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 2j02_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 R N 0.109 120.606 120.500 -0.005 0.000 2.075 3 R HA -0.059 4.281 4.340 0.000 0.000 0.232 3 R C 2.023 178.317 176.300 -0.009 0.000 1.126 3 R CA 1.727 57.823 56.100 -0.006 0.000 0.963 3 R CB -0.127 30.173 30.300 -0.002 0.000 0.858 3 R HN 0.819 nan 8.270 nan 0.000 0.435 4 R N 0.239 120.734 120.500 -0.008 0.000 2.213 4 R HA -0.058 4.282 4.340 0.000 0.000 0.198 4 R C 0.681 176.973 176.300 -0.012 0.000 1.047 4 R CA 0.919 57.014 56.100 -0.009 0.000 0.951 4 R CB -0.434 29.861 30.300 -0.008 0.000 0.730 4 R HN -0.032 nan 8.270 nan 0.000 0.493 5 R N 0.913 121.406 120.500 -0.012 0.000 2.707 5 R HA 0.047 4.387 4.340 0.000 0.000 0.270 5 R C 1.267 177.556 176.300 -0.018 0.000 1.083 5 R CA 0.327 56.418 56.100 -0.014 0.000 1.182 5 R CB 0.160 30.452 30.300 -0.012 0.000 1.084 5 R HN 0.278 nan 8.270 nan 0.000 0.528 6 R N 1.143 121.630 120.500 -0.020 0.000 2.276 6 R HA 0.119 4.459 4.340 0.000 0.000 0.203 6 R C -0.608 175.677 176.300 -0.024 0.000 1.017 6 R CA 0.940 57.025 56.100 -0.025 0.000 1.010 6 R CB 0.047 30.331 30.300 -0.027 0.000 0.900 6 R HN 0.728 nan 8.270 nan 0.000 0.469 7 A N 1.447 124.255 122.820 -0.019 0.000 2.416 7 A HA -0.170 4.150 4.320 0.000 0.000 0.679 7 A C -0.896 176.677 177.584 -0.018 0.000 0.152 7 A CA 0.554 52.581 52.037 -0.017 0.000 0.074 7 A CB -0.701 18.288 19.000 -0.018 0.000 3.935 7 A HN 0.582 nan 8.150 nan 0.000 0.542 8 E N 1.392 121.583 120.200 -0.015 0.000 2.204 8 E HA 0.494 4.844 4.350 0.000 0.000 0.276 8 E C 0.059 176.650 176.600 -0.015 0.000 0.974 8 E CA -1.025 55.366 56.400 -0.015 0.000 0.815 8 E CB 1.843 31.535 29.700 -0.012 0.000 1.119 8 E HN 0.623 nan 8.360 nan 0.000 0.393 9 V N 3.313 123.218 119.914 -0.015 0.000 2.540 9 V HA -0.035 4.085 4.120 0.000 0.000 0.297 9 V C 0.788 176.874 176.094 -0.012 0.000 1.024 9 V CA 0.319 62.609 62.300 -0.015 0.000 1.105 9 V CB 0.182 31.995 31.823 -0.016 0.000 0.938 9 V HN 0.608 nan 8.190 nan 0.000 0.482 10 R N 3.664 124.156 120.500 -0.013 0.000 2.537 10 R HA 0.183 4.523 4.340 0.000 0.000 0.280 10 R C -0.092 176.203 176.300 -0.009 0.000 1.058 10 R CA -0.362 55.732 56.100 -0.011 0.000 1.057 10 R CB 0.479 30.772 30.300 -0.012 0.000 0.973 10 R HN 0.720 nan 8.270 nan 0.000 0.438 11 Q N 2.802 122.599 119.800 -0.006 0.000 2.205 11 Q HA 0.448 4.788 4.340 0.000 0.000 0.249 11 Q C -1.016 174.983 176.000 -0.002 0.000 0.948 11 Q CA -0.376 55.425 55.803 -0.003 0.000 0.895 11 Q CB 1.466 30.204 28.738 -0.001 0.000 1.249 11 Q HN 0.583 nan 8.270 nan 0.000 0.458 12 L N 1.148 122.372 121.223 0.001 0.000 2.319 12 L HA 0.494 4.835 4.340 0.000 0.000 0.267 12 L C -0.310 176.565 176.870 0.008 0.000 1.011 12 L CA -0.951 53.890 54.840 0.002 0.000 0.818 12 L CB 1.992 44.052 42.059 0.001 0.000 1.316 12 L HN 0.554 nan 8.230 nan 0.000 0.432 13 Q N 2.338 122.143 119.800 0.009 0.000 2.279 13 Q HA 0.318 4.658 4.340 0.000 0.000 0.256 13 Q C -2.317 173.698 176.000 0.024 0.000 0.937 13 Q CA -1.646 54.167 55.803 0.016 0.000 0.933 13 Q CB 1.405 30.152 28.738 0.015 0.000 1.189 13 Q HN 0.248 nan 8.270 nan 0.000 0.417 14 P HA -0.106 nan 4.420 nan 0.000 0.267 14 P C -0.702 176.636 177.300 0.064 0.000 1.201 14 P CA -0.017 63.111 63.100 0.048 0.000 0.775 14 P CB 0.484 32.213 31.700 0.048 0.000 0.854 15 D N 0.846 121.300 120.400 0.090 0.000 2.346 15 D HA -0.039 4.601 4.640 0.000 0.000 0.236 15 D C 0.889 177.270 176.300 0.135 0.000 1.259 15 D CA 0.466 54.550 54.000 0.140 0.000 0.898 15 D CB 0.479 41.410 40.800 0.219 0.000 1.178 15 D HN 0.217 nan 8.370 nan 0.000 0.457 16 L N 1.158 122.474 121.223 0.155 0.000 2.515 16 L HA 0.072 4.412 4.340 0.000 0.000 0.223 16 L C 1.780 178.680 176.870 0.051 0.000 1.079 16 L CA -0.113 54.776 54.840 0.081 0.000 0.857 16 L CB 0.209 42.299 42.059 0.051 0.000 1.050 16 L HN 0.248 nan 8.230 nan 0.000 0.476 17 V N -1.679 118.310 119.914 0.126 0.000 2.521 17 V HA -0.072 4.048 4.120 0.000 0.000 0.239 17 V C 1.515 177.632 176.094 0.039 0.000 1.053 17 V CA 1.073 63.389 62.300 0.025 0.000 1.073 17 V CB -0.215 31.597 31.823 -0.019 0.000 0.746 17 V HN 0.235 nan 8.190 nan 0.000 0.476 18 Y N 0.693 121.083 120.300 0.149 0.000 2.442 18 Y HA 0.543 5.093 4.550 0.000 0.000 0.250 18 Y C 1.699 177.657 175.900 0.095 0.000 1.113 18 Y CA -0.156 58.019 58.100 0.125 0.000 1.273 18 Y CB -0.268 38.293 38.460 0.170 0.000 1.138 18 Y HN 0.312 nan 8.280 nan 0.000 0.522 19 G N 2.041 110.990 108.800 0.249 0.000 2.354 19 G HA2 -0.231 3.729 3.960 0.000 0.000 0.278 19 G HA3 -0.231 3.729 3.960 0.000 0.000 0.278 19 G C -0.727 174.257 174.900 0.140 0.000 0.953 19 G CA 0.637 45.828 45.100 0.151 0.000 1.346 19 G HN 0.346 nan 8.290 nan 0.000 0.467 20 D N 0.310 120.789 120.400 0.131 0.000 2.861 20 D HA 0.285 4.925 4.640 0.000 0.000 0.216 20 D C 1.480 177.821 176.300 0.067 0.000 1.323 20 D CA 0.058 54.120 54.000 0.103 0.000 0.917 20 D CB 1.670 42.549 40.800 0.132 0.000 1.582 20 D HN 0.584 nan 8.370 nan 0.000 0.576 21 V N 3.058 123.005 119.914 0.055 0.000 2.332 21 V HA -0.197 3.923 4.120 0.000 0.000 0.248 21 V C 2.399 178.521 176.094 0.046 0.000 1.055 21 V CA 1.451 63.773 62.300 0.037 0.000 1.038 21 V CB -0.952 30.889 31.823 0.030 0.000 0.651 21 V HN 0.567 nan 8.190 nan 0.000 0.450 22 L N -0.097 121.175 121.223 0.080 0.000 2.349 22 L HA -0.082 4.258 4.340 0.000 0.000 0.220 22 L C 2.167 179.173 176.870 0.226 0.000 1.130 22 L CA 1.803 56.724 54.840 0.136 0.000 0.791 22 L CB -0.299 41.844 42.059 0.141 0.000 0.918 22 L HN 0.254 nan 8.230 nan 0.000 0.444 23 V N -1.176 118.775 119.914 0.062 0.000 2.326 23 V HA -0.198 3.922 4.120 0.000 0.000 0.238 23 V C 2.592 178.515 176.094 -0.284 0.000 1.038 23 V CA 1.683 63.822 62.300 -0.269 0.000 1.032 23 V CB -1.086 30.545 31.823 -0.320 0.000 0.675 23 V HN 0.664 nan 8.190 nan 0.000 0.467 24 T N 0.298 114.758 114.554 -0.155 0.000 2.649 24 T HA -0.333 4.017 4.350 0.000 0.000 0.268 24 T C 1.945 176.587 174.700 -0.097 0.000 1.036 24 T CA 2.143 64.168 62.100 -0.125 0.000 1.157 24 T CB -0.905 67.938 68.868 -0.041 0.000 0.861 24 T HN 0.535 nan 8.240 nan 0.000 0.445 25 A N 1.606 124.411 122.820 -0.025 0.000 1.881 25 A HA -0.102 4.218 4.320 0.000 0.000 0.219 25 A C 2.075 179.673 177.584 0.023 0.000 1.215 25 A CA 2.208 54.252 52.037 0.012 0.000 0.648 25 A CB -1.502 17.533 19.000 0.059 0.000 0.832 25 A HN 0.508 nan 8.150 nan 0.000 0.455 26 F N 0.208 120.092 119.950 -0.110 0.000 2.025 26 F HA -0.224 4.303 4.527 0.000 0.000 0.297 26 F C 2.027 177.683 175.800 -0.240 0.000 1.132 26 F CA 2.031 59.955 58.000 -0.127 0.000 1.191 26 F CB -0.660 38.276 39.000 -0.107 0.000 0.963 26 F HN 0.180 nan 8.300 nan 0.000 0.481 27 I N 1.033 121.393 120.570 -0.351 0.000 2.181 27 I HA -0.433 3.737 4.170 0.000 0.000 0.247 27 I C 2.159 178.123 176.117 -0.255 0.000 1.081 27 I CA 1.644 62.716 61.300 -0.380 0.000 1.340 27 I CB -1.168 36.623 38.000 -0.349 0.000 1.036 27 I HN 0.236 nan 8.210 nan 0.000 0.417 28 N N 0.733 119.323 118.700 -0.184 0.000 2.013 28 N HA -0.183 4.557 4.740 0.000 0.000 0.195 28 N C 1.811 177.226 175.510 -0.158 0.000 1.051 28 N CA 1.254 54.225 53.050 -0.130 0.000 0.851 28 N CB -0.463 37.972 38.487 -0.086 0.000 1.044 28 N HN 0.284 nan 8.380 nan 0.000 0.422 29 K N 0.979 121.266 120.400 -0.188 0.000 2.160 29 K HA -0.066 4.254 4.320 0.000 0.000 0.206 29 K C 1.905 178.344 176.600 -0.267 0.000 1.047 29 K CA 0.578 56.742 56.287 -0.205 0.000 0.930 29 K CB -0.451 31.923 32.500 -0.210 0.000 0.720 29 K HN 0.287 nan 8.250 nan 0.000 0.450 30 I N 0.494 120.838 120.570 -0.377 0.000 2.353 30 I HA -0.077 4.093 4.170 0.000 0.000 0.248 30 I C 1.519 177.531 176.117 -0.176 0.000 1.119 30 I CA 0.229 61.331 61.300 -0.329 0.000 1.417 30 I CB -0.955 36.823 38.000 -0.370 0.000 1.078 30 I HN 0.194 nan 8.210 nan 0.000 0.421 31 M N 2.356 121.868 119.600 -0.147 0.000 2.269 31 M HA 0.005 4.485 4.480 0.000 0.000 0.350 31 M C 0.283 176.541 176.300 -0.069 0.000 1.429 31 M CA 0.586 55.833 55.300 -0.088 0.000 1.063 31 M CB 0.327 32.883 32.600 -0.074 0.000 1.841 31 M HN 0.057 nan 8.290 nan 0.000 0.455 32 R N 4.891 125.362 120.500 -0.049 0.000 2.358 32 R HA 0.189 4.529 4.340 0.000 0.000 0.309 32 R C -1.109 175.176 176.300 -0.025 0.000 1.026 32 R CA -0.136 55.941 56.100 -0.037 0.000 0.909 32 R CB 0.558 30.837 30.300 -0.034 0.000 1.153 32 R HN 0.915 nan 8.270 nan 0.000 0.515 33 D N 3.071 123.457 120.400 -0.023 0.000 3.062 33 D HA -0.113 4.527 4.640 0.000 0.000 0.216 33 D C -0.098 176.194 176.300 -0.014 0.000 1.097 33 D CA 1.291 55.281 54.000 -0.016 0.000 0.858 33 D CB -1.096 39.697 40.800 -0.012 0.000 1.092 33 D HN 1.045 nan 8.370 nan 0.000 0.438 34 G N 1.069 109.858 108.800 -0.018 0.000 2.387 34 G HA2 -0.295 3.665 3.960 0.000 0.000 0.270 34 G HA3 -0.295 3.665 3.960 0.000 0.000 0.270 34 G C 0.366 175.260 174.900 -0.010 0.000 0.957 34 G CA 0.777 45.868 45.100 -0.015 0.000 1.352 34 G HN 0.423 nan 8.290 nan 0.000 0.457 35 K N 0.581 120.974 120.400 -0.011 0.000 2.932 35 K HA 0.190 4.510 4.320 0.000 0.000 0.194 35 K C 1.599 178.200 176.600 0.002 0.000 1.132 35 K CA -0.043 56.242 56.287 -0.003 0.000 1.071 35 K CB 0.672 33.170 32.500 -0.003 0.000 0.727 35 K HN 0.358 nan 8.250 nan 0.000 0.441 36 K N 1.688 122.088 120.400 -0.000 0.000 2.162 36 K HA -0.376 3.944 4.320 0.000 0.000 0.219 36 K C 1.422 178.042 176.600 0.034 0.000 1.038 36 K CA 2.419 58.712 56.287 0.009 0.000 0.946 36 K CB -0.106 32.401 32.500 0.013 0.000 0.783 36 K HN 0.214 nan 8.250 nan 0.000 0.470 37 N N 0.435 119.157 118.700 0.038 0.000 2.096 37 N HA -0.227 4.513 4.740 0.000 0.000 0.195 37 N C 1.735 177.281 175.510 0.060 0.000 1.017 37 N CA 1.739 54.821 53.050 0.053 0.000 0.870 37 N CB -0.364 38.145 38.487 0.038 0.000 1.024 37 N HN 0.274 nan 8.380 nan 0.000 0.434 38 L N 0.865 122.111 121.223 0.038 0.000 2.109 38 L HA 0.096 4.436 4.340 0.000 0.000 0.207 38 L C 2.168 179.058 176.870 0.033 0.000 1.086 38 L CA 1.278 56.138 54.840 0.034 0.000 0.760 38 L CB -0.749 41.319 42.059 0.016 0.000 0.910 38 L HN 0.090 nan 8.230 nan 0.000 0.437 39 A N -0.241 122.590 122.820 0.017 0.000 1.873 39 A HA -0.049 4.271 4.320 0.000 0.000 0.215 39 A C 2.441 180.039 177.584 0.024 0.000 1.186 39 A CA 1.812 53.843 52.037 -0.010 0.000 0.616 39 A CB -1.204 17.769 19.000 -0.045 0.000 0.823 39 A HN 0.544 nan 8.150 nan 0.000 0.442 40 A N -0.310 122.559 122.820 0.082 0.000 1.835 40 A HA -0.157 4.163 4.320 0.000 0.000 0.215 40 A C 2.200 179.961 177.584 0.294 0.000 1.199 40 A CA 1.605 53.760 52.037 0.197 0.000 0.615 40 A CB -0.669 18.535 19.000 0.340 0.000 0.838 40 A HN 0.515 nan 8.150 nan 0.000 0.444 41 R N -0.579 120.082 120.500 0.268 0.000 2.179 41 R HA -0.248 4.092 4.340 0.000 0.000 0.238 41 R C 2.057 178.461 176.300 0.172 0.000 1.119 41 R CA 2.197 58.436 56.100 0.232 0.000 0.915 41 R CB -1.000 29.377 30.300 0.129 0.000 0.870 41 R HN 0.624 nan 8.270 nan 0.000 0.432 42 I N -0.076 120.558 120.570 0.106 0.000 2.093 42 I HA -0.420 3.750 4.170 0.000 0.000 0.239 42 I C 2.366 178.528 176.117 0.076 0.000 1.026 42 I CA 1.967 63.310 61.300 0.071 0.000 1.295 42 I CB -0.618 37.411 38.000 0.048 0.000 1.007 42 I HN 0.182 nan 8.210 nan 0.000 0.401 43 F N 1.297 121.183 119.950 -0.106 0.000 2.032 43 F HA -0.349 4.178 4.527 0.000 0.000 0.297 43 F C 2.488 178.157 175.800 -0.218 0.000 1.125 43 F CA 1.847 59.720 58.000 -0.212 0.000 1.202 43 F CB -1.134 37.594 39.000 -0.453 0.000 0.958 43 F HN 0.015 nan 8.300 nan 0.000 0.491 44 Y N 0.400 120.615 120.300 -0.142 0.000 2.097 44 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 44 Y C 2.532 178.340 175.900 -0.152 0.000 1.152 44 Y CA 1.347 59.306 58.100 -0.235 0.000 1.136 44 Y CB -0.914 37.554 38.460 0.013 0.000 0.975 44 Y HN 0.072 nan 8.280 nan 0.000 0.498 45 D N -0.129 120.324 120.400 0.088 0.000 2.228 45 D HA -0.208 4.432 4.640 0.000 0.000 0.203 45 D C 2.118 178.412 176.300 -0.010 0.000 0.988 45 D CA 1.275 55.301 54.000 0.044 0.000 0.864 45 D CB -0.401 40.428 40.800 0.048 0.000 0.928 45 D HN 0.400 nan 8.370 nan 0.000 0.469 46 A N -0.127 122.654 122.820 -0.065 0.000 1.898 46 A HA -0.165 4.155 4.320 0.000 0.000 0.216 46 A C 2.459 179.987 177.584 -0.094 0.000 1.181 46 A CA 1.181 53.175 52.037 -0.071 0.000 0.620 46 A CB -0.734 18.224 19.000 -0.070 0.000 0.819 46 A HN 0.378 nan 8.150 nan 0.000 0.442 47 C N -0.481 118.707 119.300 -0.186 0.000 2.435 47 C HA 0.001 4.461 4.460 0.000 0.000 0.279 47 C C 2.405 177.386 174.990 -0.016 0.000 1.321 47 C CA 0.923 59.866 59.018 -0.125 0.000 1.752 47 C CB -1.047 26.597 27.740 -0.160 0.000 1.959 47 C HN 0.555 nan 8.230 nan 0.000 0.500 48 K N 0.696 121.097 120.400 0.001 0.000 2.515 48 K HA 0.030 4.350 4.320 0.000 0.000 0.196 48 K C 0.612 177.224 176.600 0.019 0.000 1.038 48 K CA 0.686 56.985 56.287 0.021 0.000 0.967 48 K CB 0.050 32.566 32.500 0.027 0.000 0.780 48 K HN 0.468 nan 8.250 nan 0.000 0.483 49 I N 0.805 121.384 120.570 0.015 0.000 3.707 49 I HA 0.058 4.228 4.170 0.000 0.000 0.330 49 I C 0.694 176.839 176.117 0.047 0.000 1.572 49 I CA 0.204 61.525 61.300 0.035 0.000 1.104 49 I CB 0.143 38.165 38.000 0.037 0.000 1.240 49 I HN -0.010 nan 8.210 nan 0.000 0.475 50 I N 0.277 120.865 120.570 0.030 0.000 3.136 50 I HA 0.010 4.180 4.170 0.000 0.000 0.262 50 I C 2.282 178.418 176.117 0.032 0.000 1.132 50 I CA 0.780 62.099 61.300 0.032 0.000 1.450 50 I CB -0.658 37.353 38.000 0.018 0.000 1.315 50 I HN 0.159 nan 8.210 nan 0.000 0.460 51 Q N 1.271 121.089 119.800 0.030 0.000 2.152 51 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 51 Q C 1.911 177.925 176.000 0.023 0.000 0.985 51 Q CA 1.478 57.297 55.803 0.026 0.000 0.863 51 Q CB -0.275 28.477 28.738 0.024 0.000 0.904 51 Q HN 0.505 nan 8.270 nan 0.000 0.422 52 E N 0.816 121.032 120.200 0.026 0.000 2.001 52 E HA -0.102 4.248 4.350 0.000 0.000 0.193 52 E C 1.750 178.363 176.600 0.023 0.000 0.994 52 E CA 0.789 57.205 56.400 0.025 0.000 0.815 52 E CB -0.181 29.538 29.700 0.032 0.000 0.770 52 E HN 0.228 nan 8.360 nan 0.000 0.453 53 K N 0.494 120.911 120.400 0.029 0.000 2.519 53 K HA -0.020 4.300 4.320 0.000 0.000 0.196 53 K C 0.791 177.392 176.600 0.003 0.000 1.041 53 K CA 0.446 56.741 56.287 0.012 0.000 0.954 53 K CB -0.118 32.392 32.500 0.016 0.000 0.774 53 K HN 0.142 nan 8.250 nan 0.000 0.480 54 T N -1.915 112.646 114.554 0.013 0.000 3.486 54 T HA 0.302 4.652 4.350 0.000 0.000 0.375 54 T C -0.052 174.658 174.700 0.017 0.000 1.459 54 T CA -0.385 61.721 62.100 0.011 0.000 1.151 54 T CB 1.132 70.007 68.868 0.011 0.000 1.336 54 T HN 0.102 nan 8.240 nan 0.000 0.477 55 G N 3.296 112.105 108.800 0.014 0.000 3.295 55 G HA2 0.215 4.175 3.960 0.000 0.000 0.231 55 G HA3 0.215 4.175 3.960 0.000 0.000 0.231 55 G C 0.389 175.302 174.900 0.021 0.000 1.277 55 G CA -0.003 45.107 45.100 0.017 0.000 1.013 55 G HN 0.587 nan 8.290 nan 0.000 0.509 56 Q N 0.543 120.358 119.800 0.025 0.000 2.221 56 Q HA 0.202 4.542 4.340 0.000 0.000 0.242 56 Q C -0.086 175.942 176.000 0.046 0.000 0.940 56 Q CA -0.244 55.578 55.803 0.032 0.000 0.896 56 Q CB 1.354 30.110 28.738 0.030 0.000 1.226 56 Q HN 0.474 nan 8.270 nan 0.000 0.463 57 E N 3.567 123.801 120.200 0.057 0.000 2.328 57 E HA -0.005 4.345 4.350 0.000 0.000 0.265 57 E C -1.396 175.268 176.600 0.106 0.000 1.057 57 E CA -1.292 55.159 56.400 0.085 0.000 0.916 57 E CB 0.478 30.230 29.700 0.088 0.000 0.993 57 E HN 0.313 nan 8.360 nan 0.000 0.446 58 P HA -0.280 nan 4.420 nan 0.000 0.216 58 P C 1.532 178.889 177.300 0.096 0.000 1.167 58 P CA 1.068 64.225 63.100 0.095 0.000 0.914 58 P CB 0.155 31.924 31.700 0.115 0.000 0.793 59 L N 0.188 121.520 121.223 0.181 0.000 2.064 59 L HA -0.196 4.145 4.340 0.000 0.000 0.216 59 L C 2.462 179.432 176.870 0.167 0.000 1.077 59 L CA 2.333 57.270 54.840 0.162 0.000 0.766 59 L CB -1.425 40.821 42.059 0.311 0.000 0.890 59 L HN -0.129 nan 8.230 nan 0.000 0.435 60 K N -1.156 119.320 120.400 0.126 0.000 2.228 60 K HA -0.004 4.316 4.320 0.000 0.000 0.202 60 K C 1.754 178.387 176.600 0.055 0.000 1.051 60 K CA 1.481 57.817 56.287 0.082 0.000 0.960 60 K CB -0.267 32.271 32.500 0.063 0.000 0.743 60 K HN 0.327 nan 8.250 nan 0.000 0.458 61 V N 0.774 120.728 119.914 0.066 0.000 2.307 61 V HA -0.166 3.954 4.120 0.000 0.000 0.245 61 V C 2.071 178.185 176.094 0.034 0.000 1.045 61 V CA 1.835 64.161 62.300 0.043 0.000 1.024 61 V CB -0.788 31.065 31.823 0.049 0.000 0.651 61 V HN 0.278 nan 8.190 nan 0.000 0.449 62 F N 2.277 122.174 119.950 -0.087 0.000 2.095 62 F HA -0.237 4.290 4.527 0.000 0.000 0.298 62 F C 2.462 178.179 175.800 -0.137 0.000 1.104 62 F CA 2.418 60.327 58.000 -0.152 0.000 1.232 62 F CB -0.410 38.495 39.000 -0.160 0.000 0.987 62 F HN 0.106 nan 8.300 nan 0.000 0.475 63 K N 0.606 120.921 120.400 -0.143 0.000 2.063 63 K HA -0.268 4.052 4.320 0.000 0.000 0.208 63 K C 2.128 178.600 176.600 -0.214 0.000 1.048 63 K CA 2.040 58.200 56.287 -0.211 0.000 0.928 63 K CB -0.816 31.675 32.500 -0.015 0.000 0.713 63 K HN 0.407 nan 8.250 nan 0.000 0.442 64 Q N 0.132 119.857 119.800 -0.126 0.000 1.990 64 Q HA 0.066 4.406 4.340 0.000 0.000 0.200 64 Q C 1.979 177.903 176.000 -0.126 0.000 0.980 64 Q CA 2.317 58.063 55.803 -0.094 0.000 0.832 64 Q CB -0.882 27.829 28.738 -0.045 0.000 0.897 64 Q HN 0.348 nan 8.270 nan 0.000 0.427 65 A N -0.148 122.586 122.820 -0.143 0.000 1.929 65 A HA -0.279 4.041 4.320 0.000 0.000 0.221 65 A C 2.300 179.780 177.584 -0.173 0.000 1.211 65 A CA 2.294 54.250 52.037 -0.135 0.000 0.657 65 A CB -1.363 17.549 19.000 -0.147 0.000 0.827 65 A HN 0.303 nan 8.150 nan 0.000 0.462 66 V N -0.385 119.333 119.914 -0.326 0.000 2.220 66 V HA -0.305 3.815 4.120 0.000 0.000 0.246 66 V C 2.570 178.575 176.094 -0.148 0.000 1.049 66 V CA 2.638 64.759 62.300 -0.297 0.000 1.003 66 V CB -0.896 30.651 31.823 -0.460 0.000 0.634 66 V HN 0.730 nan 8.190 nan 0.000 0.444 67 E N 0.900 121.018 120.200 -0.137 0.000 2.114 67 E HA -0.238 4.112 4.350 0.000 0.000 0.199 67 E C 1.814 178.394 176.600 -0.033 0.000 1.008 67 E CA 1.673 58.030 56.400 -0.072 0.000 0.810 67 E CB -0.420 29.242 29.700 -0.063 0.000 0.739 67 E HN 0.604 nan 8.360 nan 0.000 0.456 68 N N -0.668 118.011 118.700 -0.035 0.000 2.609 68 N HA -0.081 4.659 4.740 0.000 0.000 0.190 68 N C 0.585 176.113 175.510 0.030 0.000 1.157 68 N CA 0.828 53.875 53.050 -0.005 0.000 0.918 68 N CB 0.612 39.092 38.487 -0.011 0.000 0.978 68 N HN 0.130 nan 8.380 nan 0.000 0.448 69 V N -0.487 119.458 119.914 0.051 0.000 3.426 69 V HA 0.063 4.183 4.120 0.000 0.000 0.271 69 V C 0.545 176.764 176.094 0.208 0.000 1.530 69 V CA -0.201 62.189 62.300 0.151 0.000 1.021 69 V CB 0.586 32.532 31.823 0.204 0.000 0.824 69 V HN 0.020 nan 8.190 nan 0.000 0.432 70 K N 4.073 124.528 120.400 0.092 0.000 2.367 70 K HA 0.059 4.379 4.320 0.000 0.000 0.275 70 K C -2.297 174.380 176.600 0.128 0.000 1.125 70 K CA -0.683 55.645 56.287 0.068 0.000 1.133 70 K CB 0.188 32.691 32.500 0.005 0.000 0.875 70 K HN 0.288 nan 8.250 nan 0.000 0.467 71 P HA 0.012 nan 4.420 nan 0.000 0.269 71 P C 0.050 177.427 177.300 0.128 0.000 1.252 71 P CA -0.107 63.132 63.100 0.232 0.000 0.780 71 P CB 1.196 33.157 31.700 0.435 0.000 0.829 72 R N 4.381 124.934 120.500 0.088 0.000 2.139 72 R HA 0.025 4.365 4.340 0.000 0.000 0.243 72 R C 0.671 177.009 176.300 0.064 0.000 1.145 72 R CA 1.671 57.807 56.100 0.059 0.000 0.976 72 R CB -0.231 30.095 30.300 0.043 0.000 0.866 72 R HN 0.540 nan 8.270 nan 0.000 0.449 73 M N -0.719 118.930 119.600 0.082 0.000 2.490 73 M HA 0.187 4.667 4.480 0.000 0.000 0.286 73 M C -1.574 174.788 176.300 0.103 0.000 1.185 73 M CA -0.715 54.635 55.300 0.084 0.000 0.912 73 M CB 2.815 35.454 32.600 0.065 0.000 1.744 73 M HN 0.149 nan 8.290 nan 0.000 0.494 74 E N 0.942 121.209 120.200 0.111 0.000 2.433 74 E HA 0.778 5.128 4.350 0.000 0.000 0.273 74 E C -1.336 175.334 176.600 0.116 0.000 0.950 74 E CA -1.072 55.402 56.400 0.123 0.000 0.796 74 E CB 2.258 32.055 29.700 0.161 0.000 1.330 74 E HN 0.445 nan 8.360 nan 0.000 0.455 75 V N -0.975 119.007 119.914 0.114 0.000 2.435 75 V HA 0.680 4.800 4.120 0.000 0.000 0.290 75 V C -0.579 175.590 176.094 0.125 0.000 1.030 75 V CA -0.856 61.515 62.300 0.118 0.000 0.881 75 V CB 1.072 32.956 31.823 0.103 0.000 0.983 75 V HN 0.650 nan 8.190 nan 0.000 0.445 76 R N 3.061 123.646 120.500 0.143 0.000 2.480 76 R HA 0.577 4.917 4.340 0.000 0.000 0.306 76 R C 0.273 176.636 176.300 0.104 0.000 0.958 76 R CA -0.399 55.787 56.100 0.143 0.000 0.861 76 R CB 2.037 32.460 30.300 0.206 0.000 1.171 76 R HN 0.951 nan 8.270 nan 0.000 0.445 77 S N 1.559 117.298 115.700 0.065 0.000 2.622 77 S HA 0.069 4.539 4.470 0.000 0.000 0.251 77 S C 0.008 174.556 174.600 -0.086 0.000 1.402 77 S CA 0.511 58.716 58.200 0.009 0.000 0.972 77 S CB 0.476 63.678 63.200 0.004 0.000 0.913 77 S HN 0.611 nan 8.310 nan 0.000 0.573 78 R N 0.526 120.936 120.500 -0.150 0.000 2.833 78 R HA 0.362 4.702 4.340 0.000 0.000 0.259 78 R C -1.838 174.296 176.300 -0.276 0.000 1.047 78 R CA -0.527 55.385 56.100 -0.314 0.000 0.916 78 R CB 0.522 30.560 30.300 -0.436 0.000 1.259 78 R HN 0.606 nan 8.270 nan 0.000 0.482 79 R N 2.464 122.774 120.500 -0.317 0.000 2.668 79 R HA 0.700 5.040 4.340 0.000 0.000 0.279 79 R C -0.591 175.492 176.300 -0.363 0.000 0.976 79 R CA -0.391 55.538 56.100 -0.287 0.000 0.978 79 R CB 1.947 32.123 30.300 -0.206 0.000 1.133 79 R HN 0.522 nan 8.270 nan 0.000 0.484 80 V N -0.350 119.334 119.914 -0.383 0.000 3.570 80 V HA 0.378 4.498 4.120 0.000 0.000 0.193 80 V C 0.112 176.028 176.094 -0.296 0.000 1.386 80 V CA 0.390 62.445 62.300 -0.408 0.000 1.285 80 V CB 0.893 32.352 31.823 -0.607 0.000 1.237 80 V HN 0.887 nan 8.190 nan 0.000 0.553 81 G N -1.355 107.270 108.800 -0.291 0.000 2.146 81 G HA2 0.558 4.519 3.960 0.000 0.000 0.261 81 G HA3 0.558 4.519 3.960 0.000 0.000 0.261 81 G C 0.448 175.257 174.900 -0.151 0.000 1.745 81 G CA 0.368 45.358 45.100 -0.183 0.000 0.905 81 G HN 1.312 nan 8.290 nan 0.000 0.746 82 G N 0.090 108.832 108.800 -0.097 0.000 2.383 82 G HA2 0.367 4.328 3.960 0.000 0.000 0.229 82 G HA3 0.367 4.328 3.960 0.000 0.000 0.229 82 G C 0.842 175.717 174.900 -0.042 0.000 1.089 82 G CA 1.596 46.665 45.100 -0.051 0.000 0.640 82 G HN 2.786 nan 8.290 nan 0.000 0.510 83 A N -0.882 121.887 122.820 -0.085 0.000 2.540 83 A HA 0.688 5.008 4.320 0.000 0.000 0.291 83 A C -1.094 176.397 177.584 -0.154 0.000 1.083 83 A CA 0.035 52.042 52.037 -0.051 0.000 0.650 83 A CB 0.330 19.371 19.000 0.068 0.000 1.292 83 A HN 0.643 nan 8.150 nan 0.000 0.435 84 N N 0.583 119.242 118.700 -0.069 0.000 2.417 84 N HA 0.471 5.211 4.740 0.000 0.000 0.274 84 N C -1.466 174.080 175.510 0.060 0.000 0.987 84 N CA -0.246 52.740 53.050 -0.106 0.000 0.912 84 N CB 1.199 39.639 38.487 -0.078 0.000 1.177 84 N HN 0.602 nan 8.380 nan 0.000 0.490 85 Y N 0.884 121.059 120.300 -0.208 0.000 2.299 85 Y HA 0.139 4.689 4.550 0.000 0.000 0.326 85 Y C 0.631 176.466 175.900 -0.107 0.000 1.164 85 Y CA -0.974 56.949 58.100 -0.296 0.000 1.234 85 Y CB 1.123 39.314 38.460 -0.448 0.000 1.219 85 Y HN 0.234 nan 8.280 nan 0.000 0.497 86 Q N 2.919 122.811 119.800 0.153 0.000 2.421 86 Q HA 0.276 4.616 4.340 0.000 0.000 0.242 86 Q C -0.846 175.267 176.000 0.188 0.000 1.024 86 Q CA -0.598 55.289 55.803 0.142 0.000 0.891 86 Q CB 1.362 30.176 28.738 0.127 0.000 1.222 86 Q HN 0.420 nan 8.270 nan 0.000 0.483 87 V N 5.236 125.248 119.914 0.162 0.000 2.614 87 V HA 0.248 4.368 4.120 0.000 0.000 0.291 87 V C -1.838 174.357 176.094 0.168 0.000 1.049 87 V CA -1.305 61.106 62.300 0.185 0.000 1.038 87 V CB 0.710 32.644 31.823 0.184 0.000 0.980 87 V HN 0.638 nan 8.190 nan 0.000 0.481 88 P HA 0.594 nan 4.420 nan 0.000 0.298 88 P C -1.136 176.245 177.300 0.133 0.000 1.314 88 P CA -0.580 62.595 63.100 0.125 0.000 0.854 88 P CB 1.736 33.489 31.700 0.088 0.000 1.019 89 M N -0.529 119.148 119.600 0.129 0.000 2.682 89 M HA 0.487 4.967 4.480 0.000 0.000 0.272 89 M C -0.559 175.796 176.300 0.091 0.000 1.232 89 M CA -1.028 54.343 55.300 0.119 0.000 0.849 89 M CB 1.907 34.602 32.600 0.158 0.000 1.695 89 M HN 0.077 nan 8.290 nan 0.000 0.481 90 E N 0.630 120.871 120.200 0.069 0.000 2.492 90 E HA 0.251 4.601 4.350 0.000 0.000 0.266 90 E C -0.931 175.697 176.600 0.047 0.000 1.187 90 E CA 0.059 56.489 56.400 0.050 0.000 1.036 90 E CB 0.537 30.258 29.700 0.034 0.000 0.994 90 E HN 0.424 nan 8.360 nan 0.000 0.468 91 V N 1.343 121.278 119.914 0.035 0.000 2.577 91 V HA 0.091 4.211 4.120 0.000 0.000 0.294 91 V C -0.186 175.913 176.094 0.008 0.000 1.052 91 V CA -0.774 61.542 62.300 0.026 0.000 0.891 91 V CB 1.718 33.566 31.823 0.041 0.000 1.017 91 V HN 0.629 nan 8.190 nan 0.000 0.436 92 S N 6.803 122.500 115.700 -0.005 0.000 2.562 92 S HA 0.244 4.715 4.470 0.000 0.000 0.281 92 S C -0.506 174.081 174.600 -0.021 0.000 1.333 92 S CA -0.766 57.425 58.200 -0.014 0.000 1.052 92 S CB 1.134 64.322 63.200 -0.021 0.000 0.884 92 S HN 0.691 nan 8.310 nan 0.000 0.506 93 P HA -0.249 nan 4.420 nan 0.000 0.218 93 P C 1.162 178.437 177.300 -0.042 0.000 1.154 93 P CA 1.483 64.565 63.100 -0.030 0.000 0.872 93 P CB 0.003 31.688 31.700 -0.024 0.000 0.790 94 R N -0.264 120.214 120.500 -0.037 0.000 2.168 94 R HA -0.204 4.136 4.340 0.000 0.000 0.242 94 R C 2.792 179.056 176.300 -0.059 0.000 1.123 94 R CA 2.327 58.402 56.100 -0.042 0.000 0.928 94 R CB -0.839 29.440 30.300 -0.035 0.000 0.873 94 R HN 0.182 nan 8.270 nan 0.000 0.434 95 R N 0.779 121.244 120.500 -0.059 0.000 2.090 95 R HA -0.115 4.225 4.340 0.000 0.000 0.228 95 R C 2.326 178.552 176.300 -0.124 0.000 1.110 95 R CA 1.334 57.385 56.100 -0.082 0.000 0.973 95 R CB 0.041 30.308 30.300 -0.055 0.000 0.869 95 R HN 0.361 nan 8.270 nan 0.000 0.440 96 Q N 0.287 120.031 119.800 -0.093 0.000 1.985 96 Q HA -0.311 4.029 4.340 0.000 0.000 0.207 96 Q C 2.174 178.079 176.000 -0.158 0.000 0.996 96 Q CA 2.230 57.968 55.803 -0.108 0.000 0.851 96 Q CB -0.245 28.462 28.738 -0.051 0.000 0.921 96 Q HN 0.455 nan 8.270 nan 0.000 0.418 97 Q N 0.295 120.027 119.800 -0.113 0.000 2.062 97 Q HA -0.223 4.117 4.340 0.000 0.000 0.209 97 Q C 2.166 178.079 176.000 -0.146 0.000 0.996 97 Q CA 2.138 57.875 55.803 -0.111 0.000 0.859 97 Q CB -0.015 28.679 28.738 -0.072 0.000 0.920 97 Q HN 0.258 nan 8.270 nan 0.000 0.415 98 S N 0.892 116.502 115.700 -0.150 0.000 2.377 98 S HA -0.235 4.235 4.470 0.000 0.000 0.224 98 S C 1.926 176.343 174.600 -0.306 0.000 1.042 98 S CA 1.640 59.737 58.200 -0.172 0.000 1.086 98 S CB -0.695 62.416 63.200 -0.148 0.000 0.995 98 S HN 0.358 nan 8.310 nan 0.000 0.428 99 L N 1.399 122.340 121.223 -0.469 0.000 1.951 99 L HA -0.282 4.058 4.340 0.000 0.000 0.222 99 L C 2.864 179.104 176.870 -1.050 0.000 1.078 99 L CA 1.526 55.764 54.840 -1.003 0.000 0.778 99 L CB -1.150 40.173 42.059 -1.226 0.000 0.893 99 L HN 0.397 nan 8.230 nan 0.000 0.436 100 A N 0.337 122.771 122.820 -0.644 0.000 1.870 100 A HA -0.308 4.012 4.320 0.000 0.000 0.219 100 A C 2.198 179.735 177.584 -0.079 0.000 1.286 100 A CA 2.581 54.509 52.037 -0.183 0.000 0.682 100 A CB -1.304 17.643 19.000 -0.090 0.000 0.844 100 A HN 0.422 nan 8.150 nan 0.000 0.460 101 L N -1.416 119.764 121.223 -0.071 0.000 2.011 101 L HA -0.339 4.001 4.340 0.000 0.000 0.225 101 L C 2.823 179.758 176.870 0.108 0.000 1.084 101 L CA 2.383 57.282 54.840 0.099 0.000 0.791 101 L CB -0.700 41.414 42.059 0.091 0.000 0.898 101 L HN 0.548 nan 8.230 nan 0.000 0.440 102 R N -0.497 119.958 120.500 -0.075 0.000 2.132 102 R HA -0.240 4.100 4.340 0.000 0.000 0.233 102 R C 2.278 178.638 176.300 0.100 0.000 1.125 102 R CA 2.480 58.541 56.100 -0.065 0.000 0.914 102 R CB -0.453 29.721 30.300 -0.210 0.000 0.845 102 R HN 0.325 nan 8.270 nan 0.000 0.431 103 W N 0.718 122.051 121.300 0.055 0.000 2.274 103 W HA -0.287 4.373 4.660 0.000 0.000 0.314 103 W C 2.066 178.633 176.519 0.080 0.000 1.254 103 W CA 0.699 58.076 57.345 0.053 0.000 1.265 103 W CB -1.184 28.300 29.460 0.041 0.000 1.141 103 W HN 0.267 nan 8.180 nan 0.000 0.505 104 L N -0.281 121.147 121.223 0.343 0.000 1.956 104 L HA -0.239 4.101 4.340 0.000 0.000 0.216 104 L C 2.384 179.423 176.870 0.282 0.000 1.073 104 L CA 1.842 56.879 54.840 0.329 0.000 0.762 104 L CB -1.954 40.379 42.059 0.457 0.000 0.889 104 L HN -0.098 nan 8.230 nan 0.000 0.433 105 V N -0.219 119.821 119.914 0.209 0.000 2.231 105 V HA -0.345 3.775 4.120 0.000 0.000 0.248 105 V C 2.623 178.758 176.094 0.069 0.000 1.054 105 V CA 1.787 64.112 62.300 0.042 0.000 1.015 105 V CB -0.799 30.957 31.823 -0.111 0.000 0.638 105 V HN 0.516 nan 8.190 nan 0.000 0.444 106 Q N 0.088 119.944 119.800 0.094 0.000 1.985 106 Q HA -0.288 4.052 4.340 0.000 0.000 0.207 106 Q C 2.479 178.533 176.000 0.091 0.000 0.996 106 Q CA 2.088 57.946 55.803 0.092 0.000 0.851 106 Q CB -0.655 28.163 28.738 0.134 0.000 0.921 106 Q HN 0.656 nan 8.270 nan 0.000 0.418 107 A N 1.476 124.368 122.820 0.121 0.000 1.896 107 A HA -0.300 4.020 4.320 0.000 0.000 0.220 107 A C 2.367 180.003 177.584 0.087 0.000 1.206 107 A CA 2.373 54.468 52.037 0.097 0.000 0.647 107 A CB -1.304 17.766 19.000 0.117 0.000 0.828 107 A HN 0.485 nan 8.150 nan 0.000 0.455 108 A N 0.282 123.167 122.820 0.108 0.000 1.859 108 A HA -0.319 4.001 4.320 0.000 0.000 0.218 108 A C 1.870 179.489 177.584 0.058 0.000 1.242 108 A CA 2.094 54.188 52.037 0.096 0.000 0.661 108 A CB -1.079 17.990 19.000 0.115 0.000 0.842 108 A HN 0.642 nan 8.150 nan 0.000 0.455 109 N N -0.152 118.574 118.700 0.044 0.000 2.334 109 N HA -0.197 4.543 4.740 0.000 0.000 0.187 109 N C 1.742 177.268 175.510 0.027 0.000 1.016 109 N CA 1.565 54.631 53.050 0.026 0.000 0.879 109 N CB -0.354 38.142 38.487 0.015 0.000 0.965 109 N HN 0.714 nan 8.380 nan 0.000 0.438 110 Q N 0.182 120.003 119.800 0.036 0.000 2.311 110 Q HA 0.065 4.405 4.340 0.000 0.000 0.203 110 Q C 0.621 176.639 176.000 0.029 0.000 0.954 110 Q CA 0.262 56.083 55.803 0.031 0.000 0.885 110 Q CB 0.255 29.013 28.738 0.033 0.000 0.963 110 Q HN 0.287 nan 8.270 nan 0.000 0.471 111 R N 1.390 121.911 120.500 0.036 0.000 2.827 111 R HA -0.026 4.314 4.340 0.000 0.000 0.269 111 R C -1.608 174.708 176.300 0.026 0.000 1.048 111 R CA -0.645 55.478 56.100 0.038 0.000 1.173 111 R CB 0.183 30.512 30.300 0.048 0.000 1.070 111 R HN 0.036 nan 8.270 nan 0.000 0.498 112 P HA 0.042 nan 4.420 nan 0.000 0.262 112 P C -0.923 176.384 177.300 0.012 0.000 1.304 112 P CA 0.283 63.395 63.100 0.020 0.000 0.859 112 P CB 0.474 32.188 31.700 0.024 0.000 1.310 113 E N 1.248 121.449 120.200 0.002 0.000 2.366 113 E HA 0.029 4.379 4.350 0.000 0.000 0.266 113 E C 1.426 178.011 176.600 -0.026 0.000 1.015 113 E CA 0.004 56.387 56.400 -0.028 0.000 0.906 113 E CB 0.610 30.253 29.700 -0.096 0.000 0.979 113 E HN 0.168 nan 8.360 nan 0.000 0.443 114 R N 2.365 122.854 120.500 -0.019 0.000 2.083 114 R HA -0.101 4.239 4.340 0.000 0.000 0.237 114 R C 0.862 177.151 176.300 -0.018 0.000 1.137 114 R CA 1.149 57.242 56.100 -0.013 0.000 0.951 114 R CB -0.200 30.096 30.300 -0.007 0.000 0.851 114 R HN 0.398 nan 8.270 nan 0.000 0.434 115 R N -0.421 120.061 120.500 -0.030 0.000 2.583 115 R HA 0.271 4.611 4.340 0.000 0.000 0.268 115 R C 1.208 177.488 176.300 -0.033 0.000 1.101 115 R CA 0.128 56.212 56.100 -0.028 0.000 1.180 115 R CB 0.610 30.891 30.300 -0.032 0.000 1.128 115 R HN 0.122 nan 8.270 nan 0.000 0.568 116 A N 0.994 123.802 122.820 -0.020 0.000 1.943 116 A HA 0.028 4.348 4.320 0.000 0.000 0.213 116 A C 2.037 179.614 177.584 -0.012 0.000 1.181 116 A CA 1.124 53.153 52.037 -0.013 0.000 0.653 116 A CB -0.468 18.529 19.000 -0.005 0.000 0.833 116 A HN 0.791 nan 8.150 nan 0.000 0.451 117 A N 0.496 123.308 122.820 -0.013 0.000 1.865 117 A HA -0.094 4.226 4.320 0.000 0.000 0.217 117 A C 2.334 179.894 177.584 -0.039 0.000 1.191 117 A CA 2.716 54.748 52.037 -0.009 0.000 0.623 117 A CB -1.515 17.480 19.000 -0.007 0.000 0.826 117 A HN 1.098 nan 8.150 nan 0.000 0.444 118 V N -1.368 118.488 119.914 -0.098 0.000 2.282 118 V HA -0.350 3.770 4.120 0.000 0.000 0.249 118 V C 2.310 178.244 176.094 -0.266 0.000 1.057 118 V CA 2.286 64.438 62.300 -0.248 0.000 1.032 118 V CB -1.263 30.375 31.823 -0.309 0.000 0.645 118 V HN 0.545 nan 8.190 nan 0.000 0.447 119 R N 0.270 120.690 120.500 -0.134 0.000 2.088 119 R HA -0.103 4.237 4.340 0.000 0.000 0.232 119 R C 2.463 178.791 176.300 0.047 0.000 1.136 119 R CA 2.184 58.259 56.100 -0.041 0.000 0.926 119 R CB -0.687 29.609 30.300 -0.005 0.000 0.837 119 R HN 0.488 nan 8.270 nan 0.000 0.429 120 I N 1.152 121.769 120.570 0.078 0.000 2.194 120 I HA -0.279 3.892 4.170 0.000 0.000 0.246 120 I C 2.543 178.766 176.117 0.177 0.000 1.093 120 I CA 1.500 62.910 61.300 0.184 0.000 1.355 120 I CB -1.877 36.256 38.000 0.221 0.000 1.046 120 I HN 0.186 nan 8.210 nan 0.000 0.413 121 A N 1.266 124.145 122.820 0.098 0.000 1.873 121 A HA -0.254 4.066 4.320 0.000 0.000 0.211 121 A C 2.251 179.952 177.584 0.195 0.000 1.218 121 A CA 1.970 54.071 52.037 0.107 0.000 0.659 121 A CB -1.635 17.399 19.000 0.057 0.000 0.853 121 A HN 0.521 nan 8.150 nan 0.000 0.466 122 H N -1.238 117.862 119.070 0.050 0.000 2.267 122 H HA -0.257 4.299 4.556 0.000 0.000 0.291 122 H C 2.223 177.584 175.328 0.055 0.000 1.094 122 H CA 1.642 57.717 56.048 0.044 0.000 1.227 122 H CB -0.108 29.677 29.762 0.038 0.000 1.351 122 H HN 0.657 nan 8.280 nan 0.000 0.483 123 E N 1.276 121.604 120.200 0.212 0.000 2.108 123 E HA -0.212 4.138 4.350 0.000 0.000 0.203 123 E C 2.265 178.948 176.600 0.138 0.000 1.022 123 E CA 1.302 57.797 56.400 0.157 0.000 0.823 123 E CB -0.530 29.268 29.700 0.164 0.000 0.744 123 E HN 0.429 nan 8.360 nan 0.000 0.456 124 L N -0.647 120.667 121.223 0.151 0.000 1.989 124 L HA -0.246 4.094 4.340 0.000 0.000 0.211 124 L C 2.643 179.555 176.870 0.070 0.000 1.071 124 L CA 1.834 56.741 54.840 0.110 0.000 0.749 124 L CB -0.313 41.821 42.059 0.125 0.000 0.890 124 L HN 0.338 nan 8.230 nan 0.000 0.431 125 M N -0.632 119.014 119.600 0.077 0.000 2.115 125 M HA -0.291 4.189 4.480 0.000 0.000 0.258 125 M C 1.865 178.181 176.300 0.026 0.000 1.071 125 M CA 2.024 57.349 55.300 0.042 0.000 1.100 125 M CB -0.783 31.834 32.600 0.029 0.000 1.292 125 M HN 0.216 nan 8.290 nan 0.000 0.415 126 D N 0.696 121.116 120.400 0.033 0.000 2.127 126 D HA -0.185 4.455 4.640 0.000 0.000 0.190 126 D C 1.982 178.294 176.300 0.020 0.000 1.000 126 D CA 2.001 56.014 54.000 0.022 0.000 0.839 126 D CB -0.658 40.163 40.800 0.035 0.000 0.955 126 D HN 0.413 nan 8.370 nan 0.000 0.446 127 A N 1.283 124.123 122.820 0.032 0.000 1.859 127 A HA -0.186 4.134 4.320 0.000 0.000 0.218 127 A C 2.393 179.977 177.584 0.001 0.000 1.209 127 A CA 3.364 55.414 52.037 0.022 0.000 0.639 127 A CB -1.303 17.715 19.000 0.031 0.000 0.835 127 A HN 0.275 nan 8.150 nan 0.000 0.450 128 A N -0.676 122.140 122.820 -0.006 0.000 1.915 128 A HA -0.317 4.003 4.320 0.000 0.000 0.220 128 A C 2.061 179.639 177.584 -0.010 0.000 1.198 128 A CA 2.417 54.444 52.037 -0.017 0.000 0.647 128 A CB -0.780 18.216 19.000 -0.006 0.000 0.825 128 A HN 0.755 nan 8.150 nan 0.000 0.456 129 E N -1.485 118.714 120.200 -0.002 0.000 2.001 129 E HA 0.085 4.435 4.350 0.000 0.000 0.195 129 E C 1.006 177.603 176.600 -0.004 0.000 1.002 129 E CA 1.168 57.566 56.400 -0.004 0.000 0.819 129 E CB -0.175 29.522 29.700 -0.004 0.000 0.769 129 E HN 0.841 nan 8.360 nan 0.000 0.454 130 G N 0.420 109.219 108.800 -0.002 0.000 2.465 130 G HA2 -0.065 3.895 3.960 0.000 0.000 0.230 130 G HA3 -0.065 3.895 3.960 0.000 0.000 0.230 130 G C -0.380 174.519 174.900 -0.002 0.000 1.324 130 G CA -0.011 45.088 45.100 -0.002 0.000 0.878 130 G HN 0.287 nan 8.290 nan 0.000 0.497 131 K N -0.859 119.541 120.400 0.001 0.000 3.564 131 K HA 0.464 4.784 4.320 0.000 0.000 0.157 131 K C 0.378 176.982 176.600 0.005 0.000 1.017 131 K CA -0.209 56.077 56.287 -0.001 0.000 0.802 131 K CB 0.213 32.711 32.500 -0.004 0.000 0.764 131 K HN 0.893 nan 8.250 nan 0.000 0.460 132 G N -0.595 108.213 108.800 0.012 0.000 2.509 132 G HA2 0.497 4.457 3.960 0.000 0.000 0.328 132 G HA3 0.497 4.457 3.960 0.000 0.000 0.328 132 G C 0.871 175.779 174.900 0.014 0.000 1.194 132 G CA -0.495 44.619 45.100 0.025 0.000 0.967 132 G HN 0.180 nan 8.290 nan 0.000 0.488 133 G N 0.000 108.814 108.800 0.023 0.000 2.503 133 G HA2 -0.058 3.902 3.960 0.000 0.000 0.221 133 G HA3 -0.058 3.902 3.960 0.000 0.000 0.221 133 G C 1.868 176.755 174.900 -0.021 0.000 1.131 133 G CA 2.037 47.139 45.100 0.002 0.000 0.756 133 G HN 0.978 nan 8.290 nan 0.000 0.572 134 A N 0.201 123.039 122.820 0.030 0.000 1.841 134 A HA 0.069 4.389 4.320 0.000 0.000 0.214 134 A C 2.610 180.178 177.584 -0.028 0.000 1.195 134 A CA 1.979 54.045 52.037 0.048 0.000 0.611 134 A CB -0.911 18.190 19.000 0.169 0.000 0.835 134 A HN 0.349 nan 8.150 nan 0.000 0.443 135 V N 0.720 120.637 119.914 0.005 0.000 2.277 135 V HA -0.377 3.743 4.120 0.000 0.000 0.255 135 V C 2.651 178.704 176.094 -0.068 0.000 1.074 135 V CA 2.568 64.859 62.300 -0.015 0.000 1.058 135 V CB -0.762 31.057 31.823 -0.005 0.000 0.656 135 V HN 0.463 nan 8.190 nan 0.000 0.449 136 K N 0.014 120.366 120.400 -0.080 0.000 1.985 136 K HA -0.133 4.187 4.320 0.000 0.000 0.210 136 K C 2.142 178.626 176.600 -0.194 0.000 1.047 136 K CA 1.321 57.544 56.287 -0.107 0.000 0.932 136 K CB -0.464 31.987 32.500 -0.082 0.000 0.716 136 K HN 0.385 nan 8.250 nan 0.000 0.439 137 K N 1.090 121.322 120.400 -0.279 0.000 2.360 137 K HA -0.176 4.144 4.320 0.000 0.000 0.201 137 K C 2.005 178.145 176.600 -0.767 0.000 1.046 137 K CA 0.915 56.889 56.287 -0.521 0.000 0.940 137 K CB 0.057 32.156 32.500 -0.668 0.000 0.748 137 K HN 0.188 nan 8.250 nan 0.000 0.465 138 K N 1.347 121.444 120.400 -0.505 0.000 2.063 138 K HA -0.073 4.247 4.320 0.000 0.000 0.204 138 K C 1.639 178.120 176.600 -0.198 0.000 1.039 138 K CA 0.722 56.789 56.287 -0.367 0.000 0.957 138 K CB 0.133 32.597 32.500 -0.060 0.000 0.764 138 K HN 0.016 nan 8.250 nan 0.000 0.447 139 E N 0.958 121.077 120.200 -0.135 0.000 2.086 139 E HA -0.267 4.083 4.350 0.000 0.000 0.200 139 E C 1.694 178.238 176.600 -0.093 0.000 1.012 139 E CA 1.910 58.260 56.400 -0.084 0.000 0.812 139 E CB -0.187 29.473 29.700 -0.067 0.000 0.743 139 E HN 0.406 nan 8.360 nan 0.000 0.453 140 D N 0.130 120.450 120.400 -0.134 0.000 2.108 140 D HA -0.178 4.462 4.640 0.000 0.000 0.190 140 D C 1.970 178.215 176.300 -0.092 0.000 0.995 140 D CA 1.830 55.763 54.000 -0.113 0.000 0.834 140 D CB -0.038 40.676 40.800 -0.144 0.000 0.967 140 D HN -0.045 nan 8.370 nan 0.000 0.446 141 V N 0.605 120.441 119.914 -0.131 0.000 2.317 141 V HA -0.317 3.803 4.120 0.000 0.000 0.251 141 V C 2.322 178.411 176.094 -0.007 0.000 1.065 141 V CA 2.326 64.594 62.300 -0.053 0.000 1.049 141 V CB -0.756 31.048 31.823 -0.032 0.000 0.651 141 V HN 0.324 nan 8.190 nan 0.000 0.450 142 E N -0.069 120.120 120.200 -0.018 0.000 2.023 142 E HA -0.249 4.101 4.350 0.000 0.000 0.196 142 E C 2.448 179.047 176.600 -0.003 0.000 1.003 142 E CA 1.567 57.968 56.400 0.002 0.000 0.809 142 E CB -0.296 29.402 29.700 -0.004 0.000 0.755 142 E HN 0.561 nan 8.360 nan 0.000 0.449 143 R N 0.195 120.684 120.500 -0.018 0.000 2.136 143 R HA -0.218 4.122 4.340 0.000 0.000 0.242 143 R C 2.488 178.783 176.300 -0.009 0.000 1.131 143 R CA 1.868 57.958 56.100 -0.018 0.000 0.937 143 R CB -0.447 29.837 30.300 -0.026 0.000 0.863 143 R HN 0.212 nan 8.270 nan 0.000 0.435 144 M N 0.657 120.254 119.600 -0.005 0.000 2.147 144 M HA -0.181 4.299 4.480 0.000 0.000 0.253 144 M C 1.564 177.875 176.300 0.019 0.000 1.075 144 M CA 1.680 56.986 55.300 0.010 0.000 1.085 144 M CB -1.321 31.291 32.600 0.020 0.000 1.305 144 M HN 0.238 nan 8.290 nan 0.000 0.409 145 A N -0.621 122.215 122.820 0.026 0.000 2.281 145 A HA 0.170 4.490 4.320 0.000 0.000 0.271 145 A C 1.346 178.935 177.584 0.009 0.000 1.196 145 A CA 0.228 52.284 52.037 0.031 0.000 0.807 145 A CB 0.181 19.207 19.000 0.043 0.000 1.138 145 A HN 0.587 nan 8.150 nan 0.000 0.506 146 E N -2.717 117.486 120.200 0.005 0.000 4.474 146 E HA -0.388 3.962 4.350 0.000 0.000 0.187 146 E C 1.692 178.269 176.600 -0.039 0.000 1.300 146 E CA 2.421 58.812 56.400 -0.015 0.000 2.301 146 E CB -1.897 27.796 29.700 -0.012 0.000 1.864 146 E HN 1.213 nan 8.360 nan 0.000 0.361 147 A N 0.871 123.669 122.820 -0.036 0.000 2.032 147 A HA -0.160 4.160 4.320 0.000 0.000 0.221 147 A C 1.506 179.034 177.584 -0.093 0.000 1.165 147 A CA 1.896 53.899 52.037 -0.056 0.000 0.645 147 A CB -0.608 18.369 19.000 -0.038 0.000 0.807 147 A HN 0.481 nan 8.150 nan 0.000 0.453 148 N N -1.340 117.317 118.700 -0.072 0.000 2.279 148 N HA 0.104 4.844 4.740 0.000 0.000 0.226 148 N C 1.250 176.677 175.510 -0.138 0.000 1.126 148 N CA -0.179 52.803 53.050 -0.113 0.000 0.846 148 N CB 0.182 38.685 38.487 0.028 0.000 1.050 148 N HN 0.459 nan 8.380 nan 0.000 0.502 149 R N 1.517 121.944 120.500 -0.123 0.000 2.139 149 R HA -0.158 4.182 4.340 0.000 0.000 0.243 149 R C 2.093 178.302 176.300 -0.152 0.000 1.145 149 R CA 1.342 57.385 56.100 -0.096 0.000 0.976 149 R CB -0.071 30.182 30.300 -0.078 0.000 0.866 149 R HN 0.230 nan 8.270 nan 0.000 0.449 150 A N 0.568 123.209 122.820 -0.298 0.000 1.852 150 A HA -0.246 4.074 4.320 0.000 0.000 0.217 150 A C 1.858 179.291 177.584 -0.251 0.000 1.215 150 A CA 1.801 53.604 52.037 -0.390 0.000 0.641 150 A CB -1.338 17.238 19.000 -0.706 0.000 0.838 150 A HN 0.603 nan 8.150 nan 0.000 0.450 151 Y N -0.020 120.196 120.300 -0.140 0.000 2.651 151 Y HA 0.032 4.582 4.550 0.000 0.000 0.296 151 Y C 2.612 178.383 175.900 -0.215 0.000 1.150 151 Y CA -0.038 57.919 58.100 -0.239 0.000 1.348 151 Y CB -0.445 37.908 38.460 -0.178 0.000 0.983 151 Y HN 0.393 nan 8.280 nan 0.000 0.555 152 A N 0.709 123.558 122.820 0.048 0.000 2.032 152 A HA -0.256 4.064 4.320 0.000 0.000 0.221 152 A C 1.621 179.268 177.584 0.104 0.000 1.165 152 A CA 1.713 53.795 52.037 0.075 0.000 0.645 152 A CB -1.040 17.991 19.000 0.051 0.000 0.807 152 A HN 0.671 nan 8.150 nan 0.000 0.453 153 H N -2.373 116.631 119.070 -0.110 0.000 3.068 153 H HA 0.082 4.638 4.556 0.000 0.000 0.297 153 H C -0.161 175.309 175.328 0.236 0.000 1.135 153 H CA 0.069 56.122 56.048 0.008 0.000 1.207 153 H CB -1.281 28.475 29.762 -0.010 0.000 1.307 153 H HN 0.723 nan 8.280 nan 0.000 0.624 154 Y N 0.150 120.425 120.300 -0.042 0.000 2.719 154 Y HA 0.242 4.792 4.550 0.000 0.000 0.251 154 Y C 1.498 177.474 175.900 0.127 0.000 1.159 154 Y CA -0.828 57.235 58.100 -0.062 0.000 1.166 154 Y CB 0.533 38.916 38.460 -0.128 0.000 1.219 154 Y HN 0.155 nan 8.280 nan 0.000 0.551 155 R N 1.070 121.762 120.500 0.319 0.000 2.246 155 R HA -0.275 4.065 4.340 0.000 0.000 0.266 155 R C 0.747 177.350 176.300 0.505 0.000 1.163 155 R CA 2.016 58.317 56.100 0.335 0.000 0.992 155 R CB -0.536 29.886 30.300 0.203 0.000 0.895 155 R HN 0.567 nan 8.270 nan 0.000 0.465 156 W N 0.000 121.337 121.300 0.062 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.361 57.345 0.027 0.000 1.226 156 W CB 0.000 29.464 29.460 0.006 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535