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 1bb5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcLKRVV 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 0.000 176.597 176.600 -0.005 0.000 0.988 1 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 1 K CB 0.000 32.396 32.500 -0.173 0.000 1.064 2 V N 2.600 122.504 119.914 -0.016 0.000 2.347 2 V HA 0.413 4.534 4.120 0.001 0.000 0.280 2 V C -0.593 175.539 176.094 0.064 0.000 1.021 2 V CA -0.563 61.788 62.300 0.085 0.000 0.847 2 V CB 0.282 32.150 31.823 0.074 0.000 0.990 2 V HN 0.576 nan 8.190 nan 0.000 0.444 3 F N 2.706 122.670 119.950 0.024 0.000 2.450 3 F HA 0.272 4.799 4.527 0.001 0.000 0.339 3 F C 0.952 176.714 175.800 -0.062 0.000 1.146 3 F CA 0.147 58.120 58.000 -0.046 0.000 1.267 3 F CB 0.586 39.515 39.000 -0.119 0.000 1.178 3 F HN 0.439 nan 8.300 nan 0.000 0.585 4 E N 3.082 123.338 120.200 0.094 0.000 2.313 4 E HA 0.128 4.479 4.350 0.001 0.000 0.272 4 E C 1.105 177.644 176.600 -0.102 0.000 1.038 4 E CA -0.366 56.047 56.400 0.021 0.000 0.863 4 E CB 1.056 30.761 29.700 0.009 0.000 1.060 4 E HN 0.699 nan 8.360 nan 0.000 0.402 5 R N 2.618 123.022 120.500 -0.160 0.000 2.154 5 R HA -0.235 4.106 4.340 0.001 0.000 0.236 5 R C 2.073 178.261 176.300 -0.186 0.000 1.121 5 R CA 2.801 58.722 56.100 -0.299 0.000 0.915 5 R CB -0.676 29.593 30.300 -0.051 0.000 0.856 5 R HN 0.691 nan 8.270 nan 0.000 0.431 6 c N 0.460 119.019 118.600 -0.069 0.000 2.419 6 c HA -0.061 4.510 4.570 0.001 0.000 0.281 6 c C 2.549 176.629 174.090 -0.018 0.000 1.336 6 c CA 0.844 57.153 56.329 -0.032 0.000 1.770 6 c CB -0.975 41.531 42.510 -0.007 0.000 1.929 6 c HN 0.661 nan 8.230 nan 0.000 0.509 7 E N 0.498 120.700 120.200 0.005 0.000 2.077 7 E HA -0.189 4.161 4.350 0.001 0.000 0.193 7 E C 2.183 178.848 176.600 0.109 0.000 0.989 7 E CA 0.904 57.351 56.400 0.078 0.000 0.800 7 E CB -0.216 29.555 29.700 0.118 0.000 0.746 7 E HN 0.619 nan 8.360 nan 0.000 0.452 8 L N 0.410 121.641 121.223 0.013 0.000 2.027 8 L HA -0.141 4.200 4.340 0.001 0.000 0.206 8 L C 2.576 179.339 176.870 -0.177 0.000 1.074 8 L CA 1.374 56.065 54.840 -0.249 0.000 0.745 8 L CB -0.565 41.192 42.059 -0.504 0.000 0.898 8 L HN 0.252 nan 8.230 nan 0.000 0.433 9 A N 0.077 122.828 122.820 -0.115 0.000 1.917 9 A HA -0.266 4.054 4.320 0.001 0.000 0.219 9 A C 2.261 179.831 177.584 -0.024 0.000 1.182 9 A CA 1.818 53.828 52.037 -0.044 0.000 0.633 9 A CB -0.546 18.448 19.000 -0.010 0.000 0.819 9 A HN 0.438 nan 8.150 nan 0.000 0.448 10 R N -1.263 119.229 120.500 -0.014 0.000 2.092 10 R HA -0.061 4.279 4.340 0.001 0.000 0.231 10 R C 2.242 178.540 176.300 -0.004 0.000 1.119 10 R CA 1.665 57.766 56.100 0.002 0.000 0.970 10 R CB -0.617 29.692 30.300 0.015 0.000 0.864 10 R HN 0.545 nan 8.270 nan 0.000 0.440 11 T N 1.654 116.202 114.554 -0.010 0.000 2.777 11 T HA -0.046 4.304 4.350 0.001 0.000 0.266 11 T C 1.898 176.561 174.700 -0.063 0.000 1.040 11 T CA 0.921 63.012 62.100 -0.015 0.000 1.141 11 T CB -0.083 68.785 68.868 0.000 0.000 0.868 11 T HN 0.116 nan 8.240 nan 0.000 0.444 12 L N 0.677 121.842 121.223 -0.097 0.000 2.056 12 L HA -0.066 4.275 4.340 0.001 0.000 0.207 12 L C 2.702 179.520 176.870 -0.086 0.000 1.078 12 L CA 1.343 56.114 54.840 -0.116 0.000 0.749 12 L CB -0.494 41.500 42.059 -0.110 0.000 0.901 12 L HN 0.220 nan 8.230 nan 0.000 0.433 13 K N 0.718 121.095 120.400 -0.037 0.000 2.057 13 K HA -0.235 4.085 4.320 0.001 0.000 0.207 13 K C 2.341 178.931 176.600 -0.017 0.000 1.049 13 K CA 1.394 57.675 56.287 -0.009 0.000 0.931 13 K CB -0.067 32.439 32.500 0.010 0.000 0.714 13 K HN 0.121 nan 8.250 nan 0.000 0.440 14 R N 0.609 121.097 120.500 -0.020 0.000 2.148 14 R HA -0.060 4.281 4.340 0.001 0.000 0.227 14 R C 1.273 177.554 176.300 -0.031 0.000 1.103 14 R CA 1.013 57.103 56.100 -0.016 0.000 0.983 14 R CB -0.049 30.247 30.300 -0.006 0.000 0.874 14 R HN 0.248 nan 8.270 nan 0.000 0.451 15 L N 0.535 121.722 121.223 -0.059 0.000 2.685 15 L HA 0.277 4.618 4.340 0.001 0.000 0.233 15 L C 0.624 177.423 176.870 -0.118 0.000 1.173 15 L CA 0.308 55.095 54.840 -0.088 0.000 0.961 15 L CB 0.629 42.620 42.059 -0.114 0.000 1.217 15 L HN 0.532 nan 8.230 nan 0.000 0.478 16 G N 0.102 108.859 108.800 -0.072 0.000 2.198 16 G HA2 -0.356 3.605 3.960 0.001 0.000 0.257 16 G HA3 -0.356 3.605 3.960 0.001 0.000 0.257 16 G C 0.622 175.489 174.900 -0.055 0.000 1.042 16 G CA 0.605 45.684 45.100 -0.036 0.000 0.791 16 G HN 0.290 nan 8.290 nan 0.000 0.502 17 M N 0.028 119.559 119.600 -0.116 0.000 2.287 17 M HA 0.206 4.686 4.480 0.001 0.000 0.266 17 M C 1.152 177.542 176.300 0.151 0.000 1.079 17 M CA 0.611 55.803 55.300 -0.181 0.000 1.146 17 M CB 0.080 32.470 32.600 -0.351 0.000 1.374 17 M HN 0.144 nan 8.290 nan 0.000 0.435 18 D N 0.755 121.235 120.400 0.133 0.000 2.376 18 D HA 0.198 4.838 4.640 0.001 0.000 0.278 18 D C 1.012 177.411 176.300 0.165 0.000 1.384 18 D CA 1.503 55.601 54.000 0.163 0.000 1.033 18 D CB -0.524 40.333 40.800 0.093 0.000 1.102 18 D HN 0.611 nan 8.370 nan 0.000 0.530 19 G N 3.458 112.382 108.800 0.206 0.000 2.157 19 G HA2 -0.329 3.631 3.960 0.001 0.000 0.239 19 G HA3 -0.329 3.631 3.960 0.001 0.000 0.239 19 G C 0.276 175.271 174.900 0.159 0.000 0.982 19 G CA -0.013 45.167 45.100 0.133 0.000 0.650 19 G HN 0.569 nan 8.290 nan 0.000 0.527 20 Y N 1.652 122.059 120.300 0.179 0.000 2.729 20 Y HA 0.342 4.892 4.550 0.001 0.000 0.331 20 Y C 1.421 177.405 175.900 0.141 0.000 1.208 20 Y CA 0.665 58.847 58.100 0.137 0.000 1.521 20 Y CB 0.400 38.921 38.460 0.101 0.000 1.233 20 Y HN 0.322 nan 8.280 nan 0.000 0.539 21 R N 3.798 124.025 120.500 -0.455 0.000 3.758 21 R HA -0.202 4.138 4.340 0.001 0.000 0.299 21 R C 1.009 177.243 176.300 -0.110 0.000 1.182 21 R CA 0.993 56.920 56.100 -0.289 0.000 0.809 21 R CB -2.058 28.122 30.300 -0.201 0.000 1.249 21 R HN 1.422 nan 8.270 nan 0.000 0.497 22 G N -1.406 107.349 108.800 -0.075 0.000 2.179 22 G HA2 -0.328 3.633 3.960 0.001 0.000 0.260 22 G HA3 -0.328 3.633 3.960 0.001 0.000 0.260 22 G C 0.308 175.168 174.900 -0.067 0.000 0.977 22 G CA 0.227 45.295 45.100 -0.054 0.000 0.641 22 G HN 0.397 nan 8.290 nan 0.000 0.533 23 I N 2.438 122.970 120.570 -0.064 0.000 2.331 23 I HA 0.385 4.555 4.170 0.001 0.000 0.292 23 I C 1.253 177.256 176.117 -0.190 0.000 0.998 23 I CA -0.194 60.944 61.300 -0.270 0.000 1.267 23 I CB 1.508 39.105 38.000 -0.672 0.000 1.386 23 I HN 0.341 nan 8.210 nan 0.000 0.476 24 S N 5.694 121.266 115.700 -0.213 0.000 2.593 24 S HA 0.098 4.568 4.470 0.001 0.000 0.269 24 S C 0.879 175.463 174.600 -0.026 0.000 1.334 24 S CA -0.655 57.505 58.200 -0.066 0.000 1.015 24 S CB 1.296 64.478 63.200 -0.031 0.000 0.912 24 S HN 0.605 nan 8.310 nan 0.000 0.541 25 L N 2.222 123.531 121.223 0.144 0.000 2.083 25 L HA 0.057 4.398 4.340 0.001 0.000 0.209 25 L C 2.593 179.561 176.870 0.164 0.000 1.083 25 L CA 2.376 57.355 54.840 0.233 0.000 0.752 25 L CB -1.594 40.559 42.059 0.156 0.000 0.899 25 L HN 0.954 nan 8.230 nan 0.000 0.433 26 A N -0.618 122.268 122.820 0.110 0.000 1.933 26 A HA -0.224 4.097 4.320 0.001 0.000 0.218 26 A C 2.174 179.808 177.584 0.083 0.000 1.175 26 A CA 1.860 53.980 52.037 0.139 0.000 0.628 26 A CB -0.762 18.326 19.000 0.148 0.000 0.814 26 A HN 0.625 nan 8.150 nan 0.000 0.444 27 N N -1.085 117.609 118.700 -0.011 0.000 2.142 27 N HA -0.164 4.576 4.740 0.001 0.000 0.186 27 N C 1.677 177.126 175.510 -0.101 0.000 1.023 27 N CA 1.406 54.430 53.050 -0.043 0.000 0.852 27 N CB -0.346 38.014 38.487 -0.211 0.000 0.998 27 N HN 0.781 nan 8.380 nan 0.000 0.424 28 W N 0.985 122.241 121.300 -0.073 0.000 2.388 28 W HA -0.005 4.655 4.660 0.000 0.000 0.294 28 W C 2.403 178.887 176.519 -0.058 0.000 1.212 28 W CA -0.021 57.224 57.345 -0.166 0.000 1.271 28 W CB -0.100 29.244 29.460 -0.193 0.000 1.126 28 W HN 0.008 nan 8.180 nan 0.000 0.535 29 M N -0.661 119.065 119.600 0.209 0.000 2.117 29 M HA -0.200 4.280 4.480 0.001 0.000 0.262 29 M C 2.221 178.546 176.300 0.040 0.000 1.065 29 M CA 1.249 56.655 55.300 0.176 0.000 1.114 29 M CB -1.900 30.820 32.600 0.198 0.000 1.361 29 M HN 0.194 nan 8.290 nan 0.000 0.408 30 c N 0.560 119.002 118.600 -0.263 0.000 2.429 30 c HA -0.146 4.424 4.570 0.001 0.000 0.277 30 c C 2.889 176.972 174.090 -0.011 0.000 1.262 30 c CA 0.882 56.830 56.329 -0.634 0.000 1.733 30 c CB -1.261 40.904 42.510 -0.575 0.000 2.010 30 c HN 0.587 nan 8.230 nan 0.000 0.483 31 L N 1.455 122.776 121.223 0.164 0.000 1.989 31 L HA -0.057 4.283 4.340 0.001 0.000 0.211 31 L C 2.698 179.680 176.870 0.186 0.000 1.071 31 L CA 2.277 57.260 54.840 0.238 0.000 0.749 31 L CB -0.613 41.478 42.059 0.053 0.000 0.890 31 L HN 0.369 nan 8.230 nan 0.000 0.431 32 A N -0.301 122.636 122.820 0.194 0.000 1.933 32 A HA -0.213 4.108 4.320 0.001 0.000 0.218 32 A C 2.399 179.980 177.584 -0.005 0.000 1.175 32 A CA 1.722 53.879 52.037 0.199 0.000 0.628 32 A CB -0.624 18.558 19.000 0.302 0.000 0.814 32 A HN 0.435 nan 8.150 nan 0.000 0.444 33 K N -0.637 119.667 120.400 -0.159 0.000 2.009 33 K HA -0.194 4.126 4.320 0.001 0.000 0.210 33 K C 1.713 177.969 176.600 -0.572 0.000 1.049 33 K CA 1.879 57.708 56.287 -0.764 0.000 0.929 33 K CB -0.446 31.680 32.500 -0.623 0.000 0.714 33 K HN 0.693 nan 8.250 nan 0.000 0.440 34 W N 1.340 122.573 121.300 -0.111 0.000 2.770 34 W HA 0.027 4.687 4.660 0.000 0.000 0.256 34 W C 2.165 178.693 176.519 0.015 0.000 1.291 34 W CA -0.156 57.166 57.345 -0.039 0.000 1.396 34 W CB 0.281 29.732 29.460 -0.016 0.000 1.114 34 W HN 0.149 nan 8.180 nan 0.000 0.637 35 E N -0.397 119.933 120.200 0.217 0.000 2.086 35 E HA -0.078 4.272 4.350 0.001 0.000 0.190 35 E C 1.943 178.619 176.600 0.125 0.000 0.975 35 E CA 1.690 58.221 56.400 0.220 0.000 0.813 35 E CB -0.259 29.612 29.700 0.284 0.000 0.768 35 E HN 0.291 nan 8.360 nan 0.000 0.457 36 S N -2.224 113.499 115.700 0.038 0.000 2.817 36 S HA 0.308 4.779 4.470 0.001 0.000 0.262 36 S C 1.266 175.818 174.600 -0.080 0.000 1.051 36 S CA 0.510 58.710 58.200 0.000 0.000 1.185 36 S CB 1.048 64.258 63.200 0.016 0.000 1.152 36 S HN 0.230 nan 8.310 nan 0.000 0.653 37 G N 1.301 109.960 108.800 -0.234 0.000 2.176 37 G HA2 -0.290 3.670 3.960 0.001 0.000 0.252 37 G HA3 -0.290 3.670 3.960 0.001 0.000 0.252 37 G C 0.262 175.007 174.900 -0.259 0.000 1.024 37 G CA 0.070 44.943 45.100 -0.379 0.000 0.755 37 G HN 0.913 nan 8.290 nan 0.000 0.507 38 Y N -2.917 117.364 120.300 -0.032 0.000 4.490 38 Y HA -0.194 4.356 4.550 0.000 0.000 0.233 38 Y C 0.864 176.797 175.900 0.054 0.000 1.101 38 Y CA 0.431 58.526 58.100 -0.008 0.000 2.010 38 Y CB -2.215 36.273 38.460 0.047 0.000 1.622 38 Y HN 0.670 nan 8.280 nan 0.000 0.675 39 N N 0.955 119.727 118.700 0.121 0.000 2.457 39 N HA 0.250 4.990 4.740 0.001 0.000 0.250 39 N C 1.040 176.590 175.510 0.066 0.000 0.982 39 N CA 0.469 53.578 53.050 0.098 0.000 0.941 39 N CB 1.093 39.611 38.487 0.051 0.000 1.120 39 N HN 0.263 nan 8.380 nan 0.000 0.505 40 T N 1.020 115.631 114.554 0.094 0.000 3.007 40 T HA -0.006 4.344 4.350 0.001 0.000 0.270 40 T C 1.290 176.026 174.700 0.061 0.000 1.107 40 T CA 0.980 63.115 62.100 0.059 0.000 1.118 40 T CB 0.016 68.946 68.868 0.104 0.000 0.889 40 T HN 0.446 nan 8.240 nan 0.000 0.506 41 R N 0.724 121.260 120.500 0.060 0.000 2.359 41 R HA 0.526 4.866 4.340 0.001 0.000 0.231 41 R C 0.720 177.056 176.300 0.061 0.000 0.913 41 R CA -0.061 56.077 56.100 0.064 0.000 1.075 41 R CB 0.210 30.539 30.300 0.048 0.000 1.087 41 R HN 0.446 nan 8.270 nan 0.000 0.515 42 A N 1.394 124.245 122.820 0.052 0.000 2.488 42 A HA 0.221 4.541 4.320 0.001 0.000 0.249 42 A C 0.295 177.892 177.584 0.023 0.000 1.083 42 A CA 0.325 52.385 52.037 0.037 0.000 0.768 42 A CB 0.189 19.210 19.000 0.035 0.000 1.017 42 A HN 0.255 nan 8.150 nan 0.000 0.496 43 T N -0.095 114.448 114.554 -0.018 0.000 2.912 43 T HA 0.596 4.946 4.350 0.001 0.000 0.299 43 T C -0.979 173.673 174.700 -0.080 0.000 1.052 43 T CA -0.868 61.157 62.100 -0.124 0.000 0.996 43 T CB 1.487 70.244 68.868 -0.185 0.000 1.070 43 T HN 0.637 nan 8.240 nan 0.000 0.465 44 N N 1.457 120.094 118.700 -0.105 0.000 2.504 44 N HA 0.355 5.096 4.740 0.001 0.000 0.280 44 N C -1.827 173.684 175.510 0.001 0.000 1.052 44 N CA -0.705 52.334 53.050 -0.019 0.000 0.887 44 N CB 1.138 39.629 38.487 0.006 0.000 1.323 44 N HN 0.745 nan 8.380 nan 0.000 0.509 45 Y N 3.417 123.674 120.300 -0.071 0.000 2.359 45 Y HA 0.415 4.965 4.550 0.001 0.000 0.334 45 Y C -0.536 175.355 175.900 -0.016 0.000 1.058 45 Y CA -0.537 57.533 58.100 -0.049 0.000 1.244 45 Y CB 0.575 39.016 38.460 -0.032 0.000 1.187 45 Y HN 0.468 nan 8.280 nan 0.000 0.510 46 N N 6.173 124.491 118.700 -0.638 0.000 2.609 46 N HA 0.244 4.984 4.740 0.001 0.000 0.234 46 N C 0.556 175.560 175.510 -0.843 0.000 1.001 46 N CA 0.330 53.062 53.050 -0.530 0.000 0.926 46 N CB 1.687 40.031 38.487 -0.239 0.000 1.130 46 N HN 0.889 nan 8.380 nan 0.000 0.510 47 A N 2.410 124.758 122.820 -0.787 0.000 1.986 47 A HA -0.147 4.173 4.320 0.001 0.000 0.220 47 A C 2.074 179.522 177.584 -0.227 0.000 1.171 47 A CA 2.089 53.834 52.037 -0.486 0.000 0.640 47 A CB -0.772 18.150 19.000 -0.131 0.000 0.811 47 A HN 0.632 nan 8.150 nan 0.000 0.451 48 G N 0.813 109.502 108.800 -0.185 0.000 2.628 48 G HA2 -0.313 3.647 3.960 0.001 0.000 0.217 48 G HA3 -0.313 3.647 3.960 0.001 0.000 0.217 48 G C 0.995 175.851 174.900 -0.073 0.000 1.240 48 G CA 1.444 46.487 45.100 -0.095 0.000 0.792 48 G HN 0.720 nan 8.290 nan 0.000 0.593 49 D N -1.116 119.232 120.400 -0.086 0.000 2.395 49 D HA 0.093 4.733 4.640 0.001 0.000 0.213 49 D C 1.105 177.383 176.300 -0.036 0.000 1.110 49 D CA -0.366 53.604 54.000 -0.051 0.000 0.835 49 D CB -0.201 40.574 40.800 -0.041 0.000 0.965 49 D HN 0.471 nan 8.370 nan 0.000 0.505 50 R N -0.455 120.006 120.500 -0.066 0.000 3.951 50 R HA -0.161 4.180 4.340 0.001 0.000 0.352 50 R C -0.007 176.379 176.300 0.143 0.000 1.178 50 R CA 0.975 57.125 56.100 0.084 0.000 0.949 50 R CB -3.053 27.341 30.300 0.157 0.000 1.452 50 R HN 0.483 nan 8.270 nan 0.000 0.540 51 S N -0.405 115.302 115.700 0.013 0.000 2.672 51 S HA 0.653 5.123 4.470 0.001 0.000 0.276 51 S C 0.194 174.852 174.600 0.096 0.000 1.207 51 S CA -0.401 57.845 58.200 0.076 0.000 1.002 51 S CB 2.524 65.744 63.200 0.032 0.000 0.998 51 S HN 0.136 nan 8.310 nan 0.000 0.542 52 T N 1.616 116.262 114.554 0.153 0.000 2.893 52 T HA 0.458 4.809 4.350 0.001 0.000 0.293 52 T C -1.626 173.041 174.700 -0.055 0.000 1.027 52 T CA -0.733 61.372 62.100 0.009 0.000 0.988 52 T CB 1.357 70.144 68.868 -0.135 0.000 1.043 52 T HN 0.650 nan 8.240 nan 0.000 0.461 53 D N 1.893 122.209 120.400 -0.140 0.000 2.232 53 D HA 0.344 4.984 4.640 0.001 0.000 0.242 53 D C -0.855 175.350 176.300 -0.159 0.000 1.093 53 D CA -0.022 53.976 54.000 -0.003 0.000 0.845 53 D CB 1.141 41.979 40.800 0.064 0.000 1.124 53 D HN 0.415 nan 8.370 nan 0.000 0.467 54 Y N 0.443 120.834 120.300 0.151 0.000 2.409 54 Y HA 0.486 5.036 4.550 0.000 0.000 0.339 54 Y C 1.263 177.236 175.900 0.123 0.000 1.033 54 Y CA -0.268 57.908 58.100 0.127 0.000 1.094 54 Y CB 2.006 40.537 38.460 0.117 0.000 1.210 54 Y HN 0.644 nan 8.280 nan 0.000 0.456 55 G N 1.906 110.844 108.800 0.231 0.000 2.750 55 G HA2 -0.313 3.647 3.960 0.001 0.000 0.228 55 G HA3 -0.313 3.647 3.960 0.001 0.000 0.228 55 G C 0.653 175.568 174.900 0.026 0.000 1.367 55 G CA -0.015 45.155 45.100 0.116 0.000 0.871 55 G HN 0.891 nan 8.290 nan 0.000 0.560 56 I N -0.847 119.631 120.570 -0.153 0.000 2.423 56 I HA -0.009 4.161 4.170 0.001 0.000 0.254 56 I C 1.868 177.806 176.117 -0.299 0.000 1.151 56 I CA 1.804 62.913 61.300 -0.318 0.000 1.421 56 I CB -0.150 37.484 38.000 -0.610 0.000 1.079 56 I HN 0.381 nan 8.210 nan 0.000 0.431 57 F N 0.328 120.348 119.950 0.117 0.000 2.678 57 F HA 0.249 4.777 4.527 0.001 0.000 0.305 57 F C 0.753 176.772 175.800 0.364 0.000 1.090 57 F CA -0.596 57.510 58.000 0.175 0.000 1.272 57 F CB -0.330 38.753 39.000 0.138 0.000 1.060 57 F HN -0.040 nan 8.300 nan 0.000 0.576 58 Q N 1.132 121.159 119.800 0.379 0.000 2.443 58 Q HA -0.207 4.133 4.340 0.001 0.000 0.337 58 Q C -0.246 175.963 176.000 0.348 0.000 1.401 58 Q CA 0.588 56.584 55.803 0.322 0.000 0.943 58 Q CB -1.864 27.049 28.738 0.293 0.000 1.177 58 Q HN 0.477 nan 8.270 nan 0.000 0.394 59 I N 1.061 121.850 120.570 0.365 0.000 2.416 59 I HA 0.080 4.250 4.170 0.001 0.000 0.288 59 I C 1.313 177.649 176.117 0.366 0.000 1.051 59 I CA -0.074 61.408 61.300 0.303 0.000 1.375 59 I CB 0.610 38.775 38.000 0.275 0.000 1.407 59 I HN 0.155 nan 8.210 nan 0.000 0.516 60 N N 3.958 122.887 118.700 0.382 0.000 2.513 60 N HA -0.023 4.718 4.740 0.001 0.000 0.268 60 N C 1.032 176.761 175.510 0.364 0.000 1.180 60 N CA -0.031 53.241 53.050 0.369 0.000 0.948 60 N CB 1.124 39.810 38.487 0.331 0.000 1.083 60 N HN 0.721 nan 8.380 nan 0.000 0.455 61 S N 3.379 119.265 115.700 0.310 0.000 2.555 61 S HA -0.046 4.424 4.470 0.001 0.000 0.230 61 S C 1.637 176.264 174.600 0.045 0.000 0.978 61 S CA 0.243 58.574 58.200 0.218 0.000 0.934 61 S CB 0.077 63.467 63.200 0.318 0.000 0.766 61 S HN 0.662 nan 8.310 nan 0.000 0.533 62 R N -0.358 120.115 120.500 -0.044 0.000 2.100 62 R HA 0.081 4.421 4.340 0.001 0.000 0.220 62 R C 1.035 176.991 176.300 -0.574 0.000 1.091 62 R CA 1.066 56.971 56.100 -0.324 0.000 0.986 62 R CB -0.056 29.961 30.300 -0.471 0.000 0.888 62 R HN 0.568 nan 8.270 nan 0.000 0.444 63 Y N -2.643 117.463 120.300 -0.324 0.000 2.535 63 Y HA 0.120 4.671 4.550 0.000 0.000 0.264 63 Y C 1.151 176.508 175.900 -0.906 0.000 1.087 63 Y CA -0.068 57.587 58.100 -0.741 0.000 1.285 63 Y CB 0.235 37.995 38.460 -1.167 0.000 1.200 63 Y HN 0.050 nan 8.280 nan 0.000 0.514 64 W N -1.049 120.323 121.300 0.121 0.000 3.033 64 W HA 0.265 4.925 4.660 0.000 0.000 0.250 64 W C 0.516 177.054 176.519 0.032 0.000 1.105 64 W CA -0.031 57.349 57.345 0.058 0.000 1.655 64 W CB -0.110 29.381 29.460 0.051 0.000 1.001 64 W HN -0.087 nan 8.180 nan 0.000 0.653 65 c N 0.147 118.887 118.600 0.234 0.000 2.719 65 c HA 0.719 5.290 4.570 0.001 0.000 0.327 65 c C -0.426 173.689 174.090 0.042 0.000 1.238 65 c CA -1.202 55.196 56.329 0.116 0.000 1.727 65 c CB 0.923 43.480 42.510 0.077 0.000 2.256 65 c HN 0.231 nan 8.230 nan 0.000 0.489 66 N N 0.857 119.558 118.700 0.001 0.000 2.424 66 N HA 0.436 5.176 4.740 0.001 0.000 0.271 66 N C 0.000 175.472 175.510 -0.063 0.000 0.985 66 N CA -0.105 52.935 53.050 -0.016 0.000 0.921 66 N CB 1.048 39.535 38.487 -0.000 0.000 1.149 66 N HN 0.863 nan 8.380 nan 0.000 0.492 67 D N 2.312 122.688 120.400 -0.040 0.000 2.469 67 D HA 0.174 4.814 4.640 0.001 0.000 0.215 67 D C 1.002 177.308 176.300 0.010 0.000 1.154 67 D CA 0.119 54.091 54.000 -0.047 0.000 0.832 67 D CB -0.459 40.344 40.800 0.005 0.000 1.008 67 D HN 0.702 nan 8.370 nan 0.000 0.506 68 G N 1.376 110.181 108.800 0.007 0.000 2.180 68 G HA2 -0.376 3.584 3.960 0.001 0.000 0.263 68 G HA3 -0.376 3.584 3.960 0.001 0.000 0.263 68 G C 0.702 175.615 174.900 0.022 0.000 0.989 68 G CA 0.911 46.017 45.100 0.010 0.000 0.692 68 G HN 0.528 nan 8.290 nan 0.000 0.526 69 K N -0.687 119.739 120.400 0.044 0.000 2.520 69 K HA 0.213 4.533 4.320 0.001 0.000 0.206 69 K C -0.046 176.593 176.600 0.066 0.000 1.122 69 K CA 0.075 56.393 56.287 0.052 0.000 1.045 69 K CB 1.091 33.629 32.500 0.063 0.000 0.932 69 K HN 0.213 nan 8.250 nan 0.000 0.571 70 T N 3.505 118.090 114.554 0.052 0.000 2.770 70 T HA 0.329 4.679 4.350 0.001 0.000 0.283 70 T C -2.654 172.040 174.700 -0.010 0.000 0.988 70 T CA -1.733 60.390 62.100 0.038 0.000 0.957 70 T CB 1.588 70.480 68.868 0.040 0.000 0.930 70 T HN -0.115 nan 8.240 nan 0.000 0.443 71 P HA 0.333 nan 4.420 nan 0.000 0.271 71 P C 0.994 178.244 177.300 -0.083 0.000 1.216 71 P CA 0.248 63.326 63.100 -0.037 0.000 0.776 71 P CB 0.337 32.024 31.700 -0.022 0.000 0.881 72 G N 1.435 110.183 108.800 -0.086 0.000 2.225 72 G HA2 -0.141 3.819 3.960 0.001 0.000 0.267 72 G HA3 -0.141 3.819 3.960 0.001 0.000 0.267 72 G C 0.470 175.254 174.900 -0.193 0.000 1.024 72 G CA 0.021 45.046 45.100 -0.125 0.000 0.784 72 G HN 0.865 nan 8.290 nan 0.000 0.507 73 A N -1.106 121.621 122.820 -0.156 0.000 2.445 73 A HA 0.643 4.963 4.320 0.001 0.000 0.242 73 A C 1.401 178.887 177.584 -0.164 0.000 1.075 73 A CA 0.684 52.613 52.037 -0.181 0.000 0.777 73 A CB 0.853 19.795 19.000 -0.097 0.000 1.013 73 A HN 1.051 nan 8.150 nan 0.000 0.493 74 V N 1.226 121.019 119.914 -0.201 0.000 3.455 74 V HA 0.059 4.179 4.120 0.001 0.000 0.250 74 V C 0.950 177.003 176.094 -0.069 0.000 1.230 74 V CA 0.717 62.933 62.300 -0.139 0.000 1.105 74 V CB -1.243 30.472 31.823 -0.180 0.000 0.850 74 V HN 1.042 nan 8.190 nan 0.000 0.461 75 N N 0.834 119.494 118.700 -0.067 0.000 2.714 75 N HA -0.260 4.481 4.740 0.001 0.000 0.253 75 N C 0.859 176.384 175.510 0.026 0.000 1.024 75 N CA 0.793 53.857 53.050 0.025 0.000 0.726 75 N CB -0.891 37.645 38.487 0.082 0.000 0.908 75 N HN 0.570 nan 8.380 nan 0.000 0.542 76 A N -0.833 121.949 122.820 -0.063 0.000 2.019 76 A HA -0.126 4.195 4.320 0.001 0.000 0.219 76 A C 2.359 179.844 177.584 -0.165 0.000 1.164 76 A CA 1.487 53.458 52.037 -0.110 0.000 0.644 76 A CB -0.444 18.506 19.000 -0.084 0.000 0.805 76 A HN 0.680 nan 8.150 nan 0.000 0.449 77 c N -1.620 117.010 118.600 0.051 0.000 2.562 77 c HA 0.194 4.764 4.570 0.001 0.000 0.266 77 c C 0.675 174.773 174.090 0.014 0.000 1.382 77 c CA 0.165 56.516 56.329 0.036 0.000 1.742 77 c CB -1.943 40.658 42.510 0.153 0.000 1.812 77 c HN 0.798 nan 8.230 nan 0.000 0.559 78 H N -1.280 117.842 119.070 0.087 0.000 2.677 78 H HA -0.179 4.378 4.556 0.000 0.000 0.321 78 H C -0.508 174.844 175.328 0.040 0.000 1.171 78 H CA 0.205 56.283 56.048 0.049 0.000 1.139 78 H CB -1.135 28.652 29.762 0.042 0.000 1.515 78 H HN 0.369 nan 8.280 nan 0.000 0.423 79 L N 0.577 121.883 121.223 0.138 0.000 2.505 79 L HA 0.417 4.757 4.340 0.001 0.000 0.259 79 L C -0.213 176.679 176.870 0.038 0.000 0.952 79 L CA -0.347 54.541 54.840 0.080 0.000 0.840 79 L CB 2.083 44.185 42.059 0.073 0.000 1.358 79 L HN 0.197 nan 8.230 nan 0.000 0.409 80 S N 2.690 118.395 115.700 0.008 0.000 2.549 80 S HA 0.087 4.558 4.470 0.001 0.000 0.283 80 S C 1.243 175.790 174.600 -0.088 0.000 1.320 80 S CA -0.032 58.145 58.200 -0.037 0.000 1.058 80 S CB 0.687 63.867 63.200 -0.034 0.000 0.882 80 S HN 0.856 nan 8.310 nan 0.000 0.498 81 c N 3.722 122.202 118.600 -0.200 0.000 2.422 81 c HA -0.015 4.556 4.570 0.001 0.000 0.286 81 c C 2.854 176.746 174.090 -0.329 0.000 1.412 81 c CA 0.820 56.906 56.329 -0.405 0.000 1.786 81 c CB -1.958 39.939 42.510 -1.022 0.000 1.835 81 c HN 0.964 nan 8.230 nan 0.000 0.533 82 S N 1.169 116.755 115.700 -0.190 0.000 2.399 82 S HA -0.088 4.383 4.470 0.001 0.000 0.231 82 S C 2.100 176.684 174.600 -0.027 0.000 1.022 82 S CA 1.207 59.358 58.200 -0.081 0.000 0.983 82 S CB -0.277 62.897 63.200 -0.045 0.000 0.803 82 S HN 0.764 nan 8.310 nan 0.000 0.480 83 A N 0.407 123.213 122.820 -0.024 0.000 2.172 83 A HA 0.119 4.439 4.320 0.001 0.000 0.216 83 A C 1.445 179.046 177.584 0.029 0.000 1.154 83 A CA 0.771 52.813 52.037 0.008 0.000 0.701 83 A CB -0.223 18.784 19.000 0.012 0.000 0.789 83 A HN 0.367 nan 8.150 nan 0.000 0.465 84 L N -0.988 120.254 121.223 0.031 0.000 2.628 84 L HA 0.315 4.656 4.340 0.001 0.000 0.229 84 L C 0.910 177.842 176.870 0.103 0.000 1.137 84 L CA 0.845 55.734 54.840 0.082 0.000 0.909 84 L CB -0.053 42.081 42.059 0.126 0.000 1.137 84 L HN 0.341 nan 8.230 nan 0.000 0.470 85 L N -1.158 120.113 121.223 0.081 0.000 3.168 85 L HA 0.272 4.612 4.340 0.001 0.000 0.277 85 L C 0.165 177.072 176.870 0.062 0.000 1.245 85 L CA -0.087 54.810 54.840 0.095 0.000 1.035 85 L CB 0.310 42.441 42.059 0.120 0.000 1.399 85 L HN 0.217 nan 8.230 nan 0.000 0.580 86 Q N -0.462 119.369 119.800 0.052 0.000 2.205 86 Q HA 0.150 4.490 4.340 0.001 0.000 0.249 86 Q C 0.018 176.050 176.000 0.053 0.000 0.948 86 Q CA -0.716 55.112 55.803 0.042 0.000 0.895 86 Q CB 1.758 30.518 28.738 0.036 0.000 1.249 86 Q HN -0.019 nan 8.270 nan 0.000 0.458 87 D N 0.367 120.788 120.400 0.035 0.000 2.144 87 D HA -0.116 4.525 4.640 0.001 0.000 0.200 87 D C 0.180 176.531 176.300 0.084 0.000 0.978 87 D CA 1.063 55.078 54.000 0.025 0.000 0.833 87 D CB 0.066 40.843 40.800 -0.038 0.000 0.961 87 D HN 0.354 nan 8.370 nan 0.000 0.470 88 N N 1.206 119.945 118.700 0.065 0.000 2.411 88 N HA 0.012 4.752 4.740 0.001 0.000 0.259 88 N C 0.731 176.292 175.510 0.086 0.000 1.103 88 N CA -0.086 53.014 53.050 0.082 0.000 0.954 88 N CB 0.605 39.119 38.487 0.044 0.000 1.085 88 N HN 0.162 nan 8.380 nan 0.000 0.485 89 I N 1.334 121.968 120.570 0.106 0.000 3.810 89 I HA 0.220 4.390 4.170 0.001 0.000 0.322 89 I C 1.432 177.576 176.117 0.045 0.000 1.288 89 I CA -0.302 61.029 61.300 0.053 0.000 1.143 89 I CB 0.041 38.022 38.000 -0.032 0.000 1.012 89 I HN 0.311 nan 8.210 nan 0.000 0.423 90 A N 1.992 124.831 122.820 0.033 0.000 1.908 90 A HA -0.226 4.094 4.320 0.001 0.000 0.218 90 A C 1.723 179.309 177.584 0.004 0.000 1.181 90 A CA 2.391 54.432 52.037 0.007 0.000 0.627 90 A CB -0.690 18.313 19.000 0.004 0.000 0.818 90 A HN 0.526 nan 8.150 nan 0.000 0.445 91 D N 0.027 120.440 120.400 0.022 0.000 2.117 91 D HA 0.030 4.671 4.640 0.001 0.000 0.198 91 D C 2.199 178.524 176.300 0.041 0.000 0.982 91 D CA 1.509 55.524 54.000 0.025 0.000 0.828 91 D CB -0.294 40.525 40.800 0.032 0.000 0.967 91 D HN 0.444 nan 8.370 nan 0.000 0.464 92 A N 0.400 123.271 122.820 0.084 0.000 1.902 92 A HA -0.141 4.180 4.320 0.001 0.000 0.217 92 A C 2.364 180.048 177.584 0.167 0.000 1.181 92 A CA 1.116 53.261 52.037 0.180 0.000 0.623 92 A CB -0.812 18.316 19.000 0.215 0.000 0.818 92 A HN 0.153 nan 8.150 nan 0.000 0.443 93 V N -0.251 119.720 119.914 0.094 0.000 2.427 93 V HA -0.222 3.898 4.120 0.001 0.000 0.248 93 V C 3.017 178.944 176.094 -0.278 0.000 1.051 93 V CA 1.838 64.040 62.300 -0.163 0.000 1.048 93 V CB -1.087 30.637 31.823 -0.166 0.000 0.666 93 V HN 0.615 nan 8.190 nan 0.000 0.456 94 A N -1.315 121.411 122.820 -0.158 0.000 1.930 94 A HA -0.266 4.055 4.320 0.001 0.000 0.217 94 A C 2.385 179.882 177.584 -0.144 0.000 1.175 94 A CA 1.945 53.889 52.037 -0.156 0.000 0.627 94 A CB -1.018 17.937 19.000 -0.076 0.000 0.815 94 A HN 0.608 nan 8.150 nan 0.000 0.443 95 c N -0.814 117.729 118.600 -0.095 0.000 2.475 95 c HA 0.095 4.666 4.570 0.001 0.000 0.279 95 c C 2.536 176.516 174.090 -0.184 0.000 1.322 95 c CA 0.821 57.104 56.329 -0.076 0.000 1.734 95 c CB -1.468 41.052 42.510 0.015 0.000 2.005 95 c HN 0.658 nan 8.230 nan 0.000 0.495 96 L N 1.039 122.124 121.223 -0.231 0.000 2.083 96 L HA -0.140 4.200 4.340 0.001 0.000 0.209 96 L C 2.549 179.217 176.870 -0.337 0.000 1.083 96 L CA 1.890 56.547 54.840 -0.305 0.000 0.752 96 L CB -0.628 40.989 42.059 -0.736 0.000 0.899 96 L HN 0.304 nan 8.230 nan 0.000 0.433 97 K N -0.457 119.681 120.400 -0.438 0.000 2.148 97 K HA -0.211 4.110 4.320 0.001 0.000 0.204 97 K C 2.229 178.768 176.600 -0.102 0.000 1.050 97 K CA 1.364 57.401 56.287 -0.418 0.000 0.942 97 K CB -0.068 32.042 32.500 -0.650 0.000 0.724 97 K HN 0.218 nan 8.250 nan 0.000 0.446 98 R N 1.087 121.502 120.500 -0.143 0.000 2.073 98 R HA -0.052 4.289 4.340 0.001 0.000 0.229 98 R C 1.847 178.009 176.300 -0.230 0.000 1.120 98 R CA 1.193 57.243 56.100 -0.084 0.000 0.967 98 R CB -0.693 29.585 30.300 -0.036 0.000 0.862 98 R HN -0.093 nan 8.270 nan 0.000 0.436 99 V N 0.139 119.702 119.914 -0.585 0.000 2.282 99 V HA -0.231 3.889 4.120 0.001 0.000 0.249 99 V C 2.257 178.079 176.094 -0.453 0.000 1.057 99 V CA 1.968 63.565 62.300 -1.172 0.000 1.032 99 V CB -0.656 30.394 31.823 -1.288 0.000 0.645 99 V HN 0.310 nan 8.190 nan 0.000 0.447 100 V N -0.431 119.450 119.914 -0.056 0.000 2.759 100 V HA -0.181 3.939 4.120 0.001 0.000 0.256 100 V C 2.488 178.638 176.094 0.094 0.000 1.080 100 V CA 1.868 64.261 62.300 0.156 0.000 1.101 100 V CB -0.554 31.500 31.823 0.385 0.000 0.698 100 V HN 0.454 nan 8.190 nan 0.000 0.477 101 R N -0.209 120.333 120.500 0.071 0.000 2.280 101 R HA -0.011 4.330 4.340 0.001 0.000 0.207 101 R C 0.508 176.848 176.300 0.067 0.000 1.043 101 R CA 0.361 56.505 56.100 0.073 0.000 1.006 101 R CB -0.095 30.256 30.300 0.085 0.000 0.885 101 R HN 0.530 nan 8.270 nan 0.000 0.467 102 D N -0.721 119.726 120.400 0.079 0.000 2.358 102 D HA 0.050 4.691 4.640 0.001 0.000 0.244 102 D C -1.429 174.902 176.300 0.052 0.000 1.163 102 D CA -1.640 52.422 54.000 0.104 0.000 0.945 102 D CB 0.840 41.766 40.800 0.210 0.000 1.152 102 D HN -0.214 nan 8.370 nan 0.000 0.451 103 P HA -0.233 nan 4.420 nan 0.000 0.219 103 P C 0.846 178.153 177.300 0.011 0.000 1.158 103 P CA 1.729 64.839 63.100 0.017 0.000 0.895 103 P CB -0.012 31.693 31.700 0.009 0.000 0.792 104 Q N -0.941 118.864 119.800 0.007 0.000 2.444 104 Q HA 0.163 4.503 4.340 0.001 0.000 0.206 104 Q C 1.235 177.238 176.000 0.005 0.000 0.948 104 Q CA 0.541 56.347 55.803 0.006 0.000 0.946 104 Q CB -0.606 28.131 28.738 -0.002 0.000 1.027 104 Q HN 0.126 nan 8.270 nan 0.000 0.513 105 G N 2.406 111.210 108.800 0.007 0.000 2.627 105 G HA2 -0.420 3.540 3.960 0.001 0.000 0.312 105 G HA3 -0.420 3.540 3.960 0.001 0.000 0.312 105 G C 0.504 175.428 174.900 0.041 0.000 1.299 105 G CA 0.369 45.477 45.100 0.014 0.000 0.989 105 G HN 0.560 nan 8.290 nan 0.000 0.547 106 I N 1.122 121.666 120.570 -0.044 0.000 2.800 106 I HA -0.059 4.112 4.170 0.001 0.000 0.266 106 I C 2.655 178.749 176.117 -0.038 0.000 1.249 106 I CA 1.598 62.828 61.300 -0.116 0.000 1.458 106 I CB -0.148 37.271 38.000 -0.968 0.000 1.093 106 I HN 0.476 nan 8.210 nan 0.000 0.466 107 R N 0.318 120.827 120.500 0.016 0.000 2.328 107 R HA -0.026 4.314 4.340 0.001 0.000 0.207 107 R C 2.191 178.577 176.300 0.144 0.000 1.056 107 R CA 0.789 57.001 56.100 0.186 0.000 1.016 107 R CB -0.242 30.148 30.300 0.150 0.000 0.872 107 R HN 0.445 nan 8.270 nan 0.000 0.471 108 A N 0.353 123.187 122.820 0.023 0.000 2.019 108 A HA -0.113 4.207 4.320 0.001 0.000 0.219 108 A C 0.314 177.779 177.584 -0.198 0.000 1.164 108 A CA 0.518 52.431 52.037 -0.207 0.000 0.644 108 A CB -0.102 18.544 19.000 -0.590 0.000 0.805 108 A HN 0.296 nan 8.150 nan 0.000 0.449 109 W N 0.500 121.852 121.300 0.086 0.000 2.317 109 W HA 0.368 5.029 4.660 0.001 0.000 0.327 109 W C 0.622 177.275 176.519 0.224 0.000 1.036 109 W CA -0.812 56.627 57.345 0.157 0.000 1.419 109 W CB 0.854 30.413 29.460 0.164 0.000 1.253 109 W HN -0.003 nan 8.180 nan 0.000 0.392 110 V N 3.655 123.753 119.914 0.307 0.000 2.332 110 V HA -0.352 3.768 4.120 0.001 0.000 0.248 110 V C 2.338 178.558 176.094 0.210 0.000 1.055 110 V CA 2.675 65.106 62.300 0.218 0.000 1.038 110 V CB -1.041 30.862 31.823 0.134 0.000 0.651 110 V HN 0.681 nan 8.190 nan 0.000 0.450 111 A N -0.944 122.030 122.820 0.258 0.000 1.933 111 A HA -0.286 4.034 4.320 0.001 0.000 0.218 111 A C 1.960 179.644 177.584 0.165 0.000 1.175 111 A CA 1.967 54.126 52.037 0.203 0.000 0.628 111 A CB -0.905 18.270 19.000 0.291 0.000 0.814 111 A HN 0.764 nan 8.150 nan 0.000 0.444 112 W N 0.620 121.993 121.300 0.122 0.000 2.358 112 W HA -0.144 4.516 4.660 0.001 0.000 0.303 112 W C 2.345 178.856 176.519 -0.013 0.000 1.208 112 W CA 1.834 59.205 57.345 0.044 0.000 1.274 112 W CB -0.138 29.357 29.460 0.059 0.000 1.138 112 W HN 0.203 nan 8.180 nan 0.000 0.515 113 R N 0.016 120.593 120.500 0.128 0.000 2.083 113 R HA -0.185 4.155 4.340 0.001 0.000 0.237 113 R C 1.873 178.014 176.300 -0.264 0.000 1.137 113 R CA 1.776 57.815 56.100 -0.102 0.000 0.951 113 R CB -0.755 29.623 30.300 0.130 0.000 0.851 113 R HN 0.254 nan 8.270 nan 0.000 0.434 114 N N 0.114 118.705 118.700 -0.182 0.000 2.216 114 N HA -0.083 4.658 4.740 0.001 0.000 0.183 114 N C 1.350 176.637 175.510 -0.372 0.000 1.017 114 N CA 1.064 53.977 53.050 -0.229 0.000 0.861 114 N CB 0.080 38.471 38.487 -0.161 0.000 0.986 114 N HN 0.179 nan 8.380 nan 0.000 0.428 115 R N -1.054 119.144 120.500 -0.504 0.000 2.446 115 R HA 0.338 4.678 4.340 0.001 0.000 0.254 115 R C 0.971 176.930 176.300 -0.569 0.000 0.918 115 R CA 0.087 55.759 56.100 -0.713 0.000 1.069 115 R CB -0.060 29.348 30.300 -1.487 0.000 1.194 115 R HN 0.246 nan 8.270 nan 0.000 0.534 116 c N -0.118 118.095 118.600 -0.646 0.000 2.544 116 c HA 0.184 4.755 4.570 0.001 0.000 0.475 116 c C 1.241 174.836 174.090 -0.826 0.000 1.360 116 c CA -0.374 55.545 56.329 -0.684 0.000 2.555 116 c CB -0.009 42.007 42.510 -0.824 0.000 3.012 116 c HN 0.385 nan 8.230 nan 0.000 0.552 117 Q N 2.112 121.103 119.800 -1.347 0.000 2.283 117 Q HA -0.022 4.319 4.340 0.001 0.000 0.301 117 Q C 0.263 176.000 176.000 -0.438 0.000 1.063 117 Q CA 1.151 56.329 55.803 -1.040 0.000 0.952 117 Q CB -0.147 27.977 28.738 -1.023 0.000 1.166 117 Q HN 0.668 nan 8.270 nan 0.000 0.381 118 N N 1.245 119.804 118.700 -0.235 0.000 2.900 118 N HA -0.246 4.494 4.740 0.001 0.000 0.240 118 N C -0.899 174.543 175.510 -0.112 0.000 0.953 118 N CA 0.979 53.952 53.050 -0.128 0.000 0.950 118 N CB -0.408 38.008 38.487 -0.117 0.000 1.102 118 N HN 0.576 nan 8.380 nan 0.000 0.593 119 R N 0.674 121.091 120.500 -0.140 0.000 2.782 119 R HA 0.316 4.656 4.340 0.001 0.000 0.258 119 R C -0.554 175.731 176.300 -0.026 0.000 1.055 119 R CA -0.830 55.220 56.100 -0.085 0.000 1.065 119 R CB 0.863 31.098 30.300 -0.109 0.000 1.172 119 R HN -0.003 nan 8.270 nan 0.000 0.510 120 D N 1.530 121.936 120.400 0.009 0.000 2.348 120 D HA 0.069 4.710 4.640 0.001 0.000 0.253 120 D C 0.376 176.746 176.300 0.116 0.000 1.161 120 D CA 0.100 54.127 54.000 0.046 0.000 0.876 120 D CB 1.417 42.236 40.800 0.032 0.000 1.160 120 D HN 0.403 nan 8.370 nan 0.000 0.459 121 V N 1.832 121.840 119.914 0.155 0.000 3.253 121 V HA 0.292 4.412 4.120 0.001 0.000 0.320 121 V C 1.813 178.086 176.094 0.298 0.000 1.442 121 V CA -0.369 62.128 62.300 0.327 0.000 1.097 121 V CB 0.102 32.083 31.823 0.263 0.000 1.008 121 V HN 0.318 nan 8.190 nan 0.000 0.463 122 R N 1.490 122.080 120.500 0.149 0.000 2.127 122 R HA -0.152 4.188 4.340 0.001 0.000 0.238 122 R C 2.279 178.625 176.300 0.078 0.000 1.134 122 R CA 2.448 58.610 56.100 0.103 0.000 0.975 122 R CB -0.369 29.965 30.300 0.056 0.000 0.865 122 R HN 0.825 nan 8.270 nan 0.000 0.447 123 Q N -1.385 118.422 119.800 0.012 0.000 2.170 123 Q HA -0.185 4.155 4.340 0.001 0.000 0.203 123 Q C 1.277 177.209 176.000 -0.114 0.000 0.976 123 Q CA 1.609 57.352 55.803 -0.100 0.000 0.858 123 Q CB -0.514 28.088 28.738 -0.226 0.000 0.907 123 Q HN 0.418 nan 8.270 nan 0.000 0.433 124 Y N 0.662 121.014 120.300 0.087 0.000 2.384 124 Y HA -0.110 4.440 4.550 0.001 0.000 0.289 124 Y C 1.975 177.918 175.900 0.070 0.000 1.152 124 Y CA 1.092 59.254 58.100 0.103 0.000 1.258 124 Y CB 0.073 38.619 38.460 0.144 0.000 0.979 124 Y HN 0.194 nan 8.280 nan 0.000 0.549 125 V N -3.929 116.087 119.914 0.170 0.000 3.477 125 V HA 0.227 4.348 4.120 0.001 0.000 0.297 125 V C 0.289 176.419 176.094 0.059 0.000 1.433 125 V CA -0.408 61.955 62.300 0.106 0.000 1.052 125 V CB -0.084 31.802 31.823 0.105 0.000 0.895 125 V HN -0.104 nan 8.190 nan 0.000 0.438 126 Q N 2.189 122.014 119.800 0.041 0.000 2.274 126 Q HA 0.406 4.747 4.340 0.001 0.000 0.280 126 Q C 1.405 177.414 176.000 0.014 0.000 1.047 126 Q CA 1.371 57.186 55.803 0.020 0.000 0.907 126 Q CB 0.368 29.107 28.738 0.001 0.000 1.171 126 Q HN 1.057 nan 8.270 nan 0.000 0.381 127 G N 2.112 110.920 108.800 0.014 0.000 2.160 127 G HA2 -0.304 3.657 3.960 0.001 0.000 0.251 127 G HA3 -0.304 3.657 3.960 0.001 0.000 0.251 127 G C 0.674 175.581 174.900 0.011 0.000 1.008 127 G CA 0.218 45.324 45.100 0.010 0.000 0.724 127 G HN 0.669 nan 8.290 nan 0.000 0.514 128 c N -0.105 118.505 118.600 0.016 0.000 2.912 128 c HA 0.567 5.137 4.570 0.001 0.000 0.274 128 c C 2.211 176.310 174.090 0.015 0.000 1.248 128 c CA 0.514 56.852 56.329 0.015 0.000 1.694 128 c CB -0.625 41.896 42.510 0.018 0.000 2.024 128 c HN 2.079 nan 8.230 nan 0.000 0.605 129 G N 1.850 110.660 108.800 0.016 0.000 2.295 129 G HA2 -0.140 3.821 3.960 0.001 0.000 0.287 129 G HA3 -0.140 3.821 3.960 0.001 0.000 0.287 129 G C -0.047 174.864 174.900 0.018 0.000 1.055 129 G CA 0.647 45.756 45.100 0.016 0.000 0.922 129 G HN 0.962 nan 8.290 nan 0.000 0.503 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.120 4.120 0.001 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.842 31.823 0.031 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556