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 2wrn_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 0.000 177.592 177.584 0.014 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 R N 0.506 121.012 120.500 0.010 0.000 2.257 3 R HA 0.210 4.550 4.340 0.000 0.000 0.195 3 R C 1.602 177.907 176.300 0.010 0.000 0.921 3 R CA 0.352 56.459 56.100 0.010 0.000 1.069 3 R CB 0.121 30.425 30.300 0.006 0.000 1.115 3 R HN 0.837 nan 8.270 nan 0.000 0.571 4 R N 0.461 120.965 120.500 0.008 0.000 1.165 4 R HA 0.139 4.479 4.340 0.000 0.000 0.087 4 R C 0.044 176.349 176.300 0.008 0.000 0.778 4 R CA 0.123 56.227 56.100 0.007 0.000 1.994 4 R CB -0.323 29.980 30.300 0.005 0.000 0.617 4 R HN -0.135 nan 8.270 nan 0.000 0.730 5 R N 1.917 122.421 120.500 0.007 0.000 2.537 5 R HA 0.040 4.380 4.340 0.000 0.000 0.280 5 R C 0.069 176.374 176.300 0.008 0.000 1.058 5 R CA 0.143 56.247 56.100 0.007 0.000 1.057 5 R CB 0.163 30.466 30.300 0.005 0.000 0.973 5 R HN 0.250 nan 8.270 nan 0.000 0.438 6 R N 3.280 123.786 120.500 0.009 0.000 3.419 6 R HA -0.092 4.248 4.340 0.000 0.000 0.236 6 R C 0.248 176.552 176.300 0.007 0.000 1.375 6 R CA 0.704 56.810 56.100 0.011 0.000 0.977 6 R CB -0.959 29.347 30.300 0.010 0.000 1.121 6 R HN 0.794 nan 8.270 nan 0.000 0.516 7 A N 2.492 125.317 122.820 0.008 0.000 5.476 7 A HA -0.340 3.980 4.320 0.000 0.000 0.327 7 A C 0.067 177.652 177.584 0.002 0.000 1.778 7 A CA 1.625 53.664 52.037 0.005 0.000 0.721 7 A CB -0.866 18.136 19.000 0.004 0.000 1.388 7 A HN 0.896 nan 8.150 nan 0.000 0.397 8 E N -3.072 117.128 120.200 -0.001 0.000 2.649 8 E HA 0.500 4.850 4.350 0.000 0.000 0.308 8 E C -1.506 175.091 176.600 -0.005 0.000 1.017 8 E CA 0.062 56.460 56.400 -0.003 0.000 0.848 8 E CB 0.719 30.418 29.700 -0.002 0.000 1.240 8 E HN 1.304 nan 8.360 nan 0.000 0.421 9 V N 5.477 125.388 119.914 -0.006 0.000 2.320 9 V HA 0.421 4.541 4.120 0.000 0.000 0.265 9 V C 0.833 176.923 176.094 -0.007 0.000 1.048 9 V CA -0.494 61.801 62.300 -0.008 0.000 0.865 9 V CB 0.485 32.303 31.823 -0.009 0.000 1.043 9 V HN 0.673 nan 8.190 nan 0.000 0.474 10 R N 3.547 124.042 120.500 -0.009 0.000 2.734 10 R HA 0.187 4.527 4.340 0.000 0.000 0.266 10 R C -0.082 176.214 176.300 -0.007 0.000 1.044 10 R CA -0.245 55.850 56.100 -0.008 0.000 1.128 10 R CB 0.616 30.910 30.300 -0.010 0.000 1.010 10 R HN 0.647 nan 8.270 nan 0.000 0.461 11 Q N 2.333 122.130 119.800 -0.005 0.000 2.215 11 Q HA 0.364 4.704 4.340 0.000 0.000 0.256 11 Q C -0.805 175.194 176.000 -0.001 0.000 0.972 11 Q CA -0.520 55.282 55.803 -0.002 0.000 0.889 11 Q CB 1.548 30.287 28.738 0.001 0.000 1.281 11 Q HN 0.680 nan 8.270 nan 0.000 0.456 12 L N 0.959 122.184 121.223 0.002 0.000 2.657 12 L HA 0.454 4.794 4.340 0.000 0.000 0.240 12 L C -0.226 176.649 176.870 0.009 0.000 1.151 12 L CA -0.650 54.193 54.840 0.004 0.000 0.831 12 L CB 0.999 43.064 42.059 0.010 0.000 1.539 12 L HN 0.499 nan 8.230 nan 0.000 0.511 13 Q N 0.560 120.367 119.800 0.012 0.000 2.292 13 Q HA 0.376 4.716 4.340 0.000 0.000 0.270 13 Q C -2.393 173.623 176.000 0.027 0.000 1.024 13 Q CA -1.945 53.868 55.803 0.016 0.000 0.768 13 Q CB 2.061 30.805 28.738 0.011 0.000 1.250 13 Q HN 0.194 nan 8.270 nan 0.000 0.447 14 P HA -0.159 nan 4.420 nan 0.000 0.268 14 P C -0.439 176.893 177.300 0.054 0.000 1.171 14 P CA 0.466 63.593 63.100 0.044 0.000 0.761 14 P CB 0.534 32.256 31.700 0.037 0.000 0.786 15 D N 1.649 122.096 120.400 0.077 0.000 2.362 15 D HA 0.018 4.658 4.640 0.000 0.000 0.242 15 D C 0.561 176.914 176.300 0.089 0.000 1.132 15 D CA 0.134 54.197 54.000 0.104 0.000 0.907 15 D CB 0.424 41.320 40.800 0.160 0.000 1.195 15 D HN 0.237 nan 8.370 nan 0.000 0.429 16 L N 2.752 124.040 121.223 0.107 0.000 2.688 16 L HA 0.141 4.481 4.340 0.000 0.000 0.234 16 L C 0.580 177.469 176.870 0.031 0.000 1.192 16 L CA -0.270 54.613 54.840 0.072 0.000 0.984 16 L CB 0.065 42.176 42.059 0.086 0.000 1.232 16 L HN 0.273 nan 8.230 nan 0.000 0.465 17 V N -2.729 117.192 119.914 0.011 0.000 5.317 17 V HA -0.031 4.089 4.120 0.000 0.000 0.120 17 V C 0.652 176.624 176.094 -0.203 0.000 1.105 17 V CA -0.083 62.105 62.300 -0.186 0.000 1.161 17 V CB -0.012 31.611 31.823 -0.332 0.000 1.653 17 V HN 0.031 nan 8.190 nan 0.000 0.610 18 Y N 1.863 122.189 120.300 0.043 0.000 2.477 18 Y HA 0.392 4.942 4.550 0.000 0.000 0.303 18 Y C 1.881 177.811 175.900 0.050 0.000 1.202 18 Y CA 0.852 58.974 58.100 0.038 0.000 1.282 18 Y CB 0.120 38.611 38.460 0.052 0.000 1.071 18 Y HN 0.578 nan 8.280 nan 0.000 0.510 19 G N -0.080 108.811 108.800 0.152 0.000 3.718 19 G HA2 -0.419 3.541 3.960 0.000 0.000 0.224 19 G HA3 -0.419 3.541 3.960 0.000 0.000 0.224 19 G C 0.358 175.332 174.900 0.123 0.000 1.328 19 G CA 0.468 45.635 45.100 0.112 0.000 0.974 19 G HN 0.402 nan 8.290 nan 0.000 0.579 20 D N 1.891 122.379 120.400 0.147 0.000 3.061 20 D HA 0.097 4.737 4.640 0.000 0.000 0.226 20 D C 2.150 178.524 176.300 0.123 0.000 1.168 20 D CA 0.936 55.015 54.000 0.133 0.000 0.822 20 D CB 0.831 41.727 40.800 0.160 0.000 1.152 20 D HN 0.912 nan 8.370 nan 0.000 0.555 21 V N 3.056 123.024 119.914 0.091 0.000 2.594 21 V HA -0.207 3.913 4.120 0.000 0.000 0.253 21 V C 2.347 178.492 176.094 0.085 0.000 1.069 21 V CA 1.092 63.436 62.300 0.073 0.000 1.082 21 V CB -0.695 31.158 31.823 0.050 0.000 0.680 21 V HN 0.620 nan 8.190 nan 0.000 0.469 22 L N -0.083 121.208 121.223 0.112 0.000 2.191 22 L HA -0.103 4.237 4.340 0.000 0.000 0.212 22 L C 2.434 179.446 176.870 0.237 0.000 1.103 22 L CA 1.629 56.556 54.840 0.146 0.000 0.769 22 L CB -0.127 42.019 42.059 0.145 0.000 0.908 22 L HN 0.287 nan 8.230 nan 0.000 0.438 23 V N 0.118 120.154 119.914 0.203 0.000 2.237 23 V HA -0.310 3.810 4.120 0.000 0.000 0.245 23 V C 2.754 178.806 176.094 -0.070 0.000 1.046 23 V CA 2.367 64.687 62.300 0.034 0.000 1.007 23 V CB -1.481 30.372 31.823 0.050 0.000 0.638 23 V HN 0.713 nan 8.190 nan 0.000 0.445 24 T N -0.445 114.102 114.554 -0.011 0.000 2.803 24 T HA -0.201 4.149 4.350 0.000 0.000 0.269 24 T C 1.919 176.600 174.700 -0.031 0.000 1.052 24 T CA 1.601 63.678 62.100 -0.038 0.000 1.136 24 T CB -0.619 68.249 68.868 -0.000 0.000 0.864 24 T HN 0.512 nan 8.240 nan 0.000 0.467 25 A N 1.288 124.121 122.820 0.022 0.000 1.865 25 A HA 0.049 4.369 4.320 0.000 0.000 0.217 25 A C 2.045 179.639 177.584 0.016 0.000 1.191 25 A CA 1.610 53.658 52.037 0.018 0.000 0.623 25 A CB -1.236 17.789 19.000 0.042 0.000 0.826 25 A HN 0.495 nan 8.150 nan 0.000 0.444 26 F N 0.882 120.798 119.950 -0.058 0.000 2.046 26 F HA -0.198 4.329 4.527 0.000 0.000 0.297 26 F C 1.987 177.688 175.800 -0.165 0.000 1.123 26 F CA 1.736 59.701 58.000 -0.058 0.000 1.199 26 F CB -0.419 38.656 39.000 0.125 0.000 0.972 26 F HN 0.225 nan 8.300 nan 0.000 0.474 27 I N 0.635 121.083 120.570 -0.202 0.000 2.148 27 I HA -0.544 3.626 4.170 0.000 0.000 0.229 27 I C 2.225 178.197 176.117 -0.241 0.000 0.993 27 I CA 1.875 63.004 61.300 -0.285 0.000 1.295 27 I CB -1.174 36.681 38.000 -0.241 0.000 1.004 27 I HN 0.254 nan 8.210 nan 0.000 0.386 28 N N 1.202 119.804 118.700 -0.164 0.000 2.204 28 N HA -0.277 4.463 4.740 0.000 0.000 0.192 28 N C 1.617 177.032 175.510 -0.159 0.000 0.938 28 N CA 1.982 54.953 53.050 -0.131 0.000 0.904 28 N CB -0.761 37.669 38.487 -0.095 0.000 1.069 28 N HN 0.397 nan 8.380 nan 0.000 0.711 29 K N 0.836 121.113 120.400 -0.206 0.000 2.059 29 K HA -0.081 4.239 4.320 0.000 0.000 0.212 29 K C 2.118 178.581 176.600 -0.228 0.000 1.050 29 K CA 0.665 56.820 56.287 -0.219 0.000 0.927 29 K CB -0.752 31.582 32.500 -0.277 0.000 0.714 29 K HN 0.281 nan 8.250 nan 0.000 0.447 30 I N 1.127 121.507 120.570 -0.317 0.000 2.236 30 I HA -0.228 3.942 4.170 0.000 0.000 0.249 30 I C 1.835 177.874 176.117 -0.130 0.000 1.102 30 I CA 0.765 61.927 61.300 -0.230 0.000 1.365 30 I CB -0.963 36.911 38.000 -0.209 0.000 1.051 30 I HN 0.308 nan 8.210 nan 0.000 0.420 31 M N 0.813 120.338 119.600 -0.125 0.000 2.043 31 M HA 0.208 4.688 4.480 0.000 0.000 0.272 31 M C -0.350 175.910 176.300 -0.067 0.000 1.279 31 M CA 0.643 55.893 55.300 -0.083 0.000 1.109 31 M CB 0.664 33.216 32.600 -0.080 0.000 1.377 31 M HN 0.031 nan 8.290 nan 0.000 0.469 32 R N 0.455 120.926 120.500 -0.049 0.000 2.725 32 R HA 0.160 4.500 4.340 0.000 0.000 0.254 32 R C -1.388 174.895 176.300 -0.029 0.000 1.076 32 R CA -0.638 55.440 56.100 -0.037 0.000 0.940 32 R CB 0.926 31.208 30.300 -0.030 0.000 1.260 32 R HN 0.912 nan 8.270 nan 0.000 0.466 33 D N 0.632 121.017 120.400 -0.024 0.000 2.882 33 D HA -0.206 4.434 4.640 0.000 0.000 0.229 33 D C 0.772 177.060 176.300 -0.020 0.000 1.167 33 D CA 1.927 55.915 54.000 -0.019 0.000 0.759 33 D CB -1.120 39.671 40.800 -0.015 0.000 1.088 33 D HN 1.105 nan 8.370 nan 0.000 0.425 34 G N 0.055 108.840 108.800 -0.025 0.000 2.168 34 G HA2 -0.419 3.541 3.960 0.000 0.000 0.257 34 G HA3 -0.419 3.541 3.960 0.000 0.000 0.257 34 G C 0.626 175.512 174.900 -0.023 0.000 0.997 34 G CA 0.836 45.922 45.100 -0.024 0.000 0.708 34 G HN 0.514 nan 8.290 nan 0.000 0.520 35 K N 0.044 120.429 120.400 -0.025 0.000 2.665 35 K HA 0.238 4.558 4.320 0.000 0.000 0.214 35 K C 1.947 178.529 176.600 -0.029 0.000 1.032 35 K CA 0.268 56.542 56.287 -0.022 0.000 1.198 35 K CB 0.136 32.625 32.500 -0.019 0.000 0.941 35 K HN 0.369 nan 8.250 nan 0.000 0.491 36 K N 1.296 121.675 120.400 -0.035 0.000 2.227 36 K HA -0.289 4.031 4.320 0.000 0.000 0.208 36 K C 1.321 177.893 176.600 -0.047 0.000 1.045 36 K CA 1.477 57.736 56.287 -0.048 0.000 0.931 36 K CB 0.019 32.494 32.500 -0.041 0.000 0.721 36 K HN 0.309 nan 8.250 nan 0.000 0.469 37 N N 0.694 119.377 118.700 -0.028 0.000 2.004 37 N HA -0.235 4.505 4.740 0.000 0.000 0.196 37 N C 1.715 177.210 175.510 -0.025 0.000 1.080 37 N CA 1.390 54.429 53.050 -0.018 0.000 0.881 37 N CB -0.736 37.748 38.487 -0.005 0.000 1.073 37 N HN 0.030 nan 8.380 nan 0.000 0.439 38 L N 1.570 122.785 121.223 -0.015 0.000 2.064 38 L HA -0.227 4.113 4.340 0.000 0.000 0.216 38 L C 2.417 179.271 176.870 -0.026 0.000 1.077 38 L CA 1.861 56.695 54.840 -0.010 0.000 0.766 38 L CB -1.190 40.867 42.059 -0.004 0.000 0.890 38 L HN 0.306 nan 8.230 nan 0.000 0.435 39 A N -1.026 121.770 122.820 -0.040 0.000 1.896 39 A HA -0.309 4.011 4.320 0.000 0.000 0.220 39 A C 2.413 179.944 177.584 -0.088 0.000 1.206 39 A CA 2.744 54.745 52.037 -0.060 0.000 0.647 39 A CB -1.114 17.843 19.000 -0.072 0.000 0.828 39 A HN 0.502 nan 8.150 nan 0.000 0.455 40 A N -1.079 121.660 122.820 -0.135 0.000 1.935 40 A HA 0.032 4.352 4.320 0.000 0.000 0.214 40 A C 2.137 179.472 177.584 -0.415 0.000 1.178 40 A CA 1.144 53.010 52.037 -0.284 0.000 0.640 40 A CB -0.349 18.475 19.000 -0.294 0.000 0.825 40 A HN 0.522 nan 8.150 nan 0.000 0.447 41 R N -0.041 120.350 120.500 -0.182 0.000 2.117 41 R HA -0.106 4.234 4.340 0.000 0.000 0.243 41 R C 1.825 178.147 176.300 0.036 0.000 1.143 41 R CA 1.690 57.778 56.100 -0.021 0.000 0.968 41 R CB -0.577 29.747 30.300 0.040 0.000 0.863 41 R HN 0.582 nan 8.270 nan 0.000 0.444 42 I N -0.194 120.388 120.570 0.020 0.000 2.090 42 I HA -0.309 3.861 4.170 0.000 0.000 0.236 42 I C 2.145 178.337 176.117 0.125 0.000 1.064 42 I CA 1.314 62.657 61.300 0.072 0.000 1.324 42 I CB -0.411 37.635 38.000 0.076 0.000 1.044 42 I HN 0.086 nan 8.210 nan 0.000 0.399 43 F N 1.197 121.138 119.950 -0.015 0.000 2.176 43 F HA -0.327 4.200 4.527 0.000 0.000 0.301 43 F C 2.254 178.159 175.800 0.174 0.000 1.071 43 F CA 1.597 59.633 58.000 0.061 0.000 1.289 43 F CB -0.638 38.342 39.000 -0.034 0.000 1.028 43 F HN 0.091 nan 8.300 nan 0.000 0.494 44 Y N 0.011 120.283 120.300 -0.047 0.000 2.114 44 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 44 Y C 2.387 178.208 175.900 -0.133 0.000 1.119 44 Y CA 0.414 58.429 58.100 -0.142 0.000 1.108 44 Y CB -0.587 37.857 38.460 -0.026 0.000 0.995 44 Y HN -0.052 nan 8.280 nan 0.000 0.491 45 D N 0.450 120.922 120.400 0.120 0.000 2.228 45 D HA -0.204 4.436 4.640 0.000 0.000 0.203 45 D C 1.996 178.289 176.300 -0.011 0.000 0.988 45 D CA 1.174 55.197 54.000 0.038 0.000 0.864 45 D CB -0.425 40.398 40.800 0.038 0.000 0.928 45 D HN 0.353 nan 8.370 nan 0.000 0.469 46 A N 0.251 123.059 122.820 -0.020 0.000 1.877 46 A HA -0.212 4.108 4.320 0.000 0.000 0.216 46 A C 2.461 179.982 177.584 -0.106 0.000 1.186 46 A CA 1.405 53.410 52.037 -0.052 0.000 0.620 46 A CB -1.054 17.934 19.000 -0.021 0.000 0.822 46 A HN 0.388 nan 8.150 nan 0.000 0.443 47 C N -0.490 118.704 119.300 -0.177 0.000 2.376 47 C HA -0.187 4.273 4.460 0.000 0.000 0.275 47 C C 2.680 177.618 174.990 -0.087 0.000 1.200 47 C CA 1.464 60.383 59.018 -0.165 0.000 1.756 47 C CB -1.264 26.385 27.740 -0.152 0.000 2.050 47 C HN 0.648 nan 8.230 nan 0.000 0.460 48 K N 0.489 120.849 120.400 -0.066 0.000 2.001 48 K HA -0.220 4.100 4.320 0.000 0.000 0.223 48 K C 1.849 178.421 176.600 -0.047 0.000 1.055 48 K CA 1.774 58.032 56.287 -0.048 0.000 0.965 48 K CB -0.460 32.018 32.500 -0.037 0.000 0.730 48 K HN 0.363 nan 8.250 nan 0.000 0.449 49 I N 1.432 121.968 120.570 -0.056 0.000 2.143 49 I HA -0.317 3.853 4.170 0.000 0.000 0.245 49 I C 2.385 178.473 176.117 -0.049 0.000 1.068 49 I CA 1.536 62.797 61.300 -0.065 0.000 1.326 49 I CB -1.074 36.859 38.000 -0.113 0.000 1.028 49 I HN 0.219 nan 8.210 nan 0.000 0.412 50 I N 0.413 120.953 120.570 -0.049 0.000 2.127 50 I HA -0.254 3.916 4.170 0.000 0.000 0.241 50 I C 2.288 178.390 176.117 -0.024 0.000 1.075 50 I CA 1.357 62.638 61.300 -0.032 0.000 1.334 50 I CB -1.548 36.426 38.000 -0.043 0.000 1.040 50 I HN 0.339 nan 8.210 nan 0.000 0.405 51 Q N 0.498 120.280 119.800 -0.030 0.000 2.591 51 Q HA -0.142 4.198 4.340 0.000 0.000 0.219 51 Q C 1.484 177.476 176.000 -0.015 0.000 0.981 51 Q CA 0.800 56.591 55.803 -0.020 0.000 0.945 51 Q CB 0.168 28.894 28.738 -0.020 0.000 0.985 51 Q HN 0.573 nan 8.270 nan 0.000 0.542 52 E N -0.687 119.504 120.200 -0.014 0.000 2.949 52 E HA 0.054 4.404 4.350 0.000 0.000 0.182 52 E C 1.592 178.192 176.600 0.001 0.000 1.154 52 E CA -0.110 56.285 56.400 -0.008 0.000 1.205 52 E CB 0.099 29.792 29.700 -0.011 0.000 1.865 52 E HN -0.007 nan 8.360 nan 0.000 0.516 53 K N 0.848 121.251 120.400 0.005 0.000 2.107 53 K HA -0.113 4.207 4.320 0.000 0.000 0.211 53 K C 1.444 178.056 176.600 0.020 0.000 1.049 53 K CA 1.217 57.517 56.287 0.022 0.000 0.927 53 K CB -0.670 31.854 32.500 0.039 0.000 0.714 53 K HN 0.209 nan 8.250 nan 0.000 0.452 54 T N -1.758 112.804 114.554 0.014 0.000 2.885 54 T HA 0.508 4.858 4.350 0.000 0.000 0.285 54 T C 0.829 175.531 174.700 0.003 0.000 1.019 54 T CA -0.444 61.663 62.100 0.011 0.000 1.010 54 T CB 1.919 70.795 68.868 0.014 0.000 1.022 54 T HN 0.178 nan 8.240 nan 0.000 0.466 55 G N 2.302 111.104 108.800 0.002 0.000 3.042 55 G HA2 0.148 4.108 3.960 0.000 0.000 0.212 55 G HA3 0.148 4.108 3.960 0.000 0.000 0.212 55 G C 0.425 175.323 174.900 -0.004 0.000 1.166 55 G CA -0.114 44.985 45.100 -0.001 0.000 0.767 55 G HN 0.623 nan 8.290 nan 0.000 0.546 56 Q N 1.190 120.987 119.800 -0.005 0.000 2.306 56 Q HA 0.203 4.543 4.340 0.000 0.000 0.241 56 Q C -0.176 175.813 176.000 -0.018 0.000 0.948 56 Q CA -0.125 55.673 55.803 -0.009 0.000 0.886 56 Q CB 1.188 29.922 28.738 -0.007 0.000 1.227 56 Q HN 0.482 nan 8.270 nan 0.000 0.457 57 E N 3.555 123.741 120.200 -0.024 0.000 2.414 57 E HA -0.044 4.306 4.350 0.000 0.000 0.263 57 E C -1.434 175.119 176.600 -0.078 0.000 1.000 57 E CA -1.227 55.147 56.400 -0.042 0.000 0.914 57 E CB 0.328 30.003 29.700 -0.042 0.000 0.948 57 E HN 0.355 nan 8.360 nan 0.000 0.444 58 P HA -0.252 nan 4.420 nan 0.000 0.210 58 P C 1.597 178.779 177.300 -0.196 0.000 1.185 58 P CA 1.006 64.016 63.100 -0.150 0.000 0.924 58 P CB 0.064 31.652 31.700 -0.186 0.000 0.786 59 L N 0.526 121.473 121.223 -0.461 0.000 2.040 59 L HA -0.263 4.077 4.340 0.000 0.000 0.228 59 L C 2.648 179.454 176.870 -0.107 0.000 1.092 59 L CA 2.739 57.305 54.840 -0.457 0.000 0.805 59 L CB -1.736 39.874 42.059 -0.748 0.000 0.905 59 L HN -0.088 nan 8.230 nan 0.000 0.443 60 K N -0.736 119.602 120.400 -0.103 0.000 1.988 60 K HA -0.180 4.140 4.320 0.000 0.000 0.221 60 K C 1.827 178.426 176.600 -0.001 0.000 1.053 60 K CA 2.605 58.871 56.287 -0.036 0.000 0.959 60 K CB -1.050 31.428 32.500 -0.036 0.000 0.728 60 K HN 0.295 nan 8.250 nan 0.000 0.447 61 V N 0.930 120.845 119.914 0.001 0.000 2.214 61 V HA -0.274 3.846 4.120 0.000 0.000 0.247 61 V C 2.119 178.242 176.094 0.050 0.000 1.051 61 V CA 2.299 64.609 62.300 0.018 0.000 1.003 61 V CB -0.860 30.974 31.823 0.019 0.000 0.635 61 V HN 0.461 nan 8.190 nan 0.000 0.447 62 F N 1.452 121.345 119.950 -0.094 0.000 2.068 62 F HA -0.426 4.101 4.527 0.000 0.000 0.289 62 F C 2.388 178.127 175.800 -0.102 0.000 1.089 62 F CA 2.928 60.866 58.000 -0.104 0.000 1.263 62 F CB -0.667 38.294 39.000 -0.065 0.000 0.955 62 F HN 0.135 nan 8.300 nan 0.000 0.501 63 K N 0.358 120.722 120.400 -0.060 0.000 1.965 63 K HA -0.248 4.072 4.320 0.000 0.000 0.214 63 K C 2.175 178.688 176.600 -0.144 0.000 1.046 63 K CA 1.919 58.104 56.287 -0.169 0.000 0.944 63 K CB -1.183 31.300 32.500 -0.028 0.000 0.726 63 K HN 0.392 nan 8.250 nan 0.000 0.441 64 Q N 0.204 119.962 119.800 -0.069 0.000 2.197 64 Q HA -0.189 4.151 4.340 0.000 0.000 0.211 64 Q C 1.672 177.635 176.000 -0.062 0.000 0.993 64 Q CA 2.386 58.158 55.803 -0.051 0.000 0.883 64 Q CB -0.745 27.977 28.738 -0.026 0.000 0.916 64 Q HN 0.415 nan 8.270 nan 0.000 0.418 65 A N -0.761 122.009 122.820 -0.083 0.000 1.832 65 A HA -0.119 4.201 4.320 0.000 0.000 0.214 65 A C 2.283 179.805 177.584 -0.103 0.000 1.200 65 A CA 1.628 53.620 52.037 -0.075 0.000 0.610 65 A CB -1.090 17.865 19.000 -0.076 0.000 0.842 65 A HN 0.258 nan 8.150 nan 0.000 0.444 66 V N 0.352 120.137 119.914 -0.215 0.000 2.453 66 V HA -0.264 3.856 4.120 0.000 0.000 0.252 66 V C 2.565 178.589 176.094 -0.117 0.000 1.068 66 V CA 2.554 64.726 62.300 -0.213 0.000 1.070 66 V CB -0.742 30.836 31.823 -0.407 0.000 0.664 66 V HN 0.730 nan 8.190 nan 0.000 0.461 67 E N 0.114 120.250 120.200 -0.107 0.000 2.285 67 E HA -0.101 4.249 4.350 0.000 0.000 0.194 67 E C 1.793 178.377 176.600 -0.027 0.000 0.997 67 E CA 0.604 56.968 56.400 -0.060 0.000 0.845 67 E CB -0.206 29.461 29.700 -0.054 0.000 0.782 67 E HN 0.501 nan 8.360 nan 0.000 0.491 68 N N -0.416 118.269 118.700 -0.024 0.000 2.383 68 N HA -0.002 4.738 4.740 0.000 0.000 0.192 68 N C 0.022 175.544 175.510 0.021 0.000 1.141 68 N CA 0.191 53.239 53.050 -0.003 0.000 0.851 68 N CB 1.032 39.516 38.487 -0.005 0.000 0.976 68 N HN 0.040 nan 8.380 nan 0.000 0.465 69 V N 0.111 120.046 119.914 0.034 0.000 3.276 69 V HA 0.176 4.296 4.120 0.000 0.000 0.319 69 V C -0.162 176.020 176.094 0.147 0.000 1.476 69 V CA -0.108 62.252 62.300 0.101 0.000 1.097 69 V CB 0.180 32.084 31.823 0.134 0.000 0.988 69 V HN -0.049 nan 8.190 nan 0.000 0.473 70 K N 4.078 124.523 120.400 0.075 0.000 2.250 70 K HA 0.292 4.612 4.320 0.000 0.000 0.285 70 K C -2.503 174.153 176.600 0.093 0.000 1.097 70 K CA -1.620 54.706 56.287 0.066 0.000 0.913 70 K CB 0.972 33.475 32.500 0.006 0.000 1.179 70 K HN 0.222 nan 8.250 nan 0.000 0.462 71 P HA -0.012 nan 4.420 nan 0.000 0.269 71 P C 0.194 177.546 177.300 0.086 0.000 1.263 71 P CA -0.008 63.180 63.100 0.147 0.000 0.813 71 P CB 1.094 32.952 31.700 0.263 0.000 0.868 72 R N 5.377 125.908 120.500 0.052 0.000 2.196 72 R HA -0.199 4.141 4.340 0.000 0.000 0.234 72 R C 0.874 177.190 176.300 0.026 0.000 1.113 72 R CA 1.909 58.027 56.100 0.029 0.000 0.899 72 R CB -0.495 29.817 30.300 0.020 0.000 0.863 72 R HN 0.399 nan 8.270 nan 0.000 0.430 73 M N -1.020 118.599 119.600 0.031 0.000 2.734 73 M HA 0.349 4.829 4.480 0.000 0.000 0.264 73 M C -0.705 175.623 176.300 0.047 0.000 1.080 73 M CA -0.593 54.723 55.300 0.026 0.000 0.981 73 M CB 1.740 34.352 32.600 0.020 0.000 1.514 73 M HN 0.392 nan 8.290 nan 0.000 0.569 74 E N -0.811 119.415 120.200 0.042 0.000 2.392 74 E HA 0.470 4.820 4.350 0.000 0.000 0.281 74 E C -1.658 174.976 176.600 0.057 0.000 1.088 74 E CA -1.142 55.295 56.400 0.063 0.000 0.850 74 E CB 1.251 31.000 29.700 0.081 0.000 1.267 74 E HN 0.512 nan 8.360 nan 0.000 0.438 75 V N 0.066 120.023 119.914 0.071 0.000 2.567 75 V HA 0.799 4.919 4.120 0.000 0.000 0.289 75 V C -0.279 175.875 176.094 0.099 0.000 1.049 75 V CA -0.478 61.871 62.300 0.082 0.000 0.969 75 V CB 1.196 33.066 31.823 0.078 0.000 0.995 75 V HN 0.775 nan 8.190 nan 0.000 0.471 76 R N 2.304 122.882 120.500 0.130 0.000 2.740 76 R HA 0.586 4.926 4.340 0.000 0.000 0.273 76 R C -0.346 176.079 176.300 0.209 0.000 0.998 76 R CA -0.332 55.876 56.100 0.179 0.000 0.900 76 R CB 2.521 32.953 30.300 0.219 0.000 1.223 76 R HN 1.049 nan 8.270 nan 0.000 0.466 77 S N 1.242 117.049 115.700 0.177 0.000 2.593 77 S HA 0.515 4.985 4.470 0.000 0.000 0.269 77 S C -0.144 174.501 174.600 0.075 0.000 1.334 77 S CA -0.521 57.739 58.200 0.100 0.000 1.015 77 S CB 1.344 64.570 63.200 0.044 0.000 0.912 77 S HN 0.666 nan 8.310 nan 0.000 0.541 78 R N 0.538 121.009 120.500 -0.048 0.000 3.599 78 R HA 0.245 4.585 4.340 0.000 0.000 0.310 78 R C -1.207 174.979 176.300 -0.191 0.000 1.004 78 R CA -0.060 55.910 56.100 -0.216 0.000 1.105 78 R CB 0.142 30.318 30.300 -0.207 0.000 1.350 78 R HN 0.884 nan 8.270 nan 0.000 0.412 79 R N 2.193 122.547 120.500 -0.244 0.000 2.553 79 R HA 0.774 5.114 4.340 0.000 0.000 0.263 79 R C -0.476 175.628 176.300 -0.328 0.000 1.066 79 R CA -0.321 55.607 56.100 -0.286 0.000 1.135 79 R CB 1.148 31.305 30.300 -0.239 0.000 1.148 79 R HN 0.382 nan 8.270 nan 0.000 0.558 80 V N -0.360 119.310 119.914 -0.406 0.000 5.865 80 V HA 0.253 4.373 4.120 0.000 0.000 0.079 80 V C 0.251 176.174 176.094 -0.285 0.000 0.839 80 V CA 0.009 62.108 62.300 -0.335 0.000 1.257 80 V CB 0.056 31.673 31.823 -0.344 0.000 2.236 80 V HN 0.864 nan 8.190 nan 0.000 0.481 81 G N 0.363 108.990 108.800 -0.288 0.000 3.343 81 G HA2 0.469 4.429 3.960 0.000 0.000 0.264 81 G HA3 0.469 4.429 3.960 0.000 0.000 0.264 81 G C 0.939 175.720 174.900 -0.198 0.000 0.884 81 G CA 0.637 45.625 45.100 -0.186 0.000 1.916 81 G HN 1.705 nan 8.290 nan 0.000 0.618 82 G N -0.558 108.122 108.800 -0.200 0.000 2.225 82 G HA2 0.223 4.183 3.960 0.000 0.000 0.264 82 G HA3 0.223 4.183 3.960 0.000 0.000 0.264 82 G C 0.250 175.020 174.900 -0.216 0.000 1.060 82 G CA 0.099 45.101 45.100 -0.164 0.000 0.833 82 G HN 1.874 nan 8.290 nan 0.000 0.498 83 A N -0.371 122.235 122.820 -0.358 0.000 2.466 83 A HA 0.674 4.994 4.320 0.000 0.000 0.284 83 A C -0.036 177.247 177.584 -0.502 0.000 1.049 83 A CA 0.094 51.853 52.037 -0.464 0.000 0.760 83 A CB 0.681 19.225 19.000 -0.761 0.000 1.274 83 A HN 0.614 nan 8.150 nan 0.000 0.412 84 N N 2.954 121.497 118.700 -0.261 0.000 3.254 84 N HA 0.112 4.852 4.740 0.000 0.000 0.308 84 N C -0.712 174.733 175.510 -0.109 0.000 1.281 84 N CA -0.120 52.825 53.050 -0.175 0.000 1.212 84 N CB -0.152 38.276 38.487 -0.099 0.000 1.478 84 N HN 0.702 nan 8.380 nan 0.000 0.548 85 Y N 0.853 121.014 120.300 -0.231 0.000 2.810 85 Y HA -0.115 4.435 4.550 0.000 0.000 0.332 85 Y C 0.833 176.569 175.900 -0.272 0.000 1.243 85 Y CA -0.323 57.531 58.100 -0.410 0.000 1.537 85 Y CB 0.470 38.666 38.460 -0.441 0.000 1.265 85 Y HN 0.239 nan 8.280 nan 0.000 0.572 86 Q N 3.380 123.119 119.800 -0.103 0.000 2.398 86 Q HA 0.328 4.668 4.340 0.000 0.000 0.251 86 Q C -0.935 175.104 176.000 0.065 0.000 0.999 86 Q CA -0.597 55.215 55.803 0.016 0.000 0.874 86 Q CB 1.734 30.497 28.738 0.043 0.000 1.215 86 Q HN 0.412 nan 8.270 nan 0.000 0.470 87 V N 5.554 125.553 119.914 0.142 0.000 2.481 87 V HA 0.412 4.532 4.120 0.000 0.000 0.286 87 V C -2.062 174.127 176.094 0.158 0.000 1.042 87 V CA -1.650 60.763 62.300 0.188 0.000 0.928 87 V CB 1.636 33.633 31.823 0.290 0.000 0.986 87 V HN 0.653 nan 8.190 nan 0.000 0.462 88 P HA 0.568 nan 4.420 nan 0.000 0.303 88 P C -1.300 176.028 177.300 0.047 0.000 1.350 88 P CA -0.455 62.691 63.100 0.078 0.000 0.880 88 P CB 1.862 33.606 31.700 0.074 0.000 1.018 89 M N -0.071 119.537 119.600 0.014 0.000 2.755 89 M HA 0.396 4.876 4.480 0.000 0.000 0.276 89 M C -0.895 175.385 176.300 -0.033 0.000 1.129 89 M CA -0.673 54.616 55.300 -0.019 0.000 0.832 89 M CB 1.270 33.834 32.600 -0.061 0.000 1.700 89 M HN 0.159 nan 8.290 nan 0.000 0.518 90 E N 0.520 120.699 120.200 -0.035 0.000 2.552 90 E HA 0.259 4.609 4.350 0.000 0.000 0.269 90 E C -0.906 175.664 176.600 -0.050 0.000 1.287 90 E CA 0.243 56.624 56.400 -0.032 0.000 1.120 90 E CB 0.609 30.289 29.700 -0.033 0.000 1.010 90 E HN 0.414 nan 8.360 nan 0.000 0.489 91 V N 0.628 120.518 119.914 -0.039 0.000 2.841 91 V HA 0.130 4.250 4.120 0.000 0.000 0.310 91 V C -0.435 175.628 176.094 -0.052 0.000 1.090 91 V CA -0.489 61.781 62.300 -0.050 0.000 0.930 91 V CB 2.138 33.948 31.823 -0.021 0.000 1.014 91 V HN 0.746 nan 8.190 nan 0.000 0.425 92 S N 7.674 123.334 115.700 -0.067 0.000 2.711 92 S HA 0.004 4.474 4.470 0.000 0.000 0.320 92 S C -1.045 173.526 174.600 -0.049 0.000 1.240 92 S CA 0.386 58.550 58.200 -0.060 0.000 1.034 92 S CB 0.725 63.888 63.200 -0.062 0.000 0.741 92 S HN 0.742 nan 8.310 nan 0.000 0.496 93 P HA -0.189 nan 4.420 nan 0.000 0.213 93 P C 1.280 178.553 177.300 -0.044 0.000 1.170 93 P CA 1.375 64.453 63.100 -0.037 0.000 0.898 93 P CB -0.014 31.667 31.700 -0.030 0.000 0.787 94 R N -0.080 120.394 120.500 -0.043 0.000 2.148 94 R HA -0.192 4.148 4.340 0.000 0.000 0.230 94 R C 2.726 178.986 176.300 -0.066 0.000 1.120 94 R CA 1.914 57.985 56.100 -0.048 0.000 0.902 94 R CB -1.189 29.086 30.300 -0.043 0.000 0.839 94 R HN 0.086 nan 8.270 nan 0.000 0.431 95 R N 1.129 121.588 120.500 -0.069 0.000 2.206 95 R HA -0.357 3.983 4.340 0.000 0.000 0.240 95 R C 2.462 178.696 176.300 -0.111 0.000 1.117 95 R CA 2.541 58.588 56.100 -0.088 0.000 0.915 95 R CB -0.578 29.681 30.300 -0.069 0.000 0.888 95 R HN 0.418 nan 8.270 nan 0.000 0.432 96 Q N -0.219 119.533 119.800 -0.080 0.000 2.207 96 Q HA -0.352 3.988 4.340 0.000 0.000 0.215 96 Q C 2.146 178.082 176.000 -0.106 0.000 1.006 96 Q CA 2.583 58.344 55.803 -0.070 0.000 0.903 96 Q CB -0.142 28.573 28.738 -0.039 0.000 0.947 96 Q HN 0.634 nan 8.270 nan 0.000 0.414 97 Q N -1.003 118.736 119.800 -0.102 0.000 2.033 97 Q HA -0.097 4.243 4.340 0.000 0.000 0.196 97 Q C 2.185 178.092 176.000 -0.154 0.000 0.970 97 Q CA 1.292 57.030 55.803 -0.109 0.000 0.828 97 Q CB 0.017 28.710 28.738 -0.076 0.000 0.895 97 Q HN 0.322 nan 8.270 nan 0.000 0.440 98 S N 1.246 116.856 115.700 -0.150 0.000 2.369 98 S HA -0.232 4.238 4.470 0.000 0.000 0.225 98 S C 1.936 176.351 174.600 -0.309 0.000 1.043 98 S CA 1.581 59.676 58.200 -0.175 0.000 1.074 98 S CB -0.611 62.501 63.200 -0.146 0.000 0.962 98 S HN 0.361 nan 8.310 nan 0.000 0.433 99 L N 0.969 121.939 121.223 -0.422 0.000 1.991 99 L HA -0.315 4.025 4.340 0.000 0.000 0.221 99 L C 2.692 178.913 176.870 -1.081 0.000 1.079 99 L CA 1.575 55.890 54.840 -0.874 0.000 0.778 99 L CB -0.983 40.574 42.059 -0.836 0.000 0.893 99 L HN 0.392 nan 8.230 nan 0.000 0.437 100 A N 0.180 122.652 122.820 -0.580 0.000 1.862 100 A HA -0.281 4.039 4.320 0.000 0.000 0.214 100 A C 2.090 179.572 177.584 -0.169 0.000 1.228 100 A CA 2.180 54.069 52.037 -0.247 0.000 0.665 100 A CB -1.185 17.749 19.000 -0.110 0.000 0.845 100 A HN 0.353 nan 8.150 nan 0.000 0.459 101 L N -1.259 119.905 121.223 -0.098 0.000 2.169 101 L HA -0.418 3.922 4.340 0.000 0.000 0.244 101 L C 2.712 179.607 176.870 0.042 0.000 1.122 101 L CA 2.663 57.539 54.840 0.061 0.000 0.848 101 L CB -0.820 41.254 42.059 0.025 0.000 0.953 101 L HN 0.654 nan 8.230 nan 0.000 0.447 102 R N -0.851 119.566 120.500 -0.139 0.000 2.222 102 R HA -0.274 4.066 4.340 0.000 0.000 0.235 102 R C 2.179 178.497 176.300 0.031 0.000 1.112 102 R CA 2.899 58.913 56.100 -0.142 0.000 0.897 102 R CB -0.603 29.519 30.300 -0.297 0.000 0.882 102 R HN 0.408 nan 8.270 nan 0.000 0.429 103 W N 0.668 121.994 121.300 0.043 0.000 2.290 103 W HA -0.285 4.375 4.660 0.000 0.000 0.323 103 W C 2.166 178.732 176.519 0.079 0.000 1.260 103 W CA 0.780 58.153 57.345 0.047 0.000 1.266 103 W CB -1.313 28.169 29.460 0.036 0.000 1.149 103 W HN 0.291 nan 8.180 nan 0.000 0.482 104 L N -0.306 121.126 121.223 0.349 0.000 2.030 104 L HA -0.288 4.052 4.340 0.000 0.000 0.222 104 L C 2.166 179.225 176.870 0.316 0.000 1.082 104 L CA 2.132 57.169 54.840 0.328 0.000 0.785 104 L CB -2.037 40.269 42.059 0.412 0.000 0.895 104 L HN -0.084 nan 8.230 nan 0.000 0.439 105 V N -0.369 119.694 119.914 0.248 0.000 2.259 105 V HA -0.340 3.780 4.120 0.000 0.000 0.229 105 V C 2.413 178.582 176.094 0.125 0.000 1.012 105 V CA 1.792 64.159 62.300 0.113 0.000 0.995 105 V CB -0.896 30.887 31.823 -0.068 0.000 0.645 105 V HN 0.468 nan 8.190 nan 0.000 0.468 106 Q N -0.060 119.801 119.800 0.102 0.000 2.135 106 Q HA -0.423 3.917 4.340 0.000 0.000 0.218 106 Q C 2.191 178.258 176.000 0.112 0.000 1.058 106 Q CA 2.550 58.416 55.803 0.104 0.000 0.926 106 Q CB -0.966 27.855 28.738 0.139 0.000 1.065 106 Q HN 0.714 nan 8.270 nan 0.000 0.433 107 A N 0.982 123.888 122.820 0.142 0.000 1.891 107 A HA -0.345 3.975 4.320 0.000 0.000 0.221 107 A C 2.350 180.001 177.584 0.112 0.000 1.394 107 A CA 3.139 55.249 52.037 0.121 0.000 0.730 107 A CB -1.658 17.430 19.000 0.148 0.000 0.845 107 A HN 0.624 nan 8.150 nan 0.000 0.471 108 A N -0.740 122.165 122.820 0.142 0.000 1.896 108 A HA -0.343 3.977 4.320 0.000 0.000 0.220 108 A C 2.002 179.650 177.584 0.107 0.000 1.206 108 A CA 2.398 54.519 52.037 0.140 0.000 0.647 108 A CB -1.052 18.057 19.000 0.181 0.000 0.828 108 A HN 0.709 nan 8.150 nan 0.000 0.455 109 N N -0.428 118.329 118.700 0.094 0.000 2.069 109 N HA -0.202 4.538 4.740 0.000 0.000 0.191 109 N C 1.897 177.443 175.510 0.060 0.000 1.031 109 N CA 1.764 54.855 53.050 0.069 0.000 0.852 109 N CB -0.475 38.044 38.487 0.054 0.000 1.018 109 N HN 0.694 nan 8.380 nan 0.000 0.423 110 Q N 0.510 120.347 119.800 0.061 0.000 2.308 110 Q HA -0.069 4.271 4.340 0.000 0.000 0.209 110 Q C 0.694 176.721 176.000 0.045 0.000 0.985 110 Q CA 0.788 56.620 55.803 0.047 0.000 0.881 110 Q CB 0.005 28.770 28.738 0.045 0.000 0.917 110 Q HN 0.314 nan 8.270 nan 0.000 0.443 111 R N 1.280 121.814 120.500 0.057 0.000 2.861 111 R HA 0.010 4.350 4.340 0.000 0.000 0.268 111 R C -2.130 174.199 176.300 0.049 0.000 1.027 111 R CA -0.726 55.407 56.100 0.055 0.000 1.163 111 R CB 0.090 30.438 30.300 0.079 0.000 1.060 111 R HN -0.005 nan 8.270 nan 0.000 0.483 112 P HA 0.256 nan 4.420 nan 0.000 0.213 112 P C -1.500 175.829 177.300 0.049 0.000 1.840 112 P CA -0.247 62.875 63.100 0.036 0.000 1.192 112 P CB 1.188 32.901 31.700 0.022 0.000 1.717 113 E N 2.010 122.248 120.200 0.063 0.000 2.393 113 E HA 0.354 4.704 4.350 0.000 0.000 0.273 113 E C 0.848 177.484 176.600 0.060 0.000 0.918 113 E CA -0.812 55.636 56.400 0.078 0.000 0.773 113 E CB 1.975 31.749 29.700 0.123 0.000 1.275 113 E HN 0.094 nan 8.360 nan 0.000 0.451 114 R N 0.870 121.404 120.500 0.056 0.000 2.082 114 R HA 0.120 4.460 4.340 0.000 0.000 0.218 114 R C 0.832 177.156 176.300 0.041 0.000 1.171 114 R CA 0.633 56.758 56.100 0.042 0.000 0.914 114 R CB -0.692 29.630 30.300 0.037 0.000 0.806 114 R HN 0.396 nan 8.270 nan 0.000 0.453 115 R N 0.265 120.789 120.500 0.039 0.000 2.758 115 R HA 0.007 4.347 4.340 0.000 0.000 0.263 115 R C 1.399 177.724 176.300 0.042 0.000 1.010 115 R CA 0.266 56.386 56.100 0.034 0.000 1.114 115 R CB 0.308 30.623 30.300 0.025 0.000 0.985 115 R HN 0.397 nan 8.270 nan 0.000 0.439 116 A N 2.581 125.424 122.820 0.039 0.000 1.831 116 A HA -0.075 4.245 4.320 0.000 0.000 0.213 116 A C 2.131 179.750 177.584 0.058 0.000 1.223 116 A CA 1.337 53.403 52.037 0.048 0.000 0.604 116 A CB -1.096 17.928 19.000 0.039 0.000 0.878 116 A HN 0.868 nan 8.150 nan 0.000 0.450 117 A N 0.125 122.975 122.820 0.050 0.000 1.883 117 A HA -0.297 4.023 4.320 0.000 0.000 0.226 117 A C 2.365 179.972 177.584 0.038 0.000 1.512 117 A CA 4.189 56.256 52.037 0.051 0.000 0.738 117 A CB -2.040 16.977 19.000 0.029 0.000 0.848 117 A HN 1.430 nan 8.150 nan 0.000 0.477 118 V N -1.311 118.600 119.914 -0.006 0.000 2.248 118 V HA -0.467 3.653 4.120 0.000 0.000 0.254 118 V C 2.216 178.308 176.094 -0.003 0.000 1.050 118 V CA 3.083 65.335 62.300 -0.080 0.000 1.063 118 V CB -1.775 30.003 31.823 -0.074 0.000 0.688 118 V HN 0.717 nan 8.190 nan 0.000 0.474 119 R N 0.159 120.717 120.500 0.098 0.000 2.273 119 R HA -0.252 4.088 4.340 0.000 0.000 0.229 119 R C 2.310 178.712 176.300 0.170 0.000 1.104 119 R CA 2.627 58.824 56.100 0.162 0.000 0.870 119 R CB -1.247 29.131 30.300 0.130 0.000 0.894 119 R HN 0.554 nan 8.270 nan 0.000 0.421 120 I N 0.783 121.458 120.570 0.176 0.000 2.181 120 I HA -0.386 3.784 4.170 0.000 0.000 0.240 120 I C 2.621 178.869 176.117 0.218 0.000 1.006 120 I CA 2.028 63.480 61.300 0.253 0.000 1.284 120 I CB -1.902 36.287 38.000 0.316 0.000 0.990 120 I HN 0.409 nan 8.210 nan 0.000 0.408 121 A N -0.003 122.898 122.820 0.134 0.000 1.848 121 A HA -0.270 4.050 4.320 0.000 0.000 0.211 121 A C 2.139 179.800 177.584 0.129 0.000 1.225 121 A CA 2.008 54.090 52.037 0.075 0.000 0.637 121 A CB -1.630 17.346 19.000 -0.039 0.000 0.867 121 A HN 0.581 nan 8.150 nan 0.000 0.463 122 H N -1.226 117.883 119.070 0.064 0.000 2.297 122 H HA -0.326 4.230 4.556 0.000 0.000 0.277 122 H C 2.227 177.590 175.328 0.058 0.000 1.141 122 H CA 2.182 58.262 56.048 0.053 0.000 1.159 122 H CB -0.033 29.759 29.762 0.049 0.000 1.378 122 H HN 0.681 nan 8.280 nan 0.000 0.482 123 E N 0.853 121.184 120.200 0.219 0.000 2.028 123 E HA -0.123 4.227 4.350 0.000 0.000 0.191 123 E C 2.272 178.950 176.600 0.130 0.000 0.988 123 E CA 0.922 57.410 56.400 0.147 0.000 0.799 123 E CB -0.465 29.326 29.700 0.152 0.000 0.755 123 E HN 0.464 nan 8.360 nan 0.000 0.447 124 L N -0.170 121.142 121.223 0.148 0.000 2.270 124 L HA -0.254 4.086 4.340 0.000 0.000 0.217 124 L C 2.183 179.100 176.870 0.080 0.000 1.107 124 L CA 1.378 56.288 54.840 0.116 0.000 0.772 124 L CB -0.155 41.989 42.059 0.141 0.000 0.902 124 L HN 0.384 nan 8.230 nan 0.000 0.439 125 M N -1.687 117.966 119.600 0.089 0.000 2.287 125 M HA -0.116 4.364 4.480 0.000 0.000 0.266 125 M C 1.562 177.894 176.300 0.053 0.000 1.079 125 M CA 1.091 56.431 55.300 0.067 0.000 1.146 125 M CB -0.325 32.325 32.600 0.083 0.000 1.374 125 M HN 0.056 nan 8.290 nan 0.000 0.435 126 D N 1.310 121.746 120.400 0.060 0.000 2.097 126 D HA -0.056 4.584 4.640 0.000 0.000 0.197 126 D C 2.018 178.339 176.300 0.035 0.000 0.984 126 D CA 1.566 55.591 54.000 0.041 0.000 0.826 126 D CB -0.247 40.578 40.800 0.041 0.000 0.973 126 D HN 0.312 nan 8.370 nan 0.000 0.460 127 A N 0.320 123.168 122.820 0.046 0.000 2.178 127 A HA 0.105 4.425 4.320 0.000 0.000 0.218 127 A C 2.073 179.668 177.584 0.019 0.000 1.157 127 A CA 1.683 53.743 52.037 0.039 0.000 0.689 127 A CB -0.326 18.707 19.000 0.056 0.000 0.787 127 A HN 0.230 nan 8.150 nan 0.000 0.465 128 A N -0.060 122.772 122.820 0.019 0.000 1.862 128 A HA 0.040 4.360 4.320 0.000 0.000 0.211 128 A C 1.785 179.373 177.584 0.007 0.000 1.220 128 A CA 1.025 53.067 52.037 0.007 0.000 0.616 128 A CB -0.345 18.663 19.000 0.013 0.000 0.878 128 A HN 0.498 nan 8.150 nan 0.000 0.453 129 E N -1.158 119.049 120.200 0.012 0.000 2.268 129 E HA 0.127 4.477 4.350 0.000 0.000 0.195 129 E C 1.126 177.730 176.600 0.006 0.000 0.995 129 E CA 0.528 56.933 56.400 0.009 0.000 0.836 129 E CB -0.125 29.581 29.700 0.011 0.000 0.763 129 E HN 0.798 nan 8.360 nan 0.000 0.491 130 G N 1.720 110.524 108.800 0.008 0.000 2.168 130 G HA2 -0.249 3.711 3.960 0.000 0.000 0.197 130 G HA3 -0.249 3.711 3.960 0.000 0.000 0.197 130 G C -0.003 174.899 174.900 0.004 0.000 0.997 130 G CA 0.095 45.199 45.100 0.006 0.000 0.658 130 G HN 0.282 nan 8.290 nan 0.000 0.513 131 K N -0.229 120.175 120.400 0.007 0.000 2.579 131 K HA 0.687 5.007 4.320 0.000 0.000 0.225 131 K C 0.024 176.629 176.600 0.009 0.000 0.992 131 K CA -0.446 55.843 56.287 0.004 0.000 1.018 131 K CB 1.763 34.264 32.500 0.001 0.000 1.249 131 K HN 1.000 nan 8.250 nan 0.000 0.489 132 G N 0.168 108.973 108.800 0.009 0.000 2.632 132 G HA2 0.409 4.369 3.960 0.000 0.000 0.292 132 G HA3 0.409 4.369 3.960 0.000 0.000 0.292 132 G C 0.370 175.276 174.900 0.010 0.000 1.465 132 G CA -0.551 44.560 45.100 0.018 0.000 0.824 132 G HN 0.327 nan 8.290 nan 0.000 0.509 133 G N 0.172 108.981 108.800 0.014 0.000 2.450 133 G HA2 0.110 4.070 3.960 0.000 0.000 0.220 133 G HA3 0.110 4.070 3.960 0.000 0.000 0.220 133 G C 1.962 176.862 174.900 -0.000 0.000 1.130 133 G CA 2.017 47.117 45.100 0.000 0.000 0.760 133 G HN 1.377 nan 8.290 nan 0.000 0.557 134 A N 0.446 123.293 122.820 0.045 0.000 1.859 134 A HA -0.044 4.276 4.320 0.000 0.000 0.217 134 A C 2.644 180.251 177.584 0.038 0.000 1.198 134 A CA 2.297 54.386 52.037 0.087 0.000 0.629 134 A CB -0.914 18.162 19.000 0.126 0.000 0.830 134 A HN 0.367 nan 8.150 nan 0.000 0.446 135 V N 0.443 120.371 119.914 0.023 0.000 2.250 135 V HA -0.365 3.755 4.120 0.000 0.000 0.250 135 V C 2.385 178.437 176.094 -0.070 0.000 1.060 135 V CA 2.333 64.632 62.300 -0.003 0.000 1.030 135 V CB -0.976 30.846 31.823 -0.002 0.000 0.643 135 V HN 0.475 nan 8.190 nan 0.000 0.445 136 K N 0.542 120.893 120.400 -0.081 0.000 2.057 136 K HA -0.338 3.982 4.320 0.000 0.000 0.230 136 K C 1.963 178.442 176.600 -0.202 0.000 0.885 136 K CA 2.381 58.595 56.287 -0.121 0.000 1.000 136 K CB -1.066 31.363 32.500 -0.118 0.000 0.664 136 K HN 0.500 nan 8.250 nan 0.000 0.621 137 K N 0.645 120.839 120.400 -0.344 0.000 2.049 137 K HA -0.262 4.058 4.320 0.000 0.000 0.219 137 K C 2.231 178.548 176.600 -0.472 0.000 1.056 137 K CA 2.157 58.120 56.287 -0.539 0.000 0.946 137 K CB -0.333 31.506 32.500 -1.101 0.000 0.723 137 K HN 0.299 nan 8.250 nan 0.000 0.453 138 K N 1.180 121.312 120.400 -0.447 0.000 2.107 138 K HA -0.264 4.056 4.320 0.000 0.000 0.211 138 K C 1.858 178.404 176.600 -0.089 0.000 1.049 138 K CA 2.029 58.226 56.287 -0.150 0.000 0.927 138 K CB 0.011 32.531 32.500 0.033 0.000 0.714 138 K HN 0.272 nan 8.250 nan 0.000 0.452 139 E N 0.042 120.182 120.200 -0.100 0.000 2.016 139 E HA -0.148 4.202 4.350 0.000 0.000 0.190 139 E C 0.699 177.256 176.600 -0.072 0.000 0.985 139 E CA 1.069 57.431 56.400 -0.063 0.000 0.802 139 E CB -0.061 29.607 29.700 -0.054 0.000 0.762 139 E HN 0.296 nan 8.360 nan 0.000 0.448 140 D N -0.013 120.324 120.400 -0.106 0.000 3.038 140 D HA 0.045 4.685 4.640 0.000 0.000 0.243 140 D C 0.180 176.416 176.300 -0.106 0.000 1.245 140 D CA 0.038 53.983 54.000 -0.093 0.000 0.871 140 D CB 0.374 41.117 40.800 -0.094 0.000 1.089 140 D HN -0.110 nan 8.370 nan 0.000 0.464 141 V N -0.406 119.456 119.914 -0.087 0.000 3.193 141 V HA 0.035 4.155 4.120 0.000 0.000 0.237 141 V C 1.843 177.937 176.094 0.001 0.000 1.447 141 V CA 0.056 62.325 62.300 -0.051 0.000 1.227 141 V CB 0.408 32.186 31.823 -0.074 0.000 1.040 141 V HN 0.158 nan 8.190 nan 0.000 0.458 142 E N 0.590 120.788 120.200 -0.003 0.000 2.076 142 E HA -0.074 4.276 4.350 0.000 0.000 0.190 142 E C 2.232 178.837 176.600 0.007 0.000 0.979 142 E CA 0.728 57.137 56.400 0.014 0.000 0.807 142 E CB 0.006 29.713 29.700 0.013 0.000 0.761 142 E HN 0.433 nan 8.360 nan 0.000 0.454 143 R N 0.540 121.036 120.500 -0.007 0.000 2.112 143 R HA -0.174 4.166 4.340 0.000 0.000 0.242 143 R C 2.503 178.805 176.300 0.005 0.000 1.137 143 R CA 1.563 57.659 56.100 -0.006 0.000 0.944 143 R CB -0.367 29.922 30.300 -0.018 0.000 0.857 143 R HN 0.201 nan 8.270 nan 0.000 0.435 144 M N 0.668 120.271 119.600 0.005 0.000 2.308 144 M HA -0.221 4.259 4.480 0.000 0.000 0.257 144 M C 1.863 178.183 176.300 0.033 0.000 1.070 144 M CA 1.838 57.150 55.300 0.020 0.000 1.080 144 M CB -1.190 31.425 32.600 0.024 0.000 1.274 144 M HN 0.224 nan 8.290 nan 0.000 0.434 145 A N -0.187 122.654 122.820 0.036 0.000 2.238 145 A HA -0.051 4.269 4.320 0.000 0.000 0.276 145 A C 0.963 178.566 177.584 0.032 0.000 1.464 145 A CA -0.092 51.971 52.037 0.043 0.000 0.835 145 A CB -0.442 18.583 19.000 0.041 0.000 1.277 145 A HN 0.569 nan 8.150 nan 0.000 0.534 146 E N -2.348 117.869 120.200 0.029 0.000 2.113 146 E HA -0.239 4.111 4.350 0.000 0.000 0.203 146 E C 0.500 177.109 176.600 0.014 0.000 1.346 146 E CA 1.062 57.472 56.400 0.018 0.000 0.708 146 E CB -1.415 28.292 29.700 0.011 0.000 1.085 146 E HN 1.205 nan 8.360 nan 0.000 0.338 147 A N -0.018 122.816 122.820 0.022 0.000 2.590 147 A HA 0.055 4.375 4.320 0.000 0.000 0.153 147 A C 0.828 178.432 177.584 0.033 0.000 1.705 147 A CA -0.004 52.045 52.037 0.019 0.000 1.228 147 A CB 0.372 19.385 19.000 0.021 0.000 1.463 147 A HN 0.187 nan 8.150 nan 0.000 0.425 148 N N -0.065 118.670 118.700 0.058 0.000 2.234 148 N HA 0.120 4.860 4.740 0.000 0.000 0.227 148 N C 1.026 176.598 175.510 0.102 0.000 1.151 148 N CA -0.212 52.908 53.050 0.115 0.000 0.865 148 N CB 0.501 39.081 38.487 0.155 0.000 1.066 148 N HN 0.452 nan 8.380 nan 0.000 0.515 149 R N 1.236 121.757 120.500 0.034 0.000 2.285 149 R HA 0.045 4.385 4.340 0.000 0.000 0.213 149 R C 1.788 178.064 176.300 -0.041 0.000 1.068 149 R CA 0.642 56.751 56.100 0.014 0.000 1.004 149 R CB 0.045 30.346 30.300 0.000 0.000 0.873 149 R HN 0.135 nan 8.270 nan 0.000 0.467 150 A N 0.121 122.866 122.820 -0.125 0.000 1.997 150 A HA -0.198 4.122 4.320 0.000 0.000 0.221 150 A C 0.797 178.154 177.584 -0.377 0.000 1.172 150 A CA 1.206 53.060 52.037 -0.304 0.000 0.645 150 A CB -0.418 18.287 19.000 -0.492 0.000 0.813 150 A HN 0.479 nan 8.150 nan 0.000 0.454 151 Y N -0.904 119.309 120.300 -0.145 0.000 2.867 151 Y HA 0.481 5.031 4.550 0.000 0.000 0.351 151 Y C 1.849 177.512 175.900 -0.395 0.000 1.046 151 Y CA -0.262 57.574 58.100 -0.439 0.000 1.520 151 Y CB -0.365 37.914 38.460 -0.301 0.000 1.337 151 Y HN 0.310 nan 8.280 nan 0.000 0.525 152 A N 0.613 123.407 122.820 -0.042 0.000 1.845 152 A HA -0.242 4.078 4.320 0.000 0.000 0.215 152 A C 1.945 179.519 177.584 -0.016 0.000 1.195 152 A CA 1.889 53.943 52.037 0.028 0.000 0.616 152 A CB -0.970 18.076 19.000 0.077 0.000 0.832 152 A HN 0.719 nan 8.150 nan 0.000 0.443 153 H N -1.816 117.170 119.070 -0.141 0.000 2.553 153 H HA -0.143 4.413 4.556 0.000 0.000 0.292 153 H C 0.451 175.847 175.328 0.114 0.000 1.069 153 H CA 1.127 57.131 56.048 -0.074 0.000 1.203 153 H CB -1.099 28.576 29.762 -0.146 0.000 1.346 153 H HN 0.776 nan 8.280 nan 0.000 0.608 154 Y N 0.902 121.126 120.300 -0.127 0.000 2.607 154 Y HA 0.247 4.797 4.550 -0.000 0.000 0.266 154 Y C 0.596 176.593 175.900 0.160 0.000 1.178 154 Y CA -0.879 57.217 58.100 -0.007 0.000 1.226 154 Y CB 0.524 38.949 38.460 -0.059 0.000 1.144 154 Y HN -0.019 nan 8.280 nan 0.000 0.528 155 R N 2.696 123.357 120.500 0.268 0.000 2.480 155 R HA -0.062 4.278 4.340 0.000 0.000 0.303 155 R C -0.410 176.042 176.300 0.254 0.000 0.985 155 R CA 0.299 56.521 56.100 0.204 0.000 1.051 155 R CB 0.140 30.492 30.300 0.087 0.000 0.935 155 R HN 0.349 nan 8.270 nan 0.000 0.410 156 W N 0.000 121.334 121.300 0.057 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.369 57.345 0.039 0.000 1.226 156 W CB 0.000 29.476 29.460 0.027 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535