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 2xkq_1_K DATA FIRST_RESID 21 DATA SEQUENCE SLADSKAVLN QAVADLSVAH SILHQVHWYM RGRGFMIWHP KMDEYMEEID DATA SEQUENCE GYLDEMSERL ITLGGAPFST LKEFSENSQL KEVLGDYNVT IEEQLARVVE DATA SEQUENCE VFRYLAALFQ KGFDVSDEEG DSVTNDIFNV AKASIEKHIW MLQAELGQAP DATA SEQUENCE KL 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.595 174.600 -0.009 0.000 1.055 21 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 21 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 22 L N 1.127 122.345 121.223 -0.009 0.000 3.717 22 L HA -0.261 4.079 4.340 -0.000 0.000 0.411 22 L C 1.445 178.315 176.870 -0.001 0.000 1.233 22 L CA 0.329 55.165 54.840 -0.006 0.000 0.917 22 L CB -2.398 39.656 42.059 -0.009 0.000 1.902 22 L HN 0.446 nan 8.230 nan 0.000 0.894 23 A N -0.165 122.655 122.820 -0.000 0.000 1.892 23 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 23 A C 1.908 179.498 177.584 0.010 0.000 1.188 23 A CA 2.250 54.289 52.037 0.003 0.000 0.631 23 A CB -0.222 18.780 19.000 0.003 0.000 0.822 23 A HN 0.642 nan 8.150 nan 0.000 0.447 24 D N -0.660 119.747 120.400 0.011 0.000 2.234 24 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 24 D C 2.216 178.534 176.300 0.031 0.000 0.962 24 D CA 1.161 55.171 54.000 0.017 0.000 0.855 24 D CB -0.104 40.700 40.800 0.007 0.000 0.951 24 D HN 0.398 nan 8.370 nan 0.000 0.500 25 S N 1.067 116.788 115.700 0.034 0.000 2.348 25 S HA -0.123 4.347 4.470 -0.000 0.000 0.221 25 S C 1.868 176.519 174.600 0.084 0.000 1.033 25 S CA 0.889 59.131 58.200 0.070 0.000 1.010 25 S CB 0.020 63.248 63.200 0.048 0.000 0.891 25 S HN 0.253 nan 8.310 nan 0.000 0.442 26 K N 1.406 121.830 120.400 0.040 0.000 2.044 26 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 26 K C 2.425 179.042 176.600 0.028 0.000 1.049 26 K CA 1.381 57.680 56.287 0.020 0.000 0.927 26 K CB -0.429 32.067 32.500 -0.007 0.000 0.713 26 K HN 0.357 nan 8.250 nan 0.000 0.443 27 A N 1.041 123.881 122.820 0.035 0.000 1.902 27 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 27 A C 2.312 179.953 177.584 0.095 0.000 1.181 27 A CA 1.575 53.640 52.037 0.048 0.000 0.623 27 A CB -0.710 18.318 19.000 0.047 0.000 0.818 27 A HN 0.184 nan 8.150 nan 0.000 0.443 28 V N -0.049 119.930 119.914 0.107 0.000 2.548 28 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 28 V C 2.334 178.598 176.094 0.283 0.000 1.055 28 V CA 1.816 64.201 62.300 0.140 0.000 1.065 28 V CB -0.447 31.392 31.823 0.026 0.000 0.681 28 V HN 0.572 nan 8.190 nan 0.000 0.462 29 L N 0.328 121.725 121.223 0.291 0.000 2.012 29 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 29 L C 2.533 179.506 176.870 0.172 0.000 1.073 29 L CA 2.190 57.175 54.840 0.242 0.000 0.748 29 L CB -0.880 41.235 42.059 0.094 0.000 0.891 29 L HN 0.360 nan 8.230 nan 0.000 0.431 30 N N -0.237 118.517 118.700 0.090 0.000 2.120 30 N HA -0.239 4.501 4.740 -0.000 0.000 0.188 30 N C 1.859 177.559 175.510 0.318 0.000 1.024 30 N CA 1.202 54.275 53.050 0.038 0.000 0.852 30 N CB -0.127 38.184 38.487 -0.294 0.000 1.003 30 N HN 0.202 nan 8.380 nan 0.000 0.424 31 Q N 0.392 120.379 119.800 0.313 0.000 2.096 31 Q HA 0.010 4.350 4.340 -0.000 0.000 0.204 31 Q C 1.764 177.955 176.000 0.318 0.000 0.982 31 Q CA 1.990 57.996 55.803 0.339 0.000 0.850 31 Q CB -0.639 28.242 28.738 0.237 0.000 0.901 31 Q HN 0.392 nan 8.270 nan 0.000 0.422 32 A N -0.875 122.136 122.820 0.319 0.000 1.969 32 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 32 A C 2.248 179.997 177.584 0.275 0.000 1.169 32 A CA 1.391 53.636 52.037 0.348 0.000 0.635 32 A CB -0.633 18.662 19.000 0.492 0.000 0.810 32 A HN 0.265 nan 8.150 nan 0.000 0.445 33 V N -0.109 119.959 119.914 0.257 0.000 2.295 33 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 33 V C 3.046 179.220 176.094 0.132 0.000 1.049 33 V CA 1.993 64.410 62.300 0.196 0.000 1.024 33 V CB -1.253 30.716 31.823 0.244 0.000 0.648 33 V HN 0.616 nan 8.190 nan 0.000 0.447 34 A N -0.164 122.842 122.820 0.309 0.000 1.845 34 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 34 A C 2.057 179.693 177.584 0.086 0.000 1.195 34 A CA 1.944 54.117 52.037 0.227 0.000 0.616 34 A CB -0.771 18.360 19.000 0.217 0.000 0.832 34 A HN 0.519 nan 8.150 nan 0.000 0.443 35 D N -0.018 120.471 120.400 0.150 0.000 2.158 35 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 35 D C 1.919 178.286 176.300 0.112 0.000 0.995 35 D CA 1.208 55.295 54.000 0.145 0.000 0.846 35 D CB -0.274 40.688 40.800 0.271 0.000 0.941 35 D HN 0.456 nan 8.370 nan 0.000 0.456 36 L N 0.437 121.726 121.223 0.110 0.000 2.109 36 L HA -0.106 4.233 4.340 -0.000 0.000 0.207 36 L C 2.572 179.441 176.870 -0.001 0.000 1.086 36 L CA 0.605 55.506 54.840 0.101 0.000 0.760 36 L CB -0.204 41.943 42.059 0.147 0.000 0.910 36 L HN -0.095 nan 8.230 nan 0.000 0.437 37 S N -0.510 115.082 115.700 -0.180 0.000 2.370 37 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 37 S C 1.986 176.546 174.600 -0.066 0.000 1.033 37 S CA 1.290 59.298 58.200 -0.319 0.000 1.011 37 S CB -0.151 62.431 63.200 -1.031 0.000 0.852 37 S HN 0.168 nan 8.310 nan 0.000 0.457 38 V N 1.730 121.633 119.914 -0.018 0.000 2.379 38 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 38 V C 2.606 178.729 176.094 0.048 0.000 1.044 38 V CA 1.415 63.736 62.300 0.034 0.000 1.036 38 V CB -1.178 30.657 31.823 0.020 0.000 0.664 38 V HN 0.514 nan 8.190 nan 0.000 0.453 39 A N -0.180 122.679 122.820 0.065 0.000 1.917 39 A HA -0.352 3.968 4.320 -0.000 0.000 0.219 39 A C 2.090 179.729 177.584 0.092 0.000 1.182 39 A CA 2.593 54.686 52.037 0.092 0.000 0.633 39 A CB -0.929 18.161 19.000 0.150 0.000 0.819 39 A HN 0.766 nan 8.150 nan 0.000 0.448 40 H N -0.488 118.586 119.070 0.006 0.000 2.353 40 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 40 H C 2.432 177.738 175.328 -0.036 0.000 1.090 40 H CA 2.077 58.105 56.048 -0.032 0.000 1.327 40 H CB -0.105 29.622 29.762 -0.057 0.000 1.383 40 H HN 0.448 nan 8.280 nan 0.000 0.508 41 S N -0.767 114.993 115.700 0.100 0.000 2.402 41 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 41 S C 2.120 176.722 174.600 0.004 0.000 1.021 41 S CA 1.311 59.561 58.200 0.083 0.000 0.974 41 S CB -0.336 62.937 63.200 0.122 0.000 0.800 41 S HN 0.502 nan 8.310 nan 0.000 0.484 42 I N 0.976 121.540 120.570 -0.012 0.000 2.353 42 I HA -0.097 4.073 4.170 -0.000 0.000 0.248 42 I C 2.096 178.174 176.117 -0.064 0.000 1.119 42 I CA 0.810 62.091 61.300 -0.031 0.000 1.417 42 I CB -0.283 37.700 38.000 -0.030 0.000 1.078 42 I HN 0.279 nan 8.210 nan 0.000 0.421 43 L N -0.327 120.833 121.223 -0.105 0.000 2.093 43 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 43 L C 2.723 179.474 176.870 -0.197 0.000 1.085 43 L CA 1.075 55.832 54.840 -0.138 0.000 0.755 43 L CB -0.861 41.112 42.059 -0.143 0.000 0.904 43 L HN 0.297 nan 8.230 nan 0.000 0.435 44 H N 0.236 119.042 119.070 -0.441 0.000 2.319 44 H HA -0.224 4.331 4.556 -0.000 0.000 0.299 44 H C 2.235 177.236 175.328 -0.545 0.000 1.092 44 H CA 1.984 57.609 56.048 -0.705 0.000 1.302 44 H CB -0.100 29.156 29.762 -0.844 0.000 1.373 44 H HN 0.364 nan 8.280 nan 0.000 0.497 45 Q N 0.186 119.944 119.800 -0.070 0.000 2.014 45 Q HA -0.148 4.192 4.340 -0.000 0.000 0.207 45 Q C 2.378 178.515 176.000 0.229 0.000 0.993 45 Q CA 2.578 58.485 55.803 0.173 0.000 0.850 45 Q CB -0.181 28.601 28.738 0.074 0.000 0.916 45 Q HN 0.253 nan 8.270 nan 0.000 0.417 46 V N 0.529 120.500 119.914 0.094 0.000 2.282 46 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 46 V C 2.323 178.528 176.094 0.185 0.000 1.057 46 V CA 2.446 64.809 62.300 0.105 0.000 1.032 46 V CB -1.000 30.834 31.823 0.018 0.000 0.645 46 V HN 0.594 nan 8.190 nan 0.000 0.447 47 H N -1.424 117.650 119.070 0.007 0.000 2.352 47 H HA -0.217 4.339 4.556 -0.000 0.000 0.299 47 H C 1.984 177.501 175.328 0.315 0.000 1.097 47 H CA 2.406 58.457 56.048 0.006 0.000 1.311 47 H CB -0.116 29.503 29.762 -0.240 0.000 1.377 47 H HN 0.464 nan 8.280 nan 0.000 0.504 48 W N -0.560 120.894 121.300 0.257 0.000 2.494 48 W HA -0.000 4.660 4.660 -0.000 0.000 0.286 48 W C 1.264 177.826 176.519 0.071 0.000 1.218 48 W CA 0.603 58.019 57.345 0.117 0.000 1.313 48 W CB -0.944 28.529 29.460 0.021 0.000 1.105 48 W HN 0.283 nan 8.180 nan 0.000 0.561 49 Y N -0.694 119.794 120.300 0.313 0.000 2.457 49 Y HA 0.198 4.748 4.550 -0.000 0.000 0.263 49 Y C 1.260 177.330 175.900 0.283 0.000 1.164 49 Y CA -0.166 58.013 58.100 0.132 0.000 1.274 49 Y CB -0.410 37.957 38.460 -0.155 0.000 1.097 49 Y HN -0.349 nan 8.280 nan 0.000 0.523 50 M N 1.611 121.477 119.600 0.443 0.000 2.269 50 M HA 0.114 4.594 4.480 -0.000 0.000 0.350 50 M C -0.536 176.059 176.300 0.491 0.000 1.429 50 M CA 1.088 56.636 55.300 0.413 0.000 1.063 50 M CB 0.221 33.030 32.600 0.349 0.000 1.841 50 M HN 0.118 nan 8.290 nan 0.000 0.455 51 R N 3.259 123.965 120.500 0.343 0.000 2.584 51 R HA 0.758 5.098 4.340 -0.000 0.000 0.276 51 R C -0.818 175.583 176.300 0.169 0.000 1.046 51 R CA -0.346 55.884 56.100 0.216 0.000 0.906 51 R CB 2.303 32.689 30.300 0.143 0.000 1.215 51 R HN 1.002 nan 8.270 nan 0.000 0.449 52 G N 1.593 110.470 108.800 0.128 0.000 2.355 52 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.619 52 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.619 52 G C -1.468 173.516 174.900 0.140 0.000 1.337 52 G CA -1.208 43.954 45.100 0.104 0.000 0.993 52 G HN 0.307 nan 8.290 nan 0.000 0.599 53 R N 0.338 120.902 120.500 0.106 0.000 2.484 53 R HA 0.444 4.784 4.340 -0.000 0.000 0.293 53 R C 1.481 177.883 176.300 0.171 0.000 1.023 53 R CA 1.138 57.308 56.100 0.118 0.000 1.037 53 R CB 0.093 30.441 30.300 0.080 0.000 0.951 53 R HN 2.396 nan 8.270 nan 0.000 0.418 54 G N 2.489 111.415 108.800 0.211 0.000 2.179 54 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 54 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 54 G C 0.646 175.759 174.900 0.355 0.000 0.990 54 G CA 0.121 45.396 45.100 0.293 0.000 0.646 54 G HN 0.598 nan 8.290 nan 0.000 0.517 55 F N 0.776 120.822 119.950 0.160 0.000 2.115 55 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 55 F C 2.443 178.318 175.800 0.126 0.000 1.092 55 F CA 2.811 60.896 58.000 0.142 0.000 1.245 55 F CB -0.024 39.009 39.000 0.056 0.000 0.995 55 F HN 0.248 nan 8.300 nan 0.000 0.481 56 M N 0.242 120.022 119.600 0.300 0.000 2.460 56 M HA -0.043 4.437 4.480 -0.000 0.000 0.263 56 M C 1.428 177.719 176.300 -0.016 0.000 1.071 56 M CA 1.446 56.848 55.300 0.170 0.000 1.096 56 M CB -0.600 32.099 32.600 0.164 0.000 1.408 56 M HN 0.308 nan 8.290 nan 0.000 0.463 57 I N -3.090 117.427 120.570 -0.089 0.000 2.810 57 I HA -0.089 4.081 4.170 -0.000 0.000 0.262 57 I C 1.424 177.285 176.117 -0.427 0.000 1.131 57 I CA 0.646 61.755 61.300 -0.318 0.000 1.453 57 I CB -0.470 37.225 38.000 -0.507 0.000 1.161 57 I HN 0.257 nan 8.210 nan 0.000 0.444 58 W N 0.628 121.848 121.300 -0.133 0.000 2.640 58 W HA -0.038 4.622 4.660 -0.000 0.000 0.268 58 W C 2.609 178.996 176.519 -0.219 0.000 1.263 58 W CA 0.592 57.837 57.345 -0.167 0.000 1.344 58 W CB -0.350 29.046 29.460 -0.106 0.000 1.093 58 W HN 0.189 nan 8.180 nan 0.000 0.603 59 H N 0.943 119.842 119.070 -0.284 0.000 2.267 59 H HA -0.126 4.430 4.556 -0.000 0.000 0.297 59 H C -0.668 174.591 175.328 -0.115 0.000 1.080 59 H CA 2.371 58.158 56.048 -0.435 0.000 1.278 59 H CB -1.357 27.703 29.762 -1.170 0.000 1.365 59 H HN -0.186 nan 8.280 nan 0.000 0.489 60 P HA -0.097 nan 4.420 nan 0.000 0.219 60 P C 1.271 178.418 177.300 -0.255 0.000 1.150 60 P CA 1.440 64.429 63.100 -0.185 0.000 0.814 60 P CB 0.047 31.681 31.700 -0.110 0.000 0.787 61 K N -0.085 120.130 120.400 -0.307 0.000 2.103 61 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 61 K C 1.939 178.190 176.600 -0.581 0.000 1.048 61 K CA 1.599 57.599 56.287 -0.478 0.000 0.930 61 K CB -1.049 31.141 32.500 -0.516 0.000 0.716 61 K HN -0.031 nan 8.250 nan 0.000 0.444 62 M N 0.903 120.312 119.600 -0.319 0.000 2.213 62 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 62 M C 1.405 177.504 176.300 -0.334 0.000 1.062 62 M CA 1.467 56.625 55.300 -0.237 0.000 1.105 62 M CB -0.934 31.619 32.600 -0.078 0.000 1.385 62 M HN 0.160 nan 8.290 nan 0.000 0.417 63 D N 0.625 120.790 120.400 -0.392 0.000 2.104 63 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 63 D C 1.942 178.096 176.300 -0.243 0.000 0.994 63 D CA 1.292 55.066 54.000 -0.377 0.000 0.830 63 D CB -0.087 40.536 40.800 -0.294 0.000 0.959 63 D HN 0.475 nan 8.370 nan 0.000 0.452 64 E N -0.390 119.668 120.200 -0.237 0.000 2.058 64 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 64 E C 2.269 178.859 176.600 -0.017 0.000 0.997 64 E CA 0.902 57.210 56.400 -0.153 0.000 0.801 64 E CB -0.207 29.369 29.700 -0.206 0.000 0.746 64 E HN 0.525 nan 8.360 nan 0.000 0.450 65 Y N -0.053 120.194 120.300 -0.088 0.000 2.181 65 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 65 Y C 2.501 178.387 175.900 -0.023 0.000 1.146 65 Y CA 0.309 58.402 58.100 -0.012 0.000 1.164 65 Y CB -0.121 38.388 38.460 0.082 0.000 0.982 65 Y HN 0.075 nan 8.280 nan 0.000 0.515 66 M N -0.160 119.462 119.600 0.037 0.000 2.159 66 M HA -0.246 4.234 4.480 -0.000 0.000 0.263 66 M C 2.124 178.440 176.300 0.028 0.000 1.063 66 M CA 1.584 56.859 55.300 -0.043 0.000 1.110 66 M CB -0.263 32.139 32.600 -0.330 0.000 1.374 66 M HN 0.264 nan 8.290 nan 0.000 0.411 67 E N 0.060 120.241 120.200 -0.032 0.000 2.072 67 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 67 E C 1.868 178.415 176.600 -0.088 0.000 0.985 67 E CA 1.206 57.576 56.400 -0.049 0.000 0.801 67 E CB 0.004 29.667 29.700 -0.062 0.000 0.750 67 E HN 0.505 nan 8.360 nan 0.000 0.452 68 E N 0.293 120.439 120.200 -0.089 0.000 2.051 68 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 68 E C 2.086 178.423 176.600 -0.438 0.000 0.991 68 E CA 0.855 57.102 56.400 -0.255 0.000 0.799 68 E CB 0.068 29.706 29.700 -0.102 0.000 0.748 68 E HN 0.131 nan 8.360 nan 0.000 0.449 69 I N 2.290 122.783 120.570 -0.129 0.000 2.208 69 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 69 I C 1.884 177.995 176.117 -0.010 0.000 1.097 69 I CA 1.416 62.731 61.300 0.025 0.000 1.363 69 I CB -1.203 36.899 38.000 0.170 0.000 1.051 69 I HN 0.165 nan 8.210 nan 0.000 0.413 70 D N 0.528 120.905 120.400 -0.039 0.000 2.178 70 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 70 D C 2.271 178.516 176.300 -0.092 0.000 0.974 70 D CA 1.372 55.325 54.000 -0.078 0.000 0.841 70 D CB -0.343 40.401 40.800 -0.094 0.000 0.953 70 D HN 0.388 nan 8.370 nan 0.000 0.478 71 G N 0.087 108.790 108.800 -0.161 0.000 2.421 71 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 71 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 71 G C 1.326 176.182 174.900 -0.074 0.000 1.171 71 G CA 0.512 45.514 45.100 -0.164 0.000 0.775 71 G HN 0.216 nan 8.290 nan 0.000 0.543 72 Y N 0.325 120.605 120.300 -0.034 0.000 2.145 72 Y HA -0.016 4.534 4.550 -0.000 0.000 0.286 72 Y C 2.614 178.481 175.900 -0.055 0.000 1.145 72 Y CA 0.440 58.497 58.100 -0.071 0.000 1.148 72 Y CB -1.277 37.162 38.460 -0.035 0.000 0.981 72 Y HN 0.182 nan 8.280 nan 0.000 0.507 73 L N 0.657 121.960 121.223 0.133 0.000 2.013 73 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 73 L C 1.840 178.721 176.870 0.019 0.000 1.073 73 L CA 2.451 57.326 54.840 0.059 0.000 0.753 73 L CB -0.981 41.074 42.059 -0.006 0.000 0.890 73 L HN 0.197 nan 8.230 nan 0.000 0.432 74 D N -1.180 119.219 120.400 -0.001 0.000 2.123 74 D HA -0.218 4.422 4.640 -0.000 0.000 0.200 74 D C 2.152 178.442 176.300 -0.017 0.000 0.976 74 D CA 1.182 55.175 54.000 -0.012 0.000 0.831 74 D CB -0.014 40.772 40.800 -0.024 0.000 0.974 74 D HN 0.602 nan 8.370 nan 0.000 0.469 75 E N -0.652 119.536 120.200 -0.020 0.000 2.072 75 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 75 E C 2.025 178.574 176.600 -0.085 0.000 0.985 75 E CA 0.819 57.190 56.400 -0.047 0.000 0.801 75 E CB -0.005 29.672 29.700 -0.038 0.000 0.750 75 E HN 0.322 nan 8.360 nan 0.000 0.452 76 M N -0.113 119.431 119.600 -0.093 0.000 2.200 76 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 76 M C 2.572 178.835 176.300 -0.062 0.000 1.066 76 M CA 1.106 56.324 55.300 -0.137 0.000 1.127 76 M CB -0.030 32.488 32.600 -0.137 0.000 1.379 76 M HN 0.077 nan 8.290 nan 0.000 0.420 77 S N 0.423 116.112 115.700 -0.017 0.000 2.356 77 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 77 S C 1.674 176.264 174.600 -0.016 0.000 1.032 77 S CA 1.560 59.761 58.200 0.003 0.000 1.005 77 S CB -0.137 63.082 63.200 0.031 0.000 0.867 77 S HN 0.463 nan 8.310 nan 0.000 0.449 78 E N 0.156 120.341 120.200 -0.024 0.000 2.106 78 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 78 E C 2.289 178.865 176.600 -0.041 0.000 0.984 78 E CA 0.989 57.372 56.400 -0.027 0.000 0.806 78 E CB -0.114 29.571 29.700 -0.026 0.000 0.750 78 E HN 0.310 nan 8.360 nan 0.000 0.458 79 R N 0.996 121.459 120.500 -0.062 0.000 2.081 79 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 79 R C 2.135 178.401 176.300 -0.056 0.000 1.131 79 R CA 0.964 57.021 56.100 -0.072 0.000 0.960 79 R CB -0.585 29.646 30.300 -0.115 0.000 0.856 79 R HN 0.181 nan 8.270 nan 0.000 0.436 80 L N 0.280 121.474 121.223 -0.050 0.000 2.017 80 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 80 L C 1.999 178.847 176.870 -0.036 0.000 1.073 80 L CA 1.769 56.585 54.840 -0.039 0.000 0.745 80 L CB -0.517 41.519 42.059 -0.039 0.000 0.894 80 L HN 0.310 nan 8.230 nan 0.000 0.432 81 I N -0.759 119.793 120.570 -0.030 0.000 2.163 81 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 81 I C 2.237 178.339 176.117 -0.025 0.000 1.085 81 I CA 1.852 63.137 61.300 -0.024 0.000 1.347 81 I CB -0.857 37.133 38.000 -0.016 0.000 1.044 81 I HN 0.276 nan 8.210 nan 0.000 0.408 82 T N 1.194 115.731 114.554 -0.028 0.000 2.737 82 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 82 T C 1.662 176.346 174.700 -0.026 0.000 1.040 82 T CA 1.286 63.369 62.100 -0.027 0.000 1.142 82 T CB -0.297 68.551 68.868 -0.033 0.000 0.861 82 T HN 0.281 nan 8.240 nan 0.000 0.456 83 L N 0.041 121.247 121.223 -0.028 0.000 2.591 83 L HA 0.317 4.657 4.340 -0.000 0.000 0.228 83 L C 1.875 178.731 176.870 -0.022 0.000 1.133 83 L CA 0.343 55.168 54.840 -0.025 0.000 0.880 83 L CB -0.102 41.941 42.059 -0.026 0.000 1.033 83 L HN 0.484 nan 8.230 nan 0.000 0.450 84 G N -0.712 108.075 108.800 -0.023 0.000 2.184 84 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.206 84 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.206 84 G C 0.465 175.350 174.900 -0.025 0.000 0.995 84 G CA -0.356 44.732 45.100 -0.021 0.000 0.651 84 G HN 0.478 nan 8.290 nan 0.000 0.511 85 G N -0.549 108.231 108.800 -0.032 0.000 2.537 85 G HA2 0.777 4.737 3.960 -0.000 0.000 0.297 85 G HA3 0.777 4.737 3.960 -0.000 0.000 0.297 85 G C 0.024 174.894 174.900 -0.050 0.000 1.310 85 G CA 0.040 45.113 45.100 -0.046 0.000 1.027 85 G HN 1.607 nan 8.290 nan 0.000 0.505 86 A N 1.118 123.892 122.820 -0.077 0.000 2.605 86 A HA 0.668 4.988 4.320 -0.000 0.000 0.293 86 A C -2.441 175.066 177.584 -0.128 0.000 1.216 86 A CA -1.101 50.892 52.037 -0.073 0.000 0.742 86 A CB 1.110 20.076 19.000 -0.056 0.000 1.170 86 A HN 0.490 nan 8.150 nan 0.000 0.443 87 P HA 0.235 nan 4.420 nan 0.000 0.271 87 P C -0.319 176.980 177.300 -0.001 0.000 1.218 87 P CA 0.077 63.128 63.100 -0.082 0.000 0.780 87 P CB 0.339 32.052 31.700 0.022 0.000 0.901 88 F N 1.172 121.206 119.950 0.140 0.000 2.607 88 F HA 0.024 4.551 4.527 -0.000 0.000 0.374 88 F C 1.577 177.474 175.800 0.162 0.000 1.104 88 F CA 0.663 58.742 58.000 0.131 0.000 1.296 88 F CB 0.161 39.303 39.000 0.237 0.000 1.085 88 F HN 0.366 nan 8.300 nan 0.000 0.584 89 S N -0.465 115.297 115.700 0.103 0.000 3.022 89 S HA 0.210 4.680 4.470 -0.000 0.000 0.247 89 S C -0.437 174.026 174.600 -0.228 0.000 0.845 89 S CA -0.146 58.066 58.200 0.018 0.000 1.104 89 S CB -0.076 63.182 63.200 0.097 0.000 1.228 89 S HN 0.750 nan 8.310 nan 0.000 0.532 90 T N -1.275 112.914 114.554 -0.608 0.000 2.923 90 T HA 0.601 4.951 4.350 -0.000 0.000 0.311 90 T C 0.873 175.114 174.700 -0.764 0.000 1.183 90 T CA -1.003 60.817 62.100 -0.466 0.000 1.020 90 T CB 0.961 69.687 68.868 -0.237 0.000 1.165 90 T HN 0.034 nan 8.240 nan 0.000 0.482 91 L N 1.036 122.038 121.223 -0.370 0.000 2.079 91 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 91 L C 2.888 179.664 176.870 -0.157 0.000 1.081 91 L CA 1.626 56.368 54.840 -0.163 0.000 0.752 91 L CB -0.570 41.511 42.059 0.037 0.000 0.896 91 L HN 0.827 nan 8.230 nan 0.000 0.433 92 K N 0.707 121.007 120.400 -0.165 0.000 2.032 92 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 92 K C 1.943 178.439 176.600 -0.173 0.000 1.048 92 K CA 1.733 57.946 56.287 -0.123 0.000 0.927 92 K CB 0.020 32.461 32.500 -0.098 0.000 0.712 92 K HN 0.340 nan 8.250 nan 0.000 0.441 93 E N -0.340 119.691 120.200 -0.281 0.000 2.047 93 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 93 E C 1.926 178.300 176.600 -0.376 0.000 0.987 93 E CA 1.479 57.659 56.400 -0.366 0.000 0.799 93 E CB -0.182 29.328 29.700 -0.317 0.000 0.752 93 E HN 0.350 nan 8.360 nan 0.000 0.449 94 F N 0.343 120.187 119.950 -0.175 0.000 2.091 94 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 94 F C 2.886 178.610 175.800 -0.128 0.000 1.103 94 F CA 0.739 58.664 58.000 -0.125 0.000 1.228 94 F CB -0.296 38.698 39.000 -0.010 0.000 0.984 94 F HN 0.049 nan 8.300 nan 0.000 0.477 95 S N -0.301 115.445 115.700 0.076 0.000 2.414 95 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 95 S C 1.705 176.286 174.600 -0.031 0.000 1.022 95 S CA 0.987 59.205 58.200 0.030 0.000 0.958 95 S CB -0.252 62.965 63.200 0.030 0.000 0.797 95 S HN 0.385 nan 8.310 nan 0.000 0.493 96 E N 0.570 120.723 120.200 -0.079 0.000 2.285 96 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 96 E C 1.388 177.921 176.600 -0.112 0.000 0.997 96 E CA 0.422 56.768 56.400 -0.090 0.000 0.845 96 E CB 0.007 29.649 29.700 -0.096 0.000 0.782 96 E HN 0.485 nan 8.360 nan 0.000 0.491 97 N N 0.291 118.880 118.700 -0.185 0.000 2.356 97 N HA -0.004 4.736 4.740 -0.000 0.000 0.178 97 N C 0.521 176.004 175.510 -0.044 0.000 1.075 97 N CA 0.081 53.026 53.050 -0.175 0.000 0.889 97 N CB 0.655 38.841 38.487 -0.501 0.000 0.999 97 N HN -0.087 nan 8.380 nan 0.000 0.464 98 S N 0.547 116.230 115.700 -0.028 0.000 2.585 98 S HA 0.104 4.574 4.470 -0.000 0.000 0.273 98 S C 1.046 175.626 174.600 -0.033 0.000 1.339 98 S CA -0.149 58.054 58.200 0.004 0.000 1.028 98 S CB 0.975 64.175 63.200 0.001 0.000 0.906 98 S HN 0.106 nan 8.310 nan 0.000 0.528 99 Q N 1.958 121.712 119.800 -0.077 0.000 2.282 99 Q HA 0.274 4.614 4.340 -0.000 0.000 0.206 99 Q C -0.315 175.494 176.000 -0.319 0.000 0.878 99 Q CA 0.056 55.767 55.803 -0.153 0.000 0.944 99 Q CB 0.167 28.861 28.738 -0.074 0.000 1.100 99 Q HN 0.586 nan 8.270 nan 0.000 0.509 100 L N 1.271 122.296 121.223 -0.330 0.000 2.375 100 L HA 0.240 4.580 4.340 -0.000 0.000 0.271 100 L C 0.030 176.811 176.870 -0.149 0.000 1.107 100 L CA -0.269 54.397 54.840 -0.289 0.000 0.806 100 L CB 0.636 42.545 42.059 -0.251 0.000 1.146 100 L HN -0.308 nan 8.230 nan 0.000 0.447 101 K N 1.995 122.319 120.400 -0.126 0.000 2.182 101 K HA 0.399 4.719 4.320 -0.000 0.000 0.262 101 K C -0.958 175.603 176.600 -0.065 0.000 0.957 101 K CA -0.453 55.785 56.287 -0.081 0.000 0.842 101 K CB 1.503 33.959 32.500 -0.073 0.000 1.099 101 K HN 0.384 nan 8.250 nan 0.000 0.438 102 E N 1.657 121.829 120.200 -0.046 0.000 2.179 102 E HA 0.396 4.745 4.350 -0.000 0.000 0.275 102 E C -0.683 175.890 176.600 -0.044 0.000 0.945 102 E CA -1.042 55.334 56.400 -0.039 0.000 0.792 102 E CB 1.777 31.467 29.700 -0.016 0.000 1.125 102 E HN 0.364 nan 8.360 nan 0.000 0.397 103 V N -0.065 119.814 119.914 -0.058 0.000 3.103 103 V HA 0.509 4.629 4.120 -0.000 0.000 0.318 103 V C -0.029 176.010 176.094 -0.091 0.000 1.114 103 V CA -1.226 61.034 62.300 -0.068 0.000 1.020 103 V CB 1.086 32.865 31.823 -0.074 0.000 1.085 103 V HN 0.574 nan 8.190 nan 0.000 0.446 104 L N 2.188 123.352 121.223 -0.098 0.000 2.485 104 L HA 0.434 4.774 4.340 -0.000 0.000 0.275 104 L C 1.393 178.099 176.870 -0.273 0.000 1.207 104 L CA 0.757 55.517 54.840 -0.133 0.000 0.855 104 L CB 0.378 42.381 42.059 -0.094 0.000 1.114 104 L HN 1.088 nan 8.230 nan 0.000 0.485 105 G N 1.433 109.965 108.800 -0.446 0.000 2.414 105 G HA2 0.211 4.171 3.960 -0.000 0.000 0.236 105 G HA3 0.211 4.171 3.960 -0.000 0.000 0.236 105 G C -0.766 173.551 174.900 -0.973 0.000 1.293 105 G CA -0.024 44.374 45.100 -1.169 0.000 0.869 105 G HN 0.699 nan 8.290 nan 0.000 0.556 106 D N 0.564 120.418 120.400 -0.911 0.000 2.861 106 D HA 0.125 4.765 4.640 -0.000 0.000 0.216 106 D C -0.137 176.123 176.300 -0.066 0.000 1.323 106 D CA -0.737 53.085 54.000 -0.297 0.000 0.917 106 D CB 0.656 41.362 40.800 -0.157 0.000 1.582 106 D HN 0.319 nan 8.370 nan 0.000 0.576 107 Y N 2.035 122.474 120.300 0.232 0.000 2.583 107 Y HA 0.146 4.696 4.550 -0.000 0.000 0.293 107 Y C 1.551 177.523 175.900 0.119 0.000 1.157 107 Y CA 0.435 58.679 58.100 0.239 0.000 1.315 107 Y CB 0.078 38.653 38.460 0.192 0.000 1.021 107 Y HN 0.402 nan 8.280 nan 0.000 0.536 108 N N -0.715 118.105 118.700 0.201 0.000 2.398 108 N HA 0.052 4.792 4.740 -0.000 0.000 0.188 108 N C -0.398 175.157 175.510 0.076 0.000 1.122 108 N CA -0.168 52.955 53.050 0.121 0.000 0.866 108 N CB 0.433 38.972 38.487 0.086 0.000 0.970 108 N HN -0.083 nan 8.380 nan 0.000 0.462 109 V N 2.005 121.960 119.914 0.069 0.000 2.572 109 V HA 0.026 4.146 4.120 -0.000 0.000 0.291 109 V C 1.069 177.193 176.094 0.051 0.000 1.039 109 V CA -0.352 61.969 62.300 0.035 0.000 1.055 109 V CB 0.890 32.718 31.823 0.008 0.000 0.969 109 V HN 0.294 nan 8.190 nan 0.000 0.482 110 T N 3.150 117.720 114.554 0.026 0.000 2.766 110 T HA 0.230 4.580 4.350 -0.000 0.000 0.295 110 T C 1.365 176.072 174.700 0.013 0.000 1.024 110 T CA -0.574 61.542 62.100 0.026 0.000 1.018 110 T CB 0.645 69.518 68.868 0.007 0.000 1.002 110 T HN 0.285 nan 8.240 nan 0.000 0.532 111 I N 0.818 121.397 120.570 0.015 0.000 2.163 111 I HA -0.138 4.032 4.170 -0.000 0.000 0.243 111 I C 2.586 178.638 176.117 -0.109 0.000 1.085 111 I CA 1.757 63.042 61.300 -0.025 0.000 1.347 111 I CB -1.196 36.807 38.000 0.006 0.000 1.044 111 I HN 0.825 nan 8.210 nan 0.000 0.408 112 E N 0.447 120.594 120.200 -0.089 0.000 2.077 112 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 112 E C 2.088 178.623 176.600 -0.109 0.000 0.989 112 E CA 1.310 57.643 56.400 -0.112 0.000 0.800 112 E CB -0.047 29.611 29.700 -0.069 0.000 0.746 112 E HN 0.463 nan 8.360 nan 0.000 0.452 113 E N 0.091 120.247 120.200 -0.074 0.000 2.077 113 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 113 E C 2.165 178.711 176.600 -0.090 0.000 0.989 113 E CA 0.894 57.252 56.400 -0.069 0.000 0.800 113 E CB 0.074 29.748 29.700 -0.043 0.000 0.746 113 E HN 0.185 nan 8.360 nan 0.000 0.452 114 Q N 0.307 120.053 119.800 -0.090 0.000 2.061 114 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 114 Q C 2.424 178.321 176.000 -0.172 0.000 0.984 114 Q CA 1.163 56.905 55.803 -0.102 0.000 0.846 114 Q CB -0.326 28.374 28.738 -0.063 0.000 0.902 114 Q HN 0.389 nan 8.270 nan 0.000 0.421 115 L N -0.039 121.036 121.223 -0.247 0.000 2.056 115 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 115 L C 2.450 179.167 176.870 -0.255 0.000 1.078 115 L CA 1.052 55.686 54.840 -0.343 0.000 0.749 115 L CB -0.774 40.977 42.059 -0.513 0.000 0.901 115 L HN 0.114 nan 8.230 nan 0.000 0.433 116 A N 0.411 123.120 122.820 -0.186 0.000 1.972 116 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 116 A C 2.358 179.866 177.584 -0.127 0.000 1.169 116 A CA 1.772 53.728 52.037 -0.134 0.000 0.635 116 A CB -0.456 18.486 19.000 -0.096 0.000 0.810 116 A HN 0.319 nan 8.150 nan 0.000 0.446 117 R N -0.080 120.339 120.500 -0.135 0.000 2.092 117 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 117 R C 1.678 177.876 176.300 -0.171 0.000 1.119 117 R CA 2.056 58.081 56.100 -0.126 0.000 0.970 117 R CB -0.975 29.260 30.300 -0.109 0.000 0.864 117 R HN 0.240 nan 8.270 nan 0.000 0.440 118 V N -0.115 119.647 119.914 -0.254 0.000 2.358 118 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 118 V C 2.328 178.117 176.094 -0.508 0.000 1.047 118 V CA 1.582 63.614 62.300 -0.447 0.000 1.035 118 V CB -0.412 31.099 31.823 -0.521 0.000 0.658 118 V HN 0.161 nan 8.190 nan 0.000 0.452 119 V N -0.030 119.700 119.914 -0.307 0.000 2.287 119 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 119 V C 2.670 178.742 176.094 -0.036 0.000 1.053 119 V CA 2.015 64.230 62.300 -0.141 0.000 1.027 119 V CB -0.605 31.167 31.823 -0.085 0.000 0.646 119 V HN 0.555 nan 8.190 nan 0.000 0.447 120 E N -0.034 120.135 120.200 -0.052 0.000 2.051 120 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 120 E C 2.332 178.963 176.600 0.051 0.000 0.991 120 E CA 1.314 57.715 56.400 0.001 0.000 0.799 120 E CB -0.572 29.113 29.700 -0.023 0.000 0.748 120 E HN 0.498 nan 8.360 nan 0.000 0.449 121 V N 1.297 121.223 119.914 0.020 0.000 2.332 121 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 121 V C 2.240 178.510 176.094 0.294 0.000 1.055 121 V CA 1.638 64.004 62.300 0.110 0.000 1.038 121 V CB -0.597 31.261 31.823 0.058 0.000 0.651 121 V HN 0.096 nan 8.190 nan 0.000 0.450 122 F N 0.509 120.449 119.950 -0.017 0.000 2.146 122 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 122 F C 2.560 178.336 175.800 -0.039 0.000 1.096 122 F CA 0.987 58.967 58.000 -0.035 0.000 1.275 122 F CB -0.930 38.041 39.000 -0.047 0.000 1.008 122 F HN 0.072 nan 8.300 nan 0.000 0.480 123 R N -1.101 119.507 120.500 0.180 0.000 2.091 123 R HA -0.248 4.092 4.340 -0.000 0.000 0.238 123 R C 2.189 178.504 176.300 0.026 0.000 1.136 123 R CA 1.888 58.036 56.100 0.079 0.000 0.959 123 R CB -1.054 29.289 30.300 0.072 0.000 0.856 123 R HN 0.330 nan 8.270 nan 0.000 0.437 124 Y N 1.687 121.965 120.300 -0.036 0.000 2.114 124 Y HA -0.214 4.335 4.550 -0.000 0.000 0.284 124 Y C 2.055 177.846 175.900 -0.182 0.000 1.143 124 Y CA 1.595 59.647 58.100 -0.080 0.000 1.135 124 Y CB -0.372 38.055 38.460 -0.055 0.000 0.980 124 Y HN -0.062 nan 8.280 nan 0.000 0.499 125 L N -0.056 121.041 121.223 -0.210 0.000 2.042 125 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 125 L C 2.822 179.146 176.870 -0.910 0.000 1.076 125 L CA 1.199 55.642 54.840 -0.662 0.000 0.749 125 L CB -1.109 40.601 42.059 -0.583 0.000 0.893 125 L HN 0.375 nan 8.230 nan 0.000 0.432 126 A N 0.136 122.682 122.820 -0.457 0.000 1.908 126 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 126 A C 2.520 179.962 177.584 -0.237 0.000 1.181 126 A CA 1.892 53.778 52.037 -0.252 0.000 0.627 126 A CB -0.722 18.214 19.000 -0.108 0.000 0.818 126 A HN 0.409 nan 8.150 nan 0.000 0.445 127 A N -0.807 121.839 122.820 -0.289 0.000 1.968 127 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 127 A C 2.099 179.480 177.584 -0.339 0.000 1.169 127 A CA 1.512 53.392 52.037 -0.262 0.000 0.638 127 A CB -0.505 18.358 19.000 -0.229 0.000 0.812 127 A HN 0.720 nan 8.150 nan 0.000 0.446 128 L N -1.081 119.819 121.223 -0.539 0.000 2.056 128 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 128 L C 2.163 178.880 176.870 -0.256 0.000 1.078 128 L CA 1.837 56.391 54.840 -0.477 0.000 0.749 128 L CB -0.638 41.046 42.059 -0.625 0.000 0.901 128 L HN 0.444 nan 8.230 nan 0.000 0.433 129 F N -1.028 118.759 119.950 -0.271 0.000 2.234 129 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 129 F C 2.598 178.217 175.800 -0.302 0.000 1.087 129 F CA 0.536 58.380 58.000 -0.260 0.000 1.340 129 F CB -0.205 38.769 39.000 -0.043 0.000 1.031 129 F HN 0.254 nan 8.300 nan 0.000 0.500 130 Q N 1.756 121.526 119.800 -0.049 0.000 2.050 130 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 130 Q C 1.979 177.930 176.000 -0.082 0.000 0.980 130 Q CA 1.842 57.602 55.803 -0.072 0.000 0.840 130 Q CB -0.294 28.385 28.738 -0.099 0.000 0.898 130 Q HN 0.106 nan 8.270 nan 0.000 0.424 131 K N -0.443 119.864 120.400 -0.155 0.000 2.103 131 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 131 K C 1.867 178.313 176.600 -0.256 0.000 1.048 131 K CA 1.936 58.126 56.287 -0.161 0.000 0.930 131 K CB -1.091 31.314 32.500 -0.158 0.000 0.716 131 K HN 0.311 nan 8.250 nan 0.000 0.444 132 G N -0.173 108.290 108.800 -0.561 0.000 2.421 132 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 132 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 132 G C 1.526 176.143 174.900 -0.472 0.000 1.171 132 G CA 0.760 45.196 45.100 -1.106 0.000 0.775 132 G HN 0.393 nan 8.290 nan 0.000 0.543 133 F N 1.915 121.654 119.950 -0.351 0.000 2.043 133 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 133 F C 2.432 178.200 175.800 -0.054 0.000 1.121 133 F CA 2.218 60.182 58.000 -0.060 0.000 1.199 133 F CB -0.056 38.924 39.000 -0.034 0.000 0.968 133 F HN 0.086 nan 8.300 nan 0.000 0.478 134 D N -0.155 120.349 120.400 0.172 0.000 2.123 134 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 134 D C 2.482 178.766 176.300 -0.028 0.000 0.992 134 D CA 1.535 55.587 54.000 0.086 0.000 0.833 134 D CB -0.545 40.297 40.800 0.070 0.000 0.954 134 D HN 0.254 nan 8.370 nan 0.000 0.455 135 V N 1.199 121.083 119.914 -0.050 0.000 2.453 135 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 135 V C 2.554 178.617 176.094 -0.051 0.000 1.048 135 V CA 1.906 64.178 62.300 -0.046 0.000 1.049 135 V CB -0.272 31.524 31.823 -0.045 0.000 0.672 135 V HN 0.256 nan 8.190 nan 0.000 0.457 136 S N -0.374 115.286 115.700 -0.066 0.000 2.395 136 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 136 S C 1.733 176.253 174.600 -0.135 0.000 1.027 136 S CA 1.332 59.493 58.200 -0.066 0.000 0.965 136 S CB -0.513 62.681 63.200 -0.010 0.000 0.812 136 S HN 0.606 nan 8.310 nan 0.000 0.482 137 D N 1.691 121.950 120.400 -0.234 0.000 2.133 137 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 137 D C 2.031 178.259 176.300 -0.120 0.000 1.001 137 D CA 1.684 55.539 54.000 -0.243 0.000 0.844 137 D CB -0.244 40.378 40.800 -0.298 0.000 0.944 137 D HN 0.547 nan 8.370 nan 0.000 0.447 138 E N -0.442 119.709 120.200 -0.082 0.000 2.208 138 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 138 E C 1.531 178.107 176.600 -0.041 0.000 0.988 138 E CA 0.594 56.966 56.400 -0.048 0.000 0.828 138 E CB 0.054 29.735 29.700 -0.031 0.000 0.763 138 E HN 0.538 nan 8.360 nan 0.000 0.478 139 E N -0.592 119.581 120.200 -0.045 0.000 2.479 139 E HA 0.056 4.405 4.350 -0.000 0.000 0.193 139 E C 0.910 177.486 176.600 -0.039 0.000 1.049 139 E CA 0.299 56.679 56.400 -0.034 0.000 0.870 139 E CB 0.604 30.289 29.700 -0.025 0.000 0.944 139 E HN 0.305 nan 8.360 nan 0.000 0.492 140 G N 2.730 111.498 108.800 -0.053 0.000 2.148 140 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 140 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 140 G C 0.034 174.900 174.900 -0.056 0.000 0.981 140 G CA 0.349 45.417 45.100 -0.052 0.000 0.670 140 G HN 0.282 nan 8.290 nan 0.000 0.528 141 D N 1.157 121.520 120.400 -0.061 0.000 2.558 141 D HA 0.434 5.074 4.640 -0.000 0.000 0.221 141 D C 1.951 178.203 176.300 -0.080 0.000 1.143 141 D CA 0.528 54.494 54.000 -0.057 0.000 1.010 141 D CB -0.016 40.761 40.800 -0.039 0.000 1.068 141 D HN 0.334 nan 8.370 nan 0.000 0.511 142 S N 0.812 116.465 115.700 -0.079 0.000 2.383 142 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 142 S C 1.978 176.530 174.600 -0.081 0.000 1.030 142 S CA 0.954 59.100 58.200 -0.090 0.000 1.002 142 S CB -0.360 62.800 63.200 -0.067 0.000 0.829 142 S HN 0.250 nan 8.310 nan 0.000 0.467 143 V N 2.189 122.063 119.914 -0.067 0.000 2.261 143 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 143 V C 2.949 178.988 176.094 -0.091 0.000 1.047 143 V CA 2.359 64.617 62.300 -0.069 0.000 1.015 143 V CB -1.552 30.234 31.823 -0.062 0.000 0.642 143 V HN 0.596 nan 8.190 nan 0.000 0.446 144 T N 0.213 114.713 114.554 -0.090 0.000 2.720 144 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 144 T C 1.931 176.592 174.700 -0.064 0.000 1.037 144 T CA 1.766 63.800 62.100 -0.110 0.000 1.144 144 T CB -0.544 68.298 68.868 -0.044 0.000 0.864 144 T HN 0.538 nan 8.240 nan 0.000 0.444 145 N N 1.025 119.690 118.700 -0.058 0.000 2.104 145 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 145 N C 1.673 177.179 175.510 -0.006 0.000 1.024 145 N CA 1.418 54.401 53.050 -0.112 0.000 0.853 145 N CB -0.225 38.062 38.487 -0.333 0.000 1.008 145 N HN 0.346 nan 8.380 nan 0.000 0.424 146 D N 0.597 120.979 120.400 -0.029 0.000 2.149 146 D HA -0.043 4.597 4.640 -0.000 0.000 0.201 146 D C 2.180 178.455 176.300 -0.043 0.000 0.972 146 D CA 0.368 54.371 54.000 0.006 0.000 0.835 146 D CB 0.099 40.883 40.800 -0.026 0.000 0.966 146 D HN 0.364 nan 8.370 nan 0.000 0.476 147 I N -0.008 120.476 120.570 -0.144 0.000 2.226 147 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 147 I C 2.206 178.102 176.117 -0.368 0.000 1.100 147 I CA 0.907 62.037 61.300 -0.284 0.000 1.374 147 I CB -0.261 37.491 38.000 -0.413 0.000 1.057 147 I HN -0.038 nan 8.210 nan 0.000 0.413 148 F N 0.353 120.185 119.950 -0.196 0.000 2.186 148 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 148 F C 2.424 178.139 175.800 -0.141 0.000 1.090 148 F CA 1.325 59.178 58.000 -0.243 0.000 1.307 148 F CB -0.439 38.532 39.000 -0.047 0.000 1.019 148 F HN 0.139 nan 8.300 nan 0.000 0.489 149 N N 0.260 119.094 118.700 0.223 0.000 2.166 149 N HA -0.157 4.582 4.740 -0.000 0.000 0.186 149 N C 1.828 177.328 175.510 -0.016 0.000 1.019 149 N CA 1.063 54.194 53.050 0.135 0.000 0.856 149 N CB 0.050 38.686 38.487 0.248 0.000 0.993 149 N HN 0.048 nan 8.380 nan 0.000 0.426 150 V N 1.155 121.032 119.914 -0.062 0.000 2.379 150 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 150 V C 2.349 178.359 176.094 -0.140 0.000 1.044 150 V CA 1.664 63.921 62.300 -0.072 0.000 1.036 150 V CB -0.559 31.237 31.823 -0.045 0.000 0.664 150 V HN 0.347 nan 8.190 nan 0.000 0.453 151 A N -0.121 122.478 122.820 -0.369 0.000 1.873 151 A HA -0.251 4.069 4.320 -0.000 0.000 0.215 151 A C 2.305 179.727 177.584 -0.271 0.000 1.186 151 A CA 2.163 53.756 52.037 -0.740 0.000 0.616 151 A CB -0.480 17.537 19.000 -1.639 0.000 0.823 151 A HN 0.497 nan 8.150 nan 0.000 0.442 152 K N -0.282 120.064 120.400 -0.090 0.000 2.032 152 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 152 K C 2.176 178.775 176.600 -0.001 0.000 1.048 152 K CA 1.365 57.705 56.287 0.088 0.000 0.927 152 K CB -0.385 32.152 32.500 0.061 0.000 0.712 152 K HN 0.365 nan 8.250 nan 0.000 0.441 153 A N 0.447 123.243 122.820 -0.040 0.000 1.892 153 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 153 A C 2.208 179.767 177.584 -0.041 0.000 1.188 153 A CA 2.525 54.538 52.037 -0.041 0.000 0.631 153 A CB -1.099 17.877 19.000 -0.039 0.000 0.822 153 A HN 0.498 nan 8.150 nan 0.000 0.447 154 S N -0.936 114.737 115.700 -0.045 0.000 2.387 154 S HA -0.060 4.410 4.470 -0.000 0.000 0.226 154 S C 1.910 176.376 174.600 -0.222 0.000 1.026 154 S CA 1.107 59.241 58.200 -0.110 0.000 0.972 154 S CB -0.403 62.798 63.200 0.003 0.000 0.814 154 S HN 0.362 nan 8.310 nan 0.000 0.477 155 I N 1.960 122.474 120.570 -0.092 0.000 2.286 155 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 155 I C 2.424 178.517 176.117 -0.040 0.000 1.115 155 I CA 1.376 62.589 61.300 -0.145 0.000 1.392 155 I CB -1.457 36.451 38.000 -0.154 0.000 1.065 155 I HN 0.485 nan 8.210 nan 0.000 0.418 156 E N 0.674 120.871 120.200 -0.004 0.000 2.110 156 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 156 E C 2.187 178.869 176.600 0.137 0.000 0.988 156 E CA 0.986 57.421 56.400 0.058 0.000 0.804 156 E CB -0.076 29.638 29.700 0.022 0.000 0.745 156 E HN 0.398 nan 8.360 nan 0.000 0.458 157 K N 0.382 120.839 120.400 0.095 0.000 2.057 157 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 157 K C 1.983 178.772 176.600 0.315 0.000 1.050 157 K CA 1.195 57.630 56.287 0.247 0.000 0.935 157 K CB 0.007 32.581 32.500 0.123 0.000 0.715 157 K HN 0.181 nan 8.250 nan 0.000 0.439 158 H N 0.932 120.138 119.070 0.226 0.000 2.352 158 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 158 H C 2.203 177.674 175.328 0.237 0.000 1.097 158 H CA 1.554 57.739 56.048 0.228 0.000 1.311 158 H CB -0.361 29.513 29.762 0.187 0.000 1.377 158 H HN 0.236 nan 8.280 nan 0.000 0.504 159 I N -0.126 120.665 120.570 0.368 0.000 2.286 159 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 159 I C 2.596 178.867 176.117 0.257 0.000 1.115 159 I CA 1.196 62.665 61.300 0.281 0.000 1.392 159 I CB -0.262 37.875 38.000 0.228 0.000 1.065 159 I HN 0.297 nan 8.210 nan 0.000 0.418 160 W N 1.834 123.214 121.300 0.133 0.000 2.355 160 W HA -0.208 4.452 4.660 -0.000 0.000 0.309 160 W C 2.284 178.885 176.519 0.136 0.000 1.206 160 W CA 1.372 58.781 57.345 0.106 0.000 1.284 160 W CB -0.544 28.965 29.460 0.081 0.000 1.145 160 W HN -0.030 nan 8.180 nan 0.000 0.502 161 M N 0.262 119.652 119.600 -0.350 0.000 2.086 161 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 161 M C 2.303 178.560 176.300 -0.071 0.000 1.067 161 M CA 1.948 56.966 55.300 -0.471 0.000 1.116 161 M CB -0.958 31.465 32.600 -0.295 0.000 1.348 161 M HN 0.077 nan 8.290 nan 0.000 0.407 162 L N -0.246 121.022 121.223 0.076 0.000 2.012 162 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 162 L C 2.838 179.692 176.870 -0.026 0.000 1.073 162 L CA 1.254 56.110 54.840 0.027 0.000 0.748 162 L CB -0.793 41.256 42.059 -0.017 0.000 0.891 162 L HN 0.355 nan 8.230 nan 0.000 0.431 163 Q N -0.253 119.557 119.800 0.016 0.000 2.061 163 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 163 Q C 2.446 178.464 176.000 0.029 0.000 0.984 163 Q CA 1.879 57.700 55.803 0.029 0.000 0.846 163 Q CB -0.479 28.310 28.738 0.085 0.000 0.902 163 Q HN 0.570 nan 8.270 nan 0.000 0.421 164 A N 1.114 123.947 122.820 0.022 0.000 1.892 164 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 164 A C 2.059 179.659 177.584 0.027 0.000 1.188 164 A CA 2.036 54.088 52.037 0.024 0.000 0.631 164 A CB -0.637 18.326 19.000 -0.060 0.000 0.822 164 A HN 0.426 nan 8.150 nan 0.000 0.447 165 E N 0.123 120.343 120.200 0.033 0.000 2.118 165 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 165 E C 1.385 177.996 176.600 0.019 0.000 0.992 165 E CA 1.221 57.667 56.400 0.077 0.000 0.804 165 E CB -0.384 29.429 29.700 0.190 0.000 0.741 165 E HN 0.610 nan 8.360 nan 0.000 0.458 166 L N -0.390 120.820 121.223 -0.022 0.000 2.660 166 L HA 0.266 4.606 4.340 -0.000 0.000 0.238 166 L C 1.217 178.088 176.870 0.001 0.000 1.161 166 L CA 0.188 55.009 54.840 -0.031 0.000 0.937 166 L CB -0.410 41.612 42.059 -0.062 0.000 1.122 166 L HN 0.372 nan 8.230 nan 0.000 0.435 167 G N 0.302 109.115 108.800 0.022 0.000 2.249 167 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.273 167 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.273 167 G C 0.058 174.982 174.900 0.039 0.000 1.036 167 G CA 0.195 45.316 45.100 0.034 0.000 0.824 167 G HN 0.514 nan 8.290 nan 0.000 0.504 168 Q N -1.009 118.818 119.800 0.046 0.000 2.433 168 Q HA 0.753 5.093 4.340 -0.000 0.000 0.279 168 Q C 0.376 176.428 176.000 0.086 0.000 1.105 168 Q CA -0.496 55.339 55.803 0.053 0.000 0.815 168 Q CB 1.958 30.718 28.738 0.036 0.000 1.403 168 Q HN 0.713 nan 8.270 nan 0.000 0.435 169 A N 1.266 124.135 122.820 0.082 0.000 2.386 169 A HA 0.250 4.570 4.320 -0.000 0.000 0.246 169 A C -1.788 175.866 177.584 0.117 0.000 1.089 169 A CA -0.887 51.213 52.037 0.104 0.000 0.790 169 A CB -0.345 18.697 19.000 0.069 0.000 1.042 169 A HN 0.537 nan 8.150 nan 0.000 0.497 170 P HA -0.060 nan 4.420 nan 0.000 0.219 170 P C -0.266 177.087 177.300 0.088 0.000 1.150 170 P CA 0.946 64.135 63.100 0.149 0.000 0.814 170 P CB -0.080 31.722 31.700 0.169 0.000 0.787 171 K N -1.185 119.251 120.400 0.061 0.000 3.156 171 K HA -0.187 4.133 4.320 -0.000 0.000 0.266 171 K C 0.011 176.631 176.600 0.033 0.000 0.966 171 K CA 0.041 56.350 56.287 0.038 0.000 0.719 171 K CB -2.145 30.376 32.500 0.034 0.000 1.333 171 K HN 0.276 nan 8.250 nan 0.000 0.468 172 L N 0.000 121.242 121.223 0.031 0.000 2.949 172 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 172 L CA 0.000 54.852 54.840 0.020 0.000 0.813 172 L CB 0.000 42.066 42.059 0.012 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502