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 2wim_1_A DATA FIRST_RESID 19 DATA SEQUENCE ALLQVTISLS KVELSVGESK FFTcTAIGEP ESIDWYNPQG EKIISTQRVV DATA SEQUENCE VQKEGVRSRL TIYNANIEDA GIYRcQATDA KGQTQEATVV LEIYQKLTFR DATA SEQUENCE EVVSPQEFKQ GEDAEVVcRV SSSPAPAVSW LYHXXXXTTI SDNRFAMLAN DATA SEQUENCE NNLQILNINK SDEGIYRcEG RVEARGEIDF RDIIVIVNVP PAISMPQKSF DATA SEQUENCE NATAERGEEM TFScRASGSP EPAISWFRNG KLIEENEKYI LKGSNTELTV DATA SEQUENCE RNIINSDGGP YVcRATNKAG EDEKQAFLQV 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.582 177.584 -0.003 0.000 1.274 19 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 19 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 20 L N -0.358 120.863 121.223 -0.004 0.000 2.192 20 L HA 0.516 4.861 4.340 0.008 0.000 0.250 20 L C -0.011 176.855 176.870 -0.006 0.000 1.114 20 L CA -0.539 54.299 54.840 -0.005 0.000 1.065 20 L CB 0.406 42.462 42.059 -0.005 0.000 1.609 20 L HN 0.462 nan 8.230 nan 0.000 0.495 21 L N 2.727 123.946 121.223 -0.007 0.000 2.559 21 L HA 0.069 4.413 4.340 0.008 0.000 0.282 21 L C -0.361 176.502 176.870 -0.012 0.000 1.232 21 L CA 0.751 55.585 54.840 -0.009 0.000 0.885 21 L CB 0.267 42.321 42.059 -0.009 0.000 1.131 21 L HN 0.802 nan 8.230 nan 0.000 0.498 22 Q N 4.510 124.302 119.800 -0.014 0.000 2.527 22 Q HA 0.439 4.783 4.340 0.008 0.000 0.280 22 Q C -2.294 173.693 176.000 -0.022 0.000 0.977 22 Q CA -0.769 55.024 55.803 -0.017 0.000 0.837 22 Q CB 1.736 30.466 28.738 -0.013 0.000 1.454 22 Q HN 0.379 nan 8.270 nan 0.000 0.387 23 V N 1.832 121.728 119.914 -0.030 0.000 2.680 23 V HA 0.812 4.936 4.120 0.008 0.000 0.309 23 V C 0.010 176.082 176.094 -0.037 0.000 1.052 23 V CA 0.146 62.420 62.300 -0.043 0.000 0.908 23 V CB 1.672 33.454 31.823 -0.070 0.000 1.001 23 V HN 1.012 nan 8.190 nan 0.000 0.431 24 T N 2.643 117.179 114.554 -0.031 0.000 2.883 24 T HA 0.806 5.160 4.350 0.008 0.000 0.296 24 T C -1.136 173.565 174.700 0.001 0.000 1.117 24 T CA -0.626 61.467 62.100 -0.011 0.000 1.006 24 T CB 1.888 70.760 68.868 0.006 0.000 1.191 24 T HN 0.412 nan 8.240 nan 0.000 0.508 25 I N 2.340 122.930 120.570 0.033 0.000 2.582 25 I HA 0.251 4.425 4.170 0.008 0.000 0.292 25 I C 1.677 177.860 176.117 0.110 0.000 1.066 25 I CA -0.972 60.384 61.300 0.094 0.000 1.053 25 I CB 2.668 40.734 38.000 0.110 0.000 1.241 25 I HN 1.010 nan 8.210 nan 0.000 0.421 26 S N 5.745 121.530 115.700 0.143 0.000 2.380 26 S HA -0.105 4.369 4.470 0.008 0.000 0.229 26 S C 0.665 175.313 174.600 0.079 0.000 1.043 26 S CA 1.021 59.273 58.200 0.088 0.000 1.038 26 S CB -0.125 63.104 63.200 0.049 0.000 0.872 26 S HN 0.453 nan 8.310 nan 0.000 0.456 27 L N 0.218 121.532 121.223 0.152 0.000 2.283 27 L HA 0.587 4.932 4.340 0.008 0.000 0.259 27 L C 1.178 178.120 176.870 0.120 0.000 1.027 27 L CA 0.265 55.187 54.840 0.136 0.000 0.828 27 L CB 1.505 43.690 42.059 0.209 0.000 1.380 27 L HN 0.418 nan 8.230 nan 0.000 0.425 28 S N -0.579 115.172 115.700 0.085 0.000 2.830 28 S HA 0.200 4.674 4.470 0.008 0.000 0.249 28 S C 0.341 174.974 174.600 0.055 0.000 1.084 28 S CA -0.175 58.060 58.200 0.059 0.000 0.852 28 S CB 0.762 63.987 63.200 0.041 0.000 0.802 28 S HN 0.537 nan 8.310 nan 0.000 0.481 29 K N 2.029 122.466 120.400 0.063 0.000 2.656 29 K HA 0.557 4.882 4.320 0.008 0.000 0.241 29 K C -1.100 175.550 176.600 0.085 0.000 0.967 29 K CA -0.641 55.684 56.287 0.063 0.000 0.946 29 K CB 1.972 34.499 32.500 0.045 0.000 1.164 29 K HN 0.291 nan 8.250 nan 0.000 0.459 30 V N 1.228 121.213 119.914 0.119 0.000 2.667 30 V HA 0.710 4.835 4.120 0.008 0.000 0.308 30 V C -1.239 174.941 176.094 0.143 0.000 1.048 30 V CA -0.397 61.989 62.300 0.145 0.000 0.928 30 V CB 1.525 33.492 31.823 0.241 0.000 1.004 30 V HN 0.882 nan 8.190 nan 0.000 0.444 31 E N 6.152 126.442 120.200 0.149 0.000 2.302 31 E HA 0.652 5.007 4.350 0.008 0.000 0.263 31 E C -1.008 175.797 176.600 0.342 0.000 0.897 31 E CA -0.878 55.650 56.400 0.215 0.000 0.809 31 E CB 1.897 31.689 29.700 0.153 0.000 1.270 31 E HN 1.002 nan 8.360 nan 0.000 0.410 32 L N 0.150 121.535 121.223 0.270 0.000 2.323 32 L HA 0.759 5.103 4.340 0.008 0.000 0.265 32 L C 0.062 176.703 176.870 -0.381 0.000 1.012 32 L CA -1.070 53.829 54.840 0.098 0.000 0.820 32 L CB 1.932 43.999 42.059 0.014 0.000 1.334 32 L HN 0.501 nan 8.230 nan 0.000 0.427 33 S N 0.415 115.721 115.700 -0.657 0.000 2.596 33 S HA 0.225 4.699 4.470 0.008 0.000 0.260 33 S C -0.124 174.239 174.600 -0.394 0.000 1.336 33 S CA -0.337 57.334 58.200 -0.881 0.000 0.993 33 S CB 1.295 64.188 63.200 -0.512 0.000 0.923 33 S HN 0.622 nan 8.310 nan 0.000 0.567 34 V N 3.121 122.860 119.914 -0.293 0.000 2.530 34 V HA 0.587 4.712 4.120 0.008 0.000 0.282 34 V C 1.251 177.288 176.094 -0.095 0.000 1.048 34 V CA 1.271 63.486 62.300 -0.141 0.000 0.997 34 V CB 0.067 31.834 31.823 -0.093 0.000 0.987 34 V HN 1.411 nan 8.190 nan 0.000 0.477 35 G N 4.510 113.277 108.800 -0.056 0.000 2.284 35 G HA2 -0.189 3.776 3.960 0.008 0.000 0.230 35 G HA3 -0.189 3.776 3.960 0.008 0.000 0.230 35 G C 0.213 175.098 174.900 -0.026 0.000 1.021 35 G CA 0.188 45.270 45.100 -0.030 0.000 0.619 35 G HN 0.767 nan 8.290 nan 0.000 0.510 36 E N 1.341 121.508 120.200 -0.055 0.000 2.418 36 E HA 0.511 4.866 4.350 0.008 0.000 0.261 36 E C 0.386 176.966 176.600 -0.034 0.000 1.070 36 E CA 0.621 56.993 56.400 -0.047 0.000 0.931 36 E CB 1.088 30.744 29.700 -0.074 0.000 0.954 36 E HN 0.403 nan 8.360 nan 0.000 0.439 37 S N 1.174 116.853 115.700 -0.036 0.000 2.715 37 S HA 0.749 5.223 4.470 0.008 0.000 0.307 37 S C -0.246 174.268 174.600 -0.143 0.000 1.119 37 S CA -0.782 57.372 58.200 -0.076 0.000 0.937 37 S CB 2.417 65.598 63.200 -0.031 0.000 1.150 37 S HN 0.413 nan 8.310 nan 0.000 0.521 38 K N 0.236 120.487 120.400 -0.249 0.000 2.703 38 K HA 0.424 4.748 4.320 0.008 0.000 0.285 38 K C -2.079 174.225 176.600 -0.493 0.000 1.014 38 K CA -0.625 55.448 56.287 -0.356 0.000 0.858 38 K CB 0.744 32.964 32.500 -0.467 0.000 1.467 38 K HN 0.549 nan 8.250 nan 0.000 0.383 39 F N 0.283 119.774 119.950 -0.764 0.000 2.579 39 F HA 0.823 5.355 4.527 0.008 0.000 0.324 39 F C -1.355 173.890 175.800 -0.925 0.000 1.058 39 F CA -1.136 56.416 58.000 -0.746 0.000 0.944 39 F CB 0.901 39.655 39.000 -0.410 0.000 1.245 39 F HN 0.222 nan 8.300 nan 0.000 0.477 40 F N -0.581 119.273 119.950 -0.160 0.000 2.565 40 F HA 0.692 5.224 4.527 0.007 0.000 0.313 40 F C -0.393 175.476 175.800 0.116 0.000 1.091 40 F CA -0.990 56.946 58.000 -0.108 0.000 0.915 40 F CB 2.560 41.507 39.000 -0.087 0.000 1.208 40 F HN 0.528 nan 8.300 nan 0.000 0.453 41 T N 0.797 115.555 114.554 0.340 0.000 2.807 41 T HA 0.338 4.693 4.350 0.008 0.000 0.279 41 T C -1.248 173.652 174.700 0.333 0.000 0.993 41 T CA -0.566 61.738 62.100 0.339 0.000 0.970 41 T CB 1.439 70.438 68.868 0.218 0.000 0.950 41 T HN 0.803 nan 8.240 nan 0.000 0.441 42 c N 4.525 123.321 118.600 0.326 0.000 2.258 42 c HA 0.578 5.152 4.570 0.008 0.000 0.321 42 c C 0.517 174.642 174.090 0.059 0.000 1.168 42 c CA -0.284 56.114 56.329 0.115 0.000 1.531 42 c CB -1.534 40.904 42.510 -0.120 0.000 2.095 42 c HN 0.931 nan 8.230 nan 0.000 0.449 43 T N 4.781 119.360 114.554 0.042 0.000 2.856 43 T HA 0.547 4.902 4.350 0.008 0.000 0.292 43 T C 0.273 174.970 174.700 -0.005 0.000 0.980 43 T CA -0.100 62.016 62.100 0.027 0.000 1.091 43 T CB 1.223 70.110 68.868 0.033 0.000 0.936 43 T HN 0.908 nan 8.240 nan 0.000 0.503 44 A N 3.976 126.793 122.820 -0.006 0.000 2.923 44 A HA 0.512 4.836 4.320 0.008 0.000 0.343 44 A C 0.020 177.600 177.584 -0.006 0.000 1.199 44 A CA -0.674 51.353 52.037 -0.017 0.000 0.878 44 A CB -0.637 18.349 19.000 -0.023 0.000 1.104 44 A HN 0.750 nan 8.150 nan 0.000 0.483 45 I N 2.069 122.636 120.570 -0.004 0.000 2.792 45 I HA 0.378 4.552 4.170 0.008 0.000 0.284 45 I C 1.199 177.314 176.117 -0.003 0.000 1.166 45 I CA 1.829 63.129 61.300 -0.001 0.000 1.375 45 I CB -0.554 37.446 38.000 0.000 0.000 1.421 45 I HN 0.779 nan 8.210 nan 0.000 0.544 46 G N 5.250 114.049 108.800 -0.001 0.000 2.347 46 G HA2 0.169 4.133 3.960 0.008 0.000 0.224 46 G HA3 0.169 4.133 3.960 0.008 0.000 0.224 46 G C -1.079 173.821 174.900 0.000 0.000 1.318 46 G CA -0.423 44.677 45.100 -0.001 0.000 1.016 46 G HN 0.578 nan 8.290 nan 0.000 0.469 47 E N 0.730 120.930 120.200 -0.000 0.000 3.651 47 E HA 0.387 4.741 4.350 0.008 0.000 0.220 47 E C -2.744 173.857 176.600 0.001 0.000 1.222 47 E CA -1.660 54.741 56.400 0.001 0.000 1.114 47 E CB 2.031 31.732 29.700 0.002 0.000 1.278 47 E HN 0.399 nan 8.360 nan 0.000 0.412 48 P HA 0.057 nan 4.420 nan 0.000 0.271 48 P C 0.042 177.343 177.300 0.002 0.000 1.218 48 P CA -0.092 63.007 63.100 -0.002 0.000 0.780 48 P CB 1.337 33.033 31.700 -0.006 0.000 0.901 49 E N -0.335 119.868 120.200 0.003 0.000 2.473 49 E HA 0.066 4.421 4.350 0.008 0.000 0.204 49 E C 0.533 177.137 176.600 0.008 0.000 0.994 49 E CA 0.405 56.809 56.400 0.006 0.000 0.945 49 E CB 0.352 30.056 29.700 0.007 0.000 0.990 49 E HN 0.421 nan 8.360 nan 0.000 0.493 50 S N 0.812 116.515 115.700 0.006 0.000 2.557 50 S HA 0.640 5.114 4.470 0.008 0.000 0.291 50 S C -1.186 173.411 174.600 -0.005 0.000 1.116 50 S CA -0.744 57.460 58.200 0.007 0.000 0.992 50 S CB 0.497 63.706 63.200 0.016 0.000 1.028 50 S HN -0.013 nan 8.310 nan 0.000 0.484 51 I N 3.104 123.668 120.570 -0.010 0.000 2.529 51 I HA 0.505 4.679 4.170 0.008 0.000 0.284 51 I C -1.587 174.498 176.117 -0.053 0.000 1.088 51 I CA -0.391 60.885 61.300 -0.040 0.000 1.062 51 I CB 1.851 39.836 38.000 -0.024 0.000 1.218 51 I HN 0.513 nan 8.210 nan 0.000 0.442 52 D N 4.015 124.349 120.400 -0.110 0.000 2.819 52 D HA 0.559 5.203 4.640 0.008 0.000 0.232 52 D C -1.309 174.805 176.300 -0.311 0.000 1.160 52 D CA -0.383 53.512 54.000 -0.174 0.000 0.858 52 D CB 1.402 42.072 40.800 -0.216 0.000 1.610 52 D HN 0.297 nan 8.370 nan 0.000 0.481 53 W N 0.788 121.913 121.300 -0.292 0.000 2.390 53 W HA 0.621 5.286 4.660 0.007 0.000 0.362 53 W C -0.624 175.581 176.519 -0.524 0.000 1.206 53 W CA -0.212 57.013 57.345 -0.200 0.000 1.355 53 W CB 0.790 30.224 29.460 -0.044 0.000 1.278 53 W HN 0.280 nan 8.180 nan 0.000 0.653 54 Y N 1.038 121.581 120.300 0.405 0.000 2.479 54 Y HA 0.157 4.712 4.550 0.007 0.000 0.338 54 Y C 0.094 176.109 175.900 0.190 0.000 1.055 54 Y CA -1.611 56.618 58.100 0.215 0.000 1.023 54 Y CB 0.895 39.411 38.460 0.095 0.000 1.287 54 Y HN 0.395 nan 8.280 nan 0.000 0.447 55 N N 2.148 120.969 118.700 0.202 0.000 2.354 55 N HA 0.267 5.012 4.740 0.008 0.000 0.246 55 N C -2.453 172.892 175.510 -0.275 0.000 1.285 55 N CA -1.984 50.997 53.050 -0.114 0.000 0.925 55 N CB 0.270 38.753 38.487 -0.006 0.000 1.174 55 N HN 0.195 nan 8.380 nan 0.000 0.478 56 P HA -0.077 nan 4.420 nan 0.000 0.229 56 P C 0.410 177.620 177.300 -0.150 0.000 1.150 56 P CA 1.127 64.025 63.100 -0.337 0.000 0.765 56 P CB 0.168 31.661 31.700 -0.345 0.000 0.783 57 Q N -1.710 118.031 119.800 -0.098 0.000 2.376 57 Q HA 0.297 4.642 4.340 0.008 0.000 0.206 57 Q C 1.448 177.440 176.000 -0.014 0.000 0.921 57 Q CA 0.908 56.687 55.803 -0.040 0.000 0.911 57 Q CB -0.382 28.347 28.738 -0.015 0.000 1.032 57 Q HN 0.188 nan 8.270 nan 0.000 0.510 58 G N 0.577 109.386 108.800 0.014 0.000 2.131 58 G HA2 -0.220 3.744 3.960 0.008 0.000 0.201 58 G HA3 -0.220 3.744 3.960 0.008 0.000 0.201 58 G C -0.659 174.327 174.900 0.144 0.000 1.000 58 G CA -0.204 44.917 45.100 0.034 0.000 0.680 58 G HN 0.303 nan 8.290 nan 0.000 0.514 59 E N 0.319 120.630 120.200 0.185 0.000 2.216 59 E HA 0.409 4.764 4.350 0.008 0.000 0.279 59 E C 0.313 177.075 176.600 0.271 0.000 0.997 59 E CA -0.837 55.684 56.400 0.201 0.000 0.817 59 E CB 1.458 31.223 29.700 0.108 0.000 1.096 59 E HN 0.259 nan 8.360 nan 0.000 0.393 60 K N 4.797 125.326 120.400 0.215 0.000 2.307 60 K HA 0.053 4.377 4.320 0.008 0.000 0.285 60 K C -0.264 176.295 176.600 -0.069 0.000 1.073 60 K CA -0.230 55.983 56.287 -0.123 0.000 0.996 60 K CB -0.125 32.322 32.500 -0.089 0.000 0.994 60 K HN 0.544 nan 8.250 nan 0.000 0.452 61 I N 4.820 125.360 120.570 -0.050 0.000 2.996 61 I HA -0.235 3.939 4.170 0.008 0.000 0.310 61 I C 0.564 176.692 176.117 0.018 0.000 1.225 61 I CA 0.425 61.747 61.300 0.036 0.000 1.442 61 I CB -0.040 38.016 38.000 0.094 0.000 1.334 61 I HN 0.565 nan 8.210 nan 0.000 0.550 62 I N 5.799 126.386 120.570 0.029 0.000 2.648 62 I HA 0.221 4.396 4.170 0.008 0.000 0.304 62 I C 0.317 176.449 176.117 0.026 0.000 1.009 62 I CA 0.091 61.406 61.300 0.024 0.000 1.114 62 I CB 1.981 39.996 38.000 0.024 0.000 1.293 62 I HN 0.452 nan 8.210 nan 0.000 0.449 63 S N 2.430 118.144 115.700 0.023 0.000 2.548 63 S HA 0.538 5.013 4.470 0.008 0.000 0.277 63 S C -0.397 174.217 174.600 0.024 0.000 1.315 63 S CA 0.014 58.227 58.200 0.022 0.000 1.050 63 S CB -0.022 63.191 63.200 0.022 0.000 0.918 63 S HN 0.685 nan 8.310 nan 0.000 0.497 64 T N 2.958 117.530 114.554 0.030 0.000 2.909 64 T HA 0.225 4.579 4.350 0.008 0.000 0.299 64 T C 0.884 175.608 174.700 0.041 0.000 1.073 64 T CA -0.708 61.410 62.100 0.030 0.000 0.999 64 T CB 1.750 70.637 68.868 0.033 0.000 1.098 64 T HN 0.730 nan 8.240 nan 0.000 0.477 65 Q N 1.912 121.722 119.800 0.016 0.000 2.515 65 Q HA -0.093 4.251 4.340 0.008 0.000 0.215 65 Q C 1.731 177.734 176.000 0.005 0.000 0.983 65 Q CA 1.293 57.091 55.803 -0.009 0.000 0.905 65 Q CB 0.090 28.793 28.738 -0.059 0.000 0.961 65 Q HN 0.536 nan 8.270 nan 0.000 0.503 66 R N 0.013 120.556 120.500 0.071 0.000 2.195 66 R HA 0.203 4.548 4.340 0.008 0.000 0.197 66 R C -0.507 175.937 176.300 0.239 0.000 0.990 66 R CA 0.339 56.535 56.100 0.160 0.000 1.048 66 R CB 1.056 31.407 30.300 0.084 0.000 0.997 66 R HN 0.139 nan 8.270 nan 0.000 0.502 67 V N 2.600 122.590 119.914 0.128 0.000 2.340 67 V HA 0.320 4.444 4.120 0.008 0.000 0.277 67 V C -0.780 175.336 176.094 0.036 0.000 1.017 67 V CA -0.659 61.676 62.300 0.058 0.000 0.820 67 V CB 1.589 33.432 31.823 0.033 0.000 1.028 67 V HN -0.070 nan 8.190 nan 0.000 0.436 68 V N 5.381 125.313 119.914 0.030 0.000 2.472 68 V HA 0.547 4.672 4.120 0.008 0.000 0.290 68 V C -0.115 175.954 176.094 -0.040 0.000 1.037 68 V CA -0.650 61.667 62.300 0.028 0.000 0.908 68 V CB 2.101 33.981 31.823 0.095 0.000 0.985 68 V HN 0.482 nan 8.190 nan 0.000 0.454 69 V N 4.730 124.635 119.914 -0.016 0.000 2.407 69 V HA 0.413 4.538 4.120 0.008 0.000 0.291 69 V C -0.480 175.635 176.094 0.036 0.000 1.018 69 V CA -0.567 61.728 62.300 -0.008 0.000 0.842 69 V CB 1.609 33.445 31.823 0.021 0.000 0.996 69 V HN 1.002 nan 8.190 nan 0.000 0.426 70 Q N 4.191 124.019 119.800 0.047 0.000 2.307 70 Q HA 0.563 4.908 4.340 0.008 0.000 0.262 70 Q C -0.503 175.549 176.000 0.087 0.000 0.961 70 Q CA -0.541 55.294 55.803 0.052 0.000 0.882 70 Q CB 2.232 30.987 28.738 0.029 0.000 1.264 70 Q HN 0.320 nan 8.270 nan 0.000 0.446 71 K N 2.655 123.098 120.400 0.073 0.000 2.394 71 K HA 0.372 4.697 4.320 0.008 0.000 0.260 71 K C -1.471 175.162 176.600 0.056 0.000 0.967 71 K CA -0.331 56.004 56.287 0.079 0.000 0.855 71 K CB 1.516 34.060 32.500 0.072 0.000 1.101 71 K HN 0.811 nan 8.250 nan 0.000 0.433 72 E N 2.116 122.350 120.200 0.057 0.000 2.340 72 E HA 0.490 4.844 4.350 0.008 0.000 0.273 72 E C 0.452 177.076 176.600 0.040 0.000 0.891 72 E CA -0.332 56.093 56.400 0.042 0.000 0.757 72 E CB 1.110 30.833 29.700 0.038 0.000 1.231 72 E HN 0.643 nan 8.360 nan 0.000 0.439 73 G N 1.898 110.716 108.800 0.030 0.000 2.692 73 G HA2 -0.375 3.589 3.960 0.008 0.000 0.339 73 G HA3 -0.375 3.589 3.960 0.008 0.000 0.339 73 G C 0.686 175.601 174.900 0.026 0.000 1.226 73 G CA 0.680 45.795 45.100 0.026 0.000 0.979 73 G HN 0.780 nan 8.290 nan 0.000 0.549 74 V N 2.034 121.964 119.914 0.027 0.000 3.346 74 V HA 0.407 4.532 4.120 0.008 0.000 0.309 74 V C 1.074 177.185 176.094 0.029 0.000 1.457 74 V CA 0.797 63.110 62.300 0.022 0.000 1.069 74 V CB -0.013 31.819 31.823 0.016 0.000 0.944 74 V HN 0.558 nan 8.190 nan 0.000 0.449 75 R N -0.173 120.355 120.500 0.047 0.000 2.923 75 R HA 0.773 5.118 4.340 0.008 0.000 0.252 75 R C -0.676 175.684 176.300 0.100 0.000 1.130 75 R CA -0.345 55.798 56.100 0.070 0.000 1.043 75 R CB 1.937 32.287 30.300 0.084 0.000 1.205 75 R HN 0.150 nan 8.270 nan 0.000 0.495 76 S N 0.208 116.006 115.700 0.163 0.000 2.603 76 S HA 0.354 4.829 4.470 0.008 0.000 0.274 76 S C -1.468 173.374 174.600 0.404 0.000 1.168 76 S CA -0.841 57.511 58.200 0.254 0.000 0.963 76 S CB 1.132 64.486 63.200 0.257 0.000 1.078 76 S HN 0.570 nan 8.310 nan 0.000 0.477 77 R N 4.433 125.106 120.500 0.288 0.000 2.393 77 R HA 0.625 4.969 4.340 0.008 0.000 0.310 77 R C -1.390 174.948 176.300 0.064 0.000 0.968 77 R CA -0.778 55.463 56.100 0.234 0.000 0.867 77 R CB 1.090 31.490 30.300 0.167 0.000 1.124 77 R HN 0.626 nan 8.270 nan 0.000 0.450 78 L N 4.616 125.772 121.223 -0.111 0.000 2.343 78 L HA 0.494 4.839 4.340 0.008 0.000 0.278 78 L C -1.447 175.285 176.870 -0.230 0.000 0.996 78 L CA -0.163 54.412 54.840 -0.443 0.000 0.831 78 L CB 1.995 43.196 42.059 -1.429 0.000 1.232 78 L HN 0.732 nan 8.230 nan 0.000 0.413 79 T N 6.023 120.443 114.554 -0.223 0.000 2.786 79 T HA 0.511 4.866 4.350 0.008 0.000 0.283 79 T C -0.212 174.285 174.700 -0.339 0.000 0.992 79 T CA -0.288 61.632 62.100 -0.300 0.000 0.954 79 T CB 1.535 70.161 68.868 -0.403 0.000 0.934 79 T HN 0.349 nan 8.240 nan 0.000 0.440 80 I N 3.849 124.224 120.570 -0.325 0.000 2.312 80 I HA 0.339 4.513 4.170 0.008 0.000 0.290 80 I C -0.703 175.263 176.117 -0.252 0.000 1.008 80 I CA -0.723 60.455 61.300 -0.203 0.000 1.226 80 I CB 0.382 38.324 38.000 -0.097 0.000 1.371 80 I HN 0.556 nan 8.210 nan 0.000 0.468 81 Y N 4.675 124.951 120.300 -0.039 0.000 2.323 81 Y HA 0.316 4.871 4.550 0.008 0.000 0.331 81 Y C 0.728 176.611 175.900 -0.027 0.000 1.092 81 Y CA -0.954 57.125 58.100 -0.036 0.000 1.150 81 Y CB 0.597 39.034 38.460 -0.038 0.000 1.200 81 Y HN 0.566 nan 8.280 nan 0.000 0.472 82 N N 0.794 119.571 118.700 0.128 0.000 2.607 82 N HA -0.167 4.578 4.740 0.008 0.000 0.285 82 N C -0.947 174.587 175.510 0.039 0.000 1.151 82 N CA 0.633 53.719 53.050 0.060 0.000 0.749 82 N CB -0.459 38.061 38.487 0.055 0.000 0.923 82 N HN 0.740 nan 8.380 nan 0.000 0.552 83 A N 1.701 124.530 122.820 0.015 0.000 2.454 83 A HA 0.311 4.636 4.320 0.008 0.000 0.260 83 A C 0.947 178.537 177.584 0.010 0.000 1.106 83 A CA -0.390 51.658 52.037 0.018 0.000 0.780 83 A CB 0.255 19.262 19.000 0.013 0.000 1.044 83 A HN 0.684 nan 8.150 nan 0.000 0.498 84 N N 1.392 120.108 118.700 0.027 0.000 2.566 84 N HA 0.299 5.044 4.740 0.008 0.000 0.299 84 N C 0.524 176.053 175.510 0.032 0.000 1.277 84 N CA -0.763 52.300 53.050 0.021 0.000 0.965 84 N CB 0.550 39.053 38.487 0.026 0.000 1.142 84 N HN 0.337 nan 8.380 nan 0.000 0.596 85 I N -0.024 120.563 120.570 0.029 0.000 2.876 85 I HA -0.043 4.132 4.170 0.008 0.000 0.264 85 I C 1.819 177.963 176.117 0.045 0.000 1.204 85 I CA 0.947 62.269 61.300 0.036 0.000 1.485 85 I CB -0.828 37.189 38.000 0.028 0.000 1.103 85 I HN 0.642 nan 8.210 nan 0.000 0.446 86 E N 0.263 120.489 120.200 0.044 0.000 2.511 86 E HA -0.114 4.241 4.350 0.008 0.000 0.196 86 E C 1.271 177.911 176.600 0.067 0.000 1.066 86 E CA 0.507 56.934 56.400 0.044 0.000 0.871 86 E CB -0.158 29.564 29.700 0.037 0.000 0.863 86 E HN 0.400 nan 8.360 nan 0.000 0.520 87 D N -0.254 120.203 120.400 0.095 0.000 2.301 87 D HA 0.115 4.760 4.640 0.008 0.000 0.206 87 D C 0.350 176.782 176.300 0.220 0.000 0.979 87 D CA 0.508 54.610 54.000 0.170 0.000 0.874 87 D CB -0.085 40.803 40.800 0.148 0.000 0.968 87 D HN 0.223 nan 8.370 nan 0.000 0.510 88 A N 0.238 123.142 122.820 0.140 0.000 2.507 88 A HA 0.505 4.830 4.320 0.008 0.000 0.235 88 A C 0.974 178.607 177.584 0.081 0.000 1.070 88 A CA 0.953 53.073 52.037 0.139 0.000 0.768 88 A CB 0.163 19.221 19.000 0.097 0.000 1.011 88 A HN 0.314 nan 8.150 nan 0.000 0.502 89 G N -0.589 108.261 108.800 0.083 0.000 2.357 89 G HA2 0.321 4.286 3.960 0.008 0.000 0.289 89 G HA3 0.321 4.286 3.960 0.008 0.000 0.289 89 G C -1.080 173.810 174.900 -0.017 0.000 1.302 89 G CA -0.557 44.523 45.100 -0.034 0.000 0.936 89 G HN 0.918 nan 8.290 nan 0.000 0.513 90 I N 1.567 122.078 120.570 -0.098 0.000 2.307 90 I HA 0.362 4.536 4.170 0.008 0.000 0.287 90 I C -0.446 175.626 176.117 -0.076 0.000 1.054 90 I CA -0.551 60.736 61.300 -0.020 0.000 1.218 90 I CB 0.547 38.538 38.000 -0.015 0.000 1.398 90 I HN 0.371 nan 8.210 nan 0.000 0.475 91 Y N 5.565 125.893 120.300 0.046 0.000 2.301 91 Y HA 0.542 5.096 4.550 0.007 0.000 0.328 91 Y C 0.342 176.349 175.900 0.179 0.000 1.242 91 Y CA -0.407 57.785 58.100 0.154 0.000 1.323 91 Y CB 0.838 39.390 38.460 0.153 0.000 1.266 91 Y HN 0.403 nan 8.280 nan 0.000 0.527 92 R N 0.842 121.572 120.500 0.383 0.000 2.538 92 R HA 0.473 4.818 4.340 0.008 0.000 0.292 92 R C -1.701 174.590 176.300 -0.015 0.000 1.008 92 R CA -0.491 55.697 56.100 0.147 0.000 0.896 92 R CB 1.623 31.983 30.300 0.102 0.000 1.187 92 R HN 0.699 nan 8.270 nan 0.000 0.440 93 c N 2.617 120.925 118.600 -0.486 0.000 2.350 93 c HA 0.476 5.051 4.570 0.008 0.000 0.348 93 c C -0.475 173.438 174.090 -0.296 0.000 1.260 93 c CA 0.018 55.878 56.329 -0.782 0.000 1.966 93 c CB 0.709 42.476 42.510 -1.237 0.000 2.380 93 c HN 0.876 nan 8.230 nan 0.000 0.535 94 Q N 3.737 123.439 119.800 -0.163 0.000 2.263 94 Q HA 0.627 4.971 4.340 0.008 0.000 0.262 94 Q C -1.232 174.751 176.000 -0.029 0.000 0.984 94 Q CA -0.307 55.473 55.803 -0.038 0.000 0.813 94 Q CB 1.753 30.542 28.738 0.086 0.000 1.299 94 Q HN 0.952 nan 8.270 nan 0.000 0.428 95 A N 2.380 125.174 122.820 -0.043 0.000 2.311 95 A HA 0.933 5.257 4.320 0.008 0.000 0.334 95 A C -0.778 176.799 177.584 -0.012 0.000 1.139 95 A CA -0.385 51.633 52.037 -0.031 0.000 0.830 95 A CB 2.094 21.069 19.000 -0.041 0.000 1.234 95 A HN 0.616 nan 8.150 nan 0.000 0.483 96 T N 1.547 116.098 114.554 -0.005 0.000 3.237 96 T HA 0.418 4.773 4.350 0.008 0.000 0.319 96 T C -1.079 173.622 174.700 0.001 0.000 1.037 96 T CA -0.596 61.504 62.100 -0.000 0.000 1.048 96 T CB 1.063 69.936 68.868 0.008 0.000 1.081 96 T HN 0.871 nan 8.240 nan 0.000 0.455 97 D N 2.158 122.557 120.400 -0.001 0.000 2.440 97 D HA 0.493 5.138 4.640 0.008 0.000 0.269 97 D C 1.661 177.962 176.300 0.002 0.000 1.249 97 D CA -0.403 53.597 54.000 0.000 0.000 1.055 97 D CB 0.125 40.924 40.800 -0.002 0.000 1.104 97 D HN 0.449 nan 8.370 nan 0.000 0.561 98 A N -0.919 121.903 122.820 0.002 0.000 1.972 98 A HA -0.115 4.209 4.320 0.008 0.000 0.219 98 A C 1.329 178.915 177.584 0.002 0.000 1.169 98 A CA 1.383 53.422 52.037 0.003 0.000 0.635 98 A CB -0.697 18.305 19.000 0.003 0.000 0.810 98 A HN 0.581 nan 8.150 nan 0.000 0.446 99 K N -1.150 119.250 120.400 0.001 0.000 2.132 99 K HA 0.290 4.614 4.320 0.008 0.000 0.240 99 K C 1.241 177.840 176.600 -0.001 0.000 1.036 99 K CA 0.395 56.681 56.287 -0.000 0.000 0.888 99 K CB 0.281 32.780 32.500 -0.002 0.000 1.071 99 K HN 0.054 nan 8.250 nan 0.000 0.502 100 G N 0.431 109.230 108.800 -0.002 0.000 2.744 100 G HA2 -0.132 3.832 3.960 0.008 0.000 0.211 100 G HA3 -0.132 3.832 3.960 0.008 0.000 0.211 100 G C 0.282 175.179 174.900 -0.005 0.000 1.143 100 G CA 0.025 45.123 45.100 -0.003 0.000 0.788 100 G HN 0.670 nan 8.290 nan 0.000 0.534 101 Q N 0.681 120.478 119.800 -0.005 0.000 2.315 101 Q HA 0.207 4.551 4.340 0.008 0.000 0.289 101 Q C -0.835 175.160 176.000 -0.009 0.000 1.044 101 Q CA 0.649 56.447 55.803 -0.008 0.000 0.920 101 Q CB 0.305 29.038 28.738 -0.008 0.000 1.214 101 Q HN 0.050 nan 8.270 nan 0.000 0.392 102 T N 5.053 119.599 114.554 -0.013 0.000 3.160 102 T HA 0.177 4.531 4.350 0.008 0.000 0.344 102 T C -0.994 173.692 174.700 -0.022 0.000 0.981 102 T CA -0.623 61.468 62.100 -0.015 0.000 1.170 102 T CB 0.926 69.786 68.868 -0.014 0.000 1.016 102 T HN 0.485 nan 8.240 nan 0.000 0.492 103 Q N 2.285 122.071 119.800 -0.025 0.000 2.221 103 Q HA 0.544 4.889 4.340 0.008 0.000 0.242 103 Q C -0.027 175.948 176.000 -0.043 0.000 0.940 103 Q CA -0.428 55.356 55.803 -0.032 0.000 0.896 103 Q CB 2.048 30.768 28.738 -0.030 0.000 1.226 103 Q HN 0.843 nan 8.270 nan 0.000 0.463 104 E N -0.616 119.553 120.200 -0.051 0.000 2.413 104 E HA 0.775 5.129 4.350 0.008 0.000 0.277 104 E C -1.895 174.662 176.600 -0.071 0.000 0.958 104 E CA -0.989 55.370 56.400 -0.068 0.000 0.779 104 E CB 1.606 31.268 29.700 -0.062 0.000 1.278 104 E HN 0.486 nan 8.360 nan 0.000 0.456 105 A N 1.061 123.820 122.820 -0.101 0.000 2.413 105 A HA 0.832 5.156 4.320 0.008 0.000 0.307 105 A C -0.519 177.019 177.584 -0.077 0.000 1.087 105 A CA -0.225 51.763 52.037 -0.082 0.000 0.750 105 A CB 1.881 20.827 19.000 -0.090 0.000 1.296 105 A HN 0.770 nan 8.150 nan 0.000 0.423 106 T N -1.916 112.623 114.554 -0.026 0.000 2.906 106 T HA 0.699 5.053 4.350 0.008 0.000 0.295 106 T C -1.084 173.642 174.700 0.044 0.000 1.061 106 T CA -0.614 61.496 62.100 0.017 0.000 1.000 106 T CB 1.275 70.153 68.868 0.017 0.000 1.103 106 T HN 1.884 nan 8.240 nan 0.000 0.486 107 V N 2.026 121.992 119.914 0.087 0.000 2.841 107 V HA 0.737 4.862 4.120 0.008 0.000 0.310 107 V C -1.316 174.819 176.094 0.069 0.000 1.090 107 V CA -0.701 61.626 62.300 0.045 0.000 0.930 107 V CB 2.096 33.888 31.823 -0.052 0.000 1.014 107 V HN 0.999 nan 8.190 nan 0.000 0.425 108 V N 7.263 127.209 119.914 0.054 0.000 2.370 108 V HA 0.476 4.600 4.120 0.008 0.000 0.279 108 V C -0.247 175.901 176.094 0.090 0.000 1.029 108 V CA -0.529 61.818 62.300 0.079 0.000 0.870 108 V CB 1.279 33.137 31.823 0.057 0.000 0.984 108 V HN 0.746 nan 8.190 nan 0.000 0.451 109 L N 5.629 126.940 121.223 0.146 0.000 2.295 109 L HA 0.604 4.948 4.340 0.008 0.000 0.285 109 L C -0.151 176.810 176.870 0.153 0.000 1.035 109 L CA 0.068 55.003 54.840 0.158 0.000 0.806 109 L CB 1.421 43.615 42.059 0.225 0.000 1.214 109 L HN 0.697 nan 8.230 nan 0.000 0.426 110 E N 5.437 125.727 120.200 0.150 0.000 2.185 110 E HA 0.377 4.732 4.350 0.008 0.000 0.261 110 E C -1.136 175.579 176.600 0.191 0.000 0.879 110 E CA -0.665 55.826 56.400 0.152 0.000 0.756 110 E CB 2.001 31.782 29.700 0.136 0.000 1.152 110 E HN 0.396 nan 8.360 nan 0.000 0.416 111 I N 3.949 124.609 120.570 0.150 0.000 2.342 111 I HA 0.188 4.363 4.170 0.008 0.000 0.291 111 I C -0.325 175.881 176.117 0.149 0.000 1.010 111 I CA -0.231 61.131 61.300 0.103 0.000 1.308 111 I CB -0.095 37.938 38.000 0.055 0.000 1.400 111 I HN 0.429 nan 8.210 nan 0.000 0.488 112 Y N 3.411 123.729 120.300 0.030 0.000 2.857 112 Y HA 0.772 5.328 4.550 0.010 0.000 0.318 112 Y C -0.802 175.109 175.900 0.017 0.000 1.313 112 Y CA -1.435 56.678 58.100 0.022 0.000 1.117 112 Y CB 0.872 39.344 38.460 0.020 0.000 1.344 112 Y HN 0.497 nan 8.280 nan 0.000 0.525 113 Q N 2.191 122.096 119.800 0.176 0.000 2.309 113 Q HA 0.300 4.644 4.340 0.008 0.000 0.270 113 Q C -1.027 175.088 176.000 0.191 0.000 1.023 113 Q CA -0.945 54.882 55.803 0.040 0.000 0.758 113 Q CB 1.630 30.393 28.738 0.041 0.000 1.247 113 Q HN 0.709 nan 8.270 nan 0.000 0.455 114 K N 3.737 124.185 120.400 0.080 0.000 2.455 114 K HA 0.023 4.348 4.320 0.008 0.000 0.269 114 K C -0.659 176.005 176.600 0.107 0.000 0.972 114 K CA -0.284 56.105 56.287 0.169 0.000 0.938 114 K CB 0.416 32.967 32.500 0.085 0.000 0.931 114 K HN 0.745 nan 8.250 nan 0.000 0.507 115 L N 4.221 125.511 121.223 0.111 0.000 2.654 115 L HA 0.008 4.353 4.340 0.008 0.000 0.271 115 L C 0.342 177.264 176.870 0.087 0.000 1.169 115 L CA 0.040 54.918 54.840 0.063 0.000 0.947 115 L CB -0.342 41.798 42.059 0.135 0.000 1.232 115 L HN 0.787 nan 8.230 nan 0.000 0.486 116 T N -0.383 114.155 114.554 -0.027 0.000 2.895 116 T HA 0.515 4.870 4.350 0.008 0.000 0.283 116 T C -0.239 174.394 174.700 -0.112 0.000 1.014 116 T CA -0.521 61.596 62.100 0.030 0.000 1.037 116 T CB 1.259 70.129 68.868 0.003 0.000 1.006 116 T HN 0.241 nan 8.240 nan 0.000 0.468 117 F N 2.017 121.960 119.950 -0.013 0.000 2.627 117 F HA 0.314 4.844 4.527 0.004 0.000 0.329 117 F C 1.209 177.011 175.800 0.003 0.000 1.378 117 F CA -1.295 56.701 58.000 -0.007 0.000 1.134 117 F CB 0.596 39.582 39.000 -0.023 0.000 1.229 117 F HN 0.536 nan 8.300 nan 0.000 0.537 118 R N 0.355 120.912 120.500 0.094 0.000 2.643 118 R HA 0.123 4.467 4.340 0.008 0.000 0.270 118 R C -0.002 176.343 176.300 0.075 0.000 1.061 118 R CA -0.217 55.926 56.100 0.072 0.000 1.107 118 R CB 0.197 30.518 30.300 0.035 0.000 0.999 118 R HN 0.551 nan 8.270 nan 0.000 0.460 119 E N -0.088 120.151 120.200 0.064 0.000 2.197 119 E HA -0.183 4.172 4.350 0.008 0.000 0.184 119 E C -0.559 176.086 176.600 0.075 0.000 1.439 119 E CA 0.812 57.246 56.400 0.057 0.000 0.688 119 E CB -1.188 28.537 29.700 0.042 0.000 1.090 119 E HN 0.543 nan 8.360 nan 0.000 0.341 120 V N -1.360 118.610 119.914 0.093 0.000 2.289 120 V HA 0.497 4.622 4.120 0.008 0.000 0.272 120 V C 0.354 176.505 176.094 0.095 0.000 1.026 120 V CA -0.988 61.383 62.300 0.118 0.000 0.807 120 V CB 1.416 33.347 31.823 0.180 0.000 1.044 120 V HN 0.154 nan 8.190 nan 0.000 0.443 121 V N 3.934 123.894 119.914 0.078 0.000 2.924 121 V HA 0.518 4.642 4.120 0.008 0.000 0.305 121 V C 0.858 176.994 176.094 0.071 0.000 1.073 121 V CA 1.357 63.691 62.300 0.056 0.000 1.098 121 V CB 1.859 33.700 31.823 0.031 0.000 1.000 121 V HN 1.146 nan 8.190 nan 0.000 0.484 122 S N 4.116 119.848 115.700 0.053 0.000 3.339 122 S HA 0.520 4.995 4.470 0.008 0.000 0.221 122 S C -2.395 172.224 174.600 0.032 0.000 1.059 122 S CA -0.499 57.738 58.200 0.062 0.000 1.365 122 S CB 0.758 63.995 63.200 0.062 0.000 1.065 122 S HN 0.770 nan 8.310 nan 0.000 0.618 123 P HA -0.134 nan 4.420 nan 0.000 0.021 123 P C -1.199 176.082 177.300 -0.031 0.000 0.526 123 P CA 0.919 64.028 63.100 0.015 0.000 1.028 123 P CB -1.140 30.562 31.700 0.003 0.000 1.873 124 Q N 1.210 120.996 119.800 -0.024 0.000 2.296 124 Q HA 0.154 4.499 4.340 0.008 0.000 0.262 124 Q C 0.484 176.256 176.000 -0.380 0.000 0.981 124 Q CA 0.118 55.811 55.803 -0.184 0.000 0.905 124 Q CB 0.938 29.657 28.738 -0.031 0.000 1.186 124 Q HN 0.410 nan 8.270 nan 0.000 0.399 125 E N 2.082 121.910 120.200 -0.620 0.000 2.202 125 E HA 0.553 4.908 4.350 0.008 0.000 0.272 125 E C -1.148 174.920 176.600 -0.886 0.000 0.951 125 E CA -0.429 55.672 56.400 -0.498 0.000 0.813 125 E CB 1.120 30.673 29.700 -0.245 0.000 1.151 125 E HN 0.317 nan 8.360 nan 0.000 0.398 126 F N 0.684 120.627 119.950 -0.012 0.000 2.641 126 F HA 0.290 4.822 4.527 0.008 0.000 0.308 126 F C -0.181 175.611 175.800 -0.015 0.000 1.105 126 F CA -0.978 57.008 58.000 -0.023 0.000 0.964 126 F CB 1.487 40.462 39.000 -0.042 0.000 1.294 126 F HN 0.095 nan 8.300 nan 0.000 0.442 127 K N 2.103 122.602 120.400 0.165 0.000 2.248 127 K HA 0.181 4.506 4.320 0.008 0.000 0.281 127 K C 0.911 177.551 176.600 0.067 0.000 1.054 127 K CA -0.175 56.163 56.287 0.085 0.000 0.903 127 K CB 1.375 33.905 32.500 0.051 0.000 1.077 127 K HN 0.757 nan 8.250 nan 0.000 0.474 128 Q N 3.317 123.150 119.800 0.055 0.000 2.346 128 Q HA -0.293 4.051 4.340 0.008 0.000 0.224 128 Q C 1.200 177.208 176.000 0.014 0.000 1.092 128 Q CA 3.049 58.873 55.803 0.036 0.000 0.982 128 Q CB -0.970 27.784 28.738 0.027 0.000 1.085 128 Q HN 0.941 nan 8.270 nan 0.000 0.492 129 G N -0.381 108.424 108.800 0.007 0.000 2.595 129 G HA2 0.019 3.983 3.960 0.008 0.000 0.213 129 G HA3 0.019 3.983 3.960 0.008 0.000 0.213 129 G C 0.185 175.069 174.900 -0.025 0.000 1.141 129 G CA 0.338 45.431 45.100 -0.011 0.000 0.806 129 G HN 0.721 nan 8.290 nan 0.000 0.530 130 E N 0.740 120.935 120.200 -0.009 0.000 2.494 130 E HA -0.011 4.343 4.350 0.008 0.000 0.262 130 E C -1.009 175.552 176.600 -0.065 0.000 1.294 130 E CA 0.111 56.501 56.400 -0.016 0.000 1.062 130 E CB 0.348 30.065 29.700 0.029 0.000 0.982 130 E HN -0.044 nan 8.360 nan 0.000 0.495 131 D N 0.470 120.826 120.400 -0.073 0.000 2.443 131 D HA 0.325 4.969 4.640 0.008 0.000 0.221 131 D C -0.760 175.433 176.300 -0.178 0.000 1.097 131 D CA -0.140 53.781 54.000 -0.132 0.000 0.865 131 D CB 1.202 41.940 40.800 -0.104 0.000 1.034 131 D HN 0.565 nan 8.370 nan 0.000 0.511 132 A N 2.775 125.389 122.820 -0.342 0.000 2.354 132 A HA 0.317 4.642 4.320 0.008 0.000 0.269 132 A C 0.304 177.543 177.584 -0.574 0.000 1.109 132 A CA -0.412 51.225 52.037 -0.667 0.000 0.800 132 A CB 0.671 18.913 19.000 -1.264 0.000 1.045 132 A HN 0.526 nan 8.150 nan 0.000 0.489 133 E N 2.580 122.507 120.200 -0.455 0.000 2.331 133 E HA 0.449 4.804 4.350 0.008 0.000 0.243 133 E C -1.325 175.172 176.600 -0.172 0.000 0.925 133 E CA -0.564 55.674 56.400 -0.271 0.000 0.760 133 E CB 0.894 30.537 29.700 -0.096 0.000 1.254 133 E HN 0.447 nan 8.360 nan 0.000 0.419 134 V N 3.770 123.477 119.914 -0.345 0.000 2.529 134 V HA 0.105 4.230 4.120 0.008 0.000 0.292 134 V C 0.265 176.341 176.094 -0.030 0.000 1.028 134 V CA -0.390 61.807 62.300 -0.172 0.000 1.074 134 V CB 0.959 32.506 31.823 -0.459 0.000 0.958 134 V HN 0.431 nan 8.190 nan 0.000 0.481 135 V N 4.795 124.818 119.914 0.183 0.000 2.398 135 V HA 0.363 4.487 4.120 0.008 0.000 0.286 135 V C -0.070 176.231 176.094 0.345 0.000 1.026 135 V CA -0.327 62.111 62.300 0.230 0.000 0.868 135 V CB 1.543 33.463 31.823 0.162 0.000 0.982 135 V HN 1.054 nan 8.190 nan 0.000 0.443 136 c N 7.391 126.227 118.600 0.392 0.000 2.407 136 c HA 0.506 5.081 4.570 0.008 0.000 0.328 136 c C 0.286 174.480 174.090 0.173 0.000 1.137 136 c CA -0.910 55.619 56.329 0.332 0.000 1.390 136 c CB 0.154 42.878 42.510 0.357 0.000 1.989 136 c HN 0.936 nan 8.230 nan 0.000 0.432 137 R N 4.489 125.057 120.500 0.113 0.000 2.308 137 R HA 0.507 4.852 4.340 0.008 0.000 0.325 137 R C -0.484 175.733 176.300 -0.137 0.000 1.161 137 R CA -0.130 55.980 56.100 0.016 0.000 1.022 137 R CB 0.999 31.323 30.300 0.039 0.000 1.091 137 R HN 0.509 nan 8.270 nan 0.000 0.497 138 V N 1.990 121.743 119.914 -0.269 0.000 2.735 138 V HA 0.721 4.845 4.120 0.008 0.000 0.310 138 V C -1.027 174.869 176.094 -0.329 0.000 1.061 138 V CA -0.349 61.592 62.300 -0.599 0.000 0.913 138 V CB 2.301 33.499 31.823 -1.041 0.000 1.005 138 V HN 0.885 nan 8.190 nan 0.000 0.428 139 S N 3.653 119.174 115.700 -0.297 0.000 2.552 139 S HA 0.899 5.374 4.470 0.008 0.000 0.272 139 S C -0.813 173.732 174.600 -0.091 0.000 1.150 139 S CA -0.149 57.966 58.200 -0.141 0.000 0.849 139 S CB 1.684 64.832 63.200 -0.087 0.000 1.113 139 S HN 1.802 nan 8.310 nan 0.000 0.458 140 S N 0.568 116.248 115.700 -0.034 0.000 2.656 140 S HA 0.720 5.194 4.470 0.008 0.000 0.273 140 S C 0.554 175.180 174.600 0.043 0.000 1.168 140 S CA -0.433 57.780 58.200 0.023 0.000 0.817 140 S CB 0.910 64.133 63.200 0.037 0.000 1.146 140 S HN 0.615 nan 8.310 nan 0.000 0.475 141 S N 1.442 117.199 115.700 0.095 0.000 2.436 141 S HA 0.126 4.601 4.470 0.008 0.000 0.215 141 S C -1.919 172.712 174.600 0.051 0.000 1.047 141 S CA 1.116 59.370 58.200 0.090 0.000 1.086 141 S CB -1.466 61.831 63.200 0.162 0.000 1.072 141 S HN 0.692 nan 8.310 nan 0.000 0.411 142 P HA 0.242 nan 4.420 nan 0.000 0.267 142 P C -1.161 176.147 177.300 0.013 0.000 1.209 142 P CA 0.041 63.151 63.100 0.016 0.000 0.763 142 P CB 0.281 31.980 31.700 -0.002 0.000 0.816 143 A N 6.934 129.760 122.820 0.010 0.000 2.592 143 A HA 0.056 4.380 4.320 0.008 0.000 0.250 143 A C -1.472 176.112 177.584 -0.000 0.000 1.017 143 A CA -0.512 51.527 52.037 0.004 0.000 0.794 143 A CB -1.255 17.748 19.000 0.006 0.000 0.917 143 A HN 0.427 nan 8.150 nan 0.000 0.515 144 P HA 0.268 nan 4.420 nan 0.000 0.269 144 P C -0.405 176.893 177.300 -0.004 0.000 1.217 144 P CA 0.141 63.232 63.100 -0.015 0.000 0.783 144 P CB 0.743 32.411 31.700 -0.053 0.000 0.898 145 A N 2.412 125.234 122.820 0.005 0.000 2.508 145 A HA 0.460 4.784 4.320 0.008 0.000 0.336 145 A C 0.111 177.705 177.584 0.017 0.000 1.360 145 A CA -0.612 51.435 52.037 0.017 0.000 0.841 145 A CB -0.137 18.875 19.000 0.020 0.000 1.136 145 A HN 0.289 nan 8.150 nan 0.000 0.489 146 V N 1.070 120.994 119.914 0.018 0.000 3.264 146 V HA 0.736 4.860 4.120 0.008 0.000 0.304 146 V C 0.823 176.927 176.094 0.017 0.000 1.086 146 V CA -0.048 62.248 62.300 -0.005 0.000 1.090 146 V CB 1.553 33.373 31.823 -0.005 0.000 1.112 146 V HN 0.921 nan 8.190 nan 0.000 0.472 147 S N 0.340 115.997 115.700 -0.073 0.000 2.556 147 S HA 0.522 4.997 4.470 0.008 0.000 0.280 147 S C -2.374 172.142 174.600 -0.139 0.000 1.141 147 S CA -0.649 57.553 58.200 0.003 0.000 0.883 147 S CB 0.888 64.103 63.200 0.024 0.000 1.103 147 S HN 0.555 nan 8.310 nan 0.000 0.453 148 W N 4.269 125.626 121.300 0.095 0.000 2.532 148 W HA 0.701 5.364 4.660 0.005 0.000 0.321 148 W C -0.664 175.895 176.519 0.066 0.000 1.037 148 W CA -0.542 56.873 57.345 0.117 0.000 1.220 148 W CB 1.368 30.932 29.460 0.173 0.000 1.361 148 W HN 0.508 nan 8.180 nan 0.000 0.468 149 L N 2.824 124.165 121.223 0.198 0.000 2.354 149 L HA 0.431 4.776 4.340 0.008 0.000 0.269 149 L C -0.218 176.575 176.870 -0.129 0.000 1.005 149 L CA -1.002 53.851 54.840 0.022 0.000 0.819 149 L CB 1.822 43.842 42.059 -0.065 0.000 1.311 149 L HN 0.487 nan 8.230 nan 0.000 0.423 150 Y N 0.175 120.144 120.300 -0.552 0.000 2.589 150 Y HA 0.255 4.808 4.550 0.005 0.000 0.271 150 Y C 0.664 176.031 175.900 -0.888 0.000 1.107 150 Y CA 0.035 57.544 58.100 -0.985 0.000 1.273 150 Y CB 0.700 38.292 38.460 -1.446 0.000 1.266 150 Y HN 0.506 nan 8.280 nan 0.000 0.504 157 T N 1.468 116.093 114.554 0.118 0.000 2.667 157 T HA 0.630 4.985 4.350 0.008 0.000 0.305 157 T C -0.906 173.847 174.700 0.088 0.000 1.022 157 T CA 0.193 62.343 62.100 0.084 0.000 0.995 157 T CB 0.290 69.197 68.868 0.064 0.000 1.026 157 T HN 0.220 nan 8.240 nan 0.000 0.527 158 I N 0.904 121.515 120.570 0.069 0.000 2.787 158 I HA 0.509 4.683 4.170 0.008 0.000 0.294 158 I C -1.287 174.851 176.117 0.036 0.000 1.365 158 I CA 0.092 61.391 61.300 -0.002 0.000 1.029 158 I CB 2.231 40.173 38.000 -0.096 0.000 1.313 158 I HN 0.729 nan 8.210 nan 0.000 0.431 159 S N 2.838 118.543 115.700 0.008 0.000 2.927 159 S HA 0.267 4.741 4.470 0.008 0.000 0.136 159 S C -1.502 173.146 174.600 0.081 0.000 0.831 159 S CA -0.773 57.476 58.200 0.081 0.000 0.882 159 S CB -0.632 62.614 63.200 0.075 0.000 1.612 159 S HN 0.492 nan 8.310 nan 0.000 0.579 160 D N 2.004 122.486 120.400 0.137 0.000 3.035 160 D HA 0.374 5.019 4.640 0.008 0.000 0.290 160 D C 0.545 176.952 176.300 0.177 0.000 1.360 160 D CA -0.361 53.720 54.000 0.135 0.000 0.862 160 D CB -0.488 40.371 40.800 0.098 0.000 1.078 160 D HN 0.670 nan 8.370 nan 0.000 0.487 161 N N 0.138 118.916 118.700 0.129 0.000 2.678 161 N HA -0.303 4.441 4.740 0.008 0.000 0.250 161 N C 1.181 176.730 175.510 0.065 0.000 1.136 161 N CA 0.652 53.750 53.050 0.080 0.000 0.757 161 N CB -0.220 38.298 38.487 0.051 0.000 1.135 161 N HN 0.205 nan 8.380 nan 0.000 0.565 162 R N -1.050 119.519 120.500 0.114 0.000 2.612 162 R HA 0.251 4.596 4.340 0.008 0.000 0.260 162 R C -0.880 175.274 176.300 -0.243 0.000 0.943 162 R CA -0.029 56.032 56.100 -0.066 0.000 1.036 162 R CB 0.688 30.933 30.300 -0.091 0.000 1.520 162 R HN 0.024 nan 8.270 nan 0.000 0.563 163 F N 0.892 120.825 119.950 -0.028 0.000 2.458 163 F HA 0.726 5.260 4.527 0.010 0.000 0.336 163 F C 0.006 175.785 175.800 -0.035 0.000 1.114 163 F CA -0.928 57.047 58.000 -0.041 0.000 0.987 163 F CB 2.182 41.185 39.000 0.004 0.000 1.130 163 F HN -0.081 nan 8.300 nan 0.000 0.458 164 A N 3.856 126.721 122.820 0.075 0.000 2.547 164 A HA 0.637 4.962 4.320 0.008 0.000 0.297 164 A C -1.404 176.180 177.584 0.001 0.000 1.056 164 A CA -0.722 51.342 52.037 0.045 0.000 0.688 164 A CB 1.710 20.720 19.000 0.016 0.000 1.282 164 A HN 0.821 nan 8.150 nan 0.000 0.400 165 M N 3.451 123.079 119.600 0.047 0.000 2.084 165 M HA 0.420 4.904 4.480 0.008 0.000 0.351 165 M C -0.795 175.535 176.300 0.050 0.000 1.240 165 M CA -0.476 54.862 55.300 0.063 0.000 1.083 165 M CB 0.015 32.722 32.600 0.178 0.000 1.593 165 M HN 0.675 nan 8.290 nan 0.000 0.463 166 L N 3.415 124.653 121.223 0.025 0.000 2.474 166 L HA 0.198 4.543 4.340 0.008 0.000 0.259 166 L C 1.498 178.398 176.870 0.050 0.000 1.232 166 L CA -0.361 54.493 54.840 0.024 0.000 0.821 166 L CB 0.062 42.123 42.059 0.004 0.000 1.108 166 L HN 0.843 nan 8.230 nan 0.000 0.495 167 A N 1.078 123.920 122.820 0.037 0.000 2.178 167 A HA -0.163 4.162 4.320 0.008 0.000 0.218 167 A C 1.525 179.136 177.584 0.046 0.000 1.157 167 A CA 1.644 53.705 52.037 0.040 0.000 0.689 167 A CB -1.165 17.851 19.000 0.027 0.000 0.787 167 A HN 0.988 nan 8.150 nan 0.000 0.465 168 N N -2.831 115.900 118.700 0.051 0.000 2.236 168 N HA 0.024 4.768 4.740 0.008 0.000 0.196 168 N C 0.317 175.880 175.510 0.089 0.000 1.114 168 N CA 0.355 53.438 53.050 0.056 0.000 0.859 168 N CB 0.156 38.670 38.487 0.046 0.000 0.982 168 N HN 0.217 nan 8.380 nan 0.000 0.493 169 N N -0.606 118.168 118.700 0.123 0.000 2.926 169 N HA -0.181 4.563 4.740 0.008 0.000 0.192 169 N C -1.072 174.659 175.510 0.369 0.000 1.055 169 N CA 0.747 53.927 53.050 0.217 0.000 1.022 169 N CB -1.590 36.996 38.487 0.165 0.000 0.974 169 N HN 0.505 nan 8.380 nan 0.000 0.569 170 N N 1.449 120.282 118.700 0.222 0.000 2.479 170 N HA 0.342 5.086 4.740 0.008 0.000 0.257 170 N C 0.475 175.913 175.510 -0.120 0.000 1.232 170 N CA -0.073 53.054 53.050 0.128 0.000 0.920 170 N CB 0.738 39.247 38.487 0.037 0.000 1.105 170 N HN 0.321 nan 8.380 nan 0.000 0.444 171 L N -0.657 120.201 121.223 -0.608 0.000 2.334 171 L HA 0.450 4.794 4.340 0.008 0.000 0.275 171 L C -0.331 176.264 176.870 -0.459 0.000 1.036 171 L CA -0.993 53.486 54.840 -0.601 0.000 0.807 171 L CB 1.324 42.820 42.059 -0.939 0.000 1.231 171 L HN 0.583 nan 8.230 nan 0.000 0.438 172 Q N 2.785 122.396 119.800 -0.315 0.000 2.348 172 Q HA 0.777 5.122 4.340 0.008 0.000 0.271 172 Q C -1.381 174.390 176.000 -0.381 0.000 1.067 172 Q CA -0.883 54.725 55.803 -0.325 0.000 0.839 172 Q CB 2.613 31.215 28.738 -0.226 0.000 1.354 172 Q HN 0.775 nan 8.270 nan 0.000 0.447 173 I N 2.939 123.227 120.570 -0.469 0.000 2.468 173 I HA 0.153 4.327 4.170 0.008 0.000 0.285 173 I C 0.428 176.286 176.117 -0.432 0.000 1.039 173 I CA -0.826 60.109 61.300 -0.607 0.000 1.074 173 I CB 1.697 39.282 38.000 -0.691 0.000 1.228 173 I HN 0.713 nan 8.210 nan 0.000 0.436 174 L N 3.637 124.639 121.223 -0.369 0.000 2.093 174 L HA -0.034 4.311 4.340 0.008 0.000 0.208 174 L C 0.836 177.592 176.870 -0.191 0.000 1.085 174 L CA 1.722 56.422 54.840 -0.234 0.000 0.755 174 L CB -0.687 41.264 42.059 -0.179 0.000 0.904 174 L HN 0.677 nan 8.230 nan 0.000 0.435 175 N N -0.041 118.536 118.700 -0.206 0.000 2.679 175 N HA 0.159 4.904 4.740 0.008 0.000 0.302 175 N C -0.350 175.085 175.510 -0.125 0.000 1.941 175 N CA -0.413 52.557 53.050 -0.133 0.000 0.875 175 N CB 0.069 38.499 38.487 -0.095 0.000 1.278 175 N HN -0.038 nan 8.380 nan 0.000 0.490 176 I N -0.227 120.253 120.570 -0.150 0.000 3.376 176 I HA -0.049 4.125 4.170 0.008 0.000 0.308 176 I C 1.134 177.236 176.117 -0.025 0.000 1.159 176 I CA -0.292 60.937 61.300 -0.118 0.000 1.914 176 I CB -1.345 36.568 38.000 -0.144 0.000 1.634 176 I HN 0.251 nan 8.210 nan 0.000 0.913 177 N N 4.920 123.616 118.700 -0.006 0.000 2.340 177 N HA -0.076 4.669 4.740 0.008 0.000 0.236 177 N C 0.885 176.437 175.510 0.070 0.000 1.296 177 N CA 0.077 53.145 53.050 0.032 0.000 0.896 177 N CB 0.705 39.213 38.487 0.035 0.000 1.127 177 N HN 0.697 nan 8.380 nan 0.000 0.442 178 K N 0.305 120.748 120.400 0.072 0.000 2.296 178 K HA -0.069 4.255 4.320 0.008 0.000 0.200 178 K C 1.756 178.427 176.600 0.118 0.000 1.048 178 K CA 1.078 57.420 56.287 0.092 0.000 0.966 178 K CB -0.089 32.455 32.500 0.073 0.000 0.754 178 K HN 0.684 nan 8.250 nan 0.000 0.466 179 S N 0.587 116.354 115.700 0.111 0.000 2.423 179 S HA -0.119 4.356 4.470 0.008 0.000 0.231 179 S C 1.161 175.875 174.600 0.190 0.000 1.014 179 S CA 1.174 59.449 58.200 0.125 0.000 0.965 179 S CB -0.193 63.059 63.200 0.087 0.000 0.785 179 S HN 0.264 nan 8.310 nan 0.000 0.495 180 D N 1.750 122.281 120.400 0.219 0.000 2.221 180 D HA -0.051 4.594 4.640 0.008 0.000 0.204 180 D C 0.813 177.399 176.300 0.478 0.000 0.982 180 D CA 0.727 54.941 54.000 0.356 0.000 0.857 180 D CB -0.658 40.324 40.800 0.303 0.000 0.934 180 D HN 0.716 nan 8.370 nan 0.000 0.475 181 E N 0.126 120.520 120.200 0.324 0.000 2.765 181 E HA 0.203 4.558 4.350 0.008 0.000 0.256 181 E C 0.412 177.215 176.600 0.339 0.000 0.935 181 E CA 0.301 56.881 56.400 0.300 0.000 0.954 181 E CB 0.145 29.962 29.700 0.196 0.000 0.908 181 E HN 0.232 nan 8.360 nan 0.000 0.500 182 G N 2.936 111.920 108.800 0.305 0.000 2.336 182 G HA2 0.267 4.232 3.960 0.008 0.000 0.286 182 G HA3 0.267 4.232 3.960 0.008 0.000 0.286 182 G C -1.546 173.362 174.900 0.013 0.000 1.269 182 G CA -0.719 44.432 45.100 0.085 0.000 0.873 182 G HN 0.426 nan 8.290 nan 0.000 0.494 183 I N 0.076 120.463 120.570 -0.305 0.000 2.437 183 I HA 0.674 4.849 4.170 0.008 0.000 0.298 183 I C -1.030 174.842 176.117 -0.409 0.000 0.984 183 I CA -1.037 60.156 61.300 -0.179 0.000 1.214 183 I CB 1.315 39.217 38.000 -0.163 0.000 1.365 183 I HN 0.401 nan 8.210 nan 0.000 0.469 184 Y N 3.534 123.774 120.300 -0.100 0.000 2.406 184 Y HA 0.577 5.131 4.550 0.007 0.000 0.340 184 Y C -0.002 175.968 175.900 0.116 0.000 0.975 184 Y CA -0.826 57.305 58.100 0.052 0.000 1.056 184 Y CB 1.874 40.515 38.460 0.301 0.000 1.210 184 Y HN 0.466 nan 8.280 nan 0.000 0.448 185 R N 2.282 122.862 120.500 0.133 0.000 2.294 185 R HA 0.543 4.887 4.340 0.008 0.000 0.319 185 R C -1.097 175.082 176.300 -0.203 0.000 0.984 185 R CA -0.405 55.682 56.100 -0.020 0.000 0.861 185 R CB 0.679 30.871 30.300 -0.180 0.000 1.104 185 R HN 0.846 nan 8.270 nan 0.000 0.451 186 c N 5.884 124.232 118.600 -0.421 0.000 2.135 186 c HA 0.281 4.856 4.570 0.008 0.000 0.345 186 c C 0.162 174.114 174.090 -0.230 0.000 1.067 186 c CA -0.468 55.340 56.329 -0.867 0.000 1.517 186 c CB -0.864 41.106 42.510 -0.900 0.000 1.923 186 c HN 0.932 nan 8.230 nan 0.000 0.466 187 E N 3.633 123.720 120.200 -0.189 0.000 2.266 187 E HA 0.616 4.971 4.350 0.008 0.000 0.277 187 E C 0.047 176.671 176.600 0.039 0.000 1.018 187 E CA -0.302 56.120 56.400 0.036 0.000 0.840 187 E CB 1.240 30.939 29.700 -0.001 0.000 1.082 187 E HN 0.831 nan 8.360 nan 0.000 0.395 188 G N 3.614 112.502 108.800 0.145 0.000 2.687 188 G HA2 0.505 4.469 3.960 0.008 0.000 0.301 188 G HA3 0.505 4.469 3.960 0.008 0.000 0.301 188 G C -1.173 173.781 174.900 0.089 0.000 1.416 188 G CA -0.803 44.351 45.100 0.089 0.000 1.005 188 G HN 0.513 nan 8.290 nan 0.000 0.509 189 R N 0.617 121.146 120.500 0.049 0.000 2.803 189 R HA 0.670 5.014 4.340 0.008 0.000 0.276 189 R C -1.174 175.140 176.300 0.024 0.000 0.978 189 R CA -0.937 55.188 56.100 0.043 0.000 0.939 189 R CB 2.994 33.316 30.300 0.037 0.000 1.179 189 R HN 0.271 nan 8.270 nan 0.000 0.472 190 V N 2.713 122.637 119.914 0.017 0.000 2.305 190 V HA 0.095 4.219 4.120 0.008 0.000 0.275 190 V C 0.438 176.526 176.094 -0.011 0.000 1.020 190 V CA -0.300 62.000 62.300 -0.001 0.000 0.811 190 V CB 1.016 32.833 31.823 -0.010 0.000 1.031 190 V HN 0.801 nan 8.190 nan 0.000 0.439 191 E N 3.356 123.552 120.200 -0.006 0.000 2.219 191 E HA -0.210 4.144 4.350 0.008 0.000 0.198 191 E C 2.205 178.793 176.600 -0.020 0.000 0.998 191 E CA 1.595 57.990 56.400 -0.008 0.000 0.818 191 E CB -0.003 29.696 29.700 -0.002 0.000 0.741 191 E HN 0.847 nan 8.360 nan 0.000 0.477 192 A N 0.064 122.866 122.820 -0.031 0.000 2.121 192 A HA -0.095 4.229 4.320 0.008 0.000 0.218 192 A C 1.665 179.206 177.584 -0.072 0.000 1.154 192 A CA 1.134 53.143 52.037 -0.047 0.000 0.679 192 A CB 0.021 18.989 19.000 -0.053 0.000 0.795 192 A HN 0.086 nan 8.150 nan 0.000 0.458 193 R N -2.774 117.682 120.500 -0.074 0.000 2.541 193 R HA 0.235 4.580 4.340 0.008 0.000 0.332 193 R C 1.092 177.363 176.300 -0.049 0.000 0.951 193 R CA 0.440 56.484 56.100 -0.093 0.000 1.136 193 R CB 0.433 30.634 30.300 -0.165 0.000 1.449 193 R HN 0.579 nan 8.270 nan 0.000 0.531 194 G N 2.413 111.196 108.800 -0.027 0.000 2.180 194 G HA2 -0.372 3.593 3.960 0.008 0.000 0.263 194 G HA3 -0.372 3.593 3.960 0.008 0.000 0.263 194 G C -0.005 174.896 174.900 0.003 0.000 0.989 194 G CA 0.896 45.991 45.100 -0.008 0.000 0.692 194 G HN 0.490 nan 8.290 nan 0.000 0.526 195 E N -0.093 120.106 120.200 -0.001 0.000 2.338 195 E HA 0.589 4.944 4.350 0.008 0.000 0.272 195 E C 0.084 176.708 176.600 0.041 0.000 1.029 195 E CA -0.610 55.802 56.400 0.020 0.000 0.872 195 E CB 0.553 30.265 29.700 0.018 0.000 1.015 195 E HN 0.550 nan 8.360 nan 0.000 0.417 196 I N 2.821 123.425 120.570 0.057 0.000 2.894 196 I HA 0.466 4.640 4.170 0.008 0.000 0.302 196 I C -1.968 174.203 176.117 0.090 0.000 1.188 196 I CA -0.627 60.723 61.300 0.083 0.000 1.014 196 I CB 2.367 40.418 38.000 0.086 0.000 1.242 196 I HN 0.660 nan 8.210 nan 0.000 0.430 197 D N 4.492 124.969 120.400 0.127 0.000 2.747 197 D HA 0.398 5.043 4.640 0.008 0.000 0.218 197 D C -1.725 174.623 176.300 0.081 0.000 1.230 197 D CA -0.134 53.879 54.000 0.022 0.000 0.774 197 D CB 1.441 42.274 40.800 0.054 0.000 1.667 197 D HN 0.392 nan 8.370 nan 0.000 0.499 198 F N 0.519 120.371 119.950 -0.162 0.000 2.664 198 F HA 0.872 5.404 4.527 0.008 0.000 0.329 198 F C -0.759 174.733 175.800 -0.513 0.000 1.090 198 F CA -0.888 56.973 58.000 -0.231 0.000 0.978 198 F CB 1.225 40.137 39.000 -0.146 0.000 1.378 198 F HN 0.024 nan 8.300 nan 0.000 0.495 199 R N 0.452 120.864 120.500 -0.148 0.000 2.725 199 R HA 0.387 4.731 4.340 0.008 0.000 0.277 199 R C -2.010 174.347 176.300 0.095 0.000 0.987 199 R CA -0.943 55.051 56.100 -0.177 0.000 0.901 199 R CB 1.879 31.986 30.300 -0.322 0.000 1.207 199 R HN 0.693 nan 8.270 nan 0.000 0.463 200 D N 2.158 122.620 120.400 0.104 0.000 2.381 200 D HA 0.445 5.089 4.640 0.008 0.000 0.235 200 D C -0.020 176.350 176.300 0.118 0.000 1.068 200 D CA -0.221 53.849 54.000 0.118 0.000 0.832 200 D CB 1.470 42.334 40.800 0.106 0.000 1.101 200 D HN 0.290 nan 8.370 nan 0.000 0.515 201 I N 2.436 123.119 120.570 0.188 0.000 2.460 201 I HA 0.334 4.509 4.170 0.008 0.000 0.298 201 I C -0.030 176.207 176.117 0.201 0.000 0.989 201 I CA -0.993 60.432 61.300 0.207 0.000 1.173 201 I CB 1.502 39.680 38.000 0.297 0.000 1.338 201 I HN 0.080 nan 8.210 nan 0.000 0.456 202 I N 6.040 126.699 120.570 0.149 0.000 2.396 202 I HA 0.247 4.422 4.170 0.008 0.000 0.292 202 I C -0.079 176.136 176.117 0.164 0.000 0.999 202 I CA -0.246 61.136 61.300 0.137 0.000 1.310 202 I CB 1.480 39.532 38.000 0.087 0.000 1.404 202 I HN 0.158 nan 8.210 nan 0.000 0.496 203 V N 7.014 127.047 119.914 0.199 0.000 2.448 203 V HA 0.479 4.604 4.120 0.008 0.000 0.295 203 V C -0.448 175.765 176.094 0.199 0.000 1.025 203 V CA -0.613 61.824 62.300 0.227 0.000 0.859 203 V CB 1.690 33.641 31.823 0.214 0.000 0.988 203 V HN 0.351 nan 8.190 nan 0.000 0.431 204 I N 6.167 126.841 120.570 0.172 0.000 2.406 204 I HA 0.405 4.580 4.170 0.008 0.000 0.290 204 I C -0.108 176.101 176.117 0.154 0.000 0.999 204 I CA -0.691 60.682 61.300 0.122 0.000 1.124 204 I CB 1.913 39.940 38.000 0.045 0.000 1.289 204 I HN 0.207 nan 8.210 nan 0.000 0.441 205 V N 6.499 126.497 119.914 0.140 0.000 2.288 205 V HA 0.287 4.412 4.120 0.008 0.000 0.266 205 V C 0.289 176.434 176.094 0.085 0.000 1.048 205 V CA -0.893 61.487 62.300 0.133 0.000 0.842 205 V CB 0.326 32.224 31.823 0.124 0.000 1.064 205 V HN 0.583 nan 8.190 nan 0.000 0.472 206 N N 3.695 122.436 118.700 0.069 0.000 2.475 206 N HA 0.274 5.018 4.740 0.008 0.000 0.267 206 N C -0.273 175.261 175.510 0.040 0.000 1.169 206 N CA 0.037 53.111 53.050 0.041 0.000 0.947 206 N CB 1.819 40.318 38.487 0.020 0.000 1.061 206 N HN 0.630 nan 8.380 nan 0.000 0.466 207 V N 0.961 120.894 119.914 0.032 0.000 2.409 207 V HA 0.524 4.648 4.120 0.008 0.000 0.290 207 V C -2.400 173.705 176.094 0.018 0.000 1.017 207 V CA -2.338 59.978 62.300 0.028 0.000 0.841 207 V CB 1.848 33.690 31.823 0.032 0.000 1.003 207 V HN 0.414 nan 8.190 nan 0.000 0.426 208 P HA 0.170 nan 4.420 nan 0.000 0.269 208 P C -2.680 174.624 177.300 0.006 0.000 1.205 208 P CA -0.559 62.546 63.100 0.007 0.000 0.780 208 P CB -0.389 31.314 31.700 0.005 0.000 0.858 209 P HA 0.236 nan 4.420 nan 0.000 0.275 209 P C -0.821 176.476 177.300 -0.004 0.000 1.228 209 P CA 0.108 63.206 63.100 -0.003 0.000 0.786 209 P CB 0.393 32.087 31.700 -0.010 0.000 0.927 210 A N 3.836 126.654 122.820 -0.003 0.000 2.605 210 A HA 0.450 4.775 4.320 0.008 0.000 0.293 210 A C -0.106 177.476 177.584 -0.004 0.000 1.216 210 A CA -0.638 51.399 52.037 -0.001 0.000 0.742 210 A CB -0.059 18.945 19.000 0.006 0.000 1.170 210 A HN 0.429 nan 8.150 nan 0.000 0.443 211 I N 1.450 122.012 120.570 -0.012 0.000 2.692 211 I HA 0.209 4.384 4.170 0.008 0.000 0.284 211 I C 0.812 176.931 176.117 0.004 0.000 1.159 211 I CA 0.417 61.706 61.300 -0.017 0.000 1.423 211 I CB 1.440 39.417 38.000 -0.038 0.000 1.380 211 I HN 0.540 nan 8.210 nan 0.000 0.580 212 S N 8.097 123.807 115.700 0.016 0.000 2.736 212 S HA 0.714 5.188 4.470 0.008 0.000 0.285 212 S C -0.691 173.948 174.600 0.065 0.000 1.163 212 S CA -0.830 57.392 58.200 0.037 0.000 1.025 212 S CB 0.701 63.922 63.200 0.036 0.000 1.030 212 S HN 0.565 nan 8.310 nan 0.000 0.486 213 M N 4.973 124.624 119.600 0.086 0.000 2.164 213 M HA 0.498 4.983 4.480 0.008 0.000 0.260 213 M C -2.383 173.995 176.300 0.129 0.000 0.974 213 M CA -1.559 53.826 55.300 0.142 0.000 1.020 213 M CB 1.732 34.454 32.600 0.204 0.000 1.903 213 M HN 0.218 nan 8.290 nan 0.000 0.469 214 P HA -0.178 nan 4.420 nan 0.000 0.216 214 P C -0.323 177.000 177.300 0.038 0.000 1.154 214 P CA 1.526 64.663 63.100 0.063 0.000 0.865 214 P CB 0.233 31.965 31.700 0.054 0.000 0.789 215 Q N -0.347 119.486 119.800 0.054 0.000 2.322 215 Q HA 0.282 4.626 4.340 0.008 0.000 0.265 215 Q C 0.313 176.379 176.000 0.110 0.000 0.985 215 Q CA -0.317 55.419 55.803 -0.113 0.000 0.849 215 Q CB 1.728 30.140 28.738 -0.543 0.000 1.274 215 Q HN 0.113 nan 8.270 nan 0.000 0.449 216 K N 0.612 121.071 120.400 0.099 0.000 2.506 216 K HA 0.209 4.534 4.320 0.008 0.000 0.204 216 K C -0.247 176.539 176.600 0.310 0.000 1.045 216 K CA -0.004 56.464 56.287 0.302 0.000 1.074 216 K CB 1.171 33.787 32.500 0.195 0.000 0.842 216 K HN 0.212 nan 8.250 nan 0.000 0.514 217 S N 0.893 116.659 115.700 0.110 0.000 2.673 217 S HA 0.483 4.958 4.470 0.008 0.000 0.256 217 S C -1.243 173.375 174.600 0.030 0.000 1.141 217 S CA -0.726 57.600 58.200 0.210 0.000 1.109 217 S CB 0.132 63.420 63.200 0.147 0.000 1.101 217 S HN 0.073 nan 8.310 nan 0.000 0.471 218 F N 2.971 123.032 119.950 0.186 0.000 2.525 218 F HA 0.719 5.251 4.527 0.007 0.000 0.346 218 F C 0.494 176.375 175.800 0.136 0.000 1.072 218 F CA -0.926 57.189 58.000 0.192 0.000 1.033 218 F CB 1.016 40.238 39.000 0.369 0.000 1.324 218 F HN 0.598 nan 8.300 nan 0.000 0.491 219 N N 0.062 118.946 118.700 0.306 0.000 2.929 219 N HA 0.565 5.310 4.740 0.008 0.000 0.245 219 N C -1.651 173.935 175.510 0.127 0.000 1.081 219 N CA -0.578 52.578 53.050 0.176 0.000 1.048 219 N CB 0.770 39.340 38.487 0.139 0.000 1.629 219 N HN 0.825 nan 8.380 nan 0.000 0.598 220 A N 0.568 123.445 122.820 0.096 0.000 2.464 220 A HA 0.881 5.205 4.320 0.008 0.000 0.268 220 A C -0.640 176.971 177.584 0.045 0.000 1.244 220 A CA -0.641 51.431 52.037 0.059 0.000 0.871 220 A CB 1.296 20.319 19.000 0.039 0.000 1.400 220 A HN 0.652 nan 8.150 nan 0.000 0.455 221 T N -0.558 114.014 114.554 0.029 0.000 2.823 221 T HA 0.550 4.904 4.350 0.008 0.000 0.279 221 T C 0.978 175.689 174.700 0.018 0.000 0.998 221 T CA 0.248 62.362 62.100 0.025 0.000 0.994 221 T CB 0.883 69.763 68.868 0.019 0.000 0.960 221 T HN 1.303 nan 8.240 nan 0.000 0.448 222 A N 3.861 126.693 122.820 0.020 0.000 3.071 222 A HA -0.034 4.291 4.320 0.008 0.000 0.173 222 A C 1.996 179.585 177.584 0.008 0.000 0.902 222 A CA 1.210 53.257 52.037 0.017 0.000 1.098 222 A CB -0.996 18.015 19.000 0.019 0.000 0.802 222 A HN 0.903 nan 8.150 nan 0.000 0.562 223 E N 0.410 120.614 120.200 0.007 0.000 2.169 223 E HA -0.192 4.162 4.350 0.008 0.000 0.202 223 E C 0.876 177.473 176.600 -0.004 0.000 1.016 223 E CA 0.859 57.260 56.400 0.001 0.000 0.817 223 E CB -0.429 29.272 29.700 0.002 0.000 0.736 223 E HN 0.475 nan 8.360 nan 0.000 0.462 224 R N 0.091 120.589 120.500 -0.003 0.000 2.585 224 R HA 0.064 4.408 4.340 0.008 0.000 0.275 224 R C 1.151 177.443 176.300 -0.014 0.000 1.018 224 R CA 0.391 56.486 56.100 -0.007 0.000 1.072 224 R CB 0.185 30.482 30.300 -0.004 0.000 0.953 224 R HN 0.057 nan 8.270 nan 0.000 0.419 225 G N 3.275 112.064 108.800 -0.019 0.000 3.327 225 G HA2 -0.133 3.832 3.960 0.008 0.000 0.218 225 G HA3 -0.133 3.832 3.960 0.008 0.000 0.218 225 G C 0.310 175.190 174.900 -0.034 0.000 1.261 225 G CA -0.056 45.027 45.100 -0.028 0.000 1.438 225 G HN 0.559 nan 8.290 nan 0.000 0.530 226 E N -0.011 120.172 120.200 -0.029 0.000 2.494 226 E HA 0.150 4.505 4.350 0.008 0.000 0.262 226 E C 0.082 176.648 176.600 -0.057 0.000 1.294 226 E CA 0.524 56.903 56.400 -0.035 0.000 1.062 226 E CB 0.649 30.337 29.700 -0.020 0.000 0.982 226 E HN 0.508 nan 8.360 nan 0.000 0.495 227 E N -0.261 119.894 120.200 -0.076 0.000 2.407 227 E HA 0.326 4.681 4.350 0.008 0.000 0.279 227 E C -1.447 175.046 176.600 -0.178 0.000 1.012 227 E CA -0.477 55.848 56.400 -0.124 0.000 0.800 227 E CB 1.288 30.915 29.700 -0.122 0.000 1.276 227 E HN 0.192 nan 8.360 nan 0.000 0.452 228 M N 2.093 121.501 119.600 -0.320 0.000 2.277 228 M HA 0.282 4.767 4.480 0.008 0.000 0.282 228 M C -1.179 174.552 176.300 -0.948 0.000 1.074 228 M CA -0.620 54.346 55.300 -0.556 0.000 0.954 228 M CB 1.868 34.116 32.600 -0.587 0.000 1.672 228 M HN 0.423 nan 8.290 nan 0.000 0.471 229 T N 3.127 117.215 114.554 -0.776 0.000 2.829 229 T HA 0.735 5.089 4.350 0.008 0.000 0.282 229 T C -0.853 173.319 174.700 -0.881 0.000 0.990 229 T CA -0.159 61.499 62.100 -0.737 0.000 1.028 229 T CB 0.606 69.281 68.868 -0.322 0.000 0.951 229 T HN 0.275 nan 8.240 nan 0.000 0.460 230 F N 1.548 121.246 119.950 -0.420 0.000 2.449 230 F HA 0.505 5.036 4.527 0.007 0.000 0.342 230 F C 0.686 176.470 175.800 -0.026 0.000 1.127 230 F CA -1.065 56.681 58.000 -0.422 0.000 0.975 230 F CB 1.636 40.169 39.000 -0.778 0.000 1.146 230 F HN 0.425 nan 8.300 nan 0.000 0.444 231 S N 2.926 118.858 115.700 0.386 0.000 2.475 231 S HA 0.558 5.033 4.470 0.008 0.000 0.281 231 S C -0.859 174.004 174.600 0.437 0.000 1.198 231 S CA -0.337 58.080 58.200 0.362 0.000 1.063 231 S CB 0.625 63.981 63.200 0.260 0.000 0.972 231 S HN 0.847 nan 8.310 nan 0.000 0.486 232 c N 6.789 125.627 118.600 0.397 0.000 2.442 232 c HA 0.651 5.225 4.570 0.008 0.000 0.335 232 c C -0.472 173.677 174.090 0.098 0.000 1.134 232 c CA -0.601 55.837 56.329 0.181 0.000 1.344 232 c CB -0.265 42.179 42.510 -0.109 0.000 1.956 232 c HN 1.088 nan 8.230 nan 0.000 0.438 233 R N 3.245 123.787 120.500 0.071 0.000 2.732 233 R HA 0.879 5.223 4.340 0.008 0.000 0.278 233 R C -0.047 176.262 176.300 0.015 0.000 0.976 233 R CA -0.109 56.019 56.100 0.047 0.000 0.963 233 R CB 1.931 32.267 30.300 0.059 0.000 1.150 233 R HN 0.841 nan 8.270 nan 0.000 0.478 234 A N 0.553 123.377 122.820 0.007 0.000 2.470 234 A HA 0.838 5.162 4.320 0.008 0.000 0.271 234 A C -1.189 176.400 177.584 0.009 0.000 1.269 234 A CA -0.695 51.341 52.037 -0.002 0.000 0.828 234 A CB 1.764 20.753 19.000 -0.019 0.000 1.374 234 A HN 0.558 nan 8.150 nan 0.000 0.454 235 S N -1.104 114.600 115.700 0.007 0.000 2.649 235 S HA 0.729 5.204 4.470 0.008 0.000 0.274 235 S C -0.367 174.240 174.600 0.013 0.000 1.176 235 S CA -0.059 58.149 58.200 0.013 0.000 0.988 235 S CB 1.261 64.471 63.200 0.016 0.000 1.071 235 S HN 2.075 nan 8.310 nan 0.000 0.478 236 G N 0.772 109.582 108.800 0.016 0.000 2.356 236 G HA2 0.576 4.540 3.960 0.008 0.000 0.294 236 G HA3 0.576 4.540 3.960 0.008 0.000 0.294 236 G C -1.734 173.178 174.900 0.021 0.000 1.423 236 G CA -0.611 44.500 45.100 0.017 0.000 0.806 236 G HN 0.571 nan 8.290 nan 0.000 0.527 237 S N 1.787 117.501 115.700 0.023 0.000 2.789 237 S HA 0.639 5.113 4.470 0.008 0.000 0.286 237 S C -2.620 171.993 174.600 0.022 0.000 1.153 237 S CA -0.619 57.597 58.200 0.027 0.000 1.084 237 S CB 2.219 65.441 63.200 0.037 0.000 1.036 237 S HN 0.467 nan 8.310 nan 0.000 0.484 238 P HA 0.108 nan 4.420 nan 0.000 0.271 238 P C -0.253 177.057 177.300 0.016 0.000 1.244 238 P CA -0.394 62.716 63.100 0.017 0.000 0.793 238 P CB 0.425 32.132 31.700 0.012 0.000 0.984 239 E N 1.774 121.984 120.200 0.017 0.000 2.415 239 E HA 0.047 4.402 4.350 0.008 0.000 0.263 239 E C -1.732 174.874 176.600 0.011 0.000 0.995 239 E CA -1.172 55.237 56.400 0.015 0.000 0.915 239 E CB -0.262 29.449 29.700 0.018 0.000 0.951 239 E HN 0.362 nan 8.360 nan 0.000 0.449 240 P HA 0.045 nan 4.420 nan 0.000 0.271 240 P C -1.228 176.070 177.300 -0.003 0.000 1.218 240 P CA -0.216 62.884 63.100 -0.001 0.000 0.780 240 P CB 0.858 32.553 31.700 -0.008 0.000 0.901 241 A N 3.976 126.793 122.820 -0.005 0.000 2.274 241 A HA 0.501 4.826 4.320 0.008 0.000 0.309 241 A C 0.220 177.786 177.584 -0.031 0.000 1.226 241 A CA -0.781 51.252 52.037 -0.007 0.000 0.853 241 A CB -0.166 18.835 19.000 0.003 0.000 1.146 241 A HN 0.487 nan 8.150 nan 0.000 0.518 242 I N 3.236 123.779 120.570 -0.045 0.000 2.297 242 I HA 0.256 4.431 4.170 0.008 0.000 0.291 242 I C 0.340 176.375 176.117 -0.137 0.000 1.033 242 I CA -0.042 61.183 61.300 -0.126 0.000 1.253 242 I CB 1.367 39.284 38.000 -0.138 0.000 1.396 242 I HN 0.662 nan 8.210 nan 0.000 0.476 243 S N 4.600 120.182 115.700 -0.196 0.000 2.478 243 S HA 0.570 5.044 4.470 0.008 0.000 0.312 243 S C -1.111 173.236 174.600 -0.421 0.000 1.094 243 S CA -0.828 57.231 58.200 -0.235 0.000 1.081 243 S CB 0.883 63.962 63.200 -0.201 0.000 1.007 243 S HN 0.426 nan 8.310 nan 0.000 0.475 244 W N 1.965 123.025 121.300 -0.400 0.000 2.359 244 W HA 0.726 5.391 4.660 0.008 0.000 0.344 244 W C -0.579 175.509 176.519 -0.718 0.000 1.170 244 W CA -0.856 56.279 57.345 -0.350 0.000 1.296 244 W CB 0.558 29.902 29.460 -0.193 0.000 1.197 244 W HN 0.588 nan 8.180 nan 0.000 0.618 245 F N 0.903 120.986 119.950 0.221 0.000 2.613 245 F HA 0.571 5.102 4.527 0.007 0.000 0.310 245 F C -0.197 175.636 175.800 0.055 0.000 1.085 245 F CA -1.338 56.720 58.000 0.097 0.000 0.945 245 F CB 2.087 41.110 39.000 0.039 0.000 1.298 245 F HN 0.026 nan 8.300 nan 0.000 0.455 246 R N 1.881 122.480 120.500 0.165 0.000 2.533 246 R HA 0.492 4.837 4.340 0.008 0.000 0.288 246 R C 0.031 176.316 176.300 -0.024 0.000 1.039 246 R CA -0.535 55.536 56.100 -0.049 0.000 0.909 246 R CB 0.534 30.763 30.300 -0.120 0.000 1.195 246 R HN 0.636 nan 8.270 nan 0.000 0.438 247 N N 2.421 121.071 118.700 -0.082 0.000 2.624 247 N HA -0.233 4.511 4.740 0.008 0.000 0.222 247 N C 0.599 176.107 175.510 -0.004 0.000 0.908 247 N CA 2.716 55.739 53.050 -0.044 0.000 1.919 247 N CB -1.102 37.366 38.487 -0.031 0.000 0.893 247 N HN 0.937 nan 8.380 nan 0.000 0.549 248 G N -0.562 108.259 108.800 0.034 0.000 3.987 248 G HA2 -0.014 3.950 3.960 0.008 0.000 0.220 248 G HA3 -0.014 3.950 3.960 0.008 0.000 0.220 248 G C -0.399 174.557 174.900 0.093 0.000 0.871 248 G CA 0.416 45.536 45.100 0.033 0.000 0.881 248 G HN 0.644 nan 8.290 nan 0.000 0.674 249 K N 0.629 121.114 120.400 0.142 0.000 2.156 249 K HA 0.831 5.155 4.320 0.008 0.000 0.254 249 K C -0.121 176.655 176.600 0.294 0.000 0.950 249 K CA -1.087 55.311 56.287 0.186 0.000 0.849 249 K CB 2.523 35.095 32.500 0.120 0.000 1.100 249 K HN 0.124 nan 8.250 nan 0.000 0.434 250 L N 3.223 124.628 121.223 0.304 0.000 2.525 250 L HA 0.174 4.519 4.340 0.008 0.000 0.278 250 L C -0.648 176.203 176.870 -0.033 0.000 1.218 250 L CA 0.331 55.192 54.840 0.034 0.000 0.878 250 L CB 0.025 42.095 42.059 0.019 0.000 1.127 250 L HN 0.679 nan 8.230 nan 0.000 0.492 251 I N 5.862 126.347 120.570 -0.142 0.000 2.322 251 I HA 0.164 4.339 4.170 0.008 0.000 0.292 251 I C 0.377 176.473 176.117 -0.034 0.000 1.060 251 I CA -0.416 60.838 61.300 -0.078 0.000 1.309 251 I CB 0.273 38.160 38.000 -0.188 0.000 1.415 251 I HN 0.639 nan 8.210 nan 0.000 0.492 252 E N 5.383 125.612 120.200 0.048 0.000 2.292 252 E HA 0.177 4.532 4.350 0.008 0.000 0.258 252 E C 0.552 177.215 176.600 0.105 0.000 1.115 252 E CA -0.425 56.010 56.400 0.057 0.000 0.929 252 E CB 1.166 30.901 29.700 0.058 0.000 1.161 252 E HN 0.524 nan 8.360 nan 0.000 0.453 253 E N 0.658 120.900 120.200 0.069 0.000 1.993 253 E HA -0.158 4.196 4.350 0.008 0.000 0.198 253 E C -0.164 176.481 176.600 0.074 0.000 0.999 253 E CA 0.866 57.307 56.400 0.068 0.000 0.850 253 E CB 0.111 29.827 29.700 0.027 0.000 0.796 253 E HN 0.469 nan 8.360 nan 0.000 0.482 254 N N -0.726 117.991 118.700 0.028 0.000 6.841 254 N HA -0.247 4.497 4.740 0.008 0.000 0.420 254 N C 0.432 175.913 175.510 -0.049 0.000 0.944 254 N CA 0.961 54.005 53.050 -0.011 0.000 1.444 254 N CB -0.528 37.948 38.487 -0.018 0.000 0.807 254 N HN 0.476 nan 8.380 nan 0.000 0.332 255 E N 0.162 120.316 120.200 -0.077 0.000 2.427 255 E HA -0.041 4.313 4.350 0.008 0.000 0.196 255 E C 1.326 177.828 176.600 -0.164 0.000 1.028 255 E CA 0.676 57.018 56.400 -0.096 0.000 0.864 255 E CB 0.141 29.792 29.700 -0.081 0.000 0.813 255 E HN 0.252 nan 8.360 nan 0.000 0.514 256 K N 0.412 120.656 120.400 -0.261 0.000 2.044 256 K HA 0.063 4.388 4.320 0.008 0.000 0.204 256 K C -0.321 175.925 176.600 -0.589 0.000 1.049 256 K CA 0.933 56.907 56.287 -0.522 0.000 0.945 256 K CB 0.018 32.021 32.500 -0.828 0.000 0.724 256 K HN 0.172 nan 8.250 nan 0.000 0.440 257 Y N -0.850 119.407 120.300 -0.072 0.000 2.446 257 Y HA 0.470 5.024 4.550 0.008 0.000 0.345 257 Y C -0.539 175.291 175.900 -0.116 0.000 0.984 257 Y CA -1.805 56.224 58.100 -0.117 0.000 1.058 257 Y CB 1.424 39.811 38.460 -0.122 0.000 1.220 257 Y HN -0.185 nan 8.280 nan 0.000 0.455 258 I N 4.835 125.411 120.570 0.010 0.000 2.439 258 I HA 0.512 4.686 4.170 0.008 0.000 0.283 258 I C -1.769 174.303 176.117 -0.075 0.000 1.023 258 I CA -1.332 59.947 61.300 -0.035 0.000 1.100 258 I CB 0.853 38.821 38.000 -0.053 0.000 1.238 258 I HN 0.457 nan 8.210 nan 0.000 0.445 259 L N 7.946 129.135 121.223 -0.057 0.000 2.313 259 L HA 0.743 5.088 4.340 0.008 0.000 0.283 259 L C 0.510 177.372 176.870 -0.012 0.000 1.013 259 L CA -0.240 54.565 54.840 -0.059 0.000 0.816 259 L CB 1.085 43.114 42.059 -0.049 0.000 1.236 259 L HN 0.545 nan 8.230 nan 0.000 0.419 260 K N 2.128 122.526 120.400 -0.004 0.000 2.344 260 K HA 0.271 4.595 4.320 0.008 0.000 0.229 260 K C 0.988 177.606 176.600 0.030 0.000 1.112 260 K CA 0.486 56.778 56.287 0.008 0.000 0.850 260 K CB -0.733 31.764 32.500 -0.005 0.000 1.311 260 K HN 0.660 nan 8.250 nan 0.000 0.448 261 G N 2.341 111.165 108.800 0.040 0.000 2.686 261 G HA2 0.023 3.988 3.960 0.008 0.000 0.280 261 G HA3 0.023 3.988 3.960 0.008 0.000 0.280 261 G C 0.236 175.175 174.900 0.065 0.000 0.666 261 G CA 0.659 45.789 45.100 0.050 0.000 2.114 261 G HN 0.420 nan 8.290 nan 0.000 0.553 262 S N 1.542 117.273 115.700 0.052 0.000 3.462 262 S HA -0.261 4.213 4.470 0.008 0.000 0.370 262 S C 1.221 175.869 174.600 0.079 0.000 1.028 262 S CA 0.998 59.230 58.200 0.053 0.000 1.119 262 S CB -1.186 62.040 63.200 0.042 0.000 0.906 262 S HN 1.125 nan 8.310 nan 0.000 0.471 263 N N -1.767 116.998 118.700 0.108 0.000 2.815 263 N HA -0.154 4.591 4.740 0.008 0.000 0.249 263 N C 0.581 176.289 175.510 0.329 0.000 1.114 263 N CA 1.606 54.776 53.050 0.199 0.000 0.717 263 N CB -2.369 36.219 38.487 0.169 0.000 1.074 263 N HN 0.872 nan 8.380 nan 0.000 0.555 264 T N -3.813 110.891 114.554 0.250 0.000 3.060 264 T HA 0.123 4.478 4.350 0.008 0.000 0.249 264 T C 0.144 175.065 174.700 0.369 0.000 1.079 264 T CA 0.263 62.533 62.100 0.284 0.000 1.013 264 T CB 0.630 69.590 68.868 0.153 0.000 0.975 264 T HN 0.079 nan 8.240 nan 0.000 0.518 265 E N 1.481 121.827 120.200 0.244 0.000 2.325 265 E HA 0.376 4.730 4.350 0.008 0.000 0.248 265 E C -1.618 174.891 176.600 -0.150 0.000 0.912 265 E CA -0.647 55.797 56.400 0.073 0.000 0.782 265 E CB 1.993 31.708 29.700 0.024 0.000 1.264 265 E HN 0.242 nan 8.360 nan 0.000 0.417 266 L N 2.677 123.624 121.223 -0.459 0.000 2.255 266 L HA 0.326 4.670 4.340 0.008 0.000 0.289 266 L C -0.580 175.966 176.870 -0.539 0.000 1.046 266 L CA 0.124 54.531 54.840 -0.721 0.000 0.816 266 L CB 0.963 42.105 42.059 -1.528 0.000 1.197 266 L HN 0.193 nan 8.230 nan 0.000 0.427 267 T N 4.661 118.995 114.554 -0.366 0.000 2.743 267 T HA 0.447 4.801 4.350 0.008 0.000 0.292 267 T C -0.190 174.390 174.700 -0.200 0.000 0.972 267 T CA -0.455 61.435 62.100 -0.351 0.000 0.967 267 T CB 1.112 69.837 68.868 -0.238 0.000 0.926 267 T HN 0.307 nan 8.240 nan 0.000 0.459 268 V N 5.311 125.079 119.914 -0.243 0.000 2.406 268 V HA 0.353 4.478 4.120 0.008 0.000 0.272 268 V C 0.515 176.537 176.094 -0.119 0.000 1.043 268 V CA -0.779 61.509 62.300 -0.019 0.000 0.915 268 V CB 0.452 32.300 31.823 0.041 0.000 0.988 268 V HN 0.735 nan 8.190 nan 0.000 0.466 269 R N 4.341 124.758 120.500 -0.137 0.000 2.368 269 R HA 0.450 4.794 4.340 0.008 0.000 0.302 269 R C -0.015 176.213 176.300 -0.121 0.000 1.002 269 R CA -0.721 55.299 56.100 -0.134 0.000 0.929 269 R CB 0.467 30.685 30.300 -0.137 0.000 1.073 269 R HN 0.715 nan 8.270 nan 0.000 0.464 270 N N 2.112 120.759 118.700 -0.088 0.000 2.681 270 N HA -0.153 4.592 4.740 0.008 0.000 0.259 270 N C -0.270 175.210 175.510 -0.051 0.000 1.066 270 N CA 0.694 53.704 53.050 -0.067 0.000 0.717 270 N CB -0.745 37.699 38.487 -0.072 0.000 0.885 270 N HN 0.609 nan 8.380 nan 0.000 0.547 271 I N -0.698 119.852 120.570 -0.033 0.000 2.533 271 I HA 0.187 4.361 4.170 0.008 0.000 0.284 271 I C 0.815 176.935 176.117 0.006 0.000 1.109 271 I CA -0.266 61.034 61.300 0.000 0.000 1.412 271 I CB 0.040 38.050 38.000 0.018 0.000 1.396 271 I HN 0.164 nan 8.210 nan 0.000 0.543 272 I N 5.101 125.680 120.570 0.016 0.000 4.200 272 I HA 0.504 4.679 4.170 0.008 0.000 0.243 272 I C 1.447 177.581 176.117 0.027 0.000 1.441 272 I CA -0.469 60.841 61.300 0.016 0.000 1.105 272 I CB -0.665 37.341 38.000 0.010 0.000 1.562 272 I HN 0.577 nan 8.210 nan 0.000 0.617 273 N N 0.679 119.394 118.700 0.025 0.000 2.354 273 N HA -0.145 4.599 4.740 0.008 0.000 0.179 273 N C 1.406 176.935 175.510 0.033 0.000 1.021 273 N CA 1.468 54.535 53.050 0.029 0.000 0.887 273 N CB -1.026 37.477 38.487 0.026 0.000 0.974 273 N HN 0.764 nan 8.380 nan 0.000 0.437 274 S N -0.587 115.134 115.700 0.035 0.000 2.515 274 S HA -0.004 4.470 4.470 0.008 0.000 0.231 274 S C 1.029 175.660 174.600 0.052 0.000 0.987 274 S CA 0.360 58.583 58.200 0.037 0.000 0.936 274 S CB -0.139 63.081 63.200 0.034 0.000 0.766 274 S HN 0.081 nan 8.310 nan 0.000 0.528 275 D N 1.898 122.347 120.400 0.081 0.000 2.323 275 D HA 0.162 4.807 4.640 0.008 0.000 0.209 275 D C 1.218 177.598 176.300 0.134 0.000 0.973 275 D CA 0.482 54.581 54.000 0.166 0.000 0.874 275 D CB -0.514 40.411 40.800 0.209 0.000 0.930 275 D HN 0.556 nan 8.370 nan 0.000 0.521 276 G N -0.110 108.707 108.800 0.028 0.000 2.474 276 G HA2 0.358 4.322 3.960 0.008 0.000 0.233 276 G HA3 0.358 4.322 3.960 0.008 0.000 0.233 276 G C 0.632 175.420 174.900 -0.186 0.000 1.278 276 G CA 0.570 45.609 45.100 -0.101 0.000 0.861 276 G HN 0.390 nan 8.290 nan 0.000 0.567 277 G N 1.740 110.222 108.800 -0.529 0.000 2.462 277 G HA2 0.102 4.066 3.960 0.008 0.000 0.685 277 G HA3 0.102 4.066 3.960 0.008 0.000 0.685 277 G C -2.996 171.791 174.900 -0.188 0.000 1.295 277 G CA -0.451 44.462 45.100 -0.311 0.000 0.941 277 G HN 0.762 nan 8.290 nan 0.000 0.554 278 P HA 0.200 nan 4.420 nan 0.000 0.261 278 P C -1.117 176.079 177.300 -0.173 0.000 1.183 278 P CA 0.669 63.820 63.100 0.086 0.000 0.761 278 P CB 0.019 31.782 31.700 0.105 0.000 0.785 279 Y N 1.982 122.245 120.300 -0.063 0.000 2.464 279 Y HA 0.229 4.783 4.550 0.007 0.000 0.326 279 Y C 0.614 176.594 175.900 0.135 0.000 0.969 279 Y CA -0.824 57.256 58.100 -0.035 0.000 1.270 279 Y CB 1.366 39.667 38.460 -0.265 0.000 1.103 279 Y HN 0.092 nan 8.280 nan 0.000 0.491 280 V N 3.415 123.480 119.914 0.251 0.000 2.686 280 V HA 0.086 4.210 4.120 0.008 0.000 0.295 280 V C -0.067 176.127 176.094 0.167 0.000 1.055 280 V CA -0.449 61.968 62.300 0.194 0.000 1.050 280 V CB 1.125 33.033 31.823 0.142 0.000 0.984 280 V HN 0.904 nan 8.190 nan 0.000 0.482 281 c N 7.880 126.436 118.600 -0.074 0.000 2.301 281 c HA 0.556 5.130 4.570 0.008 0.000 0.323 281 c C 0.047 174.000 174.090 -0.229 0.000 1.265 281 c CA -0.872 55.184 56.329 -0.455 0.000 1.503 281 c CB 0.049 42.071 42.510 -0.813 0.000 2.195 281 c HN 0.981 nan 8.230 nan 0.000 0.477 282 R N 4.205 124.625 120.500 -0.133 0.000 2.407 282 R HA 0.725 5.069 4.340 0.008 0.000 0.303 282 R C -0.718 175.527 176.300 -0.093 0.000 0.981 282 R CA -0.071 56.023 56.100 -0.011 0.000 0.905 282 R CB 1.570 32.013 30.300 0.240 0.000 1.099 282 R HN 0.885 nan 8.270 nan 0.000 0.459 283 A N 2.636 125.417 122.820 -0.065 0.000 2.353 283 A HA 0.493 4.818 4.320 0.008 0.000 0.299 283 A C -0.828 176.741 177.584 -0.024 0.000 1.089 283 A CA -0.634 51.367 52.037 -0.060 0.000 0.736 283 A CB 1.499 20.455 19.000 -0.072 0.000 1.195 283 A HN 0.755 nan 8.150 nan 0.000 0.447 284 T N 0.342 114.890 114.554 -0.011 0.000 2.900 284 T HA 0.787 5.142 4.350 0.008 0.000 0.295 284 T C -0.468 174.232 174.700 0.001 0.000 1.044 284 T CA -0.711 61.389 62.100 -0.001 0.000 0.995 284 T CB 1.653 70.529 68.868 0.012 0.000 1.072 284 T HN 0.947 nan 8.240 nan 0.000 0.473 285 N N 0.517 119.218 118.700 0.002 0.000 3.418 285 N HA 0.301 5.046 4.740 0.008 0.000 0.316 285 N C 0.254 175.765 175.510 0.002 0.000 1.601 285 N CA -1.152 51.900 53.050 0.003 0.000 0.805 285 N CB 1.364 39.854 38.487 0.005 0.000 1.873 285 N HN 0.662 nan 8.380 nan 0.000 0.615 286 K N -1.264 119.137 120.400 0.001 0.000 2.525 286 K HA 0.220 4.544 4.320 0.008 0.000 0.192 286 K C 0.759 177.357 176.600 -0.003 0.000 1.029 286 K CA 0.659 56.945 56.287 -0.002 0.000 1.029 286 K CB 0.205 32.701 32.500 -0.006 0.000 0.814 286 K HN 0.465 nan 8.250 nan 0.000 0.503 287 A N 0.965 123.785 122.820 0.000 0.000 2.564 287 A HA 0.536 4.861 4.320 0.008 0.000 0.279 287 A C 0.584 178.169 177.584 0.001 0.000 1.232 287 A CA 0.102 52.141 52.037 0.002 0.000 0.950 287 A CB 0.301 19.306 19.000 0.008 0.000 1.138 287 A HN 0.537 nan 8.150 nan 0.000 0.526 288 G N -0.027 108.772 108.800 -0.002 0.000 2.280 288 G HA2 0.294 4.259 3.960 0.008 0.000 0.277 288 G HA3 0.294 4.259 3.960 0.008 0.000 0.277 288 G C -1.009 173.888 174.900 -0.006 0.000 1.288 288 G CA -0.218 44.880 45.100 -0.004 0.000 1.075 288 G HN 0.994 nan 8.290 nan 0.000 0.480 289 E N -0.582 119.613 120.200 -0.009 0.000 2.392 289 E HA 0.640 4.995 4.350 0.008 0.000 0.279 289 E C -2.090 174.500 176.600 -0.017 0.000 0.964 289 E CA -1.007 55.386 56.400 -0.012 0.000 0.777 289 E CB 2.957 32.649 29.700 -0.013 0.000 1.249 289 E HN 0.467 nan 8.360 nan 0.000 0.449 290 D N 0.651 121.038 120.400 -0.022 0.000 2.671 290 D HA 0.424 5.069 4.640 0.008 0.000 0.232 290 D C -1.456 174.822 176.300 -0.036 0.000 1.114 290 D CA -0.413 53.572 54.000 -0.026 0.000 0.858 290 D CB 2.105 42.891 40.800 -0.023 0.000 1.544 290 D HN 0.448 nan 8.370 nan 0.000 0.471 291 E N 1.433 121.612 120.200 -0.035 0.000 2.275 291 E HA 0.517 4.871 4.350 0.008 0.000 0.270 291 E C -0.763 175.819 176.600 -0.031 0.000 0.882 291 E CA -0.697 55.678 56.400 -0.041 0.000 0.758 291 E CB 2.224 31.901 29.700 -0.038 0.000 1.195 291 E HN 0.129 nan 8.360 nan 0.000 0.419 292 K N 1.876 122.253 120.400 -0.039 0.000 2.508 292 K HA 0.475 4.800 4.320 0.008 0.000 0.260 292 K C -1.035 175.572 176.600 0.011 0.000 0.949 292 K CA -1.073 55.210 56.287 -0.006 0.000 0.834 292 K CB 2.554 35.056 32.500 0.003 0.000 1.365 292 K HN 0.545 nan 8.250 nan 0.000 0.437 293 Q N 0.183 120.021 119.800 0.064 0.000 2.413 293 Q HA 0.801 5.145 4.340 0.008 0.000 0.276 293 Q C -1.360 174.745 176.000 0.174 0.000 1.099 293 Q CA -1.250 54.624 55.803 0.117 0.000 0.814 293 Q CB 2.217 31.020 28.738 0.108 0.000 1.379 293 Q HN 0.573 nan 8.270 nan 0.000 0.436 294 A N 1.578 124.521 122.820 0.204 0.000 2.325 294 A HA 0.712 5.036 4.320 0.008 0.000 0.333 294 A C -1.678 176.043 177.584 0.229 0.000 1.155 294 A CA -0.646 51.536 52.037 0.242 0.000 0.814 294 A CB 0.903 19.991 19.000 0.146 0.000 1.206 294 A HN 0.703 nan 8.150 nan 0.000 0.482 295 F N 2.886 122.936 119.950 0.166 0.000 2.427 295 F HA 0.517 5.049 4.527 0.007 0.000 0.346 295 F C -0.413 175.506 175.800 0.198 0.000 1.120 295 F CA -0.871 57.211 58.000 0.136 0.000 1.033 295 F CB 1.216 40.281 39.000 0.109 0.000 1.126 295 F HN 0.444 nan 8.300 nan 0.000 0.462 296 L N 7.210 128.113 121.223 -0.533 0.000 2.264 296 L HA 0.395 4.740 4.340 0.008 0.000 0.287 296 L C -1.063 175.504 176.870 -0.504 0.000 1.039 296 L CA -0.447 54.229 54.840 -0.273 0.000 0.829 296 L CB 0.782 42.800 42.059 -0.067 0.000 1.211 296 L HN 0.741 nan 8.230 nan 0.000 0.427 297 Q N 3.428 123.111 119.800 -0.195 0.000 2.243 297 Q HA 0.543 4.888 4.340 0.008 0.000 0.252 297 Q C -1.146 174.872 176.000 0.030 0.000 0.909 297 Q CA -0.217 55.557 55.803 -0.049 0.000 0.922 297 Q CB 1.853 30.720 28.738 0.215 0.000 1.215 297 Q HN 0.553 nan 8.270 nan 0.000 0.427 298 V N 0.000 119.933 119.914 0.032 0.000 2.409 298 V HA 0.000 4.125 4.120 0.008 0.000 0.244 298 V CA 0.000 62.326 62.300 0.044 0.000 1.235 298 V CB 0.000 31.843 31.823 0.032 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556