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 1gdx_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY AGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT 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 0.000 176.580 176.600 -0.033 0.000 0.988 1 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 1 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 2 V N 5.134 125.021 119.914 -0.045 0.000 2.311 2 V HA 0.397 4.520 4.120 0.004 0.000 0.275 2 V C -0.270 175.852 176.094 0.047 0.000 1.022 2 V CA -0.581 61.755 62.300 0.061 0.000 0.830 2 V CB 0.225 32.075 31.823 0.046 0.000 1.012 2 V HN 0.562 nan 8.190 nan 0.000 0.452 3 F N 2.490 122.447 119.950 0.013 0.000 2.459 3 F HA 0.240 4.768 4.527 0.003 0.000 0.346 3 F C 1.240 177.021 175.800 -0.032 0.000 1.128 3 F CA 0.138 58.110 58.000 -0.048 0.000 1.268 3 F CB 0.638 39.549 39.000 -0.148 0.000 1.161 3 F HN 0.454 nan 8.300 nan 0.000 0.583 4 E N 1.817 122.092 120.200 0.126 0.000 2.319 4 E HA 0.152 4.504 4.350 0.004 0.000 0.268 4 E C 0.976 177.551 176.600 -0.041 0.000 1.050 4 E CA -0.615 55.827 56.400 0.071 0.000 0.878 4 E CB 1.232 30.955 29.700 0.039 0.000 1.066 4 E HN 0.573 nan 8.360 nan 0.000 0.406 5 R N 1.362 121.833 120.500 -0.048 0.000 2.132 5 R HA -0.232 4.110 4.340 0.004 0.000 0.233 5 R C 1.896 178.111 176.300 -0.142 0.000 1.125 5 R CA 2.464 58.461 56.100 -0.171 0.000 0.914 5 R CB -0.543 29.795 30.300 0.064 0.000 0.845 5 R HN 0.659 nan 8.270 nan 0.000 0.431 6 c N 0.607 119.183 118.600 -0.039 0.000 2.435 6 c HA -0.040 4.533 4.570 0.004 0.000 0.279 6 c C 2.569 176.648 174.090 -0.018 0.000 1.321 6 c CA 0.819 57.136 56.329 -0.020 0.000 1.752 6 c CB -0.917 41.596 42.510 0.005 0.000 1.959 6 c HN 0.679 nan 8.230 nan 0.000 0.500 7 E N 0.752 120.955 120.200 0.004 0.000 2.058 7 E HA -0.256 4.097 4.350 0.004 0.000 0.194 7 E C 2.059 178.705 176.600 0.077 0.000 0.997 7 E CA 1.297 57.736 56.400 0.064 0.000 0.801 7 E CB -0.222 29.543 29.700 0.108 0.000 0.746 7 E HN 0.509 nan 8.360 nan 0.000 0.450 8 L N 0.967 122.175 121.223 -0.024 0.000 2.056 8 L HA -0.045 4.297 4.340 0.004 0.000 0.207 8 L C 2.339 179.068 176.870 -0.235 0.000 1.078 8 L CA 2.166 56.822 54.840 -0.308 0.000 0.749 8 L CB -0.807 40.870 42.059 -0.637 0.000 0.901 8 L HN 0.199 nan 8.230 nan 0.000 0.433 9 A N -0.294 122.433 122.820 -0.154 0.000 1.917 9 A HA -0.253 4.070 4.320 0.004 0.000 0.219 9 A C 2.449 180.006 177.584 -0.046 0.000 1.182 9 A CA 2.063 54.056 52.037 -0.073 0.000 0.633 9 A CB -0.571 18.416 19.000 -0.021 0.000 0.819 9 A HN 0.533 nan 8.150 nan 0.000 0.448 10 R N -1.319 119.161 120.500 -0.032 0.000 2.090 10 R HA -0.042 4.300 4.340 0.004 0.000 0.228 10 R C 2.255 178.540 176.300 -0.024 0.000 1.110 10 R CA 1.550 57.642 56.100 -0.014 0.000 0.973 10 R CB -0.577 29.725 30.300 0.003 0.000 0.869 10 R HN 0.536 nan 8.270 nan 0.000 0.440 11 T N 1.755 116.288 114.554 -0.034 0.000 2.708 11 T HA -0.094 4.259 4.350 0.004 0.000 0.266 11 T C 1.877 176.519 174.700 -0.097 0.000 1.037 11 T CA 1.077 63.154 62.100 -0.039 0.000 1.146 11 T CB -0.134 68.723 68.868 -0.019 0.000 0.865 11 T HN 0.121 nan 8.240 nan 0.000 0.435 12 L N 0.529 121.665 121.223 -0.144 0.000 2.093 12 L HA -0.056 4.286 4.340 0.004 0.000 0.208 12 L C 2.693 179.494 176.870 -0.115 0.000 1.085 12 L CA 1.259 56.002 54.840 -0.162 0.000 0.755 12 L CB -0.443 41.516 42.059 -0.166 0.000 0.904 12 L HN 0.200 nan 8.230 nan 0.000 0.435 13 K N 0.389 120.754 120.400 -0.060 0.000 2.057 13 K HA -0.163 4.159 4.320 0.004 0.000 0.207 13 K C 2.286 178.870 176.600 -0.027 0.000 1.049 13 K CA 1.260 57.532 56.287 -0.024 0.000 0.931 13 K CB 0.049 32.550 32.500 0.000 0.000 0.714 13 K HN 0.195 nan 8.250 nan 0.000 0.440 14 R N 0.231 120.713 120.500 -0.030 0.000 2.148 14 R HA -0.049 4.294 4.340 0.004 0.000 0.227 14 R C 1.942 178.220 176.300 -0.036 0.000 1.103 14 R CA 0.856 56.943 56.100 -0.022 0.000 0.983 14 R CB -0.139 30.153 30.300 -0.014 0.000 0.874 14 R HN 0.241 nan 8.270 nan 0.000 0.451 15 L N -0.059 121.124 121.223 -0.066 0.000 2.599 15 L HA 0.136 4.478 4.340 0.004 0.000 0.230 15 L C 0.908 177.715 176.870 -0.106 0.000 1.141 15 L CA 0.322 55.107 54.840 -0.091 0.000 0.877 15 L CB 0.127 42.110 42.059 -0.127 0.000 1.009 15 L HN 0.428 nan 8.230 nan 0.000 0.447 16 G N -0.680 108.080 108.800 -0.067 0.000 2.137 16 G HA2 -0.275 3.687 3.960 0.004 0.000 0.237 16 G HA3 -0.275 3.687 3.960 0.004 0.000 0.237 16 G C 0.772 175.660 174.900 -0.020 0.000 1.002 16 G CA 0.182 45.270 45.100 -0.021 0.000 0.702 16 G HN 0.137 nan 8.290 nan 0.000 0.515 17 M N 0.173 119.702 119.600 -0.119 0.000 2.514 17 M HA 0.135 4.617 4.480 0.004 0.000 0.258 17 M C 0.865 177.246 176.300 0.136 0.000 1.119 17 M CA 0.245 55.428 55.300 -0.194 0.000 1.111 17 M CB -0.500 31.724 32.600 -0.626 0.000 1.390 17 M HN 0.243 nan 8.290 nan 0.000 0.475 18 D N 1.268 121.743 120.400 0.125 0.000 2.349 18 D HA 0.277 4.919 4.640 0.004 0.000 0.266 18 D C 1.196 177.610 176.300 0.190 0.000 1.293 18 D CA 1.235 55.341 54.000 0.177 0.000 0.926 18 D CB 0.045 40.909 40.800 0.106 0.000 1.090 18 D HN 0.577 nan 8.370 nan 0.000 0.502 19 G N 3.659 112.601 108.800 0.235 0.000 2.159 19 G HA2 -0.340 3.623 3.960 0.004 0.000 0.256 19 G HA3 -0.340 3.623 3.960 0.004 0.000 0.256 19 G C 0.312 175.309 174.900 0.163 0.000 0.977 19 G CA 0.175 45.367 45.100 0.154 0.000 0.652 19 G HN 0.605 nan 8.290 nan 0.000 0.531 20 Y N 0.863 121.287 120.300 0.206 0.000 2.729 20 Y HA 0.286 4.838 4.550 0.004 0.000 0.331 20 Y C 1.285 177.282 175.900 0.161 0.000 1.208 20 Y CA 0.842 59.050 58.100 0.180 0.000 1.521 20 Y CB 0.263 38.844 38.460 0.201 0.000 1.233 20 Y HN 1.707 nan 8.280 nan 0.000 0.539 21 A N 4.247 126.799 122.820 -0.446 0.000 2.783 21 A HA -0.144 4.178 4.320 0.004 0.000 0.292 21 A C 1.602 179.120 177.584 -0.109 0.000 1.495 21 A CA 1.393 53.277 52.037 -0.255 0.000 0.787 21 A CB -2.264 16.663 19.000 -0.121 0.000 1.017 21 A HN 2.453 nan 8.150 nan 0.000 0.516 22 G N -2.505 106.248 108.800 -0.079 0.000 2.155 22 G HA2 -0.249 3.714 3.960 0.004 0.000 0.257 22 G HA3 -0.249 3.714 3.960 0.004 0.000 0.257 22 G C 0.074 174.939 174.900 -0.059 0.000 0.983 22 G CA 0.533 45.600 45.100 -0.054 0.000 0.676 22 G HN 1.543 nan 8.290 nan 0.000 0.528 23 I N 2.340 122.878 120.570 -0.053 0.000 2.304 23 I HA 0.389 4.562 4.170 0.004 0.000 0.291 23 I C 1.187 177.285 176.117 -0.033 0.000 1.018 23 I CA -0.266 60.919 61.300 -0.191 0.000 1.260 23 I CB 1.473 39.122 38.000 -0.585 0.000 1.390 23 I HN 0.313 nan 8.210 nan 0.000 0.475 24 S N 5.456 121.141 115.700 -0.026 0.000 2.589 24 S HA 0.118 4.591 4.470 0.004 0.000 0.265 24 S C 0.933 175.647 174.600 0.189 0.000 1.342 24 S CA -0.603 57.652 58.200 0.092 0.000 1.005 24 S CB 1.170 64.418 63.200 0.081 0.000 0.909 24 S HN 0.592 nan 8.310 nan 0.000 0.555 25 L N 1.982 123.357 121.223 0.252 0.000 2.083 25 L HA 0.054 4.396 4.340 0.004 0.000 0.209 25 L C 2.704 179.723 176.870 0.248 0.000 1.083 25 L CA 2.243 57.266 54.840 0.305 0.000 0.752 25 L CB -1.492 40.677 42.059 0.183 0.000 0.899 25 L HN 0.975 nan 8.230 nan 0.000 0.433 26 A N -0.764 122.171 122.820 0.192 0.000 1.940 26 A HA -0.228 4.094 4.320 0.004 0.000 0.219 26 A C 2.141 179.832 177.584 0.178 0.000 1.176 26 A CA 1.909 54.074 52.037 0.212 0.000 0.631 26 A CB -0.692 18.436 19.000 0.214 0.000 0.814 26 A HN 0.595 nan 8.150 nan 0.000 0.446 27 N N -1.106 117.673 118.700 0.133 0.000 2.142 27 N HA -0.173 4.569 4.740 0.004 0.000 0.186 27 N C 1.664 177.210 175.510 0.059 0.000 1.023 27 N CA 1.484 54.608 53.050 0.123 0.000 0.852 27 N CB -0.354 38.150 38.487 0.028 0.000 0.998 27 N HN 0.780 nan 8.380 nan 0.000 0.424 28 W N 1.188 122.497 121.300 0.016 0.000 2.363 28 W HA 0.007 4.669 4.660 0.003 0.000 0.296 28 W C 2.440 178.972 176.519 0.022 0.000 1.212 28 W CA 0.119 57.434 57.345 -0.051 0.000 1.260 28 W CB -0.126 29.294 29.460 -0.067 0.000 1.131 28 W HN 0.006 nan 8.180 nan 0.000 0.530 29 M N -0.779 118.962 119.600 0.235 0.000 2.117 29 M HA -0.190 4.292 4.480 0.004 0.000 0.262 29 M C 2.222 178.463 176.300 -0.098 0.000 1.065 29 M CA 1.233 56.601 55.300 0.113 0.000 1.114 29 M CB -1.943 30.734 32.600 0.128 0.000 1.361 29 M HN 0.199 nan 8.290 nan 0.000 0.408 30 c N 0.621 119.005 118.600 -0.359 0.000 2.425 30 c HA -0.147 4.425 4.570 0.004 0.000 0.277 30 c C 2.807 176.867 174.090 -0.051 0.000 1.280 30 c CA 0.797 56.745 56.329 -0.634 0.000 1.744 30 c CB -1.255 41.008 42.510 -0.412 0.000 1.989 30 c HN 0.524 nan 8.230 nan 0.000 0.491 31 L N 2.063 123.338 121.223 0.086 0.000 1.994 31 L HA 0.087 4.430 4.340 0.004 0.000 0.208 31 L C 2.658 179.587 176.870 0.098 0.000 1.071 31 L CA 2.680 57.587 54.840 0.112 0.000 0.745 31 L CB -1.046 40.985 42.059 -0.047 0.000 0.892 31 L HN 0.323 nan 8.230 nan 0.000 0.431 32 A N -0.495 122.424 122.820 0.164 0.000 1.933 32 A HA -0.244 4.079 4.320 0.004 0.000 0.218 32 A C 2.320 179.879 177.584 -0.042 0.000 1.175 32 A CA 1.930 54.021 52.037 0.090 0.000 0.628 32 A CB -0.643 18.400 19.000 0.071 0.000 0.814 32 A HN 0.486 nan 8.150 nan 0.000 0.444 33 K N -0.700 119.610 120.400 -0.150 0.000 2.009 33 K HA -0.183 4.139 4.320 0.004 0.000 0.210 33 K C 1.592 177.819 176.600 -0.621 0.000 1.049 33 K CA 2.039 57.904 56.287 -0.703 0.000 0.929 33 K CB -0.683 31.424 32.500 -0.655 0.000 0.714 33 K HN 0.611 nan 8.250 nan 0.000 0.440 34 W N 1.219 122.427 121.300 -0.153 0.000 2.436 34 W HA 0.008 4.669 4.660 0.002 0.000 0.284 34 W C 2.146 178.638 176.519 -0.046 0.000 1.225 34 W CA 0.553 57.847 57.345 -0.084 0.000 1.271 34 W CB 0.140 29.566 29.460 -0.056 0.000 1.114 34 W HN 0.139 nan 8.180 nan 0.000 0.559 35 E N -0.384 119.890 120.200 0.123 0.000 2.046 35 E HA -0.123 4.230 4.350 0.004 0.000 0.190 35 E C 2.002 178.630 176.600 0.046 0.000 0.982 35 E CA 1.899 58.367 56.400 0.113 0.000 0.800 35 E CB -0.539 29.225 29.700 0.106 0.000 0.756 35 E HN 0.329 nan 8.360 nan 0.000 0.449 36 S N -2.410 113.268 115.700 -0.036 0.000 2.787 36 S HA 0.324 4.796 4.470 0.004 0.000 0.255 36 S C 1.264 175.791 174.600 -0.121 0.000 1.051 36 S CA 0.499 58.669 58.200 -0.051 0.000 1.124 36 S CB 1.043 64.226 63.200 -0.028 0.000 1.104 36 S HN 0.254 nan 8.310 nan 0.000 0.623 37 G N 1.464 110.098 108.800 -0.278 0.000 2.198 37 G HA2 -0.319 3.643 3.960 0.004 0.000 0.257 37 G HA3 -0.319 3.643 3.960 0.004 0.000 0.257 37 G C 0.280 175.016 174.900 -0.273 0.000 1.042 37 G CA 0.057 44.904 45.100 -0.423 0.000 0.791 37 G HN 1.009 nan 8.290 nan 0.000 0.502 38 Y N -3.101 117.144 120.300 -0.091 0.000 4.272 38 Y HA -0.257 4.297 4.550 0.006 0.000 0.232 38 Y C 1.026 176.946 175.900 0.033 0.000 1.149 38 Y CA 0.373 58.439 58.100 -0.058 0.000 1.961 38 Y CB -1.709 36.755 38.460 0.006 0.000 1.611 38 Y HN 0.569 nan 8.280 nan 0.000 0.682 39 N N 1.454 120.219 118.700 0.109 0.000 2.437 39 N HA 0.167 4.910 4.740 0.004 0.000 0.259 39 N C 0.902 176.453 175.510 0.068 0.000 0.983 39 N CA 0.396 53.499 53.050 0.089 0.000 0.937 39 N CB 1.290 39.800 38.487 0.038 0.000 1.122 39 N HN 0.232 nan 8.380 nan 0.000 0.499 40 T N 1.154 115.769 114.554 0.103 0.000 3.035 40 T HA -0.137 4.216 4.350 0.004 0.000 0.268 40 T C 1.184 175.928 174.700 0.074 0.000 1.109 40 T CA 0.894 63.042 62.100 0.080 0.000 1.119 40 T CB -0.094 68.848 68.868 0.124 0.000 0.900 40 T HN 0.660 nan 8.240 nan 0.000 0.503 41 R N 1.167 121.707 120.500 0.067 0.000 2.507 41 R HA 0.691 5.033 4.340 0.004 0.000 0.298 41 R C 0.519 176.861 176.300 0.071 0.000 0.999 41 R CA -0.157 55.988 56.100 0.075 0.000 1.082 41 R CB -0.334 30.000 30.300 0.057 0.000 1.246 41 R HN 0.277 nan 8.270 nan 0.000 0.553 42 A N 1.060 123.917 122.820 0.061 0.000 2.477 42 A HA 0.443 4.766 4.320 0.004 0.000 0.246 42 A C 0.070 177.680 177.584 0.043 0.000 1.078 42 A CA 0.304 52.367 52.037 0.044 0.000 0.770 42 A CB 0.201 19.221 19.000 0.033 0.000 1.011 42 A HN 0.550 nan 8.150 nan 0.000 0.494 43 T N -0.254 114.304 114.554 0.007 0.000 2.916 43 T HA 0.621 4.974 4.350 0.004 0.000 0.305 43 T C -0.945 173.728 174.700 -0.045 0.000 1.119 43 T CA -0.868 61.190 62.100 -0.071 0.000 1.008 43 T CB 1.534 70.344 68.868 -0.097 0.000 1.129 43 T HN 0.702 nan 8.240 nan 0.000 0.480 44 N N 0.839 119.496 118.700 -0.071 0.000 2.500 44 N HA 0.367 5.109 4.740 0.004 0.000 0.291 44 N C -1.841 173.680 175.510 0.018 0.000 1.092 44 N CA -0.725 52.326 53.050 0.001 0.000 0.890 44 N CB 1.457 39.958 38.487 0.022 0.000 1.466 44 N HN 0.826 nan 8.380 nan 0.000 0.507 45 Y N 3.044 123.304 120.300 -0.066 0.000 2.308 45 Y HA 0.457 5.008 4.550 0.003 0.000 0.329 45 Y C -0.531 175.358 175.900 -0.018 0.000 1.111 45 Y CA -0.555 57.513 58.100 -0.052 0.000 1.179 45 Y CB 0.836 39.274 38.460 -0.036 0.000 1.201 45 Y HN 0.473 nan 8.280 nan 0.000 0.483 46 N N 5.646 123.935 118.700 -0.686 0.000 2.609 46 N HA 0.213 4.956 4.740 0.004 0.000 0.234 46 N C 0.272 175.246 175.510 -0.893 0.000 1.001 46 N CA 0.206 52.930 53.050 -0.543 0.000 0.926 46 N CB 1.765 40.085 38.487 -0.279 0.000 1.130 46 N HN 0.886 nan 8.380 nan 0.000 0.510 47 A N 2.084 124.514 122.820 -0.650 0.000 2.019 47 A HA -0.069 4.254 4.320 0.004 0.000 0.219 47 A C 2.050 179.516 177.584 -0.198 0.000 1.164 47 A CA 1.870 53.682 52.037 -0.375 0.000 0.644 47 A CB -0.549 18.431 19.000 -0.032 0.000 0.805 47 A HN 0.617 nan 8.150 nan 0.000 0.449 48 G N 0.389 109.087 108.800 -0.169 0.000 2.421 48 G HA2 -0.218 3.745 3.960 0.004 0.000 0.216 48 G HA3 -0.218 3.745 3.960 0.004 0.000 0.216 48 G C 1.118 175.965 174.900 -0.088 0.000 1.171 48 G CA 1.379 46.423 45.100 -0.093 0.000 0.775 48 G HN 0.693 nan 8.290 nan 0.000 0.543 49 D N -1.233 119.091 120.400 -0.125 0.000 2.431 49 D HA 0.043 4.686 4.640 0.004 0.000 0.213 49 D C 0.894 177.138 176.300 -0.094 0.000 1.130 49 D CA -0.441 53.505 54.000 -0.090 0.000 0.834 49 D CB -0.230 40.529 40.800 -0.069 0.000 0.985 49 D HN 0.273 nan 8.370 nan 0.000 0.504 50 R N 0.086 120.494 120.500 -0.154 0.000 3.770 50 R HA -0.147 4.196 4.340 0.004 0.000 0.305 50 R C -0.061 176.264 176.300 0.043 0.000 1.184 50 R CA 0.980 57.064 56.100 -0.027 0.000 0.823 50 R CB -2.805 27.555 30.300 0.101 0.000 1.285 50 R HN 0.509 nan 8.270 nan 0.000 0.499 51 S N -1.109 114.540 115.700 -0.086 0.000 2.718 51 S HA 0.743 5.215 4.470 0.004 0.000 0.300 51 S C 0.074 174.697 174.600 0.039 0.000 1.117 51 S CA -0.572 57.637 58.200 0.015 0.000 1.002 51 S CB 2.821 66.009 63.200 -0.019 0.000 1.092 51 S HN 0.102 nan 8.310 nan 0.000 0.542 52 T N 1.514 116.130 114.554 0.102 0.000 2.912 52 T HA 0.474 4.826 4.350 0.004 0.000 0.299 52 T C -1.766 172.865 174.700 -0.115 0.000 1.052 52 T CA -0.732 61.347 62.100 -0.035 0.000 0.996 52 T CB 1.394 70.163 68.868 -0.165 0.000 1.070 52 T HN 0.630 nan 8.240 nan 0.000 0.465 53 D N 1.891 122.200 120.400 -0.152 0.000 2.198 53 D HA 0.365 5.007 4.640 0.004 0.000 0.245 53 D C -0.857 175.350 176.300 -0.154 0.000 1.079 53 D CA -0.007 53.997 54.000 0.007 0.000 0.854 53 D CB 1.161 42.017 40.800 0.093 0.000 1.148 53 D HN 0.432 nan 8.370 nan 0.000 0.456 54 Y N 0.367 120.776 120.300 0.182 0.000 2.393 54 Y HA 0.487 5.041 4.550 0.005 0.000 0.341 54 Y C 1.212 177.197 175.900 0.142 0.000 0.988 54 Y CA -0.303 57.886 58.100 0.148 0.000 1.078 54 Y CB 2.100 40.643 38.460 0.138 0.000 1.203 54 Y HN 0.652 nan 8.280 nan 0.000 0.453 55 G N 2.011 110.962 108.800 0.252 0.000 2.642 55 G HA2 -0.313 3.650 3.960 0.004 0.000 0.231 55 G HA3 -0.313 3.650 3.960 0.004 0.000 0.231 55 G C 0.654 175.585 174.900 0.052 0.000 1.338 55 G CA 0.015 45.201 45.100 0.144 0.000 0.883 55 G HN 0.851 nan 8.290 nan 0.000 0.570 56 I N -0.448 120.069 120.570 -0.088 0.000 2.454 56 I HA 0.058 4.230 4.170 0.004 0.000 0.254 56 I C 1.932 177.823 176.117 -0.377 0.000 1.156 56 I CA 1.643 62.767 61.300 -0.293 0.000 1.433 56 I CB -0.146 37.547 38.000 -0.510 0.000 1.082 56 I HN 0.398 nan 8.210 nan 0.000 0.432 57 F N 0.050 120.030 119.950 0.051 0.000 2.678 57 F HA 0.204 4.734 4.527 0.004 0.000 0.305 57 F C 0.535 176.458 175.800 0.204 0.000 1.090 57 F CA -0.521 57.487 58.000 0.013 0.000 1.272 57 F CB 0.339 39.343 39.000 0.007 0.000 1.060 57 F HN -0.064 nan 8.300 nan 0.000 0.576 58 Q N 1.447 121.449 119.800 0.337 0.000 2.443 58 Q HA -0.200 4.142 4.340 0.004 0.000 0.337 58 Q C -0.353 175.927 176.000 0.467 0.000 1.401 58 Q CA 0.674 56.681 55.803 0.340 0.000 0.943 58 Q CB -1.801 27.104 28.738 0.278 0.000 1.177 58 Q HN 0.526 nan 8.270 nan 0.000 0.394 59 I N 1.249 122.101 120.570 0.470 0.000 2.416 59 I HA 0.064 4.236 4.170 0.004 0.000 0.288 59 I C 1.287 177.678 176.117 0.456 0.000 1.051 59 I CA -0.040 61.520 61.300 0.433 0.000 1.375 59 I CB 0.565 38.782 38.000 0.361 0.000 1.407 59 I HN 0.167 nan 8.210 nan 0.000 0.516 60 N N 4.131 123.119 118.700 0.479 0.000 2.497 60 N HA -0.023 4.719 4.740 0.004 0.000 0.271 60 N C 1.120 176.880 175.510 0.416 0.000 1.142 60 N CA 0.003 53.314 53.050 0.435 0.000 0.965 60 N CB 1.194 39.915 38.487 0.389 0.000 1.077 60 N HN 0.717 nan 8.380 nan 0.000 0.462 61 S N 3.630 119.525 115.700 0.325 0.000 2.447 61 S HA -0.152 4.320 4.470 0.004 0.000 0.233 61 S C 1.773 176.381 174.600 0.014 0.000 1.006 61 S CA 0.537 58.874 58.200 0.228 0.000 0.957 61 S CB -0.068 63.321 63.200 0.315 0.000 0.773 61 S HN 0.731 nan 8.310 nan 0.000 0.507 62 R N 0.121 120.553 120.500 -0.114 0.000 2.120 62 R HA -0.074 4.268 4.340 0.004 0.000 0.234 62 R C 1.110 176.988 176.300 -0.702 0.000 1.123 62 R CA 1.709 57.523 56.100 -0.477 0.000 0.975 62 R CB -0.185 29.654 30.300 -0.770 0.000 0.866 62 R HN 0.647 nan 8.270 nan 0.000 0.446 63 Y N -3.824 116.294 120.300 -0.304 0.000 2.585 63 Y HA 0.175 4.728 4.550 0.004 0.000 0.272 63 Y C 1.162 176.562 175.900 -0.832 0.000 1.119 63 Y CA -0.567 57.117 58.100 -0.693 0.000 1.255 63 Y CB 0.025 37.800 38.460 -1.141 0.000 1.284 63 Y HN -0.004 nan 8.280 nan 0.000 0.499 64 W N 0.115 121.492 121.300 0.129 0.000 2.683 64 W HA 0.282 4.944 4.660 0.004 0.000 0.267 64 W C 0.546 177.067 176.519 0.004 0.000 1.243 64 W CA 0.006 57.384 57.345 0.055 0.000 1.380 64 W CB 0.238 29.746 29.460 0.080 0.000 1.063 64 W HN 0.006 nan 8.180 nan 0.000 0.599 65 c N -0.653 118.050 118.600 0.172 0.000 3.080 65 c HA 0.674 5.247 4.570 0.004 0.000 0.307 65 c C -0.627 173.462 174.090 -0.002 0.000 1.311 65 c CA -1.352 55.015 56.329 0.064 0.000 1.533 65 c CB 1.003 43.541 42.510 0.046 0.000 1.970 65 c HN 0.160 nan 8.230 nan 0.000 0.467 66 N N 0.874 119.552 118.700 -0.038 0.000 2.425 66 N HA 0.490 5.232 4.740 0.004 0.000 0.268 66 N C -0.039 175.436 175.510 -0.058 0.000 0.991 66 N CA -0.099 52.928 53.050 -0.039 0.000 0.931 66 N CB 1.052 39.521 38.487 -0.030 0.000 1.130 66 N HN 0.857 nan 8.380 nan 0.000 0.493 67 D N 2.053 122.440 120.400 -0.023 0.000 2.503 67 D HA 0.191 4.834 4.640 0.004 0.000 0.218 67 D C 1.140 177.454 176.300 0.024 0.000 1.183 67 D CA 0.163 54.159 54.000 -0.007 0.000 0.827 67 D CB -0.401 40.446 40.800 0.077 0.000 1.034 67 D HN 0.689 nan 8.370 nan 0.000 0.510 68 G N 2.102 110.909 108.800 0.012 0.000 2.238 68 G HA2 -0.425 3.538 3.960 0.004 0.000 0.270 68 G HA3 -0.425 3.538 3.960 0.004 0.000 0.270 68 G C 0.874 175.787 174.900 0.021 0.000 0.977 68 G CA 1.072 46.178 45.100 0.011 0.000 0.639 68 G HN 0.638 nan 8.290 nan 0.000 0.544 69 K N -0.595 119.830 120.400 0.042 0.000 2.469 69 K HA 0.382 4.704 4.320 0.004 0.000 0.204 69 K C -0.080 176.558 176.600 0.063 0.000 1.047 69 K CA 0.183 56.499 56.287 0.049 0.000 1.072 69 K CB 0.553 33.087 32.500 0.056 0.000 0.863 69 K HN 0.157 nan 8.250 nan 0.000 0.530 70 T N 3.796 118.379 114.554 0.048 0.000 2.743 70 T HA 0.298 4.650 4.350 0.004 0.000 0.292 70 T C -2.673 172.018 174.700 -0.014 0.000 0.972 70 T CA -1.633 60.485 62.100 0.030 0.000 0.967 70 T CB 1.377 70.255 68.868 0.017 0.000 0.926 70 T HN 0.014 nan 8.240 nan 0.000 0.459 71 P HA 0.185 nan 4.420 nan 0.000 0.260 71 P C 1.061 178.325 177.300 -0.060 0.000 1.185 71 P CA 0.633 63.716 63.100 -0.028 0.000 0.763 71 P CB 0.129 31.818 31.700 -0.018 0.000 0.776 72 G N 2.437 111.204 108.800 -0.056 0.000 2.258 72 G HA2 -0.170 3.792 3.960 0.004 0.000 0.274 72 G HA3 -0.170 3.792 3.960 0.004 0.000 0.274 72 G C 0.520 175.351 174.900 -0.116 0.000 1.021 72 G CA 0.094 45.150 45.100 -0.073 0.000 0.798 72 G HN 0.846 nan 8.290 nan 0.000 0.507 73 A N -1.282 121.462 122.820 -0.126 0.000 2.313 73 A HA 0.861 5.183 4.320 0.004 0.000 0.261 73 A C 0.886 178.374 177.584 -0.160 0.000 1.090 73 A CA 0.314 52.239 52.037 -0.187 0.000 0.807 73 A CB 0.987 19.893 19.000 -0.155 0.000 1.055 73 A HN 1.821 nan 8.150 nan 0.000 0.492 74 V N -1.359 118.432 119.914 -0.205 0.000 3.204 74 V HA 0.774 4.897 4.120 0.004 0.000 0.316 74 V C -0.255 175.726 176.094 -0.188 0.000 1.160 74 V CA -0.783 61.413 62.300 -0.173 0.000 1.044 74 V CB 1.954 33.677 31.823 -0.168 0.000 1.136 74 V HN 0.843 nan 8.190 nan 0.000 0.455 75 N N -0.218 118.352 118.700 -0.215 0.000 2.711 75 N HA 0.505 5.248 4.740 0.004 0.000 0.263 75 N C 0.490 175.737 175.510 -0.439 0.000 1.667 75 N CA 0.240 53.149 53.050 -0.235 0.000 0.785 75 N CB 0.953 39.336 38.487 -0.174 0.000 1.231 75 N HN 1.005 nan 8.380 nan 0.000 0.503 76 A N -0.015 122.618 122.820 -0.312 0.000 2.019 76 A HA -0.102 4.221 4.320 0.004 0.000 0.219 76 A C 1.860 179.420 177.584 -0.040 0.000 1.164 76 A CA 1.247 53.151 52.037 -0.220 0.000 0.644 76 A CB -0.490 18.410 19.000 -0.166 0.000 0.805 76 A HN 0.635 nan 8.150 nan 0.000 0.449 77 c N -1.897 116.762 118.600 0.097 0.000 2.618 77 c HA 0.220 4.792 4.570 0.004 0.000 0.264 77 c C 0.635 174.813 174.090 0.147 0.000 1.334 77 c CA 0.074 56.510 56.329 0.178 0.000 1.731 77 c CB -1.929 40.711 42.510 0.218 0.000 1.852 77 c HN 0.798 nan 8.230 nan 0.000 0.566 78 H N -0.636 118.489 119.070 0.091 0.000 2.677 78 H HA -0.141 4.417 4.556 0.004 0.000 0.321 78 H C -0.478 174.876 175.328 0.043 0.000 1.171 78 H CA 0.534 56.613 56.048 0.053 0.000 1.139 78 H CB -1.658 28.130 29.762 0.043 0.000 1.515 78 H HN 0.472 nan 8.280 nan 0.000 0.423 79 L N -0.573 120.699 121.223 0.083 0.000 2.415 79 L HA 0.473 4.816 4.340 0.004 0.000 0.256 79 L C 0.330 177.206 176.870 0.010 0.000 1.010 79 L CA -1.021 53.852 54.840 0.054 0.000 0.826 79 L CB 2.151 44.243 42.059 0.056 0.000 1.405 79 L HN 0.229 nan 8.230 nan 0.000 0.410 80 S N -0.543 115.151 115.700 -0.011 0.000 2.580 80 S HA 0.094 4.567 4.470 0.004 0.000 0.274 80 S C 1.053 175.586 174.600 -0.110 0.000 1.329 80 S CA -0.632 57.536 58.200 -0.053 0.000 1.036 80 S CB 1.092 64.266 63.200 -0.043 0.000 0.919 80 S HN 0.705 nan 8.310 nan 0.000 0.515 81 c N 3.262 121.725 118.600 -0.229 0.000 2.422 81 c HA -0.014 4.558 4.570 0.004 0.000 0.286 81 c C 3.016 176.868 174.090 -0.396 0.000 1.412 81 c CA 1.009 57.052 56.329 -0.477 0.000 1.786 81 c CB -1.998 39.828 42.510 -1.139 0.000 1.835 81 c HN 0.998 nan 8.230 nan 0.000 0.533 82 S N 1.146 116.715 115.700 -0.218 0.000 2.399 82 S HA -0.110 4.362 4.470 0.004 0.000 0.231 82 S C 2.022 176.597 174.600 -0.042 0.000 1.022 82 S CA 1.414 59.556 58.200 -0.097 0.000 0.983 82 S CB -0.244 62.926 63.200 -0.049 0.000 0.803 82 S HN 0.637 nan 8.310 nan 0.000 0.480 83 A N 0.995 123.792 122.820 -0.039 0.000 2.070 83 A HA 0.121 4.444 4.320 0.004 0.000 0.220 83 A C 1.881 179.478 177.584 0.023 0.000 1.159 83 A CA 1.084 53.121 52.037 -0.000 0.000 0.656 83 A CB -0.545 18.460 19.000 0.009 0.000 0.800 83 A HN 0.620 nan 8.150 nan 0.000 0.453 84 L N -1.114 120.121 121.223 0.020 0.000 2.611 84 L HA 0.209 4.552 4.340 0.004 0.000 0.229 84 L C 0.956 177.890 176.870 0.107 0.000 1.137 84 L CA 0.045 54.934 54.840 0.082 0.000 0.901 84 L CB -0.006 42.132 42.059 0.131 0.000 1.098 84 L HN 0.298 nan 8.230 nan 0.000 0.456 85 L N -0.745 120.526 121.223 0.081 0.000 2.959 85 L HA 0.225 4.568 4.340 0.004 0.000 0.259 85 L C 0.427 177.336 176.870 0.064 0.000 1.185 85 L CA -0.109 54.790 54.840 0.098 0.000 0.998 85 L CB 0.344 42.475 42.059 0.121 0.000 1.337 85 L HN 0.275 nan 8.230 nan 0.000 0.555 86 Q N 0.054 119.885 119.800 0.052 0.000 2.354 86 Q HA 0.032 4.375 4.340 0.004 0.000 0.244 86 Q C 0.160 176.189 176.000 0.049 0.000 0.969 86 Q CA -0.433 55.394 55.803 0.040 0.000 0.885 86 Q CB 1.408 30.166 28.738 0.033 0.000 1.241 86 Q HN 0.013 nan 8.270 nan 0.000 0.461 87 D N 0.466 120.883 120.400 0.028 0.000 2.144 87 D HA -0.122 4.520 4.640 0.004 0.000 0.199 87 D C 0.233 176.572 176.300 0.064 0.000 0.984 87 D CA 1.027 55.035 54.000 0.012 0.000 0.834 87 D CB 0.070 40.842 40.800 -0.047 0.000 0.955 87 D HN 0.374 nan 8.370 nan 0.000 0.465 88 N N 1.100 119.832 118.700 0.053 0.000 2.411 88 N HA 0.009 4.752 4.740 0.004 0.000 0.259 88 N C 0.929 176.487 175.510 0.080 0.000 1.103 88 N CA -0.084 53.010 53.050 0.074 0.000 0.954 88 N CB 0.797 39.306 38.487 0.037 0.000 1.085 88 N HN 0.152 nan 8.380 nan 0.000 0.485 89 I N 1.582 122.213 120.570 0.100 0.000 3.735 89 I HA 0.156 4.328 4.170 0.004 0.000 0.310 89 I C 1.629 177.749 176.117 0.005 0.000 1.270 89 I CA -0.162 61.157 61.300 0.032 0.000 1.207 89 I CB 0.004 37.966 38.000 -0.064 0.000 1.013 89 I HN 0.346 nan 8.210 nan 0.000 0.452 90 A N 2.137 124.961 122.820 0.007 0.000 1.892 90 A HA -0.254 4.068 4.320 0.004 0.000 0.218 90 A C 1.938 179.514 177.584 -0.013 0.000 1.188 90 A CA 2.456 54.484 52.037 -0.015 0.000 0.631 90 A CB -0.694 18.301 19.000 -0.008 0.000 0.822 90 A HN 0.515 nan 8.150 nan 0.000 0.447 91 D N -0.243 120.163 120.400 0.010 0.000 2.117 91 D HA -0.015 4.628 4.640 0.004 0.000 0.198 91 D C 2.259 178.582 176.300 0.038 0.000 0.982 91 D CA 1.464 55.476 54.000 0.021 0.000 0.828 91 D CB -0.503 40.315 40.800 0.030 0.000 0.967 91 D HN 0.440 nan 8.370 nan 0.000 0.464 92 A N 0.693 123.551 122.820 0.063 0.000 1.933 92 A HA -0.136 4.187 4.320 0.004 0.000 0.218 92 A C 2.530 180.202 177.584 0.146 0.000 1.175 92 A CA 1.107 53.226 52.037 0.137 0.000 0.628 92 A CB -0.711 18.369 19.000 0.132 0.000 0.814 92 A HN 0.146 nan 8.150 nan 0.000 0.444 93 V N -0.328 119.618 119.914 0.053 0.000 2.358 93 V HA -0.214 3.908 4.120 0.004 0.000 0.246 93 V C 3.041 178.999 176.094 -0.227 0.000 1.047 93 V CA 1.839 64.069 62.300 -0.116 0.000 1.035 93 V CB -1.019 30.704 31.823 -0.167 0.000 0.658 93 V HN 0.617 nan 8.190 nan 0.000 0.452 94 A N -1.379 121.361 122.820 -0.133 0.000 1.933 94 A HA -0.285 4.038 4.320 0.004 0.000 0.218 94 A C 2.387 179.912 177.584 -0.099 0.000 1.175 94 A CA 2.077 54.038 52.037 -0.127 0.000 0.628 94 A CB -1.101 17.868 19.000 -0.051 0.000 0.814 94 A HN 0.606 nan 8.150 nan 0.000 0.444 95 c N -0.946 117.629 118.600 -0.042 0.000 2.457 95 c HA 0.230 4.803 4.570 0.004 0.000 0.278 95 c C 3.149 177.172 174.090 -0.112 0.000 1.309 95 c CA 0.916 57.237 56.329 -0.013 0.000 1.735 95 c CB -1.247 41.305 42.510 0.070 0.000 1.992 95 c HN 0.666 nan 8.230 nan 0.000 0.493 96 A N 0.319 123.059 122.820 -0.134 0.000 1.933 96 A HA -0.156 4.166 4.320 0.004 0.000 0.218 96 A C 2.203 179.705 177.584 -0.136 0.000 1.175 96 A CA 1.684 53.629 52.037 -0.154 0.000 0.628 96 A CB -0.525 18.104 19.000 -0.619 0.000 0.814 96 A HN 0.748 nan 8.150 nan 0.000 0.444 97 K N -0.871 119.342 120.400 -0.312 0.000 2.057 97 K HA -0.164 4.158 4.320 0.004 0.000 0.207 97 K C 2.329 178.906 176.600 -0.039 0.000 1.049 97 K CA 1.478 57.557 56.287 -0.347 0.000 0.931 97 K CB -0.141 31.904 32.500 -0.757 0.000 0.714 97 K HN 0.326 nan 8.250 nan 0.000 0.440 98 R N 1.443 121.901 120.500 -0.069 0.000 2.081 98 R HA -0.098 4.245 4.340 0.004 0.000 0.235 98 R C 1.870 178.102 176.300 -0.115 0.000 1.131 98 R CA 1.382 57.487 56.100 0.008 0.000 0.960 98 R CB -0.852 29.493 30.300 0.076 0.000 0.856 98 R HN -0.028 nan 8.270 nan 0.000 0.436 99 V N 0.749 120.393 119.914 -0.450 0.000 2.287 99 V HA -0.246 3.876 4.120 0.004 0.000 0.248 99 V C 2.301 178.172 176.094 -0.371 0.000 1.053 99 V CA 1.941 63.700 62.300 -0.901 0.000 1.027 99 V CB -0.697 30.410 31.823 -1.193 0.000 0.646 99 V HN 0.462 nan 8.190 nan 0.000 0.447 100 V N -1.580 118.273 119.914 -0.102 0.000 3.305 100 V HA -0.018 4.105 4.120 0.004 0.000 0.269 100 V C 2.056 178.176 176.094 0.043 0.000 1.157 100 V CA 1.296 63.601 62.300 0.009 0.000 1.157 100 V CB -1.013 30.900 31.823 0.150 0.000 0.772 100 V HN 0.414 nan 8.190 nan 0.000 0.498 101 R N 0.417 120.964 120.500 0.078 0.000 2.323 101 R HA 0.137 4.479 4.340 0.004 0.000 0.198 101 R C 0.078 176.409 176.300 0.052 0.000 0.988 101 R CA 0.153 56.303 56.100 0.084 0.000 1.041 101 R CB -0.101 30.274 30.300 0.124 0.000 0.926 101 R HN 0.565 nan 8.270 nan 0.000 0.476 102 D N -0.636 119.783 120.400 0.032 0.000 2.388 102 D HA 0.130 4.772 4.640 0.004 0.000 0.254 102 D C -1.453 174.841 176.300 -0.010 0.000 1.111 102 D CA -2.087 51.934 54.000 0.036 0.000 0.993 102 D CB 0.984 41.834 40.800 0.084 0.000 1.118 102 D HN -0.279 nan 8.370 nan 0.000 0.502 103 P HA -0.204 nan 4.420 nan 0.000 0.218 103 P C 0.736 178.009 177.300 -0.045 0.000 1.154 103 P CA 1.657 64.740 63.100 -0.027 0.000 0.872 103 P CB 0.206 31.891 31.700 -0.026 0.000 0.790 104 Q N -1.590 118.173 119.800 -0.062 0.000 2.378 104 Q HA 0.131 4.473 4.340 0.004 0.000 0.205 104 Q C 1.437 177.364 176.000 -0.121 0.000 0.954 104 Q CA 0.561 56.316 55.803 -0.080 0.000 0.901 104 Q CB -0.301 28.386 28.738 -0.085 0.000 0.981 104 Q HN 0.247 nan 8.270 nan 0.000 0.483 105 G N 1.623 110.347 108.800 -0.126 0.000 2.550 105 G HA2 -0.378 3.584 3.960 0.004 0.000 0.277 105 G HA3 -0.378 3.584 3.960 0.004 0.000 0.277 105 G C 0.510 175.266 174.900 -0.240 0.000 1.190 105 G CA 0.137 45.138 45.100 -0.166 0.000 0.971 105 G HN 0.322 nan 8.290 nan 0.000 0.559 106 I N 1.751 122.063 120.570 -0.429 0.000 2.700 106 I HA 0.034 4.207 4.170 0.004 0.000 0.261 106 I C 2.575 178.371 176.117 -0.534 0.000 1.219 106 I CA 1.746 62.647 61.300 -0.665 0.000 1.463 106 I CB -0.252 36.939 38.000 -1.348 0.000 1.092 106 I HN 0.479 nan 8.210 nan 0.000 0.452 107 R N 0.110 120.390 120.500 -0.366 0.000 2.316 107 R HA 0.051 4.393 4.340 0.004 0.000 0.202 107 R C 2.237 178.552 176.300 0.026 0.000 1.029 107 R CA 0.700 56.784 56.100 -0.027 0.000 1.018 107 R CB -0.370 29.943 30.300 0.022 0.000 0.888 107 R HN 0.430 nan 8.270 nan 0.000 0.471 108 A N 0.856 123.618 122.820 -0.096 0.000 1.986 108 A HA -0.146 4.177 4.320 0.004 0.000 0.220 108 A C 0.412 177.891 177.584 -0.175 0.000 1.171 108 A CA 0.750 52.645 52.037 -0.237 0.000 0.640 108 A CB -0.227 18.434 19.000 -0.564 0.000 0.811 108 A HN 0.306 nan 8.150 nan 0.000 0.451 109 W N 0.129 121.432 121.300 0.006 0.000 2.332 109 W HA 0.376 5.038 4.660 0.004 0.000 0.306 109 W C 0.706 177.313 176.519 0.146 0.000 1.149 109 W CA -0.767 56.631 57.345 0.088 0.000 1.271 109 W CB 1.055 30.584 29.460 0.114 0.000 1.243 109 W HN 0.001 nan 8.180 nan 0.000 0.459 110 V N 3.808 123.896 119.914 0.291 0.000 2.490 110 V HA -0.324 3.798 4.120 0.004 0.000 0.250 110 V C 2.293 178.505 176.094 0.196 0.000 1.061 110 V CA 2.493 64.916 62.300 0.205 0.000 1.064 110 V CB -0.996 30.904 31.823 0.127 0.000 0.670 110 V HN 0.723 nan 8.190 nan 0.000 0.461 111 A N -0.993 121.968 122.820 0.235 0.000 1.972 111 A HA -0.273 4.049 4.320 0.004 0.000 0.219 111 A C 1.933 179.581 177.584 0.108 0.000 1.169 111 A CA 1.794 53.920 52.037 0.148 0.000 0.635 111 A CB -0.818 18.306 19.000 0.206 0.000 0.810 111 A HN 0.760 nan 8.150 nan 0.000 0.446 112 W N 0.664 122.004 121.300 0.067 0.000 2.381 112 W HA -0.163 4.500 4.660 0.004 0.000 0.301 112 W C 2.246 178.748 176.519 -0.029 0.000 1.205 112 W CA 1.873 59.220 57.345 0.003 0.000 1.285 112 W CB -0.114 29.360 29.460 0.024 0.000 1.133 112 W HN 0.245 nan 8.180 nan 0.000 0.521 113 R N 0.259 120.869 120.500 0.182 0.000 2.081 113 R HA -0.186 4.157 4.340 0.004 0.000 0.235 113 R C 2.004 178.185 176.300 -0.198 0.000 1.131 113 R CA 1.959 58.048 56.100 -0.018 0.000 0.960 113 R CB -0.714 29.667 30.300 0.135 0.000 0.856 113 R HN 0.189 nan 8.270 nan 0.000 0.436 114 N N 0.234 118.844 118.700 -0.151 0.000 2.080 114 N HA -0.108 4.634 4.740 0.004 0.000 0.189 114 N C 1.281 176.576 175.510 -0.358 0.000 1.036 114 N CA 1.270 54.193 53.050 -0.212 0.000 0.846 114 N CB -0.016 38.370 38.487 -0.169 0.000 1.015 114 N HN 0.197 nan 8.380 nan 0.000 0.423 115 R N -0.802 119.408 120.500 -0.484 0.000 2.397 115 R HA 0.350 4.693 4.340 0.004 0.000 0.241 115 R C 0.831 176.810 176.300 -0.536 0.000 0.914 115 R CA 0.096 55.784 56.100 -0.687 0.000 1.071 115 R CB -0.286 29.137 30.300 -1.461 0.000 1.116 115 R HN 0.278 nan 8.270 nan 0.000 0.524 116 c N -0.170 118.056 118.600 -0.623 0.000 3.054 116 c HA 0.180 4.752 4.570 0.004 0.000 0.527 116 c C 1.153 174.716 174.090 -0.879 0.000 1.347 116 c CA -0.390 55.520 56.329 -0.698 0.000 2.453 116 c CB 0.172 42.120 42.510 -0.937 0.000 3.406 116 c HN 0.414 nan 8.230 nan 0.000 0.562 117 Q N 2.192 121.242 119.800 -1.249 0.000 2.274 117 Q HA 0.052 4.395 4.340 0.004 0.000 0.280 117 Q C -0.049 175.697 176.000 -0.423 0.000 1.047 117 Q CA 0.894 56.100 55.803 -0.994 0.000 0.907 117 Q CB -0.129 28.127 28.738 -0.803 0.000 1.171 117 Q HN 0.657 nan 8.270 nan 0.000 0.381 118 N N 1.678 120.233 118.700 -0.241 0.000 2.714 118 N HA -0.220 4.523 4.740 0.004 0.000 0.250 118 N C -1.070 174.370 175.510 -0.117 0.000 1.117 118 N CA 0.491 53.466 53.050 -0.124 0.000 0.719 118 N CB -0.326 38.102 38.487 -0.098 0.000 1.081 118 N HN 0.528 nan 8.380 nan 0.000 0.557 119 R N 0.442 120.861 120.500 -0.135 0.000 2.828 119 R HA 0.292 4.635 4.340 0.004 0.000 0.264 119 R C -0.459 175.827 176.300 -0.023 0.000 1.022 119 R CA -0.732 55.317 56.100 -0.085 0.000 1.021 119 R CB 0.620 30.857 30.300 -0.105 0.000 1.163 119 R HN 0.009 nan 8.270 nan 0.000 0.494 120 D N 1.954 122.355 120.400 0.001 0.000 2.402 120 D HA 0.064 4.707 4.640 0.004 0.000 0.235 120 D C 0.889 177.229 176.300 0.067 0.000 1.226 120 D CA -0.159 53.855 54.000 0.022 0.000 0.918 120 D CB 0.757 41.558 40.800 0.002 0.000 1.043 120 D HN 0.341 nan 8.370 nan 0.000 0.506 121 V N 1.949 121.940 119.914 0.127 0.000 3.647 121 V HA 0.190 4.312 4.120 0.004 0.000 0.279 121 V C 2.006 178.245 176.094 0.240 0.000 1.314 121 V CA -0.032 62.442 62.300 0.289 0.000 1.125 121 V CB -0.412 31.616 31.823 0.341 0.000 0.907 121 V HN 0.289 nan 8.190 nan 0.000 0.434 122 R N 1.838 122.403 120.500 0.109 0.000 2.117 122 R HA -0.249 4.093 4.340 0.004 0.000 0.243 122 R C 2.469 178.794 176.300 0.042 0.000 1.143 122 R CA 2.328 58.475 56.100 0.079 0.000 0.968 122 R CB -0.437 29.888 30.300 0.041 0.000 0.863 122 R HN 0.896 nan 8.270 nan 0.000 0.444 123 Q N -0.368 119.395 119.800 -0.060 0.000 2.197 123 Q HA -0.236 4.107 4.340 0.004 0.000 0.207 123 Q C 1.258 177.172 176.000 -0.143 0.000 0.984 123 Q CA 1.839 57.548 55.803 -0.157 0.000 0.869 123 Q CB -0.568 27.998 28.738 -0.286 0.000 0.906 123 Q HN 0.427 nan 8.270 nan 0.000 0.426 124 Y N 1.116 121.469 120.300 0.089 0.000 2.333 124 Y HA -0.092 4.460 4.550 0.003 0.000 0.290 124 Y C 2.267 178.212 175.900 0.074 0.000 1.144 124 Y CA 1.230 59.393 58.100 0.105 0.000 1.228 124 Y CB 0.119 38.666 38.460 0.145 0.000 0.985 124 Y HN 0.260 nan 8.280 nan 0.000 0.542 125 V N -3.600 116.424 119.914 0.184 0.000 3.528 125 V HA 0.202 4.324 4.120 0.004 0.000 0.294 125 V C 0.346 176.482 176.094 0.070 0.000 1.404 125 V CA -0.382 61.989 62.300 0.118 0.000 1.065 125 V CB -0.191 31.701 31.823 0.116 0.000 0.904 125 V HN -0.028 nan 8.190 nan 0.000 0.435 126 Q N 2.001 121.833 119.800 0.053 0.000 2.274 126 Q HA 0.348 4.690 4.340 0.004 0.000 0.280 126 Q C 1.456 177.472 176.000 0.026 0.000 1.047 126 Q CA 1.396 57.218 55.803 0.031 0.000 0.907 126 Q CB 0.511 29.256 28.738 0.013 0.000 1.171 126 Q HN 0.989 nan 8.270 nan 0.000 0.381 127 G N 1.893 110.707 108.800 0.023 0.000 2.184 127 G HA2 -0.331 3.631 3.960 0.004 0.000 0.264 127 G HA3 -0.331 3.631 3.960 0.004 0.000 0.264 127 G C 0.773 175.684 174.900 0.019 0.000 0.975 127 G CA 0.255 45.367 45.100 0.018 0.000 0.642 127 G HN 0.668 nan 8.290 nan 0.000 0.536 128 c N 0.660 119.275 118.600 0.024 0.000 2.562 128 c HA 0.524 5.096 4.570 0.004 0.000 0.266 128 c C 2.327 176.429 174.090 0.019 0.000 1.382 128 c CA 0.596 56.937 56.329 0.021 0.000 1.742 128 c CB -1.010 41.514 42.510 0.023 0.000 1.812 128 c HN 2.084 nan 8.230 nan 0.000 0.559 129 G N 1.207 110.019 108.800 0.021 0.000 2.176 129 G HA2 -0.155 3.808 3.960 0.004 0.000 0.252 129 G HA3 -0.155 3.808 3.960 0.004 0.000 0.252 129 G C 0.035 174.947 174.900 0.021 0.000 1.024 129 G CA 0.590 45.702 45.100 0.019 0.000 0.755 129 G HN 0.938 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.931 119.914 0.028 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.319 62.300 0.032 0.000 1.235 130 V CB 0.000 31.845 31.823 0.037 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556