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 2ekq_1_D DATA FIRST_RESID 2 DATA SEQUENCE ERKALVTGGS RGIGRAIAEA LVARGYRVAI ASRNPEEAAQ SLGAVPLPTD DATA SEQUENCE LEKDDPKGLV KRALEALGGL HVLVHAAAVN VRKPALELSY EEWRRVLYLH DATA SEQUENCE LDVAFLLAQA AAPHMAEAGW GRVLFIGSVT TFTAGGPVPI PAYTTAKTAL DATA SEQUENCE LGLTRALAKE WARLGIRVNL LCPGYVETXX XXXXXXXXEL YEPITARIPM DATA SEQUENCE GRWARPEEIA RVAAVLCGDE AEYLTGQAVA VDGGFLAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.466 176.600 -0.223 0.000 1.382 2 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 2 E CB 0.000 29.615 29.700 -0.142 0.000 0.812 3 R N 1.567 121.811 120.500 -0.427 0.000 2.438 3 R HA 0.520 4.860 4.340 0.000 0.000 0.287 3 R C -0.732 175.439 176.300 -0.214 0.000 1.077 3 R CA -0.400 55.346 56.100 -0.590 0.000 1.034 3 R CB 0.781 30.295 30.300 -1.309 0.000 0.993 3 R HN 0.018 nan 8.270 nan 0.000 0.459 4 K N 1.093 121.601 120.400 0.180 0.000 2.235 4 K HA 0.584 4.904 4.320 0.000 0.000 0.266 4 K C -0.752 175.903 176.600 0.091 0.000 0.980 4 K CA -0.249 56.093 56.287 0.091 0.000 0.849 4 K CB 2.130 34.644 32.500 0.023 0.000 1.098 4 K HN 0.694 nan 8.250 nan 0.000 0.445 5 A N 2.620 125.506 122.820 0.109 0.000 2.386 5 A HA 0.749 5.069 4.320 0.000 0.000 0.311 5 A C -1.750 175.886 177.584 0.087 0.000 1.068 5 A CA -0.723 51.395 52.037 0.136 0.000 0.743 5 A CB 0.980 20.129 19.000 0.249 0.000 1.258 5 A HN 0.564 nan 8.150 nan 0.000 0.429 6 L N 2.521 123.786 121.223 0.070 0.000 2.333 6 L HA 0.752 5.092 4.340 0.000 0.000 0.280 6 L C -1.319 175.591 176.870 0.067 0.000 1.004 6 L CA -0.323 54.547 54.840 0.051 0.000 0.820 6 L CB 1.843 43.917 42.059 0.026 0.000 1.247 6 L HN 0.393 nan 8.230 nan 0.000 0.416 7 V N 3.835 123.789 119.914 0.065 0.000 2.376 7 V HA 0.473 4.593 4.120 0.000 0.000 0.287 7 V C 0.244 176.380 176.094 0.070 0.000 1.015 7 V CA -0.326 62.016 62.300 0.071 0.000 0.834 7 V CB 1.613 33.473 31.823 0.061 0.000 1.001 7 V HN 0.894 nan 8.190 nan 0.000 0.428 8 T N 0.849 115.462 114.554 0.099 0.000 2.910 8 T HA 0.550 4.900 4.350 0.000 0.000 0.293 8 T C 1.100 175.831 174.700 0.052 0.000 1.015 8 T CA 0.403 62.563 62.100 0.101 0.000 1.094 8 T CB 1.418 70.413 68.868 0.213 0.000 0.968 8 T HN 1.916 nan 8.240 nan 0.000 0.521 9 G N 1.158 109.976 108.800 0.030 0.000 2.249 9 G HA2 -0.148 3.812 3.960 0.000 0.000 0.273 9 G HA3 -0.148 3.812 3.960 0.000 0.000 0.273 9 G C 0.757 175.666 174.900 0.015 0.000 1.036 9 G CA 0.075 45.178 45.100 0.006 0.000 0.824 9 G HN 1.487 nan 8.290 nan 0.000 0.504 10 G N -0.323 108.492 108.800 0.025 0.000 3.181 10 G HA2 0.373 4.333 3.960 0.000 0.000 0.219 10 G HA3 0.373 4.333 3.960 0.000 0.000 0.219 10 G C 1.472 176.386 174.900 0.022 0.000 1.182 10 G CA 1.320 46.436 45.100 0.026 0.000 0.791 10 G HN 1.388 nan 8.290 nan 0.000 0.537 11 S N -0.665 115.047 115.700 0.020 0.000 2.503 11 S HA 0.335 4.805 4.470 0.000 0.000 0.215 11 S C 0.999 175.609 174.600 0.017 0.000 1.003 11 S CA -0.406 57.805 58.200 0.018 0.000 0.910 11 S CB 0.577 63.786 63.200 0.016 0.000 0.790 11 S HN 0.322 nan 8.310 nan 0.000 0.514 12 R N -0.441 120.069 120.500 0.018 0.000 2.855 12 R HA 0.631 4.971 4.340 0.000 0.000 0.266 12 R C 0.909 177.223 176.300 0.023 0.000 1.034 12 R CA -0.522 55.590 56.100 0.020 0.000 0.944 12 R CB 0.554 30.866 30.300 0.019 0.000 1.219 12 R HN 0.221 nan 8.270 nan 0.000 0.474 13 G N 1.219 110.036 108.800 0.028 0.000 2.627 13 G HA2 -0.366 3.595 3.960 0.000 0.000 0.312 13 G HA3 -0.366 3.595 3.960 0.000 0.000 0.312 13 G C 0.941 175.860 174.900 0.033 0.000 1.299 13 G CA 0.696 45.817 45.100 0.035 0.000 0.989 13 G HN 0.600 nan 8.290 nan 0.000 0.547 14 I N 1.593 122.183 120.570 0.034 0.000 2.208 14 I HA -0.130 4.040 4.170 0.000 0.000 0.245 14 I C 3.127 179.259 176.117 0.025 0.000 1.097 14 I CA 1.869 63.186 61.300 0.029 0.000 1.363 14 I CB -0.848 37.169 38.000 0.028 0.000 1.051 14 I HN 0.631 nan 8.210 nan 0.000 0.413 15 G N 0.590 109.403 108.800 0.022 0.000 2.440 15 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 15 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 15 G C 1.799 176.713 174.900 0.023 0.000 1.154 15 G CA 0.765 45.878 45.100 0.021 0.000 0.767 15 G HN 0.295 nan 8.290 nan 0.000 0.552 16 R N 0.527 121.040 120.500 0.022 0.000 2.081 16 R HA 0.035 4.375 4.340 0.000 0.000 0.235 16 R C 2.895 179.206 176.300 0.018 0.000 1.131 16 R CA 1.418 57.530 56.100 0.020 0.000 0.960 16 R CB -0.409 29.903 30.300 0.020 0.000 0.856 16 R HN 0.287 nan 8.270 nan 0.000 0.436 17 A N 1.121 123.953 122.820 0.019 0.000 1.940 17 A HA -0.147 4.173 4.320 0.000 0.000 0.219 17 A C 2.145 179.734 177.584 0.010 0.000 1.176 17 A CA 1.411 53.457 52.037 0.015 0.000 0.631 17 A CB -0.473 18.539 19.000 0.020 0.000 0.814 17 A HN 0.366 nan 8.150 nan 0.000 0.446 18 I N -0.450 120.129 120.570 0.014 0.000 2.252 18 I HA -0.243 3.927 4.170 0.000 0.000 0.245 18 I C 2.973 179.094 176.117 0.008 0.000 1.102 18 I CA 0.947 62.254 61.300 0.010 0.000 1.385 18 I CB -0.383 37.630 38.000 0.021 0.000 1.064 18 I HN 0.357 nan 8.210 nan 0.000 0.414 19 A N 0.522 123.353 122.820 0.018 0.000 1.908 19 A HA -0.284 4.036 4.320 0.000 0.000 0.218 19 A C 2.297 179.886 177.584 0.009 0.000 1.181 19 A CA 2.107 54.157 52.037 0.023 0.000 0.627 19 A CB -0.660 18.357 19.000 0.029 0.000 0.818 19 A HN 0.521 nan 8.150 nan 0.000 0.445 20 E N -0.171 120.031 120.200 0.003 0.000 2.106 20 E HA -0.081 4.269 4.350 0.000 0.000 0.192 20 E C 2.053 178.638 176.600 -0.024 0.000 0.984 20 E CA 1.048 57.446 56.400 -0.004 0.000 0.806 20 E CB -0.281 29.419 29.700 0.001 0.000 0.750 20 E HN 0.523 nan 8.360 nan 0.000 0.458 21 A N 0.952 123.753 122.820 -0.032 0.000 1.933 21 A HA -0.120 4.200 4.320 0.000 0.000 0.218 21 A C 2.175 179.686 177.584 -0.122 0.000 1.175 21 A CA 1.074 53.075 52.037 -0.060 0.000 0.628 21 A CB -0.540 18.430 19.000 -0.048 0.000 0.814 21 A HN 0.324 nan 8.150 nan 0.000 0.444 22 L N -0.721 120.428 121.223 -0.125 0.000 2.109 22 L HA -0.110 4.230 4.340 0.000 0.000 0.207 22 L C 2.466 179.233 176.870 -0.172 0.000 1.086 22 L CA 0.807 55.501 54.840 -0.243 0.000 0.760 22 L CB -0.636 41.375 42.059 -0.081 0.000 0.910 22 L HN 0.222 nan 8.230 nan 0.000 0.437 23 V N 0.483 120.368 119.914 -0.049 0.000 2.343 23 V HA -0.269 3.851 4.120 0.000 0.000 0.247 23 V C 2.784 178.862 176.094 -0.027 0.000 1.051 23 V CA 1.770 64.069 62.300 -0.002 0.000 1.036 23 V CB -0.811 31.018 31.823 0.011 0.000 0.654 23 V HN 0.476 nan 8.190 nan 0.000 0.451 24 A N -0.444 122.344 122.820 -0.053 0.000 2.019 24 A HA -0.203 4.117 4.320 0.000 0.000 0.219 24 A C 2.296 179.840 177.584 -0.068 0.000 1.164 24 A CA 1.476 53.484 52.037 -0.049 0.000 0.644 24 A CB -0.482 18.489 19.000 -0.048 0.000 0.805 24 A HN 0.507 nan 8.150 nan 0.000 0.449 25 R N -1.650 118.766 120.500 -0.141 0.000 2.310 25 R HA 0.171 4.511 4.340 0.000 0.000 0.202 25 R C 1.187 177.475 176.300 -0.020 0.000 0.933 25 R CA 0.567 56.568 56.100 -0.165 0.000 1.054 25 R CB -0.045 29.981 30.300 -0.457 0.000 0.985 25 R HN 0.689 nan 8.270 nan 0.000 0.489 26 G N -0.117 108.703 108.800 0.034 0.000 2.141 26 G HA2 -0.258 3.702 3.960 0.000 0.000 0.231 26 G HA3 -0.258 3.702 3.960 0.000 0.000 0.231 26 G C -0.286 174.763 174.900 0.249 0.000 0.984 26 G CA -0.363 44.806 45.100 0.116 0.000 0.660 26 G HN 0.150 nan 8.290 nan 0.000 0.525 27 Y N 0.267 120.563 120.300 -0.006 0.000 2.301 27 Y HA 0.555 5.105 4.550 0.000 0.000 0.328 27 Y C 1.156 177.063 175.900 0.012 0.000 1.242 27 Y CA -1.503 56.600 58.100 0.004 0.000 1.323 27 Y CB 0.600 39.077 38.460 0.028 0.000 1.266 27 Y HN 0.227 nan 8.280 nan 0.000 0.527 28 R N 2.000 122.592 120.500 0.153 0.000 2.202 28 R HA 0.556 4.896 4.340 0.000 0.000 0.334 28 R C -1.672 174.689 176.300 0.102 0.000 1.036 28 R CA -0.248 55.906 56.100 0.090 0.000 0.878 28 R CB 0.180 30.507 30.300 0.044 0.000 1.067 28 R HN 0.495 nan 8.270 nan 0.000 0.457 29 V N 3.210 123.179 119.914 0.091 0.000 2.667 29 V HA 0.684 4.804 4.120 0.000 0.000 0.308 29 V C -0.257 175.868 176.094 0.051 0.000 1.048 29 V CA -0.875 61.476 62.300 0.085 0.000 0.928 29 V CB 1.741 33.617 31.823 0.089 0.000 1.004 29 V HN 0.905 nan 8.190 nan 0.000 0.444 30 A N 4.990 127.838 122.820 0.046 0.000 2.343 30 A HA 0.862 5.182 4.320 0.000 0.000 0.316 30 A C -0.844 176.760 177.584 0.034 0.000 1.104 30 A CA -0.499 51.556 52.037 0.029 0.000 0.768 30 A CB 0.736 19.746 19.000 0.016 0.000 1.213 30 A HN 0.752 nan 8.150 nan 0.000 0.456 31 I N 2.233 122.820 120.570 0.029 0.000 2.339 31 I HA 0.516 4.686 4.170 0.000 0.000 0.290 31 I C 0.460 176.593 176.117 0.027 0.000 0.994 31 I CA -0.268 61.051 61.300 0.031 0.000 1.191 31 I CB 1.859 39.875 38.000 0.027 0.000 1.343 31 I HN 0.709 nan 8.210 nan 0.000 0.458 32 A N 5.436 128.276 122.820 0.033 0.000 2.303 32 A HA 0.863 5.183 4.320 0.000 0.000 0.320 32 A C -0.215 177.389 177.584 0.033 0.000 1.192 32 A CA -0.259 51.797 52.037 0.032 0.000 0.821 32 A CB 0.979 20.001 19.000 0.036 0.000 1.188 32 A HN 0.770 nan 8.150 nan 0.000 0.492 33 S N 1.874 117.590 115.700 0.026 0.000 2.656 33 S HA 0.448 4.918 4.470 0.000 0.000 0.265 33 S C 0.378 174.991 174.600 0.021 0.000 1.132 33 S CA -0.711 57.503 58.200 0.024 0.000 0.819 33 S CB 0.634 63.846 63.200 0.020 0.000 1.119 33 S HN 0.582 nan 8.310 nan 0.000 0.476 34 R N 0.666 121.177 120.500 0.019 0.000 2.092 34 R HA 0.198 4.538 4.340 0.000 0.000 0.231 34 R C 0.045 176.354 176.300 0.015 0.000 1.119 34 R CA 1.324 57.434 56.100 0.017 0.000 0.970 34 R CB -0.149 30.160 30.300 0.017 0.000 0.864 34 R HN 0.590 nan 8.270 nan 0.000 0.440 35 N N 0.229 118.938 118.700 0.014 0.000 2.791 35 N HA 0.121 4.861 4.740 0.000 0.000 0.265 35 N C -2.332 173.186 175.510 0.012 0.000 1.580 35 N CA -0.814 52.243 53.050 0.012 0.000 0.809 35 N CB 1.734 40.227 38.487 0.011 0.000 1.178 35 N HN 0.119 nan 8.380 nan 0.000 0.499 36 P HA 0.104 nan 4.420 nan 0.000 0.255 36 P C 0.523 177.830 177.300 0.012 0.000 1.248 36 P CA 0.357 63.465 63.100 0.014 0.000 0.807 36 P CB 0.810 32.520 31.700 0.016 0.000 1.150 37 E N 1.118 121.324 120.200 0.010 0.000 2.033 37 E HA -0.226 4.124 4.350 0.000 0.000 0.199 37 E C 2.091 178.696 176.600 0.009 0.000 1.011 37 E CA 1.366 57.772 56.400 0.009 0.000 0.815 37 E CB -0.837 28.868 29.700 0.008 0.000 0.755 37 E HN 0.270 nan 8.360 nan 0.000 0.451 38 E N 0.584 120.789 120.200 0.009 0.000 2.051 38 E HA -0.190 4.160 4.350 0.000 0.000 0.192 38 E C 2.008 178.614 176.600 0.010 0.000 0.991 38 E CA 1.349 57.754 56.400 0.009 0.000 0.799 38 E CB -0.194 29.511 29.700 0.008 0.000 0.748 38 E HN 0.202 nan 8.360 nan 0.000 0.449 39 A N 1.399 124.226 122.820 0.011 0.000 1.877 39 A HA -0.089 4.231 4.320 0.000 0.000 0.216 39 A C 2.490 180.082 177.584 0.014 0.000 1.186 39 A CA 2.424 54.469 52.037 0.013 0.000 0.620 39 A CB -0.850 18.159 19.000 0.015 0.000 0.822 39 A HN 0.385 nan 8.150 nan 0.000 0.443 40 A N -0.889 121.939 122.820 0.014 0.000 1.902 40 A HA -0.234 4.086 4.320 0.000 0.000 0.217 40 A C 2.228 179.819 177.584 0.012 0.000 1.181 40 A CA 1.885 53.931 52.037 0.014 0.000 0.623 40 A CB -0.619 18.389 19.000 0.013 0.000 0.818 40 A HN 0.679 nan 8.150 nan 0.000 0.443 41 Q N -0.296 119.510 119.800 0.010 0.000 2.050 41 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 41 Q C 2.244 178.249 176.000 0.009 0.000 0.980 41 Q CA 1.928 57.736 55.803 0.009 0.000 0.840 41 Q CB -0.148 28.594 28.738 0.007 0.000 0.898 41 Q HN 0.598 nan 8.270 nan 0.000 0.424 42 S N 0.636 116.342 115.700 0.009 0.000 2.368 42 S HA -0.058 4.412 4.470 0.000 0.000 0.224 42 S C 1.815 176.420 174.600 0.009 0.000 1.029 42 S CA 0.966 59.171 58.200 0.008 0.000 0.988 42 S CB -0.094 63.111 63.200 0.008 0.000 0.838 42 S HN 0.381 nan 8.310 nan 0.000 0.462 43 L N 0.360 121.590 121.223 0.011 0.000 2.418 43 L HA 0.203 4.543 4.340 0.000 0.000 0.218 43 L C 1.421 178.299 176.870 0.013 0.000 1.125 43 L CA 0.450 55.297 54.840 0.012 0.000 0.835 43 L CB -0.671 41.397 42.059 0.014 0.000 0.953 43 L HN 0.509 nan 8.230 nan 0.000 0.454 44 G N 0.900 109.709 108.800 0.014 0.000 2.303 44 G HA2 -0.085 3.875 3.960 0.000 0.000 0.260 44 G HA3 -0.085 3.875 3.960 0.000 0.000 0.260 44 G C -0.027 174.884 174.900 0.020 0.000 1.106 44 G CA 0.100 45.209 45.100 0.015 0.000 0.900 44 G HN 0.523 nan 8.290 nan 0.000 0.495 45 A N -1.033 121.799 122.820 0.020 0.000 2.387 45 A HA 0.935 5.255 4.320 0.000 0.000 0.303 45 A C 0.081 177.676 177.584 0.019 0.000 1.145 45 A CA -0.387 51.664 52.037 0.024 0.000 0.801 45 A CB 1.822 20.839 19.000 0.028 0.000 1.342 45 A HN 1.284 nan 8.150 nan 0.000 0.440 46 V N 2.859 122.784 119.914 0.019 0.000 2.461 46 V HA 0.359 4.479 4.120 0.000 0.000 0.275 46 V C -2.076 174.026 176.094 0.013 0.000 1.047 46 V CA -1.142 61.165 62.300 0.012 0.000 0.955 46 V CB 1.044 32.872 31.823 0.008 0.000 0.988 46 V HN 0.767 nan 8.190 nan 0.000 0.471 47 P HA 0.355 nan 4.420 nan 0.000 0.286 47 P C -1.009 176.296 177.300 0.009 0.000 1.269 47 P CA -0.257 62.850 63.100 0.011 0.000 0.787 47 P CB 1.198 32.904 31.700 0.010 0.000 0.920 48 L N 5.536 126.766 121.223 0.011 0.000 2.433 48 L HA 0.342 4.682 4.340 0.000 0.000 0.256 48 L C -2.450 174.428 176.870 0.013 0.000 1.063 48 L CA -2.349 52.496 54.840 0.009 0.000 0.922 48 L CB 1.781 43.845 42.059 0.009 0.000 1.238 48 L HN 0.086 nan 8.230 nan 0.000 0.466 49 P HA 0.132 nan 4.420 nan 0.000 0.263 49 P C -0.640 176.669 177.300 0.015 0.000 1.195 49 P CA 0.537 63.645 63.100 0.013 0.000 0.762 49 P CB 0.864 32.571 31.700 0.011 0.000 0.799 50 T N 1.530 116.096 114.554 0.019 0.000 2.885 50 T HA 0.284 4.634 4.350 0.000 0.000 0.322 50 T C -1.518 173.199 174.700 0.028 0.000 1.387 50 T CA -0.518 61.596 62.100 0.023 0.000 1.041 50 T CB 1.423 70.306 68.868 0.026 0.000 1.287 50 T HN 0.225 nan 8.240 nan 0.000 0.491 51 D N 1.914 122.334 120.400 0.032 0.000 2.438 51 D HA 0.300 4.940 4.640 0.000 0.000 0.257 51 D C 0.799 177.133 176.300 0.055 0.000 1.148 51 D CA -0.540 53.482 54.000 0.038 0.000 0.902 51 D CB 0.553 41.373 40.800 0.032 0.000 1.062 51 D HN 0.418 nan 8.370 nan 0.000 0.518 52 L N 2.200 123.461 121.223 0.062 0.000 2.633 52 L HA -0.008 4.332 4.340 0.000 0.000 0.235 52 L C 1.677 178.637 176.870 0.151 0.000 1.163 52 L CA 0.721 55.612 54.840 0.085 0.000 0.859 52 L CB 0.084 42.187 42.059 0.073 0.000 0.973 52 L HN 0.368 nan 8.230 nan 0.000 0.451 53 E N -0.549 119.734 120.200 0.138 0.000 2.478 53 E HA -0.108 4.242 4.350 0.000 0.000 0.194 53 E C 1.563 178.244 176.600 0.134 0.000 1.045 53 E CA 0.297 56.814 56.400 0.196 0.000 0.868 53 E CB 0.490 30.253 29.700 0.105 0.000 0.885 53 E HN 0.367 nan 8.360 nan 0.000 0.505 54 K N 0.209 120.671 120.400 0.103 0.000 2.494 54 K HA 0.030 4.350 4.320 0.000 0.000 0.201 54 K C -0.160 176.476 176.600 0.061 0.000 1.338 54 K CA -0.039 56.278 56.287 0.050 0.000 0.935 54 K CB 0.686 33.204 32.500 0.030 0.000 1.514 54 K HN -0.114 nan 8.250 nan 0.000 0.490 55 D N 2.184 122.623 120.400 0.066 0.000 2.372 55 D HA -0.023 4.617 4.640 0.000 0.000 0.243 55 D C -0.560 175.782 176.300 0.070 0.000 1.121 55 D CA 0.152 54.184 54.000 0.054 0.000 0.898 55 D CB 1.022 41.846 40.800 0.040 0.000 1.202 55 D HN 0.154 nan 8.370 nan 0.000 0.428 56 D N 1.308 121.739 120.400 0.052 0.000 2.412 56 D HA 0.038 4.678 4.640 0.000 0.000 0.257 56 D C -1.626 174.693 176.300 0.032 0.000 1.217 56 D CA -1.279 52.753 54.000 0.052 0.000 0.897 56 D CB 1.054 41.875 40.800 0.035 0.000 1.132 56 D HN -0.023 nan 8.370 nan 0.000 0.493 57 P HA -0.207 nan 4.420 nan 0.000 0.216 57 P C 0.838 178.123 177.300 -0.024 0.000 1.153 57 P CA 1.856 64.944 63.100 -0.020 0.000 0.858 57 P CB 0.032 31.695 31.700 -0.062 0.000 0.789 58 K N -1.205 119.183 120.400 -0.021 0.000 2.283 58 K HA 0.022 4.342 4.320 0.000 0.000 0.202 58 K C 2.256 178.854 176.600 -0.003 0.000 1.048 58 K CA 1.532 57.809 56.287 -0.017 0.000 0.948 58 K CB -1.305 31.183 32.500 -0.021 0.000 0.742 58 K HN 0.075 nan 8.250 nan 0.000 0.458 59 G N 1.899 110.700 108.800 0.001 0.000 2.408 59 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 59 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 59 G C 1.433 176.331 174.900 -0.003 0.000 1.150 59 G CA 0.463 45.565 45.100 0.002 0.000 0.776 59 G HN 0.226 nan 8.290 nan 0.000 0.542 60 L N 0.840 122.061 121.223 -0.003 0.000 2.056 60 L HA 0.060 4.400 4.340 0.000 0.000 0.207 60 L C 2.875 179.735 176.870 -0.016 0.000 1.078 60 L CA 1.325 56.161 54.840 -0.005 0.000 0.749 60 L CB -0.545 41.514 42.059 -0.001 0.000 0.901 60 L HN 0.062 nan 8.230 nan 0.000 0.433 61 V N 0.122 120.026 119.914 -0.017 0.000 2.332 61 V HA -0.340 3.780 4.120 0.000 0.000 0.248 61 V C 2.676 178.738 176.094 -0.054 0.000 1.055 61 V CA 2.200 64.485 62.300 -0.025 0.000 1.038 61 V CB -0.740 31.086 31.823 0.004 0.000 0.651 61 V HN 0.552 nan 8.190 nan 0.000 0.450 62 K N -0.059 120.323 120.400 -0.031 0.000 2.057 62 K HA -0.195 4.125 4.320 0.000 0.000 0.207 62 K C 2.377 178.938 176.600 -0.065 0.000 1.049 62 K CA 1.494 57.751 56.287 -0.050 0.000 0.931 62 K CB -0.122 32.370 32.500 -0.014 0.000 0.714 62 K HN 0.351 nan 8.250 nan 0.000 0.440 63 R N -0.117 120.358 120.500 -0.042 0.000 2.081 63 R HA -0.096 4.244 4.340 0.000 0.000 0.235 63 R C 2.385 178.655 176.300 -0.049 0.000 1.131 63 R CA 1.304 57.381 56.100 -0.037 0.000 0.960 63 R CB -0.313 29.975 30.300 -0.020 0.000 0.856 63 R HN 0.255 nan 8.270 nan 0.000 0.436 64 A N 1.141 123.928 122.820 -0.055 0.000 1.873 64 A HA -0.148 4.172 4.320 0.000 0.000 0.215 64 A C 2.083 179.607 177.584 -0.099 0.000 1.186 64 A CA 0.985 52.986 52.037 -0.060 0.000 0.616 64 A CB -0.513 18.458 19.000 -0.049 0.000 0.823 64 A HN 0.244 nan 8.150 nan 0.000 0.442 65 L N 0.335 121.464 121.223 -0.157 0.000 2.013 65 L HA -0.221 4.119 4.340 0.000 0.000 0.212 65 L C 2.256 179.031 176.870 -0.159 0.000 1.073 65 L CA 2.635 57.335 54.840 -0.234 0.000 0.753 65 L CB -0.584 41.236 42.059 -0.398 0.000 0.890 65 L HN 0.552 nan 8.230 nan 0.000 0.432 66 E N -0.627 119.503 120.200 -0.117 0.000 2.106 66 E HA -0.155 4.195 4.350 0.000 0.000 0.192 66 E C 2.130 178.695 176.600 -0.060 0.000 0.984 66 E CA 0.991 57.343 56.400 -0.079 0.000 0.806 66 E CB -0.322 29.343 29.700 -0.059 0.000 0.750 66 E HN 0.659 nan 8.360 nan 0.000 0.458 67 A N 0.993 123.781 122.820 -0.053 0.000 1.968 67 A HA -0.059 4.261 4.320 0.000 0.000 0.217 67 A C 2.071 179.633 177.584 -0.035 0.000 1.169 67 A CA 0.871 52.887 52.037 -0.036 0.000 0.638 67 A CB -0.246 18.739 19.000 -0.026 0.000 0.812 67 A HN 0.118 nan 8.150 nan 0.000 0.446 68 L N -1.741 119.453 121.223 -0.049 0.000 2.554 68 L HA 0.260 4.600 4.340 0.000 0.000 0.225 68 L C 1.533 178.370 176.870 -0.054 0.000 1.104 68 L CA 0.494 55.308 54.840 -0.043 0.000 0.866 68 L CB -0.054 41.979 42.059 -0.044 0.000 1.047 68 L HN 0.524 nan 8.230 nan 0.000 0.468 69 G N 0.469 109.226 108.800 -0.073 0.000 2.182 69 G HA2 -0.011 3.949 3.960 0.000 0.000 0.248 69 G HA3 -0.011 3.949 3.960 0.000 0.000 0.248 69 G C 0.403 175.242 174.900 -0.102 0.000 1.042 69 G CA 0.084 45.139 45.100 -0.074 0.000 0.775 69 G HN 0.795 nan 8.290 nan 0.000 0.501 70 G N -1.946 106.758 108.800 -0.160 0.000 2.368 70 G HA2 0.558 4.518 3.960 0.000 0.000 0.302 70 G HA3 0.558 4.518 3.960 0.000 0.000 0.302 70 G C -1.739 172.978 174.900 -0.305 0.000 1.329 70 G CA -0.042 44.910 45.100 -0.248 0.000 0.935 70 G HN 1.686 nan 8.290 nan 0.000 0.590 71 L N 0.049 121.009 121.223 -0.439 0.000 2.639 71 L HA 0.723 5.063 4.340 0.000 0.000 0.264 71 L C 0.166 176.813 176.870 -0.371 0.000 0.948 71 L CA -0.589 54.060 54.840 -0.319 0.000 0.912 71 L CB 1.578 43.508 42.059 -0.216 0.000 1.294 71 L HN 0.797 nan 8.230 nan 0.000 0.412 72 H N 3.342 122.437 119.070 0.041 0.000 2.927 72 H HA 0.454 5.010 4.556 0.000 0.000 0.255 72 H C -0.441 174.977 175.328 0.149 0.000 0.974 72 H CA 0.400 56.537 56.048 0.148 0.000 1.199 72 H CB 1.391 31.282 29.762 0.214 0.000 1.447 72 H HN 0.260 nan 8.280 nan 0.000 0.467 73 V N 2.413 122.456 119.914 0.216 0.000 2.656 73 V HA 0.284 4.404 4.120 0.000 0.000 0.307 73 V C -0.910 175.236 176.094 0.086 0.000 1.051 73 V CA -0.863 61.535 62.300 0.163 0.000 0.893 73 V CB 2.877 34.858 31.823 0.264 0.000 0.999 73 V HN 0.029 nan 8.190 nan 0.000 0.426 74 L N 5.758 127.002 121.223 0.036 0.000 2.376 74 L HA 0.821 5.161 4.340 0.000 0.000 0.275 74 L C -1.049 175.826 176.870 0.007 0.000 0.987 74 L CA -0.138 54.712 54.840 0.018 0.000 0.828 74 L CB 1.962 44.013 42.059 -0.014 0.000 1.249 74 L HN 0.436 nan 8.230 nan 0.000 0.409 75 V N 4.467 124.416 119.914 0.058 0.000 2.443 75 V HA 0.336 4.456 4.120 0.000 0.000 0.293 75 V C -1.061 175.126 176.094 0.156 0.000 1.021 75 V CA -0.583 61.763 62.300 0.076 0.000 0.848 75 V CB 1.274 33.138 31.823 0.069 0.000 0.998 75 V HN 0.795 nan 8.190 nan 0.000 0.424 76 H N 4.405 123.525 119.070 0.083 0.000 2.746 76 H HA 0.656 5.212 4.556 0.000 0.000 0.269 76 H C 0.435 175.816 175.328 0.089 0.000 1.248 76 H CA -0.115 55.996 56.048 0.105 0.000 1.258 76 H CB 1.274 31.154 29.762 0.196 0.000 1.441 76 H HN 0.686 nan 8.280 nan 0.000 0.508 77 A N 3.966 126.728 122.820 -0.097 0.000 2.503 77 A HA 0.561 4.881 4.320 0.000 0.000 0.263 77 A C 0.997 178.467 177.584 -0.190 0.000 1.258 77 A CA 0.172 52.131 52.037 -0.129 0.000 0.936 77 A CB -0.226 18.762 19.000 -0.020 0.000 1.070 77 A HN 0.737 nan 8.150 nan 0.000 0.522 78 A N 0.304 122.929 122.820 -0.327 0.000 2.498 78 A HA 0.587 4.907 4.320 0.000 0.000 0.239 78 A C 0.521 177.933 177.584 -0.286 0.000 1.068 78 A CA 0.685 52.589 52.037 -0.222 0.000 0.766 78 A CB -0.014 18.914 19.000 -0.120 0.000 1.003 78 A HN 1.533 nan 8.150 nan 0.000 0.497 79 A N 1.047 123.777 122.820 -0.149 0.000 2.515 79 A HA 0.859 5.179 4.320 0.000 0.000 0.296 79 A C -0.659 176.903 177.584 -0.037 0.000 1.094 79 A CA -0.234 51.750 52.037 -0.089 0.000 0.718 79 A CB 1.713 20.760 19.000 0.080 0.000 1.307 79 A HN 2.302 nan 8.150 nan 0.000 0.408 80 V N 0.712 120.679 119.914 0.088 0.000 3.174 80 V HA 0.707 4.827 4.120 0.000 0.000 0.280 80 V C -2.195 174.060 176.094 0.268 0.000 1.554 80 V CA -0.428 61.942 62.300 0.116 0.000 1.016 80 V CB 2.460 34.312 31.823 0.047 0.000 1.197 80 V HN 1.452 nan 8.190 nan 0.000 0.453 81 N N 2.155 120.946 118.700 0.152 0.000 2.745 81 N HA 0.631 5.371 4.740 0.000 0.000 0.256 81 N C -2.073 173.481 175.510 0.074 0.000 1.268 81 N CA -0.156 52.974 53.050 0.134 0.000 0.887 81 N CB 2.400 40.892 38.487 0.010 0.000 1.575 81 N HN 0.514 nan 8.380 nan 0.000 0.496 82 V N 3.038 122.999 119.914 0.078 0.000 2.325 82 V HA 0.463 4.583 4.120 0.000 0.000 0.280 82 V C -0.087 176.043 176.094 0.060 0.000 1.016 82 V CA -0.603 61.737 62.300 0.067 0.000 0.818 82 V CB 0.957 32.832 31.823 0.085 0.000 1.019 82 V HN 0.520 nan 8.190 nan 0.000 0.434 83 R N 4.455 124.976 120.500 0.036 0.000 2.612 83 R HA 0.483 4.823 4.340 0.000 0.000 0.273 83 R C -0.458 175.869 176.300 0.045 0.000 1.376 83 R CA -0.107 56.012 56.100 0.030 0.000 1.171 83 R CB 0.342 30.647 30.300 0.008 0.000 1.151 83 R HN 0.566 nan 8.270 nan 0.000 0.560 84 K N 2.450 122.888 120.400 0.063 0.000 2.523 84 K HA 0.361 4.681 4.320 0.000 0.000 0.257 84 K C -2.655 173.990 176.600 0.076 0.000 0.932 84 K CA -1.994 54.332 56.287 0.064 0.000 0.812 84 K CB 2.892 35.433 32.500 0.068 0.000 1.326 84 K HN 0.171 nan 8.250 nan 0.000 0.433 85 P HA -0.011 nan 4.420 nan 0.000 0.272 85 P C 0.171 177.510 177.300 0.066 0.000 1.240 85 P CA -0.021 63.117 63.100 0.063 0.000 0.791 85 P CB 0.867 32.596 31.700 0.047 0.000 0.978 86 A N 2.171 125.028 122.820 0.061 0.000 1.917 86 A HA -0.178 4.142 4.320 0.000 0.000 0.219 86 A C 2.255 179.846 177.584 0.012 0.000 1.182 86 A CA 1.656 53.716 52.037 0.038 0.000 0.633 86 A CB -1.521 17.486 19.000 0.011 0.000 0.819 86 A HN 0.562 nan 8.150 nan 0.000 0.448 87 L N -1.266 119.964 121.223 0.012 0.000 2.376 87 L HA -0.113 4.227 4.340 0.000 0.000 0.219 87 L C 2.119 178.998 176.870 0.014 0.000 1.133 87 L CA 1.153 55.995 54.840 0.004 0.000 0.816 87 L CB -0.333 41.728 42.059 0.005 0.000 0.933 87 L HN 0.491 nan 8.230 nan 0.000 0.449 88 E N -0.635 119.582 120.200 0.028 0.000 2.431 88 E HA 0.057 4.407 4.350 0.000 0.000 0.200 88 E C 0.203 176.832 176.600 0.049 0.000 0.995 88 E CA -0.345 56.076 56.400 0.035 0.000 0.915 88 E CB 0.566 30.289 29.700 0.037 0.000 0.930 88 E HN 0.105 nan 8.360 nan 0.000 0.496 89 L N 2.179 123.439 121.223 0.062 0.000 2.410 89 L HA 0.067 4.407 4.340 0.000 0.000 0.273 89 L C 0.252 177.177 176.870 0.091 0.000 1.152 89 L CA 0.044 54.940 54.840 0.094 0.000 0.855 89 L CB 0.833 42.975 42.059 0.138 0.000 1.129 89 L HN -0.077 nan 8.230 nan 0.000 0.463 90 S N 3.583 119.349 115.700 0.109 0.000 2.652 90 S HA 0.138 4.608 4.470 0.000 0.000 0.270 90 S C 0.908 175.622 174.600 0.190 0.000 1.243 90 S CA -0.319 57.954 58.200 0.121 0.000 0.999 90 S CB 0.436 63.698 63.200 0.103 0.000 0.973 90 S HN 0.633 nan 8.310 nan 0.000 0.544 91 Y N 1.465 121.799 120.300 0.058 0.000 2.224 91 Y HA -0.071 4.479 4.550 0.000 0.000 0.289 91 Y C 1.993 178.000 175.900 0.179 0.000 1.146 91 Y CA 2.148 60.305 58.100 0.094 0.000 1.182 91 Y CB -0.653 37.833 38.460 0.043 0.000 0.983 91 Y HN 0.829 nan 8.280 nan 0.000 0.524 92 E N 0.353 120.602 120.200 0.082 0.000 2.077 92 E HA -0.186 4.164 4.350 0.000 0.000 0.193 92 E C 2.093 178.696 176.600 0.005 0.000 0.989 92 E CA 1.874 58.264 56.400 -0.018 0.000 0.800 92 E CB -0.186 29.537 29.700 0.038 0.000 0.746 92 E HN 0.628 nan 8.360 nan 0.000 0.452 93 E N -0.157 120.091 120.200 0.079 0.000 2.072 93 E HA -0.161 4.189 4.350 0.000 0.000 0.191 93 E C 1.792 178.477 176.600 0.140 0.000 0.985 93 E CA 0.769 57.228 56.400 0.099 0.000 0.801 93 E CB -0.321 29.448 29.700 0.114 0.000 0.750 93 E HN 0.425 nan 8.360 nan 0.000 0.452 94 W N 2.156 123.440 121.300 -0.027 0.000 2.335 94 W HA -0.195 4.465 4.660 0.000 0.000 0.311 94 W C 1.548 178.025 176.519 -0.069 0.000 1.213 94 W CA 1.127 58.460 57.345 -0.021 0.000 1.274 94 W CB -0.124 29.345 29.460 0.015 0.000 1.148 94 W HN -0.041 nan 8.180 nan 0.000 0.498 95 R N 0.605 121.081 120.500 -0.040 0.000 2.115 95 R HA -0.142 4.198 4.340 0.000 0.000 0.230 95 R C 2.334 178.582 176.300 -0.086 0.000 1.111 95 R CA 1.488 57.475 56.100 -0.188 0.000 0.976 95 R CB -1.117 28.985 30.300 -0.330 0.000 0.870 95 R HN 0.360 nan 8.270 nan 0.000 0.445 96 R N 0.612 121.091 120.500 -0.035 0.000 2.091 96 R HA -0.098 4.242 4.340 0.000 0.000 0.238 96 R C 1.999 178.339 176.300 0.067 0.000 1.136 96 R CA 1.578 57.696 56.100 0.031 0.000 0.959 96 R CB -0.094 30.227 30.300 0.035 0.000 0.856 96 R HN 0.007 nan 8.270 nan 0.000 0.437 97 V N 1.096 121.026 119.914 0.027 0.000 2.307 97 V HA -0.225 3.895 4.120 0.000 0.000 0.245 97 V C 2.280 178.386 176.094 0.020 0.000 1.045 97 V CA 1.372 63.720 62.300 0.080 0.000 1.024 97 V CB -0.423 31.418 31.823 0.031 0.000 0.651 97 V HN 0.236 nan 8.190 nan 0.000 0.449 98 L N -1.080 120.021 121.223 -0.204 0.000 2.083 98 L HA -0.170 4.170 4.340 0.000 0.000 0.209 98 L C 2.294 179.109 176.870 -0.092 0.000 1.083 98 L CA 1.915 56.603 54.840 -0.252 0.000 0.752 98 L CB -1.084 40.691 42.059 -0.474 0.000 0.899 98 L HN 0.445 nan 8.230 nan 0.000 0.433 99 Y N -0.389 119.840 120.300 -0.119 0.000 2.114 99 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 99 Y C 2.426 178.308 175.900 -0.030 0.000 1.143 99 Y CA 1.768 59.829 58.100 -0.065 0.000 1.135 99 Y CB -0.352 38.074 38.460 -0.056 0.000 0.980 99 Y HN 0.126 nan 8.280 nan 0.000 0.499 100 L N -0.466 120.702 121.223 -0.092 0.000 2.093 100 L HA -0.191 4.149 4.340 0.000 0.000 0.208 100 L C 2.303 179.078 176.870 -0.159 0.000 1.085 100 L CA 1.963 56.693 54.840 -0.183 0.000 0.755 100 L CB -0.904 41.080 42.059 -0.125 0.000 0.904 100 L HN 0.333 nan 8.230 nan 0.000 0.435 101 H N -1.900 117.124 119.070 -0.077 0.000 2.384 101 H HA 0.038 4.594 4.556 0.000 0.000 0.300 101 H C 1.871 177.126 175.328 -0.122 0.000 1.057 101 H CA 1.763 57.756 56.048 -0.093 0.000 1.370 101 H CB 0.416 30.055 29.762 -0.206 0.000 1.417 101 H HN 0.315 nan 8.280 nan 0.000 0.527 102 L N 0.571 121.756 121.223 -0.064 0.000 2.356 102 L HA 0.073 4.413 4.340 0.000 0.000 0.193 102 L C 1.605 178.373 176.870 -0.169 0.000 1.087 102 L CA 1.165 55.907 54.840 -0.162 0.000 0.817 102 L CB -0.295 41.649 42.059 -0.191 0.000 1.035 102 L HN -0.131 nan 8.230 nan 0.000 0.482 103 D N -0.347 119.941 120.400 -0.187 0.000 2.104 103 D HA -0.168 4.472 4.640 0.000 0.000 0.194 103 D C 2.279 178.450 176.300 -0.214 0.000 0.994 103 D CA 1.727 55.638 54.000 -0.148 0.000 0.830 103 D CB -0.290 40.425 40.800 -0.141 0.000 0.959 103 D HN 0.214 nan 8.370 nan 0.000 0.452 104 V N 1.024 120.662 119.914 -0.460 0.000 2.490 104 V HA -0.212 3.908 4.120 0.000 0.000 0.250 104 V C 2.405 178.255 176.094 -0.407 0.000 1.061 104 V CA 1.600 63.631 62.300 -0.449 0.000 1.064 104 V CB -0.728 30.810 31.823 -0.476 0.000 0.670 104 V HN 0.194 nan 8.190 nan 0.000 0.461 105 A N -0.083 122.530 122.820 -0.344 0.000 1.877 105 A HA -0.243 4.077 4.320 0.000 0.000 0.216 105 A C 2.105 179.664 177.584 -0.042 0.000 1.186 105 A CA 2.060 53.951 52.037 -0.243 0.000 0.620 105 A CB -0.705 18.098 19.000 -0.328 0.000 0.822 105 A HN 0.537 nan 8.150 nan 0.000 0.443 106 F N 0.749 120.588 119.950 -0.185 0.000 2.075 106 F HA -0.137 4.390 4.527 0.000 0.000 0.297 106 F C 1.874 177.680 175.800 0.010 0.000 1.113 106 F CA 1.790 59.751 58.000 -0.065 0.000 1.218 106 F CB -0.471 38.469 39.000 -0.100 0.000 0.984 106 F HN 0.133 nan 8.300 nan 0.000 0.472 107 L N -0.200 120.855 121.223 -0.281 0.000 2.083 107 L HA -0.230 4.110 4.340 0.000 0.000 0.209 107 L C 2.560 179.287 176.870 -0.240 0.000 1.083 107 L CA 1.141 55.776 54.840 -0.343 0.000 0.752 107 L CB -0.793 41.187 42.059 -0.132 0.000 0.899 107 L HN 0.252 nan 8.230 nan 0.000 0.433 108 L N -0.512 120.608 121.223 -0.171 0.000 2.027 108 L HA -0.174 4.166 4.340 0.000 0.000 0.206 108 L C 2.890 179.730 176.870 -0.049 0.000 1.074 108 L CA 1.162 55.937 54.840 -0.110 0.000 0.745 108 L CB -0.671 41.306 42.059 -0.136 0.000 0.898 108 L HN 0.234 nan 8.230 nan 0.000 0.433 109 A N -0.580 122.264 122.820 0.039 0.000 1.902 109 A HA -0.281 4.039 4.320 0.000 0.000 0.217 109 A C 2.254 179.889 177.584 0.086 0.000 1.181 109 A CA 1.789 53.926 52.037 0.168 0.000 0.623 109 A CB -0.619 18.661 19.000 0.467 0.000 0.818 109 A HN 0.490 nan 8.150 nan 0.000 0.443 110 Q N -0.544 119.232 119.800 -0.040 0.000 2.135 110 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 110 Q C 2.110 177.996 176.000 -0.190 0.000 0.981 110 Q CA 1.702 57.429 55.803 -0.127 0.000 0.856 110 Q CB -0.306 28.155 28.738 -0.461 0.000 0.902 110 Q HN 0.612 nan 8.270 nan 0.000 0.425 111 A N 0.218 122.938 122.820 -0.167 0.000 1.930 111 A HA 0.065 4.385 4.320 0.000 0.000 0.215 111 A C 2.150 179.669 177.584 -0.108 0.000 1.176 111 A CA 1.258 53.218 52.037 -0.128 0.000 0.632 111 A CB -0.561 18.397 19.000 -0.071 0.000 0.819 111 A HN 0.517 nan 8.150 nan 0.000 0.445 112 A N -0.204 122.564 122.820 -0.087 0.000 1.970 112 A HA 0.337 4.657 4.320 0.000 0.000 0.216 112 A C 2.425 179.899 177.584 -0.184 0.000 1.170 112 A CA 1.477 53.497 52.037 -0.027 0.000 0.645 112 A CB -0.874 18.107 19.000 -0.032 0.000 0.816 112 A HN 0.949 nan 8.150 nan 0.000 0.447 113 A N 0.851 123.419 122.820 -0.419 0.000 1.903 113 A HA -0.137 4.183 4.320 0.000 0.000 0.219 113 A C 0.222 177.478 177.584 -0.548 0.000 1.191 113 A CA 2.166 53.770 52.037 -0.723 0.000 0.638 113 A CB -1.818 16.251 19.000 -1.552 0.000 0.823 113 A HN 0.448 nan 8.150 nan 0.000 0.451 114 P HA -0.137 nan 4.420 nan 0.000 0.218 114 P C 0.687 177.776 177.300 -0.352 0.000 1.148 114 P CA 1.627 64.459 63.100 -0.446 0.000 0.822 114 P CB -0.223 31.175 31.700 -0.504 0.000 0.784 115 H N -2.253 116.706 119.070 -0.185 0.000 2.436 115 H HA 0.095 4.651 4.556 0.000 0.000 0.294 115 H C 1.961 177.202 175.328 -0.144 0.000 1.048 115 H CA 0.907 56.862 56.048 -0.154 0.000 1.353 115 H CB -0.464 29.203 29.762 -0.159 0.000 1.414 115 H HN 0.067 nan 8.280 nan 0.000 0.536 116 M N 0.204 119.780 119.600 -0.039 0.000 2.156 116 M HA -0.061 4.419 4.480 0.000 0.000 0.264 116 M C 2.681 178.975 176.300 -0.010 0.000 1.067 116 M CA 1.205 56.498 55.300 -0.012 0.000 1.131 116 M CB -0.011 32.549 32.600 -0.068 0.000 1.368 116 M HN 0.372 nan 8.290 nan 0.000 0.416 117 A N 0.139 122.894 122.820 -0.107 0.000 1.933 117 A HA -0.215 4.105 4.320 0.000 0.000 0.218 117 A C 2.001 179.566 177.584 -0.031 0.000 1.175 117 A CA 1.942 53.925 52.037 -0.090 0.000 0.628 117 A CB -0.774 18.125 19.000 -0.168 0.000 0.814 117 A HN 0.572 nan 8.150 nan 0.000 0.444 118 E N -0.280 119.900 120.200 -0.032 0.000 2.153 118 E HA -0.085 4.265 4.350 0.000 0.000 0.194 118 E C 1.867 178.490 176.600 0.038 0.000 0.988 118 E CA 0.884 57.282 56.400 -0.003 0.000 0.811 118 E CB -0.184 29.515 29.700 -0.002 0.000 0.746 118 E HN 0.559 nan 8.360 nan 0.000 0.466 119 A N -0.089 122.777 122.820 0.077 0.000 2.169 119 A HA 0.208 4.528 4.320 0.000 0.000 0.212 119 A C 1.808 179.496 177.584 0.174 0.000 1.153 119 A CA 0.938 53.069 52.037 0.157 0.000 0.756 119 A CB -0.342 18.839 19.000 0.303 0.000 0.813 119 A HN 0.450 nan 8.150 nan 0.000 0.471 120 G N -3.171 105.711 108.800 0.137 0.000 2.153 120 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 120 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 120 G C -0.206 174.835 174.900 0.235 0.000 0.994 120 G CA 0.606 45.787 45.100 0.135 0.000 0.698 120 G HN 1.086 nan 8.290 nan 0.000 0.521 121 W N -0.712 120.610 121.300 0.037 0.000 3.624 121 W HA 0.533 5.193 4.660 -0.000 0.000 0.312 121 W C -0.073 176.485 176.519 0.064 0.000 1.203 121 W CA 0.120 57.484 57.345 0.032 0.000 1.225 121 W CB 1.277 30.729 29.460 -0.013 0.000 1.321 121 W HN 0.784 nan 8.180 nan 0.000 0.506 122 G N 4.092 112.674 108.800 -0.363 0.000 2.720 122 G HA2 0.723 4.683 3.960 0.000 0.000 0.295 122 G HA3 0.723 4.683 3.960 0.000 0.000 0.295 122 G C -2.038 172.532 174.900 -0.550 0.000 1.437 122 G CA -1.076 43.861 45.100 -0.272 0.000 0.886 122 G HN 0.242 nan 8.290 nan 0.000 0.509 123 R N 0.342 120.651 120.500 -0.319 0.000 2.514 123 R HA 0.572 4.912 4.340 0.000 0.000 0.296 123 R C -1.375 174.846 176.300 -0.131 0.000 1.012 123 R CA -0.672 55.274 56.100 -0.257 0.000 0.897 123 R CB 1.943 32.121 30.300 -0.204 0.000 1.184 123 R HN 0.376 nan 8.270 nan 0.000 0.440 124 V N 4.389 124.204 119.914 -0.165 0.000 2.448 124 V HA 0.445 4.565 4.120 0.000 0.000 0.295 124 V C -0.704 175.180 176.094 -0.350 0.000 1.025 124 V CA -0.866 61.279 62.300 -0.259 0.000 0.859 124 V CB 1.982 33.628 31.823 -0.295 0.000 0.988 124 V HN 0.491 nan 8.190 nan 0.000 0.431 125 L N 6.272 127.302 121.223 -0.322 0.000 2.372 125 L HA 0.683 5.023 4.340 0.000 0.000 0.273 125 L C -1.000 175.763 176.870 -0.179 0.000 0.989 125 L CA 0.101 54.811 54.840 -0.217 0.000 0.841 125 L CB 0.975 42.998 42.059 -0.060 0.000 1.225 125 L HN 0.392 nan 8.230 nan 0.000 0.414 126 F N 4.936 124.916 119.950 0.050 0.000 2.378 126 F HA 0.511 5.038 4.527 0.000 0.000 0.325 126 F C 0.360 176.173 175.800 0.022 0.000 1.097 126 F CA -0.769 57.263 58.000 0.054 0.000 1.079 126 F CB 1.018 40.039 39.000 0.035 0.000 1.240 126 F HN 0.156 nan 8.300 nan 0.000 0.519 127 I N 2.007 122.709 120.570 0.221 0.000 2.330 127 I HA 0.331 4.501 4.170 0.000 0.000 0.289 127 I C 0.628 176.762 176.117 0.028 0.000 1.001 127 I CA -0.210 61.145 61.300 0.091 0.000 1.193 127 I CB 0.434 38.463 38.000 0.049 0.000 1.345 127 I HN 0.646 nan 8.210 nan 0.000 0.461 128 G N 4.281 113.083 108.800 0.004 0.000 2.829 128 G HA2 0.595 4.555 3.960 0.000 0.000 0.173 128 G HA3 0.595 4.555 3.960 0.000 0.000 0.173 128 G C -0.361 174.489 174.900 -0.084 0.000 1.476 128 G CA -0.138 44.916 45.100 -0.076 0.000 1.072 128 G HN 0.593 nan 8.290 nan 0.000 0.577 129 S N -3.254 112.395 115.700 -0.085 0.000 2.643 129 S HA 0.184 4.654 4.470 0.000 0.000 0.266 129 S C 0.865 175.454 174.600 -0.020 0.000 1.130 129 S CA 0.351 58.513 58.200 -0.063 0.000 0.817 129 S CB 0.790 63.974 63.200 -0.027 0.000 1.107 129 S HN 1.431 nan 8.310 nan 0.000 0.471 130 V N 0.747 120.617 119.914 -0.072 0.000 2.913 130 V HA 0.083 4.203 4.120 0.000 0.000 0.260 130 V C 2.029 178.197 176.094 0.123 0.000 1.098 130 V CA 2.229 64.562 62.300 0.055 0.000 1.121 130 V CB -1.911 29.817 31.823 -0.158 0.000 0.714 130 V HN 1.085 nan 8.190 nan 0.000 0.487 131 T N -3.780 110.789 114.554 0.026 0.000 3.160 131 T HA -0.020 4.330 4.350 0.000 0.000 0.257 131 T C 1.459 176.103 174.700 -0.094 0.000 1.147 131 T CA 1.108 63.224 62.100 0.027 0.000 1.064 131 T CB -0.550 68.366 68.868 0.079 0.000 0.949 131 T HN 0.487 nan 8.240 nan 0.000 0.526 132 T N 1.045 115.473 114.554 -0.211 0.000 3.023 132 T HA 0.213 4.563 4.350 0.000 0.000 0.266 132 T C 0.504 174.785 174.700 -0.699 0.000 1.093 132 T CA 0.664 62.452 62.100 -0.520 0.000 1.129 132 T CB -0.256 68.160 68.868 -0.753 0.000 0.899 132 T HN 0.548 nan 8.240 nan 0.000 0.491 133 F N 0.845 120.800 119.950 0.008 0.000 2.784 133 F HA 0.294 4.821 4.527 0.000 0.000 0.323 133 F C 1.288 177.115 175.800 0.046 0.000 1.085 133 F CA -0.473 57.542 58.000 0.025 0.000 1.196 133 F CB 0.370 39.391 39.000 0.034 0.000 1.053 133 F HN 0.048 nan 8.300 nan 0.000 0.578 134 T N -3.194 111.479 114.554 0.199 0.000 2.716 134 T HA 0.721 5.071 4.350 0.000 0.000 0.286 134 T C 0.426 175.199 174.700 0.121 0.000 1.052 134 T CA -0.231 61.971 62.100 0.170 0.000 1.024 134 T CB 1.597 70.606 68.868 0.235 0.000 1.349 134 T HN -0.134 nan 8.240 nan 0.000 0.525 135 A N -1.005 121.889 122.820 0.123 0.000 2.379 135 A HA 0.660 4.980 4.320 0.000 0.000 0.236 135 A C 1.740 179.396 177.584 0.120 0.000 1.272 135 A CA 0.498 52.599 52.037 0.105 0.000 0.886 135 A CB -1.303 17.752 19.000 0.091 0.000 0.962 135 A HN 2.277 nan 8.150 nan 0.000 0.504 136 G N -2.004 106.885 108.800 0.148 0.000 2.176 136 G HA2 0.080 4.040 3.960 0.000 0.000 0.253 136 G HA3 0.080 4.040 3.960 0.000 0.000 0.253 136 G C 1.656 176.657 174.900 0.168 0.000 0.979 136 G CA 0.693 45.884 45.100 0.151 0.000 0.641 136 G HN 2.191 nan 8.290 nan 0.000 0.530 137 G N 0.642 109.542 108.800 0.167 0.000 2.565 137 G HA2 -0.182 3.778 3.960 0.000 0.000 0.295 137 G HA3 -0.182 3.778 3.960 0.000 0.000 0.295 137 G C -0.269 174.695 174.900 0.107 0.000 1.165 137 G CA 1.277 46.467 45.100 0.149 0.000 0.977 137 G HN 1.255 nan 8.290 nan 0.000 0.546 138 P HA 0.248 nan 4.420 nan 0.000 0.242 138 P C 0.196 177.538 177.300 0.070 0.000 1.197 138 P CA 0.868 64.012 63.100 0.074 0.000 0.765 138 P CB -0.008 31.731 31.700 0.065 0.000 0.936 139 V N 3.388 123.349 119.914 0.078 0.000 2.435 139 V HA 0.293 4.413 4.120 0.000 0.000 0.290 139 V C -2.155 173.976 176.094 0.062 0.000 1.030 139 V CA -1.964 60.376 62.300 0.065 0.000 0.881 139 V CB 1.757 33.618 31.823 0.063 0.000 0.983 139 V HN 0.002 nan 8.190 nan 0.000 0.445 140 P HA 0.348 nan 4.420 nan 0.000 0.266 140 P C -0.375 176.963 177.300 0.063 0.000 1.586 140 P CA 0.125 63.261 63.100 0.060 0.000 1.088 140 P CB 0.048 31.780 31.700 0.054 0.000 1.584 141 I N 1.552 122.168 120.570 0.077 0.000 2.948 141 I HA 0.333 4.503 4.170 0.000 0.000 0.308 141 I C -1.872 174.328 176.117 0.138 0.000 1.478 141 I CA -2.622 58.733 61.300 0.091 0.000 0.843 141 I CB 1.704 39.729 38.000 0.042 0.000 2.100 141 I HN -0.044 nan 8.210 nan 0.000 0.625 142 P HA -0.187 nan 4.420 nan 0.000 0.217 142 P C 1.600 179.047 177.300 0.244 0.000 1.150 142 P CA 2.049 65.269 63.100 0.200 0.000 0.832 142 P CB 0.493 32.321 31.700 0.213 0.000 0.787 143 A N -0.797 122.169 122.820 0.243 0.000 1.898 143 A HA -0.200 4.120 4.320 0.000 0.000 0.216 143 A C 2.405 179.922 177.584 -0.112 0.000 1.181 143 A CA 1.307 53.365 52.037 0.035 0.000 0.620 143 A CB -1.890 17.156 19.000 0.077 0.000 0.819 143 A HN 0.121 nan 8.150 nan 0.000 0.442 144 Y N 1.164 121.378 120.300 -0.143 0.000 2.145 144 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 144 Y C 2.750 178.514 175.900 -0.228 0.000 1.145 144 Y CA 2.356 60.309 58.100 -0.245 0.000 1.148 144 Y CB -0.631 37.721 38.460 -0.181 0.000 0.981 144 Y HN 0.317 nan 8.280 nan 0.000 0.507 145 T N -0.641 113.928 114.554 0.024 0.000 2.684 145 T HA -0.207 4.143 4.350 0.000 0.000 0.267 145 T C 1.768 176.387 174.700 -0.136 0.000 1.036 145 T CA 2.172 64.249 62.100 -0.038 0.000 1.148 145 T CB -0.651 68.249 68.868 0.052 0.000 0.863 145 T HN 0.408 nan 8.240 nan 0.000 0.436 146 T N 1.908 116.400 114.554 -0.103 0.000 2.708 146 T HA -0.046 4.304 4.350 0.000 0.000 0.266 146 T C 2.378 176.925 174.700 -0.254 0.000 1.037 146 T CA 1.236 63.261 62.100 -0.126 0.000 1.146 146 T CB -0.573 68.251 68.868 -0.073 0.000 0.865 146 T HN 0.437 nan 8.240 nan 0.000 0.435 147 A N 1.740 124.339 122.820 -0.369 0.000 1.902 147 A HA -0.106 4.214 4.320 0.000 0.000 0.217 147 A C 2.267 179.606 177.584 -0.408 0.000 1.181 147 A CA 1.252 53.048 52.037 -0.401 0.000 0.623 147 A CB -0.288 18.435 19.000 -0.462 0.000 0.818 147 A HN 0.200 nan 8.150 nan 0.000 0.443 148 K N -0.358 119.735 120.400 -0.512 0.000 2.288 148 K HA -0.030 4.290 4.320 0.000 0.000 0.201 148 K C 1.822 178.212 176.600 -0.349 0.000 1.048 148 K CA 1.543 57.550 56.287 -0.467 0.000 0.956 148 K CB -0.739 31.419 32.500 -0.570 0.000 0.746 148 K HN 0.524 nan 8.250 nan 0.000 0.461 149 T N 0.799 115.171 114.554 -0.303 0.000 2.978 149 T HA 0.044 4.394 4.350 0.000 0.000 0.262 149 T C 1.924 176.487 174.700 -0.229 0.000 1.063 149 T CA 0.923 62.860 62.100 -0.272 0.000 1.140 149 T CB 0.005 68.753 68.868 -0.199 0.000 0.886 149 T HN 0.235 nan 8.240 nan 0.000 0.470 150 A N 1.604 124.292 122.820 -0.220 0.000 1.933 150 A HA 0.020 4.340 4.320 0.000 0.000 0.218 150 A C 2.209 179.661 177.584 -0.219 0.000 1.175 150 A CA 1.111 53.030 52.037 -0.198 0.000 0.628 150 A CB -0.890 17.987 19.000 -0.205 0.000 0.814 150 A HN 0.472 nan 8.150 nan 0.000 0.444 151 L N -0.998 120.072 121.223 -0.255 0.000 2.191 151 L HA -0.177 4.163 4.340 0.000 0.000 0.212 151 L C 2.480 179.243 176.870 -0.178 0.000 1.103 151 L CA 0.853 55.528 54.840 -0.276 0.000 0.769 151 L CB -0.460 41.438 42.059 -0.268 0.000 0.908 151 L HN 0.467 nan 8.230 nan 0.000 0.438 152 L N 0.055 121.177 121.223 -0.168 0.000 2.056 152 L HA -0.047 4.293 4.340 0.000 0.000 0.207 152 L C 2.320 179.137 176.870 -0.088 0.000 1.078 152 L CA 2.075 56.845 54.840 -0.117 0.000 0.749 152 L CB -1.064 40.893 42.059 -0.171 0.000 0.901 152 L HN 0.100 nan 8.230 nan 0.000 0.433 153 G N -0.533 108.198 108.800 -0.114 0.000 2.402 153 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 153 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 153 G C 1.561 176.399 174.900 -0.104 0.000 1.162 153 G CA 0.851 45.891 45.100 -0.100 0.000 0.777 153 G HN 0.401 nan 8.290 nan 0.000 0.539 154 L N 1.032 122.174 121.223 -0.135 0.000 2.083 154 L HA 0.006 4.346 4.340 0.000 0.000 0.209 154 L C 2.864 179.714 176.870 -0.034 0.000 1.083 154 L CA 2.423 57.184 54.840 -0.132 0.000 0.752 154 L CB -0.914 40.999 42.059 -0.243 0.000 0.899 154 L HN 0.174 nan 8.230 nan 0.000 0.433 155 T N -0.441 114.129 114.554 0.028 0.000 2.708 155 T HA -0.190 4.160 4.350 0.000 0.000 0.266 155 T C 2.002 176.709 174.700 0.012 0.000 1.037 155 T CA 1.794 63.975 62.100 0.136 0.000 1.146 155 T CB -0.165 68.793 68.868 0.149 0.000 0.865 155 T HN 0.364 nan 8.240 nan 0.000 0.435 156 R N 0.870 121.354 120.500 -0.027 0.000 2.081 156 R HA 0.055 4.395 4.340 0.000 0.000 0.235 156 R C 2.837 179.080 176.300 -0.094 0.000 1.131 156 R CA 1.265 57.333 56.100 -0.053 0.000 0.960 156 R CB -0.489 29.782 30.300 -0.047 0.000 0.856 156 R HN 0.350 nan 8.270 nan 0.000 0.436 157 A N 1.250 124.003 122.820 -0.111 0.000 1.877 157 A HA -0.129 4.191 4.320 0.000 0.000 0.216 157 A C 2.167 179.591 177.584 -0.267 0.000 1.186 157 A CA 1.238 53.181 52.037 -0.157 0.000 0.620 157 A CB -0.559 18.354 19.000 -0.145 0.000 0.822 157 A HN 0.176 nan 8.150 nan 0.000 0.443 158 L N -1.021 120.004 121.223 -0.329 0.000 2.156 158 L HA -0.111 4.229 4.340 0.000 0.000 0.208 158 L C 3.058 179.616 176.870 -0.521 0.000 1.095 158 L CA 0.822 55.242 54.840 -0.699 0.000 0.770 158 L CB -0.618 41.032 42.059 -0.682 0.000 0.914 158 L HN 0.445 nan 8.230 nan 0.000 0.439 159 A N 0.481 123.162 122.820 -0.231 0.000 1.902 159 A HA -0.251 4.069 4.320 0.000 0.000 0.217 159 A C 2.426 179.938 177.584 -0.120 0.000 1.181 159 A CA 1.943 53.906 52.037 -0.124 0.000 0.623 159 A CB -0.427 18.523 19.000 -0.083 0.000 0.818 159 A HN 0.317 nan 8.150 nan 0.000 0.443 160 K N -0.283 120.033 120.400 -0.140 0.000 2.026 160 K HA -0.222 4.098 4.320 0.000 0.000 0.208 160 K C 2.095 178.638 176.600 -0.095 0.000 1.048 160 K CA 1.815 58.040 56.287 -0.105 0.000 0.929 160 K CB -0.210 32.231 32.500 -0.098 0.000 0.713 160 K HN 0.617 nan 8.250 nan 0.000 0.439 161 E N -0.890 119.198 120.200 -0.187 0.000 2.106 161 E HA -0.162 4.188 4.350 0.000 0.000 0.192 161 E C 0.865 177.519 176.600 0.090 0.000 0.984 161 E CA 0.990 57.303 56.400 -0.145 0.000 0.806 161 E CB 0.101 29.585 29.700 -0.360 0.000 0.750 161 E HN 0.452 nan 8.360 nan 0.000 0.458 162 W N -0.542 120.745 121.300 -0.022 0.000 3.127 162 W HA 0.449 5.109 4.660 -0.000 0.000 0.344 162 W C 1.675 178.163 176.519 -0.052 0.000 1.151 162 W CA -0.146 57.177 57.345 -0.035 0.000 1.765 162 W CB -0.539 28.896 29.460 -0.042 0.000 1.085 162 W HN 0.126 nan 8.180 nan 0.000 0.596 163 A N 1.245 124.138 122.820 0.122 0.000 1.892 163 A HA -0.221 4.099 4.320 0.000 0.000 0.218 163 A C 2.140 179.747 177.584 0.038 0.000 1.188 163 A CA 1.464 53.523 52.037 0.037 0.000 0.631 163 A CB -0.410 18.580 19.000 -0.018 0.000 0.822 163 A HN -0.005 nan 8.150 nan 0.000 0.447 164 R N -0.324 120.208 120.500 0.054 0.000 2.285 164 R HA 0.047 4.387 4.340 0.000 0.000 0.213 164 R C 1.543 177.870 176.300 0.044 0.000 1.068 164 R CA 0.658 56.785 56.100 0.046 0.000 1.004 164 R CB -0.769 29.559 30.300 0.047 0.000 0.873 164 R HN 0.633 nan 8.270 nan 0.000 0.467 165 L N -0.765 120.489 121.223 0.052 0.000 2.591 165 L HA 0.168 4.508 4.340 0.000 0.000 0.228 165 L C 1.148 178.022 176.870 0.007 0.000 1.133 165 L CA 0.582 55.433 54.840 0.019 0.000 0.880 165 L CB -0.068 41.980 42.059 -0.017 0.000 1.033 165 L HN 0.317 nan 8.230 nan 0.000 0.450 166 G N 0.797 109.600 108.800 0.004 0.000 2.157 166 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 166 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 166 G C 0.159 174.976 174.900 -0.138 0.000 0.982 166 G CA -0.312 44.769 45.100 -0.031 0.000 0.650 166 G HN 0.263 nan 8.290 nan 0.000 0.527 167 I N 1.253 121.774 120.570 -0.082 0.000 2.385 167 I HA 0.540 4.710 4.170 0.000 0.000 0.294 167 I C 0.325 176.390 176.117 -0.087 0.000 0.988 167 I CA -0.934 60.301 61.300 -0.107 0.000 1.265 167 I CB 1.156 39.169 38.000 0.020 0.000 1.388 167 I HN -0.099 nan 8.210 nan 0.000 0.480 168 R N 5.327 125.725 120.500 -0.171 0.000 2.562 168 R HA 0.668 5.008 4.340 0.000 0.000 0.298 168 R C -1.190 175.048 176.300 -0.103 0.000 0.961 168 R CA -0.904 55.115 56.100 -0.135 0.000 0.881 168 R CB 2.048 32.237 30.300 -0.184 0.000 1.159 168 R HN 0.320 nan 8.270 nan 0.000 0.450 169 V N 3.821 123.691 119.914 -0.073 0.000 2.483 169 V HA 0.472 4.592 4.120 0.000 0.000 0.297 169 V C -0.266 175.788 176.094 -0.066 0.000 1.027 169 V CA -0.851 61.395 62.300 -0.090 0.000 0.855 169 V CB 1.752 33.548 31.823 -0.046 0.000 0.995 169 V HN 0.678 nan 8.190 nan 0.000 0.424 170 N N 2.958 121.609 118.700 -0.082 0.000 2.571 170 N HA 0.642 5.382 4.740 0.000 0.000 0.273 170 N C -1.675 173.856 175.510 0.036 0.000 1.340 170 N CA -0.627 52.416 53.050 -0.011 0.000 0.789 170 N CB 3.001 41.480 38.487 -0.014 0.000 1.514 170 N HN 0.522 nan 8.380 nan 0.000 0.499 171 L N 1.650 122.922 121.223 0.081 0.000 2.342 171 L HA 0.476 4.816 4.340 0.000 0.000 0.276 171 L C -1.387 175.536 176.870 0.088 0.000 0.997 171 L CA -0.695 54.215 54.840 0.117 0.000 0.838 171 L CB 1.061 43.188 42.059 0.113 0.000 1.224 171 L HN 0.442 nan 8.230 nan 0.000 0.416 172 L N 6.037 127.306 121.223 0.077 0.000 2.281 172 L HA 0.457 4.797 4.340 0.000 0.000 0.285 172 L C -0.828 176.078 176.870 0.061 0.000 1.074 172 L CA 0.240 55.117 54.840 0.062 0.000 0.817 172 L CB 0.665 42.751 42.059 0.045 0.000 1.168 172 L HN 0.766 nan 8.230 nan 0.000 0.434 173 C N 7.294 126.641 119.300 0.077 0.000 2.250 173 C HA 0.456 4.916 4.460 0.000 0.000 0.319 173 C C -2.163 172.845 174.990 0.030 0.000 1.124 173 C CA -1.320 57.742 59.018 0.074 0.000 1.527 173 C CB 0.034 27.894 27.740 0.199 0.000 2.001 173 C HN 0.680 nan 8.230 nan 0.000 0.435 174 P HA 0.269 nan 4.420 nan 0.000 0.272 174 P C 0.571 177.779 177.300 -0.154 0.000 1.223 174 P CA 0.520 63.584 63.100 -0.059 0.000 0.784 174 P CB 0.778 32.447 31.700 -0.051 0.000 0.923 175 G N 0.732 109.416 108.800 -0.194 0.000 2.928 175 G HA2 0.148 4.108 3.960 0.000 0.000 0.163 175 G HA3 0.148 4.108 3.960 0.000 0.000 0.163 175 G C -0.925 173.592 174.900 -0.638 0.000 1.573 175 G CA -0.175 44.696 45.100 -0.381 0.000 1.084 175 G HN 0.390 nan 8.290 nan 0.000 0.569 176 Y N -0.028 119.895 120.300 -0.629 0.000 2.404 176 Y HA 0.463 5.013 4.550 0.000 0.000 0.344 176 Y C 0.298 175.887 175.900 -0.517 0.000 0.995 176 Y CA -0.271 57.251 58.100 -0.963 0.000 1.201 176 Y CB 1.295 38.533 38.460 -2.036 0.000 1.151 176 Y HN 0.059 nan 8.280 nan 0.000 0.517 177 V N 2.737 122.642 119.914 -0.015 0.000 2.864 177 V HA 0.302 4.422 4.120 0.000 0.000 0.314 177 V C -0.314 176.053 176.094 0.455 0.000 1.073 177 V CA -1.550 60.888 62.300 0.230 0.000 0.956 177 V CB 2.061 33.939 31.823 0.091 0.000 1.023 177 V HN 0.589 nan 8.190 nan 0.000 0.435 178 E N 2.752 123.169 120.200 0.363 0.000 1.932 178 E HA 0.393 4.743 4.350 0.000 0.000 0.275 178 E C -0.049 176.641 176.600 0.150 0.000 1.159 178 E CA -0.101 56.447 56.400 0.246 0.000 0.905 178 E CB 0.604 30.399 29.700 0.158 0.000 1.059 178 E HN 0.891 nan 8.360 nan 0.000 0.400 191 L N -0.158 121.115 121.223 0.084 0.000 2.445 191 L HA 0.279 4.619 4.340 0.000 0.000 0.207 191 L C 2.334 179.268 176.870 0.106 0.000 1.053 191 L CA 0.422 55.314 54.840 0.086 0.000 0.841 191 L CB -0.328 41.787 42.059 0.094 0.000 1.074 191 L HN 0.016 nan 8.230 nan 0.000 0.479 192 Y N 1.782 122.094 120.300 0.020 0.000 2.114 192 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 192 Y C 2.640 178.563 175.900 0.038 0.000 1.143 192 Y CA 1.715 59.835 58.100 0.033 0.000 1.135 192 Y CB 0.070 38.480 38.460 -0.083 0.000 0.980 192 Y HN 0.089 nan 8.280 nan 0.000 0.499 193 E N 0.088 120.421 120.200 0.221 0.000 2.023 193 E HA -0.197 4.153 4.350 0.000 0.000 0.196 193 E C -0.034 176.566 176.600 -0.000 0.000 1.003 193 E CA 2.006 58.480 56.400 0.123 0.000 0.809 193 E CB -1.979 27.794 29.700 0.121 0.000 0.755 193 E HN 0.429 nan 8.360 nan 0.000 0.449 194 P HA -0.103 nan 4.420 nan 0.000 0.215 194 P C 1.703 178.966 177.300 -0.062 0.000 1.153 194 P CA 1.068 64.161 63.100 -0.012 0.000 0.853 194 P CB -0.080 31.630 31.700 0.016 0.000 0.788 195 I N -1.253 119.246 120.570 -0.118 0.000 2.202 195 I HA -0.216 3.954 4.170 0.000 0.000 0.242 195 I C 1.941 177.891 176.117 -0.279 0.000 1.091 195 I CA 1.647 62.804 61.300 -0.238 0.000 1.368 195 I CB -1.095 36.586 38.000 -0.530 0.000 1.058 195 I HN -0.019 nan 8.210 nan 0.000 0.410 196 T N 0.839 115.213 114.554 -0.300 0.000 2.881 196 T HA -0.103 4.247 4.350 0.000 0.000 0.270 196 T C 1.914 176.517 174.700 -0.162 0.000 1.068 196 T CA 1.237 63.194 62.100 -0.237 0.000 1.131 196 T CB -0.230 68.445 68.868 -0.322 0.000 0.871 196 T HN 0.470 nan 8.240 nan 0.000 0.479 197 A N 1.415 124.142 122.820 -0.155 0.000 2.119 197 A HA 0.015 4.336 4.320 0.000 0.000 0.217 197 A C 2.216 179.555 177.584 -0.407 0.000 1.153 197 A CA 0.800 52.738 52.037 -0.166 0.000 0.692 197 A CB -0.283 18.665 19.000 -0.085 0.000 0.799 197 A HN 0.391 nan 8.150 nan 0.000 0.458 198 R N -0.759 119.470 120.500 -0.451 0.000 2.317 198 R HA 0.305 4.645 4.340 0.000 0.000 0.208 198 R C -0.522 175.432 176.300 -0.576 0.000 0.914 198 R CA 0.044 55.600 56.100 -0.907 0.000 1.060 198 R CB 0.119 30.155 30.300 -0.441 0.000 1.015 198 R HN 0.421 nan 8.270 nan 0.000 0.498 199 I N 1.867 122.292 120.570 -0.242 0.000 2.306 199 I HA 0.168 4.338 4.170 0.000 0.000 0.288 199 I C -1.740 174.334 176.117 -0.073 0.000 1.036 199 I CA -2.359 58.909 61.300 -0.053 0.000 1.221 199 I CB 1.668 39.648 38.000 -0.033 0.000 1.385 199 I HN -0.245 nan 8.210 nan 0.000 0.472 200 P HA -0.184 nan 4.420 nan 0.000 0.216 200 P C 1.686 179.010 177.300 0.040 0.000 1.154 200 P CA 1.649 64.777 63.100 0.047 0.000 0.865 200 P CB 0.155 31.911 31.700 0.092 0.000 0.789 201 M N -2.717 116.907 119.600 0.040 0.000 2.460 201 M HA 0.026 4.506 4.480 0.000 0.000 0.263 201 M C 1.342 177.672 176.300 0.050 0.000 1.071 201 M CA 1.394 56.721 55.300 0.046 0.000 1.096 201 M CB -0.784 31.846 32.600 0.050 0.000 1.408 201 M HN 0.093 nan 8.290 nan 0.000 0.463 202 G N 2.236 111.060 108.800 0.040 0.000 2.148 202 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 202 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 202 G C 0.122 175.083 174.900 0.101 0.000 0.981 202 G CA 0.733 45.864 45.100 0.052 0.000 0.670 202 G HN 0.589 nan 8.290 nan 0.000 0.528 203 R N -2.449 118.131 120.500 0.132 0.000 2.734 203 R HA 0.649 4.989 4.340 0.000 0.000 0.271 203 R C -0.779 175.704 176.300 0.306 0.000 1.021 203 R CA -1.335 54.904 56.100 0.231 0.000 0.893 203 R CB 0.706 31.108 30.300 0.170 0.000 1.244 203 R HN 0.075 nan 8.270 nan 0.000 0.464 204 W N 0.673 121.998 121.300 0.042 0.000 2.141 204 W HA 0.630 5.290 4.660 0.000 0.000 0.354 204 W C 0.387 176.939 176.519 0.054 0.000 1.297 204 W CA -0.168 57.208 57.345 0.052 0.000 1.380 204 W CB 0.853 30.366 29.460 0.087 0.000 1.168 204 W HN 0.786 nan 8.180 nan 0.000 0.639 205 A N 1.873 124.830 122.820 0.229 0.000 2.286 205 A HA 0.679 4.999 4.320 0.000 0.000 0.286 205 A C -0.069 177.606 177.584 0.152 0.000 1.097 205 A CA -0.736 51.385 52.037 0.139 0.000 0.821 205 A CB 0.405 19.443 19.000 0.064 0.000 1.076 205 A HN 0.640 nan 8.150 nan 0.000 0.490 206 R N 1.609 122.171 120.500 0.104 0.000 2.349 206 R HA 0.284 4.625 4.340 0.000 0.000 0.299 206 R C -2.056 174.285 176.300 0.068 0.000 1.027 206 R CA -1.614 54.537 56.100 0.086 0.000 0.958 206 R CB 0.499 30.837 30.300 0.064 0.000 1.047 206 R HN 0.426 nan 8.270 nan 0.000 0.468 207 P HA -0.268 nan 4.420 nan 0.000 0.217 207 P C 1.038 178.358 177.300 0.034 0.000 1.151 207 P CA 1.161 64.290 63.100 0.048 0.000 0.849 207 P CB 0.218 31.945 31.700 0.045 0.000 0.787 208 E N 0.333 120.552 120.200 0.032 0.000 2.153 208 E HA -0.226 4.124 4.350 0.000 0.000 0.194 208 E C 1.676 178.289 176.600 0.022 0.000 0.988 208 E CA 1.275 57.689 56.400 0.022 0.000 0.811 208 E CB -0.238 29.474 29.700 0.021 0.000 0.746 208 E HN 0.366 nan 8.360 nan 0.000 0.466 209 E N -0.115 120.103 120.200 0.029 0.000 2.150 209 E HA -0.136 4.214 4.350 0.000 0.000 0.193 209 E C 2.058 178.671 176.600 0.022 0.000 0.985 209 E CA 0.652 57.068 56.400 0.027 0.000 0.814 209 E CB 0.083 29.804 29.700 0.035 0.000 0.752 209 E HN 0.282 nan 8.360 nan 0.000 0.466 210 I N 0.798 121.381 120.570 0.023 0.000 2.333 210 I HA -0.107 4.063 4.170 0.000 0.000 0.246 210 I C 2.463 178.589 176.117 0.016 0.000 1.106 210 I CA 0.767 62.078 61.300 0.018 0.000 1.411 210 I CB -1.358 36.652 38.000 0.017 0.000 1.082 210 I HN -0.020 nan 8.210 nan 0.000 0.420 211 A N 1.195 124.024 122.820 0.015 0.000 1.972 211 A HA -0.201 4.119 4.320 0.000 0.000 0.219 211 A C 2.432 180.017 177.584 0.001 0.000 1.169 211 A CA 1.237 53.279 52.037 0.008 0.000 0.635 211 A CB -0.576 18.427 19.000 0.006 0.000 0.810 211 A HN 0.347 nan 8.150 nan 0.000 0.446 212 R N -0.737 119.766 120.500 0.004 0.000 2.091 212 R HA -0.099 4.241 4.340 0.000 0.000 0.238 212 R C 1.909 178.212 176.300 0.004 0.000 1.136 212 R CA 1.573 57.674 56.100 0.001 0.000 0.959 212 R CB -0.514 29.790 30.300 0.006 0.000 0.856 212 R HN 0.416 nan 8.270 nan 0.000 0.437 213 V N 0.714 120.635 119.914 0.011 0.000 2.488 213 V HA -0.114 4.006 4.120 0.000 0.000 0.246 213 V C 2.398 178.502 176.094 0.017 0.000 1.046 213 V CA 1.608 63.917 62.300 0.016 0.000 1.053 213 V CB -0.515 31.320 31.823 0.019 0.000 0.679 213 V HN 0.365 nan 8.190 nan 0.000 0.458 214 A N 0.505 123.334 122.820 0.015 0.000 1.908 214 A HA -0.162 4.158 4.320 0.000 0.000 0.218 214 A C 2.447 180.041 177.584 0.016 0.000 1.181 214 A CA 2.174 54.222 52.037 0.018 0.000 0.627 214 A CB -0.806 18.205 19.000 0.017 0.000 0.818 214 A HN 0.560 nan 8.150 nan 0.000 0.445 215 A N -0.617 122.201 122.820 -0.003 0.000 1.908 215 A HA -0.027 4.293 4.320 0.000 0.000 0.218 215 A C 2.233 179.823 177.584 0.011 0.000 1.181 215 A CA 1.852 53.872 52.037 -0.028 0.000 0.627 215 A CB -0.942 18.019 19.000 -0.065 0.000 0.818 215 A HN 0.413 nan 8.150 nan 0.000 0.445 216 V N 0.083 120.010 119.914 0.022 0.000 2.343 216 V HA -0.233 3.887 4.120 0.000 0.000 0.247 216 V C 2.375 178.505 176.094 0.060 0.000 1.051 216 V CA 1.892 64.218 62.300 0.043 0.000 1.036 216 V CB -0.688 31.156 31.823 0.034 0.000 0.654 216 V HN 0.583 nan 8.190 nan 0.000 0.451 217 L N -1.155 120.094 121.223 0.044 0.000 2.551 217 L HA -0.084 4.256 4.340 0.000 0.000 0.228 217 L C 1.760 178.656 176.870 0.044 0.000 1.153 217 L CA 0.451 55.311 54.840 0.033 0.000 0.851 217 L CB -0.420 41.649 42.059 0.017 0.000 0.959 217 L HN 0.387 nan 8.230 nan 0.000 0.451 218 C N -0.376 118.983 119.300 0.099 0.000 2.974 218 C HA 0.430 4.890 4.460 0.000 0.000 0.282 218 C C 1.352 176.578 174.990 0.394 0.000 1.292 218 C CA -0.434 58.704 59.018 0.199 0.000 1.710 218 C CB -0.767 27.095 27.740 0.204 0.000 2.036 218 C HN 0.524 nan 8.230 nan 0.000 0.629 219 G N -0.365 108.621 108.800 0.310 0.000 3.140 219 G HA2 0.344 4.304 3.960 0.000 0.000 0.271 219 G HA3 0.344 4.304 3.960 0.000 0.000 0.271 219 G C -0.154 174.986 174.900 0.401 0.000 1.370 219 G CA -0.041 45.322 45.100 0.438 0.000 1.014 219 G HN 0.073 nan 8.290 nan 0.000 0.541 220 D N -0.306 120.320 120.400 0.377 0.000 2.309 220 D HA -0.061 4.579 4.640 0.000 0.000 0.212 220 D C 2.008 178.422 176.300 0.191 0.000 0.968 220 D CA 0.803 54.990 54.000 0.312 0.000 0.882 220 D CB 0.237 41.170 40.800 0.222 0.000 0.918 220 D HN 0.495 nan 8.370 nan 0.000 0.503 221 E N 0.679 120.969 120.200 0.150 0.000 2.204 221 E HA -0.069 4.281 4.350 0.000 0.000 0.195 221 E C 1.542 178.200 176.600 0.097 0.000 0.990 221 E CA 0.988 57.450 56.400 0.104 0.000 0.821 221 E CB -0.089 29.660 29.700 0.081 0.000 0.750 221 E HN 0.187 nan 8.360 nan 0.000 0.477 222 A N 0.702 123.578 122.820 0.094 0.000 2.411 222 A HA 0.091 4.411 4.320 0.000 0.000 0.251 222 A C 1.565 179.176 177.584 0.046 0.000 1.317 222 A CA 0.073 52.143 52.037 0.056 0.000 0.904 222 A CB -0.196 18.814 19.000 0.017 0.000 0.993 222 A HN 0.072 nan 8.150 nan 0.000 0.504 223 E N -0.407 119.852 120.200 0.098 0.000 2.130 223 E HA -0.233 4.117 4.350 0.000 0.000 0.196 223 E C 0.744 177.429 176.600 0.141 0.000 0.998 223 E CA 1.718 58.184 56.400 0.110 0.000 0.806 223 E CB -0.346 29.448 29.700 0.156 0.000 0.738 223 E HN 0.635 nan 8.360 nan 0.000 0.459 224 Y N -0.451 119.855 120.300 0.010 0.000 2.696 224 Y HA 0.381 4.931 4.550 0.000 0.000 0.260 224 Y C -0.605 175.296 175.900 0.001 0.000 1.165 224 Y CA -0.463 57.640 58.100 0.006 0.000 1.189 224 Y CB 0.588 39.056 38.460 0.013 0.000 1.180 224 Y HN -0.006 nan 8.280 nan 0.000 0.538 225 L N 1.288 122.516 121.223 0.008 0.000 2.316 225 L HA 0.590 4.930 4.340 0.000 0.000 0.280 225 L C -0.767 176.063 176.870 -0.066 0.000 1.006 225 L CA -0.104 54.723 54.840 -0.021 0.000 0.836 225 L CB 1.278 43.352 42.059 0.025 0.000 1.221 225 L HN 0.073 nan 8.230 nan 0.000 0.418 226 T N 2.021 116.519 114.554 -0.094 0.000 2.885 226 T HA 0.530 4.880 4.350 0.000 0.000 0.322 226 T C 0.290 174.948 174.700 -0.069 0.000 1.387 226 T CA 0.353 62.402 62.100 -0.086 0.000 1.041 226 T CB 1.512 70.313 68.868 -0.112 0.000 1.287 226 T HN 0.902 nan 8.240 nan 0.000 0.491 227 G N 2.484 111.256 108.800 -0.047 0.000 2.160 227 G HA2 -0.152 3.808 3.960 0.000 0.000 0.251 227 G HA3 -0.152 3.808 3.960 0.000 0.000 0.251 227 G C -0.148 174.749 174.900 -0.006 0.000 1.008 227 G CA 0.312 45.393 45.100 -0.032 0.000 0.724 227 G HN 0.717 nan 8.290 nan 0.000 0.514 228 Q N -0.788 119.017 119.800 0.008 0.000 2.399 228 Q HA 0.785 5.125 4.340 0.000 0.000 0.276 228 Q C 0.006 176.044 176.000 0.063 0.000 1.098 228 Q CA -0.045 55.779 55.803 0.034 0.000 0.827 228 Q CB 2.150 30.904 28.738 0.026 0.000 1.386 228 Q HN 0.874 nan 8.270 nan 0.000 0.443 229 A N 0.932 123.815 122.820 0.105 0.000 2.317 229 A HA 0.690 5.010 4.320 0.000 0.000 0.327 229 A C -0.772 176.893 177.584 0.136 0.000 1.178 229 A CA -0.526 51.604 52.037 0.155 0.000 0.817 229 A CB 0.961 20.138 19.000 0.294 0.000 1.189 229 A HN 0.351 nan 8.150 nan 0.000 0.489 230 V N 2.066 122.047 119.914 0.112 0.000 2.409 230 V HA 0.586 4.706 4.120 0.000 0.000 0.290 230 V C 0.395 176.534 176.094 0.075 0.000 1.017 230 V CA -0.417 61.925 62.300 0.070 0.000 0.841 230 V CB 1.229 33.081 31.823 0.047 0.000 1.003 230 V HN 1.157 nan 8.190 nan 0.000 0.426 231 A N 4.786 127.635 122.820 0.048 0.000 2.289 231 A HA 0.733 5.053 4.320 0.000 0.000 0.298 231 A C -0.346 177.249 177.584 0.018 0.000 1.208 231 A CA -0.355 51.707 52.037 0.042 0.000 0.845 231 A CB 0.876 19.866 19.000 -0.016 0.000 1.125 231 A HN 0.748 nan 8.150 nan 0.000 0.517 232 V N 4.154 124.079 119.914 0.019 0.000 2.250 232 V HA 0.268 4.388 4.120 0.000 0.000 0.268 232 V C -0.523 175.569 176.094 -0.003 0.000 1.043 232 V CA -0.192 62.114 62.300 0.010 0.000 0.814 232 V CB 0.611 32.441 31.823 0.011 0.000 1.072 232 V HN 0.991 nan 8.190 nan 0.000 0.451 233 D N 1.870 122.276 120.400 0.011 0.000 2.620 233 D HA 0.203 4.843 4.640 0.000 0.000 0.260 233 D C 1.319 177.648 176.300 0.048 0.000 1.367 233 D CA 0.204 54.210 54.000 0.011 0.000 0.805 233 D CB 0.537 41.373 40.800 0.060 0.000 1.096 233 D HN 0.608 nan 8.370 nan 0.000 0.488 234 G N 0.211 109.034 108.800 0.038 0.000 2.187 234 G HA2 -0.106 3.854 3.960 0.000 0.000 0.261 234 G HA3 -0.106 3.854 3.960 0.000 0.000 0.261 234 G C 1.240 176.180 174.900 0.067 0.000 1.000 234 G CA 0.703 45.831 45.100 0.047 0.000 0.718 234 G HN 1.504 nan 8.290 nan 0.000 0.519 235 G N -1.857 106.989 108.800 0.078 0.000 2.176 235 G HA2 -0.169 3.791 3.960 0.000 0.000 0.232 235 G HA3 -0.169 3.791 3.960 0.000 0.000 0.232 235 G C 0.985 175.952 174.900 0.113 0.000 0.986 235 G CA 0.971 46.119 45.100 0.079 0.000 0.643 235 G HN 1.443 nan 8.290 nan 0.000 0.522 236 F N 1.106 121.053 119.950 -0.004 0.000 2.065 236 F HA -0.029 4.498 4.527 0.000 0.000 0.298 236 F C 2.499 178.330 175.800 0.052 0.000 1.112 236 F CA 2.529 60.532 58.000 0.005 0.000 1.212 236 F CB -0.291 38.724 39.000 0.025 0.000 0.975 236 F HN 0.205 nan 8.300 nan 0.000 0.476 237 L N -0.391 120.867 121.223 0.059 0.000 2.141 237 L HA -0.157 4.183 4.340 0.000 0.000 0.209 237 L C 2.671 179.476 176.870 -0.109 0.000 1.094 237 L CA 0.991 55.788 54.840 -0.073 0.000 0.763 237 L CB -1.045 40.987 42.059 -0.045 0.000 0.908 237 L HN 0.281 nan 8.230 nan 0.000 0.437 238 A N -0.991 121.797 122.820 -0.055 0.000 1.970 238 A HA -0.157 4.163 4.320 0.000 0.000 0.216 238 A C 1.186 178.752 177.584 -0.030 0.000 1.170 238 A CA 0.159 52.168 52.037 -0.046 0.000 0.645 238 A CB -0.511 18.476 19.000 -0.022 0.000 0.816 238 A HN 0.303 nan 8.150 nan 0.000 0.447 239 Y N 0.000 120.207 120.300 -0.156 0.000 2.660 239 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 239 Y CA 0.000 58.009 58.100 -0.151 0.000 1.940 239 Y CB 0.000 38.328 38.460 -0.219 0.000 1.050 239 Y HN 0.000 nan 8.280 nan 0.000 0.758