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 1tjl_1_F DATA FIRST_RESID 7 DATA SEQUENCE RKTSSLSILA IAGVEPYQEK PGEEYMNEAQ LAHFRRILEA WRNQLRDEVD DATA SEQUENCE RTVTHMQDEA ANFPDPVDRA AQEEEFSLEL RNRDRERKLI KKIEKTLKKV DATA SEQUENCE EDEDFGYCES CGVEIGIRRL EARPTADLCI DCKTLAEIRE KQMAG 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.293 176.300 -0.011 0.000 0.893 7 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 7 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 8 K N 2.465 122.861 120.400 -0.007 0.000 2.146 8 K HA 0.091 4.411 4.320 -0.000 0.000 0.220 8 K C -0.281 176.312 176.600 -0.011 0.000 1.227 8 K CA 0.395 56.677 56.287 -0.008 0.000 1.185 8 K CB -0.372 32.125 32.500 -0.005 0.000 1.333 8 K HN 0.465 nan 8.250 nan 0.000 0.242 9 T N -0.661 113.883 114.554 -0.016 0.000 2.863 9 T HA 0.125 4.475 4.350 -0.000 0.000 0.285 9 T C 1.336 176.025 174.700 -0.018 0.000 1.009 9 T CA -0.658 61.431 62.100 -0.018 0.000 0.989 9 T CB 2.101 70.953 68.868 -0.025 0.000 1.004 9 T HN 0.273 nan 8.240 nan 0.000 0.455 10 S N 1.768 117.460 115.700 -0.014 0.000 2.359 10 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 10 S C 1.275 175.866 174.600 -0.015 0.000 1.035 10 S CA 1.215 59.409 58.200 -0.011 0.000 1.018 10 S CB -0.124 63.072 63.200 -0.007 0.000 0.876 10 S HN 0.688 nan 8.310 nan 0.000 0.448 11 S N 2.777 118.467 115.700 -0.018 0.000 2.448 11 S HA 0.327 4.797 4.470 -0.000 0.000 0.279 11 S C -0.056 174.517 174.600 -0.044 0.000 1.195 11 S CA -0.778 57.409 58.200 -0.022 0.000 1.051 11 S CB -0.258 62.933 63.200 -0.015 0.000 0.948 11 S HN 0.372 nan 8.310 nan 0.000 0.493 12 L N 5.014 126.203 121.223 -0.058 0.000 3.595 12 L HA -0.135 4.205 4.340 -0.000 0.000 0.425 12 L C 1.699 178.499 176.870 -0.117 0.000 1.139 12 L CA 0.845 55.627 54.840 -0.098 0.000 0.733 12 L CB -1.083 40.888 42.059 -0.147 0.000 1.061 12 L HN 0.844 nan 8.230 nan 0.000 0.766 13 S N 3.570 119.207 115.700 -0.104 0.000 2.528 13 S HA -0.130 4.340 4.470 -0.000 0.000 0.244 13 S C 1.804 176.315 174.600 -0.149 0.000 0.982 13 S CA 0.750 58.896 58.200 -0.091 0.000 0.953 13 S CB -0.022 63.147 63.200 -0.052 0.000 0.754 13 S HN 0.574 nan 8.310 nan 0.000 0.529 14 I N 0.979 121.390 120.570 -0.265 0.000 2.202 14 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 14 I C 2.125 178.083 176.117 -0.265 0.000 1.091 14 I CA 1.220 62.260 61.300 -0.433 0.000 1.368 14 I CB -0.326 37.239 38.000 -0.724 0.000 1.058 14 I HN 0.272 nan 8.210 nan 0.000 0.410 15 L N 0.433 121.537 121.223 -0.198 0.000 2.201 15 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 15 L C 2.747 179.556 176.870 -0.102 0.000 1.105 15 L CA 0.937 55.690 54.840 -0.145 0.000 0.775 15 L CB -0.481 41.521 42.059 -0.096 0.000 0.913 15 L HN 0.254 nan 8.230 nan 0.000 0.440 16 A N 0.356 123.121 122.820 -0.091 0.000 1.872 16 A HA -0.134 4.186 4.320 -0.000 0.000 0.214 16 A C 2.135 179.690 177.584 -0.049 0.000 1.187 16 A CA 1.020 53.022 52.037 -0.058 0.000 0.614 16 A CB -0.477 18.494 19.000 -0.049 0.000 0.826 16 A HN 0.295 nan 8.150 nan 0.000 0.442 17 I N 0.193 120.728 120.570 -0.057 0.000 2.151 17 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 17 I C 1.713 177.821 176.117 -0.015 0.000 1.080 17 I CA 0.833 62.123 61.300 -0.017 0.000 1.339 17 I CB -0.437 37.568 38.000 0.008 0.000 1.039 17 I HN 0.347 nan 8.210 nan 0.000 0.409 18 A N 0.342 123.134 122.820 -0.046 0.000 2.271 18 A HA 0.521 4.841 4.320 -0.000 0.000 0.288 18 A C 1.078 178.633 177.584 -0.048 0.000 1.094 18 A CA 0.074 52.082 52.037 -0.049 0.000 0.828 18 A CB 0.331 19.276 19.000 -0.091 0.000 1.091 18 A HN 0.369 nan 8.150 nan 0.000 0.493 19 G N 0.067 108.844 108.800 -0.039 0.000 3.374 19 G HA2 0.409 4.369 3.960 -0.000 0.000 0.252 19 G HA3 0.409 4.369 3.960 -0.000 0.000 0.252 19 G C 0.046 174.927 174.900 -0.031 0.000 1.326 19 G CA 0.063 45.145 45.100 -0.029 0.000 1.133 19 G HN 0.511 nan 8.290 nan 0.000 0.528 20 V N 0.529 120.413 119.914 -0.050 0.000 2.567 20 V HA 0.311 4.431 4.120 -0.000 0.000 0.289 20 V C -0.087 176.004 176.094 -0.005 0.000 1.049 20 V CA -0.786 61.492 62.300 -0.035 0.000 0.969 20 V CB 1.764 33.510 31.823 -0.128 0.000 0.995 20 V HN 0.239 nan 8.190 nan 0.000 0.471 21 E N 3.491 123.714 120.200 0.039 0.000 2.202 21 E HA 0.403 4.752 4.350 -0.000 0.000 0.272 21 E C -2.569 174.076 176.600 0.076 0.000 0.951 21 E CA -2.092 54.324 56.400 0.027 0.000 0.813 21 E CB 1.663 31.361 29.700 -0.003 0.000 1.151 21 E HN 0.425 nan 8.360 nan 0.000 0.398 22 P HA -0.129 nan 4.420 nan 0.000 0.263 22 P C -0.596 176.713 177.300 0.014 0.000 1.175 22 P CA 0.520 63.663 63.100 0.071 0.000 0.761 22 P CB 0.011 31.735 31.700 0.040 0.000 0.794 23 Y N 3.437 123.641 120.300 -0.160 0.000 2.632 23 Y HA -0.042 4.508 4.550 -0.000 0.000 0.329 23 Y C 1.000 176.814 175.900 -0.143 0.000 1.174 23 Y CA 0.169 58.068 58.100 -0.335 0.000 1.469 23 Y CB 0.319 38.474 38.460 -0.508 0.000 1.242 23 Y HN 0.351 nan 8.280 nan 0.000 0.540 24 Q N 5.153 124.577 119.800 -0.626 0.000 2.566 24 Q HA 0.187 4.527 4.340 -0.000 0.000 0.221 24 Q C -0.835 174.959 176.000 -0.342 0.000 1.195 24 Q CA -0.494 55.094 55.803 -0.358 0.000 0.967 24 Q CB -0.152 28.406 28.738 -0.301 0.000 1.337 24 Q HN 0.630 nan 8.270 nan 0.000 0.553 25 E N 2.123 122.323 120.200 0.000 0.000 2.415 25 E HA 0.103 4.453 4.350 -0.000 0.000 0.260 25 E C -0.770 175.871 176.600 0.068 0.000 1.016 25 E CA -0.248 56.262 56.400 0.182 0.000 0.924 25 E CB 0.444 30.293 29.700 0.248 0.000 0.961 25 E HN 0.285 nan 8.360 nan 0.000 0.459 26 K N 3.914 124.356 120.400 0.070 0.000 2.126 26 K HA 0.159 4.479 4.320 -0.000 0.000 0.257 26 K C -1.626 175.007 176.600 0.054 0.000 1.007 26 K CA -1.598 54.711 56.287 0.036 0.000 0.928 26 K CB 0.300 32.815 32.500 0.025 0.000 1.013 26 K HN 0.249 nan 8.250 nan 0.000 0.473 27 P HA -0.224 nan 4.420 nan 0.000 0.210 27 P C 0.524 177.851 177.300 0.045 0.000 1.151 27 P CA 1.577 64.699 63.100 0.035 0.000 0.949 27 P CB 0.109 31.823 31.700 0.023 0.000 0.786 28 G N -0.974 107.852 108.800 0.044 0.000 3.518 28 G HA2 0.043 4.003 3.960 -0.000 0.000 0.273 28 G HA3 0.043 4.003 3.960 -0.000 0.000 0.273 28 G C -0.195 174.743 174.900 0.063 0.000 1.199 28 G CA -0.166 44.963 45.100 0.049 0.000 0.899 28 G HN 0.284 nan 8.290 nan 0.000 0.533 29 E N 1.597 121.845 120.200 0.081 0.000 2.376 29 E HA 0.158 4.508 4.350 -0.000 0.000 0.266 29 E C 0.446 177.112 176.600 0.109 0.000 1.009 29 E CA -0.073 56.386 56.400 0.097 0.000 0.902 29 E CB 0.743 30.521 29.700 0.130 0.000 0.972 29 E HN 0.699 nan 8.360 nan 0.000 0.439 30 E N 2.892 123.153 120.200 0.102 0.000 2.425 30 E HA -0.137 4.213 4.350 -0.000 0.000 0.258 30 E C 0.206 176.910 176.600 0.174 0.000 1.151 30 E CA -0.517 55.959 56.400 0.126 0.000 0.958 30 E CB 0.401 30.166 29.700 0.108 0.000 0.968 30 E HN 0.493 nan 8.360 nan 0.000 0.451 31 Y N 2.061 122.389 120.300 0.048 0.000 2.229 31 Y HA -0.135 4.415 4.550 0.000 0.000 0.203 31 Y C 1.176 177.083 175.900 0.012 0.000 0.940 31 Y CA 1.232 59.343 58.100 0.018 0.000 0.928 31 Y CB 0.016 38.489 38.460 0.020 0.000 0.947 31 Y HN 0.473 nan 8.280 nan 0.000 0.549 32 M N 2.924 122.370 119.600 -0.256 0.000 2.341 32 M HA 0.094 4.574 4.480 -0.000 0.000 0.336 32 M C -0.831 175.444 176.300 -0.042 0.000 1.489 32 M CA 0.231 55.370 55.300 -0.267 0.000 1.278 32 M CB -1.227 31.241 32.600 -0.220 0.000 1.657 32 M HN 0.488 nan 8.290 nan 0.000 0.455 33 N N 1.080 119.755 118.700 -0.043 0.000 2.525 33 N HA 0.299 5.039 4.740 -0.000 0.000 0.288 33 N C 0.426 175.944 175.510 0.014 0.000 1.242 33 N CA -0.794 52.263 53.050 0.012 0.000 0.905 33 N CB 0.710 39.216 38.487 0.031 0.000 1.258 33 N HN 0.387 nan 8.380 nan 0.000 0.551 34 E N -0.486 119.732 120.200 0.030 0.000 2.086 34 E HA -0.304 4.046 4.350 -0.000 0.000 0.200 34 E C 1.635 178.259 176.600 0.040 0.000 1.012 34 E CA 2.055 58.474 56.400 0.032 0.000 0.812 34 E CB -0.342 29.378 29.700 0.033 0.000 0.743 34 E HN 0.690 nan 8.360 nan 0.000 0.453 35 A N 0.682 123.536 122.820 0.057 0.000 1.933 35 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 35 A C 2.010 179.648 177.584 0.090 0.000 1.175 35 A CA 1.435 53.531 52.037 0.097 0.000 0.628 35 A CB -0.352 18.735 19.000 0.145 0.000 0.814 35 A HN 0.201 nan 8.150 nan 0.000 0.444 36 Q N -0.778 119.008 119.800 -0.023 0.000 2.049 36 Q HA 0.011 4.351 4.340 -0.000 0.000 0.198 36 Q C 1.972 178.018 176.000 0.077 0.000 0.971 36 Q CA 1.256 56.954 55.803 -0.175 0.000 0.833 36 Q CB -0.195 28.350 28.738 -0.322 0.000 0.896 36 Q HN 0.658 nan 8.270 nan 0.000 0.434 37 L N -0.120 121.138 121.223 0.058 0.000 2.201 37 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 37 L C 2.272 179.152 176.870 0.016 0.000 1.105 37 L CA 0.762 55.634 54.840 0.053 0.000 0.775 37 L CB -0.324 41.739 42.059 0.007 0.000 0.913 37 L HN 0.188 nan 8.230 nan 0.000 0.440 38 A N -1.141 121.701 122.820 0.036 0.000 1.969 38 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 38 A C 2.277 179.874 177.584 0.022 0.000 1.169 38 A CA 1.321 53.370 52.037 0.021 0.000 0.635 38 A CB -0.756 18.268 19.000 0.040 0.000 0.810 38 A HN 0.511 nan 8.150 nan 0.000 0.445 39 H N -1.655 117.377 119.070 -0.063 0.000 2.326 39 H HA -0.099 4.457 4.556 -0.000 0.000 0.301 39 H C 1.718 176.875 175.328 -0.286 0.000 1.081 39 H CA 1.918 57.873 56.048 -0.155 0.000 1.334 39 H CB -0.190 29.468 29.762 -0.174 0.000 1.385 39 H HN 0.493 nan 8.280 nan 0.000 0.504 40 F N 0.917 120.789 119.950 -0.131 0.000 2.325 40 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 40 F C 3.015 178.641 175.800 -0.289 0.000 1.090 40 F CA 0.784 58.640 58.000 -0.239 0.000 1.392 40 F CB -0.145 38.720 39.000 -0.225 0.000 1.053 40 F HN 0.096 nan 8.300 nan 0.000 0.521 41 R N 0.357 120.780 120.500 -0.129 0.000 2.075 41 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 41 R C 2.524 178.771 176.300 -0.090 0.000 1.126 41 R CA 0.983 57.007 56.100 -0.127 0.000 0.963 41 R CB -0.171 30.068 30.300 -0.102 0.000 0.858 41 R HN 0.028 nan 8.270 nan 0.000 0.435 42 R N 1.156 121.590 120.500 -0.111 0.000 2.073 42 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 42 R C 2.203 178.439 176.300 -0.106 0.000 1.134 42 R CA 1.620 57.659 56.100 -0.102 0.000 0.952 42 R CB -0.628 29.598 30.300 -0.122 0.000 0.850 42 R HN 0.352 nan 8.270 nan 0.000 0.433 43 I N 0.699 121.156 120.570 -0.188 0.000 2.179 43 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 43 I C 2.416 178.559 176.117 0.043 0.000 1.088 43 I CA 1.141 62.353 61.300 -0.147 0.000 1.357 43 I CB -0.353 37.478 38.000 -0.282 0.000 1.051 43 I HN 0.115 nan 8.210 nan 0.000 0.409 44 L N 0.413 121.687 121.223 0.084 0.000 2.046 44 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 44 L C 2.585 179.542 176.870 0.145 0.000 1.077 44 L CA 1.534 56.492 54.840 0.195 0.000 0.747 44 L CB -0.466 41.660 42.059 0.112 0.000 0.896 44 L HN 0.238 nan 8.230 nan 0.000 0.432 45 E N -0.277 119.958 120.200 0.057 0.000 2.077 45 E HA -0.224 4.125 4.350 -0.000 0.000 0.193 45 E C 2.279 178.914 176.600 0.058 0.000 0.989 45 E CA 1.126 57.546 56.400 0.034 0.000 0.800 45 E CB -0.171 29.530 29.700 0.002 0.000 0.746 45 E HN 0.513 nan 8.360 nan 0.000 0.452 46 A N 0.883 123.743 122.820 0.066 0.000 1.902 46 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 46 A C 1.845 179.531 177.584 0.169 0.000 1.181 46 A CA 1.157 53.240 52.037 0.077 0.000 0.623 46 A CB -0.835 18.186 19.000 0.036 0.000 0.818 46 A HN 0.452 nan 8.150 nan 0.000 0.443 47 W N 1.056 122.339 121.300 -0.029 0.000 2.358 47 W HA -0.141 4.519 4.660 -0.000 0.000 0.303 47 W C 2.449 178.960 176.519 -0.012 0.000 1.208 47 W CA 1.537 58.873 57.345 -0.016 0.000 1.274 47 W CB -0.512 28.945 29.460 -0.005 0.000 1.138 47 W HN 0.411 nan 8.180 nan 0.000 0.515 48 R N 0.373 120.905 120.500 0.053 0.000 2.081 48 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 48 R C 1.935 178.203 176.300 -0.052 0.000 1.131 48 R CA 1.936 57.978 56.100 -0.097 0.000 0.960 48 R CB -0.796 29.467 30.300 -0.061 0.000 0.856 48 R HN 0.043 nan 8.270 nan 0.000 0.436 49 N N 0.543 119.246 118.700 0.004 0.000 2.244 49 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 49 N C 1.665 177.182 175.510 0.010 0.000 1.016 49 N CA 1.012 54.064 53.050 0.004 0.000 0.866 49 N CB -0.114 38.382 38.487 0.015 0.000 0.980 49 N HN 0.412 nan 8.380 nan 0.000 0.430 50 Q N 0.535 120.360 119.800 0.043 0.000 2.046 50 Q HA 0.009 4.349 4.340 -0.000 0.000 0.200 50 Q C 2.239 178.249 176.000 0.017 0.000 0.975 50 Q CA 0.702 56.538 55.803 0.054 0.000 0.836 50 Q CB -0.033 28.782 28.738 0.128 0.000 0.896 50 Q HN 0.384 nan 8.270 nan 0.000 0.428 51 L N -0.187 121.018 121.223 -0.030 0.000 2.046 51 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 51 L C 2.587 179.417 176.870 -0.067 0.000 1.077 51 L CA 1.162 55.952 54.840 -0.083 0.000 0.747 51 L CB -0.402 41.529 42.059 -0.212 0.000 0.896 51 L HN 0.138 nan 8.230 nan 0.000 0.432 52 R N 0.164 120.627 120.500 -0.061 0.000 2.096 52 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 52 R C 1.829 178.112 176.300 -0.029 0.000 1.127 52 R CA 1.782 57.854 56.100 -0.047 0.000 0.968 52 R CB -0.179 30.097 30.300 -0.040 0.000 0.861 52 R HN 0.334 nan 8.270 nan 0.000 0.440 53 D N -0.120 120.269 120.400 -0.018 0.000 2.178 53 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 53 D C 1.678 177.972 176.300 -0.011 0.000 0.974 53 D CA 0.854 54.848 54.000 -0.009 0.000 0.841 53 D CB 0.084 40.884 40.800 0.001 0.000 0.953 53 D HN 0.128 nan 8.370 nan 0.000 0.478 54 E N 0.149 120.339 120.200 -0.016 0.000 2.072 54 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 54 E C 2.297 178.877 176.600 -0.033 0.000 0.985 54 E CA 0.353 56.740 56.400 -0.022 0.000 0.801 54 E CB -0.200 29.487 29.700 -0.022 0.000 0.750 54 E HN 0.163 nan 8.360 nan 0.000 0.452 55 V N 2.152 122.043 119.914 -0.039 0.000 2.407 55 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 55 V C 1.792 177.868 176.094 -0.030 0.000 1.055 55 V CA 1.830 64.104 62.300 -0.043 0.000 1.049 55 V CB -0.370 31.424 31.823 -0.048 0.000 0.662 55 V HN 0.117 nan 8.190 nan 0.000 0.455 56 D N -0.245 120.143 120.400 -0.020 0.000 2.097 56 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 56 D C 2.427 178.727 176.300 0.001 0.000 0.984 56 D CA 1.053 55.047 54.000 -0.009 0.000 0.826 56 D CB -0.244 40.552 40.800 -0.007 0.000 0.973 56 D HN 0.360 nan 8.370 nan 0.000 0.460 57 R N 0.202 120.703 120.500 0.001 0.000 2.081 57 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 57 R C 2.266 178.582 176.300 0.028 0.000 1.131 57 R CA 1.297 57.407 56.100 0.018 0.000 0.960 57 R CB -0.589 29.718 30.300 0.012 0.000 0.856 57 R HN 0.176 nan 8.270 nan 0.000 0.436 58 T N 0.990 115.537 114.554 -0.012 0.000 2.674 58 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 58 T C 2.070 176.766 174.700 -0.007 0.000 1.039 58 T CA 1.520 63.595 62.100 -0.042 0.000 1.150 58 T CB -0.258 68.557 68.868 -0.087 0.000 0.864 58 T HN 0.001 nan 8.240 nan 0.000 0.427 59 V N 1.863 121.773 119.914 -0.006 0.000 2.392 59 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 59 V C 2.760 178.881 176.094 0.044 0.000 1.059 59 V CA 2.108 64.417 62.300 0.014 0.000 1.051 59 V CB -1.339 30.488 31.823 0.007 0.000 0.658 59 V HN 0.568 nan 8.190 nan 0.000 0.455 60 T N -1.379 113.201 114.554 0.044 0.000 2.821 60 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 60 T C 1.912 176.651 174.700 0.065 0.000 1.046 60 T CA 1.574 63.699 62.100 0.043 0.000 1.139 60 T CB -0.407 68.480 68.868 0.031 0.000 0.871 60 T HN 0.545 nan 8.240 nan 0.000 0.454 61 H N 1.121 120.187 119.070 -0.006 0.000 2.357 61 H HA 0.097 4.653 4.556 0.000 0.000 0.301 61 H C 2.205 177.556 175.328 0.038 0.000 1.082 61 H CA 1.321 57.370 56.048 0.002 0.000 1.342 61 H CB -0.274 29.477 29.762 -0.018 0.000 1.389 61 H HN 0.332 nan 8.280 nan 0.000 0.511 62 M N 0.319 120.054 119.600 0.225 0.000 2.149 62 M HA -0.205 4.274 4.480 -0.000 0.000 0.261 62 M C 2.344 178.789 176.300 0.242 0.000 1.064 62 M CA 1.654 57.134 55.300 0.300 0.000 1.102 62 M CB -0.139 32.566 32.600 0.174 0.000 1.369 62 M HN 0.343 nan 8.290 nan 0.000 0.408 63 Q N -0.199 119.669 119.800 0.113 0.000 2.172 63 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 63 Q C 1.411 177.401 176.000 -0.016 0.000 0.964 63 Q CA 0.820 56.650 55.803 0.045 0.000 0.855 63 Q CB -0.032 28.721 28.738 0.024 0.000 0.918 63 Q HN 0.472 nan 8.270 nan 0.000 0.444 64 D N 1.074 121.447 120.400 -0.044 0.000 2.144 64 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 64 D C 1.522 177.743 176.300 -0.132 0.000 0.978 64 D CA 0.982 54.912 54.000 -0.117 0.000 0.833 64 D CB 0.081 40.766 40.800 -0.192 0.000 0.961 64 D HN 0.309 nan 8.370 nan 0.000 0.470 65 E N 0.562 120.724 120.200 -0.063 0.000 2.072 65 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 65 E C 2.044 178.577 176.600 -0.111 0.000 0.985 65 E CA 0.873 57.256 56.400 -0.030 0.000 0.801 65 E CB -0.006 29.801 29.700 0.178 0.000 0.750 65 E HN 0.158 nan 8.360 nan 0.000 0.452 66 A N 1.091 123.857 122.820 -0.090 0.000 2.015 66 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 66 A C 2.235 179.669 177.584 -0.248 0.000 1.163 66 A CA 1.520 53.468 52.037 -0.149 0.000 0.646 66 A CB -0.295 18.657 19.000 -0.081 0.000 0.806 66 A HN 0.284 nan 8.150 nan 0.000 0.448 67 A N -0.365 122.293 122.820 -0.270 0.000 1.911 67 A HA 0.097 4.417 4.320 -0.000 0.000 0.212 67 A C 0.917 178.071 177.584 -0.717 0.000 1.189 67 A CA 0.170 51.979 52.037 -0.379 0.000 0.639 67 A CB -0.132 18.741 19.000 -0.212 0.000 0.839 67 A HN 0.483 nan 8.150 nan 0.000 0.449 68 N N 0.284 118.669 118.700 -0.524 0.000 2.472 68 N HA 0.434 5.174 4.740 -0.000 0.000 0.277 68 N C -1.565 173.637 175.510 -0.514 0.000 1.081 68 N CA 0.067 52.820 53.050 -0.494 0.000 0.973 68 N CB 0.810 39.174 38.487 -0.205 0.000 1.105 68 N HN 0.189 nan 8.380 nan 0.000 0.470 69 F N 1.571 121.512 119.950 -0.015 0.000 2.404 69 F HA 0.455 4.982 4.527 -0.000 0.000 0.354 69 F C -1.508 174.287 175.800 -0.008 0.000 1.122 69 F CA -1.978 56.014 58.000 -0.015 0.000 1.080 69 F CB -0.004 38.986 39.000 -0.016 0.000 1.131 69 F HN 0.226 nan 8.300 nan 0.000 0.471 70 P HA 0.168 nan 4.420 nan 0.000 0.274 70 P C -0.862 176.489 177.300 0.085 0.000 1.246 70 P CA -0.577 62.577 63.100 0.089 0.000 0.795 70 P CB 0.648 32.384 31.700 0.061 0.000 1.006 71 D N 1.594 122.029 120.400 0.059 0.000 2.345 71 D HA 0.040 4.680 4.640 -0.000 0.000 0.247 71 D C -1.589 174.731 176.300 0.034 0.000 1.108 71 D CA -1.202 52.823 54.000 0.042 0.000 0.894 71 D CB 0.132 40.951 40.800 0.033 0.000 1.203 71 D HN 0.124 nan 8.370 nan 0.000 0.430 72 P HA -0.214 nan 4.420 nan 0.000 0.219 72 P C 1.465 178.777 177.300 0.020 0.000 1.153 72 P CA 0.989 64.101 63.100 0.019 0.000 0.865 72 P CB 0.253 31.959 31.700 0.010 0.000 0.788 73 V N -0.359 119.567 119.914 0.020 0.000 2.427 73 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 73 V C 1.448 177.556 176.094 0.024 0.000 1.051 73 V CA 1.933 64.244 62.300 0.019 0.000 1.048 73 V CB -1.093 30.741 31.823 0.018 0.000 0.666 73 V HN 0.170 nan 8.190 nan 0.000 0.456 74 D N -0.346 120.071 120.400 0.029 0.000 2.342 74 D HA 0.048 4.688 4.640 -0.000 0.000 0.221 74 D C 1.965 178.287 176.300 0.038 0.000 1.101 74 D CA 0.006 54.026 54.000 0.034 0.000 0.837 74 D CB 0.269 41.091 40.800 0.037 0.000 0.938 74 D HN 0.405 nan 8.370 nan 0.000 0.508 75 R N 1.379 121.898 120.500 0.033 0.000 2.073 75 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 75 R C 2.081 178.400 176.300 0.031 0.000 1.120 75 R CA 1.267 57.386 56.100 0.031 0.000 0.967 75 R CB -0.004 30.311 30.300 0.025 0.000 0.862 75 R HN 0.035 nan 8.270 nan 0.000 0.436 76 A N 0.519 123.356 122.820 0.028 0.000 1.972 76 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 76 A C 2.247 179.854 177.584 0.038 0.000 1.169 76 A CA 1.536 53.591 52.037 0.029 0.000 0.635 76 A CB -0.549 18.465 19.000 0.024 0.000 0.810 76 A HN 0.542 nan 8.150 nan 0.000 0.446 77 A N -1.237 121.607 122.820 0.040 0.000 1.970 77 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 77 A C 2.169 179.791 177.584 0.063 0.000 1.170 77 A CA 1.467 53.531 52.037 0.045 0.000 0.645 77 A CB -0.370 18.654 19.000 0.040 0.000 0.816 77 A HN 0.517 nan 8.150 nan 0.000 0.447 78 Q N 0.184 120.026 119.800 0.069 0.000 2.083 78 Q HA -0.178 4.162 4.340 -0.000 0.000 0.198 78 Q C 1.856 177.936 176.000 0.133 0.000 0.969 78 Q CA 1.941 57.803 55.803 0.099 0.000 0.838 78 Q CB -0.241 28.544 28.738 0.078 0.000 0.900 78 Q HN 0.776 nan 8.270 nan 0.000 0.436 79 E N 0.304 120.559 120.200 0.090 0.000 2.077 79 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 79 E C 1.905 178.586 176.600 0.136 0.000 0.989 79 E CA 1.123 57.581 56.400 0.097 0.000 0.800 79 E CB 0.008 29.734 29.700 0.043 0.000 0.746 79 E HN 0.423 nan 8.360 nan 0.000 0.452 80 E N 0.437 120.693 120.200 0.093 0.000 2.051 80 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 80 E C 2.066 178.713 176.600 0.078 0.000 0.991 80 E CA 0.981 57.426 56.400 0.075 0.000 0.799 80 E CB -0.002 29.728 29.700 0.049 0.000 0.748 80 E HN 0.186 nan 8.360 nan 0.000 0.449 81 E N -0.265 119.986 120.200 0.085 0.000 2.152 81 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 81 E C 1.861 178.493 176.600 0.054 0.000 0.983 81 E CA 0.475 56.907 56.400 0.053 0.000 0.818 81 E CB -0.167 29.565 29.700 0.054 0.000 0.758 81 E HN 0.288 nan 8.360 nan 0.000 0.467 82 F N 1.349 121.305 119.950 0.009 0.000 2.186 82 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 82 F C 2.683 178.485 175.800 0.002 0.000 1.090 82 F CA 1.754 59.761 58.000 0.012 0.000 1.307 82 F CB -0.214 38.800 39.000 0.022 0.000 1.019 82 F HN 0.042 nan 8.300 nan 0.000 0.489 83 S N 0.387 116.201 115.700 0.189 0.000 2.383 83 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 83 S C 2.088 176.679 174.600 -0.016 0.000 1.026 83 S CA 1.320 59.584 58.200 0.108 0.000 0.981 83 S CB -1.062 62.203 63.200 0.108 0.000 0.818 83 S HN 0.473 nan 8.310 nan 0.000 0.472 84 L N 1.292 122.497 121.223 -0.029 0.000 2.017 84 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 84 L C 3.012 179.814 176.870 -0.113 0.000 1.073 84 L CA 1.903 56.710 54.840 -0.055 0.000 0.745 84 L CB -0.712 41.321 42.059 -0.042 0.000 0.894 84 L HN 0.428 nan 8.230 nan 0.000 0.432 85 E N 0.026 120.112 120.200 -0.191 0.000 2.049 85 E HA -0.298 4.052 4.350 -0.000 0.000 0.198 85 E C 2.067 178.517 176.600 -0.251 0.000 1.007 85 E CA 1.559 57.803 56.400 -0.261 0.000 0.809 85 E CB -0.329 29.122 29.700 -0.416 0.000 0.749 85 E HN 0.269 nan 8.360 nan 0.000 0.450 86 L N 1.443 122.481 121.223 -0.308 0.000 1.971 86 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 86 L C 2.208 179.018 176.870 -0.101 0.000 1.072 86 L CA 1.864 56.584 54.840 -0.199 0.000 0.758 86 L CB -0.349 41.640 42.059 -0.116 0.000 0.889 86 L HN -0.064 nan 8.230 nan 0.000 0.433 87 R N 0.494 120.951 120.500 -0.071 0.000 2.094 87 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 87 R C 2.303 178.572 176.300 -0.052 0.000 1.137 87 R CA 1.607 57.681 56.100 -0.043 0.000 0.943 87 R CB -1.939 28.344 30.300 -0.028 0.000 0.850 87 R HN 0.712 nan 8.270 nan 0.000 0.433 88 N N 1.288 119.949 118.700 -0.065 0.000 2.036 88 N HA -0.235 4.505 4.740 -0.000 0.000 0.195 88 N C 1.837 177.307 175.510 -0.067 0.000 1.037 88 N CA 1.748 54.761 53.050 -0.061 0.000 0.855 88 N CB -0.270 38.175 38.487 -0.071 0.000 1.033 88 N HN 0.217 nan 8.380 nan 0.000 0.423 89 R N 0.455 120.903 120.500 -0.087 0.000 2.113 89 R HA -0.166 4.174 4.340 -0.000 0.000 0.244 89 R C 1.155 177.415 176.300 -0.065 0.000 1.142 89 R CA 2.253 58.303 56.100 -0.083 0.000 0.953 89 R CB -0.294 29.945 30.300 -0.102 0.000 0.860 89 R HN 0.296 nan 8.270 nan 0.000 0.438 90 D N -0.345 120.021 120.400 -0.057 0.000 2.219 90 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 90 D C 2.008 178.282 176.300 -0.044 0.000 0.970 90 D CA 0.974 54.948 54.000 -0.044 0.000 0.851 90 D CB -0.115 40.666 40.800 -0.031 0.000 0.943 90 D HN 0.349 nan 8.370 nan 0.000 0.488 91 R N 0.579 121.052 120.500 -0.044 0.000 2.073 91 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 91 R C 2.137 178.401 176.300 -0.059 0.000 1.120 91 R CA 0.742 56.817 56.100 -0.041 0.000 0.967 91 R CB -0.112 30.169 30.300 -0.031 0.000 0.862 91 R HN 0.279 nan 8.270 nan 0.000 0.436 92 E N 0.528 120.687 120.200 -0.068 0.000 2.110 92 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 92 E C 2.079 178.611 176.600 -0.112 0.000 0.988 92 E CA 0.995 57.337 56.400 -0.096 0.000 0.804 92 E CB 0.014 29.663 29.700 -0.086 0.000 0.745 92 E HN 0.267 nan 8.360 nan 0.000 0.458 93 R N 0.700 121.149 120.500 -0.085 0.000 2.096 93 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 93 R C 2.244 178.495 176.300 -0.082 0.000 1.127 93 R CA 0.885 56.938 56.100 -0.079 0.000 0.968 93 R CB -0.045 30.221 30.300 -0.057 0.000 0.861 93 R HN 0.035 nan 8.270 nan 0.000 0.440 94 K N 0.879 121.235 120.400 -0.073 0.000 2.057 94 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 94 K C 2.159 178.703 176.600 -0.092 0.000 1.050 94 K CA 0.781 57.029 56.287 -0.065 0.000 0.935 94 K CB -0.297 32.175 32.500 -0.047 0.000 0.715 94 K HN 0.224 nan 8.250 nan 0.000 0.439 95 L N 1.311 122.457 121.223 -0.128 0.000 2.046 95 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 95 L C 2.303 179.011 176.870 -0.269 0.000 1.077 95 L CA 1.200 55.917 54.840 -0.206 0.000 0.747 95 L CB -0.195 41.705 42.059 -0.265 0.000 0.896 95 L HN 0.126 nan 8.230 nan 0.000 0.432 96 I N -0.267 120.158 120.570 -0.242 0.000 2.226 96 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 96 I C 2.424 178.454 176.117 -0.145 0.000 1.100 96 I CA 1.009 62.175 61.300 -0.222 0.000 1.374 96 I CB -0.368 37.534 38.000 -0.165 0.000 1.057 96 I HN 0.226 nan 8.210 nan 0.000 0.413 97 K N 0.735 121.071 120.400 -0.106 0.000 2.148 97 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 97 K C 2.037 178.603 176.600 -0.056 0.000 1.050 97 K CA 1.037 57.283 56.287 -0.067 0.000 0.942 97 K CB -0.258 32.212 32.500 -0.050 0.000 0.724 97 K HN 0.109 nan 8.250 nan 0.000 0.446 98 K N 1.521 121.879 120.400 -0.070 0.000 2.062 98 K HA 0.047 4.367 4.320 -0.000 0.000 0.205 98 K C 1.991 178.577 176.600 -0.024 0.000 1.051 98 K CA 0.831 57.096 56.287 -0.038 0.000 0.941 98 K CB -0.255 32.222 32.500 -0.039 0.000 0.719 98 K HN 0.028 nan 8.250 nan 0.000 0.440 99 I N 0.723 121.244 120.570 -0.081 0.000 2.179 99 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 99 I C 2.029 178.141 176.117 -0.008 0.000 1.088 99 I CA 1.487 62.762 61.300 -0.042 0.000 1.357 99 I CB -0.289 37.620 38.000 -0.151 0.000 1.051 99 I HN 0.282 nan 8.210 nan 0.000 0.409 100 E N 0.801 120.980 120.200 -0.035 0.000 2.085 100 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 100 E C 2.166 178.767 176.600 0.002 0.000 0.994 100 E CA 1.342 57.730 56.400 -0.019 0.000 0.801 100 E CB -0.134 29.548 29.700 -0.030 0.000 0.743 100 E HN 0.391 nan 8.360 nan 0.000 0.453 101 K N 0.521 120.926 120.400 0.008 0.000 2.057 101 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 101 K C 1.987 178.620 176.600 0.055 0.000 1.049 101 K CA 1.665 57.967 56.287 0.026 0.000 0.931 101 K CB -0.000 32.514 32.500 0.023 0.000 0.714 101 K HN -0.006 nan 8.250 nan 0.000 0.440 102 T N 1.669 116.269 114.554 0.077 0.000 2.867 102 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 102 T C 1.712 176.470 174.700 0.097 0.000 1.057 102 T CA 0.893 63.078 62.100 0.143 0.000 1.136 102 T CB -0.036 68.956 68.868 0.207 0.000 0.874 102 T HN 0.168 nan 8.240 nan 0.000 0.466 103 L N 0.382 121.627 121.223 0.037 0.000 2.275 103 L HA -0.028 4.312 4.340 -0.000 0.000 0.215 103 L C 2.578 179.446 176.870 -0.003 0.000 1.119 103 L CA 1.083 55.916 54.840 -0.012 0.000 0.790 103 L CB -0.251 41.800 42.059 -0.014 0.000 0.919 103 L HN 0.175 nan 8.230 nan 0.000 0.443 104 K N -0.196 120.217 120.400 0.022 0.000 2.167 104 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 104 K C 1.966 178.593 176.600 0.044 0.000 1.052 104 K CA 0.690 56.992 56.287 0.024 0.000 0.956 104 K CB 0.111 32.625 32.500 0.024 0.000 0.735 104 K HN 0.298 nan 8.250 nan 0.000 0.451 105 K N 0.731 121.178 120.400 0.079 0.000 2.148 105 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 105 K C 2.062 178.739 176.600 0.129 0.000 1.050 105 K CA 0.886 57.248 56.287 0.125 0.000 0.942 105 K CB 0.004 32.624 32.500 0.201 0.000 0.724 105 K HN -0.081 nan 8.250 nan 0.000 0.446 106 V N 1.638 121.587 119.914 0.058 0.000 2.270 106 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 106 V C 2.369 178.462 176.094 -0.001 0.000 1.043 106 V CA 1.837 64.117 62.300 -0.033 0.000 1.014 106 V CB -0.463 31.234 31.823 -0.210 0.000 0.645 106 V HN 0.402 nan 8.190 nan 0.000 0.447 107 E N 0.385 120.582 120.200 -0.004 0.000 2.118 107 E HA -0.328 4.022 4.350 -0.000 0.000 0.195 107 E C 1.723 178.335 176.600 0.019 0.000 0.992 107 E CA 1.814 58.216 56.400 0.003 0.000 0.804 107 E CB -0.160 29.541 29.700 0.001 0.000 0.741 107 E HN 0.642 nan 8.360 nan 0.000 0.458 108 D N 0.217 120.636 120.400 0.033 0.000 2.349 108 D HA -0.058 4.582 4.640 -0.000 0.000 0.224 108 D C -0.445 175.885 176.300 0.050 0.000 1.029 108 D CA 0.352 54.374 54.000 0.038 0.000 0.879 108 D CB 0.033 40.857 40.800 0.041 0.000 0.906 108 D HN 0.212 nan 8.370 nan 0.000 0.528 109 E N 0.105 120.344 120.200 0.065 0.000 2.287 109 E HA -0.201 4.149 4.350 -0.000 0.000 0.229 109 E C -0.688 175.982 176.600 0.116 0.000 1.194 109 E CA 0.496 56.948 56.400 0.086 0.000 0.704 109 E CB -1.001 28.735 29.700 0.059 0.000 1.216 109 E HN 0.227 nan 8.360 nan 0.000 0.381 110 D N -0.033 120.463 120.400 0.161 0.000 2.865 110 D HA 0.128 4.768 4.640 -0.000 0.000 0.347 110 D C -1.211 175.248 176.300 0.265 0.000 1.498 110 D CA -0.264 53.838 54.000 0.170 0.000 0.787 110 D CB 0.151 41.009 40.800 0.098 0.000 1.190 110 D HN 0.156 nan 8.370 nan 0.000 0.445 111 F N -0.128 119.895 119.950 0.122 0.000 2.422 111 F HA 0.540 5.068 4.527 0.000 0.000 0.333 111 F C 1.384 177.170 175.800 -0.024 0.000 1.095 111 F CA 0.637 58.662 58.000 0.042 0.000 1.038 111 F CB 1.653 40.634 39.000 -0.030 0.000 1.156 111 F HN 0.113 nan 8.300 nan 0.000 0.483 112 G N 2.869 111.047 108.800 -1.036 0.000 2.179 112 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 112 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 112 G C -0.815 173.660 174.900 -0.708 0.000 0.990 112 G CA -0.023 44.478 45.100 -0.997 0.000 0.646 112 G HN 0.689 nan 8.290 nan 0.000 0.517 113 Y N -0.521 119.681 120.300 -0.164 0.000 2.524 113 Y HA 0.664 5.213 4.550 -0.000 0.000 0.344 113 Y C 1.054 176.895 175.900 -0.098 0.000 1.012 113 Y CA -1.084 56.967 58.100 -0.082 0.000 1.068 113 Y CB 1.087 39.529 38.460 -0.030 0.000 1.249 113 Y HN 0.365 nan 8.280 nan 0.000 0.468 114 C N 2.781 122.126 119.300 0.075 0.000 2.653 114 C HA 0.071 4.531 4.460 -0.000 0.000 0.421 114 C C 1.531 176.541 174.990 0.033 0.000 1.334 114 C CA -0.106 58.925 59.018 0.020 0.000 1.885 114 C CB -0.188 27.554 27.740 0.004 0.000 2.645 114 C HN 0.900 nan 8.230 nan 0.000 0.601 115 E N 2.363 122.572 120.200 0.015 0.000 2.285 115 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 115 E C 2.207 178.812 176.600 0.007 0.000 0.997 115 E CA 1.132 57.541 56.400 0.015 0.000 0.845 115 E CB -0.138 29.569 29.700 0.012 0.000 0.782 115 E HN 0.824 nan 8.360 nan 0.000 0.491 116 S N 0.134 115.836 115.700 0.004 0.000 2.341 116 S HA -0.047 4.423 4.470 -0.000 0.000 0.216 116 S C 1.210 175.809 174.600 -0.002 0.000 1.034 116 S CA 0.758 58.958 58.200 0.000 0.000 0.964 116 S CB -0.018 63.181 63.200 -0.002 0.000 0.882 116 S HN 0.422 nan 8.310 nan 0.000 0.469 117 C N 0.475 119.775 119.300 -0.001 0.000 2.454 117 C HA 0.895 5.355 4.460 -0.000 0.000 0.336 117 C C 1.912 176.905 174.990 0.004 0.000 1.189 117 C CA -0.455 58.561 59.018 -0.003 0.000 1.877 117 C CB 0.460 28.197 27.740 -0.006 0.000 2.348 117 C HN 0.474 nan 8.230 nan 0.000 0.508 118 G N 1.075 109.873 108.800 -0.003 0.000 2.625 118 G HA2 0.115 4.075 3.960 -0.000 0.000 0.214 118 G HA3 0.115 4.075 3.960 -0.000 0.000 0.214 118 G C 0.582 175.516 174.900 0.058 0.000 1.132 118 G CA 0.455 45.555 45.100 0.000 0.000 0.782 118 G HN 0.885 nan 8.290 nan 0.000 0.538 119 V N 1.302 121.239 119.914 0.039 0.000 2.975 119 V HA -0.031 4.089 4.120 -0.000 0.000 0.300 119 V C 0.810 176.946 176.094 0.070 0.000 1.186 119 V CA 0.333 62.652 62.300 0.032 0.000 1.311 119 V CB 0.421 32.235 31.823 -0.014 0.000 0.917 119 V HN 0.724 nan 8.190 nan 0.000 0.512 120 E N 4.715 124.895 120.200 -0.034 0.000 2.331 120 E HA 0.486 4.836 4.350 -0.000 0.000 0.272 120 E C -0.716 175.730 176.600 -0.258 0.000 1.036 120 E CA -0.727 55.516 56.400 -0.263 0.000 0.864 120 E CB 1.071 30.300 29.700 -0.785 0.000 1.035 120 E HN 0.564 nan 8.360 nan 0.000 0.408 121 I N 2.576 123.001 120.570 -0.242 0.000 2.472 121 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 121 I C 1.096 177.131 176.117 -0.137 0.000 1.016 121 I CA -0.635 60.562 61.300 -0.172 0.000 1.348 121 I CB 1.219 39.100 38.000 -0.197 0.000 1.417 121 I HN 0.749 nan 8.210 nan 0.000 0.521 122 G N 4.586 113.332 108.800 -0.091 0.000 2.474 122 G HA2 0.085 4.045 3.960 -0.000 0.000 0.233 122 G HA3 0.085 4.045 3.960 -0.000 0.000 0.233 122 G C 0.896 175.810 174.900 0.023 0.000 1.278 122 G CA -0.228 44.854 45.100 -0.031 0.000 0.861 122 G HN 0.712 nan 8.290 nan 0.000 0.567 123 I N 0.955 121.593 120.570 0.114 0.000 2.202 123 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 123 I C 2.948 179.206 176.117 0.236 0.000 1.091 123 I CA 1.112 62.522 61.300 0.184 0.000 1.368 123 I CB -0.055 38.084 38.000 0.231 0.000 1.058 123 I HN 0.558 nan 8.210 nan 0.000 0.410 124 R N 0.042 120.639 120.500 0.162 0.000 2.148 124 R HA -0.177 4.163 4.340 -0.000 0.000 0.227 124 R C 2.299 178.661 176.300 0.105 0.000 1.103 124 R CA 1.001 57.184 56.100 0.139 0.000 0.983 124 R CB -0.393 29.961 30.300 0.091 0.000 0.874 124 R HN 0.327 nan 8.270 nan 0.000 0.451 125 R N 1.246 121.785 120.500 0.065 0.000 2.090 125 R HA -0.024 4.316 4.340 -0.000 0.000 0.228 125 R C 2.003 178.326 176.300 0.037 0.000 1.110 125 R CA 0.949 57.067 56.100 0.029 0.000 0.973 125 R CB -0.153 30.142 30.300 -0.008 0.000 0.869 125 R HN 0.155 nan 8.270 nan 0.000 0.440 126 L N 0.458 121.702 121.223 0.036 0.000 2.217 126 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 126 L C 1.975 179.051 176.870 0.343 0.000 1.107 126 L CA 1.196 56.053 54.840 0.028 0.000 0.783 126 L CB -0.210 41.614 42.059 -0.391 0.000 0.919 126 L HN 0.321 nan 8.230 nan 0.000 0.442 127 E N -0.139 120.295 120.200 0.390 0.000 2.274 127 E HA -0.143 4.206 4.350 -0.000 0.000 0.194 127 E C 2.188 178.826 176.600 0.063 0.000 0.996 127 E CA 0.850 57.416 56.400 0.276 0.000 0.840 127 E CB 0.050 29.871 29.700 0.201 0.000 0.772 127 E HN 0.504 nan 8.360 nan 0.000 0.491 128 A N 1.087 123.933 122.820 0.044 0.000 1.855 128 A HA 0.026 4.346 4.320 -0.000 0.000 0.213 128 A C 1.433 178.967 177.584 -0.084 0.000 1.195 128 A CA 0.696 52.714 52.037 -0.031 0.000 0.610 128 A CB 0.307 19.304 19.000 -0.005 0.000 0.837 128 A HN -0.049 nan 8.150 nan 0.000 0.444 129 R N -0.299 120.191 120.500 -0.017 0.000 2.629 129 R HA 0.209 4.549 4.340 -0.000 0.000 0.275 129 R C -2.432 173.926 176.300 0.098 0.000 1.719 129 R CA -1.482 54.625 56.100 0.011 0.000 1.472 129 R CB 1.347 31.688 30.300 0.068 0.000 1.237 129 R HN 0.301 nan 8.270 nan 0.000 0.589 130 P HA -0.130 nan 4.420 nan 0.000 0.226 130 P C 0.980 178.488 177.300 0.347 0.000 1.146 130 P CA 1.185 64.474 63.100 0.315 0.000 0.773 130 P CB 0.347 32.307 31.700 0.433 0.000 0.772 131 T N -1.559 113.200 114.554 0.341 0.000 3.107 131 T HA 0.342 4.692 4.350 -0.000 0.000 0.249 131 T C 0.751 175.540 174.700 0.148 0.000 1.096 131 T CA -0.221 62.050 62.100 0.284 0.000 1.012 131 T CB -0.737 68.326 68.868 0.326 0.000 0.977 131 T HN 0.041 nan 8.240 nan 0.000 0.527 132 A N 0.959 123.831 122.820 0.086 0.000 2.546 132 A HA 0.208 4.528 4.320 -0.000 0.000 0.243 132 A C 0.723 178.293 177.584 -0.024 0.000 1.063 132 A CA 0.157 52.204 52.037 0.016 0.000 0.757 132 A CB -0.009 18.974 19.000 -0.028 0.000 0.991 132 A HN 0.514 nan 8.150 nan 0.000 0.503 133 D N 0.874 121.271 120.400 -0.005 0.000 2.380 133 D HA 0.265 4.905 4.640 -0.000 0.000 0.212 133 D C 0.196 176.486 176.300 -0.017 0.000 1.021 133 D CA 0.547 54.542 54.000 -0.008 0.000 0.884 133 D CB 0.153 40.960 40.800 0.011 0.000 1.001 133 D HN 0.528 nan 8.370 nan 0.000 0.506 134 L N 0.344 121.556 121.223 -0.018 0.000 2.309 134 L HA 0.493 4.833 4.340 -0.000 0.000 0.261 134 L C 0.034 176.887 176.870 -0.028 0.000 1.021 134 L CA -1.421 53.409 54.840 -0.017 0.000 0.823 134 L CB 1.819 43.874 42.059 -0.007 0.000 1.366 134 L HN 0.071 nan 8.230 nan 0.000 0.423 135 C N -1.085 118.200 119.300 -0.026 0.000 2.580 135 C HA 0.327 4.787 4.460 -0.000 0.000 0.371 135 C C 1.819 176.796 174.990 -0.022 0.000 1.308 135 C CA -0.621 58.378 59.018 -0.031 0.000 2.428 135 C CB 0.302 28.024 27.740 -0.029 0.000 2.529 135 C HN 0.774 nan 8.230 nan 0.000 0.657 136 I N 1.727 122.284 120.570 -0.021 0.000 2.264 136 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 136 I C 1.973 178.084 176.117 -0.010 0.000 1.111 136 I CA 1.727 63.019 61.300 -0.014 0.000 1.382 136 I CB -0.682 37.310 38.000 -0.013 0.000 1.060 136 I HN 0.730 nan 8.210 nan 0.000 0.418 137 D N -0.474 119.918 120.400 -0.012 0.000 2.084 137 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 137 D C 2.395 178.691 176.300 -0.007 0.000 0.990 137 D CA 1.556 55.550 54.000 -0.009 0.000 0.826 137 D CB -0.687 40.106 40.800 -0.011 0.000 0.971 137 D HN 0.326 nan 8.370 nan 0.000 0.453 138 C N 0.880 120.175 119.300 -0.008 0.000 2.425 138 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 138 C C 2.473 177.461 174.990 -0.003 0.000 1.280 138 C CA 0.157 59.172 59.018 -0.005 0.000 1.744 138 C CB -0.552 27.184 27.740 -0.006 0.000 1.989 138 C HN 0.346 nan 8.230 nan 0.000 0.491 139 K N 0.493 120.891 120.400 -0.004 0.000 2.026 139 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 139 K C 1.950 178.551 176.600 0.001 0.000 1.048 139 K CA 1.865 58.152 56.287 -0.000 0.000 0.929 139 K CB -0.361 32.139 32.500 -0.000 0.000 0.713 139 K HN 0.424 nan 8.250 nan 0.000 0.439 140 T N 1.840 116.394 114.554 -0.000 0.000 2.737 140 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 140 T C 1.764 176.464 174.700 0.000 0.000 1.038 140 T CA 1.009 63.109 62.100 0.000 0.000 1.144 140 T CB -0.106 68.761 68.868 -0.001 0.000 0.866 140 T HN 0.051 nan 8.240 nan 0.000 0.434 141 L N 1.306 122.528 121.223 -0.001 0.000 2.042 141 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 141 L C 2.772 179.642 176.870 0.000 0.000 1.076 141 L CA 1.629 56.469 54.840 -0.001 0.000 0.749 141 L CB -1.279 40.779 42.059 -0.002 0.000 0.893 141 L HN 0.234 nan 8.230 nan 0.000 0.432 142 A N -0.757 122.064 122.820 0.001 0.000 1.902 142 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 142 A C 2.229 179.815 177.584 0.003 0.000 1.181 142 A CA 1.695 53.733 52.037 0.002 0.000 0.623 142 A CB -0.495 18.507 19.000 0.003 0.000 0.818 142 A HN 0.520 nan 8.150 nan 0.000 0.443 143 E N -0.296 119.907 120.200 0.004 0.000 2.110 143 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 143 E C 1.823 178.425 176.600 0.003 0.000 0.988 143 E CA 1.067 57.470 56.400 0.004 0.000 0.804 143 E CB -0.212 29.491 29.700 0.005 0.000 0.745 143 E HN 0.554 nan 8.360 nan 0.000 0.458 144 I N 1.209 121.780 120.570 0.002 0.000 2.163 144 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 144 I C 2.235 178.353 176.117 0.002 0.000 1.081 144 I CA 1.379 62.680 61.300 0.002 0.000 1.353 144 I CB -1.176 36.825 38.000 0.001 0.000 1.054 144 I HN 0.062 nan 8.210 nan 0.000 0.407 145 R N 0.566 121.067 120.500 0.001 0.000 2.103 145 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 145 R C 2.166 178.467 176.300 0.002 0.000 1.142 145 R CA 1.120 57.220 56.100 0.001 0.000 0.960 145 R CB -0.383 29.917 30.300 0.001 0.000 0.858 145 R HN 0.382 nan 8.270 nan 0.000 0.439 146 E N 1.616 121.817 120.200 0.003 0.000 2.021 146 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 146 E C 1.926 178.528 176.600 0.003 0.000 1.015 146 E CA 2.022 58.423 56.400 0.003 0.000 0.824 146 E CB -0.174 29.529 29.700 0.004 0.000 0.762 146 E HN 0.500 nan 8.360 nan 0.000 0.454 147 K N 0.433 120.834 120.400 0.003 0.000 2.211 147 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 147 K C 2.044 178.645 176.600 0.002 0.000 1.047 147 K CA 1.519 57.808 56.287 0.003 0.000 0.935 147 K CB -0.204 32.297 32.500 0.003 0.000 0.728 147 K HN 0.134 nan 8.250 nan 0.000 0.452 148 Q N 0.236 120.038 119.800 0.002 0.000 2.165 148 Q HA 0.147 4.487 4.340 -0.000 0.000 0.197 148 Q C 2.169 178.170 176.000 0.002 0.000 0.952 148 Q CA 0.922 56.726 55.803 0.002 0.000 0.848 148 Q CB 0.071 28.810 28.738 0.001 0.000 0.931 148 Q HN 0.346 nan 8.270 nan 0.000 0.470 149 M N -0.088 119.513 119.600 0.002 0.000 2.394 149 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 149 M C 1.911 178.212 176.300 0.002 0.000 1.073 149 M CA 0.846 56.147 55.300 0.002 0.000 1.111 149 M CB -0.011 32.590 32.600 0.002 0.000 1.401 149 M HN 0.212 nan 8.290 nan 0.000 0.448 150 A N 0.452 123.273 122.820 0.002 0.000 1.908 150 A HA 0.332 4.652 4.320 -0.000 0.000 0.217 150 A C 1.521 179.106 177.584 0.002 0.000 1.378 150 A CA 0.814 52.852 52.037 0.002 0.000 0.613 150 A CB -1.318 17.683 19.000 0.003 0.000 1.053 150 A HN 0.408 nan 8.150 nan 0.000 0.484 151 G N 0.000 108.801 108.800 0.002 0.000 5.446 151 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 151 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 151 G CA 0.000 45.101 45.100 0.002 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925