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 1vos_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 R N 0.537 121.027 120.500 -0.018 0.000 3.246 3 R HA 0.234 4.574 4.340 -0.000 0.000 0.144 3 R C 1.623 177.912 176.300 -0.018 0.000 0.772 3 R CA 0.531 56.619 56.100 -0.021 0.000 1.364 3 R CB -0.260 30.026 30.300 -0.023 0.000 1.665 3 R HN 0.511 nan 8.270 nan 0.000 0.520 4 R N 0.814 121.305 120.500 -0.015 0.000 2.117 4 R HA -0.007 4.333 4.340 -0.000 0.000 0.243 4 R C 0.180 176.473 176.300 -0.012 0.000 1.143 4 R CA 1.457 57.549 56.100 -0.013 0.000 0.968 4 R CB -0.083 30.210 30.300 -0.011 0.000 0.863 4 R HN 0.031 nan 8.270 nan 0.000 0.444 5 R N -0.949 119.545 120.500 -0.011 0.000 2.771 5 R HA 0.296 4.636 4.340 -0.000 0.000 0.274 5 R C 0.110 176.404 176.300 -0.010 0.000 0.987 5 R CA -0.714 55.381 56.100 -0.009 0.000 0.908 5 R CB 1.659 31.954 30.300 -0.007 0.000 1.213 5 R HN -0.051 nan 8.270 nan 0.000 0.468 6 R N 1.216 121.711 120.500 -0.008 0.000 2.334 6 R HA 0.210 4.550 4.340 -0.000 0.000 0.212 6 R C 0.190 176.487 176.300 -0.005 0.000 0.897 6 R CA 0.973 57.068 56.100 -0.008 0.000 1.056 6 R CB 0.326 30.622 30.300 -0.008 0.000 1.046 6 R HN 0.831 nan 8.270 nan 0.000 0.513 7 A N 0.964 123.781 122.820 -0.004 0.000 6.226 7 A HA -0.262 4.058 4.320 -0.000 0.000 0.254 7 A C -0.810 176.774 177.584 -0.000 0.000 2.160 7 A CA 0.964 53.000 52.037 -0.002 0.000 0.705 7 A CB -0.760 18.239 19.000 -0.002 0.000 1.036 7 A HN 0.481 nan 8.150 nan 0.000 0.366 8 E N -1.333 118.867 120.200 0.001 0.000 2.302 8 E HA 0.477 4.827 4.350 -0.000 0.000 0.263 8 E C -0.879 175.724 176.600 0.004 0.000 0.897 8 E CA -0.735 55.667 56.400 0.003 0.000 0.809 8 E CB 1.828 31.529 29.700 0.003 0.000 1.270 8 E HN 0.741 nan 8.360 nan 0.000 0.410 9 V N 3.020 122.937 119.914 0.005 0.000 2.814 9 V HA -0.056 4.064 4.120 -0.000 0.000 0.307 9 V C 0.554 176.653 176.094 0.007 0.000 1.089 9 V CA 0.495 62.799 62.300 0.006 0.000 1.212 9 V CB -0.015 31.813 31.823 0.008 0.000 0.912 9 V HN 0.572 nan 8.190 nan 0.000 0.497 10 R N 3.368 123.873 120.500 0.007 0.000 2.221 10 R HA 0.372 4.712 4.340 -0.000 0.000 0.327 10 R C -0.498 175.807 176.300 0.009 0.000 1.033 10 R CA -0.722 55.382 56.100 0.007 0.000 0.887 10 R CB 0.614 30.917 30.300 0.006 0.000 1.057 10 R HN 0.606 nan 8.270 nan 0.000 0.455 11 Q N 2.540 122.345 119.800 0.010 0.000 2.244 11 Q HA 0.029 4.369 4.340 -0.000 0.000 0.278 11 Q C -0.442 175.565 176.000 0.010 0.000 1.093 11 Q CA 0.155 55.965 55.803 0.011 0.000 0.916 11 Q CB 0.226 28.971 28.738 0.012 0.000 1.159 11 Q HN 0.283 nan 8.270 nan 0.000 0.384 12 L N 2.755 123.984 121.223 0.011 0.000 2.506 12 L HA -0.082 4.258 4.340 -0.000 0.000 0.281 12 L C 0.620 177.495 176.870 0.008 0.000 1.228 12 L CA 0.680 55.525 54.840 0.009 0.000 0.850 12 L CB 0.255 42.320 42.059 0.011 0.000 1.110 12 L HN 0.501 nan 8.230 nan 0.000 0.496 13 Q N 5.048 124.850 119.800 0.004 0.000 2.276 13 Q HA 0.120 4.460 4.340 -0.000 0.000 0.267 13 Q C -1.867 174.135 176.000 0.003 0.000 1.135 13 Q CA -1.400 54.406 55.803 0.004 0.000 0.910 13 Q CB -0.000 28.738 28.738 0.001 0.000 1.271 13 Q HN 0.387 nan 8.270 nan 0.000 0.417 14 P HA -0.139 nan 4.420 nan 0.000 0.272 14 P C 0.084 177.390 177.300 0.009 0.000 1.239 14 P CA -0.170 62.937 63.100 0.012 0.000 0.807 14 P CB 0.716 32.428 31.700 0.021 0.000 0.951 15 D N -0.926 119.483 120.400 0.014 0.000 2.354 15 D HA 0.028 4.668 4.640 -0.000 0.000 0.238 15 D C 0.905 177.227 176.300 0.037 0.000 1.250 15 D CA -0.022 53.989 54.000 0.019 0.000 0.911 15 D CB 0.356 41.180 40.800 0.039 0.000 1.163 15 D HN 0.044 nan 8.370 nan 0.000 0.456 16 L N 1.619 122.870 121.223 0.047 0.000 2.641 16 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 16 L C 2.215 179.111 176.870 0.043 0.000 1.049 16 L CA 0.237 55.101 54.840 0.041 0.000 0.866 16 L CB -1.250 40.829 42.059 0.033 0.000 1.264 16 L HN 0.305 nan 8.230 nan 0.000 0.483 17 V N -0.831 119.129 119.914 0.077 0.000 2.626 17 V HA -0.224 3.896 4.120 -0.000 0.000 0.252 17 V C 1.764 177.758 176.094 -0.166 0.000 1.067 17 V CA 1.726 64.027 62.300 0.002 0.000 1.081 17 V CB -0.585 31.294 31.823 0.092 0.000 0.686 17 V HN 0.356 nan 8.190 nan 0.000 0.468 18 Y N -0.699 119.583 120.300 -0.030 0.000 2.441 18 Y HA 0.530 5.080 4.550 -0.000 0.000 0.266 18 Y C 1.545 177.442 175.900 -0.005 0.000 1.093 18 Y CA -0.021 58.068 58.100 -0.018 0.000 1.246 18 Y CB 0.256 38.703 38.460 -0.022 0.000 1.262 18 Y HN 0.203 nan 8.280 nan 0.000 0.518 19 G N 2.227 111.114 108.800 0.145 0.000 2.587 19 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.245 19 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.245 19 G C -0.912 174.040 174.900 0.087 0.000 0.959 19 G CA 0.412 45.562 45.100 0.084 0.000 1.268 19 G HN 0.331 nan 8.290 nan 0.000 0.448 20 D N 0.876 121.315 120.400 0.066 0.000 2.625 20 D HA 0.176 4.816 4.640 -0.000 0.000 0.203 20 D C 1.306 177.623 176.300 0.030 0.000 1.230 20 D CA 0.109 54.143 54.000 0.056 0.000 0.784 20 D CB 1.136 41.980 40.800 0.073 0.000 1.936 20 D HN 0.783 nan 8.370 nan 0.000 0.522 21 V N 2.224 122.155 119.914 0.028 0.000 2.295 21 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 21 V C 2.451 178.554 176.094 0.014 0.000 1.049 21 V CA 1.082 63.392 62.300 0.018 0.000 1.024 21 V CB -0.865 30.971 31.823 0.021 0.000 0.648 21 V HN 0.532 nan 8.190 nan 0.000 0.447 22 L N 0.270 121.502 121.223 0.015 0.000 2.263 22 L HA -0.125 4.215 4.340 -0.000 0.000 0.216 22 L C 2.435 179.312 176.870 0.013 0.000 1.111 22 L CA 1.573 56.416 54.840 0.004 0.000 0.773 22 L CB -1.122 40.921 42.059 -0.026 0.000 0.906 22 L HN 0.243 nan 8.230 nan 0.000 0.439 23 V N -0.838 119.075 119.914 -0.001 0.000 2.256 23 V HA -0.219 3.901 4.120 -0.000 0.000 0.240 23 V C 2.458 178.524 176.094 -0.048 0.000 1.036 23 V CA 2.092 64.374 62.300 -0.030 0.000 1.008 23 V CB -1.132 30.638 31.823 -0.088 0.000 0.648 23 V HN 0.641 nan 8.190 nan 0.000 0.453 24 T N -1.013 113.500 114.554 -0.067 0.000 3.139 24 T HA 0.018 4.368 4.350 -0.000 0.000 0.267 24 T C 1.617 176.309 174.700 -0.013 0.000 1.164 24 T CA 0.986 63.039 62.100 -0.080 0.000 1.075 24 T CB -0.391 68.441 68.868 -0.060 0.000 0.904 24 T HN 0.453 nan 8.240 nan 0.000 0.540 25 A N 2.339 125.179 122.820 0.034 0.000 1.844 25 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 25 A C 1.857 179.535 177.584 0.156 0.000 1.217 25 A CA 1.523 53.609 52.037 0.081 0.000 0.644 25 A CB -1.461 17.589 19.000 0.083 0.000 0.850 25 A HN 0.447 nan 8.150 nan 0.000 0.456 26 F N 0.885 120.852 119.950 0.028 0.000 2.202 26 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 26 F C 2.026 177.871 175.800 0.075 0.000 1.082 26 F CA 1.081 59.115 58.000 0.057 0.000 1.313 26 F CB -0.560 38.490 39.000 0.083 0.000 1.024 26 F HN 0.228 nan 8.300 nan 0.000 0.495 27 I N 0.067 120.646 120.570 0.015 0.000 2.194 27 I HA -0.410 3.760 4.170 -0.000 0.000 0.246 27 I C 2.280 178.325 176.117 -0.120 0.000 1.093 27 I CA 1.518 62.755 61.300 -0.105 0.000 1.355 27 I CB -0.727 37.157 38.000 -0.192 0.000 1.046 27 I HN 0.133 nan 8.210 nan 0.000 0.413 28 N N 0.878 119.543 118.700 -0.059 0.000 2.137 28 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 28 N C 1.760 177.237 175.510 -0.055 0.000 1.017 28 N CA 1.330 54.356 53.050 -0.039 0.000 0.859 28 N CB -0.054 38.433 38.487 -0.000 0.000 1.002 28 N HN 0.292 nan 8.380 nan 0.000 0.428 29 K N 0.317 120.669 120.400 -0.079 0.000 2.211 29 K HA 0.171 4.491 4.320 -0.000 0.000 0.201 29 K C 2.031 178.495 176.600 -0.226 0.000 1.052 29 K CA 0.064 56.297 56.287 -0.089 0.000 0.973 29 K CB 0.013 32.542 32.500 0.049 0.000 0.766 29 K HN 0.252 nan 8.250 nan 0.000 0.466 30 I N 1.401 121.700 120.570 -0.453 0.000 2.423 30 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 30 I C 1.670 177.689 176.117 -0.164 0.000 1.151 30 I CA 0.545 61.590 61.300 -0.425 0.000 1.421 30 I CB -0.235 37.529 38.000 -0.393 0.000 1.079 30 I HN 0.128 nan 8.210 nan 0.000 0.431 31 M N 4.330 123.861 119.600 -0.114 0.000 2.922 31 M HA 0.026 4.506 4.480 -0.000 0.000 0.294 31 M C 0.645 176.920 176.300 -0.042 0.000 1.556 31 M CA 0.080 55.347 55.300 -0.055 0.000 1.568 31 M CB -0.219 32.355 32.600 -0.043 0.000 1.462 31 M HN 0.159 nan 8.290 nan 0.000 0.489 32 R N 3.330 123.809 120.500 -0.034 0.000 2.537 32 R HA 0.070 4.410 4.340 -0.000 0.000 0.280 32 R C -0.130 176.162 176.300 -0.014 0.000 1.058 32 R CA -0.012 56.075 56.100 -0.022 0.000 1.057 32 R CB 0.418 30.709 30.300 -0.016 0.000 0.973 32 R HN 0.757 nan 8.270 nan 0.000 0.438 33 D N 1.324 121.718 120.400 -0.011 0.000 4.137 33 D HA -0.213 4.427 4.640 -0.000 0.000 0.214 33 D C 0.481 176.776 176.300 -0.008 0.000 1.236 33 D CA 2.814 56.810 54.000 -0.008 0.000 2.360 33 D CB -1.316 39.481 40.800 -0.005 0.000 1.205 33 D HN 0.982 nan 8.370 nan 0.000 0.406 34 G N 1.325 110.120 108.800 -0.010 0.000 2.525 34 G HA2 0.198 4.158 3.960 -0.000 0.000 0.234 34 G HA3 0.198 4.158 3.960 -0.000 0.000 0.234 34 G C -0.747 174.149 174.900 -0.008 0.000 3.352 34 G CA 0.304 45.399 45.100 -0.010 0.000 0.863 34 G HN 0.413 nan 8.290 nan 0.000 0.529 35 K N 1.460 121.855 120.400 -0.007 0.000 2.690 35 K HA 0.424 4.744 4.320 -0.000 0.000 0.243 35 K C 0.892 177.490 176.600 -0.004 0.000 0.982 35 K CA -0.905 55.379 56.287 -0.004 0.000 0.955 35 K CB 0.874 33.374 32.500 -0.001 0.000 1.185 35 K HN 0.117 nan 8.250 nan 0.000 0.467 36 K N 2.847 123.243 120.400 -0.007 0.000 2.519 36 K HA -0.139 4.181 4.320 -0.000 0.000 0.196 36 K C 0.969 177.569 176.600 -0.001 0.000 1.041 36 K CA 1.275 57.557 56.287 -0.009 0.000 0.954 36 K CB 0.095 32.589 32.500 -0.011 0.000 0.774 36 K HN 0.665 nan 8.250 nan 0.000 0.480 37 N N -0.278 118.425 118.700 0.005 0.000 2.349 37 N HA -0.103 4.637 4.740 -0.000 0.000 0.180 37 N C 1.855 177.381 175.510 0.026 0.000 1.024 37 N CA 0.174 53.230 53.050 0.010 0.000 0.869 37 N CB 0.066 38.553 38.487 -0.001 0.000 1.022 37 N HN 0.035 nan 8.380 nan 0.000 0.433 38 L N 2.083 123.321 121.223 0.025 0.000 1.951 38 L HA -0.187 4.154 4.340 -0.000 0.000 0.222 38 L C 2.288 179.211 176.870 0.088 0.000 1.078 38 L CA 2.415 57.280 54.840 0.042 0.000 0.778 38 L CB -1.077 40.999 42.059 0.028 0.000 0.893 38 L HN 0.207 nan 8.230 nan 0.000 0.436 39 A N -0.638 122.232 122.820 0.083 0.000 1.978 39 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 39 A C 2.182 179.863 177.584 0.161 0.000 1.170 39 A CA 1.687 53.813 52.037 0.150 0.000 0.636 39 A CB -1.277 17.757 19.000 0.057 0.000 0.810 39 A HN 0.692 nan 8.150 nan 0.000 0.448 40 A N -1.364 121.505 122.820 0.082 0.000 2.265 40 A HA 0.209 4.529 4.320 -0.000 0.000 0.213 40 A C 1.806 179.551 177.584 0.267 0.000 1.255 40 A CA 0.650 52.752 52.037 0.110 0.000 0.862 40 A CB -0.297 18.740 19.000 0.062 0.000 0.852 40 A HN 0.565 nan 8.150 nan 0.000 0.484 41 R N -1.437 119.228 120.500 0.274 0.000 2.561 41 R HA 0.268 4.608 4.340 -0.000 0.000 0.213 41 R C 0.840 177.354 176.300 0.357 0.000 0.885 41 R CA 0.205 56.440 56.100 0.226 0.000 1.002 41 R CB 0.045 30.372 30.300 0.045 0.000 1.432 41 R HN 0.502 nan 8.270 nan 0.000 0.651 42 I N 1.013 121.793 120.570 0.349 0.000 3.528 42 I HA -0.055 4.115 4.170 -0.000 0.000 0.298 42 I C 0.582 176.809 176.117 0.183 0.000 1.281 42 I CA 1.023 62.462 61.300 0.232 0.000 1.269 42 I CB -0.103 37.975 38.000 0.130 0.000 1.013 42 I HN 0.037 nan 8.210 nan 0.000 0.512 43 F N -1.044 119.014 119.950 0.179 0.000 2.727 43 F HA 0.160 4.687 4.527 -0.000 0.000 0.302 43 F C 1.219 177.046 175.800 0.046 0.000 1.107 43 F CA -0.386 57.653 58.000 0.065 0.000 1.277 43 F CB -0.187 38.792 39.000 -0.035 0.000 1.079 43 F HN -0.034 nan 8.300 nan 0.000 0.594 44 Y N 1.432 121.861 120.300 0.215 0.000 2.497 44 Y HA 0.001 4.551 4.550 -0.000 0.000 0.345 44 Y C 1.343 177.297 175.900 0.090 0.000 1.204 44 Y CA 0.112 58.304 58.100 0.153 0.000 1.265 44 Y CB -0.925 37.609 38.460 0.125 0.000 1.121 44 Y HN 0.254 nan 8.280 nan 0.000 0.493 45 D N -3.770 116.722 120.400 0.152 0.000 1.927 45 D HA 0.046 4.686 4.640 -0.000 0.000 0.390 45 D C 1.823 178.131 176.300 0.014 0.000 1.045 45 D CA 0.673 54.720 54.000 0.078 0.000 0.947 45 D CB -0.686 40.153 40.800 0.064 0.000 1.818 45 D HN 0.091 nan 8.370 nan 0.000 0.543 46 A N 1.560 124.357 122.820 -0.039 0.000 1.892 46 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 46 A C 2.634 180.178 177.584 -0.067 0.000 1.188 46 A CA 2.757 54.727 52.037 -0.112 0.000 0.631 46 A CB -1.362 17.455 19.000 -0.305 0.000 0.822 46 A HN 0.667 nan 8.150 nan 0.000 0.447 47 C N -0.899 118.378 119.300 -0.038 0.000 2.446 47 C HA 0.057 4.517 4.460 -0.000 0.000 0.277 47 C C 2.374 177.374 174.990 0.017 0.000 1.275 47 C CA 1.010 60.023 59.018 -0.008 0.000 1.727 47 C CB -1.342 26.401 27.740 0.004 0.000 2.010 47 C HN 0.560 nan 8.230 nan 0.000 0.486 48 K N 1.179 121.597 120.400 0.031 0.000 2.280 48 K HA 0.029 4.349 4.320 -0.000 0.000 0.202 48 K C 1.832 178.445 176.600 0.020 0.000 1.047 48 K CA 1.250 57.559 56.287 0.037 0.000 0.942 48 K CB -0.293 32.238 32.500 0.051 0.000 0.739 48 K HN 0.615 nan 8.250 nan 0.000 0.457 49 I N 1.036 121.610 120.570 0.006 0.000 2.142 49 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 49 I C 2.185 178.305 176.117 0.004 0.000 1.078 49 I CA 1.454 62.753 61.300 -0.002 0.000 1.343 49 I CB -0.315 37.675 38.000 -0.015 0.000 1.046 49 I HN 0.100 nan 8.210 nan 0.000 0.405 50 I N 0.008 120.582 120.570 0.005 0.000 2.127 50 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 50 I C 2.658 178.785 176.117 0.017 0.000 1.075 50 I CA 1.371 62.678 61.300 0.011 0.000 1.334 50 I CB -0.658 37.350 38.000 0.013 0.000 1.040 50 I HN 0.363 nan 8.210 nan 0.000 0.405 51 Q N 0.968 120.782 119.800 0.023 0.000 2.297 51 Q HA -0.203 4.137 4.340 -0.000 0.000 0.208 51 Q C 1.426 177.439 176.000 0.021 0.000 0.981 51 Q CA 1.603 57.422 55.803 0.027 0.000 0.876 51 Q CB 0.205 28.965 28.738 0.036 0.000 0.921 51 Q HN 0.636 nan 8.270 nan 0.000 0.446 52 E N -0.630 119.580 120.200 0.017 0.000 3.015 52 E HA -0.014 4.336 4.350 -0.000 0.000 0.334 52 E C 1.626 178.232 176.600 0.010 0.000 0.651 52 E CA -0.168 56.240 56.400 0.013 0.000 1.585 52 E CB 0.112 29.818 29.700 0.010 0.000 2.009 52 E HN -0.052 nan 8.360 nan 0.000 0.525 53 K N 0.750 121.154 120.400 0.006 0.000 2.108 53 K HA -0.147 4.173 4.320 -0.000 0.000 0.219 53 K C 0.772 177.379 176.600 0.011 0.000 1.054 53 K CA 1.698 57.989 56.287 0.007 0.000 0.945 53 K CB -0.990 31.513 32.500 0.005 0.000 0.728 53 K HN 0.138 nan 8.250 nan 0.000 0.462 54 T N 0.353 114.914 114.554 0.012 0.000 2.851 54 T HA 0.241 4.591 4.350 -0.000 0.000 0.298 54 T C 1.304 176.012 174.700 0.013 0.000 0.977 54 T CA 0.069 62.177 62.100 0.013 0.000 1.126 54 T CB 1.503 70.379 68.868 0.014 0.000 0.916 54 T HN 0.414 nan 8.240 nan 0.000 0.529 55 G N 2.371 111.179 108.800 0.012 0.000 2.740 55 G HA2 0.011 3.971 3.960 -0.000 0.000 0.208 55 G HA3 0.011 3.971 3.960 -0.000 0.000 0.208 55 G C 0.321 175.229 174.900 0.013 0.000 1.148 55 G CA 0.429 45.536 45.100 0.012 0.000 0.795 55 G HN 0.540 nan 8.290 nan 0.000 0.526 56 Q N -0.525 119.284 119.800 0.016 0.000 2.413 56 Q HA 0.449 4.789 4.340 -0.000 0.000 0.276 56 Q C -0.474 175.540 176.000 0.023 0.000 1.099 56 Q CA -0.653 55.161 55.803 0.018 0.000 0.814 56 Q CB 1.754 30.503 28.738 0.019 0.000 1.379 56 Q HN 0.332 nan 8.270 nan 0.000 0.436 57 E N 2.649 122.865 120.200 0.027 0.000 2.390 57 E HA 0.032 4.382 4.350 -0.000 0.000 0.261 57 E C -1.435 175.188 176.600 0.039 0.000 1.076 57 E CA -1.470 54.951 56.400 0.035 0.000 0.905 57 E CB 0.475 30.199 29.700 0.040 0.000 0.984 57 E HN 0.401 nan 8.360 nan 0.000 0.427 58 P HA -0.212 nan 4.420 nan 0.000 0.216 58 P C 1.459 178.788 177.300 0.049 0.000 1.150 58 P CA 1.001 64.123 63.100 0.036 0.000 0.843 58 P CB 0.178 31.895 31.700 0.028 0.000 0.787 59 L N 0.123 121.385 121.223 0.065 0.000 2.129 59 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 59 L C 2.187 179.108 176.870 0.086 0.000 1.087 59 L CA 1.981 56.870 54.840 0.081 0.000 0.757 59 L CB -1.093 41.016 42.059 0.084 0.000 0.896 59 L HN -0.213 nan 8.230 nan 0.000 0.434 60 K N -0.439 119.999 120.400 0.064 0.000 2.442 60 K HA 0.079 4.399 4.320 -0.000 0.000 0.198 60 K C 0.492 177.149 176.600 0.096 0.000 1.042 60 K CA 0.381 56.706 56.287 0.063 0.000 0.958 60 K CB -0.316 32.207 32.500 0.039 0.000 0.766 60 K HN 0.229 nan 8.250 nan 0.000 0.474 61 V N 3.194 123.164 119.914 0.093 0.000 2.008 61 V HA -0.018 4.102 4.120 -0.000 0.000 0.262 61 V C 1.011 177.186 176.094 0.135 0.000 1.580 61 V CA -0.192 62.159 62.300 0.086 0.000 1.515 61 V CB -1.305 30.544 31.823 0.043 0.000 1.474 61 V HN 0.019 nan 8.190 nan 0.000 0.504 62 F N 2.843 122.791 119.950 -0.003 0.000 2.069 62 F HA 0.136 4.663 4.527 -0.000 0.000 0.287 62 F C 1.754 177.551 175.800 -0.005 0.000 1.369 62 F CA 0.755 58.755 58.000 -0.001 0.000 1.125 62 F CB 0.100 39.101 39.000 0.001 0.000 0.947 62 F HN 0.108 nan 8.300 nan 0.000 0.508 63 K N 1.176 121.435 120.400 -0.234 0.000 3.025 63 K HA -0.071 4.249 4.320 -0.000 0.000 0.260 63 K C 1.295 177.836 176.600 -0.098 0.000 1.023 63 K CA 0.074 56.189 56.287 -0.287 0.000 1.194 63 K CB -0.152 32.234 32.500 -0.190 0.000 1.094 63 K HN 0.322 nan 8.250 nan 0.000 0.460 64 Q N 1.093 120.859 119.800 -0.056 0.000 2.226 64 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 64 Q C 1.671 177.627 176.000 -0.074 0.000 0.975 64 Q CA 1.754 57.534 55.803 -0.038 0.000 0.866 64 Q CB -0.037 28.691 28.738 -0.016 0.000 0.915 64 Q HN 0.412 nan 8.270 nan 0.000 0.440 65 A N -0.505 122.255 122.820 -0.101 0.000 1.835 65 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 65 A C 2.216 179.730 177.584 -0.117 0.000 1.199 65 A CA 1.856 53.825 52.037 -0.113 0.000 0.615 65 A CB -1.129 17.795 19.000 -0.126 0.000 0.838 65 A HN 0.250 nan 8.150 nan 0.000 0.444 66 V N 0.867 120.712 119.914 -0.115 0.000 2.370 66 V HA -0.335 3.785 4.120 -0.000 0.000 0.252 66 V C 2.593 178.631 176.094 -0.093 0.000 1.068 66 V CA 2.718 64.961 62.300 -0.096 0.000 1.061 66 V CB -1.129 30.642 31.823 -0.087 0.000 0.656 66 V HN 0.822 nan 8.190 nan 0.000 0.455 67 E N 1.972 122.121 120.200 -0.085 0.000 2.023 67 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 67 E C 1.780 178.315 176.600 -0.110 0.000 1.003 67 E CA 2.232 58.586 56.400 -0.076 0.000 0.809 67 E CB -0.517 29.150 29.700 -0.054 0.000 0.755 67 E HN 0.696 nan 8.360 nan 0.000 0.449 68 N N -0.273 118.347 118.700 -0.134 0.000 2.461 68 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 68 N C -0.157 175.174 175.510 -0.298 0.000 1.134 68 N CA 0.702 53.639 53.050 -0.189 0.000 0.878 68 N CB 1.046 39.429 38.487 -0.172 0.000 0.972 68 N HN 0.098 nan 8.380 nan 0.000 0.456 69 V N 0.596 120.354 119.914 -0.261 0.000 2.727 69 V HA 0.228 4.348 4.120 -0.000 0.000 0.336 69 V C 0.243 176.217 176.094 -0.199 0.000 1.228 69 V CA -0.305 61.794 62.300 -0.335 0.000 1.270 69 V CB 0.160 31.849 31.823 -0.224 0.000 1.486 69 V HN -0.023 nan 8.190 nan 0.000 0.638 70 K N 3.462 123.759 120.400 -0.172 0.000 2.606 70 K HA 0.369 4.689 4.320 -0.000 0.000 0.196 70 K C -2.463 174.090 176.600 -0.079 0.000 1.048 70 K CA -1.181 55.050 56.287 -0.092 0.000 1.017 70 K CB 2.116 34.575 32.500 -0.068 0.000 1.413 70 K HN 0.342 nan 8.250 nan 0.000 0.568 71 P HA 0.246 nan 4.420 nan 0.000 0.307 71 P C -0.126 177.176 177.300 0.004 0.000 1.306 71 P CA -0.385 62.698 63.100 -0.029 0.000 0.742 71 P CB 0.969 32.678 31.700 0.015 0.000 1.349 72 R N -1.741 118.770 120.500 0.019 0.000 2.509 72 R HA 0.312 4.652 4.340 -0.000 0.000 0.297 72 R C 0.369 176.697 176.300 0.047 0.000 0.951 72 R CA -0.087 56.029 56.100 0.026 0.000 1.103 72 R CB 0.209 30.517 30.300 0.013 0.000 1.283 72 R HN 0.362 nan 8.270 nan 0.000 0.534 73 M N 0.396 120.033 119.600 0.062 0.000 2.821 73 M HA 0.447 4.927 4.480 -0.000 0.000 0.294 73 M C -0.277 176.081 176.300 0.097 0.000 1.195 73 M CA -0.885 54.464 55.300 0.082 0.000 0.784 73 M CB 1.386 34.034 32.600 0.080 0.000 1.755 73 M HN 0.022 nan 8.290 nan 0.000 0.477 74 E N -0.867 119.395 120.200 0.103 0.000 2.402 74 E HA 0.618 4.968 4.350 -0.000 0.000 0.270 74 E C -1.779 174.873 176.600 0.086 0.000 1.131 74 E CA -1.016 55.442 56.400 0.097 0.000 0.884 74 E CB 1.363 31.115 29.700 0.087 0.000 1.564 74 E HN 0.243 nan 8.360 nan 0.000 0.456 75 V N 1.102 121.054 119.914 0.064 0.000 2.370 75 V HA 0.586 4.706 4.120 -0.000 0.000 0.279 75 V C 0.112 176.232 176.094 0.043 0.000 1.029 75 V CA -0.301 62.029 62.300 0.050 0.000 0.870 75 V CB 0.560 32.398 31.823 0.024 0.000 0.984 75 V HN 0.576 nan 8.190 nan 0.000 0.451 76 R N 2.429 122.958 120.500 0.047 0.000 3.132 76 R HA 0.823 5.163 4.340 -0.000 0.000 0.257 76 R C -1.004 175.310 176.300 0.023 0.000 1.203 76 R CA -0.777 55.342 56.100 0.031 0.000 1.008 76 R CB 1.822 32.147 30.300 0.042 0.000 1.378 76 R HN 0.595 nan 8.270 nan 0.000 0.448 77 S N -0.282 115.420 115.700 0.003 0.000 2.547 77 S HA 0.596 5.066 4.470 -0.000 0.000 0.270 77 S C -1.909 172.671 174.600 -0.033 0.000 1.150 77 S CA -0.759 57.437 58.200 -0.007 0.000 0.850 77 S CB 1.764 64.955 63.200 -0.014 0.000 1.118 77 S HN 0.530 nan 8.310 nan 0.000 0.461 78 R N 2.436 122.918 120.500 -0.031 0.000 2.633 78 R HA 0.373 4.713 4.340 -0.000 0.000 0.255 78 R C -1.557 174.725 176.300 -0.029 0.000 1.106 78 R CA -0.566 55.508 56.100 -0.044 0.000 0.959 78 R CB 1.308 31.595 30.300 -0.022 0.000 1.259 78 R HN 0.768 nan 8.270 nan 0.000 0.453 79 R N 1.833 122.311 120.500 -0.037 0.000 2.573 79 R HA 0.508 4.848 4.340 -0.000 0.000 0.272 79 R C 0.076 176.375 176.300 -0.002 0.000 1.009 79 R CA -0.462 55.620 56.100 -0.029 0.000 1.059 79 R CB 1.935 32.211 30.300 -0.040 0.000 1.112 79 R HN 0.451 nan 8.270 nan 0.000 0.517 80 V N -0.812 119.102 119.914 0.001 0.000 3.668 80 V HA 0.349 4.469 4.120 -0.000 0.000 0.199 80 V C 0.638 176.740 176.094 0.014 0.000 1.241 80 V CA 0.589 62.904 62.300 0.025 0.000 1.308 80 V CB 0.912 32.759 31.823 0.041 0.000 1.411 80 V HN 0.971 nan 8.190 nan 0.000 0.535 81 G N -1.174 107.627 108.800 0.002 0.000 4.783 81 G HA2 0.482 4.442 3.960 -0.000 0.000 0.225 81 G HA3 0.482 4.442 3.960 -0.000 0.000 0.225 81 G C 0.352 175.247 174.900 -0.009 0.000 1.572 81 G CA 0.512 45.611 45.100 -0.001 0.000 1.037 81 G HN 1.102 nan 8.290 nan 0.000 0.487 82 G N -1.391 107.394 108.800 -0.025 0.000 3.827 82 G HA2 0.565 4.525 3.960 -0.000 0.000 0.218 82 G HA3 0.565 4.525 3.960 -0.000 0.000 0.218 82 G C 0.309 175.169 174.900 -0.068 0.000 0.892 82 G CA 1.374 46.453 45.100 -0.034 0.000 0.857 82 G HN 1.659 nan 8.290 nan 0.000 0.508 83 A N -0.116 122.645 122.820 -0.098 0.000 2.486 83 A HA 0.816 5.136 4.320 -0.000 0.000 0.289 83 A C -1.331 176.112 177.584 -0.235 0.000 1.176 83 A CA -0.480 51.433 52.037 -0.206 0.000 0.757 83 A CB 1.647 20.478 19.000 -0.281 0.000 1.337 83 A HN 0.464 nan 8.150 nan 0.000 0.423 84 N N 0.258 118.728 118.700 -0.383 0.000 2.504 84 N HA 0.424 5.164 4.740 -0.000 0.000 0.280 84 N C -2.294 173.015 175.510 -0.335 0.000 1.052 84 N CA 0.047 52.941 53.050 -0.259 0.000 0.887 84 N CB 0.989 39.384 38.487 -0.153 0.000 1.323 84 N HN 0.600 nan 8.380 nan 0.000 0.509 85 Y N 1.513 121.819 120.300 0.010 0.000 2.354 85 Y HA 0.206 4.756 4.550 -0.000 0.000 0.330 85 Y C 0.069 175.977 175.900 0.014 0.000 1.011 85 Y CA -1.056 57.060 58.100 0.027 0.000 1.099 85 Y CB 1.895 40.387 38.460 0.053 0.000 1.179 85 Y HN 0.291 nan 8.280 nan 0.000 0.442 86 Q N 2.826 122.762 119.800 0.227 0.000 2.264 86 Q HA 0.063 4.403 4.340 -0.000 0.000 0.296 86 Q C -0.682 175.394 176.000 0.127 0.000 1.103 86 Q CA 0.130 56.012 55.803 0.132 0.000 0.967 86 Q CB 0.493 29.302 28.738 0.119 0.000 1.090 86 Q HN 0.318 nan 8.270 nan 0.000 0.379 87 V N 6.977 126.919 119.914 0.046 0.000 2.277 87 V HA 0.259 4.379 4.120 -0.000 0.000 0.269 87 V C -1.726 174.432 176.094 0.107 0.000 1.036 87 V CA -1.539 60.734 62.300 -0.045 0.000 0.821 87 V CB 0.617 32.257 31.823 -0.304 0.000 1.052 87 V HN 0.692 nan 8.190 nan 0.000 0.462 88 P HA 0.542 nan 4.420 nan 0.000 0.278 88 P C -0.608 176.848 177.300 0.260 0.000 1.258 88 P CA -0.290 62.938 63.100 0.214 0.000 0.811 88 P CB 1.932 33.745 31.700 0.189 0.000 1.063 89 M N -2.163 117.546 119.600 0.182 0.000 2.890 89 M HA 0.342 4.822 4.480 -0.000 0.000 0.523 89 M C -0.462 175.910 176.300 0.121 0.000 2.136 89 M CA -0.753 54.651 55.300 0.173 0.000 0.698 89 M CB 0.183 32.901 32.600 0.196 0.000 3.856 89 M HN 0.197 nan 8.290 nan 0.000 0.473 90 E N 1.866 122.133 120.200 0.112 0.000 2.608 90 E HA 0.275 4.625 4.350 -0.000 0.000 0.259 90 E C -1.399 175.247 176.600 0.076 0.000 0.951 90 E CA -0.003 56.448 56.400 0.086 0.000 0.945 90 E CB 0.603 30.353 29.700 0.084 0.000 0.916 90 E HN 0.364 nan 8.360 nan 0.000 0.477 91 V N 4.235 124.186 119.914 0.062 0.000 2.547 91 V HA 0.341 4.461 4.120 -0.000 0.000 0.299 91 V C -0.091 176.030 176.094 0.045 0.000 1.040 91 V CA -0.501 61.833 62.300 0.055 0.000 0.913 91 V CB 1.706 33.560 31.823 0.051 0.000 0.992 91 V HN 0.785 nan 8.190 nan 0.000 0.449 92 S N 4.252 119.977 115.700 0.042 0.000 2.513 92 S HA 0.548 5.018 4.470 -0.000 0.000 0.299 92 S C -1.822 172.794 174.600 0.028 0.000 1.087 92 S CA -1.521 56.700 58.200 0.034 0.000 1.012 92 S CB 2.181 65.402 63.200 0.034 0.000 1.044 92 S HN 0.567 nan 8.310 nan 0.000 0.485 93 P HA -0.148 nan 4.420 nan 0.000 0.225 93 P C 1.361 178.669 177.300 0.014 0.000 1.148 93 P CA 0.649 63.757 63.100 0.014 0.000 0.779 93 P CB 0.106 31.812 31.700 0.011 0.000 0.780 94 R N 1.800 122.311 120.500 0.019 0.000 2.143 94 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 94 R C 2.365 178.676 176.300 0.018 0.000 1.126 94 R CA 2.275 58.386 56.100 0.018 0.000 0.927 94 R CB -1.475 28.838 30.300 0.021 0.000 0.860 94 R HN 0.059 nan 8.270 nan 0.000 0.433 95 R N -0.548 119.966 120.500 0.024 0.000 2.173 95 R HA 0.094 4.434 4.340 -0.000 0.000 0.208 95 R C 2.395 178.713 176.300 0.030 0.000 1.035 95 R CA 0.790 56.906 56.100 0.027 0.000 1.004 95 R CB 0.080 30.398 30.300 0.032 0.000 0.917 95 R HN 0.454 nan 8.270 nan 0.000 0.462 96 Q N 0.646 120.464 119.800 0.029 0.000 2.133 96 Q HA -0.322 4.018 4.340 -0.000 0.000 0.208 96 Q C 2.090 178.095 176.000 0.008 0.000 0.991 96 Q CA 2.368 58.188 55.803 0.027 0.000 0.867 96 Q CB -0.153 28.593 28.738 0.013 0.000 0.911 96 Q HN 0.563 nan 8.270 nan 0.000 0.417 97 Q N 0.046 119.843 119.800 -0.004 0.000 2.030 97 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 97 Q C 2.028 178.018 176.000 -0.017 0.000 0.986 97 Q CA 1.976 57.766 55.803 -0.023 0.000 0.843 97 Q CB -0.354 28.372 28.738 -0.020 0.000 0.904 97 Q HN 0.149 nan 8.270 nan 0.000 0.420 98 S N 1.773 117.476 115.700 0.005 0.000 2.357 98 S HA -0.015 4.455 4.470 -0.000 0.000 0.221 98 S C 2.047 176.652 174.600 0.009 0.000 1.031 98 S CA 1.235 59.444 58.200 0.015 0.000 0.982 98 S CB -0.405 62.813 63.200 0.030 0.000 0.853 98 S HN 0.308 nan 8.310 nan 0.000 0.458 99 L N 1.641 122.884 121.223 0.033 0.000 2.191 99 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 99 L C 2.646 179.584 176.870 0.114 0.000 1.103 99 L CA 0.912 55.795 54.840 0.072 0.000 0.769 99 L CB -0.871 41.258 42.059 0.116 0.000 0.908 99 L HN 0.332 nan 8.230 nan 0.000 0.438 100 A N 0.164 123.009 122.820 0.041 0.000 2.234 100 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 100 A C 1.952 179.482 177.584 -0.090 0.000 1.167 100 A CA 1.178 53.212 52.037 -0.005 0.000 0.698 100 A CB -0.508 18.455 19.000 -0.063 0.000 0.779 100 A HN 0.503 nan 8.150 nan 0.000 0.475 101 L N -2.378 118.733 121.223 -0.187 0.000 2.766 101 L HA 0.252 4.592 4.340 -0.000 0.000 0.242 101 L C 2.048 178.623 176.870 -0.491 0.000 1.136 101 L CA -0.051 54.430 54.840 -0.598 0.000 0.933 101 L CB -0.102 41.403 42.059 -0.924 0.000 1.241 101 L HN 0.316 nan 8.230 nan 0.000 0.522 102 R N 0.821 121.260 120.500 -0.100 0.000 2.082 102 R HA -0.165 4.175 4.340 -0.000 0.000 0.228 102 R C 2.119 178.401 176.300 -0.030 0.000 1.140 102 R CA 2.020 58.080 56.100 -0.067 0.000 0.920 102 R CB -0.245 29.962 30.300 -0.156 0.000 0.828 102 R HN 0.360 nan 8.270 nan 0.000 0.430 103 W N 1.393 122.638 121.300 -0.092 0.000 2.308 103 W HA -0.257 4.403 4.660 -0.000 0.000 0.301 103 W C 1.951 178.441 176.519 -0.047 0.000 1.220 103 W CA 1.065 58.375 57.345 -0.057 0.000 1.240 103 W CB -0.482 28.942 29.460 -0.060 0.000 1.142 103 W HN 0.270 nan 8.180 nan 0.000 0.521 104 L N -0.437 120.854 121.223 0.114 0.000 2.051 104 L HA -0.301 4.039 4.340 -0.000 0.000 0.214 104 L C 2.264 179.254 176.870 0.200 0.000 1.076 104 L CA 1.440 56.327 54.840 0.079 0.000 0.758 104 L CB -1.852 40.119 42.059 -0.147 0.000 0.890 104 L HN -0.184 nan 8.230 nan 0.000 0.433 105 V N 0.680 120.741 119.914 0.245 0.000 2.214 105 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 105 V C 2.633 178.800 176.094 0.122 0.000 1.051 105 V CA 2.395 64.841 62.300 0.243 0.000 1.003 105 V CB -1.067 30.876 31.823 0.200 0.000 0.635 105 V HN 0.601 nan 8.190 nan 0.000 0.447 106 Q N 2.097 121.935 119.800 0.063 0.000 2.181 106 Q HA -0.108 4.232 4.340 -0.000 0.000 0.205 106 Q C 1.798 177.838 176.000 0.066 0.000 0.980 106 Q CA 2.188 58.012 55.803 0.036 0.000 0.862 106 Q CB -0.977 27.751 28.738 -0.018 0.000 0.905 106 Q HN 0.564 nan 8.270 nan 0.000 0.429 107 A N -0.126 122.754 122.820 0.101 0.000 2.252 107 A HA 0.535 4.855 4.320 -0.000 0.000 0.207 107 A C 1.630 179.265 177.584 0.085 0.000 1.194 107 A CA 0.644 52.740 52.037 0.099 0.000 0.809 107 A CB -0.303 18.770 19.000 0.122 0.000 0.814 107 A HN 0.514 nan 8.150 nan 0.000 0.482 108 A N -1.057 121.815 122.820 0.087 0.000 2.628 108 A HA 0.306 4.626 4.320 -0.000 0.000 0.267 108 A C 1.010 178.627 177.584 0.056 0.000 1.159 108 A CA 0.077 52.160 52.037 0.077 0.000 0.972 108 A CB 0.202 19.263 19.000 0.102 0.000 1.211 108 A HN 0.397 nan 8.150 nan 0.000 0.576 109 N N -0.557 118.173 118.700 0.050 0.000 2.984 109 N HA 0.040 4.780 4.740 -0.000 0.000 0.235 109 N C -0.006 175.522 175.510 0.030 0.000 1.025 109 N CA 0.084 53.156 53.050 0.035 0.000 1.173 109 N CB -0.408 38.098 38.487 0.031 0.000 1.615 109 N HN 0.154 nan 8.380 nan 0.000 0.560 110 Q N 2.169 121.986 119.800 0.028 0.000 2.580 110 Q HA 0.154 4.494 4.340 -0.000 0.000 0.232 110 Q C -0.590 175.426 176.000 0.026 0.000 1.326 110 Q CA 0.648 56.465 55.803 0.023 0.000 0.887 110 Q CB -0.325 28.425 28.738 0.020 0.000 1.617 110 Q HN 0.239 nan 8.270 nan 0.000 0.554 111 R N 1.980 122.496 120.500 0.027 0.000 2.564 111 R HA 0.313 4.653 4.340 -0.000 0.000 0.284 111 R C -1.903 174.413 176.300 0.028 0.000 1.031 111 R CA -1.468 54.649 56.100 0.028 0.000 0.904 111 R CB 1.502 31.826 30.300 0.039 0.000 1.199 111 R HN 0.161 nan 8.270 nan 0.000 0.443 112 P HA 0.046 nan 4.420 nan 0.000 0.253 112 P C -0.583 176.741 177.300 0.040 0.000 1.508 112 P CA 0.344 63.459 63.100 0.025 0.000 0.883 112 P CB 0.570 32.279 31.700 0.015 0.000 1.519 113 E N 0.463 120.695 120.200 0.053 0.000 3.491 113 E HA 0.412 4.762 4.350 -0.000 0.000 0.337 113 E C 0.849 177.476 176.600 0.045 0.000 0.545 113 E CA -0.504 55.938 56.400 0.070 0.000 2.130 113 E CB 0.804 30.576 29.700 0.121 0.000 2.087 113 E HN 0.057 nan 8.360 nan 0.000 0.434 114 R N -0.082 120.442 120.500 0.040 0.000 3.460 114 R HA 0.466 4.806 4.340 -0.000 0.000 0.219 114 R C 0.058 176.369 176.300 0.018 0.000 1.633 114 R CA -0.917 55.197 56.100 0.023 0.000 0.940 114 R CB 0.020 30.328 30.300 0.013 0.000 1.845 114 R HN 0.036 nan 8.270 nan 0.000 0.528 115 R N 0.572 121.078 120.500 0.010 0.000 2.919 115 R HA -0.048 4.292 4.340 -0.000 0.000 0.271 115 R C 1.257 177.561 176.300 0.006 0.000 0.995 115 R CA 0.780 56.885 56.100 0.007 0.000 1.158 115 R CB -0.156 30.146 30.300 0.003 0.000 1.071 115 R HN 0.757 nan 8.270 nan 0.000 0.476 116 A N 1.395 124.216 122.820 0.003 0.000 1.869 116 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 116 A C 2.297 179.872 177.584 -0.015 0.000 1.203 116 A CA 2.547 54.582 52.037 -0.005 0.000 0.638 116 A CB -1.442 17.551 19.000 -0.011 0.000 0.831 116 A HN 0.818 nan 8.150 nan 0.000 0.450 117 A N -0.736 122.074 122.820 -0.016 0.000 1.894 117 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 117 A C 2.273 179.840 177.584 -0.029 0.000 1.237 117 A CA 2.890 54.914 52.037 -0.023 0.000 0.660 117 A CB -1.443 17.550 19.000 -0.012 0.000 0.835 117 A HN 0.736 nan 8.150 nan 0.000 0.461 118 V N 0.099 119.997 119.914 -0.027 0.000 2.287 118 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 118 V C 2.620 178.709 176.094 -0.009 0.000 1.053 118 V CA 2.316 64.588 62.300 -0.047 0.000 1.027 118 V CB -1.005 30.794 31.823 -0.040 0.000 0.646 118 V HN 0.538 nan 8.190 nan 0.000 0.447 119 R N -0.101 120.413 120.500 0.024 0.000 2.091 119 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 119 R C 2.269 178.599 176.300 0.050 0.000 1.136 119 R CA 1.864 58.000 56.100 0.059 0.000 0.959 119 R CB -0.633 29.692 30.300 0.043 0.000 0.856 119 R HN 0.458 nan 8.270 nan 0.000 0.437 120 I N 1.098 121.672 120.570 0.007 0.000 2.069 120 I HA -0.329 3.841 4.170 -0.000 0.000 0.237 120 I C 2.792 178.912 176.117 0.006 0.000 1.053 120 I CA 1.608 62.899 61.300 -0.015 0.000 1.311 120 I CB -0.713 37.246 38.000 -0.070 0.000 1.030 120 I HN 0.167 nan 8.210 nan 0.000 0.398 121 A N -0.033 122.784 122.820 -0.005 0.000 1.859 121 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 121 A C 2.102 179.732 177.584 0.076 0.000 1.198 121 A CA 1.939 53.976 52.037 0.001 0.000 0.629 121 A CB -1.517 17.451 19.000 -0.054 0.000 0.830 121 A HN 0.558 nan 8.150 nan 0.000 0.446 122 H N -2.098 116.968 119.070 -0.005 0.000 2.566 122 H HA 0.021 4.577 4.556 -0.000 0.000 0.277 122 H C 1.421 176.749 175.328 0.000 0.000 1.046 122 H CA 0.659 56.706 56.048 -0.001 0.000 1.172 122 H CB 0.326 30.089 29.762 0.002 0.000 1.319 122 H HN 0.582 nan 8.280 nan 0.000 0.621 123 E N -0.829 119.436 120.200 0.109 0.000 2.489 123 E HA 0.073 4.423 4.350 -0.000 0.000 0.208 123 E C 1.745 178.364 176.600 0.032 0.000 0.814 123 E CA -0.090 56.343 56.400 0.056 0.000 1.348 123 E CB 0.174 29.907 29.700 0.054 0.000 1.334 123 E HN 0.241 nan 8.360 nan 0.000 0.672 124 L N 0.636 121.875 121.223 0.027 0.000 1.971 124 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 124 L C 2.612 179.487 176.870 0.009 0.000 1.072 124 L CA 1.944 56.790 54.840 0.010 0.000 0.758 124 L CB -0.507 41.553 42.059 0.002 0.000 0.889 124 L HN 0.284 nan 8.230 nan 0.000 0.433 125 M N 0.015 119.627 119.600 0.021 0.000 2.358 125 M HA -0.178 4.302 4.480 -0.000 0.000 0.264 125 M C 0.230 176.533 176.300 0.005 0.000 1.064 125 M CA 1.556 56.865 55.300 0.016 0.000 1.093 125 M CB -0.228 32.390 32.600 0.031 0.000 1.401 125 M HN 0.149 nan 8.290 nan 0.000 0.440 126 D N 1.292 121.695 120.400 0.005 0.000 2.494 126 D HA 0.139 4.779 4.640 -0.000 0.000 0.249 126 D C 0.036 176.321 176.300 -0.025 0.000 1.223 126 D CA 0.296 54.290 54.000 -0.011 0.000 0.865 126 D CB 0.020 40.815 40.800 -0.008 0.000 0.974 126 D HN 0.334 nan 8.370 nan 0.000 0.491 127 A N -0.064 122.740 122.820 -0.027 0.000 3.105 127 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 127 A C 0.630 178.187 177.584 -0.046 0.000 0.977 127 A CA -0.140 51.870 52.037 -0.045 0.000 1.020 127 A CB 0.219 19.195 19.000 -0.040 0.000 1.098 127 A HN 0.221 nan 8.150 nan 0.000 0.497 128 A N -0.601 122.192 122.820 -0.045 0.000 1.681 128 A HA 0.477 4.797 4.320 -0.000 0.000 0.160 128 A C 1.354 178.910 177.584 -0.046 0.000 1.621 128 A CA 0.469 52.482 52.037 -0.040 0.000 1.937 128 A CB -0.140 18.845 19.000 -0.024 0.000 1.902 128 A HN 0.152 nan 8.150 nan 0.000 1.132 129 E N 0.415 120.593 120.200 -0.037 0.000 2.000 129 E HA 0.112 4.462 4.350 -0.000 0.000 0.199 129 E C 0.920 177.491 176.600 -0.048 0.000 1.011 129 E CA 1.807 58.184 56.400 -0.037 0.000 0.836 129 E CB -0.401 29.282 29.700 -0.028 0.000 0.778 129 E HN 1.178 nan 8.360 nan 0.000 0.462 130 G N 1.250 110.022 108.800 -0.047 0.000 3.487 130 G HA2 0.044 4.004 3.960 -0.000 0.000 0.235 130 G HA3 0.044 4.004 3.960 -0.000 0.000 0.235 130 G C -0.895 173.980 174.900 -0.042 0.000 3.868 130 G CA -0.343 44.725 45.100 -0.055 0.000 0.522 130 G HN 0.126 nan 8.290 nan 0.000 0.295 131 K N 0.340 120.717 120.400 -0.038 0.000 2.394 131 K HA 0.884 5.204 4.320 -0.000 0.000 0.260 131 K C 0.660 177.243 176.600 -0.028 0.000 0.967 131 K CA -0.527 55.741 56.287 -0.032 0.000 0.855 131 K CB 2.499 34.978 32.500 -0.035 0.000 1.101 131 K HN 1.384 nan 8.250 nan 0.000 0.433 132 G N 1.809 110.598 108.800 -0.018 0.000 2.253 132 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.190 132 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.190 132 G C 0.266 175.182 174.900 0.027 0.000 1.274 132 G CA -0.257 44.841 45.100 -0.002 0.000 1.275 132 G HN 0.743 nan 8.290 nan 0.000 0.518 133 G N -0.110 108.726 108.800 0.060 0.000 2.759 133 G HA2 0.630 4.590 3.960 -0.000 0.000 0.208 133 G HA3 0.630 4.590 3.960 -0.000 0.000 0.208 133 G C 1.601 176.633 174.900 0.219 0.000 1.076 133 G CA 2.010 47.188 45.100 0.131 0.000 0.789 133 G HN 1.664 nan 8.290 nan 0.000 0.546 134 A N 1.032 123.919 122.820 0.112 0.000 1.904 134 A HA 0.076 4.396 4.320 -0.000 0.000 0.207 134 A C 2.424 179.761 177.584 -0.412 0.000 1.231 134 A CA 2.070 54.058 52.037 -0.082 0.000 0.655 134 A CB -1.101 17.843 19.000 -0.094 0.000 0.875 134 A HN 0.377 nan 8.150 nan 0.000 0.478 135 V N 1.026 120.760 119.914 -0.300 0.000 2.453 135 V HA -0.284 3.836 4.120 -0.000 0.000 0.252 135 V C 2.604 178.586 176.094 -0.185 0.000 1.068 135 V CA 2.387 64.515 62.300 -0.287 0.000 1.070 135 V CB -0.918 30.799 31.823 -0.177 0.000 0.664 135 V HN 0.576 nan 8.190 nan 0.000 0.461 136 K N 1.208 121.556 120.400 -0.086 0.000 1.971 136 K HA -0.231 4.089 4.320 -0.000 0.000 0.221 136 K C 2.181 178.801 176.600 0.034 0.000 1.050 136 K CA 2.091 58.370 56.287 -0.013 0.000 0.967 136 K CB -0.462 32.054 32.500 0.027 0.000 0.733 136 K HN 0.445 nan 8.250 nan 0.000 0.445 137 K N 0.977 121.470 120.400 0.155 0.000 2.152 137 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 137 K C 2.185 179.007 176.600 0.371 0.000 1.048 137 K CA 1.284 57.779 56.287 0.346 0.000 0.933 137 K CB -0.140 32.725 32.500 0.609 0.000 0.721 137 K HN 0.211 nan 8.250 nan 0.000 0.447 138 K N 2.067 122.445 120.400 -0.037 0.000 2.032 138 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 138 K C 1.545 178.077 176.600 -0.113 0.000 1.048 138 K CA 1.844 57.893 56.287 -0.397 0.000 0.927 138 K CB -0.011 31.918 32.500 -0.952 0.000 0.712 138 K HN 0.203 nan 8.250 nan 0.000 0.441 139 E N 0.637 120.777 120.200 -0.100 0.000 2.204 139 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 139 E C 1.816 178.421 176.600 0.008 0.000 0.989 139 E CA 1.116 57.486 56.400 -0.050 0.000 0.824 139 E CB 0.010 29.677 29.700 -0.054 0.000 0.756 139 E HN 0.402 nan 8.360 nan 0.000 0.477 140 D N 0.531 120.960 120.400 0.049 0.000 2.097 140 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 140 D C 2.104 178.452 176.300 0.080 0.000 0.989 140 D CA 1.165 55.205 54.000 0.067 0.000 0.827 140 D CB -0.121 40.736 40.800 0.094 0.000 0.966 140 D HN 0.061 nan 8.370 nan 0.000 0.456 141 V N 1.757 121.750 119.914 0.133 0.000 2.568 141 V HA -0.238 3.882 4.120 -0.000 0.000 0.253 141 V C 2.156 178.302 176.094 0.087 0.000 1.072 141 V CA 1.637 64.021 62.300 0.140 0.000 1.084 141 V CB -0.659 31.311 31.823 0.244 0.000 0.676 141 V HN 0.231 nan 8.190 nan 0.000 0.469 142 E N 0.098 120.331 120.200 0.056 0.000 2.152 142 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 142 E C 2.324 178.935 176.600 0.017 0.000 0.983 142 E CA 0.641 57.057 56.400 0.026 0.000 0.818 142 E CB -0.209 29.491 29.700 -0.001 0.000 0.758 142 E HN 0.556 nan 8.360 nan 0.000 0.467 143 R N 0.431 120.942 120.500 0.018 0.000 2.285 143 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 143 R C 0.679 176.983 176.300 0.007 0.000 1.068 143 R CA 0.481 56.585 56.100 0.007 0.000 1.004 143 R CB 0.028 30.332 30.300 0.008 0.000 0.873 143 R HN 0.147 nan 8.270 nan 0.000 0.467 144 M N 0.599 120.214 119.600 0.024 0.000 3.663 144 M HA 0.196 4.676 4.480 -0.000 0.000 0.198 144 M C 0.193 176.504 176.300 0.019 0.000 1.365 144 M CA -0.021 55.296 55.300 0.028 0.000 1.595 144 M CB -0.687 31.946 32.600 0.056 0.000 1.120 144 M HN 0.054 nan 8.290 nan 0.000 0.522 145 A N -0.305 122.507 122.820 -0.012 0.000 3.891 145 A HA 0.818 5.138 4.320 -0.000 0.000 0.173 145 A C 0.780 178.315 177.584 -0.082 0.000 0.735 145 A CA -0.145 51.868 52.037 -0.040 0.000 0.892 145 A CB 0.928 19.911 19.000 -0.028 0.000 1.601 145 A HN 0.379 nan 8.150 nan 0.000 0.796 146 E N -1.717 118.429 120.200 -0.091 0.000 3.437 146 E HA -0.334 4.016 4.350 -0.000 0.000 0.407 146 E C 1.193 177.697 176.600 -0.159 0.000 1.489 146 E CA 2.031 58.370 56.400 -0.102 0.000 1.375 146 E CB -2.002 27.654 29.700 -0.074 0.000 1.472 146 E HN 1.541 nan 8.360 nan 0.000 0.418 147 A N 2.073 124.804 122.820 -0.148 0.000 2.324 147 A HA 0.093 4.413 4.320 -0.000 0.000 0.240 147 A C 1.031 178.443 177.584 -0.287 0.000 1.347 147 A CA 0.801 52.728 52.037 -0.183 0.000 1.036 147 A CB -0.498 18.430 19.000 -0.119 0.000 0.917 147 A HN 0.371 nan 8.150 nan 0.000 0.519 148 N N -1.328 117.137 118.700 -0.390 0.000 2.072 148 N HA 0.008 4.748 4.740 -0.000 0.000 0.246 148 N C 1.420 176.572 175.510 -0.597 0.000 1.215 148 N CA -0.009 52.714 53.050 -0.546 0.000 0.799 148 N CB -0.067 38.369 38.487 -0.085 0.000 1.407 148 N HN 0.532 nan 8.380 nan 0.000 0.489 149 R N 1.635 121.945 120.500 -0.317 0.000 2.249 149 R HA 0.067 4.407 4.340 -0.000 0.000 0.230 149 R C 1.596 177.788 176.300 -0.180 0.000 1.121 149 R CA 1.179 57.169 56.100 -0.182 0.000 0.997 149 R CB 0.051 30.282 30.300 -0.114 0.000 0.867 149 R HN 0.134 nan 8.270 nan 0.000 0.465 150 A N -0.017 122.609 122.820 -0.324 0.000 2.066 150 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 150 A C 0.536 178.132 177.584 0.021 0.000 1.157 150 A CA 0.395 52.350 52.037 -0.136 0.000 0.670 150 A CB -0.225 18.687 19.000 -0.147 0.000 0.804 150 A HN 0.446 nan 8.150 nan 0.000 0.453 151 Y N -0.311 120.012 120.300 0.039 0.000 2.734 151 Y HA 0.382 4.932 4.550 -0.000 0.000 0.353 151 Y C 1.308 177.224 175.900 0.028 0.000 1.244 151 Y CA -0.434 57.677 58.100 0.019 0.000 1.950 151 Y CB -0.231 38.267 38.460 0.064 0.000 2.028 151 Y HN 0.322 nan 8.280 nan 0.000 0.421 152 A N 0.602 123.504 122.820 0.137 0.000 1.878 152 A HA -0.032 4.288 4.320 -0.000 0.000 0.201 152 A C 1.930 179.577 177.584 0.106 0.000 1.831 152 A CA 0.199 52.309 52.037 0.121 0.000 1.050 152 A CB -0.370 18.695 19.000 0.109 0.000 1.063 152 A HN 0.658 nan 8.150 nan 0.000 0.588 153 H N -0.788 118.280 119.070 -0.004 0.000 2.353 153 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 153 H C 0.260 175.629 175.328 0.069 0.000 1.090 153 H CA 0.923 56.970 56.048 -0.002 0.000 1.327 153 H CB -1.074 28.649 29.762 -0.066 0.000 1.383 153 H HN 0.524 nan 8.280 nan 0.000 0.508 154 Y N 2.175 122.007 120.300 -0.780 0.000 2.730 154 Y HA 0.059 4.609 4.550 -0.000 0.000 0.354 154 Y C 1.221 176.860 175.900 -0.435 0.000 1.139 154 Y CA -0.482 57.190 58.100 -0.713 0.000 1.516 154 Y CB 0.437 38.381 38.460 -0.860 0.000 1.204 154 Y HN 0.206 nan 8.280 nan 0.000 0.520 155 R N 2.369 122.774 120.500 -0.158 0.000 2.287 155 R HA -0.010 4.330 4.340 -0.000 0.000 0.197 155 R C -0.318 176.083 176.300 0.170 0.000 0.900 155 R CA -0.229 55.879 56.100 0.013 0.000 1.052 155 R CB 0.527 30.859 30.300 0.053 0.000 1.117 155 R HN 0.608 nan 8.270 nan 0.000 0.568 156 W N 0.000 121.272 121.300 -0.047 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.307 57.345 -0.063 0.000 1.226 156 W CB 0.000 29.413 29.460 -0.078 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535