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 2wdg_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 0.000 177.590 177.584 0.011 0.000 1.274 2 A CA 0.000 52.043 52.037 0.011 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 R N 0.606 121.112 120.500 0.011 0.000 2.153 3 R HA 0.073 4.413 4.340 0.000 0.000 0.218 3 R C 1.752 178.055 176.300 0.005 0.000 1.072 3 R CA 1.421 57.528 56.100 0.011 0.000 0.990 3 R CB 0.078 30.385 30.300 0.012 0.000 0.889 3 R HN 0.773 nan 8.270 nan 0.000 0.452 4 R N -0.297 120.205 120.500 0.003 0.000 1.654 4 R HA 0.192 4.532 4.340 0.000 0.000 0.124 4 R C 0.107 176.406 176.300 -0.002 0.000 1.833 4 R CA -0.285 55.816 56.100 0.001 0.000 1.809 4 R CB -0.185 30.116 30.300 0.001 0.000 1.113 4 R HN -0.117 nan 8.270 nan 0.000 0.531 5 R N 1.623 122.121 120.500 -0.002 0.000 2.594 5 R HA 0.087 4.427 4.340 0.000 0.000 0.272 5 R C 0.608 176.905 176.300 -0.005 0.000 1.074 5 R CA 0.210 56.308 56.100 -0.004 0.000 1.105 5 R CB 0.244 30.542 30.300 -0.003 0.000 1.008 5 R HN 0.243 nan 8.270 nan 0.000 0.472 6 R N 2.306 122.802 120.500 -0.008 0.000 2.500 6 R HA 0.014 4.354 4.340 0.000 0.000 0.212 6 R C -0.214 176.082 176.300 -0.007 0.000 1.330 6 R CA 0.712 56.806 56.100 -0.010 0.000 1.262 6 R CB -0.881 29.411 30.300 -0.014 0.000 0.998 6 R HN 0.786 nan 8.270 nan 0.000 0.484 7 A N 0.275 123.092 122.820 -0.004 0.000 6.484 7 A HA -0.268 4.052 4.320 0.000 0.000 0.261 7 A C -0.574 177.008 177.584 -0.003 0.000 2.084 7 A CA 1.131 53.166 52.037 -0.002 0.000 0.721 7 A CB -0.390 18.609 19.000 -0.002 0.000 1.059 7 A HN 0.614 nan 8.150 nan 0.000 0.382 8 E N -1.817 118.382 120.200 -0.002 0.000 2.321 8 E HA 0.451 4.801 4.350 0.000 0.000 0.281 8 E C -1.252 175.347 176.600 -0.001 0.000 0.910 8 E CA -0.754 55.645 56.400 -0.002 0.000 0.770 8 E CB 2.031 31.730 29.700 -0.001 0.000 1.225 8 E HN 0.770 nan 8.360 nan 0.000 0.417 9 V N 3.430 123.344 119.914 -0.001 0.000 2.403 9 V HA 0.055 4.175 4.120 0.000 0.000 0.265 9 V C 0.882 176.978 176.094 0.003 0.000 1.034 9 V CA 0.107 62.407 62.300 0.000 0.000 1.036 9 V CB -0.299 31.524 31.823 0.000 0.000 1.032 9 V HN 0.591 nan 8.190 nan 0.000 0.478 10 R N 3.433 123.935 120.500 0.002 0.000 2.644 10 R HA -0.038 4.302 4.340 0.000 0.000 0.265 10 R C 0.291 176.595 176.300 0.007 0.000 0.985 10 R CA -0.015 56.088 56.100 0.004 0.000 1.097 10 R CB 0.343 30.644 30.300 0.003 0.000 0.931 10 R HN 0.760 nan 8.270 nan 0.000 0.419 11 Q N 2.877 122.681 119.800 0.008 0.000 2.260 11 Q HA 0.355 4.695 4.340 0.000 0.000 0.242 11 Q C -1.221 174.788 176.000 0.015 0.000 0.932 11 Q CA -0.203 55.607 55.803 0.012 0.000 0.891 11 Q CB 1.252 29.996 28.738 0.011 0.000 1.222 11 Q HN 0.567 nan 8.270 nan 0.000 0.453 12 L N 2.725 123.960 121.223 0.020 0.000 2.322 12 L HA 0.448 4.788 4.340 0.000 0.000 0.281 12 L C -0.251 176.634 176.870 0.026 0.000 1.014 12 L CA -0.706 54.149 54.840 0.025 0.000 0.815 12 L CB 1.873 43.952 42.059 0.034 0.000 1.247 12 L HN 0.627 nan 8.230 nan 0.000 0.421 13 Q N 4.710 124.525 119.800 0.024 0.000 2.322 13 Q HA 0.327 4.667 4.340 0.000 0.000 0.256 13 Q C -2.236 173.783 176.000 0.032 0.000 0.960 13 Q CA -1.656 54.162 55.803 0.025 0.000 0.934 13 Q CB 1.276 30.026 28.738 0.019 0.000 1.200 13 Q HN 0.293 nan 8.270 nan 0.000 0.435 14 P HA -0.202 nan 4.420 nan 0.000 0.272 14 P C -0.636 176.692 177.300 0.046 0.000 1.194 14 P CA 0.272 63.397 63.100 0.042 0.000 0.777 14 P CB 0.475 32.198 31.700 0.038 0.000 0.814 15 D N 0.157 120.592 120.400 0.057 0.000 2.363 15 D HA 0.033 4.673 4.640 0.000 0.000 0.240 15 D C 0.871 177.212 176.300 0.067 0.000 1.236 15 D CA 0.249 54.292 54.000 0.072 0.000 0.927 15 D CB 0.416 41.270 40.800 0.088 0.000 1.150 15 D HN 0.201 nan 8.370 nan 0.000 0.458 16 L N 0.978 122.248 121.223 0.080 0.000 2.701 16 L HA 0.114 4.454 4.340 0.000 0.000 0.238 16 L C 1.533 178.412 176.870 0.016 0.000 1.106 16 L CA -0.147 54.721 54.840 0.046 0.000 0.898 16 L CB 0.483 42.572 42.059 0.050 0.000 1.188 16 L HN 0.219 nan 8.230 nan 0.000 0.508 17 V N -1.729 118.201 119.914 0.026 0.000 2.743 17 V HA -0.037 4.083 4.120 0.000 0.000 0.237 17 V C 1.491 177.548 176.094 -0.061 0.000 1.113 17 V CA 0.857 63.104 62.300 -0.088 0.000 1.141 17 V CB -0.082 31.551 31.823 -0.318 0.000 0.873 17 V HN 0.208 nan 8.190 nan 0.000 0.486 18 Y N 1.016 121.215 120.300 -0.168 0.000 2.462 18 Y HA 0.473 5.023 4.550 0.000 0.000 0.261 18 Y C 1.887 177.752 175.900 -0.057 0.000 1.146 18 Y CA -0.020 58.011 58.100 -0.115 0.000 1.283 18 Y CB -0.356 38.035 38.460 -0.115 0.000 1.090 18 Y HN 0.348 nan 8.280 nan 0.000 0.526 19 G N 1.447 110.314 108.800 0.113 0.000 2.338 19 G HA2 -0.279 3.681 3.960 0.000 0.000 0.296 19 G HA3 -0.279 3.681 3.960 0.000 0.000 0.296 19 G C -0.466 174.482 174.900 0.081 0.000 1.040 19 G CA 0.617 45.758 45.100 0.069 0.000 1.004 19 G HN 0.338 nan 8.290 nan 0.000 0.509 20 D N -0.681 119.773 120.400 0.091 0.000 2.375 20 D HA 0.449 5.089 4.640 0.000 0.000 0.247 20 D C 1.723 178.063 176.300 0.067 0.000 1.061 20 D CA 0.017 54.065 54.000 0.079 0.000 0.834 20 D CB 1.966 42.811 40.800 0.074 0.000 1.247 20 D HN 0.373 nan 8.370 nan 0.000 0.489 21 V N 2.963 122.920 119.914 0.071 0.000 2.307 21 V HA -0.140 3.980 4.120 0.000 0.000 0.245 21 V C 2.330 178.480 176.094 0.094 0.000 1.045 21 V CA 0.896 63.238 62.300 0.070 0.000 1.024 21 V CB -0.856 31.004 31.823 0.062 0.000 0.651 21 V HN 0.519 nan 8.190 nan 0.000 0.449 22 L N 0.297 121.592 121.223 0.120 0.000 2.187 22 L HA -0.056 4.284 4.340 0.000 0.000 0.213 22 L C 2.401 179.396 176.870 0.209 0.000 1.100 22 L CA 1.825 56.778 54.840 0.187 0.000 0.765 22 L CB -0.554 41.656 42.059 0.251 0.000 0.904 22 L HN 0.180 nan 8.230 nan 0.000 0.437 23 V N -0.396 119.574 119.914 0.093 0.000 2.358 23 V HA -0.267 3.853 4.120 0.000 0.000 0.246 23 V C 2.619 178.833 176.094 0.199 0.000 1.047 23 V CA 2.055 64.395 62.300 0.068 0.000 1.035 23 V CB -1.026 30.747 31.823 -0.083 0.000 0.658 23 V HN 0.748 nan 8.190 nan 0.000 0.452 24 T N -1.051 113.574 114.554 0.119 0.000 2.821 24 T HA -0.092 4.258 4.350 0.000 0.000 0.267 24 T C 1.963 176.721 174.700 0.097 0.000 1.046 24 T CA 1.264 63.418 62.100 0.090 0.000 1.139 24 T CB -0.483 68.418 68.868 0.055 0.000 0.871 24 T HN 0.448 nan 8.240 nan 0.000 0.454 25 A N 1.145 124.042 122.820 0.128 0.000 1.940 25 A HA 0.048 4.368 4.320 0.000 0.000 0.219 25 A C 2.007 179.691 177.584 0.166 0.000 1.176 25 A CA 1.475 53.587 52.037 0.125 0.000 0.631 25 A CB -1.068 18.014 19.000 0.137 0.000 0.814 25 A HN 0.531 nan 8.150 nan 0.000 0.446 26 F N 0.369 120.375 119.950 0.092 0.000 2.367 26 F HA 0.034 4.561 4.527 0.000 0.000 0.298 26 F C 1.795 177.586 175.800 -0.015 0.000 1.094 26 F CA 0.737 58.777 58.000 0.067 0.000 1.409 26 F CB -0.135 38.963 39.000 0.163 0.000 1.064 26 F HN 0.172 nan 8.300 nan 0.000 0.528 27 I N 0.244 120.759 120.570 -0.093 0.000 2.233 27 I HA -0.297 3.873 4.170 0.000 0.000 0.243 27 I C 2.046 178.053 176.117 -0.183 0.000 1.093 27 I CA 0.980 62.171 61.300 -0.182 0.000 1.380 27 I CB -0.679 37.310 38.000 -0.017 0.000 1.067 27 I HN 0.114 nan 8.210 nan 0.000 0.413 28 N N 1.295 119.941 118.700 -0.089 0.000 2.137 28 N HA -0.182 4.558 4.740 0.000 0.000 0.190 28 N C 1.504 176.953 175.510 -0.101 0.000 1.017 28 N CA 1.206 54.213 53.050 -0.071 0.000 0.859 28 N CB -0.269 38.202 38.487 -0.027 0.000 1.002 28 N HN 0.274 nan 8.380 nan 0.000 0.428 29 K N 0.786 121.106 120.400 -0.133 0.000 2.555 29 K HA 0.086 4.406 4.320 0.000 0.000 0.193 29 K C 1.397 177.881 176.600 -0.194 0.000 1.032 29 K CA 0.161 56.369 56.287 -0.132 0.000 1.004 29 K CB 0.192 32.639 32.500 -0.088 0.000 0.804 29 K HN 0.296 nan 8.250 nan 0.000 0.496 30 I N -0.741 119.676 120.570 -0.254 0.000 3.616 30 I HA 0.104 4.274 4.170 0.000 0.000 0.296 30 I C 1.088 177.117 176.117 -0.146 0.000 1.226 30 I CA -0.071 61.082 61.300 -0.245 0.000 1.394 30 I CB -0.639 37.154 38.000 -0.346 0.000 1.171 30 I HN 0.093 nan 8.210 nan 0.000 0.442 31 M N 3.321 122.846 119.600 -0.124 0.000 2.751 31 M HA -0.117 4.363 4.480 0.000 0.000 0.374 31 M C 0.564 176.826 176.300 -0.063 0.000 1.801 31 M CA 0.604 55.854 55.300 -0.082 0.000 1.188 31 M CB -0.184 32.375 32.600 -0.067 0.000 2.134 31 M HN 0.073 nan 8.290 nan 0.000 0.470 32 R N 5.064 125.531 120.500 -0.055 0.000 3.070 32 R HA 0.129 4.469 4.340 0.000 0.000 0.252 32 R C -1.005 175.277 176.300 -0.031 0.000 1.370 32 R CA 0.071 56.147 56.100 -0.041 0.000 1.482 32 R CB 0.029 30.306 30.300 -0.039 0.000 1.220 32 R HN 0.794 nan 8.270 nan 0.000 0.622 33 D N 2.066 122.450 120.400 -0.027 0.000 3.143 33 D HA -0.091 4.549 4.640 0.000 0.000 0.198 33 D C 0.414 176.702 176.300 -0.020 0.000 0.998 33 D CA 0.880 54.867 54.000 -0.021 0.000 0.900 33 D CB -1.190 39.600 40.800 -0.018 0.000 1.042 33 D HN 0.768 nan 8.370 nan 0.000 0.453 34 G N 0.928 109.714 108.800 -0.024 0.000 2.153 34 G HA2 -0.371 3.589 3.960 0.000 0.000 0.252 34 G HA3 -0.371 3.589 3.960 0.000 0.000 0.252 34 G C 0.306 175.192 174.900 -0.023 0.000 0.994 34 G CA 0.650 45.737 45.100 -0.022 0.000 0.698 34 G HN 0.388 nan 8.290 nan 0.000 0.521 35 K N 0.336 120.720 120.400 -0.028 0.000 2.518 35 K HA 0.280 4.600 4.320 0.000 0.000 0.244 35 K C 1.534 178.113 176.600 -0.036 0.000 1.232 35 K CA -0.150 56.120 56.287 -0.027 0.000 1.189 35 K CB 0.632 33.116 32.500 -0.026 0.000 1.737 35 K HN 0.300 nan 8.250 nan 0.000 0.333 36 K N 1.251 121.631 120.400 -0.034 0.000 2.103 36 K HA -0.199 4.121 4.320 0.000 0.000 0.207 36 K C 1.502 178.076 176.600 -0.043 0.000 1.048 36 K CA 1.472 57.734 56.287 -0.042 0.000 0.930 36 K CB 0.086 32.567 32.500 -0.031 0.000 0.716 36 K HN 0.191 nan 8.250 nan 0.000 0.444 37 N N 0.588 119.271 118.700 -0.028 0.000 2.609 37 N HA -0.126 4.614 4.740 0.000 0.000 0.190 37 N C 1.134 176.629 175.510 -0.025 0.000 1.157 37 N CA 0.370 53.407 53.050 -0.021 0.000 0.918 37 N CB 0.138 38.620 38.487 -0.008 0.000 0.978 37 N HN 0.191 nan 8.380 nan 0.000 0.448 38 L N -1.169 120.033 121.223 -0.035 0.000 2.537 38 L HA 0.505 4.845 4.340 0.000 0.000 0.224 38 L C 1.785 178.623 176.870 -0.053 0.000 1.065 38 L CA 0.715 55.535 54.840 -0.034 0.000 0.860 38 L CB -0.564 41.478 42.059 -0.030 0.000 1.086 38 L HN 0.038 nan 8.230 nan 0.000 0.482 39 A N -0.117 122.659 122.820 -0.074 0.000 1.930 39 A HA 0.148 4.468 4.320 0.000 0.000 0.215 39 A C 2.388 179.896 177.584 -0.126 0.000 1.176 39 A CA 1.202 53.176 52.037 -0.105 0.000 0.632 39 A CB -0.898 18.029 19.000 -0.122 0.000 0.819 39 A HN 0.464 nan 8.150 nan 0.000 0.445 40 A N 0.226 122.957 122.820 -0.148 0.000 1.917 40 A HA -0.210 4.110 4.320 0.000 0.000 0.219 40 A C 2.237 179.628 177.584 -0.322 0.000 1.182 40 A CA 1.683 53.545 52.037 -0.291 0.000 0.633 40 A CB -0.478 18.418 19.000 -0.174 0.000 0.819 40 A HN 0.566 nan 8.150 nan 0.000 0.448 41 R N -0.502 119.932 120.500 -0.110 0.000 2.126 41 R HA -0.106 4.234 4.340 0.000 0.000 0.224 41 R C 2.074 178.379 176.300 0.009 0.000 1.128 41 R CA 1.772 57.862 56.100 -0.016 0.000 0.895 41 R CB -0.798 29.507 30.300 0.009 0.000 0.817 41 R HN 0.581 nan 8.270 nan 0.000 0.435 42 I N 0.519 121.091 120.570 0.004 0.000 2.191 42 I HA -0.394 3.776 4.170 0.000 0.000 0.248 42 I C 2.420 178.603 176.117 0.111 0.000 1.061 42 I CA 1.490 62.808 61.300 0.030 0.000 1.329 42 I CB -0.600 37.388 38.000 -0.019 0.000 1.024 42 I HN 0.174 nan 8.210 nan 0.000 0.423 43 F N 1.602 121.466 119.950 -0.142 0.000 2.031 43 F HA -0.234 4.293 4.527 0.000 0.000 0.295 43 F C 2.566 178.385 175.800 0.033 0.000 1.133 43 F CA 1.388 59.324 58.000 -0.106 0.000 1.188 43 F CB -1.228 37.557 39.000 -0.359 0.000 0.974 43 F HN 0.017 nan 8.300 nan 0.000 0.473 44 Y N -0.218 120.222 120.300 0.234 0.000 2.163 44 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 44 Y C 2.500 178.476 175.900 0.127 0.000 1.136 44 Y CA 0.584 58.732 58.100 0.081 0.000 1.147 44 Y CB -0.702 37.745 38.460 -0.022 0.000 0.987 44 Y HN 0.079 nan 8.280 nan 0.000 0.509 45 D N 0.719 121.274 120.400 0.259 0.000 2.292 45 D HA -0.216 4.424 4.640 0.000 0.000 0.205 45 D C 1.859 178.250 176.300 0.151 0.000 0.994 45 D CA 1.370 55.466 54.000 0.161 0.000 0.897 45 D CB -0.052 40.810 40.800 0.103 0.000 0.907 45 D HN 0.373 nan 8.370 nan 0.000 0.467 46 A N -0.923 122.017 122.820 0.199 0.000 1.956 46 A HA 0.011 4.331 4.320 0.000 0.000 0.212 46 A C 2.530 180.237 177.584 0.204 0.000 1.188 46 A CA 0.628 52.768 52.037 0.172 0.000 0.675 46 A CB -0.591 18.513 19.000 0.172 0.000 0.845 46 A HN 0.409 nan 8.150 nan 0.000 0.455 47 C N 0.420 119.891 119.300 0.284 0.000 2.409 47 C HA -0.070 4.390 4.460 0.000 0.000 0.284 47 C C 2.163 177.261 174.990 0.180 0.000 1.354 47 C CA 1.049 60.224 59.018 0.263 0.000 1.787 47 C CB -1.155 26.772 27.740 0.313 0.000 1.900 47 C HN 0.490 nan 8.230 nan 0.000 0.520 48 K N 0.465 120.957 120.400 0.154 0.000 2.611 48 K HA 0.083 4.403 4.320 0.000 0.000 0.193 48 K C 0.935 177.595 176.600 0.101 0.000 1.026 48 K CA 0.443 56.795 56.287 0.108 0.000 1.063 48 K CB 0.051 32.606 32.500 0.092 0.000 0.839 48 K HN 0.515 nan 8.250 nan 0.000 0.505 49 I N -0.211 120.431 120.570 0.120 0.000 4.456 49 I HA -0.023 4.147 4.170 0.000 0.000 0.329 49 I C 1.337 177.532 176.117 0.130 0.000 1.313 49 I CA 0.289 61.661 61.300 0.120 0.000 1.205 49 I CB 0.165 38.236 38.000 0.119 0.000 1.179 49 I HN 0.007 nan 8.210 nan 0.000 0.419 50 I N 0.566 121.218 120.570 0.137 0.000 2.585 50 I HA -0.058 4.112 4.170 0.000 0.000 0.254 50 I C 2.393 178.573 176.117 0.105 0.000 1.129 50 I CA 1.025 62.405 61.300 0.133 0.000 1.455 50 I CB -0.841 37.256 38.000 0.163 0.000 1.111 50 I HN 0.209 nan 8.210 nan 0.000 0.433 51 Q N 0.564 120.422 119.800 0.097 0.000 2.033 51 Q HA -0.091 4.249 4.340 0.000 0.000 0.196 51 Q C 2.025 178.062 176.000 0.061 0.000 0.970 51 Q CA 0.960 56.806 55.803 0.071 0.000 0.828 51 Q CB -0.019 28.755 28.738 0.059 0.000 0.895 51 Q HN 0.404 nan 8.270 nan 0.000 0.440 52 E N 1.697 121.937 120.200 0.067 0.000 1.984 52 E HA -0.129 4.221 4.350 0.000 0.000 0.203 52 E C 1.123 177.759 176.600 0.060 0.000 0.998 52 E CA 0.996 57.432 56.400 0.060 0.000 0.865 52 E CB -0.114 29.625 29.700 0.065 0.000 0.806 52 E HN 0.147 nan 8.360 nan 0.000 0.504 53 K N 0.364 120.809 120.400 0.075 0.000 2.809 53 K HA -0.044 4.276 4.320 0.000 0.000 0.224 53 K C -0.015 176.618 176.600 0.056 0.000 0.946 53 K CA 0.349 56.677 56.287 0.068 0.000 1.059 53 K CB -0.329 32.229 32.500 0.096 0.000 0.877 53 K HN 0.084 nan 8.250 nan 0.000 0.478 54 T N -3.136 111.449 114.554 0.053 0.000 3.542 54 T HA 0.108 4.458 4.350 0.000 0.000 0.433 54 T C 0.706 175.433 174.700 0.046 0.000 1.572 54 T CA -0.205 61.922 62.100 0.045 0.000 1.107 54 T CB 0.412 69.309 68.868 0.048 0.000 1.511 54 T HN 0.152 nan 8.240 nan 0.000 0.456 55 G N 2.628 111.449 108.800 0.036 0.000 2.527 55 G HA2 -0.022 3.938 3.960 0.000 0.000 0.219 55 G HA3 -0.022 3.938 3.960 0.000 0.000 0.219 55 G C 0.664 175.588 174.900 0.040 0.000 1.117 55 G CA 0.515 45.635 45.100 0.033 0.000 0.759 55 G HN 0.803 nan 8.290 nan 0.000 0.556 56 Q N 0.797 120.626 119.800 0.048 0.000 2.450 56 Q HA 0.016 4.356 4.340 0.000 0.000 0.294 56 Q C 0.168 176.209 176.000 0.069 0.000 1.129 56 Q CA 0.710 56.548 55.803 0.057 0.000 0.970 56 Q CB 0.223 29.000 28.738 0.066 0.000 1.294 56 Q HN 0.764 nan 8.270 nan 0.000 0.453 57 E N 0.896 121.142 120.200 0.077 0.000 2.073 57 E HA 0.286 4.636 4.350 0.000 0.000 0.269 57 E C -2.287 174.398 176.600 0.141 0.000 0.917 57 E CA -1.975 54.479 56.400 0.090 0.000 0.757 57 E CB 1.060 30.800 29.700 0.067 0.000 1.111 57 E HN 0.147 nan 8.360 nan 0.000 0.410 58 P HA -0.378 nan 4.420 nan 0.000 0.221 58 P C 1.372 178.840 177.300 0.280 0.000 0.967 58 P CA 1.609 64.860 63.100 0.252 0.000 1.038 58 P CB 0.039 31.937 31.700 0.330 0.000 0.731 59 L N -1.099 120.344 121.223 0.366 0.000 1.991 59 L HA -0.316 4.024 4.340 0.000 0.000 0.221 59 L C 2.372 179.395 176.870 0.255 0.000 1.079 59 L CA 2.325 57.354 54.840 0.315 0.000 0.778 59 L CB -0.614 41.676 42.059 0.384 0.000 0.893 59 L HN -0.164 nan 8.230 nan 0.000 0.437 60 K N -0.598 119.917 120.400 0.191 0.000 2.103 60 K HA -0.155 4.165 4.320 0.000 0.000 0.207 60 K C 1.705 178.380 176.600 0.125 0.000 1.048 60 K CA 1.938 58.308 56.287 0.139 0.000 0.930 60 K CB -0.464 32.095 32.500 0.099 0.000 0.716 60 K HN 0.397 nan 8.250 nan 0.000 0.444 61 V N 0.588 120.585 119.914 0.139 0.000 2.407 61 V HA -0.213 3.907 4.120 0.000 0.000 0.248 61 V C 2.011 178.160 176.094 0.092 0.000 1.055 61 V CA 1.904 64.266 62.300 0.105 0.000 1.049 61 V CB -0.658 31.237 31.823 0.120 0.000 0.662 61 V HN 0.266 nan 8.190 nan 0.000 0.455 62 F N 1.621 121.564 119.950 -0.012 0.000 2.039 62 F HA -0.151 4.376 4.527 0.000 0.000 0.294 62 F C 2.494 178.246 175.800 -0.079 0.000 1.130 62 F CA 2.298 60.243 58.000 -0.091 0.000 1.189 62 F CB -0.334 38.625 39.000 -0.069 0.000 0.983 62 F HN -0.027 nan 8.300 nan 0.000 0.471 63 K N 0.463 120.958 120.400 0.159 0.000 2.218 63 K HA -0.265 4.056 4.320 0.000 0.000 0.205 63 K C 1.991 178.554 176.600 -0.062 0.000 1.046 63 K CA 1.681 57.991 56.287 0.038 0.000 0.933 63 K CB -0.462 32.118 32.500 0.134 0.000 0.728 63 K HN 0.405 nan 8.250 nan 0.000 0.454 64 Q N -0.642 119.132 119.800 -0.043 0.000 2.245 64 Q HA 0.161 4.501 4.340 0.000 0.000 0.201 64 Q C 1.619 177.560 176.000 -0.098 0.000 0.955 64 Q CA 1.449 57.224 55.803 -0.047 0.000 0.870 64 Q CB -0.222 28.510 28.738 -0.010 0.000 0.945 64 Q HN 0.296 nan 8.270 nan 0.000 0.461 65 A N -0.686 122.031 122.820 -0.171 0.000 2.067 65 A HA 0.017 4.337 4.320 0.000 0.000 0.217 65 A C 2.063 179.501 177.584 -0.244 0.000 1.156 65 A CA 1.070 52.984 52.037 -0.204 0.000 0.683 65 A CB -0.286 18.558 19.000 -0.259 0.000 0.808 65 A HN 0.248 nan 8.150 nan 0.000 0.455 66 V N -0.415 119.308 119.914 -0.319 0.000 2.488 66 V HA -0.142 3.978 4.120 0.000 0.000 0.246 66 V C 2.483 178.501 176.094 -0.127 0.000 1.046 66 V CA 2.136 64.275 62.300 -0.268 0.000 1.053 66 V CB -0.304 31.328 31.823 -0.320 0.000 0.679 66 V HN 0.608 nan 8.190 nan 0.000 0.458 67 E N 0.656 120.797 120.200 -0.098 0.000 2.150 67 E HA -0.139 4.211 4.350 0.000 0.000 0.193 67 E C 1.935 178.519 176.600 -0.027 0.000 0.985 67 E CA 0.883 57.255 56.400 -0.047 0.000 0.814 67 E CB -0.231 29.448 29.700 -0.034 0.000 0.752 67 E HN 0.513 nan 8.360 nan 0.000 0.466 68 N N -0.643 118.033 118.700 -0.040 0.000 2.550 68 N HA -0.064 4.676 4.740 0.000 0.000 0.186 68 N C 0.832 176.347 175.510 0.009 0.000 1.110 68 N CA 0.552 53.590 53.050 -0.019 0.000 0.912 68 N CB 0.682 39.149 38.487 -0.033 0.000 0.968 68 N HN 0.096 nan 8.380 nan 0.000 0.448 69 V N 0.150 120.077 119.914 0.021 0.000 3.484 69 V HA 0.068 4.188 4.120 0.000 0.000 0.252 69 V C 0.562 176.763 176.094 0.178 0.000 1.282 69 V CA -0.021 62.349 62.300 0.117 0.000 1.104 69 V CB 0.515 32.414 31.823 0.127 0.000 0.868 69 V HN 0.033 nan 8.190 nan 0.000 0.457 70 K N 3.649 124.088 120.400 0.066 0.000 2.405 70 K HA 0.034 4.354 4.320 0.000 0.000 0.276 70 K C -2.331 174.333 176.600 0.107 0.000 1.099 70 K CA -0.643 55.670 56.287 0.044 0.000 1.120 70 K CB 0.203 32.701 32.500 -0.003 0.000 0.877 70 K HN 0.293 nan 8.250 nan 0.000 0.472 71 P HA 0.040 nan 4.420 nan 0.000 0.276 71 P C -0.037 177.330 177.300 0.111 0.000 1.264 71 P CA -0.177 63.051 63.100 0.214 0.000 0.769 71 P CB 1.388 33.334 31.700 0.409 0.000 0.840 72 R N 4.740 125.291 120.500 0.085 0.000 2.103 72 R HA 0.005 4.345 4.340 0.000 0.000 0.242 72 R C 0.601 176.937 176.300 0.060 0.000 1.142 72 R CA 1.809 57.943 56.100 0.057 0.000 0.960 72 R CB -0.215 30.113 30.300 0.046 0.000 0.858 72 R HN 0.534 nan 8.270 nan 0.000 0.439 73 M N -0.396 119.250 119.600 0.076 0.000 2.414 73 M HA 0.201 4.681 4.480 0.000 0.000 0.287 73 M C -1.437 174.921 176.300 0.097 0.000 1.181 73 M CA -0.721 54.626 55.300 0.077 0.000 0.933 73 M CB 2.861 35.500 32.600 0.064 0.000 1.732 73 M HN 0.187 nan 8.290 nan 0.000 0.486 74 E N 1.172 121.434 120.200 0.103 0.000 2.370 74 E HA 0.774 5.124 4.350 0.000 0.000 0.259 74 E C -1.105 175.555 176.600 0.101 0.000 0.947 74 E CA -1.061 55.408 56.400 0.114 0.000 0.809 74 E CB 2.063 31.847 29.700 0.140 0.000 1.300 74 E HN 0.433 nan 8.360 nan 0.000 0.419 75 V N -0.786 119.184 119.914 0.092 0.000 2.313 75 V HA 0.526 4.646 4.120 0.000 0.000 0.278 75 V C -0.470 175.670 176.094 0.076 0.000 1.017 75 V CA -0.942 61.406 62.300 0.080 0.000 0.823 75 V CB 0.545 32.398 31.823 0.049 0.000 1.010 75 V HN 0.564 nan 8.190 nan 0.000 0.443 76 R N 3.341 123.904 120.500 0.106 0.000 2.216 76 R HA 0.452 4.792 4.340 0.000 0.000 0.332 76 R C 0.784 177.075 176.300 -0.016 0.000 1.056 76 R CA -0.110 56.044 56.100 0.090 0.000 0.901 76 R CB 1.545 31.983 30.300 0.230 0.000 1.039 76 R HN 0.880 nan 8.270 nan 0.000 0.456 77 S N 1.874 117.530 115.700 -0.074 0.000 2.737 77 S HA 0.056 4.526 4.470 0.000 0.000 0.249 77 S C 0.208 174.635 174.600 -0.289 0.000 1.415 77 S CA 0.434 58.551 58.200 -0.138 0.000 0.967 77 S CB 0.482 63.607 63.200 -0.125 0.000 0.937 77 S HN 0.639 nan 8.310 nan 0.000 0.574 78 R N 0.243 120.577 120.500 -0.277 0.000 2.825 78 R HA 0.372 4.712 4.340 0.000 0.000 0.274 78 R C -2.111 174.020 176.300 -0.282 0.000 1.026 78 R CA -0.563 55.312 56.100 -0.373 0.000 0.867 78 R CB 0.488 30.570 30.300 -0.363 0.000 1.268 78 R HN 0.546 nan 8.270 nan 0.000 0.491 79 R N 2.863 123.190 120.500 -0.288 0.000 2.343 79 R HA 0.503 4.843 4.340 0.000 0.000 0.320 79 R C -0.583 175.567 176.300 -0.249 0.000 0.956 79 R CA -0.279 55.668 56.100 -0.254 0.000 0.836 79 R CB 1.541 31.721 30.300 -0.200 0.000 1.151 79 R HN 0.544 nan 8.270 nan 0.000 0.450 80 V N 1.398 121.129 119.914 -0.304 0.000 3.570 80 V HA 0.292 4.412 4.120 0.000 0.000 0.257 80 V C 0.636 176.618 176.094 -0.186 0.000 1.272 80 V CA 0.460 62.603 62.300 -0.261 0.000 1.079 80 V CB 0.491 32.139 31.823 -0.291 0.000 0.829 80 V HN 0.958 nan 8.190 nan 0.000 0.454 81 G N -0.099 108.579 108.800 -0.204 0.000 3.017 81 G HA2 0.440 4.400 3.960 0.000 0.000 0.680 81 G HA3 0.440 4.400 3.960 0.000 0.000 0.680 81 G C 0.554 175.384 174.900 -0.116 0.000 1.179 81 G CA -0.160 44.863 45.100 -0.129 0.000 1.142 81 G HN 1.343 nan 8.290 nan 0.000 0.489 82 G N -0.653 108.075 108.800 -0.120 0.000 2.255 82 G HA2 0.524 4.484 3.960 0.000 0.000 0.196 82 G HA3 0.524 4.484 3.960 0.000 0.000 0.196 82 G C 0.637 175.467 174.900 -0.118 0.000 0.998 82 G CA 1.217 46.270 45.100 -0.079 0.000 0.656 82 G HN 2.964 nan 8.290 nan 0.000 0.490 83 A N -0.660 122.006 122.820 -0.257 0.000 2.581 83 A HA 0.623 4.943 4.320 0.000 0.000 0.294 83 A C -1.244 176.021 177.584 -0.532 0.000 1.035 83 A CA -0.271 51.563 52.037 -0.339 0.000 0.684 83 A CB 0.337 19.159 19.000 -0.296 0.000 1.282 83 A HN 0.431 nan 8.150 nan 0.000 0.417 84 N N 1.775 120.261 118.700 -0.357 0.000 3.114 84 N HA 0.245 4.985 4.740 0.000 0.000 0.289 84 N C -0.912 174.475 175.510 -0.205 0.000 1.519 84 N CA 0.058 52.926 53.050 -0.303 0.000 1.026 84 N CB 0.076 38.449 38.487 -0.190 0.000 1.306 84 N HN 0.669 nan 8.380 nan 0.000 0.495 85 Y N 0.901 121.107 120.300 -0.156 0.000 3.059 85 Y HA -0.192 4.358 4.550 0.000 0.000 0.343 85 Y C 1.334 177.085 175.900 -0.248 0.000 1.273 85 Y CA 0.042 57.969 58.100 -0.288 0.000 1.572 85 Y CB 0.415 38.720 38.460 -0.258 0.000 1.228 85 Y HN 0.163 nan 8.280 nan 0.000 0.610 86 Q N 2.953 122.685 119.800 -0.114 0.000 3.006 86 Q HA 0.203 4.543 4.340 0.000 0.000 0.260 86 Q C -0.594 175.373 176.000 -0.055 0.000 1.356 86 Q CA -0.478 55.277 55.803 -0.079 0.000 1.070 86 Q CB 0.241 28.936 28.738 -0.071 0.000 1.507 86 Q HN 0.403 nan 8.270 nan 0.000 0.568 87 V N 3.799 123.715 119.914 0.005 0.000 2.763 87 V HA 0.087 4.207 4.120 0.000 0.000 0.306 87 V C -1.609 174.547 176.094 0.104 0.000 1.059 87 V CA -0.621 61.732 62.300 0.088 0.000 1.138 87 V CB 0.265 32.188 31.823 0.167 0.000 0.940 87 V HN 0.526 nan 8.190 nan 0.000 0.489 88 P HA 0.730 nan 4.420 nan 0.000 0.289 88 P C -1.135 176.244 177.300 0.131 0.000 1.302 88 P CA -0.860 62.307 63.100 0.111 0.000 0.923 88 P CB 2.315 34.069 31.700 0.090 0.000 1.238 89 M N -2.547 117.122 119.600 0.114 0.000 3.122 89 M HA 0.363 4.843 4.480 0.000 0.000 0.267 89 M C -1.359 174.988 176.300 0.079 0.000 0.971 89 M CA -0.903 54.458 55.300 0.101 0.000 0.788 89 M CB 1.212 33.887 32.600 0.125 0.000 1.611 89 M HN 0.082 nan 8.290 nan 0.000 0.560 90 E N 1.073 121.307 120.200 0.057 0.000 2.437 90 E HA 0.338 4.688 4.350 0.000 0.000 0.263 90 E C -0.876 175.749 176.600 0.041 0.000 1.030 90 E CA -0.310 56.115 56.400 0.043 0.000 0.934 90 E CB 1.121 30.837 29.700 0.027 0.000 0.943 90 E HN 0.367 nan 8.360 nan 0.000 0.444 91 V N 2.611 122.546 119.914 0.036 0.000 2.370 91 V HA 0.064 4.184 4.120 0.000 0.000 0.279 91 V C 0.363 176.461 176.094 0.006 0.000 1.029 91 V CA -0.446 61.870 62.300 0.027 0.000 0.870 91 V CB 1.499 33.341 31.823 0.032 0.000 0.984 91 V HN 0.659 nan 8.190 nan 0.000 0.451 92 S N 7.669 123.367 115.700 -0.003 0.000 2.560 92 S HA 0.155 4.625 4.470 0.000 0.000 0.284 92 S C -0.669 173.919 174.600 -0.020 0.000 1.327 92 S CA -0.766 57.427 58.200 -0.012 0.000 1.055 92 S CB 0.963 64.154 63.200 -0.015 0.000 0.868 92 S HN 0.687 nan 8.310 nan 0.000 0.506 93 P HA -0.192 nan 4.420 nan 0.000 0.215 93 P C 1.100 178.382 177.300 -0.029 0.000 1.157 93 P CA 1.396 64.484 63.100 -0.020 0.000 0.874 93 P CB 0.028 31.721 31.700 -0.011 0.000 0.790 94 R N -0.098 120.387 120.500 -0.025 0.000 2.097 94 R HA -0.156 4.184 4.340 0.000 0.000 0.236 94 R C 2.840 179.112 176.300 -0.047 0.000 1.135 94 R CA 1.903 57.986 56.100 -0.028 0.000 0.934 94 R CB -0.912 29.375 30.300 -0.021 0.000 0.846 94 R HN 0.148 nan 8.270 nan 0.000 0.431 95 R N 1.097 121.566 120.500 -0.051 0.000 2.088 95 R HA -0.241 4.099 4.340 0.000 0.000 0.232 95 R C 2.473 178.698 176.300 -0.126 0.000 1.136 95 R CA 2.132 58.186 56.100 -0.076 0.000 0.926 95 R CB -0.340 29.929 30.300 -0.052 0.000 0.837 95 R HN 0.306 nan 8.270 nan 0.000 0.429 96 Q N 0.277 120.016 119.800 -0.102 0.000 2.103 96 Q HA -0.352 3.988 4.340 0.000 0.000 0.213 96 Q C 2.228 178.130 176.000 -0.164 0.000 1.008 96 Q CA 2.586 58.315 55.803 -0.124 0.000 0.879 96 Q CB -0.210 28.493 28.738 -0.059 0.000 0.946 96 Q HN 0.561 nan 8.270 nan 0.000 0.413 97 Q N -0.702 119.032 119.800 -0.110 0.000 2.084 97 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 97 Q C 2.126 178.046 176.000 -0.133 0.000 0.978 97 Q CA 1.774 57.518 55.803 -0.099 0.000 0.844 97 Q CB -0.005 28.705 28.738 -0.048 0.000 0.898 97 Q HN 0.392 nan 8.270 nan 0.000 0.426 98 S N 1.033 116.650 115.700 -0.138 0.000 2.353 98 S HA -0.165 4.305 4.470 0.000 0.000 0.222 98 S C 1.973 176.406 174.600 -0.278 0.000 1.035 98 S CA 1.386 59.496 58.200 -0.149 0.000 1.025 98 S CB -0.415 62.714 63.200 -0.119 0.000 0.902 98 S HN 0.356 nan 8.310 nan 0.000 0.440 99 L N 1.443 122.398 121.223 -0.447 0.000 2.012 99 L HA -0.204 4.136 4.340 0.000 0.000 0.210 99 L C 2.819 179.081 176.870 -1.013 0.000 1.073 99 L CA 1.234 55.519 54.840 -0.925 0.000 0.748 99 L CB -1.063 40.271 42.059 -1.207 0.000 0.891 99 L HN 0.320 nan 8.230 nan 0.000 0.431 100 A N 0.821 123.271 122.820 -0.616 0.000 1.859 100 A HA -0.269 4.051 4.320 0.000 0.000 0.218 100 A C 2.255 179.765 177.584 -0.123 0.000 1.242 100 A CA 2.230 54.110 52.037 -0.262 0.000 0.661 100 A CB -1.173 17.731 19.000 -0.160 0.000 0.842 100 A HN 0.347 nan 8.150 nan 0.000 0.455 101 L N -1.249 119.919 121.223 -0.092 0.000 2.010 101 L HA -0.312 4.028 4.340 0.000 0.000 0.219 101 L C 2.882 179.815 176.870 0.104 0.000 1.077 101 L CA 2.300 57.174 54.840 0.057 0.000 0.773 101 L CB -0.596 41.527 42.059 0.108 0.000 0.892 101 L HN 0.520 nan 8.230 nan 0.000 0.436 102 R N -0.656 119.833 120.500 -0.017 0.000 2.097 102 R HA -0.228 4.112 4.340 0.000 0.000 0.236 102 R C 2.295 178.681 176.300 0.143 0.000 1.135 102 R CA 2.231 58.337 56.100 0.011 0.000 0.934 102 R CB -0.375 29.872 30.300 -0.090 0.000 0.846 102 R HN 0.318 nan 8.270 nan 0.000 0.431 103 W N 0.964 122.281 121.300 0.028 0.000 2.290 103 W HA -0.274 4.386 4.660 0.000 0.000 0.323 103 W C 2.135 178.670 176.519 0.027 0.000 1.260 103 W CA 0.693 58.048 57.345 0.017 0.000 1.266 103 W CB -1.219 28.242 29.460 0.001 0.000 1.149 103 W HN 0.203 nan 8.180 nan 0.000 0.482 104 L N -0.141 121.250 121.223 0.280 0.000 1.976 104 L HA -0.284 4.056 4.340 0.000 0.000 0.223 104 L C 2.325 179.318 176.870 0.204 0.000 1.081 104 L CA 2.190 57.141 54.840 0.185 0.000 0.784 104 L CB -2.007 40.121 42.059 0.116 0.000 0.896 104 L HN -0.080 nan 8.230 nan 0.000 0.438 105 V N -0.345 119.718 119.914 0.249 0.000 2.231 105 V HA -0.367 3.753 4.120 0.000 0.000 0.250 105 V C 2.603 178.752 176.094 0.093 0.000 1.058 105 V CA 2.048 64.437 62.300 0.148 0.000 1.022 105 V CB -0.871 30.974 31.823 0.037 0.000 0.640 105 V HN 0.508 nan 8.190 nan 0.000 0.445 106 Q N -0.001 119.861 119.800 0.103 0.000 2.014 106 Q HA -0.253 4.088 4.340 0.000 0.000 0.207 106 Q C 2.475 178.515 176.000 0.067 0.000 0.993 106 Q CA 2.055 57.907 55.803 0.081 0.000 0.850 106 Q CB -0.630 28.176 28.738 0.113 0.000 0.916 106 Q HN 0.670 nan 8.270 nan 0.000 0.417 107 A N 1.286 124.155 122.820 0.082 0.000 1.896 107 A HA -0.315 4.005 4.320 0.000 0.000 0.220 107 A C 2.331 179.943 177.584 0.047 0.000 1.206 107 A CA 2.291 54.359 52.037 0.051 0.000 0.647 107 A CB -1.257 17.776 19.000 0.056 0.000 0.828 107 A HN 0.475 nan 8.150 nan 0.000 0.455 108 A N -0.087 122.772 122.820 0.064 0.000 1.851 108 A HA -0.232 4.088 4.320 0.000 0.000 0.216 108 A C 1.874 179.479 177.584 0.035 0.000 1.195 108 A CA 1.733 53.803 52.037 0.055 0.000 0.622 108 A CB -0.820 18.224 19.000 0.073 0.000 0.831 108 A HN 0.612 nan 8.150 nan 0.000 0.444 109 N N 0.243 118.961 118.700 0.030 0.000 2.417 109 N HA -0.132 4.608 4.740 0.000 0.000 0.187 109 N C 0.367 175.887 175.510 0.016 0.000 1.027 109 N CA 0.870 53.930 53.050 0.015 0.000 0.891 109 N CB -0.193 38.300 38.487 0.010 0.000 0.956 109 N HN 0.647 nan 8.380 nan 0.000 0.442 110 Q N 0.558 120.370 119.800 0.020 0.000 3.035 110 Q HA 0.298 4.638 4.340 0.000 0.000 0.354 110 Q C -0.391 175.619 176.000 0.017 0.000 1.247 110 Q CA -0.002 55.809 55.803 0.015 0.000 1.068 110 Q CB 0.658 29.402 28.738 0.011 0.000 1.424 110 Q HN 0.118 nan 8.270 nan 0.000 0.486 111 R N 0.230 120.741 120.500 0.020 0.000 2.774 111 R HA 0.290 4.630 4.340 0.000 0.000 0.272 111 R C -1.920 174.395 176.300 0.024 0.000 1.000 111 R CA -1.435 54.681 56.100 0.027 0.000 0.906 111 R CB 1.499 31.823 30.300 0.039 0.000 1.227 111 R HN 0.031 nan 8.270 nan 0.000 0.468 112 P HA -0.038 nan 4.420 nan 0.000 0.236 112 P C -0.792 176.524 177.300 0.027 0.000 1.177 112 P CA 0.539 63.654 63.100 0.026 0.000 0.773 112 P CB 0.342 32.059 31.700 0.029 0.000 0.878 113 E N 1.554 121.773 120.200 0.032 0.000 2.558 113 E HA -0.079 4.271 4.350 0.000 0.000 0.255 113 E C 1.160 177.762 176.600 0.003 0.000 0.968 113 E CA 0.278 56.688 56.400 0.017 0.000 0.939 113 E CB 0.438 30.128 29.700 -0.017 0.000 0.921 113 E HN 0.318 nan 8.360 nan 0.000 0.477 114 R N 2.555 123.058 120.500 0.005 0.000 2.115 114 R HA -0.042 4.298 4.340 0.000 0.000 0.226 114 R C 0.479 176.777 176.300 -0.005 0.000 1.100 114 R CA 0.775 56.877 56.100 0.002 0.000 0.980 114 R CB -0.089 30.215 30.300 0.007 0.000 0.875 114 R HN 0.288 nan 8.270 nan 0.000 0.445 115 R N 0.926 121.418 120.500 -0.013 0.000 2.278 115 R HA 0.321 4.661 4.340 0.000 0.000 0.322 115 R C 0.844 177.127 176.300 -0.028 0.000 1.058 115 R CA -0.019 56.072 56.100 -0.016 0.000 0.991 115 R CB 1.300 31.592 30.300 -0.013 0.000 1.140 115 R HN 0.056 nan 8.270 nan 0.000 0.518 116 A N 2.865 125.673 122.820 -0.021 0.000 2.030 116 A HA -0.380 3.940 4.320 0.000 0.000 0.226 116 A C 2.154 179.724 177.584 -0.023 0.000 1.282 116 A CA 2.588 54.611 52.037 -0.022 0.000 0.691 116 A CB -0.529 18.459 19.000 -0.021 0.000 0.829 116 A HN 0.791 nan 8.150 nan 0.000 0.497 117 A N -0.528 122.282 122.820 -0.017 0.000 1.873 117 A HA 0.051 4.371 4.320 0.000 0.000 0.215 117 A C 2.361 179.923 177.584 -0.037 0.000 1.186 117 A CA 2.309 54.347 52.037 0.001 0.000 0.616 117 A CB -1.288 17.727 19.000 0.026 0.000 0.823 117 A HN 1.327 nan 8.150 nan 0.000 0.442 118 V N -1.126 118.726 119.914 -0.104 0.000 2.490 118 V HA -0.278 3.842 4.120 0.000 0.000 0.250 118 V C 2.219 178.076 176.094 -0.395 0.000 1.061 118 V CA 2.008 64.136 62.300 -0.287 0.000 1.064 118 V CB -1.122 30.508 31.823 -0.322 0.000 0.670 118 V HN 0.557 nan 8.190 nan 0.000 0.461 119 R N 0.598 120.986 120.500 -0.187 0.000 2.070 119 R HA -0.051 4.289 4.340 0.000 0.000 0.233 119 R C 2.443 178.734 176.300 -0.015 0.000 1.137 119 R CA 1.948 57.996 56.100 -0.087 0.000 0.945 119 R CB -0.739 29.545 30.300 -0.026 0.000 0.845 119 R HN 0.443 nan 8.270 nan 0.000 0.430 120 I N 1.452 122.031 120.570 0.015 0.000 2.194 120 I HA -0.256 3.914 4.170 0.000 0.000 0.246 120 I C 2.617 178.785 176.117 0.084 0.000 1.093 120 I CA 1.512 62.865 61.300 0.088 0.000 1.355 120 I CB -1.597 36.476 38.000 0.122 0.000 1.046 120 I HN 0.169 nan 8.210 nan 0.000 0.413 121 A N 0.925 123.776 122.820 0.052 0.000 1.828 121 A HA -0.225 4.095 4.320 0.000 0.000 0.215 121 A C 2.229 179.913 177.584 0.168 0.000 1.203 121 A CA 1.691 53.788 52.037 0.101 0.000 0.614 121 A CB -1.508 17.542 19.000 0.083 0.000 0.844 121 A HN 0.505 nan 8.150 nan 0.000 0.445 122 H N -1.330 117.770 119.070 0.051 0.000 2.394 122 H HA -0.201 4.355 4.556 0.000 0.000 0.297 122 H C 2.226 177.569 175.328 0.025 0.000 1.113 122 H CA 1.392 57.461 56.048 0.035 0.000 1.277 122 H CB 0.131 29.912 29.762 0.031 0.000 1.370 122 H HN 0.600 nan 8.280 nan 0.000 0.506 123 E N 1.248 121.539 120.200 0.152 0.000 2.028 123 E HA -0.103 4.247 4.350 0.000 0.000 0.190 123 E C 2.193 178.816 176.600 0.040 0.000 0.984 123 E CA 0.562 57.011 56.400 0.082 0.000 0.800 123 E CB -0.340 29.403 29.700 0.072 0.000 0.758 123 E HN 0.324 nan 8.360 nan 0.000 0.448 124 L N -0.110 121.130 121.223 0.028 0.000 2.129 124 L HA -0.215 4.125 4.340 0.000 0.000 0.212 124 L C 2.417 179.285 176.870 -0.004 0.000 1.087 124 L CA 1.325 56.146 54.840 -0.031 0.000 0.757 124 L CB -0.229 41.819 42.059 -0.018 0.000 0.896 124 L HN 0.302 nan 8.230 nan 0.000 0.434 125 M N -1.166 118.461 119.600 0.044 0.000 2.074 125 M HA -0.200 4.280 4.480 0.000 0.000 0.259 125 M C 1.905 178.214 176.300 0.014 0.000 1.079 125 M CA 1.703 57.027 55.300 0.040 0.000 1.119 125 M CB -0.634 32.002 32.600 0.061 0.000 1.297 125 M HN 0.100 nan 8.290 nan 0.000 0.416 126 D N 0.918 121.329 120.400 0.019 0.000 2.191 126 D HA -0.214 4.426 4.640 0.000 0.000 0.190 126 D C 1.861 178.156 176.300 -0.008 0.000 1.007 126 D CA 1.952 55.955 54.000 0.004 0.000 0.865 126 D CB -0.523 40.284 40.800 0.011 0.000 0.929 126 D HN 0.421 nan 8.370 nan 0.000 0.447 127 A N 1.110 123.921 122.820 -0.015 0.000 1.841 127 A HA -0.086 4.234 4.320 0.000 0.000 0.216 127 A C 2.403 179.963 177.584 -0.039 0.000 1.199 127 A CA 2.937 54.953 52.037 -0.034 0.000 0.621 127 A CB -1.164 17.798 19.000 -0.062 0.000 0.835 127 A HN 0.263 nan 8.150 nan 0.000 0.445 128 A N -0.652 122.141 122.820 -0.045 0.000 1.917 128 A HA -0.259 4.061 4.320 0.000 0.000 0.219 128 A C 2.055 179.628 177.584 -0.018 0.000 1.182 128 A CA 2.123 54.138 52.037 -0.037 0.000 0.633 128 A CB -0.668 18.318 19.000 -0.022 0.000 0.819 128 A HN 0.724 nan 8.150 nan 0.000 0.448 129 E N -1.804 118.389 120.200 -0.011 0.000 2.023 129 E HA -0.004 4.346 4.350 0.000 0.000 0.196 129 E C 1.433 178.027 176.600 -0.010 0.000 1.003 129 E CA 1.563 57.958 56.400 -0.007 0.000 0.809 129 E CB -0.190 29.507 29.700 -0.006 0.000 0.755 129 E HN 0.692 nan 8.360 nan 0.000 0.449 130 G N 0.459 109.251 108.800 -0.014 0.000 2.672 130 G HA2 -0.179 3.781 3.960 0.000 0.000 0.197 130 G HA3 -0.179 3.781 3.960 0.000 0.000 0.197 130 G C 0.304 175.195 174.900 -0.016 0.000 0.995 130 G CA 0.110 45.201 45.100 -0.014 0.000 0.754 130 G HN 0.288 nan 8.290 nan 0.000 0.505 131 K N 0.818 121.209 120.400 -0.015 0.000 3.129 131 K HA 0.614 4.934 4.320 0.000 0.000 0.224 131 K C 0.623 177.214 176.600 -0.016 0.000 1.249 131 K CA -0.052 56.225 56.287 -0.016 0.000 1.177 131 K CB 0.859 33.350 32.500 -0.015 0.000 1.393 131 K HN 0.365 nan 8.250 nan 0.000 0.459 132 G N -0.481 108.308 108.800 -0.018 0.000 2.434 132 G HA2 0.408 4.368 3.960 0.000 0.000 0.330 132 G HA3 0.408 4.368 3.960 0.000 0.000 0.330 132 G C 0.647 175.532 174.900 -0.025 0.000 1.155 132 G CA -0.882 44.210 45.100 -0.014 0.000 0.917 132 G HN 0.273 nan 8.290 nan 0.000 0.493 133 G N 0.046 108.834 108.800 -0.019 0.000 2.421 133 G HA2 0.116 4.076 3.960 0.000 0.000 0.217 133 G HA3 0.116 4.076 3.960 0.000 0.000 0.217 133 G C 1.751 176.616 174.900 -0.058 0.000 1.143 133 G CA 1.516 46.594 45.100 -0.036 0.000 0.784 133 G HN 0.915 nan 8.290 nan 0.000 0.541 134 A N -0.023 122.783 122.820 -0.023 0.000 2.066 134 A HA 0.275 4.595 4.320 0.000 0.000 0.218 134 A C 2.413 179.981 177.584 -0.026 0.000 1.157 134 A CA 1.328 53.366 52.037 0.001 0.000 0.670 134 A CB -0.114 18.928 19.000 0.071 0.000 0.804 134 A HN 0.224 nan 8.150 nan 0.000 0.453 135 V N -0.268 119.623 119.914 -0.037 0.000 2.446 135 V HA -0.121 3.999 4.120 0.000 0.000 0.244 135 V C 2.466 178.504 176.094 -0.093 0.000 1.039 135 V CA 1.559 63.836 62.300 -0.039 0.000 1.045 135 V CB -0.483 31.324 31.823 -0.027 0.000 0.681 135 V HN 0.385 nan 8.190 nan 0.000 0.459 136 K N 1.169 121.508 120.400 -0.101 0.000 2.032 136 K HA -0.262 4.058 4.320 0.000 0.000 0.218 136 K C 2.150 178.635 176.600 -0.192 0.000 1.054 136 K CA 1.970 58.186 56.287 -0.119 0.000 0.941 136 K CB -0.474 31.962 32.500 -0.105 0.000 0.720 136 K HN 0.417 nan 8.250 nan 0.000 0.449 137 K N 0.651 120.866 120.400 -0.309 0.000 2.020 137 K HA -0.219 4.101 4.320 0.000 0.000 0.212 137 K C 2.199 178.479 176.600 -0.533 0.000 1.050 137 K CA 1.642 57.620 56.287 -0.515 0.000 0.929 137 K CB -0.322 31.631 32.500 -0.912 0.000 0.714 137 K HN 0.236 nan 8.250 nan 0.000 0.443 138 K N 1.596 121.702 120.400 -0.491 0.000 2.107 138 K HA -0.259 4.061 4.320 0.000 0.000 0.211 138 K C 1.680 178.221 176.600 -0.099 0.000 1.049 138 K CA 2.088 58.259 56.287 -0.194 0.000 0.927 138 K CB -0.031 32.491 32.500 0.036 0.000 0.714 138 K HN 0.254 nan 8.250 nan 0.000 0.452 139 E N 0.005 120.140 120.200 -0.109 0.000 2.158 139 E HA -0.127 4.223 4.350 0.000 0.000 0.191 139 E C 1.633 178.192 176.600 -0.069 0.000 0.982 139 E CA 1.294 57.655 56.400 -0.065 0.000 0.823 139 E CB 0.031 29.696 29.700 -0.057 0.000 0.766 139 E HN 0.397 nan 8.360 nan 0.000 0.468 140 D N 0.177 120.509 120.400 -0.113 0.000 2.103 140 D HA -0.113 4.527 4.640 0.000 0.000 0.199 140 D C 1.872 178.131 176.300 -0.068 0.000 0.978 140 D CA 0.755 54.699 54.000 -0.094 0.000 0.829 140 D CB -0.066 40.658 40.800 -0.127 0.000 0.981 140 D HN -0.038 nan 8.370 nan 0.000 0.464 141 V N 0.633 120.492 119.914 -0.092 0.000 2.867 141 V HA -0.184 3.936 4.120 0.000 0.000 0.260 141 V C 2.128 178.239 176.094 0.029 0.000 1.099 141 V CA 1.334 63.628 62.300 -0.010 0.000 1.122 141 V CB -0.376 31.473 31.823 0.044 0.000 0.708 141 V HN 0.086 nan 8.190 nan 0.000 0.490 142 E N 0.406 120.611 120.200 0.008 0.000 2.051 142 E HA -0.087 4.263 4.350 0.000 0.000 0.189 142 E C 2.434 179.044 176.600 0.016 0.000 0.979 142 E CA 0.885 57.299 56.400 0.023 0.000 0.803 142 E CB -0.165 29.542 29.700 0.013 0.000 0.761 142 E HN 0.438 nan 8.360 nan 0.000 0.451 143 R N -0.214 120.286 120.500 0.001 0.000 2.117 143 R HA -0.150 4.190 4.340 0.000 0.000 0.243 143 R C 2.015 178.322 176.300 0.013 0.000 1.143 143 R CA 1.602 57.703 56.100 0.002 0.000 0.968 143 R CB -0.338 29.956 30.300 -0.009 0.000 0.863 143 R HN 0.279 nan 8.270 nan 0.000 0.444 144 M N 0.386 119.995 119.600 0.015 0.000 2.358 144 M HA -0.001 4.479 4.480 0.000 0.000 0.264 144 M C 1.167 177.489 176.300 0.037 0.000 1.064 144 M CA 0.564 55.878 55.300 0.023 0.000 1.093 144 M CB -1.045 31.569 32.600 0.024 0.000 1.401 144 M HN 0.002 nan 8.290 nan 0.000 0.440 145 A N 0.192 123.036 122.820 0.041 0.000 2.287 145 A HA 0.413 4.733 4.320 0.000 0.000 0.273 145 A C 1.149 178.757 177.584 0.040 0.000 1.091 145 A CA -0.273 51.793 52.037 0.048 0.000 0.817 145 A CB 0.660 19.690 19.000 0.050 0.000 1.069 145 A HN 0.476 nan 8.150 nan 0.000 0.492 146 E N -1.182 119.044 120.200 0.042 0.000 4.609 146 E HA -0.398 3.952 4.350 0.000 0.000 0.178 146 E C 1.699 178.319 176.600 0.033 0.000 1.274 146 E CA 2.525 58.945 56.400 0.032 0.000 2.344 146 E CB -2.024 27.690 29.700 0.023 0.000 1.833 146 E HN 1.254 nan 8.360 nan 0.000 0.404 147 A N 0.901 123.741 122.820 0.033 0.000 1.948 147 A HA -0.179 4.141 4.320 0.000 0.000 0.220 147 A C 1.567 179.186 177.584 0.058 0.000 1.177 147 A CA 2.057 54.114 52.037 0.034 0.000 0.636 147 A CB -0.544 18.473 19.000 0.028 0.000 0.815 147 A HN 0.477 nan 8.150 nan 0.000 0.449 148 N N -1.669 117.076 118.700 0.075 0.000 2.234 148 N HA 0.098 4.838 4.740 0.000 0.000 0.227 148 N C 1.121 176.713 175.510 0.136 0.000 1.151 148 N CA -0.151 52.985 53.050 0.143 0.000 0.865 148 N CB 0.268 38.822 38.487 0.112 0.000 1.066 148 N HN 0.463 nan 8.380 nan 0.000 0.515 149 R N 1.427 121.970 120.500 0.071 0.000 2.355 149 R HA -0.090 4.250 4.340 0.000 0.000 0.219 149 R C 1.809 178.124 176.300 0.025 0.000 1.107 149 R CA 0.860 56.990 56.100 0.050 0.000 1.021 149 R CB -0.004 30.313 30.300 0.029 0.000 0.852 149 R HN 0.200 nan 8.270 nan 0.000 0.475 150 A N 0.253 123.071 122.820 -0.004 0.000 1.858 150 A HA -0.169 4.151 4.320 0.000 0.000 0.216 150 A C 1.084 178.500 177.584 -0.279 0.000 1.190 150 A CA 1.099 53.029 52.037 -0.179 0.000 0.617 150 A CB -0.542 18.260 19.000 -0.330 0.000 0.827 150 A HN 0.488 nan 8.150 nan 0.000 0.443 151 Y N 0.056 120.205 120.300 -0.251 0.000 2.496 151 Y HA 0.433 4.983 4.550 0.000 0.000 0.313 151 Y C 2.191 177.845 175.900 -0.410 0.000 1.184 151 Y CA -0.377 57.371 58.100 -0.587 0.000 1.275 151 Y CB -0.968 37.197 38.460 -0.490 0.000 1.103 151 Y HN 0.328 nan 8.280 nan 0.000 0.513 152 A N 0.590 123.399 122.820 -0.020 0.000 1.948 152 A HA -0.250 4.070 4.320 0.000 0.000 0.220 152 A C 1.952 179.587 177.584 0.085 0.000 1.177 152 A CA 1.992 54.070 52.037 0.068 0.000 0.636 152 A CB -0.968 18.087 19.000 0.092 0.000 0.815 152 A HN 0.698 nan 8.150 nan 0.000 0.449 153 H N -2.800 116.282 119.070 0.019 0.000 2.567 153 H HA -0.030 4.526 4.556 0.000 0.000 0.276 153 H C 0.584 176.101 175.328 0.316 0.000 1.016 153 H CA 0.809 56.916 56.048 0.097 0.000 1.186 153 H CB -0.766 29.011 29.762 0.026 0.000 1.351 153 H HN 0.757 nan 8.280 nan 0.000 0.605 154 Y N 1.006 121.220 120.300 -0.143 0.000 2.607 154 Y HA 0.239 4.789 4.550 0.000 0.000 0.266 154 Y C 1.369 177.362 175.900 0.156 0.000 1.178 154 Y CA -0.664 57.433 58.100 -0.004 0.000 1.226 154 Y CB 0.410 38.860 38.460 -0.017 0.000 1.144 154 Y HN 0.067 nan 8.280 nan 0.000 0.528 155 R N 1.317 121.998 120.500 0.301 0.000 2.438 155 R HA -0.197 4.143 4.340 0.000 0.000 0.227 155 R C 0.504 177.011 176.300 0.344 0.000 1.153 155 R CA 0.828 57.104 56.100 0.293 0.000 1.059 155 R CB -0.540 29.855 30.300 0.159 0.000 0.831 155 R HN 0.497 nan 8.270 nan 0.000 0.487 156 W N 0.000 121.341 121.300 0.068 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.364 57.345 0.032 0.000 1.226 156 W CB 0.000 29.469 29.460 0.015 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535