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 2we7_1_A DATA FIRST_RESID 4 DATA SEQUENCE GVRDVLGTLS AVWESGGTAG VGTVVRTFRS APRPAGASXV VAPDGTVSGS DATA SEQUENCE VSGGCVEGAV YDLATEVVAT GTPVLQRYGX XXXXXXXXXX XXGGILDVFV DATA SEQUENCE EPVSQKTFPQ LGAIRDDIEA QRPVAVATVI THPDAQWIGR RLVVHTDEVA DATA SEQUENCE GSLGSSRADA AVTDDARGLL AAGRSEVLTY GPDGQRRGEG XEVFVSSYAP DATA SEQUENCE RPRXLVFGAI DFAAAVAQQG AFLGYRVTVC DARPVFATTA RFPTADEVVV DATA SEQUENCE DWPHRYLAAQ AEAGAIDART VVCVLTHDPK FDVPLLEVAL RLPDIAYIGA DATA SEQUENCE XGSRRTHEDR LARLREAGLT EEELARLSSP IGLDLGGRTP EETAVSIAAE DATA SEQUENCE IIAKRW 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 175.020 174.900 0.200 0.000 0.946 4 G CA 0.000 45.181 45.100 0.136 0.000 0.502 5 V N 0.315 120.429 119.914 0.332 0.000 3.573 5 V HA 0.309 4.429 4.120 -0.000 0.000 0.270 5 V C 2.235 178.381 176.094 0.087 0.000 1.221 5 V CA 1.567 63.973 62.300 0.177 0.000 1.163 5 V CB -0.505 31.405 31.823 0.145 0.000 0.847 5 V HN 0.412 nan 8.190 nan 0.000 0.468 6 R N 1.169 121.739 120.500 0.117 0.000 2.140 6 R HA -0.235 4.104 4.340 -0.000 0.000 0.250 6 R C 1.934 178.243 176.300 0.015 0.000 1.150 6 R CA 2.630 58.756 56.100 0.044 0.000 0.966 6 R CB -0.528 29.816 30.300 0.073 0.000 0.869 6 R HN 0.646 nan 8.270 nan 0.000 0.445 7 D N -0.560 119.856 120.400 0.026 0.000 2.104 7 D HA -0.151 4.488 4.640 -0.000 0.000 0.194 7 D C 1.633 177.937 176.300 0.007 0.000 0.994 7 D CA 1.683 55.691 54.000 0.013 0.000 0.830 7 D CB -0.025 40.785 40.800 0.017 0.000 0.959 7 D HN 0.319 nan 8.370 nan 0.000 0.452 8 V N -1.475 118.445 119.914 0.011 0.000 3.483 8 V HA 0.280 4.399 4.120 -0.000 0.000 0.301 8 V C 1.626 177.715 176.094 -0.007 0.000 1.389 8 V CA -0.246 62.059 62.300 0.008 0.000 1.101 8 V CB -0.173 31.663 31.823 0.021 0.000 0.971 8 V HN 0.026 nan 8.190 nan 0.000 0.434 9 L N 2.758 123.965 121.223 -0.027 0.000 2.083 9 L HA 0.190 4.529 4.340 -0.000 0.000 0.209 9 L C 2.355 179.187 176.870 -0.065 0.000 1.083 9 L CA 2.506 57.305 54.840 -0.068 0.000 0.752 9 L CB -1.024 40.970 42.059 -0.109 0.000 0.899 9 L HN 0.331 nan 8.230 nan 0.000 0.433 10 G N -1.620 107.154 108.800 -0.042 0.000 2.446 10 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.217 10 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.217 10 G C 1.405 176.297 174.900 -0.012 0.000 1.168 10 G CA 1.301 46.383 45.100 -0.030 0.000 0.771 10 G HN 0.456 nan 8.290 nan 0.000 0.551 11 T N 1.262 115.814 114.554 -0.004 0.000 2.708 11 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 11 T C 2.229 176.941 174.700 0.019 0.000 1.037 11 T CA 1.172 63.279 62.100 0.011 0.000 1.146 11 T CB -0.318 68.560 68.868 0.016 0.000 0.865 11 T HN 0.123 nan 8.240 nan 0.000 0.435 12 L N 1.557 122.784 121.223 0.007 0.000 2.083 12 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 12 L C 2.370 179.258 176.870 0.030 0.000 1.083 12 L CA 1.578 56.427 54.840 0.015 0.000 0.752 12 L CB -0.996 41.052 42.059 -0.018 0.000 0.899 12 L HN 0.129 nan 8.230 nan 0.000 0.433 13 S N -0.128 115.564 115.700 -0.012 0.000 2.368 13 S HA -0.069 4.400 4.470 -0.000 0.000 0.224 13 S C 2.115 176.787 174.600 0.121 0.000 1.029 13 S CA 0.963 59.171 58.200 0.014 0.000 0.988 13 S CB -0.618 62.549 63.200 -0.056 0.000 0.838 13 S HN 0.652 nan 8.310 nan 0.000 0.462 14 A N 1.433 124.296 122.820 0.071 0.000 1.933 14 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 14 A C 2.336 179.971 177.584 0.086 0.000 1.175 14 A CA 1.494 53.573 52.037 0.070 0.000 0.628 14 A CB -0.937 18.087 19.000 0.040 0.000 0.814 14 A HN 0.336 nan 8.150 nan 0.000 0.444 15 V N -2.120 117.850 119.914 0.093 0.000 2.261 15 V HA -0.283 3.836 4.120 -0.000 0.000 0.246 15 V C 2.171 178.340 176.094 0.125 0.000 1.047 15 V CA 1.973 64.326 62.300 0.089 0.000 1.015 15 V CB -1.134 30.740 31.823 0.086 0.000 0.642 15 V HN 0.835 nan 8.190 nan 0.000 0.446 16 W N 1.177 122.459 121.300 -0.029 0.000 2.315 16 W HA -0.200 4.460 4.660 -0.001 0.000 0.323 16 W C 2.636 179.136 176.519 -0.031 0.000 1.233 16 W CA 2.260 59.585 57.345 -0.034 0.000 1.267 16 W CB -0.160 29.261 29.460 -0.066 0.000 1.160 16 W HN 0.183 nan 8.180 nan 0.000 0.474 17 E N -0.275 120.088 120.200 0.272 0.000 2.085 17 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 17 E C 2.089 178.665 176.600 -0.041 0.000 0.994 17 E CA 1.877 58.338 56.400 0.100 0.000 0.801 17 E CB -1.194 28.601 29.700 0.158 0.000 0.743 17 E HN 0.412 nan 8.360 nan 0.000 0.453 18 S N -0.524 115.169 115.700 -0.011 0.000 2.727 18 S HA 0.140 4.610 4.470 -0.000 0.000 0.226 18 S C 1.516 176.073 174.600 -0.071 0.000 0.963 18 S CA 0.740 58.922 58.200 -0.031 0.000 0.950 18 S CB -0.178 63.020 63.200 -0.004 0.000 0.779 18 S HN 0.369 nan 8.310 nan 0.000 0.532 19 G N 0.001 108.718 108.800 -0.138 0.000 2.184 19 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.264 19 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.264 19 G C 0.480 175.309 174.900 -0.119 0.000 0.975 19 G CA -0.019 44.983 45.100 -0.163 0.000 0.642 19 G HN 1.142 nan 8.290 nan 0.000 0.536 20 G N -1.039 107.717 108.800 -0.073 0.000 2.562 20 G HA2 0.561 4.521 3.960 -0.000 0.000 0.275 20 G HA3 0.561 4.521 3.960 -0.000 0.000 0.275 20 G C -0.208 174.682 174.900 -0.017 0.000 1.196 20 G CA 0.596 45.676 45.100 -0.034 0.000 0.908 20 G HN 0.586 nan 8.290 nan 0.000 0.524 21 T N 0.417 114.971 114.554 0.001 0.000 2.786 21 T HA 0.611 4.961 4.350 -0.000 0.000 0.283 21 T C 0.128 174.846 174.700 0.031 0.000 0.992 21 T CA -0.048 62.067 62.100 0.025 0.000 0.954 21 T CB 1.390 70.263 68.868 0.009 0.000 0.934 21 T HN 0.834 nan 8.240 nan 0.000 0.440 22 A N 2.432 125.288 122.820 0.060 0.000 2.325 22 A HA 0.829 5.148 4.320 -0.000 0.000 0.333 22 A C 0.575 178.174 177.584 0.025 0.000 1.155 22 A CA -0.810 51.252 52.037 0.041 0.000 0.814 22 A CB 0.834 19.871 19.000 0.062 0.000 1.206 22 A HN 0.911 nan 8.150 nan 0.000 0.482 23 G N 0.512 109.302 108.800 -0.018 0.000 2.327 23 G HA2 0.511 4.471 3.960 -0.000 0.000 0.302 23 G HA3 0.511 4.471 3.960 -0.000 0.000 0.302 23 G C -0.675 174.212 174.900 -0.021 0.000 1.113 23 G CA -0.127 44.949 45.100 -0.041 0.000 0.921 23 G HN 0.719 nan 8.290 nan 0.000 0.425 24 V N 2.164 122.080 119.914 0.003 0.000 2.417 24 V HA 0.762 4.881 4.120 -0.000 0.000 0.291 24 V C 0.702 176.804 176.094 0.013 0.000 1.024 24 V CA -0.593 61.726 62.300 0.032 0.000 0.861 24 V CB 1.704 33.582 31.823 0.091 0.000 0.985 24 V HN 0.856 nan 8.190 nan 0.000 0.436 25 G N 2.196 111.007 108.800 0.018 0.000 2.417 25 G HA2 0.609 4.569 3.960 -0.000 0.000 0.320 25 G HA3 0.609 4.569 3.960 -0.000 0.000 0.320 25 G C -0.525 174.404 174.900 0.048 0.000 1.204 25 G CA -0.347 44.763 45.100 0.018 0.000 0.923 25 G HN 0.578 nan 8.290 nan 0.000 0.466 26 T N 1.818 116.414 114.554 0.069 0.000 2.809 26 T HA 0.330 4.680 4.350 -0.000 0.000 0.284 26 T C 0.243 174.917 174.700 -0.044 0.000 0.992 26 T CA -0.344 61.782 62.100 0.044 0.000 0.957 26 T CB 1.708 70.635 68.868 0.098 0.000 0.942 26 T HN 0.355 nan 8.240 nan 0.000 0.439 27 V N 4.282 124.155 119.914 -0.068 0.000 2.485 27 V HA 0.078 4.197 4.120 -0.000 0.000 0.287 27 V C 1.050 176.955 176.094 -0.314 0.000 1.022 27 V CA 0.268 62.496 62.300 -0.120 0.000 1.067 27 V CB 1.046 32.825 31.823 -0.074 0.000 0.967 27 V HN 0.808 nan 8.190 nan 0.000 0.479 28 V N 5.276 124.951 119.914 -0.397 0.000 3.572 28 V HA 0.342 4.462 4.120 -0.000 0.000 0.260 28 V C 0.759 176.624 176.094 -0.382 0.000 1.324 28 V CA 0.639 62.464 62.300 -0.792 0.000 1.068 28 V CB 0.419 31.848 31.823 -0.657 0.000 0.837 28 V HN 0.857 nan 8.190 nan 0.000 0.450 29 R N -0.714 119.648 120.500 -0.231 0.000 2.594 29 R HA 0.505 4.844 4.340 -0.000 0.000 0.265 29 R C -1.408 174.710 176.300 -0.304 0.000 1.070 29 R CA -0.163 55.786 56.100 -0.251 0.000 0.909 29 R CB 2.389 32.582 30.300 -0.178 0.000 1.243 29 R HN 0.229 nan 8.270 nan 0.000 0.455 30 T N 1.617 115.875 114.554 -0.494 0.000 2.907 30 T HA 0.726 5.075 4.350 -0.000 0.000 0.292 30 T C -1.048 173.223 174.700 -0.714 0.000 1.043 30 T CA -0.592 61.284 62.100 -0.373 0.000 1.003 30 T CB 1.307 70.055 68.868 -0.201 0.000 1.084 30 T HN 0.260 nan 8.240 nan 0.000 0.483 31 F N 0.505 120.466 119.950 0.019 0.000 2.619 31 F HA 0.582 5.109 4.527 -0.000 0.000 0.308 31 F C 0.597 176.407 175.800 0.017 0.000 1.097 31 F CA -1.298 56.712 58.000 0.017 0.000 0.953 31 F CB 1.678 40.687 39.000 0.015 0.000 1.287 31 F HN 0.545 nan 8.300 nan 0.000 0.446 32 R N 0.629 121.261 120.500 0.220 0.000 3.423 32 R HA -0.195 4.144 4.340 -0.000 0.000 0.271 32 R C 0.262 176.609 176.300 0.079 0.000 1.093 32 R CA 0.607 56.782 56.100 0.125 0.000 0.730 32 R CB -1.997 28.372 30.300 0.116 0.000 1.190 32 R HN 0.766 nan 8.270 nan 0.000 0.437 33 S N -1.570 114.164 115.700 0.058 0.000 3.628 33 S HA -0.213 4.257 4.470 -0.000 0.000 0.373 33 S C 0.440 175.056 174.600 0.027 0.000 0.968 33 S CA 0.539 58.758 58.200 0.031 0.000 1.215 33 S CB -0.791 62.428 63.200 0.031 0.000 0.912 33 S HN 0.862 nan 8.310 nan 0.000 0.495 34 A N 2.577 125.412 122.820 0.025 0.000 2.483 34 A HA 0.519 4.839 4.320 -0.000 0.000 0.238 34 A C 0.107 177.692 177.584 0.003 0.000 1.070 34 A CA -0.410 51.639 52.037 0.020 0.000 0.770 34 A CB 0.086 19.101 19.000 0.025 0.000 1.008 34 A HN 0.516 nan 8.150 nan 0.000 0.497 35 P HA -0.139 nan 4.420 nan 0.000 0.216 35 P C 0.081 177.375 177.300 -0.012 0.000 1.157 35 P CA 1.301 64.398 63.100 -0.004 0.000 0.880 35 P CB 0.076 31.772 31.700 -0.007 0.000 0.791 36 R N 0.418 120.908 120.500 -0.017 0.000 2.393 36 R HA 0.407 4.747 4.340 -0.000 0.000 0.310 36 R C -2.172 174.112 176.300 -0.027 0.000 0.968 36 R CA -2.453 53.635 56.100 -0.020 0.000 0.867 36 R CB 0.252 30.541 30.300 -0.019 0.000 1.124 36 R HN 0.177 nan 8.270 nan 0.000 0.450 37 P HA 0.057 nan 4.420 nan 0.000 0.272 37 P C -0.441 176.844 177.300 -0.024 0.000 1.240 37 P CA -0.396 62.687 63.100 -0.028 0.000 0.791 37 P CB 0.508 32.195 31.700 -0.022 0.000 0.978 38 A N 0.875 123.680 122.820 -0.025 0.000 2.566 38 A HA 0.372 4.692 4.320 -0.000 0.000 0.245 38 A C 1.458 179.094 177.584 0.087 0.000 1.056 38 A CA 1.014 53.053 52.037 0.002 0.000 0.757 38 A CB -1.532 17.504 19.000 0.060 0.000 0.979 38 A HN 0.909 nan 8.150 nan 0.000 0.508 39 G N 1.238 110.093 108.800 0.091 0.000 2.339 39 G HA2 0.190 4.149 3.960 -0.000 0.000 0.209 39 G HA3 0.190 4.149 3.960 -0.000 0.000 0.209 39 G C 0.757 175.713 174.900 0.093 0.000 1.015 39 G CA 0.316 45.514 45.100 0.165 0.000 0.635 39 G HN 2.316 nan 8.290 nan 0.000 0.499 40 A N 0.516 123.362 122.820 0.043 0.000 2.587 40 A HA 0.560 4.880 4.320 -0.000 0.000 0.235 40 A C 0.781 178.388 177.584 0.038 0.000 1.044 40 A CA 1.865 53.922 52.037 0.033 0.000 0.754 40 A CB 0.133 19.137 19.000 0.007 0.000 0.968 40 A HN 1.278 nan 8.150 nan 0.000 0.509 44 V N 6.663 126.571 119.914 -0.010 0.000 2.347 44 V HA 0.848 4.967 4.120 -0.000 0.000 0.280 44 V C 0.981 177.063 176.094 -0.020 0.000 1.021 44 V CA 0.298 62.576 62.300 -0.037 0.000 0.847 44 V CB 1.230 32.940 31.823 -0.188 0.000 0.990 44 V HN 1.462 nan 8.190 nan 0.000 0.444 45 A N 6.872 129.699 122.820 0.012 0.000 2.332 45 A HA 0.560 4.879 4.320 -0.000 0.000 0.258 45 A C -1.168 176.419 177.584 0.005 0.000 1.087 45 A CA -1.158 50.889 52.037 0.017 0.000 0.802 45 A CB 0.033 19.051 19.000 0.030 0.000 1.042 45 A HN 0.673 nan 8.150 nan 0.000 0.489 46 P HA -0.218 nan 4.420 nan 0.000 0.218 46 P C 0.641 177.947 177.300 0.009 0.000 1.150 46 P CA 1.884 64.985 63.100 0.001 0.000 0.841 46 P CB 0.028 31.730 31.700 0.003 0.000 0.784 47 D N -2.763 117.650 120.400 0.021 0.000 2.355 47 D HA 0.037 4.676 4.640 -0.000 0.000 0.218 47 D C 1.395 177.727 176.300 0.053 0.000 1.004 47 D CA 1.011 55.029 54.000 0.031 0.000 0.880 47 D CB -0.419 40.398 40.800 0.028 0.000 0.911 47 D HN 0.276 nan 8.370 nan 0.000 0.528 48 G N 0.723 109.561 108.800 0.064 0.000 2.179 48 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 48 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 48 G C 0.418 175.438 174.900 0.200 0.000 0.990 48 G CA 0.159 45.341 45.100 0.136 0.000 0.646 48 G HN 0.504 nan 8.290 nan 0.000 0.517 49 T N -0.577 114.048 114.554 0.119 0.000 2.919 49 T HA 0.518 4.868 4.350 -0.000 0.000 0.302 49 T C 0.077 174.853 174.700 0.127 0.000 1.031 49 T CA 0.175 62.340 62.100 0.109 0.000 1.127 49 T CB 2.761 71.667 68.868 0.063 0.000 0.952 49 T HN 1.290 nan 8.240 nan 0.000 0.540 50 V N 2.636 122.629 119.914 0.132 0.000 2.483 50 V HA 0.673 4.792 4.120 -0.000 0.000 0.297 50 V C -0.254 175.883 176.094 0.072 0.000 1.027 50 V CA -0.503 61.872 62.300 0.125 0.000 0.855 50 V CB 1.664 33.620 31.823 0.223 0.000 0.995 50 V HN 1.253 nan 8.190 nan 0.000 0.424 51 S N 5.111 120.843 115.700 0.053 0.000 2.621 51 S HA 1.014 5.484 4.470 -0.000 0.000 0.302 51 S C 0.178 174.798 174.600 0.034 0.000 1.093 51 S CA 0.108 58.330 58.200 0.036 0.000 1.017 51 S CB 1.537 64.753 63.200 0.027 0.000 1.077 51 S HN 2.624 nan 8.310 nan 0.000 0.517 52 G N 0.282 109.097 108.800 0.025 0.000 2.712 52 G HA2 0.264 4.224 3.960 -0.000 0.000 0.683 52 G HA3 0.264 4.224 3.960 -0.000 0.000 0.683 52 G C -0.406 174.505 174.900 0.018 0.000 1.320 52 G CA -0.284 44.829 45.100 0.022 0.000 0.847 52 G HN 1.944 nan 8.290 nan 0.000 0.553 53 S N -1.943 113.764 115.700 0.011 0.000 2.541 53 S HA 0.688 5.158 4.470 -0.000 0.000 0.271 53 S C 0.209 174.805 174.600 -0.007 0.000 1.133 53 S CA 0.440 58.639 58.200 -0.000 0.000 0.876 53 S CB 2.071 65.268 63.200 -0.005 0.000 1.105 53 S HN 1.758 nan 8.310 nan 0.000 0.470 54 V N 2.744 122.644 119.914 -0.023 0.000 3.572 54 V HA 0.368 4.488 4.120 -0.000 0.000 0.260 54 V C 0.476 176.543 176.094 -0.044 0.000 1.324 54 V CA 1.203 63.482 62.300 -0.034 0.000 1.068 54 V CB 0.579 32.372 31.823 -0.051 0.000 0.837 54 V HN 0.982 nan 8.190 nan 0.000 0.450 55 S N -1.336 114.336 115.700 -0.047 0.000 2.705 55 S HA 0.585 5.055 4.470 -0.000 0.000 0.280 55 S C 0.309 174.890 174.600 -0.031 0.000 1.174 55 S CA -0.011 58.163 58.200 -0.044 0.000 0.823 55 S CB 1.383 64.541 63.200 -0.069 0.000 1.162 55 S HN 0.240 nan 8.310 nan 0.000 0.487 56 G N -0.394 108.392 108.800 -0.023 0.000 3.316 56 G HA2 0.469 4.428 3.960 -0.000 0.000 0.255 56 G HA3 0.469 4.428 3.960 -0.000 0.000 0.255 56 G C 1.191 176.079 174.900 -0.021 0.000 0.880 56 G CA -0.007 45.083 45.100 -0.017 0.000 1.956 56 G HN 1.978 nan 8.290 nan 0.000 0.634 57 G N -0.401 108.381 108.800 -0.029 0.000 2.322 57 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.264 57 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.264 57 G C 1.686 176.562 174.900 -0.040 0.000 0.992 57 G CA 0.846 45.926 45.100 -0.033 0.000 0.624 57 G HN 0.643 nan 8.290 nan 0.000 0.543 58 C N -0.120 119.157 119.300 -0.037 0.000 2.413 58 C HA 0.155 4.614 4.460 -0.000 0.000 0.276 58 C C 2.554 177.509 174.990 -0.057 0.000 1.248 58 C CA 1.783 60.781 59.018 -0.033 0.000 1.742 58 C CB -0.986 26.743 27.740 -0.018 0.000 2.017 58 C HN 1.194 nan 8.230 nan 0.000 0.481 59 V N -2.078 117.769 119.914 -0.112 0.000 3.070 59 V HA 0.284 4.404 4.120 -0.000 0.000 0.345 59 V C 1.356 177.326 176.094 -0.207 0.000 1.403 59 V CA 0.200 62.382 62.300 -0.197 0.000 1.155 59 V CB -0.550 31.027 31.823 -0.410 0.000 1.140 59 V HN 0.307 nan 8.190 nan 0.000 0.505 60 E N 2.513 122.644 120.200 -0.114 0.000 2.077 60 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 60 E C 2.200 178.792 176.600 -0.014 0.000 0.989 60 E CA 1.639 58.000 56.400 -0.065 0.000 0.800 60 E CB -0.528 29.149 29.700 -0.037 0.000 0.746 60 E HN 0.675 nan 8.360 nan 0.000 0.452 61 G N 1.742 110.526 108.800 -0.028 0.000 2.476 61 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 61 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 61 G C 1.798 176.738 174.900 0.067 0.000 1.164 61 G CA 1.759 46.860 45.100 0.001 0.000 0.768 61 G HN 0.418 nan 8.290 nan 0.000 0.560 62 A N -0.023 122.811 122.820 0.024 0.000 1.873 62 A HA 0.088 4.408 4.320 -0.000 0.000 0.215 62 A C 2.624 180.262 177.584 0.090 0.000 1.186 62 A CA 1.990 54.074 52.037 0.079 0.000 0.616 62 A CB -0.629 18.432 19.000 0.103 0.000 0.823 62 A HN 0.324 nan 8.150 nan 0.000 0.442 63 V N -1.346 118.550 119.914 -0.029 0.000 2.427 63 V HA -0.276 3.843 4.120 -0.000 0.000 0.248 63 V C 2.343 178.471 176.094 0.056 0.000 1.051 63 V CA 1.988 64.285 62.300 -0.006 0.000 1.048 63 V CB -1.226 30.532 31.823 -0.108 0.000 0.666 63 V HN 0.682 nan 8.190 nan 0.000 0.456 64 Y N 1.815 122.096 120.300 -0.031 0.000 2.097 64 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 64 Y C 2.381 178.281 175.900 0.000 0.000 1.152 64 Y CA 2.239 60.331 58.100 -0.015 0.000 1.136 64 Y CB -0.350 38.100 38.460 -0.017 0.000 0.975 64 Y HN 0.304 nan 8.280 nan 0.000 0.498 65 D N 0.038 120.568 120.400 0.216 0.000 2.117 65 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 65 D C 2.159 178.467 176.300 0.014 0.000 0.987 65 D CA 1.335 55.406 54.000 0.119 0.000 0.829 65 D CB -0.621 40.267 40.800 0.146 0.000 0.961 65 D HN 0.393 nan 8.370 nan 0.000 0.460 66 L N 1.004 122.250 121.223 0.039 0.000 2.046 66 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 66 L C 2.093 178.937 176.870 -0.043 0.000 1.077 66 L CA 1.686 56.539 54.840 0.022 0.000 0.747 66 L CB -0.818 41.289 42.059 0.081 0.000 0.896 66 L HN -0.023 nan 8.230 nan 0.000 0.432 67 A N -1.699 121.071 122.820 -0.084 0.000 1.933 67 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 67 A C 2.235 179.725 177.584 -0.158 0.000 1.175 67 A CA 2.176 54.135 52.037 -0.129 0.000 0.628 67 A CB -1.143 17.762 19.000 -0.158 0.000 0.814 67 A HN 0.516 nan 8.150 nan 0.000 0.444 68 T N -0.522 113.904 114.554 -0.212 0.000 2.708 68 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 68 T C 1.860 176.507 174.700 -0.088 0.000 1.037 68 T CA 1.486 63.479 62.100 -0.178 0.000 1.146 68 T CB -0.239 68.511 68.868 -0.197 0.000 0.865 68 T HN 0.681 nan 8.240 nan 0.000 0.435 69 E N 0.440 120.604 120.200 -0.060 0.000 2.110 69 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 69 E C 2.201 178.776 176.600 -0.041 0.000 0.988 69 E CA 0.824 57.203 56.400 -0.035 0.000 0.804 69 E CB -0.046 29.644 29.700 -0.018 0.000 0.745 69 E HN 0.251 nan 8.360 nan 0.000 0.458 70 V N 0.529 120.409 119.914 -0.056 0.000 2.407 70 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 70 V C 2.374 178.437 176.094 -0.051 0.000 1.055 70 V CA 1.331 63.594 62.300 -0.062 0.000 1.049 70 V CB -0.155 31.613 31.823 -0.092 0.000 0.662 70 V HN 0.207 nan 8.190 nan 0.000 0.455 71 V N 0.343 120.225 119.914 -0.053 0.000 2.407 71 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 71 V C 2.668 178.746 176.094 -0.027 0.000 1.055 71 V CA 1.885 64.162 62.300 -0.038 0.000 1.049 71 V CB -1.206 30.590 31.823 -0.045 0.000 0.662 71 V HN 0.551 nan 8.190 nan 0.000 0.455 72 A N 1.149 123.952 122.820 -0.029 0.000 1.858 72 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 72 A C 2.500 180.075 177.584 -0.014 0.000 1.190 72 A CA 2.641 54.667 52.037 -0.019 0.000 0.617 72 A CB -1.037 17.952 19.000 -0.017 0.000 0.827 72 A HN 0.621 nan 8.150 nan 0.000 0.443 73 T N -4.118 110.426 114.554 -0.016 0.000 3.014 73 T HA 0.334 4.683 4.350 -0.000 0.000 0.263 73 T C 1.592 176.286 174.700 -0.009 0.000 1.078 73 T CA 1.238 63.332 62.100 -0.011 0.000 1.135 73 T CB -0.403 68.458 68.868 -0.011 0.000 0.895 73 T HN 1.772 nan 8.240 nan 0.000 0.480 74 G N 1.217 110.008 108.800 -0.015 0.000 2.166 74 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 74 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 74 G C 0.150 175.043 174.900 -0.011 0.000 0.986 74 G CA 0.464 45.557 45.100 -0.011 0.000 0.683 74 G HN 0.742 nan 8.290 nan 0.000 0.527 75 T N 2.696 117.240 114.554 -0.017 0.000 2.749 75 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 75 T C -2.143 172.529 174.700 -0.048 0.000 0.970 75 T CA -0.917 61.176 62.100 -0.012 0.000 0.980 75 T CB 2.275 71.144 68.868 0.001 0.000 0.924 75 T HN 0.111 nan 8.240 nan 0.000 0.456 76 P HA 0.400 nan 4.420 nan 0.000 0.272 76 P C -1.014 176.189 177.300 -0.160 0.000 1.223 76 P CA -0.443 62.538 63.100 -0.198 0.000 0.784 76 P CB 0.641 32.271 31.700 -0.116 0.000 0.923 77 V N 3.082 122.801 119.914 -0.324 0.000 2.733 77 V HA 0.237 4.357 4.120 -0.000 0.000 0.306 77 V C -0.479 175.583 176.094 -0.053 0.000 1.084 77 V CA -0.754 61.482 62.300 -0.108 0.000 0.905 77 V CB 2.124 33.903 31.823 -0.072 0.000 1.010 77 V HN 0.355 nan 8.190 nan 0.000 0.424 78 L N 4.697 126.029 121.223 0.181 0.000 2.276 78 L HA 0.628 4.968 4.340 -0.000 0.000 0.286 78 L C -0.241 176.682 176.870 0.088 0.000 1.061 78 L CA 0.659 55.646 54.840 0.245 0.000 0.807 78 L CB 1.096 43.316 42.059 0.269 0.000 1.177 78 L HN 0.634 nan 8.230 nan 0.000 0.429 79 Q N 4.370 124.206 119.800 0.060 0.000 2.356 79 Q HA 0.430 4.769 4.340 -0.000 0.000 0.270 79 Q C -1.286 174.640 176.000 -0.123 0.000 1.058 79 Q CA -0.586 55.166 55.803 -0.084 0.000 0.802 79 Q CB 2.453 31.125 28.738 -0.111 0.000 1.303 79 Q HN 0.707 nan 8.270 nan 0.000 0.444 80 R N 2.244 122.593 120.500 -0.252 0.000 2.393 80 R HA 0.549 4.889 4.340 -0.000 0.000 0.310 80 R C -1.262 174.823 176.300 -0.358 0.000 0.968 80 R CA -0.165 55.845 56.100 -0.150 0.000 0.867 80 R CB 0.791 31.062 30.300 -0.047 0.000 1.124 80 R HN 0.491 nan 8.270 nan 0.000 0.450 81 Y N 1.574 121.902 120.300 0.047 0.000 2.524 81 Y HA 0.784 5.334 4.550 -0.000 0.000 0.344 81 Y C 0.727 176.654 175.900 0.046 0.000 1.012 81 Y CA -0.212 57.912 58.100 0.039 0.000 1.068 81 Y CB 2.789 41.269 38.460 0.033 0.000 1.249 81 Y HN 0.880 nan 8.280 nan 0.000 0.468 97 G N -1.296 107.542 108.800 0.063 0.000 2.663 97 G HA2 0.262 4.222 3.960 -0.000 0.000 0.686 97 G HA3 0.262 4.222 3.960 -0.000 0.000 0.686 97 G C -0.505 174.464 174.900 0.115 0.000 1.246 97 G CA -0.311 44.842 45.100 0.089 0.000 0.795 97 G HN 1.254 nan 8.290 nan 0.000 0.627 98 I N 0.524 121.196 120.570 0.169 0.000 2.336 98 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 98 I C -0.045 176.210 176.117 0.230 0.000 0.991 98 I CA -0.758 60.668 61.300 0.210 0.000 1.227 98 I CB 1.485 39.629 38.000 0.239 0.000 1.366 98 I HN 0.442 nan 8.210 nan 0.000 0.466 99 L N 5.863 127.209 121.223 0.204 0.000 2.346 99 L HA 0.496 4.836 4.340 -0.000 0.000 0.276 99 L C -0.842 176.144 176.870 0.193 0.000 1.006 99 L CA -0.163 54.773 54.840 0.160 0.000 0.817 99 L CB 1.691 43.838 42.059 0.147 0.000 1.272 99 L HN 0.415 nan 8.230 nan 0.000 0.421 100 D N 3.508 123.977 120.400 0.114 0.000 2.349 100 D HA 0.449 5.088 4.640 -0.000 0.000 0.232 100 D C -0.948 175.401 176.300 0.081 0.000 1.071 100 D CA 0.022 54.087 54.000 0.108 0.000 0.832 100 D CB 2.113 42.958 40.800 0.075 0.000 1.086 100 D HN 0.143 nan 8.370 nan 0.000 0.504 101 V N 3.483 123.494 119.914 0.161 0.000 2.448 101 V HA 0.317 4.437 4.120 -0.000 0.000 0.295 101 V C -0.384 175.819 176.094 0.181 0.000 1.025 101 V CA -0.965 61.422 62.300 0.146 0.000 0.859 101 V CB 1.483 33.425 31.823 0.197 0.000 0.988 101 V HN 0.330 nan 8.190 nan 0.000 0.431 102 F N 5.593 125.526 119.950 -0.029 0.000 2.411 102 F HA 0.659 5.185 4.527 -0.001 0.000 0.350 102 F C -0.132 175.680 175.800 0.020 0.000 1.114 102 F CA -0.512 57.485 58.000 -0.006 0.000 1.135 102 F CB 1.332 40.314 39.000 -0.030 0.000 1.120 102 F HN 0.262 nan 8.300 nan 0.000 0.495 103 V N 6.482 126.082 119.914 -0.524 0.000 2.448 103 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 103 V C -0.639 175.100 176.094 -0.591 0.000 1.025 103 V CA -0.687 61.384 62.300 -0.381 0.000 0.859 103 V CB 1.371 33.081 31.823 -0.188 0.000 0.988 103 V HN 0.772 nan 8.190 nan 0.000 0.431 104 E N 5.922 125.915 120.200 -0.346 0.000 2.367 104 E HA 0.674 5.024 4.350 -0.000 0.000 0.273 104 E C -3.157 173.400 176.600 -0.071 0.000 0.903 104 E CA -2.440 53.810 56.400 -0.250 0.000 0.764 104 E CB 3.189 32.811 29.700 -0.130 0.000 1.252 104 E HN 0.395 nan 8.360 nan 0.000 0.446 105 P HA 0.229 nan 4.420 nan 0.000 0.292 105 P C -0.769 176.593 177.300 0.103 0.000 1.287 105 P CA -0.602 62.512 63.100 0.024 0.000 0.800 105 P CB 1.410 33.116 31.700 0.009 0.000 0.945 106 V N 3.202 123.205 119.914 0.148 0.000 2.444 106 V HA 0.631 4.750 4.120 -0.000 0.000 0.294 106 V C 0.237 176.494 176.094 0.271 0.000 1.022 106 V CA -0.099 62.366 62.300 0.275 0.000 0.850 106 V CB 1.381 33.385 31.823 0.302 0.000 0.992 106 V HN 0.888 nan 8.190 nan 0.000 0.426 107 S N 2.947 118.836 115.700 0.315 0.000 2.643 107 S HA 0.387 4.857 4.470 -0.000 0.000 0.270 107 S C 0.231 174.870 174.600 0.065 0.000 1.166 107 S CA -0.772 57.512 58.200 0.140 0.000 0.815 107 S CB 1.851 65.064 63.200 0.022 0.000 1.139 107 S HN 0.481 nan 8.310 nan 0.000 0.472 108 Q N 0.459 119.968 119.800 -0.485 0.000 2.181 108 Q HA -0.065 4.274 4.340 -0.000 0.000 0.205 108 Q C 1.690 177.642 176.000 -0.081 0.000 0.980 108 Q CA 1.382 56.859 55.803 -0.543 0.000 0.862 108 Q CB -0.193 28.040 28.738 -0.841 0.000 0.905 108 Q HN 0.543 nan 8.270 nan 0.000 0.429 109 K N -0.211 120.155 120.400 -0.056 0.000 2.062 109 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 109 K C 2.277 178.928 176.600 0.085 0.000 1.051 109 K CA 1.752 58.045 56.287 0.010 0.000 0.941 109 K CB -0.060 32.433 32.500 -0.012 0.000 0.719 109 K HN 0.354 nan 8.250 nan 0.000 0.440 110 T N -2.138 112.495 114.554 0.130 0.000 3.054 110 T HA -0.008 4.341 4.350 -0.000 0.000 0.259 110 T C 0.524 175.367 174.700 0.238 0.000 1.092 110 T CA 0.255 62.442 62.100 0.146 0.000 1.121 110 T CB 0.102 69.046 68.868 0.127 0.000 0.912 110 T HN -0.035 nan 8.240 nan 0.000 0.489 111 F N 2.158 122.227 119.950 0.199 0.000 2.794 111 F HA 0.476 5.002 4.527 -0.001 0.000 0.353 111 F C -2.762 173.262 175.800 0.374 0.000 1.371 111 F CA -3.433 54.713 58.000 0.243 0.000 1.173 111 F CB 1.937 41.081 39.000 0.241 0.000 1.693 111 F HN -0.114 nan 8.300 nan 0.000 0.606 112 P HA -0.100 nan 4.420 nan 0.000 0.223 112 P C 0.790 178.356 177.300 0.442 0.000 1.151 112 P CA 1.251 64.644 63.100 0.489 0.000 0.787 112 P CB 0.327 32.190 31.700 0.272 0.000 0.788 113 Q N -1.425 118.582 119.800 0.345 0.000 2.403 113 Q HA 0.052 4.392 4.340 -0.000 0.000 0.203 113 Q C 1.649 177.469 176.000 -0.300 0.000 0.932 113 Q CA 0.122 55.990 55.803 0.108 0.000 0.945 113 Q CB -0.674 28.206 28.738 0.237 0.000 1.045 113 Q HN 0.105 nan 8.270 nan 0.000 0.511 114 L N 0.208 120.954 121.223 -0.796 0.000 2.083 114 L HA -0.025 4.314 4.340 -0.000 0.000 0.209 114 L C 1.839 177.995 176.870 -1.190 0.000 1.083 114 L CA 2.137 56.158 54.840 -1.365 0.000 0.752 114 L CB -1.127 39.766 42.059 -1.942 0.000 0.899 114 L HN 0.272 nan 8.230 nan 0.000 0.433 115 G N -1.131 106.882 108.800 -1.311 0.000 2.418 115 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 115 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 115 G C 1.582 176.269 174.900 -0.355 0.000 1.158 115 G CA 0.793 45.449 45.100 -0.741 0.000 0.771 115 G HN 0.610 nan 8.290 nan 0.000 0.545 116 A N 0.539 123.211 122.820 -0.246 0.000 1.929 116 A HA 0.165 4.484 4.320 -0.000 0.000 0.216 116 A C 2.361 179.867 177.584 -0.130 0.000 1.176 116 A CA 0.960 52.926 52.037 -0.119 0.000 0.628 116 A CB -0.263 18.715 19.000 -0.036 0.000 0.816 116 A HN 0.369 nan 8.150 nan 0.000 0.444 117 I N -0.964 119.478 120.570 -0.213 0.000 2.315 117 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 117 I C 2.697 178.655 176.117 -0.265 0.000 1.117 117 I CA 1.149 62.319 61.300 -0.216 0.000 1.404 117 I CB -0.309 37.510 38.000 -0.302 0.000 1.071 117 I HN 0.310 nan 8.210 nan 0.000 0.419 118 R N 1.117 121.419 120.500 -0.330 0.000 2.091 118 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 118 R C 1.619 177.811 176.300 -0.179 0.000 1.136 118 R CA 1.939 57.868 56.100 -0.284 0.000 0.959 118 R CB -0.362 29.751 30.300 -0.312 0.000 0.856 118 R HN 0.362 nan 8.270 nan 0.000 0.437 119 D N 0.583 120.897 120.400 -0.144 0.000 2.123 119 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 119 D C 1.526 177.791 176.300 -0.058 0.000 0.976 119 D CA 0.939 54.889 54.000 -0.084 0.000 0.831 119 D CB -0.361 40.401 40.800 -0.064 0.000 0.974 119 D HN 0.245 nan 8.370 nan 0.000 0.469 120 D N 0.913 121.286 120.400 -0.044 0.000 2.126 120 D HA -0.161 4.479 4.640 -0.000 0.000 0.190 120 D C 2.353 178.641 176.300 -0.021 0.000 1.001 120 D CA 0.691 54.691 54.000 0.001 0.000 0.841 120 D CB -0.323 40.515 40.800 0.064 0.000 0.949 120 D HN 0.264 nan 8.370 nan 0.000 0.446 121 I N 1.021 121.548 120.570 -0.072 0.000 2.163 121 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 121 I C 2.443 178.533 176.117 -0.044 0.000 1.085 121 I CA 1.282 62.540 61.300 -0.070 0.000 1.347 121 I CB -0.202 37.708 38.000 -0.149 0.000 1.044 121 I HN -0.019 nan 8.210 nan 0.000 0.408 122 E N 0.583 120.750 120.200 -0.055 0.000 2.051 122 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 122 E C 2.112 178.700 176.600 -0.021 0.000 0.991 122 E CA 1.359 57.737 56.400 -0.038 0.000 0.799 122 E CB -0.185 29.489 29.700 -0.044 0.000 0.748 122 E HN 0.511 nan 8.360 nan 0.000 0.449 123 A N 0.265 123.074 122.820 -0.018 0.000 2.239 123 A HA -0.101 4.219 4.320 -0.000 0.000 0.209 123 A C 0.385 177.971 177.584 0.003 0.000 1.171 123 A CA 0.459 52.492 52.037 -0.007 0.000 0.768 123 A CB 0.032 19.027 19.000 -0.008 0.000 0.790 123 A HN 0.199 nan 8.150 nan 0.000 0.478 124 Q N -1.495 118.308 119.800 0.005 0.000 2.489 124 Q HA -0.189 4.150 4.340 -0.000 0.000 0.259 124 Q C -0.531 175.486 176.000 0.028 0.000 0.934 124 Q CA 1.079 56.891 55.803 0.016 0.000 1.131 124 Q CB -1.954 26.793 28.738 0.015 0.000 1.472 124 Q HN 0.834 nan 8.270 nan 0.000 0.560 125 R N 2.182 122.703 120.500 0.036 0.000 2.248 125 R HA 0.271 4.611 4.340 -0.000 0.000 0.328 125 R C -1.993 174.358 176.300 0.085 0.000 1.067 125 R CA -1.547 54.592 56.100 0.065 0.000 0.924 125 R CB 0.359 30.707 30.300 0.080 0.000 1.013 125 R HN -0.037 nan 8.270 nan 0.000 0.454 126 P HA -0.066 nan 4.420 nan 0.000 0.264 126 P C -0.602 176.734 177.300 0.060 0.000 1.183 126 P CA 0.256 63.396 63.100 0.066 0.000 0.763 126 P CB 0.923 32.652 31.700 0.048 0.000 0.807 127 V N 1.863 121.786 119.914 0.014 0.000 3.048 127 V HA 0.758 4.878 4.120 -0.000 0.000 0.303 127 V C -1.596 174.491 176.094 -0.011 0.000 1.214 127 V CA -0.721 61.497 62.300 -0.136 0.000 0.984 127 V CB 2.262 33.966 31.823 -0.198 0.000 1.054 127 V HN 0.771 nan 8.190 nan 0.000 0.430 128 A N 4.457 127.223 122.820 -0.089 0.000 2.454 128 A HA 0.934 5.254 4.320 -0.000 0.000 0.302 128 A C -1.510 176.065 177.584 -0.014 0.000 1.079 128 A CA -0.594 51.415 52.037 -0.045 0.000 0.731 128 A CB 2.247 21.182 19.000 -0.108 0.000 1.299 128 A HN 1.249 nan 8.150 nan 0.000 0.413 129 V N 1.134 121.059 119.914 0.018 0.000 2.444 129 V HA 0.669 4.789 4.120 -0.000 0.000 0.294 129 V C 0.252 176.322 176.094 -0.040 0.000 1.022 129 V CA -0.283 62.046 62.300 0.049 0.000 0.850 129 V CB 1.396 33.340 31.823 0.202 0.000 0.992 129 V HN 1.284 nan 8.190 nan 0.000 0.426 130 A N 3.629 126.418 122.820 -0.050 0.000 2.258 130 A HA 0.802 5.122 4.320 -0.000 0.000 0.316 130 A C 0.084 177.637 177.584 -0.051 0.000 1.279 130 A CA -0.385 51.612 52.037 -0.067 0.000 0.876 130 A CB 0.620 19.585 19.000 -0.058 0.000 1.170 130 A HN 0.739 nan 8.150 nan 0.000 0.520 131 T N 1.992 116.523 114.554 -0.038 0.000 2.812 131 T HA 0.426 4.776 4.350 -0.000 0.000 0.282 131 T C -0.113 174.527 174.700 -0.099 0.000 0.990 131 T CA -0.481 61.573 62.100 -0.076 0.000 0.960 131 T CB 1.393 70.207 68.868 -0.090 0.000 0.948 131 T HN 0.401 nan 8.240 nan 0.000 0.438 132 V N 5.007 124.879 119.914 -0.071 0.000 2.450 132 V HA 0.120 4.240 4.120 -0.000 0.000 0.281 132 V C 1.473 177.473 176.094 -0.157 0.000 1.019 132 V CA 0.149 62.441 62.300 -0.013 0.000 1.062 132 V CB -0.310 31.577 31.823 0.106 0.000 0.979 132 V HN 0.936 nan 8.190 nan 0.000 0.477 133 I N 1.339 121.798 120.570 -0.185 0.000 4.057 133 I HA 0.372 4.542 4.170 -0.000 0.000 0.334 133 I C 0.370 176.502 176.117 0.024 0.000 1.308 133 I CA 0.242 61.354 61.300 -0.313 0.000 1.125 133 I CB 0.750 38.491 38.000 -0.431 0.000 1.034 133 I HN 0.550 nan 8.210 nan 0.000 0.401 134 T N 1.659 116.267 114.554 0.090 0.000 3.105 134 T HA 0.472 4.821 4.350 -0.000 0.000 0.321 134 T C -1.411 173.402 174.700 0.189 0.000 1.135 134 T CA -0.398 61.776 62.100 0.124 0.000 1.053 134 T CB 1.743 70.657 68.868 0.076 0.000 1.133 134 T HN 0.272 nan 8.240 nan 0.000 0.463 135 H N 2.736 121.831 119.070 0.042 0.000 3.121 135 H HA 0.231 4.787 4.556 -0.000 0.000 0.337 135 H C -2.382 172.918 175.328 -0.047 0.000 1.198 135 H CA -1.163 54.873 56.048 -0.018 0.000 1.274 135 H CB 2.626 32.397 29.762 0.014 0.000 1.954 135 H HN 0.365 nan 8.280 nan 0.000 0.531 136 P HA -0.057 nan 4.420 nan 0.000 0.226 136 P C 0.223 177.528 177.300 0.009 0.000 1.153 136 P CA 0.822 63.846 63.100 -0.128 0.000 0.777 136 P CB 0.476 32.039 31.700 -0.228 0.000 0.794 137 D N 0.041 120.541 120.400 0.166 0.000 2.467 137 D HA 0.337 4.977 4.640 -0.000 0.000 0.220 137 D C 1.216 177.640 176.300 0.206 0.000 1.103 137 D CA -0.565 53.523 54.000 0.147 0.000 0.886 137 D CB 0.950 41.772 40.800 0.036 0.000 1.025 137 D HN -0.119 nan 8.370 nan 0.000 0.514 138 A N 3.764 126.676 122.820 0.152 0.000 2.042 138 A HA -0.263 4.056 4.320 -0.000 0.000 0.222 138 A C 1.882 179.569 177.584 0.172 0.000 1.167 138 A CA 1.551 53.678 52.037 0.150 0.000 0.649 138 A CB -0.360 18.701 19.000 0.102 0.000 0.809 138 A HN 0.680 nan 8.150 nan 0.000 0.457 139 Q N -2.371 117.545 119.800 0.193 0.000 2.297 139 Q HA -0.161 4.178 4.340 -0.000 0.000 0.204 139 Q C 1.526 177.631 176.000 0.175 0.000 0.962 139 Q CA 1.017 56.919 55.803 0.165 0.000 0.879 139 Q CB -0.133 28.692 28.738 0.146 0.000 0.947 139 Q HN 0.900 nan 8.270 nan 0.000 0.462 140 W N 0.684 121.934 121.300 -0.083 0.000 2.519 140 W HA 0.044 4.704 4.660 0.000 0.000 0.266 140 W C 0.293 176.761 176.519 -0.086 0.000 1.253 140 W CA 0.173 57.408 57.345 -0.184 0.000 1.274 140 W CB 0.098 29.235 29.460 -0.539 0.000 1.114 140 W HN -0.018 nan 8.180 nan 0.000 0.596 141 I N 0.962 121.661 120.570 0.215 0.000 2.533 141 I HA 0.195 4.364 4.170 -0.000 0.000 0.284 141 I C 1.547 177.777 176.117 0.187 0.000 1.109 141 I CA 1.182 62.604 61.300 0.203 0.000 1.412 141 I CB 0.258 38.399 38.000 0.236 0.000 1.396 141 I HN 0.278 nan 8.210 nan 0.000 0.543 142 G N 5.020 113.944 108.800 0.207 0.000 2.195 142 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.246 142 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.246 142 G C 0.487 175.413 174.900 0.042 0.000 0.984 142 G CA -0.518 44.719 45.100 0.228 0.000 0.633 142 G HN 0.566 nan 8.290 nan 0.000 0.525 143 R N 0.770 121.254 120.500 -0.027 0.000 2.643 143 R HA 0.520 4.860 4.340 -0.000 0.000 0.270 143 R C 0.859 177.084 176.300 -0.124 0.000 1.061 143 R CA 0.650 56.679 56.100 -0.119 0.000 1.107 143 R CB 0.423 30.592 30.300 -0.219 0.000 0.999 143 R HN 0.698 nan 8.270 nan 0.000 0.460 144 R N 0.972 121.381 120.500 -0.152 0.000 2.764 144 R HA 0.479 4.819 4.340 -0.000 0.000 0.270 144 R C -1.849 174.380 176.300 -0.118 0.000 1.014 144 R CA -0.952 55.062 56.100 -0.142 0.000 0.904 144 R CB 1.008 31.187 30.300 -0.203 0.000 1.236 144 R HN 0.293 nan 8.270 nan 0.000 0.466 145 L N 1.329 122.502 121.223 -0.083 0.000 2.381 145 L HA 0.552 4.892 4.340 -0.000 0.000 0.268 145 L C -1.134 175.724 176.870 -0.020 0.000 0.997 145 L CA -0.845 53.965 54.840 -0.051 0.000 0.818 145 L CB 2.520 44.545 42.059 -0.056 0.000 1.310 145 L HN 0.552 nan 8.230 nan 0.000 0.416 146 V N 4.231 124.151 119.914 0.010 0.000 2.384 146 V HA 0.598 4.718 4.120 -0.000 0.000 0.287 146 V C -0.501 175.576 176.094 -0.029 0.000 1.020 146 V CA -0.722 61.585 62.300 0.011 0.000 0.850 146 V CB 1.839 33.705 31.823 0.072 0.000 0.987 146 V HN 0.444 nan 8.190 nan 0.000 0.436 147 V N 4.837 124.679 119.914 -0.121 0.000 2.495 147 V HA 0.568 4.687 4.120 -0.000 0.000 0.298 147 V C -0.571 175.359 176.094 -0.275 0.000 1.031 147 V CA -0.611 61.626 62.300 -0.106 0.000 0.871 147 V CB 1.756 33.538 31.823 -0.069 0.000 0.988 147 V HN 0.957 nan 8.190 nan 0.000 0.432 148 H N 1.011 120.089 119.070 0.014 0.000 2.812 148 H HA 0.409 4.965 4.556 -0.000 0.000 0.355 148 H C 1.104 176.437 175.328 0.009 0.000 1.207 148 H CA -0.302 55.753 56.048 0.013 0.000 1.217 148 H CB 1.697 31.465 29.762 0.011 0.000 1.874 148 H HN 0.572 nan 8.280 nan 0.000 0.581 149 T N -0.070 114.578 114.554 0.156 0.000 2.720 149 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 149 T C 0.855 175.598 174.700 0.072 0.000 1.037 149 T CA 1.864 64.014 62.100 0.083 0.000 1.144 149 T CB -0.145 68.765 68.868 0.069 0.000 0.864 149 T HN 0.724 nan 8.240 nan 0.000 0.444 150 D N 0.769 121.219 120.400 0.084 0.000 2.398 150 D HA 0.110 4.750 4.640 -0.000 0.000 0.210 150 D C 0.537 176.862 176.300 0.042 0.000 1.094 150 D CA -0.037 53.990 54.000 0.046 0.000 0.839 150 D CB 0.370 41.181 40.800 0.018 0.000 0.963 150 D HN 0.684 nan 8.370 nan 0.000 0.506 151 E N -0.797 119.452 120.200 0.082 0.000 2.422 151 E HA 0.484 4.834 4.350 -0.000 0.000 0.280 151 E C -2.020 174.653 176.600 0.121 0.000 1.091 151 E CA -1.125 55.320 56.400 0.075 0.000 0.849 151 E CB 2.423 32.144 29.700 0.033 0.000 1.353 151 E HN -0.102 nan 8.360 nan 0.000 0.449 152 V N 0.165 120.132 119.914 0.087 0.000 2.891 152 V HA 0.850 4.970 4.120 -0.000 0.000 0.304 152 V C -1.685 174.444 176.094 0.059 0.000 1.171 152 V CA 0.221 62.567 62.300 0.077 0.000 0.943 152 V CB 1.482 33.325 31.823 0.033 0.000 1.037 152 V HN 1.120 nan 8.190 nan 0.000 0.427 153 A N 4.317 127.176 122.820 0.064 0.000 2.356 153 A HA 1.051 5.371 4.320 -0.000 0.000 0.323 153 A C 0.427 178.022 177.584 0.018 0.000 1.119 153 A CA 0.031 52.097 52.037 0.048 0.000 0.790 153 A CB 1.310 20.358 19.000 0.080 0.000 1.273 153 A HN 2.831 nan 8.150 nan 0.000 0.452 154 G N -0.482 108.319 108.800 0.001 0.000 2.795 154 G HA2 0.351 4.311 3.960 -0.000 0.000 0.664 154 G HA3 0.351 4.311 3.960 -0.000 0.000 0.664 154 G C -0.148 174.713 174.900 -0.065 0.000 1.381 154 G CA 0.106 45.187 45.100 -0.032 0.000 0.853 154 G HN 2.170 nan 8.290 nan 0.000 0.545 155 S N -1.079 114.556 115.700 -0.108 0.000 2.540 155 S HA 0.600 5.069 4.470 -0.000 0.000 0.275 155 S C 0.843 175.295 174.600 -0.246 0.000 1.123 155 S CA -0.394 57.714 58.200 -0.154 0.000 0.907 155 S CB 1.473 64.585 63.200 -0.146 0.000 1.081 155 S HN 1.084 nan 8.310 nan 0.000 0.476 156 L N 3.920 124.964 121.223 -0.299 0.000 2.156 156 L HA 0.344 4.684 4.340 -0.000 0.000 0.208 156 L C 2.083 178.387 176.870 -0.943 0.000 1.095 156 L CA 2.337 56.880 54.840 -0.495 0.000 0.770 156 L CB -1.076 40.784 42.059 -0.331 0.000 0.914 156 L HN 1.189 nan 8.230 nan 0.000 0.439 157 G N -1.312 107.102 108.800 -0.644 0.000 2.151 157 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.140 157 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.140 157 G C 0.201 174.965 174.900 -0.227 0.000 1.020 157 G CA 0.183 44.935 45.100 -0.580 0.000 0.688 157 G HN 0.555 nan 8.290 nan 0.000 0.500 158 S N -0.892 114.738 115.700 -0.117 0.000 2.570 158 S HA 0.603 5.073 4.470 -0.000 0.000 0.286 158 S C 1.231 175.841 174.600 0.017 0.000 1.143 158 S CA 0.919 59.152 58.200 0.055 0.000 0.921 158 S CB 1.048 64.407 63.200 0.266 0.000 1.108 158 S HN 0.874 nan 8.310 nan 0.000 0.456 159 S N 3.697 119.405 115.700 0.013 0.000 2.383 159 S HA -0.139 4.330 4.470 -0.000 0.000 0.229 159 S C 1.792 176.393 174.600 0.002 0.000 1.030 159 S CA 1.302 59.501 58.200 -0.001 0.000 1.002 159 S CB -0.436 62.767 63.200 0.005 0.000 0.829 159 S HN 0.772 nan 8.310 nan 0.000 0.467 160 R N 1.285 121.798 120.500 0.022 0.000 2.073 160 R HA 0.008 4.348 4.340 -0.000 0.000 0.229 160 R C 2.515 178.807 176.300 -0.014 0.000 1.120 160 R CA 1.099 57.208 56.100 0.014 0.000 0.967 160 R CB -0.534 29.786 30.300 0.033 0.000 0.862 160 R HN 0.406 nan 8.270 nan 0.000 0.436 161 A N 1.716 124.546 122.820 0.017 0.000 1.851 161 A HA -0.225 4.094 4.320 -0.000 0.000 0.216 161 A C 1.685 179.208 177.584 -0.100 0.000 1.195 161 A CA 2.056 54.075 52.037 -0.030 0.000 0.622 161 A CB -0.746 18.344 19.000 0.150 0.000 0.831 161 A HN 0.402 nan 8.150 nan 0.000 0.444 162 D N 0.080 120.440 120.400 -0.066 0.000 2.123 162 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 162 D C 2.214 178.478 176.300 -0.060 0.000 0.992 162 D CA 1.592 55.548 54.000 -0.073 0.000 0.833 162 D CB -0.549 40.214 40.800 -0.062 0.000 0.954 162 D HN 0.458 nan 8.370 nan 0.000 0.455 163 A N 1.249 124.042 122.820 -0.045 0.000 1.877 163 A HA -0.056 4.263 4.320 -0.000 0.000 0.216 163 A C 2.367 179.933 177.584 -0.030 0.000 1.186 163 A CA 2.446 54.467 52.037 -0.027 0.000 0.620 163 A CB -0.788 18.205 19.000 -0.012 0.000 0.822 163 A HN 0.254 nan 8.150 nan 0.000 0.443 164 A N -0.757 122.027 122.820 -0.060 0.000 1.873 164 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 164 A C 2.242 179.807 177.584 -0.032 0.000 1.186 164 A CA 1.773 53.785 52.037 -0.042 0.000 0.616 164 A CB -0.937 17.999 19.000 -0.106 0.000 0.823 164 A HN 0.392 nan 8.150 nan 0.000 0.442 165 V N -0.157 119.676 119.914 -0.135 0.000 2.358 165 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 165 V C 2.741 178.827 176.094 -0.013 0.000 1.047 165 V CA 2.407 64.666 62.300 -0.068 0.000 1.035 165 V CB -1.253 30.495 31.823 -0.126 0.000 0.658 165 V HN 0.611 nan 8.190 nan 0.000 0.452 166 T N -0.159 114.379 114.554 -0.028 0.000 2.684 166 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 166 T C 1.584 176.287 174.700 0.004 0.000 1.036 166 T CA 2.071 64.163 62.100 -0.013 0.000 1.148 166 T CB -0.411 68.451 68.868 -0.011 0.000 0.863 166 T HN 0.512 nan 8.240 nan 0.000 0.436 167 D N 0.944 121.352 120.400 0.014 0.000 2.084 167 D HA -0.091 4.549 4.640 -0.000 0.000 0.194 167 D C 2.061 178.380 176.300 0.032 0.000 0.990 167 D CA 1.078 55.093 54.000 0.025 0.000 0.826 167 D CB -0.269 40.550 40.800 0.033 0.000 0.971 167 D HN 0.265 nan 8.370 nan 0.000 0.453 168 D N 0.012 120.445 120.400 0.055 0.000 2.149 168 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 168 D C 1.973 178.285 176.300 0.020 0.000 0.990 168 D CA 1.232 55.268 54.000 0.059 0.000 0.839 168 D CB -0.453 40.424 40.800 0.128 0.000 0.948 168 D HN 0.192 nan 8.370 nan 0.000 0.460 169 A N 1.295 124.119 122.820 0.007 0.000 1.858 169 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 169 A C 2.170 179.734 177.584 -0.034 0.000 1.190 169 A CA 1.341 53.359 52.037 -0.032 0.000 0.617 169 A CB -0.471 18.503 19.000 -0.042 0.000 0.827 169 A HN 0.112 nan 8.150 nan 0.000 0.443 170 R N -0.898 119.593 120.500 -0.014 0.000 2.117 170 R HA -0.153 4.186 4.340 -0.000 0.000 0.243 170 R C 2.347 178.643 176.300 -0.005 0.000 1.143 170 R CA 1.267 57.362 56.100 -0.007 0.000 0.968 170 R CB -0.743 29.562 30.300 0.008 0.000 0.863 170 R HN 0.559 nan 8.270 nan 0.000 0.444 171 G N 1.215 110.015 108.800 -0.000 0.000 2.418 171 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 171 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 171 G C 1.498 176.392 174.900 -0.010 0.000 1.158 171 G CA 0.330 45.432 45.100 0.002 0.000 0.771 171 G HN 0.133 nan 8.290 nan 0.000 0.545 172 L N -0.349 120.858 121.223 -0.027 0.000 2.083 172 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 172 L C 2.691 179.526 176.870 -0.059 0.000 1.083 172 L CA 0.438 55.248 54.840 -0.049 0.000 0.752 172 L CB -0.371 41.639 42.059 -0.083 0.000 0.899 172 L HN 0.229 nan 8.230 nan 0.000 0.433 173 L N 0.313 121.501 121.223 -0.059 0.000 2.046 173 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 173 L C 2.623 179.475 176.870 -0.030 0.000 1.077 173 L CA 2.000 56.805 54.840 -0.057 0.000 0.747 173 L CB -0.717 41.312 42.059 -0.050 0.000 0.896 173 L HN 0.133 nan 8.230 nan 0.000 0.432 174 A N -0.635 122.177 122.820 -0.013 0.000 1.972 174 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 174 A C 2.256 179.842 177.584 0.003 0.000 1.169 174 A CA 1.542 53.581 52.037 0.003 0.000 0.635 174 A CB -0.951 18.056 19.000 0.012 0.000 0.810 174 A HN 0.554 nan 8.150 nan 0.000 0.446 175 A N -1.813 121.004 122.820 -0.005 0.000 2.251 175 A HA 0.427 4.746 4.320 -0.000 0.000 0.209 175 A C 1.753 179.322 177.584 -0.024 0.000 1.187 175 A CA 1.089 53.124 52.037 -0.003 0.000 0.823 175 A CB -0.902 18.101 19.000 0.004 0.000 0.846 175 A HN 1.831 nan 8.150 nan 0.000 0.486 176 G N -0.296 108.479 108.800 -0.042 0.000 2.203 176 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.263 176 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.263 176 G C 0.224 175.071 174.900 -0.089 0.000 1.012 176 G CA 0.575 45.634 45.100 -0.067 0.000 0.749 176 G HN 0.657 nan 8.290 nan 0.000 0.512 177 R N -0.064 120.383 120.500 -0.087 0.000 2.428 177 R HA 0.615 4.955 4.340 -0.000 0.000 0.294 177 R C -0.229 175.980 176.300 -0.151 0.000 1.000 177 R CA -0.344 55.700 56.100 -0.093 0.000 0.960 177 R CB 1.384 31.649 30.300 -0.057 0.000 1.076 177 R HN 0.162 nan 8.270 nan 0.000 0.475 178 S N 1.569 117.178 115.700 -0.152 0.000 2.472 178 S HA 0.423 4.893 4.470 -0.000 0.000 0.303 178 S C -0.730 173.798 174.600 -0.120 0.000 1.099 178 S CA -0.721 57.334 58.200 -0.241 0.000 1.077 178 S CB 1.631 64.729 63.200 -0.170 0.000 1.031 178 S HN 0.521 nan 8.310 nan 0.000 0.487 179 E N 0.768 120.839 120.200 -0.214 0.000 2.396 179 E HA 0.325 4.675 4.350 -0.000 0.000 0.280 179 E C -1.735 174.911 176.600 0.077 0.000 1.065 179 E CA -0.572 55.834 56.400 0.010 0.000 0.831 179 E CB 1.522 31.202 29.700 -0.032 0.000 1.272 179 E HN 0.352 nan 8.360 nan 0.000 0.443 180 V N 3.137 123.166 119.914 0.191 0.000 2.432 180 V HA 0.358 4.478 4.120 -0.000 0.000 0.275 180 V C -0.237 175.888 176.094 0.052 0.000 1.043 180 V CA -0.340 62.068 62.300 0.180 0.000 0.925 180 V CB 0.571 32.492 31.823 0.162 0.000 0.985 180 V HN 0.422 nan 8.190 nan 0.000 0.466 181 L N 4.374 125.617 121.223 0.032 0.000 2.325 181 L HA 0.621 4.961 4.340 -0.000 0.000 0.278 181 L C 0.292 177.067 176.870 -0.157 0.000 1.023 181 L CA -0.222 54.564 54.840 -0.090 0.000 0.811 181 L CB 1.892 43.916 42.059 -0.057 0.000 1.249 181 L HN 0.526 nan 8.230 nan 0.000 0.431 182 T N 0.708 115.052 114.554 -0.351 0.000 2.888 182 T HA 0.688 5.038 4.350 -0.000 0.000 0.284 182 T C -1.147 173.206 174.700 -0.579 0.000 1.017 182 T CA -0.385 61.548 62.100 -0.279 0.000 1.022 182 T CB 1.080 69.869 68.868 -0.132 0.000 1.013 182 T HN 0.240 nan 8.240 nan 0.000 0.465 183 Y N -0.553 119.754 120.300 0.011 0.000 2.655 183 Y HA 0.582 5.132 4.550 -0.000 0.000 0.336 183 Y C 0.734 176.619 175.900 -0.026 0.000 1.154 183 Y CA -1.290 56.813 58.100 0.007 0.000 1.055 183 Y CB 1.236 39.717 38.460 0.035 0.000 1.295 183 Y HN 0.835 nan 8.280 nan 0.000 0.465 184 G N 0.513 109.405 108.800 0.153 0.000 2.634 184 G HA2 0.318 4.278 3.960 -0.000 0.000 0.255 184 G HA3 0.318 4.278 3.960 -0.000 0.000 0.255 184 G C -2.187 172.706 174.900 -0.011 0.000 1.205 184 G CA -1.249 43.870 45.100 0.032 0.000 0.884 184 G HN 0.426 nan 8.290 nan 0.000 0.549 185 P HA 0.062 nan 4.420 nan 0.000 0.239 185 P C 0.170 177.384 177.300 -0.144 0.000 1.184 185 P CA 1.176 64.096 63.100 -0.299 0.000 0.760 185 P CB 0.484 31.953 31.700 -0.385 0.000 0.884 186 D N -2.003 118.378 120.400 -0.033 0.000 2.594 186 D HA 0.235 4.874 4.640 -0.000 0.000 0.256 186 D C 0.992 177.325 176.300 0.056 0.000 1.393 186 D CA 0.128 54.147 54.000 0.032 0.000 0.797 186 D CB -0.150 40.668 40.800 0.029 0.000 1.110 186 D HN -0.006 nan 8.370 nan 0.000 0.495 187 G N 1.349 110.174 108.800 0.041 0.000 2.138 187 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.193 187 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.193 187 G C -0.071 174.884 174.900 0.092 0.000 0.998 187 G CA -0.106 44.970 45.100 -0.041 0.000 0.668 187 G HN 0.327 nan 8.290 nan 0.000 0.516 188 Q N 1.066 120.947 119.800 0.135 0.000 2.296 188 Q HA 0.430 4.769 4.340 -0.000 0.000 0.262 188 Q C 0.220 176.343 176.000 0.206 0.000 0.981 188 Q CA -0.369 55.515 55.803 0.134 0.000 0.905 188 Q CB 1.281 30.062 28.738 0.072 0.000 1.186 188 Q HN 0.304 nan 8.270 nan 0.000 0.399 189 R N 2.189 122.796 120.500 0.177 0.000 2.522 189 R HA 0.023 4.363 4.340 -0.000 0.000 0.284 189 R C 0.472 176.803 176.300 0.051 0.000 1.032 189 R CA 0.263 56.445 56.100 0.137 0.000 1.049 189 R CB 0.121 30.481 30.300 0.099 0.000 0.956 189 R HN 0.808 nan 8.270 nan 0.000 0.422 190 R N -0.596 119.896 120.500 -0.013 0.000 3.840 190 R HA -0.166 4.174 4.340 -0.000 0.000 0.464 190 R C 0.806 177.097 176.300 -0.016 0.000 0.986 190 R CA 1.127 57.211 56.100 -0.026 0.000 1.305 190 R CB -1.445 28.851 30.300 -0.008 0.000 1.950 190 R HN 0.878 nan 8.270 nan 0.000 0.526 191 G N -0.180 108.624 108.800 0.006 0.000 2.695 191 G HA2 0.519 4.478 3.960 -0.000 0.000 0.213 191 G HA3 0.519 4.478 3.960 -0.000 0.000 0.213 191 G C -0.704 174.187 174.900 -0.015 0.000 1.406 191 G CA -0.155 44.945 45.100 0.000 0.000 1.049 191 G HN 0.118 nan 8.290 nan 0.000 0.573 192 E N -2.280 117.907 120.200 -0.022 0.000 2.430 192 E HA 0.501 4.851 4.350 -0.000 0.000 0.279 192 E C -0.351 176.215 176.600 -0.056 0.000 1.003 192 E CA 0.009 56.388 56.400 -0.034 0.000 0.801 192 E CB 2.044 31.721 29.700 -0.038 0.000 1.313 192 E HN 1.491 nan 8.360 nan 0.000 0.459 196 V N 0.610 120.633 119.914 0.182 0.000 2.735 196 V HA 0.795 4.915 4.120 -0.000 0.000 0.310 196 V C -1.466 174.718 176.094 0.150 0.000 1.061 196 V CA -0.784 61.600 62.300 0.140 0.000 0.913 196 V CB 1.665 33.579 31.823 0.152 0.000 1.005 196 V HN 0.678 nan 8.190 nan 0.000 0.428 197 F N 5.012 124.918 119.950 -0.073 0.000 2.420 197 F HA 0.792 5.319 4.527 -0.000 0.000 0.342 197 F C -0.371 175.399 175.800 -0.051 0.000 1.113 197 F CA -0.738 57.219 58.000 -0.070 0.000 1.059 197 F CB 1.803 40.738 39.000 -0.109 0.000 1.128 197 F HN 0.499 nan 8.300 nan 0.000 0.475 198 V N 5.215 124.626 119.914 -0.839 0.000 2.384 198 V HA 0.358 4.477 4.120 -0.000 0.000 0.287 198 V C -0.480 174.965 176.094 -1.082 0.000 1.020 198 V CA -0.625 61.276 62.300 -0.665 0.000 0.850 198 V CB 1.378 32.988 31.823 -0.356 0.000 0.987 198 V HN 0.796 nan 8.190 nan 0.000 0.436 199 S N 4.290 119.549 115.700 -0.735 0.000 2.520 199 S HA 0.472 4.942 4.470 -0.000 0.000 0.324 199 S C -0.147 174.104 174.600 -0.580 0.000 1.069 199 S CA -0.404 57.418 58.200 -0.630 0.000 1.121 199 S CB 0.947 64.016 63.200 -0.218 0.000 0.971 199 S HN 0.652 nan 8.310 nan 0.000 0.463 200 S N 4.323 119.681 115.700 -0.571 0.000 2.475 200 S HA 0.441 4.911 4.470 -0.000 0.000 0.281 200 S C -1.273 172.980 174.600 -0.578 0.000 1.198 200 S CA -0.341 57.600 58.200 -0.431 0.000 1.063 200 S CB 0.172 63.218 63.200 -0.257 0.000 0.972 200 S HN 0.726 nan 8.310 nan 0.000 0.486 201 Y N 1.773 122.032 120.300 -0.068 0.000 2.721 201 Y HA 0.560 5.110 4.550 -0.000 0.000 0.328 201 Y C 0.379 176.251 175.900 -0.046 0.000 1.003 201 Y CA -0.723 57.346 58.100 -0.052 0.000 1.275 201 Y CB 0.497 38.928 38.460 -0.049 0.000 1.097 201 Y HN 0.702 nan 8.280 nan 0.000 0.514 202 A N 4.086 126.932 122.820 0.044 0.000 2.320 202 A HA 0.865 5.185 4.320 -0.000 0.000 0.334 202 A C -2.561 175.039 177.584 0.025 0.000 1.147 202 A CA -1.920 50.131 52.037 0.024 0.000 0.820 202 A CB 0.703 19.695 19.000 -0.012 0.000 1.218 202 A HN 0.403 nan 8.150 nan 0.000 0.482 203 P HA 0.231 nan 4.420 nan 0.000 0.272 203 P C -0.507 176.790 177.300 -0.005 0.000 1.240 203 P CA -0.512 62.597 63.100 0.015 0.000 0.791 203 P CB 0.360 32.071 31.700 0.019 0.000 0.978 204 R N 1.622 122.114 120.500 -0.014 0.000 2.566 204 R HA 0.040 4.379 4.340 -0.000 0.000 0.273 204 R C -1.862 174.423 176.300 -0.024 0.000 0.981 204 R CA -0.564 55.512 56.100 -0.040 0.000 1.091 204 R CB -0.964 29.319 30.300 -0.028 0.000 0.924 204 R HN 0.474 nan 8.270 nan 0.000 0.411 205 P HA 0.138 nan 4.420 nan 0.000 0.276 205 P C -0.584 176.826 177.300 0.183 0.000 1.252 205 P CA -0.334 62.783 63.100 0.028 0.000 0.802 205 P CB 0.760 32.434 31.700 -0.043 0.000 1.035 209 V N 3.348 122.907 119.914 -0.592 0.000 2.357 209 V HA 0.473 4.593 4.120 -0.000 0.000 0.284 209 V C -0.647 175.097 176.094 -0.583 0.000 1.018 209 V CA -0.181 61.844 62.300 -0.458 0.000 0.841 209 V CB 1.458 33.057 31.823 -0.373 0.000 0.991 209 V HN 0.364 nan 8.190 nan 0.000 0.437 210 F N 2.959 122.846 119.950 -0.105 0.000 2.385 210 F HA 0.749 5.276 4.527 -0.000 0.000 0.360 210 F C 0.819 176.542 175.800 -0.128 0.000 1.122 210 F CA -0.443 57.486 58.000 -0.118 0.000 1.090 210 F CB 1.721 40.690 39.000 -0.051 0.000 1.150 210 F HN 0.675 nan 8.300 nan 0.000 0.472 211 G N 2.097 110.865 108.800 -0.053 0.000 3.152 211 G HA2 0.278 4.238 3.960 -0.000 0.000 0.666 211 G HA3 0.278 4.238 3.960 -0.000 0.000 0.666 211 G C -0.414 174.409 174.900 -0.128 0.000 1.205 211 G CA -0.668 44.371 45.100 -0.102 0.000 1.178 211 G HN 1.024 nan 8.290 nan 0.000 0.510 212 A N 3.372 126.117 122.820 -0.125 0.000 3.117 212 A HA 0.613 4.933 4.320 -0.000 0.000 0.255 212 A C 1.246 178.984 177.584 0.257 0.000 1.583 212 A CA 0.238 52.285 52.037 0.016 0.000 1.234 212 A CB -0.878 18.213 19.000 0.152 0.000 1.076 212 A HN 1.638 nan 8.150 nan 0.000 0.653 213 I N -3.783 116.880 120.570 0.155 0.000 3.021 213 I HA 0.345 4.515 4.170 -0.000 0.000 0.303 213 I C 0.617 176.945 176.117 0.352 0.000 1.044 213 I CA -0.771 60.661 61.300 0.221 0.000 1.266 213 I CB 0.414 38.493 38.000 0.131 0.000 1.447 213 I HN 0.101 nan 8.210 nan 0.000 0.593 214 D N 1.323 121.898 120.400 0.291 0.000 2.133 214 D HA -0.231 4.409 4.640 -0.000 0.000 0.195 214 D C 1.544 178.015 176.300 0.284 0.000 0.997 214 D CA 1.677 55.817 54.000 0.234 0.000 0.840 214 D CB -0.353 40.535 40.800 0.148 0.000 0.947 214 D HN 0.663 nan 8.370 nan 0.000 0.452 215 F N 1.506 121.532 119.950 0.127 0.000 2.271 215 F HA -0.221 4.305 4.527 -0.000 0.000 0.302 215 F C 2.085 177.949 175.800 0.107 0.000 1.063 215 F CA 1.044 59.101 58.000 0.096 0.000 1.362 215 F CB -0.378 38.660 39.000 0.063 0.000 1.060 215 F HN -0.041 nan 8.300 nan 0.000 0.521 216 A N 0.408 123.217 122.820 -0.019 0.000 1.978 216 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 216 A C 2.527 180.056 177.584 -0.092 0.000 1.170 216 A CA 1.782 53.707 52.037 -0.187 0.000 0.636 216 A CB -1.525 17.328 19.000 -0.245 0.000 0.810 216 A HN 0.519 nan 8.150 nan 0.000 0.448 217 A N 0.022 122.995 122.820 0.256 0.000 1.873 217 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 217 A C 2.552 180.138 177.584 0.004 0.000 1.193 217 A CA 2.531 54.707 52.037 0.230 0.000 0.629 217 A CB -1.178 17.927 19.000 0.174 0.000 0.826 217 A HN 1.133 nan 8.150 nan 0.000 0.447 218 A N -0.652 122.114 122.820 -0.091 0.000 1.858 218 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 218 A C 2.239 179.686 177.584 -0.229 0.000 1.190 218 A CA 1.921 53.879 52.037 -0.131 0.000 0.617 218 A CB -1.163 17.792 19.000 -0.076 0.000 0.827 218 A HN 0.501 nan 8.150 nan 0.000 0.443 219 V N 0.061 119.697 119.914 -0.463 0.000 2.324 219 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 219 V C 3.030 179.001 176.094 -0.206 0.000 1.060 219 V CA 2.197 64.273 62.300 -0.373 0.000 1.042 219 V CB -1.389 30.144 31.823 -0.483 0.000 0.650 219 V HN 0.634 nan 8.190 nan 0.000 0.450 220 A N -0.871 121.844 122.820 -0.175 0.000 1.972 220 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 220 A C 2.188 179.754 177.584 -0.029 0.000 1.169 220 A CA 1.858 53.832 52.037 -0.105 0.000 0.635 220 A CB -0.432 18.512 19.000 -0.094 0.000 0.810 220 A HN 0.657 nan 8.150 nan 0.000 0.446 221 Q N -0.840 118.951 119.800 -0.015 0.000 2.079 221 Q HA -0.184 4.155 4.340 -0.000 0.000 0.200 221 Q C 2.287 178.327 176.000 0.065 0.000 0.974 221 Q CA 1.388 57.209 55.803 0.030 0.000 0.840 221 Q CB -0.200 28.548 28.738 0.016 0.000 0.898 221 Q HN 0.583 nan 8.270 nan 0.000 0.430 222 Q N -0.098 119.709 119.800 0.013 0.000 2.096 222 Q HA -0.134 4.205 4.340 -0.000 0.000 0.204 222 Q C 2.214 178.292 176.000 0.130 0.000 0.982 222 Q CA 1.702 57.534 55.803 0.048 0.000 0.850 222 Q CB -0.688 28.035 28.738 -0.026 0.000 0.901 222 Q HN 0.520 nan 8.270 nan 0.000 0.422 223 G N 0.892 109.728 108.800 0.060 0.000 2.459 223 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 223 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 223 G C 1.591 176.609 174.900 0.196 0.000 1.183 223 G CA 1.611 46.778 45.100 0.111 0.000 0.776 223 G HN 0.476 nan 8.290 nan 0.000 0.552 224 A N 0.429 123.326 122.820 0.129 0.000 1.883 224 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 224 A C 2.232 179.892 177.584 0.128 0.000 1.186 224 A CA 1.784 53.887 52.037 0.111 0.000 0.624 224 A CB -0.725 18.326 19.000 0.085 0.000 0.822 224 A HN 0.448 nan 8.150 nan 0.000 0.444 225 F N 0.300 120.265 119.950 0.024 0.000 2.154 225 F HA -0.151 4.376 4.527 -0.000 0.000 0.301 225 F C 1.660 177.470 175.800 0.016 0.000 1.087 225 F CA 1.777 59.786 58.000 0.015 0.000 1.274 225 F CB -0.129 38.877 39.000 0.010 0.000 1.009 225 F HN 0.132 nan 8.300 nan 0.000 0.485 226 L N -0.281 121.045 121.223 0.170 0.000 2.599 226 L HA 0.183 4.523 4.340 -0.000 0.000 0.230 226 L C 1.666 178.475 176.870 -0.102 0.000 1.141 226 L CA 0.678 55.555 54.840 0.061 0.000 0.877 226 L CB -0.755 41.442 42.059 0.230 0.000 1.009 226 L HN 0.430 nan 8.230 nan 0.000 0.447 227 G N -1.553 107.197 108.800 -0.085 0.000 2.141 227 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.242 227 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.242 227 G C -0.008 174.782 174.900 -0.183 0.000 0.982 227 G CA -0.453 44.558 45.100 -0.149 0.000 0.662 227 G HN 0.225 nan 8.290 nan 0.000 0.527 228 Y N 0.402 120.685 120.300 -0.027 0.000 2.326 228 Y HA 0.509 5.059 4.550 -0.000 0.000 0.333 228 Y C 1.497 177.383 175.900 -0.023 0.000 1.240 228 Y CA -0.395 57.691 58.100 -0.024 0.000 1.365 228 Y CB 0.589 39.032 38.460 -0.028 0.000 1.289 228 Y HN 0.030 nan 8.280 nan 0.000 0.548 229 R N 1.799 122.385 120.500 0.143 0.000 2.267 229 R HA 0.317 4.656 4.340 -0.000 0.000 0.319 229 R C -1.296 175.043 176.300 0.065 0.000 1.067 229 R CA -0.378 55.769 56.100 0.079 0.000 0.936 229 R CB 0.517 30.851 30.300 0.056 0.000 1.006 229 R HN 0.383 nan 8.270 nan 0.000 0.452 230 V N 3.678 123.602 119.914 0.016 0.000 2.394 230 V HA 0.185 4.305 4.120 -0.000 0.000 0.282 230 V C 0.303 176.342 176.094 -0.092 0.000 1.031 230 V CA -0.413 61.855 62.300 -0.052 0.000 0.881 230 V CB 1.754 33.532 31.823 -0.076 0.000 0.982 230 V HN 0.714 nan 8.190 nan 0.000 0.451 231 T N 4.809 119.280 114.554 -0.138 0.000 2.767 231 T HA 0.523 4.872 4.350 -0.000 0.000 0.284 231 T C -0.187 174.303 174.700 -0.351 0.000 0.973 231 T CA -0.323 61.658 62.100 -0.198 0.000 0.996 231 T CB 1.443 70.229 68.868 -0.137 0.000 0.927 231 T HN 0.349 nan 8.240 nan 0.000 0.456 232 V N 2.835 122.523 119.914 -0.377 0.000 2.472 232 V HA 0.585 4.705 4.120 -0.000 0.000 0.290 232 V C 0.053 175.871 176.094 -0.459 0.000 1.037 232 V CA -0.721 61.278 62.300 -0.502 0.000 0.908 232 V CB 1.419 32.825 31.823 -0.696 0.000 0.985 232 V HN 1.088 nan 8.190 nan 0.000 0.454 233 C N 4.534 123.553 119.300 -0.470 0.000 2.686 233 C HA 0.776 5.236 4.460 -0.000 0.000 0.318 233 C C -1.613 173.251 174.990 -0.209 0.000 1.160 233 C CA -0.252 58.548 59.018 -0.364 0.000 1.396 233 C CB 0.892 28.362 27.740 -0.450 0.000 1.924 233 C HN 1.050 nan 8.230 nan 0.000 0.471 234 D N 2.455 122.737 120.400 -0.197 0.000 2.769 234 D HA 0.413 5.052 4.640 -0.000 0.000 0.219 234 D C 0.257 176.387 176.300 -0.283 0.000 1.245 234 D CA 0.111 53.962 54.000 -0.249 0.000 0.801 234 D CB 2.360 43.056 40.800 -0.172 0.000 1.598 234 D HN 0.695 nan 8.370 nan 0.000 0.485 235 A N 3.016 125.536 122.820 -0.500 0.000 2.067 235 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 235 A C 0.927 178.379 177.584 -0.220 0.000 1.156 235 A CA 0.623 52.390 52.037 -0.451 0.000 0.683 235 A CB 0.041 18.546 19.000 -0.824 0.000 0.808 235 A HN 0.421 nan 8.150 nan 0.000 0.455 236 R N 0.294 120.710 120.500 -0.140 0.000 2.196 236 R HA 0.293 4.633 4.340 -0.000 0.000 0.340 236 R C -2.124 174.235 176.300 0.098 0.000 1.043 236 R CA -1.740 54.392 56.100 0.054 0.000 0.883 236 R CB 0.610 31.055 30.300 0.241 0.000 1.078 236 R HN 0.139 nan 8.270 nan 0.000 0.462 237 P HA -0.094 nan 4.420 nan 0.000 0.226 237 P C 0.969 178.275 177.300 0.011 0.000 1.153 237 P CA 0.540 63.654 63.100 0.024 0.000 0.777 237 P CB 0.291 31.997 31.700 0.009 0.000 0.794 238 V N -1.443 118.458 119.914 -0.022 0.000 2.358 238 V HA -0.204 3.915 4.120 -0.000 0.000 0.246 238 V C 2.073 178.042 176.094 -0.208 0.000 1.047 238 V CA 1.729 63.933 62.300 -0.161 0.000 1.035 238 V CB -1.304 30.341 31.823 -0.296 0.000 0.658 238 V HN -0.005 nan 8.190 nan 0.000 0.452 239 F N 0.879 120.831 119.950 0.003 0.000 2.098 239 F HA 0.204 4.731 4.527 -0.000 0.000 0.294 239 F C 1.777 177.645 175.800 0.115 0.000 1.107 239 F CA 0.867 58.894 58.000 0.045 0.000 1.234 239 F CB -0.502 38.520 39.000 0.035 0.000 1.002 239 F HN 0.039 nan 8.300 nan 0.000 0.472 240 A N 0.542 123.509 122.820 0.244 0.000 2.671 240 A HA 0.505 4.825 4.320 -0.000 0.000 0.306 240 A C -0.285 177.374 177.584 0.124 0.000 1.473 240 A CA 0.300 52.439 52.037 0.169 0.000 1.155 240 A CB -0.674 18.343 19.000 0.029 0.000 1.123 240 A HN 0.163 nan 8.150 nan 0.000 0.545 241 T N 1.736 116.401 114.554 0.186 0.000 3.071 241 T HA 0.236 4.586 4.350 -0.000 0.000 0.311 241 T C 1.329 176.091 174.700 0.103 0.000 1.042 241 T CA -0.125 62.026 62.100 0.085 0.000 1.028 241 T CB 1.515 70.390 68.868 0.011 0.000 1.068 241 T HN 0.520 nan 8.240 nan 0.000 0.451 242 T N 2.260 116.850 114.554 0.060 0.000 2.685 242 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 242 T C 2.285 176.992 174.700 0.012 0.000 1.034 242 T CA 1.766 63.896 62.100 0.051 0.000 1.149 242 T CB -0.267 68.614 68.868 0.023 0.000 0.860 242 T HN 0.741 nan 8.240 nan 0.000 0.449 243 A N 1.937 124.741 122.820 -0.027 0.000 1.908 243 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 243 A C 2.361 179.860 177.584 -0.142 0.000 1.181 243 A CA 1.487 53.483 52.037 -0.069 0.000 0.627 243 A CB -0.456 18.502 19.000 -0.070 0.000 0.818 243 A HN 0.535 nan 8.150 nan 0.000 0.445 244 R N -2.262 118.098 120.500 -0.233 0.000 2.240 244 R HA 0.097 4.436 4.340 -0.000 0.000 0.203 244 R C -0.582 175.199 176.300 -0.864 0.000 1.011 244 R CA 0.556 56.329 56.100 -0.545 0.000 1.007 244 R CB 0.005 29.892 30.300 -0.687 0.000 0.911 244 R HN 0.499 nan 8.270 nan 0.000 0.468 245 F N 0.040 119.975 119.950 -0.025 0.000 2.646 245 F HA 0.345 4.872 4.527 -0.000 0.000 0.336 245 F C -2.015 173.767 175.800 -0.030 0.000 1.437 245 F CA -2.452 55.529 58.000 -0.032 0.000 1.142 245 F CB 1.660 40.632 39.000 -0.046 0.000 1.530 245 F HN -0.192 nan 8.300 nan 0.000 0.591 246 P HA -0.078 nan 4.420 nan 0.000 0.229 246 P C 1.704 179.033 177.300 0.048 0.000 1.160 246 P CA 1.173 64.296 63.100 0.039 0.000 0.777 246 P CB 0.201 31.902 31.700 0.002 0.000 0.814 247 T N -3.507 111.087 114.554 0.065 0.000 3.044 247 T HA 0.345 4.695 4.350 -0.000 0.000 0.250 247 T C 0.878 175.608 174.700 0.049 0.000 1.081 247 T CA -0.127 62.003 62.100 0.051 0.000 1.040 247 T CB -0.601 68.297 68.868 0.049 0.000 0.962 247 T HN -0.017 nan 8.240 nan 0.000 0.506 248 A N 1.574 124.434 122.820 0.066 0.000 2.462 248 A HA 0.327 4.647 4.320 -0.000 0.000 0.243 248 A C 1.169 178.758 177.584 0.008 0.000 1.076 248 A CA 0.202 52.250 52.037 0.018 0.000 0.773 248 A CB -0.080 18.910 19.000 -0.017 0.000 1.010 248 A HN 0.491 nan 8.150 nan 0.000 0.493 249 D N 0.575 120.972 120.400 -0.006 0.000 2.123 249 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 249 D C 0.628 176.924 176.300 -0.007 0.000 0.992 249 D CA 2.056 56.056 54.000 -0.001 0.000 0.833 249 D CB 0.268 41.069 40.800 0.003 0.000 0.954 249 D HN 0.731 nan 8.370 nan 0.000 0.455 250 E N -1.018 119.163 120.200 -0.031 0.000 2.335 250 E HA 0.390 4.740 4.350 -0.000 0.000 0.280 250 E C -1.902 174.645 176.600 -0.089 0.000 0.918 250 E CA -0.830 55.545 56.400 -0.040 0.000 0.765 250 E CB 1.743 31.429 29.700 -0.024 0.000 1.218 250 E HN -0.118 nan 8.360 nan 0.000 0.425 251 V N 3.649 123.520 119.914 -0.072 0.000 2.495 251 V HA 0.549 4.669 4.120 -0.000 0.000 0.298 251 V C -0.498 175.526 176.094 -0.117 0.000 1.031 251 V CA -0.649 61.591 62.300 -0.100 0.000 0.871 251 V CB 1.666 33.484 31.823 -0.009 0.000 0.988 251 V HN 0.561 nan 8.190 nan 0.000 0.432 252 V N 4.737 124.534 119.914 -0.196 0.000 2.876 252 V HA 0.558 4.677 4.120 -0.000 0.000 0.312 252 V C -0.666 175.323 176.094 -0.175 0.000 1.085 252 V CA -0.649 61.526 62.300 -0.209 0.000 0.945 252 V CB 2.669 34.249 31.823 -0.405 0.000 1.017 252 V HN 0.575 nan 8.190 nan 0.000 0.428 253 V N 3.624 123.475 119.914 -0.105 0.000 2.378 253 V HA 0.694 4.813 4.120 -0.000 0.000 0.288 253 V C -0.659 175.407 176.094 -0.047 0.000 1.016 253 V CA -0.085 62.168 62.300 -0.078 0.000 0.840 253 V CB 1.444 33.245 31.823 -0.035 0.000 0.994 253 V HN 0.973 nan 8.190 nan 0.000 0.431 254 D N 2.716 123.078 120.400 -0.064 0.000 2.710 254 D HA 0.240 4.880 4.640 -0.000 0.000 0.276 254 D C -1.607 174.696 176.300 0.005 0.000 1.267 254 D CA -0.619 53.406 54.000 0.041 0.000 0.772 254 D CB 1.450 42.315 40.800 0.107 0.000 1.299 254 D HN 0.295 nan 8.370 nan 0.000 0.421 255 W N 2.134 123.411 121.300 -0.038 0.000 2.446 255 W HA 0.253 4.913 4.660 -0.000 0.000 0.316 255 W C -1.385 175.080 176.519 -0.090 0.000 1.376 255 W CA -1.103 56.206 57.345 -0.061 0.000 1.300 255 W CB 0.417 29.797 29.460 -0.133 0.000 1.351 255 W HN 0.348 nan 8.180 nan 0.000 0.530 256 P HA -0.357 nan 4.420 nan 0.000 0.217 256 P C 1.748 178.998 177.300 -0.083 0.000 1.158 256 P CA 2.591 65.687 63.100 -0.007 0.000 0.887 256 P CB -0.105 31.474 31.700 -0.202 0.000 0.792 257 H N -0.939 118.154 119.070 0.039 0.000 2.423 257 H HA 0.021 4.577 4.556 -0.000 0.000 0.297 257 H C 1.891 177.261 175.328 0.070 0.000 1.075 257 H CA 1.146 57.201 56.048 0.012 0.000 1.342 257 H CB -0.667 29.120 29.762 0.043 0.000 1.395 257 H HN 0.104 nan 8.280 nan 0.000 0.530 258 R N -0.391 119.875 120.500 -0.390 0.000 2.073 258 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 258 R C 2.264 178.588 176.300 0.040 0.000 1.120 258 R CA 1.295 57.297 56.100 -0.163 0.000 0.967 258 R CB -0.409 29.794 30.300 -0.162 0.000 0.862 258 R HN 0.285 nan 8.270 nan 0.000 0.436 259 Y N 1.284 121.594 120.300 0.016 0.000 2.097 259 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 259 Y C 2.060 178.026 175.900 0.109 0.000 1.152 259 Y CA 1.530 59.688 58.100 0.096 0.000 1.136 259 Y CB -0.441 38.139 38.460 0.200 0.000 0.975 259 Y HN -0.013 nan 8.280 nan 0.000 0.498 260 L N 0.622 121.933 121.223 0.148 0.000 2.012 260 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 260 L C 2.479 179.333 176.870 -0.027 0.000 1.073 260 L CA 2.179 57.057 54.840 0.064 0.000 0.748 260 L CB -1.532 40.546 42.059 0.032 0.000 0.891 260 L HN 0.303 nan 8.230 nan 0.000 0.431 261 A N -0.592 122.222 122.820 -0.010 0.000 1.917 261 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 261 A C 2.442 179.998 177.584 -0.048 0.000 1.182 261 A CA 2.238 54.268 52.037 -0.011 0.000 0.633 261 A CB -1.196 17.813 19.000 0.015 0.000 0.819 261 A HN 0.590 nan 8.150 nan 0.000 0.448 262 A N -1.285 121.482 122.820 -0.088 0.000 1.897 262 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 262 A C 2.110 179.606 177.584 -0.147 0.000 1.181 262 A CA 1.533 53.505 52.037 -0.108 0.000 0.620 262 A CB -0.419 18.511 19.000 -0.117 0.000 0.821 262 A HN 0.515 nan 8.150 nan 0.000 0.443 263 Q N -0.070 119.588 119.800 -0.237 0.000 2.084 263 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 263 Q C 2.416 178.364 176.000 -0.087 0.000 0.978 263 Q CA 1.637 57.322 55.803 -0.198 0.000 0.844 263 Q CB -0.970 27.618 28.738 -0.250 0.000 0.898 263 Q HN 0.633 nan 8.270 nan 0.000 0.426 264 A N 1.454 124.238 122.820 -0.060 0.000 1.865 264 A HA -0.257 4.062 4.320 -0.000 0.000 0.217 264 A C 2.134 179.704 177.584 -0.024 0.000 1.191 264 A CA 2.013 54.036 52.037 -0.024 0.000 0.623 264 A CB -0.583 18.410 19.000 -0.012 0.000 0.826 264 A HN 0.360 nan 8.150 nan 0.000 0.444 265 E N 0.322 120.504 120.200 -0.031 0.000 2.153 265 E HA -0.040 4.309 4.350 -0.000 0.000 0.194 265 E C 1.603 178.188 176.600 -0.023 0.000 0.988 265 E CA 1.470 57.856 56.400 -0.024 0.000 0.811 265 E CB -0.417 29.268 29.700 -0.024 0.000 0.746 265 E HN 0.478 nan 8.360 nan 0.000 0.466 266 A N -0.521 122.279 122.820 -0.034 0.000 2.251 266 A HA 0.402 4.722 4.320 -0.000 0.000 0.209 266 A C 1.614 179.186 177.584 -0.019 0.000 1.187 266 A CA 0.639 52.660 52.037 -0.028 0.000 0.823 266 A CB -0.759 18.218 19.000 -0.038 0.000 0.846 266 A HN 0.442 nan 8.150 nan 0.000 0.486 267 G N -1.425 107.366 108.800 -0.015 0.000 2.283 267 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.280 267 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.280 267 G C 0.806 175.705 174.900 -0.002 0.000 1.029 267 G CA 0.476 45.573 45.100 -0.004 0.000 0.840 267 G HN 1.470 nan 8.290 nan 0.000 0.505 268 A N -0.632 122.179 122.820 -0.014 0.000 2.307 268 A HA 0.637 4.956 4.320 -0.000 0.000 0.218 268 A C 1.056 178.645 177.584 0.007 0.000 1.228 268 A CA 0.895 52.927 52.037 -0.008 0.000 0.857 268 A CB -0.171 18.811 19.000 -0.030 0.000 0.897 268 A HN 1.517 nan 8.150 nan 0.000 0.495 269 I N -2.171 118.406 120.570 0.013 0.000 2.545 269 I HA 0.715 4.884 4.170 -0.000 0.000 0.292 269 I C -1.247 174.892 176.117 0.038 0.000 1.040 269 I CA -1.090 60.231 61.300 0.035 0.000 1.068 269 I CB 2.220 40.246 38.000 0.043 0.000 1.251 269 I HN 0.094 nan 8.210 nan 0.000 0.424 270 D N 4.769 125.199 120.400 0.050 0.000 2.689 270 D HA 0.530 5.170 4.640 -0.000 0.000 0.255 270 D C 0.568 176.903 176.300 0.059 0.000 1.113 270 D CA -0.593 53.436 54.000 0.047 0.000 1.115 270 D CB 1.382 42.207 40.800 0.042 0.000 1.334 270 D HN 0.591 nan 8.370 nan 0.000 0.621 271 A N -0.958 121.894 122.820 0.053 0.000 2.235 271 A HA 0.026 4.346 4.320 -0.000 0.000 0.208 271 A C 1.398 179.028 177.584 0.076 0.000 1.172 271 A CA 0.237 52.310 52.037 0.060 0.000 0.786 271 A CB -0.596 18.433 19.000 0.049 0.000 0.804 271 A HN 0.461 nan 8.150 nan 0.000 0.479 272 R N -0.541 120.010 120.500 0.085 0.000 2.362 272 R HA 0.097 4.436 4.340 -0.000 0.000 0.227 272 R C -0.231 176.179 176.300 0.184 0.000 0.905 272 R CA 0.058 56.229 56.100 0.117 0.000 1.067 272 R CB -0.380 29.969 30.300 0.083 0.000 1.078 272 R HN 0.253 nan 8.270 nan 0.000 0.516 273 T N 1.719 116.359 114.554 0.143 0.000 2.932 273 T HA 0.165 4.515 4.350 -0.000 0.000 0.312 273 T C -0.070 174.700 174.700 0.116 0.000 1.071 273 T CA 0.275 62.458 62.100 0.138 0.000 1.128 273 T CB 1.644 70.574 68.868 0.105 0.000 0.984 273 T HN -0.167 nan 8.240 nan 0.000 0.549 274 V N 3.482 123.426 119.914 0.049 0.000 2.709 274 V HA 0.538 4.658 4.120 -0.000 0.000 0.308 274 V C -0.530 175.589 176.094 0.043 0.000 1.062 274 V CA -0.660 61.653 62.300 0.023 0.000 0.901 274 V CB 2.310 33.981 31.823 -0.254 0.000 1.003 274 V HN 0.680 nan 8.190 nan 0.000 0.425 275 V N 3.458 123.456 119.914 0.141 0.000 2.588 275 V HA 0.464 4.584 4.120 -0.000 0.000 0.304 275 V C -0.594 175.597 176.094 0.161 0.000 1.042 275 V CA -0.477 61.918 62.300 0.157 0.000 0.877 275 V CB 1.907 33.863 31.823 0.220 0.000 0.996 275 V HN 0.968 nan 8.190 nan 0.000 0.425 276 C N 4.666 124.045 119.300 0.133 0.000 2.319 276 C HA 0.574 5.034 4.460 -0.000 0.000 0.323 276 C C 0.227 175.326 174.990 0.181 0.000 1.277 276 C CA -0.880 58.216 59.018 0.130 0.000 1.517 276 C CB 1.049 28.822 27.740 0.056 0.000 2.206 276 C HN 0.623 nan 8.230 nan 0.000 0.486 277 V N 5.794 125.811 119.914 0.172 0.000 2.353 277 V HA 0.177 4.297 4.120 -0.000 0.000 0.264 277 V C 0.570 176.757 176.094 0.155 0.000 1.049 277 V CA 0.227 62.634 62.300 0.179 0.000 0.896 277 V CB 0.546 32.446 31.823 0.129 0.000 1.025 277 V HN 0.830 nan 8.190 nan 0.000 0.475 278 L N 3.549 124.860 121.223 0.148 0.000 2.741 278 L HA 0.265 4.605 4.340 -0.000 0.000 0.237 278 L C 0.843 177.794 176.870 0.135 0.000 1.178 278 L CA 0.380 55.316 54.840 0.160 0.000 0.973 278 L CB 0.391 42.544 42.059 0.158 0.000 1.255 278 L HN 0.682 nan 8.230 nan 0.000 0.498 279 T N -0.984 113.643 114.554 0.123 0.000 2.863 279 T HA 0.304 4.654 4.350 -0.000 0.000 0.285 279 T C 0.311 175.099 174.700 0.147 0.000 1.009 279 T CA -0.463 61.687 62.100 0.083 0.000 0.989 279 T CB 0.954 69.843 68.868 0.036 0.000 1.004 279 T HN 0.375 nan 8.240 nan 0.000 0.455 280 H N 2.056 121.160 119.070 0.056 0.000 2.475 280 H HA 0.288 4.844 4.556 -0.000 0.000 0.276 280 H C -0.470 174.884 175.328 0.044 0.000 1.126 280 H CA -0.601 55.476 56.048 0.048 0.000 1.023 280 H CB 0.094 29.876 29.762 0.033 0.000 1.669 280 H HN 0.432 nan 8.280 nan 0.000 0.573 281 D N 2.968 123.312 120.400 -0.095 0.000 2.339 281 D HA 0.094 4.734 4.640 -0.000 0.000 0.256 281 D C -1.635 174.651 176.300 -0.022 0.000 1.214 281 D CA -2.246 51.712 54.000 -0.070 0.000 0.877 281 D CB 2.058 42.861 40.800 0.004 0.000 1.111 281 D HN 0.090 nan 8.370 nan 0.000 0.478 282 P HA -0.126 nan 4.420 nan 0.000 0.219 282 P C 1.167 178.413 177.300 -0.090 0.000 1.146 282 P CA 0.959 64.035 63.100 -0.040 0.000 0.808 282 P CB 0.224 31.901 31.700 -0.038 0.000 0.779 283 K N -1.564 118.699 120.400 -0.227 0.000 2.209 283 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 283 K C 1.032 177.442 176.600 -0.317 0.000 1.048 283 K CA 1.340 57.403 56.287 -0.373 0.000 0.940 283 K CB -0.139 31.920 32.500 -0.734 0.000 0.729 283 K HN 0.095 nan 8.250 nan 0.000 0.451 284 F N 0.461 120.462 119.950 0.084 0.000 2.532 284 F HA 0.012 4.538 4.527 -0.000 0.000 0.278 284 F C 2.070 177.912 175.800 0.071 0.000 0.975 284 F CA 0.276 58.342 58.000 0.110 0.000 1.292 284 F CB -0.770 38.224 39.000 -0.009 0.000 1.112 284 F HN 0.049 nan 8.300 nan 0.000 0.703 285 D N 0.717 121.245 120.400 0.213 0.000 2.178 285 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 285 D C 1.969 178.304 176.300 0.060 0.000 0.980 285 D CA 1.202 55.274 54.000 0.119 0.000 0.842 285 D CB -0.890 39.975 40.800 0.109 0.000 0.948 285 D HN 0.194 nan 8.370 nan 0.000 0.472 286 V N 1.728 121.665 119.914 0.039 0.000 2.255 286 V HA -0.110 4.009 4.120 -0.000 0.000 0.243 286 V C -0.447 175.622 176.094 -0.041 0.000 1.038 286 V CA 1.955 64.251 62.300 -0.006 0.000 1.008 286 V CB -1.264 30.546 31.823 -0.022 0.000 0.645 286 V HN 0.202 nan 8.190 nan 0.000 0.449 287 P HA -0.190 nan 4.420 nan 0.000 0.215 287 P C 1.950 179.200 177.300 -0.084 0.000 1.157 287 P CA 1.414 64.382 63.100 -0.220 0.000 0.874 287 P CB -0.157 31.180 31.700 -0.604 0.000 0.790 288 L N -0.580 120.662 121.223 0.030 0.000 1.990 288 L HA -0.171 4.168 4.340 -0.000 0.000 0.213 288 L C 2.446 179.287 176.870 -0.048 0.000 1.072 288 L CA 1.871 56.704 54.840 -0.011 0.000 0.755 288 L CB -1.542 40.471 42.059 -0.077 0.000 0.889 288 L HN -0.138 nan 8.230 nan 0.000 0.432 289 L N -1.114 120.091 121.223 -0.029 0.000 2.217 289 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 289 L C 2.451 179.305 176.870 -0.027 0.000 1.107 289 L CA 0.821 55.646 54.840 -0.025 0.000 0.783 289 L CB -0.501 41.551 42.059 -0.012 0.000 0.919 289 L HN 0.368 nan 8.230 nan 0.000 0.442 290 E N -0.245 119.934 120.200 -0.035 0.000 2.077 290 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 290 E C 2.278 178.863 176.600 -0.025 0.000 0.989 290 E CA 1.355 57.734 56.400 -0.036 0.000 0.800 290 E CB -0.008 29.658 29.700 -0.056 0.000 0.746 290 E HN 0.264 nan 8.360 nan 0.000 0.452 291 V N 1.211 121.114 119.914 -0.018 0.000 2.270 291 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 291 V C 2.299 178.390 176.094 -0.005 0.000 1.043 291 V CA 1.952 64.251 62.300 -0.002 0.000 1.014 291 V CB -0.678 31.158 31.823 0.022 0.000 0.645 291 V HN 0.316 nan 8.190 nan 0.000 0.447 292 A N -0.377 122.435 122.820 -0.014 0.000 1.898 292 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 292 A C 2.105 179.687 177.584 -0.002 0.000 1.181 292 A CA 1.449 53.484 52.037 -0.003 0.000 0.620 292 A CB -0.537 18.460 19.000 -0.006 0.000 0.819 292 A HN 0.510 nan 8.150 nan 0.000 0.442 293 L N -1.180 120.036 121.223 -0.011 0.000 2.551 293 L HA -0.024 4.316 4.340 -0.000 0.000 0.228 293 L C 2.172 179.039 176.870 -0.005 0.000 1.153 293 L CA 0.568 55.402 54.840 -0.011 0.000 0.851 293 L CB -0.240 41.810 42.059 -0.015 0.000 0.959 293 L HN 0.329 nan 8.230 nan 0.000 0.451 294 R N -0.709 119.789 120.500 -0.003 0.000 2.397 294 R HA 0.263 4.603 4.340 -0.000 0.000 0.241 294 R C 0.176 176.479 176.300 0.005 0.000 0.914 294 R CA -0.225 55.874 56.100 -0.001 0.000 1.071 294 R CB 0.444 30.741 30.300 -0.005 0.000 1.116 294 R HN 0.222 nan 8.270 nan 0.000 0.524 295 L N 3.544 124.773 121.223 0.009 0.000 2.397 295 L HA 0.218 4.557 4.340 -0.000 0.000 0.271 295 L C -1.805 175.075 176.870 0.017 0.000 1.148 295 L CA -1.941 52.908 54.840 0.014 0.000 0.825 295 L CB 0.406 42.477 42.059 0.021 0.000 1.117 295 L HN -0.180 nan 8.230 nan 0.000 0.456 296 P HA -0.010 nan 4.420 nan 0.000 0.266 296 P C -1.004 176.312 177.300 0.026 0.000 1.193 296 P CA -0.293 62.819 63.100 0.020 0.000 0.770 296 P CB 0.405 32.116 31.700 0.019 0.000 0.836 297 D N 1.113 121.530 120.400 0.029 0.000 2.419 297 D HA 0.188 4.828 4.640 -0.000 0.000 0.236 297 D C 0.688 177.015 176.300 0.045 0.000 1.165 297 D CA 0.608 54.630 54.000 0.036 0.000 0.882 297 D CB 0.064 40.887 40.800 0.038 0.000 1.201 297 D HN 0.334 nan 8.370 nan 0.000 0.443 298 I N -2.951 117.651 120.570 0.053 0.000 3.264 298 I HA 0.658 4.828 4.170 -0.000 0.000 0.315 298 I C 0.559 176.726 176.117 0.083 0.000 1.154 298 I CA -1.197 60.145 61.300 0.069 0.000 0.962 298 I CB 1.989 40.032 38.000 0.072 0.000 1.265 298 I HN 0.276 nan 8.210 nan 0.000 0.463 299 A N 1.589 124.474 122.820 0.110 0.000 1.929 299 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 299 A C 0.406 178.107 177.584 0.194 0.000 1.176 299 A CA 1.464 53.580 52.037 0.132 0.000 0.628 299 A CB -0.254 18.828 19.000 0.136 0.000 0.816 299 A HN 0.792 nan 8.150 nan 0.000 0.444 300 Y N -1.915 118.389 120.300 0.007 0.000 2.424 300 Y HA 0.542 5.092 4.550 -0.000 0.000 0.323 300 Y C -1.770 174.134 175.900 0.005 0.000 1.174 300 Y CA -1.112 56.983 58.100 -0.008 0.000 1.060 300 Y CB 1.190 39.628 38.460 -0.037 0.000 1.314 300 Y HN 0.032 nan 8.280 nan 0.000 0.439 301 I N 6.038 126.321 120.570 -0.479 0.000 2.493 301 I HA 0.546 4.716 4.170 -0.000 0.000 0.279 301 I C 0.053 175.852 176.117 -0.530 0.000 1.045 301 I CA -0.524 60.587 61.300 -0.316 0.000 1.106 301 I CB 1.646 39.562 38.000 -0.140 0.000 1.216 301 I HN 0.793 nan 8.210 nan 0.000 0.459 302 G N 3.878 112.411 108.800 -0.444 0.000 2.400 302 G HA2 0.857 4.816 3.960 -0.000 0.000 0.333 302 G HA3 0.857 4.816 3.960 -0.000 0.000 0.333 302 G C -0.847 174.033 174.900 -0.032 0.000 1.143 302 G CA -0.377 44.551 45.100 -0.286 0.000 0.914 302 G HN 0.657 nan 8.290 nan 0.000 0.480 306 S N 0.920 116.569 115.700 -0.085 0.000 2.598 306 S HA 0.199 4.669 4.470 -0.000 0.000 0.256 306 S C 1.583 176.174 174.600 -0.014 0.000 1.350 306 S CA 0.214 58.378 58.200 -0.061 0.000 0.984 306 S CB 1.273 64.430 63.200 -0.072 0.000 0.930 306 S HN 0.805 nan 8.310 nan 0.000 0.577 307 R N 0.166 120.664 120.500 -0.004 0.000 2.096 307 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 307 R C 2.737 179.078 176.300 0.067 0.000 1.127 307 R CA 1.438 57.568 56.100 0.049 0.000 0.968 307 R CB -0.274 30.040 30.300 0.023 0.000 0.861 307 R HN 0.782 nan 8.270 nan 0.000 0.440 308 R N -0.482 120.024 120.500 0.010 0.000 2.070 308 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 308 R C 1.749 178.035 176.300 -0.023 0.000 1.137 308 R CA 2.222 58.316 56.100 -0.010 0.000 0.945 308 R CB -0.384 29.898 30.300 -0.029 0.000 0.845 308 R HN 0.195 nan 8.270 nan 0.000 0.430 309 T N -0.224 114.298 114.554 -0.053 0.000 2.720 309 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 309 T C 1.570 176.264 174.700 -0.010 0.000 1.037 309 T CA 1.915 63.960 62.100 -0.091 0.000 1.144 309 T CB -0.552 68.186 68.868 -0.216 0.000 0.864 309 T HN 0.567 nan 8.240 nan 0.000 0.444 310 H N 1.356 120.391 119.070 -0.059 0.000 2.353 310 H HA -0.020 4.536 4.556 -0.000 0.000 0.300 310 H C 2.173 177.487 175.328 -0.024 0.000 1.090 310 H CA 1.522 57.550 56.048 -0.034 0.000 1.327 310 H CB -0.082 29.662 29.762 -0.030 0.000 1.383 310 H HN 0.139 nan 8.280 nan 0.000 0.508 311 E N -0.059 120.010 120.200 -0.220 0.000 2.208 311 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 311 E C 1.722 178.221 176.600 -0.167 0.000 0.988 311 E CA 1.248 57.494 56.400 -0.256 0.000 0.828 311 E CB -0.163 29.478 29.700 -0.097 0.000 0.763 311 E HN 0.740 nan 8.360 nan 0.000 0.478 312 D N 0.299 120.638 120.400 -0.101 0.000 2.183 312 D HA -0.095 4.544 4.640 -0.000 0.000 0.205 312 D C 2.091 178.356 176.300 -0.057 0.000 0.962 312 D CA 0.697 54.660 54.000 -0.061 0.000 0.849 312 D CB 0.168 40.950 40.800 -0.029 0.000 0.978 312 D HN -0.045 nan 8.370 nan 0.000 0.488 313 R N 0.011 120.475 120.500 -0.060 0.000 2.070 313 R HA -0.068 4.272 4.340 -0.000 0.000 0.233 313 R C 2.323 178.578 176.300 -0.076 0.000 1.137 313 R CA 1.175 57.251 56.100 -0.040 0.000 0.945 313 R CB -0.398 29.898 30.300 -0.007 0.000 0.845 313 R HN 0.231 nan 8.270 nan 0.000 0.430 314 L N 0.323 121.453 121.223 -0.154 0.000 2.043 314 L HA -0.219 4.120 4.340 -0.000 0.000 0.212 314 L C 2.702 179.516 176.870 -0.094 0.000 1.075 314 L CA 1.484 56.236 54.840 -0.147 0.000 0.752 314 L CB -0.741 41.170 42.059 -0.246 0.000 0.891 314 L HN 0.423 nan 8.230 nan 0.000 0.432 315 A N 0.191 122.957 122.820 -0.091 0.000 1.851 315 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 315 A C 2.343 179.901 177.584 -0.044 0.000 1.195 315 A CA 1.729 53.730 52.037 -0.060 0.000 0.622 315 A CB -0.620 18.347 19.000 -0.054 0.000 0.831 315 A HN 0.316 nan 8.150 nan 0.000 0.444 316 R N -0.708 119.768 120.500 -0.039 0.000 2.117 316 R HA -0.145 4.195 4.340 -0.000 0.000 0.243 316 R C 2.068 178.350 176.300 -0.030 0.000 1.143 316 R CA 1.620 57.702 56.100 -0.029 0.000 0.968 316 R CB -0.576 29.712 30.300 -0.019 0.000 0.863 316 R HN 0.545 nan 8.270 nan 0.000 0.444 317 L N -0.139 121.063 121.223 -0.034 0.000 2.072 317 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 317 L C 2.594 179.445 176.870 -0.031 0.000 1.079 317 L CA 1.121 55.943 54.840 -0.031 0.000 0.752 317 L CB -0.308 41.733 42.059 -0.030 0.000 0.906 317 L HN 0.142 nan 8.230 nan 0.000 0.436 318 R N 0.332 120.812 120.500 -0.034 0.000 2.091 318 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 318 R C 1.976 178.260 176.300 -0.027 0.000 1.136 318 R CA 1.503 57.585 56.100 -0.029 0.000 0.959 318 R CB -0.315 29.966 30.300 -0.031 0.000 0.856 318 R HN 0.451 nan 8.270 nan 0.000 0.437 319 E N 0.075 120.258 120.200 -0.028 0.000 2.409 319 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 319 E C 1.384 177.967 176.600 -0.028 0.000 1.024 319 E CA 0.801 57.185 56.400 -0.026 0.000 0.861 319 E CB 0.158 29.843 29.700 -0.026 0.000 0.788 319 E HN 0.337 nan 8.360 nan 0.000 0.521 320 A N -0.134 122.668 122.820 -0.030 0.000 2.267 320 A HA 0.391 4.710 4.320 -0.000 0.000 0.213 320 A C 1.650 179.215 177.584 -0.032 0.000 1.192 320 A CA 0.606 52.622 52.037 -0.034 0.000 0.851 320 A CB 0.177 19.154 19.000 -0.038 0.000 0.881 320 A HN 0.291 nan 8.150 nan 0.000 0.494 321 G N -1.471 107.312 108.800 -0.027 0.000 2.184 321 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.206 321 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.206 321 G C -0.068 174.819 174.900 -0.022 0.000 0.995 321 G CA -0.063 45.023 45.100 -0.024 0.000 0.651 321 G HN 0.311 nan 8.290 nan 0.000 0.511 322 L N 2.441 123.650 121.223 -0.023 0.000 2.456 322 L HA 0.521 4.860 4.340 -0.000 0.000 0.272 322 L C 1.524 178.384 176.870 -0.016 0.000 1.189 322 L CA 0.881 55.710 54.840 -0.019 0.000 0.846 322 L CB 0.791 42.837 42.059 -0.020 0.000 1.111 322 L HN 0.407 nan 8.230 nan 0.000 0.475 323 T N -1.888 112.659 114.554 -0.012 0.000 2.902 323 T HA 0.244 4.594 4.350 -0.000 0.000 0.280 323 T C 0.918 175.614 174.700 -0.007 0.000 0.992 323 T CA -0.842 61.252 62.100 -0.009 0.000 1.015 323 T CB 1.149 70.013 68.868 -0.006 0.000 1.044 323 T HN 0.522 nan 8.240 nan 0.000 0.520 324 E N 0.379 120.576 120.200 -0.005 0.000 2.153 324 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 324 E C 1.826 178.427 176.600 0.002 0.000 0.988 324 E CA 1.083 57.482 56.400 -0.001 0.000 0.811 324 E CB -0.154 29.546 29.700 0.001 0.000 0.746 324 E HN 0.875 nan 8.360 nan 0.000 0.466 325 E N 0.723 120.925 120.200 0.002 0.000 2.072 325 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 325 E C 1.766 178.368 176.600 0.003 0.000 0.985 325 E CA 0.827 57.230 56.400 0.005 0.000 0.801 325 E CB 0.139 29.842 29.700 0.005 0.000 0.750 325 E HN 0.285 nan 8.360 nan 0.000 0.452 326 E N 0.104 120.304 120.200 -0.000 0.000 2.072 326 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 326 E C 1.983 178.580 176.600 -0.005 0.000 0.985 326 E CA 0.584 56.982 56.400 -0.003 0.000 0.801 326 E CB 0.044 29.739 29.700 -0.007 0.000 0.750 326 E HN 0.130 nan 8.360 nan 0.000 0.452 327 L N 0.485 121.705 121.223 -0.005 0.000 2.265 327 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 327 L C 2.123 178.994 176.870 0.002 0.000 1.117 327 L CA 1.392 56.230 54.840 -0.003 0.000 0.782 327 L CB -0.928 41.128 42.059 -0.004 0.000 0.914 327 L HN 0.073 nan 8.230 nan 0.000 0.441 328 A N -0.574 122.249 122.820 0.005 0.000 1.969 328 A HA -0.185 4.134 4.320 -0.000 0.000 0.218 328 A C 2.268 179.852 177.584 0.000 0.000 1.169 328 A CA 1.080 53.122 52.037 0.009 0.000 0.635 328 A CB -0.411 18.597 19.000 0.013 0.000 0.810 328 A HN 0.425 nan 8.150 nan 0.000 0.445 329 R N -1.298 119.198 120.500 -0.008 0.000 2.328 329 R HA 0.034 4.374 4.340 -0.000 0.000 0.207 329 R C -0.083 176.180 176.300 -0.061 0.000 1.056 329 R CA 0.100 56.187 56.100 -0.022 0.000 1.016 329 R CB -0.576 29.715 30.300 -0.016 0.000 0.872 329 R HN 0.425 nan 8.270 nan 0.000 0.471 330 L N 0.944 122.135 121.223 -0.053 0.000 2.292 330 L HA 0.162 4.501 4.340 -0.000 0.000 0.284 330 L C -0.522 176.288 176.870 -0.100 0.000 1.065 330 L CA 0.108 54.898 54.840 -0.082 0.000 0.806 330 L CB 1.872 43.915 42.059 -0.027 0.000 1.175 330 L HN -0.189 nan 8.230 nan 0.000 0.431 331 S N 3.424 119.001 115.700 -0.205 0.000 2.434 331 S HA 0.560 5.030 4.470 -0.000 0.000 0.318 331 S C -0.359 174.181 174.600 -0.100 0.000 1.062 331 S CA -0.407 57.694 58.200 -0.165 0.000 1.116 331 S CB 0.487 63.528 63.200 -0.265 0.000 0.977 331 S HN 0.659 nan 8.310 nan 0.000 0.480 332 S N 3.570 119.227 115.700 -0.072 0.000 2.572 332 S HA 0.613 5.083 4.470 -0.000 0.000 0.274 332 S C -2.878 171.447 174.600 -0.458 0.000 1.150 332 S CA -1.385 56.752 58.200 -0.105 0.000 0.944 332 S CB 0.843 64.139 63.200 0.161 0.000 1.071 332 S HN 0.287 nan 8.310 nan 0.000 0.479 333 P HA 0.302 nan 4.420 nan 0.000 0.273 333 P C -0.419 176.833 177.300 -0.081 0.000 1.250 333 P CA -0.523 62.459 63.100 -0.198 0.000 0.793 333 P CB 0.419 32.015 31.700 -0.174 0.000 1.011 334 I N -0.068 120.500 120.570 -0.003 0.000 2.581 334 I HA 0.474 4.643 4.170 -0.000 0.000 0.288 334 I C 0.525 176.687 176.117 0.075 0.000 1.047 334 I CA 0.797 62.139 61.300 0.071 0.000 1.374 334 I CB -0.026 38.050 38.000 0.128 0.000 1.423 334 I HN 0.679 nan 8.210 nan 0.000 0.549 335 G N 5.880 114.749 108.800 0.115 0.000 2.662 335 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 335 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 335 G C -1.004 173.918 174.900 0.037 0.000 1.271 335 G CA -0.879 44.263 45.100 0.070 0.000 0.816 335 G HN 0.676 nan 8.290 nan 0.000 0.608 336 L N 0.055 121.288 121.223 0.016 0.000 2.453 336 L HA 0.368 4.708 4.340 -0.000 0.000 0.261 336 L C 0.523 177.395 176.870 0.002 0.000 1.179 336 L CA -0.419 54.424 54.840 0.005 0.000 0.813 336 L CB 0.841 42.898 42.059 -0.003 0.000 1.110 336 L HN 0.653 nan 8.230 nan 0.000 0.466 337 D N 1.859 122.258 120.400 -0.001 0.000 2.522 337 D HA 0.173 4.813 4.640 -0.000 0.000 0.218 337 D C 0.299 176.598 176.300 -0.002 0.000 1.149 337 D CA -0.211 53.786 54.000 -0.006 0.000 0.981 337 D CB 0.557 41.351 40.800 -0.010 0.000 1.041 337 D HN 0.169 nan 8.370 nan 0.000 0.518 338 L N 1.702 122.925 121.223 -0.001 0.000 2.607 338 L HA 0.348 4.688 4.340 -0.000 0.000 0.228 338 L C 2.014 178.883 176.870 -0.002 0.000 1.123 338 L CA 0.286 55.126 54.840 0.001 0.000 0.890 338 L CB -0.608 41.452 42.059 0.002 0.000 1.103 338 L HN 0.643 nan 8.230 nan 0.000 0.468 339 G N -0.836 107.961 108.800 -0.007 0.000 2.162 339 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 339 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 339 G C 0.826 175.720 174.900 -0.011 0.000 0.976 339 G CA 0.090 45.185 45.100 -0.009 0.000 0.655 339 G HN 0.643 nan 8.290 nan 0.000 0.533 340 G N -1.004 107.790 108.800 -0.010 0.000 2.544 340 G HA2 0.501 4.461 3.960 -0.000 0.000 0.242 340 G HA3 0.501 4.461 3.960 -0.000 0.000 0.242 340 G C 0.759 175.647 174.900 -0.020 0.000 1.247 340 G CA 0.310 45.404 45.100 -0.010 0.000 0.840 340 G HN 0.480 nan 8.290 nan 0.000 0.578 341 R N -0.461 120.027 120.500 -0.019 0.000 2.320 341 R HA 0.107 4.447 4.340 -0.000 0.000 0.193 341 R C 1.537 177.816 176.300 -0.035 0.000 0.885 341 R CA 0.547 56.629 56.100 -0.030 0.000 1.085 341 R CB -0.257 30.029 30.300 -0.023 0.000 1.253 341 R HN 0.666 nan 8.270 nan 0.000 0.636 342 T N 0.417 114.961 114.554 -0.016 0.000 2.813 342 T HA 0.120 4.470 4.350 -0.000 0.000 0.297 342 T C -1.645 173.056 174.700 0.001 0.000 1.036 342 T CA -1.426 60.670 62.100 -0.006 0.000 1.044 342 T CB 1.038 69.912 68.868 0.009 0.000 0.993 342 T HN -0.123 nan 8.240 nan 0.000 0.535 343 P HA -0.024 nan 4.420 nan 0.000 0.219 343 P C 1.071 178.519 177.300 0.247 0.000 1.150 343 P CA 1.006 64.170 63.100 0.106 0.000 0.814 343 P CB 0.092 31.923 31.700 0.218 0.000 0.787 344 E N 0.539 120.824 120.200 0.141 0.000 2.110 344 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 344 E C 2.038 178.683 176.600 0.074 0.000 0.988 344 E CA 1.245 57.703 56.400 0.097 0.000 0.804 344 E CB -0.630 29.095 29.700 0.042 0.000 0.745 344 E HN 0.450 nan 8.360 nan 0.000 0.458 345 E N -0.467 119.766 120.200 0.055 0.000 2.152 345 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 345 E C 1.784 178.415 176.600 0.052 0.000 0.983 345 E CA 1.327 57.747 56.400 0.034 0.000 0.818 345 E CB 0.061 29.769 29.700 0.014 0.000 0.758 345 E HN 0.221 nan 8.360 nan 0.000 0.467 346 T N 0.837 115.441 114.554 0.083 0.000 2.812 346 T HA -0.093 4.257 4.350 -0.000 0.000 0.264 346 T C 2.064 176.889 174.700 0.209 0.000 1.042 346 T CA 1.043 63.206 62.100 0.106 0.000 1.140 346 T CB -0.159 68.718 68.868 0.015 0.000 0.870 346 T HN 0.209 nan 8.240 nan 0.000 0.445 347 A N 1.049 124.035 122.820 0.277 0.000 1.902 347 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 347 A C 2.578 180.191 177.584 0.049 0.000 1.181 347 A CA 1.210 53.345 52.037 0.162 0.000 0.623 347 A CB -1.028 18.011 19.000 0.065 0.000 0.818 347 A HN 0.343 nan 8.150 nan 0.000 0.443 348 V N 0.656 120.587 119.914 0.029 0.000 2.358 348 V HA -0.211 3.908 4.120 -0.000 0.000 0.246 348 V C 3.016 179.108 176.094 -0.003 0.000 1.047 348 V CA 2.295 64.588 62.300 -0.012 0.000 1.035 348 V CB -0.614 31.193 31.823 -0.027 0.000 0.658 348 V HN 0.836 nan 8.190 nan 0.000 0.452 349 S N -0.154 115.557 115.700 0.019 0.000 2.399 349 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 349 S C 1.908 176.514 174.600 0.010 0.000 1.022 349 S CA 1.652 59.861 58.200 0.014 0.000 0.983 349 S CB -0.553 62.660 63.200 0.022 0.000 0.803 349 S HN 0.545 nan 8.310 nan 0.000 0.480 350 I N 2.115 122.702 120.570 0.029 0.000 2.133 350 I HA -0.090 4.080 4.170 -0.000 0.000 0.238 350 I C 3.160 179.218 176.117 -0.099 0.000 1.074 350 I CA 1.067 62.370 61.300 0.005 0.000 1.342 350 I CB -0.871 37.161 38.000 0.053 0.000 1.053 350 I HN 0.431 nan 8.210 nan 0.000 0.404 351 A N 0.957 123.728 122.820 -0.081 0.000 1.903 351 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 351 A C 2.527 180.054 177.584 -0.097 0.000 1.191 351 A CA 2.456 54.440 52.037 -0.089 0.000 0.638 351 A CB -1.100 17.882 19.000 -0.031 0.000 0.823 351 A HN 0.487 nan 8.150 nan 0.000 0.451 352 A N -0.747 122.032 122.820 -0.068 0.000 1.883 352 A HA -0.239 4.080 4.320 -0.000 0.000 0.217 352 A C 2.063 179.576 177.584 -0.118 0.000 1.186 352 A CA 1.984 53.982 52.037 -0.066 0.000 0.624 352 A CB -0.671 18.307 19.000 -0.036 0.000 0.822 352 A HN 0.687 nan 8.150 nan 0.000 0.444 353 E N -0.403 119.722 120.200 -0.124 0.000 2.058 353 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 353 E C 1.899 178.311 176.600 -0.314 0.000 0.997 353 E CA 1.410 57.720 56.400 -0.151 0.000 0.801 353 E CB -0.258 29.422 29.700 -0.033 0.000 0.746 353 E HN 0.659 nan 8.360 nan 0.000 0.450 354 I N 0.823 121.085 120.570 -0.513 0.000 2.118 354 I HA -0.350 3.820 4.170 -0.000 0.000 0.241 354 I C 2.417 178.347 176.117 -0.313 0.000 1.070 354 I CA 1.321 62.254 61.300 -0.611 0.000 1.327 354 I CB -0.269 37.395 38.000 -0.561 0.000 1.034 354 I HN 0.211 nan 8.210 nan 0.000 0.405 355 I N 0.446 120.892 120.570 -0.207 0.000 2.163 355 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 355 I C 2.758 178.707 176.117 -0.280 0.000 1.085 355 I CA 1.511 62.722 61.300 -0.149 0.000 1.347 355 I CB -0.559 37.399 38.000 -0.070 0.000 1.044 355 I HN 0.241 nan 8.210 nan 0.000 0.408 356 A N 0.300 122.902 122.820 -0.364 0.000 1.883 356 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 356 A C 2.362 179.259 177.584 -1.146 0.000 1.186 356 A CA 1.697 53.323 52.037 -0.685 0.000 0.624 356 A CB -0.520 18.214 19.000 -0.444 0.000 0.822 356 A HN 0.300 nan 8.150 nan 0.000 0.444 357 K N -0.338 119.688 120.400 -0.622 0.000 2.439 357 K HA -0.106 4.214 4.320 -0.000 0.000 0.197 357 K C 2.017 178.374 176.600 -0.405 0.000 1.041 357 K CA 1.218 57.229 56.287 -0.459 0.000 0.970 357 K CB -0.040 32.398 32.500 -0.103 0.000 0.773 357 K HN 0.698 nan 8.250 nan 0.000 0.479 358 R N -1.277 118.987 120.500 -0.393 0.000 2.307 358 R HA 0.004 4.344 4.340 -0.000 0.000 0.200 358 R C -0.388 175.881 176.300 -0.052 0.000 0.893 358 R CA -0.113 55.894 56.100 -0.155 0.000 1.042 358 R CB -0.133 30.145 30.300 -0.037 0.000 1.059 358 R HN 0.027 nan 8.270 nan 0.000 0.530 359 W N 0.000 121.316 121.300 0.027 0.000 2.388 359 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 359 W CA 0.000 57.357 57.345 0.019 0.000 1.226 359 W CB 0.000 29.471 29.460 0.018 0.000 1.126 359 W HN 0.000 nan 8.180 nan 0.000 0.535