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 2v46_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 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 R N 1.051 121.548 120.500 -0.005 0.000 2.128 3 R HA 0.098 4.438 4.340 -0.000 0.000 0.211 3 R C 1.756 178.054 176.300 -0.004 0.000 1.067 3 R CA 1.297 57.395 56.100 -0.002 0.000 1.010 3 R CB 0.025 30.326 30.300 0.000 0.000 0.922 3 R HN 0.826 nan 8.270 nan 0.000 0.457 4 R N -0.101 120.395 120.500 -0.006 0.000 2.023 4 R HA 0.151 4.491 4.340 -0.000 0.000 0.217 4 R C 0.370 176.665 176.300 -0.009 0.000 1.255 4 R CA 0.086 56.182 56.100 -0.006 0.000 0.981 4 R CB -0.390 29.907 30.300 -0.005 0.000 0.853 4 R HN -0.147 nan 8.270 nan 0.000 0.463 5 R N 1.728 122.222 120.500 -0.010 0.000 2.590 5 R HA 0.055 4.395 4.340 -0.000 0.000 0.274 5 R C 0.713 177.004 176.300 -0.015 0.000 1.061 5 R CA 0.313 56.407 56.100 -0.011 0.000 1.081 5 R CB 0.186 30.479 30.300 -0.010 0.000 0.984 5 R HN 0.175 nan 8.270 nan 0.000 0.448 6 R N 2.320 122.810 120.500 -0.016 0.000 2.346 6 R HA 0.082 4.422 4.340 -0.000 0.000 0.208 6 R C -0.405 175.882 176.300 -0.021 0.000 1.052 6 R CA 0.619 56.707 56.100 -0.021 0.000 1.116 6 R CB -0.363 29.924 30.300 -0.021 0.000 1.003 6 R HN 0.810 nan 8.270 nan 0.000 0.482 7 A N 1.866 124.675 122.820 -0.018 0.000 1.587 7 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 7 A C -0.330 177.243 177.584 -0.019 0.000 1.194 7 A CA 1.021 53.047 52.037 -0.018 0.000 0.729 7 A CB -0.697 18.291 19.000 -0.020 0.000 1.169 7 A HN 0.547 nan 8.150 nan 0.000 0.234 8 E N 0.946 121.137 120.200 -0.016 0.000 2.319 8 E HA 0.393 4.743 4.350 -0.000 0.000 0.268 8 E C 0.529 177.120 176.600 -0.015 0.000 1.050 8 E CA -0.860 55.530 56.400 -0.016 0.000 0.878 8 E CB 1.102 30.794 29.700 -0.013 0.000 1.066 8 E HN 0.539 nan 8.360 nan 0.000 0.406 9 V N 2.625 122.530 119.914 -0.015 0.000 2.790 9 V HA -0.172 3.948 4.120 -0.000 0.000 0.304 9 V C 0.784 176.871 176.094 -0.012 0.000 1.142 9 V CA 0.984 63.275 62.300 -0.014 0.000 1.282 9 V CB -0.263 31.552 31.823 -0.012 0.000 0.877 9 V HN 0.606 nan 8.190 nan 0.000 0.504 10 R N 3.813 124.305 120.500 -0.013 0.000 2.198 10 R HA 0.325 4.665 4.340 -0.000 0.000 0.339 10 R C 0.030 176.326 176.300 -0.008 0.000 1.020 10 R CA -0.670 55.423 56.100 -0.010 0.000 0.864 10 R CB 0.831 31.123 30.300 -0.013 0.000 1.105 10 R HN 0.805 nan 8.270 nan 0.000 0.463 11 Q N 3.372 123.169 119.800 -0.004 0.000 2.584 11 Q HA 0.279 4.619 4.340 -0.000 0.000 0.218 11 Q C -0.863 175.138 176.000 0.001 0.000 1.079 11 Q CA 0.266 56.069 55.803 0.000 0.000 1.008 11 Q CB 0.737 29.477 28.738 0.003 0.000 1.267 11 Q HN 0.643 nan 8.270 nan 0.000 0.586 12 L N 0.356 121.583 121.223 0.007 0.000 2.257 12 L HA 0.488 4.828 4.340 -0.000 0.000 0.257 12 L C -0.650 176.229 176.870 0.015 0.000 1.033 12 L CA -1.044 53.801 54.840 0.009 0.000 0.835 12 L CB 1.980 44.044 42.059 0.010 0.000 1.398 12 L HN 0.568 nan 8.230 nan 0.000 0.429 13 Q N 1.559 121.370 119.800 0.018 0.000 2.400 13 Q HA 0.356 4.696 4.340 -0.000 0.000 0.255 13 Q C -2.355 173.668 176.000 0.038 0.000 1.008 13 Q CA -1.678 54.140 55.803 0.025 0.000 0.841 13 Q CB 1.365 30.116 28.738 0.021 0.000 1.220 13 Q HN 0.208 nan 8.270 nan 0.000 0.474 14 P HA -0.204 nan 4.420 nan 0.000 0.270 14 P C -0.656 176.698 177.300 0.090 0.000 1.181 14 P CA 0.359 63.500 63.100 0.068 0.000 0.767 14 P CB 0.454 32.194 31.700 0.067 0.000 0.799 15 D N 1.059 121.533 120.400 0.124 0.000 2.478 15 D HA -0.067 4.573 4.640 -0.000 0.000 0.234 15 D C 1.139 177.555 176.300 0.194 0.000 1.154 15 D CA 0.402 54.514 54.000 0.187 0.000 0.874 15 D CB 0.494 41.454 40.800 0.267 0.000 1.198 15 D HN 0.188 nan 8.370 nan 0.000 0.455 16 L N 2.727 124.076 121.223 0.209 0.000 1.988 16 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 16 L C 2.193 179.167 176.870 0.173 0.000 1.071 16 L CA 0.837 55.766 54.840 0.148 0.000 0.744 16 L CB -0.636 41.479 42.059 0.093 0.000 0.893 16 L HN 0.357 nan 8.230 nan 0.000 0.433 17 V N -1.524 118.559 119.914 0.282 0.000 2.278 17 V HA -0.229 3.891 4.120 -0.000 0.000 0.231 17 V C 2.029 178.238 176.094 0.192 0.000 1.048 17 V CA 1.134 63.563 62.300 0.214 0.000 1.015 17 V CB -1.019 30.968 31.823 0.273 0.000 0.652 17 V HN 0.197 nan 8.190 nan 0.000 0.466 18 Y N 1.983 122.399 120.300 0.193 0.000 2.639 18 Y HA 0.148 4.698 4.550 -0.000 0.000 0.289 18 Y C 1.854 177.824 175.900 0.116 0.000 1.155 18 Y CA 0.557 58.739 58.100 0.137 0.000 1.379 18 Y CB -1.489 37.056 38.460 0.143 0.000 0.967 18 Y HN 0.499 nan 8.280 nan 0.000 0.569 19 G N 1.531 110.491 108.800 0.266 0.000 2.325 19 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.274 19 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.274 19 G C -0.635 174.358 174.900 0.156 0.000 0.921 19 G CA 0.674 45.877 45.100 0.173 0.000 1.340 19 G HN 0.451 nan 8.290 nan 0.000 0.447 20 D N -0.225 120.270 120.400 0.158 0.000 2.836 20 D HA 0.248 4.888 4.640 -0.000 0.000 0.215 20 D C 1.438 177.799 176.300 0.101 0.000 1.255 20 D CA 0.045 54.119 54.000 0.122 0.000 0.822 20 D CB 1.517 42.399 40.800 0.136 0.000 1.656 20 D HN 0.541 nan 8.370 nan 0.000 0.511 21 V N 2.642 122.601 119.914 0.075 0.000 2.231 21 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 21 V C 2.539 178.674 176.094 0.067 0.000 1.054 21 V CA 1.766 64.101 62.300 0.059 0.000 1.015 21 V CB -1.191 30.657 31.823 0.043 0.000 0.638 21 V HN 0.615 nan 8.190 nan 0.000 0.444 22 L N 1.050 122.324 121.223 0.084 0.000 2.034 22 L HA -0.181 4.159 4.340 -0.000 0.000 0.217 22 L C 2.368 179.367 176.870 0.214 0.000 1.077 22 L CA 2.496 57.411 54.840 0.126 0.000 0.769 22 L CB -1.122 40.994 42.059 0.095 0.000 0.890 22 L HN 0.260 nan 8.230 nan 0.000 0.435 23 V N 0.134 120.158 119.914 0.183 0.000 2.220 23 V HA -0.440 3.680 4.120 -0.000 0.000 0.250 23 V C 2.699 178.656 176.094 -0.229 0.000 1.053 23 V CA 3.241 65.522 62.300 -0.032 0.000 1.019 23 V CB -2.123 29.657 31.823 -0.072 0.000 0.646 23 V HN 0.788 nan 8.190 nan 0.000 0.455 24 T N -0.216 114.272 114.554 -0.111 0.000 2.653 24 T HA -0.330 4.020 4.350 -0.000 0.000 0.268 24 T C 1.917 176.565 174.700 -0.086 0.000 1.035 24 T CA 2.462 64.501 62.100 -0.102 0.000 1.154 24 T CB -0.984 67.874 68.868 -0.016 0.000 0.862 24 T HN 0.742 nan 8.240 nan 0.000 0.441 25 A N 1.593 124.410 122.820 -0.005 0.000 1.909 25 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 25 A C 2.099 179.692 177.584 0.014 0.000 1.223 25 A CA 2.378 54.430 52.037 0.026 0.000 0.658 25 A CB -1.479 17.573 19.000 0.086 0.000 0.831 25 A HN 0.616 nan 8.150 nan 0.000 0.462 26 F N 0.194 120.077 119.950 -0.112 0.000 2.075 26 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 26 F C 1.912 177.535 175.800 -0.293 0.000 1.113 26 F CA 1.836 59.728 58.000 -0.180 0.000 1.218 26 F CB -0.437 38.335 39.000 -0.380 0.000 0.984 26 F HN 0.164 nan 8.300 nan 0.000 0.472 27 I N 1.473 121.799 120.570 -0.407 0.000 2.185 27 I HA -0.410 3.760 4.170 -0.000 0.000 0.246 27 I C 2.196 178.135 176.117 -0.297 0.000 1.088 27 I CA 1.575 62.644 61.300 -0.384 0.000 1.347 27 I CB -1.145 36.711 38.000 -0.240 0.000 1.041 27 I HN 0.267 nan 8.210 nan 0.000 0.415 28 N N 0.628 119.197 118.700 -0.218 0.000 2.084 28 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 28 N C 1.724 177.115 175.510 -0.200 0.000 1.030 28 N CA 1.091 54.047 53.050 -0.157 0.000 0.849 28 N CB -0.320 38.106 38.487 -0.102 0.000 1.012 28 N HN 0.334 nan 8.380 nan 0.000 0.423 29 K N 0.994 121.234 120.400 -0.267 0.000 2.362 29 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 29 K C 1.845 178.257 176.600 -0.314 0.000 1.045 29 K CA 0.495 56.619 56.287 -0.273 0.000 0.936 29 K CB -0.179 32.141 32.500 -0.301 0.000 0.747 29 K HN 0.296 nan 8.250 nan 0.000 0.467 30 I N 0.326 120.662 120.570 -0.391 0.000 2.385 30 I HA -0.021 4.149 4.170 -0.000 0.000 0.244 30 I C 1.513 177.534 176.117 -0.160 0.000 1.089 30 I CA 0.084 61.206 61.300 -0.296 0.000 1.410 30 I CB -0.958 36.850 38.000 -0.320 0.000 1.117 30 I HN 0.166 nan 8.210 nan 0.000 0.429 31 M N 3.186 122.704 119.600 -0.137 0.000 3.099 31 M HA -0.189 4.291 4.480 -0.000 0.000 0.409 31 M C 0.426 176.685 176.300 -0.067 0.000 1.772 31 M CA 0.566 55.816 55.300 -0.083 0.000 1.339 31 M CB -0.408 32.147 32.600 -0.074 0.000 1.944 31 M HN 0.112 nan 8.290 nan 0.000 0.484 32 R N 4.810 125.278 120.500 -0.054 0.000 2.234 32 R HA 0.072 4.412 4.340 -0.000 0.000 0.324 32 R C -0.171 176.110 176.300 -0.031 0.000 1.054 32 R CA 0.090 56.165 56.100 -0.042 0.000 0.912 32 R CB 0.471 30.751 30.300 -0.034 0.000 1.030 32 R HN 0.792 nan 8.270 nan 0.000 0.455 33 D N 3.191 123.574 120.400 -0.029 0.000 3.091 33 D HA -0.154 4.486 4.640 -0.000 0.000 0.216 33 D C 0.622 176.908 176.300 -0.023 0.000 1.129 33 D CA 1.281 55.267 54.000 -0.023 0.000 0.913 33 D CB -1.207 39.582 40.800 -0.018 0.000 1.101 33 D HN 1.011 nan 8.370 nan 0.000 0.426 34 G N 0.401 109.184 108.800 -0.028 0.000 2.184 34 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.264 34 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.264 34 G C 0.311 175.197 174.900 -0.023 0.000 0.975 34 G CA 0.671 45.755 45.100 -0.026 0.000 0.642 34 G HN 0.423 nan 8.290 nan 0.000 0.536 35 K N 0.708 121.095 120.400 -0.023 0.000 2.111 35 K HA 0.222 4.542 4.320 -0.000 0.000 0.249 35 K C 1.521 178.111 176.600 -0.018 0.000 1.157 35 K CA 0.138 56.414 56.287 -0.018 0.000 1.048 35 K CB 0.479 32.970 32.500 -0.014 0.000 1.498 35 K HN 0.400 nan 8.250 nan 0.000 0.344 36 K N 2.030 122.419 120.400 -0.017 0.000 2.155 36 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 36 K C 1.046 177.644 176.600 -0.004 0.000 1.052 36 K CA 0.945 57.224 56.287 -0.013 0.000 0.948 36 K CB 0.243 32.735 32.500 -0.014 0.000 0.728 36 K HN 0.378 nan 8.250 nan 0.000 0.448 37 N N 1.115 119.811 118.700 -0.007 0.000 2.192 37 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 37 N C 1.542 177.051 175.510 -0.002 0.000 1.013 37 N CA 1.041 54.086 53.050 -0.009 0.000 0.863 37 N CB -0.069 38.412 38.487 -0.010 0.000 0.990 37 N HN 0.218 nan 8.380 nan 0.000 0.430 38 L N -0.006 121.219 121.223 0.003 0.000 2.616 38 L HA 0.347 4.687 4.340 -0.000 0.000 0.229 38 L C 1.561 178.447 176.870 0.027 0.000 1.110 38 L CA 0.092 54.939 54.840 0.012 0.000 0.884 38 L CB -0.232 41.830 42.059 0.005 0.000 1.115 38 L HN -0.015 nan 8.230 nan 0.000 0.481 39 A N 0.330 123.163 122.820 0.022 0.000 2.532 39 A HA 0.084 4.404 4.320 -0.000 0.000 0.180 39 A C 2.325 179.975 177.584 0.111 0.000 1.274 39 A CA 1.438 53.492 52.037 0.028 0.000 0.785 39 A CB -1.475 17.522 19.000 -0.005 0.000 0.945 39 A HN 0.428 nan 8.150 nan 0.000 0.536 40 A N -0.873 122.041 122.820 0.156 0.000 2.023 40 A HA -0.321 3.999 4.320 -0.000 0.000 0.223 40 A C 2.210 180.050 177.584 0.426 0.000 1.180 40 A CA 2.546 54.824 52.037 0.402 0.000 0.659 40 A CB -0.797 18.440 19.000 0.395 0.000 0.817 40 A HN 0.655 nan 8.150 nan 0.000 0.466 41 R N -0.532 120.067 120.500 0.166 0.000 2.112 41 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 41 R C 2.006 178.408 176.300 0.171 0.000 1.137 41 R CA 2.306 58.465 56.100 0.098 0.000 0.944 41 R CB -0.422 29.901 30.300 0.039 0.000 0.857 41 R HN 0.626 nan 8.270 nan 0.000 0.435 42 I N -0.053 120.615 120.570 0.162 0.000 2.286 42 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 42 I C 2.213 178.448 176.117 0.197 0.000 1.104 42 I CA 0.762 62.147 61.300 0.141 0.000 1.397 42 I CB -0.358 37.704 38.000 0.103 0.000 1.072 42 I HN 0.207 nan 8.210 nan 0.000 0.417 43 F N 1.559 121.595 119.950 0.143 0.000 2.120 43 F HA -0.307 4.220 4.527 0.000 0.000 0.300 43 F C 2.110 177.940 175.800 0.051 0.000 1.095 43 F CA 1.762 59.825 58.000 0.106 0.000 1.249 43 F CB -0.658 38.402 39.000 0.100 0.000 0.995 43 F HN 0.029 nan 8.300 nan 0.000 0.480 44 Y N 0.469 120.641 120.300 -0.213 0.000 2.314 44 Y HA -0.058 4.492 4.550 -0.000 0.000 0.294 44 Y C 2.301 178.110 175.900 -0.151 0.000 1.119 44 Y CA 1.217 59.149 58.100 -0.280 0.000 1.179 44 Y CB -0.966 37.457 38.460 -0.061 0.000 1.025 44 Y HN 0.011 nan 8.280 nan 0.000 0.541 45 D N -0.176 120.283 120.400 0.098 0.000 2.221 45 D HA -0.175 4.465 4.640 -0.000 0.000 0.204 45 D C 2.066 178.368 176.300 0.002 0.000 0.982 45 D CA 1.305 55.335 54.000 0.050 0.000 0.857 45 D CB -0.200 40.633 40.800 0.054 0.000 0.934 45 D HN 0.377 nan 8.370 nan 0.000 0.475 46 A N -0.067 122.727 122.820 -0.044 0.000 1.871 46 A HA -0.078 4.242 4.320 -0.000 0.000 0.211 46 A C 2.484 179.993 177.584 -0.125 0.000 1.207 46 A CA 0.814 52.813 52.037 -0.062 0.000 0.620 46 A CB -0.829 18.148 19.000 -0.039 0.000 0.860 46 A HN 0.336 nan 8.150 nan 0.000 0.450 47 C N -0.164 118.954 119.300 -0.304 0.000 2.385 47 C HA -0.165 4.295 4.460 -0.000 0.000 0.275 47 C C 2.675 177.600 174.990 -0.109 0.000 1.207 47 C CA 1.596 60.432 59.018 -0.303 0.000 1.760 47 C CB -1.152 26.259 27.740 -0.550 0.000 2.051 47 C HN 0.695 nan 8.230 nan 0.000 0.467 48 K N 0.424 120.788 120.400 -0.061 0.000 2.032 48 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 48 K C 1.046 177.646 176.600 0.000 0.000 1.048 48 K CA 1.217 57.502 56.287 -0.003 0.000 0.927 48 K CB -0.122 32.392 32.500 0.024 0.000 0.712 48 K HN 0.342 nan 8.250 nan 0.000 0.441 49 I N 2.314 122.885 120.570 0.001 0.000 3.702 49 I HA -0.062 4.108 4.170 -0.000 0.000 0.305 49 I C 0.526 176.658 176.117 0.025 0.000 1.346 49 I CA 0.556 61.869 61.300 0.021 0.000 1.258 49 I CB -0.476 37.546 38.000 0.037 0.000 1.121 49 I HN 0.181 nan 8.210 nan 0.000 0.437 50 I N 0.175 120.750 120.570 0.008 0.000 4.082 50 I HA 0.060 4.230 4.170 -0.000 0.000 0.337 50 I C 1.761 177.883 176.117 0.009 0.000 1.352 50 I CA 0.454 61.760 61.300 0.010 0.000 1.097 50 I CB -0.056 37.943 38.000 -0.003 0.000 1.048 50 I HN 0.251 nan 8.210 nan 0.000 0.393 51 Q N 0.395 120.200 119.800 0.009 0.000 2.387 51 Q HA 0.112 4.452 4.340 -0.000 0.000 0.208 51 Q C 1.562 177.567 176.000 0.009 0.000 0.935 51 Q CA 0.621 56.429 55.803 0.008 0.000 0.891 51 Q CB 0.290 29.033 28.738 0.007 0.000 1.007 51 Q HN 0.302 nan 8.270 nan 0.000 0.548 52 E N 0.911 121.119 120.200 0.013 0.000 2.418 52 E HA -0.044 4.306 4.350 -0.000 0.000 0.197 52 E C 0.973 177.582 176.600 0.015 0.000 1.026 52 E CA 0.610 57.019 56.400 0.015 0.000 0.862 52 E CB 0.393 30.104 29.700 0.020 0.000 0.799 52 E HN 0.179 nan 8.360 nan 0.000 0.518 53 K N -0.499 119.910 120.400 0.015 0.000 2.438 53 K HA 0.108 4.428 4.320 -0.000 0.000 0.206 53 K C 0.410 177.007 176.600 -0.004 0.000 1.081 53 K CA 0.109 56.400 56.287 0.007 0.000 1.053 53 K CB 1.719 34.230 32.500 0.019 0.000 0.908 53 K HN -0.032 nan 8.250 nan 0.000 0.556 54 T N -2.437 112.118 114.554 0.001 0.000 2.927 54 T HA 0.243 4.593 4.350 -0.000 0.000 0.350 54 T C 0.115 174.816 174.700 0.001 0.000 1.746 54 T CA -0.166 61.933 62.100 -0.002 0.000 1.081 54 T CB 1.143 70.008 68.868 -0.004 0.000 1.551 54 T HN 0.073 nan 8.240 nan 0.000 0.489 55 G N 1.799 110.599 108.800 -0.000 0.000 2.776 55 G HA2 0.126 4.086 3.960 -0.000 0.000 0.209 55 G HA3 0.126 4.086 3.960 -0.000 0.000 0.209 55 G C 0.459 175.361 174.900 0.004 0.000 1.145 55 G CA 0.255 45.356 45.100 0.002 0.000 0.791 55 G HN 0.641 nan 8.290 nan 0.000 0.530 56 Q N 0.973 120.776 119.800 0.004 0.000 2.340 56 Q HA 0.321 4.661 4.340 -0.000 0.000 0.249 56 Q C -0.458 175.550 176.000 0.013 0.000 0.957 56 Q CA -0.058 55.749 55.803 0.008 0.000 0.882 56 Q CB 1.268 30.009 28.738 0.006 0.000 1.235 56 Q HN 0.530 nan 8.270 nan 0.000 0.439 57 E N 1.696 121.908 120.200 0.021 0.000 2.151 57 E HA 0.277 4.627 4.350 -0.000 0.000 0.275 57 E C -2.273 174.357 176.600 0.050 0.000 0.936 57 E CA -2.272 54.148 56.400 0.033 0.000 0.777 57 E CB 0.703 30.425 29.700 0.037 0.000 1.108 57 E HN 0.199 nan 8.360 nan 0.000 0.401 58 P HA -0.130 nan 4.420 nan 0.000 0.278 58 P C 0.216 177.571 177.300 0.092 0.000 1.366 58 P CA 0.287 63.400 63.100 0.022 0.000 0.750 58 P CB 0.148 31.793 31.700 -0.091 0.000 1.271 59 L N -0.772 120.548 121.223 0.161 0.000 2.307 59 L HA 0.182 4.522 4.340 -0.000 0.000 0.211 59 L C 1.721 178.665 176.870 0.123 0.000 1.099 59 L CA 1.814 56.789 54.840 0.225 0.000 0.816 59 L CB -0.187 41.999 42.059 0.211 0.000 0.952 59 L HN -0.275 nan 8.230 nan 0.000 0.455 60 K N -2.188 118.255 120.400 0.071 0.000 2.501 60 K HA 0.305 4.625 4.320 -0.000 0.000 0.204 60 K C 1.105 177.709 176.600 0.007 0.000 1.067 60 K CA 0.280 56.582 56.287 0.026 0.000 1.060 60 K CB 0.476 32.987 32.500 0.018 0.000 0.873 60 K HN 0.037 nan 8.250 nan 0.000 0.540 61 V N 0.133 120.065 119.914 0.029 0.000 2.500 61 V HA -0.012 4.108 4.120 -0.000 0.000 0.243 61 V C 1.438 177.547 176.094 0.026 0.000 1.039 61 V CA 1.010 63.323 62.300 0.021 0.000 1.053 61 V CB -0.372 31.467 31.823 0.026 0.000 0.695 61 V HN 0.282 nan 8.190 nan 0.000 0.463 62 F N 0.966 120.854 119.950 -0.105 0.000 2.773 62 F HA 0.253 4.780 4.527 -0.000 0.000 0.304 62 F C 1.716 177.442 175.800 -0.124 0.000 1.129 62 F CA 0.590 58.492 58.000 -0.162 0.000 1.378 62 F CB -0.033 38.864 39.000 -0.171 0.000 1.095 62 F HN 0.009 nan 8.300 nan 0.000 0.565 63 K N -0.075 120.196 120.400 -0.216 0.000 2.424 63 K HA 0.098 4.418 4.320 -0.000 0.000 0.198 63 K C 1.908 178.404 176.600 -0.173 0.000 1.190 63 K CA 0.771 56.913 56.287 -0.242 0.000 0.935 63 K CB -0.080 32.359 32.500 -0.100 0.000 1.087 63 K HN 0.313 nan 8.250 nan 0.000 0.524 64 Q N 0.211 119.945 119.800 -0.110 0.000 1.984 64 Q HA 0.153 4.493 4.340 -0.000 0.000 0.196 64 Q C 1.716 177.665 176.000 -0.086 0.000 0.975 64 Q CA 1.850 57.608 55.803 -0.076 0.000 0.827 64 Q CB -0.461 28.252 28.738 -0.042 0.000 0.894 64 Q HN 0.228 nan 8.270 nan 0.000 0.438 65 A N 0.164 122.936 122.820 -0.080 0.000 2.204 65 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 65 A C 1.956 179.490 177.584 -0.084 0.000 1.165 65 A CA 1.504 53.503 52.037 -0.062 0.000 0.671 65 A CB -0.839 18.139 19.000 -0.037 0.000 0.792 65 A HN 0.307 nan 8.150 nan 0.000 0.473 66 V N -0.236 119.589 119.914 -0.150 0.000 2.238 66 V HA -0.184 3.936 4.120 -0.000 0.000 0.235 66 V C 2.105 178.158 176.094 -0.068 0.000 1.037 66 V CA 2.036 64.246 62.300 -0.151 0.000 0.991 66 V CB -0.906 30.770 31.823 -0.245 0.000 0.638 66 V HN 0.548 nan 8.190 nan 0.000 0.457 67 E N 0.793 120.952 120.200 -0.068 0.000 2.510 67 E HA -0.109 4.241 4.350 -0.000 0.000 0.202 67 E C 1.531 178.118 176.600 -0.022 0.000 1.072 67 E CA 0.353 56.732 56.400 -0.034 0.000 0.883 67 E CB -0.462 29.216 29.700 -0.037 0.000 0.818 67 E HN 0.409 nan 8.360 nan 0.000 0.548 68 N N -0.321 118.363 118.700 -0.027 0.000 2.280 68 N HA 0.023 4.763 4.740 -0.000 0.000 0.192 68 N C -0.187 175.315 175.510 -0.013 0.000 1.109 68 N CA 0.293 53.330 53.050 -0.021 0.000 0.855 68 N CB 1.062 39.534 38.487 -0.025 0.000 0.974 68 N HN 0.004 nan 8.380 nan 0.000 0.482 69 V N 0.193 120.111 119.914 0.005 0.000 3.070 69 V HA 0.215 4.335 4.120 -0.000 0.000 0.355 69 V C -0.058 176.097 176.094 0.102 0.000 1.400 69 V CA -0.306 62.016 62.300 0.036 0.000 1.170 69 V CB 0.491 32.352 31.823 0.064 0.000 1.169 69 V HN -0.080 nan 8.190 nan 0.000 0.554 70 K N 4.003 124.447 120.400 0.072 0.000 2.266 70 K HA 0.334 4.654 4.320 -0.000 0.000 0.274 70 K C -2.546 174.121 176.600 0.111 0.000 1.090 70 K CA -1.733 54.617 56.287 0.104 0.000 0.925 70 K CB 1.409 33.940 32.500 0.051 0.000 1.225 70 K HN 0.182 nan 8.250 nan 0.000 0.458 71 P HA 0.002 nan 4.420 nan 0.000 0.264 71 P C 0.102 177.473 177.300 0.119 0.000 1.229 71 P CA -0.072 63.126 63.100 0.162 0.000 0.780 71 P CB 1.319 33.221 31.700 0.337 0.000 0.808 72 R N 4.871 125.413 120.500 0.071 0.000 2.082 72 R HA -0.008 4.332 4.340 -0.000 0.000 0.234 72 R C 0.779 177.116 176.300 0.062 0.000 1.136 72 R CA 1.845 57.977 56.100 0.055 0.000 0.935 72 R CB -0.373 29.948 30.300 0.036 0.000 0.842 72 R HN 0.504 nan 8.270 nan 0.000 0.430 73 M N -0.282 119.359 119.600 0.068 0.000 2.446 73 M HA 0.313 4.793 4.480 -0.000 0.000 0.294 73 M C -1.069 175.286 176.300 0.092 0.000 1.158 73 M CA -0.648 54.696 55.300 0.073 0.000 0.899 73 M CB 2.857 35.494 32.600 0.062 0.000 1.687 73 M HN 0.069 nan 8.290 nan 0.000 0.455 74 E N 1.426 121.685 120.200 0.099 0.000 2.263 74 E HA 0.626 4.976 4.350 -0.000 0.000 0.264 74 E C -1.112 175.552 176.600 0.107 0.000 0.923 74 E CA -0.933 55.535 56.400 0.113 0.000 0.802 74 E CB 2.109 31.885 29.700 0.127 0.000 1.228 74 E HN 0.576 nan 8.360 nan 0.000 0.417 75 V N 1.519 121.497 119.914 0.106 0.000 2.258 75 V HA 0.487 4.607 4.120 -0.000 0.000 0.258 75 V C -0.081 176.082 176.094 0.115 0.000 1.121 75 V CA -0.700 61.663 62.300 0.105 0.000 0.942 75 V CB -0.005 31.865 31.823 0.079 0.000 1.170 75 V HN 0.530 nan 8.190 nan 0.000 0.487 76 R N 2.846 123.438 120.500 0.154 0.000 2.298 76 R HA 0.391 4.731 4.340 -0.000 0.000 0.310 76 R C 0.834 177.249 176.300 0.192 0.000 1.068 76 R CA -0.027 56.185 56.100 0.187 0.000 0.957 76 R CB 1.381 31.830 30.300 0.247 0.000 1.003 76 R HN 0.822 nan 8.270 nan 0.000 0.454 77 S N 1.582 117.352 115.700 0.117 0.000 2.589 77 S HA 0.047 4.517 4.470 -0.000 0.000 0.256 77 S C 0.137 174.698 174.600 -0.065 0.000 1.383 77 S CA 0.276 58.494 58.200 0.029 0.000 0.983 77 S CB 0.519 63.720 63.200 0.001 0.000 0.908 77 S HN 0.601 nan 8.310 nan 0.000 0.572 78 R N 0.711 121.095 120.500 -0.193 0.000 2.692 78 R HA 0.498 4.838 4.340 -0.000 0.000 0.269 78 R C -2.023 174.049 176.300 -0.379 0.000 1.030 78 R CA -0.627 55.210 56.100 -0.439 0.000 0.882 78 R CB 0.870 30.895 30.300 -0.458 0.000 1.250 78 R HN 0.550 nan 8.270 nan 0.000 0.465 79 R N 3.107 123.334 120.500 -0.455 0.000 2.473 79 R HA 0.371 4.711 4.340 -0.000 0.000 0.303 79 R C -0.451 175.623 176.300 -0.377 0.000 1.002 79 R CA -0.445 55.436 56.100 -0.365 0.000 0.884 79 R CB 1.952 32.088 30.300 -0.274 0.000 1.173 79 R HN 0.585 nan 8.270 nan 0.000 0.464 80 V N 0.565 120.238 119.914 -0.401 0.000 3.263 80 V HA 0.348 4.468 4.120 -0.000 0.000 0.248 80 V C 0.801 176.743 176.094 -0.253 0.000 1.145 80 V CA 0.616 62.702 62.300 -0.358 0.000 1.107 80 V CB 0.472 32.037 31.823 -0.429 0.000 0.797 80 V HN 0.907 nan 8.190 nan 0.000 0.467 81 G N -1.041 107.610 108.800 -0.248 0.000 2.414 81 G HA2 0.493 4.453 3.960 -0.000 0.000 0.213 81 G HA3 0.493 4.453 3.960 -0.000 0.000 0.213 81 G C 0.488 175.291 174.900 -0.161 0.000 1.444 81 G CA -0.336 44.661 45.100 -0.171 0.000 1.076 81 G HN 1.046 nan 8.290 nan 0.000 0.638 82 G N 0.036 108.756 108.800 -0.134 0.000 2.322 82 G HA2 0.176 4.136 3.960 -0.000 0.000 0.264 82 G HA3 0.176 4.136 3.960 -0.000 0.000 0.264 82 G C 0.868 175.688 174.900 -0.133 0.000 0.992 82 G CA 1.695 46.730 45.100 -0.108 0.000 0.624 82 G HN 2.536 nan 8.290 nan 0.000 0.543 83 A N -0.196 122.491 122.820 -0.221 0.000 2.343 83 A HA 0.709 5.029 4.320 -0.000 0.000 0.308 83 A C -0.390 176.925 177.584 -0.449 0.000 1.092 83 A CA -0.427 51.426 52.037 -0.308 0.000 0.751 83 A CB 0.845 19.611 19.000 -0.389 0.000 1.203 83 A HN 0.410 nan 8.150 nan 0.000 0.452 84 N N 1.846 120.365 118.700 -0.302 0.000 2.444 84 N HA 0.421 5.161 4.740 -0.000 0.000 0.262 84 N C -1.573 173.861 175.510 -0.126 0.000 0.974 84 N CA -0.203 52.699 53.050 -0.247 0.000 0.933 84 N CB 1.294 39.700 38.487 -0.134 0.000 1.137 84 N HN 0.695 nan 8.380 nan 0.000 0.498 85 Y N 0.810 120.997 120.300 -0.190 0.000 2.341 85 Y HA 0.154 4.704 4.550 0.000 0.000 0.337 85 Y C 0.705 176.455 175.900 -0.250 0.000 1.014 85 Y CA -1.065 56.857 58.100 -0.297 0.000 1.111 85 Y CB 1.596 39.938 38.460 -0.198 0.000 1.194 85 Y HN 0.325 nan 8.280 nan 0.000 0.462 86 Q N 2.725 122.443 119.800 -0.136 0.000 2.938 86 Q HA 0.141 4.481 4.340 -0.000 0.000 0.343 86 Q C -0.269 175.719 176.000 -0.019 0.000 1.185 86 Q CA -0.372 55.392 55.803 -0.064 0.000 0.939 86 Q CB -0.176 28.522 28.738 -0.067 0.000 1.480 86 Q HN 0.415 nan 8.270 nan 0.000 0.442 87 V N 3.449 123.390 119.914 0.044 0.000 2.752 87 V HA -0.024 4.096 4.120 -0.000 0.000 0.306 87 V C -1.628 174.560 176.094 0.156 0.000 1.099 87 V CA -0.247 62.137 62.300 0.141 0.000 1.240 87 V CB -0.143 31.808 31.823 0.213 0.000 0.887 87 V HN 0.429 nan 8.190 nan 0.000 0.499 88 P HA 0.767 nan 4.420 nan 0.000 0.292 88 P C -0.992 176.391 177.300 0.138 0.000 1.308 88 P CA -0.908 62.273 63.100 0.135 0.000 0.933 88 P CB 2.420 34.187 31.700 0.112 0.000 1.217 89 M N -2.330 117.337 119.600 0.112 0.000 3.230 89 M HA 0.330 4.810 4.480 -0.000 0.000 0.268 89 M C -1.532 174.808 176.300 0.067 0.000 0.916 89 M CA -0.868 54.488 55.300 0.093 0.000 0.808 89 M CB 0.907 33.570 32.600 0.106 0.000 1.584 89 M HN 0.046 nan 8.290 nan 0.000 0.568 90 E N 1.198 121.428 120.200 0.049 0.000 2.568 90 E HA 0.273 4.623 4.350 -0.000 0.000 0.262 90 E C -1.065 175.549 176.600 0.025 0.000 0.961 90 E CA 0.159 56.579 56.400 0.034 0.000 0.945 90 E CB 0.932 30.644 29.700 0.021 0.000 0.924 90 E HN 0.359 nan 8.360 nan 0.000 0.467 91 V N 2.833 122.765 119.914 0.029 0.000 2.513 91 V HA 0.110 4.230 4.120 -0.000 0.000 0.299 91 V C 0.293 176.392 176.094 0.009 0.000 1.035 91 V CA -0.568 61.745 62.300 0.022 0.000 0.889 91 V CB 1.868 33.719 31.823 0.047 0.000 0.988 91 V HN 0.655 nan 8.190 nan 0.000 0.440 92 S N 6.296 121.990 115.700 -0.009 0.000 2.562 92 S HA 0.201 4.671 4.470 -0.000 0.000 0.281 92 S C -0.794 173.800 174.600 -0.009 0.000 1.333 92 S CA -0.887 57.304 58.200 -0.015 0.000 1.052 92 S CB 1.023 64.205 63.200 -0.029 0.000 0.884 92 S HN 0.688 nan 8.310 nan 0.000 0.506 93 P HA -0.229 nan 4.420 nan 0.000 0.216 93 P C 1.065 178.359 177.300 -0.011 0.000 1.157 93 P CA 1.470 64.567 63.100 -0.005 0.000 0.880 93 P CB -0.017 31.679 31.700 -0.007 0.000 0.791 94 R N -0.068 120.421 120.500 -0.018 0.000 2.133 94 R HA -0.187 4.153 4.340 -0.000 0.000 0.245 94 R C 2.788 179.069 176.300 -0.032 0.000 1.137 94 R CA 1.948 58.033 56.100 -0.024 0.000 0.947 94 R CB -1.038 29.245 30.300 -0.029 0.000 0.865 94 R HN 0.165 nan 8.270 nan 0.000 0.437 95 R N 1.135 121.613 120.500 -0.036 0.000 2.088 95 R HA -0.207 4.133 4.340 -0.000 0.000 0.232 95 R C 2.355 178.625 176.300 -0.051 0.000 1.136 95 R CA 2.140 58.207 56.100 -0.055 0.000 0.926 95 R CB -0.239 30.032 30.300 -0.048 0.000 0.837 95 R HN 0.329 nan 8.270 nan 0.000 0.429 96 Q N 0.161 119.955 119.800 -0.010 0.000 2.028 96 Q HA -0.409 3.931 4.340 -0.000 0.000 0.215 96 Q C 2.211 178.219 176.000 0.014 0.000 1.041 96 Q CA 2.622 58.443 55.803 0.030 0.000 0.897 96 Q CB -0.496 28.264 28.738 0.038 0.000 1.017 96 Q HN 0.507 nan 8.270 nan 0.000 0.418 97 Q N 0.283 120.084 119.800 0.001 0.000 1.978 97 Q HA -0.258 4.082 4.340 -0.000 0.000 0.211 97 Q C 2.187 178.182 176.000 -0.008 0.000 1.013 97 Q CA 2.542 58.345 55.803 0.000 0.000 0.869 97 Q CB -0.152 28.581 28.738 -0.007 0.000 0.953 97 Q HN 0.358 nan 8.270 nan 0.000 0.415 98 S N 0.787 116.464 115.700 -0.039 0.000 2.414 98 S HA -0.270 4.200 4.470 -0.000 0.000 0.238 98 S C 1.924 176.445 174.600 -0.132 0.000 1.055 98 S CA 1.824 59.980 58.200 -0.072 0.000 1.174 98 S CB -0.864 62.281 63.200 -0.093 0.000 1.087 98 S HN 0.392 nan 8.310 nan 0.000 0.428 99 L N 1.369 122.449 121.223 -0.238 0.000 1.978 99 L HA -0.280 4.060 4.340 -0.000 0.000 0.218 99 L C 2.824 179.534 176.870 -0.266 0.000 1.075 99 L CA 1.481 55.997 54.840 -0.541 0.000 0.767 99 L CB -1.086 40.492 42.059 -0.801 0.000 0.890 99 L HN 0.416 nan 8.230 nan 0.000 0.434 100 A N 0.446 123.292 122.820 0.043 0.000 1.862 100 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 100 A C 2.171 179.883 177.584 0.212 0.000 1.251 100 A CA 2.399 54.580 52.037 0.240 0.000 0.673 100 A CB -1.261 17.826 19.000 0.145 0.000 0.843 100 A HN 0.397 nan 8.150 nan 0.000 0.458 101 L N -1.143 120.181 121.223 0.169 0.000 2.058 101 L HA -0.367 3.973 4.340 -0.000 0.000 0.226 101 L C 2.849 179.848 176.870 0.215 0.000 1.089 101 L CA 2.482 57.486 54.840 0.273 0.000 0.799 101 L CB -0.691 41.482 42.059 0.190 0.000 0.900 101 L HN 0.616 nan 8.230 nan 0.000 0.442 102 R N -0.651 119.880 120.500 0.053 0.000 2.082 102 R HA -0.200 4.140 4.340 -0.000 0.000 0.228 102 R C 2.305 178.674 176.300 0.114 0.000 1.140 102 R CA 1.959 58.051 56.100 -0.014 0.000 0.920 102 R CB -0.417 29.769 30.300 -0.189 0.000 0.828 102 R HN 0.274 nan 8.270 nan 0.000 0.430 103 W N 1.128 122.468 121.300 0.067 0.000 2.274 103 W HA -0.317 4.343 4.660 0.000 0.000 0.333 103 W C 2.208 178.786 176.519 0.099 0.000 1.290 103 W CA 0.969 58.353 57.345 0.066 0.000 1.208 103 W CB -1.291 28.203 29.460 0.056 0.000 1.155 103 W HN 0.235 nan 8.180 nan 0.000 0.462 104 L N -0.206 121.265 121.223 0.413 0.000 2.107 104 L HA -0.356 3.984 4.340 -0.000 0.000 0.242 104 L C 2.272 179.350 176.870 0.347 0.000 1.115 104 L CA 2.636 57.682 54.840 0.342 0.000 0.842 104 L CB -2.207 40.081 42.059 0.382 0.000 0.941 104 L HN -0.060 nan 8.230 nan 0.000 0.448 105 V N -0.429 119.716 119.914 0.385 0.000 2.227 105 V HA -0.396 3.724 4.120 -0.000 0.000 0.249 105 V C 2.612 178.793 176.094 0.146 0.000 1.046 105 V CA 2.423 64.848 62.300 0.208 0.000 1.015 105 V CB -0.824 30.961 31.823 -0.063 0.000 0.648 105 V HN 0.531 nan 8.190 nan 0.000 0.460 106 Q N -0.439 119.430 119.800 0.116 0.000 2.077 106 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 106 Q C 2.377 178.456 176.000 0.133 0.000 0.989 106 Q CA 1.983 57.850 55.803 0.107 0.000 0.853 106 Q CB -0.571 28.234 28.738 0.113 0.000 0.907 106 Q HN 0.715 nan 8.270 nan 0.000 0.418 107 A N 1.193 124.122 122.820 0.182 0.000 1.884 107 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 107 A C 2.309 179.965 177.584 0.120 0.000 1.197 107 A CA 2.143 54.269 52.037 0.149 0.000 0.637 107 A CB -1.163 17.936 19.000 0.164 0.000 0.827 107 A HN 0.466 nan 8.150 nan 0.000 0.450 108 A N 0.004 122.910 122.820 0.144 0.000 1.845 108 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 108 A C 1.857 179.492 177.584 0.086 0.000 1.195 108 A CA 1.679 53.791 52.037 0.125 0.000 0.616 108 A CB -0.836 18.267 19.000 0.171 0.000 0.832 108 A HN 0.600 nan 8.150 nan 0.000 0.443 109 N N -0.020 118.728 118.700 0.080 0.000 2.405 109 N HA -0.213 4.527 4.740 -0.000 0.000 0.189 109 N C 1.745 177.283 175.510 0.046 0.000 1.021 109 N CA 1.514 54.594 53.050 0.050 0.000 0.891 109 N CB -0.323 38.188 38.487 0.040 0.000 0.955 109 N HN 0.691 nan 8.380 nan 0.000 0.443 110 Q N 0.375 120.209 119.800 0.057 0.000 2.123 110 Q HA 0.032 4.372 4.340 -0.000 0.000 0.199 110 Q C 0.611 176.636 176.000 0.042 0.000 0.966 110 Q CA 0.428 56.260 55.803 0.048 0.000 0.845 110 Q CB 0.162 28.933 28.738 0.053 0.000 0.907 110 Q HN 0.355 nan 8.270 nan 0.000 0.439 111 R N 1.179 121.708 120.500 0.047 0.000 2.950 111 R HA -0.107 4.233 4.340 -0.000 0.000 0.277 111 R C -1.625 174.697 176.300 0.035 0.000 0.984 111 R CA 0.043 56.171 56.100 0.047 0.000 1.163 111 R CB -0.286 30.048 30.300 0.057 0.000 1.094 111 R HN 0.156 nan 8.270 nan 0.000 0.482 112 P HA 0.066 nan 4.420 nan 0.000 0.275 112 P C -0.883 176.431 177.300 0.025 0.000 1.310 112 P CA 0.202 63.321 63.100 0.031 0.000 0.904 112 P CB 0.510 32.230 31.700 0.035 0.000 1.381 113 E N 1.163 121.373 120.200 0.017 0.000 2.442 113 E HA 0.005 4.355 4.350 -0.000 0.000 0.262 113 E C 0.730 177.326 176.600 -0.007 0.000 1.004 113 E CA 0.156 56.555 56.400 -0.003 0.000 0.928 113 E CB 0.750 30.405 29.700 -0.074 0.000 0.937 113 E HN 0.225 nan 8.360 nan 0.000 0.446 114 R N 1.639 122.138 120.500 -0.001 0.000 2.335 114 R HA 0.113 4.453 4.340 -0.000 0.000 0.223 114 R C 0.227 176.524 176.300 -0.006 0.000 0.940 114 R CA 0.109 56.209 56.100 0.000 0.000 1.086 114 R CB 0.332 30.637 30.300 0.007 0.000 1.073 114 R HN 0.165 nan 8.270 nan 0.000 0.504 115 R N -0.225 120.264 120.500 -0.019 0.000 2.713 115 R HA 0.233 4.573 4.340 -0.000 0.000 0.282 115 R C 0.320 176.599 176.300 -0.036 0.000 1.472 115 R CA -0.112 55.976 56.100 -0.020 0.000 1.060 115 R CB 1.541 31.831 30.300 -0.015 0.000 1.237 115 R HN 0.030 nan 8.270 nan 0.000 0.484 116 A N 2.649 125.457 122.820 -0.019 0.000 1.900 116 A HA -0.381 3.939 4.320 -0.000 0.000 0.225 116 A C 2.123 179.698 177.584 -0.016 0.000 1.414 116 A CA 2.872 54.902 52.037 -0.013 0.000 0.702 116 A CB -0.738 18.265 19.000 0.006 0.000 0.845 116 A HN 0.805 nan 8.150 nan 0.000 0.478 117 A N -1.196 121.624 122.820 0.000 0.000 1.896 117 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 117 A C 2.269 179.828 177.584 -0.041 0.000 1.206 117 A CA 2.857 54.900 52.037 0.010 0.000 0.647 117 A CB -1.453 17.558 19.000 0.018 0.000 0.828 117 A HN 0.856 nan 8.150 nan 0.000 0.455 118 V N 0.426 120.284 119.914 -0.092 0.000 2.218 118 V HA -0.418 3.702 4.120 -0.000 0.000 0.251 118 V C 2.549 178.359 176.094 -0.473 0.000 1.057 118 V CA 2.578 64.741 62.300 -0.228 0.000 1.022 118 V CB -1.177 30.513 31.823 -0.223 0.000 0.645 118 V HN 0.621 nan 8.190 nan 0.000 0.451 119 R N -0.198 120.069 120.500 -0.388 0.000 2.223 119 R HA -0.241 4.099 4.340 -0.000 0.000 0.229 119 R C 2.179 178.418 176.300 -0.101 0.000 1.105 119 R CA 2.372 58.303 56.100 -0.283 0.000 0.880 119 R CB -1.097 29.149 30.300 -0.088 0.000 0.853 119 R HN 0.404 nan 8.270 nan 0.000 0.429 120 I N 0.970 121.552 120.570 0.021 0.000 2.203 120 I HA -0.386 3.784 4.170 -0.000 0.000 0.237 120 I C 2.686 178.875 176.117 0.120 0.000 0.993 120 I CA 2.023 63.406 61.300 0.139 0.000 1.277 120 I CB -1.984 36.147 38.000 0.218 0.000 0.984 120 I HN 0.361 nan 8.210 nan 0.000 0.402 121 A N 0.426 123.294 122.820 0.080 0.000 1.909 121 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 121 A C 2.219 179.927 177.584 0.205 0.000 1.223 121 A CA 2.456 54.561 52.037 0.113 0.000 0.658 121 A CB -1.518 17.556 19.000 0.123 0.000 0.831 121 A HN 0.684 nan 8.150 nan 0.000 0.462 122 H N -1.790 117.303 119.070 0.039 0.000 2.253 122 H HA -0.179 4.377 4.556 -0.000 0.000 0.296 122 H C 2.312 177.663 175.328 0.039 0.000 1.067 122 H CA 1.326 57.394 56.048 0.033 0.000 1.245 122 H CB -0.174 29.608 29.762 0.034 0.000 1.364 122 H HN 0.556 nan 8.280 nan 0.000 0.494 123 E N 1.153 121.475 120.200 0.204 0.000 2.136 123 E HA -0.200 4.150 4.350 -0.000 0.000 0.202 123 E C 2.264 178.927 176.600 0.106 0.000 1.019 123 E CA 1.139 57.620 56.400 0.136 0.000 0.819 123 E CB -0.393 29.393 29.700 0.143 0.000 0.739 123 E HN 0.350 nan 8.360 nan 0.000 0.458 124 L N -0.274 121.014 121.223 0.109 0.000 1.989 124 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 124 L C 2.731 179.631 176.870 0.049 0.000 1.071 124 L CA 1.930 56.812 54.840 0.070 0.000 0.749 124 L CB -0.558 41.541 42.059 0.067 0.000 0.890 124 L HN 0.334 nan 8.230 nan 0.000 0.431 125 M N -0.111 119.525 119.600 0.060 0.000 2.065 125 M HA -0.262 4.218 4.480 -0.000 0.000 0.259 125 M C 1.803 178.113 176.300 0.017 0.000 1.071 125 M CA 2.185 57.503 55.300 0.030 0.000 1.109 125 M CB -0.310 32.301 32.600 0.019 0.000 1.313 125 M HN 0.191 nan 8.290 nan 0.000 0.408 126 D N 0.884 121.301 120.400 0.028 0.000 2.137 126 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 126 D C 2.053 178.358 176.300 0.009 0.000 0.993 126 D CA 2.183 56.192 54.000 0.016 0.000 0.846 126 D CB -0.799 40.020 40.800 0.032 0.000 0.990 126 D HN 0.562 nan 8.370 nan 0.000 0.448 127 A N 1.225 124.055 122.820 0.017 0.000 1.903 127 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 127 A C 2.343 179.922 177.584 -0.007 0.000 1.191 127 A CA 3.397 55.437 52.037 0.005 0.000 0.638 127 A CB -1.164 17.847 19.000 0.017 0.000 0.823 127 A HN 0.294 nan 8.150 nan 0.000 0.451 128 A N -0.693 122.122 122.820 -0.007 0.000 1.896 128 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 128 A C 2.116 179.691 177.584 -0.016 0.000 1.206 128 A CA 2.316 54.343 52.037 -0.016 0.000 0.647 128 A CB -0.685 18.308 19.000 -0.011 0.000 0.828 128 A HN 0.735 nan 8.150 nan 0.000 0.455 129 E N -2.503 117.690 120.200 -0.012 0.000 2.033 129 E HA 0.171 4.521 4.350 -0.000 0.000 0.189 129 E C 1.398 177.989 176.600 -0.015 0.000 0.979 129 E CA 1.183 57.575 56.400 -0.013 0.000 0.802 129 E CB -0.031 29.661 29.700 -0.013 0.000 0.763 129 E HN 0.687 nan 8.360 nan 0.000 0.449 130 G N 0.911 109.703 108.800 -0.013 0.000 3.033 130 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.208 130 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.208 130 G C 0.599 175.489 174.900 -0.016 0.000 1.006 130 G CA 0.096 45.187 45.100 -0.016 0.000 0.808 130 G HN 0.263 nan 8.290 nan 0.000 0.499 131 K N 1.246 121.638 120.400 -0.013 0.000 2.914 131 K HA 0.431 4.751 4.320 -0.000 0.000 0.246 131 K C 0.820 177.416 176.600 -0.006 0.000 0.949 131 K CA 0.482 56.762 56.287 -0.012 0.000 1.136 131 K CB -0.146 32.347 32.500 -0.012 0.000 0.976 131 K HN 0.442 nan 8.250 nan 0.000 0.473 132 G N -0.383 108.414 108.800 -0.006 0.000 2.356 132 G HA2 0.397 4.357 3.960 -0.000 0.000 0.322 132 G HA3 0.397 4.357 3.960 -0.000 0.000 0.322 132 G C 0.778 175.672 174.900 -0.011 0.000 1.125 132 G CA -0.794 44.308 45.100 0.004 0.000 0.885 132 G HN 0.205 nan 8.290 nan 0.000 0.467 133 G N 1.011 109.810 108.800 -0.002 0.000 2.462 133 G HA2 0.017 3.977 3.960 -0.000 0.000 0.220 133 G HA3 0.017 3.977 3.960 -0.000 0.000 0.220 133 G C 1.809 176.679 174.900 -0.049 0.000 1.121 133 G CA 1.727 46.815 45.100 -0.020 0.000 0.758 133 G HN 0.920 nan 8.290 nan 0.000 0.559 134 A N 0.635 123.439 122.820 -0.028 0.000 1.841 134 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 134 A C 2.572 180.065 177.584 -0.151 0.000 1.199 134 A CA 2.121 54.125 52.037 -0.055 0.000 0.621 134 A CB -0.999 18.021 19.000 0.034 0.000 0.835 134 A HN 0.395 nan 8.150 nan 0.000 0.445 135 V N 0.978 120.833 119.914 -0.098 0.000 2.428 135 V HA -0.365 3.755 4.120 -0.000 0.000 0.255 135 V C 2.448 178.439 176.094 -0.171 0.000 1.080 135 V CA 2.325 64.551 62.300 -0.123 0.000 1.083 135 V CB -1.000 30.782 31.823 -0.068 0.000 0.665 135 V HN 0.461 nan 8.190 nan 0.000 0.461 136 K N 1.029 121.340 120.400 -0.149 0.000 1.980 136 K HA -0.243 4.077 4.320 -0.000 0.000 0.223 136 K C 2.055 178.521 176.600 -0.225 0.000 1.052 136 K CA 2.023 58.223 56.287 -0.145 0.000 0.974 136 K CB -0.710 31.725 32.500 -0.109 0.000 0.734 136 K HN 0.496 nan 8.250 nan 0.000 0.447 137 K N 1.227 121.436 120.400 -0.318 0.000 2.189 137 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 137 K C 2.259 178.487 176.600 -0.620 0.000 1.046 137 K CA 1.508 57.514 56.287 -0.468 0.000 0.928 137 K CB -0.144 31.934 32.500 -0.703 0.000 0.720 137 K HN 0.206 nan 8.250 nan 0.000 0.458 138 K N 1.705 121.721 120.400 -0.640 0.000 1.984 138 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 138 K C 1.854 178.311 176.600 -0.238 0.000 1.046 138 K CA 1.681 57.665 56.287 -0.505 0.000 0.934 138 K CB 0.013 32.328 32.500 -0.308 0.000 0.717 138 K HN 0.186 nan 8.250 nan 0.000 0.438 139 E N 0.583 120.680 120.200 -0.172 0.000 2.110 139 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 139 E C 1.775 178.324 176.600 -0.085 0.000 0.988 139 E CA 1.433 57.775 56.400 -0.097 0.000 0.804 139 E CB -0.139 29.514 29.700 -0.078 0.000 0.745 139 E HN 0.427 nan 8.360 nan 0.000 0.458 140 D N 0.403 120.732 120.400 -0.118 0.000 2.103 140 D HA -0.178 4.462 4.640 -0.000 0.000 0.190 140 D C 1.959 178.229 176.300 -0.049 0.000 0.997 140 D CA 1.766 55.715 54.000 -0.085 0.000 0.833 140 D CB 0.085 40.817 40.800 -0.114 0.000 0.961 140 D HN -0.052 nan 8.370 nan 0.000 0.447 141 V N 0.628 120.506 119.914 -0.059 0.000 2.295 141 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 141 V C 2.243 178.354 176.094 0.028 0.000 1.049 141 V CA 1.950 64.261 62.300 0.020 0.000 1.024 141 V CB -0.681 31.195 31.823 0.089 0.000 0.648 141 V HN 0.291 nan 8.190 nan 0.000 0.447 142 E N -0.144 120.060 120.200 0.006 0.000 2.331 142 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 142 E C 2.240 178.848 176.600 0.014 0.000 1.008 142 E CA 0.622 57.032 56.400 0.017 0.000 0.843 142 E CB -0.136 29.566 29.700 0.003 0.000 0.761 142 E HN 0.541 nan 8.360 nan 0.000 0.507 143 R N -0.314 120.188 120.500 0.004 0.000 2.299 143 R HA 0.073 4.413 4.340 -0.000 0.000 0.197 143 R C 1.469 177.781 176.300 0.021 0.000 0.971 143 R CA 0.267 56.371 56.100 0.007 0.000 1.030 143 R CB 0.251 30.547 30.300 -0.005 0.000 0.932 143 R HN 0.127 nan 8.270 nan 0.000 0.477 144 M N -0.477 119.141 119.600 0.031 0.000 2.492 144 M HA 0.202 4.682 4.480 -0.000 0.000 0.255 144 M C 0.919 177.253 176.300 0.056 0.000 1.139 144 M CA -0.070 55.257 55.300 0.045 0.000 1.096 144 M CB -0.299 32.331 32.600 0.050 0.000 1.360 144 M HN -0.115 nan 8.290 nan 0.000 0.480 145 A N 0.700 123.552 122.820 0.053 0.000 2.332 145 A HA 0.418 4.738 4.320 -0.000 0.000 0.258 145 A C 1.067 178.680 177.584 0.048 0.000 1.087 145 A CA -0.091 51.981 52.037 0.058 0.000 0.802 145 A CB 0.571 19.603 19.000 0.053 0.000 1.042 145 A HN 0.519 nan 8.150 nan 0.000 0.489 146 E N -1.190 119.040 120.200 0.049 0.000 4.807 146 E HA -0.405 3.945 4.350 -0.000 0.000 0.171 146 E C 1.712 178.335 176.600 0.038 0.000 1.266 146 E CA 2.252 58.674 56.400 0.036 0.000 2.327 146 E CB -2.038 27.677 29.700 0.024 0.000 1.829 146 E HN 1.193 nan 8.360 nan 0.000 0.414 147 A N 1.102 123.947 122.820 0.042 0.000 1.884 147 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 147 A C 1.615 179.242 177.584 0.071 0.000 1.197 147 A CA 2.151 54.215 52.037 0.045 0.000 0.637 147 A CB -0.678 18.349 19.000 0.044 0.000 0.827 147 A HN 0.465 nan 8.150 nan 0.000 0.450 148 N N -1.161 117.600 118.700 0.103 0.000 2.327 148 N HA 0.105 4.845 4.740 -0.000 0.000 0.231 148 N C 0.993 176.604 175.510 0.169 0.000 1.130 148 N CA -0.189 52.975 53.050 0.190 0.000 0.845 148 N CB 0.120 38.727 38.487 0.200 0.000 1.073 148 N HN 0.405 nan 8.380 nan 0.000 0.496 149 R N 0.912 121.461 120.500 0.083 0.000 2.397 149 R HA -0.089 4.251 4.340 -0.000 0.000 0.213 149 R C 1.596 177.906 176.300 0.016 0.000 1.102 149 R CA 0.507 56.639 56.100 0.055 0.000 1.040 149 R CB 0.027 30.342 30.300 0.025 0.000 0.844 149 R HN 0.262 nan 8.270 nan 0.000 0.478 150 A N -0.051 122.746 122.820 -0.038 0.000 1.831 150 A HA -0.106 4.214 4.320 -0.000 0.000 0.213 150 A C 1.140 178.613 177.584 -0.185 0.000 1.223 150 A CA 0.678 52.583 52.037 -0.220 0.000 0.604 150 A CB -0.608 18.091 19.000 -0.502 0.000 0.878 150 A HN 0.444 nan 8.150 nan 0.000 0.450 151 Y N 0.995 121.204 120.300 -0.152 0.000 2.665 151 Y HA 0.221 4.771 4.550 -0.000 0.000 0.320 151 Y C 2.318 178.114 175.900 -0.174 0.000 1.204 151 Y CA -0.164 57.747 58.100 -0.315 0.000 1.315 151 Y CB -1.299 37.016 38.460 -0.241 0.000 1.033 151 Y HN 0.326 nan 8.280 nan 0.000 0.509 152 A N 1.013 123.903 122.820 0.116 0.000 1.865 152 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 152 A C 1.941 179.605 177.584 0.133 0.000 1.191 152 A CA 1.839 53.962 52.037 0.144 0.000 0.623 152 A CB -1.199 17.875 19.000 0.124 0.000 0.826 152 A HN 0.692 nan 8.150 nan 0.000 0.444 153 H N -2.099 116.947 119.070 -0.040 0.000 2.559 153 H HA -0.092 4.464 4.556 -0.000 0.000 0.290 153 H C 0.479 175.901 175.328 0.156 0.000 1.073 153 H CA 0.925 56.975 56.048 0.002 0.000 1.205 153 H CB -1.066 28.646 29.762 -0.083 0.000 1.338 153 H HN 0.767 nan 8.280 nan 0.000 0.619 154 Y N 1.003 121.223 120.300 -0.134 0.000 2.607 154 Y HA 0.225 4.775 4.550 0.000 0.000 0.266 154 Y C 0.592 176.551 175.900 0.097 0.000 1.178 154 Y CA -0.803 57.252 58.100 -0.075 0.000 1.226 154 Y CB 0.564 38.976 38.460 -0.080 0.000 1.144 154 Y HN 0.004 nan 8.280 nan 0.000 0.528 155 R N 2.673 123.344 120.500 0.286 0.000 2.483 155 R HA -0.083 4.257 4.340 -0.000 0.000 0.329 155 R C -0.347 176.155 176.300 0.337 0.000 0.961 155 R CA 0.135 56.416 56.100 0.303 0.000 1.041 155 R CB 0.016 30.433 30.300 0.194 0.000 0.930 155 R HN 0.309 nan 8.270 nan 0.000 0.413 156 W N 0.000 121.332 121.300 0.053 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.362 57.345 0.028 0.000 1.226 156 W CB 0.000 29.463 29.460 0.006 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535