 0.493 110 V N 3.950 124.046 119.914 0.303 0.000 2.407 110 V HA -0.316 3.808 4.120 0.006 0.000 0.248 110 V C 2.278 178.497 176.094 0.208 0.000 1.055 110 V CA 2.469 64.897 62.300 0.213 0.000 1.049 110 V CB -0.955 30.950 31.823 0.135 0.000 0.662 110 V HN 0.740 nan 8.190 nan 0.000 0.455 111 A N -0.960 122.015 122.820 0.258 0.000 1.933 111 A HA -0.285 4.038 4.320 0.006 0.000 0.218 111 A C 1.938 179.604 177.584 0.137 0.000 1.175 111 A CA 1.910 54.051 52.037 0.174 0.000 0.628 111 A CB -0.844 18.294 19.000 0.230 0.000 0.814 111 A HN 0.754 nan 8.150 nan 0.000 0.444 112 W N 0.755 122.127 121.300 0.119 0.000 2.355 112 W HA -0.185 4.479 4.660 0.006 0.000 0.309 112 W C 2.304 178.834 176.519 0.018 0.000 1.206 112 W CA 1.988 59.362 57.345 0.048 0.000 1.284 112 W CB -0.161 29.326 29.460 0.045 0.000 1.145 112 W HN 0.266 nan 8.180 nan 0.000 0.502 113 R N 0.042 120.619 120.500 0.128 0.000 2.083 113 R HA -0.192 4.152 4.340 0.006 0.000 0.237 113 R C 1.934 178.102 176.300 -0.220 0.000 1.137 113 R CA 1.945 58.010 56.100 -0.058 0.000 0.951 113 R CB -0.786 29.600 30.300 0.144 0.000 0.851 113 R HN 0.199 nan 8.270 nan 0.000 0.434 114 N N 0.231 118.841 118.700 -0.150 0.000 2.300 114 N HA -0.060 4.683 4.740 0.006 0.000 0.179 114 N C 1.173 176.515 175.510 -0.281 0.000 1.016 114 N CA 1.092 54.032 53.050 -0.183 0.000 0.876 114 N CB 0.107 38.517 38.487 -0.128 0.000 0.979 114 N HN 0.282 nan 8.380 nan 0.000 0.432 115 R N -1.207 119.083 120.500 -0.350 0.000 2.437 115 R HA 0.354 4.697 4.340 0.006 0.000 0.257 115 R C 0.677 176.754 176.300 -0.373 0.000 0.927 115 R CA 0.042 55.866 56.100 -0.459 0.000 1.078 115 R CB 0.444 30.279 30.300 -0.776 0.000 1.161 115 R HN 0.159 nan 8.270 nan 0.000 0.529 116 c N -0.491 117.796 118.600 -0.521 0.000 3.264 116 c HA 0.092 4.666 4.570 0.006 0.000 0.555 116 c C 0.943 174.571 174.090 -0.771 0.000 1.349 116 c CA -0.403 55.578 56.329 -0.580 0.000 2.522 116 c CB 0.067 42.120 42.510 -0.761 0.000 3.588 116 c HN 0.422 nan 8.230 nan 0.000 0.547 117 Q N 2.226 121.299 119.800 -1.212 0.000 2.286 117 Q HA 0.036 4.379 4.340 0.006 0.000 0.290 117 Q C -0.104 175.663 176.000 -0.389 0.000 1.049 117 Q CA 0.980 56.203 55.803 -0.965 0.000 0.923 117 Q CB -0.140 28.105 28.738 -0.822 0.000 1.183 117 Q HN 0.619 nan 8.270 nan 0.000 0.383 118 N N 1.994 120.574 118.700 -0.201 0.000 2.727 118 N HA -0.238 4.506 4.740 0.006 0.000 0.249 118 N C -1.266 174.190 175.510 -0.090 0.000 1.048 118 N CA 0.824 53.818 53.050 -0.094 0.000 0.714 118 N CB -0.394 38.048 38.487 -0.074 0.000 0.959 118 N HN 0.550 nan 8.380 nan 0.000 0.544 119 R N -0.142 120.306 120.500 -0.087 0.000 2.888 119 R HA 0.317 4.660 4.340 0.006 0.000 0.266 119 R C -0.885 175.421 176.300 0.011 0.000 1.020 119 R CA -0.888 55.184 56.100 -0.046 0.000 0.963 119 R CB 0.918 31.181 30.300 -0.062 0.000 1.197 119 R HN -0.003 nan 8.270 nan 0.000 0.481 120 D N 2.141 122.555 120.400 0.023 0.000 2.422 120 D HA 0.079 4.722 4.640 0.006 0.000 0.227 120 D C 0.847 177.192 176.300 0.074 0.000 1.190 120 D CA -0.119 53.902 54.000 0.036 0.000 0.905 120 D CB 0.956 41.763 40.800 0.010 0.000 1.034 120 D HN 0.378 nan 8.370 nan 0.000 0.507 121 V N 1.910 121.907 119.914 0.137 0.000 3.596 121 V HA 0.202 4.325 4.120 0.006 0.000 0.289 121 V C 1.910 178.130 176.094 0.210 0.000 1.336 121 V CA -0.049 62.424 62.300 0.289 0.000 1.137 121 V CB -0.385 31.679 31.823 0.401 0.000 0.966 121 V HN 0.265 nan 8.190 nan 0.000 0.428 122 R N 1.915 122.465 120.500 0.085 0.000 2.117 122 R HA -0.224 4.120 4.340 0.006 0.000 0.243 122 R C 2.463 178.766 176.300 0.005 0.000 1.143 122 R CA 2.275 58.408 56.100 0.055 0.000 0.968 122 R CB -0.484 29.832 30.300 0.027 0.000 0.863 122 R HN 0.875 nan 8.270 nan 0.000 0.444 123 Q N -0.157 119.576 119.800 -0.112 0.000 2.217 123 Q HA -0.247 4.096 4.340 0.006 0.000 0.209 123 Q C 1.219 177.098 176.000 -0.200 0.000 0.988 123 Q CA 1.816 57.493 55.803 -0.210 0.000 0.878 123 Q CB -0.583 27.939 28.738 -0.359 0.000 0.909 123 Q HN 0.451 nan 8.270 nan 0.000 0.424 124 Y N 1.126 121.471 120.300 0.075 0.000 2.421 124 Y HA -0.065 4.487 4.550 0.004 0.000 0.292 124 Y C 2.229 178.162 175.900 0.055 0.000 1.136 124 Y CA 1.150 59.301 58.100 0.084 0.000 1.255 124 Y CB 0.225 38.754 38.460 0.116 0.000 0.991 124 Y HN 0.258 nan 8.280 nan 0.000 0.552 125 V N -4.155 115.853 119.914 0.156 0.000 3.432 125 V HA 0.231 4.355 4.120 0.006 0.000 0.298 125 V C 0.251 176.379 176.094 0.057 0.000 1.464 125 V CA -0.425 61.935 62.300 0.100 0.000 1.046 125 V CB -0.067 31.818 31.823 0.104 0.000 0.887 125 V HN -0.076 nan 8.190 nan 0.000 0.441 126 Q N 2.014 121.838 119.800 0.039 0.000 2.289 126 Q HA 0.431 4.774 4.340 0.006 0.000 0.273 126 Q C 1.366 177.377 176.000 0.018 0.000 1.029 126 Q CA 1.237 57.053 55.803 0.022 0.000 0.896 126 Q CB 0.681 29.423 28.738 0.006 0.000 1.182 126 Q HN 0.988 nan 8.270 nan 0.000 0.385 127 G N 1.672 110.482 108.800 0.017 0.000 2.176 127 G HA2 -0.308 3.655 3.960 0.006 0.000 0.253 127 G HA3 -0.308 3.655 3.960 0.006 0.000 0.253 127 G C 0.736 175.645 174.900 0.015 0.000 0.979 127 G CA 0.144 45.252 45.100 0.014 0.000 0.641 127 G HN 0.652 nan 8.290 nan 0.000 0.530 128 c N 0.909 119.520 118.600 0.019 0.000 2.618 128 c HA 0.540 5.113 4.570 0.006 0.000 0.264 128 c C 2.304 176.403 174.090 0.015 0.000 1.334 128 c CA 0.577 56.916 56.329 0.016 0.000 1.731 128 c CB -0.913 41.606 42.510 0.016 0.000 1.852 128 c HN 2.102 nan 8.230 nan 0.000 0.566 129 G N 1.382 110.192 108.800 0.017 0.000 2.198 129 G HA2 -0.148 3.815 3.960 0.006 0.000 0.257 129 G HA3 -0.148 3.815 3.960 0.006 0.000 0.257 129 G C 0.002 174.913 174.900 0.018 0.000 1.042 129 G CA 0.596 45.706 45.100 0.016 0.000 0.791 129 G HN 0.933 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.006 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556