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 1quh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAGI DATA SEQUENCE NMVFQMGVTG 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 0.000 175.751 176.300 -0.914 0.000 1.140 1 M CA 0.000 54.806 55.300 -0.824 0.000 0.988 1 M CB 0.000 31.814 32.600 -1.309 0.000 1.302 2 N N 2.453 120.692 118.700 -0.769 0.000 3.106 2 N HA 0.456 5.195 4.740 -0.001 0.000 0.253 2 N C -0.138 175.198 175.510 -0.289 0.000 1.506 2 N CA -0.639 52.158 53.050 -0.422 0.000 0.876 2 N CB 0.174 38.597 38.487 -0.106 0.000 1.452 2 N HN 0.578 nan 8.380 nan 0.000 0.542 3 I N -0.251 120.272 120.570 -0.079 0.000 2.194 3 I HA -0.028 4.142 4.170 -0.001 0.000 0.246 3 I C 1.211 177.206 176.117 -0.203 0.000 1.093 3 I CA 1.463 62.675 61.300 -0.147 0.000 1.355 3 I CB -0.626 37.243 38.000 -0.218 0.000 1.046 3 I HN 0.595 nan 8.210 nan 0.000 0.413 4 F N 0.974 120.847 119.950 -0.129 0.000 2.146 4 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 4 F C 2.480 178.318 175.800 0.063 0.000 1.096 4 F CA 1.776 59.755 58.000 -0.034 0.000 1.275 4 F CB -0.675 38.280 39.000 -0.075 0.000 1.008 4 F HN 0.138 nan 8.300 nan 0.000 0.480 5 E N -0.208 120.054 120.200 0.105 0.000 2.150 5 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 5 E C 2.161 178.722 176.600 -0.065 0.000 0.985 5 E CA 1.023 57.423 56.400 0.001 0.000 0.814 5 E CB -0.260 29.365 29.700 -0.125 0.000 0.752 5 E HN 0.444 nan 8.360 nan 0.000 0.466 6 M N 0.749 120.241 119.600 -0.180 0.000 2.067 6 M HA -0.181 4.298 4.480 -0.001 0.000 0.260 6 M C 2.081 178.316 176.300 -0.109 0.000 1.069 6 M CA 1.594 56.711 55.300 -0.305 0.000 1.117 6 M CB 0.011 32.385 32.600 -0.376 0.000 1.334 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.274 120.909 121.223 -0.066 0.000 2.201 7 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 7 L C 2.575 179.421 176.870 -0.040 0.000 1.105 7 L CA 0.919 55.723 54.840 -0.060 0.000 0.775 7 L CB -0.569 41.388 42.059 -0.169 0.000 0.913 7 L HN 0.347 nan 8.230 nan 0.000 0.440 8 R N 0.767 121.271 120.500 0.007 0.000 2.120 8 R HA -0.131 4.209 4.340 -0.001 0.000 0.234 8 R C 1.975 178.255 176.300 -0.034 0.000 1.123 8 R CA 1.515 57.556 56.100 -0.097 0.000 0.975 8 R CB -0.378 29.906 30.300 -0.026 0.000 0.866 8 R HN 0.274 nan 8.270 nan 0.000 0.446 9 I N 0.289 120.879 120.570 0.034 0.000 2.233 9 I HA -0.194 3.976 4.170 -0.001 0.000 0.243 9 I C 1.386 177.563 176.117 0.100 0.000 1.093 9 I CA 1.383 62.734 61.300 0.085 0.000 1.380 9 I CB -0.211 37.901 38.000 0.187 0.000 1.067 9 I HN 0.157 nan 8.210 nan 0.000 0.413 10 D N 0.438 120.925 120.400 0.144 0.000 2.219 10 D HA -0.131 4.508 4.640 -0.001 0.000 0.205 10 D C 1.949 178.309 176.300 0.099 0.000 0.970 10 D CA 1.053 55.140 54.000 0.145 0.000 0.851 10 D CB -0.001 40.918 40.800 0.198 0.000 0.943 10 D HN 0.366 nan 8.370 nan 0.000 0.488 11 E N -0.244 119.993 120.200 0.062 0.000 2.413 11 E HA 0.237 4.587 4.350 -0.001 0.000 0.203 11 E C 1.297 177.911 176.600 0.023 0.000 0.957 11 E CA 0.379 56.827 56.400 0.079 0.000 0.950 11 E CB 1.043 30.804 29.700 0.101 0.000 0.957 11 E HN 0.163 nan 8.360 nan 0.000 0.497 12 G N 1.834 110.617 108.800 -0.028 0.000 2.796 12 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.226 12 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.226 12 G C -0.869 173.980 174.900 -0.085 0.000 1.381 12 G CA -0.090 44.973 45.100 -0.061 0.000 0.867 12 G HN 0.183 nan 8.290 nan 0.000 0.552 13 L N -0.227 120.941 121.223 -0.092 0.000 2.439 13 L HA 0.883 5.222 4.340 -0.001 0.000 0.270 13 L C -0.160 176.664 176.870 -0.078 0.000 0.972 13 L CA -0.681 54.115 54.840 -0.073 0.000 0.836 13 L CB 1.724 43.741 42.059 -0.071 0.000 1.255 13 L HN 0.830 nan 8.230 nan 0.000 0.404 14 R N 5.378 125.854 120.500 -0.040 0.000 2.575 14 R HA 0.508 4.847 4.340 -0.001 0.000 0.293 14 R C -0.125 176.227 176.300 0.087 0.000 0.983 14 R CA -0.737 55.339 56.100 -0.040 0.000 0.887 14 R CB 1.949 32.109 30.300 -0.232 0.000 1.184 14 R HN 0.718 nan 8.270 nan 0.000 0.445 15 L N 1.578 122.839 121.223 0.063 0.000 2.607 15 L HA 0.148 4.487 4.340 -0.001 0.000 0.228 15 L C 0.328 177.258 176.870 0.099 0.000 1.123 15 L CA 0.242 55.128 54.840 0.078 0.000 0.890 15 L CB -0.282 41.803 42.059 0.043 0.000 1.103 15 L HN 0.428 nan 8.230 nan 0.000 0.468 16 K N 0.426 120.906 120.400 0.134 0.000 2.318 16 K HA 0.460 4.779 4.320 -0.001 0.000 0.249 16 K C -0.322 176.415 176.600 0.227 0.000 0.942 16 K CA -0.573 55.795 56.287 0.134 0.000 0.808 16 K CB 1.481 34.037 32.500 0.093 0.000 1.189 16 K HN -0.109 nan 8.250 nan 0.000 0.428 17 I N 4.164 124.828 120.570 0.156 0.000 2.919 17 I HA -0.048 4.122 4.170 -0.001 0.000 0.303 17 I C -0.194 176.084 176.117 0.268 0.000 1.221 17 I CA 0.635 62.025 61.300 0.150 0.000 1.444 17 I CB -0.282 37.747 38.000 0.047 0.000 1.331 17 I HN 0.798 nan 8.210 nan 0.000 0.572 18 Y N 4.291 124.697 120.300 0.176 0.000 2.829 18 Y HA 0.615 5.164 4.550 -0.001 0.000 0.322 18 Y C -1.185 174.817 175.900 0.170 0.000 1.357 18 Y CA -1.547 56.649 58.100 0.159 0.000 1.081 18 Y CB 0.896 39.411 38.460 0.093 0.000 1.339 18 Y HN 0.228 nan 8.280 nan 0.000 0.469 19 K N 2.153 122.653 120.400 0.166 0.000 2.185 19 K HA 0.218 4.537 4.320 -0.001 0.000 0.269 19 K C -1.000 175.652 176.600 0.088 0.000 0.987 19 K CA -0.769 55.498 56.287 -0.034 0.000 0.865 19 K CB 1.323 33.763 32.500 -0.100 0.000 1.090 19 K HN 0.843 nan 8.250 nan 0.000 0.450 20 D N 0.709 121.103 120.400 -0.011 0.000 2.398 20 D HA -0.069 4.571 4.640 -0.001 0.000 0.264 20 D C 1.154 177.472 176.300 0.029 0.000 1.263 20 D CA -0.168 53.900 54.000 0.114 0.000 1.037 20 D CB 0.027 40.886 40.800 0.098 0.000 1.101 20 D HN 0.550 nan 8.370 nan 0.000 0.551 21 T N -3.127 111.456 114.554 0.047 0.000 2.977 21 T HA -0.122 4.227 4.350 -0.001 0.000 0.271 21 T C 0.998 175.655 174.700 -0.072 0.000 1.105 21 T CA 0.880 62.984 62.100 0.005 0.000 1.116 21 T CB -0.227 68.664 68.868 0.039 0.000 0.878 21 T HN 0.418 nan 8.240 nan 0.000 0.509 22 E N 0.777 120.890 120.200 -0.146 0.000 2.474 22 E HA 0.262 4.612 4.350 -0.001 0.000 0.195 22 E C 1.584 177.824 176.600 -0.601 0.000 1.039 22 E CA 0.511 56.704 56.400 -0.344 0.000 0.881 22 E CB 0.253 29.692 29.700 -0.435 0.000 0.970 22 E HN 0.721 nan 8.360 nan 0.000 0.486 23 G N 1.282 109.827 108.800 -0.426 0.000 2.141 23 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.242 23 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.242 23 G C -0.284 174.314 174.900 -0.503 0.000 0.982 23 G CA -0.068 44.783 45.100 -0.415 0.000 0.662 23 G HN 0.148 nan 8.290 nan 0.000 0.527 24 Y N -0.203 119.979 120.300 -0.197 0.000 2.310 24 Y HA 0.627 5.176 4.550 -0.001 0.000 0.326 24 Y C 0.758 176.494 175.900 -0.273 0.000 1.151 24 Y CA -1.835 56.119 58.100 -0.244 0.000 1.195 24 Y CB 0.445 38.827 38.460 -0.129 0.000 1.210 24 Y HN 0.158 nan 8.280 nan 0.000 0.483 25 Y N 1.502 121.846 120.300 0.073 0.000 2.544 25 Y HA 0.246 4.795 4.550 -0.001 0.000 0.330 25 Y C 0.700 176.510 175.900 -0.150 0.000 1.136 25 Y CA 0.149 58.209 58.100 -0.067 0.000 1.417 25 Y CB 0.127 38.569 38.460 -0.030 0.000 1.229 25 Y HN 0.547 nan 8.280 nan 0.000 0.532 26 T N 4.371 118.805 114.554 -0.201 0.000 2.865 26 T HA 0.746 5.096 4.350 -0.001 0.000 0.294 26 T C -1.191 173.264 174.700 -0.409 0.000 1.119 26 T CA -0.722 61.164 62.100 -0.355 0.000 1.007 26 T CB 2.116 70.598 68.868 -0.645 0.000 1.225 26 T HN 0.518 nan 8.240 nan 0.000 0.515 27 I N -0.836 119.692 120.570 -0.070 0.000 3.149 27 I HA 0.562 4.732 4.170 -0.001 0.000 0.310 27 I C 0.555 176.860 176.117 0.313 0.000 1.343 27 I CA 0.335 61.742 61.300 0.179 0.000 0.955 27 I CB 1.579 39.665 38.000 0.144 0.000 1.309 27 I HN 0.905 nan 8.210 nan 0.000 0.478 28 G N 4.001 112.981 108.800 0.299 0.000 2.556 28 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.283 28 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.283 28 G C 0.008 175.011 174.900 0.172 0.000 1.177 28 G CA 0.340 45.554 45.100 0.191 0.000 0.978 28 G HN 0.762 nan 8.290 nan 0.000 0.554 29 I N 2.833 123.463 120.570 0.100 0.000 2.234 29 I HA 0.441 4.610 4.170 -0.001 0.000 0.287 29 I C 1.482 177.739 176.117 0.233 0.000 1.131 29 I CA 0.733 62.019 61.300 -0.024 0.000 1.335 29 I CB -0.186 37.474 38.000 -0.566 0.000 1.511 29 I HN 1.753 nan 8.210 nan 0.000 0.588 30 G N 2.786 111.781 108.800 0.326 0.000 2.198 30 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.260 30 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.260 30 G C 0.130 175.188 174.900 0.262 0.000 1.025 30 G CA -0.015 45.306 45.100 0.369 0.000 0.769 30 G HN 0.763 nan 8.290 nan 0.000 0.507 31 H N -0.272 118.894 119.070 0.159 0.000 2.911 31 H HA 0.516 5.072 4.556 -0.001 0.000 0.273 31 H C 0.737 176.064 175.328 -0.002 0.000 1.157 31 H CA -0.843 55.245 56.048 0.066 0.000 1.402 31 H CB 0.342 30.163 29.762 0.098 0.000 1.463 31 H HN 0.361 nan 8.280 nan 0.000 0.475 32 L N 5.567 126.525 121.223 -0.441 0.000 2.513 32 L HA 0.022 4.361 4.340 -0.001 0.000 0.272 32 L C -0.146 176.551 176.870 -0.288 0.000 1.187 32 L CA 0.597 55.258 54.840 -0.299 0.000 0.895 32 L CB 0.205 42.102 42.059 -0.269 0.000 1.147 32 L HN 0.864 nan 8.230 nan 0.000 0.483 33 L N 3.171 124.343 121.223 -0.085 0.000 2.286 33 L HA 0.261 4.600 4.340 -0.001 0.000 0.203 33 L C 0.775 177.629 176.870 -0.026 0.000 1.068 33 L CA 0.718 55.552 54.840 -0.010 0.000 0.811 33 L CB 0.022 42.121 42.059 0.067 0.000 0.989 33 L HN 0.808 nan 8.230 nan 0.000 0.467 34 T N -1.889 112.658 114.554 -0.013 0.000 2.893 34 T HA 0.188 4.537 4.350 -0.001 0.000 0.337 34 T C -0.375 174.276 174.700 -0.081 0.000 1.587 34 T CA -0.635 61.444 62.100 -0.036 0.000 1.066 34 T CB 1.476 70.366 68.868 0.037 0.000 1.414 34 T HN -0.030 nan 8.240 nan 0.000 0.488 35 K N 1.154 121.426 120.400 -0.214 0.000 2.426 35 K HA 0.183 4.503 4.320 -0.001 0.000 0.193 35 K C 1.032 177.609 176.600 -0.037 0.000 1.028 35 K CA 0.079 56.134 56.287 -0.388 0.000 1.047 35 K CB 0.260 32.385 32.500 -0.625 0.000 0.821 35 K HN 0.582 nan 8.250 nan 0.000 0.513 36 S N 1.424 117.142 115.700 0.029 0.000 2.592 36 S HA 0.150 4.619 4.470 -0.001 0.000 0.271 36 S C -1.742 172.971 174.600 0.187 0.000 1.326 36 S CA -1.240 57.015 58.200 0.091 0.000 1.024 36 S CB 0.806 64.046 63.200 0.066 0.000 0.921 36 S HN -0.079 nan 8.310 nan 0.000 0.527 37 P HA 0.113 nan 4.420 nan 0.000 0.245 37 P C 0.121 177.602 177.300 0.302 0.000 1.212 37 P CA 0.155 63.367 63.100 0.186 0.000 0.774 37 P CB -0.115 31.646 31.700 0.102 0.000 0.999 38 S N 0.460 116.309 115.700 0.248 0.000 2.438 38 S HA 0.209 4.678 4.470 -0.001 0.000 0.293 38 S C 1.119 175.737 174.600 0.030 0.000 1.141 38 S CA -0.764 57.527 58.200 0.152 0.000 1.080 38 S CB 0.061 63.298 63.200 0.062 0.000 0.978 38 S HN -0.069 nan 8.310 nan 0.000 0.479 39 L N 4.966 126.128 121.223 -0.102 0.000 2.079 39 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 39 L C 1.779 178.472 176.870 -0.294 0.000 1.081 39 L CA 1.525 56.089 54.840 -0.460 0.000 0.752 39 L CB -0.495 41.401 42.059 -0.271 0.000 0.896 39 L HN 0.740 nan 8.230 nan 0.000 0.433 40 N N -0.039 118.579 118.700 -0.136 0.000 2.216 40 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 40 N C 1.810 177.273 175.510 -0.078 0.000 1.017 40 N CA 1.238 54.233 53.050 -0.092 0.000 0.861 40 N CB -0.023 38.435 38.487 -0.049 0.000 0.986 40 N HN 0.345 nan 8.380 nan 0.000 0.428 41 A N 1.371 124.156 122.820 -0.057 0.000 1.933 41 A HA -0.002 4.317 4.320 -0.001 0.000 0.218 41 A C 2.398 179.953 177.584 -0.048 0.000 1.175 41 A CA 1.772 53.791 52.037 -0.031 0.000 0.628 41 A CB -0.591 18.412 19.000 0.005 0.000 0.814 41 A HN 0.319 nan 8.150 nan 0.000 0.444 42 A N -0.277 122.477 122.820 -0.110 0.000 1.898 42 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 42 A C 2.093 179.619 177.584 -0.097 0.000 1.181 42 A CA 1.800 53.767 52.037 -0.117 0.000 0.620 42 A CB -0.396 18.422 19.000 -0.304 0.000 0.819 42 A HN 0.518 nan 8.150 nan 0.000 0.442 43 K N -0.299 120.024 120.400 -0.129 0.000 2.147 43 K HA -0.109 4.210 4.320 -0.001 0.000 0.205 43 K C 2.424 178.998 176.600 -0.044 0.000 1.049 43 K CA 1.338 57.576 56.287 -0.081 0.000 0.936 43 K CB -0.161 32.289 32.500 -0.084 0.000 0.722 43 K HN 0.482 nan 8.250 nan 0.000 0.446 44 S N 0.879 116.555 115.700 -0.040 0.000 2.368 44 S HA -0.145 4.324 4.470 -0.001 0.000 0.224 44 S C 1.766 176.360 174.600 -0.009 0.000 1.029 44 S CA 1.100 59.288 58.200 -0.021 0.000 0.988 44 S CB -0.090 63.098 63.200 -0.019 0.000 0.838 44 S HN 0.190 nan 8.310 nan 0.000 0.462 45 E N 0.891 121.088 120.200 -0.006 0.000 2.110 45 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 45 E C 2.062 178.678 176.600 0.027 0.000 0.988 45 E CA 0.858 57.267 56.400 0.015 0.000 0.804 45 E CB -0.598 29.115 29.700 0.022 0.000 0.745 45 E HN 0.479 nan 8.360 nan 0.000 0.458 46 L N 1.905 123.138 121.223 0.017 0.000 2.017 46 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 46 L C 1.558 178.430 176.870 0.004 0.000 1.073 46 L CA 1.930 56.781 54.840 0.019 0.000 0.745 46 L CB -0.564 41.501 42.059 0.008 0.000 0.894 46 L HN -0.097 nan 8.230 nan 0.000 0.432 47 D N -0.328 120.071 120.400 -0.002 0.000 2.117 47 D HA -0.233 4.406 4.640 -0.001 0.000 0.197 47 D C 2.153 178.452 176.300 -0.002 0.000 0.987 47 D CA 1.457 55.455 54.000 -0.004 0.000 0.829 47 D CB -0.106 40.690 40.800 -0.007 0.000 0.961 47 D HN 0.387 nan 8.370 nan 0.000 0.460 48 K N 0.426 120.827 120.400 0.001 0.000 2.147 48 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 48 K C 1.840 178.443 176.600 0.005 0.000 1.049 48 K CA 1.257 57.546 56.287 0.004 0.000 0.936 48 K CB 0.026 32.531 32.500 0.007 0.000 0.722 48 K HN 0.047 nan 8.250 nan 0.000 0.446 49 A N 0.762 123.585 122.820 0.005 0.000 1.970 49 A HA -0.007 4.313 4.320 -0.001 0.000 0.216 49 A C 1.863 179.430 177.584 -0.029 0.000 1.170 49 A CA 0.717 52.748 52.037 -0.009 0.000 0.645 49 A CB -0.161 18.827 19.000 -0.020 0.000 0.816 49 A HN 0.255 nan 8.150 nan 0.000 0.447 50 I N -1.172 119.384 120.570 -0.024 0.000 2.584 50 I HA 0.082 4.252 4.170 -0.001 0.000 0.255 50 I C 1.853 177.963 176.117 -0.011 0.000 1.145 50 I CA 1.443 62.731 61.300 -0.021 0.000 1.462 50 I CB -1.580 36.411 38.000 -0.015 0.000 1.102 50 I HN 0.513 nan 8.210 nan 0.000 0.433 51 G N 2.462 111.258 108.800 -0.007 0.000 2.131 51 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.223 51 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.223 51 G C 0.387 175.285 174.900 -0.004 0.000 0.990 51 G CA 0.367 45.465 45.100 -0.004 0.000 0.671 51 G HN 0.611 nan 8.290 nan 0.000 0.521 52 R N -1.553 118.945 120.500 -0.004 0.000 2.733 52 R HA 0.452 4.792 4.340 -0.001 0.000 0.272 52 R C -1.085 175.212 176.300 -0.004 0.000 1.029 52 R CA -0.712 55.386 56.100 -0.003 0.000 0.888 52 R CB 0.143 30.441 30.300 -0.003 0.000 1.251 52 R HN 0.060 nan 8.270 nan 0.000 0.464 53 N N 0.586 119.284 118.700 -0.004 0.000 2.402 53 N HA 0.008 4.747 4.740 -0.001 0.000 0.259 53 N C 0.789 176.297 175.510 -0.004 0.000 1.167 53 N CA 0.299 53.346 53.050 -0.005 0.000 0.949 53 N CB 1.020 39.504 38.487 -0.005 0.000 1.212 53 N HN 0.655 nan 8.380 nan 0.000 0.493 54 T N 0.446 114.997 114.554 -0.005 0.000 3.051 54 T HA 0.047 4.396 4.350 -0.001 0.000 0.255 54 T C 0.952 175.651 174.700 -0.002 0.000 1.085 54 T CA 0.004 62.103 62.100 -0.002 0.000 1.109 54 T CB -0.026 68.842 68.868 0.000 0.000 0.921 54 T HN 0.537 nan 8.240 nan 0.000 0.488 55 N N 0.949 119.645 118.700 -0.007 0.000 2.741 55 N HA -0.171 4.568 4.740 -0.001 0.000 0.250 55 N C 0.984 176.490 175.510 -0.007 0.000 1.115 55 N CA 1.503 54.548 53.050 -0.009 0.000 0.724 55 N CB -1.583 36.901 38.487 -0.004 0.000 1.090 55 N HN 1.156 nan 8.380 nan 0.000 0.558 56 G N -3.215 105.581 108.800 -0.008 0.000 2.176 56 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.253 56 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.253 56 G C -0.080 174.833 174.900 0.022 0.000 0.979 56 G CA 0.423 45.522 45.100 -0.002 0.000 0.641 56 G HN 0.801 nan 8.290 nan 0.000 0.530 57 V N 1.940 121.867 119.914 0.021 0.000 2.735 57 V HA 0.829 4.948 4.120 -0.001 0.000 0.310 57 V C 0.506 176.615 176.094 0.026 0.000 1.061 57 V CA -0.366 61.952 62.300 0.030 0.000 0.913 57 V CB 1.915 33.752 31.823 0.025 0.000 1.005 57 V HN 0.731 nan 8.190 nan 0.000 0.428 58 I N 0.442 121.032 120.570 0.032 0.000 3.239 58 I HA 0.874 5.044 4.170 -0.001 0.000 0.314 58 I C 0.086 176.218 176.117 0.024 0.000 1.126 58 I CA -0.698 60.617 61.300 0.024 0.000 0.973 58 I CB 2.462 40.478 38.000 0.026 0.000 1.252 58 I HN 0.651 nan 8.210 nan 0.000 0.463 59 T N -1.480 113.085 114.554 0.019 0.000 2.912 59 T HA 0.323 4.673 4.350 -0.001 0.000 0.280 59 T C 0.741 175.453 174.700 0.021 0.000 0.989 59 T CA -0.468 61.642 62.100 0.017 0.000 0.995 59 T CB 1.891 70.766 68.868 0.012 0.000 1.077 59 T HN 0.909 nan 8.240 nan 0.000 0.531 60 K N 0.166 120.576 120.400 0.017 0.000 2.063 60 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 60 K C 1.472 178.088 176.600 0.027 0.000 1.048 60 K CA 1.882 58.181 56.287 0.019 0.000 0.928 60 K CB -0.359 32.148 32.500 0.011 0.000 0.713 60 K HN 0.613 nan 8.250 nan 0.000 0.442 61 D N 0.843 121.255 120.400 0.020 0.000 2.104 61 D HA -0.169 4.471 4.640 -0.001 0.000 0.194 61 D C 1.759 178.078 176.300 0.030 0.000 0.994 61 D CA 1.350 55.363 54.000 0.022 0.000 0.830 61 D CB -0.149 40.658 40.800 0.012 0.000 0.959 61 D HN 0.383 nan 8.370 nan 0.000 0.452 62 E N 0.469 120.683 120.200 0.023 0.000 2.085 62 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 62 E C 2.112 178.731 176.600 0.032 0.000 0.994 62 E CA 1.062 57.474 56.400 0.019 0.000 0.801 62 E CB -0.079 29.627 29.700 0.010 0.000 0.743 62 E HN 0.208 nan 8.360 nan 0.000 0.453 63 A N 1.337 124.183 122.820 0.044 0.000 1.883 63 A HA -0.282 4.038 4.320 -0.001 0.000 0.217 63 A C 1.946 179.608 177.584 0.131 0.000 1.186 63 A CA 1.732 53.811 52.037 0.069 0.000 0.624 63 A CB -0.514 18.519 19.000 0.056 0.000 0.822 63 A HN 0.190 nan 8.150 nan 0.000 0.444 64 E N -0.838 119.439 120.200 0.128 0.000 2.153 64 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 64 E C 2.065 178.783 176.600 0.198 0.000 0.988 64 E CA 1.445 57.964 56.400 0.198 0.000 0.811 64 E CB -0.067 29.703 29.700 0.118 0.000 0.746 64 E HN 0.689 nan 8.360 nan 0.000 0.466 65 K N 0.839 121.308 120.400 0.115 0.000 2.062 65 K HA -0.081 4.239 4.320 -0.001 0.000 0.205 65 K C 2.025 178.689 176.600 0.106 0.000 1.051 65 K CA 0.637 56.975 56.287 0.086 0.000 0.941 65 K CB 0.003 32.526 32.500 0.039 0.000 0.719 65 K HN 0.030 nan 8.250 nan 0.000 0.440 66 L N 0.371 121.642 121.223 0.080 0.000 2.042 66 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 66 L C 2.388 179.415 176.870 0.261 0.000 1.076 66 L CA 1.102 55.967 54.840 0.041 0.000 0.749 66 L CB -0.551 41.420 42.059 -0.147 0.000 0.893 66 L HN 0.232 nan 8.230 nan 0.000 0.432 67 F N 1.300 121.350 119.950 0.166 0.000 2.069 67 F HA -0.262 4.264 4.527 -0.001 0.000 0.298 67 F C 2.503 178.496 175.800 0.322 0.000 1.113 67 F CA 1.567 59.737 58.000 0.284 0.000 1.214 67 F CB -0.715 38.439 39.000 0.257 0.000 0.978 67 F HN 0.131 nan 8.300 nan 0.000 0.474 68 N N 0.302 119.162 118.700 0.266 0.000 2.061 68 N HA -0.240 4.499 4.740 -0.001 0.000 0.193 68 N C 1.861 177.452 175.510 0.134 0.000 1.030 68 N CA 1.894 55.055 53.050 0.184 0.000 0.856 68 N CB -0.401 38.157 38.487 0.118 0.000 1.023 68 N HN 0.544 nan 8.380 nan 0.000 0.424 69 Q N 0.296 120.178 119.800 0.137 0.000 2.124 69 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 69 Q C 1.209 177.281 176.000 0.121 0.000 0.977 69 Q CA 1.071 56.938 55.803 0.107 0.000 0.850 69 Q CB 0.011 28.804 28.738 0.091 0.000 0.901 69 Q HN 0.315 nan 8.270 nan 0.000 0.429 70 D N -0.166 120.355 120.400 0.202 0.000 2.144 70 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 70 D C 1.951 178.382 176.300 0.218 0.000 0.978 70 D CA 0.794 54.935 54.000 0.236 0.000 0.833 70 D CB -0.061 40.995 40.800 0.426 0.000 0.961 70 D HN 0.036 nan 8.370 nan 0.000 0.470 71 V N 0.924 120.896 119.914 0.097 0.000 2.343 71 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 71 V C 1.998 178.059 176.094 -0.056 0.000 1.051 71 V CA 1.679 63.918 62.300 -0.102 0.000 1.036 71 V CB -0.446 30.989 31.823 -0.647 0.000 0.654 71 V HN 0.049 nan 8.190 nan 0.000 0.451 72 D N 0.167 120.558 120.400 -0.016 0.000 2.116 72 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 72 D C 2.159 178.457 176.300 -0.003 0.000 0.998 72 D CA 1.663 55.664 54.000 0.003 0.000 0.836 72 D CB -0.220 40.601 40.800 0.034 0.000 0.951 72 D HN 0.401 nan 8.370 nan 0.000 0.449 73 A N 0.265 123.093 122.820 0.015 0.000 1.933 73 A HA -0.005 4.315 4.320 -0.001 0.000 0.218 73 A C 2.271 179.841 177.584 -0.022 0.000 1.175 73 A CA 2.093 54.129 52.037 -0.002 0.000 0.628 73 A CB -0.864 18.140 19.000 0.006 0.000 0.814 73 A HN 0.273 nan 8.150 nan 0.000 0.444 74 A N -0.460 122.359 122.820 -0.001 0.000 1.902 74 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 74 A C 2.215 179.757 177.584 -0.070 0.000 1.181 74 A CA 1.784 53.814 52.037 -0.011 0.000 0.623 74 A CB -0.952 18.095 19.000 0.078 0.000 0.818 74 A HN 0.407 nan 8.150 nan 0.000 0.443 75 V N -0.110 119.757 119.914 -0.079 0.000 2.343 75 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 75 V C 2.611 178.604 176.094 -0.169 0.000 1.051 75 V CA 2.305 64.515 62.300 -0.150 0.000 1.036 75 V CB -0.844 30.917 31.823 -0.103 0.000 0.654 75 V HN 0.516 nan 8.190 nan 0.000 0.451 76 R N 0.103 120.545 120.500 -0.098 0.000 2.096 76 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 76 R C 2.461 178.706 176.300 -0.093 0.000 1.127 76 R CA 1.346 57.395 56.100 -0.084 0.000 0.968 76 R CB -0.741 29.531 30.300 -0.046 0.000 0.861 76 R HN 0.605 nan 8.270 nan 0.000 0.440 77 G N 0.791 109.538 108.800 -0.088 0.000 2.422 77 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 77 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 77 G C 1.404 176.239 174.900 -0.108 0.000 1.146 77 G CA 0.466 45.517 45.100 -0.083 0.000 0.769 77 G HN 0.169 nan 8.290 nan 0.000 0.547 78 I N 0.370 120.842 120.570 -0.162 0.000 2.142 78 I HA -0.129 4.041 4.170 -0.001 0.000 0.240 78 I C 2.629 178.621 176.117 -0.208 0.000 1.078 78 I CA 0.825 61.993 61.300 -0.221 0.000 1.343 78 I CB -0.164 37.584 38.000 -0.421 0.000 1.046 78 I HN 0.121 nan 8.210 nan 0.000 0.405 79 L N 0.062 121.150 121.223 -0.226 0.000 2.191 79 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 79 L C 2.355 179.178 176.870 -0.078 0.000 1.103 79 L CA 1.123 55.874 54.840 -0.148 0.000 0.769 79 L CB -0.557 41.432 42.059 -0.117 0.000 0.908 79 L HN 0.199 nan 8.230 nan 0.000 0.438 80 R N -0.437 120.019 120.500 -0.073 0.000 2.297 80 R HA 0.044 4.384 4.340 -0.001 0.000 0.197 80 R C 0.682 176.960 176.300 -0.038 0.000 0.943 80 R CA -0.094 55.979 56.100 -0.045 0.000 1.038 80 R CB -0.171 30.105 30.300 -0.040 0.000 0.957 80 R HN 0.275 nan 8.270 nan 0.000 0.484 81 N N 0.653 119.325 118.700 -0.047 0.000 2.455 81 N HA 0.103 4.843 4.740 -0.001 0.000 0.280 81 N C 0.371 175.870 175.510 -0.018 0.000 1.055 81 N CA 0.072 53.103 53.050 -0.032 0.000 0.961 81 N CB 1.747 40.211 38.487 -0.039 0.000 1.121 81 N HN 0.004 nan 8.380 nan 0.000 0.476 82 A N 4.126 126.940 122.820 -0.009 0.000 2.015 82 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 82 A C 1.825 179.414 177.584 0.008 0.000 1.163 82 A CA 1.113 53.151 52.037 0.001 0.000 0.646 82 A CB -0.011 18.990 19.000 0.001 0.000 0.806 82 A HN 0.592 nan 8.150 nan 0.000 0.448 83 K N -0.271 120.132 120.400 0.006 0.000 2.137 83 K HA 0.223 4.542 4.320 -0.001 0.000 0.202 83 K C 1.757 178.370 176.600 0.021 0.000 1.052 83 K CA 0.695 56.990 56.287 0.013 0.000 0.961 83 K CB -0.498 32.010 32.500 0.013 0.000 0.741 83 K HN 0.518 nan 8.250 nan 0.000 0.452 84 L N 0.458 121.688 121.223 0.011 0.000 2.068 84 L HA -0.018 4.321 4.340 -0.001 0.000 0.204 84 L C 2.478 179.387 176.870 0.064 0.000 1.076 84 L CA 0.862 55.717 54.840 0.025 0.000 0.753 84 L CB -0.381 41.668 42.059 -0.016 0.000 0.910 84 L HN 0.152 nan 8.230 nan 0.000 0.439 85 K N 0.501 120.921 120.400 0.034 0.000 2.052 85 K HA -0.217 4.103 4.320 -0.001 0.000 0.215 85 K C -0.514 176.164 176.600 0.131 0.000 1.053 85 K CA 2.170 58.497 56.287 0.067 0.000 0.934 85 K CB -0.907 31.609 32.500 0.026 0.000 0.717 85 K HN 0.195 nan 8.250 nan 0.000 0.450 86 P HA -0.124 nan 4.420 nan 0.000 0.216 86 P C 1.515 178.873 177.300 0.096 0.000 1.150 86 P CA 1.085 64.233 63.100 0.079 0.000 0.837 86 P CB -0.031 31.698 31.700 0.048 0.000 0.786 87 V N -1.103 118.876 119.914 0.109 0.000 2.307 87 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 87 V C 2.538 178.727 176.094 0.158 0.000 1.045 87 V CA 1.641 64.010 62.300 0.116 0.000 1.024 87 V CB -1.539 30.345 31.823 0.103 0.000 0.651 87 V HN -0.030 nan 8.190 nan 0.000 0.449 88 Y N 1.609 121.940 120.300 0.052 0.000 2.128 88 Y HA -0.281 4.267 4.550 -0.002 0.000 0.284 88 Y C 2.337 178.269 175.900 0.053 0.000 1.154 88 Y CA 2.178 60.312 58.100 0.057 0.000 1.149 88 Y CB -0.340 38.141 38.460 0.035 0.000 0.976 88 Y HN 0.304 nan 8.280 nan 0.000 0.505 89 D N -0.896 119.606 120.400 0.171 0.000 2.263 89 D HA -0.142 4.498 4.640 -0.001 0.000 0.208 89 D C 2.349 178.653 176.300 0.006 0.000 0.971 89 D CA 1.421 55.461 54.000 0.067 0.000 0.867 89 D CB -0.368 40.497 40.800 0.108 0.000 0.929 89 D HN 0.499 nan 8.370 nan 0.000 0.492 90 S N -0.685 115.033 115.700 0.031 0.000 2.489 90 S HA 0.015 4.485 4.470 -0.001 0.000 0.228 90 S C 1.028 175.653 174.600 0.041 0.000 0.995 90 S CA -0.070 58.152 58.200 0.036 0.000 0.934 90 S CB -0.140 63.093 63.200 0.055 0.000 0.771 90 S HN 0.086 nan 8.310 nan 0.000 0.522 91 L N 2.769 123.989 121.223 -0.004 0.000 2.439 91 L HA 0.380 4.720 4.340 -0.001 0.000 0.259 91 L C 0.554 177.379 176.870 -0.074 0.000 1.129 91 L CA -0.964 53.880 54.840 0.006 0.000 0.803 91 L CB 0.353 42.397 42.059 -0.026 0.000 1.161 91 L HN 0.336 nan 8.230 nan 0.000 0.462 92 D N 0.622 120.982 120.400 -0.067 0.000 2.377 92 D HA 0.119 4.758 4.640 -0.001 0.000 0.245 92 D C 0.717 176.920 176.300 -0.161 0.000 1.196 92 D CA -0.146 53.792 54.000 -0.104 0.000 0.962 92 D CB 1.457 42.191 40.800 -0.110 0.000 1.127 92 D HN 0.566 nan 8.370 nan 0.000 0.471 93 A N 0.923 123.666 122.820 -0.129 0.000 1.908 93 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 93 A C 2.346 179.833 177.584 -0.161 0.000 1.181 93 A CA 1.571 53.540 52.037 -0.114 0.000 0.627 93 A CB -0.904 18.077 19.000 -0.033 0.000 0.818 93 A HN 0.444 nan 8.150 nan 0.000 0.445 94 V N -0.147 119.613 119.914 -0.258 0.000 2.427 94 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 94 V C 2.586 178.352 176.094 -0.545 0.000 1.051 94 V CA 2.175 64.162 62.300 -0.522 0.000 1.048 94 V CB -0.796 30.579 31.823 -0.747 0.000 0.666 94 V HN 0.522 nan 8.190 nan 0.000 0.456 95 R N -0.434 119.817 120.500 -0.415 0.000 2.148 95 R HA -0.021 4.319 4.340 -0.001 0.000 0.223 95 R C 2.508 178.644 176.300 -0.275 0.000 1.088 95 R CA 0.768 56.636 56.100 -0.387 0.000 0.985 95 R CB -0.266 29.894 30.300 -0.233 0.000 0.880 95 R HN 0.461 nan 8.270 nan 0.000 0.451 96 R N 0.404 120.767 120.500 -0.229 0.000 2.105 96 R HA -0.110 4.229 4.340 -0.001 0.000 0.239 96 R C 2.253 178.525 176.300 -0.047 0.000 1.135 96 R CA 1.472 57.462 56.100 -0.183 0.000 0.967 96 R CB -0.294 29.805 30.300 -0.334 0.000 0.861 96 R HN 0.193 nan 8.270 nan 0.000 0.442 97 A N 1.004 123.753 122.820 -0.119 0.000 1.930 97 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 97 A C 2.341 179.837 177.584 -0.146 0.000 1.175 97 A CA 1.546 53.546 52.037 -0.062 0.000 0.627 97 A CB -0.522 18.518 19.000 0.068 0.000 0.815 97 A HN 0.397 nan 8.150 nan 0.000 0.443 98 A N -0.406 122.198 122.820 -0.361 0.000 1.902 98 A HA 0.095 4.415 4.320 -0.001 0.000 0.217 98 A C 2.378 179.792 177.584 -0.283 0.000 1.181 98 A CA 1.916 53.623 52.037 -0.550 0.000 0.623 98 A CB -1.322 16.771 19.000 -1.512 0.000 0.818 98 A HN 0.732 nan 8.150 nan 0.000 0.443 99 G N -0.256 108.500 108.800 -0.074 0.000 2.422 99 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.218 99 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.218 99 G C 1.477 176.449 174.900 0.119 0.000 1.140 99 G CA 1.023 46.255 45.100 0.220 0.000 0.775 99 G HN 0.494 nan 8.290 nan 0.000 0.545 100 I N 0.675 121.297 120.570 0.087 0.000 2.252 100 I HA -0.164 4.006 4.170 -0.001 0.000 0.245 100 I C 2.679 178.831 176.117 0.059 0.000 1.102 100 I CA 0.743 62.078 61.300 0.058 0.000 1.385 100 I CB -0.258 37.761 38.000 0.031 0.000 1.064 100 I HN 0.119 nan 8.210 nan 0.000 0.414 101 N N 1.586 120.301 118.700 0.026 0.000 2.036 101 N HA -0.230 4.510 4.740 -0.001 0.000 0.195 101 N C 1.955 177.547 175.510 0.137 0.000 1.037 101 N CA 1.977 55.066 53.050 0.064 0.000 0.855 101 N CB -0.159 38.364 38.487 0.061 0.000 1.033 101 N HN 0.270 nan 8.380 nan 0.000 0.423 102 M N -0.088 119.556 119.600 0.072 0.000 2.108 102 M HA -0.145 4.334 4.480 -0.001 0.000 0.261 102 M C 2.248 178.510 176.300 -0.065 0.000 1.066 102 M CA 1.180 56.444 55.300 -0.059 0.000 1.107 102 M CB -0.251 32.184 32.600 -0.275 0.000 1.356 102 M HN -0.041 nan 8.290 nan 0.000 0.406 103 V N -0.186 119.717 119.914 -0.020 0.000 2.407 103 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 103 V C 2.105 178.232 176.094 0.056 0.000 1.055 103 V CA 1.756 64.041 62.300 -0.025 0.000 1.049 103 V CB -0.781 31.024 31.823 -0.029 0.000 0.662 103 V HN 0.374 nan 8.190 nan 0.000 0.455 104 F N 0.705 120.636 119.950 -0.032 0.000 2.161 104 F HA -0.252 4.274 4.527 -0.001 0.000 0.300 104 F C 2.564 178.380 175.800 0.026 0.000 1.089 104 F CA 2.379 60.383 58.000 0.007 0.000 1.282 104 F CB -0.117 38.908 39.000 0.042 0.000 1.010 104 F HN 0.149 nan 8.300 nan 0.000 0.485 105 Q N 0.046 120.029 119.800 0.305 0.000 2.096 105 Q HA -0.131 4.209 4.340 -0.001 0.000 0.197 105 Q C 1.614 177.658 176.000 0.073 0.000 0.964 105 Q CA 1.810 57.752 55.803 0.231 0.000 0.838 105 Q CB -0.001 28.910 28.738 0.290 0.000 0.906 105 Q HN 0.589 nan 8.270 nan 0.000 0.444 106 M N -2.206 117.393 119.600 -0.003 0.000 2.347 106 M HA 0.440 4.919 4.480 -0.001 0.000 0.324 106 M C 0.373 176.635 176.300 -0.063 0.000 1.028 106 M CA 0.256 55.536 55.300 -0.034 0.000 0.988 106 M CB 1.489 34.051 32.600 -0.064 0.000 1.528 106 M HN 0.107 nan 8.290 nan 0.000 0.550 107 G N 1.195 109.947 108.800 -0.079 0.000 2.733 107 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.686 107 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.686 107 G C -0.045 174.806 174.900 -0.082 0.000 1.373 107 G CA -0.428 44.623 45.100 -0.082 0.000 0.838 107 G HN 0.033 nan 8.290 nan 0.000 0.588 108 V N 1.227 121.098 119.914 -0.071 0.000 2.307 108 V HA -0.164 3.956 4.120 -0.001 0.000 0.245 108 V C 3.170 179.234 176.094 -0.050 0.000 1.045 108 V CA 3.324 65.585 62.300 -0.067 0.000 1.024 108 V CB -1.036 30.752 31.823 -0.058 0.000 0.651 108 V HN 1.077 nan 8.190 nan 0.000 0.449 109 T N 0.141 114.674 114.554 -0.035 0.000 2.592 109 T HA -0.275 4.075 4.350 -0.001 0.000 0.267 109 T C 1.752 176.457 174.700 0.008 0.000 1.060 109 T CA 1.924 64.017 62.100 -0.012 0.000 1.167 109 T CB -1.073 67.789 68.868 -0.010 0.000 0.863 109 T HN 0.650 nan 8.240 nan 0.000 0.431 110 G N 1.198 109.993 108.800 -0.008 0.000 2.721 110 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 110 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 110 G C 1.654 176.529 174.900 -0.042 0.000 1.265 110 G CA 1.543 46.643 45.100 0.000 0.000 0.796 110 G HN 0.475 nan 8.290 nan 0.000 0.620 111 V N 1.628 121.413 119.914 -0.215 0.000 2.759 111 V HA 0.008 4.128 4.120 -0.001 0.000 0.256 111 V C 3.175 179.186 176.094 -0.139 0.000 1.080 111 V CA 1.626 63.672 62.300 -0.423 0.000 1.101 111 V CB -0.715 30.845 31.823 -0.438 0.000 0.698 111 V HN 0.554 nan 8.190 nan 0.000 0.477 112 A N 0.660 123.466 122.820 -0.023 0.000 2.121 112 A HA 0.059 4.378 4.320 -0.001 0.000 0.218 112 A C 2.038 179.681 177.584 0.099 0.000 1.154 112 A CA 1.382 53.436 52.037 0.029 0.000 0.679 112 A CB -0.502 18.501 19.000 0.005 0.000 0.795 112 A HN 0.568 nan 8.150 nan 0.000 0.458 113 G N -2.291 106.614 108.800 0.175 0.000 3.609 113 G HA2 0.375 4.335 3.960 -0.001 0.000 0.280 113 G HA3 0.375 4.335 3.960 -0.001 0.000 0.280 113 G C -0.101 174.894 174.900 0.159 0.000 1.155 113 G CA -0.234 44.952 45.100 0.144 0.000 0.876 113 G HN 0.267 nan 8.290 nan 0.000 0.535 114 F N 1.435 121.364 119.950 -0.036 0.000 2.980 114 F HA 0.239 4.764 4.527 -0.002 0.000 0.299 114 F C 1.972 177.748 175.800 -0.039 0.000 1.211 114 F CA -0.355 57.621 58.000 -0.040 0.000 1.328 114 F CB 0.191 39.150 39.000 -0.068 0.000 1.154 114 F HN -0.004 nan 8.300 nan 0.000 0.528 115 T N -0.566 114.040 114.554 0.086 0.000 2.665 115 T HA -0.229 4.121 4.350 -0.001 0.000 0.268 115 T C 2.045 176.761 174.700 0.026 0.000 1.035 115 T CA 1.730 63.859 62.100 0.047 0.000 1.151 115 T CB -0.065 68.813 68.868 0.016 0.000 0.862 115 T HN 0.312 nan 8.240 nan 0.000 0.438 116 N N 1.000 119.703 118.700 0.004 0.000 2.120 116 N HA -0.036 4.703 4.740 -0.001 0.000 0.188 116 N C 2.211 177.721 175.510 0.001 0.000 1.024 116 N CA 0.988 54.033 53.050 -0.009 0.000 0.852 116 N CB -0.603 37.867 38.487 -0.028 0.000 1.003 116 N HN 0.246 nan 8.380 nan 0.000 0.424 117 S N 1.249 116.968 115.700 0.031 0.000 2.368 117 S HA 0.014 4.484 4.470 -0.001 0.000 0.225 117 S C 2.136 176.734 174.600 -0.003 0.000 1.030 117 S CA 0.595 58.815 58.200 0.034 0.000 0.999 117 S CB -0.247 63.036 63.200 0.139 0.000 0.844 117 S HN 0.234 nan 8.310 nan 0.000 0.459 118 L N 0.848 122.086 121.223 0.025 0.000 2.012 118 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 118 L C 2.720 179.586 176.870 -0.007 0.000 1.073 118 L CA 1.592 56.436 54.840 0.007 0.000 0.748 118 L CB -0.461 41.617 42.059 0.031 0.000 0.891 118 L HN 0.270 nan 8.230 nan 0.000 0.431 119 R N 0.068 120.563 120.500 -0.009 0.000 2.083 119 R HA -0.195 4.144 4.340 -0.001 0.000 0.237 119 R C 2.360 178.628 176.300 -0.052 0.000 1.137 119 R CA 1.726 57.811 56.100 -0.026 0.000 0.951 119 R CB -0.178 30.107 30.300 -0.025 0.000 0.851 119 R HN 0.255 nan 8.270 nan 0.000 0.434 120 M N 0.183 119.749 119.600 -0.056 0.000 2.159 120 M HA -0.167 4.313 4.480 -0.001 0.000 0.263 120 M C 2.153 178.376 176.300 -0.128 0.000 1.063 120 M CA 1.497 56.742 55.300 -0.091 0.000 1.110 120 M CB -0.124 32.435 32.600 -0.067 0.000 1.374 120 M HN 0.199 nan 8.290 nan 0.000 0.411 121 L N -0.473 120.708 121.223 -0.071 0.000 2.093 121 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 121 L C 2.605 179.439 176.870 -0.061 0.000 1.085 121 L CA 1.235 56.064 54.840 -0.018 0.000 0.755 121 L CB -0.592 41.490 42.059 0.039 0.000 0.904 121 L HN 0.363 nan 8.230 nan 0.000 0.435 122 Q N 0.006 119.780 119.800 -0.042 0.000 2.135 122 Q HA -0.257 4.083 4.340 -0.001 0.000 0.204 122 Q C 2.056 177.993 176.000 -0.106 0.000 0.981 122 Q CA 1.573 57.356 55.803 -0.034 0.000 0.856 122 Q CB 0.073 28.800 28.738 -0.018 0.000 0.902 122 Q HN 0.538 nan 8.270 nan 0.000 0.425 123 Q N -0.277 119.425 119.800 -0.164 0.000 2.451 123 Q HA -0.013 4.327 4.340 -0.001 0.000 0.206 123 Q C -0.277 175.490 176.000 -0.388 0.000 0.947 123 Q CA 0.531 56.207 55.803 -0.212 0.000 0.937 123 Q CB 0.442 29.076 28.738 -0.173 0.000 1.025 123 Q HN 0.258 nan 8.270 nan 0.000 0.511 124 K N 0.006 119.991 120.400 -0.692 0.000 3.291 124 K HA -0.173 4.146 4.320 -0.001 0.000 0.290 124 K C -0.556 175.181 176.600 -1.439 0.000 1.235 124 K CA 0.463 55.830 56.287 -1.534 0.000 0.848 124 K CB -1.490 30.467 32.500 -0.906 0.000 1.295 124 K HN 0.226 nan 8.250 nan 0.000 0.497 125 R N 0.610 120.609 120.500 -0.835 0.000 3.235 125 R HA 0.094 4.433 4.340 -0.001 0.000 0.232 125 R C 0.741 176.870 176.300 -0.284 0.000 1.475 125 R CA -0.227 55.595 56.100 -0.463 0.000 1.405 125 R CB -0.278 29.873 30.300 -0.248 0.000 1.266 125 R HN 0.284 nan 8.270 nan 0.000 0.650 126 W N 0.490 121.796 121.300 0.010 0.000 2.355 126 W HA -0.130 4.530 4.660 0.000 0.000 0.309 126 W C 1.267 177.800 176.519 0.024 0.000 1.206 126 W CA 0.195 57.554 57.345 0.024 0.000 1.284 126 W CB -0.076 29.411 29.460 0.044 0.000 1.145 126 W HN 0.335 nan 8.180 nan 0.000 0.502 127 D N 0.565 121.105 120.400 0.235 0.000 2.149 127 D HA -0.172 4.467 4.640 -0.001 0.000 0.198 127 D C 1.902 178.254 176.300 0.086 0.000 0.990 127 D CA 1.554 55.639 54.000 0.141 0.000 0.839 127 D CB -0.475 40.382 40.800 0.096 0.000 0.948 127 D HN 0.328 nan 8.370 nan 0.000 0.460 128 E N 0.616 120.846 120.200 0.049 0.000 2.047 128 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 128 E C 2.179 178.793 176.600 0.024 0.000 0.987 128 E CA 0.975 57.384 56.400 0.015 0.000 0.799 128 E CB -0.157 29.530 29.700 -0.021 0.000 0.752 128 E HN 0.219 nan 8.360 nan 0.000 0.449 129 A N 2.032 124.876 122.820 0.041 0.000 1.908 129 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 129 A C 2.492 180.115 177.584 0.064 0.000 1.181 129 A CA 1.938 53.998 52.037 0.038 0.000 0.627 129 A CB -0.711 18.321 19.000 0.053 0.000 0.818 129 A HN 0.293 nan 8.150 nan 0.000 0.445 130 A N -0.676 122.210 122.820 0.109 0.000 1.908 130 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 130 A C 2.235 179.853 177.584 0.055 0.000 1.181 130 A CA 1.934 54.043 52.037 0.120 0.000 0.627 130 A CB -0.935 18.148 19.000 0.139 0.000 0.818 130 A HN 0.435 nan 8.150 nan 0.000 0.445 131 V N 1.030 120.959 119.914 0.025 0.000 2.427 131 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 131 V C 2.486 178.561 176.094 -0.031 0.000 1.051 131 V CA 1.994 64.281 62.300 -0.022 0.000 1.048 131 V CB -0.916 30.896 31.823 -0.019 0.000 0.666 131 V HN 0.745 nan 8.190 nan 0.000 0.456 132 N N 0.439 119.138 118.700 -0.002 0.000 2.142 132 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 132 N C 1.864 177.392 175.510 0.030 0.000 1.023 132 N CA 1.408 54.455 53.050 -0.005 0.000 0.852 132 N CB -0.072 38.413 38.487 -0.003 0.000 0.998 132 N HN 0.425 nan 8.380 nan 0.000 0.424 133 L N 0.880 122.166 121.223 0.105 0.000 2.191 133 L HA -0.104 4.235 4.340 -0.001 0.000 0.212 133 L C 2.530 179.560 176.870 0.265 0.000 1.103 133 L CA 1.138 56.147 54.840 0.282 0.000 0.769 133 L CB -0.349 41.952 42.059 0.404 0.000 0.908 133 L HN 0.169 nan 8.230 nan 0.000 0.438 134 A N -0.519 122.291 122.820 -0.018 0.000 2.066 134 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 134 A C 1.269 178.677 177.584 -0.294 0.000 1.157 134 A CA 0.757 52.527 52.037 -0.444 0.000 0.670 134 A CB -0.242 18.275 19.000 -0.805 0.000 0.804 134 A HN 0.260 nan 8.150 nan 0.000 0.453 135 K N 1.997 122.331 120.400 -0.110 0.000 2.278 135 K HA 0.211 4.530 4.320 -0.001 0.000 0.237 135 K C -0.574 176.029 176.600 0.003 0.000 1.229 135 K CA 0.351 56.603 56.287 -0.057 0.000 1.155 135 K CB -0.401 32.063 32.500 -0.060 0.000 1.590 135 K HN 0.513 nan 8.250 nan 0.000 0.290 136 S N -0.848 114.914 115.700 0.104 0.000 2.570 136 S HA 0.275 4.745 4.470 -0.001 0.000 0.270 136 S C 0.622 175.366 174.600 0.240 0.000 1.149 136 S CA -1.157 57.140 58.200 0.162 0.000 0.837 136 S CB 2.189 65.577 63.200 0.314 0.000 1.124 136 S HN 0.523 nan 8.310 nan 0.000 0.465 137 R N -0.100 120.527 120.500 0.211 0.000 2.091 137 R HA -0.132 4.208 4.340 -0.001 0.000 0.238 137 R C 1.863 178.348 176.300 0.309 0.000 1.136 137 R CA 2.049 58.278 56.100 0.215 0.000 0.959 137 R CB -0.536 29.870 30.300 0.176 0.000 0.856 137 R HN 0.783 nan 8.270 nan 0.000 0.437 138 W N 0.836 122.254 121.300 0.197 0.000 2.290 138 W HA -0.334 4.326 4.660 0.000 0.000 0.323 138 W C 1.888 178.535 176.519 0.213 0.000 1.260 138 W CA 2.065 59.544 57.345 0.223 0.000 1.266 138 W CB -1.040 28.614 29.460 0.323 0.000 1.149 138 W HN 0.255 nan 8.180 nan 0.000 0.482 139 Y N 1.239 121.574 120.300 0.057 0.000 2.220 139 Y HA -0.155 4.395 4.550 -0.001 0.000 0.291 139 Y C 2.181 177.998 175.900 -0.138 0.000 1.129 139 Y CA 2.632 60.571 58.100 -0.269 0.000 1.161 139 Y CB -0.921 37.470 38.460 -0.116 0.000 0.997 139 Y HN 0.012 nan 8.280 nan 0.000 0.522 140 N N -0.617 118.167 118.700 0.140 0.000 2.331 140 N HA -0.155 4.585 4.740 -0.001 0.000 0.180 140 N C 1.583 177.065 175.510 -0.046 0.000 1.019 140 N CA 1.129 54.203 53.050 0.041 0.000 0.881 140 N CB 0.001 38.552 38.487 0.106 0.000 0.972 140 N HN 0.360 nan 8.380 nan 0.000 0.435 141 Q N -0.564 119.230 119.800 -0.010 0.000 2.250 141 Q HA 0.066 4.406 4.340 -0.001 0.000 0.200 141 Q C 0.412 176.372 176.000 -0.066 0.000 0.941 141 Q CA 0.995 56.792 55.803 -0.009 0.000 0.872 141 Q CB 0.267 29.043 28.738 0.063 0.000 0.965 141 Q HN 0.400 nan 8.270 nan 0.000 0.480 142 T N -1.917 112.550 114.554 -0.146 0.000 3.542 142 T HA 0.280 4.630 4.350 -0.001 0.000 0.276 142 T C -2.342 172.132 174.700 -0.375 0.000 1.412 142 T CA -1.498 60.490 62.100 -0.186 0.000 1.664 142 T CB 1.346 70.171 68.868 -0.072 0.000 0.863 142 T HN -0.123 nan 8.240 nan 0.000 0.661 143 P HA -0.097 nan 4.420 nan 0.000 0.215 143 P C 1.277 178.301 177.300 -0.460 0.000 1.157 143 P CA 1.153 63.857 63.100 -0.659 0.000 0.868 143 P CB 0.187 31.532 31.700 -0.591 0.000 0.788 144 N N -0.362 118.170 118.700 -0.280 0.000 2.188 144 N HA -0.133 4.607 4.740 -0.001 0.000 0.184 144 N C 2.007 177.412 175.510 -0.174 0.000 1.018 144 N CA 0.863 53.795 53.050 -0.197 0.000 0.858 144 N CB -0.626 37.779 38.487 -0.136 0.000 0.989 144 N HN 0.224 nan 8.380 nan 0.000 0.426 145 R N 0.788 121.193 120.500 -0.158 0.000 2.075 145 R HA 0.084 4.423 4.340 -0.001 0.000 0.226 145 R C 1.999 178.234 176.300 -0.109 0.000 1.114 145 R CA 1.077 57.136 56.100 -0.069 0.000 0.972 145 R CB -0.141 30.174 30.300 0.025 0.000 0.869 145 R HN 0.117 nan 8.270 nan 0.000 0.437 146 A N 1.298 123.890 122.820 -0.381 0.000 1.908 146 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 146 A C 2.010 179.466 177.584 -0.214 0.000 1.181 146 A CA 1.714 53.328 52.037 -0.705 0.000 0.627 146 A CB -0.334 17.818 19.000 -1.413 0.000 0.818 146 A HN 0.269 nan 8.150 nan 0.000 0.445 147 K N -0.301 120.009 120.400 -0.151 0.000 2.032 147 K HA -0.111 4.208 4.320 -0.001 0.000 0.209 147 K C 2.238 178.845 176.600 0.011 0.000 1.048 147 K CA 1.695 57.982 56.287 0.000 0.000 0.927 147 K CB -0.217 32.260 32.500 -0.039 0.000 0.712 147 K HN 0.466 nan 8.250 nan 0.000 0.441 148 R N -0.147 120.322 120.500 -0.052 0.000 2.091 148 R HA -0.107 4.233 4.340 -0.001 0.000 0.238 148 R C 2.186 178.559 176.300 0.122 0.000 1.136 148 R CA 1.422 57.471 56.100 -0.085 0.000 0.959 148 R CB -0.450 29.638 30.300 -0.353 0.000 0.856 148 R HN 0.033 nan 8.270 nan 0.000 0.437 149 V N 1.136 121.180 119.914 0.216 0.000 2.379 149 V HA -0.188 3.932 4.120 -0.001 0.000 0.245 149 V C 2.209 178.494 176.094 0.318 0.000 1.044 149 V CA 1.529 64.015 62.300 0.310 0.000 1.036 149 V CB -0.284 31.853 31.823 0.522 0.000 0.664 149 V HN 0.250 nan 8.190 nan 0.000 0.453 150 I N 0.874 121.682 120.570 0.397 0.000 2.286 150 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 150 I C 2.687 178.966 176.117 0.271 0.000 1.115 150 I CA 2.027 63.592 61.300 0.442 0.000 1.392 150 I CB -0.527 37.675 38.000 0.336 0.000 1.065 150 I HN 0.486 nan 8.210 nan 0.000 0.418 151 T N -2.205 112.441 114.554 0.153 0.000 3.035 151 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 151 T C 1.691 176.409 174.700 0.030 0.000 1.109 151 T CA 1.653 63.805 62.100 0.087 0.000 1.119 151 T CB -0.413 68.481 68.868 0.045 0.000 0.900 151 T HN 0.230 nan 8.240 nan 0.000 0.503 152 T N 1.066 115.629 114.554 0.014 0.000 2.812 152 T HA 0.115 4.464 4.350 -0.001 0.000 0.264 152 T C 1.244 175.804 174.700 -0.233 0.000 1.042 152 T CA 1.036 63.042 62.100 -0.156 0.000 1.140 152 T CB -0.454 68.284 68.868 -0.218 0.000 0.870 152 T HN 0.401 nan 8.240 nan 0.000 0.445 153 F N 1.390 121.292 119.950 -0.080 0.000 2.171 153 F HA 0.070 4.597 4.527 -0.000 0.000 0.300 153 F C 2.597 178.264 175.800 -0.221 0.000 1.090 153 F CA 0.824 58.747 58.000 -0.129 0.000 1.293 153 F CB -0.313 38.718 39.000 0.051 0.000 1.013 153 F HN -0.035 nan 8.300 nan 0.000 0.486 154 R N -0.134 120.452 120.500 0.144 0.000 2.073 154 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 154 R C 2.179 178.401 176.300 -0.130 0.000 1.134 154 R CA 2.056 58.199 56.100 0.072 0.000 0.952 154 R CB -0.474 29.898 30.300 0.120 0.000 0.850 154 R HN 0.400 nan 8.270 nan 0.000 0.433 155 T N -4.077 110.387 114.554 -0.150 0.000 3.037 155 T HA 0.161 4.511 4.350 -0.001 0.000 0.251 155 T C 1.244 175.765 174.700 -0.299 0.000 1.079 155 T CA 0.560 62.548 62.100 -0.186 0.000 1.067 155 T CB 0.653 69.457 68.868 -0.106 0.000 0.948 155 T HN 0.410 nan 8.240 nan 0.000 0.496 156 G N 1.803 110.358 108.800 -0.407 0.000 2.203 156 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.263 156 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.263 156 G C 0.249 174.915 174.900 -0.388 0.000 1.012 156 G CA 0.895 45.729 45.100 -0.444 0.000 0.749 156 G HN 1.258 nan 8.290 nan 0.000 0.512 157 T N -4.877 109.469 114.554 -0.346 0.000 2.888 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.288 157 T C 0.251 174.760 174.700 -0.319 0.000 1.063 157 T CA -0.540 61.388 62.100 -0.288 0.000 1.010 157 T CB 1.291 70.096 68.868 -0.104 0.000 1.214 157 T HN 0.294 nan 8.240 nan 0.000 0.533 158 W N 0.402 121.704 121.300 0.003 0.000 3.305 158 W HA 0.276 4.936 4.660 -0.000 0.000 0.392 158 W C 0.715 177.294 176.519 0.100 0.000 1.121 158 W CA -0.555 56.827 57.345 0.061 0.000 1.909 158 W CB 0.036 29.519 29.460 0.038 0.000 1.065 158 W HN 0.703 nan 8.180 nan 0.000 0.714 159 D N 0.664 121.177 120.400 0.189 0.000 2.221 159 D HA -0.182 4.458 4.640 -0.001 0.000 0.204 159 D C 2.134 178.499 176.300 0.108 0.000 0.982 159 D CA 1.382 55.462 54.000 0.134 0.000 0.857 159 D CB -0.416 40.422 40.800 0.063 0.000 0.934 159 D HN 0.239 nan 8.370 nan 0.000 0.475 160 A N -0.479 122.406 122.820 0.108 0.000 2.168 160 A HA -0.099 4.220 4.320 -0.001 0.000 0.215 160 A C 1.196 178.660 177.584 -0.200 0.000 1.152 160 A CA 0.557 52.560 52.037 -0.057 0.000 0.716 160 A CB -0.443 18.483 19.000 -0.123 0.000 0.794 160 A HN 0.235 nan 8.150 nan 0.000 0.465 161 Y N -1.209 119.162 120.300 0.120 0.000 2.458 161 Y HA 0.322 4.871 4.550 -0.001 0.000 0.256 161 Y C 0.278 176.213 175.900 0.059 0.000 1.159 161 Y CA 0.076 58.236 58.100 0.100 0.000 1.261 161 Y CB 0.599 39.150 38.460 0.151 0.000 1.119 161 Y HN 0.039 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.487 120.400 0.144 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.339 56.287 0.086 0.000 0.838 162 K CB 0.000 32.533 32.500 0.055 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543