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 208l_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS 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 0.000 176.554 176.600 -0.077 0.000 0.988 1 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 1 K CB 0.000 32.342 32.500 -0.264 0.000 1.064 2 V N 5.681 125.558 119.914 -0.061 0.000 2.368 2 V HA 0.332 4.456 4.120 0.006 0.000 0.266 2 V C 0.149 176.241 176.094 -0.003 0.000 1.045 2 V CA -0.333 61.983 62.300 0.027 0.000 0.899 2 V CB -0.083 31.757 31.823 0.028 0.000 1.006 2 V HN 0.550 nan 8.190 nan 0.000 0.470 3 F N 2.733 122.685 119.950 0.003 0.000 2.440 3 F HA 0.292 4.823 4.527 0.005 0.000 0.323 3 F C 1.156 176.933 175.800 -0.038 0.000 1.192 3 F CA 0.117 58.087 58.000 -0.049 0.000 1.252 3 F CB 0.605 39.525 39.000 -0.133 0.000 1.214 3 F HN 0.405 nan 8.300 nan 0.000 0.578 4 E N 0.752 121.053 120.200 0.169 0.000 2.250 4 E HA 0.193 4.547 4.350 0.006 0.000 0.269 4 E C 0.926 177.505 176.600 -0.037 0.000 1.018 4 E CA -0.544 55.900 56.400 0.072 0.000 0.873 4 E CB 1.494 31.220 29.700 0.042 0.000 1.134 4 E HN 0.552 nan 8.360 nan 0.000 0.403 5 R N 1.239 121.704 120.500 -0.058 0.000 2.082 5 R HA -0.159 4.185 4.340 0.006 0.000 0.234 5 R C 1.924 178.127 176.300 -0.161 0.000 1.136 5 R CA 2.168 58.153 56.100 -0.192 0.000 0.935 5 R CB -0.407 29.899 30.300 0.011 0.000 0.842 5 R HN 0.572 nan 8.270 nan 0.000 0.430 6 c N 0.748 119.314 118.600 -0.056 0.000 2.435 6 c HA -0.046 4.528 4.570 0.006 0.000 0.279 6 c C 2.587 176.656 174.090 -0.035 0.000 1.321 6 c CA 0.840 57.147 56.329 -0.036 0.000 1.752 6 c CB -0.843 41.663 42.510 -0.007 0.000 1.959 6 c HN 0.667 nan 8.230 nan 0.000 0.500 7 E N 0.867 121.063 120.200 -0.006 0.000 2.051 7 E HA -0.256 4.098 4.350 0.006 0.000 0.192 7 E C 2.079 178.689 176.600 0.016 0.000 0.991 7 E CA 1.364 57.793 56.400 0.048 0.000 0.799 7 E CB -0.277 29.495 29.700 0.121 0.000 0.748 7 E HN 0.507 nan 8.360 nan 0.000 0.449 8 L N 1.195 122.359 121.223 -0.100 0.000 2.017 8 L HA -0.081 4.263 4.340 0.006 0.000 0.208 8 L C 2.430 179.113 176.870 -0.312 0.000 1.073 8 L CA 2.367 56.937 54.840 -0.449 0.000 0.745 8 L CB -0.856 40.739 42.059 -0.772 0.000 0.894 8 L HN 0.212 nan 8.230 nan 0.000 0.432 9 A N -0.520 122.173 122.820 -0.212 0.000 1.978 9 A HA -0.221 4.102 4.320 0.006 0.000 0.220 9 A C 2.423 179.964 177.584 -0.071 0.000 1.170 9 A CA 1.884 53.855 52.037 -0.110 0.000 0.636 9 A CB -0.552 18.418 19.000 -0.051 0.000 0.810 9 A HN 0.550 nan 8.150 nan 0.000 0.448 10 R N -1.341 119.122 120.500 -0.062 0.000 2.093 10 R HA -0.034 4.310 4.340 0.006 0.000 0.224 10 R C 2.249 178.519 176.300 -0.050 0.000 1.101 10 R CA 1.520 57.599 56.100 -0.036 0.000 0.979 10 R CB -0.633 29.658 30.300 -0.015 0.000 0.877 10 R HN 0.506 nan 8.270 nan 0.000 0.441 11 T N 1.990 116.501 114.554 -0.073 0.000 2.684 11 T HA -0.120 4.234 4.350 0.006 0.000 0.267 11 T C 1.896 176.522 174.700 -0.124 0.000 1.036 11 T CA 1.147 63.197 62.100 -0.082 0.000 1.148 11 T CB -0.180 68.623 68.868 -0.108 0.000 0.863 11 T HN 0.123 nan 8.240 nan 0.000 0.436 12 L N 0.500 121.620 121.223 -0.172 0.000 2.083 12 L HA -0.089 4.255 4.340 0.006 0.000 0.209 12 L C 2.630 179.423 176.870 -0.129 0.000 1.083 12 L CA 1.073 55.802 54.840 -0.184 0.000 0.752 12 L CB -0.396 41.549 42.059 -0.191 0.000 0.899 12 L HN 0.168 nan 8.230 nan 0.000 0.433 13 K N 0.635 120.990 120.400 -0.075 0.000 2.057 13 K HA -0.158 4.166 4.320 0.006 0.000 0.207 13 K C 2.167 178.743 176.600 -0.040 0.000 1.049 13 K CA 1.449 57.716 56.287 -0.033 0.000 0.931 13 K CB -0.127 32.367 32.500 -0.011 0.000 0.714 13 K HN 0.045 nan 8.250 nan 0.000 0.440 14 R N -0.171 120.300 120.500 -0.048 0.000 2.096 14 R HA -0.008 4.336 4.340 0.006 0.000 0.235 14 R C 1.912 178.177 176.300 -0.059 0.000 1.127 14 R CA 1.418 57.493 56.100 -0.042 0.000 0.968 14 R CB -0.273 30.005 30.300 -0.036 0.000 0.861 14 R HN 0.228 nan 8.270 nan 0.000 0.440 15 L N -0.343 120.826 121.223 -0.091 0.000 2.610 15 L HA 0.101 4.444 4.340 0.006 0.000 0.232 15 L C 0.993 177.774 176.870 -0.148 0.000 1.149 15 L CA 0.467 55.234 54.840 -0.122 0.000 0.872 15 L CB 0.120 42.088 42.059 -0.153 0.000 0.992 15 L HN 0.464 nan 8.230 nan 0.000 0.447 16 G N -0.758 107.979 108.800 -0.106 0.000 2.137 16 G HA2 -0.281 3.682 3.960 0.006 0.000 0.237 16 G HA3 -0.281 3.682 3.960 0.006 0.000 0.237 16 G C 0.804 175.656 174.900 -0.079 0.000 1.002 16 G CA 0.234 45.289 45.100 -0.075 0.000 0.702 16 G HN 0.124 nan 8.290 nan 0.000 0.515 17 M N 0.232 119.755 119.600 -0.128 0.000 2.419 17 M HA 0.102 4.586 4.480 0.006 0.000 0.264 17 M C 1.013 177.471 176.300 0.263 0.000 1.082 17 M CA 0.510 55.743 55.300 -0.111 0.000 1.119 17 M CB -0.734 31.537 32.600 -0.549 0.000 1.398 17 M HN 0.358 nan 8.290 nan 0.000 0.453 18 D N 0.813 121.324 120.400 0.186 0.000 2.363 18 D HA 0.311 4.954 4.640 0.006 0.000 0.263 18 D C 1.170 177.590 176.300 0.199 0.000 1.258 18 D CA 1.414 55.542 54.000 0.212 0.000 0.907 18 D CB 0.170 41.046 40.800 0.126 0.000 1.107 18 D HN 0.537 nan 8.370 nan 0.000 0.495 19 G N 3.415 112.333 108.800 0.197 0.000 2.159 19 G HA2 -0.335 3.629 3.960 0.006 0.000 0.256 19 G HA3 -0.335 3.629 3.960 0.006 0.000 0.256 19 G C 0.139 175.112 174.900 0.123 0.000 0.977 19 G CA 0.155 45.325 45.100 0.118 0.000 0.652 19 G HN 0.598 nan 8.290 nan 0.000 0.531 20 Y N 0.961 121.341 120.300 0.134 0.000 2.605 20 Y HA 0.364 4.918 4.550 0.006 0.000 0.336 20 Y C 1.386 177.332 175.900 0.076 0.000 1.111 20 Y CA 0.481 58.658 58.100 0.129 0.000 1.422 20 Y CB 0.326 38.908 38.460 0.204 0.000 1.193 20 Y HN 0.511 nan 8.280 nan 0.000 0.526 21 R N 3.950 124.136 120.500 -0.523 0.000 3.878 21 R HA -0.205 4.138 4.340 0.006 0.000 0.330 21 R C 0.752 176.925 176.300 -0.212 0.000 1.186 21 R CA 1.325 57.193 56.100 -0.387 0.000 0.885 21 R CB -1.662 28.410 30.300 -0.380 0.000 1.377 21 R HN 1.540 nan 8.270 nan 0.000 0.523 22 G N -1.366 107.345 108.800 -0.148 0.000 2.157 22 G HA2 -0.301 3.663 3.960 0.006 0.000 0.248 22 G HA3 -0.301 3.663 3.960 0.006 0.000 0.248 22 G C 0.192 175.021 174.900 -0.118 0.000 0.979 22 G CA 0.157 45.194 45.100 -0.106 0.000 0.650 22 G HN 0.399 nan 8.290 nan 0.000 0.529 23 I N 2.960 123.442 120.570 -0.147 0.000 2.291 23 I HA 0.375 4.549 4.170 0.006 0.000 0.290 23 I C 1.257 177.296 176.117 -0.130 0.000 1.050 23 I CA -0.193 60.941 61.300 -0.277 0.000 1.245 23 I CB 1.225 38.827 38.000 -0.663 0.000 1.405 23 I HN 0.320 nan 8.210 nan 0.000 0.478 24 S N 5.232 120.887 115.700 -0.076 0.000 2.587 24 S HA 0.059 4.533 4.470 0.006 0.000 0.260 24 S C 0.928 175.614 174.600 0.142 0.000 1.353 24 S CA -0.564 57.667 58.200 0.052 0.000 0.995 24 S CB 0.964 64.201 63.200 0.062 0.000 0.912 24 S HN 0.593 nan 8.310 nan 0.000 0.568 25 L N 1.235 122.587 121.223 0.214 0.000 2.109 25 L HA 0.151 4.495 4.340 0.006 0.000 0.207 25 L C 2.630 179.644 176.870 0.240 0.000 1.086 25 L CA 2.003 57.016 54.840 0.288 0.000 0.760 25 L CB -1.507 40.660 42.059 0.180 0.000 0.910 25 L HN 0.933 nan 8.230 nan 0.000 0.437 26 A N -0.354 122.574 122.820 0.181 0.000 1.917 26 A HA -0.264 4.060 4.320 0.006 0.000 0.219 26 A C 2.132 179.812 177.584 0.160 0.000 1.182 26 A CA 2.139 54.296 52.037 0.200 0.000 0.633 26 A CB -0.795 18.322 19.000 0.195 0.000 0.819 26 A HN 0.619 nan 8.150 nan 0.000 0.448 27 N N -1.530 117.238 118.700 0.113 0.000 2.270 27 N HA -0.133 4.611 4.740 0.006 0.000 0.181 27 N C 1.584 177.121 175.510 0.045 0.000 1.016 27 N CA 1.098 54.210 53.050 0.103 0.000 0.870 27 N CB -0.304 38.217 38.487 0.056 0.000 0.979 27 N HN 0.791 nan 8.380 nan 0.000 0.431 28 W N 0.837 122.145 121.300 0.013 0.000 2.402 28 W HA 0.039 4.702 4.660 0.005 0.000 0.286 28 W C 2.236 178.791 176.519 0.061 0.000 1.221 28 W CA 0.013 57.346 57.345 -0.020 0.000 1.257 28 W CB 0.077 29.524 29.460 -0.020 0.000 1.120 28 W HN 0.001 nan 8.180 nan 0.000 0.551 29 M N -1.129 118.628 119.600 0.262 0.000 2.156 29 M HA -0.149 4.334 4.480 0.006 0.000 0.264 29 M C 2.208 178.491 176.300 -0.029 0.000 1.067 29 M CA 1.014 56.412 55.300 0.163 0.000 1.131 29 M CB -1.851 30.857 32.600 0.181 0.000 1.368 29 M HN 0.123 nan 8.290 nan 0.000 0.416 30 c N 0.821 119.220 118.600 -0.335 0.000 2.413 30 c HA -0.175 4.399 4.570 0.006 0.000 0.277 30 c C 2.830 176.916 174.090 -0.006 0.000 1.228 30 c CA 1.031 57.006 56.329 -0.590 0.000 1.731 30 c CB -1.245 40.990 42.510 -0.459 0.000 2.042 30 c HN 0.520 nan 8.230 nan 0.000 0.468 31 L N 2.169 123.486 121.223 0.157 0.000 1.970 31 L HA 0.009 4.352 4.340 0.006 0.000 0.212 31 L C 2.672 179.627 176.870 0.142 0.000 1.071 31 L CA 2.907 57.858 54.840 0.186 0.000 0.751 31 L CB -1.245 40.829 42.059 0.025 0.000 0.889 31 L HN 0.363 nan 8.230 nan 0.000 0.432 32 A N -0.604 122.351 122.820 0.225 0.000 1.940 32 A HA -0.277 4.047 4.320 0.006 0.000 0.219 32 A C 2.311 179.868 177.584 -0.045 0.000 1.176 32 A CA 2.095 54.212 52.037 0.133 0.000 0.631 32 A CB -0.701 18.348 19.000 0.082 0.000 0.814 32 A HN 0.529 nan 8.150 nan 0.000 0.446 33 K N -0.585 119.720 120.400 -0.159 0.000 2.009 33 K HA -0.187 4.137 4.320 0.006 0.000 0.210 33 K C 1.504 177.659 176.600 -0.742 0.000 1.049 33 K CA 2.083 57.911 56.287 -0.765 0.000 0.929 33 K CB -0.736 31.332 32.500 -0.721 0.000 0.714 33 K HN 0.629 nan 8.250 nan 0.000 0.440 34 W N 1.090 122.331 121.300 -0.098 0.000 2.678 34 W HA 0.086 4.748 4.660 0.003 0.000 0.256 34 W C 1.947 178.463 176.519 -0.006 0.000 1.280 34 W CA 0.146 57.465 57.345 -0.043 0.000 1.345 34 W CB 0.292 29.742 29.460 -0.016 0.000 1.118 34 W HN 0.131 nan 8.180 nan 0.000 0.629 35 E N -0.377 119.886 120.200 0.105 0.000 2.086 35 E HA -0.069 4.284 4.350 0.006 0.000 0.190 35 E C 1.878 178.515 176.600 0.060 0.000 0.975 35 E CA 1.666 58.138 56.400 0.121 0.000 0.813 35 E CB -0.394 29.381 29.700 0.125 0.000 0.768 35 E HN 0.293 nan 8.360 nan 0.000 0.457 36 S N -2.082 113.603 115.700 -0.024 0.000 2.787 36 S HA 0.335 4.809 4.470 0.006 0.000 0.255 36 S C 1.350 175.883 174.600 -0.111 0.000 1.051 36 S CA 0.407 58.588 58.200 -0.032 0.000 1.124 36 S CB 1.008 64.204 63.200 -0.006 0.000 1.104 36 S HN 0.246 nan 8.310 nan 0.000 0.623 37 G N 1.387 110.021 108.800 -0.277 0.000 2.179 37 G HA2 -0.322 3.642 3.960 0.006 0.000 0.257 37 G HA3 -0.322 3.642 3.960 0.006 0.000 0.257 37 G C 0.307 174.970 174.900 -0.394 0.000 1.010 37 G CA 0.279 45.096 45.100 -0.471 0.000 0.736 37 G HN 0.953 nan 8.290 nan 0.000 0.513 38 Y N -3.005 117.235 120.300 -0.100 0.000 4.716 38 Y HA -0.168 4.386 4.550 0.007 0.000 0.245 38 Y C 0.659 176.576 175.900 0.028 0.000 1.061 38 Y CA 0.221 58.281 58.100 -0.067 0.000 2.094 38 Y CB -2.253 36.197 38.460 -0.018 0.000 1.598 38 Y HN 0.725 nan 8.280 nan 0.000 0.687 39 N N 0.861 119.629 118.700 0.113 0.000 2.424 39 N HA 0.361 5.104 4.740 0.006 0.000 0.271 39 N C 1.016 176.573 175.510 0.078 0.000 0.985 39 N CA 0.380 53.489 53.050 0.098 0.000 0.921 39 N CB 1.309 39.828 38.487 0.052 0.000 1.149 39 N HN 0.213 nan 8.380 nan 0.000 0.492 40 T N 1.497 116.110 114.554 0.098 0.000 2.867 40 T HA -0.081 4.272 4.350 0.006 0.000 0.268 40 T C 1.400 176.148 174.700 0.080 0.000 1.057 40 T CA 0.976 63.125 62.100 0.081 0.000 1.136 40 T CB -0.091 68.833 68.868 0.093 0.000 0.874 40 T HN 0.506 nan 8.240 nan 0.000 0.466 41 R N 1.785 122.327 120.500 0.069 0.000 2.148 41 R HA 0.304 4.648 4.340 0.006 0.000 0.227 41 R C 1.523 177.878 176.300 0.092 0.000 1.103 41 R CA 0.502 56.647 56.100 0.076 0.000 0.983 41 R CB -0.786 29.545 30.300 0.053 0.000 0.874 41 R HN 0.510 nan 8.270 nan 0.000 0.451 42 A N 2.395 125.261 122.820 0.077 0.000 2.589 42 A HA -0.060 4.264 4.320 0.006 0.000 0.259 42 A C 0.242 177.876 177.584 0.083 0.000 1.000 42 A CA 0.949 53.029 52.037 0.071 0.000 0.847 42 A CB -0.345 18.692 19.000 0.061 0.000 0.885 42 A HN 0.386 nan 8.150 nan 0.000 0.508 43 T N 0.505 115.087 114.554 0.047 0.000 2.881 43 T HA 0.558 4.912 4.350 0.006 0.000 0.291 43 T C -0.767 173.919 174.700 -0.025 0.000 0.990 43 T CA -0.787 61.299 62.100 -0.023 0.000 0.976 43 T CB 1.293 70.165 68.868 0.006 0.000 0.970 43 T HN 0.643 nan 8.240 nan 0.000 0.438 44 N N 2.265 120.929 118.700 -0.059 0.000 2.573 44 N HA 0.307 5.051 4.740 0.006 0.000 0.262 44 N C -1.334 174.183 175.510 0.011 0.000 1.029 44 N CA -0.718 52.334 53.050 0.004 0.000 0.882 44 N CB 0.732 39.237 38.487 0.030 0.000 1.204 44 N HN 0.708 nan 8.380 nan 0.000 0.519 45 Y N 3.008 123.267 120.300 -0.069 0.000 2.411 45 Y HA 0.319 4.872 4.550 0.005 0.000 0.333 45 Y C -0.188 175.700 175.900 -0.020 0.000 1.186 45 Y CA 0.040 58.107 58.100 -0.055 0.000 1.381 45 Y CB 0.677 39.116 38.460 -0.036 0.000 1.273 45 Y HN 0.501 nan 8.280 nan 0.000 0.546 46 N N 5.760 123.983 118.700 -0.795 0.000 3.012 46 N HA 0.225 4.969 4.740 0.006 0.000 0.270 46 N C 0.806 175.874 175.510 -0.738 0.000 1.469 46 N CA 0.480 53.207 53.050 -0.538 0.000 0.928 46 N CB 1.128 39.450 38.487 -0.274 0.000 1.219 46 N HN 0.874 nan 8.380 nan 0.000 0.492 47 A N 1.164 123.544 122.820 -0.733 0.000 1.984 47 A HA -0.273 4.051 4.320 0.006 0.000 0.224 47 A C 2.134 179.631 177.584 -0.145 0.000 1.256 47 A CA 2.586 54.457 52.037 -0.277 0.000 0.679 47 A CB -1.048 17.999 19.000 0.079 0.000 0.829 47 A HN 0.517 nan 8.150 nan 0.000 0.483 48 G N 0.127 108.849 108.800 -0.130 0.000 2.511 48 G HA2 -0.287 3.676 3.960 0.006 0.000 0.216 48 G HA3 -0.287 3.676 3.960 0.006 0.000 0.216 48 G C 1.169 176.026 174.900 -0.073 0.000 1.218 48 G CA 1.368 46.426 45.100 -0.070 0.000 0.788 48 G HN 0.803 nan 8.290 nan 0.000 0.560 49 D N -0.401 119.937 120.400 -0.104 0.000 2.349 49 D HA 0.013 4.657 4.640 0.006 0.000 0.214 49 D C 0.548 176.786 176.300 -0.104 0.000 1.063 49 D CA -0.242 53.710 54.000 -0.079 0.000 0.847 49 D CB -0.080 40.684 40.800 -0.059 0.000 0.933 49 D HN 0.289 nan 8.370 nan 0.000 0.513 50 R N 0.492 120.874 120.500 -0.197 0.000 3.336 50 R HA -0.144 4.199 4.340 0.006 0.000 0.260 50 R C -0.154 176.075 176.300 -0.119 0.000 1.032 50 R CA 0.725 56.711 56.100 -0.190 0.000 0.693 50 R CB -2.386 27.951 30.300 0.062 0.000 1.134 50 R HN 0.501 nan 8.270 nan 0.000 0.433 51 S N -1.533 114.032 115.700 -0.226 0.000 2.766 51 S HA 0.795 5.268 4.470 0.006 0.000 0.307 51 S C 0.060 174.609 174.600 -0.084 0.000 1.121 51 S CA -0.650 57.502 58.200 -0.079 0.000 0.980 51 S CB 2.681 65.851 63.200 -0.050 0.000 1.159 51 S HN 0.123 nan 8.310 nan 0.000 0.546 52 T N 1.208 115.757 114.554 -0.008 0.000 2.912 52 T HA 0.497 4.851 4.350 0.006 0.000 0.299 52 T C -1.923 172.678 174.700 -0.165 0.000 1.052 52 T CA -0.813 61.203 62.100 -0.140 0.000 0.996 52 T CB 1.420 70.100 68.868 -0.313 0.000 1.070 52 T HN 0.622 nan 8.240 nan 0.000 0.465 53 D N 1.853 122.146 120.400 -0.179 0.000 2.233 53 D HA 0.362 5.006 4.640 0.006 0.000 0.240 53 D C -0.919 175.322 176.300 -0.099 0.000 1.074 53 D CA -0.147 53.857 54.000 0.006 0.000 0.838 53 D CB 1.392 42.255 40.800 0.105 0.000 1.124 53 D HN 0.439 nan 8.370 nan 0.000 0.475 54 Y N 0.455 120.871 120.300 0.193 0.000 2.393 54 Y HA 0.473 5.027 4.550 0.007 0.000 0.341 54 Y C 1.258 177.253 175.900 0.159 0.000 0.988 54 Y CA -0.237 57.960 58.100 0.161 0.000 1.078 54 Y CB 2.040 40.590 38.460 0.148 0.000 1.203 54 Y HN 0.664 nan 8.280 nan 0.000 0.453 55 G N 2.157 111.130 108.800 0.287 0.000 2.645 55 G HA2 -0.310 3.654 3.960 0.006 0.000 0.239 55 G HA3 -0.310 3.654 3.960 0.006 0.000 0.239 55 G C 0.827 175.776 174.900 0.081 0.000 1.331 55 G CA 0.056 45.256 45.100 0.166 0.000 0.890 55 G HN 0.803 nan 8.290 nan 0.000 0.572 56 I N -0.870 119.673 120.570 -0.045 0.000 2.248 56 I HA -0.124 4.049 4.170 0.006 0.000 0.248 56 I C 2.141 178.098 176.117 -0.267 0.000 1.107 56 I CA 1.953 63.115 61.300 -0.230 0.000 1.373 56 I CB -0.171 37.549 38.000 -0.467 0.000 1.055 56 I HN 0.375 nan 8.210 nan 0.000 0.418 57 F N 0.410 120.386 119.950 0.042 0.000 2.727 57 F HA 0.166 4.697 4.527 0.007 0.000 0.302 57 F C 0.854 176.759 175.800 0.174 0.000 1.097 57 F CA -0.314 57.688 58.000 0.003 0.000 1.330 57 F CB -0.250 38.727 39.000 -0.037 0.000 1.084 57 F HN 0.026 nan 8.300 nan 0.000 0.578 58 Q N 1.138 121.143 119.800 0.343 0.000 2.452 58 Q HA -0.197 4.147 4.340 0.006 0.000 0.318 58 Q C -0.319 175.971 176.000 0.484 0.000 1.386 58 Q CA 0.480 56.497 55.803 0.356 0.000 0.872 58 Q CB -1.653 27.265 28.738 0.300 0.000 1.151 58 Q HN 0.249 nan 8.270 nan 0.000 0.417 59 I N 0.846 121.712 120.570 0.493 0.000 2.556 59 I HA 0.061 4.235 4.170 0.006 0.000 0.284 59 I C 1.312 177.718 176.117 0.480 0.000 1.114 59 I CA 0.186 61.789 61.300 0.505 0.000 1.418 59 I CB 0.314 38.586 38.000 0.452 0.000 1.394 59 I HN 0.190 nan 8.210 nan 0.000 0.552 60 N N 4.038 123.023 118.700 0.475 0.000 2.488 60 N HA 0.013 4.757 4.740 0.006 0.000 0.274 60 N C 0.990 176.710 175.510 0.350 0.000 1.111 60 N CA -0.107 53.169 53.050 0.377 0.000 0.974 60 N CB 1.180 39.868 38.487 0.336 0.000 1.089 60 N HN 0.635 nan 8.380 nan 0.000 0.465 61 S N 3.193 119.072 115.700 0.299 0.000 2.555 61 S HA -0.088 4.386 4.470 0.006 0.000 0.230 61 S C 1.625 176.221 174.600 -0.008 0.000 0.978 61 S CA 0.351 58.680 58.200 0.215 0.000 0.934 61 S CB 0.055 63.462 63.200 0.345 0.000 0.766 61 S HN 0.683 nan 8.310 nan 0.000 0.533 62 R N -0.034 120.394 120.500 -0.120 0.000 2.080 62 R HA 0.089 4.433 4.340 0.006 0.000 0.222 62 R C 1.281 177.138 176.300 -0.738 0.000 1.107 62 R CA 1.105 56.936 56.100 -0.448 0.000 0.980 62 R CB -0.141 29.790 30.300 -0.615 0.000 0.879 62 R HN 0.532 nan 8.270 nan 0.000 0.439 63 Y N -2.658 117.402 120.300 -0.401 0.000 2.522 63 Y HA 0.122 4.676 4.550 0.006 0.000 0.277 63 Y C 0.923 176.161 175.900 -1.103 0.000 1.104 63 Y CA 0.194 57.749 58.100 -0.909 0.000 1.260 63 Y CB 0.281 37.946 38.460 -1.324 0.000 1.151 63 Y HN 0.085 nan 8.280 nan 0.000 0.539 64 W N -1.441 119.927 121.300 0.114 0.000 2.835 64 W HA 0.373 5.037 4.660 0.005 0.000 0.278 64 W C 0.104 176.678 176.519 0.091 0.000 1.075 64 W CA -0.532 56.880 57.345 0.112 0.000 1.439 64 W CB 0.355 29.903 29.460 0.148 0.000 0.927 64 W HN -0.057 nan 8.180 nan 0.000 0.604 65 c N 1.344 120.062 118.600 0.197 0.000 2.994 65 c HA 0.798 5.371 4.570 0.006 0.000 0.305 65 c C -0.782 173.325 174.090 0.028 0.000 1.251 65 c CA -1.159 55.244 56.329 0.122 0.000 1.478 65 c CB 0.729 43.312 42.510 0.122 0.000 1.922 65 c HN 0.331 nan 8.230 nan 0.000 0.472 66 N N -0.080 118.621 118.700 0.002 0.000 2.314 66 N HA 0.590 5.333 4.740 0.006 0.000 0.294 66 N C -0.469 175.031 175.510 -0.017 0.000 1.029 66 N CA -0.401 52.640 53.050 -0.016 0.000 0.845 66 N CB 1.485 39.948 38.487 -0.040 0.000 1.321 66 N HN 0.765 nan 8.380 nan 0.000 0.481 67 D N 0.459 120.871 120.400 0.019 0.000 2.395 67 D HA 0.200 4.843 4.640 0.006 0.000 0.213 67 D C 1.317 177.643 176.300 0.043 0.000 1.110 67 D CA 0.023 54.045 54.000 0.037 0.000 0.835 67 D CB -0.117 40.772 40.800 0.150 0.000 0.965 67 D HN 0.824 nan 8.370 nan 0.000 0.505 68 G N 1.884 110.699 108.800 0.024 0.000 2.480 68 G HA2 -0.523 3.441 3.960 0.006 0.000 0.246 68 G HA3 -0.523 3.441 3.960 0.006 0.000 0.246 68 G C 1.258 176.174 174.900 0.026 0.000 1.073 68 G CA 1.031 46.142 45.100 0.018 0.000 0.643 68 G HN 0.609 nan 8.290 nan 0.000 0.525 69 K N 0.015 120.445 120.400 0.051 0.000 2.228 69 K HA 0.232 4.555 4.320 0.006 0.000 0.202 69 K C 0.883 177.517 176.600 0.057 0.000 1.051 69 K CA 1.224 57.545 56.287 0.057 0.000 0.960 69 K CB -0.318 32.228 32.500 0.076 0.000 0.743 69 K HN 0.281 nan 8.250 nan 0.000 0.458 70 T N 5.034 119.622 114.554 0.057 0.000 2.829 70 T HA 0.082 4.435 4.350 0.006 0.000 0.293 70 T C -2.238 172.452 174.700 -0.017 0.000 0.970 70 T CA -1.032 61.084 62.100 0.028 0.000 1.168 70 T CB 0.599 69.474 68.868 0.011 0.000 0.911 70 T HN 0.258 nan 8.240 nan 0.000 0.535 71 P HA 0.236 nan 4.420 nan 0.000 0.275 71 P C 0.463 177.716 177.300 -0.079 0.000 1.228 71 P CA -0.205 62.874 63.100 -0.036 0.000 0.786 71 P CB 0.455 32.144 31.700 -0.019 0.000 0.927 72 G N 1.125 109.876 108.800 -0.082 0.000 2.325 72 G HA2 0.094 4.058 3.960 0.006 0.000 0.274 72 G HA3 0.094 4.058 3.960 0.006 0.000 0.274 72 G C 0.037 174.827 174.900 -0.184 0.000 0.921 72 G CA 0.172 45.203 45.100 -0.116 0.000 1.340 72 G HN 0.849 nan 8.290 nan 0.000 0.447 73 A N 0.747 123.464 122.820 -0.172 0.000 2.569 73 A HA 0.975 5.298 4.320 0.006 0.000 0.290 73 A C 0.346 177.796 177.584 -0.224 0.000 1.136 73 A CA -0.084 51.813 52.037 -0.234 0.000 0.710 73 A CB 1.244 20.132 19.000 -0.187 0.000 1.303 73 A HN 2.018 nan 8.150 nan 0.000 0.413 74 V N 1.032 120.759 119.914 -0.312 0.000 2.599 74 V HA 0.167 4.291 4.120 0.006 0.000 0.300 74 V C 0.600 176.552 176.094 -0.235 0.000 1.034 74 V CA -0.118 61.952 62.300 -0.384 0.000 1.115 74 V CB -0.742 30.641 31.823 -0.733 0.000 0.934 74 V HN 0.979 nan 8.190 nan 0.000 0.485 75 N N 3.228 121.874 118.700 -0.091 0.000 2.374 75 N HA 0.217 4.961 4.740 0.006 0.000 0.241 75 N C 0.548 176.116 175.510 0.096 0.000 1.262 75 N CA -0.129 52.938 53.050 0.029 0.000 0.880 75 N CB 0.855 39.382 38.487 0.067 0.000 1.105 75 N HN 1.003 nan 8.380 nan 0.000 0.438 76 A N 0.649 123.504 122.820 0.059 0.000 2.900 76 A HA 0.318 4.641 4.320 0.006 0.000 0.246 76 A C 1.095 178.722 177.584 0.071 0.000 1.725 76 A CA 0.146 52.219 52.037 0.060 0.000 1.400 76 A CB -1.174 17.843 19.000 0.029 0.000 0.973 76 A HN 0.833 nan 8.150 nan 0.000 0.635 77 A N -1.066 121.825 122.820 0.117 0.000 2.226 77 A HA 0.266 4.590 4.320 0.006 0.000 0.207 77 A C 1.130 178.726 177.584 0.021 0.000 1.293 77 A CA -0.061 52.008 52.037 0.054 0.000 0.968 77 A CB -0.169 18.853 19.000 0.037 0.000 1.044 77 A HN 0.660 nan 8.150 nan 0.000 0.493 78 H N -0.908 118.169 119.070 0.012 0.000 1.964 78 H HA 0.280 4.839 4.556 0.006 0.000 0.305 78 H C -0.325 175.019 175.328 0.026 0.000 1.823 78 H CA 0.107 56.171 56.048 0.027 0.000 1.402 78 H CB 0.204 29.984 29.762 0.030 0.000 1.726 78 H HN 0.298 nan 8.280 nan 0.000 0.586 79 L N 0.697 122.042 121.223 0.204 0.000 2.350 79 L HA 0.133 4.476 4.340 0.006 0.000 0.275 79 L C 0.413 177.332 176.870 0.083 0.000 1.099 79 L CA -0.130 54.779 54.840 0.115 0.000 0.808 79 L CB 1.227 43.363 42.059 0.128 0.000 1.149 79 L HN 0.372 nan 8.230 nan 0.000 0.442 80 S N 2.714 118.432 115.700 0.030 0.000 2.565 80 S HA 0.074 4.547 4.470 0.006 0.000 0.276 80 S C 1.168 175.724 174.600 -0.074 0.000 1.326 80 S CA -0.787 57.401 58.200 -0.019 0.000 1.045 80 S CB 1.051 64.235 63.200 -0.027 0.000 0.918 80 S HN 0.890 nan 8.310 nan 0.000 0.505 81 c N 3.334 121.825 118.600 -0.182 0.000 2.419 81 c HA -0.045 4.529 4.570 0.006 0.000 0.283 81 c C 2.938 176.782 174.090 -0.410 0.000 1.373 81 c CA 0.972 57.047 56.329 -0.424 0.000 1.781 81 c CB -1.979 39.962 42.510 -0.948 0.000 1.886 81 c HN 1.015 nan 8.230 nan 0.000 0.520 82 S N 2.206 117.760 115.700 -0.243 0.000 2.383 82 S HA -0.163 4.311 4.470 0.006 0.000 0.229 82 S C 2.018 176.577 174.600 -0.068 0.000 1.030 82 S CA 1.388 59.509 58.200 -0.131 0.000 1.002 82 S CB -0.641 62.519 63.200 -0.067 0.000 0.829 82 S HN 0.651 nan 8.310 nan 0.000 0.467 83 A N 1.840 124.629 122.820 -0.051 0.000 2.084 83 A HA 0.095 4.419 4.320 0.006 0.000 0.221 83 A C 2.105 179.695 177.584 0.009 0.000 1.161 83 A CA 1.346 53.376 52.037 -0.011 0.000 0.653 83 A CB -0.836 18.166 19.000 0.003 0.000 0.802 83 A HN 0.623 nan 8.150 nan 0.000 0.457 84 L N -1.192 120.034 121.223 0.004 0.000 2.591 84 L HA 0.151 4.495 4.340 0.006 0.000 0.228 84 L C 1.124 178.043 176.870 0.082 0.000 1.133 84 L CA 0.058 54.935 54.840 0.062 0.000 0.880 84 L CB -0.153 41.975 42.059 0.114 0.000 1.033 84 L HN 0.307 nan 8.230 nan 0.000 0.450 85 L N -1.070 120.186 121.223 0.056 0.000 2.766 85 L HA 0.201 4.545 4.340 0.006 0.000 0.242 85 L C 0.705 177.605 176.870 0.049 0.000 1.136 85 L CA -0.160 54.727 54.840 0.078 0.000 0.933 85 L CB 0.089 42.202 42.059 0.091 0.000 1.241 85 L HN 0.277 nan 8.230 nan 0.000 0.522 86 Q N 0.211 120.032 119.800 0.035 0.000 2.382 86 Q HA 0.026 4.369 4.340 0.006 0.000 0.229 86 Q C 0.136 176.152 176.000 0.026 0.000 1.006 86 Q CA -0.451 55.366 55.803 0.023 0.000 0.916 86 Q CB 1.070 29.818 28.738 0.016 0.000 1.235 86 Q HN 0.013 nan 8.270 nan 0.000 0.512 87 D N 0.287 120.689 120.400 0.004 0.000 2.149 87 D HA -0.105 4.539 4.640 0.006 0.000 0.201 87 D C 0.271 176.586 176.300 0.024 0.000 0.972 87 D CA 0.936 54.925 54.000 -0.019 0.000 0.835 87 D CB -0.038 40.720 40.800 -0.070 0.000 0.966 87 D HN 0.438 nan 8.370 nan 0.000 0.476 88 N N 1.035 119.750 118.700 0.025 0.000 2.470 88 N HA 0.035 4.778 4.740 0.006 0.000 0.268 88 N C 0.844 176.388 175.510 0.057 0.000 1.136 88 N CA -0.166 52.913 53.050 0.047 0.000 0.961 88 N CB 0.870 39.368 38.487 0.019 0.000 1.067 88 N HN 0.047 nan 8.380 nan 0.000 0.468 89 I N 1.491 122.104 120.570 0.072 0.000 3.861 89 I HA 0.225 4.399 4.170 0.006 0.000 0.329 89 I C 1.680 177.787 176.117 -0.017 0.000 1.321 89 I CA -0.383 60.925 61.300 0.012 0.000 1.126 89 I CB 0.098 38.060 38.000 -0.062 0.000 1.018 89 I HN 0.380 nan 8.210 nan 0.000 0.407 90 A N 1.951 124.764 122.820 -0.012 0.000 1.917 90 A HA -0.229 4.095 4.320 0.006 0.000 0.219 90 A C 2.023 179.592 177.584 -0.025 0.000 1.182 90 A CA 2.273 54.292 52.037 -0.031 0.000 0.633 90 A CB -0.625 18.361 19.000 -0.024 0.000 0.819 90 A HN 0.551 nan 8.150 nan 0.000 0.448 91 D N -0.183 120.216 120.400 -0.002 0.000 2.117 91 D HA -0.040 4.604 4.640 0.006 0.000 0.198 91 D C 2.263 178.583 176.300 0.034 0.000 0.982 91 D CA 1.350 55.357 54.000 0.013 0.000 0.828 91 D CB -0.234 40.580 40.800 0.023 0.000 0.967 91 D HN 0.462 nan 8.370 nan 0.000 0.464 92 A N 1.012 123.863 122.820 0.053 0.000 1.933 92 A HA -0.116 4.208 4.320 0.006 0.000 0.218 92 A C 2.542 180.203 177.584 0.128 0.000 1.175 92 A CA 0.929 53.038 52.037 0.119 0.000 0.628 92 A CB -0.659 18.406 19.000 0.108 0.000 0.814 92 A HN 0.106 nan 8.150 nan 0.000 0.444 93 V N -0.259 119.679 119.914 0.039 0.000 2.358 93 V HA -0.222 3.901 4.120 0.006 0.000 0.246 93 V C 3.056 179.055 176.094 -0.158 0.000 1.047 93 V CA 1.834 64.089 62.300 -0.076 0.000 1.035 93 V CB -1.121 30.616 31.823 -0.144 0.000 0.658 93 V HN 0.614 nan 8.190 nan 0.000 0.452 94 A N -1.358 121.405 122.820 -0.096 0.000 1.908 94 A HA -0.298 4.025 4.320 0.006 0.000 0.218 94 A C 2.379 179.928 177.584 -0.058 0.000 1.181 94 A CA 2.227 54.210 52.037 -0.090 0.000 0.627 94 A CB -1.184 17.791 19.000 -0.042 0.000 0.818 94 A HN 0.585 nan 8.150 nan 0.000 0.445 95 C N -1.107 118.190 119.300 -0.006 0.000 2.450 95 C HA 0.239 4.702 4.460 0.006 0.000 0.279 95 C C 3.194 178.148 174.990 -0.060 0.000 1.335 95 C CA 0.711 59.743 59.018 0.023 0.000 1.749 95 C CB -1.299 26.506 27.740 0.109 0.000 1.963 95 C HN 0.669 nan 8.230 nan 0.000 0.501 96 A N 0.402 123.177 122.820 -0.076 0.000 1.902 96 A HA -0.189 4.135 4.320 0.006 0.000 0.217 96 A C 2.208 179.751 177.584 -0.068 0.000 1.181 96 A CA 1.712 53.667 52.037 -0.137 0.000 0.623 96 A CB -0.547 18.126 19.000 -0.544 0.000 0.818 96 A HN 0.719 nan 8.150 nan 0.000 0.443 97 K N -0.976 119.340 120.400 -0.140 0.000 2.147 97 K HA -0.169 4.155 4.320 0.006 0.000 0.205 97 K C 2.314 178.984 176.600 0.118 0.000 1.049 97 K CA 1.431 57.718 56.287 -0.000 0.000 0.936 97 K CB -0.114 32.168 32.500 -0.362 0.000 0.722 97 K HN 0.344 nan 8.250 nan 0.000 0.446 98 R N 1.406 121.895 120.500 -0.019 0.000 2.061 98 R HA -0.087 4.257 4.340 0.006 0.000 0.230 98 R C 1.960 178.125 176.300 -0.225 0.000 1.140 98 R CA 1.447 57.523 56.100 -0.040 0.000 0.940 98 R CB -0.960 29.337 30.300 -0.006 0.000 0.839 98 R HN -0.074 nan 8.270 nan 0.000 0.429 99 V N 1.037 120.610 119.914 -0.568 0.000 2.277 99 V HA -0.301 3.822 4.120 0.006 0.000 0.253 99 V C 2.305 178.131 176.094 -0.446 0.000 1.067 99 V CA 2.213 63.889 62.300 -1.040 0.000 1.047 99 V CB -0.888 30.337 31.823 -0.996 0.000 0.649 99 V HN 0.504 nan 8.190 nan 0.000 0.447 100 V N -1.435 118.395 119.914 -0.140 0.000 3.380 100 V HA -0.010 4.114 4.120 0.006 0.000 0.268 100 V C 2.207 178.275 176.094 -0.043 0.000 1.168 100 V CA 1.697 63.970 62.300 -0.046 0.000 1.156 100 V CB -0.934 30.936 31.823 0.079 0.000 0.785 100 V HN 0.458 nan 8.190 nan 0.000 0.487 101 R N 0.342 120.833 120.500 -0.015 0.000 2.189 101 R HA -0.000 4.343 4.340 0.006 0.000 0.218 101 R C 0.237 176.528 176.300 -0.014 0.000 1.074 101 R CA 0.573 56.667 56.100 -0.010 0.000 0.991 101 R CB -0.126 30.195 30.300 0.036 0.000 0.883 101 R HN 0.544 nan 8.270 nan 0.000 0.457 102 D N 1.064 121.460 120.400 -0.008 0.000 2.423 102 D HA -0.027 4.617 4.640 0.006 0.000 0.238 102 D C -1.364 174.918 176.300 -0.031 0.000 1.142 102 D CA -1.583 52.425 54.000 0.014 0.000 0.884 102 D CB 0.848 41.674 40.800 0.043 0.000 1.199 102 D HN 0.044 nan 8.370 nan 0.000 0.438 103 P HA -0.288 nan 4.420 nan 0.000 0.217 103 P C 1.151 178.417 177.300 -0.058 0.000 1.158 103 P CA 1.736 64.813 63.100 -0.039 0.000 0.887 103 P CB 0.159 31.844 31.700 -0.025 0.000 0.792 104 Q N 0.590 120.353 119.800 -0.062 0.000 2.439 104 Q HA -0.047 4.296 4.340 0.006 0.000 0.211 104 Q C 1.478 177.410 176.000 -0.113 0.000 0.978 104 Q CA 1.562 57.320 55.803 -0.074 0.000 0.897 104 Q CB -1.786 26.907 28.738 -0.076 0.000 0.956 104 Q HN 0.329 nan 8.270 nan 0.000 0.483 105 G N 1.807 110.531 108.800 -0.128 0.000 2.634 105 G HA2 -0.421 3.543 3.960 0.006 0.000 0.309 105 G HA3 -0.421 3.543 3.960 0.006 0.000 0.309 105 G C 0.745 175.516 174.900 -0.214 0.000 1.265 105 G CA 0.589 45.586 45.100 -0.173 0.000 0.998 105 G HN 0.499 nan 8.290 nan 0.000 0.551 106 I N 1.569 121.912 120.570 -0.379 0.000 2.614 106 I HA 0.041 4.214 4.170 0.006 0.000 0.258 106 I C 2.589 178.488 176.117 -0.363 0.000 1.189 106 I CA 1.649 62.617 61.300 -0.553 0.000 1.462 106 I CB -0.311 36.911 38.000 -1.297 0.000 1.092 106 I HN 0.448 nan 8.210 nan 0.000 0.442 107 R N 0.565 120.920 120.500 -0.241 0.000 2.355 107 R HA -0.039 4.305 4.340 0.006 0.000 0.219 107 R C 2.242 178.563 176.300 0.035 0.000 1.107 107 R CA 0.894 57.013 56.100 0.031 0.000 1.021 107 R CB -0.756 29.568 30.300 0.040 0.000 0.852 107 R HN 0.471 nan 8.270 nan 0.000 0.475 108 A N 0.180 122.952 122.820 -0.080 0.000 1.940 108 A HA -0.145 4.179 4.320 0.006 0.000 0.219 108 A C 0.327 177.757 177.584 -0.255 0.000 1.176 108 A CA 0.829 52.692 52.037 -0.289 0.000 0.631 108 A CB -0.257 18.339 19.000 -0.673 0.000 0.814 108 A HN 0.317 nan 8.150 nan 0.000 0.446 109 W N 0.327 121.639 121.300 0.020 0.000 2.311 109 W HA 0.390 5.053 4.660 0.006 0.000 0.317 109 W C 0.667 177.278 176.519 0.155 0.000 1.065 109 W CA -0.860 56.545 57.345 0.101 0.000 1.364 109 W CB 0.987 30.527 29.460 0.132 0.000 1.233 109 W HN 0.010 nan 8.180 nan 0.000 0.409 110 V N 3.610 123.688 119.914 0.274 0.000 2.439 110 V HA -0.380 3.744 4.120 0.006 0.000 0.253 110 V C 2.325 178.551 176.094 0.221 0.000 1.074 110 V CA 2.630 65.053 62.300 0.204 0.000 1.076 110 V CB -1.038 30.859 31.823 0.122 0.000 0.664 110 V HN 0.712 nan 8.190 nan 0.000 0.461 111 A N -0.964 122.023 122.820 0.278 0.000 1.908 111 A HA -0.296 4.027 4.320 0.006 0.000 0.218 111 A C 1.943 179.649 177.584 0.204 0.000 1.181 111 A CA 1.996 54.166 52.037 0.222 0.000 0.627 111 A CB -0.930 18.234 19.000 0.273 0.000 0.818 111 A HN 0.744 nan 8.150 nan 0.000 0.445 112 W N 0.965 122.340 121.300 0.125 0.000 2.342 112 W HA -0.212 4.452 4.660 0.006 0.000 0.297 112 W C 2.386 178.914 176.519 0.014 0.000 1.213 112 W CA 2.111 59.489 57.345 0.056 0.000 1.251 112 W CB -0.080 29.416 29.460 0.060 0.000 1.136 112 W HN 0.286 nan 8.180 nan 0.000 0.526 113 R N -0.173 120.459 120.500 0.219 0.000 2.070 113 R HA -0.170 4.174 4.340 0.006 0.000 0.233 113 R C 1.913 178.118 176.300 -0.159 0.000 1.137 113 R CA 1.688 57.795 56.100 0.013 0.000 0.945 113 R CB -1.103 29.276 30.300 0.132 0.000 0.845 113 R HN 0.224 nan 8.270 nan 0.000 0.430 114 N N 0.581 119.224 118.700 -0.094 0.000 2.069 114 N HA -0.144 4.600 4.740 0.006 0.000 0.191 114 N C 1.735 177.094 175.510 -0.253 0.000 1.031 114 N CA 1.359 54.324 53.050 -0.141 0.000 0.852 114 N CB -0.161 38.269 38.487 -0.095 0.000 1.018 114 N HN 0.194 nan 8.380 nan 0.000 0.423 115 R N -0.519 119.783 120.500 -0.330 0.000 2.206 115 R HA 0.271 4.615 4.340 0.006 0.000 0.198 115 R C 1.654 177.682 176.300 -0.454 0.000 0.986 115 R CA 0.321 56.133 56.100 -0.481 0.000 1.029 115 R CB -0.348 29.486 30.300 -0.777 0.000 0.966 115 R HN 0.311 nan 8.270 nan 0.000 0.487 116 c N 0.187 118.417 118.600 -0.617 0.000 3.097 116 c HA 0.227 4.801 4.570 0.006 0.000 0.335 116 c C 1.267 174.726 174.090 -1.052 0.000 1.283 116 c CA -0.619 55.231 56.329 -0.799 0.000 1.778 116 c CB 0.023 41.923 42.510 -1.017 0.000 2.365 116 c HN 0.390 nan 8.230 nan 0.000 0.627 117 Q N 2.380 121.403 119.800 -1.296 0.000 2.330 117 Q HA 0.016 4.360 4.340 0.006 0.000 0.279 117 Q C -0.134 175.610 176.000 -0.426 0.000 1.024 117 Q CA 0.628 55.820 55.803 -1.018 0.000 0.900 117 Q CB 0.266 28.593 28.738 -0.685 0.000 1.221 117 Q HN 0.545 nan 8.270 nan 0.000 0.396 118 N N 2.072 120.626 118.700 -0.242 0.000 2.710 118 N HA -0.230 4.514 4.740 0.006 0.000 0.249 118 N C -0.979 174.469 175.510 -0.104 0.000 1.059 118 N CA 1.535 54.517 53.050 -0.113 0.000 0.720 118 N CB -1.059 37.379 38.487 -0.082 0.000 0.983 118 N HN 0.672 nan 8.380 nan 0.000 0.544 119 R N -1.301 119.131 120.500 -0.112 0.000 2.855 119 R HA 0.474 4.817 4.340 0.006 0.000 0.266 119 R C -1.046 175.252 176.300 -0.004 0.000 1.034 119 R CA -0.860 55.201 56.100 -0.065 0.000 0.944 119 R CB 0.986 31.234 30.300 -0.088 0.000 1.219 119 R HN -0.194 nan 8.270 nan 0.000 0.474 120 D N 1.595 122.005 120.400 0.017 0.000 2.383 120 D HA 0.068 4.711 4.640 0.006 0.000 0.245 120 D C 1.030 177.393 176.300 0.106 0.000 1.263 120 D CA -0.263 53.765 54.000 0.047 0.000 0.936 120 D CB 0.933 41.748 40.800 0.025 0.000 1.053 120 D HN 0.459 nan 8.370 nan 0.000 0.507 121 V N 1.833 121.850 119.914 0.172 0.000 3.620 121 V HA 0.134 4.258 4.120 0.006 0.000 0.286 121 V C 1.857 178.172 176.094 0.369 0.000 1.288 121 V CA 0.048 62.573 62.300 0.375 0.000 1.178 121 V CB -0.608 31.417 31.823 0.337 0.000 0.986 121 V HN 0.320 nan 8.190 nan 0.000 0.431 122 R N 1.780 122.382 120.500 0.169 0.000 2.152 122 R HA -0.185 4.159 4.340 0.006 0.000 0.232 122 R C 2.405 178.740 176.300 0.059 0.000 1.117 122 R CA 1.821 57.991 56.100 0.117 0.000 0.981 122 R CB -0.382 29.958 30.300 0.067 0.000 0.870 122 R HN 0.869 nan 8.270 nan 0.000 0.451 123 Q N 0.030 119.792 119.800 -0.064 0.000 2.248 123 Q HA -0.226 4.118 4.340 0.006 0.000 0.208 123 Q C 1.174 177.070 176.000 -0.174 0.000 0.984 123 Q CA 1.695 57.390 55.803 -0.179 0.000 0.875 123 Q CB -0.513 28.033 28.738 -0.320 0.000 0.910 123 Q HN 0.453 nan 8.270 nan 0.000 0.433 124 Y N 1.489 121.850 120.300 0.101 0.000 2.200 124 Y HA -0.099 4.454 4.550 0.005 0.000 0.290 124 Y C 2.460 178.407 175.900 0.077 0.000 1.137 124 Y CA 1.227 59.395 58.100 0.114 0.000 1.163 124 Y CB -0.123 38.430 38.460 0.155 0.000 0.988 124 Y HN 0.195 nan 8.280 nan 0.000 0.518 125 V N -0.755 119.281 119.914 0.202 0.000 3.596 125 V HA 0.052 4.176 4.120 0.006 0.000 0.289 125 V C 0.724 176.860 176.094 0.071 0.000 1.336 125 V CA -0.259 62.114 62.300 0.122 0.000 1.137 125 V CB -1.110 30.784 31.823 0.119 0.000 0.966 125 V HN 0.395 nan 8.190 nan 0.000 0.428 126 Q N 2.056 121.889 119.800 0.055 0.000 2.264 126 Q HA 0.206 4.549 4.340 0.006 0.000 0.296 126 Q C 1.052 177.066 176.000 0.023 0.000 1.103 126 Q CA 1.046 56.866 55.803 0.028 0.000 0.967 126 Q CB -0.026 28.715 28.738 0.005 0.000 1.090 126 Q HN 1.133 nan 8.270 nan 0.000 0.379 127 G N 3.060 111.873 108.800 0.021 0.000 2.166 127 G HA2 -0.323 3.640 3.960 0.006 0.000 0.260 127 G HA3 -0.323 3.640 3.960 0.006 0.000 0.260 127 G C 0.503 175.412 174.900 0.016 0.000 0.986 127 G CA 0.203 45.313 45.100 0.016 0.000 0.683 127 G HN 0.767 nan 8.290 nan 0.000 0.527 128 c N 0.473 119.085 118.600 0.020 0.000 2.562 128 c HA 0.505 5.079 4.570 0.006 0.000 0.266 128 c C 2.190 176.288 174.090 0.013 0.000 1.382 128 c CA 0.493 56.830 56.329 0.014 0.000 1.742 128 c CB -1.073 41.445 42.510 0.013 0.000 1.812 128 c HN 2.077 nan 8.230 nan 0.000 0.559 129 G N 1.479 110.289 108.800 0.016 0.000 2.351 129 G HA2 -0.045 3.918 3.960 0.006 0.000 0.297 129 G HA3 -0.045 3.918 3.960 0.006 0.000 0.297 129 G C -0.230 174.679 174.900 0.015 0.000 1.054 129 G CA 0.597 45.706 45.100 0.015 0.000 1.123 129 G HN 1.200 nan 8.290 nan 0.000 0.512 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.124 4.120 0.006 0.000 0.244 130 V CA 0.000 62.314 62.300 0.023 0.000 1.235 130 V CB 0.000 31.836 31.823 0.022 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556