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 1ouf_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.578 176.600 -0.036 0.000 0.988 1 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 1 K CB 0.000 32.369 32.500 -0.218 0.000 1.064 2 V N 4.747 124.633 119.914 -0.047 0.000 2.311 2 V HA 0.389 4.512 4.120 0.004 0.000 0.275 2 V C -0.249 175.865 176.094 0.032 0.000 1.022 2 V CA -0.553 61.777 62.300 0.051 0.000 0.830 2 V CB 0.103 31.952 31.823 0.044 0.000 1.012 2 V HN 0.558 nan 8.190 nan 0.000 0.452 3 F N 2.468 122.424 119.950 0.011 0.000 2.450 3 F HA 0.242 4.771 4.527 0.003 0.000 0.339 3 F C 1.177 176.943 175.800 -0.056 0.000 1.146 3 F CA 0.152 58.121 58.000 -0.051 0.000 1.267 3 F CB 0.641 39.561 39.000 -0.135 0.000 1.178 3 F HN 0.452 nan 8.300 nan 0.000 0.585 4 E N 1.829 122.096 120.200 0.111 0.000 2.277 4 E HA 0.164 4.517 4.350 0.004 0.000 0.274 4 E C 0.952 177.504 176.600 -0.081 0.000 1.022 4 E CA -0.585 55.839 56.400 0.039 0.000 0.853 4 E CB 1.358 31.070 29.700 0.021 0.000 1.086 4 E HN 0.559 nan 8.360 nan 0.000 0.397 5 R N 1.715 122.133 120.500 -0.136 0.000 2.154 5 R HA -0.266 4.077 4.340 0.004 0.000 0.236 5 R C 1.804 177.993 176.300 -0.186 0.000 1.121 5 R CA 2.578 58.514 56.100 -0.274 0.000 0.915 5 R CB -0.549 29.736 30.300 -0.025 0.000 0.856 5 R HN 0.680 nan 8.270 nan 0.000 0.431 6 c N 0.425 118.984 118.600 -0.068 0.000 2.422 6 c HA -0.037 4.535 4.570 0.004 0.000 0.279 6 c C 2.545 176.617 174.090 -0.031 0.000 1.305 6 c CA 0.748 57.054 56.329 -0.038 0.000 1.757 6 c CB -0.942 41.562 42.510 -0.010 0.000 1.962 6 c HN 0.667 nan 8.230 nan 0.000 0.499 7 E N 0.753 120.949 120.200 -0.007 0.000 2.058 7 E HA -0.251 4.102 4.350 0.004 0.000 0.194 7 E C 2.065 178.700 176.600 0.057 0.000 0.997 7 E CA 1.246 57.681 56.400 0.058 0.000 0.801 7 E CB -0.216 29.555 29.700 0.117 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.450 8 L N 0.926 122.124 121.223 -0.041 0.000 2.046 8 L HA -0.096 4.246 4.340 0.004 0.000 0.208 8 L C 2.289 179.019 176.870 -0.233 0.000 1.077 8 L CA 2.174 56.818 54.840 -0.327 0.000 0.747 8 L CB -0.739 40.952 42.059 -0.613 0.000 0.896 8 L HN 0.196 nan 8.230 nan 0.000 0.432 9 A N -0.288 122.440 122.820 -0.154 0.000 1.883 9 A HA -0.243 4.080 4.320 0.004 0.000 0.217 9 A C 2.435 179.989 177.584 -0.050 0.000 1.186 9 A CA 1.995 53.987 52.037 -0.075 0.000 0.624 9 A CB -0.580 18.402 19.000 -0.031 0.000 0.822 9 A HN 0.516 nan 8.150 nan 0.000 0.444 10 R N -1.141 119.337 120.500 -0.036 0.000 2.092 10 R HA -0.072 4.271 4.340 0.004 0.000 0.231 10 R C 2.277 178.560 176.300 -0.028 0.000 1.119 10 R CA 1.697 57.786 56.100 -0.019 0.000 0.970 10 R CB -0.691 29.607 30.300 -0.003 0.000 0.864 10 R HN 0.549 nan 8.270 nan 0.000 0.440 11 T N 1.749 116.278 114.554 -0.041 0.000 2.708 11 T HA -0.079 4.274 4.350 0.004 0.000 0.266 11 T C 1.913 176.557 174.700 -0.093 0.000 1.037 11 T CA 1.009 63.080 62.100 -0.049 0.000 1.146 11 T CB -0.147 68.695 68.868 -0.042 0.000 0.865 11 T HN 0.123 nan 8.240 nan 0.000 0.435 12 L N 0.610 121.753 121.223 -0.134 0.000 2.046 12 L HA -0.114 4.229 4.340 0.004 0.000 0.208 12 L C 2.705 179.506 176.870 -0.114 0.000 1.077 12 L CA 1.398 56.147 54.840 -0.152 0.000 0.747 12 L CB -0.475 41.493 42.059 -0.151 0.000 0.896 12 L HN 0.232 nan 8.230 nan 0.000 0.432 13 K N 0.407 120.770 120.400 -0.062 0.000 2.057 13 K HA -0.231 4.092 4.320 0.004 0.000 0.207 13 K C 2.319 178.899 176.600 -0.034 0.000 1.049 13 K CA 1.347 57.616 56.287 -0.030 0.000 0.931 13 K CB -0.025 32.472 32.500 -0.005 0.000 0.714 13 K HN 0.070 nan 8.250 nan 0.000 0.440 14 R N 0.388 120.866 120.500 -0.037 0.000 2.120 14 R HA -0.038 4.304 4.340 0.004 0.000 0.234 14 R C 1.700 177.973 176.300 -0.046 0.000 1.123 14 R CA 1.054 57.136 56.100 -0.030 0.000 0.975 14 R CB -0.044 30.243 30.300 -0.022 0.000 0.866 14 R HN 0.220 nan 8.270 nan 0.000 0.446 15 L N -0.285 120.893 121.223 -0.076 0.000 2.599 15 L HA 0.205 4.547 4.340 0.004 0.000 0.230 15 L C 0.893 177.686 176.870 -0.127 0.000 1.141 15 L CA 0.436 55.213 54.840 -0.104 0.000 0.877 15 L CB 0.325 42.302 42.059 -0.138 0.000 1.009 15 L HN 0.510 nan 8.230 nan 0.000 0.447 16 G N -0.340 108.407 108.800 -0.088 0.000 2.182 16 G HA2 -0.276 3.687 3.960 0.004 0.000 0.248 16 G HA3 -0.276 3.687 3.960 0.004 0.000 0.248 16 G C 0.753 175.615 174.900 -0.063 0.000 1.042 16 G CA 0.188 45.258 45.100 -0.050 0.000 0.775 16 G HN 0.132 nan 8.290 nan 0.000 0.501 17 M N -0.021 119.492 119.600 -0.144 0.000 2.476 17 M HA 0.128 4.611 4.480 0.004 0.000 0.262 17 M C 0.935 177.299 176.300 0.106 0.000 1.111 17 M CA 0.257 55.422 55.300 -0.224 0.000 1.127 17 M CB -0.550 31.679 32.600 -0.618 0.000 1.376 17 M HN 0.280 nan 8.290 nan 0.000 0.465 18 D N 1.142 121.606 120.400 0.107 0.000 2.389 18 D HA 0.290 4.933 4.640 0.004 0.000 0.263 18 D C 1.201 177.610 176.300 0.182 0.000 1.255 18 D CA 1.373 55.474 54.000 0.169 0.000 0.914 18 D CB 0.128 40.989 40.800 0.102 0.000 1.116 18 D HN 0.571 nan 8.370 nan 0.000 0.502 19 G N 3.617 112.549 108.800 0.220 0.000 2.159 19 G HA2 -0.338 3.625 3.960 0.004 0.000 0.256 19 G HA3 -0.338 3.625 3.960 0.004 0.000 0.256 19 G C 0.287 175.281 174.900 0.157 0.000 0.977 19 G CA 0.155 45.343 45.100 0.146 0.000 0.652 19 G HN 0.600 nan 8.290 nan 0.000 0.531 20 Y N 2.617 123.026 120.300 0.181 0.000 2.745 20 Y HA 0.334 4.886 4.550 0.004 0.000 0.335 20 Y C 1.487 177.472 175.900 0.141 0.000 1.212 20 Y CA 0.472 58.666 58.100 0.156 0.000 1.535 20 Y CB 0.289 38.849 38.460 0.166 0.000 1.220 20 Y HN 0.350 nan 8.280 nan 0.000 0.531 21 R N 4.111 124.321 120.500 -0.485 0.000 3.516 21 R HA -0.211 4.132 4.340 0.004 0.000 0.271 21 R C 1.017 177.230 176.300 -0.146 0.000 1.098 21 R CA 0.964 56.866 56.100 -0.330 0.000 0.732 21 R CB -2.194 27.917 30.300 -0.315 0.000 1.152 21 R HN 1.418 nan 8.270 nan 0.000 0.455 22 G N -0.622 108.122 108.800 -0.094 0.000 2.159 22 G HA2 -0.327 3.635 3.960 0.004 0.000 0.256 22 G HA3 -0.327 3.635 3.960 0.004 0.000 0.256 22 G C 0.250 175.110 174.900 -0.066 0.000 0.977 22 G CA 0.337 45.398 45.100 -0.064 0.000 0.652 22 G HN 0.415 nan 8.290 nan 0.000 0.531 23 I N 2.601 123.141 120.570 -0.051 0.000 2.304 23 I HA 0.406 4.578 4.170 0.004 0.000 0.291 23 I C 1.158 177.271 176.117 -0.007 0.000 1.018 23 I CA -0.248 60.951 61.300 -0.169 0.000 1.260 23 I CB 1.461 39.159 38.000 -0.504 0.000 1.390 23 I HN 0.311 nan 8.210 nan 0.000 0.475 24 S N 5.541 121.235 115.700 -0.010 0.000 2.584 24 S HA 0.081 4.553 4.470 0.004 0.000 0.270 24 S C 1.021 175.733 174.600 0.186 0.000 1.346 24 S CA -0.656 57.601 58.200 0.095 0.000 1.018 24 S CB 1.143 64.389 63.200 0.078 0.000 0.899 24 S HN 0.625 nan 8.310 nan 0.000 0.542 25 L N 2.366 123.733 121.223 0.239 0.000 2.042 25 L HA -0.015 4.328 4.340 0.004 0.000 0.210 25 L C 2.613 179.628 176.870 0.241 0.000 1.076 25 L CA 2.474 57.486 54.840 0.286 0.000 0.749 25 L CB -1.585 40.576 42.059 0.170 0.000 0.893 25 L HN 0.958 nan 8.230 nan 0.000 0.432 26 A N -0.763 122.168 122.820 0.184 0.000 2.024 26 A HA -0.215 4.108 4.320 0.004 0.000 0.220 26 A C 2.118 179.806 177.584 0.174 0.000 1.164 26 A CA 1.827 53.985 52.037 0.202 0.000 0.643 26 A CB -0.742 18.381 19.000 0.205 0.000 0.806 26 A HN 0.654 nan 8.150 nan 0.000 0.451 27 N N -1.207 117.566 118.700 0.122 0.000 2.216 27 N HA -0.144 4.599 4.740 0.004 0.000 0.183 27 N C 1.577 177.093 175.510 0.010 0.000 1.017 27 N CA 1.270 54.374 53.050 0.090 0.000 0.861 27 N CB -0.322 38.167 38.487 0.003 0.000 0.986 27 N HN 0.779 nan 8.380 nan 0.000 0.428 28 W N 1.145 122.443 121.300 -0.003 0.000 2.388 28 W HA 0.047 4.709 4.660 0.003 0.000 0.294 28 W C 2.376 178.899 176.519 0.007 0.000 1.212 28 W CA 0.111 57.415 57.345 -0.069 0.000 1.271 28 W CB -0.116 29.292 29.460 -0.087 0.000 1.126 28 W HN -0.011 nan 8.180 nan 0.000 0.535 29 M N -0.786 118.953 119.600 0.232 0.000 2.132 29 M HA -0.189 4.293 4.480 0.004 0.000 0.263 29 M C 2.213 178.465 176.300 -0.080 0.000 1.065 29 M CA 1.212 56.594 55.300 0.136 0.000 1.122 29 M CB -1.919 30.775 32.600 0.156 0.000 1.365 29 M HN 0.193 nan 8.290 nan 0.000 0.411 30 c N 0.629 119.023 118.600 -0.344 0.000 2.429 30 c HA -0.161 4.412 4.570 0.004 0.000 0.277 30 c C 2.822 176.852 174.090 -0.101 0.000 1.262 30 c CA 0.875 56.801 56.329 -0.672 0.000 1.733 30 c CB -1.243 41.018 42.510 -0.414 0.000 2.010 30 c HN 0.523 nan 8.230 nan 0.000 0.483 31 L N 1.987 123.239 121.223 0.048 0.000 1.994 31 L HA 0.066 4.409 4.340 0.004 0.000 0.208 31 L C 2.675 179.584 176.870 0.064 0.000 1.071 31 L CA 2.646 57.529 54.840 0.071 0.000 0.745 31 L CB -0.985 41.018 42.059 -0.092 0.000 0.892 31 L HN 0.339 nan 8.230 nan 0.000 0.431 32 A N -0.491 122.414 122.820 0.142 0.000 1.933 32 A HA -0.261 4.061 4.320 0.004 0.000 0.218 32 A C 2.313 179.840 177.584 -0.096 0.000 1.175 32 A CA 1.992 54.089 52.037 0.100 0.000 0.628 32 A CB -0.647 18.453 19.000 0.167 0.000 0.814 32 A HN 0.491 nan 8.150 nan 0.000 0.444 33 K N -0.709 119.542 120.400 -0.247 0.000 2.002 33 K HA -0.175 4.148 4.320 0.004 0.000 0.209 33 K C 1.555 177.752 176.600 -0.673 0.000 1.048 33 K CA 2.001 57.814 56.287 -0.790 0.000 0.930 33 K CB -0.677 31.368 32.500 -0.759 0.000 0.714 33 K HN 0.620 nan 8.250 nan 0.000 0.438 34 W N 1.089 122.285 121.300 -0.174 0.000 2.584 34 W HA 0.066 4.727 4.660 0.002 0.000 0.264 34 W C 2.052 178.537 176.519 -0.057 0.000 1.264 34 W CA 0.250 57.537 57.345 -0.097 0.000 1.306 34 W CB 0.242 29.661 29.460 -0.068 0.000 1.110 34 W HN 0.123 nan 8.180 nan 0.000 0.606 35 E N -0.317 119.950 120.200 0.112 0.000 2.051 35 E HA -0.101 4.252 4.350 0.004 0.000 0.189 35 E C 2.012 178.640 176.600 0.046 0.000 0.979 35 E CA 1.814 58.278 56.400 0.107 0.000 0.803 35 E CB -0.452 29.309 29.700 0.102 0.000 0.761 35 E HN 0.307 nan 8.360 nan 0.000 0.451 36 S N -2.249 113.429 115.700 -0.037 0.000 2.728 36 S HA 0.322 4.795 4.470 0.004 0.000 0.257 36 S C 1.329 175.857 174.600 -0.119 0.000 1.060 36 S CA 0.508 58.679 58.200 -0.049 0.000 1.126 36 S CB 1.126 64.308 63.200 -0.030 0.000 1.099 36 S HN 0.249 nan 8.310 nan 0.000 0.617 37 G N 1.358 109.992 108.800 -0.277 0.000 2.176 37 G HA2 -0.315 3.648 3.960 0.004 0.000 0.252 37 G HA3 -0.315 3.648 3.960 0.004 0.000 0.252 37 G C 0.263 175.000 174.900 -0.273 0.000 1.024 37 G CA -0.007 44.854 45.100 -0.398 0.000 0.755 37 G HN 0.968 nan 8.290 nan 0.000 0.507 38 Y N -2.858 117.394 120.300 -0.079 0.000 4.032 38 Y HA -0.248 4.306 4.550 0.005 0.000 0.230 38 Y C 0.929 176.851 175.900 0.037 0.000 1.202 38 Y CA 0.447 58.517 58.100 -0.049 0.000 1.878 38 Y CB -1.735 36.730 38.460 0.008 0.000 1.586 38 Y HN 0.568 nan 8.280 nan 0.000 0.673 39 N N 1.133 119.896 118.700 0.105 0.000 2.444 39 N HA 0.211 4.954 4.740 0.004 0.000 0.262 39 N C 0.843 176.392 175.510 0.065 0.000 0.974 39 N CA 0.229 53.333 53.050 0.090 0.000 0.933 39 N CB 1.365 39.877 38.487 0.042 0.000 1.137 39 N HN 0.208 nan 8.380 nan 0.000 0.498 40 T N 1.099 115.709 114.554 0.094 0.000 3.035 40 T HA -0.115 4.238 4.350 0.004 0.000 0.268 40 T C 1.260 176.000 174.700 0.068 0.000 1.109 40 T CA 0.881 63.024 62.100 0.071 0.000 1.119 40 T CB -0.088 68.844 68.868 0.107 0.000 0.900 40 T HN 0.676 nan 8.240 nan 0.000 0.503 41 R N 1.290 121.827 120.500 0.061 0.000 2.359 41 R HA 0.649 4.992 4.340 0.004 0.000 0.231 41 R C 0.748 177.089 176.300 0.068 0.000 0.913 41 R CA -0.010 56.131 56.100 0.068 0.000 1.075 41 R CB -0.274 30.056 30.300 0.050 0.000 1.087 41 R HN 0.288 nan 8.270 nan 0.000 0.515 42 A N 1.408 124.263 122.820 0.058 0.000 2.520 42 A HA 0.360 4.683 4.320 0.004 0.000 0.245 42 A C 0.105 177.716 177.584 0.046 0.000 1.072 42 A CA 0.393 52.457 52.037 0.046 0.000 0.761 42 A CB 0.088 19.109 19.000 0.036 0.000 1.004 42 A HN 0.530 nan 8.150 nan 0.000 0.499 43 T N 0.010 114.571 114.554 0.011 0.000 2.909 43 T HA 0.661 5.014 4.350 0.004 0.000 0.299 43 T C -0.897 173.775 174.700 -0.048 0.000 1.073 43 T CA -0.895 61.164 62.100 -0.067 0.000 0.999 43 T CB 1.554 70.365 68.868 -0.094 0.000 1.098 43 T HN 0.521 nan 8.240 nan 0.000 0.477 44 N N 0.698 119.348 118.700 -0.083 0.000 2.533 44 N HA 0.347 5.090 4.740 0.004 0.000 0.289 44 N C -1.950 173.560 175.510 -0.000 0.000 1.103 44 N CA -0.600 52.444 53.050 -0.010 0.000 0.877 44 N CB 1.444 39.940 38.487 0.013 0.000 1.419 44 N HN 0.781 nan 8.380 nan 0.000 0.517 45 Y N 2.667 122.923 120.300 -0.074 0.000 2.335 45 Y HA 0.358 4.910 4.550 0.003 0.000 0.331 45 Y C -0.363 175.524 175.900 -0.021 0.000 1.094 45 Y CA -0.299 57.767 58.100 -0.057 0.000 1.253 45 Y CB 0.613 39.050 38.460 -0.038 0.000 1.203 45 Y HN 0.435 nan 8.280 nan 0.000 0.508 46 N N 5.997 124.303 118.700 -0.657 0.000 2.589 46 N HA 0.194 4.937 4.740 0.004 0.000 0.232 46 N C 0.402 175.430 175.510 -0.803 0.000 1.015 46 N CA 0.269 53.022 53.050 -0.495 0.000 0.931 46 N CB 1.716 40.047 38.487 -0.261 0.000 1.150 46 N HN 0.893 nan 8.380 nan 0.000 0.512 47 A N 2.194 124.665 122.820 -0.581 0.000 1.978 47 A HA -0.099 4.224 4.320 0.004 0.000 0.220 47 A C 2.092 179.571 177.584 -0.175 0.000 1.170 47 A CA 1.909 53.758 52.037 -0.314 0.000 0.636 47 A CB -0.640 18.365 19.000 0.009 0.000 0.810 47 A HN 0.621 nan 8.150 nan 0.000 0.448 48 G N 0.404 109.112 108.800 -0.154 0.000 2.440 48 G HA2 -0.238 3.724 3.960 0.004 0.000 0.218 48 G HA3 -0.238 3.724 3.960 0.004 0.000 0.218 48 G C 1.040 175.892 174.900 -0.080 0.000 1.154 48 G CA 1.461 46.510 45.100 -0.086 0.000 0.767 48 G HN 0.721 nan 8.290 nan 0.000 0.552 49 D N -1.786 118.541 120.400 -0.121 0.000 2.540 49 D HA 0.061 4.703 4.640 0.004 0.000 0.229 49 D C 0.871 177.114 176.300 -0.094 0.000 1.250 49 D CA -0.463 53.486 54.000 -0.086 0.000 0.817 49 D CB -0.222 40.539 40.800 -0.065 0.000 1.060 49 D HN 0.290 nan 8.370 nan 0.000 0.508 50 R N 0.122 120.529 120.500 -0.156 0.000 3.770 50 R HA -0.141 4.201 4.340 0.004 0.000 0.305 50 R C -0.131 176.171 176.300 0.004 0.000 1.184 50 R CA 1.016 57.089 56.100 -0.044 0.000 0.823 50 R CB -2.835 27.518 30.300 0.089 0.000 1.285 50 R HN 0.502 nan 8.270 nan 0.000 0.499 51 S N -1.059 114.565 115.700 -0.127 0.000 2.681 51 S HA 0.752 5.224 4.470 0.004 0.000 0.299 51 S C 0.047 174.630 174.600 -0.029 0.000 1.113 51 S CA -0.581 57.603 58.200 -0.027 0.000 1.013 51 S CB 2.866 66.033 63.200 -0.055 0.000 1.076 51 S HN 0.102 nan 8.310 nan 0.000 0.534 52 T N 1.599 116.191 114.554 0.063 0.000 2.893 52 T HA 0.481 4.834 4.350 0.004 0.000 0.293 52 T C -1.694 172.923 174.700 -0.138 0.000 1.027 52 T CA -0.727 61.329 62.100 -0.073 0.000 0.988 52 T CB 1.392 70.141 68.868 -0.198 0.000 1.043 52 T HN 0.634 nan 8.240 nan 0.000 0.461 53 D N 1.777 122.076 120.400 -0.169 0.000 2.198 53 D HA 0.367 5.009 4.640 0.004 0.000 0.245 53 D C -0.893 175.312 176.300 -0.158 0.000 1.079 53 D CA 0.022 54.020 54.000 -0.002 0.000 0.854 53 D CB 1.116 41.969 40.800 0.090 0.000 1.148 53 D HN 0.436 nan 8.370 nan 0.000 0.456 54 Y N 0.347 120.753 120.300 0.176 0.000 2.376 54 Y HA 0.493 5.047 4.550 0.005 0.000 0.340 54 Y C 1.137 177.120 175.900 0.138 0.000 0.965 54 Y CA -0.364 57.822 58.100 0.144 0.000 1.078 54 Y CB 2.133 40.674 38.460 0.135 0.000 1.193 54 Y HN 0.650 nan 8.280 nan 0.000 0.452 55 G N 1.973 110.918 108.800 0.243 0.000 2.725 55 G HA2 -0.296 3.666 3.960 0.004 0.000 0.220 55 G HA3 -0.296 3.666 3.960 0.004 0.000 0.220 55 G C 0.612 175.540 174.900 0.047 0.000 1.357 55 G CA -0.091 45.092 45.100 0.139 0.000 0.866 55 G HN 0.863 nan 8.290 nan 0.000 0.548 56 I N -0.542 119.970 120.570 -0.095 0.000 2.335 56 I HA -0.005 4.168 4.170 0.004 0.000 0.251 56 I C 2.020 177.928 176.117 -0.349 0.000 1.129 56 I CA 1.865 62.992 61.300 -0.289 0.000 1.402 56 I CB -0.152 37.546 38.000 -0.503 0.000 1.069 56 I HN 0.410 nan 8.210 nan 0.000 0.424 57 F N 0.182 120.170 119.950 0.062 0.000 2.695 57 F HA 0.198 4.727 4.527 0.005 0.000 0.303 57 F C 0.575 176.509 175.800 0.223 0.000 1.091 57 F CA -0.511 57.510 58.000 0.036 0.000 1.300 57 F CB 0.269 39.294 39.000 0.042 0.000 1.071 57 F HN -0.042 nan 8.300 nan 0.000 0.578 58 Q N 1.433 121.440 119.800 0.345 0.000 2.443 58 Q HA -0.202 4.141 4.340 0.004 0.000 0.337 58 Q C -0.299 175.990 176.000 0.482 0.000 1.401 58 Q CA 0.660 56.674 55.803 0.351 0.000 0.943 58 Q CB -1.769 27.146 28.738 0.294 0.000 1.177 58 Q HN 0.528 nan 8.270 nan 0.000 0.394 59 I N 1.112 121.968 120.570 0.476 0.000 2.496 59 I HA 0.065 4.238 4.170 0.004 0.000 0.285 59 I C 1.284 177.674 176.117 0.454 0.000 1.080 59 I CA -0.035 61.530 61.300 0.441 0.000 1.404 59 I CB 0.595 38.815 38.000 0.367 0.000 1.403 59 I HN 0.164 nan 8.210 nan 0.000 0.539 60 N N 3.913 122.903 118.700 0.483 0.000 2.488 60 N HA -0.003 4.740 4.740 0.004 0.000 0.274 60 N C 1.031 176.772 175.510 0.386 0.000 1.111 60 N CA -0.063 53.241 53.050 0.424 0.000 0.974 60 N CB 1.257 39.967 38.487 0.372 0.000 1.089 60 N HN 0.708 nan 8.380 nan 0.000 0.465 61 S N 3.439 119.319 115.700 0.300 0.000 2.507 61 S HA -0.117 4.355 4.470 0.004 0.000 0.235 61 S C 1.702 176.283 174.600 -0.033 0.000 0.988 61 S CA 0.466 58.786 58.200 0.200 0.000 0.944 61 S CB -0.020 63.366 63.200 0.311 0.000 0.762 61 S HN 0.699 nan 8.310 nan 0.000 0.526 62 R N -0.131 120.243 120.500 -0.209 0.000 2.148 62 R HA -0.007 4.336 4.340 0.004 0.000 0.223 62 R C 0.978 176.758 176.300 -0.867 0.000 1.088 62 R CA 1.464 57.201 56.100 -0.605 0.000 0.985 62 R CB -0.079 29.670 30.300 -0.918 0.000 0.880 62 R HN 0.654 nan 8.270 nan 0.000 0.451 63 Y N -3.835 116.253 120.300 -0.353 0.000 2.572 63 Y HA 0.162 4.714 4.550 0.004 0.000 0.274 63 Y C 1.205 176.625 175.900 -0.799 0.000 1.135 63 Y CA -0.657 57.003 58.100 -0.734 0.000 1.230 63 Y CB -0.045 37.662 38.460 -1.254 0.000 1.293 63 Y HN -0.012 nan 8.280 nan 0.000 0.501 64 W N 0.454 121.828 121.300 0.124 0.000 2.588 64 W HA 0.256 4.918 4.660 0.004 0.000 0.277 64 W C 0.613 177.143 176.519 0.017 0.000 1.221 64 W CA 0.127 57.506 57.345 0.058 0.000 1.355 64 W CB 0.003 29.507 29.460 0.073 0.000 1.083 64 W HN 0.012 nan 8.180 nan 0.000 0.581 65 c N -0.290 118.428 118.600 0.197 0.000 2.971 65 c HA 0.668 5.241 4.570 0.004 0.000 0.310 65 c C -0.536 173.567 174.090 0.021 0.000 1.285 65 c CA -1.373 55.008 56.329 0.086 0.000 1.593 65 c CB 0.962 43.499 42.510 0.045 0.000 2.076 65 c HN 0.190 nan 8.230 nan 0.000 0.472 66 N N 0.975 119.670 118.700 -0.008 0.000 2.425 66 N HA 0.458 5.200 4.740 0.004 0.000 0.268 66 N C 0.047 175.531 175.510 -0.043 0.000 0.991 66 N CA -0.086 52.955 53.050 -0.014 0.000 0.931 66 N CB 1.025 39.514 38.487 0.002 0.000 1.130 66 N HN 0.862 nan 8.380 nan 0.000 0.493 67 D N 2.070 122.463 120.400 -0.011 0.000 2.500 67 D HA 0.201 4.844 4.640 0.004 0.000 0.217 67 D C 1.197 177.518 176.300 0.034 0.000 1.159 67 D CA 0.280 54.282 54.000 0.004 0.000 0.828 67 D CB -0.310 40.540 40.800 0.083 0.000 1.039 67 D HN 0.679 nan 8.370 nan 0.000 0.512 68 G N 2.124 110.938 108.800 0.023 0.000 2.412 68 G HA2 -0.466 3.497 3.960 0.004 0.000 0.252 68 G HA3 -0.466 3.497 3.960 0.004 0.000 0.252 68 G C 1.102 176.019 174.900 0.029 0.000 1.038 68 G CA 0.948 46.060 45.100 0.021 0.000 0.628 68 G HN 0.616 nan 8.290 nan 0.000 0.531 69 K N 0.047 120.477 120.400 0.050 0.000 2.374 69 K HA 0.346 4.668 4.320 0.004 0.000 0.196 69 K C 0.238 176.876 176.600 0.064 0.000 1.023 69 K CA 0.670 56.990 56.287 0.054 0.000 1.103 69 K CB 0.294 32.831 32.500 0.063 0.000 0.848 69 K HN 0.233 nan 8.250 nan 0.000 0.528 70 T N 4.250 118.838 114.554 0.055 0.000 2.729 70 T HA 0.255 4.607 4.350 0.004 0.000 0.296 70 T C -2.496 172.198 174.700 -0.009 0.000 0.928 70 T CA -1.407 60.712 62.100 0.032 0.000 1.045 70 T CB 1.200 70.078 68.868 0.017 0.000 0.902 70 T HN 0.063 nan 8.240 nan 0.000 0.500 71 P HA 0.256 nan 4.420 nan 0.000 0.269 71 P C 0.928 178.194 177.300 -0.057 0.000 1.209 71 P CA 0.082 63.168 63.100 -0.024 0.000 0.776 71 P CB 0.302 31.994 31.700 -0.013 0.000 0.876 72 G N 1.190 109.960 108.800 -0.050 0.000 2.422 72 G HA2 -0.063 3.900 3.960 0.004 0.000 0.301 72 G HA3 -0.063 3.900 3.960 0.004 0.000 0.301 72 G C 0.367 175.201 174.900 -0.110 0.000 0.981 72 G CA 0.283 45.344 45.100 -0.064 0.000 0.994 72 G HN 0.813 nan 8.290 nan 0.000 0.514 73 A N -1.375 121.375 122.820 -0.116 0.000 2.299 73 A HA 0.991 5.313 4.320 0.004 0.000 0.332 73 A C 0.497 178.005 177.584 -0.127 0.000 1.131 73 A CA 0.013 51.944 52.037 -0.176 0.000 0.844 73 A CB 1.883 20.785 19.000 -0.163 0.000 1.251 73 A HN 1.798 nan 8.150 nan 0.000 0.486 74 V N -1.424 118.394 119.914 -0.159 0.000 3.181 74 V HA 0.780 4.903 4.120 0.004 0.000 0.314 74 V C -0.486 175.551 176.094 -0.095 0.000 1.173 74 V CA -0.846 61.394 62.300 -0.100 0.000 1.052 74 V CB 2.038 33.807 31.823 -0.090 0.000 1.123 74 V HN 0.834 nan 8.190 nan 0.000 0.454 75 N N -0.018 118.655 118.700 -0.044 0.000 2.752 75 N HA 0.521 5.264 4.740 0.004 0.000 0.260 75 N C 0.528 175.998 175.510 -0.067 0.000 1.562 75 N CA 0.218 53.261 53.050 -0.013 0.000 0.788 75 N CB 0.981 39.497 38.487 0.049 0.000 1.192 75 N HN 1.017 nan 8.380 nan 0.000 0.503 76 A N 0.147 122.894 122.820 -0.122 0.000 2.019 76 A HA -0.101 4.222 4.320 0.004 0.000 0.219 76 A C 1.835 179.225 177.584 -0.324 0.000 1.164 76 A CA 1.196 53.120 52.037 -0.189 0.000 0.644 76 A CB -0.480 18.468 19.000 -0.087 0.000 0.805 76 A HN 0.645 nan 8.150 nan 0.000 0.449 77 c N -1.707 116.844 118.600 -0.082 0.000 2.618 77 c HA 0.224 4.797 4.570 0.004 0.000 0.264 77 c C 0.619 174.648 174.090 -0.102 0.000 1.334 77 c CA 0.160 56.451 56.329 -0.063 0.000 1.731 77 c CB -2.004 40.569 42.510 0.106 0.000 1.852 77 c HN 0.813 nan 8.230 nan 0.000 0.566 78 H N -0.844 118.277 119.070 0.086 0.000 2.677 78 H HA -0.147 4.412 4.556 0.005 0.000 0.321 78 H C -0.482 174.870 175.328 0.040 0.000 1.171 78 H CA 0.177 56.255 56.048 0.050 0.000 1.139 78 H CB -1.747 28.041 29.762 0.042 0.000 1.515 78 H HN 0.461 nan 8.280 nan 0.000 0.423 79 L N -0.176 121.110 121.223 0.106 0.000 2.424 79 L HA 0.437 4.779 4.340 0.004 0.000 0.258 79 L C 0.317 177.201 176.870 0.023 0.000 0.995 79 L CA -0.918 53.959 54.840 0.062 0.000 0.821 79 L CB 2.174 44.265 42.059 0.052 0.000 1.383 79 L HN 0.213 nan 8.230 nan 0.000 0.410 80 S N -0.271 115.428 115.700 -0.002 0.000 2.576 80 S HA 0.078 4.551 4.470 0.004 0.000 0.276 80 S C 1.083 175.619 174.600 -0.106 0.000 1.339 80 S CA -0.624 57.549 58.200 -0.044 0.000 1.039 80 S CB 0.990 64.168 63.200 -0.037 0.000 0.902 80 S HN 0.723 nan 8.310 nan 0.000 0.516 81 c N 3.322 121.785 118.600 -0.228 0.000 2.419 81 c HA -0.005 4.568 4.570 0.004 0.000 0.283 81 c C 3.018 176.878 174.090 -0.384 0.000 1.373 81 c CA 0.918 56.957 56.329 -0.483 0.000 1.781 81 c CB -1.894 39.917 42.510 -1.164 0.000 1.886 81 c HN 0.996 nan 8.230 nan 0.000 0.520 82 S N 1.046 116.620 115.700 -0.210 0.000 2.383 82 S HA -0.158 4.315 4.470 0.004 0.000 0.229 82 S C 2.053 176.632 174.600 -0.036 0.000 1.030 82 S CA 1.512 59.661 58.200 -0.085 0.000 1.002 82 S CB -0.247 62.929 63.200 -0.041 0.000 0.829 82 S HN 0.657 nan 8.310 nan 0.000 0.467 83 A N 0.964 123.763 122.820 -0.036 0.000 2.019 83 A HA 0.085 4.408 4.320 0.004 0.000 0.219 83 A C 1.856 179.452 177.584 0.020 0.000 1.164 83 A CA 1.105 53.141 52.037 -0.001 0.000 0.644 83 A CB -0.556 18.447 19.000 0.005 0.000 0.805 83 A HN 0.605 nan 8.150 nan 0.000 0.449 84 L N -0.871 120.364 121.223 0.020 0.000 2.612 84 L HA 0.165 4.507 4.340 0.004 0.000 0.230 84 L C 0.923 177.854 176.870 0.101 0.000 1.140 84 L CA 0.057 54.943 54.840 0.076 0.000 0.896 84 L CB -0.100 42.033 42.059 0.123 0.000 1.065 84 L HN 0.319 nan 8.230 nan 0.000 0.447 85 L N -1.139 120.132 121.223 0.080 0.000 2.906 85 L HA 0.215 4.558 4.340 0.004 0.000 0.255 85 L C 0.610 177.518 176.870 0.062 0.000 1.166 85 L CA -0.146 54.751 54.840 0.094 0.000 0.977 85 L CB 0.280 42.409 42.059 0.117 0.000 1.313 85 L HN 0.271 nan 8.230 nan 0.000 0.549 86 Q N 0.134 119.964 119.800 0.049 0.000 2.382 86 Q HA 0.032 4.375 4.340 0.004 0.000 0.229 86 Q C 0.155 176.181 176.000 0.044 0.000 1.006 86 Q CA -0.410 55.415 55.803 0.037 0.000 0.916 86 Q CB 1.245 30.001 28.738 0.030 0.000 1.235 86 Q HN 0.018 nan 8.270 nan 0.000 0.512 87 D N 0.172 120.588 120.400 0.026 0.000 2.183 87 D HA -0.095 4.548 4.640 0.004 0.000 0.203 87 D C 0.183 176.520 176.300 0.061 0.000 0.969 87 D CA 0.878 54.888 54.000 0.016 0.000 0.842 87 D CB 0.040 40.815 40.800 -0.041 0.000 0.957 87 D HN 0.343 nan 8.370 nan 0.000 0.484 88 N N 1.376 120.105 118.700 0.049 0.000 2.411 88 N HA 0.007 4.750 4.740 0.004 0.000 0.259 88 N C 0.915 176.466 175.510 0.067 0.000 1.103 88 N CA -0.099 52.989 53.050 0.063 0.000 0.954 88 N CB 0.670 39.176 38.487 0.031 0.000 1.085 88 N HN 0.142 nan 8.380 nan 0.000 0.485 89 I N 1.427 122.049 120.570 0.086 0.000 3.735 89 I HA 0.166 4.338 4.170 0.004 0.000 0.310 89 I C 1.539 177.656 176.117 0.001 0.000 1.270 89 I CA -0.178 61.138 61.300 0.026 0.000 1.207 89 I CB -0.034 37.933 38.000 -0.054 0.000 1.013 89 I HN 0.329 nan 8.210 nan 0.000 0.452 90 A N 2.020 124.842 122.820 0.003 0.000 1.892 90 A HA -0.234 4.089 4.320 0.004 0.000 0.218 90 A C 1.958 179.534 177.584 -0.014 0.000 1.188 90 A CA 2.343 54.370 52.037 -0.016 0.000 0.631 90 A CB -0.625 18.369 19.000 -0.010 0.000 0.822 90 A HN 0.518 nan 8.150 nan 0.000 0.447 91 D N -0.205 120.200 120.400 0.007 0.000 2.117 91 D HA -0.004 4.639 4.640 0.004 0.000 0.198 91 D C 2.262 178.582 176.300 0.033 0.000 0.982 91 D CA 1.408 55.418 54.000 0.016 0.000 0.828 91 D CB -0.470 40.346 40.800 0.026 0.000 0.967 91 D HN 0.432 nan 8.370 nan 0.000 0.464 92 A N 0.780 123.635 122.820 0.058 0.000 1.933 92 A HA -0.137 4.185 4.320 0.004 0.000 0.218 92 A C 2.539 180.220 177.584 0.161 0.000 1.175 92 A CA 1.128 53.245 52.037 0.133 0.000 0.628 92 A CB -0.714 18.353 19.000 0.111 0.000 0.814 92 A HN 0.140 nan 8.150 nan 0.000 0.444 93 V N -0.322 119.633 119.914 0.068 0.000 2.358 93 V HA -0.210 3.912 4.120 0.004 0.000 0.246 93 V C 3.052 179.024 176.094 -0.203 0.000 1.047 93 V CA 1.850 64.101 62.300 -0.081 0.000 1.035 93 V CB -1.069 30.668 31.823 -0.143 0.000 0.658 93 V HN 0.614 nan 8.190 nan 0.000 0.452 94 A N -1.396 121.347 122.820 -0.128 0.000 1.972 94 A HA -0.290 4.033 4.320 0.004 0.000 0.219 94 A C 2.377 179.898 177.584 -0.105 0.000 1.169 94 A CA 2.109 54.068 52.037 -0.131 0.000 0.635 94 A CB -1.073 17.890 19.000 -0.062 0.000 0.810 94 A HN 0.612 nan 8.150 nan 0.000 0.446 95 c N -1.070 117.499 118.600 -0.051 0.000 2.475 95 c HA 0.260 4.833 4.570 0.004 0.000 0.279 95 c C 3.153 177.177 174.090 -0.111 0.000 1.322 95 c CA 0.855 57.167 56.329 -0.029 0.000 1.734 95 c CB -1.233 41.309 42.510 0.052 0.000 2.005 95 c HN 0.673 nan 8.230 nan 0.000 0.495 96 A N 0.468 123.213 122.820 -0.125 0.000 1.933 96 A HA -0.172 4.150 4.320 0.004 0.000 0.218 96 A C 2.202 179.699 177.584 -0.145 0.000 1.175 96 A CA 1.742 53.681 52.037 -0.164 0.000 0.628 96 A CB -0.552 18.092 19.000 -0.592 0.000 0.814 96 A HN 0.747 nan 8.150 nan 0.000 0.444 97 K N -0.901 119.322 120.400 -0.294 0.000 2.097 97 K HA -0.176 4.147 4.320 0.004 0.000 0.206 97 K C 2.317 178.924 176.600 0.010 0.000 1.049 97 K CA 1.532 57.646 56.287 -0.288 0.000 0.933 97 K CB -0.138 31.958 32.500 -0.675 0.000 0.717 97 K HN 0.359 nan 8.250 nan 0.000 0.442 98 R N 1.373 121.841 120.500 -0.055 0.000 2.081 98 R HA -0.094 4.249 4.340 0.004 0.000 0.235 98 R C 1.890 178.131 176.300 -0.097 0.000 1.131 98 R CA 1.321 57.422 56.100 0.001 0.000 0.960 98 R CB -0.759 29.561 30.300 0.033 0.000 0.856 98 R HN -0.047 nan 8.270 nan 0.000 0.436 99 V N 0.759 120.421 119.914 -0.420 0.000 2.287 99 V HA -0.250 3.873 4.120 0.004 0.000 0.248 99 V C 2.259 178.163 176.094 -0.317 0.000 1.053 99 V CA 1.959 63.740 62.300 -0.865 0.000 1.027 99 V CB -0.677 30.432 31.823 -1.189 0.000 0.646 99 V HN 0.472 nan 8.190 nan 0.000 0.447 100 V N -1.687 118.191 119.914 -0.060 0.000 3.305 100 V HA -0.019 4.104 4.120 0.004 0.000 0.269 100 V C 2.133 178.255 176.094 0.048 0.000 1.157 100 V CA 1.362 63.683 62.300 0.036 0.000 1.157 100 V CB -1.057 30.877 31.823 0.184 0.000 0.772 100 V HN 0.394 nan 8.190 nan 0.000 0.498 101 R N 0.187 120.733 120.500 0.076 0.000 2.307 101 R HA 0.079 4.421 4.340 0.004 0.000 0.199 101 R C 0.201 176.526 176.300 0.042 0.000 1.000 101 R CA 0.345 56.487 56.100 0.070 0.000 1.023 101 R CB -0.020 30.346 30.300 0.109 0.000 0.908 101 R HN 0.555 nan 8.270 nan 0.000 0.473 102 D N -0.365 120.060 120.400 0.041 0.000 2.329 102 D HA 0.068 4.710 4.640 0.004 0.000 0.246 102 D C -1.354 174.941 176.300 -0.008 0.000 1.111 102 D CA -1.972 52.052 54.000 0.040 0.000 0.941 102 D CB 0.939 41.795 40.800 0.095 0.000 1.169 102 D HN -0.168 nan 8.370 nan 0.000 0.441 103 P HA -0.226 nan 4.420 nan 0.000 0.218 103 P C 0.951 178.223 177.300 -0.047 0.000 1.154 103 P CA 1.443 64.525 63.100 -0.030 0.000 0.872 103 P CB 0.301 31.985 31.700 -0.026 0.000 0.790 104 Q N -1.001 118.766 119.800 -0.054 0.000 2.224 104 Q HA 0.018 4.361 4.340 0.004 0.000 0.203 104 Q C 1.519 177.453 176.000 -0.109 0.000 0.970 104 Q CA 0.899 56.660 55.803 -0.071 0.000 0.865 104 Q CB -0.453 28.241 28.738 -0.073 0.000 0.922 104 Q HN 0.290 nan 8.270 nan 0.000 0.445 105 G N 1.215 109.947 108.800 -0.114 0.000 2.550 105 G HA2 -0.380 3.583 3.960 0.004 0.000 0.277 105 G HA3 -0.380 3.583 3.960 0.004 0.000 0.277 105 G C 0.505 175.283 174.900 -0.203 0.000 1.190 105 G CA 0.190 45.198 45.100 -0.153 0.000 0.971 105 G HN 0.358 nan 8.290 nan 0.000 0.559 106 I N 1.746 122.090 120.570 -0.377 0.000 2.756 106 I HA 0.059 4.232 4.170 0.004 0.000 0.262 106 I C 2.594 178.490 176.117 -0.369 0.000 1.225 106 I CA 1.751 62.726 61.300 -0.541 0.000 1.472 106 I CB -0.254 36.998 38.000 -1.246 0.000 1.094 106 I HN 0.481 nan 8.210 nan 0.000 0.454 107 R N 0.257 120.588 120.500 -0.280 0.000 2.285 107 R HA 0.004 4.346 4.340 0.004 0.000 0.213 107 R C 2.233 178.562 176.300 0.048 0.000 1.068 107 R CA 0.803 56.902 56.100 -0.000 0.000 1.004 107 R CB -0.423 29.892 30.300 0.025 0.000 0.873 107 R HN 0.449 nan 8.270 nan 0.000 0.467 108 A N 0.546 123.327 122.820 -0.065 0.000 2.024 108 A HA -0.136 4.187 4.320 0.004 0.000 0.220 108 A C 0.316 177.803 177.584 -0.161 0.000 1.164 108 A CA 0.681 52.599 52.037 -0.198 0.000 0.643 108 A CB -0.177 18.542 19.000 -0.469 0.000 0.806 108 A HN 0.292 nan 8.150 nan 0.000 0.451 109 W N -0.061 121.256 121.300 0.027 0.000 2.316 109 W HA 0.383 5.046 4.660 0.004 0.000 0.308 109 W C 0.609 177.215 176.519 0.144 0.000 1.106 109 W CA -0.791 56.612 57.345 0.097 0.000 1.262 109 W CB 1.218 30.746 29.460 0.113 0.000 1.233 109 W HN -0.034 nan 8.180 nan 0.000 0.447 110 V N 3.720 123.813 119.914 0.298 0.000 2.490 110 V HA -0.312 3.811 4.120 0.004 0.000 0.250 110 V C 2.286 178.497 176.094 0.194 0.000 1.061 110 V CA 2.428 64.852 62.300 0.208 0.000 1.064 110 V CB -0.976 30.923 31.823 0.128 0.000 0.670 110 V HN 0.723 nan 8.190 nan 0.000 0.461 111 A N -0.844 122.115 122.820 0.232 0.000 1.978 111 A HA -0.286 4.037 4.320 0.004 0.000 0.220 111 A C 1.935 179.579 177.584 0.100 0.000 1.170 111 A CA 1.884 54.005 52.037 0.141 0.000 0.636 111 A CB -0.857 18.259 19.000 0.193 0.000 0.810 111 A HN 0.757 nan 8.150 nan 0.000 0.448 112 W N 0.615 121.949 121.300 0.057 0.000 2.358 112 W HA -0.179 4.484 4.660 0.005 0.000 0.303 112 W C 2.261 178.759 176.519 -0.035 0.000 1.208 112 W CA 1.958 59.298 57.345 -0.007 0.000 1.274 112 W CB -0.111 29.351 29.460 0.004 0.000 1.138 112 W HN 0.251 nan 8.180 nan 0.000 0.515 113 R N 0.161 120.715 120.500 0.089 0.000 2.081 113 R HA -0.168 4.175 4.340 0.004 0.000 0.235 113 R C 1.981 178.133 176.300 -0.248 0.000 1.131 113 R CA 1.954 57.990 56.100 -0.108 0.000 0.960 113 R CB -0.690 29.664 30.300 0.090 0.000 0.856 113 R HN 0.168 nan 8.270 nan 0.000 0.436 114 N N 0.146 118.737 118.700 -0.182 0.000 2.106 114 N HA -0.104 4.638 4.740 0.004 0.000 0.188 114 N C 1.276 176.575 175.510 -0.352 0.000 1.029 114 N CA 1.237 54.154 53.050 -0.222 0.000 0.848 114 N CB 0.018 38.401 38.487 -0.174 0.000 1.007 114 N HN 0.222 nan 8.380 nan 0.000 0.423 115 R N -0.977 119.245 120.500 -0.463 0.000 2.365 115 R HA 0.356 4.698 4.340 0.004 0.000 0.223 115 R C 0.935 176.941 176.300 -0.491 0.000 0.899 115 R CA 0.163 55.884 56.100 -0.632 0.000 1.059 115 R CB -0.201 29.332 30.300 -1.278 0.000 1.086 115 R HN 0.250 nan 8.270 nan 0.000 0.522 116 c N 0.183 118.425 118.600 -0.597 0.000 2.878 116 c HA 0.179 4.751 4.570 0.004 0.000 0.490 116 c C 1.207 174.819 174.090 -0.797 0.000 1.339 116 c CA -0.389 55.561 56.329 -0.630 0.000 2.353 116 c CB 0.088 42.131 42.510 -0.779 0.000 3.174 116 c HN 0.427 nan 8.230 nan 0.000 0.569 117 Q N 2.157 121.196 119.800 -1.268 0.000 2.286 117 Q HA 0.001 4.343 4.340 0.004 0.000 0.290 117 Q C 0.049 175.801 176.000 -0.412 0.000 1.049 117 Q CA 1.003 56.199 55.803 -1.012 0.000 0.923 117 Q CB -0.113 28.060 28.738 -0.942 0.000 1.183 117 Q HN 0.676 nan 8.270 nan 0.000 0.383 118 N N 1.487 120.058 118.700 -0.216 0.000 2.753 118 N HA -0.239 4.503 4.740 0.004 0.000 0.251 118 N C -0.958 174.495 175.510 -0.096 0.000 1.097 118 N CA 0.702 53.687 53.050 -0.109 0.000 0.786 118 N CB -0.438 37.992 38.487 -0.096 0.000 1.137 118 N HN 0.568 nan 8.380 nan 0.000 0.566 119 R N 0.317 120.753 120.500 -0.106 0.000 2.856 119 R HA 0.292 4.634 4.340 0.004 0.000 0.258 119 R C -0.618 175.682 176.300 -0.000 0.000 1.066 119 R CA -0.843 55.223 56.100 -0.057 0.000 1.045 119 R CB 0.716 30.976 30.300 -0.066 0.000 1.178 119 R HN -0.035 nan 8.270 nan 0.000 0.499 120 D N 1.776 122.185 120.400 0.015 0.000 2.374 120 D HA 0.053 4.695 4.640 0.004 0.000 0.240 120 D C 0.753 177.098 176.300 0.075 0.000 1.229 120 D CA -0.194 53.826 54.000 0.033 0.000 0.895 120 D CB 1.029 41.836 40.800 0.011 0.000 1.046 120 D HN 0.373 nan 8.370 nan 0.000 0.498 121 V N 1.906 121.901 119.914 0.135 0.000 3.596 121 V HA 0.210 4.333 4.120 0.004 0.000 0.289 121 V C 1.918 178.156 176.094 0.240 0.000 1.336 121 V CA -0.041 62.432 62.300 0.289 0.000 1.137 121 V CB -0.460 31.570 31.823 0.345 0.000 0.966 121 V HN 0.288 nan 8.190 nan 0.000 0.428 122 R N 1.839 122.405 120.500 0.111 0.000 2.127 122 R HA -0.225 4.118 4.340 0.004 0.000 0.238 122 R C 2.427 178.752 176.300 0.042 0.000 1.134 122 R CA 2.194 58.342 56.100 0.080 0.000 0.975 122 R CB -0.424 29.903 30.300 0.045 0.000 0.865 122 R HN 0.891 nan 8.270 nan 0.000 0.447 123 Q N -0.422 119.345 119.800 -0.055 0.000 2.234 123 Q HA -0.217 4.126 4.340 0.004 0.000 0.206 123 Q C 1.073 176.984 176.000 -0.149 0.000 0.980 123 Q CA 1.685 57.397 55.803 -0.151 0.000 0.869 123 Q CB -0.449 28.124 28.738 -0.276 0.000 0.912 123 Q HN 0.419 nan 8.270 nan 0.000 0.436 124 Y N 0.921 121.271 120.300 0.084 0.000 2.421 124 Y HA -0.050 4.502 4.550 0.003 0.000 0.292 124 Y C 2.112 178.052 175.900 0.067 0.000 1.136 124 Y CA 1.061 59.220 58.100 0.099 0.000 1.255 124 Y CB 0.329 38.871 38.460 0.138 0.000 0.991 124 Y HN 0.263 nan 8.280 nan 0.000 0.552 125 V N -3.995 116.022 119.914 0.172 0.000 3.477 125 V HA 0.231 4.354 4.120 0.004 0.000 0.297 125 V C 0.297 176.428 176.094 0.062 0.000 1.433 125 V CA -0.396 61.968 62.300 0.108 0.000 1.052 125 V CB -0.070 31.819 31.823 0.110 0.000 0.895 125 V HN -0.086 nan 8.190 nan 0.000 0.438 126 Q N 1.968 121.795 119.800 0.045 0.000 2.311 126 Q HA 0.408 4.751 4.340 0.004 0.000 0.272 126 Q C 1.425 177.436 176.000 0.018 0.000 1.012 126 Q CA 1.338 57.156 55.803 0.025 0.000 0.891 126 Q CB 0.635 29.378 28.738 0.009 0.000 1.201 126 Q HN 0.990 nan 8.270 nan 0.000 0.391 127 G N 1.832 110.642 108.800 0.017 0.000 2.179 127 G HA2 -0.326 3.637 3.960 0.004 0.000 0.260 127 G HA3 -0.326 3.637 3.960 0.004 0.000 0.260 127 G C 0.802 175.709 174.900 0.012 0.000 0.977 127 G CA 0.240 45.348 45.100 0.012 0.000 0.641 127 G HN 0.663 nan 8.290 nan 0.000 0.533 128 c N 0.771 119.380 118.600 0.016 0.000 2.539 128 c HA 0.496 5.068 4.570 0.004 0.000 0.268 128 c C 2.429 176.526 174.090 0.011 0.000 1.395 128 c CA 0.647 56.983 56.329 0.012 0.000 1.757 128 c CB -1.031 41.486 42.510 0.012 0.000 1.851 128 c HN 2.049 nan 8.230 nan 0.000 0.545 129 G N 0.916 109.724 108.800 0.014 0.000 2.225 129 G HA2 -0.055 3.907 3.960 0.004 0.000 0.267 129 G HA3 -0.055 3.907 3.960 0.004 0.000 0.267 129 G C 0.157 175.065 174.900 0.013 0.000 1.024 129 G CA 0.464 45.571 45.100 0.013 0.000 0.784 129 G HN 0.900 nan 8.290 nan 0.000 0.507 130 A N 0.000 122.830 122.820 0.017 0.000 2.254 130 A HA 0.000 4.323 4.320 0.004 0.000 0.244 130 A CA 0.000 52.047 52.037 0.017 0.000 0.836 130 A CB 0.000 19.010 19.000 0.017 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486