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 1m90_1_S DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.831 174.900 -0.115 0.000 0.946 1 G CA 0.000 45.047 45.100 -0.087 0.000 0.502 2 I N -1.662 118.809 120.570 -0.165 0.000 3.156 2 I HA 0.826 4.996 4.170 0.000 0.000 0.306 2 I C 0.125 176.112 176.117 -0.216 0.000 1.048 2 I CA -0.524 60.638 61.300 -0.231 0.000 1.207 2 I CB 1.527 39.296 38.000 -0.384 0.000 1.456 2 I HN 0.370 nan 8.210 nan 0.000 0.616 3 S N 0.111 115.680 115.700 -0.218 0.000 2.599 3 S HA 0.489 4.959 4.470 0.000 0.000 0.287 3 S C -1.169 173.323 174.600 -0.180 0.000 1.105 3 S CA -0.441 57.666 58.200 -0.154 0.000 0.899 3 S CB 1.189 64.361 63.200 -0.046 0.000 1.100 3 S HN 0.452 nan 8.310 nan 0.000 0.482 4 Y N 2.163 122.448 120.300 -0.026 0.000 2.650 4 Y HA 0.007 4.557 4.550 0.000 0.000 0.331 4 Y C 1.937 177.831 175.900 -0.010 0.000 1.165 4 Y CA 0.138 58.241 58.100 0.004 0.000 1.473 4 Y CB 0.252 38.720 38.460 0.012 0.000 1.224 4 Y HN 0.766 nan 8.280 nan 0.000 0.533 5 S N 0.594 116.365 115.700 0.118 0.000 2.603 5 S HA 0.160 4.630 4.470 0.000 0.000 0.220 5 S C 0.246 174.836 174.600 -0.016 0.000 0.967 5 S CA -0.152 58.082 58.200 0.057 0.000 0.920 5 S CB -0.188 63.073 63.200 0.102 0.000 0.773 5 S HN 0.266 nan 8.310 nan 0.000 0.529 6 V N 1.720 121.601 119.914 -0.056 0.000 2.769 6 V HA 0.379 4.499 4.120 0.000 0.000 0.312 6 V C -0.309 175.749 176.094 -0.061 0.000 1.061 6 V CA -1.112 61.092 62.300 -0.159 0.000 0.931 6 V CB 2.015 33.568 31.823 -0.450 0.000 1.010 6 V HN 0.316 nan 8.190 nan 0.000 0.433 7 E N 2.143 122.306 120.200 -0.062 0.000 2.354 7 E HA 0.613 4.963 4.350 0.000 0.000 0.269 7 E C -0.312 176.250 176.600 -0.062 0.000 1.036 7 E CA -0.251 56.121 56.400 -0.047 0.000 0.876 7 E CB 1.407 31.085 29.700 -0.036 0.000 1.009 7 E HN 0.818 nan 8.360 nan 0.000 0.416 8 A N 2.892 125.668 122.820 -0.073 0.000 2.381 8 A HA 0.159 4.479 4.320 0.000 0.000 0.299 8 A C -0.997 176.548 177.584 -0.065 0.000 1.049 8 A CA -0.820 51.168 52.037 -0.083 0.000 0.715 8 A CB 1.247 20.166 19.000 -0.136 0.000 1.222 8 A HN 0.623 nan 8.150 nan 0.000 0.428 9 D N 5.048 125.423 120.400 -0.041 0.000 2.342 9 D HA 0.119 4.759 4.640 0.000 0.000 0.260 9 D C -1.091 175.206 176.300 -0.004 0.000 1.278 9 D CA -1.354 52.636 54.000 -0.017 0.000 0.910 9 D CB 1.207 42.007 40.800 -0.000 0.000 1.079 9 D HN 0.276 nan 8.370 nan 0.000 0.496 10 P HA -0.181 nan 4.420 nan 0.000 0.217 10 P C 0.650 178.013 177.300 0.106 0.000 1.148 10 P CA 0.977 64.093 63.100 0.026 0.000 0.834 10 P CB 0.485 32.193 31.700 0.014 0.000 0.783 11 D N -0.451 120.005 120.400 0.093 0.000 2.269 11 D HA -0.049 4.591 4.640 0.000 0.000 0.208 11 D C 1.354 177.806 176.300 0.254 0.000 0.963 11 D CA 1.676 55.753 54.000 0.129 0.000 0.864 11 D CB -0.194 40.640 40.800 0.058 0.000 0.936 11 D HN 0.363 nan 8.370 nan 0.000 0.505 12 T N -3.091 111.591 114.554 0.213 0.000 3.393 12 T HA 0.279 4.629 4.350 0.000 0.000 0.298 12 T C 0.186 174.889 174.700 0.005 0.000 1.004 12 T CA -0.500 61.745 62.100 0.242 0.000 0.956 12 T CB 0.699 69.641 68.868 0.124 0.000 1.182 12 T HN -0.270 nan 8.240 nan 0.000 0.497 13 T N 1.597 116.101 114.554 -0.084 0.000 2.916 13 T HA 0.766 5.116 4.350 0.000 0.000 0.305 13 T C -1.503 172.996 174.700 -0.336 0.000 1.119 13 T CA -0.447 61.509 62.100 -0.240 0.000 1.008 13 T CB 1.800 70.594 68.868 -0.123 0.000 1.129 13 T HN 0.538 nan 8.240 nan 0.000 0.480 14 A N 2.983 125.594 122.820 -0.348 0.000 2.371 14 A HA 0.859 5.179 4.320 0.000 0.000 0.311 14 A C -0.757 176.736 177.584 -0.151 0.000 1.068 14 A CA -0.748 51.136 52.037 -0.255 0.000 0.744 14 A CB 1.233 20.047 19.000 -0.311 0.000 1.239 14 A HN 0.726 nan 8.150 nan 0.000 0.435 15 K N 0.099 120.433 120.400 -0.110 0.000 2.306 15 K HA 0.893 5.213 4.320 0.000 0.000 0.236 15 K C -0.680 175.962 176.600 0.070 0.000 1.013 15 K CA -0.591 55.657 56.287 -0.066 0.000 0.857 15 K CB 2.564 34.870 32.500 -0.323 0.000 1.214 15 K HN 1.122 nan 8.250 nan 0.000 0.449 16 A N 1.372 124.318 122.820 0.209 0.000 2.599 16 A HA 0.673 4.993 4.320 0.000 0.000 0.294 16 A C -1.619 176.045 177.584 0.134 0.000 1.055 16 A CA -0.743 51.384 52.037 0.150 0.000 0.683 16 A CB 1.306 20.343 19.000 0.062 0.000 1.278 16 A HN 0.586 nan 8.150 nan 0.000 0.412 17 M N 1.195 120.817 119.600 0.038 0.000 2.569 17 M HA 0.520 5.000 4.480 0.000 0.000 0.279 17 M C -1.613 174.641 176.300 -0.077 0.000 1.253 17 M CA -0.355 54.908 55.300 -0.061 0.000 0.867 17 M CB 2.361 34.884 32.600 -0.129 0.000 1.727 17 M HN 0.599 nan 8.290 nan 0.000 0.467 18 L N 1.934 123.088 121.223 -0.114 0.000 2.346 18 L HA 0.659 4.999 4.340 0.000 0.000 0.274 18 L C -0.578 176.242 176.870 -0.084 0.000 1.007 18 L CA -1.025 53.752 54.840 -0.103 0.000 0.818 18 L CB 1.631 43.598 42.059 -0.153 0.000 1.284 18 L HN 0.539 nan 8.230 nan 0.000 0.424 19 R N 2.178 122.642 120.500 -0.060 0.000 2.480 19 R HA 0.269 4.609 4.340 0.000 0.000 0.306 19 R C -0.368 175.909 176.300 -0.039 0.000 0.958 19 R CA -0.711 55.357 56.100 -0.053 0.000 0.861 19 R CB 1.567 31.838 30.300 -0.048 0.000 1.171 19 R HN 0.647 nan 8.270 nan 0.000 0.445 20 E N 1.500 121.677 120.200 -0.039 0.000 2.238 20 E HA -0.242 4.108 4.350 0.000 0.000 0.219 20 E C -0.383 176.205 176.600 -0.019 0.000 1.275 20 E CA 0.678 57.059 56.400 -0.032 0.000 0.714 20 E CB -0.451 29.230 29.700 -0.031 0.000 1.154 20 E HN 0.196 nan 8.360 nan 0.000 0.363 21 R N 0.965 121.458 120.500 -0.012 0.000 2.491 21 R HA 0.117 4.457 4.340 0.000 0.000 0.283 21 R C 0.514 176.821 176.300 0.012 0.000 1.072 21 R CA 0.163 56.265 56.100 0.004 0.000 1.048 21 R CB 0.369 30.677 30.300 0.013 0.000 0.983 21 R HN 0.316 nan 8.270 nan 0.000 0.450 22 Q N 4.181 123.989 119.800 0.013 0.000 2.490 22 Q HA 0.291 4.631 4.340 0.000 0.000 0.226 22 Q C 0.052 176.065 176.000 0.023 0.000 1.132 22 Q CA 0.048 55.857 55.803 0.010 0.000 0.928 22 Q CB 0.391 29.133 28.738 0.007 0.000 1.299 22 Q HN 0.490 nan 8.270 nan 0.000 0.528 23 M N -1.939 117.678 119.600 0.029 0.000 2.773 23 M HA 0.439 4.919 4.480 0.000 0.000 0.270 23 M C -0.693 175.616 176.300 0.014 0.000 1.238 23 M CA -1.067 54.258 55.300 0.041 0.000 0.832 23 M CB 1.676 34.332 32.600 0.093 0.000 1.672 23 M HN 0.055 nan 8.290 nan 0.000 0.480 24 S N 0.652 116.324 115.700 -0.047 0.000 2.515 24 S HA 0.117 4.587 4.470 0.000 0.000 0.285 24 S C 0.285 174.856 174.600 -0.048 0.000 1.265 24 S CA -0.287 57.797 58.200 -0.192 0.000 1.079 24 S CB -0.110 62.673 63.200 -0.695 0.000 0.877 24 S HN 0.639 nan 8.310 nan 0.000 0.493 25 F N 5.642 125.483 119.950 -0.182 0.000 2.259 25 F HA 0.137 4.664 4.527 0.000 0.000 0.298 25 F C 1.784 177.486 175.800 -0.164 0.000 1.088 25 F CA 1.325 59.249 58.000 -0.126 0.000 1.358 25 F CB -0.202 38.721 39.000 -0.128 0.000 1.040 25 F HN 0.646 nan 8.300 nan 0.000 0.505 26 K N -0.763 119.393 120.400 -0.408 0.000 2.103 26 K HA -0.130 4.190 4.320 0.000 0.000 0.204 26 K C 1.913 178.292 176.600 -0.369 0.000 1.052 26 K CA 1.628 57.570 56.287 -0.575 0.000 0.945 26 K CB -0.449 31.616 32.500 -0.726 0.000 0.722 26 K HN 0.472 nan 8.250 nan 0.000 0.443 27 H N -0.461 118.404 119.070 -0.343 0.000 2.423 27 H HA 0.004 4.560 4.556 0.000 0.000 0.297 27 H C 2.065 177.250 175.328 -0.239 0.000 1.075 27 H CA 0.611 56.483 56.048 -0.293 0.000 1.342 27 H CB 0.363 30.070 29.762 -0.092 0.000 1.395 27 H HN 0.089 nan 8.280 nan 0.000 0.530 28 S N 0.601 116.268 115.700 -0.054 0.000 2.371 28 S HA -0.098 4.372 4.470 0.000 0.000 0.224 28 S C 1.874 176.391 174.600 -0.137 0.000 1.029 28 S CA 0.899 59.102 58.200 0.004 0.000 0.978 28 S CB 0.043 63.376 63.200 0.222 0.000 0.833 28 S HN 0.405 nan 8.310 nan 0.000 0.466 29 K N 1.840 122.044 120.400 -0.326 0.000 2.063 29 K HA -0.047 4.273 4.320 0.000 0.000 0.208 29 K C 2.403 178.867 176.600 -0.227 0.000 1.048 29 K CA 1.291 57.391 56.287 -0.311 0.000 0.928 29 K CB -0.374 31.892 32.500 -0.390 0.000 0.713 29 K HN 0.327 nan 8.250 nan 0.000 0.442 30 A N 1.671 124.346 122.820 -0.241 0.000 1.877 30 A HA -0.158 4.162 4.320 0.000 0.000 0.216 30 A C 2.195 179.690 177.584 -0.148 0.000 1.186 30 A CA 1.389 53.314 52.037 -0.186 0.000 0.620 30 A CB -0.622 18.238 19.000 -0.232 0.000 0.822 30 A HN 0.179 nan 8.150 nan 0.000 0.443 31 I N -0.380 120.053 120.570 -0.228 0.000 2.163 31 I HA -0.251 3.919 4.170 0.000 0.000 0.240 31 I C 3.028 178.959 176.117 -0.310 0.000 1.081 31 I CA 1.006 62.106 61.300 -0.334 0.000 1.353 31 I CB -0.488 37.051 38.000 -0.769 0.000 1.054 31 I HN 0.355 nan 8.210 nan 0.000 0.407 32 A N 1.036 123.697 122.820 -0.265 0.000 1.873 32 A HA -0.302 4.018 4.320 0.000 0.000 0.218 32 A C 2.450 179.987 177.584 -0.080 0.000 1.193 32 A CA 2.251 54.267 52.037 -0.035 0.000 0.629 32 A CB -0.862 18.179 19.000 0.068 0.000 0.826 32 A HN 0.388 nan 8.150 nan 0.000 0.447 33 R N -0.508 119.923 120.500 -0.114 0.000 2.096 33 R HA -0.255 4.085 4.340 0.000 0.000 0.240 33 R C 2.125 178.350 176.300 -0.124 0.000 1.139 33 R CA 2.197 58.225 56.100 -0.119 0.000 0.952 33 R CB -0.280 29.934 30.300 -0.145 0.000 0.854 33 R HN 0.539 nan 8.270 nan 0.000 0.436 34 E N 0.814 120.932 120.200 -0.136 0.000 2.107 34 E HA -0.135 4.215 4.350 0.000 0.000 0.191 34 E C 1.841 178.294 176.600 -0.245 0.000 0.982 34 E CA 1.607 57.901 56.400 -0.177 0.000 0.809 34 E CB -0.177 29.442 29.700 -0.134 0.000 0.756 34 E HN 0.671 nan 8.360 nan 0.000 0.459 35 I N -1.925 118.533 120.570 -0.187 0.000 3.728 35 I HA 0.153 4.323 4.170 0.000 0.000 0.307 35 I C 0.883 176.949 176.117 -0.086 0.000 1.276 35 I CA -0.244 60.958 61.300 -0.163 0.000 1.285 35 I CB -0.143 37.822 38.000 -0.059 0.000 1.038 35 I HN -0.158 nan 8.210 nan 0.000 0.445 36 K N 2.184 122.543 120.400 -0.068 0.000 2.448 36 K HA 0.236 4.556 4.320 0.000 0.000 0.278 36 K C 1.161 177.735 176.600 -0.045 0.000 1.009 36 K CA 1.194 57.459 56.287 -0.036 0.000 0.995 36 K CB 0.327 32.809 32.500 -0.031 0.000 0.917 36 K HN 0.492 nan 8.250 nan 0.000 0.481 37 G N 2.790 111.576 108.800 -0.022 0.000 2.241 37 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 37 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 37 G C -0.044 174.837 174.900 -0.031 0.000 0.998 37 G CA 0.291 45.377 45.100 -0.025 0.000 0.621 37 G HN 0.611 nan 8.290 nan 0.000 0.519 38 K N 0.432 120.806 120.400 -0.043 0.000 2.117 38 K HA 0.526 4.846 4.320 0.000 0.000 0.240 38 K C 0.256 176.848 176.600 -0.013 0.000 1.031 38 K CA -0.017 56.245 56.287 -0.041 0.000 0.909 38 K CB 0.461 32.919 32.500 -0.070 0.000 1.097 38 K HN 0.062 nan 8.250 nan 0.000 0.492 39 T N 0.718 115.269 114.554 -0.004 0.000 2.889 39 T HA 0.160 4.510 4.350 0.000 0.000 0.291 39 T C 1.249 175.961 174.700 0.020 0.000 0.995 39 T CA -0.108 61.998 62.100 0.009 0.000 1.092 39 T CB 1.398 70.274 68.868 0.013 0.000 0.954 39 T HN 0.649 nan 8.240 nan 0.000 0.506 40 A N 3.485 126.319 122.820 0.023 0.000 1.927 40 A HA -0.075 4.245 4.320 0.000 0.000 0.220 40 A C 2.398 180.010 177.584 0.047 0.000 1.185 40 A CA 2.366 54.424 52.037 0.036 0.000 0.639 40 A CB -1.290 17.727 19.000 0.028 0.000 0.820 40 A HN 0.925 nan 8.150 nan 0.000 0.451 41 G N -0.887 107.938 108.800 0.041 0.000 2.422 41 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 41 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 41 G C 1.409 176.341 174.900 0.054 0.000 1.140 41 G CA 0.917 46.045 45.100 0.046 0.000 0.775 41 G HN 0.688 nan 8.290 nan 0.000 0.545 42 E N 0.662 120.890 120.200 0.047 0.000 2.072 42 E HA -0.001 4.349 4.350 0.000 0.000 0.191 42 E C 2.941 179.592 176.600 0.085 0.000 0.985 42 E CA 0.695 57.126 56.400 0.052 0.000 0.801 42 E CB -0.190 29.524 29.700 0.022 0.000 0.750 42 E HN 0.384 nan 8.360 nan 0.000 0.452 43 A N 1.227 124.091 122.820 0.073 0.000 1.883 43 A HA -0.186 4.134 4.320 0.000 0.000 0.217 43 A C 2.559 180.242 177.584 0.165 0.000 1.186 43 A CA 1.505 53.610 52.037 0.114 0.000 0.624 43 A CB -0.888 18.167 19.000 0.092 0.000 0.822 43 A HN 0.120 nan 8.150 nan 0.000 0.444 44 V N 0.723 120.708 119.914 0.118 0.000 2.255 44 V HA -0.283 3.837 4.120 0.000 0.000 0.247 44 V C 2.249 178.403 176.094 0.099 0.000 1.051 44 V CA 2.366 64.728 62.300 0.104 0.000 1.018 44 V CB -0.899 30.970 31.823 0.077 0.000 0.641 44 V HN 0.521 nan 8.190 nan 0.000 0.445 45 D N -1.162 119.296 120.400 0.097 0.000 2.123 45 D HA -0.219 4.421 4.640 0.000 0.000 0.196 45 D C 1.928 178.290 176.300 0.104 0.000 0.992 45 D CA 1.785 55.836 54.000 0.084 0.000 0.833 45 D CB -0.297 40.551 40.800 0.079 0.000 0.954 45 D HN 0.591 nan 8.370 nan 0.000 0.455 46 Y N 1.644 121.955 120.300 0.018 0.000 2.070 46 Y HA -0.184 4.366 4.550 0.000 0.000 0.280 46 Y C 2.321 178.231 175.900 0.016 0.000 1.148 46 Y CA 1.410 59.518 58.100 0.013 0.000 1.125 46 Y CB -0.620 37.842 38.460 0.004 0.000 0.975 46 Y HN -0.104 nan 8.280 nan 0.000 0.492 47 L N 0.168 121.403 121.223 0.021 0.000 2.127 47 L HA -0.239 4.101 4.340 0.000 0.000 0.211 47 L C 2.212 179.030 176.870 -0.087 0.000 1.089 47 L CA 1.829 56.623 54.840 -0.075 0.000 0.757 47 L CB -0.570 41.533 42.059 0.072 0.000 0.899 47 L HN 0.390 nan 8.230 nan 0.000 0.434 48 E N -0.068 120.108 120.200 -0.039 0.000 2.216 48 E HA -0.105 4.245 4.350 0.000 0.000 0.192 48 E C 2.247 178.809 176.600 -0.063 0.000 0.988 48 E CA 0.843 57.225 56.400 -0.030 0.000 0.834 48 E CB -0.041 29.659 29.700 -0.001 0.000 0.772 48 E HN 0.491 nan 8.360 nan 0.000 0.479 49 A N 0.933 123.692 122.820 -0.100 0.000 2.016 49 A HA -0.050 4.270 4.320 0.000 0.000 0.217 49 A C 2.398 179.904 177.584 -0.131 0.000 1.162 49 A CA 0.579 52.553 52.037 -0.104 0.000 0.662 49 A CB -0.224 18.719 19.000 -0.095 0.000 0.812 49 A HN 0.077 nan 8.150 nan 0.000 0.450 50 V N 0.331 120.117 119.914 -0.213 0.000 2.283 50 V HA -0.224 3.896 4.120 0.000 0.000 0.243 50 V C 2.392 178.467 176.094 -0.033 0.000 1.039 50 V CA 1.866 64.085 62.300 -0.135 0.000 1.016 50 V CB -0.632 31.026 31.823 -0.275 0.000 0.650 50 V HN 0.567 nan 8.190 nan 0.000 0.449 51 I N 0.248 120.783 120.570 -0.057 0.000 2.264 51 I HA -0.250 3.920 4.170 0.000 0.000 0.248 51 I C 2.571 178.655 176.117 -0.054 0.000 1.111 51 I CA 1.764 63.045 61.300 -0.030 0.000 1.382 51 I CB -0.314 37.675 38.000 -0.018 0.000 1.060 51 I HN 0.362 nan 8.210 nan 0.000 0.418 52 E N 1.029 121.186 120.200 -0.072 0.000 2.274 52 E HA -0.075 4.275 4.350 0.000 0.000 0.194 52 E C 1.454 177.962 176.600 -0.155 0.000 0.996 52 E CA 1.044 57.391 56.400 -0.089 0.000 0.840 52 E CB -0.097 29.561 29.700 -0.071 0.000 0.772 52 E HN 0.458 nan 8.360 nan 0.000 0.491 53 G N 0.131 108.810 108.800 -0.201 0.000 2.141 53 G HA2 -0.212 3.748 3.960 0.000 0.000 0.231 53 G HA3 -0.212 3.748 3.960 0.000 0.000 0.231 53 G C 0.451 175.134 174.900 -0.363 0.000 0.984 53 G CA 0.405 45.219 45.100 -0.476 0.000 0.660 53 G HN 0.359 nan 8.290 nan 0.000 0.525 54 D N -0.596 119.723 120.400 -0.134 0.000 2.367 54 D HA 0.168 4.808 4.640 0.000 0.000 0.207 54 D C 0.932 177.255 176.300 0.039 0.000 1.034 54 D CA 0.729 54.698 54.000 -0.053 0.000 0.861 54 D CB 0.640 41.414 40.800 -0.043 0.000 0.943 54 D HN 0.465 nan 8.370 nan 0.000 0.515 55 Q N 1.147 120.991 119.800 0.074 0.000 2.290 55 Q HA 0.300 4.640 4.340 0.000 0.000 0.269 55 Q C -2.784 173.263 176.000 0.078 0.000 1.016 55 Q CA -1.970 53.865 55.803 0.054 0.000 0.754 55 Q CB 3.136 31.802 28.738 -0.120 0.000 1.247 55 Q HN -0.112 nan 8.270 nan 0.000 0.451 56 P HA 0.197 nan 4.420 nan 0.000 0.284 56 P C -0.865 176.340 177.300 -0.159 0.000 1.258 56 P CA -0.417 62.500 63.100 -0.306 0.000 0.824 56 P CB 1.438 32.937 31.700 -0.335 0.000 1.038 57 V N 4.827 124.592 119.914 -0.249 0.000 2.350 57 V HA 0.235 4.355 4.120 0.000 0.000 0.276 57 V C -2.080 174.016 176.094 0.002 0.000 1.028 57 V CA -2.043 60.255 62.300 -0.003 0.000 0.860 57 V CB 0.993 32.856 31.823 0.067 0.000 0.990 57 V HN 0.525 nan 8.190 nan 0.000 0.453 58 P HA 0.121 nan 4.420 nan 0.000 0.267 58 P C -0.670 176.833 177.300 0.338 0.000 1.205 58 P CA 0.371 63.562 63.100 0.152 0.000 0.765 58 P CB 0.116 31.852 31.700 0.061 0.000 0.828 59 F N 3.387 123.388 119.950 0.084 0.000 2.293 59 F HA 0.249 4.776 4.527 0.000 0.000 0.370 59 F C 1.404 177.297 175.800 0.155 0.000 1.090 59 F CA -0.541 57.503 58.000 0.073 0.000 1.133 59 F CB 1.059 40.124 39.000 0.109 0.000 1.360 59 F HN 0.252 nan 8.300 nan 0.000 0.489 60 K N 1.515 121.894 120.400 -0.035 0.000 2.284 60 K HA -0.051 4.269 4.320 0.000 0.000 0.198 60 K C 1.556 178.064 176.600 -0.153 0.000 1.048 60 K CA 0.449 56.494 56.287 -0.403 0.000 0.987 60 K CB 0.375 32.287 32.500 -0.981 0.000 0.800 60 K HN 0.564 nan 8.250 nan 0.000 0.486 61 Q N -0.068 119.612 119.800 -0.199 0.000 2.481 61 Q HA 0.014 4.354 4.340 0.000 0.000 0.219 61 Q C 0.232 176.038 176.000 -0.323 0.000 0.920 61 Q CA 0.282 55.898 55.803 -0.311 0.000 0.915 61 Q CB 0.696 29.112 28.738 -0.537 0.000 1.057 61 Q HN 0.280 nan 8.270 nan 0.000 0.581 62 H N 1.967 121.009 119.070 -0.047 0.000 2.588 62 H HA 0.152 4.708 4.556 0.000 0.000 0.223 62 H C -0.464 174.923 175.328 0.098 0.000 1.804 62 H CA -0.041 55.988 56.048 -0.031 0.000 1.269 62 H CB -0.017 29.649 29.762 -0.159 0.000 1.670 62 H HN 0.440 nan 8.280 nan 0.000 0.539 63 N N -0.542 118.304 118.700 0.244 0.000 2.200 63 N HA -0.070 4.670 4.740 0.000 0.000 0.224 63 N C -0.060 175.577 175.510 0.211 0.000 1.179 63 N CA -0.381 52.853 53.050 0.307 0.000 0.877 63 N CB 0.076 38.777 38.487 0.357 0.000 1.072 63 N HN 0.046 nan 8.380 nan 0.000 0.519 64 S N -0.402 115.397 115.700 0.165 0.000 2.546 64 S HA 0.424 4.894 4.470 0.000 0.000 0.290 64 S C 1.477 176.138 174.600 0.101 0.000 1.262 64 S CA 0.083 58.351 58.200 0.115 0.000 1.083 64 S CB 0.243 63.499 63.200 0.093 0.000 0.859 64 S HN 0.700 nan 8.310 nan 0.000 0.495 65 G N 1.678 110.520 108.800 0.069 0.000 2.205 65 G HA2 -0.280 3.680 3.960 0.000 0.000 0.261 65 G HA3 -0.280 3.680 3.960 0.000 0.000 0.261 65 G C 0.140 175.066 174.900 0.043 0.000 0.980 65 G CA -0.023 45.103 45.100 0.044 0.000 0.632 65 G HN 1.115 nan 8.290 nan 0.000 0.533 66 V N 1.676 121.639 119.914 0.081 0.000 2.585 66 V HA 0.511 4.631 4.120 0.000 0.000 0.296 66 V C 1.469 177.577 176.094 0.022 0.000 1.035 66 V CA 0.312 62.651 62.300 0.066 0.000 1.084 66 V CB 1.133 33.031 31.823 0.125 0.000 0.953 66 V HN 0.759 nan 8.190 nan 0.000 0.483 67 G N 2.890 111.678 108.800 -0.020 0.000 2.432 67 G HA2 0.318 4.278 3.960 0.000 0.000 0.257 67 G HA3 0.318 4.278 3.960 0.000 0.000 0.257 67 G C -0.229 174.687 174.900 0.027 0.000 1.238 67 G CA -0.411 44.658 45.100 -0.053 0.000 0.838 67 G HN 0.858 nan 8.290 nan 0.000 0.547 68 H N 0.773 119.787 119.070 -0.094 0.000 2.852 68 H HA 0.169 4.725 4.556 0.000 0.000 0.362 68 H C -0.041 175.235 175.328 -0.085 0.000 1.122 68 H CA -0.033 55.947 56.048 -0.112 0.000 1.419 68 H CB 0.833 30.524 29.762 -0.118 0.000 1.401 68 H HN 0.114 nan 8.280 nan 0.000 0.609 69 K N 1.203 121.624 120.400 0.034 0.000 2.471 69 K HA 0.091 4.411 4.320 0.000 0.000 0.252 69 K C 0.721 177.324 176.600 0.005 0.000 0.938 69 K CA -0.386 55.905 56.287 0.006 0.000 0.796 69 K CB 2.090 34.559 32.500 -0.052 0.000 1.161 69 K HN 0.733 nan 8.250 nan 0.000 0.425 70 S N 2.109 117.821 115.700 0.021 0.000 2.382 70 S HA -0.160 4.310 4.470 0.000 0.000 0.228 70 S C 1.315 175.924 174.600 0.015 0.000 1.027 70 S CA 1.046 59.254 58.200 0.014 0.000 0.991 70 S CB -0.086 63.125 63.200 0.018 0.000 0.823 70 S HN 0.571 nan 8.310 nan 0.000 0.469 71 K N 0.821 121.238 120.400 0.028 0.000 2.442 71 K HA 0.149 4.469 4.320 0.000 0.000 0.198 71 K C -0.050 176.572 176.600 0.035 0.000 1.042 71 K CA 0.240 56.548 56.287 0.036 0.000 0.958 71 K CB -0.241 32.291 32.500 0.054 0.000 0.766 71 K HN 0.247 nan 8.250 nan 0.000 0.474 72 V N 2.657 122.585 119.914 0.024 0.000 2.521 72 V HA -0.040 4.080 4.120 0.000 0.000 0.286 72 V C -0.202 175.921 176.094 0.048 0.000 1.034 72 V CA -0.113 62.215 62.300 0.046 0.000 1.045 72 V CB 0.826 32.684 31.823 0.059 0.000 0.974 72 V HN 0.136 nan 8.190 nan 0.000 0.480 73 D N 3.598 124.035 120.400 0.062 0.000 2.233 73 D HA 0.557 5.197 4.640 0.000 0.000 0.240 73 D C 0.869 177.218 176.300 0.081 0.000 1.074 73 D CA 0.767 54.798 54.000 0.051 0.000 0.838 73 D CB 1.301 42.121 40.800 0.034 0.000 1.124 73 D HN 0.790 nan 8.370 nan 0.000 0.475 74 G N 3.339 112.185 108.800 0.077 0.000 2.162 74 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 74 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 74 G C -0.140 174.909 174.900 0.249 0.000 0.976 74 G CA 0.324 45.491 45.100 0.111 0.000 0.655 74 G HN 0.499 nan 8.290 nan 0.000 0.533 75 W N -0.668 120.586 121.300 -0.076 0.000 2.923 75 W HA 0.417 5.077 4.660 0.000 0.000 0.373 75 W C -0.301 176.125 176.519 -0.155 0.000 1.205 75 W CA 0.348 57.633 57.345 -0.101 0.000 1.180 75 W CB 0.653 30.069 29.460 -0.074 0.000 1.477 75 W HN 0.089 nan 8.180 nan 0.000 0.581 76 D N 0.705 120.585 120.400 -0.867 0.000 2.932 76 D HA 0.231 4.871 4.640 0.000 0.000 0.294 76 D C 0.485 176.507 176.300 -0.464 0.000 1.119 76 D CA 0.238 53.769 54.000 -0.782 0.000 0.980 76 D CB -0.614 39.307 40.800 -1.465 0.000 1.361 76 D HN 0.316 nan 8.370 nan 0.000 0.466 77 A N 0.077 122.636 122.820 -0.436 0.000 2.401 77 A HA 0.649 4.969 4.320 0.000 0.000 0.259 77 A C 0.516 178.143 177.584 0.071 0.000 1.103 77 A CA 0.422 52.453 52.037 -0.011 0.000 0.789 77 A CB 0.297 19.375 19.000 0.130 0.000 1.035 77 A HN 0.493 nan 8.150 nan 0.000 0.491 78 G N 1.236 109.932 108.800 -0.173 0.000 2.673 78 G HA2 0.605 4.565 3.960 0.000 0.000 0.292 78 G HA3 0.605 4.565 3.960 0.000 0.000 0.292 78 G C -0.930 173.461 174.900 -0.848 0.000 1.450 78 G CA -0.713 44.110 45.100 -0.463 0.000 0.837 78 G HN 0.813 nan 8.290 nan 0.000 0.505 79 R N -1.373 118.359 120.500 -1.280 0.000 2.962 79 R HA 0.491 4.831 4.340 0.000 0.000 0.256 79 R C -1.284 174.356 176.300 -1.100 0.000 1.199 79 R CA -0.892 54.501 56.100 -1.178 0.000 1.012 79 R CB 1.603 31.257 30.300 -1.076 0.000 1.289 79 R HN 0.512 nan 8.270 nan 0.000 0.462 80 Y N 0.078 120.216 120.300 -0.271 0.000 2.553 80 Y HA 0.300 4.850 4.550 0.000 0.000 0.369 80 Y C -2.106 173.709 175.900 -0.142 0.000 0.964 80 Y CA -2.121 55.871 58.100 -0.181 0.000 1.156 80 Y CB 0.547 38.922 38.460 -0.141 0.000 1.218 80 Y HN 0.216 nan 8.280 nan 0.000 0.630 81 P HA -0.052 nan 4.420 nan 0.000 0.257 81 P C 0.578 177.887 177.300 0.015 0.000 1.359 81 P CA 0.456 63.501 63.100 -0.093 0.000 1.239 81 P CB 0.186 31.776 31.700 -0.183 0.000 1.549 82 E N 2.726 122.956 120.200 0.049 0.000 2.072 82 E HA -0.205 4.145 4.350 0.000 0.000 0.190 82 E C 1.660 178.307 176.600 0.078 0.000 0.982 82 E CA 0.741 57.172 56.400 0.052 0.000 0.803 82 E CB -0.255 29.471 29.700 0.043 0.000 0.755 82 E HN 0.216 nan 8.360 nan 0.000 0.453 83 K N 0.898 121.361 120.400 0.105 0.000 1.978 83 K HA -0.158 4.162 4.320 0.000 0.000 0.214 83 K C 2.333 179.023 176.600 0.151 0.000 1.049 83 K CA 1.547 57.905 56.287 0.119 0.000 0.939 83 K CB -0.436 32.140 32.500 0.127 0.000 0.721 83 K HN 0.203 nan 8.250 nan 0.000 0.441 84 A N 0.619 123.553 122.820 0.190 0.000 1.948 84 A HA -0.185 4.135 4.320 0.000 0.000 0.220 84 A C 2.193 179.942 177.584 0.275 0.000 1.177 84 A CA 2.275 54.464 52.037 0.253 0.000 0.636 84 A CB -0.745 18.398 19.000 0.238 0.000 0.815 84 A HN 0.408 nan 8.150 nan 0.000 0.449 85 S N -0.466 115.311 115.700 0.128 0.000 2.382 85 S HA -0.157 4.313 4.470 0.000 0.000 0.228 85 S C 1.943 176.643 174.600 0.166 0.000 1.027 85 S CA 1.646 59.902 58.200 0.094 0.000 0.991 85 S CB -0.218 62.992 63.200 0.018 0.000 0.823 85 S HN 0.655 nan 8.310 nan 0.000 0.469 86 K N 1.240 121.722 120.400 0.137 0.000 2.057 86 K HA 0.023 4.343 4.320 0.000 0.000 0.206 86 K C 2.399 179.083 176.600 0.140 0.000 1.050 86 K CA 1.119 57.476 56.287 0.116 0.000 0.935 86 K CB -0.296 32.255 32.500 0.084 0.000 0.715 86 K HN 0.327 nan 8.250 nan 0.000 0.439 87 A N 0.811 123.737 122.820 0.176 0.000 1.933 87 A HA -0.138 4.182 4.320 0.000 0.000 0.218 87 A C 1.859 179.512 177.584 0.115 0.000 1.175 87 A CA 1.259 53.374 52.037 0.131 0.000 0.628 87 A CB -0.624 18.453 19.000 0.130 0.000 0.814 87 A HN 0.181 nan 8.150 nan 0.000 0.444 88 F N -0.111 119.865 119.950 0.044 0.000 2.293 88 F HA -0.008 4.519 4.527 0.000 0.000 0.300 88 F C 2.022 177.848 175.800 0.043 0.000 1.086 88 F CA 0.809 58.835 58.000 0.044 0.000 1.375 88 F CB -0.318 38.714 39.000 0.053 0.000 1.045 88 F HN 0.100 nan 8.300 nan 0.000 0.516 89 L N -0.582 120.769 121.223 0.212 0.000 2.093 89 L HA -0.208 4.132 4.340 0.000 0.000 0.208 89 L C 1.944 178.862 176.870 0.081 0.000 1.085 89 L CA 1.130 56.049 54.840 0.131 0.000 0.755 89 L CB -0.567 41.553 42.059 0.102 0.000 0.904 89 L HN 0.018 nan 8.230 nan 0.000 0.435 90 D N -0.025 120.412 120.400 0.062 0.000 2.097 90 D HA -0.188 4.452 4.640 0.000 0.000 0.195 90 D C 2.001 178.307 176.300 0.009 0.000 0.989 90 D CA 0.960 54.977 54.000 0.029 0.000 0.827 90 D CB -0.153 40.657 40.800 0.017 0.000 0.966 90 D HN 0.081 nan 8.370 nan 0.000 0.456 91 L N 0.247 121.458 121.223 -0.020 0.000 2.042 91 L HA -0.115 4.225 4.340 0.000 0.000 0.210 91 L C 2.009 178.879 176.870 -0.000 0.000 1.076 91 L CA 1.463 56.272 54.840 -0.051 0.000 0.749 91 L CB -0.375 41.582 42.059 -0.170 0.000 0.893 91 L HN 0.037 nan 8.230 nan 0.000 0.432 92 L N -0.815 120.430 121.223 0.037 0.000 2.109 92 L HA -0.152 4.188 4.340 0.000 0.000 0.207 92 L C 2.534 179.429 176.870 0.042 0.000 1.086 92 L CA 1.364 56.235 54.840 0.052 0.000 0.760 92 L CB -0.574 41.536 42.059 0.084 0.000 0.910 92 L HN 0.405 nan 8.230 nan 0.000 0.437 93 E N 0.510 120.734 120.200 0.040 0.000 2.110 93 E HA -0.284 4.066 4.350 0.000 0.000 0.193 93 E C 1.888 178.505 176.600 0.028 0.000 0.988 93 E CA 1.647 58.067 56.400 0.035 0.000 0.804 93 E CB 0.057 29.776 29.700 0.032 0.000 0.745 93 E HN 0.430 nan 8.360 nan 0.000 0.458 94 N N 0.036 118.749 118.700 0.022 0.000 2.109 94 N HA -0.116 4.624 4.740 0.000 0.000 0.188 94 N C 1.690 177.216 175.510 0.025 0.000 1.034 94 N CA 1.838 54.900 53.050 0.019 0.000 0.846 94 N CB -0.280 38.214 38.487 0.012 0.000 1.010 94 N HN 0.226 nan 8.380 nan 0.000 0.425 95 A N 0.284 123.118 122.820 0.024 0.000 1.859 95 A HA -0.139 4.181 4.320 0.000 0.000 0.217 95 A C 2.392 179.987 177.584 0.018 0.000 1.198 95 A CA 2.043 54.091 52.037 0.019 0.000 0.629 95 A CB -1.241 17.769 19.000 0.016 0.000 0.830 95 A HN 0.195 nan 8.150 nan 0.000 0.446 96 V N 0.004 119.933 119.914 0.025 0.000 2.469 96 V HA -0.220 3.900 4.120 0.000 0.000 0.251 96 V C 2.707 178.833 176.094 0.054 0.000 1.064 96 V CA 2.000 64.320 62.300 0.034 0.000 1.066 96 V CB -1.444 30.402 31.823 0.039 0.000 0.667 96 V HN 0.670 nan 8.190 nan 0.000 0.461 97 G N -0.264 108.566 108.800 0.050 0.000 2.394 97 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 97 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 97 G C 1.370 176.324 174.900 0.090 0.000 1.165 97 G CA 0.915 46.050 45.100 0.059 0.000 0.784 97 G HN 0.609 nan 8.290 nan 0.000 0.535 98 N N 1.000 119.747 118.700 0.079 0.000 2.058 98 N HA -0.099 4.641 4.740 0.000 0.000 0.191 98 N C 2.621 178.228 175.510 0.161 0.000 1.037 98 N CA 0.890 54.008 53.050 0.113 0.000 0.848 98 N CB -0.197 38.332 38.487 0.069 0.000 1.021 98 N HN 0.325 nan 8.380 nan 0.000 0.422 99 A N 1.744 124.627 122.820 0.105 0.000 1.903 99 A HA -0.240 4.080 4.320 0.000 0.000 0.219 99 A C 1.732 179.499 177.584 0.305 0.000 1.191 99 A CA 1.875 53.996 52.037 0.142 0.000 0.638 99 A CB -0.486 18.518 19.000 0.006 0.000 0.823 99 A HN 0.221 nan 8.150 nan 0.000 0.451 100 D N -1.711 118.811 120.400 0.202 0.000 2.144 100 D HA -0.124 4.516 4.640 0.000 0.000 0.200 100 D C 1.629 178.037 176.300 0.180 0.000 0.978 100 D CA 1.583 55.690 54.000 0.177 0.000 0.833 100 D CB -0.506 40.370 40.800 0.128 0.000 0.961 100 D HN 0.687 nan 8.370 nan 0.000 0.470 101 H N 0.664 119.788 119.070 0.090 0.000 2.567 101 H HA 0.042 4.598 4.556 0.000 0.000 0.276 101 H C 1.219 176.588 175.328 0.068 0.000 1.016 101 H CA 1.058 57.145 56.048 0.064 0.000 1.186 101 H CB 0.123 29.918 29.762 0.054 0.000 1.351 101 H HN 0.129 nan 8.280 nan 0.000 0.605 102 Q N -1.657 118.196 119.800 0.088 0.000 2.217 102 Q HA 0.227 4.567 4.340 0.000 0.000 0.217 102 Q C 1.079 176.978 176.000 -0.169 0.000 0.844 102 Q CA 0.288 56.099 55.803 0.014 0.000 0.957 102 Q CB 1.287 30.211 28.738 0.310 0.000 1.127 102 Q HN 0.597 nan 8.270 nan 0.000 0.503 103 G N 0.363 109.104 108.800 -0.098 0.000 2.232 103 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 103 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 103 G C 0.008 174.802 174.900 -0.178 0.000 0.996 103 G CA -0.344 44.641 45.100 -0.192 0.000 0.626 103 G HN 0.220 nan 8.290 nan 0.000 0.509 104 F N 1.269 121.218 119.950 -0.002 0.000 2.373 104 F HA 0.558 5.085 4.527 0.000 0.000 0.302 104 F C 0.858 176.664 175.800 0.011 0.000 1.247 104 F CA -0.103 57.899 58.000 0.004 0.000 1.169 104 F CB 0.339 39.343 39.000 0.007 0.000 1.309 104 F HN -0.025 nan 8.300 nan 0.000 0.537 105 D N 0.107 120.656 120.400 0.248 0.000 2.485 105 D HA 0.245 4.885 4.640 0.000 0.000 0.221 105 D C 1.043 177.416 176.300 0.121 0.000 1.112 105 D CA -0.114 53.969 54.000 0.137 0.000 0.911 105 D CB 0.741 41.599 40.800 0.096 0.000 1.019 105 D HN 0.543 nan 8.370 nan 0.000 0.516 106 G N 3.131 111.997 108.800 0.110 0.000 2.672 106 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 106 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 106 G C 1.154 176.079 174.900 0.042 0.000 1.238 106 G CA 0.834 45.973 45.100 0.064 0.000 0.791 106 G HN 0.608 nan 8.290 nan 0.000 0.606 107 E N 0.699 120.926 120.200 0.046 0.000 2.187 107 E HA -0.171 4.179 4.350 0.000 0.000 0.199 107 E C 2.688 179.308 176.600 0.034 0.000 1.004 107 E CA 0.927 57.351 56.400 0.039 0.000 0.813 107 E CB -0.248 29.476 29.700 0.041 0.000 0.736 107 E HN 0.460 nan 8.360 nan 0.000 0.468 108 A N 0.555 123.398 122.820 0.039 0.000 2.208 108 A HA 0.054 4.374 4.320 0.000 0.000 0.209 108 A C 1.185 178.785 177.584 0.026 0.000 1.161 108 A CA 0.037 52.095 52.037 0.034 0.000 0.782 108 A CB -0.167 18.858 19.000 0.042 0.000 0.816 108 A HN 0.100 nan 8.150 nan 0.000 0.477 109 M N 0.589 120.199 119.600 0.016 0.000 2.240 109 M HA 0.125 4.605 4.480 0.000 0.000 0.333 109 M C -0.060 176.235 176.300 -0.009 0.000 1.110 109 M CA 0.372 55.666 55.300 -0.009 0.000 1.173 109 M CB 0.791 33.355 32.600 -0.060 0.000 1.458 109 M HN 0.147 nan 8.290 nan 0.000 0.458 110 T N 3.144 117.690 114.554 -0.013 0.000 2.909 110 T HA 0.411 4.761 4.350 0.000 0.000 0.286 110 T C 0.209 174.906 174.700 -0.005 0.000 1.002 110 T CA -0.512 61.585 62.100 -0.006 0.000 1.074 110 T CB 0.448 69.314 68.868 -0.003 0.000 0.984 110 T HN 0.435 nan 8.240 nan 0.000 0.495 111 I N 3.572 124.145 120.570 0.006 0.000 2.293 111 I HA 0.118 4.288 4.170 0.000 0.000 0.299 111 I C 1.714 177.850 176.117 0.033 0.000 1.153 111 I CA -0.082 61.230 61.300 0.020 0.000 1.302 111 I CB 0.301 38.315 38.000 0.023 0.000 1.460 111 I HN 0.699 nan 8.210 nan 0.000 0.552 112 K N 4.996 125.423 120.400 0.044 0.000 2.057 112 K HA -0.085 4.235 4.320 0.000 0.000 0.206 112 K C 0.619 177.309 176.600 0.150 0.000 1.050 112 K CA 1.238 57.566 56.287 0.067 0.000 0.935 112 K CB 0.299 32.827 32.500 0.047 0.000 0.715 112 K HN 0.554 nan 8.250 nan 0.000 0.439 113 H N -0.866 118.222 119.070 0.030 0.000 2.865 113 H HA 0.367 4.923 4.556 0.000 0.000 0.362 113 H C -2.100 173.275 175.328 0.079 0.000 1.114 113 H CA -0.771 55.310 56.048 0.055 0.000 1.208 113 H CB 2.160 31.965 29.762 0.071 0.000 1.727 113 H HN -0.040 nan 8.280 nan 0.000 0.534 114 V N 3.963 123.643 119.914 -0.390 0.000 2.737 114 V HA 0.718 4.838 4.120 0.000 0.000 0.298 114 V C -1.798 174.124 176.094 -0.287 0.000 1.163 114 V CA 0.148 62.301 62.300 -0.245 0.000 0.925 114 V CB 1.157 32.975 31.823 -0.008 0.000 1.037 114 V HN 0.980 nan 8.190 nan 0.000 0.433 115 A N 5.185 127.877 122.820 -0.213 0.000 2.547 115 A HA 1.018 5.338 4.320 0.000 0.000 0.297 115 A C -0.586 176.997 177.584 -0.002 0.000 1.056 115 A CA -0.078 51.888 52.037 -0.118 0.000 0.688 115 A CB 1.917 20.854 19.000 -0.106 0.000 1.282 115 A HN 2.183 nan 8.150 nan 0.000 0.400 116 A N 1.161 123.950 122.820 -0.051 0.000 2.325 116 A HA 0.828 5.148 4.320 0.000 0.000 0.333 116 A C -0.853 176.765 177.584 0.056 0.000 1.155 116 A CA -0.377 51.730 52.037 0.116 0.000 0.814 116 A CB 0.513 19.620 19.000 0.180 0.000 1.206 116 A HN 0.984 nan 8.150 nan 0.000 0.482 117 H N 0.290 119.538 119.070 0.297 0.000 2.782 117 H HA 0.393 4.949 4.556 0.000 0.000 0.347 117 H C -0.563 174.640 175.328 -0.208 0.000 1.038 117 H CA -0.582 55.546 56.048 0.134 0.000 1.255 117 H CB 1.593 31.365 29.762 0.015 0.000 1.623 117 H HN 0.671 nan 8.280 nan 0.000 0.525 118 K N 2.753 122.714 120.400 -0.732 0.000 2.338 118 K HA 0.174 4.494 4.320 0.000 0.000 0.290 118 K C -0.049 176.345 176.600 -0.344 0.000 1.069 118 K CA -0.103 55.691 56.287 -0.822 0.000 0.941 118 K CB 0.361 32.072 32.500 -1.316 0.000 1.023 118 K HN 0.455 nan 8.250 nan 0.000 0.477 119 V N 3.180 122.970 119.914 -0.207 0.000 3.649 119 V HA 0.239 4.359 4.120 0.000 0.000 0.275 119 V C 0.815 176.840 176.094 -0.114 0.000 1.281 119 V CA 0.659 62.882 62.300 -0.127 0.000 1.143 119 V CB -0.230 31.540 31.823 -0.089 0.000 0.892 119 V HN 1.054 nan 8.190 nan 0.000 0.441 120 G N -0.080 108.639 108.800 -0.136 0.000 2.356 120 G HA2 0.255 4.215 3.960 0.000 0.000 0.288 120 G HA3 0.255 4.215 3.960 0.000 0.000 0.288 120 G C -1.655 173.188 174.900 -0.096 0.000 1.302 120 G CA -0.764 44.275 45.100 -0.101 0.000 0.887 120 G HN 0.130 nan 8.290 nan 0.000 0.521 121 E N -0.261 119.898 120.200 -0.069 0.000 2.292 121 E HA 0.371 4.721 4.350 0.000 0.000 0.272 121 E C -0.800 175.780 176.600 -0.034 0.000 0.881 121 E CA -0.707 55.659 56.400 -0.057 0.000 0.754 121 E CB 2.737 32.404 29.700 -0.055 0.000 1.201 121 E HN 0.529 nan 8.360 nan 0.000 0.425 122 Q N 3.055 122.840 119.800 -0.025 0.000 2.337 122 Q HA 0.087 4.427 4.340 0.000 0.000 0.255 122 Q C -0.659 175.344 176.000 0.006 0.000 0.997 122 Q CA -0.176 55.623 55.803 -0.007 0.000 0.925 122 Q CB 0.633 29.371 28.738 0.000 0.000 1.212 122 Q HN 0.425 nan 8.270 nan 0.000 0.436 123 Q N 1.994 121.801 119.800 0.011 0.000 2.332 123 Q HA 0.384 4.724 4.340 0.000 0.000 0.263 123 Q C -0.178 175.856 176.000 0.056 0.000 0.979 123 Q CA 0.122 55.942 55.803 0.027 0.000 0.885 123 Q CB 1.235 29.985 28.738 0.020 0.000 1.218 123 Q HN 0.756 nan 8.270 nan 0.000 0.405 124 G N 1.362 110.218 108.800 0.094 0.000 2.605 124 G HA2 0.665 4.625 3.960 0.000 0.000 0.296 124 G HA3 0.665 4.625 3.960 0.000 0.000 0.296 124 G C -1.427 173.570 174.900 0.162 0.000 1.304 124 G CA -0.604 44.584 45.100 0.148 0.000 0.941 124 G HN 0.375 nan 8.290 nan 0.000 0.475 125 R N -0.332 120.244 120.500 0.126 0.000 2.538 125 R HA 0.561 4.901 4.340 0.000 0.000 0.292 125 R C -1.010 175.284 176.300 -0.011 0.000 1.008 125 R CA -0.861 55.286 56.100 0.079 0.000 0.896 125 R CB 1.686 32.006 30.300 0.033 0.000 1.187 125 R HN 0.484 nan 8.270 nan 0.000 0.440 126 K N 4.761 125.139 120.400 -0.037 0.000 2.339 126 K HA 0.537 4.857 4.320 0.000 0.000 0.264 126 K C -2.605 173.897 176.600 -0.162 0.000 0.986 126 K CA -2.172 53.956 56.287 -0.264 0.000 0.866 126 K CB 1.441 33.601 32.500 -0.566 0.000 1.103 126 K HN 0.265 nan 8.250 nan 0.000 0.441 127 P HA 0.091 nan 4.420 nan 0.000 0.264 127 P C -0.728 176.513 177.300 -0.097 0.000 1.193 127 P CA -0.067 62.972 63.100 -0.102 0.000 0.763 127 P CB 0.638 32.279 31.700 -0.098 0.000 0.810 128 R N 1.814 122.282 120.500 -0.054 0.000 2.960 128 R HA 0.761 5.101 4.340 0.000 0.000 0.249 128 R C -0.115 176.170 176.300 -0.026 0.000 1.192 128 R CA -1.164 54.914 56.100 -0.037 0.000 1.035 128 R CB 0.948 31.242 30.300 -0.010 0.000 1.234 128 R HN 0.433 nan 8.270 nan 0.000 0.493 129 A N 0.889 123.699 122.820 -0.016 0.000 2.346 129 A HA 0.356 4.676 4.320 0.000 0.000 0.252 129 A C 0.480 178.060 177.584 -0.007 0.000 1.089 129 A CA -0.071 51.959 52.037 -0.012 0.000 0.797 129 A CB 0.040 19.036 19.000 -0.006 0.000 1.047 129 A HN 0.785 nan 8.150 nan 0.000 0.494 130 M N -0.894 118.702 119.600 -0.007 0.000 2.872 130 M HA -0.190 4.290 4.480 0.000 0.000 0.200 130 M C 0.961 177.258 176.300 -0.005 0.000 0.582 130 M CA 1.444 56.742 55.300 -0.004 0.000 0.706 130 M CB -2.769 29.831 32.600 -0.000 0.000 2.560 130 M HN 2.484 nan 8.290 nan 0.000 0.476 131 G N 0.608 109.402 108.800 -0.009 0.000 2.147 131 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 131 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 131 G C 0.091 174.986 174.900 -0.008 0.000 1.005 131 G CA 0.807 45.901 45.100 -0.009 0.000 0.713 131 G HN 0.876 nan 8.290 nan 0.000 0.515 132 R N -0.154 120.341 120.500 -0.007 0.000 2.873 132 R HA 0.869 5.209 4.340 0.000 0.000 0.264 132 R C -0.406 175.890 176.300 -0.006 0.000 1.026 132 R CA 0.010 56.108 56.100 -0.003 0.000 1.002 132 R CB 1.710 32.011 30.300 0.003 0.000 1.174 132 R HN 0.905 nan 8.270 nan 0.000 0.488 133 A N 0.969 123.790 122.820 0.001 0.000 2.454 133 A HA 0.644 4.964 4.320 0.000 0.000 0.302 133 A C -1.127 176.471 177.584 0.025 0.000 1.079 133 A CA -0.546 51.492 52.037 0.001 0.000 0.731 133 A CB 1.806 20.802 19.000 -0.006 0.000 1.299 133 A HN 0.901 nan 8.150 nan 0.000 0.413 134 S N 0.028 115.756 115.700 0.046 0.000 2.661 134 S HA 0.847 5.317 4.470 0.000 0.000 0.285 134 S C 0.073 174.751 174.600 0.129 0.000 1.138 134 S CA -0.178 58.071 58.200 0.081 0.000 0.855 134 S CB 1.180 64.436 63.200 0.094 0.000 1.136 134 S HN 2.212 nan 8.310 nan 0.000 0.484 135 A N 0.855 123.751 122.820 0.128 0.000 2.483 135 A HA 0.432 4.752 4.320 0.000 0.000 0.238 135 A C -0.363 177.392 177.584 0.284 0.000 1.070 135 A CA -0.236 51.892 52.037 0.151 0.000 0.770 135 A CB -0.113 18.936 19.000 0.081 0.000 1.008 135 A HN 1.000 nan 8.150 nan 0.000 0.497 136 W N 3.776 125.073 121.300 -0.005 0.000 1.752 136 W HA 0.186 4.846 4.660 0.000 0.000 0.308 136 W C -1.276 175.239 176.519 -0.007 0.000 0.978 136 W CA -0.774 56.568 57.345 -0.004 0.000 1.401 136 W CB 0.638 30.097 29.460 -0.002 0.000 1.522 136 W HN 0.836 nan 8.180 nan 0.000 0.359 137 N N 1.238 119.913 118.700 -0.043 0.000 2.476 137 N HA 0.471 5.211 4.740 0.000 0.000 0.276 137 N C -0.594 174.850 175.510 -0.109 0.000 1.204 137 N CA -0.245 52.778 53.050 -0.046 0.000 0.974 137 N CB 1.657 40.123 38.487 -0.035 0.000 1.204 137 N HN -0.066 nan 8.380 nan 0.000 0.543 138 S N 0.718 116.380 115.700 -0.063 0.000 2.519 138 S HA 0.523 4.993 4.470 0.000 0.000 0.309 138 S C -2.670 171.893 174.600 -0.062 0.000 1.100 138 S CA -1.108 57.051 58.200 -0.067 0.000 1.059 138 S CB 2.123 65.305 63.200 -0.030 0.000 1.008 138 S HN 0.325 nan 8.310 nan 0.000 0.478 139 P HA 0.272 nan 4.420 nan 0.000 0.275 139 P C -0.991 176.277 177.300 -0.053 0.000 1.228 139 P CA -0.436 62.621 63.100 -0.072 0.000 0.786 139 P CB 0.401 32.069 31.700 -0.053 0.000 0.927 140 Q N 0.879 120.633 119.800 -0.076 0.000 2.333 140 Q HA 0.507 4.847 4.340 0.000 0.000 0.268 140 Q C -1.101 174.859 176.000 -0.067 0.000 1.007 140 Q CA -0.833 54.937 55.803 -0.056 0.000 0.810 140 Q CB 1.881 30.584 28.738 -0.057 0.000 1.264 140 Q HN 0.176 nan 8.270 nan 0.000 0.452 141 V N 2.090 121.996 119.914 -0.013 0.000 2.628 141 V HA 0.398 4.518 4.120 0.000 0.000 0.306 141 V C -0.650 175.451 176.094 0.013 0.000 1.045 141 V CA -0.744 61.571 62.300 0.025 0.000 0.905 141 V CB 2.153 34.065 31.823 0.148 0.000 0.997 141 V HN 0.687 nan 8.190 nan 0.000 0.436 142 D N 1.475 121.891 120.400 0.027 0.000 2.269 142 D HA 0.747 5.387 4.640 0.000 0.000 0.244 142 D C -1.118 175.209 176.300 0.044 0.000 0.992 142 D CA -0.024 53.972 54.000 -0.006 0.000 0.894 142 D CB 2.227 43.004 40.800 -0.039 0.000 1.248 142 D HN 0.443 nan 8.370 nan 0.000 0.468 143 V N 1.108 120.999 119.914 -0.040 0.000 2.891 143 V HA 0.416 4.536 4.120 0.000 0.000 0.304 143 V C -1.599 174.432 176.094 -0.105 0.000 1.171 143 V CA -0.639 61.635 62.300 -0.044 0.000 0.943 143 V CB 1.872 33.574 31.823 -0.201 0.000 1.037 143 V HN 0.644 nan 8.190 nan 0.000 0.427 144 E N 5.929 126.094 120.200 -0.058 0.000 2.222 144 E HA 0.788 5.138 4.350 0.000 0.000 0.267 144 E C -1.424 175.184 176.600 0.013 0.000 0.963 144 E CA -1.032 55.331 56.400 -0.061 0.000 0.837 144 E CB 2.818 32.478 29.700 -0.067 0.000 1.183 144 E HN 0.529 nan 8.360 nan 0.000 0.403 145 L N 1.843 123.151 121.223 0.141 0.000 2.526 145 L HA 0.487 4.827 4.340 0.000 0.000 0.263 145 L C -1.921 175.056 176.870 0.179 0.000 0.943 145 L CA -0.508 54.400 54.840 0.113 0.000 0.859 145 L CB 1.883 43.972 42.059 0.049 0.000 1.313 145 L HN 0.734 nan 8.230 nan 0.000 0.406 146 I N 6.019 126.676 120.570 0.145 0.000 2.439 146 I HA 0.384 4.554 4.170 0.000 0.000 0.283 146 I C -0.671 175.457 176.117 0.019 0.000 1.023 146 I CA -0.498 60.849 61.300 0.079 0.000 1.100 146 I CB 1.595 39.664 38.000 0.115 0.000 1.238 146 I HN 0.459 nan 8.210 nan 0.000 0.445 147 L N 5.840 127.033 121.223 -0.050 0.000 2.399 147 L HA 0.528 4.868 4.340 0.000 0.000 0.266 147 L C 0.064 176.853 176.870 -0.135 0.000 1.114 147 L CA -0.200 54.590 54.840 -0.084 0.000 0.804 147 L CB 1.233 43.219 42.059 -0.122 0.000 1.146 147 L HN 0.608 nan 8.230 nan 0.000 0.451 148 E N 1.200 121.336 120.200 -0.106 0.000 2.331 148 E HA 0.236 4.586 4.350 0.000 0.000 0.275 148 E C -1.300 175.261 176.600 -0.064 0.000 0.895 148 E CA -0.722 55.618 56.400 -0.099 0.000 0.753 148 E CB 1.749 31.422 29.700 -0.044 0.000 1.216 148 E HN 0.529 nan 8.360 nan 0.000 0.434 149 E N 3.512 123.692 120.200 -0.033 0.000 2.414 149 E HA 0.101 4.451 4.350 0.000 0.000 0.263 149 E C -2.002 174.616 176.600 0.031 0.000 1.000 149 E CA -1.209 55.216 56.400 0.041 0.000 0.914 149 E CB 0.379 30.157 29.700 0.129 0.000 0.948 149 E HN 0.335 nan 8.360 nan 0.000 0.444 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.114 63.100 0.024 0.000 0.800 150 P CB 0.000 31.715 31.700 0.025 0.000 0.726