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 125l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRASLI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.772 176.300 -0.879 0.000 1.140 1 M CA 0.000 54.808 55.300 -0.820 0.000 0.988 1 M CB 0.000 31.790 32.600 -1.351 0.000 1.302 2 N N 2.225 120.493 118.700 -0.720 0.000 3.039 2 N HA 0.499 5.238 4.740 -0.001 0.000 0.257 2 N C -0.079 175.242 175.510 -0.315 0.000 1.497 2 N CA -0.693 52.136 53.050 -0.369 0.000 0.861 2 N CB 0.317 38.763 38.487 -0.068 0.000 1.479 2 N HN 0.619 nan 8.380 nan 0.000 0.547 3 I N -0.368 120.133 120.570 -0.116 0.000 2.248 3 I HA -0.060 4.109 4.170 -0.001 0.000 0.248 3 I C 1.118 177.059 176.117 -0.294 0.000 1.107 3 I CA 1.494 62.670 61.300 -0.205 0.000 1.373 3 I CB -0.490 37.364 38.000 -0.242 0.000 1.055 3 I HN 0.600 nan 8.210 nan 0.000 0.418 4 F N 0.952 120.827 119.950 -0.125 0.000 2.084 4 F HA -0.161 4.366 4.527 -0.001 0.000 0.296 4 F C 2.527 178.370 175.800 0.072 0.000 1.111 4 F CA 1.903 59.891 58.000 -0.020 0.000 1.224 4 F CB -0.797 38.169 39.000 -0.057 0.000 0.991 4 F HN 0.100 nan 8.300 nan 0.000 0.471 5 E N -0.199 120.061 120.200 0.100 0.000 2.110 5 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 5 E C 2.199 178.726 176.600 -0.122 0.000 0.988 5 E CA 1.226 57.609 56.400 -0.028 0.000 0.804 5 E CB -0.278 29.334 29.700 -0.148 0.000 0.745 5 E HN 0.426 nan 8.360 nan 0.000 0.458 6 M N 0.711 120.149 119.600 -0.269 0.000 2.067 6 M HA -0.187 4.292 4.480 -0.001 0.000 0.260 6 M C 2.160 178.357 176.300 -0.171 0.000 1.069 6 M CA 1.549 56.605 55.300 -0.407 0.000 1.117 6 M CB -0.028 32.276 32.600 -0.493 0.000 1.334 6 M HN 0.118 nan 8.290 nan 0.000 0.407 7 L N -0.251 120.899 121.223 -0.122 0.000 2.131 7 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 7 L C 2.602 179.407 176.870 -0.109 0.000 1.092 7 L CA 1.173 55.940 54.840 -0.122 0.000 0.759 7 L CB -0.633 41.290 42.059 -0.226 0.000 0.903 7 L HN 0.348 nan 8.230 nan 0.000 0.435 8 R N 0.750 121.216 120.500 -0.056 0.000 2.120 8 R HA -0.142 4.197 4.340 -0.001 0.000 0.234 8 R C 1.999 178.259 176.300 -0.066 0.000 1.123 8 R CA 1.557 57.572 56.100 -0.142 0.000 0.975 8 R CB -0.427 29.834 30.300 -0.065 0.000 0.866 8 R HN 0.284 nan 8.270 nan 0.000 0.446 9 I N 0.330 120.903 120.570 0.005 0.000 2.286 9 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 9 I C 1.429 177.590 176.117 0.073 0.000 1.104 9 I CA 1.396 62.733 61.300 0.062 0.000 1.397 9 I CB -0.228 37.872 38.000 0.166 0.000 1.072 9 I HN 0.181 nan 8.210 nan 0.000 0.417 10 D N 0.488 120.954 120.400 0.110 0.000 2.144 10 D HA -0.140 4.500 4.640 -0.001 0.000 0.200 10 D C 2.065 178.406 176.300 0.070 0.000 0.978 10 D CA 1.119 55.188 54.000 0.114 0.000 0.833 10 D CB -0.067 40.833 40.800 0.166 0.000 0.961 10 D HN 0.352 nan 8.370 nan 0.000 0.470 11 E N 0.070 120.285 120.200 0.025 0.000 2.276 11 E HA 0.210 4.559 4.350 -0.001 0.000 0.193 11 E C 1.419 178.018 176.600 -0.002 0.000 0.983 11 E CA 0.535 56.962 56.400 0.045 0.000 0.861 11 E CB 0.608 30.340 29.700 0.054 0.000 0.817 11 E HN 0.198 nan 8.360 nan 0.000 0.485 12 G N 1.601 110.368 108.800 -0.055 0.000 2.741 12 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.222 12 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.222 12 G C -0.913 173.924 174.900 -0.105 0.000 1.364 12 G CA -0.112 44.938 45.100 -0.083 0.000 0.866 12 G HN 0.211 nan 8.290 nan 0.000 0.555 13 L N -0.397 120.761 121.223 -0.108 0.000 2.476 13 L HA 0.871 5.211 4.340 -0.001 0.000 0.269 13 L C -0.229 176.588 176.870 -0.087 0.000 0.965 13 L CA -0.600 54.191 54.840 -0.082 0.000 0.845 13 L CB 1.793 43.809 42.059 -0.072 0.000 1.259 13 L HN 0.833 nan 8.230 nan 0.000 0.403 14 R N 5.216 125.688 120.500 -0.046 0.000 2.575 14 R HA 0.511 4.850 4.340 -0.001 0.000 0.293 14 R C -0.069 176.279 176.300 0.081 0.000 0.983 14 R CA -0.722 55.350 56.100 -0.047 0.000 0.887 14 R CB 1.966 32.112 30.300 -0.256 0.000 1.184 14 R HN 0.721 nan 8.270 nan 0.000 0.445 15 L N 1.358 122.616 121.223 0.057 0.000 2.592 15 L HA 0.234 4.573 4.340 -0.001 0.000 0.227 15 L C 0.549 177.473 176.870 0.090 0.000 1.127 15 L CA 0.495 55.378 54.840 0.071 0.000 0.884 15 L CB 0.001 42.083 42.059 0.038 0.000 1.065 15 L HN 0.373 nan 8.230 nan 0.000 0.457 16 K N 1.016 121.489 120.400 0.122 0.000 2.316 16 K HA 0.419 4.738 4.320 -0.001 0.000 0.251 16 K C -0.187 176.538 176.600 0.208 0.000 0.934 16 K CA -0.792 55.570 56.287 0.125 0.000 0.802 16 K CB 2.039 34.594 32.500 0.090 0.000 1.171 16 K HN -0.134 nan 8.250 nan 0.000 0.426 17 I N 4.819 125.479 120.570 0.148 0.000 2.919 17 I HA -0.141 4.029 4.170 -0.001 0.000 0.303 17 I C -0.180 176.097 176.117 0.265 0.000 1.221 17 I CA 0.680 62.070 61.300 0.150 0.000 1.444 17 I CB -0.291 37.733 38.000 0.041 0.000 1.331 17 I HN 0.592 nan 8.210 nan 0.000 0.572 18 Y N 4.114 124.518 120.300 0.174 0.000 2.644 18 Y HA 0.642 5.191 4.550 -0.001 0.000 0.338 18 Y C -1.161 174.842 175.900 0.171 0.000 1.119 18 Y CA -1.624 56.569 58.100 0.154 0.000 1.060 18 Y CB 0.929 39.444 38.460 0.090 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.472 19 K N 2.204 122.717 120.400 0.188 0.000 2.159 19 K HA 0.219 4.538 4.320 -0.001 0.000 0.266 19 K C -0.844 175.807 176.600 0.086 0.000 0.975 19 K CA -0.818 55.457 56.287 -0.021 0.000 0.865 19 K CB 1.203 33.644 32.500 -0.098 0.000 1.087 19 K HN 0.859 nan 8.250 nan 0.000 0.446 20 D N 0.652 121.032 120.400 -0.034 0.000 2.398 20 D HA -0.081 4.558 4.640 -0.001 0.000 0.264 20 D C 1.170 177.490 176.300 0.034 0.000 1.263 20 D CA -0.121 53.931 54.000 0.088 0.000 1.037 20 D CB 0.012 40.855 40.800 0.073 0.000 1.101 20 D HN 0.571 nan 8.370 nan 0.000 0.551 21 T N -2.981 111.604 114.554 0.053 0.000 2.929 21 T HA -0.142 4.207 4.350 -0.001 0.000 0.271 21 T C 1.040 175.694 174.700 -0.077 0.000 1.085 21 T CA 0.943 63.047 62.100 0.006 0.000 1.125 21 T CB -0.248 68.640 68.868 0.034 0.000 0.874 21 T HN 0.408 nan 8.240 nan 0.000 0.494 22 E N 0.889 120.992 120.200 -0.161 0.000 2.479 22 E HA 0.256 4.606 4.350 -0.001 0.000 0.193 22 E C 1.584 177.815 176.600 -0.615 0.000 1.049 22 E CA 0.524 56.703 56.400 -0.368 0.000 0.870 22 E CB 0.106 29.548 29.700 -0.430 0.000 0.944 22 E HN 0.747 nan 8.360 nan 0.000 0.492 23 G N 1.209 109.751 108.800 -0.430 0.000 2.141 23 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.242 23 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.242 23 G C -0.309 174.319 174.900 -0.454 0.000 0.982 23 G CA -0.052 44.811 45.100 -0.395 0.000 0.662 23 G HN 0.149 nan 8.290 nan 0.000 0.527 24 Y N -0.333 119.846 120.300 -0.201 0.000 2.334 24 Y HA 0.627 5.177 4.550 -0.001 0.000 0.328 24 Y C 0.714 176.452 175.900 -0.270 0.000 1.130 24 Y CA -2.016 55.936 58.100 -0.248 0.000 1.163 24 Y CB 0.493 38.874 38.460 -0.131 0.000 1.207 24 Y HN 0.153 nan 8.280 nan 0.000 0.471 25 Y N 1.635 121.979 120.300 0.072 0.000 2.650 25 Y HA 0.212 4.762 4.550 -0.001 0.000 0.331 25 Y C 0.664 176.477 175.900 -0.146 0.000 1.165 25 Y CA 0.173 58.239 58.100 -0.057 0.000 1.473 25 Y CB -0.114 38.335 38.460 -0.018 0.000 1.224 25 Y HN 0.527 nan 8.280 nan 0.000 0.533 26 T N 4.476 118.924 114.554 -0.176 0.000 2.841 26 T HA 0.732 5.081 4.350 -0.001 0.000 0.296 26 T C -1.208 173.276 174.700 -0.359 0.000 1.166 26 T CA -0.710 61.186 62.100 -0.340 0.000 1.007 26 T CB 2.140 70.629 68.868 -0.632 0.000 1.253 26 T HN 0.489 nan 8.240 nan 0.000 0.511 27 I N -0.552 119.990 120.570 -0.046 0.000 3.181 27 I HA 0.586 4.755 4.170 -0.001 0.000 0.311 27 I C 0.579 176.887 176.117 0.319 0.000 1.287 27 I CA 0.369 61.785 61.300 0.194 0.000 0.958 27 I CB 1.646 39.738 38.000 0.154 0.000 1.294 27 I HN 0.915 nan 8.210 nan 0.000 0.467 28 G N 4.048 113.025 108.800 0.295 0.000 2.556 28 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.283 28 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.283 28 G C -0.081 174.925 174.900 0.177 0.000 1.177 28 G CA 0.365 45.579 45.100 0.191 0.000 0.978 28 G HN 0.746 nan 8.290 nan 0.000 0.554 29 I N 2.724 123.357 120.570 0.105 0.000 2.325 29 I HA 0.471 4.640 4.170 -0.001 0.000 0.285 29 I C 1.416 177.669 176.117 0.226 0.000 1.128 29 I CA 0.900 62.182 61.300 -0.030 0.000 1.261 29 I CB 0.165 37.821 38.000 -0.573 0.000 1.529 29 I HN 1.790 nan 8.210 nan 0.000 0.557 30 G N 2.788 111.791 108.800 0.337 0.000 2.160 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.251 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.251 30 G C 0.176 175.250 174.900 0.290 0.000 1.008 30 G CA -0.034 45.307 45.100 0.402 0.000 0.724 30 G HN 0.722 nan 8.290 nan 0.000 0.514 31 H N -0.226 118.945 119.070 0.169 0.000 2.846 31 H HA 0.533 5.088 4.556 -0.001 0.000 0.278 31 H C 0.664 175.990 175.328 -0.005 0.000 1.117 31 H CA -0.753 55.333 56.048 0.063 0.000 1.406 31 H CB 0.430 30.249 29.762 0.096 0.000 1.445 31 H HN 0.383 nan 8.280 nan 0.000 0.469 32 L N 5.643 126.591 121.223 -0.458 0.000 2.455 32 L HA 0.071 4.410 4.340 -0.001 0.000 0.272 32 L C -0.158 176.499 176.870 -0.355 0.000 1.174 32 L CA 0.457 55.106 54.840 -0.318 0.000 0.869 32 L CB 0.291 42.196 42.059 -0.256 0.000 1.130 32 L HN 0.866 nan 8.230 nan 0.000 0.474 33 L N 3.031 124.175 121.223 -0.131 0.000 2.200 33 L HA 0.256 4.595 4.340 -0.001 0.000 0.200 33 L C 0.843 177.683 176.870 -0.050 0.000 1.072 33 L CA 0.781 55.596 54.840 -0.040 0.000 0.787 33 L CB -0.059 42.028 42.059 0.047 0.000 0.957 33 L HN 0.802 nan 8.230 nan 0.000 0.459 34 T N -1.937 112.597 114.554 -0.034 0.000 2.830 34 T HA 0.219 4.568 4.350 -0.001 0.000 0.322 34 T C -0.524 174.104 174.700 -0.119 0.000 1.501 34 T CA -0.634 61.431 62.100 -0.058 0.000 1.036 34 T CB 1.592 70.472 68.868 0.021 0.000 1.379 34 T HN -0.021 nan 8.240 nan 0.000 0.493 35 K N 1.033 121.288 120.400 -0.242 0.000 2.374 35 K HA 0.232 4.551 4.320 -0.001 0.000 0.196 35 K C 0.769 177.340 176.600 -0.048 0.000 1.023 35 K CA -0.116 55.912 56.287 -0.431 0.000 1.103 35 K CB 0.483 32.576 32.500 -0.678 0.000 0.848 35 K HN 0.473 nan 8.250 nan 0.000 0.528 36 S N 1.389 117.106 115.700 0.028 0.000 2.580 36 S HA 0.157 4.626 4.470 -0.001 0.000 0.274 36 S C -1.826 172.891 174.600 0.195 0.000 1.329 36 S CA -1.413 56.843 58.200 0.093 0.000 1.036 36 S CB 0.888 64.127 63.200 0.066 0.000 0.919 36 S HN -0.118 nan 8.310 nan 0.000 0.515 37 P HA 0.028 nan 4.420 nan 0.000 0.226 37 P C 0.310 177.814 177.300 0.339 0.000 1.153 37 P CA 0.468 63.681 63.100 0.188 0.000 0.777 37 P CB -0.080 31.686 31.700 0.110 0.000 0.794 38 S N 0.131 115.973 115.700 0.237 0.000 2.488 38 S HA 0.089 4.559 4.470 -0.001 0.000 0.278 38 S C 1.137 175.761 174.600 0.041 0.000 1.259 38 S CA -0.624 57.664 58.200 0.147 0.000 1.061 38 S CB -0.176 63.062 63.200 0.063 0.000 0.910 38 S HN -0.127 nan 8.310 nan 0.000 0.491 39 L N 6.035 127.198 121.223 -0.100 0.000 2.201 39 L HA 0.040 4.380 4.340 -0.001 0.000 0.212 39 L C 1.845 178.546 176.870 -0.281 0.000 1.105 39 L CA 1.712 56.267 54.840 -0.476 0.000 0.775 39 L CB -0.597 41.272 42.059 -0.316 0.000 0.913 39 L HN 0.657 nan 8.230 nan 0.000 0.440 40 N N -0.189 118.434 118.700 -0.129 0.000 2.300 40 N HA -0.020 4.719 4.740 -0.001 0.000 0.179 40 N C 1.807 177.273 175.510 -0.074 0.000 1.016 40 N CA 1.193 54.191 53.050 -0.087 0.000 0.876 40 N CB -0.110 38.350 38.487 -0.044 0.000 0.979 40 N HN 0.481 nan 8.380 nan 0.000 0.432 41 A N 0.994 123.780 122.820 -0.056 0.000 1.969 41 A HA 0.048 4.368 4.320 -0.001 0.000 0.218 41 A C 2.324 179.880 177.584 -0.048 0.000 1.169 41 A CA 1.707 53.726 52.037 -0.030 0.000 0.635 41 A CB -0.525 18.478 19.000 0.005 0.000 0.810 41 A HN 0.297 nan 8.150 nan 0.000 0.445 42 A N -0.262 122.491 122.820 -0.112 0.000 1.897 42 A HA -0.089 4.230 4.320 -0.001 0.000 0.215 42 A C 2.086 179.609 177.584 -0.102 0.000 1.181 42 A CA 1.722 53.686 52.037 -0.122 0.000 0.620 42 A CB -0.353 18.458 19.000 -0.315 0.000 0.821 42 A HN 0.497 nan 8.150 nan 0.000 0.443 43 K N -0.389 119.935 120.400 -0.127 0.000 2.148 43 K HA -0.084 4.235 4.320 -0.001 0.000 0.204 43 K C 2.405 178.980 176.600 -0.042 0.000 1.050 43 K CA 1.260 57.500 56.287 -0.078 0.000 0.942 43 K CB -0.151 32.302 32.500 -0.078 0.000 0.724 43 K HN 0.443 nan 8.250 nan 0.000 0.446 44 S N 0.747 116.423 115.700 -0.040 0.000 2.368 44 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 44 S C 1.770 176.364 174.600 -0.010 0.000 1.029 44 S CA 1.137 59.324 58.200 -0.021 0.000 0.988 44 S CB -0.073 63.115 63.200 -0.019 0.000 0.838 44 S HN 0.195 nan 8.310 nan 0.000 0.462 45 E N 0.893 121.090 120.200 -0.006 0.000 2.077 45 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 45 E C 2.071 178.688 176.600 0.028 0.000 0.989 45 E CA 0.772 57.179 56.400 0.013 0.000 0.800 45 E CB -0.617 29.093 29.700 0.018 0.000 0.746 45 E HN 0.466 nan 8.360 nan 0.000 0.452 46 L N 1.896 123.131 121.223 0.020 0.000 2.017 46 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 46 L C 1.521 178.397 176.870 0.010 0.000 1.073 46 L CA 1.950 56.805 54.840 0.026 0.000 0.745 46 L CB -0.546 41.521 42.059 0.014 0.000 0.894 46 L HN -0.088 nan 8.230 nan 0.000 0.432 47 D N -0.430 119.971 120.400 0.001 0.000 2.178 47 D HA -0.218 4.421 4.640 -0.001 0.000 0.201 47 D C 2.131 178.431 176.300 -0.000 0.000 0.980 47 D CA 1.353 55.352 54.000 -0.002 0.000 0.842 47 D CB -0.056 40.740 40.800 -0.006 0.000 0.948 47 D HN 0.443 nan 8.370 nan 0.000 0.472 48 K N 0.633 121.035 120.400 0.003 0.000 2.097 48 K HA -0.030 4.289 4.320 -0.001 0.000 0.205 48 K C 1.927 178.531 176.600 0.007 0.000 1.050 48 K CA 1.186 57.476 56.287 0.005 0.000 0.938 48 K CB 0.027 32.532 32.500 0.008 0.000 0.718 48 K HN 0.012 nan 8.250 nan 0.000 0.442 49 A N 1.046 123.873 122.820 0.011 0.000 1.929 49 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 49 A C 1.957 179.526 177.584 -0.024 0.000 1.176 49 A CA 0.961 52.996 52.037 -0.003 0.000 0.628 49 A CB -0.267 18.732 19.000 -0.002 0.000 0.816 49 A HN 0.293 nan 8.150 nan 0.000 0.444 50 I N -1.327 119.232 120.570 -0.018 0.000 2.584 50 I HA 0.077 4.246 4.170 -0.001 0.000 0.255 50 I C 1.831 177.943 176.117 -0.009 0.000 1.145 50 I CA 1.483 62.773 61.300 -0.017 0.000 1.462 50 I CB -1.501 36.493 38.000 -0.011 0.000 1.102 50 I HN 0.522 nan 8.210 nan 0.000 0.433 51 G N 2.686 111.483 108.800 -0.006 0.000 2.142 51 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.225 51 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.225 51 G C 0.362 175.261 174.900 -0.003 0.000 1.015 51 G CA 0.427 45.525 45.100 -0.004 0.000 0.716 51 G HN 0.610 nan 8.290 nan 0.000 0.508 52 R N -1.916 118.583 120.500 -0.003 0.000 2.728 52 R HA 0.472 4.812 4.340 -0.001 0.000 0.274 52 R C -1.319 174.980 176.300 -0.002 0.000 1.030 52 R CA -0.919 55.180 56.100 -0.002 0.000 0.876 52 R CB 0.125 30.424 30.300 -0.001 0.000 1.259 52 R HN 0.016 nan 8.270 nan 0.000 0.468 53 N N 0.704 119.403 118.700 -0.002 0.000 2.415 53 N HA 0.061 4.800 4.740 -0.001 0.000 0.250 53 N C 0.519 176.027 175.510 -0.002 0.000 1.127 53 N CA 0.298 53.346 53.050 -0.003 0.000 0.945 53 N CB 1.234 39.719 38.487 -0.003 0.000 1.196 53 N HN 0.653 nan 8.380 nan 0.000 0.499 54 T N -0.255 114.297 114.554 -0.003 0.000 3.037 54 T HA 0.050 4.400 4.350 -0.001 0.000 0.251 54 T C 0.851 175.551 174.700 -0.000 0.000 1.079 54 T CA -0.192 61.908 62.100 0.001 0.000 1.067 54 T CB -0.102 68.769 68.868 0.003 0.000 0.948 54 T HN 0.464 nan 8.240 nan 0.000 0.496 55 N N 1.369 120.066 118.700 -0.006 0.000 2.721 55 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 55 N C 1.016 176.522 175.510 -0.006 0.000 1.072 55 N CA 1.353 54.398 53.050 -0.008 0.000 0.710 55 N CB -1.647 36.837 38.487 -0.004 0.000 0.993 55 N HN 1.117 nan 8.380 nan 0.000 0.547 56 G N -3.039 105.756 108.800 -0.008 0.000 2.162 56 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.260 56 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.260 56 G C -0.036 174.876 174.900 0.021 0.000 0.976 56 G CA 0.518 45.617 45.100 -0.002 0.000 0.655 56 G HN 0.831 nan 8.290 nan 0.000 0.533 57 V N 1.555 121.481 119.914 0.021 0.000 2.735 57 V HA 0.814 4.933 4.120 -0.001 0.000 0.310 57 V C 0.434 176.544 176.094 0.026 0.000 1.061 57 V CA -0.383 61.935 62.300 0.030 0.000 0.913 57 V CB 1.986 33.824 31.823 0.024 0.000 1.005 57 V HN 0.753 nan 8.190 nan 0.000 0.428 58 I N 0.622 121.212 120.570 0.033 0.000 3.145 58 I HA 0.896 5.066 4.170 -0.001 0.000 0.313 58 I C 0.135 176.267 176.117 0.026 0.000 1.122 58 I CA -0.610 60.707 61.300 0.027 0.000 0.987 58 I CB 2.554 40.573 38.000 0.032 0.000 1.236 58 I HN 0.663 nan 8.210 nan 0.000 0.453 59 T N -1.141 113.426 114.554 0.021 0.000 2.912 59 T HA 0.329 4.678 4.350 -0.001 0.000 0.280 59 T C 0.762 175.475 174.700 0.022 0.000 0.989 59 T CA -0.555 61.556 62.100 0.018 0.000 0.995 59 T CB 1.805 70.680 68.868 0.013 0.000 1.077 59 T HN 0.884 nan 8.240 nan 0.000 0.531 60 K N 0.079 120.490 120.400 0.018 0.000 2.063 60 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 60 K C 1.453 178.070 176.600 0.029 0.000 1.048 60 K CA 1.967 58.266 56.287 0.020 0.000 0.928 60 K CB -0.342 32.166 32.500 0.012 0.000 0.713 60 K HN 0.602 nan 8.250 nan 0.000 0.442 61 D N 0.589 121.002 120.400 0.022 0.000 2.117 61 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 61 D C 1.720 178.038 176.300 0.031 0.000 0.987 61 D CA 1.243 55.257 54.000 0.023 0.000 0.829 61 D CB -0.067 40.740 40.800 0.013 0.000 0.961 61 D HN 0.356 nan 8.370 nan 0.000 0.460 62 E N 0.356 120.571 120.200 0.025 0.000 2.077 62 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 62 E C 2.085 178.706 176.600 0.035 0.000 0.989 62 E CA 0.984 57.397 56.400 0.021 0.000 0.800 62 E CB -0.049 29.659 29.700 0.013 0.000 0.746 62 E HN 0.203 nan 8.360 nan 0.000 0.452 63 A N 1.322 124.172 122.820 0.049 0.000 1.902 63 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 63 A C 1.912 179.575 177.584 0.132 0.000 1.181 63 A CA 1.548 53.630 52.037 0.074 0.000 0.623 63 A CB -0.413 18.623 19.000 0.061 0.000 0.818 63 A HN 0.155 nan 8.150 nan 0.000 0.443 64 E N -0.655 119.623 120.200 0.129 0.000 2.204 64 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 64 E C 2.036 178.754 176.600 0.197 0.000 0.989 64 E CA 1.229 57.753 56.400 0.206 0.000 0.824 64 E CB -0.064 29.717 29.700 0.136 0.000 0.756 64 E HN 0.669 nan 8.360 nan 0.000 0.477 65 K N 0.881 121.348 120.400 0.112 0.000 2.025 65 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 65 K C 2.040 178.697 176.600 0.094 0.000 1.049 65 K CA 0.817 57.151 56.287 0.079 0.000 0.933 65 K CB 0.009 32.530 32.500 0.034 0.000 0.714 65 K HN 0.067 nan 8.250 nan 0.000 0.438 66 L N 0.319 121.585 121.223 0.072 0.000 2.079 66 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 66 L C 2.426 179.435 176.870 0.231 0.000 1.081 66 L CA 0.942 55.793 54.840 0.019 0.000 0.752 66 L CB -0.511 41.439 42.059 -0.182 0.000 0.896 66 L HN 0.220 nan 8.230 nan 0.000 0.433 67 F N 1.511 121.548 119.950 0.146 0.000 2.075 67 F HA -0.212 4.315 4.527 -0.001 0.000 0.297 67 F C 2.478 178.462 175.800 0.308 0.000 1.113 67 F CA 1.519 59.679 58.000 0.267 0.000 1.218 67 F CB -0.573 38.574 39.000 0.246 0.000 0.984 67 F HN 0.106 nan 8.300 nan 0.000 0.472 68 N N 0.536 119.366 118.700 0.216 0.000 2.104 68 N HA -0.211 4.529 4.740 -0.001 0.000 0.190 68 N C 1.840 177.421 175.510 0.119 0.000 1.024 68 N CA 1.693 54.833 53.050 0.149 0.000 0.853 68 N CB -0.551 37.984 38.487 0.080 0.000 1.008 68 N HN 0.545 nan 8.380 nan 0.000 0.424 69 Q N 0.374 120.243 119.800 0.115 0.000 2.084 69 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 69 Q C 1.163 177.223 176.000 0.100 0.000 0.978 69 Q CA 1.093 56.948 55.803 0.088 0.000 0.844 69 Q CB -0.024 28.754 28.738 0.067 0.000 0.898 69 Q HN 0.339 nan 8.270 nan 0.000 0.426 70 D N 0.050 120.551 120.400 0.169 0.000 2.144 70 D HA -0.117 4.523 4.640 -0.001 0.000 0.199 70 D C 2.000 178.406 176.300 0.177 0.000 0.984 70 D CA 0.862 54.965 54.000 0.172 0.000 0.834 70 D CB -0.141 40.810 40.800 0.251 0.000 0.955 70 D HN 0.046 nan 8.370 nan 0.000 0.465 71 V N 1.009 120.996 119.914 0.121 0.000 2.295 71 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 71 V C 2.146 178.218 176.094 -0.037 0.000 1.049 71 V CA 1.881 64.142 62.300 -0.064 0.000 1.024 71 V CB -0.502 30.974 31.823 -0.579 0.000 0.648 71 V HN 0.082 nan 8.190 nan 0.000 0.447 72 D N 0.171 120.574 120.400 0.005 0.000 2.116 72 D HA -0.198 4.442 4.640 -0.001 0.000 0.193 72 D C 2.109 178.408 176.300 -0.001 0.000 0.998 72 D CA 1.728 55.736 54.000 0.014 0.000 0.836 72 D CB -0.186 40.636 40.800 0.037 0.000 0.951 72 D HN 0.386 nan 8.370 nan 0.000 0.449 73 A N 0.244 123.070 122.820 0.010 0.000 1.933 73 A HA 0.036 4.355 4.320 -0.001 0.000 0.218 73 A C 2.330 179.900 177.584 -0.024 0.000 1.175 73 A CA 2.123 54.156 52.037 -0.007 0.000 0.628 73 A CB -1.007 17.992 19.000 -0.001 0.000 0.814 73 A HN 0.327 nan 8.150 nan 0.000 0.444 74 A N -0.420 122.397 122.820 -0.004 0.000 1.877 74 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 74 A C 2.239 179.785 177.584 -0.063 0.000 1.186 74 A CA 1.862 53.895 52.037 -0.008 0.000 0.620 74 A CB -1.057 17.993 19.000 0.083 0.000 0.822 74 A HN 0.403 nan 8.150 nan 0.000 0.443 75 V N -0.001 119.865 119.914 -0.079 0.000 2.255 75 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 75 V C 2.646 178.636 176.094 -0.174 0.000 1.051 75 V CA 2.406 64.610 62.300 -0.159 0.000 1.018 75 V CB -0.868 30.889 31.823 -0.111 0.000 0.641 75 V HN 0.526 nan 8.190 nan 0.000 0.445 76 R N 0.002 120.443 120.500 -0.099 0.000 2.105 76 R HA -0.125 4.214 4.340 -0.001 0.000 0.239 76 R C 2.448 178.696 176.300 -0.085 0.000 1.135 76 R CA 1.468 57.519 56.100 -0.082 0.000 0.967 76 R CB -0.797 29.476 30.300 -0.045 0.000 0.861 76 R HN 0.621 nan 8.270 nan 0.000 0.442 77 G N 0.778 109.531 108.800 -0.079 0.000 2.408 77 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 77 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 77 G C 1.419 176.266 174.900 -0.089 0.000 1.150 77 G CA 0.424 45.481 45.100 -0.070 0.000 0.776 77 G HN 0.168 nan 8.290 nan 0.000 0.542 78 I N 0.422 120.910 120.570 -0.136 0.000 2.179 78 I HA -0.129 4.040 4.170 -0.001 0.000 0.242 78 I C 2.539 178.556 176.117 -0.167 0.000 1.088 78 I CA 0.811 62.009 61.300 -0.170 0.000 1.357 78 I CB -0.108 37.702 38.000 -0.317 0.000 1.051 78 I HN 0.119 nan 8.210 nan 0.000 0.409 79 L N -0.227 120.877 121.223 -0.198 0.000 2.275 79 L HA -0.112 4.227 4.340 -0.001 0.000 0.215 79 L C 2.412 179.242 176.870 -0.067 0.000 1.119 79 L CA 0.966 55.727 54.840 -0.132 0.000 0.790 79 L CB -0.509 41.477 42.059 -0.121 0.000 0.919 79 L HN 0.143 nan 8.230 nan 0.000 0.443 80 R N -0.474 119.989 120.500 -0.062 0.000 2.254 80 R HA 0.060 4.399 4.340 -0.001 0.000 0.195 80 R C 0.700 176.983 176.300 -0.029 0.000 0.957 80 R CA -0.109 55.969 56.100 -0.038 0.000 1.024 80 R CB 0.044 30.322 30.300 -0.036 0.000 0.952 80 R HN 0.244 nan 8.270 nan 0.000 0.484 81 N N 0.845 119.524 118.700 -0.034 0.000 2.422 81 N HA 0.051 4.791 4.740 -0.001 0.000 0.264 81 N C 0.474 175.980 175.510 -0.007 0.000 1.063 81 N CA 0.110 53.148 53.050 -0.020 0.000 0.959 81 N CB 1.689 40.162 38.487 -0.024 0.000 1.087 81 N HN 0.039 nan 8.380 nan 0.000 0.483 82 A N 4.433 127.252 122.820 -0.002 0.000 2.019 82 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 82 A C 1.894 179.485 177.584 0.012 0.000 1.164 82 A CA 1.439 53.479 52.037 0.005 0.000 0.644 82 A CB -0.000 19.002 19.000 0.004 0.000 0.805 82 A HN 0.712 nan 8.150 nan 0.000 0.449 83 K N -0.723 119.684 120.400 0.011 0.000 2.262 83 K HA 0.278 4.597 4.320 -0.001 0.000 0.200 83 K C 1.602 178.218 176.600 0.027 0.000 1.049 83 K CA 0.515 56.812 56.287 0.018 0.000 0.979 83 K CB -0.069 32.442 32.500 0.018 0.000 0.773 83 K HN 0.464 nan 8.250 nan 0.000 0.474 84 L N 0.221 121.458 121.223 0.023 0.000 2.202 84 L HA 0.054 4.394 4.340 -0.001 0.000 0.205 84 L C 2.320 179.232 176.870 0.071 0.000 1.083 84 L CA 0.644 55.507 54.840 0.039 0.000 0.790 84 L CB -0.253 41.812 42.059 0.011 0.000 0.942 84 L HN 0.081 nan 8.230 nan 0.000 0.452 85 K N 0.851 121.277 120.400 0.045 0.000 2.044 85 K HA -0.185 4.135 4.320 -0.001 0.000 0.210 85 K C -0.582 176.089 176.600 0.119 0.000 1.049 85 K CA 1.772 58.100 56.287 0.070 0.000 0.927 85 K CB -0.740 31.778 32.500 0.030 0.000 0.713 85 K HN 0.168 nan 8.250 nan 0.000 0.443 86 P HA -0.103 nan 4.420 nan 0.000 0.218 86 P C 1.420 178.773 177.300 0.088 0.000 1.149 86 P CA 0.887 64.031 63.100 0.074 0.000 0.817 86 P CB 0.028 31.755 31.700 0.044 0.000 0.785 87 V N -0.927 119.047 119.914 0.099 0.000 2.261 87 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 87 V C 2.414 178.598 176.094 0.150 0.000 1.047 87 V CA 1.790 64.154 62.300 0.107 0.000 1.015 87 V CB -1.605 30.275 31.823 0.095 0.000 0.642 87 V HN -0.009 nan 8.190 nan 0.000 0.446 88 Y N 1.571 121.906 120.300 0.057 0.000 2.114 88 Y HA -0.309 4.240 4.550 -0.002 0.000 0.282 88 Y C 2.398 178.332 175.900 0.056 0.000 1.165 88 Y CA 2.231 60.368 58.100 0.062 0.000 1.148 88 Y CB -0.426 38.059 38.460 0.042 0.000 0.972 88 Y HN 0.316 nan 8.280 nan 0.000 0.504 89 D N -0.872 119.632 120.400 0.174 0.000 2.178 89 D HA -0.172 4.467 4.640 -0.001 0.000 0.201 89 D C 2.436 178.749 176.300 0.022 0.000 0.980 89 D CA 1.635 55.689 54.000 0.090 0.000 0.842 89 D CB -0.474 40.390 40.800 0.106 0.000 0.948 89 D HN 0.505 nan 8.370 nan 0.000 0.472 90 S N -0.510 115.213 115.700 0.039 0.000 2.461 90 S HA -0.017 4.453 4.470 -0.001 0.000 0.228 90 S C 1.094 175.726 174.600 0.053 0.000 1.005 90 S CA 0.003 58.229 58.200 0.043 0.000 0.942 90 S CB -0.241 62.991 63.200 0.053 0.000 0.776 90 S HN 0.108 nan 8.310 nan 0.000 0.514 91 L N 3.037 124.270 121.223 0.017 0.000 2.439 91 L HA 0.340 4.679 4.340 -0.001 0.000 0.261 91 L C 0.671 177.501 176.870 -0.066 0.000 1.153 91 L CA -0.861 53.992 54.840 0.022 0.000 0.808 91 L CB 0.361 42.418 42.059 -0.003 0.000 1.126 91 L HN 0.397 nan 8.230 nan 0.000 0.460 92 D N 1.056 121.418 120.400 -0.064 0.000 2.398 92 D HA 0.098 4.738 4.640 -0.001 0.000 0.247 92 D C 0.767 176.971 176.300 -0.159 0.000 1.227 92 D CA -0.135 53.803 54.000 -0.102 0.000 0.980 92 D CB 1.272 42.006 40.800 -0.110 0.000 1.106 92 D HN 0.559 nan 8.370 nan 0.000 0.493 93 A N 0.457 123.197 122.820 -0.133 0.000 1.902 93 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 93 A C 2.402 179.891 177.584 -0.160 0.000 1.181 93 A CA 1.582 53.549 52.037 -0.116 0.000 0.623 93 A CB -0.931 18.049 19.000 -0.034 0.000 0.818 93 A HN 0.430 nan 8.150 nan 0.000 0.443 94 V N 0.017 119.768 119.914 -0.272 0.000 2.295 94 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 94 V C 2.598 178.371 176.094 -0.535 0.000 1.049 94 V CA 2.278 64.240 62.300 -0.562 0.000 1.024 94 V CB -0.832 30.491 31.823 -0.833 0.000 0.648 94 V HN 0.536 nan 8.190 nan 0.000 0.447 95 R N -0.421 119.839 120.500 -0.400 0.000 2.148 95 R HA -0.061 4.278 4.340 -0.001 0.000 0.227 95 R C 2.493 178.670 176.300 -0.205 0.000 1.103 95 R CA 0.935 56.843 56.100 -0.321 0.000 0.983 95 R CB -0.307 29.900 30.300 -0.156 0.000 0.874 95 R HN 0.471 nan 8.270 nan 0.000 0.451 96 R N 0.431 120.814 120.500 -0.195 0.000 2.096 96 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 96 R C 2.303 178.585 176.300 -0.031 0.000 1.127 96 R CA 1.361 57.359 56.100 -0.170 0.000 0.968 96 R CB -0.304 29.758 30.300 -0.397 0.000 0.861 96 R HN 0.197 nan 8.270 nan 0.000 0.440 97 A N 0.188 122.952 122.820 -0.093 0.000 1.933 97 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 97 A C 2.191 179.704 177.584 -0.119 0.000 1.175 97 A CA 1.672 53.691 52.037 -0.030 0.000 0.628 97 A CB -0.427 18.652 19.000 0.132 0.000 0.814 97 A HN 0.217 nan 8.150 nan 0.000 0.444 98 S N -0.894 114.609 115.700 -0.328 0.000 2.368 98 S HA -0.115 4.355 4.470 -0.001 0.000 0.225 98 S C 1.844 176.276 174.600 -0.280 0.000 1.030 98 S CA 1.419 59.290 58.200 -0.549 0.000 0.999 98 S CB -0.334 61.951 63.200 -1.525 0.000 0.844 98 S HN 0.502 nan 8.310 nan 0.000 0.459 99 L N 1.544 122.749 121.223 -0.030 0.000 2.093 99 L HA 0.089 4.428 4.340 -0.001 0.000 0.208 99 L C 1.794 178.733 176.870 0.114 0.000 1.085 99 L CA 1.450 56.426 54.840 0.228 0.000 0.755 99 L CB -0.424 41.847 42.059 0.355 0.000 0.904 99 L HN 0.311 nan 8.230 nan 0.000 0.435 100 I N -0.474 120.154 120.570 0.097 0.000 2.252 100 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 100 I C 2.352 178.504 176.117 0.059 0.000 1.102 100 I CA 1.220 62.560 61.300 0.067 0.000 1.385 100 I CB -0.612 37.414 38.000 0.043 0.000 1.064 100 I HN 0.414 nan 8.210 nan 0.000 0.414 101 N N 1.494 120.207 118.700 0.021 0.000 2.069 101 N HA -0.203 4.536 4.740 -0.001 0.000 0.191 101 N C 1.968 177.539 175.510 0.103 0.000 1.031 101 N CA 1.845 54.922 53.050 0.045 0.000 0.852 101 N CB -0.121 38.386 38.487 0.033 0.000 1.018 101 N HN 0.273 nan 8.380 nan 0.000 0.423 102 M N -0.025 119.589 119.600 0.023 0.000 2.108 102 M HA -0.138 4.342 4.480 -0.001 0.000 0.261 102 M C 2.225 178.472 176.300 -0.088 0.000 1.066 102 M CA 1.123 56.345 55.300 -0.129 0.000 1.107 102 M CB -0.200 32.198 32.600 -0.336 0.000 1.356 102 M HN -0.048 nan 8.290 nan 0.000 0.406 103 V N -0.218 119.683 119.914 -0.021 0.000 2.427 103 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 103 V C 2.105 178.234 176.094 0.059 0.000 1.051 103 V CA 1.735 64.029 62.300 -0.009 0.000 1.048 103 V CB -0.779 31.039 31.823 -0.008 0.000 0.666 103 V HN 0.375 nan 8.190 nan 0.000 0.456 104 F N 0.612 120.547 119.950 -0.024 0.000 2.171 104 F HA -0.213 4.313 4.527 -0.002 0.000 0.300 104 F C 2.500 178.320 175.800 0.033 0.000 1.090 104 F CA 2.297 60.306 58.000 0.014 0.000 1.293 104 F CB -0.124 38.902 39.000 0.043 0.000 1.013 104 F HN 0.136 nan 8.300 nan 0.000 0.486 105 Q N 0.073 120.054 119.800 0.301 0.000 2.033 105 Q HA -0.139 4.200 4.340 -0.001 0.000 0.196 105 Q C 1.878 177.933 176.000 0.092 0.000 0.970 105 Q CA 1.855 57.797 55.803 0.232 0.000 0.828 105 Q CB -0.057 28.836 28.738 0.259 0.000 0.895 105 Q HN 0.591 nan 8.270 nan 0.000 0.440 106 M N -2.135 117.474 119.600 0.016 0.000 2.346 106 M HA 0.424 4.904 4.480 -0.001 0.000 0.280 106 M C 0.312 176.595 176.300 -0.028 0.000 1.075 106 M CA 0.360 55.658 55.300 -0.003 0.000 0.989 106 M CB 1.337 33.925 32.600 -0.021 0.000 1.447 106 M HN 0.125 nan 8.290 nan 0.000 0.511 107 G N 2.008 110.780 108.800 -0.048 0.000 2.716 107 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.686 107 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.686 107 G C -0.026 174.845 174.900 -0.049 0.000 1.337 107 G CA 0.079 45.146 45.100 -0.054 0.000 0.829 107 G HN 0.596 nan 8.290 nan 0.000 0.599 108 E N -0.301 119.872 120.200 -0.045 0.000 2.085 108 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 108 E C 2.453 179.041 176.600 -0.020 0.000 0.994 108 E CA 2.093 58.471 56.400 -0.037 0.000 0.801 108 E CB -0.191 29.486 29.700 -0.039 0.000 0.743 108 E HN 0.636 nan 8.360 nan 0.000 0.453 109 T N -0.169 114.378 114.554 -0.012 0.000 2.708 109 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 109 T C 1.730 176.450 174.700 0.033 0.000 1.037 109 T CA 1.204 63.308 62.100 0.007 0.000 1.146 109 T CB -0.611 68.259 68.868 0.004 0.000 0.865 109 T HN 0.400 nan 8.240 nan 0.000 0.435 110 G N 1.128 109.949 108.800 0.034 0.000 2.421 110 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 110 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 110 G C 1.708 176.684 174.900 0.126 0.000 1.171 110 G CA 0.933 46.085 45.100 0.086 0.000 0.775 110 G HN 0.433 nan 8.290 nan 0.000 0.543 111 V N 1.623 121.523 119.914 -0.023 0.000 2.358 111 V HA -0.097 4.022 4.120 -0.001 0.000 0.246 111 V C 3.310 179.428 176.094 0.040 0.000 1.047 111 V CA 1.851 64.069 62.300 -0.137 0.000 1.035 111 V CB -0.868 30.821 31.823 -0.222 0.000 0.658 111 V HN 0.463 nan 8.190 nan 0.000 0.452 112 A N 0.607 123.452 122.820 0.041 0.000 2.131 112 A HA -0.087 4.232 4.320 -0.001 0.000 0.220 112 A C 2.267 179.911 177.584 0.099 0.000 1.158 112 A CA 1.644 53.714 52.037 0.055 0.000 0.665 112 A CB -0.924 18.093 19.000 0.028 0.000 0.795 112 A HN 0.565 nan 8.150 nan 0.000 0.460 113 G N -1.864 107.029 108.800 0.156 0.000 2.598 113 G HA2 0.066 4.025 3.960 -0.001 0.000 0.215 113 G HA3 0.066 4.025 3.960 -0.001 0.000 0.215 113 G C 0.400 175.386 174.900 0.143 0.000 1.131 113 G CA 0.048 45.229 45.100 0.135 0.000 0.785 113 G HN 0.379 nan 8.290 nan 0.000 0.539 114 F N 2.362 122.294 119.950 -0.029 0.000 2.733 114 F HA 0.235 4.761 4.527 -0.002 0.000 0.344 114 F C 2.007 177.788 175.800 -0.031 0.000 1.179 114 F CA -0.544 57.439 58.000 -0.029 0.000 1.316 114 F CB -0.623 38.346 39.000 -0.053 0.000 1.577 114 F HN -0.075 nan 8.300 nan 0.000 0.591 115 T N -0.293 114.309 114.554 0.081 0.000 2.592 115 T HA -0.291 4.058 4.350 -0.001 0.000 0.267 115 T C 2.020 176.735 174.700 0.025 0.000 1.060 115 T CA 2.044 64.168 62.100 0.039 0.000 1.167 115 T CB -0.095 68.779 68.868 0.010 0.000 0.863 115 T HN 0.364 nan 8.240 nan 0.000 0.431 116 N N 0.902 119.608 118.700 0.009 0.000 2.188 116 N HA -0.014 4.725 4.740 -0.001 0.000 0.184 116 N C 2.197 177.710 175.510 0.004 0.000 1.018 116 N CA 1.035 54.083 53.050 -0.003 0.000 0.858 116 N CB -0.513 37.963 38.487 -0.018 0.000 0.989 116 N HN 0.310 nan 8.380 nan 0.000 0.426 117 S N 1.381 117.106 115.700 0.042 0.000 2.383 117 S HA 0.053 4.523 4.470 -0.001 0.000 0.227 117 S C 2.170 176.756 174.600 -0.023 0.000 1.026 117 S CA 0.541 58.763 58.200 0.036 0.000 0.981 117 S CB -0.206 63.078 63.200 0.140 0.000 0.818 117 S HN 0.233 nan 8.310 nan 0.000 0.472 118 L N 0.990 122.215 121.223 0.004 0.000 2.093 118 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 118 L C 2.739 179.591 176.870 -0.030 0.000 1.085 118 L CA 1.192 56.020 54.840 -0.021 0.000 0.755 118 L CB -0.415 41.653 42.059 0.015 0.000 0.904 118 L HN 0.242 nan 8.230 nan 0.000 0.435 119 R N 0.199 120.684 120.500 -0.026 0.000 2.092 119 R HA -0.145 4.194 4.340 -0.001 0.000 0.231 119 R C 2.315 178.572 176.300 -0.072 0.000 1.119 119 R CA 1.378 57.454 56.100 -0.040 0.000 0.970 119 R CB -0.100 30.181 30.300 -0.032 0.000 0.864 119 R HN 0.273 nan 8.270 nan 0.000 0.440 120 M N 0.299 119.852 119.600 -0.077 0.000 2.132 120 M HA -0.150 4.330 4.480 -0.001 0.000 0.263 120 M C 2.180 178.374 176.300 -0.178 0.000 1.065 120 M CA 1.527 56.757 55.300 -0.117 0.000 1.122 120 M CB -0.126 32.423 32.600 -0.085 0.000 1.365 120 M HN 0.170 nan 8.290 nan 0.000 0.411 121 L N -0.419 120.729 121.223 -0.126 0.000 2.046 121 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 121 L C 2.608 179.407 176.870 -0.118 0.000 1.077 121 L CA 1.451 56.242 54.840 -0.082 0.000 0.747 121 L CB -0.703 41.327 42.059 -0.048 0.000 0.896 121 L HN 0.392 nan 8.230 nan 0.000 0.432 122 Q N -0.028 119.726 119.800 -0.077 0.000 2.181 122 Q HA -0.242 4.097 4.340 -0.001 0.000 0.205 122 Q C 1.989 177.910 176.000 -0.131 0.000 0.980 122 Q CA 1.424 57.192 55.803 -0.058 0.000 0.862 122 Q CB 0.096 28.815 28.738 -0.032 0.000 0.905 122 Q HN 0.538 nan 8.270 nan 0.000 0.429 123 Q N -0.268 119.413 119.800 -0.198 0.000 2.403 123 Q HA 0.015 4.354 4.340 -0.001 0.000 0.203 123 Q C -0.386 175.380 176.000 -0.391 0.000 0.932 123 Q CA 0.281 55.948 55.803 -0.227 0.000 0.945 123 Q CB 0.456 29.080 28.738 -0.190 0.000 1.045 123 Q HN 0.232 nan 8.270 nan 0.000 0.511 124 K N 0.155 120.140 120.400 -0.690 0.000 3.192 124 K HA -0.191 4.128 4.320 -0.001 0.000 0.278 124 K C -0.607 175.136 176.600 -1.428 0.000 1.164 124 K CA 0.512 55.947 56.287 -1.420 0.000 0.816 124 K CB -1.310 30.720 32.500 -0.783 0.000 1.256 124 K HN 0.219 nan 8.250 nan 0.000 0.497 125 R N 0.397 120.374 120.500 -0.872 0.000 3.570 125 R HA 0.105 4.444 4.340 -0.001 0.000 0.233 125 R C 0.683 176.806 176.300 -0.295 0.000 1.492 125 R CA -0.345 55.468 56.100 -0.479 0.000 1.504 125 R CB -0.217 29.928 30.300 -0.259 0.000 1.314 125 R HN 0.277 nan 8.270 nan 0.000 0.687 126 W N 0.591 121.890 121.300 -0.002 0.000 2.335 126 W HA -0.189 4.472 4.660 0.000 0.000 0.311 126 W C 1.255 177.784 176.519 0.018 0.000 1.213 126 W CA 0.492 57.845 57.345 0.013 0.000 1.274 126 W CB -0.110 29.369 29.460 0.032 0.000 1.148 126 W HN 0.350 nan 8.180 nan 0.000 0.498 127 D N 0.344 120.874 120.400 0.215 0.000 2.117 127 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 127 D C 1.810 178.156 176.300 0.077 0.000 0.987 127 D CA 1.664 55.742 54.000 0.130 0.000 0.829 127 D CB -0.517 40.337 40.800 0.089 0.000 0.961 127 D HN 0.305 nan 8.370 nan 0.000 0.460 128 E N 0.436 120.658 120.200 0.036 0.000 2.106 128 E HA -0.086 4.263 4.350 -0.001 0.000 0.192 128 E C 2.093 178.705 176.600 0.020 0.000 0.984 128 E CA 0.970 57.376 56.400 0.009 0.000 0.806 128 E CB -0.083 29.600 29.700 -0.028 0.000 0.750 128 E HN 0.217 nan 8.360 nan 0.000 0.458 129 A N 1.636 124.477 122.820 0.034 0.000 1.902 129 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 129 A C 2.426 180.058 177.584 0.080 0.000 1.181 129 A CA 1.652 53.711 52.037 0.037 0.000 0.623 129 A CB -0.702 18.315 19.000 0.028 0.000 0.818 129 A HN 0.291 nan 8.150 nan 0.000 0.443 130 A N -0.614 122.279 122.820 0.122 0.000 1.908 130 A HA -0.024 4.296 4.320 -0.001 0.000 0.218 130 A C 2.239 179.866 177.584 0.071 0.000 1.181 130 A CA 1.865 53.984 52.037 0.137 0.000 0.627 130 A CB -0.899 18.189 19.000 0.147 0.000 0.818 130 A HN 0.388 nan 8.150 nan 0.000 0.445 131 V N 1.045 120.982 119.914 0.038 0.000 2.358 131 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 131 V C 2.513 178.600 176.094 -0.013 0.000 1.047 131 V CA 2.083 64.377 62.300 -0.009 0.000 1.035 131 V CB -0.868 30.950 31.823 -0.009 0.000 0.658 131 V HN 0.762 nan 8.190 nan 0.000 0.452 132 N N 0.244 118.955 118.700 0.019 0.000 2.188 132 N HA -0.112 4.628 4.740 -0.001 0.000 0.184 132 N C 1.879 177.443 175.510 0.090 0.000 1.018 132 N CA 1.267 54.333 53.050 0.028 0.000 0.858 132 N CB -0.047 38.454 38.487 0.023 0.000 0.989 132 N HN 0.432 nan 8.380 nan 0.000 0.426 133 L N 0.861 122.187 121.223 0.171 0.000 2.083 133 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 133 L C 2.531 179.617 176.870 0.360 0.000 1.083 133 L CA 1.236 56.308 54.840 0.388 0.000 0.752 133 L CB -0.399 41.942 42.059 0.470 0.000 0.899 133 L HN 0.164 nan 8.230 nan 0.000 0.433 134 A N -0.431 122.404 122.820 0.024 0.000 2.121 134 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 134 A C 1.292 178.722 177.584 -0.257 0.000 1.154 134 A CA 0.787 52.566 52.037 -0.432 0.000 0.679 134 A CB -0.273 18.169 19.000 -0.929 0.000 0.795 134 A HN 0.279 nan 8.150 nan 0.000 0.458 135 K N 1.821 122.182 120.400 -0.065 0.000 2.307 135 K HA 0.247 4.567 4.320 -0.001 0.000 0.240 135 K C -0.627 175.997 176.600 0.040 0.000 1.214 135 K CA 0.230 56.503 56.287 -0.022 0.000 1.149 135 K CB -0.161 32.319 32.500 -0.034 0.000 1.668 135 K HN 0.496 nan 8.250 nan 0.000 0.314 136 S N -0.971 114.816 115.700 0.144 0.000 2.570 136 S HA 0.280 4.749 4.470 -0.001 0.000 0.270 136 S C 0.551 175.307 174.600 0.260 0.000 1.149 136 S CA -1.177 57.136 58.200 0.188 0.000 0.837 136 S CB 2.051 65.479 63.200 0.381 0.000 1.124 136 S HN 0.508 nan 8.310 nan 0.000 0.465 137 R N -0.042 120.589 120.500 0.219 0.000 2.091 137 R HA -0.132 4.208 4.340 -0.001 0.000 0.238 137 R C 1.871 178.353 176.300 0.305 0.000 1.136 137 R CA 2.121 58.349 56.100 0.213 0.000 0.959 137 R CB -0.511 29.894 30.300 0.175 0.000 0.856 137 R HN 0.793 nan 8.270 nan 0.000 0.437 138 W N 0.653 122.089 121.300 0.227 0.000 2.304 138 W HA -0.323 4.337 4.660 0.000 0.000 0.315 138 W C 1.874 178.526 176.519 0.222 0.000 1.233 138 W CA 2.021 59.515 57.345 0.247 0.000 1.261 138 W CB -0.951 28.735 29.460 0.378 0.000 1.150 138 W HN 0.234 nan 8.180 nan 0.000 0.494 139 Y N 1.359 121.672 120.300 0.021 0.000 2.200 139 Y HA -0.191 4.359 4.550 -0.001 0.000 0.290 139 Y C 2.164 177.974 175.900 -0.151 0.000 1.137 139 Y CA 2.670 60.598 58.100 -0.285 0.000 1.163 139 Y CB -0.909 37.487 38.460 -0.105 0.000 0.988 139 Y HN 0.007 nan 8.280 nan 0.000 0.518 140 N N -0.675 118.088 118.700 0.104 0.000 2.331 140 N HA -0.155 4.584 4.740 -0.001 0.000 0.180 140 N C 1.616 177.088 175.510 -0.063 0.000 1.019 140 N CA 1.098 54.162 53.050 0.023 0.000 0.881 140 N CB -0.017 38.535 38.487 0.109 0.000 0.972 140 N HN 0.326 nan 8.380 nan 0.000 0.435 141 Q N -0.506 119.274 119.800 -0.034 0.000 2.163 141 Q HA 0.069 4.408 4.340 -0.001 0.000 0.198 141 Q C 0.457 176.404 176.000 -0.089 0.000 0.954 141 Q CA 1.040 56.826 55.803 -0.029 0.000 0.851 141 Q CB 0.041 28.806 28.738 0.045 0.000 0.928 141 Q HN 0.406 nan 8.270 nan 0.000 0.459 142 T N -1.825 112.628 114.554 -0.168 0.000 3.401 142 T HA 0.308 4.658 4.350 -0.001 0.000 0.341 142 T C -2.328 172.135 174.700 -0.395 0.000 1.674 142 T CA -1.616 60.363 62.100 -0.201 0.000 1.600 142 T CB 1.338 70.151 68.868 -0.091 0.000 0.974 142 T HN -0.104 nan 8.240 nan 0.000 0.672 143 P HA -0.096 nan 4.420 nan 0.000 0.216 143 P C 1.329 178.338 177.300 -0.484 0.000 1.153 143 P CA 1.120 63.801 63.100 -0.697 0.000 0.848 143 P CB 0.190 31.526 31.700 -0.608 0.000 0.787 144 N N -0.180 118.346 118.700 -0.290 0.000 2.120 144 N HA -0.150 4.589 4.740 -0.001 0.000 0.188 144 N C 1.996 177.399 175.510 -0.179 0.000 1.024 144 N CA 0.990 53.920 53.050 -0.199 0.000 0.852 144 N CB -0.729 37.675 38.487 -0.138 0.000 1.003 144 N HN 0.208 nan 8.380 nan 0.000 0.424 145 R N 0.939 121.344 120.500 -0.158 0.000 2.075 145 R HA 0.025 4.365 4.340 -0.001 0.000 0.232 145 R C 2.021 178.263 176.300 -0.097 0.000 1.126 145 R CA 1.240 57.297 56.100 -0.071 0.000 0.963 145 R CB -0.174 30.138 30.300 0.020 0.000 0.858 145 R HN 0.154 nan 8.270 nan 0.000 0.435 146 A N 1.519 124.121 122.820 -0.363 0.000 1.877 146 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 146 A C 2.012 179.469 177.584 -0.213 0.000 1.186 146 A CA 1.665 53.300 52.037 -0.671 0.000 0.620 146 A CB -0.366 17.803 19.000 -1.385 0.000 0.822 146 A HN 0.357 nan 8.150 nan 0.000 0.443 147 K N -0.658 119.653 120.400 -0.148 0.000 2.103 147 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 147 K C 2.313 178.920 176.600 0.011 0.000 1.048 147 K CA 1.501 57.796 56.287 0.014 0.000 0.930 147 K CB -0.199 32.291 32.500 -0.017 0.000 0.716 147 K HN 0.405 nan 8.250 nan 0.000 0.444 148 R N 0.415 120.880 120.500 -0.059 0.000 2.081 148 R HA -0.092 4.248 4.340 -0.001 0.000 0.235 148 R C 2.334 178.685 176.300 0.085 0.000 1.131 148 R CA 1.202 57.232 56.100 -0.117 0.000 0.960 148 R CB -0.398 29.657 30.300 -0.408 0.000 0.856 148 R HN 0.015 nan 8.270 nan 0.000 0.436 149 V N 1.368 121.399 119.914 0.195 0.000 2.307 149 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 149 V C 2.264 178.499 176.094 0.236 0.000 1.045 149 V CA 1.668 64.121 62.300 0.256 0.000 1.024 149 V CB -0.349 31.739 31.823 0.442 0.000 0.651 149 V HN 0.263 nan 8.190 nan 0.000 0.449 150 I N -0.048 120.734 120.570 0.352 0.000 2.226 150 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 150 I C 2.519 178.788 176.117 0.254 0.000 1.100 150 I CA 1.815 63.358 61.300 0.404 0.000 1.374 150 I CB -0.571 37.627 38.000 0.330 0.000 1.057 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 T N -0.115 114.526 114.554 0.145 0.000 2.833 151 T HA -0.148 4.202 4.350 -0.001 0.000 0.269 151 T C 1.872 176.591 174.700 0.032 0.000 1.054 151 T CA 1.874 64.022 62.100 0.080 0.000 1.135 151 T CB -0.271 68.620 68.868 0.040 0.000 0.869 151 T HN 0.379 nan 8.240 nan 0.000 0.466 152 T N 1.555 116.114 114.554 0.008 0.000 2.821 152 T HA -0.008 4.341 4.350 -0.001 0.000 0.267 152 T C 1.518 176.089 174.700 -0.216 0.000 1.046 152 T CA 0.855 62.869 62.100 -0.142 0.000 1.139 152 T CB -0.401 68.369 68.868 -0.164 0.000 0.871 152 T HN 0.252 nan 8.240 nan 0.000 0.454 153 F N 1.337 121.240 119.950 -0.077 0.000 2.146 153 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 153 F C 2.568 178.241 175.800 -0.210 0.000 1.096 153 F CA 0.622 58.550 58.000 -0.119 0.000 1.275 153 F CB -0.374 38.663 39.000 0.062 0.000 1.008 153 F HN -0.027 nan 8.300 nan 0.000 0.480 154 R N -0.249 120.328 120.500 0.128 0.000 2.075 154 R HA -0.130 4.210 4.340 -0.001 0.000 0.232 154 R C 2.128 178.358 176.300 -0.116 0.000 1.126 154 R CA 1.995 58.143 56.100 0.079 0.000 0.963 154 R CB -0.343 30.032 30.300 0.125 0.000 0.858 154 R HN 0.412 nan 8.270 nan 0.000 0.435 155 T N -4.490 109.973 114.554 -0.152 0.000 3.037 155 T HA 0.174 4.524 4.350 -0.001 0.000 0.252 155 T C 1.246 175.768 174.700 -0.297 0.000 1.073 155 T CA 0.554 62.545 62.100 -0.181 0.000 1.091 155 T CB 0.671 69.479 68.868 -0.100 0.000 0.935 155 T HN 0.365 nan 8.240 nan 0.000 0.488 156 G N 1.825 110.389 108.800 -0.394 0.000 2.179 156 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.257 156 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.257 156 G C 0.215 174.877 174.900 -0.396 0.000 1.010 156 G CA 0.815 45.647 45.100 -0.446 0.000 0.736 156 G HN 1.288 nan 8.290 nan 0.000 0.513 157 T N -4.815 109.529 114.554 -0.350 0.000 2.864 157 T HA 0.596 4.945 4.350 -0.001 0.000 0.289 157 T C 0.327 174.852 174.700 -0.291 0.000 1.082 157 T CA -0.526 61.397 62.100 -0.296 0.000 1.009 157 T CB 1.311 70.116 68.868 -0.106 0.000 1.234 157 T HN 0.312 nan 8.240 nan 0.000 0.526 158 W N 0.284 121.587 121.300 0.005 0.000 3.325 158 W HA 0.251 4.910 4.660 -0.001 0.000 0.370 158 W C 0.896 177.473 176.519 0.097 0.000 1.169 158 W CA -0.605 56.779 57.345 0.064 0.000 1.874 158 W CB 0.144 29.623 29.460 0.032 0.000 1.076 158 W HN 0.729 nan 8.180 nan 0.000 0.684 159 D N 0.989 121.517 120.400 0.213 0.000 2.172 159 D HA -0.237 4.403 4.640 -0.001 0.000 0.196 159 D C 2.221 178.591 176.300 0.117 0.000 0.999 159 D CA 1.822 55.907 54.000 0.140 0.000 0.856 159 D CB -0.575 40.264 40.800 0.066 0.000 0.934 159 D HN 0.202 nan 8.370 nan 0.000 0.453 160 A N -0.569 122.311 122.820 0.100 0.000 2.121 160 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 160 A C 1.379 178.844 177.584 -0.199 0.000 1.154 160 A CA 0.861 52.860 52.037 -0.063 0.000 0.679 160 A CB -0.572 18.348 19.000 -0.133 0.000 0.795 160 A HN 0.292 nan 8.150 nan 0.000 0.458 161 Y N -0.430 119.937 120.300 0.112 0.000 2.449 161 Y HA 0.238 4.787 4.550 -0.001 0.000 0.254 161 Y C 0.965 176.890 175.900 0.041 0.000 1.140 161 Y CA 0.050 58.200 58.100 0.082 0.000 1.272 161 Y CB 0.337 38.865 38.460 0.113 0.000 1.114 161 Y HN 0.144 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.493 120.400 0.155 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.341 56.287 0.089 0.000 0.838 162 K CB 0.000 32.555 32.500 0.091 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543