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 3ohy_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 0.000 177.578 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 R N 0.955 121.450 120.500 -0.007 0.000 2.161 3 R HA 0.032 4.372 4.340 0.000 0.000 0.213 3 R C 1.910 178.204 176.300 -0.011 0.000 1.055 3 R CA 1.364 57.459 56.100 -0.008 0.000 0.996 3 R CB 0.035 30.332 30.300 -0.004 0.000 0.901 3 R HN 0.832 nan 8.270 nan 0.000 0.456 4 R N -0.293 120.201 120.500 -0.010 0.000 2.052 4 R HA 0.040 4.380 4.340 0.000 0.000 0.224 4 R C 0.637 176.929 176.300 -0.014 0.000 1.165 4 R CA 0.779 56.872 56.100 -0.011 0.000 0.939 4 R CB -0.145 30.150 30.300 -0.009 0.000 0.834 4 R HN -0.109 nan 8.270 nan 0.000 0.435 5 R N 0.390 120.881 120.500 -0.014 0.000 2.553 5 R HA 0.206 4.546 4.340 0.000 0.000 0.263 5 R C 0.943 177.232 176.300 -0.019 0.000 1.066 5 R CA -0.168 55.923 56.100 -0.015 0.000 1.135 5 R CB 0.370 30.663 30.300 -0.013 0.000 1.148 5 R HN 0.050 nan 8.270 nan 0.000 0.558 6 R N 0.794 121.282 120.500 -0.020 0.000 2.310 6 R HA 0.222 4.562 4.340 0.000 0.000 0.202 6 R C -0.677 175.610 176.300 -0.023 0.000 0.933 6 R CA 0.735 56.821 56.100 -0.025 0.000 1.054 6 R CB 0.022 30.307 30.300 -0.025 0.000 0.985 6 R HN 0.744 nan 8.270 nan 0.000 0.489 7 A N 2.152 124.961 122.820 -0.019 0.000 1.442 7 A HA -0.165 4.155 4.320 0.000 0.000 0.185 7 A C -0.669 176.905 177.584 -0.017 0.000 1.221 7 A CA 0.780 52.806 52.037 -0.017 0.000 0.594 7 A CB -0.564 18.426 19.000 -0.018 0.000 1.144 7 A HN 0.468 nan 8.150 nan 0.000 0.160 8 E N 1.775 121.966 120.200 -0.015 0.000 2.227 8 E HA 0.388 4.738 4.350 0.000 0.000 0.282 8 E C 0.208 176.800 176.600 -0.014 0.000 1.015 8 E CA -0.767 55.624 56.400 -0.014 0.000 0.823 8 E CB 1.487 31.180 29.700 -0.012 0.000 1.081 8 E HN 0.576 nan 8.360 nan 0.000 0.396 9 V N 3.798 123.703 119.914 -0.014 0.000 2.450 9 V HA -0.015 4.105 4.120 0.000 0.000 0.281 9 V C 1.017 177.104 176.094 -0.012 0.000 1.019 9 V CA 0.144 62.435 62.300 -0.014 0.000 1.062 9 V CB -0.168 31.646 31.823 -0.015 0.000 0.979 9 V HN 0.525 nan 8.190 nan 0.000 0.477 10 R N 3.925 124.417 120.500 -0.013 0.000 2.421 10 R HA 0.144 4.484 4.340 0.000 0.000 0.305 10 R C 0.082 176.377 176.300 -0.009 0.000 1.039 10 R CA -0.383 55.711 56.100 -0.011 0.000 1.003 10 R CB 0.397 30.689 30.300 -0.012 0.000 0.959 10 R HN 0.736 nan 8.270 nan 0.000 0.427 11 Q N 2.905 122.701 119.800 -0.006 0.000 2.354 11 Q HA 0.302 4.642 4.340 0.000 0.000 0.244 11 Q C -0.683 175.315 176.000 -0.003 0.000 0.969 11 Q CA -0.011 55.790 55.803 -0.003 0.000 0.885 11 Q CB 1.168 29.905 28.738 -0.001 0.000 1.241 11 Q HN 0.589 nan 8.270 nan 0.000 0.461 12 L N 1.210 122.433 121.223 -0.000 0.000 2.331 12 L HA 0.446 4.786 4.340 0.000 0.000 0.268 12 L C -0.343 176.530 176.870 0.006 0.000 1.015 12 L CA -0.800 54.040 54.840 -0.000 0.000 0.807 12 L CB 1.748 43.806 42.059 -0.002 0.000 1.293 12 L HN 0.560 nan 8.230 nan 0.000 0.451 13 Q N 2.442 122.246 119.800 0.007 0.000 2.398 13 Q HA 0.336 4.676 4.340 0.000 0.000 0.251 13 Q C -2.327 173.687 176.000 0.022 0.000 0.999 13 Q CA -1.750 54.062 55.803 0.014 0.000 0.874 13 Q CB 1.344 30.090 28.738 0.013 0.000 1.215 13 Q HN 0.257 nan 8.270 nan 0.000 0.470 14 P HA -0.136 nan 4.420 nan 0.000 0.268 14 P C -0.544 176.792 177.300 0.060 0.000 1.189 14 P CA 0.197 63.324 63.100 0.045 0.000 0.771 14 P CB 0.482 32.211 31.700 0.048 0.000 0.822 15 D N 0.195 120.647 120.400 0.088 0.000 2.362 15 D HA 0.002 4.642 4.640 0.000 0.000 0.238 15 D C 1.032 177.412 176.300 0.132 0.000 1.212 15 D CA 0.223 54.304 54.000 0.135 0.000 0.902 15 D CB 0.468 41.400 40.800 0.219 0.000 1.180 15 D HN 0.189 nan 8.370 nan 0.000 0.445 16 L N 1.464 122.775 121.223 0.147 0.000 2.253 16 L HA 0.037 4.377 4.340 0.000 0.000 0.205 16 L C 2.050 178.947 176.870 0.046 0.000 1.078 16 L CA 0.018 54.907 54.840 0.081 0.000 0.805 16 L CB -0.175 41.919 42.059 0.060 0.000 0.963 16 L HN 0.277 nan 8.230 nan 0.000 0.459 17 V N -1.490 118.475 119.914 0.085 0.000 2.599 17 V HA -0.128 3.992 4.120 0.000 0.000 0.245 17 V C 1.771 177.788 176.094 -0.127 0.000 1.046 17 V CA 1.439 63.691 62.300 -0.080 0.000 1.065 17 V CB -0.291 31.386 31.823 -0.243 0.000 0.703 17 V HN 0.282 nan 8.190 nan 0.000 0.464 18 Y N 0.125 120.511 120.300 0.143 0.000 2.559 18 Y HA 0.505 5.055 4.550 0.000 0.000 0.279 18 Y C 1.881 177.834 175.900 0.089 0.000 1.117 18 Y CA 0.547 58.721 58.100 0.123 0.000 1.263 18 Y CB 0.184 38.748 38.460 0.175 0.000 1.230 18 Y HN 0.265 nan 8.280 nan 0.000 0.528 19 G N 1.152 110.099 108.800 0.245 0.000 2.255 19 G HA2 -0.208 3.752 3.960 0.000 0.000 0.239 19 G HA3 -0.208 3.752 3.960 0.000 0.000 0.239 19 G C -0.758 174.219 174.900 0.129 0.000 1.083 19 G CA 0.222 45.410 45.100 0.145 0.000 0.826 19 G HN 0.325 nan 8.290 nan 0.000 0.493 20 D N -0.756 119.725 120.400 0.135 0.000 2.671 20 D HA 0.448 5.088 4.640 0.000 0.000 0.232 20 D C 1.643 177.983 176.300 0.067 0.000 1.114 20 D CA 0.048 54.108 54.000 0.099 0.000 0.858 20 D CB 2.243 43.112 40.800 0.116 0.000 1.544 20 D HN 0.454 nan 8.370 nan 0.000 0.471 21 V N 1.852 121.798 119.914 0.055 0.000 3.141 21 V HA -0.051 4.070 4.120 0.000 0.000 0.265 21 V C 1.923 178.042 176.094 0.042 0.000 1.126 21 V CA 0.650 62.972 62.300 0.038 0.000 1.141 21 V CB -0.495 31.346 31.823 0.030 0.000 0.743 21 V HN 0.454 nan 8.190 nan 0.000 0.492 22 L N -0.141 121.126 121.223 0.074 0.000 2.202 22 L HA 0.200 4.540 4.340 0.000 0.000 0.205 22 L C 2.375 179.343 176.870 0.164 0.000 1.083 22 L CA 1.493 56.411 54.840 0.130 0.000 0.790 22 L CB -0.203 41.952 42.059 0.160 0.000 0.942 22 L HN 0.094 nan 8.230 nan 0.000 0.452 23 V N 0.072 120.003 119.914 0.030 0.000 2.295 23 V HA -0.300 3.820 4.120 0.000 0.000 0.246 23 V C 2.762 178.631 176.094 -0.375 0.000 1.049 23 V CA 2.201 64.308 62.300 -0.322 0.000 1.024 23 V CB -1.326 30.336 31.823 -0.269 0.000 0.648 23 V HN 0.742 nan 8.190 nan 0.000 0.447 24 T N -0.311 114.140 114.554 -0.171 0.000 2.665 24 T HA -0.264 4.086 4.350 0.000 0.000 0.268 24 T C 1.904 176.527 174.700 -0.128 0.000 1.035 24 T CA 1.835 63.849 62.100 -0.143 0.000 1.151 24 T CB -0.717 68.121 68.868 -0.051 0.000 0.862 24 T HN 0.496 nan 8.240 nan 0.000 0.438 25 A N 0.211 123.004 122.820 -0.045 0.000 2.070 25 A HA 0.138 4.458 4.320 0.000 0.000 0.220 25 A C 2.012 179.605 177.584 0.014 0.000 1.159 25 A CA 1.321 53.353 52.037 -0.008 0.000 0.656 25 A CB -1.029 17.991 19.000 0.034 0.000 0.800 25 A HN 0.610 nan 8.150 nan 0.000 0.453 26 F N -0.253 119.615 119.950 -0.135 0.000 2.335 26 F HA 0.057 4.584 4.527 0.000 0.000 0.296 26 F C 1.679 177.332 175.800 -0.245 0.000 1.091 26 F CA 0.876 58.806 58.000 -0.117 0.000 1.399 26 F CB -0.061 38.921 39.000 -0.029 0.000 1.067 26 F HN 0.129 nan 8.300 nan 0.000 0.520 27 I N 0.988 121.339 120.570 -0.365 0.000 2.226 27 I HA -0.315 3.855 4.170 0.000 0.000 0.245 27 I C 1.997 177.947 176.117 -0.278 0.000 1.100 27 I CA 1.226 62.295 61.300 -0.385 0.000 1.374 27 I CB -0.763 37.013 38.000 -0.373 0.000 1.057 27 I HN 0.113 nan 8.210 nan 0.000 0.413 28 N N 0.552 119.128 118.700 -0.207 0.000 2.289 28 N HA -0.136 4.604 4.740 0.000 0.000 0.184 28 N C 1.648 177.061 175.510 -0.160 0.000 1.016 28 N CA 0.903 53.865 53.050 -0.146 0.000 0.872 28 N CB -0.189 38.238 38.487 -0.100 0.000 0.973 28 N HN 0.331 nan 8.380 nan 0.000 0.433 29 K N 0.668 120.937 120.400 -0.217 0.000 2.228 29 K HA 0.102 4.422 4.320 0.000 0.000 0.202 29 K C 1.739 178.181 176.600 -0.263 0.000 1.051 29 K CA 0.277 56.434 56.287 -0.218 0.000 0.960 29 K CB 0.062 32.427 32.500 -0.225 0.000 0.743 29 K HN 0.215 nan 8.250 nan 0.000 0.458 30 I N 0.797 121.150 120.570 -0.362 0.000 2.617 30 I HA -0.032 4.138 4.170 0.000 0.000 0.256 30 I C 1.378 177.398 176.117 -0.162 0.000 1.167 30 I CA 0.239 61.366 61.300 -0.289 0.000 1.469 30 I CB -0.668 37.136 38.000 -0.326 0.000 1.098 30 I HN 0.160 nan 8.210 nan 0.000 0.436 31 M N 2.645 122.156 119.600 -0.148 0.000 2.513 31 M HA -0.020 4.460 4.480 0.000 0.000 0.341 31 M C 0.488 176.745 176.300 -0.072 0.000 1.689 31 M CA 0.493 55.737 55.300 -0.092 0.000 1.202 31 M CB -0.060 32.490 32.600 -0.083 0.000 1.996 31 M HN 0.025 nan 8.290 nan 0.000 0.458 32 R N 4.899 125.366 120.500 -0.054 0.000 2.575 32 R HA 0.179 4.519 4.340 0.000 0.000 0.281 32 R C -1.057 175.226 176.300 -0.028 0.000 1.272 32 R CA 0.051 56.126 56.100 -0.041 0.000 1.417 32 R CB 0.193 30.471 30.300 -0.036 0.000 1.121 32 R HN 0.854 nan 8.270 nan 0.000 0.583 33 D N 1.795 122.179 120.400 -0.027 0.000 4.280 33 D HA -0.087 4.553 4.640 0.000 0.000 0.110 33 D C 0.225 176.514 176.300 -0.019 0.000 0.445 33 D CA 0.937 54.925 54.000 -0.020 0.000 0.625 33 D CB -0.962 39.830 40.800 -0.014 0.000 1.582 33 D HN 0.738 nan 8.370 nan 0.000 0.159 34 G N 1.605 110.391 108.800 -0.024 0.000 2.256 34 G HA2 -0.325 3.635 3.960 0.000 0.000 0.272 34 G HA3 -0.325 3.635 3.960 0.000 0.000 0.272 34 G C 0.072 174.963 174.900 -0.015 0.000 1.076 34 G CA 0.520 45.607 45.100 -0.021 0.000 0.882 34 G HN 0.303 nan 8.290 nan 0.000 0.497 35 K N -0.123 120.267 120.400 -0.016 0.000 2.724 35 K HA 0.317 4.637 4.320 0.000 0.000 0.198 35 K C 1.398 177.995 176.600 -0.005 0.000 1.099 35 K CA -0.362 55.920 56.287 -0.008 0.000 1.025 35 K CB 0.927 33.424 32.500 -0.006 0.000 1.509 35 K HN 0.259 nan 8.250 nan 0.000 0.564 36 K N 1.077 121.474 120.400 -0.005 0.000 2.189 36 K HA -0.267 4.053 4.320 0.000 0.000 0.207 36 K C 1.282 177.894 176.600 0.020 0.000 1.046 36 K CA 1.669 57.955 56.287 -0.001 0.000 0.928 36 K CB 0.124 32.626 32.500 0.002 0.000 0.720 36 K HN 0.285 nan 8.250 nan 0.000 0.458 37 N N 0.819 119.536 118.700 0.028 0.000 2.039 37 N HA -0.180 4.560 4.740 0.000 0.000 0.193 37 N C 1.563 177.104 175.510 0.052 0.000 1.044 37 N CA 1.091 54.170 53.050 0.048 0.000 0.847 37 N CB -0.430 38.081 38.487 0.039 0.000 1.030 37 N HN 0.170 nan 8.380 nan 0.000 0.422 38 L N 0.712 121.954 121.223 0.032 0.000 2.549 38 L HA 0.069 4.409 4.340 0.000 0.000 0.229 38 L C 1.680 178.563 176.870 0.021 0.000 1.158 38 L CA 0.827 55.684 54.840 0.028 0.000 0.842 38 L CB -0.576 41.491 42.059 0.015 0.000 0.952 38 L HN 0.114 nan 8.230 nan 0.000 0.452 39 A N -1.078 121.747 122.820 0.010 0.000 1.924 39 A HA 0.290 4.610 4.320 0.000 0.000 0.211 39 A C 2.329 179.908 177.584 -0.007 0.000 1.198 39 A CA 0.759 52.782 52.037 -0.022 0.000 0.657 39 A CB -0.665 18.300 19.000 -0.058 0.000 0.852 39 A HN 0.417 nan 8.150 nan 0.000 0.454 40 A N -0.502 122.341 122.820 0.039 0.000 2.067 40 A HA 0.006 4.326 4.320 0.000 0.000 0.217 40 A C 2.143 179.851 177.584 0.207 0.000 1.156 40 A CA 1.029 53.120 52.037 0.089 0.000 0.683 40 A CB -0.352 18.802 19.000 0.256 0.000 0.808 40 A HN 0.448 nan 8.150 nan 0.000 0.455 41 R N -0.694 119.915 120.500 0.181 0.000 2.153 41 R HA 0.144 4.484 4.340 0.000 0.000 0.218 41 R C 1.384 177.766 176.300 0.137 0.000 1.072 41 R CA 0.995 57.210 56.100 0.191 0.000 0.990 41 R CB -0.164 30.209 30.300 0.122 0.000 0.889 41 R HN 0.575 nan 8.270 nan 0.000 0.452 42 I N -0.405 120.223 120.570 0.097 0.000 3.427 42 I HA -0.118 4.052 4.170 0.000 0.000 0.288 42 I C 1.694 177.878 176.117 0.111 0.000 1.249 42 I CA 0.166 61.514 61.300 0.080 0.000 1.421 42 I CB -0.048 37.984 38.000 0.054 0.000 1.086 42 I HN 0.059 nan 8.210 nan 0.000 0.448 43 F N 1.873 121.769 119.950 -0.090 0.000 2.074 43 F HA -0.191 4.336 4.527 0.000 0.000 0.293 43 F C 2.243 177.958 175.800 -0.142 0.000 1.116 43 F CA 1.586 59.485 58.000 -0.167 0.000 1.212 43 F CB -0.752 37.990 39.000 -0.431 0.000 0.998 43 F HN -0.041 nan 8.300 nan 0.000 0.471 44 Y N 0.355 120.600 120.300 -0.093 0.000 2.242 44 Y HA -0.169 4.382 4.550 0.000 0.000 0.291 44 Y C 2.167 178.002 175.900 -0.108 0.000 1.137 44 Y CA 1.013 59.001 58.100 -0.185 0.000 1.181 44 Y CB -0.666 37.797 38.460 0.005 0.000 0.989 44 Y HN 0.061 nan 8.280 nan 0.000 0.527 45 D N -0.065 120.396 120.400 0.101 0.000 2.264 45 D HA -0.107 4.533 4.640 0.000 0.000 0.208 45 D C 2.011 178.320 176.300 0.015 0.000 0.966 45 D CA 1.040 55.074 54.000 0.057 0.000 0.864 45 D CB -0.169 40.667 40.800 0.061 0.000 0.933 45 D HN 0.363 nan 8.370 nan 0.000 0.499 46 A N -0.586 122.222 122.820 -0.021 0.000 2.072 46 A HA -0.058 4.262 4.320 0.000 0.000 0.216 46 A C 2.169 179.715 177.584 -0.062 0.000 1.156 46 A CA 0.444 52.464 52.037 -0.027 0.000 0.701 46 A CB -0.442 18.557 19.000 -0.002 0.000 0.816 46 A HN 0.328 nan 8.150 nan 0.000 0.458 47 C N -0.430 118.795 119.300 -0.125 0.000 2.467 47 C HA 0.054 4.514 4.460 0.000 0.000 0.279 47 C C 2.442 177.428 174.990 -0.007 0.000 1.347 47 C CA 0.815 59.780 59.018 -0.088 0.000 1.748 47 C CB -0.822 26.855 27.740 -0.105 0.000 1.977 47 C HN 0.575 nan 8.230 nan 0.000 0.501 48 K N 0.785 121.189 120.400 0.008 0.000 2.439 48 K HA 0.033 4.353 4.320 0.000 0.000 0.197 48 K C 0.974 177.587 176.600 0.022 0.000 1.041 48 K CA 0.780 57.078 56.287 0.018 0.000 0.970 48 K CB 0.027 32.540 32.500 0.022 0.000 0.773 48 K HN 0.434 nan 8.250 nan 0.000 0.479 49 I N 0.816 121.401 120.570 0.025 0.000 3.875 49 I HA -0.007 4.163 4.170 0.000 0.000 0.329 49 I C 1.393 177.539 176.117 0.049 0.000 1.295 49 I CA 0.442 61.769 61.300 0.045 0.000 1.129 49 I CB -0.287 37.750 38.000 0.061 0.000 1.008 49 I HN 0.071 nan 8.210 nan 0.000 0.413 50 I N 0.370 120.957 120.570 0.029 0.000 2.731 50 I HA -0.071 4.099 4.170 0.000 0.000 0.260 50 I C 2.267 178.400 176.117 0.026 0.000 1.138 50 I CA 0.745 62.062 61.300 0.028 0.000 1.461 50 I CB -0.345 37.665 38.000 0.017 0.000 1.128 50 I HN 0.229 nan 8.210 nan 0.000 0.438 51 Q N 0.697 120.512 119.800 0.024 0.000 2.123 51 Q HA -0.113 4.228 4.340 0.000 0.000 0.199 51 Q C 1.943 177.954 176.000 0.018 0.000 0.966 51 Q CA 1.012 56.827 55.803 0.020 0.000 0.845 51 Q CB 0.014 28.762 28.738 0.016 0.000 0.907 51 Q HN 0.473 nan 8.270 nan 0.000 0.439 52 E N 0.991 121.204 120.200 0.022 0.000 2.001 52 E HA -0.106 4.244 4.350 0.000 0.000 0.193 52 E C 1.871 178.483 176.600 0.020 0.000 0.994 52 E CA 0.792 57.205 56.400 0.022 0.000 0.815 52 E CB -0.057 29.661 29.700 0.029 0.000 0.770 52 E HN 0.149 nan 8.360 nan 0.000 0.453 53 K N 0.164 120.579 120.400 0.025 0.000 2.209 53 K HA -0.039 4.281 4.320 0.000 0.000 0.204 53 K C 1.162 177.764 176.600 0.003 0.000 1.048 53 K CA 0.627 56.921 56.287 0.012 0.000 0.940 53 K CB -0.188 32.321 32.500 0.015 0.000 0.729 53 K HN 0.120 nan 8.250 nan 0.000 0.451 54 T N -1.745 112.815 114.554 0.010 0.000 2.956 54 T HA 0.430 4.780 4.350 0.000 0.000 0.312 54 T C 0.040 174.748 174.700 0.012 0.000 1.151 54 T CA -0.551 61.554 62.100 0.008 0.000 1.024 54 T CB 1.695 70.567 68.868 0.007 0.000 1.140 54 T HN 0.128 nan 8.240 nan 0.000 0.473 55 G N 3.100 111.906 108.800 0.010 0.000 3.340 55 G HA2 0.196 4.156 3.960 0.000 0.000 0.240 55 G HA3 0.196 4.156 3.960 0.000 0.000 0.240 55 G C 0.280 175.190 174.900 0.016 0.000 1.327 55 G CA 0.007 45.115 45.100 0.012 0.000 1.170 55 G HN 0.525 nan 8.290 nan 0.000 0.520 56 Q N 0.548 120.359 119.800 0.019 0.000 2.235 56 Q HA 0.235 4.575 4.340 0.000 0.000 0.256 56 Q C -0.155 175.867 176.000 0.037 0.000 0.951 56 Q CA -0.368 55.450 55.803 0.025 0.000 0.890 56 Q CB 1.784 30.535 28.738 0.022 0.000 1.279 56 Q HN 0.478 nan 8.270 nan 0.000 0.444 57 E N 3.286 123.514 120.200 0.047 0.000 2.415 57 E HA 0.009 4.359 4.350 0.000 0.000 0.263 57 E C -1.620 175.032 176.600 0.086 0.000 0.995 57 E CA -1.329 55.114 56.400 0.072 0.000 0.915 57 E CB 0.487 30.235 29.700 0.080 0.000 0.951 57 E HN 0.225 nan 8.360 nan 0.000 0.449 58 P HA -0.058 nan 4.420 nan 0.000 0.263 58 P C 0.168 177.514 177.300 0.078 0.000 1.386 58 P CA 0.388 63.545 63.100 0.094 0.000 0.797 58 P CB 0.190 31.963 31.700 0.122 0.000 1.381 59 L N -1.219 120.090 121.223 0.143 0.000 2.817 59 L HA 0.391 4.731 4.340 0.000 0.000 0.248 59 L C 1.611 178.539 176.870 0.095 0.000 1.133 59 L CA 1.003 55.904 54.840 0.103 0.000 0.935 59 L CB 0.110 42.344 42.059 0.293 0.000 1.266 59 L HN -0.306 nan 8.230 nan 0.000 0.535 60 K N -1.939 118.509 120.400 0.080 0.000 2.380 60 K HA 0.273 4.593 4.320 0.000 0.000 0.198 60 K C 1.399 178.019 176.600 0.033 0.000 1.070 60 K CA 0.705 57.023 56.287 0.053 0.000 1.040 60 K CB 0.331 32.858 32.500 0.045 0.000 0.903 60 K HN 0.073 nan 8.250 nan 0.000 0.549 61 V N 0.773 120.714 119.914 0.045 0.000 2.591 61 V HA -0.046 4.074 4.120 0.000 0.000 0.249 61 V C 1.694 177.807 176.094 0.032 0.000 1.053 61 V CA 1.407 63.725 62.300 0.031 0.000 1.068 61 V CB -0.435 31.408 31.823 0.034 0.000 0.689 61 V HN 0.317 nan 8.190 nan 0.000 0.462 62 F N 1.354 121.238 119.950 -0.110 0.000 2.569 62 F HA 0.097 4.624 4.527 0.000 0.000 0.295 62 F C 2.143 177.867 175.800 -0.126 0.000 1.115 62 F CA 1.210 59.114 58.000 -0.160 0.000 1.450 62 F CB 0.078 38.960 39.000 -0.196 0.000 1.107 62 F HN 0.029 nan 8.300 nan 0.000 0.563 63 K N 0.583 120.931 120.400 -0.087 0.000 2.116 63 K HA -0.136 4.184 4.320 0.000 0.000 0.203 63 K C 2.011 178.517 176.600 -0.156 0.000 1.052 63 K CA 1.603 57.809 56.287 -0.134 0.000 0.952 63 K CB -0.440 32.057 32.500 -0.005 0.000 0.729 63 K HN 0.272 nan 8.250 nan 0.000 0.446 64 Q N -0.204 119.533 119.800 -0.105 0.000 2.245 64 Q HA 0.215 4.555 4.340 0.000 0.000 0.201 64 Q C 1.649 177.585 176.000 -0.107 0.000 0.955 64 Q CA 1.436 57.190 55.803 -0.081 0.000 0.870 64 Q CB -0.215 28.498 28.738 -0.041 0.000 0.945 64 Q HN 0.361 nan 8.270 nan 0.000 0.461 65 A N -0.812 121.915 122.820 -0.155 0.000 2.067 65 A HA -0.004 4.316 4.320 0.000 0.000 0.217 65 A C 2.077 179.544 177.584 -0.196 0.000 1.156 65 A CA 1.074 53.022 52.037 -0.149 0.000 0.683 65 A CB -0.326 18.588 19.000 -0.143 0.000 0.808 65 A HN 0.246 nan 8.150 nan 0.000 0.455 66 V N -0.246 119.476 119.914 -0.319 0.000 2.323 66 V HA -0.185 3.935 4.120 0.000 0.000 0.244 66 V C 2.560 178.571 176.094 -0.138 0.000 1.041 66 V CA 2.287 64.415 62.300 -0.287 0.000 1.025 66 V CB -0.444 31.129 31.823 -0.417 0.000 0.656 66 V HN 0.669 nan 8.190 nan 0.000 0.451 67 E N 0.873 121.003 120.200 -0.117 0.000 2.077 67 E HA -0.179 4.171 4.350 0.000 0.000 0.193 67 E C 1.831 178.415 176.600 -0.027 0.000 0.989 67 E CA 1.217 57.581 56.400 -0.060 0.000 0.800 67 E CB -0.291 29.378 29.700 -0.052 0.000 0.746 67 E HN 0.513 nan 8.360 nan 0.000 0.452 68 N N -0.615 118.068 118.700 -0.028 0.000 2.571 68 N HA -0.057 4.683 4.740 0.000 0.000 0.189 68 N C 0.489 176.017 175.510 0.030 0.000 1.154 68 N CA 0.535 53.584 53.050 -0.001 0.000 0.907 68 N CB 0.622 39.104 38.487 -0.008 0.000 0.977 68 N HN 0.100 nan 8.380 nan 0.000 0.449 69 V N -0.583 119.356 119.914 0.043 0.000 3.548 69 V HA 0.108 4.228 4.120 0.000 0.000 0.279 69 V C 0.576 176.764 176.094 0.156 0.000 1.446 69 V CA -0.151 62.225 62.300 0.126 0.000 1.023 69 V CB 0.463 32.373 31.823 0.145 0.000 0.820 69 V HN 0.023 nan 8.190 nan 0.000 0.438 70 K N 3.799 124.239 120.400 0.066 0.000 2.351 70 K HA 0.150 4.470 4.320 0.000 0.000 0.287 70 K C -2.396 174.256 176.600 0.087 0.000 1.068 70 K CA -1.154 55.160 56.287 0.044 0.000 0.998 70 K CB 0.463 32.964 32.500 0.001 0.000 0.968 70 K HN 0.251 nan 8.250 nan 0.000 0.464 71 P HA 0.065 nan 4.420 nan 0.000 0.276 71 P C -0.137 177.219 177.300 0.093 0.000 1.243 71 P CA -0.183 63.017 63.100 0.167 0.000 0.768 71 P CB 1.364 33.229 31.700 0.277 0.000 0.856 72 R N 3.720 124.267 120.500 0.078 0.000 2.153 72 R HA 0.208 4.548 4.340 0.000 0.000 0.218 72 R C 0.574 176.910 176.300 0.059 0.000 1.072 72 R CA 1.363 57.496 56.100 0.055 0.000 0.990 72 R CB 0.010 30.336 30.300 0.044 0.000 0.889 72 R HN 0.514 nan 8.270 nan 0.000 0.452 73 M N 0.064 119.709 119.600 0.076 0.000 2.373 73 M HA 0.192 4.672 4.480 0.000 0.000 0.290 73 M C -1.689 174.670 176.300 0.098 0.000 1.143 73 M CA -0.637 54.711 55.300 0.080 0.000 0.949 73 M CB 2.892 35.532 32.600 0.068 0.000 1.756 73 M HN 0.125 nan 8.290 nan 0.000 0.494 74 E N 1.623 121.887 120.200 0.107 0.000 2.416 74 E HA 0.722 5.072 4.350 0.000 0.000 0.273 74 E C -1.273 175.392 176.600 0.108 0.000 0.935 74 E CA -1.064 55.407 56.400 0.119 0.000 0.784 74 E CB 2.307 32.101 29.700 0.156 0.000 1.301 74 E HN 0.473 nan 8.360 nan 0.000 0.454 75 V N 0.074 120.047 119.914 0.098 0.000 2.348 75 V HA 0.553 4.673 4.120 0.000 0.000 0.270 75 V C -0.336 175.803 176.094 0.075 0.000 1.037 75 V CA -0.785 61.566 62.300 0.084 0.000 0.872 75 V CB 0.284 32.149 31.823 0.070 0.000 1.002 75 V HN 0.589 nan 8.190 nan 0.000 0.464 76 R N 3.312 123.857 120.500 0.074 0.000 2.428 76 R HA 0.559 4.899 4.340 0.000 0.000 0.294 76 R C 0.514 176.803 176.300 -0.018 0.000 1.000 76 R CA -0.388 55.743 56.100 0.053 0.000 0.960 76 R CB 1.779 32.143 30.300 0.106 0.000 1.076 76 R HN 0.825 nan 8.270 nan 0.000 0.475 77 S N 0.854 116.531 115.700 -0.039 0.000 2.587 77 S HA 0.186 4.656 4.470 0.000 0.000 0.260 77 S C -0.133 174.344 174.600 -0.205 0.000 1.353 77 S CA 0.111 58.255 58.200 -0.093 0.000 0.995 77 S CB 0.484 63.641 63.200 -0.071 0.000 0.912 77 S HN 0.583 nan 8.310 nan 0.000 0.568 78 R N 1.233 121.590 120.500 -0.237 0.000 2.644 78 R HA 0.354 4.694 4.340 0.000 0.000 0.257 78 R C -1.930 174.183 176.300 -0.312 0.000 1.082 78 R CA -0.549 55.330 56.100 -0.369 0.000 0.927 78 R CB 0.625 30.657 30.300 -0.447 0.000 1.258 78 R HN 0.513 nan 8.270 nan 0.000 0.459 79 R N 3.715 124.026 120.500 -0.315 0.000 2.229 79 R HA 0.421 4.761 4.340 0.000 0.000 0.332 79 R C -0.333 175.784 176.300 -0.304 0.000 0.989 79 R CA -0.186 55.753 56.100 -0.267 0.000 0.842 79 R CB 1.365 31.551 30.300 -0.190 0.000 1.119 79 R HN 0.630 nan 8.270 nan 0.000 0.456 80 V N 1.680 121.379 119.914 -0.359 0.000 3.050 80 V HA 0.522 4.642 4.120 0.000 0.000 0.223 80 V C 0.738 176.672 176.094 -0.266 0.000 1.162 80 V CA 0.522 62.598 62.300 -0.374 0.000 1.247 80 V CB -0.016 31.468 31.823 -0.566 0.000 1.125 80 V HN 0.865 nan 8.190 nan 0.000 0.508 81 G N -1.745 106.893 108.800 -0.270 0.000 2.226 81 G HA2 0.546 4.506 3.960 0.000 0.000 0.257 81 G HA3 0.546 4.506 3.960 0.000 0.000 0.257 81 G C 0.308 175.114 174.900 -0.156 0.000 1.732 81 G CA -0.010 44.986 45.100 -0.175 0.000 0.914 81 G HN 1.279 nan 8.290 nan 0.000 0.742 82 G N -0.252 108.483 108.800 -0.108 0.000 2.279 82 G HA2 0.454 4.414 3.960 0.000 0.000 0.223 82 G HA3 0.454 4.414 3.960 0.000 0.000 0.223 82 G C 0.859 175.719 174.900 -0.067 0.000 1.015 82 G CA 1.536 46.594 45.100 -0.070 0.000 0.621 82 G HN 2.948 nan 8.290 nan 0.000 0.506 83 A N -1.105 121.644 122.820 -0.119 0.000 2.351 83 A HA 0.633 4.953 4.320 0.000 0.000 0.296 83 A C -1.217 176.253 177.584 -0.190 0.000 1.028 83 A CA 0.152 52.129 52.037 -0.101 0.000 0.575 83 A CB -0.186 18.797 19.000 -0.028 0.000 1.461 83 A HN 0.892 nan 8.150 nan 0.000 0.589 84 N N 0.158 118.775 118.700 -0.138 0.000 2.491 84 N HA 0.514 5.255 4.740 0.000 0.000 0.274 84 N C -1.087 174.375 175.510 -0.081 0.000 1.023 84 N CA -0.410 52.530 53.050 -0.183 0.000 0.902 84 N CB 1.160 39.559 38.487 -0.147 0.000 1.267 84 N HN 0.575 nan 8.380 nan 0.000 0.503 85 Y N 0.774 120.916 120.300 -0.264 0.000 2.459 85 Y HA -0.031 4.519 4.550 0.000 0.000 0.349 85 Y C 0.902 176.632 175.900 -0.284 0.000 1.266 85 Y CA -0.500 57.343 58.100 -0.427 0.000 1.483 85 Y CB 0.658 38.824 38.460 -0.491 0.000 1.362 85 Y HN 0.248 nan 8.280 nan 0.000 0.628 86 Q N 1.607 121.345 119.800 -0.102 0.000 2.506 86 Q HA 0.258 4.598 4.340 0.000 0.000 0.242 86 Q C -1.169 174.850 176.000 0.032 0.000 1.060 86 Q CA -0.542 55.244 55.803 -0.029 0.000 0.826 86 Q CB 1.374 30.106 28.738 -0.010 0.000 1.169 86 Q HN 0.382 nan 8.270 nan 0.000 0.521 87 V N 5.234 125.169 119.914 0.034 0.000 2.450 87 V HA 0.103 4.223 4.120 0.000 0.000 0.281 87 V C -1.712 174.441 176.094 0.097 0.000 1.019 87 V CA -0.869 61.483 62.300 0.086 0.000 1.062 87 V CB -0.172 31.671 31.823 0.033 0.000 0.979 87 V HN 0.531 nan 8.190 nan 0.000 0.477 88 P HA 0.558 nan 4.420 nan 0.000 0.281 88 P C -0.745 176.631 177.300 0.126 0.000 1.249 88 P CA -0.496 62.670 63.100 0.110 0.000 0.810 88 P CB 1.580 33.337 31.700 0.094 0.000 1.008 89 M N -1.502 118.172 119.600 0.124 0.000 3.012 89 M HA 0.442 4.922 4.480 0.000 0.000 0.272 89 M C -1.173 175.187 176.300 0.100 0.000 1.187 89 M CA -0.994 54.383 55.300 0.128 0.000 0.813 89 M CB 1.580 34.292 32.600 0.186 0.000 1.626 89 M HN 0.051 nan 8.290 nan 0.000 0.507 90 E N 1.083 121.333 120.200 0.083 0.000 2.398 90 E HA 0.402 4.752 4.350 0.000 0.000 0.263 90 E C -0.966 175.668 176.600 0.056 0.000 1.046 90 E CA -0.433 56.003 56.400 0.060 0.000 0.908 90 E CB 1.390 31.116 29.700 0.044 0.000 0.963 90 E HN 0.400 nan 8.360 nan 0.000 0.431 91 V N 2.477 122.417 119.914 0.044 0.000 2.326 91 V HA 0.102 4.222 4.120 0.000 0.000 0.281 91 V C 0.252 176.354 176.094 0.014 0.000 1.015 91 V CA -0.733 61.587 62.300 0.034 0.000 0.823 91 V CB 1.236 33.083 31.823 0.040 0.000 1.009 91 V HN 0.614 nan 8.190 nan 0.000 0.436 92 S N 6.777 122.479 115.700 0.004 0.000 2.563 92 S HA 0.151 4.621 4.470 0.000 0.000 0.284 92 S C -0.578 174.014 174.600 -0.014 0.000 1.331 92 S CA -0.646 57.550 58.200 -0.006 0.000 1.047 92 S CB 0.958 64.150 63.200 -0.013 0.000 0.859 92 S HN 0.675 nan 8.310 nan 0.000 0.514 93 P HA -0.177 nan 4.420 nan 0.000 0.217 93 P C 0.976 178.259 177.300 -0.028 0.000 1.151 93 P CA 1.420 64.508 63.100 -0.019 0.000 0.849 93 P CB -0.006 31.685 31.700 -0.014 0.000 0.787 94 R N -0.270 120.214 120.500 -0.027 0.000 2.105 94 R HA -0.106 4.234 4.340 0.000 0.000 0.239 94 R C 2.696 178.969 176.300 -0.045 0.000 1.135 94 R CA 1.463 57.544 56.100 -0.031 0.000 0.967 94 R CB -0.651 29.633 30.300 -0.027 0.000 0.861 94 R HN 0.197 nan 8.270 nan 0.000 0.442 95 R N 0.808 121.281 120.500 -0.046 0.000 2.100 95 R HA -0.029 4.311 4.340 0.000 0.000 0.220 95 R C 2.074 178.316 176.300 -0.097 0.000 1.091 95 R CA 0.894 56.955 56.100 -0.064 0.000 0.986 95 R CB 0.135 30.410 30.300 -0.043 0.000 0.888 95 R HN 0.246 nan 8.270 nan 0.000 0.444 96 Q N 0.396 120.152 119.800 -0.073 0.000 2.061 96 Q HA -0.287 4.053 4.340 0.000 0.000 0.204 96 Q C 2.131 178.062 176.000 -0.114 0.000 0.984 96 Q CA 2.110 57.863 55.803 -0.084 0.000 0.846 96 Q CB -0.147 28.567 28.738 -0.039 0.000 0.902 96 Q HN 0.479 nan 8.270 nan 0.000 0.421 97 Q N 0.270 120.019 119.800 -0.085 0.000 2.050 97 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 97 Q C 2.089 178.028 176.000 -0.102 0.000 0.980 97 Q CA 1.749 57.505 55.803 -0.079 0.000 0.840 97 Q CB 0.060 28.769 28.738 -0.048 0.000 0.898 97 Q HN 0.251 nan 8.270 nan 0.000 0.424 98 S N 0.957 116.587 115.700 -0.115 0.000 2.370 98 S HA -0.165 4.305 4.470 0.000 0.000 0.226 98 S C 1.925 176.385 174.600 -0.234 0.000 1.033 98 S CA 1.291 59.411 58.200 -0.135 0.000 1.011 98 S CB -0.277 62.850 63.200 -0.121 0.000 0.852 98 S HN 0.341 nan 8.310 nan 0.000 0.457 99 L N 1.040 122.050 121.223 -0.356 0.000 2.023 99 L HA -0.075 4.265 4.340 0.000 0.000 0.205 99 L C 2.878 179.341 176.870 -0.678 0.000 1.073 99 L CA 1.111 55.511 54.840 -0.733 0.000 0.745 99 L CB -0.874 40.629 42.059 -0.928 0.000 0.900 99 L HN 0.319 nan 8.230 nan 0.000 0.435 100 A N 0.657 123.274 122.820 -0.338 0.000 1.849 100 A HA -0.244 4.076 4.320 0.000 0.000 0.217 100 A C 2.220 179.797 177.584 -0.011 0.000 1.202 100 A CA 1.956 53.940 52.037 -0.088 0.000 0.629 100 A CB -1.143 17.825 19.000 -0.055 0.000 0.834 100 A HN 0.372 nan 8.150 nan 0.000 0.447 101 L N -1.209 120.009 121.223 -0.008 0.000 2.137 101 L HA -0.263 4.077 4.340 0.000 0.000 0.213 101 L C 2.803 179.746 176.870 0.121 0.000 1.085 101 L CA 1.997 56.921 54.840 0.139 0.000 0.760 101 L CB -0.543 41.596 42.059 0.133 0.000 0.893 101 L HN 0.503 nan 8.230 nan 0.000 0.434 102 R N -0.518 119.963 120.500 -0.033 0.000 2.051 102 R HA -0.143 4.197 4.340 0.000 0.000 0.225 102 R C 2.298 178.664 176.300 0.109 0.000 1.155 102 R CA 1.267 57.343 56.100 -0.041 0.000 0.945 102 R CB -0.280 29.911 30.300 -0.182 0.000 0.840 102 R HN 0.231 nan 8.270 nan 0.000 0.432 103 W N 1.228 122.558 121.300 0.050 0.000 2.308 103 W HA -0.234 4.426 4.660 0.000 0.000 0.301 103 W C 1.960 178.523 176.519 0.072 0.000 1.220 103 W CA 0.553 57.926 57.345 0.047 0.000 1.240 103 W CB -0.890 28.591 29.460 0.035 0.000 1.142 103 W HN 0.224 nan 8.180 nan 0.000 0.521 104 L N -0.265 121.153 121.223 0.325 0.000 1.944 104 L HA -0.229 4.111 4.340 0.000 0.000 0.218 104 L C 2.383 179.423 176.870 0.284 0.000 1.075 104 L CA 1.707 56.726 54.840 0.298 0.000 0.767 104 L CB -1.837 40.441 42.059 0.365 0.000 0.890 104 L HN -0.148 nan 8.230 nan 0.000 0.434 105 V N -0.292 119.779 119.914 0.262 0.000 2.439 105 V HA -0.331 3.789 4.120 0.000 0.000 0.253 105 V C 2.606 178.755 176.094 0.092 0.000 1.074 105 V CA 1.585 63.946 62.300 0.102 0.000 1.076 105 V CB -0.664 31.104 31.823 -0.093 0.000 0.664 105 V HN 0.548 nan 8.190 nan 0.000 0.461 106 Q N -0.431 119.447 119.800 0.129 0.000 2.049 106 Q HA -0.081 4.260 4.340 0.000 0.000 0.198 106 Q C 2.472 178.536 176.000 0.106 0.000 0.971 106 Q CA 1.565 57.439 55.803 0.119 0.000 0.833 106 Q CB -0.352 28.492 28.738 0.177 0.000 0.896 106 Q HN 0.670 nan 8.270 nan 0.000 0.434 107 A N 1.081 123.978 122.820 0.128 0.000 1.969 107 A HA -0.078 4.242 4.320 0.000 0.000 0.218 107 A C 2.248 179.887 177.584 0.092 0.000 1.169 107 A CA 1.378 53.472 52.037 0.095 0.000 0.635 107 A CB -0.615 18.443 19.000 0.097 0.000 0.810 107 A HN 0.387 nan 8.150 nan 0.000 0.445 108 A N 0.819 123.708 122.820 0.115 0.000 1.851 108 A HA -0.231 4.089 4.320 0.000 0.000 0.216 108 A C 1.870 179.494 177.584 0.066 0.000 1.195 108 A CA 1.663 53.763 52.037 0.105 0.000 0.622 108 A CB -0.757 18.324 19.000 0.135 0.000 0.831 108 A HN 0.610 nan 8.150 nan 0.000 0.444 109 N N -0.279 118.454 118.700 0.055 0.000 2.520 109 N HA -0.121 4.619 4.740 0.000 0.000 0.185 109 N C 1.480 177.010 175.510 0.032 0.000 1.068 109 N CA 1.053 54.124 53.050 0.035 0.000 0.911 109 N CB -0.131 38.371 38.487 0.026 0.000 0.961 109 N HN 0.685 nan 8.380 nan 0.000 0.446 110 Q N 0.045 119.868 119.800 0.040 0.000 2.424 110 Q HA 0.121 4.461 4.340 0.000 0.000 0.204 110 Q C 0.423 176.442 176.000 0.031 0.000 0.933 110 Q CA 0.085 55.907 55.803 0.032 0.000 0.929 110 Q CB 0.469 29.226 28.738 0.032 0.000 1.037 110 Q HN 0.206 nan 8.270 nan 0.000 0.511 111 R N 1.782 122.304 120.500 0.038 0.000 2.738 111 R HA 0.023 4.363 4.340 0.000 0.000 0.268 111 R C -1.623 174.694 176.300 0.029 0.000 1.062 111 R CA -0.875 55.249 56.100 0.040 0.000 1.158 111 R CB 0.207 30.536 30.300 0.049 0.000 1.046 111 R HN 0.009 nan 8.270 nan 0.000 0.493 112 P HA 0.071 nan 4.420 nan 0.000 0.261 112 P C -0.806 176.506 177.300 0.020 0.000 1.352 112 P CA 0.263 63.378 63.100 0.025 0.000 0.891 112 P CB 0.476 32.194 31.700 0.030 0.000 1.383 113 E N 0.904 121.110 120.200 0.010 0.000 2.373 113 E HA 0.095 4.445 4.350 0.000 0.000 0.267 113 E C 1.314 177.900 176.600 -0.024 0.000 1.032 113 E CA -0.120 56.268 56.400 -0.021 0.000 0.889 113 E CB 0.988 30.630 29.700 -0.095 0.000 0.984 113 E HN 0.152 nan 8.360 nan 0.000 0.425 114 R N 1.729 122.215 120.500 -0.023 0.000 2.161 114 R HA 0.071 4.411 4.340 0.000 0.000 0.213 114 R C 0.622 176.911 176.300 -0.017 0.000 1.055 114 R CA 0.511 56.604 56.100 -0.012 0.000 0.996 114 R CB 0.194 30.491 30.300 -0.004 0.000 0.901 114 R HN 0.307 nan 8.270 nan 0.000 0.456 115 R N -0.189 120.292 120.500 -0.032 0.000 2.598 115 R HA 0.400 4.740 4.340 0.000 0.000 0.279 115 R C 0.747 177.028 176.300 -0.031 0.000 0.984 115 R CA -0.103 55.981 56.100 -0.027 0.000 0.999 115 R CB 1.330 31.614 30.300 -0.027 0.000 1.114 115 R HN -0.020 nan 8.270 nan 0.000 0.493 116 A N 1.491 124.304 122.820 -0.012 0.000 2.067 116 A HA -0.088 4.232 4.320 0.000 0.000 0.219 116 A C 1.775 179.360 177.584 0.003 0.000 1.158 116 A CA 1.803 53.838 52.037 -0.003 0.000 0.661 116 A CB -0.294 18.710 19.000 0.006 0.000 0.801 116 A HN 0.787 nan 8.150 nan 0.000 0.452 117 A N -0.193 122.624 122.820 -0.006 0.000 1.911 117 A HA 0.168 4.488 4.320 0.000 0.000 0.212 117 A C 2.186 179.744 177.584 -0.043 0.000 1.189 117 A CA 1.258 53.295 52.037 0.001 0.000 0.639 117 A CB -0.987 18.018 19.000 0.010 0.000 0.839 117 A HN 0.919 nan 8.150 nan 0.000 0.449 118 V N -1.078 118.766 119.914 -0.116 0.000 2.392 118 V HA -0.274 3.846 4.120 0.000 0.000 0.249 118 V C 2.208 178.049 176.094 -0.421 0.000 1.059 118 V CA 2.057 64.168 62.300 -0.316 0.000 1.051 118 V CB -1.161 30.433 31.823 -0.383 0.000 0.658 118 V HN 0.504 nan 8.190 nan 0.000 0.455 119 R N 0.260 120.644 120.500 -0.194 0.000 2.075 119 R HA 0.020 4.360 4.340 0.000 0.000 0.232 119 R C 2.280 178.606 176.300 0.043 0.000 1.126 119 R CA 1.704 57.760 56.100 -0.072 0.000 0.963 119 R CB -0.412 29.881 30.300 -0.012 0.000 0.858 119 R HN 0.466 nan 8.270 nan 0.000 0.435 120 I N 0.344 120.959 120.570 0.075 0.000 2.761 120 I HA -0.050 4.120 4.170 0.000 0.000 0.261 120 I C 2.244 178.449 176.117 0.148 0.000 1.198 120 I CA 0.761 62.169 61.300 0.181 0.000 1.482 120 I CB -1.268 36.878 38.000 0.244 0.000 1.100 120 I HN 0.068 nan 8.210 nan 0.000 0.445 121 A N 0.186 123.064 122.820 0.097 0.000 1.943 121 A HA -0.090 4.230 4.320 0.000 0.000 0.213 121 A C 2.130 179.852 177.584 0.229 0.000 1.181 121 A CA 0.655 52.769 52.037 0.128 0.000 0.653 121 A CB -0.808 18.263 19.000 0.119 0.000 0.833 121 A HN 0.433 nan 8.150 nan 0.000 0.451 122 H N -1.611 117.488 119.070 0.048 0.000 2.428 122 H HA -0.041 4.515 4.556 0.000 0.000 0.296 122 H C 1.915 177.271 175.328 0.046 0.000 1.062 122 H CA 1.241 57.313 56.048 0.040 0.000 1.350 122 H CB 0.358 30.142 29.762 0.038 0.000 1.403 122 H HN 0.553 nan 8.280 nan 0.000 0.533 123 E N 1.057 121.373 120.200 0.194 0.000 2.385 123 E HA 0.007 4.357 4.350 0.000 0.000 0.194 123 E C 1.700 178.368 176.600 0.113 0.000 1.013 123 E CA 0.095 56.581 56.400 0.143 0.000 0.866 123 E CB 0.077 29.871 29.700 0.156 0.000 0.832 123 E HN 0.382 nan 8.360 nan 0.000 0.500 124 L N -0.256 121.031 121.223 0.107 0.000 2.509 124 L HA 0.147 4.487 4.340 0.000 0.000 0.222 124 L C 1.951 178.843 176.870 0.037 0.000 1.123 124 L CA 0.295 55.170 54.840 0.059 0.000 0.856 124 L CB -0.002 42.096 42.059 0.065 0.000 0.985 124 L HN 0.265 nan 8.230 nan 0.000 0.456 125 M N -1.149 118.482 119.600 0.051 0.000 2.412 125 M HA -0.067 4.413 4.480 0.000 0.000 0.263 125 M C 1.534 177.842 176.300 0.014 0.000 1.122 125 M CA 1.089 56.404 55.300 0.025 0.000 1.179 125 M CB -0.186 32.425 32.600 0.018 0.000 1.335 125 M HN 0.030 nan 8.290 nan 0.000 0.465 126 D N 1.138 121.552 120.400 0.024 0.000 2.123 126 D HA -0.118 4.522 4.640 0.000 0.000 0.196 126 D C 1.941 178.249 176.300 0.013 0.000 0.992 126 D CA 1.762 55.772 54.000 0.016 0.000 0.833 126 D CB -0.137 40.680 40.800 0.029 0.000 0.954 126 D HN 0.319 nan 8.370 nan 0.000 0.455 127 A N 0.599 123.431 122.820 0.020 0.000 1.929 127 A HA 0.074 4.394 4.320 0.000 0.000 0.216 127 A C 2.261 179.839 177.584 -0.010 0.000 1.176 127 A CA 1.811 53.854 52.037 0.010 0.000 0.628 127 A CB -0.711 18.300 19.000 0.017 0.000 0.816 127 A HN 0.213 nan 8.150 nan 0.000 0.444 128 A N -0.198 122.613 122.820 -0.016 0.000 1.978 128 A HA -0.204 4.116 4.320 0.000 0.000 0.220 128 A C 2.014 179.589 177.584 -0.014 0.000 1.170 128 A CA 1.918 53.941 52.037 -0.024 0.000 0.636 128 A CB -0.404 18.586 19.000 -0.016 0.000 0.810 128 A HN 0.725 nan 8.150 nan 0.000 0.448 129 E N -1.545 118.651 120.200 -0.008 0.000 2.024 129 E HA 0.236 4.586 4.350 0.000 0.000 0.190 129 E C 0.996 177.592 176.600 -0.006 0.000 0.974 129 E CA 0.862 57.258 56.400 -0.007 0.000 0.810 129 E CB 0.035 29.731 29.700 -0.007 0.000 0.775 129 E HN 0.684 nan 8.360 nan 0.000 0.453 130 G N 1.162 109.960 108.800 -0.004 0.000 2.325 130 G HA2 -0.111 3.849 3.960 0.000 0.000 0.214 130 G HA3 -0.111 3.849 3.960 0.000 0.000 0.214 130 G C 0.092 174.990 174.900 -0.003 0.000 1.087 130 G CA 0.116 45.214 45.100 -0.003 0.000 0.811 130 G HN 0.328 nan 8.290 nan 0.000 0.486 131 K N -0.757 119.642 120.400 -0.001 0.000 2.625 131 K HA 0.507 4.827 4.320 0.000 0.000 0.190 131 K C 0.829 177.430 176.600 0.002 0.000 1.174 131 K CA 0.070 56.355 56.287 -0.003 0.000 1.103 131 K CB 0.857 33.354 32.500 -0.005 0.000 0.900 131 K HN 0.594 nan 8.250 nan 0.000 0.540 132 G N -0.129 108.676 108.800 0.009 0.000 2.537 132 G HA2 0.414 4.374 3.960 0.000 0.000 0.297 132 G HA3 0.414 4.374 3.960 0.000 0.000 0.297 132 G C 0.722 175.629 174.900 0.012 0.000 1.310 132 G CA -0.445 44.667 45.100 0.020 0.000 1.027 132 G HN 0.124 nan 8.290 nan 0.000 0.505 133 G N -0.735 108.079 108.800 0.023 0.000 2.443 133 G HA2 0.128 4.088 3.960 0.000 0.000 0.219 133 G HA3 0.128 4.088 3.960 0.000 0.000 0.219 133 G C 1.666 176.560 174.900 -0.010 0.000 1.131 133 G CA 1.541 46.643 45.100 0.003 0.000 0.775 133 G HN 0.901 nan 8.290 nan 0.000 0.547 134 A N -0.133 122.712 122.820 0.042 0.000 2.169 134 A HA 0.364 4.684 4.320 0.000 0.000 0.212 134 A C 2.275 179.886 177.584 0.046 0.000 1.153 134 A CA 1.028 53.117 52.037 0.088 0.000 0.756 134 A CB 0.035 19.137 19.000 0.171 0.000 0.813 134 A HN 0.215 nan 8.150 nan 0.000 0.471 135 V N -0.597 119.321 119.914 0.007 0.000 2.825 135 V HA -0.035 4.085 4.120 0.000 0.000 0.246 135 V C 2.356 178.414 176.094 -0.060 0.000 1.068 135 V CA 1.337 63.632 62.300 -0.008 0.000 1.088 135 V CB -0.272 31.550 31.823 -0.001 0.000 0.733 135 V HN 0.313 nan 8.190 nan 0.000 0.468 136 K N 0.681 121.032 120.400 -0.081 0.000 2.155 136 K HA -0.012 4.308 4.320 0.000 0.000 0.203 136 K C 1.969 178.453 176.600 -0.192 0.000 1.052 136 K CA 1.046 57.270 56.287 -0.106 0.000 0.948 136 K CB -0.051 32.400 32.500 -0.082 0.000 0.728 136 K HN 0.336 nan 8.250 nan 0.000 0.448 137 K N 0.319 120.535 120.400 -0.306 0.000 2.400 137 K HA -0.028 4.292 4.320 0.000 0.000 0.194 137 K C 1.852 177.976 176.600 -0.793 0.000 1.033 137 K CA 0.269 56.205 56.287 -0.586 0.000 1.021 137 K CB 0.357 32.356 32.500 -0.836 0.000 0.808 137 K HN 0.056 nan 8.250 nan 0.000 0.505 138 K N 1.734 121.870 120.400 -0.439 0.000 2.044 138 K HA -0.089 4.231 4.320 0.000 0.000 0.204 138 K C 1.471 178.005 176.600 -0.111 0.000 1.045 138 K CA 1.051 57.220 56.287 -0.196 0.000 0.951 138 K CB 0.207 32.740 32.500 0.056 0.000 0.738 138 K HN 0.045 nan 8.250 nan 0.000 0.443 139 E N 0.772 120.916 120.200 -0.093 0.000 2.118 139 E HA -0.226 4.124 4.350 0.000 0.000 0.195 139 E C 1.630 178.188 176.600 -0.070 0.000 0.992 139 E CA 1.601 57.967 56.400 -0.057 0.000 0.804 139 E CB -0.099 29.572 29.700 -0.049 0.000 0.741 139 E HN 0.394 nan 8.360 nan 0.000 0.458 140 D N 0.004 120.332 120.400 -0.119 0.000 2.123 140 D HA -0.154 4.486 4.640 0.000 0.000 0.196 140 D C 1.849 178.101 176.300 -0.079 0.000 0.992 140 D CA 0.916 54.850 54.000 -0.110 0.000 0.833 140 D CB 0.203 40.906 40.800 -0.162 0.000 0.954 140 D HN -0.061 nan 8.370 nan 0.000 0.455 141 V N 0.429 120.286 119.914 -0.095 0.000 2.548 141 V HA -0.157 3.963 4.120 0.000 0.000 0.249 141 V C 2.022 178.136 176.094 0.032 0.000 1.055 141 V CA 1.613 63.911 62.300 -0.004 0.000 1.065 141 V CB -0.382 31.485 31.823 0.075 0.000 0.681 141 V HN 0.268 nan 8.190 nan 0.000 0.462 142 E N -0.238 119.973 120.200 0.019 0.000 2.150 142 E HA -0.178 4.172 4.350 0.000 0.000 0.193 142 E C 2.428 179.037 176.600 0.016 0.000 0.985 142 E CA 0.775 57.191 56.400 0.027 0.000 0.814 142 E CB -0.165 29.548 29.700 0.022 0.000 0.752 142 E HN 0.523 nan 8.360 nan 0.000 0.466 143 R N 0.228 120.728 120.500 0.001 0.000 2.083 143 R HA -0.129 4.211 4.340 0.000 0.000 0.237 143 R C 2.357 178.665 176.300 0.012 0.000 1.137 143 R CA 1.404 57.504 56.100 0.000 0.000 0.951 143 R CB -0.181 30.112 30.300 -0.012 0.000 0.851 143 R HN 0.182 nan 8.270 nan 0.000 0.434 144 M N 0.613 120.223 119.600 0.018 0.000 2.086 144 M HA -0.031 4.449 4.480 0.000 0.000 0.261 144 M C 1.383 177.711 176.300 0.046 0.000 1.067 144 M CA 0.929 56.248 55.300 0.032 0.000 1.116 144 M CB -1.146 31.476 32.600 0.036 0.000 1.348 144 M HN 0.043 nan 8.290 nan 0.000 0.407 145 A N 0.276 123.125 122.820 0.049 0.000 2.429 145 A HA 0.185 4.505 4.320 0.000 0.000 0.242 145 A C 1.220 178.826 177.584 0.036 0.000 1.088 145 A CA 0.111 52.180 52.037 0.052 0.000 0.784 145 A CB 0.291 19.325 19.000 0.056 0.000 1.038 145 A HN 0.588 nan 8.150 nan 0.000 0.501 146 E N -1.492 118.727 120.200 0.032 0.000 4.429 146 E HA -0.374 3.976 4.350 0.000 0.000 0.185 146 E C 1.625 178.228 176.600 0.005 0.000 1.272 146 E CA 2.457 58.865 56.400 0.014 0.000 2.340 146 E CB -1.919 27.787 29.700 0.010 0.000 1.837 146 E HN 1.280 nan 8.360 nan 0.000 0.389 147 A N 0.891 123.718 122.820 0.012 0.000 2.070 147 A HA -0.104 4.216 4.320 0.000 0.000 0.220 147 A C 1.647 179.245 177.584 0.023 0.000 1.159 147 A CA 1.696 53.738 52.037 0.008 0.000 0.656 147 A CB -0.390 18.617 19.000 0.013 0.000 0.800 147 A HN 0.386 nan 8.150 nan 0.000 0.453 148 N N -1.241 117.490 118.700 0.052 0.000 2.236 148 N HA 0.019 4.759 4.740 0.000 0.000 0.196 148 N C 1.440 176.998 175.510 0.079 0.000 1.114 148 N CA -0.076 53.046 53.050 0.120 0.000 0.859 148 N CB 0.089 38.667 38.487 0.152 0.000 0.982 148 N HN 0.509 nan 8.380 nan 0.000 0.493 149 R N 1.474 121.978 120.500 0.008 0.000 2.316 149 R HA -0.086 4.254 4.340 0.000 0.000 0.232 149 R C 1.846 178.086 176.300 -0.100 0.000 1.137 149 R CA 0.850 56.939 56.100 -0.018 0.000 1.012 149 R CB 0.009 30.297 30.300 -0.021 0.000 0.859 149 R HN 0.118 nan 8.270 nan 0.000 0.474 150 A N 0.516 123.196 122.820 -0.234 0.000 1.873 150 A HA -0.195 4.125 4.320 0.000 0.000 0.218 150 A C 0.946 178.236 177.584 -0.490 0.000 1.193 150 A CA 1.278 53.029 52.037 -0.477 0.000 0.629 150 A CB -0.600 17.892 19.000 -0.847 0.000 0.826 150 A HN 0.522 nan 8.150 nan 0.000 0.447 151 Y N -0.685 119.508 120.300 -0.179 0.000 2.775 151 Y HA 0.551 5.101 4.550 0.000 0.000 0.349 151 Y C 1.742 177.491 175.900 -0.251 0.000 1.094 151 Y CA -0.212 57.694 58.100 -0.324 0.000 1.467 151 Y CB -0.811 37.499 38.460 -0.251 0.000 1.272 151 Y HN 0.268 nan 8.280 nan 0.000 0.515 152 A N -0.004 122.804 122.820 -0.020 0.000 2.169 152 A HA -0.103 4.217 4.320 0.000 0.000 0.212 152 A C 1.685 179.294 177.584 0.041 0.000 1.153 152 A CA 0.627 52.685 52.037 0.035 0.000 0.756 152 A CB -0.790 18.235 19.000 0.042 0.000 0.813 152 A HN 0.697 nan 8.150 nan 0.000 0.471 153 H N -2.413 116.580 119.070 -0.129 0.000 2.555 153 H HA 0.120 4.676 4.556 0.000 0.000 0.283 153 H C -0.348 175.033 175.328 0.089 0.000 1.037 153 H CA -0.045 55.970 56.048 -0.055 0.000 1.169 153 H CB -0.788 28.916 29.762 -0.097 0.000 1.375 153 H HN 0.655 nan 8.280 nan 0.000 0.582 154 Y N 1.221 121.434 120.300 -0.144 0.000 2.774 154 Y HA 0.301 4.851 4.550 0.000 0.000 0.305 154 Y C 1.222 177.174 175.900 0.086 0.000 1.067 154 Y CA -0.749 57.302 58.100 -0.082 0.000 1.304 154 Y CB 0.406 38.800 38.460 -0.110 0.000 1.209 154 Y HN 0.097 nan 8.280 nan 0.000 0.543 155 R N 0.621 121.290 120.500 0.282 0.000 2.303 155 R HA -0.163 4.177 4.340 0.000 0.000 0.225 155 R C 0.477 177.093 176.300 0.528 0.000 1.114 155 R CA 0.731 57.028 56.100 0.328 0.000 1.007 155 R CB -0.288 30.137 30.300 0.208 0.000 0.861 155 R HN 0.517 nan 8.270 nan 0.000 0.471 156 W N 0.000 121.344 121.300 0.074 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.370 57.345 0.042 0.000 1.226 156 W CB 0.000 29.473 29.460 0.022 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535