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 1gfe_1_A DATA FIRST_RESID 1 DATA SEQUENCE KNFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 0.000 176.592 176.600 -0.013 0.000 0.988 1 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 1 K CB 0.000 32.388 32.500 -0.188 0.000 1.064 2 N N 3.598 122.280 118.700 -0.031 0.000 2.501 2 N HA 0.355 5.098 4.740 0.005 0.000 0.245 2 N C -1.148 174.395 175.510 0.053 0.000 0.974 2 N CA -0.517 52.574 53.050 0.069 0.000 0.941 2 N CB 0.484 39.003 38.487 0.055 0.000 1.122 2 N HN 0.269 nan 8.380 nan 0.000 0.507 3 F N 1.280 121.246 119.950 0.025 0.000 2.450 3 F HA 0.146 4.675 4.527 0.004 0.000 0.339 3 F C 1.308 177.106 175.800 -0.005 0.000 1.146 3 F CA 0.043 58.024 58.000 -0.033 0.000 1.267 3 F CB 0.680 39.600 39.000 -0.133 0.000 1.178 3 F HN 0.304 nan 8.300 nan 0.000 0.585 4 E N 1.716 122.001 120.200 0.142 0.000 2.283 4 E HA 0.189 4.541 4.350 0.005 0.000 0.271 4 E C 0.876 177.464 176.600 -0.019 0.000 1.031 4 E CA -0.668 55.787 56.400 0.091 0.000 0.868 4 E CB 1.447 31.176 29.700 0.047 0.000 1.094 4 E HN 0.565 nan 8.360 nan 0.000 0.401 5 R N 1.392 121.874 120.500 -0.030 0.000 2.171 5 R HA -0.251 4.092 4.340 0.005 0.000 0.232 5 R C 1.890 178.115 176.300 -0.126 0.000 1.116 5 R CA 2.571 58.579 56.100 -0.153 0.000 0.901 5 R CB -0.603 29.741 30.300 0.074 0.000 0.850 5 R HN 0.681 nan 8.270 nan 0.000 0.431 6 c N 0.577 119.159 118.600 -0.030 0.000 2.422 6 c HA -0.064 4.509 4.570 0.005 0.000 0.279 6 c C 2.591 176.673 174.090 -0.014 0.000 1.305 6 c CA 0.942 57.262 56.329 -0.015 0.000 1.757 6 c CB -1.011 41.503 42.510 0.006 0.000 1.962 6 c HN 0.684 nan 8.230 nan 0.000 0.499 7 E N 0.626 120.832 120.200 0.010 0.000 2.058 7 E HA -0.253 4.100 4.350 0.005 0.000 0.194 7 E C 2.053 178.704 176.600 0.086 0.000 0.997 7 E CA 1.266 57.706 56.400 0.067 0.000 0.801 7 E CB -0.215 29.548 29.700 0.105 0.000 0.746 7 E HN 0.512 nan 8.360 nan 0.000 0.450 8 L N 0.915 122.134 121.223 -0.008 0.000 2.056 8 L HA -0.037 4.306 4.340 0.005 0.000 0.207 8 L C 2.318 179.054 176.870 -0.224 0.000 1.078 8 L CA 2.099 56.770 54.840 -0.281 0.000 0.749 8 L CB -0.802 40.897 42.059 -0.600 0.000 0.901 8 L HN 0.198 nan 8.230 nan 0.000 0.433 9 A N -0.172 122.561 122.820 -0.146 0.000 1.892 9 A HA -0.261 4.062 4.320 0.005 0.000 0.218 9 A C 2.440 179.997 177.584 -0.046 0.000 1.188 9 A CA 2.132 54.127 52.037 -0.070 0.000 0.631 9 A CB -0.591 18.397 19.000 -0.019 0.000 0.822 9 A HN 0.523 nan 8.150 nan 0.000 0.447 10 R N -1.242 119.240 120.500 -0.030 0.000 2.115 10 R HA -0.050 4.293 4.340 0.005 0.000 0.226 10 R C 2.225 178.508 176.300 -0.027 0.000 1.100 10 R CA 1.559 57.650 56.100 -0.015 0.000 0.980 10 R CB -0.618 29.683 30.300 0.001 0.000 0.875 10 R HN 0.543 nan 8.270 nan 0.000 0.445 11 T N 1.659 116.190 114.554 -0.038 0.000 2.746 11 T HA -0.082 4.271 4.350 0.005 0.000 0.267 11 T C 1.865 176.503 174.700 -0.104 0.000 1.039 11 T CA 0.999 63.072 62.100 -0.045 0.000 1.142 11 T CB -0.082 68.770 68.868 -0.027 0.000 0.866 11 T HN 0.130 nan 8.240 nan 0.000 0.444 12 L N 0.444 121.579 121.223 -0.146 0.000 2.093 12 L HA -0.027 4.316 4.340 0.005 0.000 0.208 12 L C 2.708 179.507 176.870 -0.119 0.000 1.085 12 L CA 1.215 55.954 54.840 -0.168 0.000 0.755 12 L CB -0.401 41.556 42.059 -0.170 0.000 0.904 12 L HN 0.194 nan 8.230 nan 0.000 0.435 13 K N 0.390 120.752 120.400 -0.063 0.000 2.057 13 K HA -0.174 4.149 4.320 0.005 0.000 0.207 13 K C 2.255 178.836 176.600 -0.032 0.000 1.049 13 K CA 1.297 57.568 56.287 -0.027 0.000 0.931 13 K CB 0.044 32.543 32.500 -0.001 0.000 0.714 13 K HN 0.185 nan 8.250 nan 0.000 0.440 14 R N 0.231 120.710 120.500 -0.035 0.000 2.152 14 R HA -0.054 4.289 4.340 0.005 0.000 0.232 14 R C 1.982 178.256 176.300 -0.045 0.000 1.117 14 R CA 0.859 56.942 56.100 -0.029 0.000 0.981 14 R CB -0.119 30.169 30.300 -0.020 0.000 0.870 14 R HN 0.249 nan 8.270 nan 0.000 0.451 15 L N -0.369 120.809 121.223 -0.076 0.000 2.599 15 L HA 0.138 4.481 4.340 0.005 0.000 0.230 15 L C 0.932 177.727 176.870 -0.125 0.000 1.141 15 L CA 0.362 55.139 54.840 -0.105 0.000 0.877 15 L CB 0.220 42.194 42.059 -0.143 0.000 1.009 15 L HN 0.436 nan 8.230 nan 0.000 0.447 16 G N -0.694 108.053 108.800 -0.087 0.000 2.132 16 G HA2 -0.260 3.703 3.960 0.005 0.000 0.228 16 G HA3 -0.260 3.703 3.960 0.005 0.000 0.228 16 G C 0.730 175.599 174.900 -0.053 0.000 1.000 16 G CA 0.132 45.204 45.100 -0.047 0.000 0.693 16 G HN 0.106 nan 8.290 nan 0.000 0.515 17 M N 0.245 119.770 119.600 -0.125 0.000 2.506 17 M HA 0.136 4.618 4.480 0.005 0.000 0.260 17 M C 0.841 177.248 176.300 0.178 0.000 1.104 17 M CA 0.251 55.451 55.300 -0.166 0.000 1.112 17 M CB -0.466 31.784 32.600 -0.583 0.000 1.401 17 M HN 0.233 nan 8.290 nan 0.000 0.473 18 D N 1.396 121.880 120.400 0.141 0.000 2.346 18 D HA 0.271 4.914 4.640 0.005 0.000 0.267 18 D C 1.147 177.563 176.300 0.192 0.000 1.320 18 D CA 1.065 55.174 54.000 0.182 0.000 0.951 18 D CB 0.006 40.870 40.800 0.107 0.000 1.079 18 D HN 0.588 nan 8.370 nan 0.000 0.509 19 G N 3.733 112.671 108.800 0.230 0.000 2.143 19 G HA2 -0.334 3.629 3.960 0.005 0.000 0.249 19 G HA3 -0.334 3.629 3.960 0.005 0.000 0.249 19 G C 0.276 175.273 174.900 0.162 0.000 0.981 19 G CA 0.098 45.289 45.100 0.151 0.000 0.665 19 G HN 0.589 nan 8.290 nan 0.000 0.528 20 Y N 2.448 122.858 120.300 0.184 0.000 2.650 20 Y HA 0.345 4.898 4.550 0.005 0.000 0.331 20 Y C 1.460 177.436 175.900 0.127 0.000 1.165 20 Y CA 0.383 58.580 58.100 0.161 0.000 1.473 20 Y CB 0.343 38.929 38.460 0.211 0.000 1.224 20 Y HN 0.355 nan 8.280 nan 0.000 0.533 21 R N 4.096 124.296 120.500 -0.501 0.000 3.516 21 R HA -0.206 4.137 4.340 0.005 0.000 0.271 21 R C 1.035 177.240 176.300 -0.158 0.000 1.098 21 R CA 0.952 56.846 56.100 -0.344 0.000 0.732 21 R CB -2.258 27.836 30.300 -0.344 0.000 1.152 21 R HN 1.448 nan 8.270 nan 0.000 0.455 22 G N -0.625 108.115 108.800 -0.099 0.000 2.162 22 G HA2 -0.335 3.628 3.960 0.005 0.000 0.260 22 G HA3 -0.335 3.628 3.960 0.005 0.000 0.260 22 G C 0.282 175.141 174.900 -0.069 0.000 0.976 22 G CA 0.419 45.480 45.100 -0.065 0.000 0.655 22 G HN 0.436 nan 8.290 nan 0.000 0.533 23 I N 2.418 122.946 120.570 -0.071 0.000 2.304 23 I HA 0.403 4.576 4.170 0.005 0.000 0.291 23 I C 1.209 177.298 176.117 -0.046 0.000 1.018 23 I CA -0.203 60.983 61.300 -0.192 0.000 1.260 23 I CB 1.465 39.141 38.000 -0.541 0.000 1.390 23 I HN 0.315 nan 8.210 nan 0.000 0.475 24 S N 5.547 121.224 115.700 -0.039 0.000 2.584 24 S HA 0.104 4.577 4.470 0.005 0.000 0.270 24 S C 0.942 175.632 174.600 0.150 0.000 1.346 24 S CA -0.602 57.640 58.200 0.071 0.000 1.018 24 S CB 1.112 64.352 63.200 0.067 0.000 0.899 24 S HN 0.594 nan 8.310 nan 0.000 0.542 25 L N 2.146 123.502 121.223 0.222 0.000 2.083 25 L HA 0.067 4.410 4.340 0.005 0.000 0.209 25 L C 2.697 179.705 176.870 0.229 0.000 1.083 25 L CA 2.268 57.279 54.840 0.284 0.000 0.752 25 L CB -1.642 40.524 42.059 0.178 0.000 0.899 25 L HN 0.976 nan 8.230 nan 0.000 0.433 26 A N -0.710 122.215 122.820 0.175 0.000 1.940 26 A HA -0.238 4.085 4.320 0.005 0.000 0.219 26 A C 2.153 179.822 177.584 0.142 0.000 1.176 26 A CA 1.918 54.070 52.037 0.192 0.000 0.631 26 A CB -0.716 18.406 19.000 0.202 0.000 0.814 26 A HN 0.599 nan 8.150 nan 0.000 0.446 27 N N -1.059 117.706 118.700 0.108 0.000 2.120 27 N HA -0.182 4.561 4.740 0.005 0.000 0.188 27 N C 1.666 177.193 175.510 0.028 0.000 1.024 27 N CA 1.542 54.652 53.050 0.100 0.000 0.852 27 N CB -0.382 38.111 38.487 0.010 0.000 1.003 27 N HN 0.782 nan 8.380 nan 0.000 0.424 28 W N 1.163 122.465 121.300 0.003 0.000 2.363 28 W HA 0.003 4.665 4.660 0.004 0.000 0.296 28 W C 2.452 178.969 176.519 -0.005 0.000 1.212 28 W CA 0.122 57.432 57.345 -0.058 0.000 1.260 28 W CB -0.132 29.290 29.460 -0.064 0.000 1.131 28 W HN 0.010 nan 8.180 nan 0.000 0.530 29 M N -0.770 118.950 119.600 0.201 0.000 2.086 29 M HA -0.198 4.285 4.480 0.005 0.000 0.261 29 M C 2.224 178.426 176.300 -0.164 0.000 1.067 29 M CA 1.255 56.595 55.300 0.066 0.000 1.116 29 M CB -1.955 30.696 32.600 0.086 0.000 1.348 29 M HN 0.200 nan 8.290 nan 0.000 0.407 30 c N 0.646 118.979 118.600 -0.446 0.000 2.425 30 c HA -0.153 4.420 4.570 0.005 0.000 0.277 30 c C 2.807 176.855 174.090 -0.069 0.000 1.280 30 c CA 0.791 56.723 56.329 -0.661 0.000 1.744 30 c CB -1.267 41.005 42.510 -0.397 0.000 1.989 30 c HN 0.518 nan 8.230 nan 0.000 0.491 31 L N 2.105 123.374 121.223 0.076 0.000 1.994 31 L HA 0.068 4.411 4.340 0.005 0.000 0.208 31 L C 2.681 179.618 176.870 0.112 0.000 1.071 31 L CA 2.721 57.629 54.840 0.112 0.000 0.745 31 L CB -1.086 40.946 42.059 -0.044 0.000 0.892 31 L HN 0.325 nan 8.230 nan 0.000 0.431 32 A N -0.693 122.236 122.820 0.181 0.000 1.933 32 A HA -0.250 4.073 4.320 0.005 0.000 0.218 32 A C 2.325 179.922 177.584 0.022 0.000 1.175 32 A CA 1.956 54.071 52.037 0.130 0.000 0.628 32 A CB -0.627 18.431 19.000 0.095 0.000 0.814 32 A HN 0.472 nan 8.150 nan 0.000 0.444 33 K N -0.733 119.620 120.400 -0.077 0.000 2.002 33 K HA -0.164 4.159 4.320 0.005 0.000 0.209 33 K C 1.556 177.831 176.600 -0.541 0.000 1.048 33 K CA 1.898 57.833 56.287 -0.587 0.000 0.930 33 K CB -0.612 31.541 32.500 -0.578 0.000 0.714 33 K HN 0.635 nan 8.250 nan 0.000 0.438 34 W N 1.000 122.239 121.300 -0.101 0.000 2.584 34 W HA 0.030 4.691 4.660 0.002 0.000 0.264 34 W C 2.021 178.529 176.519 -0.018 0.000 1.264 34 W CA 0.174 57.488 57.345 -0.051 0.000 1.306 34 W CB 0.279 29.721 29.460 -0.030 0.000 1.110 34 W HN 0.124 nan 8.180 nan 0.000 0.606 35 E N -0.424 119.872 120.200 0.160 0.000 2.060 35 E HA -0.094 4.259 4.350 0.005 0.000 0.189 35 E C 1.990 178.639 176.600 0.081 0.000 0.974 35 E CA 1.768 58.254 56.400 0.143 0.000 0.808 35 E CB -0.389 29.389 29.700 0.131 0.000 0.768 35 E HN 0.294 nan 8.360 nan 0.000 0.453 36 S N -2.366 113.337 115.700 0.004 0.000 2.728 36 S HA 0.323 4.796 4.470 0.005 0.000 0.257 36 S C 1.315 175.862 174.600 -0.088 0.000 1.060 36 S CA 0.480 58.670 58.200 -0.017 0.000 1.126 36 S CB 1.082 64.279 63.200 -0.005 0.000 1.099 36 S HN 0.241 nan 8.310 nan 0.000 0.617 37 G N 1.436 110.098 108.800 -0.231 0.000 2.176 37 G HA2 -0.326 3.637 3.960 0.005 0.000 0.252 37 G HA3 -0.326 3.637 3.960 0.005 0.000 0.252 37 G C 0.297 175.010 174.900 -0.313 0.000 1.024 37 G CA 0.094 44.955 45.100 -0.399 0.000 0.755 37 G HN 0.995 nan 8.290 nan 0.000 0.507 38 Y N -2.991 117.263 120.300 -0.077 0.000 4.366 38 Y HA -0.251 4.303 4.550 0.007 0.000 0.236 38 Y C 0.970 176.889 175.900 0.032 0.000 1.142 38 Y CA 0.333 58.404 58.100 -0.049 0.000 2.024 38 Y CB -1.745 36.725 38.460 0.016 0.000 1.621 38 Y HN 0.574 nan 8.280 nan 0.000 0.694 39 N N 1.472 120.238 118.700 0.110 0.000 2.457 39 N HA 0.181 4.924 4.740 0.005 0.000 0.250 39 N C 0.876 176.428 175.510 0.070 0.000 0.982 39 N CA 0.392 53.498 53.050 0.094 0.000 0.941 39 N CB 1.282 39.797 38.487 0.046 0.000 1.120 39 N HN 0.222 nan 8.380 nan 0.000 0.505 40 T N 1.129 115.745 114.554 0.103 0.000 2.962 40 T HA -0.023 4.330 4.350 0.005 0.000 0.270 40 T C 1.288 176.033 174.700 0.074 0.000 1.088 40 T CA 0.976 63.122 62.100 0.076 0.000 1.127 40 T CB -0.022 68.920 68.868 0.123 0.000 0.883 40 T HN 0.464 nan 8.240 nan 0.000 0.493 41 R N 0.949 121.490 120.500 0.068 0.000 2.317 41 R HA 0.497 4.840 4.340 0.005 0.000 0.208 41 R C 0.848 177.190 176.300 0.070 0.000 0.914 41 R CA -0.004 56.139 56.100 0.072 0.000 1.060 41 R CB 0.057 30.388 30.300 0.052 0.000 1.015 41 R HN 0.462 nan 8.270 nan 0.000 0.498 42 A N 1.661 124.518 122.820 0.062 0.000 2.540 42 A HA 0.161 4.484 4.320 0.005 0.000 0.239 42 A C 0.341 177.954 177.584 0.048 0.000 1.061 42 A CA 0.496 52.562 52.037 0.050 0.000 0.758 42 A CB 0.140 19.167 19.000 0.044 0.000 0.991 42 A HN 0.276 nan 8.150 nan 0.000 0.502 43 T N -0.153 114.408 114.554 0.013 0.000 2.956 43 T HA 0.603 4.955 4.350 0.005 0.000 0.312 43 T C -0.981 173.697 174.700 -0.037 0.000 1.151 43 T CA -0.883 61.181 62.100 -0.061 0.000 1.024 43 T CB 1.545 70.358 68.868 -0.093 0.000 1.140 43 T HN 0.719 nan 8.240 nan 0.000 0.473 44 N N 0.871 119.534 118.700 -0.062 0.000 2.500 44 N HA 0.353 5.096 4.740 0.005 0.000 0.291 44 N C -1.877 173.648 175.510 0.025 0.000 1.092 44 N CA -0.711 52.343 53.050 0.006 0.000 0.890 44 N CB 1.416 39.919 38.487 0.028 0.000 1.466 44 N HN 0.826 nan 8.380 nan 0.000 0.507 45 Y N 3.110 123.373 120.300 -0.061 0.000 2.316 45 Y HA 0.442 4.994 4.550 0.003 0.000 0.331 45 Y C -0.480 175.411 175.900 -0.015 0.000 1.083 45 Y CA -0.532 57.538 58.100 -0.049 0.000 1.206 45 Y CB 0.776 39.215 38.460 -0.035 0.000 1.195 45 Y HN 0.469 nan 8.280 nan 0.000 0.497 46 N N 5.858 124.157 118.700 -0.668 0.000 2.609 46 N HA 0.203 4.946 4.740 0.005 0.000 0.234 46 N C 0.335 175.337 175.510 -0.846 0.000 1.001 46 N CA 0.213 52.953 53.050 -0.516 0.000 0.926 46 N CB 1.748 40.076 38.487 -0.264 0.000 1.130 46 N HN 0.888 nan 8.380 nan 0.000 0.510 47 A N 2.110 124.545 122.820 -0.642 0.000 1.978 47 A HA -0.084 4.239 4.320 0.005 0.000 0.220 47 A C 2.088 179.552 177.584 -0.199 0.000 1.170 47 A CA 1.890 53.705 52.037 -0.369 0.000 0.636 47 A CB -0.626 18.359 19.000 -0.025 0.000 0.810 47 A HN 0.616 nan 8.150 nan 0.000 0.448 48 G N 0.471 109.171 108.800 -0.168 0.000 2.446 48 G HA2 -0.251 3.712 3.960 0.005 0.000 0.217 48 G HA3 -0.251 3.712 3.960 0.005 0.000 0.217 48 G C 1.066 175.913 174.900 -0.088 0.000 1.168 48 G CA 1.448 46.492 45.100 -0.093 0.000 0.771 48 G HN 0.711 nan 8.290 nan 0.000 0.551 49 D N -1.567 118.756 120.400 -0.127 0.000 2.513 49 D HA 0.059 4.702 4.640 0.005 0.000 0.222 49 D C 0.827 177.070 176.300 -0.096 0.000 1.210 49 D CA -0.501 53.444 54.000 -0.091 0.000 0.825 49 D CB -0.267 40.490 40.800 -0.072 0.000 1.037 49 D HN 0.287 nan 8.370 nan 0.000 0.506 50 R N 0.078 120.488 120.500 -0.150 0.000 3.651 50 R HA -0.146 4.196 4.340 0.005 0.000 0.292 50 R C -0.119 176.199 176.300 0.030 0.000 1.161 50 R CA 1.004 57.087 56.100 -0.028 0.000 0.787 50 R CB -2.810 27.542 30.300 0.088 0.000 1.249 50 R HN 0.515 nan 8.270 nan 0.000 0.476 51 S N -1.231 114.408 115.700 -0.102 0.000 2.704 51 S HA 0.760 5.233 4.470 0.005 0.000 0.305 51 S C 0.025 174.644 174.600 0.032 0.000 1.107 51 S CA -0.588 57.616 58.200 0.006 0.000 0.993 51 S CB 2.917 66.100 63.200 -0.030 0.000 1.110 51 S HN 0.099 nan 8.310 nan 0.000 0.534 52 T N 1.536 116.156 114.554 0.109 0.000 2.912 52 T HA 0.494 4.847 4.350 0.005 0.000 0.299 52 T C -1.791 172.853 174.700 -0.094 0.000 1.052 52 T CA -0.715 61.373 62.100 -0.021 0.000 0.996 52 T CB 1.429 70.221 68.868 -0.127 0.000 1.070 52 T HN 0.634 nan 8.240 nan 0.000 0.465 53 D N 1.773 122.084 120.400 -0.149 0.000 2.198 53 D HA 0.396 5.038 4.640 0.005 0.000 0.245 53 D C -0.864 175.346 176.300 -0.151 0.000 1.079 53 D CA 0.010 54.017 54.000 0.011 0.000 0.854 53 D CB 1.098 41.954 40.800 0.093 0.000 1.148 53 D HN 0.429 nan 8.370 nan 0.000 0.456 54 Y N 0.294 120.703 120.300 0.181 0.000 2.446 54 Y HA 0.498 5.051 4.550 0.006 0.000 0.345 54 Y C 1.206 177.192 175.900 0.143 0.000 0.984 54 Y CA -0.417 57.772 58.100 0.148 0.000 1.058 54 Y CB 2.127 40.670 38.460 0.137 0.000 1.220 54 Y HN 0.637 nan 8.280 nan 0.000 0.455 55 G N 1.912 110.864 108.800 0.253 0.000 2.698 55 G HA2 -0.320 3.642 3.960 0.005 0.000 0.233 55 G HA3 -0.320 3.642 3.960 0.005 0.000 0.233 55 G C 0.677 175.608 174.900 0.052 0.000 1.352 55 G CA 0.037 45.221 45.100 0.141 0.000 0.879 55 G HN 0.898 nan 8.290 nan 0.000 0.567 56 I N -0.533 119.980 120.570 -0.096 0.000 2.423 56 I HA -0.009 4.164 4.170 0.005 0.000 0.254 56 I C 2.019 177.941 176.117 -0.324 0.000 1.151 56 I CA 1.873 63.006 61.300 -0.279 0.000 1.421 56 I CB -0.160 37.529 38.000 -0.518 0.000 1.079 56 I HN 0.414 nan 8.210 nan 0.000 0.431 57 F N -0.034 119.943 119.950 0.046 0.000 2.678 57 F HA 0.197 4.727 4.527 0.005 0.000 0.305 57 F C 0.577 176.494 175.800 0.195 0.000 1.090 57 F CA -0.514 57.493 58.000 0.013 0.000 1.272 57 F CB 0.324 39.327 39.000 0.004 0.000 1.060 57 F HN -0.055 nan 8.300 nan 0.000 0.576 58 Q N 1.385 121.392 119.800 0.345 0.000 2.453 58 Q HA -0.195 4.147 4.340 0.005 0.000 0.330 58 Q C -0.386 175.891 176.000 0.462 0.000 1.417 58 Q CA 0.649 56.658 55.803 0.343 0.000 0.902 58 Q CB -1.901 27.009 28.738 0.285 0.000 1.154 58 Q HN 0.519 nan 8.270 nan 0.000 0.395 59 I N 1.132 121.983 120.570 0.468 0.000 2.441 59 I HA 0.080 4.253 4.170 0.005 0.000 0.287 59 I C 1.290 177.679 176.117 0.453 0.000 1.049 59 I CA -0.042 61.513 61.300 0.425 0.000 1.381 59 I CB 0.610 38.817 38.000 0.345 0.000 1.409 59 I HN 0.166 nan 8.210 nan 0.000 0.523 60 N N 3.836 122.823 118.700 0.477 0.000 2.520 60 N HA -0.004 4.739 4.740 0.005 0.000 0.273 60 N C 1.076 176.843 175.510 0.429 0.000 1.155 60 N CA -0.024 53.291 53.050 0.441 0.000 0.967 60 N CB 1.270 39.991 38.487 0.389 0.000 1.092 60 N HN 0.723 nan 8.380 nan 0.000 0.457 61 S N 3.511 119.409 115.700 0.329 0.000 2.447 61 S HA -0.131 4.342 4.470 0.005 0.000 0.233 61 S C 1.795 176.398 174.600 0.004 0.000 1.006 61 S CA 0.472 58.805 58.200 0.221 0.000 0.957 61 S CB -0.059 63.322 63.200 0.302 0.000 0.773 61 S HN 0.720 nan 8.310 nan 0.000 0.507 62 R N 0.265 120.682 120.500 -0.140 0.000 2.105 62 R HA -0.105 4.238 4.340 0.005 0.000 0.239 62 R C 1.120 176.999 176.300 -0.700 0.000 1.135 62 R CA 1.945 57.732 56.100 -0.520 0.000 0.967 62 R CB -0.206 29.560 30.300 -0.891 0.000 0.861 62 R HN 0.676 nan 8.270 nan 0.000 0.442 63 Y N -4.129 115.976 120.300 -0.326 0.000 2.512 63 Y HA 0.191 4.744 4.550 0.004 0.000 0.268 63 Y C 1.192 176.625 175.900 -0.778 0.000 1.102 63 Y CA -0.712 56.982 58.100 -0.676 0.000 1.261 63 Y CB -0.043 37.759 38.460 -1.097 0.000 1.250 63 Y HN 0.003 nan 8.280 nan 0.000 0.506 64 W N 0.378 121.756 121.300 0.131 0.000 2.640 64 W HA 0.278 4.941 4.660 0.004 0.000 0.271 64 W C 0.566 177.090 176.519 0.008 0.000 1.218 64 W CA 0.108 57.489 57.345 0.060 0.000 1.382 64 W CB 0.175 29.686 29.460 0.086 0.000 1.067 64 W HN 0.018 nan 8.180 nan 0.000 0.590 65 c N -0.474 118.237 118.600 0.185 0.000 3.080 65 c HA 0.669 5.242 4.570 0.005 0.000 0.307 65 c C -0.642 173.446 174.090 -0.003 0.000 1.311 65 c CA -1.357 55.012 56.329 0.066 0.000 1.533 65 c CB 0.977 43.511 42.510 0.040 0.000 1.970 65 c HN 0.182 nan 8.230 nan 0.000 0.467 66 N N 0.859 119.536 118.700 -0.038 0.000 2.425 66 N HA 0.471 5.214 4.740 0.005 0.000 0.268 66 N C 0.080 175.555 175.510 -0.058 0.000 0.991 66 N CA -0.117 52.909 53.050 -0.040 0.000 0.931 66 N CB 1.071 39.539 38.487 -0.032 0.000 1.130 66 N HN 0.847 nan 8.380 nan 0.000 0.493 67 D N 2.093 122.478 120.400 -0.025 0.000 2.469 67 D HA 0.196 4.839 4.640 0.005 0.000 0.213 67 D C 1.174 177.488 176.300 0.023 0.000 1.135 67 D CA 0.226 54.221 54.000 -0.008 0.000 0.834 67 D CB -0.324 40.520 40.800 0.073 0.000 1.009 67 D HN 0.686 nan 8.370 nan 0.000 0.507 68 G N 1.929 110.736 108.800 0.013 0.000 2.220 68 G HA2 -0.407 3.556 3.960 0.005 0.000 0.269 68 G HA3 -0.407 3.556 3.960 0.005 0.000 0.269 68 G C 0.817 175.730 174.900 0.022 0.000 0.977 68 G CA 0.888 45.995 45.100 0.013 0.000 0.634 68 G HN 0.634 nan 8.290 nan 0.000 0.539 69 K N -0.459 119.967 120.400 0.043 0.000 2.506 69 K HA 0.409 4.731 4.320 0.005 0.000 0.204 69 K C -0.167 176.472 176.600 0.065 0.000 1.045 69 K CA 0.104 56.422 56.287 0.050 0.000 1.074 69 K CB 0.581 33.114 32.500 0.056 0.000 0.842 69 K HN 0.153 nan 8.250 nan 0.000 0.514 70 T N 3.550 118.132 114.554 0.047 0.000 2.788 70 T HA 0.310 4.663 4.350 0.005 0.000 0.296 70 T C -2.700 171.992 174.700 -0.014 0.000 1.009 70 T CA -1.656 60.462 62.100 0.029 0.000 0.949 70 T CB 1.487 70.367 68.868 0.019 0.000 0.946 70 T HN 0.016 nan 8.240 nan 0.000 0.453 71 P HA 0.209 nan 4.420 nan 0.000 0.261 71 P C 1.083 178.347 177.300 -0.061 0.000 1.183 71 P CA 0.659 63.742 63.100 -0.029 0.000 0.761 71 P CB 0.187 31.876 31.700 -0.018 0.000 0.785 72 G N 2.300 111.067 108.800 -0.056 0.000 2.233 72 G HA2 -0.187 3.776 3.960 0.005 0.000 0.270 72 G HA3 -0.187 3.776 3.960 0.005 0.000 0.270 72 G C 0.520 175.352 174.900 -0.113 0.000 1.011 72 G CA 0.093 45.150 45.100 -0.072 0.000 0.762 72 G HN 0.854 nan 8.290 nan 0.000 0.511 73 A N -1.172 121.574 122.820 -0.124 0.000 2.313 73 A HA 0.853 5.176 4.320 0.005 0.000 0.261 73 A C 0.854 178.352 177.584 -0.143 0.000 1.090 73 A CA 0.365 52.295 52.037 -0.177 0.000 0.807 73 A CB 0.991 19.898 19.000 -0.154 0.000 1.055 73 A HN 1.857 nan 8.150 nan 0.000 0.492 74 V N -1.232 118.576 119.914 -0.178 0.000 3.181 74 V HA 0.757 4.880 4.120 0.005 0.000 0.314 74 V C -0.337 175.658 176.094 -0.165 0.000 1.173 74 V CA -0.908 61.303 62.300 -0.149 0.000 1.052 74 V CB 2.042 33.779 31.823 -0.143 0.000 1.123 74 V HN 0.812 nan 8.190 nan 0.000 0.454 75 N N 0.129 118.715 118.700 -0.190 0.000 2.791 75 N HA 0.536 5.279 4.740 0.005 0.000 0.265 75 N C 0.522 175.796 175.510 -0.394 0.000 1.580 75 N CA 0.214 53.137 53.050 -0.211 0.000 0.809 75 N CB 1.035 39.421 38.487 -0.168 0.000 1.178 75 N HN 1.006 nan 8.380 nan 0.000 0.499 76 A N 0.364 123.029 122.820 -0.257 0.000 2.019 76 A HA -0.089 4.234 4.320 0.005 0.000 0.219 76 A C 1.862 179.442 177.584 -0.006 0.000 1.164 76 A CA 1.115 53.049 52.037 -0.172 0.000 0.644 76 A CB -0.402 18.521 19.000 -0.128 0.000 0.805 76 A HN 0.650 nan 8.150 nan 0.000 0.449 77 c N -1.947 116.720 118.600 0.113 0.000 2.618 77 c HA 0.229 4.802 4.570 0.005 0.000 0.264 77 c C 0.611 174.798 174.090 0.161 0.000 1.334 77 c CA 0.091 56.532 56.329 0.186 0.000 1.731 77 c CB -1.852 40.788 42.510 0.216 0.000 1.852 77 c HN 0.797 nan 8.230 nan 0.000 0.566 78 H N -0.658 118.468 119.070 0.092 0.000 2.677 78 H HA -0.135 4.424 4.556 0.005 0.000 0.321 78 H C -0.534 174.820 175.328 0.043 0.000 1.171 78 H CA 0.534 56.614 56.048 0.054 0.000 1.139 78 H CB -1.658 28.131 29.762 0.044 0.000 1.515 78 H HN 0.463 nan 8.280 nan 0.000 0.423 79 L N -0.352 120.920 121.223 0.080 0.000 2.424 79 L HA 0.441 4.784 4.340 0.005 0.000 0.258 79 L C 0.276 177.149 176.870 0.006 0.000 0.995 79 L CA -0.973 53.899 54.840 0.052 0.000 0.821 79 L CB 2.178 44.270 42.059 0.055 0.000 1.383 79 L HN 0.236 nan 8.230 nan 0.000 0.410 80 S N -0.245 115.447 115.700 -0.013 0.000 2.565 80 S HA 0.074 4.547 4.470 0.005 0.000 0.276 80 S C 1.116 175.648 174.600 -0.114 0.000 1.326 80 S CA -0.640 57.528 58.200 -0.054 0.000 1.045 80 S CB 0.984 64.160 63.200 -0.040 0.000 0.918 80 S HN 0.721 nan 8.310 nan 0.000 0.505 81 c N 3.629 122.087 118.600 -0.236 0.000 2.409 81 c HA -0.040 4.533 4.570 0.005 0.000 0.284 81 c C 3.040 176.889 174.090 -0.401 0.000 1.354 81 c CA 1.085 57.114 56.329 -0.501 0.000 1.787 81 c CB -1.951 39.857 42.510 -1.170 0.000 1.900 81 c HN 1.014 nan 8.230 nan 0.000 0.520 82 S N 1.017 116.584 115.700 -0.221 0.000 2.383 82 S HA -0.167 4.306 4.470 0.005 0.000 0.229 82 S C 2.022 176.598 174.600 -0.039 0.000 1.030 82 S CA 1.562 59.708 58.200 -0.090 0.000 1.002 82 S CB -0.263 62.911 63.200 -0.044 0.000 0.829 82 S HN 0.656 nan 8.310 nan 0.000 0.467 83 A N 0.943 123.740 122.820 -0.038 0.000 2.070 83 A HA 0.119 4.442 4.320 0.005 0.000 0.220 83 A C 1.860 179.456 177.584 0.020 0.000 1.159 83 A CA 1.059 53.095 52.037 -0.001 0.000 0.656 83 A CB -0.548 18.456 19.000 0.007 0.000 0.800 83 A HN 0.615 nan 8.150 nan 0.000 0.453 84 L N -0.881 120.353 121.223 0.019 0.000 2.612 84 L HA 0.182 4.525 4.340 0.005 0.000 0.230 84 L C 0.848 177.782 176.870 0.106 0.000 1.140 84 L CA 0.063 54.950 54.840 0.078 0.000 0.896 84 L CB -0.095 42.042 42.059 0.129 0.000 1.065 84 L HN 0.323 nan 8.230 nan 0.000 0.447 85 L N -1.025 120.247 121.223 0.081 0.000 2.959 85 L HA 0.231 4.574 4.340 0.005 0.000 0.259 85 L C 0.476 177.384 176.870 0.064 0.000 1.185 85 L CA -0.129 54.769 54.840 0.097 0.000 0.998 85 L CB 0.334 42.466 42.059 0.121 0.000 1.337 85 L HN 0.277 nan 8.230 nan 0.000 0.555 86 Q N 0.129 119.959 119.800 0.050 0.000 2.312 86 Q HA 0.049 4.392 4.340 0.005 0.000 0.236 86 Q C 0.125 176.155 176.000 0.051 0.000 0.965 86 Q CA -0.462 55.365 55.803 0.040 0.000 0.894 86 Q CB 1.385 30.142 28.738 0.032 0.000 1.225 86 Q HN 0.008 nan 8.270 nan 0.000 0.478 87 D N 0.291 120.712 120.400 0.034 0.000 2.183 87 D HA -0.106 4.537 4.640 0.005 0.000 0.203 87 D C 0.195 176.546 176.300 0.085 0.000 0.969 87 D CA 0.916 54.934 54.000 0.030 0.000 0.842 87 D CB 0.060 40.839 40.800 -0.035 0.000 0.957 87 D HN 0.374 nan 8.370 nan 0.000 0.484 88 N N 1.285 120.021 118.700 0.060 0.000 2.411 88 N HA 0.011 4.754 4.740 0.005 0.000 0.259 88 N C 0.959 176.509 175.510 0.067 0.000 1.103 88 N CA -0.090 53.003 53.050 0.071 0.000 0.954 88 N CB 0.821 39.328 38.487 0.034 0.000 1.085 88 N HN 0.127 nan 8.380 nan 0.000 0.485 89 I N 1.570 122.183 120.570 0.072 0.000 3.735 89 I HA 0.162 4.335 4.170 0.005 0.000 0.310 89 I C 1.633 177.735 176.117 -0.024 0.000 1.270 89 I CA -0.222 61.074 61.300 -0.007 0.000 1.207 89 I CB -0.009 37.915 38.000 -0.127 0.000 1.013 89 I HN 0.343 nan 8.210 nan 0.000 0.452 90 A N 2.235 125.047 122.820 -0.013 0.000 1.884 90 A HA -0.259 4.064 4.320 0.005 0.000 0.219 90 A C 1.958 179.528 177.584 -0.023 0.000 1.197 90 A CA 2.471 54.490 52.037 -0.029 0.000 0.637 90 A CB -0.739 18.251 19.000 -0.018 0.000 0.827 90 A HN 0.516 nan 8.150 nan 0.000 0.450 91 D N -0.237 120.164 120.400 0.000 0.000 2.144 91 D HA -0.035 4.608 4.640 0.005 0.000 0.199 91 D C 2.208 178.528 176.300 0.032 0.000 0.984 91 D CA 1.468 55.476 54.000 0.014 0.000 0.834 91 D CB -0.435 40.379 40.800 0.025 0.000 0.955 91 D HN 0.459 nan 8.370 nan 0.000 0.465 92 A N 0.604 123.454 122.820 0.050 0.000 1.930 92 A HA -0.100 4.223 4.320 0.005 0.000 0.217 92 A C 2.515 180.189 177.584 0.151 0.000 1.175 92 A CA 0.900 53.012 52.037 0.125 0.000 0.627 92 A CB -0.586 18.474 19.000 0.101 0.000 0.815 92 A HN 0.138 nan 8.150 nan 0.000 0.443 93 V N -0.265 119.679 119.914 0.050 0.000 2.427 93 V HA -0.198 3.925 4.120 0.005 0.000 0.248 93 V C 3.017 178.985 176.094 -0.210 0.000 1.051 93 V CA 1.759 63.998 62.300 -0.101 0.000 1.048 93 V CB -0.992 30.727 31.823 -0.174 0.000 0.666 93 V HN 0.603 nan 8.190 nan 0.000 0.456 94 A N -1.295 121.451 122.820 -0.122 0.000 1.930 94 A HA -0.273 4.050 4.320 0.005 0.000 0.217 94 A C 2.391 179.929 177.584 -0.077 0.000 1.175 94 A CA 2.009 53.978 52.037 -0.115 0.000 0.627 94 A CB -1.075 17.896 19.000 -0.049 0.000 0.815 94 A HN 0.598 nan 8.150 nan 0.000 0.443 95 c N -0.877 117.709 118.600 -0.023 0.000 2.457 95 c HA 0.215 4.788 4.570 0.005 0.000 0.278 95 c C 3.154 177.196 174.090 -0.080 0.000 1.309 95 c CA 0.957 57.291 56.329 0.008 0.000 1.735 95 c CB -1.249 41.309 42.510 0.080 0.000 1.992 95 c HN 0.667 nan 8.230 nan 0.000 0.493 96 A N 0.332 123.089 122.820 -0.105 0.000 1.933 96 A HA -0.180 4.143 4.320 0.005 0.000 0.218 96 A C 2.199 179.726 177.584 -0.094 0.000 1.175 96 A CA 1.802 53.752 52.037 -0.144 0.000 0.628 96 A CB -0.539 18.062 19.000 -0.664 0.000 0.814 96 A HN 0.761 nan 8.150 nan 0.000 0.444 97 K N -0.958 119.300 120.400 -0.237 0.000 2.057 97 K HA -0.151 4.172 4.320 0.005 0.000 0.206 97 K C 2.323 178.959 176.600 0.059 0.000 1.050 97 K CA 1.410 57.582 56.287 -0.192 0.000 0.935 97 K CB -0.141 31.991 32.500 -0.612 0.000 0.715 97 K HN 0.325 nan 8.250 nan 0.000 0.439 98 R N 1.457 121.952 120.500 -0.008 0.000 2.091 98 R HA -0.120 4.223 4.340 0.005 0.000 0.238 98 R C 1.867 178.140 176.300 -0.045 0.000 1.136 98 R CA 1.450 57.583 56.100 0.055 0.000 0.959 98 R CB -0.869 29.497 30.300 0.111 0.000 0.856 98 R HN -0.022 nan 8.270 nan 0.000 0.437 99 V N 0.609 120.307 119.914 -0.362 0.000 2.255 99 V HA -0.256 3.867 4.120 0.005 0.000 0.247 99 V C 2.274 178.190 176.094 -0.297 0.000 1.051 99 V CA 2.004 63.831 62.300 -0.788 0.000 1.018 99 V CB -0.760 30.415 31.823 -1.080 0.000 0.641 99 V HN 0.467 nan 8.190 nan 0.000 0.445 100 V N -1.582 118.303 119.914 -0.049 0.000 3.305 100 V HA -0.018 4.105 4.120 0.005 0.000 0.269 100 V C 2.147 178.276 176.094 0.057 0.000 1.157 100 V CA 1.242 63.566 62.300 0.040 0.000 1.157 100 V CB -1.033 30.899 31.823 0.182 0.000 0.772 100 V HN 0.416 nan 8.190 nan 0.000 0.498 101 R N 0.357 120.913 120.500 0.092 0.000 2.236 101 R HA 0.074 4.416 4.340 0.005 0.000 0.208 101 R C 0.316 176.642 176.300 0.043 0.000 1.036 101 R CA 0.492 56.639 56.100 0.078 0.000 1.001 101 R CB -0.119 30.255 30.300 0.122 0.000 0.896 101 R HN 0.548 nan 8.270 nan 0.000 0.464 102 D N 0.150 120.576 120.400 0.044 0.000 2.377 102 D HA 0.032 4.675 4.640 0.005 0.000 0.245 102 D C -1.180 175.115 176.300 -0.010 0.000 1.196 102 D CA -1.735 52.286 54.000 0.037 0.000 0.962 102 D CB 0.429 41.279 40.800 0.084 0.000 1.127 102 D HN -0.115 nan 8.370 nan 0.000 0.471 103 P HA -0.221 nan 4.420 nan 0.000 0.217 103 P C 0.833 178.105 177.300 -0.047 0.000 1.151 103 P CA 1.529 64.611 63.100 -0.030 0.000 0.849 103 P CB 0.318 32.002 31.700 -0.025 0.000 0.787 104 Q N -0.775 118.990 119.800 -0.058 0.000 2.230 104 Q HA 0.086 4.429 4.340 0.005 0.000 0.202 104 Q C 1.503 177.434 176.000 -0.116 0.000 0.963 104 Q CA 0.730 56.487 55.803 -0.075 0.000 0.866 104 Q CB -0.401 28.288 28.738 -0.082 0.000 0.931 104 Q HN 0.321 nan 8.270 nan 0.000 0.452 105 G N 1.339 110.066 108.800 -0.122 0.000 2.547 105 G HA2 -0.371 3.592 3.960 0.005 0.000 0.271 105 G HA3 -0.371 3.592 3.960 0.005 0.000 0.271 105 G C 0.478 175.241 174.900 -0.229 0.000 1.209 105 G CA 0.109 45.110 45.100 -0.164 0.000 0.959 105 G HN 0.326 nan 8.290 nan 0.000 0.563 106 I N 1.739 122.058 120.570 -0.419 0.000 2.700 106 I HA 0.019 4.192 4.170 0.005 0.000 0.261 106 I C 2.601 178.438 176.117 -0.468 0.000 1.219 106 I CA 1.775 62.702 61.300 -0.623 0.000 1.463 106 I CB -0.271 36.920 38.000 -1.348 0.000 1.092 106 I HN 0.487 nan 8.210 nan 0.000 0.452 107 R N 0.164 120.459 120.500 -0.341 0.000 2.285 107 R HA -0.010 4.333 4.340 0.005 0.000 0.213 107 R C 2.264 178.581 176.300 0.029 0.000 1.068 107 R CA 0.787 56.868 56.100 -0.031 0.000 1.004 107 R CB -0.431 29.876 30.300 0.011 0.000 0.873 107 R HN 0.447 nan 8.270 nan 0.000 0.467 108 A N 0.800 123.563 122.820 -0.094 0.000 1.986 108 A HA -0.149 4.174 4.320 0.005 0.000 0.220 108 A C 0.401 177.874 177.584 -0.185 0.000 1.171 108 A CA 0.770 52.664 52.037 -0.238 0.000 0.640 108 A CB -0.250 18.408 19.000 -0.569 0.000 0.811 108 A HN 0.305 nan 8.150 nan 0.000 0.451 109 W N 0.156 121.464 121.300 0.013 0.000 2.332 109 W HA 0.375 5.038 4.660 0.004 0.000 0.306 109 W C 0.700 177.306 176.519 0.145 0.000 1.149 109 W CA -0.738 56.662 57.345 0.090 0.000 1.271 109 W CB 1.038 30.566 29.460 0.113 0.000 1.243 109 W HN 0.011 nan 8.180 nan 0.000 0.459 110 V N 3.724 123.814 119.914 0.294 0.000 2.490 110 V HA -0.314 3.808 4.120 0.005 0.000 0.250 110 V C 2.289 178.504 176.094 0.201 0.000 1.061 110 V CA 2.422 64.847 62.300 0.208 0.000 1.064 110 V CB -1.037 30.864 31.823 0.130 0.000 0.670 110 V HN 0.720 nan 8.190 nan 0.000 0.461 111 A N -0.986 121.980 122.820 0.243 0.000 2.019 111 A HA -0.262 4.061 4.320 0.005 0.000 0.219 111 A C 1.924 179.587 177.584 0.132 0.000 1.164 111 A CA 1.693 53.823 52.037 0.155 0.000 0.644 111 A CB -0.796 18.326 19.000 0.203 0.000 0.805 111 A HN 0.761 nan 8.150 nan 0.000 0.449 112 W N 0.748 122.098 121.300 0.084 0.000 2.381 112 W HA -0.134 4.529 4.660 0.005 0.000 0.301 112 W C 2.296 178.809 176.519 -0.011 0.000 1.205 112 W CA 1.774 59.132 57.345 0.022 0.000 1.285 112 W CB -0.080 29.400 29.460 0.034 0.000 1.133 112 W HN 0.243 nan 8.180 nan 0.000 0.521 113 R N 0.005 120.621 120.500 0.193 0.000 2.081 113 R HA -0.162 4.181 4.340 0.005 0.000 0.235 113 R C 1.875 178.064 176.300 -0.185 0.000 1.131 113 R CA 1.696 57.788 56.100 -0.014 0.000 0.960 113 R CB -0.816 29.561 30.300 0.127 0.000 0.856 113 R HN 0.206 nan 8.270 nan 0.000 0.436 114 N N 0.642 119.262 118.700 -0.133 0.000 2.142 114 N HA -0.122 4.621 4.740 0.005 0.000 0.186 114 N C 1.184 176.500 175.510 -0.324 0.000 1.023 114 N CA 1.300 54.234 53.050 -0.193 0.000 0.852 114 N CB -0.003 38.389 38.487 -0.157 0.000 0.998 114 N HN 0.278 nan 8.380 nan 0.000 0.424 115 R N -1.460 118.789 120.500 -0.418 0.000 2.509 115 R HA 0.358 4.701 4.340 0.005 0.000 0.297 115 R C 0.471 176.511 176.300 -0.434 0.000 0.951 115 R CA -0.022 55.743 56.100 -0.559 0.000 1.103 115 R CB 0.489 30.120 30.300 -1.115 0.000 1.283 115 R HN 0.185 nan 8.270 nan 0.000 0.534 116 c N -0.391 117.864 118.600 -0.574 0.000 3.054 116 c HA 0.112 4.684 4.570 0.005 0.000 0.527 116 c C 1.017 174.584 174.090 -0.872 0.000 1.347 116 c CA -0.274 55.659 56.329 -0.659 0.000 2.453 116 c CB 0.127 42.124 42.510 -0.854 0.000 3.406 116 c HN 0.402 nan 8.230 nan 0.000 0.562 117 Q N 2.247 121.248 119.800 -1.331 0.000 2.286 117 Q HA 0.032 4.375 4.340 0.005 0.000 0.290 117 Q C -0.070 175.665 176.000 -0.442 0.000 1.049 117 Q CA 0.917 56.086 55.803 -1.056 0.000 0.923 117 Q CB -0.138 28.070 28.738 -0.883 0.000 1.183 117 Q HN 0.663 nan 8.270 nan 0.000 0.383 118 N N 1.960 120.511 118.700 -0.249 0.000 2.721 118 N HA -0.227 4.516 4.740 0.005 0.000 0.249 118 N C -1.083 174.356 175.510 -0.118 0.000 1.072 118 N CA 0.390 53.364 53.050 -0.128 0.000 0.710 118 N CB -0.318 38.109 38.487 -0.100 0.000 0.993 118 N HN 0.522 nan 8.380 nan 0.000 0.547 119 R N 0.425 120.849 120.500 -0.127 0.000 2.892 119 R HA 0.269 4.611 4.340 0.005 0.000 0.265 119 R C -0.592 175.702 176.300 -0.010 0.000 1.025 119 R CA -0.746 55.310 56.100 -0.073 0.000 0.982 119 R CB 0.789 31.035 30.300 -0.089 0.000 1.185 119 R HN 0.019 nan 8.270 nan 0.000 0.484 120 D N 2.202 122.614 120.400 0.019 0.000 2.374 120 D HA 0.058 4.701 4.640 0.005 0.000 0.240 120 D C 0.878 177.238 176.300 0.098 0.000 1.229 120 D CA -0.103 53.922 54.000 0.042 0.000 0.895 120 D CB 0.835 41.648 40.800 0.022 0.000 1.046 120 D HN 0.349 nan 8.370 nan 0.000 0.498 121 V N 2.006 122.009 119.914 0.148 0.000 3.596 121 V HA 0.192 4.315 4.120 0.005 0.000 0.289 121 V C 2.052 178.308 176.094 0.270 0.000 1.336 121 V CA -0.080 62.408 62.300 0.312 0.000 1.137 121 V CB -0.431 31.575 31.823 0.305 0.000 0.966 121 V HN 0.292 nan 8.190 nan 0.000 0.428 122 R N 1.784 122.362 120.500 0.129 0.000 2.105 122 R HA -0.215 4.128 4.340 0.005 0.000 0.239 122 R C 2.493 178.825 176.300 0.053 0.000 1.135 122 R CA 2.220 58.374 56.100 0.090 0.000 0.967 122 R CB -0.375 29.955 30.300 0.051 0.000 0.861 122 R HN 0.883 nan 8.270 nan 0.000 0.442 123 Q N -0.514 119.265 119.800 -0.036 0.000 2.248 123 Q HA -0.226 4.117 4.340 0.005 0.000 0.208 123 Q C 1.138 177.040 176.000 -0.163 0.000 0.984 123 Q CA 1.646 57.366 55.803 -0.139 0.000 0.875 123 Q CB -0.437 28.150 28.738 -0.251 0.000 0.910 123 Q HN 0.433 nan 8.270 nan 0.000 0.433 124 Y N 1.174 121.520 120.300 0.076 0.000 2.352 124 Y HA -0.081 4.471 4.550 0.004 0.000 0.292 124 Y C 2.246 178.184 175.900 0.062 0.000 1.136 124 Y CA 1.248 59.402 58.100 0.090 0.000 1.227 124 Y CB 0.318 38.851 38.460 0.122 0.000 0.991 124 Y HN 0.254 nan 8.280 nan 0.000 0.545 125 V N -3.285 116.732 119.914 0.171 0.000 3.477 125 V HA 0.225 4.348 4.120 0.005 0.000 0.297 125 V C 0.222 176.355 176.094 0.064 0.000 1.433 125 V CA -0.423 61.944 62.300 0.110 0.000 1.052 125 V CB -0.205 31.685 31.823 0.112 0.000 0.895 125 V HN -0.014 nan 8.190 nan 0.000 0.438 126 Q N 1.886 121.713 119.800 0.046 0.000 2.274 126 Q HA 0.362 4.705 4.340 0.005 0.000 0.280 126 Q C 1.401 177.413 176.000 0.021 0.000 1.047 126 Q CA 1.213 57.031 55.803 0.026 0.000 0.907 126 Q CB 0.708 29.452 28.738 0.009 0.000 1.171 126 Q HN 0.992 nan 8.270 nan 0.000 0.381 127 G N 1.890 110.702 108.800 0.019 0.000 2.184 127 G HA2 -0.322 3.641 3.960 0.005 0.000 0.264 127 G HA3 -0.322 3.641 3.960 0.005 0.000 0.264 127 G C 0.683 175.593 174.900 0.017 0.000 0.975 127 G CA 0.229 45.339 45.100 0.016 0.000 0.642 127 G HN 0.673 nan 8.290 nan 0.000 0.536 128 c N 0.858 119.471 118.600 0.022 0.000 2.626 128 c HA 0.539 5.112 4.570 0.005 0.000 0.266 128 c C 2.274 176.374 174.090 0.018 0.000 1.317 128 c CA 0.390 56.730 56.329 0.019 0.000 1.716 128 c CB -1.014 41.509 42.510 0.022 0.000 1.819 128 c HN 2.060 nan 8.230 nan 0.000 0.578 129 G N 1.447 110.258 108.800 0.019 0.000 2.221 129 G HA2 -0.157 3.806 3.960 0.005 0.000 0.265 129 G HA3 -0.157 3.806 3.960 0.005 0.000 0.265 129 G C 0.012 174.924 174.900 0.020 0.000 1.041 129 G CA 0.640 45.750 45.100 0.018 0.000 0.807 129 G HN 0.915 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.930 119.914 0.027 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.319 62.300 0.031 0.000 1.235 130 V CB 0.000 31.845 31.823 0.036 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556