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 1slh_1_B DATA FIRST_RESID 3 DATA SEQUENCE TTLAIVRLDP GLPLPSRAHD GDAGVDLYSA EDVELAPGRR ALVRTGVAVA DATA SEQUENCE VPFGMVGLVH PRSGLATRVG LSIVNSPGTI DAGYRGEIKV ALINLDPAAP DATA SEQUENCE IVVHRGDRIA QLLVQRVELV ELVEVSSFDE AGLASTSRGD 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.709 174.700 0.014 0.000 1.109 3 T CA 0.000 62.109 62.100 0.016 0.000 1.349 3 T CB 0.000 68.877 68.868 0.016 0.000 0.612 4 T N 0.735 115.298 114.554 0.016 0.000 2.925 4 T HA 0.798 5.148 4.350 -0.000 0.000 0.285 4 T C -0.617 174.093 174.700 0.017 0.000 1.021 4 T CA -1.061 61.047 62.100 0.015 0.000 1.042 4 T CB 1.837 70.712 68.868 0.013 0.000 1.037 4 T HN 0.778 nan 8.240 nan 0.000 0.481 5 L N 2.390 123.622 121.223 0.016 0.000 2.343 5 L HA 0.754 5.094 4.340 -0.000 0.000 0.278 5 L C -0.038 176.842 176.870 0.016 0.000 0.996 5 L CA -0.740 54.111 54.840 0.018 0.000 0.831 5 L CB 0.942 43.012 42.059 0.018 0.000 1.232 5 L HN 1.030 nan 8.230 nan 0.000 0.413 6 A N 6.407 129.237 122.820 0.016 0.000 2.404 6 A HA 0.511 4.830 4.320 -0.000 0.000 0.273 6 A C -0.384 177.207 177.584 0.010 0.000 1.144 6 A CA -0.084 51.960 52.037 0.011 0.000 0.806 6 A CB -0.110 18.896 19.000 0.009 0.000 1.080 6 A HN 0.810 nan 8.150 nan 0.000 0.509 7 I N 3.181 123.756 120.570 0.008 0.000 2.608 7 I HA 0.552 4.721 4.170 -0.000 0.000 0.295 7 I C -1.234 174.883 176.117 0.000 0.000 1.049 7 I CA -0.830 60.475 61.300 0.008 0.000 1.063 7 I CB 2.107 40.116 38.000 0.015 0.000 1.248 7 I HN 0.334 nan 8.210 nan 0.000 0.424 8 V N 7.493 127.405 119.914 -0.004 0.000 2.409 8 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 8 V C 0.120 176.209 176.094 -0.008 0.000 1.020 8 V CA -0.674 61.620 62.300 -0.010 0.000 0.848 8 V CB 1.602 33.413 31.823 -0.020 0.000 0.990 8 V HN 0.636 nan 8.190 nan 0.000 0.430 9 R N 4.468 124.961 120.500 -0.011 0.000 2.419 9 R HA 0.323 4.663 4.340 -0.000 0.000 0.305 9 R C 1.048 177.340 176.300 -0.014 0.000 1.242 9 R CA -0.238 55.854 56.100 -0.014 0.000 1.105 9 R CB 0.311 30.597 30.300 -0.025 0.000 1.116 9 R HN 0.707 nan 8.270 nan 0.000 0.523 10 L N 0.367 121.584 121.223 -0.010 0.000 2.043 10 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 10 L C 1.037 177.901 176.870 -0.010 0.000 1.075 10 L CA 1.395 56.229 54.840 -0.010 0.000 0.752 10 L CB -0.149 41.907 42.059 -0.005 0.000 0.891 10 L HN 0.490 nan 8.230 nan 0.000 0.432 11 D N 0.084 120.479 120.400 -0.009 0.000 2.427 11 D HA 0.138 4.777 4.640 -0.000 0.000 0.226 11 D C -1.711 174.572 176.300 -0.028 0.000 1.076 11 D CA -1.954 52.038 54.000 -0.013 0.000 0.849 11 D CB 1.788 42.584 40.800 -0.006 0.000 1.052 11 D HN -0.014 nan 8.370 nan 0.000 0.515 12 P HA 0.041 nan 4.420 nan 0.000 0.237 12 P C 1.143 178.412 177.300 -0.052 0.000 1.178 12 P CA 0.179 63.256 63.100 -0.038 0.000 0.766 12 P CB 0.367 32.050 31.700 -0.029 0.000 0.876 13 G N -0.070 108.701 108.800 -0.049 0.000 2.650 13 G HA2 0.052 4.011 3.960 -0.000 0.000 0.214 13 G HA3 0.052 4.011 3.960 -0.000 0.000 0.214 13 G C 0.675 175.518 174.900 -0.095 0.000 1.136 13 G CA 0.037 45.103 45.100 -0.057 0.000 0.789 13 G HN 0.225 nan 8.290 nan 0.000 0.536 14 L N 0.885 122.031 121.223 -0.128 0.000 2.343 14 L HA 0.388 4.727 4.340 -0.000 0.000 0.275 14 L C -2.110 174.569 176.870 -0.318 0.000 1.056 14 L CA -2.237 52.452 54.840 -0.253 0.000 0.804 14 L CB 1.788 43.712 42.059 -0.224 0.000 1.203 14 L HN -0.131 nan 8.230 nan 0.000 0.440 15 P HA 0.089 nan 4.420 nan 0.000 0.272 15 P C -0.736 176.389 177.300 -0.291 0.000 1.240 15 P CA -0.595 62.281 63.100 -0.375 0.000 0.791 15 P CB 0.534 31.990 31.700 -0.407 0.000 0.978 16 L N 3.253 124.404 121.223 -0.119 0.000 2.367 16 L HA 0.341 4.680 4.340 -0.000 0.000 0.275 16 L C -2.183 174.721 176.870 0.056 0.000 1.129 16 L CA -1.724 53.097 54.840 -0.032 0.000 0.839 16 L CB -0.436 41.614 42.059 -0.015 0.000 1.133 16 L HN 0.296 nan 8.230 nan 0.000 0.453 17 P HA 0.210 nan 4.420 nan 0.000 0.267 17 P C -1.357 176.002 177.300 0.099 0.000 1.200 17 P CA -0.075 63.138 63.100 0.189 0.000 0.772 17 P CB 0.785 32.572 31.700 0.145 0.000 0.855 18 S N 1.377 117.130 115.700 0.088 0.000 2.607 18 S HA 0.529 4.999 4.470 -0.000 0.000 0.273 18 S C -0.961 173.648 174.600 0.014 0.000 1.148 18 S CA -1.109 57.115 58.200 0.040 0.000 0.833 18 S CB 1.615 64.835 63.200 0.034 0.000 1.130 18 S HN 0.338 nan 8.310 nan 0.000 0.470 19 R N 0.719 121.219 120.500 -0.001 0.000 2.202 19 R HA 0.602 4.942 4.340 -0.000 0.000 0.334 19 R C 1.321 177.591 176.300 -0.050 0.000 1.036 19 R CA 0.176 56.269 56.100 -0.012 0.000 0.878 19 R CB 0.716 31.018 30.300 0.002 0.000 1.067 19 R HN 0.879 nan 8.270 nan 0.000 0.457 20 A N 4.090 126.854 122.820 -0.095 0.000 1.877 20 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 20 A C 0.069 177.375 177.584 -0.463 0.000 1.186 20 A CA 1.290 53.154 52.037 -0.288 0.000 0.620 20 A CB -0.289 18.510 19.000 -0.334 0.000 0.822 20 A HN 0.835 nan 8.150 nan 0.000 0.443 21 H N -2.699 116.373 119.070 0.004 0.000 2.865 21 H HA 0.341 4.897 4.556 -0.000 0.000 0.372 21 H C -0.000 175.329 175.328 0.003 0.000 1.173 21 H CA -0.696 55.355 56.048 0.004 0.000 1.147 21 H CB 1.110 30.873 29.762 0.003 0.000 1.805 21 H HN 0.055 nan 8.280 nan 0.000 0.553 22 D N 1.637 122.120 120.400 0.138 0.000 2.158 22 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 22 D C 1.712 178.045 176.300 0.056 0.000 0.995 22 D CA 1.879 55.922 54.000 0.071 0.000 0.846 22 D CB -0.121 40.710 40.800 0.053 0.000 0.941 22 D HN 0.810 nan 8.370 nan 0.000 0.456 23 G N 0.094 108.930 108.800 0.061 0.000 3.126 23 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.224 23 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.224 23 G C 0.069 174.992 174.900 0.038 0.000 1.142 23 G CA -0.308 44.814 45.100 0.037 0.000 0.759 23 G HN 0.003 nan 8.290 nan 0.000 0.550 24 D N 0.954 121.394 120.400 0.066 0.000 2.583 24 D HA 0.225 4.865 4.640 -0.000 0.000 0.232 24 D C 1.582 177.899 176.300 0.028 0.000 1.128 24 D CA 0.554 54.591 54.000 0.062 0.000 0.859 24 D CB 1.450 42.310 40.800 0.101 0.000 1.169 24 D HN 0.112 nan 8.370 nan 0.000 0.481 25 A N 2.880 125.710 122.820 0.016 0.000 1.908 25 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 25 A C 1.215 178.780 177.584 -0.033 0.000 1.181 25 A CA 1.841 53.874 52.037 -0.006 0.000 0.627 25 A CB -0.311 18.687 19.000 -0.004 0.000 0.818 25 A HN 0.592 nan 8.150 nan 0.000 0.445 26 G N -2.480 106.298 108.800 -0.037 0.000 3.086 26 G HA2 0.540 4.500 3.960 -0.000 0.000 0.282 26 G HA3 0.540 4.500 3.960 -0.000 0.000 0.282 26 G C -0.927 173.955 174.900 -0.030 0.000 1.343 26 G CA 0.190 45.257 45.100 -0.056 0.000 0.895 26 G HN 1.087 nan 8.290 nan 0.000 0.557 27 V N -1.787 118.107 119.914 -0.034 0.000 2.656 27 V HA 0.596 4.715 4.120 -0.000 0.000 0.307 27 V C -1.308 174.766 176.094 -0.033 0.000 1.051 27 V CA -1.189 61.100 62.300 -0.018 0.000 0.893 27 V CB 1.730 33.557 31.823 0.006 0.000 0.999 27 V HN 0.457 nan 8.190 nan 0.000 0.426 28 D N 4.067 124.432 120.400 -0.058 0.000 2.425 28 D HA 0.462 5.101 4.640 -0.000 0.000 0.247 28 D C -0.051 176.161 176.300 -0.146 0.000 1.147 28 D CA 0.449 54.372 54.000 -0.128 0.000 0.879 28 D CB 1.276 41.948 40.800 -0.212 0.000 1.179 28 D HN 0.605 nan 8.370 nan 0.000 0.456 29 L N 2.234 123.381 121.223 -0.126 0.000 2.360 29 L HA 0.374 4.714 4.340 -0.000 0.000 0.271 29 L C -0.247 176.542 176.870 -0.135 0.000 1.057 29 L CA -0.930 53.896 54.840 -0.023 0.000 0.803 29 L CB 0.573 42.648 42.059 0.026 0.000 1.207 29 L HN 0.296 nan 8.230 nan 0.000 0.445 30 Y N -0.262 120.045 120.300 0.013 0.000 2.519 30 Y HA 0.325 4.875 4.550 -0.000 0.000 0.324 30 Y C 0.546 176.456 175.900 0.016 0.000 1.214 30 Y CA -0.718 57.391 58.100 0.015 0.000 1.260 30 Y CB 1.569 40.038 38.460 0.015 0.000 1.311 30 Y HN 0.410 nan 8.280 nan 0.000 0.505 31 S N 0.176 115.983 115.700 0.177 0.000 2.457 31 S HA 0.550 5.020 4.470 -0.000 0.000 0.289 31 S C 0.585 175.253 174.600 0.114 0.000 1.163 31 S CA -0.196 58.068 58.200 0.108 0.000 1.078 31 S CB 0.573 63.814 63.200 0.068 0.000 0.987 31 S HN 0.798 nan 8.310 nan 0.000 0.482 32 A N 4.022 126.891 122.820 0.082 0.000 2.218 32 A HA 0.253 4.573 4.320 -0.000 0.000 0.209 32 A C 0.598 178.213 177.584 0.050 0.000 1.168 32 A CA 0.212 52.286 52.037 0.061 0.000 0.804 32 A CB -0.185 18.843 19.000 0.046 0.000 0.834 32 A HN 0.894 nan 8.150 nan 0.000 0.482 33 E N -0.627 119.603 120.200 0.050 0.000 2.392 33 E HA 0.443 4.793 4.350 -0.000 0.000 0.269 33 E C -1.849 174.777 176.600 0.043 0.000 0.924 33 E CA -1.076 55.350 56.400 0.042 0.000 0.784 33 E CB 1.040 30.758 29.700 0.031 0.000 1.292 33 E HN 0.033 nan 8.360 nan 0.000 0.447 34 D N 1.226 121.653 120.400 0.044 0.000 2.280 34 D HA 0.372 5.012 4.640 -0.000 0.000 0.243 34 D C -0.696 175.614 176.300 0.016 0.000 1.129 34 D CA -0.169 53.858 54.000 0.046 0.000 0.848 34 D CB 1.945 42.794 40.800 0.081 0.000 1.107 34 D HN 0.179 nan 8.370 nan 0.000 0.471 35 V N 1.862 121.766 119.914 -0.017 0.000 3.007 35 V HA 0.365 4.485 4.120 -0.000 0.000 0.311 35 V C -0.303 175.763 176.094 -0.047 0.000 1.120 35 V CA -0.892 61.395 62.300 -0.022 0.000 0.980 35 V CB 2.817 34.628 31.823 -0.020 0.000 1.033 35 V HN 0.439 nan 8.190 nan 0.000 0.429 36 E N 2.411 122.593 120.200 -0.030 0.000 2.224 36 E HA 0.653 5.003 4.350 -0.000 0.000 0.265 36 E C -1.889 174.697 176.600 -0.024 0.000 0.878 36 E CA -0.616 55.763 56.400 -0.034 0.000 0.759 36 E CB 1.792 31.482 29.700 -0.017 0.000 1.164 36 E HN 0.617 nan 8.360 nan 0.000 0.414 37 L N 3.336 124.542 121.223 -0.029 0.000 2.305 37 L HA 0.625 4.964 4.340 -0.000 0.000 0.284 37 L C 0.222 177.082 176.870 -0.016 0.000 1.013 37 L CA -0.777 54.051 54.840 -0.020 0.000 0.819 37 L CB 1.635 43.680 42.059 -0.023 0.000 1.227 37 L HN 0.565 nan 8.230 nan 0.000 0.417 38 A N 4.781 127.595 122.820 -0.011 0.000 2.313 38 A HA 0.590 4.910 4.320 -0.000 0.000 0.261 38 A C -2.368 175.211 177.584 -0.008 0.000 1.090 38 A CA -1.410 50.622 52.037 -0.008 0.000 0.807 38 A CB -0.204 18.793 19.000 -0.005 0.000 1.055 38 A HN 0.463 nan 8.150 nan 0.000 0.492 39 P HA 0.212 nan 4.420 nan 0.000 0.258 39 P C 0.850 178.146 177.300 -0.007 0.000 1.187 39 P CA 2.235 65.331 63.100 -0.007 0.000 0.767 39 P CB 0.364 32.061 31.700 -0.005 0.000 0.770 40 G N 2.582 111.378 108.800 -0.008 0.000 2.175 40 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 40 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 40 G C 0.219 175.115 174.900 -0.007 0.000 0.982 40 G CA -0.473 44.622 45.100 -0.007 0.000 0.641 40 G HN 0.509 nan 8.290 nan 0.000 0.527 41 R N 0.206 120.702 120.500 -0.008 0.000 2.598 41 R HA 0.694 5.034 4.340 -0.000 0.000 0.279 41 R C 0.847 177.142 176.300 -0.009 0.000 0.984 41 R CA -0.582 55.514 56.100 -0.007 0.000 0.999 41 R CB 1.033 31.329 30.300 -0.007 0.000 1.114 41 R HN 0.565 nan 8.270 nan 0.000 0.493 42 R N 0.215 120.710 120.500 -0.008 0.000 2.893 42 R HA 0.888 5.228 4.340 -0.000 0.000 0.245 42 R C -1.240 175.056 176.300 -0.006 0.000 1.192 42 R CA -1.054 55.041 56.100 -0.008 0.000 1.077 42 R CB 1.480 31.776 30.300 -0.007 0.000 1.253 42 R HN 0.575 nan 8.270 nan 0.000 0.505 43 A N 0.513 123.330 122.820 -0.005 0.000 2.583 43 A HA 0.379 4.698 4.320 -0.000 0.000 0.298 43 A C -1.995 175.589 177.584 0.000 0.000 1.055 43 A CA -0.769 51.267 52.037 -0.002 0.000 0.714 43 A CB 1.690 20.688 19.000 -0.005 0.000 1.277 43 A HN 0.523 nan 8.150 nan 0.000 0.406 44 L N 2.945 124.171 121.223 0.005 0.000 2.259 44 L HA 0.614 4.954 4.340 -0.000 0.000 0.288 44 L C -0.632 176.247 176.870 0.015 0.000 1.051 44 L CA -0.148 54.697 54.840 0.009 0.000 0.824 44 L CB 0.882 42.948 42.059 0.012 0.000 1.206 44 L HN 0.500 nan 8.230 nan 0.000 0.429 45 V N 5.573 125.497 119.914 0.016 0.000 2.481 45 V HA 0.496 4.615 4.120 -0.000 0.000 0.286 45 V C 0.518 176.632 176.094 0.034 0.000 1.042 45 V CA -0.806 61.507 62.300 0.022 0.000 0.928 45 V CB 1.433 33.266 31.823 0.018 0.000 0.986 45 V HN 0.629 nan 8.190 nan 0.000 0.462 46 R N 1.726 122.249 120.500 0.038 0.000 2.441 46 R HA 0.392 4.732 4.340 -0.000 0.000 0.284 46 R C 0.984 177.317 176.300 0.056 0.000 1.070 46 R CA 0.182 56.310 56.100 0.047 0.000 1.047 46 R CB 0.811 31.136 30.300 0.042 0.000 1.016 46 R HN 0.909 nan 8.270 nan 0.000 0.477 47 T N -1.614 112.979 114.554 0.065 0.000 3.054 47 T HA 0.180 4.530 4.350 -0.000 0.000 0.255 47 T C 1.295 176.044 174.700 0.081 0.000 1.035 47 T CA 0.130 62.279 62.100 0.083 0.000 0.941 47 T CB 0.539 69.459 68.868 0.086 0.000 1.026 47 T HN 0.812 nan 8.240 nan 0.000 0.533 48 G N 1.177 110.011 108.800 0.056 0.000 2.155 48 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.257 48 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.257 48 G C 0.135 175.052 174.900 0.029 0.000 0.983 48 G CA 0.507 45.628 45.100 0.035 0.000 0.676 48 G HN 1.635 nan 8.290 nan 0.000 0.528 49 V N -3.866 116.074 119.914 0.043 0.000 3.007 49 V HA 1.017 5.137 4.120 -0.000 0.000 0.311 49 V C -0.099 176.014 176.094 0.032 0.000 1.120 49 V CA -0.560 61.761 62.300 0.035 0.000 0.980 49 V CB 1.950 33.804 31.823 0.051 0.000 1.033 49 V HN 1.876 nan 8.190 nan 0.000 0.429 50 A N 2.397 125.222 122.820 0.009 0.000 2.414 50 A HA 1.000 5.320 4.320 -0.000 0.000 0.306 50 A C -0.505 177.077 177.584 -0.002 0.000 1.054 50 A CA -0.176 51.851 52.037 -0.017 0.000 0.724 50 A CB 1.909 20.865 19.000 -0.073 0.000 1.267 50 A HN 2.384 nan 8.150 nan 0.000 0.418 51 V N -1.901 118.021 119.914 0.014 0.000 3.126 51 V HA 0.967 5.087 4.120 -0.000 0.000 0.314 51 V C 0.019 176.127 176.094 0.024 0.000 1.138 51 V CA -0.394 61.922 62.300 0.026 0.000 1.034 51 V CB 1.784 33.635 31.823 0.047 0.000 1.075 51 V HN 1.888 nan 8.190 nan 0.000 0.442 52 A N 1.818 124.655 122.820 0.028 0.000 3.064 52 A HA 0.688 5.007 4.320 -0.000 0.000 0.339 52 A C -0.228 177.384 177.584 0.048 0.000 1.078 52 A CA -0.450 51.608 52.037 0.035 0.000 0.869 52 A CB 0.027 19.041 19.000 0.023 0.000 1.067 52 A HN 1.131 nan 8.150 nan 0.000 0.480 53 V N 2.839 122.788 119.914 0.058 0.000 2.557 53 V HA 0.033 4.153 4.120 -0.000 0.000 0.301 53 V C -1.870 174.261 176.094 0.061 0.000 1.026 53 V CA -0.311 62.019 62.300 0.051 0.000 1.137 53 V CB 0.343 32.195 31.823 0.048 0.000 0.917 53 V HN 0.631 nan 8.190 nan 0.000 0.484 54 P HA -0.001 nan 4.420 nan 0.000 0.267 54 P C -0.324 177.036 177.300 0.100 0.000 1.200 54 P CA -0.170 62.980 63.100 0.084 0.000 0.772 54 P CB 0.286 32.023 31.700 0.062 0.000 0.855 55 F N 2.302 122.261 119.950 0.016 0.000 2.563 55 F HA 0.304 4.830 4.527 -0.001 0.000 0.363 55 F C 1.588 177.397 175.800 0.014 0.000 1.123 55 F CA 1.928 59.938 58.000 0.016 0.000 1.307 55 F CB -0.097 38.911 39.000 0.014 0.000 1.115 55 F HN 0.652 nan 8.300 nan 0.000 0.592 56 G N 4.591 113.039 108.800 -0.586 0.000 2.176 56 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 56 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 56 G C -0.112 174.687 174.900 -0.168 0.000 0.979 56 G CA 0.277 45.183 45.100 -0.324 0.000 0.641 56 G HN 0.644 nan 8.290 nan 0.000 0.530 57 M N -0.962 118.555 119.600 -0.138 0.000 2.775 57 M HA 0.810 5.290 4.480 -0.000 0.000 0.296 57 M C -0.762 175.498 176.300 -0.067 0.000 1.248 57 M CA -1.114 54.142 55.300 -0.072 0.000 0.800 57 M CB 2.752 35.336 32.600 -0.027 0.000 1.765 57 M HN 0.322 nan 8.290 nan 0.000 0.472 58 V N 0.078 119.968 119.914 -0.039 0.000 2.932 58 V HA 0.818 4.937 4.120 -0.000 0.000 0.307 58 V C -0.908 175.178 176.094 -0.014 0.000 1.147 58 V CA -0.300 61.983 62.300 -0.027 0.000 0.951 58 V CB 2.257 34.061 31.823 -0.032 0.000 1.031 58 V HN 0.914 nan 8.190 nan 0.000 0.426 59 G N 5.126 113.924 108.800 -0.003 0.000 2.377 59 G HA2 0.664 4.624 3.960 -0.000 0.000 0.299 59 G HA3 0.664 4.624 3.960 -0.000 0.000 0.299 59 G C -1.291 173.604 174.900 -0.009 0.000 1.150 59 G CA -0.530 44.568 45.100 -0.005 0.000 0.847 59 G HN 0.789 nan 8.290 nan 0.000 0.501 60 L N 1.774 122.980 121.223 -0.030 0.000 2.409 60 L HA 0.370 4.710 4.340 -0.000 0.000 0.272 60 L C -0.496 176.359 176.870 -0.025 0.000 0.980 60 L CA -0.998 53.845 54.840 0.004 0.000 0.826 60 L CB 2.525 44.614 42.059 0.050 0.000 1.268 60 L HN 0.207 nan 8.230 nan 0.000 0.407 61 V N 2.416 122.376 119.914 0.077 0.000 2.364 61 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 61 V C -0.160 176.080 176.094 0.243 0.000 1.036 61 V CA -0.372 61.977 62.300 0.082 0.000 0.880 61 V CB 0.681 32.532 31.823 0.046 0.000 0.991 61 V HN 0.644 nan 8.190 nan 0.000 0.460 62 H N 4.959 124.021 119.070 -0.014 0.000 2.573 62 H HA 0.436 4.992 4.556 -0.000 0.000 0.351 62 H C -2.509 172.808 175.328 -0.018 0.000 1.163 62 H CA -2.382 53.657 56.048 -0.015 0.000 1.205 62 H CB 2.539 32.294 29.762 -0.013 0.000 1.605 62 H HN 0.414 nan 8.280 nan 0.000 0.525 63 P HA 0.127 nan 4.420 nan 0.000 0.279 63 P C -0.566 176.755 177.300 0.035 0.000 1.239 63 P CA -0.436 62.684 63.100 0.034 0.000 0.789 63 P CB 0.851 32.552 31.700 0.002 0.000 0.933 64 R N 1.115 121.623 120.500 0.014 0.000 2.389 64 R HA 0.142 4.482 4.340 -0.000 0.000 0.295 64 R C 1.451 177.753 176.300 0.003 0.000 1.075 64 R CA 0.002 56.106 56.100 0.007 0.000 1.005 64 R CB 0.376 30.668 30.300 -0.013 0.000 0.987 64 R HN 0.555 nan 8.270 nan 0.000 0.452 65 S N 2.020 117.724 115.700 0.007 0.000 2.406 65 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 65 S C 1.958 176.557 174.600 -0.001 0.000 1.020 65 S CA 0.755 58.956 58.200 0.002 0.000 0.965 65 S CB -0.145 63.057 63.200 0.004 0.000 0.798 65 S HN 0.767 nan 8.310 nan 0.000 0.488 66 G N 2.374 111.174 108.800 -0.000 0.000 2.459 66 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.217 66 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.217 66 G C 1.451 176.349 174.900 -0.003 0.000 1.183 66 G CA 1.094 46.193 45.100 -0.001 0.000 0.776 66 G HN 0.514 nan 8.290 nan 0.000 0.552 67 L N 0.790 122.010 121.223 -0.006 0.000 2.141 67 L HA 0.007 4.346 4.340 -0.000 0.000 0.209 67 L C 3.403 180.267 176.870 -0.009 0.000 1.094 67 L CA 0.784 55.619 54.840 -0.009 0.000 0.763 67 L CB -0.381 41.669 42.059 -0.014 0.000 0.908 67 L HN 0.306 nan 8.230 nan 0.000 0.437 68 A N -0.299 122.516 122.820 -0.009 0.000 1.908 68 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 68 A C 2.369 179.948 177.584 -0.009 0.000 1.181 68 A CA 2.564 54.595 52.037 -0.010 0.000 0.627 68 A CB -0.819 18.175 19.000 -0.010 0.000 0.818 68 A HN 0.389 nan 8.150 nan 0.000 0.445 69 T N -1.004 113.546 114.554 -0.007 0.000 2.755 69 T HA -0.025 4.324 4.350 -0.000 0.000 0.251 69 T C 2.114 176.811 174.700 -0.004 0.000 1.044 69 T CA 1.218 63.315 62.100 -0.006 0.000 1.154 69 T CB -0.209 68.657 68.868 -0.004 0.000 0.866 69 T HN 0.461 nan 8.240 nan 0.000 0.416 70 R N 0.822 121.320 120.500 -0.003 0.000 2.112 70 R HA -0.096 4.243 4.340 -0.000 0.000 0.242 70 R C 2.267 178.565 176.300 -0.003 0.000 1.137 70 R CA 1.862 57.961 56.100 -0.001 0.000 0.944 70 R CB -0.436 29.865 30.300 0.001 0.000 0.857 70 R HN 0.452 nan 8.270 nan 0.000 0.435 71 V N -4.575 115.335 119.914 -0.005 0.000 3.477 71 V HA 0.489 4.609 4.120 -0.000 0.000 0.297 71 V C 0.786 176.875 176.094 -0.010 0.000 1.433 71 V CA 0.196 62.492 62.300 -0.007 0.000 1.052 71 V CB 0.494 32.311 31.823 -0.009 0.000 0.895 71 V HN 0.437 nan 8.190 nan 0.000 0.438 72 G N 1.176 109.970 108.800 -0.010 0.000 2.176 72 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 72 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 72 G C -0.287 174.605 174.900 -0.013 0.000 1.024 72 G CA 0.455 45.548 45.100 -0.011 0.000 0.755 72 G HN 0.860 nan 8.290 nan 0.000 0.507 73 L N 0.726 121.941 121.223 -0.014 0.000 2.397 73 L HA 0.817 5.157 4.340 -0.000 0.000 0.271 73 L C 0.394 177.255 176.870 -0.015 0.000 1.148 73 L CA 0.801 55.631 54.840 -0.017 0.000 0.825 73 L CB 1.579 43.626 42.059 -0.020 0.000 1.117 73 L HN 0.422 nan 8.230 nan 0.000 0.456 74 S N 3.595 119.286 115.700 -0.015 0.000 2.752 74 S HA 0.699 5.169 4.470 -0.000 0.000 0.284 74 S C -1.276 173.317 174.600 -0.012 0.000 1.189 74 S CA -0.716 57.476 58.200 -0.014 0.000 0.835 74 S CB 0.851 64.041 63.200 -0.016 0.000 1.192 74 S HN 0.503 nan 8.310 nan 0.000 0.506 75 I N 2.601 123.164 120.570 -0.012 0.000 2.439 75 I HA 0.306 4.476 4.170 -0.000 0.000 0.283 75 I C 1.070 177.179 176.117 -0.013 0.000 1.023 75 I CA -0.610 60.685 61.300 -0.009 0.000 1.100 75 I CB 1.877 39.876 38.000 -0.001 0.000 1.238 75 I HN 0.473 nan 8.210 nan 0.000 0.445 76 V N 4.679 124.586 119.914 -0.013 0.000 2.278 76 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 76 V C 1.786 177.870 176.094 -0.017 0.000 1.062 76 V CA 2.375 64.667 62.300 -0.014 0.000 1.038 76 V CB -0.621 31.195 31.823 -0.012 0.000 0.646 76 V HN 0.986 nan 8.190 nan 0.000 0.447 77 N N -0.650 118.040 118.700 -0.016 0.000 2.320 77 N HA 0.043 4.783 4.740 -0.000 0.000 0.237 77 N C 0.360 175.859 175.510 -0.019 0.000 1.129 77 N CA 0.167 53.205 53.050 -0.019 0.000 0.854 77 N CB 0.303 38.777 38.487 -0.022 0.000 1.083 77 N HN 0.323 nan 8.380 nan 0.000 0.504 78 S N 2.566 118.254 115.700 -0.020 0.000 2.537 78 S HA 0.147 4.617 4.470 -0.000 0.000 0.286 78 S C -2.000 172.572 174.600 -0.046 0.000 1.299 78 S CA -0.819 57.366 58.200 -0.025 0.000 1.067 78 S CB 0.052 63.231 63.200 -0.036 0.000 0.864 78 S HN 0.332 nan 8.310 nan 0.000 0.494 79 P HA 0.262 nan 4.420 nan 0.000 0.282 79 P C 0.065 177.382 177.300 0.028 0.000 1.274 79 P CA -0.403 62.701 63.100 0.006 0.000 0.770 79 P CB 0.516 32.217 31.700 0.002 0.000 0.867 80 G N 2.877 111.701 108.800 0.040 0.000 2.380 80 G HA2 0.253 4.213 3.960 -0.000 0.000 0.242 80 G HA3 0.253 4.213 3.960 -0.000 0.000 0.242 80 G C -0.141 174.761 174.900 0.003 0.000 1.298 80 G CA -0.106 44.999 45.100 0.007 0.000 0.878 80 G HN 0.479 nan 8.290 nan 0.000 0.542 81 T N 3.246 117.782 114.554 -0.030 0.000 2.767 81 T HA 0.411 4.760 4.350 -0.000 0.000 0.288 81 T C 0.140 174.794 174.700 -0.075 0.000 0.963 81 T CA -0.279 61.798 62.100 -0.039 0.000 1.019 81 T CB 1.184 70.026 68.868 -0.044 0.000 0.923 81 T HN 0.231 nan 8.240 nan 0.000 0.468 82 I N 3.624 124.165 120.570 -0.047 0.000 2.390 82 I HA 0.247 4.417 4.170 -0.000 0.000 0.283 82 I C 0.251 176.365 176.117 -0.005 0.000 1.016 82 I CA -0.832 60.441 61.300 -0.044 0.000 1.151 82 I CB 1.076 39.090 38.000 0.023 0.000 1.293 82 I HN 0.593 nan 8.210 nan 0.000 0.458 83 D N 4.730 125.122 120.400 -0.012 0.000 2.414 83 D HA 0.132 4.772 4.640 -0.000 0.000 0.242 83 D C 1.139 177.488 176.300 0.083 0.000 1.129 83 D CA 0.009 54.023 54.000 0.023 0.000 0.885 83 D CB 2.030 42.846 40.800 0.027 0.000 1.198 83 D HN 0.603 nan 8.370 nan 0.000 0.437 84 A N 2.624 125.473 122.820 0.047 0.000 1.978 84 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 84 A C 2.033 179.691 177.584 0.123 0.000 1.170 84 A CA 1.918 53.998 52.037 0.072 0.000 0.636 84 A CB -0.596 18.420 19.000 0.027 0.000 0.810 84 A HN 0.681 nan 8.150 nan 0.000 0.448 85 G N -2.503 106.377 108.800 0.134 0.000 2.572 85 G HA2 0.037 3.996 3.960 -0.000 0.000 0.216 85 G HA3 0.037 3.996 3.960 -0.000 0.000 0.216 85 G C 0.517 175.510 174.900 0.156 0.000 1.133 85 G CA 0.234 45.418 45.100 0.139 0.000 0.791 85 G HN 0.459 nan 8.290 nan 0.000 0.538 86 Y N 1.997 122.315 120.300 0.030 0.000 2.729 86 Y HA 0.191 4.741 4.550 -0.000 0.000 0.331 86 Y C 1.109 177.022 175.900 0.022 0.000 1.208 86 Y CA -0.336 57.778 58.100 0.023 0.000 1.521 86 Y CB 0.626 39.096 38.460 0.017 0.000 1.233 86 Y HN -0.078 nan 8.280 nan 0.000 0.539 87 R N 4.159 124.402 120.500 -0.427 0.000 2.543 87 R HA 0.234 4.574 4.340 -0.000 0.000 0.323 87 R C 0.737 176.681 176.300 -0.592 0.000 1.002 87 R CA 0.381 56.250 56.100 -0.384 0.000 1.106 87 R CB 0.340 30.535 30.300 -0.175 0.000 1.280 87 R HN 0.854 nan 8.270 nan 0.000 0.549 88 G N 0.701 108.736 108.800 -1.275 0.000 2.553 88 G HA2 0.056 4.016 3.960 -0.000 0.000 0.278 88 G HA3 0.056 4.016 3.960 -0.000 0.000 0.278 88 G C -0.522 174.109 174.900 -0.448 0.000 1.349 88 G CA -0.370 44.247 45.100 -0.804 0.000 1.037 88 G HN 0.147 nan 8.290 nan 0.000 0.508 89 E N -1.106 119.043 120.200 -0.085 0.000 2.301 89 E HA 0.280 4.629 4.350 -0.000 0.000 0.275 89 E C -0.176 176.551 176.600 0.211 0.000 1.030 89 E CA -0.516 55.911 56.400 0.044 0.000 0.852 89 E CB 0.685 30.411 29.700 0.043 0.000 1.060 89 E HN 0.237 nan 8.360 nan 0.000 0.401 90 I N 4.329 125.011 120.570 0.186 0.000 2.416 90 I HA 0.141 4.311 4.170 -0.000 0.000 0.288 90 I C 0.186 176.374 176.117 0.118 0.000 1.051 90 I CA 0.033 61.450 61.300 0.196 0.000 1.375 90 I CB 0.705 38.790 38.000 0.141 0.000 1.407 90 I HN 0.403 nan 8.210 nan 0.000 0.516 91 K N 5.163 125.618 120.400 0.092 0.000 2.267 91 K HA 0.694 5.014 4.320 -0.000 0.000 0.246 91 K C -1.279 175.340 176.600 0.032 0.000 0.954 91 K CA -0.840 55.481 56.287 0.058 0.000 0.824 91 K CB 2.834 35.366 32.500 0.054 0.000 1.167 91 K HN 0.237 nan 8.250 nan 0.000 0.431 92 V N 1.652 121.582 119.914 0.026 0.000 2.384 92 V HA 0.340 4.460 4.120 -0.000 0.000 0.287 92 V C -0.278 175.821 176.094 0.008 0.000 1.020 92 V CA -0.928 61.381 62.300 0.015 0.000 0.850 92 V CB 1.384 33.216 31.823 0.015 0.000 0.987 92 V HN 0.908 nan 8.190 nan 0.000 0.436 93 A N 6.887 129.708 122.820 0.002 0.000 2.922 93 A HA 0.551 4.871 4.320 -0.000 0.000 0.298 93 A C -0.014 177.567 177.584 -0.004 0.000 1.588 93 A CA -0.190 51.846 52.037 -0.002 0.000 1.288 93 A CB -0.577 18.419 19.000 -0.007 0.000 1.130 93 A HN 0.806 nan 8.150 nan 0.000 0.557 94 L N 1.811 123.031 121.223 -0.005 0.000 2.417 94 L HA 0.497 4.836 4.340 -0.000 0.000 0.268 94 L C 0.172 177.035 176.870 -0.011 0.000 1.158 94 L CA 0.014 54.848 54.840 -0.009 0.000 0.819 94 L CB 1.054 43.105 42.059 -0.012 0.000 1.112 94 L HN 0.658 nan 8.230 nan 0.000 0.458 95 I N 2.231 122.794 120.570 -0.013 0.000 2.802 95 I HA 0.293 4.462 4.170 -0.000 0.000 0.298 95 I C -0.925 175.183 176.117 -0.015 0.000 1.176 95 I CA -0.643 60.649 61.300 -0.013 0.000 1.025 95 I CB 2.270 40.263 38.000 -0.012 0.000 1.243 95 I HN 0.527 nan 8.210 nan 0.000 0.424 96 N N 7.279 125.970 118.700 -0.014 0.000 2.558 96 N HA 0.280 5.020 4.740 -0.000 0.000 0.233 96 N C 0.143 175.646 175.510 -0.012 0.000 1.038 96 N CA -0.163 52.878 53.050 -0.015 0.000 0.934 96 N CB 0.690 39.169 38.487 -0.015 0.000 1.175 96 N HN 0.714 nan 8.380 nan 0.000 0.512 97 L N 0.989 122.205 121.223 -0.012 0.000 2.599 97 L HA 0.101 4.441 4.340 -0.000 0.000 0.230 97 L C 0.491 177.355 176.870 -0.010 0.000 1.141 97 L CA 0.065 54.899 54.840 -0.011 0.000 0.877 97 L CB -0.312 41.740 42.059 -0.012 0.000 1.009 97 L HN 0.451 nan 8.230 nan 0.000 0.447 98 D N 0.089 120.483 120.400 -0.009 0.000 2.382 98 D HA 0.053 4.693 4.640 -0.000 0.000 0.245 98 D C -1.509 174.787 176.300 -0.007 0.000 1.120 98 D CA -1.355 52.640 54.000 -0.008 0.000 0.890 98 D CB 1.440 42.236 40.800 -0.008 0.000 1.201 98 D HN -0.165 nan 8.370 nan 0.000 0.433 99 P HA 0.027 nan 4.420 nan 0.000 0.219 99 P C -0.045 177.253 177.300 -0.004 0.000 1.150 99 P CA 1.142 64.239 63.100 -0.005 0.000 0.814 99 P CB 0.374 32.072 31.700 -0.004 0.000 0.787 100 A N -2.361 120.457 122.820 -0.003 0.000 2.425 100 A HA 0.602 4.922 4.320 -0.000 0.000 0.201 100 A C 0.857 178.440 177.584 -0.002 0.000 1.431 100 A CA 0.295 52.331 52.037 -0.002 0.000 1.066 100 A CB -0.103 18.897 19.000 -0.002 0.000 1.318 100 A HN 0.135 nan 8.150 nan 0.000 0.534 101 A N 1.513 124.331 122.820 -0.003 0.000 2.260 101 A HA 0.687 5.007 4.320 -0.000 0.000 0.314 101 A C -2.902 174.679 177.584 -0.005 0.000 1.257 101 A CA -1.494 50.541 52.037 -0.002 0.000 0.871 101 A CB 0.059 19.058 19.000 -0.001 0.000 1.166 101 A HN 0.126 nan 8.150 nan 0.000 0.522 102 P HA 0.289 nan 4.420 nan 0.000 0.272 102 P C -0.667 176.624 177.300 -0.015 0.000 1.223 102 P CA 0.158 63.253 63.100 -0.009 0.000 0.784 102 P CB 0.573 32.270 31.700 -0.005 0.000 0.923 103 I N 1.546 122.101 120.570 -0.025 0.000 2.441 103 I HA 0.294 4.464 4.170 -0.000 0.000 0.295 103 I C -0.469 175.607 176.117 -0.068 0.000 0.994 103 I CA -0.977 60.299 61.300 -0.040 0.000 1.144 103 I CB 1.884 39.860 38.000 -0.040 0.000 1.314 103 I HN -0.066 nan 8.210 nan 0.000 0.445 104 V N 6.979 126.829 119.914 -0.108 0.000 2.334 104 V HA 0.293 4.413 4.120 -0.000 0.000 0.281 104 V C -0.011 175.822 176.094 -0.436 0.000 1.016 104 V CA -0.646 61.524 62.300 -0.216 0.000 0.832 104 V CB 1.650 33.379 31.823 -0.157 0.000 0.999 104 V HN 0.379 nan 8.190 nan 0.000 0.439 105 V N 5.455 125.158 119.914 -0.351 0.000 2.439 105 V HA 0.470 4.590 4.120 -0.000 0.000 0.282 105 V C -0.145 175.725 176.094 -0.374 0.000 1.039 105 V CA -0.566 61.544 62.300 -0.317 0.000 0.913 105 V CB 1.180 32.927 31.823 -0.127 0.000 0.983 105 V HN 0.776 nan 8.190 nan 0.000 0.460 106 H N 3.444 122.528 119.070 0.024 0.000 2.573 106 H HA 0.439 4.995 4.556 -0.000 0.000 0.351 106 H C 0.143 175.496 175.328 0.042 0.000 1.163 106 H CA -0.817 55.248 56.048 0.029 0.000 1.205 106 H CB 1.407 31.186 29.762 0.028 0.000 1.605 106 H HN 0.577 nan 8.280 nan 0.000 0.525 107 R N 0.345 120.943 120.500 0.165 0.000 2.570 107 R HA 0.210 4.550 4.340 -0.000 0.000 0.277 107 R C 0.666 177.051 176.300 0.141 0.000 1.039 107 R CA 1.192 57.363 56.100 0.118 0.000 1.065 107 R CB -0.110 30.240 30.300 0.083 0.000 0.964 107 R HN 0.996 nan 8.270 nan 0.000 0.428 108 G N 2.860 111.762 108.800 0.170 0.000 2.232 108 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.226 108 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.226 108 G C -0.486 174.596 174.900 0.304 0.000 0.996 108 G CA 0.106 45.343 45.100 0.229 0.000 0.626 108 G HN 0.662 nan 8.290 nan 0.000 0.509 109 D N 0.816 121.330 120.400 0.189 0.000 2.341 109 D HA 0.477 5.116 4.640 -0.000 0.000 0.245 109 D C 0.868 177.156 176.300 -0.021 0.000 1.106 109 D CA -0.068 53.988 54.000 0.094 0.000 0.905 109 D CB 0.494 41.331 40.800 0.061 0.000 1.202 109 D HN 0.329 nan 8.370 nan 0.000 0.426 110 R N 1.968 122.372 120.500 -0.159 0.000 2.205 110 R HA 0.248 4.588 4.340 -0.000 0.000 0.342 110 R C 1.043 177.253 176.300 -0.150 0.000 1.058 110 R CA -0.150 55.759 56.100 -0.318 0.000 0.904 110 R CB 0.426 30.506 30.300 -0.367 0.000 1.089 110 R HN 0.528 nan 8.270 nan 0.000 0.471 111 I N -1.532 118.972 120.570 -0.110 0.000 3.645 111 I HA 0.377 4.547 4.170 -0.000 0.000 0.300 111 I C 0.534 176.625 176.117 -0.042 0.000 1.260 111 I CA 0.059 61.325 61.300 -0.056 0.000 1.365 111 I CB 0.482 38.465 38.000 -0.028 0.000 1.077 111 I HN 0.385 nan 8.210 nan 0.000 0.439 112 A N 1.470 124.257 122.820 -0.054 0.000 2.515 112 A HA 0.717 5.037 4.320 -0.000 0.000 0.299 112 A C -1.558 176.003 177.584 -0.040 0.000 1.179 112 A CA -0.604 51.418 52.037 -0.025 0.000 0.656 112 A CB 1.124 20.124 19.000 -0.001 0.000 1.306 112 A HN 0.401 nan 8.150 nan 0.000 0.459 113 Q N -0.138 119.652 119.800 -0.017 0.000 2.315 113 Q HA 0.707 5.047 4.340 -0.000 0.000 0.273 113 Q C -1.990 173.964 176.000 -0.076 0.000 1.053 113 Q CA -0.737 55.038 55.803 -0.045 0.000 0.817 113 Q CB 1.867 30.579 28.738 -0.043 0.000 1.326 113 Q HN 0.779 nan 8.270 nan 0.000 0.423 114 L N 3.340 124.517 121.223 -0.076 0.000 2.257 114 L HA 0.478 4.818 4.340 -0.000 0.000 0.290 114 L C -1.687 175.104 176.870 -0.131 0.000 1.044 114 L CA -0.334 54.453 54.840 -0.089 0.000 0.810 114 L CB 1.032 43.073 42.059 -0.030 0.000 1.193 114 L HN 0.755 nan 8.230 nan 0.000 0.425 115 L N 5.049 126.147 121.223 -0.209 0.000 2.334 115 L HA 0.710 5.050 4.340 -0.000 0.000 0.270 115 L C -0.672 176.137 176.870 -0.102 0.000 1.018 115 L CA -0.479 54.248 54.840 -0.188 0.000 0.811 115 L CB 2.154 44.021 42.059 -0.320 0.000 1.271 115 L HN 0.297 nan 8.230 nan 0.000 0.443 116 V N 1.469 121.345 119.914 -0.063 0.000 2.577 116 V HA 0.587 4.707 4.120 -0.000 0.000 0.303 116 V C -0.600 175.479 176.094 -0.025 0.000 1.042 116 V CA -0.642 61.638 62.300 -0.033 0.000 0.872 116 V CB 1.690 33.504 31.823 -0.016 0.000 0.998 116 V HN 0.775 nan 8.190 nan 0.000 0.423 117 Q N 2.805 122.594 119.800 -0.019 0.000 2.495 117 Q HA 0.624 4.964 4.340 -0.000 0.000 0.287 117 Q C -0.939 175.051 176.000 -0.017 0.000 1.078 117 Q CA -1.091 54.704 55.803 -0.013 0.000 0.793 117 Q CB 3.133 31.867 28.738 -0.005 0.000 1.459 117 Q HN 0.607 nan 8.270 nan 0.000 0.422 118 R N 0.104 120.594 120.500 -0.016 0.000 2.560 118 R HA 0.565 4.905 4.340 -0.000 0.000 0.270 118 R C -0.796 175.484 176.300 -0.034 0.000 1.074 118 R CA -0.436 55.648 56.100 -0.027 0.000 1.140 118 R CB 1.071 31.360 30.300 -0.018 0.000 1.073 118 R HN 0.301 nan 8.270 nan 0.000 0.527 119 V N 1.489 121.370 119.914 -0.055 0.000 2.841 119 V HA 0.187 4.307 4.120 -0.000 0.000 0.310 119 V C -1.046 175.008 176.094 -0.065 0.000 1.090 119 V CA -0.814 61.452 62.300 -0.056 0.000 0.930 119 V CB 2.235 34.017 31.823 -0.067 0.000 1.014 119 V HN 0.649 nan 8.190 nan 0.000 0.425 120 E N 5.649 125.822 120.200 -0.046 0.000 2.180 120 E HA 0.252 4.601 4.350 -0.000 0.000 0.283 120 E C -0.345 176.224 176.600 -0.051 0.000 1.061 120 E CA -0.064 56.311 56.400 -0.041 0.000 0.861 120 E CB 1.194 30.881 29.700 -0.022 0.000 1.056 120 E HN 0.562 nan 8.360 nan 0.000 0.407 121 L N 4.365 125.549 121.223 -0.065 0.000 2.437 121 L HA 0.064 4.404 4.340 -0.000 0.000 0.243 121 L C 0.660 177.518 176.870 -0.020 0.000 1.346 121 L CA -0.582 54.219 54.840 -0.065 0.000 1.233 121 L CB -0.589 41.411 42.059 -0.099 0.000 1.436 121 L HN 0.241 nan 8.230 nan 0.000 0.416 122 V N -0.974 118.932 119.914 -0.014 0.000 2.999 122 V HA 0.137 4.257 4.120 -0.000 0.000 0.307 122 V C 0.263 176.363 176.094 0.010 0.000 1.084 122 V CA -0.432 61.869 62.300 0.002 0.000 1.155 122 V CB 1.305 33.130 31.823 0.003 0.000 0.975 122 V HN 0.689 nan 8.190 nan 0.000 0.490 123 E N 2.971 123.182 120.200 0.017 0.000 2.145 123 E HA 0.451 4.800 4.350 -0.000 0.000 0.270 123 E C -1.441 175.172 176.600 0.021 0.000 0.906 123 E CA -0.947 55.465 56.400 0.021 0.000 0.761 123 E CB 1.577 31.292 29.700 0.024 0.000 1.116 123 E HN 0.743 nan 8.360 nan 0.000 0.408 124 L N 4.199 125.434 121.223 0.021 0.000 2.331 124 L HA 0.256 4.596 4.340 -0.000 0.000 0.278 124 L C -0.530 176.353 176.870 0.022 0.000 1.106 124 L CA -0.194 54.660 54.840 0.023 0.000 0.824 124 L CB 1.496 43.567 42.059 0.020 0.000 1.142 124 L HN 0.353 nan 8.230 nan 0.000 0.443 125 V N 3.112 123.041 119.914 0.026 0.000 2.482 125 V HA 0.298 4.418 4.120 -0.000 0.000 0.295 125 V C -0.031 176.073 176.094 0.018 0.000 1.026 125 V CA -0.886 61.427 62.300 0.021 0.000 0.856 125 V CB 1.617 33.455 31.823 0.025 0.000 1.001 125 V HN 0.738 nan 8.190 nan 0.000 0.424 126 E N 3.566 123.768 120.200 0.003 0.000 2.354 126 E HA 0.561 4.911 4.350 -0.000 0.000 0.269 126 E C -0.772 175.810 176.600 -0.029 0.000 1.036 126 E CA -0.323 56.067 56.400 -0.017 0.000 0.876 126 E CB 1.625 31.312 29.700 -0.022 0.000 1.009 126 E HN 0.651 nan 8.360 nan 0.000 0.416 127 V N 0.893 120.767 119.914 -0.066 0.000 3.007 127 V HA 0.315 4.435 4.120 -0.000 0.000 0.311 127 V C 0.645 176.655 176.094 -0.141 0.000 1.120 127 V CA -0.067 62.184 62.300 -0.082 0.000 0.980 127 V CB 1.508 33.293 31.823 -0.063 0.000 1.033 127 V HN 0.768 nan 8.190 nan 0.000 0.429 128 S N 1.241 116.874 115.700 -0.112 0.000 2.453 128 S HA 0.175 4.645 4.470 -0.000 0.000 0.231 128 S C 0.780 175.274 174.600 -0.176 0.000 1.005 128 S CA 0.615 58.742 58.200 -0.121 0.000 0.949 128 S CB -0.576 62.579 63.200 -0.074 0.000 0.774 128 S HN 2.095 nan 8.310 nan 0.000 0.510 129 S N -1.183 114.394 115.700 -0.206 0.000 2.587 129 S HA 0.598 5.068 4.470 -0.000 0.000 0.269 129 S C -0.319 174.163 174.600 -0.198 0.000 1.154 129 S CA -0.951 57.103 58.200 -0.244 0.000 0.824 129 S CB -0.196 62.951 63.200 -0.089 0.000 1.118 129 S HN 0.076 nan 8.310 nan 0.000 0.462 130 F N 0.773 120.723 119.950 -0.001 0.000 2.664 130 F HA 0.135 4.662 4.527 -0.000 0.000 0.296 130 F C 2.013 177.813 175.800 -0.000 0.000 1.125 130 F CA -0.109 57.891 58.000 -0.001 0.000 1.444 130 F CB 0.062 39.061 39.000 -0.001 0.000 1.114 130 F HN 0.577 nan 8.300 nan 0.000 0.576 131 D N 0.884 121.381 120.400 0.162 0.000 2.092 131 D HA -0.236 4.404 4.640 -0.000 0.000 0.193 131 D C 1.949 178.289 176.300 0.066 0.000 0.994 131 D CA 1.579 55.635 54.000 0.092 0.000 0.828 131 D CB -0.244 40.589 40.800 0.056 0.000 0.963 131 D HN 0.327 nan 8.370 nan 0.000 0.450 132 E N 0.525 120.755 120.200 0.051 0.000 2.160 132 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 132 E C 1.525 178.151 176.600 0.044 0.000 0.991 132 E CA 1.227 57.649 56.400 0.036 0.000 0.810 132 E CB -0.001 29.711 29.700 0.021 0.000 0.742 132 E HN 0.184 nan 8.360 nan 0.000 0.466 133 A N -0.579 122.283 122.820 0.069 0.000 2.308 133 A HA 0.402 4.722 4.320 -0.000 0.000 0.217 133 A C 1.384 179.004 177.584 0.060 0.000 1.216 133 A CA 0.511 52.588 52.037 0.068 0.000 0.864 133 A CB -0.278 18.778 19.000 0.093 0.000 0.902 133 A HN 0.384 nan 8.150 nan 0.000 0.499 134 G N -0.392 108.443 108.800 0.059 0.000 2.272 134 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.280 134 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.280 134 G C 0.178 175.093 174.900 0.024 0.000 1.067 134 G CA 0.471 45.593 45.100 0.037 0.000 0.902 134 G HN 0.660 nan 8.290 nan 0.000 0.500 135 L N -0.691 120.558 121.223 0.043 0.000 3.289 135 L HA 0.557 4.896 4.340 -0.000 0.000 0.291 135 L C 1.221 178.037 176.870 -0.090 0.000 1.279 135 L CA 0.009 54.823 54.840 -0.043 0.000 1.025 135 L CB 0.446 42.480 42.059 -0.041 0.000 1.413 135 L HN 0.458 nan 8.230 nan 0.000 0.593 136 A N -0.001 122.822 122.820 0.005 0.000 2.328 136 A HA 0.431 4.751 4.320 -0.000 0.000 0.284 136 A C 0.460 178.026 177.584 -0.031 0.000 1.160 136 A CA -0.040 52.010 52.037 0.022 0.000 0.818 136 A CB 0.871 19.913 19.000 0.070 0.000 1.087 136 A HN 0.108 nan 8.150 nan 0.000 0.504 137 S N 2.447 118.121 115.700 -0.045 0.000 3.363 137 S HA 0.228 4.698 4.470 -0.000 0.000 0.267 137 S C 1.248 175.842 174.600 -0.011 0.000 1.288 137 S CA -0.128 58.045 58.200 -0.046 0.000 0.948 137 S CB -0.694 62.467 63.200 -0.066 0.000 1.397 137 S HN 0.776 nan 8.310 nan 0.000 0.493 138 T N 2.640 117.191 114.554 -0.004 0.000 2.588 138 T HA -0.154 4.196 4.350 -0.000 0.000 0.261 138 T C 2.341 177.042 174.700 0.001 0.000 1.069 138 T CA 1.874 63.977 62.100 0.005 0.000 1.172 138 T CB -0.693 68.178 68.868 0.005 0.000 0.863 138 T HN 0.794 nan 8.240 nan 0.000 0.408 139 S N 1.976 117.674 115.700 -0.004 0.000 2.356 139 S HA -0.172 4.297 4.470 -0.000 0.000 0.223 139 S C 2.119 176.715 174.600 -0.007 0.000 1.032 139 S CA 1.386 59.583 58.200 -0.005 0.000 1.005 139 S CB -0.528 62.668 63.200 -0.007 0.000 0.867 139 S HN 0.435 nan 8.310 nan 0.000 0.449 140 R N 1.699 122.192 120.500 -0.012 0.000 2.237 140 R HA 0.077 4.416 4.340 -0.000 0.000 0.219 140 R C 1.221 177.516 176.300 -0.008 0.000 1.080 140 R CA 0.737 56.829 56.100 -0.013 0.000 0.995 140 R CB -0.986 29.300 30.300 -0.023 0.000 0.875 140 R HN 0.661 nan 8.270 nan 0.000 0.462 141 G N 2.725 111.523 108.800 -0.003 0.000 2.359 141 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.298 141 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.298 141 G C -0.763 174.141 174.900 0.008 0.000 1.030 141 G CA 0.417 45.521 45.100 0.006 0.000 1.149 141 G HN 0.654 nan 8.290 nan 0.000 0.512 142 D N 0.000 120.403 120.400 0.004 0.000 6.856 142 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 142 D CA 0.000 54.003 54.000 0.005 0.000 0.868 142 D CB 0.000 40.822 40.800 0.037 0.000 0.688 142 D HN 0.000 nan 8.370 nan 0.000 0.683