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 1x7h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATQDSEVAL VTGATSGIGL EIARRLGKEG LRVFVCARGE EGLRTTLKEL DATA SEQUENCE REAGVEADGR TCDVRSVPEI EALVAAVVER YGPVDVLVNN AGRPGGGATA DATA SEQUENCE ELADELWLDV VETNLTGVFR VTKQVLKAGG MLERGTGRIV NIASTGGKQG DATA SEQUENCE VVHAAPYSAS KHGVVGFTKA LGLELARTGI TVNAVCPGFV ETPMAASVRE DATA SEQUENCE HYSDIWEVST EEAFDRITAR VPIGRYVQPS EVAEMVAYLI GPGAAAVTAQ DATA SEQUENCE ALNVCGGLGN Y 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 A N 2.282 125.094 122.820 -0.012 0.000 2.483 2 A HA 0.660 4.980 4.320 -0.001 0.000 0.238 2 A C 0.540 178.119 177.584 -0.007 0.000 1.070 2 A CA 0.801 52.826 52.037 -0.020 0.000 0.770 2 A CB 0.009 18.987 19.000 -0.038 0.000 1.008 2 A HN 0.929 nan 8.150 nan 0.000 0.497 3 T N -1.153 113.396 114.554 -0.010 0.000 2.696 3 T HA 0.416 4.766 4.350 -0.001 0.000 0.291 3 T C 0.437 175.141 174.700 0.007 0.000 1.095 3 T CA -0.463 61.640 62.100 0.005 0.000 1.026 3 T CB 0.957 69.827 68.868 0.004 0.000 1.390 3 T HN 0.498 nan 8.240 nan 0.000 0.513 4 Q N -0.220 119.593 119.800 0.022 0.000 2.515 4 Q HA 0.032 4.371 4.340 -0.001 0.000 0.212 4 Q C 0.334 176.343 176.000 0.015 0.000 0.970 4 Q CA 0.675 56.497 55.803 0.032 0.000 0.941 4 Q CB -0.015 28.748 28.738 0.041 0.000 0.998 4 Q HN 0.514 nan 8.270 nan 0.000 0.518 5 D N -0.567 119.834 120.400 0.002 0.000 2.369 5 D HA 0.070 4.710 4.640 -0.001 0.000 0.211 5 D C -0.190 176.100 176.300 -0.017 0.000 1.077 5 D CA 0.206 54.203 54.000 -0.005 0.000 0.842 5 D CB 0.502 41.299 40.800 -0.004 0.000 0.947 5 D HN -0.081 nan 8.370 nan 0.000 0.509 6 S N 1.076 116.759 115.700 -0.027 0.000 2.565 6 S HA 0.107 4.577 4.470 -0.001 0.000 0.276 6 S C 0.456 175.019 174.600 -0.062 0.000 1.326 6 S CA -0.442 57.730 58.200 -0.047 0.000 1.045 6 S CB 1.258 64.421 63.200 -0.063 0.000 0.918 6 S HN 0.083 nan 8.310 nan 0.000 0.505 7 E N 1.066 121.231 120.200 -0.058 0.000 2.415 7 E HA 0.157 4.507 4.350 -0.001 0.000 0.262 7 E C -0.155 176.389 176.600 -0.092 0.000 1.038 7 E CA -0.166 56.199 56.400 -0.058 0.000 0.921 7 E CB 0.609 30.282 29.700 -0.045 0.000 0.950 7 E HN 0.380 nan 8.360 nan 0.000 0.438 8 V N 0.283 120.151 119.914 -0.076 0.000 2.513 8 V HA 0.741 4.861 4.120 -0.001 0.000 0.299 8 V C -0.804 175.269 176.094 -0.034 0.000 1.035 8 V CA -0.457 61.785 62.300 -0.095 0.000 0.889 8 V CB 1.354 33.148 31.823 -0.049 0.000 0.988 8 V HN 0.682 nan 8.190 nan 0.000 0.440 9 A N 6.201 129.011 122.820 -0.018 0.000 2.343 9 A HA 0.825 5.145 4.320 -0.001 0.000 0.316 9 A C -1.098 176.542 177.584 0.092 0.000 1.104 9 A CA -0.666 51.385 52.037 0.024 0.000 0.768 9 A CB 1.492 20.496 19.000 0.006 0.000 1.213 9 A HN 1.467 nan 8.150 nan 0.000 0.456 10 L N 3.622 124.898 121.223 0.088 0.000 2.280 10 L HA 0.685 5.024 4.340 -0.001 0.000 0.287 10 L C -1.096 175.832 176.870 0.096 0.000 1.023 10 L CA -0.197 54.723 54.840 0.134 0.000 0.819 10 L CB 1.481 43.594 42.059 0.090 0.000 1.212 10 L HN 0.381 nan 8.230 nan 0.000 0.420 11 V N 3.853 123.831 119.914 0.107 0.000 2.407 11 V HA 0.490 4.610 4.120 -0.001 0.000 0.291 11 V C 0.322 176.455 176.094 0.064 0.000 1.018 11 V CA -0.424 61.915 62.300 0.066 0.000 0.842 11 V CB 1.573 33.424 31.823 0.047 0.000 0.996 11 V HN 0.868 nan 8.190 nan 0.000 0.426 12 T N 0.699 115.282 114.554 0.049 0.000 2.909 12 T HA 0.546 4.896 4.350 -0.001 0.000 0.289 12 T C 1.013 175.729 174.700 0.027 0.000 1.005 12 T CA 0.303 62.427 62.100 0.040 0.000 1.084 12 T CB 1.379 70.264 68.868 0.028 0.000 0.975 12 T HN 1.929 nan 8.240 nan 0.000 0.509 13 G N 1.056 109.869 108.800 0.021 0.000 2.338 13 G HA2 0.010 3.969 3.960 -0.001 0.000 0.296 13 G HA3 0.010 3.969 3.960 -0.001 0.000 0.296 13 G C 0.502 175.409 174.900 0.011 0.000 1.040 13 G CA -0.057 45.051 45.100 0.014 0.000 1.004 13 G HN 1.589 nan 8.290 nan 0.000 0.509 14 A N -0.110 122.714 122.820 0.007 0.000 2.577 14 A HA 0.620 4.939 4.320 -0.001 0.000 0.280 14 A C 1.770 179.350 177.584 -0.008 0.000 1.331 14 A CA 1.289 53.328 52.037 0.003 0.000 0.935 14 A CB -0.009 18.994 19.000 0.005 0.000 1.082 14 A HN 1.370 nan 8.150 nan 0.000 0.525 15 T N -3.802 110.747 114.554 -0.009 0.000 3.134 15 T HA 0.445 4.795 4.350 -0.001 0.000 0.260 15 T C 0.278 174.971 174.700 -0.011 0.000 1.027 15 T CA 0.357 62.449 62.100 -0.014 0.000 0.913 15 T CB -0.134 68.724 68.868 -0.017 0.000 1.046 15 T HN 0.306 nan 8.240 nan 0.000 0.553 16 S N -1.290 114.406 115.700 -0.006 0.000 2.567 16 S HA 0.587 5.056 4.470 -0.001 0.000 0.270 16 S C 0.799 175.399 174.600 -0.001 0.000 1.152 16 S CA 0.177 58.374 58.200 -0.006 0.000 0.835 16 S CB 0.935 64.130 63.200 -0.007 0.000 1.115 16 S HN 1.005 nan 8.310 nan 0.000 0.459 17 G N 3.334 112.132 108.800 -0.004 0.000 2.684 17 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.342 17 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.342 17 G C 1.054 175.959 174.900 0.009 0.000 1.316 17 G CA 1.008 46.108 45.100 0.001 0.000 0.994 17 G HN 0.991 nan 8.290 nan 0.000 0.541 18 I N 1.420 122.001 120.570 0.018 0.000 2.118 18 I HA -0.180 3.990 4.170 -0.001 0.000 0.241 18 I C 3.189 179.318 176.117 0.019 0.000 1.070 18 I CA 2.049 63.363 61.300 0.023 0.000 1.327 18 I CB -0.900 37.120 38.000 0.034 0.000 1.034 18 I HN 0.611 nan 8.210 nan 0.000 0.405 19 G N 0.871 109.682 108.800 0.018 0.000 2.469 19 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.220 19 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.220 19 G C 1.643 176.549 174.900 0.011 0.000 1.136 19 G CA 0.858 45.967 45.100 0.016 0.000 0.759 19 G HN 0.277 nan 8.290 nan 0.000 0.562 20 L N 0.322 121.549 121.223 0.006 0.000 2.056 20 L HA 0.063 4.403 4.340 -0.001 0.000 0.207 20 L C 2.533 179.405 176.870 0.003 0.000 1.078 20 L CA 1.862 56.702 54.840 0.001 0.000 0.749 20 L CB -0.414 41.644 42.059 -0.003 0.000 0.901 20 L HN 0.074 nan 8.230 nan 0.000 0.433 21 E N -0.107 120.097 120.200 0.007 0.000 2.110 21 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 21 E C 2.326 178.933 176.600 0.011 0.000 0.988 21 E CA 1.482 57.888 56.400 0.009 0.000 0.804 21 E CB -0.223 29.485 29.700 0.013 0.000 0.745 21 E HN 0.591 nan 8.360 nan 0.000 0.458 22 I N 0.704 121.282 120.570 0.013 0.000 2.179 22 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 22 I C 2.444 178.567 176.117 0.010 0.000 1.088 22 I CA 1.074 62.383 61.300 0.014 0.000 1.357 22 I CB -0.377 37.634 38.000 0.018 0.000 1.051 22 I HN 0.008 nan 8.210 nan 0.000 0.409 23 A N 0.941 123.766 122.820 0.009 0.000 1.908 23 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 23 A C 2.393 179.977 177.584 0.001 0.000 1.181 23 A CA 1.624 53.664 52.037 0.006 0.000 0.627 23 A CB -0.596 18.406 19.000 0.002 0.000 0.818 23 A HN 0.323 nan 8.150 nan 0.000 0.445 24 R N -1.306 119.194 120.500 0.001 0.000 2.070 24 R HA -0.137 4.202 4.340 -0.001 0.000 0.233 24 R C 2.507 178.807 176.300 0.000 0.000 1.137 24 R CA 1.644 57.744 56.100 -0.001 0.000 0.945 24 R CB -0.311 29.990 30.300 0.001 0.000 0.845 24 R HN 0.447 nan 8.270 nan 0.000 0.430 25 R N 1.312 121.815 120.500 0.004 0.000 2.073 25 R HA -0.072 4.267 4.340 -0.001 0.000 0.234 25 R C 2.075 178.376 176.300 0.002 0.000 1.134 25 R CA 1.541 57.645 56.100 0.006 0.000 0.952 25 R CB -0.713 29.595 30.300 0.012 0.000 0.850 25 R HN 0.200 nan 8.270 nan 0.000 0.433 26 L N -0.818 120.405 121.223 0.000 0.000 2.093 26 L HA -0.009 4.331 4.340 -0.001 0.000 0.208 26 L C 2.392 179.253 176.870 -0.016 0.000 1.085 26 L CA 1.405 56.241 54.840 -0.007 0.000 0.755 26 L CB -0.884 41.171 42.059 -0.007 0.000 0.904 26 L HN 0.485 nan 8.230 nan 0.000 0.435 27 G N 0.027 108.818 108.800 -0.015 0.000 2.422 27 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.218 27 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.218 27 G C 1.638 176.527 174.900 -0.018 0.000 1.146 27 G CA 0.349 45.436 45.100 -0.022 0.000 0.769 27 G HN 0.294 nan 8.290 nan 0.000 0.547 28 K N 0.101 120.495 120.400 -0.010 0.000 2.486 28 K HA 0.071 4.390 4.320 -0.001 0.000 0.194 28 K C 1.827 178.423 176.600 -0.007 0.000 1.033 28 K CA 0.166 56.448 56.287 -0.007 0.000 1.004 28 K CB 0.216 32.714 32.500 -0.002 0.000 0.798 28 K HN 0.134 nan 8.250 nan 0.000 0.495 29 E N -0.103 120.091 120.200 -0.009 0.000 2.385 29 E HA -0.025 4.325 4.350 -0.001 0.000 0.194 29 E C 0.992 177.582 176.600 -0.016 0.000 1.013 29 E CA 0.469 56.864 56.400 -0.009 0.000 0.866 29 E CB 0.692 30.388 29.700 -0.007 0.000 0.832 29 E HN 0.471 nan 8.360 nan 0.000 0.500 30 G N 0.411 109.197 108.800 -0.023 0.000 2.175 30 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.182 30 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.182 30 G C -0.172 174.698 174.900 -0.050 0.000 1.003 30 G CA -0.000 45.081 45.100 -0.031 0.000 0.666 30 G HN 0.078 nan 8.290 nan 0.000 0.506 31 L N 1.053 122.242 121.223 -0.057 0.000 2.357 31 L HA 0.614 4.953 4.340 -0.001 0.000 0.273 31 L C 1.125 177.914 176.870 -0.136 0.000 1.080 31 L CA -0.632 54.156 54.840 -0.086 0.000 0.803 31 L CB 0.901 42.920 42.059 -0.067 0.000 1.174 31 L HN 0.118 nan 8.230 nan 0.000 0.443 32 R N 1.766 122.121 120.500 -0.240 0.000 2.316 32 R HA 0.405 4.744 4.340 -0.001 0.000 0.314 32 R C -0.685 175.398 176.300 -0.361 0.000 1.069 32 R CA -0.400 55.422 56.100 -0.463 0.000 0.959 32 R CB 0.803 30.554 30.300 -0.914 0.000 0.987 32 R HN 0.511 nan 8.270 nan 0.000 0.446 33 V N 2.214 122.027 119.914 -0.169 0.000 2.417 33 V HA 0.519 4.639 4.120 -0.001 0.000 0.291 33 V C -0.935 175.280 176.094 0.201 0.000 1.024 33 V CA -0.822 61.487 62.300 0.015 0.000 0.861 33 V CB 1.279 33.108 31.823 0.009 0.000 0.985 33 V HN 0.597 nan 8.190 nan 0.000 0.436 34 F N 6.304 126.334 119.950 0.134 0.000 2.427 34 F HA 0.757 5.284 4.527 -0.001 0.000 0.346 34 F C 0.108 175.957 175.800 0.081 0.000 1.120 34 F CA -0.344 57.761 58.000 0.175 0.000 1.033 34 F CB 1.836 40.955 39.000 0.198 0.000 1.126 34 F HN 0.756 nan 8.300 nan 0.000 0.462 35 V N 3.256 123.058 119.914 -0.186 0.000 2.994 35 V HA 0.838 4.957 4.120 -0.001 0.000 0.318 35 V C -0.496 175.553 176.094 -0.075 0.000 1.085 35 V CA -1.029 61.229 62.300 -0.071 0.000 0.998 35 V CB 1.107 32.877 31.823 -0.090 0.000 1.063 35 V HN 1.074 nan 8.190 nan 0.000 0.447 36 C N 1.476 120.782 119.300 0.009 0.000 3.288 36 C HA 1.075 5.534 4.460 -0.001 0.000 0.318 36 C C -0.247 174.751 174.990 0.013 0.000 1.356 36 C CA 0.293 59.327 59.018 0.028 0.000 1.359 36 C CB 0.827 28.627 27.740 0.101 0.000 1.688 36 C HN 2.730 nan 8.230 nan 0.000 0.467 37 A N 2.217 125.043 122.820 0.010 0.000 2.452 37 A HA 0.710 5.029 4.320 -0.001 0.000 0.294 37 A C 0.202 177.790 177.584 0.005 0.000 1.010 37 A CA 0.012 52.052 52.037 0.005 0.000 0.613 37 A CB 0.280 19.278 19.000 -0.004 0.000 1.363 37 A HN 1.417 nan 8.150 nan 0.000 0.463 38 R N 0.306 120.808 120.500 0.003 0.000 2.189 38 R HA 0.197 4.537 4.340 -0.001 0.000 0.203 38 R C 0.888 177.188 176.300 -0.001 0.000 1.012 38 R CA 0.864 56.966 56.100 0.004 0.000 1.015 38 R CB -0.135 30.168 30.300 0.004 0.000 0.938 38 R HN 1.100 nan 8.270 nan 0.000 0.472 39 G N 2.010 110.808 108.800 -0.004 0.000 2.372 39 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.286 39 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.286 39 G C 0.287 175.181 174.900 -0.010 0.000 1.153 39 G CA -0.433 44.663 45.100 -0.006 0.000 0.985 39 G HN 0.387 nan 8.290 nan 0.000 0.429 40 E N 1.854 122.048 120.200 -0.010 0.000 2.085 40 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 40 E C 1.903 178.492 176.600 -0.017 0.000 0.994 40 E CA 1.396 57.788 56.400 -0.014 0.000 0.801 40 E CB 0.143 29.837 29.700 -0.010 0.000 0.743 40 E HN 0.593 nan 8.360 nan 0.000 0.453 41 E N -0.316 119.876 120.200 -0.014 0.000 2.058 41 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 41 E C 1.867 178.456 176.600 -0.017 0.000 0.997 41 E CA 1.495 57.887 56.400 -0.014 0.000 0.801 41 E CB -0.690 29.003 29.700 -0.011 0.000 0.746 41 E HN 0.397 nan 8.360 nan 0.000 0.450 42 G N 0.437 109.227 108.800 -0.017 0.000 2.422 42 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 42 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 42 G C 1.516 176.401 174.900 -0.025 0.000 1.146 42 G CA 0.930 46.019 45.100 -0.018 0.000 0.769 42 G HN 0.308 nan 8.290 nan 0.000 0.547 43 L N 0.732 121.937 121.223 -0.030 0.000 2.017 43 L HA 0.031 4.371 4.340 -0.001 0.000 0.208 43 L C 2.899 179.739 176.870 -0.049 0.000 1.073 43 L CA 1.700 56.513 54.840 -0.046 0.000 0.745 43 L CB -0.499 41.529 42.059 -0.051 0.000 0.894 43 L HN 0.153 nan 8.230 nan 0.000 0.432 44 R N -1.320 119.156 120.500 -0.039 0.000 2.096 44 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 44 R C 2.053 178.334 176.300 -0.031 0.000 1.127 44 R CA 1.746 57.825 56.100 -0.036 0.000 0.968 44 R CB -1.011 29.273 30.300 -0.027 0.000 0.861 44 R HN 0.400 nan 8.270 nan 0.000 0.440 45 T N 0.537 115.075 114.554 -0.026 0.000 2.746 45 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 45 T C 2.079 176.765 174.700 -0.024 0.000 1.039 45 T CA 2.000 64.087 62.100 -0.022 0.000 1.142 45 T CB -0.321 68.535 68.868 -0.018 0.000 0.866 45 T HN 0.538 nan 8.240 nan 0.000 0.444 46 T N 1.045 115.581 114.554 -0.028 0.000 2.857 46 T HA 0.113 4.462 4.350 -0.001 0.000 0.266 46 T C 2.057 176.737 174.700 -0.033 0.000 1.048 46 T CA 0.539 62.622 62.100 -0.029 0.000 1.139 46 T CB -0.638 68.211 68.868 -0.032 0.000 0.874 46 T HN 0.257 nan 8.240 nan 0.000 0.455 47 L N 0.786 121.982 121.223 -0.044 0.000 2.083 47 L HA -0.037 4.302 4.340 -0.001 0.000 0.209 47 L C 3.029 179.882 176.870 -0.028 0.000 1.083 47 L CA 1.643 56.455 54.840 -0.046 0.000 0.752 47 L CB -0.530 41.491 42.059 -0.062 0.000 0.899 47 L HN 0.329 nan 8.230 nan 0.000 0.433 48 K N 0.864 121.249 120.400 -0.025 0.000 2.026 48 K HA -0.255 4.064 4.320 -0.001 0.000 0.208 48 K C 2.034 178.626 176.600 -0.013 0.000 1.048 48 K CA 1.985 58.262 56.287 -0.017 0.000 0.929 48 K CB -0.028 32.462 32.500 -0.016 0.000 0.713 48 K HN 0.444 nan 8.250 nan 0.000 0.439 49 E N 0.205 120.397 120.200 -0.015 0.000 2.208 49 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 49 E C 1.932 178.527 176.600 -0.010 0.000 0.988 49 E CA 0.552 56.945 56.400 -0.011 0.000 0.828 49 E CB -0.036 29.657 29.700 -0.012 0.000 0.763 49 E HN 0.151 nan 8.360 nan 0.000 0.478 50 L N 1.562 122.777 121.223 -0.012 0.000 2.056 50 L HA -0.041 4.298 4.340 -0.001 0.000 0.207 50 L C 2.650 179.518 176.870 -0.004 0.000 1.078 50 L CA 1.650 56.484 54.840 -0.009 0.000 0.749 50 L CB -0.888 41.163 42.059 -0.013 0.000 0.901 50 L HN 0.173 nan 8.230 nan 0.000 0.433 51 R N -0.251 120.247 120.500 -0.003 0.000 2.096 51 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 51 R C 1.991 178.291 176.300 0.000 0.000 1.127 51 R CA 1.469 57.570 56.100 0.002 0.000 0.968 51 R CB -0.016 30.284 30.300 0.001 0.000 0.861 51 R HN 0.474 nan 8.270 nan 0.000 0.440 52 E N -0.519 119.680 120.200 -0.003 0.000 2.268 52 E HA -0.123 4.227 4.350 -0.001 0.000 0.195 52 E C 1.401 177.999 176.600 -0.002 0.000 0.995 52 E CA 0.854 57.252 56.400 -0.002 0.000 0.836 52 E CB 0.090 29.788 29.700 -0.004 0.000 0.763 52 E HN 0.383 nan 8.360 nan 0.000 0.491 53 A N 0.423 123.241 122.820 -0.002 0.000 2.251 53 A HA 0.301 4.621 4.320 -0.001 0.000 0.209 53 A C 1.622 179.205 177.584 -0.001 0.000 1.187 53 A CA 0.656 52.692 52.037 -0.002 0.000 0.823 53 A CB -0.119 18.879 19.000 -0.003 0.000 0.846 53 A HN 0.293 nan 8.150 nan 0.000 0.486 54 G N -1.389 107.411 108.800 -0.000 0.000 2.132 54 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.228 54 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.228 54 G C 0.020 174.920 174.900 -0.001 0.000 1.000 54 G CA 0.114 45.214 45.100 0.000 0.000 0.693 54 G HN 0.777 nan 8.290 nan 0.000 0.515 55 V N 0.223 120.137 119.914 -0.000 0.000 2.472 55 V HA 0.568 4.687 4.120 -0.001 0.000 0.290 55 V C 0.491 176.590 176.094 0.008 0.000 1.037 55 V CA -0.677 61.622 62.300 -0.002 0.000 0.908 55 V CB 1.823 33.643 31.823 -0.005 0.000 0.985 55 V HN 0.389 nan 8.190 nan 0.000 0.454 56 E N 3.460 123.662 120.200 0.003 0.000 2.052 56 E HA 0.589 4.939 4.350 -0.001 0.000 0.283 56 E C -0.224 176.412 176.600 0.060 0.000 1.071 56 E CA 0.166 56.586 56.400 0.033 0.000 0.851 56 E CB 0.654 30.355 29.700 0.002 0.000 1.066 56 E HN 0.902 nan 8.360 nan 0.000 0.396 57 A N 4.059 126.952 122.820 0.122 0.000 2.564 57 A HA 0.793 5.113 4.320 -0.001 0.000 0.288 57 A C -1.141 176.530 177.584 0.145 0.000 1.164 57 A CA -0.700 51.429 52.037 0.153 0.000 0.712 57 A CB 1.815 20.837 19.000 0.037 0.000 1.303 57 A HN 0.604 nan 8.150 nan 0.000 0.418 58 D N -2.239 118.176 120.400 0.025 0.000 2.692 58 D HA 0.649 5.288 4.640 -0.001 0.000 0.290 58 D C -0.499 175.360 176.300 -0.735 0.000 1.281 58 D CA 0.824 54.693 54.000 -0.219 0.000 0.804 58 D CB 2.028 42.742 40.800 -0.143 0.000 1.331 58 D HN 1.319 nan 8.370 nan 0.000 0.432 59 G N -0.058 108.207 108.800 -0.891 0.000 2.506 59 G HA2 0.615 4.574 3.960 -0.001 0.000 0.292 59 G HA3 0.615 4.574 3.960 -0.001 0.000 0.292 59 G C -1.718 172.882 174.900 -0.500 0.000 1.425 59 G CA -0.650 43.779 45.100 -1.119 0.000 0.788 59 G HN 0.466 nan 8.290 nan 0.000 0.490 60 R N -0.593 119.787 120.500 -0.199 0.000 2.643 60 R HA 0.626 4.965 4.340 -0.001 0.000 0.269 60 R C -0.095 176.228 176.300 0.037 0.000 1.037 60 R CA -0.299 55.825 56.100 0.039 0.000 0.894 60 R CB 1.750 32.195 30.300 0.241 0.000 1.238 60 R HN 0.901 nan 8.270 nan 0.000 0.459 61 T N -0.713 113.856 114.554 0.025 0.000 2.918 61 T HA 0.442 4.792 4.350 -0.001 0.000 0.302 61 T C -0.005 174.718 174.700 0.038 0.000 1.045 61 T CA -0.445 61.667 62.100 0.020 0.000 1.114 61 T CB 0.927 69.801 68.868 0.009 0.000 0.965 61 T HN 0.615 nan 8.240 nan 0.000 0.540 62 C N 2.670 121.989 119.300 0.031 0.000 3.146 62 C HA 0.453 4.913 4.460 -0.001 0.000 0.405 62 C C -1.827 173.174 174.990 0.019 0.000 1.012 62 C CA -0.786 58.250 59.018 0.031 0.000 1.217 62 C CB 1.102 28.871 27.740 0.048 0.000 1.599 62 C HN 1.081 nan 8.230 nan 0.000 0.567 63 D N 2.988 123.396 120.400 0.013 0.000 2.373 63 D HA 0.294 4.933 4.640 -0.001 0.000 0.227 63 D C 1.294 177.597 176.300 0.004 0.000 1.091 63 D CA -0.113 53.891 54.000 0.008 0.000 0.840 63 D CB 1.893 42.697 40.800 0.007 0.000 1.060 63 D HN 0.774 nan 8.370 nan 0.000 0.502 64 V N 2.837 122.752 119.914 0.001 0.000 3.186 64 V HA -0.096 4.023 4.120 -0.001 0.000 0.270 64 V C 1.625 177.713 176.094 -0.010 0.000 1.149 64 V CA 1.088 63.383 62.300 -0.008 0.000 1.160 64 V CB -0.696 31.119 31.823 -0.013 0.000 0.758 64 V HN 0.403 nan 8.190 nan 0.000 0.516 65 R N 0.679 121.177 120.500 -0.003 0.000 2.297 65 R HA 0.239 4.578 4.340 -0.001 0.000 0.197 65 R C 1.024 177.327 176.300 0.005 0.000 0.943 65 R CA 0.644 56.745 56.100 0.001 0.000 1.038 65 R CB 0.150 30.452 30.300 0.004 0.000 0.957 65 R HN 0.517 nan 8.270 nan 0.000 0.484 66 S N 0.046 115.747 115.700 0.002 0.000 2.456 66 S HA 0.195 4.665 4.470 -0.001 0.000 0.316 66 S C 1.192 175.789 174.600 -0.004 0.000 1.089 66 S CA -0.728 57.473 58.200 0.003 0.000 1.101 66 S CB 1.595 64.798 63.200 0.004 0.000 0.995 66 S HN -0.084 nan 8.310 nan 0.000 0.468 67 V N 7.400 127.313 119.914 -0.002 0.000 2.295 67 V HA -0.033 4.087 4.120 -0.001 0.000 0.246 67 V C -0.569 175.516 176.094 -0.014 0.000 1.049 67 V CA 1.711 64.004 62.300 -0.012 0.000 1.024 67 V CB -1.247 30.576 31.823 -0.001 0.000 0.648 67 V HN 0.748 nan 8.190 nan 0.000 0.447 68 P HA -0.162 nan 4.420 nan 0.000 0.218 68 P C 1.442 178.738 177.300 -0.007 0.000 1.149 68 P CA 1.414 64.510 63.100 -0.007 0.000 0.817 68 P CB 0.083 31.783 31.700 -0.001 0.000 0.785 69 E N -0.211 119.987 120.200 -0.003 0.000 2.072 69 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 69 E C 2.249 178.848 176.600 -0.001 0.000 0.985 69 E CA 0.727 57.129 56.400 0.003 0.000 0.801 69 E CB -0.429 29.276 29.700 0.007 0.000 0.750 69 E HN 0.247 nan 8.360 nan 0.000 0.452 70 I N 1.177 121.740 120.570 -0.011 0.000 2.286 70 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 70 I C 2.616 178.713 176.117 -0.032 0.000 1.115 70 I CA 1.194 62.481 61.300 -0.023 0.000 1.392 70 I CB -0.214 37.760 38.000 -0.043 0.000 1.065 70 I HN 0.168 nan 8.210 nan 0.000 0.418 71 E N 1.329 121.509 120.200 -0.032 0.000 2.106 71 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 71 E C 2.240 178.819 176.600 -0.035 0.000 0.984 71 E CA 1.216 57.593 56.400 -0.037 0.000 0.806 71 E CB 0.010 29.692 29.700 -0.030 0.000 0.750 71 E HN 0.469 nan 8.360 nan 0.000 0.458 72 A N 0.966 123.772 122.820 -0.022 0.000 1.929 72 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 72 A C 2.099 179.668 177.584 -0.025 0.000 1.176 72 A CA 1.045 53.071 52.037 -0.019 0.000 0.628 72 A CB -0.564 18.435 19.000 -0.002 0.000 0.816 72 A HN 0.392 nan 8.150 nan 0.000 0.444 73 L N 0.087 121.303 121.223 -0.011 0.000 1.994 73 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 73 L C 2.343 179.146 176.870 -0.113 0.000 1.071 73 L CA 2.170 57.008 54.840 -0.003 0.000 0.745 73 L CB -0.702 41.380 42.059 0.039 0.000 0.892 73 L HN 0.135 nan 8.230 nan 0.000 0.431 74 V N 0.337 120.192 119.914 -0.097 0.000 2.392 74 V HA -0.305 3.815 4.120 -0.001 0.000 0.249 74 V C 2.823 178.822 176.094 -0.157 0.000 1.059 74 V CA 1.685 63.908 62.300 -0.129 0.000 1.051 74 V CB -1.439 30.332 31.823 -0.086 0.000 0.658 74 V HN 0.648 nan 8.190 nan 0.000 0.455 75 A N -0.177 122.571 122.820 -0.120 0.000 1.930 75 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 75 A C 2.419 179.910 177.584 -0.156 0.000 1.175 75 A CA 1.920 53.891 52.037 -0.110 0.000 0.627 75 A CB -0.667 18.291 19.000 -0.070 0.000 0.815 75 A HN 0.559 nan 8.150 nan 0.000 0.443 76 A N -0.706 122.000 122.820 -0.190 0.000 1.877 76 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 76 A C 2.331 179.607 177.584 -0.513 0.000 1.186 76 A CA 1.753 53.647 52.037 -0.238 0.000 0.620 76 A CB -1.113 17.826 19.000 -0.102 0.000 0.822 76 A HN 0.784 nan 8.150 nan 0.000 0.443 77 V N -0.461 118.952 119.914 -0.835 0.000 2.343 77 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 77 V C 2.393 178.274 176.094 -0.355 0.000 1.051 77 V CA 2.318 64.050 62.300 -0.947 0.000 1.036 77 V CB -0.132 31.192 31.823 -0.832 0.000 0.654 77 V HN 0.392 nan 8.190 nan 0.000 0.451 78 V N 0.085 119.856 119.914 -0.239 0.000 2.343 78 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 78 V C 2.417 178.452 176.094 -0.098 0.000 1.051 78 V CA 2.902 65.130 62.300 -0.119 0.000 1.036 78 V CB -0.422 31.346 31.823 -0.092 0.000 0.654 78 V HN 0.821 nan 8.190 nan 0.000 0.451 79 E N -0.212 119.911 120.200 -0.128 0.000 2.047 79 E HA -0.279 4.071 4.350 -0.001 0.000 0.191 79 E C 2.379 178.914 176.600 -0.110 0.000 0.987 79 E CA 1.338 57.681 56.400 -0.097 0.000 0.799 79 E CB -0.176 29.471 29.700 -0.089 0.000 0.752 79 E HN 0.517 nan 8.360 nan 0.000 0.449 80 R N -0.863 119.526 120.500 -0.184 0.000 2.075 80 R HA -0.126 4.214 4.340 -0.001 0.000 0.232 80 R C 1.200 177.307 176.300 -0.321 0.000 1.126 80 R CA 1.781 57.711 56.100 -0.284 0.000 0.963 80 R CB -0.262 29.820 30.300 -0.364 0.000 0.858 80 R HN 0.278 nan 8.270 nan 0.000 0.435 81 Y N -2.520 117.772 120.300 -0.013 0.000 2.769 81 Y HA 0.537 5.086 4.550 -0.001 0.000 0.266 81 Y C 1.047 176.935 175.900 -0.020 0.000 1.091 81 Y CA 0.400 58.502 58.100 0.002 0.000 1.272 81 Y CB 0.415 38.890 38.460 0.026 0.000 1.469 81 Y HN 0.235 nan 8.280 nan 0.000 0.475 82 G N -0.315 108.556 108.800 0.119 0.000 2.340 82 G HA2 0.112 4.071 3.960 -0.001 0.000 0.282 82 G HA3 0.112 4.071 3.960 -0.001 0.000 0.282 82 G C -2.984 171.926 174.900 0.018 0.000 1.312 82 G CA -1.102 44.026 45.100 0.046 0.000 0.942 82 G HN -0.159 nan 8.290 nan 0.000 0.495 83 P HA 0.349 nan 4.420 nan 0.000 0.268 83 P C 0.143 177.438 177.300 -0.007 0.000 1.208 83 P CA 0.013 63.106 63.100 -0.011 0.000 0.777 83 P CB 0.803 32.496 31.700 -0.011 0.000 0.875 84 V N 3.110 123.014 119.914 -0.016 0.000 2.461 84 V HA 0.061 4.181 4.120 -0.001 0.000 0.275 84 V C 1.282 177.369 176.094 -0.012 0.000 1.047 84 V CA 0.431 62.724 62.300 -0.011 0.000 0.955 84 V CB 0.632 32.446 31.823 -0.015 0.000 0.988 84 V HN 0.559 nan 8.190 nan 0.000 0.471 85 D N 2.684 123.077 120.400 -0.013 0.000 2.324 85 D HA 0.111 4.751 4.640 -0.001 0.000 0.212 85 D C 0.114 176.404 176.300 -0.017 0.000 0.984 85 D CA 0.965 54.955 54.000 -0.017 0.000 0.885 85 D CB 1.271 42.057 40.800 -0.023 0.000 0.996 85 D HN 0.366 nan 8.370 nan 0.000 0.505 86 V N 2.565 122.473 119.914 -0.011 0.000 2.577 86 V HA 0.287 4.406 4.120 -0.001 0.000 0.303 86 V C -0.712 175.386 176.094 0.006 0.000 1.042 86 V CA -0.755 61.541 62.300 -0.008 0.000 0.872 86 V CB 3.119 34.934 31.823 -0.013 0.000 0.998 86 V HN 0.050 nan 8.190 nan 0.000 0.423 87 L N 6.562 127.791 121.223 0.009 0.000 2.333 87 L HA 0.721 5.061 4.340 -0.001 0.000 0.280 87 L C -1.133 175.751 176.870 0.023 0.000 1.004 87 L CA -0.359 54.493 54.840 0.020 0.000 0.820 87 L CB 1.969 44.039 42.059 0.018 0.000 1.247 87 L HN 0.470 nan 8.230 nan 0.000 0.416 88 V N 5.076 125.007 119.914 0.028 0.000 2.326 88 V HA 0.331 4.451 4.120 -0.001 0.000 0.281 88 V C 0.042 176.154 176.094 0.029 0.000 1.015 88 V CA -0.668 61.649 62.300 0.027 0.000 0.823 88 V CB 1.489 33.327 31.823 0.025 0.000 1.009 88 V HN 0.754 nan 8.190 nan 0.000 0.436 89 N N 3.721 122.438 118.700 0.029 0.000 2.482 89 N HA 0.168 4.907 4.740 -0.001 0.000 0.242 89 N C 0.836 176.359 175.510 0.020 0.000 1.100 89 N CA -0.209 52.855 53.050 0.023 0.000 0.946 89 N CB 0.430 38.931 38.487 0.023 0.000 1.227 89 N HN 0.698 nan 8.380 nan 0.000 0.508 90 N N 1.944 120.656 118.700 0.021 0.000 2.460 90 N HA 0.117 4.856 4.740 -0.001 0.000 0.193 90 N C -0.052 175.471 175.510 0.022 0.000 1.080 90 N CA -0.183 52.881 53.050 0.023 0.000 0.869 90 N CB 0.390 38.892 38.487 0.025 0.000 1.201 90 N HN 0.459 nan 8.380 nan 0.000 0.457 91 A N 0.189 123.020 122.820 0.017 0.000 2.573 91 A HA 0.472 4.792 4.320 -0.001 0.000 0.250 91 A C 0.598 178.192 177.584 0.017 0.000 1.049 91 A CA 0.835 52.881 52.037 0.015 0.000 0.767 91 A CB -0.825 18.181 19.000 0.010 0.000 0.965 91 A HN 0.440 nan 8.150 nan 0.000 0.514 92 G N 1.576 110.394 108.800 0.030 0.000 2.684 92 G HA2 0.650 4.610 3.960 -0.001 0.000 0.290 92 G HA3 0.650 4.610 3.960 -0.001 0.000 0.290 92 G C -1.162 173.775 174.900 0.062 0.000 1.425 92 G CA -0.661 44.468 45.100 0.048 0.000 0.822 92 G HN 0.766 nan 8.290 nan 0.000 0.482 93 R N 0.418 120.974 120.500 0.094 0.000 2.604 93 R HA 0.504 4.843 4.340 -0.001 0.000 0.270 93 R C -2.844 173.538 176.300 0.136 0.000 1.052 93 R CA -1.477 54.669 56.100 0.077 0.000 0.902 93 R CB 2.858 33.179 30.300 0.035 0.000 1.233 93 R HN 0.518 nan 8.270 nan 0.000 0.455 94 P HA 0.476 nan 4.420 nan 0.000 0.277 94 P C -0.697 176.605 177.300 0.002 0.000 1.271 94 P CA -0.275 62.780 63.100 -0.074 0.000 0.795 94 P CB 1.142 32.718 31.700 -0.206 0.000 1.101 95 G N -1.655 107.144 108.800 -0.001 0.000 2.289 95 G HA2 0.520 4.480 3.960 -0.001 0.000 0.315 95 G HA3 0.520 4.480 3.960 -0.001 0.000 0.315 95 G C -0.937 174.019 174.900 0.092 0.000 1.587 95 G CA 0.073 45.202 45.100 0.048 0.000 0.949 95 G HN 0.770 nan 8.290 nan 0.000 0.626 96 G N -0.625 108.228 108.800 0.088 0.000 2.664 96 G HA2 1.116 5.075 3.960 -0.001 0.000 0.303 96 G HA3 1.116 5.075 3.960 -0.001 0.000 0.303 96 G C 0.120 175.090 174.900 0.117 0.000 1.243 96 G CA 0.574 45.758 45.100 0.140 0.000 0.826 96 G HN 2.488 nan 8.290 nan 0.000 0.498 97 G N -1.954 106.925 108.800 0.133 0.000 2.371 97 G HA2 0.487 4.447 3.960 -0.001 0.000 0.663 97 G HA3 0.487 4.447 3.960 -0.001 0.000 0.663 97 G C 0.076 175.011 174.900 0.059 0.000 1.311 97 G CA 0.339 45.459 45.100 0.032 0.000 0.985 97 G HN 2.197 nan 8.290 nan 0.000 0.566 98 A N -0.026 122.773 122.820 -0.035 0.000 2.545 98 A HA 0.524 4.844 4.320 -0.001 0.000 0.253 98 A C 1.725 179.380 177.584 0.117 0.000 1.074 98 A CA 1.589 53.665 52.037 0.065 0.000 0.760 98 A CB -0.110 18.897 19.000 0.012 0.000 1.005 98 A HN 1.612 nan 8.150 nan 0.000 0.506 99 T N 2.895 117.548 114.554 0.165 0.000 2.759 99 T HA -0.143 4.206 4.350 -0.001 0.000 0.269 99 T C 2.110 176.855 174.700 0.075 0.000 1.042 99 T CA 1.994 64.175 62.100 0.135 0.000 1.140 99 T CB -0.170 68.777 68.868 0.132 0.000 0.864 99 T HN 0.912 nan 8.240 nan 0.000 0.455 100 A N 1.095 123.950 122.820 0.060 0.000 2.066 100 A HA -0.012 4.308 4.320 -0.001 0.000 0.218 100 A C 1.969 179.568 177.584 0.026 0.000 1.157 100 A CA 1.000 53.054 52.037 0.029 0.000 0.670 100 A CB -0.239 18.777 19.000 0.027 0.000 0.804 100 A HN 0.558 nan 8.150 nan 0.000 0.453 101 E N -0.647 119.575 120.200 0.037 0.000 2.476 101 E HA 0.152 4.501 4.350 -0.001 0.000 0.199 101 E C -0.236 176.389 176.600 0.042 0.000 1.021 101 E CA -0.518 55.899 56.400 0.030 0.000 0.907 101 E CB 0.232 29.944 29.700 0.020 0.000 0.974 101 E HN 0.287 nan 8.360 nan 0.000 0.489 102 L N 2.252 123.514 121.223 0.064 0.000 2.559 102 L HA 0.078 4.417 4.340 -0.001 0.000 0.274 102 L C 0.223 177.144 176.870 0.085 0.000 1.205 102 L CA 0.368 55.266 54.840 0.096 0.000 0.907 102 L CB -0.153 41.997 42.059 0.151 0.000 1.153 102 L HN -0.007 nan 8.230 nan 0.000 0.490 103 A N 4.130 127.004 122.820 0.089 0.000 2.462 103 A HA 0.028 4.348 4.320 -0.001 0.000 0.243 103 A C 1.144 178.795 177.584 0.112 0.000 1.076 103 A CA 0.089 52.173 52.037 0.078 0.000 0.773 103 A CB 0.051 19.091 19.000 0.068 0.000 1.010 103 A HN 0.868 nan 8.150 nan 0.000 0.493 104 D N 0.841 121.292 120.400 0.085 0.000 2.123 104 D HA -0.163 4.476 4.640 -0.001 0.000 0.196 104 D C 1.613 178.008 176.300 0.158 0.000 0.992 104 D CA 2.146 56.207 54.000 0.103 0.000 0.833 104 D CB 0.111 40.942 40.800 0.053 0.000 0.954 104 D HN 0.784 nan 8.370 nan 0.000 0.455 105 E N -0.842 119.426 120.200 0.113 0.000 2.150 105 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 105 E C 1.898 178.565 176.600 0.112 0.000 0.985 105 E CA 0.307 56.769 56.400 0.103 0.000 0.814 105 E CB -0.022 29.719 29.700 0.067 0.000 0.752 105 E HN 0.260 nan 8.360 nan 0.000 0.466 106 L N 0.738 122.035 121.223 0.123 0.000 2.056 106 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 106 L C 1.938 178.891 176.870 0.138 0.000 1.078 106 L CA 1.620 56.526 54.840 0.111 0.000 0.749 106 L CB -0.594 41.531 42.059 0.110 0.000 0.901 106 L HN 0.353 nan 8.230 nan 0.000 0.433 107 W N 0.206 121.529 121.300 0.037 0.000 2.355 107 W HA -0.222 4.438 4.660 -0.000 0.000 0.309 107 W C 2.108 178.648 176.519 0.034 0.000 1.206 107 W CA 1.897 59.266 57.345 0.040 0.000 1.284 107 W CB -0.422 29.059 29.460 0.035 0.000 1.145 107 W HN 0.208 nan 8.180 nan 0.000 0.502 108 L N 0.504 121.872 121.223 0.242 0.000 2.017 108 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 108 L C 2.338 179.210 176.870 0.003 0.000 1.073 108 L CA 2.138 57.059 54.840 0.135 0.000 0.745 108 L CB -1.186 40.966 42.059 0.156 0.000 0.894 108 L HN -0.088 nan 8.230 nan 0.000 0.432 109 D N -0.361 120.048 120.400 0.015 0.000 2.117 109 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 109 D C 2.125 178.397 176.300 -0.047 0.000 0.987 109 D CA 0.912 54.908 54.000 -0.006 0.000 0.829 109 D CB 0.179 40.987 40.800 0.014 0.000 0.961 109 D HN -0.005 nan 8.370 nan 0.000 0.460 110 V N -0.332 119.531 119.914 -0.084 0.000 2.407 110 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 110 V C 2.411 178.398 176.094 -0.179 0.000 1.055 110 V CA 1.097 63.330 62.300 -0.111 0.000 1.049 110 V CB -0.122 31.625 31.823 -0.128 0.000 0.662 110 V HN 0.171 nan 8.190 nan 0.000 0.455 111 V N -0.461 119.289 119.914 -0.272 0.000 2.488 111 V HA -0.182 3.938 4.120 -0.001 0.000 0.246 111 V C 2.379 178.397 176.094 -0.127 0.000 1.046 111 V CA 1.891 64.035 62.300 -0.260 0.000 1.053 111 V CB -0.359 31.260 31.823 -0.339 0.000 0.679 111 V HN 0.602 nan 8.190 nan 0.000 0.458 112 E N -0.027 120.125 120.200 -0.080 0.000 2.106 112 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 112 E C 2.175 178.754 176.600 -0.036 0.000 0.984 112 E CA 1.774 58.153 56.400 -0.036 0.000 0.806 112 E CB 0.040 29.735 29.700 -0.009 0.000 0.750 112 E HN 0.628 nan 8.360 nan 0.000 0.458 113 T N 0.924 115.453 114.554 -0.042 0.000 2.735 113 T HA -0.064 4.286 4.350 -0.001 0.000 0.256 113 T C 1.536 176.211 174.700 -0.041 0.000 1.042 113 T CA 1.194 63.276 62.100 -0.031 0.000 1.147 113 T CB -0.230 68.628 68.868 -0.018 0.000 0.865 113 T HN 0.133 nan 8.240 nan 0.000 0.421 114 N N 0.868 119.533 118.700 -0.058 0.000 2.250 114 N HA 0.127 4.867 4.740 -0.001 0.000 0.181 114 N C 1.690 177.146 175.510 -0.090 0.000 1.017 114 N CA 0.542 53.550 53.050 -0.069 0.000 0.866 114 N CB -0.234 38.198 38.487 -0.091 0.000 0.985 114 N HN 0.263 nan 8.380 nan 0.000 0.429 115 L N 0.089 121.251 121.223 -0.103 0.000 2.296 115 L HA 0.035 4.375 4.340 -0.001 0.000 0.193 115 L C 1.627 178.429 176.870 -0.114 0.000 1.123 115 L CA 0.833 55.606 54.840 -0.110 0.000 0.805 115 L CB -0.590 41.406 42.059 -0.106 0.000 1.004 115 L HN 0.048 nan 8.230 nan 0.000 0.478 116 T N -0.191 114.321 114.554 -0.071 0.000 2.759 116 T HA -0.138 4.212 4.350 -0.001 0.000 0.269 116 T C 1.627 176.327 174.700 0.000 0.000 1.042 116 T CA 1.196 63.292 62.100 -0.007 0.000 1.140 116 T CB -0.683 68.196 68.868 0.019 0.000 0.864 116 T HN 0.589 nan 8.240 nan 0.000 0.455 117 G N 1.191 109.968 108.800 -0.038 0.000 2.440 117 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.218 117 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.218 117 G C 1.680 176.528 174.900 -0.087 0.000 1.154 117 G CA 0.945 46.016 45.100 -0.048 0.000 0.767 117 G HN 0.457 nan 8.290 nan 0.000 0.552 118 V N 0.531 120.374 119.914 -0.119 0.000 2.343 118 V HA -0.123 3.996 4.120 -0.001 0.000 0.247 118 V C 2.318 178.240 176.094 -0.286 0.000 1.051 118 V CA 1.825 64.027 62.300 -0.163 0.000 1.036 118 V CB -0.643 31.080 31.823 -0.167 0.000 0.654 118 V HN 0.428 nan 8.190 nan 0.000 0.451 119 F N 1.545 121.160 119.950 -0.559 0.000 2.084 119 F HA -0.144 4.382 4.527 -0.001 0.000 0.296 119 F C 2.536 178.218 175.800 -0.197 0.000 1.111 119 F CA 1.724 59.365 58.000 -0.599 0.000 1.224 119 F CB -0.462 38.223 39.000 -0.525 0.000 0.991 119 F HN -0.077 nan 8.300 nan 0.000 0.471 120 R N 0.006 120.202 120.500 -0.506 0.000 2.083 120 R HA -0.167 4.172 4.340 -0.001 0.000 0.237 120 R C 2.397 178.485 176.300 -0.353 0.000 1.137 120 R CA 1.779 57.571 56.100 -0.513 0.000 0.951 120 R CB -1.076 29.117 30.300 -0.179 0.000 0.851 120 R HN 0.412 nan 8.270 nan 0.000 0.434 121 V N 1.092 120.878 119.914 -0.212 0.000 2.379 121 V HA -0.211 3.909 4.120 -0.001 0.000 0.245 121 V C 2.290 178.314 176.094 -0.118 0.000 1.044 121 V CA 2.513 64.735 62.300 -0.130 0.000 1.036 121 V CB -0.405 31.377 31.823 -0.068 0.000 0.664 121 V HN 0.640 nan 8.190 nan 0.000 0.453 122 T N -1.715 112.774 114.554 -0.107 0.000 2.746 122 T HA -0.281 4.069 4.350 -0.001 0.000 0.267 122 T C 1.980 176.647 174.700 -0.055 0.000 1.039 122 T CA 1.961 64.054 62.100 -0.013 0.000 1.142 122 T CB -0.567 68.400 68.868 0.164 0.000 0.866 122 T HN 0.593 nan 8.240 nan 0.000 0.444 123 K N 0.586 120.868 120.400 -0.196 0.000 2.026 123 K HA -0.217 4.103 4.320 -0.001 0.000 0.208 123 K C 2.659 179.177 176.600 -0.138 0.000 1.048 123 K CA 1.657 57.822 56.287 -0.202 0.000 0.929 123 K CB -0.261 31.944 32.500 -0.492 0.000 0.713 123 K HN 0.279 nan 8.250 nan 0.000 0.439 124 Q N 0.538 120.242 119.800 -0.161 0.000 2.124 124 Q HA -0.094 4.245 4.340 -0.001 0.000 0.202 124 Q C 1.879 177.837 176.000 -0.071 0.000 0.977 124 Q CA 1.480 57.220 55.803 -0.106 0.000 0.850 124 Q CB -0.073 28.603 28.738 -0.105 0.000 0.901 124 Q HN 0.212 nan 8.270 nan 0.000 0.429 125 V N -0.055 119.822 119.914 -0.062 0.000 2.548 125 V HA -0.190 3.930 4.120 -0.001 0.000 0.249 125 V C 2.077 178.154 176.094 -0.029 0.000 1.055 125 V CA 1.265 63.541 62.300 -0.041 0.000 1.065 125 V CB -0.372 31.436 31.823 -0.026 0.000 0.681 125 V HN 0.342 nan 8.190 nan 0.000 0.462 126 L N -0.807 120.401 121.223 -0.025 0.000 2.109 126 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 126 L C 2.399 179.259 176.870 -0.017 0.000 1.086 126 L CA 1.561 56.393 54.840 -0.013 0.000 0.760 126 L CB -0.337 41.722 42.059 0.002 0.000 0.910 126 L HN 0.257 nan 8.230 nan 0.000 0.437 127 K N -0.319 120.066 120.400 -0.025 0.000 2.103 127 K HA 0.053 4.373 4.320 -0.001 0.000 0.215 127 K C 2.101 178.685 176.600 -0.027 0.000 1.027 127 K CA 0.882 57.155 56.287 -0.023 0.000 0.953 127 K CB -0.232 32.253 32.500 -0.026 0.000 0.904 127 K HN 0.106 nan 8.250 nan 0.000 0.454 128 A N 0.763 123.562 122.820 -0.036 0.000 1.933 128 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 128 A C 2.177 179.736 177.584 -0.043 0.000 1.175 128 A CA 1.988 54.002 52.037 -0.039 0.000 0.628 128 A CB -1.223 17.749 19.000 -0.046 0.000 0.814 128 A HN 0.601 nan 8.150 nan 0.000 0.444 129 G N -1.637 107.136 108.800 -0.045 0.000 2.535 129 G HA2 0.234 4.194 3.960 -0.001 0.000 0.218 129 G HA3 0.234 4.194 3.960 -0.001 0.000 0.218 129 G C 1.350 176.231 174.900 -0.032 0.000 1.122 129 G CA 0.803 45.877 45.100 -0.044 0.000 0.769 129 G HN 1.704 nan 8.290 nan 0.000 0.549 130 G N -0.421 108.363 108.800 -0.026 0.000 2.162 130 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.260 130 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.260 130 G C 1.098 175.988 174.900 -0.016 0.000 0.976 130 G CA 0.990 46.078 45.100 -0.020 0.000 0.655 130 G HN 0.501 nan 8.290 nan 0.000 0.533 131 M N -0.879 118.711 119.600 -0.017 0.000 2.132 131 M HA 0.159 4.639 4.480 -0.001 0.000 0.263 131 M C 2.317 178.610 176.300 -0.012 0.000 1.065 131 M CA 2.053 57.345 55.300 -0.014 0.000 1.122 131 M CB -0.137 32.455 32.600 -0.013 0.000 1.365 131 M HN 0.296 nan 8.290 nan 0.000 0.411 132 L N 0.967 122.183 121.223 -0.010 0.000 2.056 132 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 132 L C 2.350 179.215 176.870 -0.008 0.000 1.078 132 L CA 2.050 56.885 54.840 -0.008 0.000 0.749 132 L CB -0.728 41.329 42.059 -0.004 0.000 0.901 132 L HN 0.494 nan 8.230 nan 0.000 0.433 133 E N -1.415 118.779 120.200 -0.009 0.000 2.274 133 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 133 E C 2.043 178.638 176.600 -0.009 0.000 0.996 133 E CA 0.729 57.124 56.400 -0.008 0.000 0.840 133 E CB -0.309 29.386 29.700 -0.008 0.000 0.772 133 E HN 0.450 nan 8.360 nan 0.000 0.491 134 R N 0.205 120.699 120.500 -0.010 0.000 2.240 134 R HA 0.065 4.404 4.340 -0.001 0.000 0.203 134 R C 1.275 177.568 176.300 -0.011 0.000 1.011 134 R CA 0.581 56.675 56.100 -0.010 0.000 1.007 134 R CB 0.085 30.378 30.300 -0.011 0.000 0.911 134 R HN 0.384 nan 8.270 nan 0.000 0.468 135 G N 1.151 109.945 108.800 -0.011 0.000 2.168 135 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.257 135 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.257 135 G C 0.089 174.980 174.900 -0.015 0.000 0.997 135 G CA 0.952 46.045 45.100 -0.012 0.000 0.708 135 G HN 0.420 nan 8.290 nan 0.000 0.520 136 T N -1.462 113.083 114.554 -0.016 0.000 2.896 136 T HA 0.904 5.253 4.350 -0.001 0.000 0.297 136 T C -0.003 174.684 174.700 -0.020 0.000 1.108 136 T CA 0.919 63.008 62.100 -0.019 0.000 1.004 136 T CB 1.778 70.635 68.868 -0.019 0.000 1.159 136 T HN 2.071 nan 8.240 nan 0.000 0.499 137 G N 1.723 110.508 108.800 -0.024 0.000 2.350 137 G HA2 0.459 4.419 3.960 -0.001 0.000 0.305 137 G HA3 0.459 4.419 3.960 -0.001 0.000 0.305 137 G C -1.994 172.888 174.900 -0.029 0.000 1.479 137 G CA -0.976 44.110 45.100 -0.024 0.000 0.949 137 G HN 0.747 nan 8.290 nan 0.000 0.651 138 R N -0.421 120.063 120.500 -0.027 0.000 2.510 138 R HA 0.629 4.968 4.340 -0.001 0.000 0.294 138 R C -1.209 175.080 176.300 -0.018 0.000 1.056 138 R CA -0.666 55.414 56.100 -0.033 0.000 0.918 138 R CB 1.514 31.787 30.300 -0.045 0.000 1.187 138 R HN 0.973 nan 8.270 nan 0.000 0.437 139 I N 3.978 124.541 120.570 -0.013 0.000 2.389 139 I HA 0.519 4.688 4.170 -0.001 0.000 0.288 139 I C -1.549 174.573 176.117 0.009 0.000 0.999 139 I CA -0.586 60.719 61.300 0.008 0.000 1.129 139 I CB 1.869 39.885 38.000 0.027 0.000 1.288 139 I HN 0.318 nan 8.210 nan 0.000 0.444 140 V N 7.775 127.698 119.914 0.015 0.000 2.444 140 V HA 0.544 4.663 4.120 -0.001 0.000 0.294 140 V C -0.468 175.644 176.094 0.030 0.000 1.022 140 V CA -0.698 61.610 62.300 0.014 0.000 0.850 140 V CB 1.425 33.250 31.823 0.003 0.000 0.992 140 V HN 0.727 nan 8.190 nan 0.000 0.426 141 N N 4.652 123.374 118.700 0.037 0.000 2.421 141 N HA 0.467 5.207 4.740 -0.001 0.000 0.285 141 N C -0.691 174.832 175.510 0.021 0.000 1.027 141 N CA -0.595 52.481 53.050 0.043 0.000 0.918 141 N CB 2.272 40.806 38.487 0.079 0.000 1.152 141 N HN 0.411 nan 8.380 nan 0.000 0.485 142 I N 2.132 122.712 120.570 0.017 0.000 2.308 142 I HA 0.171 4.341 4.170 -0.001 0.000 0.293 142 I C 1.178 177.292 176.117 -0.004 0.000 1.078 142 I CA -0.180 61.126 61.300 0.011 0.000 1.292 142 I CB -0.306 37.708 38.000 0.022 0.000 1.423 142 I HN 0.495 nan 8.210 nan 0.000 0.493 143 A N 5.336 128.142 122.820 -0.023 0.000 3.750 143 A HA 0.765 5.085 4.320 -0.001 0.000 0.188 143 A C 0.486 178.036 177.584 -0.057 0.000 1.870 143 A CA 0.212 52.211 52.037 -0.063 0.000 1.748 143 A CB 0.565 19.513 19.000 -0.087 0.000 1.266 143 A HN 0.638 nan 8.150 nan 0.000 0.382 144 S N -3.973 111.678 115.700 -0.082 0.000 2.710 144 S HA 0.292 4.761 4.470 -0.001 0.000 0.274 144 S C 0.485 175.031 174.600 -0.091 0.000 1.029 144 S CA 0.672 58.850 58.200 -0.037 0.000 0.864 144 S CB -0.040 63.176 63.200 0.027 0.000 1.103 144 S HN 1.411 nan 8.310 nan 0.000 0.460 145 T N 0.225 114.734 114.554 -0.075 0.000 2.962 145 T HA 0.116 4.466 4.350 -0.001 0.000 0.270 145 T C 1.884 176.539 174.700 -0.075 0.000 1.088 145 T CA 1.482 63.508 62.100 -0.123 0.000 1.127 145 T CB -0.927 67.850 68.868 -0.153 0.000 0.883 145 T HN 1.145 nan 8.240 nan 0.000 0.493 146 G N 0.663 109.472 108.800 0.015 0.000 2.776 146 G HA2 0.268 4.227 3.960 -0.001 0.000 0.209 146 G HA3 0.268 4.227 3.960 -0.001 0.000 0.209 146 G C 1.312 176.224 174.900 0.021 0.000 1.145 146 G CA 0.230 45.393 45.100 0.104 0.000 0.791 146 G HN 0.634 nan 8.290 nan 0.000 0.530 147 G N -0.258 108.421 108.800 -0.202 0.000 3.042 147 G HA2 0.167 4.127 3.960 -0.001 0.000 0.212 147 G HA3 0.167 4.127 3.960 -0.001 0.000 0.212 147 G C 1.381 175.636 174.900 -1.076 0.000 1.166 147 G CA 0.088 44.897 45.100 -0.484 0.000 0.767 147 G HN 0.457 nan 8.290 nan 0.000 0.546 148 K N -1.050 118.985 120.400 -0.608 0.000 2.511 148 K HA 0.218 4.537 4.320 -0.001 0.000 0.209 148 K C 0.356 177.049 176.600 0.156 0.000 1.301 148 K CA 0.121 56.180 56.287 -0.380 0.000 0.967 148 K CB 0.906 33.074 32.500 -0.553 0.000 1.109 148 K HN 0.214 nan 8.250 nan 0.000 0.561 149 Q N -0.281 119.648 119.800 0.214 0.000 2.433 149 Q HA 0.417 4.757 4.340 -0.001 0.000 0.279 149 Q C -0.518 175.661 176.000 0.298 0.000 1.105 149 Q CA -0.990 54.980 55.803 0.279 0.000 0.815 149 Q CB 2.096 30.925 28.738 0.152 0.000 1.403 149 Q HN 0.129 nan 8.270 nan 0.000 0.435 150 G N 0.101 109.013 108.800 0.186 0.000 2.432 150 G HA2 0.387 4.346 3.960 -0.001 0.000 0.257 150 G HA3 0.387 4.346 3.960 -0.001 0.000 0.257 150 G C -1.030 173.946 174.900 0.128 0.000 1.238 150 G CA -0.228 44.946 45.100 0.124 0.000 0.838 150 G HN 0.310 nan 8.290 nan 0.000 0.547 151 V N 4.700 124.702 119.914 0.147 0.000 2.376 151 V HA 0.436 4.555 4.120 -0.001 0.000 0.287 151 V C 0.308 176.480 176.094 0.129 0.000 1.015 151 V CA -0.933 61.460 62.300 0.155 0.000 0.834 151 V CB 1.164 33.127 31.823 0.233 0.000 1.001 151 V HN 0.780 nan 8.190 nan 0.000 0.428 152 V N 8.106 128.058 119.914 0.064 0.000 2.644 152 V HA 0.174 4.293 4.120 -0.001 0.000 0.305 152 V C 1.049 177.182 176.094 0.064 0.000 1.053 152 V CA 1.571 63.850 62.300 -0.035 0.000 1.186 152 V CB -0.827 30.907 31.823 -0.149 0.000 0.895 152 V HN 1.218 nan 8.190 nan 0.000 0.490 153 H N 2.505 121.663 119.070 0.147 0.000 2.899 153 H HA -0.191 4.365 4.556 -0.001 0.000 0.282 153 H C 0.555 175.987 175.328 0.175 0.000 1.198 153 H CA 0.518 56.664 56.048 0.164 0.000 1.140 153 H CB -1.229 28.650 29.762 0.194 0.000 1.317 153 H HN 1.086 nan 8.280 nan 0.000 0.375 154 A N -0.304 122.680 122.820 0.274 0.000 3.106 154 A HA 0.720 5.039 4.320 -0.001 0.000 0.227 154 A C 1.308 179.050 177.584 0.263 0.000 0.920 154 A CA 0.426 52.619 52.037 0.259 0.000 1.088 154 A CB 0.013 19.165 19.000 0.253 0.000 1.233 154 A HN 0.449 nan 8.150 nan 0.000 0.503 155 A N 2.036 125.007 122.820 0.251 0.000 1.865 155 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 155 A C 0.407 178.131 177.584 0.234 0.000 1.191 155 A CA 2.198 54.391 52.037 0.260 0.000 0.623 155 A CB -1.215 17.973 19.000 0.313 0.000 0.826 155 A HN 0.467 nan 8.150 nan 0.000 0.444 156 P HA -0.205 nan 4.420 nan 0.000 0.216 156 P C 1.529 178.730 177.300 -0.165 0.000 1.153 156 P CA 1.543 64.490 63.100 -0.256 0.000 0.848 156 P CB -0.279 31.314 31.700 -0.179 0.000 0.787 157 Y N 1.158 121.415 120.300 -0.071 0.000 2.114 157 Y HA -0.168 4.382 4.550 -0.001 0.000 0.284 157 Y C 2.905 178.811 175.900 0.009 0.000 1.143 157 Y CA 2.131 60.212 58.100 -0.030 0.000 1.135 157 Y CB -1.004 37.476 38.460 0.033 0.000 0.980 157 Y HN -0.102 nan 8.280 nan 0.000 0.499 158 S N -0.265 115.494 115.700 0.098 0.000 2.368 158 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 158 S C 2.248 176.876 174.600 0.046 0.000 1.030 158 S CA 1.199 59.450 58.200 0.085 0.000 0.999 158 S CB -0.849 62.441 63.200 0.152 0.000 0.844 158 S HN 0.645 nan 8.310 nan 0.000 0.459 159 A N 0.758 123.564 122.820 -0.023 0.000 1.877 159 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 159 A C 2.390 179.936 177.584 -0.063 0.000 1.186 159 A CA 2.179 54.197 52.037 -0.032 0.000 0.620 159 A CB -1.156 17.846 19.000 0.003 0.000 0.822 159 A HN 0.555 nan 8.150 nan 0.000 0.443 160 S N 0.013 115.600 115.700 -0.188 0.000 2.353 160 S HA -0.140 4.329 4.470 -0.001 0.000 0.222 160 S C 1.999 176.512 174.600 -0.146 0.000 1.035 160 S CA 1.469 59.552 58.200 -0.194 0.000 1.025 160 S CB -0.225 62.824 63.200 -0.252 0.000 0.902 160 S HN 0.478 nan 8.310 nan 0.000 0.440 161 K N 0.924 121.190 120.400 -0.222 0.000 2.148 161 K HA -0.009 4.311 4.320 -0.001 0.000 0.204 161 K C 1.841 178.379 176.600 -0.102 0.000 1.050 161 K CA 1.033 57.189 56.287 -0.219 0.000 0.942 161 K CB -0.579 31.680 32.500 -0.403 0.000 0.724 161 K HN 0.578 nan 8.250 nan 0.000 0.446 162 H N -0.400 118.607 119.070 -0.106 0.000 2.389 162 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 162 H C 2.039 177.361 175.328 -0.010 0.000 1.081 162 H CA 1.392 57.418 56.048 -0.036 0.000 1.345 162 H CB 0.152 29.911 29.762 -0.004 0.000 1.393 162 H HN 0.313 nan 8.280 nan 0.000 0.520 163 G N 0.326 109.184 108.800 0.096 0.000 2.422 163 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.218 163 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.218 163 G C 1.883 176.832 174.900 0.082 0.000 1.146 163 G CA 0.876 46.019 45.100 0.071 0.000 0.769 163 G HN 0.227 nan 8.290 nan 0.000 0.547 164 V N 0.432 120.367 119.914 0.035 0.000 2.427 164 V HA -0.149 3.971 4.120 -0.001 0.000 0.248 164 V C 3.004 179.160 176.094 0.104 0.000 1.051 164 V CA 1.345 63.688 62.300 0.071 0.000 1.048 164 V CB -0.151 31.672 31.823 -0.000 0.000 0.666 164 V HN 0.254 nan 8.190 nan 0.000 0.456 165 V N 0.864 120.792 119.914 0.024 0.000 2.358 165 V HA -0.163 3.956 4.120 -0.001 0.000 0.246 165 V C 2.630 178.749 176.094 0.042 0.000 1.047 165 V CA 2.170 64.469 62.300 -0.002 0.000 1.035 165 V CB -1.351 30.419 31.823 -0.088 0.000 0.658 165 V HN 0.601 nan 8.190 nan 0.000 0.452 166 G N -0.899 107.945 108.800 0.074 0.000 2.421 166 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.216 166 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.216 166 G C 1.605 176.567 174.900 0.102 0.000 1.171 166 G CA 1.019 46.170 45.100 0.085 0.000 0.775 166 G HN 0.503 nan 8.290 nan 0.000 0.543 167 F N 1.937 121.893 119.950 0.011 0.000 2.171 167 F HA -0.089 4.437 4.527 -0.001 0.000 0.300 167 F C 2.844 178.657 175.800 0.022 0.000 1.090 167 F CA 2.045 60.058 58.000 0.022 0.000 1.293 167 F CB -0.268 38.755 39.000 0.039 0.000 1.013 167 F HN 0.108 nan 8.300 nan 0.000 0.486 168 T N 0.783 115.360 114.554 0.037 0.000 2.684 168 T HA -0.212 4.138 4.350 -0.001 0.000 0.267 168 T C 1.885 176.510 174.700 -0.126 0.000 1.036 168 T CA 1.904 63.967 62.100 -0.062 0.000 1.148 168 T CB -0.250 68.632 68.868 0.023 0.000 0.863 168 T HN 0.271 nan 8.240 nan 0.000 0.436 169 K N 1.068 121.423 120.400 -0.074 0.000 2.057 169 K HA 0.059 4.378 4.320 -0.001 0.000 0.206 169 K C 2.705 179.246 176.600 -0.099 0.000 1.050 169 K CA 1.149 57.396 56.287 -0.066 0.000 0.935 169 K CB -0.290 32.194 32.500 -0.026 0.000 0.715 169 K HN 0.275 nan 8.250 nan 0.000 0.439 170 A N 1.719 124.464 122.820 -0.125 0.000 1.877 170 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 170 A C 2.114 179.581 177.584 -0.196 0.000 1.186 170 A CA 1.126 53.083 52.037 -0.134 0.000 0.620 170 A CB -0.603 18.329 19.000 -0.112 0.000 0.822 170 A HN 0.213 nan 8.150 nan 0.000 0.443 171 L N -0.769 120.240 121.223 -0.356 0.000 2.056 171 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 171 L C 2.655 179.408 176.870 -0.195 0.000 1.078 171 L CA 1.522 56.152 54.840 -0.351 0.000 0.749 171 L CB -0.903 40.788 42.059 -0.615 0.000 0.901 171 L HN 0.492 nan 8.230 nan 0.000 0.433 172 G N 0.055 108.752 108.800 -0.171 0.000 2.440 172 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 172 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 172 G C 1.576 176.430 174.900 -0.076 0.000 1.154 172 G CA 0.734 45.773 45.100 -0.102 0.000 0.767 172 G HN 0.327 nan 8.290 nan 0.000 0.552 173 L N 0.073 121.252 121.223 -0.074 0.000 2.056 173 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 173 L C 2.760 179.601 176.870 -0.049 0.000 1.078 173 L CA 1.425 56.234 54.840 -0.051 0.000 0.749 173 L CB -0.426 41.606 42.059 -0.043 0.000 0.901 173 L HN 0.379 nan 8.230 nan 0.000 0.433 174 E N 0.900 121.063 120.200 -0.062 0.000 2.110 174 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 174 E C 1.904 178.479 176.600 -0.041 0.000 0.988 174 E CA 1.084 57.455 56.400 -0.049 0.000 0.804 174 E CB 0.065 29.730 29.700 -0.059 0.000 0.745 174 E HN 0.507 nan 8.360 nan 0.000 0.458 175 L N 0.032 121.225 121.223 -0.050 0.000 2.667 175 L HA 0.281 4.621 4.340 -0.001 0.000 0.232 175 L C 2.168 179.017 176.870 -0.035 0.000 1.138 175 L CA 0.141 54.958 54.840 -0.039 0.000 0.921 175 L CB 0.161 42.194 42.059 -0.043 0.000 1.180 175 L HN 0.123 nan 8.230 nan 0.000 0.487 176 A N 0.643 123.442 122.820 -0.035 0.000 1.986 176 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 176 A C 2.230 179.800 177.584 -0.023 0.000 1.171 176 A CA 1.475 53.494 52.037 -0.030 0.000 0.640 176 A CB -0.267 18.716 19.000 -0.027 0.000 0.811 176 A HN 0.296 nan 8.150 nan 0.000 0.451 177 R N -0.467 120.021 120.500 -0.020 0.000 2.310 177 R HA 0.003 4.343 4.340 -0.001 0.000 0.202 177 R C 1.806 178.096 176.300 -0.016 0.000 0.933 177 R CA 1.304 57.394 56.100 -0.016 0.000 1.054 177 R CB -0.875 29.417 30.300 -0.013 0.000 0.985 177 R HN 0.768 nan 8.270 nan 0.000 0.489 178 T N -3.868 110.675 114.554 -0.018 0.000 3.065 178 T HA 0.153 4.503 4.350 -0.001 0.000 0.252 178 T C 1.350 176.039 174.700 -0.019 0.000 1.099 178 T CA 0.788 62.878 62.100 -0.017 0.000 1.063 178 T CB 0.458 69.316 68.868 -0.017 0.000 0.948 178 T HN 0.312 nan 8.240 nan 0.000 0.506 179 G N 1.181 109.968 108.800 -0.022 0.000 2.175 179 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.244 179 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.244 179 G C -0.049 174.835 174.900 -0.027 0.000 0.982 179 G CA 0.029 45.115 45.100 -0.023 0.000 0.641 179 G HN 0.639 nan 8.290 nan 0.000 0.527 180 I N 2.240 122.793 120.570 -0.028 0.000 2.354 180 I HA 0.503 4.672 4.170 -0.001 0.000 0.292 180 I C 0.770 176.865 176.117 -0.037 0.000 0.989 180 I CA -0.236 61.046 61.300 -0.030 0.000 1.188 180 I CB 1.852 39.837 38.000 -0.026 0.000 1.342 180 I HN 0.246 nan 8.210 nan 0.000 0.457 181 T N 3.211 117.740 114.554 -0.042 0.000 2.925 181 T HA 0.738 5.087 4.350 -0.001 0.000 0.285 181 T C -0.559 174.114 174.700 -0.045 0.000 1.021 181 T CA -0.723 61.349 62.100 -0.047 0.000 1.042 181 T CB 1.928 70.761 68.868 -0.058 0.000 1.037 181 T HN 0.210 nan 8.240 nan 0.000 0.481 182 V N 2.907 122.792 119.914 -0.049 0.000 2.443 182 V HA 0.548 4.668 4.120 -0.001 0.000 0.293 182 V C -0.730 175.341 176.094 -0.039 0.000 1.021 182 V CA -0.851 61.422 62.300 -0.044 0.000 0.848 182 V CB 0.971 32.749 31.823 -0.075 0.000 0.998 182 V HN 1.036 nan 8.190 nan 0.000 0.424 183 N N 1.897 120.583 118.700 -0.023 0.000 2.455 183 N HA 0.898 5.638 4.740 -0.001 0.000 0.278 183 N C -0.886 174.624 175.510 -0.001 0.000 1.291 183 N CA -0.606 52.434 53.050 -0.017 0.000 0.780 183 N CB 2.269 40.742 38.487 -0.023 0.000 1.520 183 N HN 0.851 nan 8.380 nan 0.000 0.486 184 A N 0.435 123.252 122.820 -0.005 0.000 2.371 184 A HA 0.695 5.014 4.320 -0.001 0.000 0.311 184 A C -1.137 176.439 177.584 -0.014 0.000 1.068 184 A CA -0.562 51.472 52.037 -0.005 0.000 0.744 184 A CB 0.930 19.923 19.000 -0.012 0.000 1.239 184 A HN 0.385 nan 8.150 nan 0.000 0.435 185 V N 1.073 120.982 119.914 -0.008 0.000 2.398 185 V HA 0.310 4.429 4.120 -0.001 0.000 0.286 185 V C -0.434 175.644 176.094 -0.027 0.000 1.026 185 V CA -0.466 61.828 62.300 -0.009 0.000 0.868 185 V CB 1.087 32.916 31.823 0.009 0.000 0.982 185 V HN 0.938 nan 8.190 nan 0.000 0.443 186 C N 7.397 126.667 119.300 -0.049 0.000 2.250 186 C HA 0.459 4.919 4.460 -0.001 0.000 0.319 186 C C -2.337 172.619 174.990 -0.057 0.000 1.124 186 C CA -1.439 57.538 59.018 -0.068 0.000 1.527 186 C CB 0.163 27.829 27.740 -0.122 0.000 2.001 186 C HN 0.624 nan 8.230 nan 0.000 0.435 187 P HA 0.323 nan 4.420 nan 0.000 0.277 187 P C 0.479 177.754 177.300 -0.041 0.000 1.240 187 P CA 0.431 63.524 63.100 -0.012 0.000 0.798 187 P CB 0.918 32.638 31.700 0.033 0.000 0.979 188 G N 1.156 109.906 108.800 -0.083 0.000 3.286 188 G HA2 0.235 4.194 3.960 -0.001 0.000 0.173 188 G HA3 0.235 4.194 3.960 -0.001 0.000 0.173 188 G C -0.831 173.994 174.900 -0.126 0.000 1.704 188 G CA -0.158 44.800 45.100 -0.236 0.000 1.041 188 G HN 0.322 nan 8.290 nan 0.000 0.561 189 F N 0.555 120.503 119.950 -0.003 0.000 2.404 189 F HA 0.516 5.042 4.527 -0.001 0.000 0.358 189 F C 0.480 176.395 175.800 0.192 0.000 1.120 189 F CA -1.290 56.740 58.000 0.050 0.000 1.144 189 F CB 1.205 40.113 39.000 -0.154 0.000 1.133 189 F HN 0.124 nan 8.300 nan 0.000 0.495 190 V N 3.291 123.447 119.914 0.403 0.000 2.604 190 V HA 0.546 4.665 4.120 -0.001 0.000 0.305 190 V C -0.437 175.757 176.094 0.166 0.000 1.043 190 V CA -0.794 61.675 62.300 0.281 0.000 0.888 190 V CB 1.766 33.675 31.823 0.145 0.000 0.995 190 V HN 0.645 nan 8.190 nan 0.000 0.429 191 E N 4.360 124.576 120.200 0.026 0.000 2.238 191 E HA 0.460 4.809 4.350 -0.001 0.000 0.264 191 E C -0.003 176.533 176.600 -0.107 0.000 1.136 191 E CA 0.686 56.944 56.400 -0.237 0.000 0.929 191 E CB 0.072 29.637 29.700 -0.225 0.000 1.010 191 E HN 1.102 nan 8.360 nan 0.000 0.440 192 T N 1.448 115.935 114.554 -0.111 0.000 2.843 192 T HA 0.435 4.785 4.350 -0.001 0.000 0.302 192 T C -2.092 172.567 174.700 -0.068 0.000 1.232 192 T CA -1.498 60.568 62.100 -0.057 0.000 1.009 192 T CB 1.625 70.483 68.868 -0.017 0.000 1.254 192 T HN 0.111 nan 8.240 nan 0.000 0.504 193 P HA -0.164 nan 4.420 nan 0.000 0.218 193 P C 1.673 178.946 177.300 -0.045 0.000 1.148 193 P CA 1.057 64.130 63.100 -0.044 0.000 0.822 193 P CB -0.025 31.657 31.700 -0.030 0.000 0.784 194 M N -0.212 119.364 119.600 -0.039 0.000 2.159 194 M HA -0.111 4.369 4.480 -0.001 0.000 0.263 194 M C 2.021 178.289 176.300 -0.052 0.000 1.063 194 M CA 2.102 57.375 55.300 -0.045 0.000 1.110 194 M CB -0.539 32.043 32.600 -0.030 0.000 1.374 194 M HN -0.099 nan 8.290 nan 0.000 0.411 195 A N 0.163 122.955 122.820 -0.047 0.000 1.969 195 A HA 0.012 4.331 4.320 -0.001 0.000 0.218 195 A C 2.276 179.819 177.584 -0.067 0.000 1.169 195 A CA 1.675 53.685 52.037 -0.046 0.000 0.635 195 A CB -0.928 18.033 19.000 -0.065 0.000 0.810 195 A HN 0.659 nan 8.150 nan 0.000 0.445 196 A N -0.831 121.941 122.820 -0.080 0.000 1.930 196 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 196 A C 2.458 180.037 177.584 -0.009 0.000 1.175 196 A CA 2.025 54.031 52.037 -0.051 0.000 0.627 196 A CB -0.809 18.161 19.000 -0.050 0.000 0.815 196 A HN 0.548 nan 8.150 nan 0.000 0.443 197 S N -0.583 115.103 115.700 -0.023 0.000 2.368 197 S HA -0.098 4.371 4.470 -0.001 0.000 0.224 197 S C 1.813 176.398 174.600 -0.026 0.000 1.029 197 S CA 1.509 59.701 58.200 -0.014 0.000 0.988 197 S CB -0.386 62.765 63.200 -0.081 0.000 0.838 197 S HN 0.280 nan 8.310 nan 0.000 0.462 198 V N 2.016 121.891 119.914 -0.065 0.000 2.759 198 V HA -0.010 4.110 4.120 -0.001 0.000 0.256 198 V C 2.582 178.732 176.094 0.093 0.000 1.080 198 V CA 1.647 63.928 62.300 -0.031 0.000 1.101 198 V CB -0.763 31.044 31.823 -0.026 0.000 0.698 198 V HN 0.427 nan 8.190 nan 0.000 0.477 199 R N 0.936 121.470 120.500 0.057 0.000 2.062 199 R HA -0.152 4.188 4.340 -0.001 0.000 0.226 199 R C 2.369 178.718 176.300 0.081 0.000 1.125 199 R CA 1.719 57.854 56.100 0.059 0.000 0.966 199 R CB -0.098 30.230 30.300 0.047 0.000 0.861 199 R HN 0.787 nan 8.270 nan 0.000 0.433 200 E N -1.470 118.783 120.200 0.087 0.000 2.418 200 E HA -0.170 4.179 4.350 -0.001 0.000 0.197 200 E C 1.189 177.831 176.600 0.070 0.000 1.026 200 E CA 0.981 57.426 56.400 0.075 0.000 0.862 200 E CB -0.149 29.590 29.700 0.063 0.000 0.799 200 E HN 0.443 nan 8.360 nan 0.000 0.518 201 H N -0.912 118.126 119.070 -0.053 0.000 2.529 201 H HA 0.040 4.595 4.556 -0.001 0.000 0.277 201 H C 0.083 175.279 175.328 -0.221 0.000 0.999 201 H CA 0.924 56.884 56.048 -0.146 0.000 1.256 201 H CB 0.196 29.828 29.762 -0.217 0.000 1.402 201 H HN 0.206 nan 8.280 nan 0.000 0.566 202 Y N -0.817 119.531 120.300 0.078 0.000 2.658 202 Y HA 0.246 4.795 4.550 -0.001 0.000 0.276 202 Y C 0.962 176.871 175.900 0.015 0.000 1.167 202 Y CA -0.157 57.971 58.100 0.046 0.000 1.230 202 Y CB 0.581 38.967 38.460 -0.125 0.000 1.144 202 Y HN -0.039 nan 8.280 nan 0.000 0.529 203 S N -0.436 115.350 115.700 0.142 0.000 2.574 203 S HA 0.093 4.562 4.470 -0.001 0.000 0.242 203 S C 0.220 174.904 174.600 0.140 0.000 0.982 203 S CA -0.048 58.229 58.200 0.127 0.000 0.977 203 S CB 0.096 63.334 63.200 0.063 0.000 0.814 203 S HN 0.430 nan 8.310 nan 0.000 0.464 204 D N 2.098 122.605 120.400 0.179 0.000 2.799 204 D HA 0.138 4.777 4.640 -0.001 0.000 0.267 204 D C 1.895 178.291 176.300 0.160 0.000 1.468 204 D CA 0.089 54.158 54.000 0.115 0.000 1.077 204 D CB -0.301 40.518 40.800 0.032 0.000 1.065 204 D HN 0.363 nan 8.370 nan 0.000 0.359 205 I N -1.893 118.792 120.570 0.192 0.000 2.850 205 I HA -0.049 4.121 4.170 -0.001 0.000 0.266 205 I C 0.860 176.998 176.117 0.034 0.000 1.257 205 I CA 0.939 62.290 61.300 0.086 0.000 1.465 205 I CB -0.341 37.682 38.000 0.039 0.000 1.091 205 I HN 0.052 nan 8.210 nan 0.000 0.467 206 W N 1.733 123.078 121.300 0.075 0.000 3.197 206 W HA 0.233 4.894 4.660 0.001 0.000 0.274 206 W C 1.000 177.545 176.519 0.043 0.000 1.297 206 W CA 0.027 57.410 57.345 0.063 0.000 1.662 206 W CB -0.212 29.294 29.460 0.078 0.000 1.106 206 W HN 0.197 nan 8.180 nan 0.000 0.663 207 E N -0.830 119.499 120.200 0.216 0.000 2.971 207 E HA -0.235 4.114 4.350 -0.001 0.000 0.271 207 E C 0.219 176.900 176.600 0.135 0.000 1.053 207 E CA 0.779 57.257 56.400 0.131 0.000 0.817 207 E CB -2.117 27.633 29.700 0.083 0.000 1.410 207 E HN 0.225 nan 8.360 nan 0.000 0.445 208 V N -4.154 115.867 119.914 0.180 0.000 3.093 208 V HA 0.671 4.790 4.120 -0.001 0.000 0.320 208 V C 0.829 176.979 176.094 0.092 0.000 1.093 208 V CA -0.102 62.277 62.300 0.133 0.000 1.016 208 V CB 1.914 33.827 31.823 0.150 0.000 1.096 208 V HN 0.075 nan 8.190 nan 0.000 0.452 209 S N 0.452 116.191 115.700 0.066 0.000 3.757 209 S HA 0.214 4.684 4.470 -0.001 0.000 0.190 209 S C 1.498 176.126 174.600 0.047 0.000 0.948 209 S CA 0.763 58.991 58.200 0.047 0.000 1.592 209 S CB 0.463 63.683 63.200 0.034 0.000 0.656 209 S HN 1.248 nan 8.310 nan 0.000 0.640 210 T N -0.459 114.120 114.554 0.041 0.000 3.056 210 T HA 0.176 4.526 4.350 -0.001 0.000 0.241 210 T C 1.703 176.451 174.700 0.079 0.000 1.006 210 T CA 0.802 62.935 62.100 0.056 0.000 1.115 210 T CB -0.806 68.082 68.868 0.034 0.000 0.939 210 T HN 0.699 nan 8.240 nan 0.000 0.462 211 E N 1.386 121.611 120.200 0.041 0.000 2.085 211 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 211 E C 2.189 178.842 176.600 0.089 0.000 0.994 211 E CA 1.234 57.655 56.400 0.034 0.000 0.801 211 E CB -0.279 29.424 29.700 0.006 0.000 0.743 211 E HN 0.350 nan 8.360 nan 0.000 0.453 212 E N 0.808 121.053 120.200 0.075 0.000 2.076 212 E HA -0.030 4.320 4.350 -0.001 0.000 0.190 212 E C 2.163 178.789 176.600 0.042 0.000 0.979 212 E CA 1.060 57.503 56.400 0.072 0.000 0.807 212 E CB -0.157 29.589 29.700 0.075 0.000 0.761 212 E HN 0.366 nan 8.360 nan 0.000 0.454 213 A N 0.685 123.515 122.820 0.018 0.000 1.908 213 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 213 A C 2.121 179.667 177.584 -0.064 0.000 1.181 213 A CA 1.380 53.360 52.037 -0.096 0.000 0.627 213 A CB -0.908 18.053 19.000 -0.065 0.000 0.818 213 A HN 0.341 nan 8.150 nan 0.000 0.445 214 F N 1.243 121.156 119.950 -0.062 0.000 2.069 214 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 214 F C 1.716 177.488 175.800 -0.047 0.000 1.113 214 F CA 2.366 60.364 58.000 -0.003 0.000 1.214 214 F CB -0.394 38.632 39.000 0.044 0.000 0.978 214 F HN 0.292 nan 8.300 nan 0.000 0.474 215 D N -0.480 120.055 120.400 0.226 0.000 2.178 215 D HA -0.124 4.516 4.640 -0.001 0.000 0.202 215 D C 2.334 178.595 176.300 -0.065 0.000 0.974 215 D CA 0.724 54.786 54.000 0.103 0.000 0.841 215 D CB -0.108 40.772 40.800 0.133 0.000 0.953 215 D HN 0.091 nan 8.370 nan 0.000 0.478 216 R N 0.340 120.769 120.500 -0.118 0.000 2.070 216 R HA -0.058 4.282 4.340 -0.001 0.000 0.232 216 R C 2.399 178.532 176.300 -0.278 0.000 1.138 216 R CA 0.830 56.812 56.100 -0.196 0.000 0.936 216 R CB -0.852 29.228 30.300 -0.366 0.000 0.839 216 R HN 0.326 nan 8.270 nan 0.000 0.429 217 I N 0.119 120.443 120.570 -0.409 0.000 2.226 217 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 217 I C 2.275 178.115 176.117 -0.461 0.000 1.100 217 I CA 1.383 62.373 61.300 -0.517 0.000 1.374 217 I CB -0.590 36.988 38.000 -0.703 0.000 1.057 217 I HN 0.145 nan 8.210 nan 0.000 0.413 218 T N 0.841 115.094 114.554 -0.502 0.000 2.708 218 T HA -0.153 4.196 4.350 -0.001 0.000 0.266 218 T C 2.047 176.631 174.700 -0.194 0.000 1.037 218 T CA 1.600 63.447 62.100 -0.420 0.000 1.146 218 T CB -0.273 68.359 68.868 -0.392 0.000 0.865 218 T HN 0.493 nan 8.240 nan 0.000 0.435 219 A N 1.012 123.755 122.820 -0.128 0.000 2.076 219 A HA -0.084 4.235 4.320 -0.001 0.000 0.220 219 A C 2.221 179.777 177.584 -0.047 0.000 1.160 219 A CA 1.628 53.630 52.037 -0.059 0.000 0.653 219 A CB -0.500 18.482 19.000 -0.029 0.000 0.801 219 A HN 0.393 nan 8.150 nan 0.000 0.455 220 R N -0.807 119.657 120.500 -0.060 0.000 2.193 220 R HA 0.052 4.391 4.340 -0.001 0.000 0.213 220 R C -0.182 176.115 176.300 -0.005 0.000 1.055 220 R CA 0.475 56.569 56.100 -0.011 0.000 0.995 220 R CB -0.049 30.264 30.300 0.021 0.000 0.893 220 R HN 0.291 nan 8.270 nan 0.000 0.459 221 V N 2.238 122.134 119.914 -0.029 0.000 2.461 221 V HA 0.130 4.250 4.120 -0.001 0.000 0.275 221 V C -1.600 174.466 176.094 -0.047 0.000 1.047 221 V CA -1.443 60.828 62.300 -0.049 0.000 0.955 221 V CB 1.530 33.314 31.823 -0.066 0.000 0.988 221 V HN 0.133 nan 8.190 nan 0.000 0.471 222 P HA -0.205 nan 4.420 nan 0.000 0.216 222 P C 1.478 178.763 177.300 -0.025 0.000 1.157 222 P CA 1.598 64.680 63.100 -0.031 0.000 0.880 222 P CB 0.028 31.708 31.700 -0.033 0.000 0.791 223 I N -5.182 115.371 120.570 -0.028 0.000 3.444 223 I HA 0.251 4.421 4.170 -0.001 0.000 0.287 223 I C 1.115 177.225 176.117 -0.011 0.000 1.302 223 I CA 0.634 61.925 61.300 -0.015 0.000 1.368 223 I CB -1.281 36.712 38.000 -0.011 0.000 1.048 223 I HN 0.040 nan 8.210 nan 0.000 0.487 224 G N 2.771 111.556 108.800 -0.026 0.000 2.258 224 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.274 224 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.274 224 G C 0.206 175.088 174.900 -0.030 0.000 1.021 224 G CA 0.740 45.822 45.100 -0.029 0.000 0.798 224 G HN 0.923 nan 8.290 nan 0.000 0.507 225 R N -2.720 117.752 120.500 -0.048 0.000 2.716 225 R HA 0.621 4.960 4.340 -0.001 0.000 0.271 225 R C -0.571 175.705 176.300 -0.041 0.000 1.028 225 R CA -1.315 54.775 56.100 -0.017 0.000 0.883 225 R CB 0.766 31.117 30.300 0.085 0.000 1.250 225 R HN 0.047 nan 8.270 nan 0.000 0.465 226 Y N 0.484 120.773 120.300 -0.017 0.000 2.426 226 Y HA 0.198 4.747 4.550 -0.001 0.000 0.344 226 Y C 0.658 176.582 175.900 0.041 0.000 1.256 226 Y CA 0.156 58.266 58.100 0.016 0.000 1.451 226 Y CB 0.989 39.456 38.460 0.013 0.000 1.342 226 Y HN 0.242 nan 8.280 nan 0.000 0.600 227 V N 3.693 123.748 119.914 0.235 0.000 2.607 227 V HA 0.122 4.242 4.120 -0.001 0.000 0.289 227 V C -0.024 176.154 176.094 0.140 0.000 1.053 227 V CA -0.970 61.411 62.300 0.135 0.000 0.996 227 V CB 1.167 33.044 31.823 0.091 0.000 0.995 227 V HN 0.595 nan 8.190 nan 0.000 0.476 228 Q N 4.673 124.529 119.800 0.094 0.000 2.259 228 Q HA 0.276 4.616 4.340 -0.001 0.000 0.246 228 Q C -1.694 174.338 176.000 0.054 0.000 0.920 228 Q CA -2.017 53.829 55.803 0.071 0.000 0.895 228 Q CB 1.327 30.099 28.738 0.057 0.000 1.220 228 Q HN 0.368 nan 8.270 nan 0.000 0.439 229 P HA -0.193 nan 4.420 nan 0.000 0.216 229 P C 1.260 178.578 177.300 0.030 0.000 1.150 229 P CA 1.819 64.939 63.100 0.034 0.000 0.843 229 P CB 0.231 31.945 31.700 0.022 0.000 0.787 230 S N -0.612 115.104 115.700 0.027 0.000 2.419 230 S HA -0.186 4.284 4.470 -0.001 0.000 0.233 230 S C 1.777 176.392 174.600 0.025 0.000 1.016 230 S CA 1.149 59.363 58.200 0.023 0.000 0.974 230 S CB -1.077 62.136 63.200 0.021 0.000 0.786 230 S HN 0.277 nan 8.310 nan 0.000 0.492 231 E N 0.735 120.953 120.200 0.029 0.000 2.158 231 E HA 0.006 4.356 4.350 -0.001 0.000 0.191 231 E C 2.001 178.617 176.600 0.026 0.000 0.982 231 E CA 0.925 57.340 56.400 0.025 0.000 0.823 231 E CB -0.204 29.512 29.700 0.026 0.000 0.766 231 E HN 0.416 nan 8.360 nan 0.000 0.468 232 V N 1.349 121.282 119.914 0.030 0.000 2.453 232 V HA -0.188 3.932 4.120 -0.001 0.000 0.247 232 V C 2.290 178.403 176.094 0.033 0.000 1.048 232 V CA 1.704 64.023 62.300 0.030 0.000 1.049 232 V CB -0.474 31.369 31.823 0.033 0.000 0.672 232 V HN 0.286 nan 8.190 nan 0.000 0.457 233 A N -0.172 122.666 122.820 0.031 0.000 1.969 233 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 233 A C 2.160 179.767 177.584 0.037 0.000 1.169 233 A CA 1.772 53.827 52.037 0.030 0.000 0.635 233 A CB -0.408 18.607 19.000 0.024 0.000 0.810 233 A HN 0.501 nan 8.150 nan 0.000 0.445 234 E N -0.415 119.808 120.200 0.038 0.000 2.110 234 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 234 E C 1.855 178.502 176.600 0.079 0.000 0.988 234 E CA 1.655 58.084 56.400 0.047 0.000 0.804 234 E CB -0.360 29.359 29.700 0.030 0.000 0.745 234 E HN 0.550 nan 8.360 nan 0.000 0.458 235 M N -0.669 118.977 119.600 0.076 0.000 2.117 235 M HA -0.096 4.384 4.480 -0.001 0.000 0.262 235 M C 1.820 178.204 176.300 0.138 0.000 1.065 235 M CA 1.399 56.771 55.300 0.121 0.000 1.114 235 M CB -0.347 32.299 32.600 0.076 0.000 1.361 235 M HN 0.036 nan 8.290 nan 0.000 0.408 236 V N 0.893 120.852 119.914 0.074 0.000 2.343 236 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 236 V C 2.683 178.795 176.094 0.031 0.000 1.051 236 V CA 1.773 64.097 62.300 0.041 0.000 1.036 236 V CB -1.846 29.993 31.823 0.026 0.000 0.654 236 V HN 0.672 nan 8.190 nan 0.000 0.451 237 A N -0.515 122.336 122.820 0.051 0.000 1.908 237 A HA -0.283 4.037 4.320 -0.001 0.000 0.218 237 A C 2.181 179.801 177.584 0.058 0.000 1.181 237 A CA 2.215 54.279 52.037 0.044 0.000 0.627 237 A CB -0.768 18.263 19.000 0.051 0.000 0.818 237 A HN 0.686 nan 8.150 nan 0.000 0.445 238 Y N 0.543 120.840 120.300 -0.005 0.000 2.145 238 Y HA -0.122 4.427 4.550 -0.001 0.000 0.286 238 Y C 1.839 177.734 175.900 -0.007 0.000 1.145 238 Y CA 1.742 59.839 58.100 -0.006 0.000 1.148 238 Y CB -0.514 37.942 38.460 -0.007 0.000 0.981 238 Y HN 0.184 nan 8.280 nan 0.000 0.507 239 L N 0.545 121.547 121.223 -0.368 0.000 2.191 239 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 239 L C 2.268 178.976 176.870 -0.269 0.000 1.103 239 L CA 1.703 56.289 54.840 -0.422 0.000 0.769 239 L CB -0.606 41.354 42.059 -0.165 0.000 0.908 239 L HN 0.505 nan 8.230 nan 0.000 0.438 240 I N -3.494 116.978 120.570 -0.164 0.000 3.860 240 I HA 0.275 4.445 4.170 -0.001 0.000 0.319 240 I C 1.325 177.380 176.117 -0.103 0.000 1.279 240 I CA -0.202 61.034 61.300 -0.108 0.000 1.220 240 I CB -0.530 37.434 38.000 -0.059 0.000 1.027 240 I HN -0.051 nan 8.210 nan 0.000 0.428 241 G N 2.415 111.139 108.800 -0.128 0.000 2.651 241 G HA2 0.265 4.225 3.960 -0.001 0.000 0.260 241 G HA3 0.265 4.225 3.960 -0.001 0.000 0.260 241 G C -1.265 173.582 174.900 -0.089 0.000 1.216 241 G CA -0.504 44.546 45.100 -0.083 0.000 0.913 241 G HN 0.122 nan 8.290 nan 0.000 0.535 242 P HA -0.093 nan 4.420 nan 0.000 0.214 242 P C 1.720 178.998 177.300 -0.038 0.000 1.163 242 P CA 1.744 64.821 63.100 -0.037 0.000 0.883 242 P CB -0.133 31.558 31.700 -0.016 0.000 0.788 243 G N -0.439 108.352 108.800 -0.016 0.000 2.882 243 G HA2 0.095 4.054 3.960 -0.001 0.000 0.206 243 G HA3 0.095 4.054 3.960 -0.001 0.000 0.206 243 G C 1.243 176.132 174.900 -0.020 0.000 1.155 243 G CA 0.516 45.621 45.100 0.007 0.000 0.800 243 G HN 0.471 nan 8.290 nan 0.000 0.524 244 A N -0.169 122.575 122.820 -0.127 0.000 2.535 244 A HA 0.717 5.037 4.320 -0.001 0.000 0.273 244 A C 2.105 179.603 177.584 -0.144 0.000 1.267 244 A CA 0.869 52.772 52.037 -0.224 0.000 0.940 244 A CB 0.084 18.723 19.000 -0.601 0.000 1.101 244 A HN 0.399 nan 8.150 nan 0.000 0.521 245 A N -0.056 122.713 122.820 -0.086 0.000 2.019 245 A HA 0.177 4.497 4.320 -0.001 0.000 0.219 245 A C 2.154 179.710 177.584 -0.046 0.000 1.164 245 A CA 1.664 53.664 52.037 -0.062 0.000 0.644 245 A CB -0.418 18.557 19.000 -0.043 0.000 0.805 245 A HN 1.075 nan 8.150 nan 0.000 0.449 246 A N -0.759 122.041 122.820 -0.033 0.000 2.169 246 A HA 0.370 4.689 4.320 -0.001 0.000 0.212 246 A C 0.697 178.272 177.584 -0.015 0.000 1.153 246 A CA 0.470 52.497 52.037 -0.016 0.000 0.756 246 A CB -0.232 18.768 19.000 0.001 0.000 0.813 246 A HN 0.276 nan 8.150 nan 0.000 0.471 247 V N 0.797 120.692 119.914 -0.031 0.000 2.348 247 V HA 0.525 4.644 4.120 -0.001 0.000 0.270 247 V C 0.108 176.178 176.094 -0.040 0.000 1.037 247 V CA 0.110 62.396 62.300 -0.024 0.000 0.872 247 V CB 0.606 32.414 31.823 -0.025 0.000 1.002 247 V HN 0.315 nan 8.190 nan 0.000 0.464 248 T N 3.410 117.948 114.554 -0.027 0.000 2.889 248 T HA 0.583 4.933 4.350 -0.001 0.000 0.315 248 T C 0.169 174.851 174.700 -0.029 0.000 1.291 248 T CA 0.621 62.700 62.100 -0.034 0.000 1.028 248 T CB 1.519 70.364 68.868 -0.038 0.000 1.235 248 T HN 1.908 nan 8.240 nan 0.000 0.491 249 A N 2.335 125.133 122.820 -0.038 0.000 2.905 249 A HA -0.102 4.218 4.320 -0.001 0.000 0.260 249 A C 0.187 177.756 177.584 -0.025 0.000 1.398 249 A CA 1.080 53.094 52.037 -0.039 0.000 0.840 249 A CB -1.971 17.005 19.000 -0.040 0.000 1.059 249 A HN 0.679 nan 8.150 nan 0.000 0.647 250 Q N -1.083 118.705 119.800 -0.019 0.000 2.248 250 Q HA 0.750 5.090 4.340 -0.001 0.000 0.263 250 Q C -0.100 175.887 176.000 -0.020 0.000 1.007 250 Q CA 0.199 55.995 55.803 -0.012 0.000 0.877 250 Q CB 1.892 30.631 28.738 0.002 0.000 1.315 250 Q HN 1.293 nan 8.270 nan 0.000 0.454 251 A N 2.298 125.099 122.820 -0.033 0.000 2.483 251 A HA 0.542 4.862 4.320 -0.001 0.000 0.308 251 A C -1.026 176.518 177.584 -0.068 0.000 1.291 251 A CA -0.509 51.493 52.037 -0.058 0.000 0.774 251 A CB 0.073 19.017 19.000 -0.093 0.000 1.134 251 A HN 0.440 nan 8.150 nan 0.000 0.471 252 L N 2.271 123.469 121.223 -0.040 0.000 2.334 252 L HA 0.421 4.760 4.340 -0.001 0.000 0.277 252 L C -0.015 176.822 176.870 -0.055 0.000 1.075 252 L CA -0.255 54.564 54.840 -0.034 0.000 0.804 252 L CB 0.826 42.894 42.059 0.015 0.000 1.174 252 L HN 0.546 nan 8.230 nan 0.000 0.438 253 N N 1.658 120.315 118.700 -0.072 0.000 2.443 253 N HA 0.476 5.215 4.740 -0.001 0.000 0.295 253 N C -0.905 174.571 175.510 -0.057 0.000 1.076 253 N CA -0.451 52.550 53.050 -0.082 0.000 0.919 253 N CB 2.439 40.856 38.487 -0.117 0.000 1.176 253 N HN 0.248 nan 8.380 nan 0.000 0.487 254 V N 1.242 121.126 119.914 -0.049 0.000 2.313 254 V HA 0.134 4.254 4.120 -0.001 0.000 0.262 254 V C 0.702 176.768 176.094 -0.046 0.000 1.011 254 V CA -0.660 61.620 62.300 -0.033 0.000 0.858 254 V CB -0.171 31.646 31.823 -0.010 0.000 1.104 254 V HN 0.961 nan 8.190 nan 0.000 0.456 255 C N -0.949 118.308 119.300 -0.071 0.000 3.491 255 C HA 0.603 5.063 4.460 -0.001 0.000 0.298 255 C C 1.683 176.608 174.990 -0.108 0.000 1.424 255 C CA -0.068 58.884 59.018 -0.110 0.000 1.772 255 C CB -0.404 27.248 27.740 -0.148 0.000 2.447 255 C HN 1.151 nan 8.230 nan 0.000 0.670 256 G N 0.968 109.728 108.800 -0.067 0.000 2.203 256 G HA2 0.233 4.193 3.960 -0.001 0.000 0.263 256 G HA3 0.233 4.193 3.960 -0.001 0.000 0.263 256 G C 1.213 176.074 174.900 -0.065 0.000 1.012 256 G CA 0.891 45.957 45.100 -0.056 0.000 0.749 256 G HN 2.255 nan 8.290 nan 0.000 0.512 257 G N -1.964 106.794 108.800 -0.070 0.000 2.175 257 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.244 257 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.244 257 G C 1.128 175.981 174.900 -0.079 0.000 0.982 257 G CA 0.953 46.016 45.100 -0.062 0.000 0.641 257 G HN 1.494 nan 8.290 nan 0.000 0.527 258 L N 1.429 122.577 121.223 -0.125 0.000 2.056 258 L HA 0.402 4.741 4.340 -0.001 0.000 0.207 258 L C 1.917 178.713 176.870 -0.124 0.000 1.078 258 L CA 2.377 57.118 54.840 -0.164 0.000 0.749 258 L CB -0.585 41.285 42.059 -0.315 0.000 0.901 258 L HN 0.503 nan 8.230 nan 0.000 0.433 259 G N -0.648 108.079 108.800 -0.123 0.000 2.353 259 G HA2 0.255 4.215 3.960 -0.001 0.000 0.284 259 G HA3 0.255 4.215 3.960 -0.001 0.000 0.284 259 G C 0.053 174.925 174.900 -0.046 0.000 1.172 259 G CA 0.031 45.069 45.100 -0.103 0.000 0.854 259 G HN 0.563 nan 8.290 nan 0.000 0.485 260 N N 0.269 118.987 118.700 0.032 0.000 2.251 260 N HA 0.265 5.004 4.740 -0.001 0.000 0.217 260 N C -0.216 175.412 175.510 0.197 0.000 1.124 260 N CA -0.462 52.640 53.050 0.087 0.000 0.843 260 N CB 0.034 38.572 38.487 0.085 0.000 1.024 260 N HN 0.751 nan 8.380 nan 0.000 0.501 261 Y N 0.000 120.284 120.300 -0.027 0.000 2.660 261 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 261 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 261 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758