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 1fft_1_B DATA FIRST_RESID 27 DATA SEQUENCE SALLDPKGQI GLEQRSLILT AFGLMLIVVI PAILMAVGFA WKYRASNKDA DATA SEQUENCE KYSPNWSHSN KVEAVVWTVP ILIIIFLAVL TWKTTHALEP SKPLAHDEKP DATA SEQUENCE ITIEVVSMDW KWFFIYPEQG IATVNEIAFP ANTPVYFKVT SNSVMNSFFI DATA SEQUENCE PRLGSQIYAM AGMQTRLHLI ANEPGTYDGI SASYSGPGFS GMKFKAIATP DATA SEQUENCE DRAAFDQWVA KAKQSPNTMS DMAAFEKLAA PSEYNQVEYF SNVKPDLFAD DATA SEQUENCE VINKFMA 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.600 174.600 -0.000 0.000 1.055 27 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 27 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 28 A N 1.088 123.909 122.820 0.001 0.000 2.340 28 A HA 0.914 5.234 4.320 -0.000 0.000 0.331 28 A C 0.171 177.758 177.584 0.006 0.000 1.140 28 A CA -0.690 51.349 52.037 0.003 0.000 0.801 28 A CB 0.989 19.991 19.000 0.003 0.000 1.234 28 A HN 0.540 nan 8.150 nan 0.000 0.469 29 L N 1.354 122.581 121.223 0.007 0.000 3.410 29 L HA 0.319 4.659 4.340 -0.000 0.000 0.309 29 L C -0.737 176.140 176.870 0.012 0.000 1.254 29 L CA 0.335 55.180 54.840 0.009 0.000 1.048 29 L CB -0.089 41.974 42.059 0.006 0.000 1.442 29 L HN 0.532 nan 8.230 nan 0.000 0.615 30 L N -1.559 119.672 121.223 0.013 0.000 2.277 30 L HA 0.508 4.848 4.340 -0.000 0.000 0.254 30 L C -0.456 176.427 176.870 0.021 0.000 1.044 30 L CA -1.093 53.757 54.840 0.017 0.000 0.842 30 L CB 1.690 43.759 42.059 0.016 0.000 1.422 30 L HN -0.117 nan 8.230 nan 0.000 0.422 31 D N 0.751 121.167 120.400 0.026 0.000 2.378 31 D HA 0.150 4.790 4.640 -0.000 0.000 0.238 31 D C -2.101 174.212 176.300 0.021 0.000 1.180 31 D CA -0.525 53.493 54.000 0.029 0.000 0.895 31 D CB 0.390 41.211 40.800 0.035 0.000 1.192 31 D HN 0.216 nan 8.370 nan 0.000 0.438 32 P HA -0.095 nan 4.420 nan 0.000 0.271 32 P C -0.307 176.998 177.300 0.009 0.000 1.212 32 P CA 0.314 63.418 63.100 0.006 0.000 0.788 32 P CB 0.390 32.086 31.700 -0.008 0.000 0.865 33 K N 1.000 121.406 120.400 0.011 0.000 2.472 33 K HA 0.119 4.439 4.320 -0.000 0.000 0.280 33 K C 0.988 177.597 176.600 0.016 0.000 1.028 33 K CA 0.273 56.570 56.287 0.017 0.000 1.045 33 K CB -0.099 32.419 32.500 0.029 0.000 0.902 33 K HN 0.575 nan 8.250 nan 0.000 0.478 34 G N 3.540 112.347 108.800 0.012 0.000 2.734 34 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.287 34 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.287 34 G C 0.106 175.011 174.900 0.008 0.000 0.728 34 G CA -0.190 44.915 45.100 0.007 0.000 1.999 34 G HN 0.507 nan 8.290 nan 0.000 0.535 35 Q N 1.205 121.009 119.800 0.006 0.000 2.089 35 Q HA 0.277 4.617 4.340 -0.000 0.000 0.248 35 Q C 0.084 176.070 176.000 -0.023 0.000 0.828 35 Q CA -0.161 55.647 55.803 0.010 0.000 1.102 35 Q CB 1.048 29.820 28.738 0.057 0.000 1.221 35 Q HN 0.791 nan 8.270 nan 0.000 0.455 36 I N -3.488 117.064 120.570 -0.030 0.000 2.775 36 I HA 0.573 4.743 4.170 -0.000 0.000 0.295 36 I C 0.496 176.598 176.117 -0.026 0.000 1.287 36 I CA -0.659 60.616 61.300 -0.042 0.000 1.029 36 I CB 1.873 39.837 38.000 -0.061 0.000 1.282 36 I HN 0.046 nan 8.210 nan 0.000 0.426 37 G N 5.556 114.341 108.800 -0.025 0.000 2.453 37 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 37 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 37 G C 1.077 175.969 174.900 -0.012 0.000 1.201 37 G CA 1.115 46.204 45.100 -0.019 0.000 0.784 37 G HN 0.652 nan 8.290 nan 0.000 0.545 38 L N 1.022 122.242 121.223 -0.004 0.000 1.978 38 L HA -0.248 4.092 4.340 -0.000 0.000 0.218 38 L C 2.986 179.860 176.870 0.008 0.000 1.075 38 L CA 2.205 57.050 54.840 0.008 0.000 0.767 38 L CB -0.761 41.314 42.059 0.026 0.000 0.890 38 L HN 0.577 nan 8.230 nan 0.000 0.434 39 E N -0.102 120.101 120.200 0.006 0.000 2.197 39 E HA -0.347 4.003 4.350 -0.000 0.000 0.205 39 E C 1.880 178.485 176.600 0.009 0.000 1.029 39 E CA 1.764 58.170 56.400 0.010 0.000 0.828 39 E CB -0.208 29.490 29.700 -0.002 0.000 0.737 39 E HN 0.556 nan 8.360 nan 0.000 0.464 40 Q N 0.917 120.716 119.800 -0.002 0.000 1.921 40 Q HA -0.162 4.178 4.340 -0.000 0.000 0.208 40 Q C 2.003 177.997 176.000 -0.010 0.000 0.994 40 Q CA 1.880 57.678 55.803 -0.009 0.000 0.857 40 Q CB -0.777 27.949 28.738 -0.020 0.000 0.925 40 Q HN 0.475 nan 8.270 nan 0.000 0.421 41 R N 1.051 121.541 120.500 -0.016 0.000 3.441 41 R HA 0.135 4.475 4.340 -0.000 0.000 0.225 41 R C 0.791 177.095 176.300 0.006 0.000 1.756 41 R CA 0.640 56.730 56.100 -0.018 0.000 1.504 41 R CB -0.315 29.970 30.300 -0.025 0.000 1.183 41 R HN 0.211 nan 8.270 nan 0.000 0.567 42 S N -1.167 114.544 115.700 0.019 0.000 2.462 42 S HA 0.215 4.685 4.470 -0.000 0.000 0.269 42 S C 1.041 175.668 174.600 0.044 0.000 1.005 42 S CA -0.380 57.840 58.200 0.034 0.000 1.260 42 S CB 0.040 63.262 63.200 0.037 0.000 0.990 42 S HN 0.296 nan 8.310 nan 0.000 0.477 43 L N 1.284 122.531 121.223 0.041 0.000 2.388 43 L HA 0.420 4.760 4.340 -0.000 0.000 0.209 43 L C 1.907 178.810 176.870 0.055 0.000 1.061 43 L CA 0.461 55.329 54.840 0.047 0.000 0.834 43 L CB -0.201 41.881 42.059 0.039 0.000 1.029 43 L HN 0.277 nan 8.230 nan 0.000 0.473 44 I N 0.189 120.787 120.570 0.047 0.000 2.286 44 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 44 I C 2.501 178.693 176.117 0.125 0.000 1.115 44 I CA 1.180 62.516 61.300 0.061 0.000 1.392 44 I CB -0.130 37.873 38.000 0.005 0.000 1.065 44 I HN 0.264 nan 8.210 nan 0.000 0.418 45 L N 0.819 122.108 121.223 0.109 0.000 1.987 45 L HA -0.383 3.957 4.340 -0.000 0.000 0.230 45 L C 2.826 179.806 176.870 0.182 0.000 1.089 45 L CA 2.899 57.839 54.840 0.166 0.000 0.802 45 L CB -0.765 41.356 42.059 0.103 0.000 0.905 45 L HN 0.473 nan 8.230 nan 0.000 0.441 46 T N -1.636 112.984 114.554 0.111 0.000 2.536 46 T HA -0.341 4.009 4.350 -0.000 0.000 0.263 46 T C 1.820 176.571 174.700 0.085 0.000 1.115 46 T CA 1.774 63.922 62.100 0.080 0.000 1.180 46 T CB -1.300 67.603 68.868 0.057 0.000 0.864 46 T HN 0.569 nan 8.240 nan 0.000 0.419 47 A N 1.668 124.546 122.820 0.096 0.000 1.859 47 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 47 A C 2.119 179.780 177.584 0.128 0.000 1.198 47 A CA 2.155 54.247 52.037 0.092 0.000 0.629 47 A CB -1.467 17.588 19.000 0.092 0.000 0.830 47 A HN 0.531 nan 8.150 nan 0.000 0.446 48 F N 1.155 121.118 119.950 0.022 0.000 2.045 48 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 48 F C 2.312 178.133 175.800 0.035 0.000 1.114 48 F CA 2.039 60.056 58.000 0.029 0.000 1.207 48 F CB -1.000 38.020 39.000 0.033 0.000 0.964 48 F HN 0.180 nan 8.300 nan 0.000 0.486 49 G N 0.144 108.863 108.800 -0.135 0.000 2.408 49 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 49 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 49 G C 1.818 176.628 174.900 -0.150 0.000 1.150 49 G CA 0.802 45.755 45.100 -0.246 0.000 0.776 49 G HN 0.464 nan 8.290 nan 0.000 0.542 50 L N -0.118 121.068 121.223 -0.062 0.000 2.187 50 L HA -0.021 4.319 4.340 -0.000 0.000 0.213 50 L C 2.767 179.601 176.870 -0.061 0.000 1.100 50 L CA 0.625 55.439 54.840 -0.043 0.000 0.765 50 L CB -0.212 41.841 42.059 -0.009 0.000 0.904 50 L HN 0.193 nan 8.230 nan 0.000 0.437 51 M N -0.734 118.819 119.600 -0.078 0.000 2.558 51 M HA 0.028 4.508 4.480 -0.000 0.000 0.255 51 M C 1.496 177.724 176.300 -0.121 0.000 1.113 51 M CA 1.335 56.592 55.300 -0.073 0.000 1.097 51 M CB -0.073 32.507 32.600 -0.033 0.000 1.426 51 M HN 0.215 nan 8.290 nan 0.000 0.488 52 L N -1.265 119.842 121.223 -0.193 0.000 2.728 52 L HA 0.189 4.529 4.340 -0.000 0.000 0.238 52 L C 1.722 178.499 176.870 -0.154 0.000 1.143 52 L CA -0.070 54.644 54.840 -0.210 0.000 0.937 52 L CB 0.361 42.211 42.059 -0.350 0.000 1.225 52 L HN 0.168 nan 8.230 nan 0.000 0.507 53 I N -0.519 119.981 120.570 -0.116 0.000 3.194 53 I HA -0.092 4.078 4.170 -0.000 0.000 0.271 53 I C 2.302 178.377 176.117 -0.070 0.000 1.150 53 I CA 0.573 61.823 61.300 -0.084 0.000 1.440 53 I CB 0.457 38.418 38.000 -0.064 0.000 1.276 53 I HN 0.058 nan 8.210 nan 0.000 0.457 54 V N 0.281 120.157 119.914 -0.063 0.000 2.495 54 V HA -0.261 3.859 4.120 -0.000 0.000 0.260 54 V C 2.206 178.269 176.094 -0.052 0.000 1.097 54 V CA 2.014 64.283 62.300 -0.051 0.000 1.105 54 V CB -1.977 29.818 31.823 -0.046 0.000 0.678 54 V HN 0.343 nan 8.190 nan 0.000 0.469 55 V N -0.154 119.720 119.914 -0.066 0.000 2.794 55 V HA -0.217 3.903 4.120 -0.000 0.000 0.260 55 V C 2.121 178.183 176.094 -0.053 0.000 1.103 55 V CA 2.418 64.677 62.300 -0.067 0.000 1.125 55 V CB -0.840 30.926 31.823 -0.094 0.000 0.702 55 V HN 0.555 nan 8.190 nan 0.000 0.494 56 I N -0.780 119.761 120.570 -0.048 0.000 3.196 56 I HA 0.083 4.253 4.170 -0.000 0.000 0.248 56 I C -0.147 175.955 176.117 -0.024 0.000 1.105 56 I CA 0.422 61.701 61.300 -0.035 0.000 1.482 56 I CB -1.407 36.571 38.000 -0.037 0.000 1.400 56 I HN 0.147 nan 8.210 nan 0.000 0.464 57 P HA -0.252 nan 4.420 nan 0.000 0.216 57 P C 1.412 178.702 177.300 -0.017 0.000 1.154 57 P CA 2.446 65.535 63.100 -0.018 0.000 0.865 57 P CB 0.049 31.736 31.700 -0.022 0.000 0.789 58 A N 0.322 123.127 122.820 -0.025 0.000 1.877 58 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 58 A C 2.237 179.811 177.584 -0.018 0.000 1.186 58 A CA 1.653 53.673 52.037 -0.029 0.000 0.620 58 A CB -1.268 17.711 19.000 -0.035 0.000 0.822 58 A HN 0.077 nan 8.150 nan 0.000 0.443 59 I N -0.591 119.971 120.570 -0.013 0.000 2.676 59 I HA -0.064 4.106 4.170 -0.000 0.000 0.259 59 I C 2.239 178.365 176.117 0.014 0.000 1.194 59 I CA 0.796 62.096 61.300 -0.000 0.000 1.473 59 I CB -1.172 36.825 38.000 -0.005 0.000 1.096 59 I HN 0.349 nan 8.210 nan 0.000 0.443 60 L N -0.212 121.017 121.223 0.010 0.000 2.168 60 L HA 0.001 4.341 4.340 -0.000 0.000 0.203 60 L C 2.108 179.000 176.870 0.037 0.000 1.078 60 L CA 0.580 55.432 54.840 0.020 0.000 0.780 60 L CB 0.069 42.133 42.059 0.009 0.000 0.939 60 L HN 0.085 nan 8.230 nan 0.000 0.451 61 M N -0.591 119.023 119.600 0.023 0.000 2.696 61 M HA 0.089 4.569 4.480 -0.000 0.000 0.220 61 M C 1.049 177.375 176.300 0.044 0.000 1.133 61 M CA 0.690 56.008 55.300 0.031 0.000 1.016 61 M CB -0.053 32.541 32.600 -0.010 0.000 1.740 61 M HN 0.277 nan 8.290 nan 0.000 0.502 62 A N -1.834 121.023 122.820 0.062 0.000 1.993 62 A HA 0.165 4.485 4.320 -0.000 0.000 0.202 62 A C 1.681 179.349 177.584 0.140 0.000 1.461 62 A CA 0.457 52.544 52.037 0.083 0.000 0.824 62 A CB -0.221 18.801 19.000 0.037 0.000 1.024 62 A HN 0.212 nan 8.150 nan 0.000 0.507 63 V N 0.685 120.661 119.914 0.102 0.000 2.358 63 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 63 V C 2.791 178.968 176.094 0.139 0.000 1.047 63 V CA 2.023 64.384 62.300 0.103 0.000 1.035 63 V CB -1.553 30.304 31.823 0.057 0.000 0.658 63 V HN 0.548 nan 8.190 nan 0.000 0.452 64 G N -0.644 108.237 108.800 0.134 0.000 2.421 64 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 64 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 64 G C 1.479 176.572 174.900 0.322 0.000 1.171 64 G CA 1.062 46.255 45.100 0.156 0.000 0.775 64 G HN 0.424 nan 8.290 nan 0.000 0.543 65 F N 2.558 122.596 119.950 0.147 0.000 1.997 65 F HA 0.209 4.736 4.527 0.000 0.000 0.296 65 F C 2.047 177.931 175.800 0.140 0.000 1.160 65 F CA 0.728 58.803 58.000 0.125 0.000 1.176 65 F CB -0.753 38.259 39.000 0.020 0.000 0.964 65 F HN 0.173 nan 8.300 nan 0.000 0.484 66 A N -0.651 122.240 122.820 0.119 0.000 2.526 66 A HA 0.208 4.528 4.320 -0.000 0.000 0.287 66 A C -0.032 177.663 177.584 0.185 0.000 1.232 66 A CA 0.828 52.862 52.037 -0.005 0.000 0.900 66 A CB -1.521 17.518 19.000 0.066 0.000 1.077 66 A HN 0.904 nan 8.150 nan 0.000 0.535 67 W N 3.118 124.385 121.300 -0.056 0.000 5.273 67 W HA -0.049 4.611 4.660 -0.000 0.000 0.154 67 W C 1.301 177.822 176.519 0.002 0.000 2.416 67 W CA 0.570 57.913 57.345 -0.004 0.000 1.787 67 W CB -0.292 29.159 29.460 -0.014 0.000 0.721 67 W HN 0.413 nan 8.180 nan 0.000 1.087 68 K N 0.715 120.387 120.400 -1.214 0.000 2.585 68 K HA -0.134 4.186 4.320 -0.000 0.000 0.194 68 K C 1.091 177.366 176.600 -0.542 0.000 1.037 68 K CA 1.043 56.491 56.287 -1.398 0.000 0.964 68 K CB -0.404 31.280 32.500 -1.360 0.000 0.787 68 K HN 0.363 nan 8.250 nan 0.000 0.488 69 Y N 2.210 122.226 120.300 -0.473 0.000 2.618 69 Y HA 0.030 4.580 4.550 -0.000 0.000 0.236 69 Y C 2.698 178.490 175.900 -0.180 0.000 0.993 69 Y CA 0.770 58.701 58.100 -0.281 0.000 1.043 69 Y CB -0.282 38.056 38.460 -0.204 0.000 1.041 69 Y HN -0.074 nan 8.280 nan 0.000 0.468 70 R N 0.089 120.599 120.500 0.016 0.000 2.153 70 R HA 0.099 4.439 4.340 -0.000 0.000 0.218 70 R C 1.583 177.876 176.300 -0.011 0.000 1.072 70 R CA 0.890 56.962 56.100 -0.048 0.000 0.990 70 R CB -0.398 29.928 30.300 0.043 0.000 0.889 70 R HN 0.406 nan 8.270 nan 0.000 0.452 71 A N 0.406 123.253 122.820 0.045 0.000 2.261 71 A HA 0.068 4.388 4.320 -0.000 0.000 0.208 71 A C 0.713 178.321 177.584 0.041 0.000 1.223 71 A CA 0.222 52.315 52.037 0.094 0.000 0.833 71 A CB -0.317 18.828 19.000 0.241 0.000 0.830 71 A HN 0.338 nan 8.150 nan 0.000 0.483 72 S N 0.247 115.913 115.700 -0.057 0.000 2.661 72 S HA 0.084 4.554 4.470 -0.000 0.000 0.265 72 S C 1.789 176.363 174.600 -0.044 0.000 1.225 72 S CA -0.009 58.139 58.200 -0.087 0.000 0.986 72 S CB 0.226 63.328 63.200 -0.164 0.000 1.008 72 S HN 0.687 nan 8.310 nan 0.000 0.565 73 N N 1.761 120.435 118.700 -0.044 0.000 2.084 73 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 73 N C 0.935 176.409 175.510 -0.059 0.000 1.030 73 N CA 1.659 54.690 53.050 -0.031 0.000 0.849 73 N CB -0.673 37.799 38.487 -0.026 0.000 1.012 73 N HN 0.723 nan 8.380 nan 0.000 0.423 74 K N -0.387 119.968 120.400 -0.076 0.000 2.546 74 K HA 0.179 4.499 4.320 -0.000 0.000 0.198 74 K C -0.062 176.482 176.600 -0.093 0.000 1.028 74 K CA 0.575 56.811 56.287 -0.085 0.000 1.150 74 K CB 0.508 32.955 32.500 -0.088 0.000 0.876 74 K HN 0.111 nan 8.250 nan 0.000 0.508 75 D N 0.107 120.455 120.400 -0.086 0.000 2.486 75 D HA 0.142 4.782 4.640 -0.000 0.000 0.243 75 D C -0.585 175.686 176.300 -0.049 0.000 1.146 75 D CA 0.068 54.017 54.000 -0.084 0.000 0.821 75 D CB 1.199 41.931 40.800 -0.113 0.000 1.201 75 D HN 0.242 nan 8.370 nan 0.000 0.525 76 A N 1.706 124.504 122.820 -0.037 0.000 2.679 76 A HA 0.259 4.579 4.320 -0.000 0.000 0.288 76 A C 1.109 178.678 177.584 -0.025 0.000 1.160 76 A CA -0.617 51.416 52.037 -0.008 0.000 0.763 76 A CB 0.774 19.794 19.000 0.033 0.000 1.270 76 A HN -0.021 nan 8.150 nan 0.000 0.417 77 K N 1.017 121.372 120.400 -0.075 0.000 2.184 77 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 77 K C 0.256 176.686 176.600 -0.283 0.000 1.048 77 K CA 2.096 58.258 56.287 -0.208 0.000 0.931 77 K CB -0.303 32.069 32.500 -0.213 0.000 0.718 77 K HN 0.664 nan 8.250 nan 0.000 0.465 78 Y N -1.203 119.103 120.300 0.011 0.000 2.967 78 Y HA 0.153 4.703 4.550 -0.000 0.000 0.311 78 Y C -0.695 175.221 175.900 0.026 0.000 1.555 78 Y CA -1.081 57.029 58.100 0.015 0.000 1.084 78 Y CB 1.844 40.310 38.460 0.011 0.000 1.508 78 Y HN 0.010 nan 8.280 nan 0.000 0.457 79 S N 1.243 117.083 115.700 0.232 0.000 2.150 79 S HA 0.478 4.948 4.470 -0.000 0.000 0.171 79 S C -2.810 171.831 174.600 0.068 0.000 1.620 79 S CA -1.115 57.157 58.200 0.119 0.000 1.190 79 S CB -0.126 63.125 63.200 0.085 0.000 1.102 79 S HN 0.233 nan 8.310 nan 0.000 0.464 80 P HA 0.199 nan 4.420 nan 0.000 0.271 80 P C -0.557 176.777 177.300 0.057 0.000 1.233 80 P CA -0.184 62.956 63.100 0.065 0.000 0.795 80 P CB 0.336 32.097 31.700 0.102 0.000 0.936 81 N N -0.549 118.169 118.700 0.029 0.000 2.264 81 N HA 0.449 5.189 4.740 -0.000 0.000 0.288 81 N C -1.666 173.849 175.510 0.009 0.000 1.094 81 N CA -0.644 52.423 53.050 0.028 0.000 0.817 81 N CB 1.571 40.039 38.487 -0.032 0.000 1.604 81 N HN 0.486 nan 8.380 nan 0.000 0.473 82 W N -0.559 120.719 121.300 -0.036 0.000 3.003 82 W HA 0.459 5.119 4.660 -0.000 0.000 0.362 82 W C 0.920 177.401 176.519 -0.064 0.000 1.213 82 W CA -0.471 56.838 57.345 -0.060 0.000 1.157 82 W CB 1.938 31.360 29.460 -0.064 0.000 1.493 82 W HN 0.564 nan 8.180 nan 0.000 0.589 83 S N -1.136 114.848 115.700 0.473 0.000 2.811 83 S HA 0.187 4.657 4.470 -0.000 0.000 0.237 83 S C -0.135 174.578 174.600 0.188 0.000 1.038 83 S CA 1.298 59.635 58.200 0.228 0.000 0.881 83 S CB -0.154 63.136 63.200 0.151 0.000 0.815 83 S HN 0.599 nan 8.310 nan 0.000 0.582 84 H N -1.606 117.559 119.070 0.160 0.000 3.870 84 H HA 0.782 5.338 4.556 -0.000 0.000 0.354 84 H C 0.284 175.531 175.328 -0.136 0.000 1.614 84 H CA 0.119 56.161 56.048 -0.011 0.000 1.119 84 H CB 0.795 30.549 29.762 -0.013 0.000 1.548 84 H HN 0.071 nan 8.280 nan 0.000 0.751 85 S N -2.181 113.640 115.700 0.203 0.000 1.707 85 S HA -0.035 4.435 4.470 -0.000 0.000 0.180 85 S C -0.252 174.355 174.600 0.011 0.000 0.716 85 S CA 0.483 58.704 58.200 0.034 0.000 1.700 85 S CB -0.854 62.259 63.200 -0.146 0.000 1.074 85 S HN 0.791 nan 8.310 nan 0.000 0.418 86 N N 0.227 118.895 118.700 -0.052 0.000 2.929 86 N HA -0.158 4.582 4.740 -0.000 0.000 0.234 86 N C 0.008 175.378 175.510 -0.233 0.000 0.908 86 N CA 1.852 54.791 53.050 -0.186 0.000 0.993 86 N CB -1.073 37.311 38.487 -0.173 0.000 1.075 86 N HN 0.444 nan 8.380 nan 0.000 0.603 87 K N 0.535 120.833 120.400 -0.170 0.000 2.399 87 K HA 0.304 4.624 4.320 -0.000 0.000 0.204 87 K C 1.639 178.148 176.600 -0.152 0.000 1.023 87 K CA 0.332 56.526 56.287 -0.156 0.000 1.127 87 K CB 0.533 32.972 32.500 -0.102 0.000 0.856 87 K HN 0.302 nan 8.250 nan 0.000 0.514 88 V N -2.612 117.191 119.914 -0.184 0.000 2.725 88 V HA 0.001 4.121 4.120 -0.000 0.000 0.247 88 V C 1.536 177.514 176.094 -0.192 0.000 1.058 88 V CA 0.749 62.960 62.300 -0.149 0.000 1.080 88 V CB -0.219 31.525 31.823 -0.132 0.000 0.713 88 V HN 0.108 nan 8.190 nan 0.000 0.465 89 E N 1.938 121.888 120.200 -0.417 0.000 2.046 89 E HA 0.034 4.384 4.350 -0.000 0.000 0.190 89 E C 2.418 178.792 176.600 -0.377 0.000 0.982 89 E CA 1.230 57.140 56.400 -0.815 0.000 0.800 89 E CB -0.504 28.029 29.700 -1.945 0.000 0.756 89 E HN 0.591 nan 8.360 nan 0.000 0.449 90 A N 1.449 124.047 122.820 -0.370 0.000 1.903 90 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 90 A C 2.556 180.199 177.584 0.098 0.000 1.191 90 A CA 1.805 53.832 52.037 -0.017 0.000 0.638 90 A CB -1.181 17.779 19.000 -0.068 0.000 0.823 90 A HN 0.137 nan 8.150 nan 0.000 0.451 91 V N -0.385 119.537 119.914 0.014 0.000 2.252 91 V HA -0.299 3.821 4.120 -0.000 0.000 0.255 91 V C 1.754 177.903 176.094 0.092 0.000 1.071 91 V CA 2.264 64.584 62.300 0.033 0.000 1.050 91 V CB -0.988 30.837 31.823 0.003 0.000 0.654 91 V HN 0.884 nan 8.190 nan 0.000 0.448 92 V N -5.041 114.976 119.914 0.171 0.000 2.699 92 V HA 0.339 4.459 4.120 -0.000 0.000 0.311 92 V C 0.576 176.920 176.094 0.417 0.000 1.160 92 V CA -0.584 61.844 62.300 0.213 0.000 1.313 92 V CB -0.260 31.670 31.823 0.178 0.000 1.553 92 V HN 0.541 nan 8.190 nan 0.000 0.630 93 W N 0.770 122.058 121.300 -0.020 0.000 3.797 93 W HA 0.017 4.677 4.660 0.000 0.000 0.217 93 W C 2.304 178.813 176.519 -0.017 0.000 0.934 93 W CA 0.808 58.142 57.345 -0.017 0.000 2.464 93 W CB 0.523 29.973 29.460 -0.016 0.000 1.165 93 W HN 0.333 nan 8.180 nan 0.000 0.677 94 T N 1.026 115.706 114.554 0.210 0.000 2.881 94 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 94 T C 1.643 176.355 174.700 0.020 0.000 1.068 94 T CA 2.179 64.328 62.100 0.081 0.000 1.131 94 T CB -0.492 68.430 68.868 0.089 0.000 0.871 94 T HN -0.009 nan 8.240 nan 0.000 0.479 95 V N -0.239 119.689 119.914 0.023 0.000 2.307 95 V HA 0.077 4.197 4.120 -0.000 0.000 0.245 95 V C -0.080 175.985 176.094 -0.048 0.000 1.045 95 V CA 0.941 63.229 62.300 -0.021 0.000 1.024 95 V CB -2.361 29.454 31.823 -0.014 0.000 0.651 95 V HN 0.325 nan 8.190 nan 0.000 0.449 96 P HA -0.141 nan 4.420 nan 0.000 0.214 96 P C 2.077 179.326 177.300 -0.084 0.000 1.163 96 P CA 1.761 64.812 63.100 -0.080 0.000 0.883 96 P CB -0.127 31.502 31.700 -0.119 0.000 0.788 97 I N -1.398 119.109 120.570 -0.105 0.000 2.567 97 I HA -0.201 3.969 4.170 -0.000 0.000 0.257 97 I C 1.815 177.919 176.117 -0.021 0.000 1.184 97 I CA 1.109 62.361 61.300 -0.081 0.000 1.451 97 I CB -0.196 37.741 38.000 -0.106 0.000 1.089 97 I HN -0.108 nan 8.210 nan 0.000 0.441 98 L N 0.260 121.470 121.223 -0.020 0.000 2.156 98 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 98 L C 2.343 179.221 176.870 0.013 0.000 1.095 98 L CA 0.657 55.501 54.840 0.007 0.000 0.770 98 L CB -0.307 41.715 42.059 -0.062 0.000 0.914 98 L HN 0.246 nan 8.230 nan 0.000 0.439 99 I N -0.140 120.408 120.570 -0.037 0.000 2.163 99 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 99 I C 1.477 177.617 176.117 0.037 0.000 1.081 99 I CA 1.026 62.309 61.300 -0.027 0.000 1.353 99 I CB -0.787 37.179 38.000 -0.056 0.000 1.054 99 I HN 0.056 nan 8.210 nan 0.000 0.407 100 I N 2.090 122.666 120.570 0.009 0.000 2.270 100 I HA 0.103 4.273 4.170 -0.000 0.000 0.294 100 I C 0.983 177.123 176.117 0.038 0.000 1.164 100 I CA 0.742 62.049 61.300 0.012 0.000 1.680 100 I CB -0.430 37.554 38.000 -0.027 0.000 1.494 100 I HN 0.312 nan 8.210 nan 0.000 0.767 101 I N 0.201 120.826 120.570 0.092 0.000 3.523 101 I HA -0.136 4.034 4.170 -0.000 0.000 0.261 101 I C 1.241 177.442 176.117 0.140 0.000 1.041 101 I CA 0.095 61.457 61.300 0.104 0.000 1.433 101 I CB -0.233 37.850 38.000 0.139 0.000 2.099 101 I HN -0.021 nan 8.210 nan 0.000 0.356 102 F N 2.091 122.039 119.950 -0.003 0.000 2.051 102 F HA -0.060 4.467 4.527 -0.000 0.000 0.296 102 F C 1.638 177.447 175.800 0.015 0.000 1.122 102 F CA 1.359 59.365 58.000 0.010 0.000 1.201 102 F CB 0.027 39.017 39.000 -0.017 0.000 0.978 102 F HN -0.056 nan 8.300 nan 0.000 0.472 103 L N 0.002 121.343 121.223 0.197 0.000 2.919 103 L HA 0.214 4.554 4.340 -0.000 0.000 0.242 103 L C 0.799 177.716 176.870 0.079 0.000 1.366 103 L CA 0.719 55.615 54.840 0.093 0.000 1.212 103 L CB -1.565 40.514 42.059 0.032 0.000 1.604 103 L HN 0.273 nan 8.230 nan 0.000 0.433 104 A N -1.114 121.759 122.820 0.089 0.000 1.535 104 A HA 0.079 4.399 4.320 -0.000 0.000 0.215 104 A C 1.693 179.332 177.584 0.091 0.000 1.813 104 A CA 0.309 52.389 52.037 0.071 0.000 1.373 104 A CB 0.132 19.159 19.000 0.046 0.000 1.304 104 A HN 0.024 nan 8.150 nan 0.000 0.391 105 V N 1.776 121.731 119.914 0.068 0.000 2.324 105 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 105 V C 2.571 178.770 176.094 0.174 0.000 1.060 105 V CA 2.351 64.701 62.300 0.083 0.000 1.042 105 V CB -1.114 30.706 31.823 -0.004 0.000 0.650 105 V HN 0.549 nan 8.190 nan 0.000 0.450 106 L N -0.302 121.006 121.223 0.142 0.000 1.990 106 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 106 L C 2.640 179.598 176.870 0.148 0.000 1.072 106 L CA 2.268 57.204 54.840 0.160 0.000 0.755 106 L CB -1.495 40.682 42.059 0.196 0.000 0.889 106 L HN 0.384 nan 8.230 nan 0.000 0.432 107 T N -0.984 113.652 114.554 0.137 0.000 2.493 107 T HA -0.339 4.011 4.350 -0.000 0.000 0.256 107 T C 1.164 175.933 174.700 0.114 0.000 1.195 107 T CA 2.140 64.305 62.100 0.109 0.000 1.183 107 T CB -0.831 68.099 68.868 0.104 0.000 0.863 107 T HN 0.513 nan 8.240 nan 0.000 0.418 108 W N 2.944 124.234 121.300 -0.018 0.000 2.278 108 W HA -0.280 4.380 4.660 0.000 0.000 0.336 108 W C 2.310 178.810 176.519 -0.031 0.000 1.322 108 W CA 2.036 59.359 57.345 -0.036 0.000 1.217 108 W CB -0.471 28.974 29.460 -0.025 0.000 1.140 108 W HN -0.009 nan 8.180 nan 0.000 0.465 109 K N -0.610 119.777 120.400 -0.021 0.000 2.001 109 K HA -0.226 4.094 4.320 -0.000 0.000 0.223 109 K C 1.864 178.349 176.600 -0.191 0.000 1.055 109 K CA 2.822 58.958 56.287 -0.252 0.000 0.965 109 K CB -1.572 30.963 32.500 0.059 0.000 0.730 109 K HN 0.295 nan 8.250 nan 0.000 0.449 110 T N 1.319 115.841 114.554 -0.053 0.000 2.751 110 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 110 T C 0.924 175.585 174.700 -0.065 0.000 1.045 110 T CA 1.490 63.572 62.100 -0.030 0.000 1.142 110 T CB -0.418 68.463 68.868 0.022 0.000 0.851 110 T HN 0.278 nan 8.240 nan 0.000 0.474 111 T N 2.802 117.271 114.554 -0.142 0.000 4.282 111 T HA 0.108 4.458 4.350 -0.000 0.000 0.231 111 T C 0.006 174.514 174.700 -0.320 0.000 1.004 111 T CA 0.110 62.093 62.100 -0.195 0.000 1.146 111 T CB -0.261 68.477 68.868 -0.218 0.000 1.285 111 T HN 0.402 nan 8.240 nan 0.000 0.971 112 H N 0.097 119.094 119.070 -0.121 0.000 4.606 112 H HA 0.555 5.111 4.556 -0.000 0.000 0.391 112 H C 1.544 176.831 175.328 -0.067 0.000 1.182 112 H CA 0.117 56.095 56.048 -0.116 0.000 0.517 112 H CB 0.201 29.866 29.762 -0.161 0.000 1.216 112 H HN 0.320 nan 8.280 nan 0.000 0.701 113 A N 0.746 123.633 122.820 0.113 0.000 4.989 113 A HA -0.368 3.952 4.320 -0.000 0.000 0.363 113 A C 1.980 179.592 177.584 0.045 0.000 1.592 113 A CA 2.999 55.058 52.037 0.036 0.000 0.704 113 A CB -1.890 17.129 19.000 0.031 0.000 1.532 113 A HN 0.467 nan 8.150 nan 0.000 0.440 114 L N 0.737 121.996 121.223 0.059 0.000 2.263 114 L HA -0.003 4.337 4.340 -0.000 0.000 0.216 114 L C 0.936 177.841 176.870 0.058 0.000 1.111 114 L CA 2.172 57.056 54.840 0.072 0.000 0.773 114 L CB -0.838 41.271 42.059 0.083 0.000 0.906 114 L HN 0.612 nan 8.230 nan 0.000 0.439 115 E N 0.284 120.518 120.200 0.056 0.000 2.481 115 E HA -0.005 4.345 4.350 -0.000 0.000 0.263 115 E C -1.565 175.047 176.600 0.019 0.000 0.992 115 E CA -0.753 55.677 56.400 0.049 0.000 0.938 115 E CB -0.158 29.585 29.700 0.073 0.000 0.933 115 E HN 0.217 nan 8.360 nan 0.000 0.453 116 P HA 0.024 nan 4.420 nan 0.000 0.273 116 P C 0.205 177.489 177.300 -0.028 0.000 1.372 116 P CA 0.313 63.405 63.100 -0.012 0.000 0.736 116 P CB 0.278 31.997 31.700 0.032 0.000 1.539 117 S N -1.640 114.054 115.700 -0.011 0.000 4.158 117 S HA -0.210 4.260 4.470 -0.000 0.000 0.385 117 S C 1.057 175.639 174.600 -0.030 0.000 1.865 117 S CA 1.873 60.067 58.200 -0.009 0.000 4.249 117 S CB -1.764 61.437 63.200 0.002 0.000 0.204 117 S HN 0.740 nan 8.310 nan 0.000 0.454 118 K N 0.325 120.694 120.400 -0.051 0.000 2.765 118 K HA 0.223 4.543 4.320 -0.000 0.000 0.168 118 K C -2.713 173.840 176.600 -0.078 0.000 1.849 118 K CA 0.529 56.781 56.287 -0.059 0.000 1.350 118 K CB -1.735 30.751 32.500 -0.023 0.000 2.021 118 K HN 0.464 nan 8.250 nan 0.000 0.603 119 P HA -0.148 nan 4.420 nan 0.000 0.237 119 P C -0.320 176.950 177.300 -0.051 0.000 1.046 119 P CA 0.696 63.753 63.100 -0.072 0.000 0.791 119 P CB -0.046 31.599 31.700 -0.092 0.000 0.660 120 L N 0.898 122.104 121.223 -0.029 0.000 2.334 120 L HA 0.824 5.164 4.340 -0.000 0.000 0.277 120 L C 0.012 176.859 176.870 -0.038 0.000 1.075 120 L CA -1.000 53.839 54.840 -0.002 0.000 0.804 120 L CB 0.778 42.841 42.059 0.006 0.000 1.174 120 L HN 0.479 nan 8.230 nan 0.000 0.438 121 A N 3.158 125.967 122.820 -0.018 0.000 2.330 121 A HA 0.537 4.857 4.320 -0.000 0.000 0.303 121 A C -1.047 176.571 177.584 0.057 0.000 1.150 121 A CA -0.494 51.512 52.037 -0.052 0.000 0.921 121 A CB -0.646 18.355 19.000 0.001 0.000 1.462 121 A HN 1.186 nan 8.150 nan 0.000 0.388 122 H N -1.276 117.845 119.070 0.085 0.000 2.894 122 H HA 0.899 5.455 4.556 0.000 0.000 0.368 122 H C -0.984 174.357 175.328 0.021 0.000 1.181 122 H CA -1.051 55.042 56.048 0.075 0.000 1.146 122 H CB 1.623 31.441 29.762 0.092 0.000 1.839 122 H HN 0.034 nan 8.280 nan 0.000 0.557 123 D N 0.385 120.921 120.400 0.227 0.000 2.783 123 D HA 0.051 4.691 4.640 -0.000 0.000 0.306 123 D C -0.493 175.842 176.300 0.059 0.000 1.633 123 D CA -0.131 53.948 54.000 0.132 0.000 0.796 123 D CB 0.453 41.281 40.800 0.047 0.000 1.230 123 D HN 0.631 nan 8.370 nan 0.000 0.441 124 E N 0.774 120.992 120.200 0.031 0.000 2.271 124 E HA -0.215 4.135 4.350 -0.000 0.000 0.223 124 E C 0.613 177.182 176.600 -0.052 0.000 1.223 124 E CA 0.844 57.219 56.400 -0.040 0.000 0.704 124 E CB -0.768 28.913 29.700 -0.032 0.000 1.194 124 E HN 0.528 nan 8.360 nan 0.000 0.375 125 K N -1.951 118.399 120.400 -0.083 0.000 2.929 125 K HA 0.091 4.411 4.320 -0.000 0.000 0.188 125 K C -2.323 174.176 176.600 -0.168 0.000 1.654 125 K CA -0.272 55.959 56.287 -0.093 0.000 1.349 125 K CB 0.056 32.516 32.500 -0.066 0.000 1.879 125 K HN -0.050 nan 8.250 nan 0.000 0.626 126 P HA 0.001 nan 4.420 nan 0.000 0.254 126 P C -0.411 176.524 177.300 -0.608 0.000 1.186 126 P CA 0.316 63.099 63.100 -0.528 0.000 0.868 126 P CB -0.187 31.018 31.700 -0.825 0.000 0.856 127 I N 2.085 122.451 120.570 -0.339 0.000 3.161 127 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 127 I C 1.071 177.028 176.117 -0.266 0.000 1.252 127 I CA 1.224 62.426 61.300 -0.163 0.000 1.374 127 I CB 0.035 38.103 38.000 0.114 0.000 1.359 127 I HN 0.218 nan 8.210 nan 0.000 0.606 128 T N 5.225 119.740 114.554 -0.065 0.000 3.141 128 T HA 0.529 4.879 4.350 -0.000 0.000 0.377 128 T C -0.009 174.697 174.700 0.010 0.000 1.258 128 T CA -0.416 61.674 62.100 -0.017 0.000 1.263 128 T CB -0.206 68.680 68.868 0.029 0.000 1.066 128 T HN 0.238 nan 8.240 nan 0.000 0.546 129 I N 1.793 122.347 120.570 -0.027 0.000 2.945 129 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 129 I C 0.392 176.466 176.117 -0.072 0.000 1.093 129 I CA -0.543 60.717 61.300 -0.067 0.000 1.336 129 I CB 0.618 38.593 38.000 -0.041 0.000 1.435 129 I HN 0.441 nan 8.210 nan 0.000 0.593 130 E N 2.654 122.813 120.200 -0.068 0.000 2.283 130 E HA 0.368 4.718 4.350 -0.000 0.000 0.258 130 E C -1.363 175.285 176.600 0.079 0.000 0.893 130 E CA -0.581 55.738 56.400 -0.134 0.000 0.798 130 E CB 2.090 31.534 29.700 -0.427 0.000 1.242 130 E HN 0.230 nan 8.360 nan 0.000 0.414 131 V N 3.045 123.011 119.914 0.085 0.000 2.555 131 V HA 0.116 4.236 4.120 -0.000 0.000 0.286 131 V C 0.159 176.173 176.094 -0.132 0.000 1.044 131 V CA -0.323 61.922 62.300 -0.091 0.000 1.026 131 V CB 1.226 32.957 31.823 -0.154 0.000 0.981 131 V HN 0.550 nan 8.190 nan 0.000 0.480 132 V N 3.997 123.732 119.914 -0.297 0.000 2.562 132 V HA 0.116 4.236 4.120 -0.000 0.000 0.274 132 V C 0.566 176.462 176.094 -0.329 0.000 1.075 132 V CA -0.309 61.918 62.300 -0.122 0.000 1.204 132 V CB 0.941 32.924 31.823 0.266 0.000 1.478 132 V HN 1.003 nan 8.190 nan 0.000 0.622 133 S N 1.403 116.713 115.700 -0.649 0.000 2.611 133 S HA 0.367 4.837 4.470 -0.000 0.000 0.317 133 S C 0.013 174.294 174.600 -0.532 0.000 1.208 133 S CA -0.053 57.596 58.200 -0.918 0.000 1.217 133 S CB 0.181 62.526 63.200 -1.425 0.000 1.085 133 S HN 0.452 nan 8.310 nan 0.000 0.529 134 M N 1.758 121.117 119.600 -0.402 0.000 2.237 134 M HA 0.318 4.798 4.480 -0.000 0.000 0.209 134 M C 0.243 176.301 176.300 -0.404 0.000 1.058 134 M CA -0.464 54.640 55.300 -0.325 0.000 1.376 134 M CB 0.205 32.641 32.600 -0.273 0.000 1.151 134 M HN 0.411 nan 8.290 nan 0.000 0.711 135 D N 1.308 121.427 120.400 -0.469 0.000 2.346 135 D HA -0.052 4.588 4.640 -0.000 0.000 0.267 135 D C -0.489 175.440 176.300 -0.618 0.000 1.320 135 D CA 0.650 54.147 54.000 -0.838 0.000 0.951 135 D CB -0.076 40.118 40.800 -1.010 0.000 1.079 135 D HN 0.465 nan 8.370 nan 0.000 0.509 136 W N 1.385 122.596 121.300 -0.149 0.000 4.141 136 W HA -0.269 4.391 4.660 -0.000 0.000 0.336 136 W C 0.534 177.050 176.519 -0.006 0.000 1.258 136 W CA 0.279 57.559 57.345 -0.108 0.000 0.747 136 W CB -2.380 27.016 29.460 -0.106 0.000 2.338 136 W HN 0.414 nan 8.180 nan 0.000 1.410 137 K N -1.724 118.766 120.400 0.151 0.000 2.522 137 K HA 0.635 4.955 4.320 -0.000 0.000 0.275 137 K C -1.011 175.717 176.600 0.215 0.000 1.006 137 K CA -0.974 55.446 56.287 0.221 0.000 0.890 137 K CB 1.229 33.800 32.500 0.117 0.000 1.475 137 K HN -0.140 nan 8.250 nan 0.000 0.441 138 W N 2.040 123.297 121.300 -0.071 0.000 2.483 138 W HA 0.345 5.005 4.660 -0.000 0.000 0.291 138 W C -0.988 175.286 176.519 -0.407 0.000 0.997 138 W CA -0.665 56.509 57.345 -0.285 0.000 1.591 138 W CB 0.613 29.867 29.460 -0.343 0.000 1.434 138 W HN 0.440 nan 8.180 nan 0.000 0.420 139 F N 3.267 122.972 119.950 -0.409 0.000 2.410 139 F HA 0.630 5.157 4.527 -0.000 0.000 0.334 139 F C -0.714 174.741 175.800 -0.574 0.000 1.134 139 F CA -0.571 57.247 58.000 -0.304 0.000 1.227 139 F CB 0.427 39.280 39.000 -0.245 0.000 1.194 139 F HN 0.001 nan 8.300 nan 0.000 0.571 140 F N 4.425 123.805 119.950 -0.949 0.000 2.599 140 F HA 0.589 5.116 4.527 -0.000 0.000 0.311 140 F C -0.734 174.495 175.800 -0.950 0.000 1.076 140 F CA -0.974 56.607 58.000 -0.699 0.000 0.937 140 F CB 1.753 40.557 39.000 -0.327 0.000 1.282 140 F HN 0.146 nan 8.300 nan 0.000 0.460 141 I N 2.184 122.578 120.570 -0.292 0.000 2.447 141 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 141 I C -1.449 174.597 176.117 -0.119 0.000 1.023 141 I CA -0.659 60.543 61.300 -0.163 0.000 1.083 141 I CB 1.741 39.751 38.000 0.015 0.000 1.245 141 I HN 0.538 nan 8.210 nan 0.000 0.434 142 Y N 7.873 128.198 120.300 0.043 0.000 2.434 142 Y HA 0.231 4.781 4.550 -0.000 0.000 0.341 142 Y C -1.294 174.620 175.900 0.024 0.000 0.965 142 Y CA -1.681 56.447 58.100 0.045 0.000 1.205 142 Y CB 1.315 39.810 38.460 0.059 0.000 1.121 142 Y HN 0.466 nan 8.280 nan 0.000 0.507 143 P HA -0.204 nan 4.420 nan 0.000 0.215 143 P C -0.228 177.118 177.300 0.076 0.000 1.157 143 P CA 1.637 64.792 63.100 0.092 0.000 0.868 143 P CB 0.398 32.124 31.700 0.043 0.000 0.788 144 E N -1.349 118.893 120.200 0.070 0.000 2.815 144 E HA 0.172 4.522 4.350 -0.000 0.000 0.211 144 E C 0.889 177.481 176.600 -0.014 0.000 1.004 144 E CA -0.073 56.339 56.400 0.020 0.000 1.173 144 E CB 0.650 30.349 29.700 -0.002 0.000 1.163 144 E HN 0.105 nan 8.360 nan 0.000 0.449 145 Q N -0.772 119.032 119.800 0.007 0.000 2.599 145 Q HA 0.318 4.658 4.340 -0.000 0.000 0.229 145 Q C 1.263 177.248 176.000 -0.025 0.000 0.800 145 Q CA 1.133 56.895 55.803 -0.068 0.000 0.937 145 Q CB 0.944 29.565 28.738 -0.196 0.000 1.285 145 Q HN 0.310 nan 8.270 nan 0.000 0.600 146 G N 0.588 109.416 108.800 0.048 0.000 2.184 146 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.206 146 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.206 146 G C 0.213 175.158 174.900 0.074 0.000 0.995 146 G CA 0.284 45.414 45.100 0.051 0.000 0.651 146 G HN 0.333 nan 8.290 nan 0.000 0.511 147 I N -2.159 118.473 120.570 0.104 0.000 3.436 147 I HA 0.990 5.160 4.170 -0.000 0.000 0.296 147 I C 0.110 176.371 176.117 0.241 0.000 1.143 147 I CA -1.169 60.205 61.300 0.123 0.000 1.009 147 I CB 2.135 40.116 38.000 -0.031 0.000 1.301 147 I HN 0.738 nan 8.210 nan 0.000 0.503 148 A N 0.768 123.781 122.820 0.322 0.000 2.572 148 A HA 0.823 5.143 4.320 -0.000 0.000 0.295 148 A C -0.537 177.359 177.584 0.519 0.000 1.072 148 A CA -0.158 52.104 52.037 0.376 0.000 0.691 148 A CB 1.593 20.986 19.000 0.654 0.000 1.291 148 A HN 0.983 nan 8.150 nan 0.000 0.404 149 T N -2.159 112.597 114.554 0.337 0.000 2.887 149 T HA 0.797 5.147 4.350 -0.000 0.000 0.292 149 T C -1.163 173.795 174.700 0.430 0.000 1.087 149 T CA -0.738 61.595 62.100 0.389 0.000 1.009 149 T CB 1.538 70.673 68.868 0.445 0.000 1.203 149 T HN 1.346 nan 8.240 nan 0.000 0.518 150 V N 2.433 122.553 119.914 0.343 0.000 2.624 150 V HA 0.473 4.593 4.120 -0.000 0.000 0.294 150 V C -0.103 176.169 176.094 0.298 0.000 1.077 150 V CA -0.935 61.565 62.300 0.333 0.000 0.905 150 V CB 0.991 32.984 31.823 0.283 0.000 1.025 150 V HN 1.102 nan 8.190 nan 0.000 0.440 151 N N 2.550 121.491 118.700 0.403 0.000 2.901 151 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 151 N C -0.062 175.715 175.510 0.446 0.000 1.044 151 N CA 1.540 54.831 53.050 0.401 0.000 0.847 151 N CB -0.217 38.432 38.487 0.270 0.000 1.127 151 N HN 0.939 nan 8.380 nan 0.000 0.562 152 E N 0.467 120.978 120.200 0.518 0.000 2.597 152 E HA 0.300 4.650 4.350 -0.000 0.000 0.310 152 E C -1.424 175.420 176.600 0.407 0.000 0.970 152 E CA -0.413 56.249 56.400 0.437 0.000 0.819 152 E CB 1.294 31.181 29.700 0.312 0.000 1.267 152 E HN 0.267 nan 8.360 nan 0.000 0.411 153 I N 1.385 122.029 120.570 0.124 0.000 2.439 153 I HA 0.738 4.908 4.170 -0.000 0.000 0.283 153 I C -0.035 175.608 176.117 -0.790 0.000 1.023 153 I CA -0.936 60.238 61.300 -0.211 0.000 1.100 153 I CB 1.603 39.297 38.000 -0.510 0.000 1.238 153 I HN 0.433 nan 8.210 nan 0.000 0.445 154 A N 6.035 127.999 122.820 -1.426 0.000 2.252 154 A HA 1.010 5.330 4.320 -0.000 0.000 0.305 154 A C -0.736 176.246 177.584 -1.004 0.000 1.097 154 A CA -0.272 50.808 52.037 -1.595 0.000 0.849 154 A CB 0.788 18.553 19.000 -2.057 0.000 1.142 154 A HN 0.781 nan 8.150 nan 0.000 0.499 155 F N -3.841 115.845 119.950 -0.440 0.000 2.746 155 F HA 0.577 5.104 4.527 0.000 0.000 0.311 155 F C -3.374 171.911 175.800 -0.859 0.000 1.135 155 F CA -2.612 54.876 58.000 -0.853 0.000 0.954 155 F CB -0.045 38.718 39.000 -0.394 0.000 1.276 155 F HN 0.312 nan 8.300 nan 0.000 0.440 156 P HA 0.449 nan 4.420 nan 0.000 0.274 156 P C -0.677 176.526 177.300 -0.161 0.000 1.264 156 P CA 0.065 62.911 63.100 -0.423 0.000 0.795 156 P CB 0.436 31.892 31.700 -0.406 0.000 1.064 157 A N 0.171 122.928 122.820 -0.104 0.000 2.256 157 A HA 0.369 4.689 4.320 -0.000 0.000 0.318 157 A C -0.080 177.455 177.584 -0.082 0.000 1.103 157 A CA -0.621 51.380 52.037 -0.059 0.000 0.860 157 A CB -0.284 18.703 19.000 -0.021 0.000 1.182 157 A HN 0.649 nan 8.150 nan 0.000 0.501 158 N N 0.506 119.164 118.700 -0.069 0.000 2.684 158 N HA -0.151 4.589 4.740 -0.000 0.000 0.284 158 N C -0.408 175.050 175.510 -0.087 0.000 1.067 158 N CA 1.641 54.651 53.050 -0.068 0.000 0.791 158 N CB -0.873 37.587 38.487 -0.046 0.000 0.934 158 N HN 1.013 nan 8.380 nan 0.000 0.566 159 T N -2.698 111.785 114.554 -0.118 0.000 2.786 159 T HA 0.480 4.830 4.350 -0.000 0.000 0.316 159 T C -3.259 171.342 174.700 -0.166 0.000 1.503 159 T CA -1.266 60.751 62.100 -0.138 0.000 1.019 159 T CB 2.768 71.534 68.868 -0.169 0.000 1.415 159 T HN -0.206 nan 8.240 nan 0.000 0.496 160 P HA 0.483 nan 4.420 nan 0.000 0.286 160 P C -0.873 176.252 177.300 -0.291 0.000 1.269 160 P CA -0.610 62.391 63.100 -0.166 0.000 0.787 160 P CB 0.740 32.405 31.700 -0.059 0.000 0.920 161 V N 4.839 124.560 119.914 -0.322 0.000 2.277 161 V HA 0.202 4.322 4.120 -0.000 0.000 0.269 161 V C -0.438 175.208 176.094 -0.747 0.000 1.036 161 V CA -0.782 61.163 62.300 -0.591 0.000 0.821 161 V CB -0.636 30.739 31.823 -0.747 0.000 1.052 161 V HN 0.390 nan 8.190 nan 0.000 0.462 162 Y N 4.372 124.236 120.300 -0.727 0.000 2.531 162 Y HA 0.446 4.996 4.550 0.000 0.000 0.347 162 Y C 0.026 175.705 175.900 -0.369 0.000 1.024 162 Y CA -1.376 56.506 58.100 -0.363 0.000 1.306 162 Y CB 0.020 38.376 38.460 -0.173 0.000 1.149 162 Y HN 0.487 nan 8.280 nan 0.000 0.527 163 F N 3.371 123.476 119.950 0.259 0.000 2.385 163 F HA 0.398 4.925 4.527 -0.000 0.000 0.360 163 F C 0.423 176.191 175.800 -0.052 0.000 1.122 163 F CA -0.997 57.005 58.000 0.004 0.000 1.090 163 F CB 0.886 39.813 39.000 -0.122 0.000 1.150 163 F HN 0.114 nan 8.300 nan 0.000 0.472 164 K N 4.105 124.539 120.400 0.058 0.000 2.263 164 K HA 0.670 4.990 4.320 -0.000 0.000 0.272 164 K C -0.906 175.744 176.600 0.083 0.000 1.033 164 K CA -0.447 55.831 56.287 -0.016 0.000 0.884 164 K CB 2.154 34.395 32.500 -0.431 0.000 1.107 164 K HN 0.392 nan 8.250 nan 0.000 0.460 165 V N 1.217 121.206 119.914 0.124 0.000 3.040 165 V HA 0.583 4.703 4.120 -0.000 0.000 0.312 165 V C 0.117 176.203 176.094 -0.013 0.000 1.115 165 V CA -0.719 61.602 62.300 0.035 0.000 0.998 165 V CB 2.111 33.864 31.823 -0.117 0.000 1.042 165 V HN 0.937 nan 8.190 nan 0.000 0.433 166 T N 0.440 114.936 114.554 -0.097 0.000 2.663 166 T HA 0.564 4.914 4.350 -0.000 0.000 0.297 166 T C -1.612 172.964 174.700 -0.207 0.000 1.505 166 T CA 0.332 62.323 62.100 -0.181 0.000 1.024 166 T CB 1.482 70.224 68.868 -0.211 0.000 1.865 166 T HN 1.046 nan 8.240 nan 0.000 0.453 167 S N 0.090 115.664 115.700 -0.210 0.000 2.537 167 S HA 0.496 4.966 4.470 -0.000 0.000 0.270 167 S C -0.054 174.420 174.600 -0.210 0.000 1.142 167 S CA -0.445 57.618 58.200 -0.227 0.000 0.870 167 S CB 1.763 64.819 63.200 -0.240 0.000 1.112 167 S HN 0.711 nan 8.310 nan 0.000 0.466 168 N N 2.264 120.864 118.700 -0.165 0.000 2.454 168 N HA 0.133 4.873 4.740 -0.000 0.000 0.177 168 N C 0.889 176.310 175.510 -0.148 0.000 1.049 168 N CA 0.720 53.753 53.050 -0.028 0.000 0.887 168 N CB 0.545 39.091 38.487 0.099 0.000 1.095 168 N HN 0.455 nan 8.380 nan 0.000 0.446 169 S N -0.321 115.242 115.700 -0.227 0.000 4.089 169 S HA 0.375 4.845 4.470 -0.000 0.000 0.191 169 S C 0.252 174.685 174.600 -0.277 0.000 0.964 169 S CA 0.148 58.205 58.200 -0.239 0.000 1.612 169 S CB -0.368 62.681 63.200 -0.251 0.000 0.736 169 S HN 0.051 nan 8.310 nan 0.000 0.773 170 V N 2.580 122.360 119.914 -0.223 0.000 3.036 170 V HA 0.533 4.653 4.120 -0.000 0.000 0.308 170 V C 0.547 176.519 176.094 -0.202 0.000 1.070 170 V CA -0.817 61.361 62.300 -0.202 0.000 1.056 170 V CB 0.521 32.273 31.823 -0.120 0.000 1.084 170 V HN 0.909 nan 8.190 nan 0.000 0.471 171 M N 1.760 121.237 119.600 -0.205 0.000 2.184 171 M HA 0.400 4.880 4.480 -0.000 0.000 0.296 171 M C -0.086 176.248 176.300 0.057 0.000 1.165 171 M CA 0.420 55.667 55.300 -0.087 0.000 1.175 171 M CB 0.187 32.783 32.600 -0.008 0.000 1.392 171 M HN 0.912 nan 8.290 nan 0.000 0.457 172 N N -0.896 117.921 118.700 0.195 0.000 3.308 172 N HA 0.283 5.023 4.740 -0.000 0.000 0.276 172 N C -2.072 173.648 175.510 0.350 0.000 1.533 172 N CA -0.489 52.761 53.050 0.333 0.000 0.878 172 N CB 2.404 40.978 38.487 0.145 0.000 1.566 172 N HN 0.779 nan 8.380 nan 0.000 0.546 173 S N 0.468 116.420 115.700 0.420 0.000 2.473 173 S HA 0.567 5.037 4.470 -0.000 0.000 0.307 173 S C -1.350 173.643 174.600 0.655 0.000 1.094 173 S CA -0.539 57.917 58.200 0.428 0.000 1.070 173 S CB 0.284 63.660 63.200 0.293 0.000 1.019 173 S HN 0.368 nan 8.310 nan 0.000 0.480 174 F N 6.722 126.950 119.950 0.462 0.000 2.361 174 F HA 0.731 5.258 4.527 -0.000 0.000 0.364 174 F C -1.339 174.717 175.800 0.425 0.000 1.120 174 F CA -1.032 57.306 58.000 0.564 0.000 1.102 174 F CB 0.484 39.702 39.000 0.364 0.000 1.183 174 F HN 0.558 nan 8.300 nan 0.000 0.476 175 F N 7.467 127.229 119.950 -0.313 0.000 2.588 175 F HA 0.603 5.130 4.527 0.000 0.000 0.314 175 F C -1.802 173.760 175.800 -0.396 0.000 1.134 175 F CA -1.686 56.126 58.000 -0.313 0.000 0.961 175 F CB 1.491 40.434 39.000 -0.094 0.000 1.239 175 F HN 0.276 nan 8.300 nan 0.000 0.448 176 I N 8.890 128.881 120.570 -0.965 0.000 2.437 176 I HA 0.305 4.475 4.170 -0.000 0.000 0.279 176 I C -2.063 173.347 176.117 -1.178 0.000 1.028 176 I CA -1.843 58.902 61.300 -0.924 0.000 1.142 176 I CB 1.638 39.293 38.000 -0.576 0.000 1.266 176 I HN 0.400 nan 8.210 nan 0.000 0.461 177 P HA -0.200 nan 4.420 nan 0.000 0.205 177 P C 1.272 178.359 177.300 -0.356 0.000 1.164 177 P CA 1.273 63.903 63.100 -0.784 0.000 0.938 177 P CB 0.153 31.606 31.700 -0.412 0.000 0.777 178 R N -0.947 119.411 120.500 -0.236 0.000 2.417 178 R HA -0.032 4.308 4.340 -0.000 0.000 0.220 178 R C 1.443 177.650 176.300 -0.155 0.000 1.128 178 R CA 0.891 56.922 56.100 -0.115 0.000 1.048 178 R CB -1.408 28.895 30.300 0.005 0.000 0.835 178 R HN 0.330 nan 8.270 nan 0.000 0.483 179 L N -2.171 118.909 121.223 -0.237 0.000 3.086 179 L HA 0.290 4.630 4.340 -0.000 0.000 0.274 179 L C 0.710 177.523 176.870 -0.096 0.000 1.184 179 L CA 0.062 54.782 54.840 -0.199 0.000 1.002 179 L CB 0.585 42.471 42.059 -0.289 0.000 1.383 179 L HN 0.222 nan 8.230 nan 0.000 0.582 180 G N 1.980 110.746 108.800 -0.056 0.000 2.395 180 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.292 180 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.292 180 G C 0.053 175.086 174.900 0.222 0.000 0.953 180 G CA 0.787 45.989 45.100 0.169 0.000 1.207 180 G HN 0.443 nan 8.290 nan 0.000 0.503 181 S N -0.463 115.387 115.700 0.250 0.000 2.542 181 S HA 0.639 5.109 4.470 -0.000 0.000 0.245 181 S C -0.430 174.454 174.600 0.475 0.000 1.325 181 S CA -0.696 57.638 58.200 0.224 0.000 1.176 181 S CB 1.985 65.196 63.200 0.018 0.000 1.045 181 S HN 0.708 nan 8.310 nan 0.000 0.481 182 Q N 1.870 121.897 119.800 0.378 0.000 2.387 182 Q HA 0.867 5.207 4.340 -0.000 0.000 0.273 182 Q C -1.628 174.478 176.000 0.177 0.000 1.089 182 Q CA -0.968 54.962 55.803 0.211 0.000 0.824 182 Q CB 1.774 30.240 28.738 -0.454 0.000 1.367 182 Q HN 0.696 nan 8.270 nan 0.000 0.443 183 I N 1.194 121.904 120.570 0.235 0.000 2.768 183 I HA 0.233 4.403 4.170 -0.000 0.000 0.298 183 I C -1.671 174.652 176.117 0.344 0.000 1.672 183 I CA -0.578 60.890 61.300 0.279 0.000 0.962 183 I CB 1.355 39.523 38.000 0.281 0.000 1.409 183 I HN 0.721 nan 8.210 nan 0.000 0.549 184 Y N 4.160 124.542 120.300 0.137 0.000 2.314 184 Y HA 0.868 5.418 4.550 0.000 0.000 0.359 184 Y C -0.165 175.820 175.900 0.143 0.000 1.360 184 Y CA -0.968 57.221 58.100 0.147 0.000 1.697 184 Y CB 0.278 38.806 38.460 0.114 0.000 1.630 184 Y HN 0.809 nan 8.280 nan 0.000 0.583 185 A N 1.926 124.653 122.820 -0.155 0.000 3.124 185 A HA 0.395 4.715 4.320 -0.000 0.000 0.295 185 A C -0.905 176.555 177.584 -0.208 0.000 1.199 185 A CA -0.570 51.277 52.037 -0.318 0.000 0.845 185 A CB -0.599 18.315 19.000 -0.143 0.000 1.381 185 A HN 0.840 nan 8.150 nan 0.000 0.537 186 M N 1.931 121.367 119.600 -0.273 0.000 2.233 186 M HA 0.569 5.049 4.480 -0.000 0.000 0.350 186 M C 0.809 177.034 176.300 -0.124 0.000 1.176 186 M CA 0.152 55.450 55.300 -0.002 0.000 1.150 186 M CB 1.040 33.817 32.600 0.295 0.000 1.530 186 M HN 0.856 nan 8.290 nan 0.000 0.459 187 A N 3.071 125.797 122.820 -0.157 0.000 2.531 187 A HA 0.430 4.750 4.320 -0.000 0.000 0.236 187 A C 1.062 178.531 177.584 -0.192 0.000 1.062 187 A CA 0.341 52.224 52.037 -0.257 0.000 0.760 187 A CB -0.724 18.036 19.000 -0.399 0.000 0.995 187 A HN 1.477 nan 8.150 nan 0.000 0.501 188 G N 0.756 109.444 108.800 -0.186 0.000 2.249 188 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.273 188 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.273 188 G C -0.046 174.800 174.900 -0.091 0.000 1.036 188 G CA 0.912 45.948 45.100 -0.107 0.000 0.824 188 G HN 1.872 nan 8.290 nan 0.000 0.504 189 M N -2.358 117.170 119.600 -0.120 0.000 2.562 189 M HA 0.517 4.997 4.480 -0.000 0.000 0.281 189 M C -0.958 175.275 176.300 -0.112 0.000 1.195 189 M CA -1.007 54.242 55.300 -0.084 0.000 0.888 189 M CB 1.564 34.157 32.600 -0.012 0.000 1.731 189 M HN 0.045 nan 8.290 nan 0.000 0.493 190 Q N 2.325 122.098 119.800 -0.044 0.000 2.303 190 Q HA 0.481 4.821 4.340 -0.000 0.000 0.257 190 Q C -0.713 175.287 176.000 0.001 0.000 0.941 190 Q CA -0.228 55.593 55.803 0.030 0.000 0.931 190 Q CB 1.497 30.314 28.738 0.132 0.000 1.215 190 Q HN 0.774 nan 8.270 nan 0.000 0.437 191 T N 1.825 116.352 114.554 -0.045 0.000 2.799 191 T HA 0.506 4.856 4.350 -0.000 0.000 0.286 191 T C -0.352 174.359 174.700 0.019 0.000 0.973 191 T CA -0.800 61.258 62.100 -0.069 0.000 1.035 191 T CB 1.206 69.946 68.868 -0.214 0.000 0.932 191 T HN 0.589 nan 8.240 nan 0.000 0.469 192 R N 2.824 123.345 120.500 0.035 0.000 2.338 192 R HA 0.792 5.132 4.340 -0.000 0.000 0.317 192 R C -1.188 175.122 176.300 0.016 0.000 0.968 192 R CA -0.800 55.297 56.100 -0.004 0.000 0.849 192 R CB 0.943 31.207 30.300 -0.060 0.000 1.128 192 R HN 0.810 nan 8.270 nan 0.000 0.448 193 L N 2.642 123.894 121.223 0.049 0.000 2.643 193 L HA 0.421 4.761 4.340 -0.000 0.000 0.256 193 L C -1.658 175.477 176.870 0.440 0.000 0.931 193 L CA -0.563 54.387 54.840 0.183 0.000 0.895 193 L CB 2.021 44.232 42.059 0.253 0.000 1.430 193 L HN 0.847 nan 8.230 nan 0.000 0.419 194 H N 3.310 122.556 119.070 0.293 0.000 2.834 194 H HA 0.794 5.350 4.556 0.000 0.000 0.369 194 H C -1.423 174.099 175.328 0.323 0.000 1.174 194 H CA -0.866 55.314 56.048 0.220 0.000 1.165 194 H CB 2.995 32.743 29.762 -0.024 0.000 1.820 194 H HN 0.532 nan 8.280 nan 0.000 0.558 195 L N 1.863 123.290 121.223 0.339 0.000 2.518 195 L HA 0.414 4.754 4.340 -0.000 0.000 0.257 195 L C -1.865 175.007 176.870 0.003 0.000 0.980 195 L CA -0.842 54.132 54.840 0.223 0.000 0.837 195 L CB 2.214 44.509 42.059 0.393 0.000 1.410 195 L HN 0.504 nan 8.230 nan 0.000 0.410 196 I N 3.272 123.826 120.570 -0.026 0.000 2.439 196 I HA 0.514 4.684 4.170 -0.000 0.000 0.285 196 I C 0.113 176.162 176.117 -0.113 0.000 1.021 196 I CA -0.433 60.818 61.300 -0.082 0.000 1.091 196 I CB 1.446 39.419 38.000 -0.045 0.000 1.242 196 I HN 0.667 nan 8.210 nan 0.000 0.439 197 A N 5.534 128.258 122.820 -0.159 0.000 2.301 197 A HA 0.576 4.896 4.320 -0.000 0.000 0.312 197 A C 0.316 177.852 177.584 -0.079 0.000 1.182 197 A CA -0.484 51.463 52.037 -0.150 0.000 0.826 197 A CB 0.374 19.266 19.000 -0.181 0.000 1.134 197 A HN 0.811 nan 8.150 nan 0.000 0.501 198 N N 0.689 119.362 118.700 -0.045 0.000 2.351 198 N HA 0.141 4.881 4.740 -0.000 0.000 0.254 198 N C -0.890 174.626 175.510 0.010 0.000 1.241 198 N CA 0.032 53.070 53.050 -0.020 0.000 0.883 198 N CB 0.646 39.120 38.487 -0.021 0.000 1.202 198 N HN 0.680 nan 8.380 nan 0.000 0.512 199 E N 1.132 121.358 120.200 0.043 0.000 2.478 199 E HA 0.234 4.584 4.350 -0.000 0.000 0.293 199 E C -2.801 173.878 176.600 0.131 0.000 1.011 199 E CA -1.399 55.044 56.400 0.072 0.000 0.834 199 E CB 1.953 31.698 29.700 0.075 0.000 1.226 199 E HN -0.137 nan 8.360 nan 0.000 0.419 200 P HA 0.340 nan 4.420 nan 0.000 0.293 200 P C -0.226 177.095 177.300 0.035 0.000 1.285 200 P CA 0.941 64.080 63.100 0.065 0.000 0.775 200 P CB 0.193 31.901 31.700 0.013 0.000 1.351 201 G N -2.313 106.443 108.800 -0.073 0.000 2.690 201 G HA2 0.009 3.969 3.960 -0.000 0.000 0.686 201 G HA3 0.009 3.969 3.960 -0.000 0.000 0.686 201 G C -0.280 174.340 174.900 -0.466 0.000 1.277 201 G CA -0.308 44.627 45.100 -0.274 0.000 0.799 201 G HN 0.687 nan 8.290 nan 0.000 0.613 202 T N -0.401 113.855 114.554 -0.497 0.000 2.824 202 T HA 0.824 5.174 4.350 -0.000 0.000 0.277 202 T C -0.037 174.194 174.700 -0.781 0.000 0.975 202 T CA 0.413 62.267 62.100 -0.410 0.000 0.966 202 T CB 0.730 69.469 68.868 -0.215 0.000 1.054 202 T HN 0.910 nan 8.240 nan 0.000 0.533 203 Y N -0.890 119.332 120.300 -0.130 0.000 2.896 203 Y HA 0.553 5.103 4.550 0.000 0.000 0.317 203 Y C -0.524 175.213 175.900 -0.271 0.000 1.444 203 Y CA -1.092 56.904 58.100 -0.174 0.000 1.084 203 Y CB 1.445 39.811 38.460 -0.157 0.000 1.382 203 Y HN 0.539 nan 8.280 nan 0.000 0.471 204 D N -0.606 119.682 120.400 -0.188 0.000 2.756 204 D HA 0.529 5.169 4.640 -0.000 0.000 0.226 204 D C -1.060 174.813 176.300 -0.710 0.000 1.186 204 D CA -0.526 53.215 54.000 -0.432 0.000 0.845 204 D CB 2.568 43.206 40.800 -0.271 0.000 1.610 204 D HN 0.751 nan 8.370 nan 0.000 0.465 205 G N 0.716 108.818 108.800 -1.163 0.000 2.590 205 G HA2 0.633 4.593 3.960 -0.000 0.000 0.310 205 G HA3 0.633 4.593 3.960 -0.000 0.000 0.310 205 G C -0.001 174.608 174.900 -0.484 0.000 1.347 205 G CA -0.693 43.728 45.100 -1.132 0.000 0.963 205 G HN 0.484 nan 8.290 nan 0.000 0.494 206 I N -0.337 120.106 120.570 -0.213 0.000 3.062 206 I HA 0.700 4.870 4.170 -0.000 0.000 0.318 206 I C 0.508 176.707 176.117 0.137 0.000 1.026 206 I CA -0.840 60.455 61.300 -0.008 0.000 1.096 206 I CB 1.580 39.630 38.000 0.083 0.000 1.348 206 I HN 0.334 nan 8.210 nan 0.000 0.543 207 S N 0.779 116.616 115.700 0.229 0.000 2.393 207 S HA 0.678 5.148 4.470 -0.000 0.000 0.255 207 S C 0.159 174.960 174.600 0.336 0.000 1.210 207 S CA -0.194 58.236 58.200 0.384 0.000 1.013 207 S CB 0.510 63.937 63.200 0.379 0.000 1.055 207 S HN 0.868 nan 8.310 nan 0.000 0.483 208 A N 0.409 123.437 122.820 0.347 0.000 2.313 208 A HA 0.595 4.915 4.320 -0.000 0.000 0.323 208 A C 1.155 178.751 177.584 0.021 0.000 1.133 208 A CA -0.064 52.085 52.037 0.187 0.000 0.847 208 A CB 0.469 19.641 19.000 0.287 0.000 1.308 208 A HN 0.814 nan 8.150 nan 0.000 0.475 209 S N -0.713 114.823 115.700 -0.275 0.000 2.461 209 S HA -0.172 4.298 4.470 -0.000 0.000 0.246 209 S C 0.352 174.778 174.600 -0.290 0.000 1.007 209 S CA 1.246 59.255 58.200 -0.317 0.000 0.976 209 S CB -1.008 61.943 63.200 -0.415 0.000 0.763 209 S HN 0.525 nan 8.310 nan 0.000 0.508 210 Y N 2.059 122.449 120.300 0.150 0.000 2.425 210 Y HA 0.558 5.108 4.550 -0.000 0.000 0.331 210 Y C 0.840 176.621 175.900 -0.198 0.000 1.157 210 Y CA -0.738 57.369 58.100 0.011 0.000 1.372 210 Y CB 0.365 38.930 38.460 0.176 0.000 1.253 210 Y HN 0.076 nan 8.280 nan 0.000 0.536 211 S N 1.213 116.705 115.700 -0.346 0.000 2.500 211 S HA 0.896 5.366 4.470 -0.000 0.000 0.301 211 S C -0.216 173.963 174.600 -0.701 0.000 1.092 211 S CA 0.070 58.024 58.200 -0.411 0.000 1.030 211 S CB 1.024 64.151 63.200 -0.121 0.000 1.031 211 S HN 1.132 nan 8.310 nan 0.000 0.483 212 G N 3.203 111.720 108.800 -0.472 0.000 2.356 212 G HA2 0.416 4.376 3.960 -0.000 0.000 0.294 212 G HA3 0.416 4.376 3.960 -0.000 0.000 0.294 212 G C -3.443 171.662 174.900 0.342 0.000 1.423 212 G CA -0.822 44.220 45.100 -0.097 0.000 0.806 212 G HN 0.456 nan 8.290 nan 0.000 0.527 213 P HA 0.225 nan 4.420 nan 0.000 0.235 213 P C 1.027 178.081 177.300 -0.411 0.000 1.080 213 P CA 2.461 65.541 63.100 -0.032 0.000 1.096 213 P CB -0.018 31.640 31.700 -0.069 0.000 1.085 214 G N 1.771 110.419 108.800 -0.253 0.000 2.179 214 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 214 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 214 G C 0.721 175.621 174.900 -0.000 0.000 0.990 214 G CA -0.463 44.357 45.100 -0.467 0.000 0.646 214 G HN 0.360 nan 8.290 nan 0.000 0.517 215 F N 2.261 122.270 119.950 0.098 0.000 2.546 215 F HA 0.158 4.685 4.527 0.000 0.000 0.298 215 F C 2.462 178.340 175.800 0.130 0.000 1.120 215 F CA 1.677 59.807 58.000 0.215 0.000 1.456 215 F CB 0.319 39.460 39.000 0.234 0.000 1.088 215 F HN 0.405 nan 8.300 nan 0.000 0.572 216 S N -1.603 114.234 115.700 0.229 0.000 2.575 216 S HA 0.359 4.829 4.470 -0.000 0.000 0.237 216 S C 1.468 176.132 174.600 0.108 0.000 0.975 216 S CA 0.232 58.529 58.200 0.162 0.000 0.960 216 S CB 0.070 63.364 63.200 0.157 0.000 0.822 216 S HN 0.219 nan 8.310 nan 0.000 0.472 217 G N 0.999 109.743 108.800 -0.094 0.000 2.958 217 G HA2 0.280 4.240 3.960 -0.000 0.000 0.225 217 G HA3 0.280 4.240 3.960 -0.000 0.000 0.225 217 G C 0.430 175.054 174.900 -0.461 0.000 1.036 217 G CA -0.420 44.365 45.100 -0.526 0.000 0.880 217 G HN 0.496 nan 8.290 nan 0.000 0.557 218 M N 2.432 121.937 119.600 -0.158 0.000 3.445 218 M HA 0.256 4.736 4.480 -0.000 0.000 0.224 218 M C -0.364 175.931 176.300 -0.009 0.000 1.551 218 M CA 0.739 56.057 55.300 0.031 0.000 1.671 218 M CB -0.170 32.596 32.600 0.276 0.000 1.159 218 M HN -0.131 nan 8.290 nan 0.000 0.547 219 K N 2.498 122.884 120.400 -0.023 0.000 2.270 219 K HA 0.687 5.007 4.320 -0.000 0.000 0.255 219 K C -0.907 175.723 176.600 0.050 0.000 0.936 219 K CA -0.542 55.723 56.287 -0.037 0.000 0.809 219 K CB 2.121 34.607 32.500 -0.025 0.000 1.131 219 K HN 0.317 nan 8.250 nan 0.000 0.427 220 F N -0.410 119.405 119.950 -0.225 0.000 2.640 220 F HA 0.687 5.214 4.527 -0.000 0.000 0.324 220 F C -0.519 175.243 175.800 -0.064 0.000 1.077 220 F CA -1.314 56.628 58.000 -0.096 0.000 0.965 220 F CB 0.730 39.699 39.000 -0.053 0.000 1.351 220 F HN 0.116 nan 8.300 nan 0.000 0.487 221 K N 0.237 120.628 120.400 -0.015 0.000 2.416 221 K HA 0.847 5.167 4.320 -0.000 0.000 0.244 221 K C -0.729 175.821 176.600 -0.084 0.000 1.044 221 K CA -0.439 55.767 56.287 -0.135 0.000 0.972 221 K CB 1.465 33.944 32.500 -0.034 0.000 1.286 221 K HN 0.840 nan 8.250 nan 0.000 0.500 222 A N 1.036 123.840 122.820 -0.026 0.000 3.045 222 A HA 0.280 4.600 4.320 -0.000 0.000 0.244 222 A C -0.680 176.867 177.584 -0.061 0.000 0.917 222 A CA -0.504 51.560 52.037 0.045 0.000 1.075 222 A CB -0.271 18.945 19.000 0.360 0.000 1.202 222 A HN 0.468 nan 8.150 nan 0.000 0.486 223 I N 1.343 121.757 120.570 -0.260 0.000 3.417 223 I HA -0.141 4.029 4.170 -0.000 0.000 0.317 223 I C 0.912 176.864 176.117 -0.275 0.000 1.257 223 I CA 0.931 62.075 61.300 -0.261 0.000 1.379 223 I CB -1.269 36.535 38.000 -0.326 0.000 1.419 223 I HN 0.501 nan 8.210 nan 0.000 0.507 224 A N 6.470 129.299 122.820 0.015 0.000 2.690 224 A HA 0.498 4.818 4.320 -0.000 0.000 0.342 224 A C 0.850 178.450 177.584 0.026 0.000 1.410 224 A CA -0.588 51.526 52.037 0.127 0.000 0.958 224 A CB 0.122 19.386 19.000 0.440 0.000 1.153 224 A HN 0.776 nan 8.150 nan 0.000 0.497 225 T N 0.262 114.795 114.554 -0.036 0.000 2.766 225 T HA 0.310 4.660 4.350 -0.000 0.000 0.295 225 T C -1.441 173.259 174.700 -0.000 0.000 1.024 225 T CA -0.859 61.232 62.100 -0.014 0.000 1.018 225 T CB 0.233 69.106 68.868 0.007 0.000 1.002 225 T HN 0.219 nan 8.240 nan 0.000 0.532 226 P HA -0.038 nan 4.420 nan 0.000 0.214 226 P C 0.426 177.729 177.300 0.005 0.000 1.163 226 P CA 1.609 64.713 63.100 0.007 0.000 0.889 226 P CB 0.060 31.766 31.700 0.010 0.000 0.790 227 D N -3.369 117.040 120.400 0.015 0.000 2.610 227 D HA 0.114 4.754 4.640 -0.000 0.000 0.271 227 D C 0.296 176.625 176.300 0.048 0.000 1.174 227 D CA -0.805 53.205 54.000 0.016 0.000 0.949 227 D CB 0.916 41.729 40.800 0.021 0.000 1.430 227 D HN -0.250 nan 8.370 nan 0.000 0.467 228 R N -0.075 120.460 120.500 0.060 0.000 2.280 228 R HA 0.089 4.429 4.340 -0.000 0.000 0.207 228 R C 1.868 178.281 176.300 0.189 0.000 1.043 228 R CA 1.221 57.422 56.100 0.168 0.000 1.006 228 R CB -0.297 30.091 30.300 0.146 0.000 0.885 228 R HN 0.506 nan 8.270 nan 0.000 0.467 229 A N 0.755 123.638 122.820 0.105 0.000 1.883 229 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 229 A C 2.209 179.848 177.584 0.091 0.000 1.186 229 A CA 1.778 53.861 52.037 0.077 0.000 0.624 229 A CB -0.627 18.401 19.000 0.048 0.000 0.822 229 A HN 0.454 nan 8.150 nan 0.000 0.444 230 A N -2.235 120.651 122.820 0.110 0.000 2.167 230 A HA 0.216 4.536 4.320 -0.000 0.000 0.214 230 A C 1.778 179.480 177.584 0.196 0.000 1.151 230 A CA 1.043 53.151 52.037 0.119 0.000 0.735 230 A CB -0.541 18.518 19.000 0.098 0.000 0.802 230 A HN 0.596 nan 8.150 nan 0.000 0.467 231 F N 1.208 121.181 119.950 0.039 0.000 2.270 231 F HA 0.012 4.539 4.527 0.000 0.000 0.295 231 F C 1.293 177.145 175.800 0.088 0.000 1.087 231 F CA 1.313 59.346 58.000 0.055 0.000 1.365 231 F CB -0.294 38.712 39.000 0.009 0.000 1.056 231 F HN 0.258 nan 8.300 nan 0.000 0.506 232 D N -0.094 120.294 120.400 -0.020 0.000 2.218 232 D HA -0.190 4.450 4.640 -0.000 0.000 0.204 232 D C 1.984 178.207 176.300 -0.128 0.000 0.976 232 D CA 1.277 55.190 54.000 -0.146 0.000 0.853 232 D CB -0.158 40.614 40.800 -0.046 0.000 0.939 232 D HN 0.454 nan 8.370 nan 0.000 0.481 233 Q N -1.413 118.370 119.800 -0.028 0.000 2.331 233 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 233 Q C 1.458 177.460 176.000 0.003 0.000 0.944 233 Q CA 0.274 56.069 55.803 -0.013 0.000 0.892 233 Q CB -0.011 28.747 28.738 0.034 0.000 0.983 233 Q HN 0.408 nan 8.270 nan 0.000 0.482 234 W N 0.622 121.831 121.300 -0.151 0.000 2.363 234 W HA -0.184 4.476 4.660 0.000 0.000 0.296 234 W C 1.611 178.001 176.519 -0.215 0.000 1.212 234 W CA 1.305 58.584 57.345 -0.111 0.000 1.260 234 W CB -0.062 29.372 29.460 -0.043 0.000 1.131 234 W HN -0.132 nan 8.180 nan 0.000 0.530 235 V N 0.899 120.657 119.914 -0.260 0.000 2.379 235 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 235 V C 2.530 178.405 176.094 -0.365 0.000 1.044 235 V CA 1.865 63.926 62.300 -0.399 0.000 1.036 235 V CB -1.835 29.765 31.823 -0.371 0.000 0.664 235 V HN 0.244 nan 8.190 nan 0.000 0.453 236 A N 0.506 123.174 122.820 -0.254 0.000 1.859 236 A HA -0.367 3.954 4.320 -0.000 0.000 0.218 236 A C 2.341 179.783 177.584 -0.237 0.000 1.209 236 A CA 2.745 54.663 52.037 -0.198 0.000 0.639 236 A CB -0.742 18.183 19.000 -0.126 0.000 0.835 236 A HN 0.520 nan 8.150 nan 0.000 0.450 237 K N -0.553 119.696 120.400 -0.252 0.000 2.089 237 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 237 K C 2.131 178.486 176.600 -0.409 0.000 1.048 237 K CA 1.637 57.769 56.287 -0.259 0.000 0.926 237 K CB -0.371 32.008 32.500 -0.202 0.000 0.714 237 K HN 0.428 nan 8.250 nan 0.000 0.448 238 A N 1.599 123.983 122.820 -0.726 0.000 1.873 238 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 238 A C 1.824 179.155 177.584 -0.421 0.000 1.186 238 A CA 1.496 52.981 52.037 -0.920 0.000 0.616 238 A CB -0.370 17.809 19.000 -1.367 0.000 0.823 238 A HN 0.260 nan 8.150 nan 0.000 0.442 239 K N 0.068 120.276 120.400 -0.319 0.000 2.144 239 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 239 K C 2.007 178.527 176.600 -0.133 0.000 1.047 239 K CA 1.902 58.082 56.287 -0.178 0.000 0.927 239 K CB -0.437 31.972 32.500 -0.152 0.000 0.716 239 K HN 0.715 nan 8.250 nan 0.000 0.454 240 Q N 0.916 120.625 119.800 -0.152 0.000 2.123 240 Q HA -0.047 4.293 4.340 -0.000 0.000 0.199 240 Q C 0.648 176.595 176.000 -0.088 0.000 0.966 240 Q CA 0.430 56.171 55.803 -0.103 0.000 0.845 240 Q CB -0.179 28.501 28.738 -0.096 0.000 0.907 240 Q HN 0.334 nan 8.270 nan 0.000 0.439 241 S N 2.623 118.251 115.700 -0.119 0.000 2.953 241 S HA -0.046 4.424 4.470 -0.000 0.000 0.348 241 S C -1.808 172.759 174.600 -0.055 0.000 1.215 241 S CA -0.621 57.528 58.200 -0.086 0.000 1.019 241 S CB 0.268 63.410 63.200 -0.097 0.000 0.726 241 S HN 0.141 nan 8.310 nan 0.000 0.503 242 P HA 0.092 nan 4.420 nan 0.000 0.258 242 P C -0.645 176.646 177.300 -0.015 0.000 1.403 242 P CA -0.047 63.038 63.100 -0.025 0.000 0.826 242 P CB -0.666 31.019 31.700 -0.024 0.000 1.414 243 N N -0.289 118.395 118.700 -0.026 0.000 2.264 243 N HA 0.327 5.067 4.740 -0.000 0.000 0.288 243 N C -1.069 174.591 175.510 0.250 0.000 1.094 243 N CA -0.479 52.587 53.050 0.026 0.000 0.817 243 N CB 1.876 40.235 38.487 -0.213 0.000 1.604 243 N HN -0.171 nan 8.380 nan 0.000 0.473 244 T N -2.192 112.632 114.554 0.450 0.000 2.906 244 T HA 0.557 4.907 4.350 -0.000 0.000 0.295 244 T C -0.564 174.319 174.700 0.304 0.000 1.061 244 T CA -0.778 61.607 62.100 0.476 0.000 1.000 244 T CB 1.340 70.332 68.868 0.207 0.000 1.103 244 T HN 0.386 nan 8.240 nan 0.000 0.486 245 M N 3.059 122.665 119.600 0.010 0.000 2.901 245 M HA 0.479 4.959 4.480 -0.000 0.000 0.294 245 M C 0.600 176.891 176.300 -0.016 0.000 1.255 245 M CA -0.444 54.703 55.300 -0.255 0.000 1.274 245 M CB -0.464 31.863 32.600 -0.455 0.000 1.173 245 M HN 0.726 nan 8.290 nan 0.000 0.525 246 S N 0.860 116.569 115.700 0.016 0.000 2.478 246 S HA 0.116 4.586 4.470 -0.000 0.000 0.222 246 S C 0.055 174.670 174.600 0.024 0.000 1.008 246 S CA 0.341 58.562 58.200 0.036 0.000 0.928 246 S CB -0.220 63.005 63.200 0.041 0.000 0.781 246 S HN 0.791 nan 8.310 nan 0.000 0.518 247 D N -1.371 119.040 120.400 0.018 0.000 2.610 247 D HA 0.377 5.017 4.640 -0.000 0.000 0.271 247 D C 0.515 176.834 176.300 0.031 0.000 1.174 247 D CA -0.773 53.233 54.000 0.010 0.000 0.949 247 D CB 0.196 40.996 40.800 0.000 0.000 1.430 247 D HN -0.307 nan 8.370 nan 0.000 0.467 248 M N 0.096 119.687 119.600 -0.015 0.000 2.319 248 M HA 0.107 4.587 4.480 -0.000 0.000 0.265 248 M C 1.845 178.160 176.300 0.024 0.000 1.068 248 M CA 1.216 56.498 55.300 -0.031 0.000 1.118 248 M CB -1.240 31.283 32.600 -0.129 0.000 1.395 248 M HN 0.730 nan 8.290 nan 0.000 0.435 249 A N -0.155 122.666 122.820 0.002 0.000 1.897 249 A HA 0.094 4.414 4.320 -0.000 0.000 0.215 249 A C 2.347 179.936 177.584 0.008 0.000 1.181 249 A CA 1.744 53.780 52.037 -0.001 0.000 0.620 249 A CB -0.715 18.280 19.000 -0.009 0.000 0.821 249 A HN 0.439 nan 8.150 nan 0.000 0.443 250 A N -1.532 121.293 122.820 0.009 0.000 1.968 250 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 250 A C 1.964 179.507 177.584 -0.068 0.000 1.169 250 A CA 1.262 53.289 52.037 -0.017 0.000 0.638 250 A CB -0.634 18.357 19.000 -0.016 0.000 0.812 250 A HN 0.573 nan 8.150 nan 0.000 0.446 251 F N 1.286 121.120 119.950 -0.194 0.000 2.134 251 F HA -0.153 4.374 4.527 0.000 0.000 0.299 251 F C 2.037 177.698 175.800 -0.232 0.000 1.097 251 F CA 2.021 59.857 58.000 -0.272 0.000 1.264 251 F CB 0.059 38.922 39.000 -0.228 0.000 1.001 251 F HN 0.215 nan 8.300 nan 0.000 0.479 252 E N 0.306 120.573 120.200 0.112 0.000 2.338 252 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 252 E C 2.001 178.554 176.600 -0.078 0.000 1.007 252 E CA 0.601 57.020 56.400 0.031 0.000 0.849 252 E CB -0.395 29.323 29.700 0.031 0.000 0.774 252 E HN 0.491 nan 8.360 nan 0.000 0.506 253 K N 0.514 120.856 120.400 -0.096 0.000 2.062 253 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 253 K C 1.869 178.397 176.600 -0.121 0.000 1.051 253 K CA 0.372 56.611 56.287 -0.080 0.000 0.941 253 K CB 0.065 32.539 32.500 -0.042 0.000 0.719 253 K HN 0.069 nan 8.250 nan 0.000 0.440 254 L N 0.411 121.492 121.223 -0.238 0.000 2.478 254 L HA 0.075 4.415 4.340 -0.000 0.000 0.223 254 L C 1.352 178.040 176.870 -0.302 0.000 1.140 254 L CA 1.313 56.001 54.840 -0.254 0.000 0.842 254 L CB -0.477 41.323 42.059 -0.432 0.000 0.953 254 L HN 0.105 nan 8.230 nan 0.000 0.452 255 A N -0.523 122.093 122.820 -0.340 0.000 2.387 255 A HA 0.528 4.848 4.320 -0.000 0.000 0.234 255 A C 1.118 178.598 177.584 -0.174 0.000 1.253 255 A CA 0.259 52.127 52.037 -0.282 0.000 0.894 255 A CB -0.360 18.470 19.000 -0.283 0.000 0.963 255 A HN 0.378 nan 8.150 nan 0.000 0.508 256 A N 0.853 123.601 122.820 -0.121 0.000 2.386 256 A HA 0.539 4.859 4.320 -0.000 0.000 0.248 256 A C -2.355 175.198 177.584 -0.051 0.000 1.082 256 A CA -1.280 50.715 52.037 -0.070 0.000 0.789 256 A CB -0.513 18.468 19.000 -0.033 0.000 1.025 256 A HN 0.179 nan 8.150 nan 0.000 0.490 257 P HA 0.027 nan 4.420 nan 0.000 0.247 257 P C -0.700 176.721 177.300 0.201 0.000 1.141 257 P CA 1.220 64.356 63.100 0.060 0.000 0.858 257 P CB -0.086 31.680 31.700 0.110 0.000 0.804 258 S N 1.782 117.669 115.700 0.311 0.000 2.545 258 S HA 0.256 4.726 4.470 -0.000 0.000 0.259 258 S C -0.513 174.405 174.600 0.530 0.000 1.092 258 S CA -1.086 57.320 58.200 0.343 0.000 1.054 258 S CB 0.532 63.842 63.200 0.182 0.000 1.146 258 S HN 0.219 nan 8.310 nan 0.000 0.447 259 E N 1.366 121.881 120.200 0.524 0.000 2.392 259 E HA 0.264 4.614 4.350 -0.000 0.000 0.256 259 E C -0.881 175.952 176.600 0.388 0.000 1.145 259 E CA -0.903 55.737 56.400 0.400 0.000 0.929 259 E CB 0.159 29.851 29.700 -0.012 0.000 0.998 259 E HN 0.688 nan 8.360 nan 0.000 0.442 260 Y N 0.121 120.524 120.300 0.172 0.000 2.915 260 Y HA -0.250 4.300 4.550 0.000 0.000 0.172 260 Y C -0.473 175.508 175.900 0.134 0.000 1.611 260 Y CA 0.008 58.190 58.100 0.136 0.000 0.967 260 Y CB -1.612 36.891 38.460 0.072 0.000 1.533 260 Y HN 0.400 nan 8.280 nan 0.000 0.340 261 N N 3.033 121.877 118.700 0.241 0.000 2.472 261 N HA 0.201 4.941 4.740 -0.000 0.000 0.277 261 N C -0.163 175.447 175.510 0.167 0.000 1.081 261 N CA -0.669 52.494 53.050 0.189 0.000 0.973 261 N CB 0.673 39.258 38.487 0.164 0.000 1.105 261 N HN 0.428 nan 8.380 nan 0.000 0.470 262 Q N 0.366 120.243 119.800 0.128 0.000 2.395 262 Q HA 0.088 4.428 4.340 -0.000 0.000 0.271 262 Q C -0.169 175.874 176.000 0.072 0.000 1.026 262 Q CA -0.160 55.700 55.803 0.096 0.000 0.900 262 Q CB 0.810 29.585 28.738 0.063 0.000 1.266 262 Q HN 0.389 nan 8.270 nan 0.000 0.430 263 V N 2.835 122.780 119.914 0.053 0.000 2.459 263 V HA -0.108 4.012 4.120 -0.000 0.000 0.255 263 V C 0.621 176.651 176.094 -0.106 0.000 1.015 263 V CA 0.812 63.110 62.300 -0.004 0.000 1.163 263 V CB -1.043 30.777 31.823 -0.005 0.000 1.109 263 V HN 0.678 nan 8.190 nan 0.000 0.473 264 E N 2.955 123.105 120.200 -0.083 0.000 2.700 264 E HA 0.584 4.934 4.350 -0.000 0.000 0.253 264 E C -1.165 175.310 176.600 -0.209 0.000 1.175 264 E CA -0.638 55.694 56.400 -0.114 0.000 1.010 264 E CB 1.253 30.926 29.700 -0.045 0.000 1.284 264 E HN 0.475 nan 8.360 nan 0.000 0.557 265 Y N -1.356 118.858 120.300 -0.144 0.000 2.840 265 Y HA 0.514 5.064 4.550 -0.000 0.000 0.324 265 Y C -1.369 174.304 175.900 -0.378 0.000 1.378 265 Y CA -0.876 57.160 58.100 -0.107 0.000 1.077 265 Y CB 1.470 39.846 38.460 -0.140 0.000 1.361 265 Y HN 0.461 nan 8.280 nan 0.000 0.459 266 F N -0.516 119.607 119.950 0.287 0.000 2.639 266 F HA 0.254 4.781 4.527 0.000 0.000 0.320 266 F C 0.089 175.927 175.800 0.063 0.000 1.128 266 F CA -0.999 57.102 58.000 0.167 0.000 1.037 266 F CB 2.159 41.303 39.000 0.241 0.000 1.288 266 F HN 0.315 nan 8.300 nan 0.000 0.463 267 S N 0.710 116.521 115.700 0.186 0.000 2.660 267 S HA 0.325 4.795 4.470 -0.000 0.000 0.227 267 S C -0.143 174.518 174.600 0.101 0.000 0.948 267 S CA -0.172 58.069 58.200 0.069 0.000 0.948 267 S CB -0.490 62.714 63.200 0.007 0.000 0.779 267 S HN 0.627 nan 8.310 nan 0.000 0.487 268 N N 0.206 119.013 118.700 0.178 0.000 2.846 268 N HA 0.336 5.076 4.740 -0.000 0.000 0.248 268 N C -1.814 173.792 175.510 0.159 0.000 1.097 268 N CA -0.526 52.606 53.050 0.137 0.000 1.013 268 N CB 1.706 40.257 38.487 0.108 0.000 1.686 268 N HN 0.226 nan 8.380 nan 0.000 0.520 269 V N 0.654 120.648 119.914 0.133 0.000 2.488 269 V HA 0.560 4.680 4.120 -0.000 0.000 0.293 269 V C 0.261 176.422 176.094 0.112 0.000 1.027 269 V CA -1.093 61.295 62.300 0.147 0.000 0.862 269 V CB 1.339 33.274 31.823 0.188 0.000 1.008 269 V HN 0.842 nan 8.190 nan 0.000 0.428 270 K N 5.225 125.682 120.400 0.095 0.000 2.548 270 K HA -0.039 4.281 4.320 -0.000 0.000 0.277 270 K C -1.341 175.301 176.600 0.070 0.000 1.001 270 K CA 0.022 56.349 56.287 0.066 0.000 1.102 270 K CB 0.792 33.319 32.500 0.046 0.000 0.848 270 K HN 0.550 nan 8.250 nan 0.000 0.487 271 P HA -0.183 nan 4.420 nan 0.000 0.219 271 P C -0.655 176.680 177.300 0.059 0.000 1.151 271 P CA 1.600 64.730 63.100 0.049 0.000 0.850 271 P CB 0.186 31.906 31.700 0.033 0.000 0.784 272 D N -2.808 117.625 120.400 0.055 0.000 2.772 272 D HA 0.126 4.766 4.640 -0.000 0.000 0.326 272 D C 0.653 176.990 176.300 0.061 0.000 1.207 272 D CA -0.374 53.666 54.000 0.067 0.000 0.777 272 D CB -0.194 40.633 40.800 0.044 0.000 1.169 272 D HN -0.167 nan 8.370 nan 0.000 0.506 273 L N 0.417 121.698 121.223 0.098 0.000 2.056 273 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 273 L C 1.701 178.621 176.870 0.083 0.000 1.078 273 L CA 1.515 56.398 54.840 0.071 0.000 0.749 273 L CB -0.452 41.728 42.059 0.201 0.000 0.901 273 L HN 0.243 nan 8.230 nan 0.000 0.433 274 F N 0.685 120.641 119.950 0.009 0.000 2.015 274 F HA -0.333 4.194 4.527 -0.000 0.000 0.297 274 F C 2.441 178.217 175.800 -0.041 0.000 1.141 274 F CA 2.023 60.024 58.000 0.001 0.000 1.192 274 F CB -1.056 37.954 39.000 0.018 0.000 0.957 274 F HN 0.155 nan 8.300 nan 0.000 0.491 275 A N -0.513 122.349 122.820 0.070 0.000 1.986 275 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 275 A C 1.911 179.416 177.584 -0.133 0.000 1.171 275 A CA 2.104 54.101 52.037 -0.067 0.000 0.640 275 A CB -1.217 17.794 19.000 0.019 0.000 0.811 275 A HN 0.528 nan 8.150 nan 0.000 0.451 276 D N -0.583 119.739 120.400 -0.130 0.000 2.149 276 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 276 D C 1.967 178.093 176.300 -0.291 0.000 0.990 276 D CA 1.464 55.338 54.000 -0.209 0.000 0.839 276 D CB -0.061 40.588 40.800 -0.253 0.000 0.948 276 D HN 0.293 nan 8.370 nan 0.000 0.460 277 V N 0.386 120.112 119.914 -0.314 0.000 2.239 277 V HA -0.164 3.956 4.120 -0.000 0.000 0.242 277 V C 2.483 178.475 176.094 -0.170 0.000 1.038 277 V CA 0.975 63.108 62.300 -0.278 0.000 1.002 277 V CB -0.635 31.053 31.823 -0.226 0.000 0.641 277 V HN 0.171 nan 8.190 nan 0.000 0.449 278 I N 0.790 121.222 120.570 -0.229 0.000 2.091 278 I HA -0.343 3.827 4.170 -0.000 0.000 0.240 278 I C 2.637 178.699 176.117 -0.092 0.000 1.046 278 I CA 2.054 63.255 61.300 -0.166 0.000 1.306 278 I CB -0.777 37.076 38.000 -0.245 0.000 1.018 278 I HN 0.409 nan 8.210 nan 0.000 0.404 279 N N 1.630 120.256 118.700 -0.123 0.000 2.027 279 N HA -0.273 4.467 4.740 -0.000 0.000 0.200 279 N C 1.748 177.192 175.510 -0.109 0.000 1.042 279 N CA 2.410 55.399 53.050 -0.102 0.000 0.871 279 N CB -0.600 37.821 38.487 -0.109 0.000 1.063 279 N HN 0.537 nan 8.380 nan 0.000 0.438 280 K N 0.024 120.320 120.400 -0.174 0.000 2.113 280 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 280 K C 1.058 177.494 176.600 -0.274 0.000 1.047 280 K CA 1.428 57.557 56.287 -0.264 0.000 0.928 280 K CB -0.521 31.744 32.500 -0.392 0.000 0.716 280 K HN 0.165 nan 8.250 nan 0.000 0.446 281 F N 0.508 120.384 119.950 -0.123 0.000 2.986 281 F HA 0.277 4.804 4.527 -0.000 0.000 0.297 281 F C 0.793 176.537 175.800 -0.093 0.000 1.210 281 F CA -0.658 57.279 58.000 -0.105 0.000 1.346 281 F CB 0.635 39.566 39.000 -0.116 0.000 1.007 281 F HN 0.010 nan 8.300 nan 0.000 0.512 282 M N -0.692 118.948 119.600 0.066 0.000 2.088 282 M HA 0.343 4.823 4.480 -0.000 0.000 0.410 282 M C 0.050 176.350 176.300 -0.001 0.000 0.861 282 M CA 0.412 55.726 55.300 0.024 0.000 1.102 282 M CB 0.179 32.775 32.600 -0.007 0.000 2.196 282 M HN 0.028 nan 8.290 nan 0.000 0.741 283 A N 0.000 122.808 122.820 -0.020 0.000 2.254 283 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 283 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 283 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 283 A HN 0.000 nan 8.150 nan 0.000 0.486