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 3m6s_1_E DATA FIRST_RESID 0 DATA SEQUENCE GDTLCIGYHA NNSTDTVDTV LEKNVTVTHS VNLLEDKHNG KLcKLRGVAP DATA SEQUENCE LHLGKcNIAG WILGNPEcES LSTASSWSYI VETSSSDNGT cYPGDFIDYE DATA SEQUENCE ELREQLSSVS SFERFEIFPK TSSWPNHDSN KGVTAAcPHA GAKSFYKNLI DATA SEQUENCE WLVKKGNSYP KLSKSYINDK GKEVLVLWGI HHPSTSADQQ SLYQNADAYV DATA SEQUENCE FVGTSKYSKK FKPEIAIRPK VRDQEGRMNY YWTLVEPGDK ITFEATGNLV DATA SEQUENCE VPRYAFAMER NAGSGIIISD TPVHDcNTTc QTPKGAINTS LPFQNIHPIT DATA SEQUENCE IGKcPKYVKS TKLRLATGLR NVP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 1 D N 0.578 120.977 120.400 -0.002 0.000 2.369 1 D HA 0.568 5.209 4.640 0.001 0.000 0.241 1 D C 0.603 176.902 176.300 -0.002 0.000 1.271 1 D CA 0.136 54.135 54.000 -0.002 0.000 0.942 1 D CB 0.786 41.585 40.800 -0.001 0.000 1.129 1 D HN 0.660 nan 8.370 nan 0.000 0.476 2 T N -2.966 111.586 114.554 -0.002 0.000 3.097 2 T HA 0.441 4.791 4.350 0.001 0.000 0.332 2 T C -0.830 173.869 174.700 -0.002 0.000 1.269 2 T CA -1.017 61.082 62.100 -0.002 0.000 1.076 2 T CB 0.684 69.550 68.868 -0.004 0.000 1.209 2 T HN 0.460 nan 8.240 nan 0.000 0.474 3 L N 2.303 123.525 121.223 -0.001 0.000 2.313 3 L HA 0.727 5.067 4.340 0.001 0.000 0.283 3 L C -0.905 175.965 176.870 -0.000 0.000 1.013 3 L CA -0.674 54.166 54.840 0.000 0.000 0.816 3 L CB 1.124 43.185 42.059 0.003 0.000 1.236 3 L HN 0.965 nan 8.230 nan 0.000 0.419 4 C N 4.831 124.130 119.300 -0.003 0.000 2.507 4 C HA 0.577 5.038 4.460 0.001 0.000 0.319 4 C C 0.055 175.044 174.990 -0.001 0.000 1.208 4 C CA -0.989 58.026 59.018 -0.005 0.000 1.619 4 C CB 1.430 29.161 27.740 -0.016 0.000 2.230 4 C HN 0.460 nan 8.230 nan 0.000 0.492 5 I N 2.640 123.215 120.570 0.008 0.000 2.385 5 I HA 0.714 4.885 4.170 0.001 0.000 0.294 5 I C 0.691 176.817 176.117 0.015 0.000 0.988 5 I CA 0.564 61.878 61.300 0.024 0.000 1.265 5 I CB 0.615 38.641 38.000 0.043 0.000 1.388 5 I HN 0.958 nan 8.210 nan 0.000 0.480 6 G N 5.214 114.028 108.800 0.022 0.000 2.634 6 G HA2 0.705 4.665 3.960 0.001 0.000 0.309 6 G HA3 0.705 4.665 3.960 0.001 0.000 0.309 6 G C -2.033 172.910 174.900 0.071 0.000 1.299 6 G CA -0.466 44.597 45.100 -0.061 0.000 0.798 6 G HN 0.548 nan 8.290 nan 0.000 0.490 7 Y N -2.232 118.093 120.300 0.042 0.000 2.609 7 Y HA 0.738 5.288 4.550 0.001 0.000 0.336 7 Y C -0.474 175.481 175.900 0.091 0.000 1.129 7 Y CA -1.555 56.586 58.100 0.068 0.000 1.040 7 Y CB 0.711 39.205 38.460 0.057 0.000 1.310 7 Y HN 0.820 nan 8.280 nan 0.000 0.460 8 H N 1.476 120.680 119.070 0.223 0.000 2.897 8 H HA 0.620 5.176 4.556 0.001 0.000 0.347 8 H C -0.773 174.650 175.328 0.158 0.000 1.068 8 H CA 0.781 56.914 56.048 0.141 0.000 1.426 8 H CB 0.674 30.524 29.762 0.146 0.000 1.410 8 H HN 1.024 nan 8.280 nan 0.000 0.597 9 A N 4.292 126.816 122.820 -0.492 0.000 2.515 9 A HA 0.596 4.917 4.320 0.001 0.000 0.296 9 A C -0.954 176.250 177.584 -0.632 0.000 1.094 9 A CA -0.355 51.441 52.037 -0.403 0.000 0.718 9 A CB 1.539 20.440 19.000 -0.166 0.000 1.307 9 A HN 1.013 nan 8.150 nan 0.000 0.408 10 N N -0.275 118.218 118.700 -0.344 0.000 3.364 10 N HA 0.195 4.936 4.740 0.001 0.000 0.294 10 N C 0.102 175.548 175.510 -0.107 0.000 1.562 10 N CA -0.521 52.398 53.050 -0.219 0.000 0.862 10 N CB -0.178 38.230 38.487 -0.131 0.000 1.691 10 N HN 0.246 nan 8.380 nan 0.000 0.572 11 N N -0.017 118.646 118.700 -0.062 0.000 2.091 11 N HA -0.142 4.598 4.740 0.001 0.000 0.193 11 N C 0.038 175.519 175.510 -0.048 0.000 1.021 11 N CA 1.309 54.333 53.050 -0.043 0.000 0.862 11 N CB -0.568 37.906 38.487 -0.023 0.000 1.018 11 N HN 0.610 nan 8.380 nan 0.000 0.429 12 S N -0.956 114.704 115.700 -0.067 0.000 2.571 12 S HA -0.031 4.440 4.470 0.001 0.000 0.298 12 S C 1.048 175.621 174.600 -0.045 0.000 1.280 12 S CA 0.863 59.024 58.200 -0.065 0.000 1.052 12 S CB 0.295 63.433 63.200 -0.104 0.000 0.799 12 S HN 0.544 nan 8.310 nan 0.000 0.501 13 T N 0.354 114.888 114.554 -0.032 0.000 3.043 13 T HA 0.223 4.574 4.350 0.001 0.000 0.272 13 T C -0.353 174.337 174.700 -0.017 0.000 0.990 13 T CA -0.582 61.504 62.100 -0.023 0.000 0.897 13 T CB -0.109 68.749 68.868 -0.017 0.000 1.111 13 T HN 0.538 nan 8.240 nan 0.000 0.529 14 D N 4.159 124.548 120.400 -0.018 0.000 2.525 14 D HA 0.210 4.850 4.640 0.001 0.000 0.235 14 D C 0.543 176.838 176.300 -0.008 0.000 1.137 14 D CA 0.771 54.765 54.000 -0.010 0.000 0.868 14 D CB 1.079 41.875 40.800 -0.006 0.000 1.180 14 D HN 0.542 nan 8.370 nan 0.000 0.465 15 T N -1.922 112.630 114.554 -0.004 0.000 2.885 15 T HA 0.650 5.000 4.350 0.001 0.000 0.285 15 T C 0.070 174.770 174.700 -0.001 0.000 1.019 15 T CA -0.949 61.149 62.100 -0.004 0.000 1.010 15 T CB 1.676 70.541 68.868 -0.006 0.000 1.022 15 T HN 0.258 nan 8.240 nan 0.000 0.466 16 V N -1.329 118.585 119.914 -0.001 0.000 3.074 16 V HA 0.809 4.929 4.120 0.001 0.000 0.314 16 V C -1.471 174.621 176.094 -0.005 0.000 1.117 16 V CA -1.070 61.230 62.300 -0.000 0.000 1.014 16 V CB 2.102 33.928 31.823 0.005 0.000 1.057 16 V HN 0.883 nan 8.190 nan 0.000 0.438 17 D N 1.580 121.976 120.400 -0.007 0.000 2.198 17 D HA 0.716 5.357 4.640 0.001 0.000 0.247 17 D C 0.114 176.408 176.300 -0.010 0.000 1.010 17 D CA 0.124 54.117 54.000 -0.010 0.000 0.880 17 D CB 2.046 42.837 40.800 -0.015 0.000 1.209 17 D HN 1.112 nan 8.370 nan 0.000 0.451 18 T N -3.098 111.450 114.554 -0.010 0.000 2.910 18 T HA 0.359 4.710 4.350 0.001 0.000 0.287 18 T C 1.382 176.075 174.700 -0.012 0.000 1.050 18 T CA -0.559 61.535 62.100 -0.010 0.000 1.011 18 T CB 0.980 69.843 68.868 -0.009 0.000 1.195 18 T HN 0.076 nan 8.240 nan 0.000 0.540 19 V N 0.145 120.052 119.914 -0.012 0.000 2.490 19 V HA 0.009 4.130 4.120 0.001 0.000 0.250 19 V C 2.098 178.185 176.094 -0.012 0.000 1.061 19 V CA 1.416 63.708 62.300 -0.013 0.000 1.064 19 V CB -1.379 30.437 31.823 -0.012 0.000 0.670 19 V HN 0.780 nan 8.190 nan 0.000 0.461 20 L N -0.546 120.671 121.223 -0.011 0.000 2.416 20 L HA 0.395 4.736 4.340 0.001 0.000 0.216 20 L C 1.143 178.007 176.870 -0.010 0.000 1.098 20 L CA 0.609 55.443 54.840 -0.010 0.000 0.840 20 L CB 0.055 42.109 42.059 -0.009 0.000 0.981 20 L HN 0.445 nan 8.230 nan 0.000 0.462 21 E N 0.121 120.315 120.200 -0.010 0.000 2.343 21 E HA 0.345 4.695 4.350 0.001 0.000 0.278 21 E C -1.162 175.432 176.600 -0.010 0.000 0.910 21 E CA -0.617 55.778 56.400 -0.009 0.000 0.757 21 E CB 2.006 31.701 29.700 -0.009 0.000 1.218 21 E HN -0.058 nan 8.360 nan 0.000 0.435 22 K N 2.072 122.466 120.400 -0.010 0.000 2.098 22 K HA 0.350 4.670 4.320 0.001 0.000 0.258 22 K C -0.383 176.212 176.600 -0.009 0.000 0.973 22 K CA -0.722 55.559 56.287 -0.010 0.000 0.898 22 K CB 0.724 33.218 32.500 -0.011 0.000 1.057 22 K HN 0.484 nan 8.250 nan 0.000 0.447 23 N N 0.547 119.242 118.700 -0.009 0.000 2.727 23 N HA -0.149 4.592 4.740 0.001 0.000 0.251 23 N C -1.456 174.050 175.510 -0.007 0.000 1.040 23 N CA 0.333 53.378 53.050 -0.008 0.000 0.712 23 N CB -0.886 37.596 38.487 -0.008 0.000 0.912 23 N HN 0.221 nan 8.380 nan 0.000 0.545 24 V N 1.232 121.142 119.914 -0.006 0.000 2.383 24 V HA 0.240 4.361 4.120 0.001 0.000 0.275 24 V C 0.900 176.991 176.094 -0.005 0.000 1.036 24 V CA -0.467 61.830 62.300 -0.005 0.000 0.889 24 V CB 1.609 33.428 31.823 -0.006 0.000 0.985 24 V HN 0.243 nan 8.190 nan 0.000 0.459 25 T N 5.564 120.114 114.554 -0.005 0.000 2.870 25 T HA 0.417 4.767 4.350 0.001 0.000 0.300 25 T C 0.039 174.736 174.700 -0.005 0.000 0.989 25 T CA -0.143 61.952 62.100 -0.008 0.000 1.139 25 T CB 0.962 69.823 68.868 -0.011 0.000 0.920 25 T HN 0.719 nan 8.240 nan 0.000 0.537 26 V N 0.576 120.486 119.914 -0.006 0.000 3.074 26 V HA 0.666 4.786 4.120 0.001 0.000 0.314 26 V C 1.190 177.272 176.094 -0.019 0.000 1.117 26 V CA -0.535 61.767 62.300 0.003 0.000 1.014 26 V CB 1.387 33.222 31.823 0.020 0.000 1.057 26 V HN 0.862 nan 8.190 nan 0.000 0.438 27 T N -1.063 113.490 114.554 -0.003 0.000 2.942 27 T HA 0.147 4.497 4.350 0.001 0.000 0.265 27 T C 0.534 174.992 174.700 -0.404 0.000 1.062 27 T CA 1.421 63.451 62.100 -0.117 0.000 1.139 27 T CB -0.505 68.416 68.868 0.089 0.000 0.883 27 T HN 0.907 nan 8.240 nan 0.000 0.468 28 H N -0.383 118.723 119.070 0.060 0.000 3.016 28 H HA 0.724 5.281 4.556 0.001 0.000 0.362 28 H C -1.085 174.260 175.328 0.027 0.000 1.233 28 H CA -0.462 55.611 56.048 0.042 0.000 1.124 28 H CB 2.202 31.986 29.762 0.036 0.000 1.850 28 H HN 0.297 nan 8.280 nan 0.000 0.549 29 S N 1.210 117.000 115.700 0.150 0.000 2.608 29 S HA 0.476 4.947 4.470 0.001 0.000 0.285 29 S C -2.134 172.504 174.600 0.064 0.000 1.108 29 S CA -0.651 57.597 58.200 0.080 0.000 0.858 29 S CB 1.258 64.487 63.200 0.049 0.000 1.077 29 S HN 0.618 nan 8.310 nan 0.000 0.450 30 V N 3.464 123.407 119.914 0.048 0.000 2.760 30 V HA 0.681 4.802 4.120 0.001 0.000 0.309 30 V C -0.765 175.352 176.094 0.037 0.000 1.077 30 V CA -0.703 61.621 62.300 0.040 0.000 0.910 30 V CB 1.939 33.783 31.823 0.034 0.000 1.008 30 V HN 1.031 nan 8.190 nan 0.000 0.424 31 N N 4.352 123.073 118.700 0.035 0.000 2.488 31 N HA 0.301 5.042 4.740 0.001 0.000 0.274 31 N C 0.050 175.591 175.510 0.051 0.000 1.111 31 N CA -0.100 52.974 53.050 0.040 0.000 0.974 31 N CB 1.551 40.058 38.487 0.034 0.000 1.089 31 N HN 0.652 nan 8.380 nan 0.000 0.465 32 L N 2.791 124.060 121.223 0.076 0.000 2.640 32 L HA 0.443 4.784 4.340 0.001 0.000 0.230 32 L C -0.604 176.364 176.870 0.163 0.000 1.123 32 L CA 0.038 54.945 54.840 0.112 0.000 0.900 32 L CB -0.152 42.004 42.059 0.162 0.000 1.146 32 L HN 0.590 nan 8.230 nan 0.000 0.484 33 L N 0.115 121.415 121.223 0.128 0.000 2.319 33 L HA 0.501 4.842 4.340 0.001 0.000 0.281 33 L C -0.369 176.554 176.870 0.089 0.000 1.005 33 L CA -0.428 54.495 54.840 0.138 0.000 0.828 33 L CB 1.301 43.414 42.059 0.090 0.000 1.227 33 L HN -0.057 nan 8.230 nan 0.000 0.415 34 E N 2.684 122.939 120.200 0.093 0.000 2.257 34 E HA 0.208 4.559 4.350 0.001 0.000 0.278 34 E C -0.345 176.306 176.600 0.084 0.000 1.049 34 E CA 0.133 56.577 56.400 0.073 0.000 0.876 34 E CB 0.737 30.476 29.700 0.065 0.000 1.035 34 E HN 0.649 nan 8.360 nan 0.000 0.419 35 D N 3.338 123.779 120.400 0.069 0.000 2.513 35 D HA 0.081 4.722 4.640 0.001 0.000 0.222 35 D C -0.510 175.833 176.300 0.072 0.000 1.210 35 D CA -0.339 53.707 54.000 0.078 0.000 0.825 35 D CB 0.277 41.110 40.800 0.056 0.000 1.037 35 D HN 0.038 nan 8.370 nan 0.000 0.506 36 K N 1.023 121.456 120.400 0.054 0.000 2.292 36 K HA 0.427 4.747 4.320 0.001 0.000 0.257 36 K C -0.330 176.299 176.600 0.047 0.000 0.940 36 K CA -0.559 55.728 56.287 -0.000 0.000 0.811 36 K CB 1.628 34.110 32.500 -0.029 0.000 1.120 36 K HN 0.411 nan 8.250 nan 0.000 0.428 37 H N -1.309 117.772 119.070 0.018 0.000 2.855 37 H HA 0.402 4.959 4.556 0.001 0.000 0.363 37 H C 0.367 175.694 175.328 -0.002 0.000 1.185 37 H CA -0.905 55.149 56.048 0.010 0.000 1.174 37 H CB 0.801 30.573 29.762 0.015 0.000 1.857 37 H HN 0.443 nan 8.280 nan 0.000 0.565 38 N N -0.149 118.620 118.700 0.115 0.000 2.280 38 N HA 0.101 4.841 4.740 0.001 0.000 0.192 38 N C 1.050 176.604 175.510 0.073 0.000 1.109 38 N CA 0.205 53.269 53.050 0.022 0.000 0.855 38 N CB 0.051 38.542 38.487 0.007 0.000 0.974 38 N HN 1.166 nan 8.380 nan 0.000 0.482 39 G N -0.122 108.872 108.800 0.324 0.000 2.179 39 G HA2 -0.323 3.638 3.960 0.001 0.000 0.257 39 G HA3 -0.323 3.638 3.960 0.001 0.000 0.257 39 G C -0.434 174.539 174.900 0.121 0.000 1.010 39 G CA 0.674 45.929 45.100 0.260 0.000 0.736 39 G HN 0.555 nan 8.290 nan 0.000 0.513 40 K N -0.886 119.572 120.400 0.097 0.000 2.426 40 K HA 0.681 5.002 4.320 0.001 0.000 0.251 40 K C 0.016 176.666 176.600 0.085 0.000 0.941 40 K CA -1.003 55.338 56.287 0.090 0.000 0.808 40 K CB 1.898 34.421 32.500 0.039 0.000 1.265 40 K HN 0.081 nan 8.250 nan 0.000 0.432 41 L N 2.373 123.657 121.223 0.102 0.000 2.265 41 L HA 0.426 4.767 4.340 0.001 0.000 0.288 41 L C -0.451 176.502 176.870 0.137 0.000 1.058 41 L CA -0.729 54.182 54.840 0.118 0.000 0.809 41 L CB 0.712 42.844 42.059 0.121 0.000 1.179 41 L HN 0.653 nan 8.230 nan 0.000 0.429 42 c N 1.596 120.294 118.600 0.163 0.000 2.871 42 c HA 0.436 5.006 4.570 0.001 0.000 0.351 42 c C 0.158 174.359 174.090 0.186 0.000 1.338 42 c CA -1.218 55.192 56.329 0.136 0.000 1.686 42 c CB 2.105 44.667 42.510 0.087 0.000 2.135 42 c HN 0.666 nan 8.230 nan 0.000 0.476 43 K N 0.823 121.299 120.400 0.127 0.000 2.276 43 K HA 0.471 4.791 4.320 0.001 0.000 0.283 43 K C -1.054 175.624 176.600 0.130 0.000 1.044 43 K CA -0.182 56.184 56.287 0.133 0.000 0.944 43 K CB 0.638 33.184 32.500 0.077 0.000 1.012 43 K HN 0.335 nan 8.250 nan 0.000 0.472 44 L N 4.737 126.064 121.223 0.173 0.000 2.272 44 L HA 0.238 4.579 4.340 0.001 0.000 0.289 44 L C -0.217 176.697 176.870 0.073 0.000 1.032 44 L CA 0.048 54.949 54.840 0.102 0.000 0.810 44 L CB 0.648 42.767 42.059 0.100 0.000 1.205 44 L HN 0.544 nan 8.230 nan 0.000 0.422 45 R N 3.795 124.319 120.500 0.039 0.000 3.333 45 R HA -0.204 4.136 4.340 0.001 0.000 0.256 45 R C 0.924 177.245 176.300 0.035 0.000 1.010 45 R CA 0.779 56.895 56.100 0.028 0.000 0.680 45 R CB -2.737 27.576 30.300 0.022 0.000 1.102 45 R HN 1.189 nan 8.270 nan 0.000 0.440 46 G N -1.573 107.250 108.800 0.040 0.000 2.180 46 G HA2 -0.342 3.618 3.960 0.001 0.000 0.263 46 G HA3 -0.342 3.618 3.960 0.001 0.000 0.263 46 G C 0.154 175.078 174.900 0.041 0.000 0.989 46 G CA 0.639 45.761 45.100 0.037 0.000 0.692 46 G HN 1.104 nan 8.290 nan 0.000 0.526 47 V N -1.218 118.729 119.914 0.055 0.000 2.540 47 V HA 0.904 5.024 4.120 0.001 0.000 0.302 47 V C 0.377 176.513 176.094 0.071 0.000 1.035 47 V CA -0.093 62.240 62.300 0.055 0.000 0.873 47 V CB 1.517 33.367 31.823 0.045 0.000 0.992 47 V HN 1.677 nan 8.190 nan 0.000 0.428 48 A N 8.401 131.247 122.820 0.043 0.000 2.425 48 A HA 0.703 5.023 4.320 0.001 0.000 0.242 48 A C -2.262 175.281 177.584 -0.068 0.000 1.077 48 A CA -0.994 51.043 52.037 0.000 0.000 0.781 48 A CB -0.193 18.793 19.000 -0.023 0.000 1.020 48 A HN 0.859 nan 8.150 nan 0.000 0.494 49 P HA 0.263 nan 4.420 nan 0.000 0.276 49 P C -0.719 176.339 177.300 -0.403 0.000 1.252 49 P CA -0.442 62.304 63.100 -0.590 0.000 0.802 49 P CB 0.651 31.607 31.700 -1.239 0.000 1.035 50 L N 2.262 123.152 121.223 -0.554 0.000 2.281 50 L HA 0.290 4.630 4.340 0.001 0.000 0.285 50 L C -0.184 176.314 176.870 -0.621 0.000 1.074 50 L CA -0.280 54.116 54.840 -0.739 0.000 0.817 50 L CB -0.437 40.721 42.059 -1.502 0.000 1.168 50 L HN 0.377 nan 8.230 nan 0.000 0.434 51 H N 4.257 123.004 119.070 -0.539 0.000 2.541 51 H HA 0.364 4.920 4.556 0.001 0.000 0.316 51 H C 0.355 175.432 175.328 -0.417 0.000 1.043 51 H CA -0.335 55.461 56.048 -0.420 0.000 1.232 51 H CB 0.960 30.544 29.762 -0.296 0.000 1.406 51 H HN 0.771 nan 8.280 nan 0.000 0.469 52 L N 4.047 124.817 121.223 -0.756 0.000 2.307 52 L HA 0.180 4.521 4.340 0.001 0.000 0.211 52 L C 1.956 178.576 176.870 -0.415 0.000 1.099 52 L CA 0.615 55.118 54.840 -0.562 0.000 0.816 52 L CB -0.529 41.230 42.059 -0.500 0.000 0.952 52 L HN 1.006 nan 8.230 nan 0.000 0.455 53 G N 1.104 109.567 108.800 -0.562 0.000 2.601 53 G HA2 -0.442 3.518 3.960 0.001 0.000 0.306 53 G HA3 -0.442 3.518 3.960 0.001 0.000 0.306 53 G C 0.867 175.673 174.900 -0.157 0.000 1.172 53 G CA 0.692 45.648 45.100 -0.240 0.000 0.966 53 G HN 0.250 nan 8.290 nan 0.000 0.542 54 K N 0.151 120.497 120.400 -0.090 0.000 2.360 54 K HA 0.148 4.468 4.320 0.001 0.000 0.201 54 K C 0.764 177.327 176.600 -0.063 0.000 1.046 54 K CA 0.966 57.218 56.287 -0.058 0.000 0.945 54 K CB -0.208 32.276 32.500 -0.027 0.000 0.750 54 K HN 0.481 nan 8.250 nan 0.000 0.464 55 c N 0.460 119.005 118.600 -0.091 0.000 2.529 55 c HA 0.327 4.897 4.570 0.001 0.000 0.329 55 c C 0.205 174.244 174.090 -0.086 0.000 1.194 55 c CA -1.659 54.633 56.329 -0.062 0.000 1.779 55 c CB 1.026 43.526 42.510 -0.017 0.000 2.322 55 c HN 0.342 nan 8.230 nan 0.000 0.500 56 N N 0.362 119.038 118.700 -0.041 0.000 2.307 56 N HA 0.142 4.882 4.740 0.001 0.000 0.230 56 N C 1.187 176.706 175.510 0.015 0.000 1.297 56 N CA -0.074 52.965 53.050 -0.018 0.000 0.884 56 N CB 0.305 38.798 38.487 0.010 0.000 1.115 56 N HN 0.554 nan 8.380 nan 0.000 0.436 57 I N 0.578 121.160 120.570 0.020 0.000 2.208 57 I HA -0.332 3.838 4.170 0.001 0.000 0.245 57 I C 2.160 178.361 176.117 0.142 0.000 1.097 57 I CA 1.399 62.770 61.300 0.119 0.000 1.363 57 I CB -0.375 37.621 38.000 -0.006 0.000 1.051 57 I HN 0.654 nan 8.210 nan 0.000 0.413 58 A N 0.988 123.856 122.820 0.080 0.000 1.873 58 A HA -0.205 4.115 4.320 0.001 0.000 0.218 58 A C 2.464 180.025 177.584 -0.039 0.000 1.193 58 A CA 2.239 54.219 52.037 -0.095 0.000 0.629 58 A CB -1.604 17.155 19.000 -0.402 0.000 0.826 58 A HN 0.472 nan 8.150 nan 0.000 0.447 59 G N -1.985 106.814 108.800 -0.002 0.000 2.422 59 G HA2 -0.249 3.712 3.960 0.001 0.000 0.218 59 G HA3 -0.249 3.712 3.960 0.001 0.000 0.218 59 G C 1.382 176.326 174.900 0.072 0.000 1.146 59 G CA 1.147 46.267 45.100 0.034 0.000 0.769 59 G HN 0.745 nan 8.290 nan 0.000 0.547 60 W N 2.285 123.525 121.300 -0.101 0.000 2.378 60 W HA -0.029 4.631 4.660 0.001 0.000 0.313 60 W C 2.224 178.687 176.519 -0.094 0.000 1.197 60 W CA 1.783 59.057 57.345 -0.118 0.000 1.304 60 W CB -0.321 29.020 29.460 -0.198 0.000 1.148 60 W HN 0.226 nan 8.180 nan 0.000 0.494 61 I N -0.259 119.970 120.570 -0.568 0.000 2.439 61 I HA -0.134 4.036 4.170 0.001 0.000 0.251 61 I C 2.214 178.157 176.117 -0.291 0.000 1.139 61 I CA 1.526 62.365 61.300 -0.767 0.000 1.438 61 I CB -1.376 36.220 38.000 -0.673 0.000 1.085 61 I HN 0.030 nan 8.210 nan 0.000 0.427 62 L N 1.290 122.383 121.223 -0.217 0.000 2.156 62 L HA 0.161 4.501 4.340 0.001 0.000 0.208 62 L C 1.552 178.353 176.870 -0.116 0.000 1.095 62 L CA 1.012 55.691 54.840 -0.269 0.000 0.770 62 L CB -0.825 40.870 42.059 -0.606 0.000 0.914 62 L HN 0.642 nan 8.230 nan 0.000 0.439 63 G N 0.948 109.722 108.800 -0.043 0.000 2.356 63 G HA2 -0.237 3.723 3.960 0.001 0.000 0.233 63 G HA3 -0.237 3.723 3.960 0.001 0.000 0.233 63 G C -0.040 174.920 174.900 0.099 0.000 1.105 63 G CA -0.189 44.922 45.100 0.018 0.000 0.861 63 G HN 0.333 nan 8.290 nan 0.000 0.493 64 N N 0.460 119.244 118.700 0.139 0.000 2.356 64 N HA 0.109 4.850 4.740 0.001 0.000 0.252 64 N C -0.541 174.956 175.510 -0.021 0.000 1.241 64 N CA -0.597 52.496 53.050 0.072 0.000 0.861 64 N CB 1.056 39.590 38.487 0.078 0.000 1.075 64 N HN 0.082 nan 8.380 nan 0.000 0.461 65 P HA -0.080 nan 4.420 nan 0.000 0.221 65 P C 0.420 177.706 177.300 -0.024 0.000 1.145 65 P CA 1.094 64.103 63.100 -0.153 0.000 0.795 65 P CB 0.284 31.874 31.700 -0.183 0.000 0.775 66 E N -1.810 118.406 120.200 0.026 0.000 2.481 66 E HA 0.010 4.361 4.350 0.001 0.000 0.195 66 E C 0.868 177.495 176.600 0.045 0.000 1.047 66 E CA 0.471 56.905 56.400 0.057 0.000 0.867 66 E CB -0.445 29.279 29.700 0.041 0.000 0.858 66 E HN 0.302 nan 8.360 nan 0.000 0.513 67 c N 0.169 118.794 118.600 0.042 0.000 2.974 67 c HA 0.222 4.793 4.570 0.001 0.000 0.282 67 c C 1.376 175.512 174.090 0.076 0.000 1.292 67 c CA -0.484 55.882 56.329 0.061 0.000 1.710 67 c CB -0.681 41.887 42.510 0.097 0.000 2.036 67 c HN 0.256 nan 8.230 nan 0.000 0.629 68 E N 1.184 121.416 120.200 0.054 0.000 2.405 68 E HA 0.050 4.401 4.350 0.001 0.000 0.214 68 E C 1.386 178.017 176.600 0.053 0.000 1.101 68 E CA -0.056 56.376 56.400 0.054 0.000 1.254 68 E CB 0.159 29.873 29.700 0.024 0.000 1.240 68 E HN 0.679 nan 8.360 nan 0.000 0.439 69 S N -0.842 114.885 115.700 0.046 0.000 2.548 69 S HA 0.151 4.622 4.470 0.001 0.000 0.215 69 S C 0.660 175.272 174.600 0.019 0.000 0.976 69 S CA -0.334 57.886 58.200 0.033 0.000 0.908 69 S CB 0.064 63.280 63.200 0.025 0.000 0.781 69 S HN 0.154 nan 8.310 nan 0.000 0.519 70 L N 3.804 125.041 121.223 0.024 0.000 2.278 70 L HA 0.333 4.673 4.340 0.001 0.000 0.287 70 L C 0.445 177.331 176.870 0.027 0.000 1.072 70 L CA -0.553 54.286 54.840 -0.001 0.000 0.819 70 L CB 0.847 42.888 42.059 -0.031 0.000 1.176 70 L HN 0.257 nan 8.230 nan 0.000 0.435 71 S N 1.125 116.830 115.700 0.008 0.000 2.498 71 S HA 0.073 4.543 4.470 0.001 0.000 0.281 71 S C 0.249 174.872 174.600 0.039 0.000 1.265 71 S CA -0.666 57.552 58.200 0.030 0.000 1.071 71 S CB 0.935 64.146 63.200 0.018 0.000 0.894 71 S HN 0.630 nan 8.310 nan 0.000 0.491 72 T N 3.054 117.675 114.554 0.111 0.000 2.811 72 T HA 0.569 4.920 4.350 0.001 0.000 0.309 72 T C 0.243 175.079 174.700 0.227 0.000 1.005 72 T CA -0.420 61.800 62.100 0.200 0.000 0.955 72 T CB -0.380 68.682 68.868 0.323 0.000 0.970 72 T HN 0.984 nan 8.240 nan 0.000 0.496 73 A N 3.598 126.542 122.820 0.206 0.000 2.271 73 A HA 0.584 4.905 4.320 0.001 0.000 0.288 73 A C 1.310 179.134 177.584 0.400 0.000 1.094 73 A CA -0.306 51.874 52.037 0.239 0.000 0.828 73 A CB 0.544 19.646 19.000 0.171 0.000 1.091 73 A HN 1.062 nan 8.150 nan 0.000 0.493 74 S N -0.502 115.383 115.700 0.309 0.000 2.605 74 S HA 0.383 4.853 4.470 0.001 0.000 0.217 74 S C 0.336 175.051 174.600 0.192 0.000 0.958 74 S CA 0.353 58.748 58.200 0.324 0.000 0.919 74 S CB -0.211 63.119 63.200 0.217 0.000 0.780 74 S HN 0.718 nan 8.310 nan 0.000 0.507 75 S N 0.964 116.775 115.700 0.185 0.000 2.543 75 S HA 0.674 5.144 4.470 0.001 0.000 0.271 75 S C -1.917 172.772 174.600 0.149 0.000 1.148 75 S CA -1.002 57.195 58.200 -0.005 0.000 0.914 75 S CB 0.921 64.135 63.200 0.024 0.000 1.096 75 S HN 0.659 nan 8.310 nan 0.000 0.471 76 W N 1.680 122.937 121.300 -0.073 0.000 3.074 76 W HA 0.613 5.273 4.660 0.001 0.000 0.332 76 W C 0.293 176.769 176.519 -0.072 0.000 1.253 76 W CA -0.429 56.843 57.345 -0.122 0.000 1.180 76 W CB 0.336 29.655 29.460 -0.235 0.000 1.445 76 W HN 0.458 nan 8.180 nan 0.000 0.573 77 S N -0.471 115.339 115.700 0.182 0.000 2.502 77 S HA 0.372 4.842 4.470 0.001 0.000 0.215 77 S C -0.209 174.619 174.600 0.381 0.000 1.009 77 S CA 0.800 59.124 58.200 0.208 0.000 0.908 77 S CB -0.360 62.997 63.200 0.261 0.000 0.801 77 S HN 0.986 nan 8.310 nan 0.000 0.505 78 Y N -1.250 119.151 120.300 0.168 0.000 2.852 78 Y HA 0.705 5.255 4.550 0.001 0.000 0.350 78 Y C -1.883 174.042 175.900 0.042 0.000 1.272 78 Y CA -2.124 56.038 58.100 0.103 0.000 1.086 78 Y CB 0.370 38.837 38.460 0.012 0.000 1.408 78 Y HN -0.019 nan 8.280 nan 0.000 0.447 79 I N 2.047 122.575 120.570 -0.070 0.000 2.509 79 I HA 0.607 4.777 4.170 0.001 0.000 0.293 79 I C -1.142 174.831 176.117 -0.239 0.000 1.020 79 I CA -1.374 59.722 61.300 -0.341 0.000 1.088 79 I CB 2.158 39.941 38.000 -0.361 0.000 1.267 79 I HN 0.468 nan 8.210 nan 0.000 0.430 80 V N 5.572 125.278 119.914 -0.346 0.000 2.384 80 V HA 0.359 4.479 4.120 0.001 0.000 0.287 80 V C -0.196 175.681 176.094 -0.361 0.000 1.020 80 V CA -0.611 61.550 62.300 -0.232 0.000 0.850 80 V CB 1.486 33.256 31.823 -0.090 0.000 0.987 80 V HN 0.701 nan 8.190 nan 0.000 0.436 81 E N 2.108 122.151 120.200 -0.262 0.000 2.212 81 E HA 0.620 4.971 4.350 0.001 0.000 0.270 81 E C -0.169 176.314 176.600 -0.194 0.000 0.956 81 E CA -0.575 55.665 56.400 -0.267 0.000 0.825 81 E CB 2.266 31.848 29.700 -0.196 0.000 1.167 81 E HN 0.814 nan 8.360 nan 0.000 0.400 82 T N -2.096 112.347 114.554 -0.184 0.000 2.937 82 T HA 0.161 4.511 4.350 0.001 0.000 0.283 82 T C 1.150 175.807 174.700 -0.071 0.000 1.012 82 T CA -0.344 61.697 62.100 -0.099 0.000 0.997 82 T CB 1.395 70.219 68.868 -0.073 0.000 1.136 82 T HN 0.412 nan 8.240 nan 0.000 0.551 83 S N -0.225 115.450 115.700 -0.043 0.000 2.507 83 S HA -0.043 4.428 4.470 0.001 0.000 0.235 83 S C 1.703 176.285 174.600 -0.031 0.000 0.988 83 S CA 0.785 58.966 58.200 -0.032 0.000 0.944 83 S CB -0.617 62.572 63.200 -0.019 0.000 0.762 83 S HN 0.871 nan 8.310 nan 0.000 0.526 84 S N 0.532 116.211 115.700 -0.036 0.000 2.568 84 S HA 0.323 4.793 4.470 0.001 0.000 0.232 84 S C 0.065 174.638 174.600 -0.044 0.000 0.975 84 S CA -0.628 57.553 58.200 -0.032 0.000 0.949 84 S CB -0.323 62.863 63.200 -0.023 0.000 0.829 84 S HN 0.320 nan 8.310 nan 0.000 0.479 85 S N 2.375 118.038 115.700 -0.061 0.000 2.494 85 S HA 0.295 4.766 4.470 0.001 0.000 0.312 85 S C -0.208 174.362 174.600 -0.049 0.000 1.121 85 S CA -0.415 57.740 58.200 -0.075 0.000 1.068 85 S CB 0.766 63.898 63.200 -0.114 0.000 1.141 85 S HN 0.460 nan 8.310 nan 0.000 0.527 86 D N 2.292 122.670 120.400 -0.036 0.000 2.348 86 D HA 0.112 4.752 4.640 0.001 0.000 0.283 86 D C -0.380 175.912 176.300 -0.014 0.000 1.096 86 D CA 0.173 54.160 54.000 -0.021 0.000 0.863 86 D CB 0.252 41.042 40.800 -0.017 0.000 1.465 86 D HN 0.381 nan 8.370 nan 0.000 0.515 87 N N 0.302 118.994 118.700 -0.013 0.000 2.406 87 N HA 0.512 5.252 4.740 0.001 0.000 0.251 87 N C 0.311 175.821 175.510 0.001 0.000 1.069 87 N CA -0.026 53.023 53.050 -0.001 0.000 0.947 87 N CB 1.820 40.310 38.487 0.004 0.000 1.111 87 N HN 0.088 nan 8.380 nan 0.000 0.497 88 G N 0.097 108.897 108.800 0.001 0.000 3.366 88 G HA2 0.183 4.143 3.960 0.001 0.000 0.179 88 G HA3 0.183 4.143 3.960 0.001 0.000 0.179 88 G C -0.692 174.211 174.900 0.005 0.000 1.143 88 G CA -0.483 44.604 45.100 -0.021 0.000 0.810 88 G HN 0.434 nan 8.290 nan 0.000 0.697 89 T N -0.069 114.453 114.554 -0.052 0.000 2.750 89 T HA 0.264 4.615 4.350 0.001 0.000 0.286 89 T C 1.429 176.213 174.700 0.141 0.000 0.911 89 T CA 0.209 62.308 62.100 -0.002 0.000 1.130 89 T CB 0.072 68.855 68.868 -0.141 0.000 0.873 89 T HN 0.876 nan 8.240 nan 0.000 0.536 90 c N 1.995 120.704 118.600 0.181 0.000 2.495 90 c HA 0.258 4.829 4.570 0.001 0.000 0.275 90 c C 0.856 175.041 174.090 0.158 0.000 1.392 90 c CA -0.994 55.384 56.329 0.082 0.000 1.766 90 c CB -1.669 40.819 42.510 -0.038 0.000 1.933 90 c HN 0.827 nan 8.230 nan 0.000 0.519 91 Y N 4.117 124.540 120.300 0.204 0.000 2.367 91 Y HA 0.498 5.049 4.550 0.001 0.000 0.342 91 Y C -2.318 173.753 175.900 0.284 0.000 0.979 91 Y CA -3.002 55.249 58.100 0.251 0.000 1.161 91 Y CB 0.679 39.333 38.460 0.324 0.000 1.155 91 Y HN 0.106 nan 8.280 nan 0.000 0.503 92 P HA 0.360 nan 4.420 nan 0.000 0.268 92 P C -0.192 177.258 177.300 0.250 0.000 1.205 92 P CA 0.351 63.535 63.100 0.140 0.000 0.771 92 P CB 1.095 32.791 31.700 -0.007 0.000 0.858 93 G N 1.330 110.267 108.800 0.229 0.000 2.313 93 G HA2 0.215 4.176 3.960 0.001 0.000 0.296 93 G HA3 0.215 4.176 3.960 0.001 0.000 0.296 93 G C -1.958 173.036 174.900 0.156 0.000 1.356 93 G CA -0.726 44.473 45.100 0.165 0.000 0.833 93 G HN 0.359 nan 8.290 nan 0.000 0.552 94 D N -0.298 120.150 120.400 0.079 0.000 2.302 94 D HA 0.465 5.106 4.640 0.001 0.000 0.248 94 D C -0.870 175.491 176.300 0.102 0.000 1.094 94 D CA 0.209 54.254 54.000 0.075 0.000 0.897 94 D CB 1.749 42.560 40.800 0.020 0.000 1.200 94 D HN 0.147 nan 8.370 nan 0.000 0.429 95 F N 2.449 122.374 119.950 -0.041 0.000 2.308 95 F HA 0.327 4.854 4.527 0.001 0.000 0.370 95 F C -0.452 175.326 175.800 -0.036 0.000 1.100 95 F CA -1.091 56.862 58.000 -0.078 0.000 1.108 95 F CB 0.178 38.982 39.000 -0.327 0.000 1.293 95 F HN 0.108 nan 8.300 nan 0.000 0.478 96 I N 6.119 126.738 120.570 0.081 0.000 2.556 96 I HA 0.054 4.225 4.170 0.001 0.000 0.284 96 I C 0.501 176.858 176.117 0.399 0.000 1.114 96 I CA 0.461 61.814 61.300 0.088 0.000 1.418 96 I CB 0.183 38.040 38.000 -0.237 0.000 1.394 96 I HN 0.542 nan 8.210 nan 0.000 0.552 97 D N 4.210 124.820 120.400 0.351 0.000 2.751 97 D HA -0.303 4.338 4.640 0.001 0.000 0.233 97 D C 0.902 177.564 176.300 0.604 0.000 1.149 97 D CA 0.627 54.887 54.000 0.435 0.000 0.682 97 D CB -1.026 40.011 40.800 0.394 0.000 1.068 97 D HN 0.637 nan 8.370 nan 0.000 0.429 98 Y N 0.945 121.408 120.300 0.273 0.000 2.128 98 Y HA -0.211 4.340 4.550 0.001 0.000 0.284 98 Y C 2.053 177.882 175.900 -0.118 0.000 1.154 98 Y CA 2.387 60.442 58.100 -0.074 0.000 1.149 98 Y CB -0.067 38.228 38.460 -0.275 0.000 0.976 98 Y HN 0.002 nan 8.280 nan 0.000 0.505 99 E N 0.071 120.198 120.200 -0.121 0.000 2.150 99 E HA -0.147 4.204 4.350 0.001 0.000 0.193 99 E C 2.110 178.628 176.600 -0.137 0.000 0.985 99 E CA 1.307 57.558 56.400 -0.249 0.000 0.814 99 E CB -0.150 29.492 29.700 -0.097 0.000 0.752 99 E HN 0.479 nan 8.360 nan 0.000 0.466 100 E N 0.026 120.250 120.200 0.041 0.000 2.107 100 E HA -0.122 4.229 4.350 0.001 0.000 0.191 100 E C 2.035 178.661 176.600 0.043 0.000 0.982 100 E CA 0.377 56.855 56.400 0.129 0.000 0.809 100 E CB -0.185 29.700 29.700 0.309 0.000 0.756 100 E HN 0.179 nan 8.360 nan 0.000 0.459 101 L N 2.113 123.284 121.223 -0.087 0.000 1.989 101 L HA -0.210 4.131 4.340 0.001 0.000 0.211 101 L C 2.294 178.945 176.870 -0.365 0.000 1.071 101 L CA 1.844 56.350 54.840 -0.556 0.000 0.749 101 L CB -0.384 41.167 42.059 -0.847 0.000 0.890 101 L HN 0.012 nan 8.230 nan 0.000 0.431 102 R N -0.907 119.361 120.500 -0.387 0.000 2.120 102 R HA -0.130 4.211 4.340 0.001 0.000 0.234 102 R C 2.039 178.232 176.300 -0.178 0.000 1.123 102 R CA 1.225 57.126 56.100 -0.332 0.000 0.975 102 R CB -0.751 29.261 30.300 -0.480 0.000 0.866 102 R HN 0.477 nan 8.270 nan 0.000 0.446 103 E N 1.546 121.664 120.200 -0.137 0.000 2.072 103 E HA -0.162 4.189 4.350 0.001 0.000 0.191 103 E C 1.923 178.510 176.600 -0.023 0.000 0.985 103 E CA 1.191 57.556 56.400 -0.059 0.000 0.801 103 E CB 0.072 29.757 29.700 -0.024 0.000 0.750 103 E HN 0.462 nan 8.360 nan 0.000 0.452 104 Q N -0.365 119.418 119.800 -0.029 0.000 2.436 104 Q HA -0.057 4.284 4.340 0.001 0.000 0.209 104 Q C 1.435 177.445 176.000 0.015 0.000 0.965 104 Q CA 0.337 56.147 55.803 0.011 0.000 0.910 104 Q CB 0.270 29.035 28.738 0.045 0.000 0.980 104 Q HN 0.048 nan 8.270 nan 0.000 0.491 105 L N -0.939 120.287 121.223 0.005 0.000 2.640 105 L HA 0.165 4.506 4.340 0.001 0.000 0.230 105 L C 1.753 178.747 176.870 0.206 0.000 1.123 105 L CA 0.662 55.563 54.840 0.102 0.000 0.900 105 L CB 0.067 42.172 42.059 0.077 0.000 1.146 105 L HN -0.031 nan 8.230 nan 0.000 0.484 106 S N -0.824 114.941 115.700 0.109 0.000 2.399 106 S HA -0.176 4.295 4.470 0.001 0.000 0.235 106 S C 0.979 175.716 174.600 0.228 0.000 1.063 106 S CA 1.652 59.933 58.200 0.135 0.000 1.070 106 S CB -0.131 63.105 63.200 0.059 0.000 0.904 106 S HN 0.503 nan 8.310 nan 0.000 0.456 107 S N -0.656 115.064 115.700 0.034 0.000 2.605 107 S HA 0.494 4.964 4.470 0.001 0.000 0.279 107 S C -1.198 173.180 174.600 -0.371 0.000 1.166 107 S CA -0.441 57.642 58.200 -0.195 0.000 0.975 107 S CB 1.196 64.368 63.200 -0.048 0.000 1.111 107 S HN 0.539 nan 8.310 nan 0.000 0.465 108 V N 2.763 122.223 119.914 -0.756 0.000 2.841 108 V HA 0.804 4.925 4.120 0.001 0.000 0.310 108 V C 0.560 176.370 176.094 -0.473 0.000 1.090 108 V CA -0.019 61.942 62.300 -0.565 0.000 0.930 108 V CB 1.640 33.048 31.823 -0.691 0.000 1.014 108 V HN 1.034 nan 8.190 nan 0.000 0.425 109 S N 1.690 117.254 115.700 -0.227 0.000 2.548 109 S HA 0.324 4.794 4.470 0.001 0.000 0.215 109 S C 0.737 175.285 174.600 -0.086 0.000 0.976 109 S CA 0.458 58.575 58.200 -0.139 0.000 0.908 109 S CB -0.042 63.115 63.200 -0.072 0.000 0.781 109 S HN 1.712 nan 8.310 nan 0.000 0.519 110 S N -0.227 115.433 115.700 -0.067 0.000 2.563 110 S HA 0.662 5.132 4.470 0.001 0.000 0.279 110 S C -2.104 172.580 174.600 0.141 0.000 1.155 110 S CA -0.681 57.539 58.200 0.033 0.000 0.928 110 S CB 1.160 64.379 63.200 0.032 0.000 1.107 110 S HN 0.379 nan 8.310 nan 0.000 0.462 111 F N 3.397 123.361 119.950 0.023 0.000 2.722 111 F HA 0.547 5.075 4.527 0.001 0.000 0.336 111 F C -1.071 174.869 175.800 0.233 0.000 1.216 111 F CA -0.176 57.905 58.000 0.135 0.000 1.065 111 F CB 1.437 40.523 39.000 0.144 0.000 1.325 111 F HN 0.703 nan 8.300 nan 0.000 0.524 112 E N 6.153 126.288 120.200 -0.107 0.000 2.263 112 E HA 0.341 4.691 4.350 0.001 0.000 0.268 112 E C -1.475 175.129 176.600 0.007 0.000 0.884 112 E CA -0.949 55.470 56.400 0.032 0.000 0.766 112 E CB 1.834 31.569 29.700 0.057 0.000 1.196 112 E HN 0.796 nan 8.360 nan 0.000 0.416 113 R N 4.880 125.432 120.500 0.085 0.000 2.297 113 R HA 0.450 4.790 4.340 0.001 0.000 0.308 113 R C -1.114 175.242 176.300 0.093 0.000 1.029 113 R CA -0.203 55.868 56.100 -0.047 0.000 0.929 113 R CB 0.422 30.731 30.300 0.015 0.000 1.046 113 R HN 0.428 nan 8.270 nan 0.000 0.461 114 F N -0.295 119.563 119.950 -0.153 0.000 2.662 114 F HA 0.400 4.927 4.527 0.001 0.000 0.312 114 F C -1.169 174.580 175.800 -0.085 0.000 1.113 114 F CA -1.244 56.734 58.000 -0.038 0.000 0.951 114 F CB 1.498 40.438 39.000 -0.101 0.000 1.344 114 F HN 0.433 nan 8.300 nan 0.000 0.462 115 E N 2.489 122.590 120.200 -0.164 0.000 1.963 115 E HA 0.297 4.647 4.350 0.001 0.000 0.274 115 E C 0.928 177.245 176.600 -0.472 0.000 1.061 115 E CA -0.320 55.738 56.400 -0.570 0.000 0.847 115 E CB 0.496 29.917 29.700 -0.465 0.000 1.083 115 E HN 0.717 nan 8.360 nan 0.000 0.402 116 I N 1.474 121.541 120.570 -0.838 0.000 2.252 116 I HA -0.088 4.083 4.170 0.001 0.000 0.245 116 I C 0.288 176.008 176.117 -0.662 0.000 1.102 116 I CA 0.874 61.639 61.300 -0.890 0.000 1.385 116 I CB -0.115 37.014 38.000 -1.452 0.000 1.064 116 I HN 0.283 nan 8.210 nan 0.000 0.414 117 F N 2.966 122.742 119.950 -0.289 0.000 2.451 117 F HA 0.506 5.034 4.527 0.001 0.000 0.367 117 F C -2.536 173.120 175.800 -0.241 0.000 1.100 117 F CA -3.627 54.235 58.000 -0.231 0.000 1.171 117 F CB 0.005 38.944 39.000 -0.102 0.000 1.405 117 F HN -0.268 nan 8.300 nan 0.000 0.482 118 P HA -0.020 nan 4.420 nan 0.000 0.261 118 P C 1.073 178.324 177.300 -0.082 0.000 1.183 118 P CA 0.106 63.139 63.100 -0.111 0.000 0.761 118 P CB 0.869 32.518 31.700 -0.085 0.000 0.785 119 K N 2.624 123.013 120.400 -0.019 0.000 2.103 119 K HA -0.193 4.128 4.320 0.001 0.000 0.207 119 K C 1.802 178.433 176.600 0.052 0.000 1.048 119 K CA 1.909 58.248 56.287 0.088 0.000 0.930 119 K CB -0.366 32.188 32.500 0.090 0.000 0.716 119 K HN 0.313 nan 8.250 nan 0.000 0.444 120 T N -0.697 113.860 114.554 0.004 0.000 2.915 120 T HA -0.053 4.297 4.350 0.001 0.000 0.269 120 T C 1.434 176.116 174.700 -0.031 0.000 1.071 120 T CA 1.619 63.720 62.100 0.001 0.000 1.132 120 T CB -0.070 68.798 68.868 0.000 0.000 0.878 120 T HN 0.499 nan 8.240 nan 0.000 0.479 121 S N -1.535 114.113 115.700 -0.087 0.000 2.733 121 S HA 0.303 4.774 4.470 0.001 0.000 0.247 121 S C 1.732 176.186 174.600 -0.243 0.000 1.043 121 S CA -0.102 58.026 58.200 -0.121 0.000 1.066 121 S CB 0.291 63.435 63.200 -0.094 0.000 1.045 121 S HN 0.223 nan 8.310 nan 0.000 0.586 122 S N 0.679 116.115 115.700 -0.439 0.000 2.478 122 S HA 0.228 4.699 4.470 0.001 0.000 0.222 122 S C -0.434 173.502 174.600 -1.107 0.000 1.008 122 S CA -0.016 57.608 58.200 -0.958 0.000 0.928 122 S CB -0.194 62.149 63.200 -1.428 0.000 0.781 122 S HN 0.809 nan 8.310 nan 0.000 0.518 123 W N 1.973 123.238 121.300 -0.057 0.000 1.890 123 W HA 0.383 5.043 4.660 0.001 0.000 0.293 123 W C -2.269 174.242 176.519 -0.013 0.000 0.895 123 W CA -1.551 55.773 57.345 -0.035 0.000 1.968 123 W CB 0.390 29.817 29.460 -0.056 0.000 2.198 123 W HN 0.027 nan 8.180 nan 0.000 0.401 124 P HA -0.079 nan 4.420 nan 0.000 0.229 124 P C 0.594 177.891 177.300 -0.004 0.000 1.160 124 P CA 1.288 64.406 63.100 0.031 0.000 0.777 124 P CB 0.517 32.209 31.700 -0.014 0.000 0.814 125 N N -0.965 117.724 118.700 -0.019 0.000 2.214 125 N HA 0.072 4.812 4.740 0.001 0.000 0.214 125 N C -0.232 174.906 175.510 -0.620 0.000 1.132 125 N CA 0.143 53.031 53.050 -0.270 0.000 0.856 125 N CB 0.125 38.411 38.487 -0.335 0.000 1.020 125 N HN 0.382 nan 8.380 nan 0.000 0.509 126 H N -1.180 117.839 119.070 -0.085 0.000 2.928 126 H HA 0.260 4.817 4.556 0.001 0.000 0.371 126 H C -1.021 174.254 175.328 -0.088 0.000 1.186 126 H CA -0.791 55.157 56.048 -0.168 0.000 1.134 126 H CB 1.529 31.109 29.762 -0.303 0.000 1.824 126 H HN -0.181 nan 8.280 nan 0.000 0.554 127 D N 0.600 121.010 120.400 0.016 0.000 2.316 127 D HA 0.078 4.718 4.640 0.001 0.000 0.245 127 D C 0.321 176.597 176.300 -0.040 0.000 1.171 127 D CA 0.027 54.014 54.000 -0.021 0.000 0.856 127 D CB 0.890 41.657 40.800 -0.056 0.000 1.090 127 D HN 0.620 nan 8.370 nan 0.000 0.476 128 S N 2.509 118.204 115.700 -0.008 0.000 2.554 128 S HA 0.124 4.594 4.470 0.001 0.000 0.226 128 S C 0.860 175.451 174.600 -0.015 0.000 0.980 128 S CA -0.387 57.807 58.200 -0.009 0.000 0.939 128 S CB 0.285 63.542 63.200 0.096 0.000 0.832 128 S HN 0.335 nan 8.310 nan 0.000 0.486 129 N N 1.950 120.626 118.700 -0.040 0.000 2.463 129 N HA 0.160 4.900 4.740 0.001 0.000 0.183 129 N C -0.157 175.300 175.510 -0.088 0.000 1.064 129 N CA 0.479 53.505 53.050 -0.039 0.000 0.879 129 N CB 0.164 38.639 38.487 -0.020 0.000 1.148 129 N HN 0.479 nan 8.380 nan 0.000 0.451 130 K N 0.903 121.217 120.400 -0.143 0.000 2.758 130 K HA 0.368 4.689 4.320 0.001 0.000 0.250 130 K C 0.150 176.530 176.600 -0.366 0.000 1.268 130 K CA -0.254 55.907 56.287 -0.211 0.000 1.228 130 K CB 0.364 32.737 32.500 -0.212 0.000 1.715 130 K HN -0.006 nan 8.250 nan 0.000 0.334 131 G N 0.820 109.402 108.800 -0.364 0.000 4.370 131 G HA2 0.353 4.314 3.960 0.001 0.000 0.295 131 G HA3 0.353 4.314 3.960 0.001 0.000 0.295 131 G C -1.260 173.348 174.900 -0.485 0.000 1.312 131 G CA -0.168 44.548 45.100 -0.639 0.000 0.845 131 G HN 0.226 nan 8.290 nan 0.000 0.531 132 V N 0.033 119.710 119.914 -0.394 0.000 3.049 132 V HA 0.914 5.035 4.120 0.001 0.000 0.309 132 V C -0.772 175.306 176.094 -0.028 0.000 1.148 132 V CA -0.315 61.935 62.300 -0.084 0.000 0.990 132 V CB 2.690 34.486 31.823 -0.045 0.000 1.039 132 V HN 0.480 nan 8.190 nan 0.000 0.430 133 T N 2.411 117.057 114.554 0.153 0.000 2.889 133 T HA 0.610 4.960 4.350 0.001 0.000 0.315 133 T C 0.674 175.474 174.700 0.166 0.000 1.291 133 T CA 0.408 62.631 62.100 0.206 0.000 1.028 133 T CB 1.823 70.971 68.868 0.467 0.000 1.235 133 T HN 1.107 nan 8.240 nan 0.000 0.491 134 A N 1.804 124.701 122.820 0.129 0.000 2.121 134 A HA 0.353 4.673 4.320 0.001 0.000 0.218 134 A C 2.331 179.969 177.584 0.091 0.000 1.154 134 A CA 1.745 53.836 52.037 0.090 0.000 0.679 134 A CB -0.870 18.167 19.000 0.062 0.000 0.795 134 A HN 1.118 nan 8.150 nan 0.000 0.458 135 A N -1.561 121.337 122.820 0.129 0.000 2.067 135 A HA 0.007 4.327 4.320 0.001 0.000 0.219 135 A C 1.059 178.691 177.584 0.080 0.000 1.158 135 A CA 1.244 53.337 52.037 0.094 0.000 0.661 135 A CB -0.599 18.457 19.000 0.092 0.000 0.801 135 A HN 0.563 nan 8.150 nan 0.000 0.452 136 c N 1.382 120.042 118.600 0.099 0.000 2.787 136 c HA 0.408 4.979 4.570 0.001 0.000 0.265 136 c C -2.666 171.454 174.090 0.050 0.000 1.190 136 c CA -1.695 54.642 56.329 0.014 0.000 1.616 136 c CB 0.162 42.607 42.510 -0.109 0.000 1.732 136 c HN 0.377 nan 8.230 nan 0.000 0.433 137 P HA 0.179 nan 4.420 nan 0.000 0.279 137 P C -0.139 177.242 177.300 0.134 0.000 1.239 137 P CA 0.557 63.708 63.100 0.084 0.000 0.789 137 P CB 1.273 33.009 31.700 0.060 0.000 0.933 138 H N 2.255 121.337 119.070 0.019 0.000 4.199 138 H HA 0.403 4.960 4.556 0.001 0.000 0.167 138 H C 0.499 175.836 175.328 0.015 0.000 1.512 138 H CA -0.417 55.641 56.048 0.016 0.000 1.274 138 H CB 0.555 30.332 29.762 0.024 0.000 1.058 138 H HN 0.367 nan 8.280 nan 0.000 0.560 139 A N 0.397 123.068 122.820 -0.248 0.000 3.004 139 A HA 0.249 4.570 4.320 0.001 0.000 0.252 139 A C 1.237 178.772 177.584 -0.082 0.000 1.802 139 A CA 0.950 52.836 52.037 -0.252 0.000 1.424 139 A CB -1.710 17.117 19.000 -0.288 0.000 1.005 139 A HN 0.921 nan 8.150 nan 0.000 0.631 140 G N -1.118 107.661 108.800 -0.035 0.000 2.284 140 G HA2 0.022 3.982 3.960 0.001 0.000 0.247 140 G HA3 0.022 3.982 3.960 0.001 0.000 0.247 140 G C 0.597 175.507 174.900 0.017 0.000 1.012 140 G CA 0.283 45.379 45.100 -0.006 0.000 0.618 140 G HN 1.878 nan 8.290 nan 0.000 0.521 141 A N 0.229 123.069 122.820 0.032 0.000 2.282 141 A HA 0.736 5.057 4.320 0.001 0.000 0.319 141 A C 0.464 178.089 177.584 0.068 0.000 1.121 141 A CA -0.048 52.016 52.037 0.045 0.000 0.836 141 A CB 0.554 19.581 19.000 0.046 0.000 1.146 141 A HN 0.410 nan 8.150 nan 0.000 0.494 142 K N 0.665 121.100 120.400 0.057 0.000 2.489 142 K HA 0.331 4.652 4.320 0.001 0.000 0.278 142 K C 0.130 176.785 176.600 0.092 0.000 1.000 142 K CA 0.417 56.747 56.287 0.071 0.000 1.012 142 K CB 0.509 33.036 32.500 0.046 0.000 0.903 142 K HN 0.609 nan 8.250 nan 0.000 0.485 143 S N 1.455 117.229 115.700 0.123 0.000 2.973 143 S HA 0.727 5.197 4.470 0.001 0.000 0.317 143 S C -1.912 172.834 174.600 0.243 0.000 1.196 143 S CA -0.738 57.548 58.200 0.143 0.000 0.894 143 S CB 0.659 63.928 63.200 0.115 0.000 1.292 143 S HN 0.445 nan 8.310 nan 0.000 0.614 144 F N -0.137 119.800 119.950 -0.023 0.000 2.831 144 F HA 0.586 5.114 4.527 0.001 0.000 0.318 144 F C -1.690 174.056 175.800 -0.089 0.000 1.174 144 F CA -1.210 56.756 58.000 -0.057 0.000 0.918 144 F CB 0.418 39.477 39.000 0.098 0.000 1.364 144 F HN 0.667 nan 8.300 nan 0.000 0.475 145 Y N 3.031 122.938 120.300 -0.654 0.000 2.578 145 Y HA 0.147 4.698 4.550 0.001 0.000 0.339 145 Y C 1.581 177.415 175.900 -0.109 0.000 1.231 145 Y CA 0.123 57.980 58.100 -0.406 0.000 1.461 145 Y CB 0.444 38.564 38.460 -0.565 0.000 1.323 145 Y HN 0.362 nan 8.280 nan 0.000 0.590 146 K N 1.043 121.497 120.400 0.088 0.000 2.155 146 K HA -0.093 4.228 4.320 0.001 0.000 0.203 146 K C 0.553 177.274 176.600 0.201 0.000 1.052 146 K CA 1.084 57.435 56.287 0.107 0.000 0.948 146 K CB 0.025 32.530 32.500 0.009 0.000 0.728 146 K HN 0.612 nan 8.250 nan 0.000 0.448 147 N N 0.519 119.313 118.700 0.158 0.000 2.336 147 N HA 0.115 4.856 4.740 0.001 0.000 0.189 147 N C 0.276 175.875 175.510 0.147 0.000 1.113 147 N CA 0.389 53.556 53.050 0.195 0.000 0.858 147 N CB 0.397 38.944 38.487 0.100 0.000 0.970 147 N HN 0.105 nan 8.380 nan 0.000 0.471 148 L N 0.180 121.505 121.223 0.170 0.000 2.333 148 L HA 0.586 4.926 4.340 0.001 0.000 0.263 148 L C -0.568 176.510 176.870 0.346 0.000 1.014 148 L CA -0.814 54.149 54.840 0.205 0.000 0.820 148 L CB 2.441 44.613 42.059 0.188 0.000 1.352 148 L HN -0.245 nan 8.230 nan 0.000 0.421 149 I N 0.453 121.179 120.570 0.259 0.000 2.465 149 I HA 0.228 4.398 4.170 0.001 0.000 0.291 149 I C -1.260 174.937 176.117 0.133 0.000 1.014 149 I CA -0.274 61.153 61.300 0.212 0.000 1.093 149 I CB 2.427 40.463 38.000 0.060 0.000 1.267 149 I HN 0.551 nan 8.210 nan 0.000 0.431 150 W N 8.700 129.859 121.300 -0.235 0.000 2.226 150 W HA 0.428 5.089 4.660 0.001 0.000 0.379 150 W C -1.092 175.250 176.519 -0.295 0.000 0.923 150 W CA -1.151 55.953 57.345 -0.401 0.000 1.524 150 W CB -0.003 28.915 29.460 -0.903 0.000 1.552 150 W HN 0.288 nan 8.180 nan 0.000 0.337 151 L N 5.395 126.643 121.223 0.042 0.000 2.426 151 L HA 0.312 4.653 4.340 0.001 0.000 0.271 151 L C 0.284 177.240 176.870 0.143 0.000 1.169 151 L CA -0.297 54.496 54.840 -0.077 0.000 0.836 151 L CB 0.643 42.499 42.059 -0.337 0.000 1.112 151 L HN -0.060 nan 8.230 nan 0.000 0.465 152 V N 2.254 122.209 119.914 0.068 0.000 3.078 152 V HA 0.280 4.401 4.120 0.001 0.000 0.311 152 V C -0.428 175.773 176.094 0.179 0.000 1.138 152 V CA -1.073 61.293 62.300 0.111 0.000 1.007 152 V CB 2.535 34.227 31.823 -0.218 0.000 1.045 152 V HN 0.813 nan 8.190 nan 0.000 0.432 153 K N 2.134 122.691 120.400 0.263 0.000 2.469 153 K HA 0.201 4.521 4.320 0.001 0.000 0.274 153 K C -0.474 176.140 176.600 0.023 0.000 0.983 153 K CA -0.079 56.334 56.287 0.209 0.000 0.974 153 K CB 0.762 33.399 32.500 0.228 0.000 0.913 153 K HN 0.491 nan 8.250 nan 0.000 0.493 154 K N 1.867 122.243 120.400 -0.039 0.000 2.263 154 K HA 0.198 4.518 4.320 0.001 0.000 0.272 154 K C 0.483 177.052 176.600 -0.051 0.000 1.033 154 K CA 0.421 56.668 56.287 -0.067 0.000 0.884 154 K CB 0.995 33.426 32.500 -0.114 0.000 1.107 154 K HN 0.910 nan 8.250 nan 0.000 0.460 155 G N 3.932 112.708 108.800 -0.041 0.000 2.646 155 G HA2 -0.376 3.584 3.960 0.001 0.000 0.324 155 G HA3 -0.376 3.584 3.960 0.001 0.000 0.324 155 G C 0.475 175.365 174.900 -0.017 0.000 1.195 155 G CA 0.552 45.634 45.100 -0.031 0.000 0.976 155 G HN 0.669 nan 8.290 nan 0.000 0.546 156 N N 1.020 119.714 118.700 -0.011 0.000 2.235 156 N HA 0.459 5.200 4.740 0.001 0.000 0.231 156 N C -0.480 175.046 175.510 0.026 0.000 1.177 156 N CA 0.759 53.813 53.050 0.006 0.000 0.874 156 N CB 0.938 39.426 38.487 0.002 0.000 1.097 156 N HN 0.435 nan 8.380 nan 0.000 0.518 157 S N -0.165 115.548 115.700 0.022 0.000 2.538 157 S HA 0.384 4.854 4.470 0.001 0.000 0.288 157 S C -1.853 172.792 174.600 0.075 0.000 1.108 157 S CA -0.418 57.804 58.200 0.038 0.000 0.971 157 S CB 0.936 64.127 63.200 -0.016 0.000 1.041 157 S HN 0.201 nan 8.310 nan 0.000 0.483 158 Y N 5.973 126.283 120.300 0.017 0.000 2.555 158 Y HA 0.459 5.010 4.550 0.001 0.000 0.326 158 Y C -2.462 173.480 175.900 0.070 0.000 0.984 158 Y CA -2.040 56.102 58.100 0.070 0.000 1.298 158 Y CB 0.947 39.492 38.460 0.142 0.000 1.094 158 Y HN 0.437 nan 8.280 nan 0.000 0.500 159 P HA 0.088 nan 4.420 nan 0.000 0.276 159 P C -0.747 176.689 177.300 0.226 0.000 1.244 159 P CA -0.577 62.574 63.100 0.085 0.000 0.801 159 P CB 0.937 32.605 31.700 -0.053 0.000 1.006 160 K N 2.305 122.811 120.400 0.177 0.000 2.466 160 K HA 0.001 4.321 4.320 0.001 0.000 0.278 160 K C -0.345 176.352 176.600 0.161 0.000 1.048 160 K CA 0.055 56.438 56.287 0.159 0.000 1.088 160 K CB -0.273 32.303 32.500 0.127 0.000 0.884 160 K HN 0.526 nan 8.250 nan 0.000 0.478 161 L N 2.716 124.015 121.223 0.127 0.000 2.322 161 L HA 0.392 4.732 4.340 0.001 0.000 0.279 161 L C -0.829 176.099 176.870 0.096 0.000 1.036 161 L CA -0.185 54.708 54.840 0.088 0.000 0.807 161 L CB 1.737 43.693 42.059 -0.172 0.000 1.226 161 L HN 0.629 nan 8.230 nan 0.000 0.433 162 S N 3.561 119.330 115.700 0.115 0.000 2.614 162 S HA 0.657 5.127 4.470 0.001 0.000 0.275 162 S C -1.315 173.337 174.600 0.087 0.000 1.161 162 S CA -0.666 57.602 58.200 0.114 0.000 0.969 162 S CB 1.160 64.421 63.200 0.102 0.000 1.059 162 S HN 0.697 nan 8.310 nan 0.000 0.482 163 K N 1.986 122.450 120.400 0.106 0.000 2.561 163 K HA 0.648 4.968 4.320 0.001 0.000 0.254 163 K C -1.510 175.207 176.600 0.194 0.000 0.942 163 K CA -0.244 56.054 56.287 0.018 0.000 0.818 163 K CB 1.901 34.254 32.500 -0.245 0.000 1.306 163 K HN 0.510 nan 8.250 nan 0.000 0.435 164 S N 1.996 117.845 115.700 0.249 0.000 2.566 164 S HA 0.559 5.030 4.470 0.001 0.000 0.298 164 S C -1.788 173.133 174.600 0.536 0.000 1.083 164 S CA -0.661 57.755 58.200 0.361 0.000 0.978 164 S CB 1.045 64.360 63.200 0.193 0.000 1.073 164 S HN 0.494 nan 8.310 nan 0.000 0.491 165 Y N 2.280 122.770 120.300 0.316 0.000 2.373 165 Y HA 0.633 5.183 4.550 0.001 0.000 0.336 165 Y C -1.164 174.797 175.900 0.102 0.000 0.979 165 Y CA -1.232 56.967 58.100 0.166 0.000 1.080 165 Y CB 0.553 39.011 38.460 -0.004 0.000 1.190 165 Y HN 0.657 nan 8.280 nan 0.000 0.446 166 I N 3.709 123.904 120.570 -0.625 0.000 2.365 166 I HA 0.367 4.537 4.170 0.001 0.000 0.291 166 I C -0.031 175.533 176.117 -0.921 0.000 1.004 166 I CA -0.766 60.208 61.300 -0.544 0.000 1.311 166 I CB 1.026 38.862 38.000 -0.273 0.000 1.401 166 I HN 0.603 nan 8.210 nan 0.000 0.491 167 N N 5.316 123.735 118.700 -0.468 0.000 2.421 167 N HA -0.005 4.735 4.740 0.001 0.000 0.260 167 N C 0.175 175.598 175.510 -0.144 0.000 1.173 167 N CA -0.251 52.669 53.050 -0.217 0.000 0.960 167 N CB 0.302 38.808 38.487 0.031 0.000 1.273 167 N HN 0.723 nan 8.380 nan 0.000 0.497 168 D N 1.564 121.870 120.400 -0.157 0.000 2.342 168 D HA 0.040 4.681 4.640 0.001 0.000 0.221 168 D C 0.686 176.943 176.300 -0.072 0.000 1.101 168 D CA 0.060 54.001 54.000 -0.099 0.000 0.837 168 D CB 0.301 41.038 40.800 -0.104 0.000 0.938 168 D HN 0.174 nan 8.370 nan 0.000 0.508 169 K N 0.195 120.561 120.400 -0.058 0.000 2.432 169 K HA 0.212 4.533 4.320 0.001 0.000 0.196 169 K C 1.686 178.260 176.600 -0.043 0.000 1.038 169 K CA 0.853 57.091 56.287 -0.082 0.000 0.986 169 K CB -0.322 32.110 32.500 -0.113 0.000 0.782 169 K HN 0.277 nan 8.250 nan 0.000 0.485 170 G N 0.325 109.113 108.800 -0.019 0.000 2.245 170 G HA2 -0.379 3.582 3.960 0.001 0.000 0.264 170 G HA3 -0.379 3.582 3.960 0.001 0.000 0.264 170 G C 0.067 174.975 174.900 0.013 0.000 0.985 170 G CA 1.201 46.298 45.100 -0.005 0.000 0.625 170 G HN 0.400 nan 8.290 nan 0.000 0.536 171 K N 0.761 121.175 120.400 0.023 0.000 2.354 171 K HA 0.615 4.935 4.320 0.001 0.000 0.238 171 K C 0.341 176.986 176.600 0.074 0.000 1.068 171 K CA -0.564 55.751 56.287 0.046 0.000 0.925 171 K CB 0.958 33.486 32.500 0.048 0.000 1.286 171 K HN 0.465 nan 8.250 nan 0.000 0.500 172 E N 0.377 120.636 120.200 0.099 0.000 2.343 172 E HA 0.278 4.628 4.350 0.001 0.000 0.269 172 E C -0.724 175.980 176.600 0.172 0.000 1.047 172 E CA -0.932 55.550 56.400 0.137 0.000 0.874 172 E CB 1.364 31.152 29.700 0.148 0.000 1.033 172 E HN 0.253 nan 8.360 nan 0.000 0.409 173 V N 2.650 122.695 119.914 0.217 0.000 2.495 173 V HA 0.377 4.498 4.120 0.001 0.000 0.298 173 V C -0.887 175.372 176.094 0.276 0.000 1.031 173 V CA -1.135 61.323 62.300 0.264 0.000 0.871 173 V CB 1.425 33.456 31.823 0.347 0.000 0.988 173 V HN 0.659 nan 8.190 nan 0.000 0.432 174 L N 7.506 128.907 121.223 0.297 0.000 2.281 174 L HA 0.706 5.046 4.340 0.001 0.000 0.285 174 L C -0.236 176.825 176.870 0.317 0.000 1.074 174 L CA 0.361 55.410 54.840 0.347 0.000 0.817 174 L CB 1.360 43.636 42.059 0.362 0.000 1.168 174 L HN 0.880 nan 8.230 nan 0.000 0.434 175 V N 6.416 126.537 119.914 0.346 0.000 2.604 175 V HA 0.696 4.817 4.120 0.001 0.000 0.305 175 V C -0.956 175.418 176.094 0.467 0.000 1.043 175 V CA -0.564 61.932 62.300 0.326 0.000 0.888 175 V CB 1.839 33.825 31.823 0.271 0.000 0.995 175 V HN 0.738 nan 8.190 nan 0.000 0.429 176 L N 6.255 127.703 121.223 0.376 0.000 2.333 176 L HA 0.947 5.287 4.340 0.001 0.000 0.269 176 L C -0.505 176.596 176.870 0.385 0.000 1.010 176 L CA -0.149 54.860 54.840 0.281 0.000 0.818 176 L CB 1.965 44.094 42.059 0.116 0.000 1.306 176 L HN 0.988 nan 8.230 nan 0.000 0.430 177 W N 0.207 121.565 121.300 0.097 0.000 3.005 177 W HA 0.864 5.525 4.660 0.001 0.000 0.343 177 W C -0.896 175.609 176.519 -0.024 0.000 1.243 177 W CA -1.114 56.248 57.345 0.027 0.000 1.186 177 W CB 1.033 30.566 29.460 0.120 0.000 1.453 177 W HN 0.647 nan 8.180 nan 0.000 0.575 178 G N 0.667 109.489 108.800 0.035 0.000 2.619 178 G HA2 0.725 4.685 3.960 0.001 0.000 0.296 178 G HA3 0.725 4.685 3.960 0.001 0.000 0.296 178 G C -2.043 172.741 174.900 -0.193 0.000 1.334 178 G CA -1.043 43.927 45.100 -0.217 0.000 0.934 178 G HN 1.311 nan 8.290 nan 0.000 0.476 179 I N -1.001 119.391 120.570 -0.297 0.000 2.498 179 I HA 0.547 4.717 4.170 0.001 0.000 0.290 179 I C -0.658 175.191 176.117 -0.446 0.000 1.032 179 I CA -0.910 60.169 61.300 -0.368 0.000 1.073 179 I CB 2.181 39.908 38.000 -0.455 0.000 1.251 179 I HN 0.622 nan 8.210 nan 0.000 0.426 180 H N 6.450 125.188 119.070 -0.553 0.000 2.527 180 H HA 0.383 4.939 4.556 0.001 0.000 0.321 180 H C -1.115 173.956 175.328 -0.427 0.000 1.087 180 H CA -0.531 55.232 56.048 -0.475 0.000 1.337 180 H CB 0.780 30.299 29.762 -0.405 0.000 1.440 180 H HN 0.683 nan 8.280 nan 0.000 0.490 181 H N 6.477 125.211 119.070 -0.559 0.000 2.638 181 H HA 0.216 4.772 4.556 0.001 0.000 0.303 181 H C -2.331 172.713 175.328 -0.475 0.000 1.034 181 H CA -1.831 53.998 56.048 -0.364 0.000 1.225 181 H CB 1.350 31.025 29.762 -0.146 0.000 1.394 181 H HN 0.526 nan 8.280 nan 0.000 0.477 182 P HA -0.014 nan 4.420 nan 0.000 0.271 182 P C 1.114 178.450 177.300 0.060 0.000 1.233 182 P CA -0.009 63.086 63.100 -0.009 0.000 0.789 182 P CB 1.109 32.893 31.700 0.141 0.000 0.951 183 S N -0.764 114.997 115.700 0.101 0.000 2.357 183 S HA -0.002 4.468 4.470 0.001 0.000 0.221 183 S C 0.721 175.361 174.600 0.066 0.000 1.031 183 S CA 1.634 59.886 58.200 0.085 0.000 0.982 183 S CB -0.432 62.829 63.200 0.100 0.000 0.853 183 S HN 0.782 nan 8.310 nan 0.000 0.458 184 T N -2.501 112.094 114.554 0.069 0.000 2.883 184 T HA 0.494 4.844 4.350 0.001 0.000 0.301 184 T C 0.734 175.467 174.700 0.055 0.000 1.158 184 T CA -0.332 61.800 62.100 0.054 0.000 1.007 184 T CB 1.444 70.338 68.868 0.044 0.000 1.186 184 T HN -0.120 nan 8.240 nan 0.000 0.499 185 S N 0.883 116.611 115.700 0.047 0.000 2.380 185 S HA -0.171 4.299 4.470 0.001 0.000 0.229 185 S C 2.452 177.074 174.600 0.037 0.000 1.043 185 S CA 1.624 59.851 58.200 0.045 0.000 1.038 185 S CB -0.964 62.258 63.200 0.037 0.000 0.872 185 S HN 0.986 nan 8.310 nan 0.000 0.456 186 A N 1.895 124.732 122.820 0.029 0.000 1.933 186 A HA -0.175 4.146 4.320 0.001 0.000 0.218 186 A C 1.900 179.491 177.584 0.010 0.000 1.175 186 A CA 1.690 53.738 52.037 0.017 0.000 0.628 186 A CB -0.575 18.434 19.000 0.015 0.000 0.814 186 A HN 0.387 nan 8.150 nan 0.000 0.444 187 D N -1.038 119.377 120.400 0.025 0.000 2.103 187 D HA -0.130 4.510 4.640 0.001 0.000 0.199 187 D C 2.109 178.406 176.300 -0.005 0.000 0.978 187 D CA 1.674 55.686 54.000 0.019 0.000 0.829 187 D CB -0.387 40.457 40.800 0.072 0.000 0.981 187 D HN 0.543 nan 8.370 nan 0.000 0.464 188 Q N 1.137 120.968 119.800 0.052 0.000 2.062 188 Q HA -0.224 4.117 4.340 0.001 0.000 0.209 188 Q C 2.019 178.037 176.000 0.031 0.000 0.996 188 Q CA 1.841 57.703 55.803 0.098 0.000 0.859 188 Q CB -0.355 28.462 28.738 0.131 0.000 0.920 188 Q HN 0.236 nan 8.270 nan 0.000 0.415 189 Q N -0.806 119.006 119.800 0.020 0.000 2.083 189 Q HA -0.128 4.213 4.340 0.001 0.000 0.198 189 Q C 2.183 178.163 176.000 -0.032 0.000 0.969 189 Q CA 1.534 57.344 55.803 0.012 0.000 0.838 189 Q CB -0.285 28.463 28.738 0.017 0.000 0.900 189 Q HN 0.488 nan 8.270 nan 0.000 0.436 190 S N 0.003 115.667 115.700 -0.060 0.000 2.370 190 S HA -0.114 4.356 4.470 0.001 0.000 0.226 190 S C 1.941 176.436 174.600 -0.174 0.000 1.033 190 S CA 1.067 59.212 58.200 -0.092 0.000 1.011 190 S CB -0.085 63.066 63.200 -0.081 0.000 0.852 190 S HN 0.409 nan 8.310 nan 0.000 0.457 191 L N -1.216 119.815 121.223 -0.320 0.000 2.202 191 L HA 0.130 4.471 4.340 0.001 0.000 0.205 191 L C 1.359 177.902 176.870 -0.545 0.000 1.083 191 L CA 0.801 55.279 54.840 -0.603 0.000 0.790 191 L CB -0.117 41.299 42.059 -1.072 0.000 0.942 191 L HN 0.374 nan 8.230 nan 0.000 0.452 192 Y N -2.394 117.900 120.300 -0.010 0.000 2.527 192 Y HA 0.198 4.749 4.550 0.001 0.000 0.247 192 Y C 1.542 177.421 175.900 -0.036 0.000 1.138 192 Y CA -0.337 57.710 58.100 -0.088 0.000 1.228 192 Y CB 0.285 38.565 38.460 -0.300 0.000 1.252 192 Y HN 0.004 nan 8.280 nan 0.000 0.531 193 Q N 0.450 120.302 119.800 0.087 0.000 2.171 193 Q HA -0.262 4.078 4.340 0.001 0.000 0.177 193 Q C -0.614 175.426 176.000 0.067 0.000 2.915 193 Q CA 2.088 57.937 55.803 0.075 0.000 0.195 193 Q CB -1.549 27.252 28.738 0.105 0.000 0.201 193 Q HN 0.458 nan 8.270 nan 0.000 0.378 194 N N 1.516 120.255 118.700 0.064 0.000 2.406 194 N HA 0.454 5.195 4.740 0.001 0.000 0.265 194 N C -0.294 175.243 175.510 0.045 0.000 1.203 194 N CA 0.829 53.906 53.050 0.046 0.000 0.945 194 N CB 0.691 39.193 38.487 0.024 0.000 1.165 194 N HN 0.563 nan 8.380 nan 0.000 0.485 195 A N 1.635 124.486 122.820 0.051 0.000 2.448 195 A HA 0.090 4.410 4.320 0.001 0.000 0.239 195 A C 0.827 178.443 177.584 0.052 0.000 1.080 195 A CA 0.002 52.072 52.037 0.054 0.000 0.779 195 A CB 0.001 19.030 19.000 0.048 0.000 1.026 195 A HN 0.749 nan 8.150 nan 0.000 0.499 196 D N -1.926 118.508 120.400 0.057 0.000 2.723 196 D HA -0.095 4.546 4.640 0.001 0.000 0.236 196 D C 0.263 176.615 176.300 0.086 0.000 1.138 196 D CA 1.200 55.243 54.000 0.072 0.000 0.676 196 D CB -1.357 39.486 40.800 0.071 0.000 1.069 196 D HN 1.070 nan 8.370 nan 0.000 0.430 197 A N 0.377 123.216 122.820 0.031 0.000 2.296 197 A HA 0.618 4.939 4.320 0.001 0.000 0.264 197 A C 0.039 177.664 177.584 0.068 0.000 1.097 197 A CA 0.148 52.159 52.037 -0.043 0.000 0.811 197 A CB 0.520 19.383 19.000 -0.229 0.000 1.072 197 A HN 0.659 nan 8.150 nan 0.000 0.495 198 Y N -2.811 117.470 120.300 -0.032 0.000 2.655 198 Y HA 0.715 5.265 4.550 0.001 0.000 0.336 198 Y C -1.123 174.799 175.900 0.036 0.000 1.154 198 Y CA -1.492 56.621 58.100 0.021 0.000 1.055 198 Y CB 0.934 39.424 38.460 0.051 0.000 1.295 198 Y HN 0.475 nan 8.280 nan 0.000 0.465 199 V N 2.292 122.354 119.914 0.247 0.000 2.789 199 V HA 0.535 4.656 4.120 0.001 0.000 0.311 199 V C -1.466 174.935 176.094 0.511 0.000 1.073 199 V CA -0.783 61.651 62.300 0.223 0.000 0.921 199 V CB 1.921 33.810 31.823 0.111 0.000 1.009 199 V HN 0.796 nan 8.190 nan 0.000 0.426 200 F N 3.895 124.003 119.950 0.264 0.000 2.540 200 F HA 0.867 5.395 4.527 0.001 0.000 0.317 200 F C -0.945 174.884 175.800 0.048 0.000 1.104 200 F CA -0.589 57.521 58.000 0.183 0.000 0.913 200 F CB 1.972 41.058 39.000 0.143 0.000 1.170 200 F HN 0.290 nan 8.300 nan 0.000 0.450 201 V N 4.307 123.527 119.914 -1.156 0.000 2.638 201 V HA 0.891 5.012 4.120 0.001 0.000 0.306 201 V C -0.225 175.129 176.094 -1.233 0.000 1.052 201 V CA -0.492 61.139 62.300 -1.115 0.000 0.885 201 V CB 1.506 32.723 31.823 -1.010 0.000 0.999 201 V HN 1.075 nan 8.190 nan 0.000 0.424 202 G N 1.730 110.103 108.800 -0.712 0.000 2.706 202 G HA2 0.772 4.733 3.960 0.001 0.000 0.297 202 G HA3 0.772 4.733 3.960 0.001 0.000 0.297 202 G C -0.572 174.302 174.900 -0.044 0.000 1.403 202 G CA 0.198 45.188 45.100 -0.184 0.000 0.954 202 G HN 0.889 nan 8.290 nan 0.000 0.500 203 T N -2.513 112.084 114.554 0.072 0.000 2.551 203 T HA 0.519 4.870 4.350 0.001 0.000 0.249 203 T C 1.353 176.106 174.700 0.089 0.000 0.851 203 T CA 0.477 62.618 62.100 0.069 0.000 1.149 203 T CB 0.964 69.878 68.868 0.077 0.000 1.456 203 T HN 0.264 nan 8.240 nan 0.000 0.514 204 S N 0.397 116.144 115.700 0.078 0.000 2.436 204 S HA 0.113 4.583 4.470 0.001 0.000 0.228 204 S C 1.466 176.108 174.600 0.071 0.000 1.014 204 S CA 0.458 58.698 58.200 0.067 0.000 0.950 204 S CB -0.215 63.017 63.200 0.054 0.000 0.784 204 S HN 0.513 nan 8.310 nan 0.000 0.504 205 K N -0.669 119.788 120.400 0.094 0.000 2.435 205 K HA 0.270 4.590 4.320 0.001 0.000 0.199 205 K C -0.275 176.388 176.600 0.106 0.000 1.153 205 K CA -0.005 56.335 56.287 0.089 0.000 0.974 205 K CB 0.111 32.668 32.500 0.095 0.000 0.997 205 K HN 0.377 nan 8.250 nan 0.000 0.547 206 Y N 1.016 121.317 120.300 0.001 0.000 2.360 206 Y HA 0.448 4.999 4.550 0.001 0.000 0.337 206 Y C -0.685 175.184 175.900 -0.052 0.000 1.039 206 Y CA -0.585 57.501 58.100 -0.024 0.000 1.109 206 Y CB 1.631 40.079 38.460 -0.021 0.000 1.201 206 Y HN -0.136 nan 8.280 nan 0.000 0.458 207 S N 6.234 121.649 115.700 -0.475 0.000 2.626 207 S HA 0.514 4.985 4.470 0.001 0.000 0.275 207 S C -1.835 172.484 174.600 -0.470 0.000 1.175 207 S CA -0.797 57.246 58.200 -0.262 0.000 0.982 207 S CB 0.595 63.823 63.200 0.048 0.000 1.093 207 S HN 0.760 nan 8.310 nan 0.000 0.472 208 K N 3.256 123.341 120.400 -0.524 0.000 2.561 208 K HA 0.402 4.723 4.320 0.001 0.000 0.254 208 K C -1.687 174.580 176.600 -0.556 0.000 0.942 208 K CA -0.684 55.263 56.287 -0.568 0.000 0.818 208 K CB 1.541 33.558 32.500 -0.805 0.000 1.306 208 K HN 0.547 nan 8.250 nan 0.000 0.435 209 K N 3.701 123.896 120.400 -0.342 0.000 2.130 209 K HA 0.456 4.776 4.320 0.001 0.000 0.268 209 K C -1.410 174.969 176.600 -0.368 0.000 0.983 209 K CA -0.527 55.693 56.287 -0.110 0.000 0.893 209 K CB 0.624 33.153 32.500 0.049 0.000 1.066 209 K HN 0.390 nan 8.250 nan 0.000 0.450 210 F N 2.189 122.195 119.950 0.094 0.000 2.540 210 F HA 0.448 4.976 4.527 0.001 0.000 0.317 210 F C -0.011 175.847 175.800 0.095 0.000 1.104 210 F CA -0.933 57.106 58.000 0.065 0.000 0.913 210 F CB 1.976 40.980 39.000 0.006 0.000 1.170 210 F HN 0.193 nan 8.300 nan 0.000 0.450 211 K N 2.741 123.306 120.400 0.276 0.000 2.259 211 K HA 0.516 4.837 4.320 0.001 0.000 0.252 211 K C -2.743 173.987 176.600 0.218 0.000 0.936 211 K CA -2.058 54.350 56.287 0.202 0.000 0.810 211 K CB 2.064 34.655 32.500 0.152 0.000 1.143 211 K HN 0.214 nan 8.250 nan 0.000 0.427 212 P HA 0.002 nan 4.420 nan 0.000 0.264 212 P C -1.177 176.296 177.300 0.289 0.000 1.193 212 P CA 0.072 63.285 63.100 0.189 0.000 0.763 212 P CB 0.433 32.170 31.700 0.063 0.000 0.810 213 E N 2.672 123.151 120.200 0.465 0.000 2.042 213 E HA 0.241 4.591 4.350 0.001 0.000 0.260 213 E C -0.307 176.343 176.600 0.083 0.000 0.975 213 E CA -0.353 56.111 56.400 0.107 0.000 0.799 213 E CB 0.038 29.654 29.700 -0.140 0.000 1.131 213 E HN 0.412 nan 8.360 nan 0.000 0.423 214 I N 3.063 123.684 120.570 0.086 0.000 2.379 214 I HA 0.372 4.542 4.170 0.001 0.000 0.290 214 I C 0.223 176.367 176.117 0.044 0.000 1.063 214 I CA 0.191 61.533 61.300 0.070 0.000 1.351 214 I CB 0.687 38.731 38.000 0.073 0.000 1.410 214 I HN 0.446 nan 8.210 nan 0.000 0.505 215 A N 6.568 129.411 122.820 0.038 0.000 2.567 215 A HA 0.567 4.888 4.320 0.001 0.000 0.291 215 A C -1.252 176.351 177.584 0.031 0.000 1.048 215 A CA -0.655 51.399 52.037 0.027 0.000 0.661 215 A CB 0.945 19.952 19.000 0.013 0.000 1.288 215 A HN 0.690 nan 8.150 nan 0.000 0.424 216 I N 0.873 121.459 120.570 0.027 0.000 2.304 216 I HA 0.717 4.887 4.170 0.001 0.000 0.291 216 I C -0.095 176.034 176.117 0.021 0.000 1.018 216 I CA -0.465 60.853 61.300 0.029 0.000 1.260 216 I CB 0.641 38.659 38.000 0.030 0.000 1.390 216 I HN 0.664 nan 8.210 nan 0.000 0.475 217 R N 6.966 127.479 120.500 0.022 0.000 2.549 217 R HA 0.563 4.904 4.340 0.001 0.000 0.267 217 R C -2.478 173.829 176.300 0.012 0.000 1.045 217 R CA -1.725 54.383 56.100 0.014 0.000 1.115 217 R CB -0.038 30.270 30.300 0.014 0.000 1.121 217 R HN 0.454 nan 8.270 nan 0.000 0.543 218 P HA -0.004 nan 4.420 nan 0.000 0.268 218 P C -0.820 176.480 177.300 0.001 0.000 1.204 218 P CA 0.113 63.216 63.100 0.006 0.000 0.768 218 P CB 0.435 32.139 31.700 0.005 0.000 0.842 219 K N 1.616 122.016 120.400 0.000 0.000 2.491 219 K HA 0.166 4.486 4.320 0.001 0.000 0.279 219 K C -0.461 176.129 176.600 -0.016 0.000 1.026 219 K CA 0.380 56.662 56.287 -0.008 0.000 1.070 219 K CB 0.074 32.572 32.500 -0.003 0.000 0.887 219 K HN 0.216 nan 8.250 nan 0.000 0.481 220 V N 4.371 124.265 119.914 -0.034 0.000 2.686 220 V HA 0.222 4.343 4.120 0.001 0.000 0.306 220 V C 0.051 176.108 176.094 -0.061 0.000 1.065 220 V CA -0.965 61.313 62.300 -0.037 0.000 0.894 220 V CB 1.679 33.483 31.823 -0.033 0.000 1.004 220 V HN 0.868 nan 8.190 nan 0.000 0.424 221 R N 2.681 123.158 120.500 -0.039 0.000 3.358 221 R HA -0.267 4.073 4.340 0.001 0.000 0.248 221 R C 0.485 176.759 176.300 -0.044 0.000 0.981 221 R CA 1.027 57.106 56.100 -0.035 0.000 0.662 221 R CB -1.294 28.984 30.300 -0.036 0.000 1.037 221 R HN 1.008 nan 8.270 nan 0.000 0.460 222 D N -1.849 118.532 120.400 -0.032 0.000 3.070 222 D HA -0.146 4.495 4.640 0.001 0.000 0.210 222 D C -0.747 175.539 176.300 -0.024 0.000 1.103 222 D CA 1.710 55.700 54.000 -0.017 0.000 0.980 222 D CB -0.061 40.739 40.800 0.001 0.000 1.100 222 D HN 0.362 nan 8.370 nan 0.000 0.423 223 Q N 0.009 119.765 119.800 -0.074 0.000 2.293 223 Q HA 0.437 4.777 4.340 0.001 0.000 0.261 223 Q C 0.585 176.562 176.000 -0.039 0.000 0.960 223 Q CA -0.205 55.544 55.803 -0.090 0.000 0.882 223 Q CB 1.543 30.070 28.738 -0.352 0.000 1.275 223 Q HN 0.379 nan 8.270 nan 0.000 0.445 224 E N 0.742 120.957 120.200 0.026 0.000 2.460 224 E HA 0.157 4.507 4.350 0.001 0.000 0.200 224 E C 0.712 177.353 176.600 0.068 0.000 1.011 224 E CA 0.032 56.456 56.400 0.039 0.000 0.912 224 E CB 0.759 30.486 29.700 0.045 0.000 0.953 224 E HN 0.685 nan 8.360 nan 0.000 0.494 225 G N 0.640 109.517 108.800 0.128 0.000 2.525 225 G HA2 0.410 4.370 3.960 0.001 0.000 0.287 225 G HA3 0.410 4.370 3.960 0.001 0.000 0.287 225 G C -0.028 174.991 174.900 0.199 0.000 1.350 225 G CA -0.442 44.759 45.100 0.168 0.000 1.039 225 G HN -0.112 nan 8.290 nan 0.000 0.513 226 R N -1.290 119.357 120.500 0.245 0.000 2.799 226 R HA 0.487 4.828 4.340 0.001 0.000 0.270 226 R C -1.135 175.358 176.300 0.321 0.000 1.010 226 R CA -0.792 55.496 56.100 0.313 0.000 0.916 226 R CB 1.961 32.353 30.300 0.153 0.000 1.228 226 R HN 0.505 nan 8.270 nan 0.000 0.469 227 M N 1.618 121.371 119.600 0.256 0.000 2.326 227 M HA 0.392 4.872 4.480 0.001 0.000 0.306 227 M C -1.074 174.984 176.300 -0.403 0.000 1.054 227 M CA -0.748 54.464 55.300 -0.147 0.000 0.922 227 M CB 2.010 34.393 32.600 -0.362 0.000 1.632 227 M HN 0.321 nan 8.290 nan 0.000 0.436 228 N N 2.724 121.192 118.700 -0.387 0.000 2.430 228 N HA 0.430 5.170 4.740 0.001 0.000 0.292 228 N C -1.752 173.307 175.510 -0.752 0.000 1.051 228 N CA -0.158 52.629 53.050 -0.437 0.000 0.917 228 N CB 1.129 39.572 38.487 -0.072 0.000 1.164 228 N HN 0.412 nan 8.380 nan 0.000 0.484 229 Y N 1.215 121.167 120.300 -0.580 0.000 2.360 229 Y HA 0.435 4.985 4.550 0.001 0.000 0.337 229 Y C -0.394 174.871 175.900 -1.059 0.000 1.039 229 Y CA -0.572 57.046 58.100 -0.803 0.000 1.109 229 Y CB 0.971 38.749 38.460 -1.137 0.000 1.201 229 Y HN 0.400 nan 8.280 nan 0.000 0.458 230 Y N 2.011 121.850 120.300 -0.768 0.000 2.545 230 Y HA 0.529 5.080 4.550 0.001 0.000 0.348 230 Y C -0.709 174.630 175.900 -0.935 0.000 1.002 230 Y CA -1.570 55.985 58.100 -0.908 0.000 1.039 230 Y CB 2.084 39.705 38.460 -1.397 0.000 1.271 230 Y HN 0.682 nan 8.280 nan 0.000 0.467 231 W N 0.318 121.287 121.300 -0.552 0.000 3.167 231 W HA 0.741 5.401 4.660 0.001 0.000 0.324 231 W C -2.095 174.407 176.519 -0.028 0.000 1.230 231 W CA -1.046 56.154 57.345 -0.242 0.000 1.184 231 W CB 1.578 31.037 29.460 -0.003 0.000 1.414 231 W HN 0.595 nan 8.180 nan 0.000 0.551 232 T N 1.683 116.424 114.554 0.313 0.000 2.889 232 T HA 0.546 4.897 4.350 0.001 0.000 0.315 232 T C -1.677 173.237 174.700 0.357 0.000 1.291 232 T CA -0.623 61.555 62.100 0.129 0.000 1.028 232 T CB 1.488 70.283 68.868 -0.122 0.000 1.235 232 T HN 0.458 nan 8.240 nan 0.000 0.491 233 L N 3.789 125.196 121.223 0.306 0.000 2.262 233 L HA 0.550 4.891 4.340 0.001 0.000 0.288 233 L C -0.277 176.721 176.870 0.212 0.000 1.035 233 L CA -0.995 54.029 54.840 0.307 0.000 0.820 233 L CB 1.592 43.845 42.059 0.324 0.000 1.204 233 L HN 0.407 nan 8.230 nan 0.000 0.424 234 V N 3.600 123.640 119.914 0.209 0.000 2.432 234 V HA 0.132 4.253 4.120 0.001 0.000 0.271 234 V C 0.514 176.699 176.094 0.152 0.000 1.046 234 V CA -0.786 61.617 62.300 0.170 0.000 0.945 234 V CB 0.736 32.678 31.823 0.197 0.000 0.992 234 V HN 0.696 nan 8.190 nan 0.000 0.471 235 E N 5.984 126.255 120.200 0.118 0.000 2.408 235 E HA 0.178 4.528 4.350 0.001 0.000 0.259 235 E C -2.476 174.168 176.600 0.073 0.000 1.110 235 E CA -1.761 54.695 56.400 0.094 0.000 0.929 235 E CB -0.018 29.728 29.700 0.077 0.000 0.971 235 E HN 0.430 nan 8.360 nan 0.000 0.438 236 P HA -0.039 nan 4.420 nan 0.000 0.263 236 P C 0.606 177.914 177.300 0.015 0.000 1.195 236 P CA 1.199 64.318 63.100 0.033 0.000 0.762 236 P CB 0.394 32.111 31.700 0.028 0.000 0.799 237 G N 2.046 110.840 108.800 -0.009 0.000 2.234 237 G HA2 -0.215 3.745 3.960 0.001 0.000 0.235 237 G HA3 -0.215 3.745 3.960 0.001 0.000 0.235 237 G C 0.289 175.177 174.900 -0.021 0.000 0.997 237 G CA 0.024 45.112 45.100 -0.021 0.000 0.623 237 G HN 0.590 nan 8.290 nan 0.000 0.514 238 D N 0.793 121.193 120.400 -0.001 0.000 2.354 238 D HA 0.588 5.229 4.640 0.001 0.000 0.247 238 D C 0.401 176.696 176.300 -0.009 0.000 1.138 238 D CA -0.033 53.974 54.000 0.012 0.000 0.958 238 D CB 0.967 41.793 40.800 0.043 0.000 1.144 238 D HN 0.527 nan 8.370 nan 0.000 0.458 239 K N 1.601 122.005 120.400 0.008 0.000 2.318 239 K HA 0.566 4.886 4.320 0.001 0.000 0.249 239 K C -1.296 175.335 176.600 0.051 0.000 0.942 239 K CA -0.839 55.453 56.287 0.009 0.000 0.808 239 K CB 1.400 33.902 32.500 0.004 0.000 1.189 239 K HN 0.468 nan 8.250 nan 0.000 0.428 240 I N 3.250 123.877 120.570 0.095 0.000 2.406 240 I HA 0.346 4.517 4.170 0.001 0.000 0.290 240 I C -1.118 175.032 176.117 0.055 0.000 0.999 240 I CA -0.316 61.001 61.300 0.030 0.000 1.124 240 I CB 1.926 39.940 38.000 0.023 0.000 1.289 240 I HN 0.948 nan 8.210 nan 0.000 0.441 241 T N 3.553 118.058 114.554 -0.081 0.000 2.863 241 T HA 0.588 4.939 4.350 0.001 0.000 0.285 241 T C -0.887 173.674 174.700 -0.231 0.000 1.009 241 T CA -0.480 61.628 62.100 0.013 0.000 0.989 241 T CB 1.183 70.120 68.868 0.115 0.000 1.004 241 T HN 0.287 nan 8.240 nan 0.000 0.455 242 F N 1.209 121.176 119.950 0.028 0.000 2.458 242 F HA 0.633 5.161 4.527 0.001 0.000 0.336 242 F C 0.557 176.378 175.800 0.036 0.000 1.114 242 F CA -0.743 57.226 58.000 -0.052 0.000 0.987 242 F CB 2.023 40.959 39.000 -0.107 0.000 1.130 242 F HN 0.722 nan 8.300 nan 0.000 0.458 243 E N 2.141 122.483 120.200 0.237 0.000 2.293 243 E HA 0.844 5.195 4.350 0.001 0.000 0.270 243 E C -1.743 174.915 176.600 0.096 0.000 0.879 243 E CA -0.916 55.610 56.400 0.209 0.000 0.756 243 E CB 2.254 32.144 29.700 0.317 0.000 1.208 243 E HN 0.768 nan 8.360 nan 0.000 0.428 244 A N 1.527 124.317 122.820 -0.051 0.000 2.594 244 A HA 0.411 4.732 4.320 0.001 0.000 0.296 244 A C -0.339 177.118 177.584 -0.211 0.000 1.056 244 A CA -0.274 51.623 52.037 -0.233 0.000 0.693 244 A CB 1.408 20.322 19.000 -0.144 0.000 1.278 244 A HN 0.592 nan 8.150 nan 0.000 0.408 245 T N -1.534 112.756 114.554 -0.440 0.000 3.200 245 T HA 0.599 4.949 4.350 0.001 0.000 0.284 245 T C 0.668 174.974 174.700 -0.655 0.000 1.009 245 T CA 0.614 62.572 62.100 -0.236 0.000 0.907 245 T CB -0.079 68.651 68.868 -0.230 0.000 1.120 245 T HN 2.508 nan 8.240 nan 0.000 0.534 246 G N 0.897 109.161 108.800 -0.892 0.000 2.352 246 G HA2 0.343 4.303 3.960 0.001 0.000 0.302 246 G HA3 0.343 4.303 3.960 0.001 0.000 0.302 246 G C -0.488 173.792 174.900 -1.033 0.000 1.370 246 G CA -0.250 44.031 45.100 -1.365 0.000 0.918 246 G HN 0.121 nan 8.290 nan 0.000 0.610 247 N N -2.720 114.994 118.700 -1.645 0.000 2.900 247 N HA -0.199 4.541 4.740 0.001 0.000 0.240 247 N C 0.209 175.425 175.510 -0.489 0.000 0.953 247 N CA 1.429 53.886 53.050 -0.989 0.000 0.950 247 N CB -0.878 37.233 38.487 -0.627 0.000 1.102 247 N HN 1.146 nan 8.380 nan 0.000 0.593 248 L N 0.926 121.912 121.223 -0.396 0.000 2.265 248 L HA 0.538 4.879 4.340 0.001 0.000 0.288 248 L C -0.129 176.607 176.870 -0.224 0.000 1.058 248 L CA -0.935 53.745 54.840 -0.267 0.000 0.809 248 L CB 1.237 43.154 42.059 -0.236 0.000 1.179 248 L HN 0.034 nan 8.230 nan 0.000 0.429 249 V N 6.965 126.759 119.914 -0.200 0.000 2.368 249 V HA 0.448 4.569 4.120 0.001 0.000 0.266 249 V C -0.317 175.717 176.094 -0.099 0.000 1.045 249 V CA -0.352 61.861 62.300 -0.146 0.000 0.899 249 V CB 1.382 33.102 31.823 -0.172 0.000 1.006 249 V HN 0.625 nan 8.190 nan 0.000 0.470 250 V N 9.306 129.103 119.914 -0.195 0.000 2.607 250 V HA 0.461 4.582 4.120 0.001 0.000 0.289 250 V C -1.931 174.102 176.094 -0.102 0.000 1.053 250 V CA -1.795 60.312 62.300 -0.322 0.000 0.996 250 V CB 1.925 33.342 31.823 -0.676 0.000 0.995 250 V HN 0.923 nan 8.190 nan 0.000 0.476 251 P HA 0.201 nan 4.420 nan 0.000 0.268 251 P C -0.052 177.310 177.300 0.104 0.000 1.205 251 P CA 0.121 63.249 63.100 0.047 0.000 0.771 251 P CB 0.701 32.423 31.700 0.037 0.000 0.858 252 R N 2.060 122.559 120.500 -0.002 0.000 2.144 252 R HA 0.155 4.496 4.340 0.001 0.000 0.195 252 R C -0.124 175.880 176.300 -0.493 0.000 1.077 252 R CA 0.383 56.406 56.100 -0.129 0.000 1.120 252 R CB 0.229 30.499 30.300 -0.050 0.000 1.060 252 R HN 0.387 nan 8.270 nan 0.000 0.520 253 Y N 0.030 120.151 120.300 -0.299 0.000 2.409 253 Y HA 0.642 5.192 4.550 0.001 0.000 0.339 253 Y C 0.149 175.560 175.900 -0.815 0.000 1.033 253 Y CA -0.658 57.093 58.100 -0.581 0.000 1.094 253 Y CB 2.127 40.283 38.460 -0.507 0.000 1.210 253 Y HN 0.192 nan 8.280 nan 0.000 0.456 254 A N 1.896 124.071 122.820 -1.075 0.000 2.470 254 A HA 0.912 5.233 4.320 0.001 0.000 0.271 254 A C -1.998 174.791 177.584 -1.324 0.000 1.269 254 A CA -0.695 50.728 52.037 -1.023 0.000 0.828 254 A CB 0.996 19.511 19.000 -0.808 0.000 1.374 254 A HN 0.542 nan 8.150 nan 0.000 0.454 255 F N -0.279 119.557 119.950 -0.190 0.000 2.579 255 F HA 0.599 5.127 4.527 0.001 0.000 0.325 255 F C 0.543 176.328 175.800 -0.024 0.000 1.162 255 F CA -0.471 57.408 58.000 -0.203 0.000 0.946 255 F CB 1.818 40.582 39.000 -0.393 0.000 1.211 255 F HN 0.665 nan 8.300 nan 0.000 0.447 256 A N 6.456 129.389 122.820 0.189 0.000 2.409 256 A HA 0.826 5.147 4.320 0.001 0.000 0.267 256 A C -0.192 177.415 177.584 0.038 0.000 1.127 256 A CA -0.188 51.922 52.037 0.122 0.000 0.795 256 A CB 0.158 19.178 19.000 0.033 0.000 1.061 256 A HN 0.861 nan 8.150 nan 0.000 0.502 257 M N 0.753 120.416 119.600 0.104 0.000 2.644 257 M HA 0.645 5.125 4.480 0.001 0.000 0.273 257 M C -1.130 175.238 176.300 0.113 0.000 1.253 257 M CA -0.562 54.824 55.300 0.144 0.000 0.852 257 M CB 1.924 34.699 32.600 0.291 0.000 1.708 257 M HN 0.473 nan 8.290 nan 0.000 0.471 258 E N 1.408 121.657 120.200 0.082 0.000 2.207 258 E HA 0.477 4.828 4.350 0.001 0.000 0.250 258 E C -1.188 175.419 176.600 0.012 0.000 0.890 258 E CA -0.551 55.875 56.400 0.043 0.000 0.749 258 E CB 1.478 31.190 29.700 0.020 0.000 1.193 258 E HN 0.546 nan 8.360 nan 0.000 0.423 259 R N 1.739 122.257 120.500 0.031 0.000 2.784 259 R HA 0.111 4.452 4.340 0.001 0.000 0.266 259 R C 1.036 177.324 176.300 -0.019 0.000 1.044 259 R CA 0.193 56.296 56.100 0.004 0.000 1.151 259 R CB 0.332 30.656 30.300 0.040 0.000 1.037 259 R HN 0.484 nan 8.270 nan 0.000 0.478 260 N N -0.420 118.256 118.700 -0.040 0.000 2.433 260 N HA 0.300 5.041 4.740 0.001 0.000 0.213 260 N C -0.407 175.096 175.510 -0.012 0.000 1.032 260 N CA 1.101 54.128 53.050 -0.039 0.000 1.047 260 N CB 0.465 38.912 38.487 -0.067 0.000 1.293 260 N HN 0.566 nan 8.380 nan 0.000 0.524 261 A N -1.178 121.638 122.820 -0.007 0.000 2.645 261 A HA 0.443 4.763 4.320 0.001 0.000 0.291 261 A C -0.876 176.711 177.584 0.005 0.000 1.030 261 A CA -0.043 51.997 52.037 0.004 0.000 0.566 261 A CB -0.503 18.497 19.000 0.001 0.000 1.527 261 A HN 0.221 nan 8.150 nan 0.000 0.684 262 G N 0.570 109.374 108.800 0.006 0.000 2.508 262 G HA2 0.513 4.473 3.960 0.001 0.000 0.301 262 G HA3 0.513 4.473 3.960 0.001 0.000 0.301 262 G C 0.082 174.985 174.900 0.005 0.000 0.965 262 G CA 1.035 46.138 45.100 0.006 0.000 1.339 262 G HN 1.019 nan 8.290 nan 0.000 0.455 263 S N 0.969 116.679 115.700 0.016 0.000 2.721 263 S HA 0.954 5.425 4.470 0.001 0.000 0.296 263 S C 0.543 175.158 174.600 0.026 0.000 1.093 263 S CA 0.098 58.316 58.200 0.030 0.000 0.959 263 S CB 1.567 64.814 63.200 0.077 0.000 1.301 263 S HN 1.023 nan 8.310 nan 0.000 0.550 264 G N -0.210 108.619 108.800 0.049 0.000 2.749 264 G HA2 0.632 4.592 3.960 0.001 0.000 0.300 264 G HA3 0.632 4.592 3.960 0.001 0.000 0.300 264 G C -2.088 172.843 174.900 0.051 0.000 1.352 264 G CA -0.605 44.508 45.100 0.022 0.000 0.789 264 G HN 0.582 nan 8.290 nan 0.000 0.509 265 I N 0.871 121.438 120.570 -0.004 0.000 2.406 265 I HA 0.455 4.625 4.170 0.001 0.000 0.290 265 I C 0.021 176.124 176.117 -0.023 0.000 0.999 265 I CA -0.714 60.571 61.300 -0.024 0.000 1.124 265 I CB 1.917 39.859 38.000 -0.096 0.000 1.289 265 I HN 0.590 nan 8.210 nan 0.000 0.441 266 I N 5.963 126.540 120.570 0.013 0.000 2.412 266 I HA 0.697 4.867 4.170 0.001 0.000 0.296 266 I C -0.639 175.447 176.117 -0.052 0.000 0.987 266 I CA -0.829 60.456 61.300 -0.025 0.000 1.180 266 I CB 1.631 39.619 38.000 -0.021 0.000 1.340 266 I HN 0.533 nan 8.210 nan 0.000 0.455 267 I N 4.281 124.811 120.570 -0.066 0.000 2.321 267 I HA 0.790 4.960 4.170 0.001 0.000 0.291 267 I C -0.232 175.852 176.117 -0.055 0.000 0.998 267 I CA 0.229 61.486 61.300 -0.070 0.000 1.227 267 I CB 1.227 39.186 38.000 -0.068 0.000 1.368 267 I HN 0.717 nan 8.210 nan 0.000 0.466 268 S N 3.520 119.194 115.700 -0.044 0.000 2.578 268 S HA 0.429 4.900 4.470 0.001 0.000 0.272 268 S C -0.651 173.950 174.600 0.001 0.000 1.145 268 S CA -0.603 57.582 58.200 -0.026 0.000 0.835 268 S CB 1.476 64.657 63.200 -0.032 0.000 1.104 268 S HN 0.697 nan 8.310 nan 0.000 0.458 269 D N 1.509 121.913 120.400 0.006 0.000 2.398 269 D HA 0.180 4.820 4.640 0.001 0.000 0.210 269 D C 0.074 176.391 176.300 0.028 0.000 1.094 269 D CA 0.332 54.345 54.000 0.022 0.000 0.839 269 D CB 0.431 41.239 40.800 0.013 0.000 0.963 269 D HN 0.531 nan 8.370 nan 0.000 0.506 270 T N 4.019 118.587 114.554 0.023 0.000 2.908 270 T HA 0.102 4.452 4.350 0.001 0.000 0.301 270 T C -2.158 172.561 174.700 0.032 0.000 1.019 270 T CA -0.673 61.446 62.100 0.031 0.000 1.152 270 T CB 0.963 69.842 68.868 0.019 0.000 0.966 270 T HN 0.076 nan 8.240 nan 0.000 0.540 271 P HA 0.224 nan 4.420 nan 0.000 0.275 271 P C -0.249 177.036 177.300 -0.024 0.000 1.228 271 P CA -0.513 62.572 63.100 -0.025 0.000 0.786 271 P CB 0.729 32.436 31.700 0.011 0.000 0.927 272 V N 3.556 123.353 119.914 -0.195 0.000 2.546 272 V HA 0.308 4.428 4.120 0.001 0.000 0.284 272 V C -0.779 175.183 176.094 -0.220 0.000 1.050 272 V CA -0.009 62.192 62.300 -0.165 0.000 0.981 272 V CB 0.047 31.696 31.823 -0.290 0.000 0.990 272 V HN 0.564 nan 8.190 nan 0.000 0.474 273 H N 2.969 122.002 119.070 -0.061 0.000 2.821 273 H HA 0.441 4.997 4.556 0.001 0.000 0.373 273 H C -0.970 174.342 175.328 -0.027 0.000 1.165 273 H CA -0.535 55.488 56.048 -0.042 0.000 1.154 273 H CB 1.596 31.344 29.762 -0.022 0.000 1.765 273 H HN 0.784 nan 8.280 nan 0.000 0.549 274 D N 1.480 121.942 120.400 0.103 0.000 2.358 274 D HA 0.244 4.885 4.640 0.001 0.000 0.258 274 D C -1.008 175.344 176.300 0.088 0.000 1.223 274 D CA 0.422 54.462 54.000 0.067 0.000 0.886 274 D CB -0.050 40.776 40.800 0.043 0.000 1.120 274 D HN 0.521 nan 8.370 nan 0.000 0.482 275 c N 4.922 123.561 118.600 0.065 0.000 3.141 275 c HA 0.321 4.891 4.570 0.001 0.000 0.422 275 c C -1.768 172.352 174.090 0.049 0.000 0.998 275 c CA -0.978 55.384 56.329 0.056 0.000 1.084 275 c CB 0.548 43.105 42.510 0.078 0.000 1.513 275 c HN 0.661 nan 8.230 nan 0.000 0.616 276 N N 2.653 121.374 118.700 0.034 0.000 2.372 276 N HA 0.770 5.511 4.740 0.001 0.000 0.291 276 N C -0.777 174.749 175.510 0.026 0.000 1.024 276 N CA 0.258 53.328 53.050 0.033 0.000 0.873 276 N CB 2.245 40.747 38.487 0.024 0.000 1.206 276 N HN 0.904 nan 8.380 nan 0.000 0.486 277 T N -0.652 113.918 114.554 0.026 0.000 2.843 277 T HA 0.406 4.757 4.350 0.001 0.000 0.302 277 T C 0.637 175.338 174.700 0.001 0.000 1.232 277 T CA -0.317 61.789 62.100 0.011 0.000 1.009 277 T CB 0.901 69.772 68.868 0.007 0.000 1.254 277 T HN 0.544 nan 8.240 nan 0.000 0.504 278 T N -1.676 112.871 114.554 -0.011 0.000 3.003 278 T HA 0.311 4.661 4.350 0.001 0.000 0.261 278 T C 0.465 175.143 174.700 -0.037 0.000 1.003 278 T CA -0.197 61.891 62.100 -0.019 0.000 0.917 278 T CB -0.251 68.609 68.868 -0.014 0.000 1.084 278 T HN 0.553 nan 8.240 nan 0.000 0.522 279 c N 2.168 120.743 118.600 -0.043 0.000 2.516 279 c HA 0.768 5.339 4.570 0.001 0.000 0.338 279 c C -1.400 172.641 174.090 -0.082 0.000 1.132 279 c CA -0.420 55.873 56.329 -0.060 0.000 1.310 279 c CB 0.823 43.314 42.510 -0.031 0.000 1.898 279 c HN 0.592 nan 8.230 nan 0.000 0.452 280 Q N 3.095 122.806 119.800 -0.148 0.000 2.337 280 Q HA 0.776 5.117 4.340 0.001 0.000 0.266 280 Q C -0.134 175.741 176.000 -0.208 0.000 1.023 280 Q CA 0.082 55.769 55.803 -0.193 0.000 0.829 280 Q CB 1.956 30.484 28.738 -0.350 0.000 1.306 280 Q HN 0.925 nan 8.270 nan 0.000 0.449 281 T N 0.203 114.640 114.554 -0.195 0.000 2.916 281 T HA 0.611 4.962 4.350 0.001 0.000 0.292 281 T C -2.141 172.372 174.700 -0.311 0.000 1.064 281 T CA -2.138 59.797 62.100 -0.275 0.000 1.011 281 T CB 1.492 70.209 68.868 -0.251 0.000 1.152 281 T HN 0.413 nan 8.240 nan 0.000 0.510 282 P HA 0.087 nan 4.420 nan 0.000 0.225 282 P C 0.968 178.120 177.300 -0.246 0.000 1.148 282 P CA 0.831 63.735 63.100 -0.327 0.000 0.779 282 P CB 0.124 31.577 31.700 -0.412 0.000 0.780 283 K N -1.539 118.671 120.400 -0.316 0.000 2.284 283 K HA 0.305 4.625 4.320 0.001 0.000 0.198 283 K C 1.045 177.441 176.600 -0.340 0.000 1.048 283 K CA 0.650 56.739 56.287 -0.330 0.000 0.987 283 K CB 0.285 32.483 32.500 -0.504 0.000 0.800 283 K HN 0.156 nan 8.250 nan 0.000 0.486 284 G N -0.020 108.616 108.800 -0.273 0.000 2.321 284 G HA2 0.387 4.348 3.960 0.001 0.000 0.298 284 G HA3 0.387 4.348 3.960 0.001 0.000 0.298 284 G C -1.860 173.021 174.900 -0.032 0.000 1.385 284 G CA -0.524 44.541 45.100 -0.060 0.000 0.856 284 G HN 0.116 nan 8.290 nan 0.000 0.584 285 A N -0.549 122.297 122.820 0.043 0.000 2.302 285 A HA 0.816 5.137 4.320 0.001 0.000 0.285 285 A C -0.037 177.583 177.584 0.059 0.000 1.105 285 A CA -0.426 51.625 52.037 0.023 0.000 0.816 285 A CB 0.449 19.461 19.000 0.020 0.000 1.067 285 A HN 0.868 nan 8.150 nan 0.000 0.489 286 I N 2.146 122.736 120.570 0.033 0.000 2.382 286 I HA 0.176 4.347 4.170 0.001 0.000 0.285 286 I C -0.342 175.788 176.117 0.021 0.000 1.007 286 I CA -0.465 60.863 61.300 0.045 0.000 1.142 286 I CB 1.444 39.472 38.000 0.046 0.000 1.289 286 I HN 0.654 nan 8.210 nan 0.000 0.453 287 N N 4.888 123.600 118.700 0.020 0.000 2.589 287 N HA 0.320 5.060 4.740 0.001 0.000 0.232 287 N C -0.991 174.523 175.510 0.006 0.000 1.015 287 N CA 0.132 53.187 53.050 0.008 0.000 0.931 287 N CB 0.918 39.408 38.487 0.005 0.000 1.150 287 N HN 0.569 nan 8.380 nan 0.000 0.512 288 T N 0.846 115.401 114.554 0.001 0.000 2.923 288 T HA 0.265 4.616 4.350 0.001 0.000 0.311 288 T C 0.461 175.151 174.700 -0.016 0.000 1.183 288 T CA -0.527 61.571 62.100 -0.003 0.000 1.020 288 T CB 1.210 70.082 68.868 0.006 0.000 1.165 288 T HN 0.277 nan 8.240 nan 0.000 0.482 289 S N 2.626 118.313 115.700 -0.021 0.000 2.478 289 S HA 0.315 4.786 4.470 0.001 0.000 0.222 289 S C 0.798 175.365 174.600 -0.055 0.000 1.008 289 S CA -0.004 58.176 58.200 -0.033 0.000 0.928 289 S CB -0.396 62.788 63.200 -0.026 0.000 0.781 289 S HN 0.567 nan 8.310 nan 0.000 0.518 290 L N 2.395 123.588 121.223 -0.051 0.000 2.452 290 L HA 0.254 4.594 4.340 0.001 0.000 0.267 290 L C -1.209 175.562 176.870 -0.165 0.000 1.188 290 L CA -1.291 53.500 54.840 -0.082 0.000 0.821 290 L CB 0.125 42.168 42.059 -0.027 0.000 1.102 290 L HN 0.099 nan 8.230 nan 0.000 0.470 291 P HA 0.046 nan 4.420 nan 0.000 0.235 291 P C -0.392 176.449 177.300 -0.766 0.000 1.177 291 P CA 0.806 63.513 63.100 -0.655 0.000 0.785 291 P CB 0.328 31.399 31.700 -1.048 0.000 0.885 292 F N 0.364 120.316 119.950 0.004 0.000 2.576 292 F HA 0.545 5.073 4.527 0.001 0.000 0.313 292 F C 0.124 175.932 175.800 0.012 0.000 1.078 292 F CA -1.011 56.988 58.000 -0.001 0.000 0.921 292 F CB 1.585 40.570 39.000 -0.026 0.000 1.232 292 F HN -0.266 nan 8.300 nan 0.000 0.459 293 Q N 0.208 120.143 119.800 0.226 0.000 2.416 293 Q HA 0.488 4.829 4.340 0.001 0.000 0.281 293 Q C -1.047 175.039 176.000 0.144 0.000 1.067 293 Q CA -0.909 54.997 55.803 0.172 0.000 0.809 293 Q CB 1.842 30.684 28.738 0.174 0.000 1.418 293 Q HN 0.476 nan 8.270 nan 0.000 0.411 294 N N 1.430 120.208 118.700 0.130 0.000 2.338 294 N HA 0.209 4.950 4.740 0.001 0.000 0.251 294 N C -0.302 175.399 175.510 0.318 0.000 1.199 294 N CA -0.191 52.932 53.050 0.123 0.000 0.879 294 N CB 0.026 38.502 38.487 -0.018 0.000 1.159 294 N HN 0.749 nan 8.380 nan 0.000 0.514 295 I N -0.577 120.186 120.570 0.321 0.000 2.277 295 I HA -0.007 4.164 4.170 0.001 0.000 0.243 295 I C 0.361 176.606 176.117 0.213 0.000 1.094 295 I CA 0.968 62.414 61.300 0.243 0.000 1.393 295 I CB -0.044 38.073 38.000 0.194 0.000 1.078 295 I HN 0.303 nan 8.210 nan 0.000 0.417 296 H N -0.491 118.579 119.070 0.000 0.000 3.140 296 H HA 0.138 4.694 4.556 0.001 0.000 0.336 296 H C -2.270 172.632 175.328 -0.711 0.000 1.142 296 H CA -0.980 54.874 56.048 -0.323 0.000 1.308 296 H CB 2.419 32.058 29.762 -0.204 0.000 1.970 296 H HN -0.239 nan 8.280 nan 0.000 0.521 297 P HA 0.014 nan 4.420 nan 0.000 0.225 297 P C 0.761 177.933 177.300 -0.212 0.000 1.156 297 P CA 0.675 63.243 63.100 -0.886 0.000 0.787 297 P CB 0.775 32.042 31.700 -0.722 0.000 0.802 298 I N -0.987 119.631 120.570 0.079 0.000 2.337 298 I HA 0.469 4.640 4.170 0.001 0.000 0.285 298 I C -0.536 175.549 176.117 -0.053 0.000 1.041 298 I CA -0.705 60.613 61.300 0.030 0.000 1.199 298 I CB 1.273 39.290 38.000 0.029 0.000 1.370 298 I HN -0.243 nan 8.210 nan 0.000 0.470 299 T N 3.932 118.445 114.554 -0.068 0.000 2.940 299 T HA 0.750 5.101 4.350 0.001 0.000 0.288 299 T C -0.361 174.268 174.700 -0.119 0.000 1.045 299 T CA -0.843 61.195 62.100 -0.103 0.000 1.018 299 T CB 2.294 71.130 68.868 -0.053 0.000 1.151 299 T HN 0.520 nan 8.240 nan 0.000 0.529 300 I N 0.801 121.271 120.570 -0.167 0.000 2.533 300 I HA 0.658 4.829 4.170 0.001 0.000 0.290 300 I C 0.718 176.740 176.117 -0.158 0.000 1.056 300 I CA -0.422 60.772 61.300 -0.176 0.000 1.057 300 I CB 1.566 39.394 38.000 -0.287 0.000 1.240 300 I HN 1.260 nan 8.210 nan 0.000 0.423 301 G N 5.142 113.881 108.800 -0.102 0.000 2.295 301 G HA2 -0.101 3.860 3.960 0.001 0.000 0.195 301 G HA3 -0.101 3.860 3.960 0.001 0.000 0.195 301 G C -1.095 173.777 174.900 -0.046 0.000 1.269 301 G CA -0.790 44.265 45.100 -0.076 0.000 1.170 301 G HN 0.566 nan 8.290 nan 0.000 0.511 302 K N 0.276 120.653 120.400 -0.037 0.000 2.419 302 K HA 0.601 4.922 4.320 0.001 0.000 0.244 302 K C -0.581 176.006 176.600 -0.023 0.000 1.045 302 K CA -0.431 55.841 56.287 -0.025 0.000 1.004 302 K CB 0.140 32.627 32.500 -0.022 0.000 1.376 302 K HN 0.646 nan 8.250 nan 0.000 0.460 303 c N 3.411 122.002 118.600 -0.015 0.000 2.470 303 c HA 0.578 5.149 4.570 0.001 0.000 0.341 303 c C -2.076 172.016 174.090 0.003 0.000 1.190 303 c CA -1.603 54.724 56.329 -0.004 0.000 1.904 303 c CB 0.924 43.437 42.510 0.005 0.000 2.354 303 c HN 0.672 nan 8.230 nan 0.000 0.509 304 P HA 0.184 nan 4.420 nan 0.000 0.272 304 P C -0.775 176.576 177.300 0.085 0.000 1.223 304 P CA -0.217 62.888 63.100 0.009 0.000 0.784 304 P CB 0.375 32.087 31.700 0.020 0.000 0.923 305 K N 1.580 122.049 120.400 0.115 0.000 2.368 305 K HA 0.094 4.415 4.320 0.001 0.000 0.282 305 K C -0.269 176.492 176.600 0.269 0.000 1.035 305 K CA -0.190 56.224 56.287 0.212 0.000 0.973 305 K CB -0.383 32.282 32.500 0.275 0.000 0.957 305 K HN 0.460 nan 8.250 nan 0.000 0.474 306 Y N 3.470 123.835 120.300 0.109 0.000 2.465 306 Y HA 0.195 4.746 4.550 0.001 0.000 0.331 306 Y C 0.069 176.003 175.900 0.057 0.000 1.102 306 Y CA -0.318 57.830 58.100 0.080 0.000 1.358 306 Y CB 0.385 38.873 38.460 0.046 0.000 1.213 306 Y HN 0.301 nan 8.280 nan 0.000 0.525 307 V N 3.495 123.006 119.914 -0.673 0.000 3.126 307 V HA 0.570 4.690 4.120 0.001 0.000 0.314 307 V C 0.063 175.707 176.094 -0.749 0.000 1.138 307 V CA -1.187 60.752 62.300 -0.602 0.000 1.034 307 V CB 2.082 33.680 31.823 -0.375 0.000 1.075 307 V HN 0.628 nan 8.190 nan 0.000 0.442 308 K N 1.018 121.158 120.400 -0.434 0.000 2.393 308 K HA 0.291 4.612 4.320 0.001 0.000 0.193 308 K C 0.883 177.370 176.600 -0.188 0.000 1.026 308 K CA 0.700 56.816 56.287 -0.285 0.000 1.064 308 K CB -0.273 32.127 32.500 -0.166 0.000 0.833 308 K HN 1.000 nan 8.250 nan 0.000 0.521 309 S N -0.978 114.605 115.700 -0.195 0.000 2.600 309 S HA 0.051 4.521 4.470 0.001 0.000 0.265 309 S C 1.069 175.616 174.600 -0.088 0.000 1.325 309 S CA -0.033 58.088 58.200 -0.131 0.000 1.002 309 S CB 1.261 64.374 63.200 -0.146 0.000 0.921 309 S HN 0.358 nan 8.310 nan 0.000 0.554 310 T N -3.004 111.515 114.554 -0.058 0.000 2.990 310 T HA 0.245 4.596 4.350 0.001 0.000 0.249 310 T C 0.164 174.852 174.700 -0.019 0.000 1.039 310 T CA -0.117 61.965 62.100 -0.030 0.000 1.036 310 T CB -0.413 68.443 68.868 -0.020 0.000 0.994 310 T HN 0.863 nan 8.240 nan 0.000 0.489 311 K N 0.591 120.976 120.400 -0.026 0.000 2.523 311 K HA 0.618 4.939 4.320 0.001 0.000 0.257 311 K C -1.791 174.796 176.600 -0.021 0.000 0.932 311 K CA -1.067 55.212 56.287 -0.013 0.000 0.812 311 K CB 1.731 34.226 32.500 -0.009 0.000 1.326 311 K HN 0.083 nan 8.250 nan 0.000 0.433 312 L N 2.923 124.146 121.223 -0.000 0.000 2.502 312 L HA 0.393 4.734 4.340 0.001 0.000 0.249 312 L C -0.586 176.301 176.870 0.028 0.000 1.446 312 L CA -0.543 54.299 54.840 0.004 0.000 0.887 312 L CB 1.241 43.306 42.059 0.011 0.000 1.126 312 L HN 0.631 nan 8.230 nan 0.000 0.509 313 R N 1.890 122.400 120.500 0.017 0.000 2.202 313 R HA 0.437 4.778 4.340 0.001 0.000 0.334 313 R C -0.771 175.544 176.300 0.024 0.000 1.036 313 R CA -0.372 55.742 56.100 0.023 0.000 0.878 313 R CB 0.826 31.135 30.300 0.015 0.000 1.067 313 R HN 0.383 nan 8.270 nan 0.000 0.457 314 L N 4.126 125.369 121.223 0.034 0.000 2.276 314 L HA 0.383 4.723 4.340 0.001 0.000 0.286 314 L C -0.019 176.871 176.870 0.033 0.000 1.061 314 L CA -0.421 54.439 54.840 0.033 0.000 0.807 314 L CB 1.384 43.466 42.059 0.039 0.000 1.177 314 L HN 0.819 nan 8.230 nan 0.000 0.429 315 A N 2.835 125.672 122.820 0.028 0.000 2.450 315 A HA 0.385 4.706 4.320 0.001 0.000 0.255 315 A C 0.928 178.536 177.584 0.040 0.000 1.096 315 A CA 0.177 52.235 52.037 0.034 0.000 0.778 315 A CB 0.388 19.402 19.000 0.024 0.000 1.031 315 A HN 0.880 nan 8.150 nan 0.000 0.494 316 T N 0.528 115.119 114.554 0.061 0.000 3.019 316 T HA 0.360 4.710 4.350 0.001 0.000 0.247 316 T C 1.133 175.874 174.700 0.067 0.000 0.992 316 T CA 0.614 62.746 62.100 0.053 0.000 1.036 316 T CB -0.447 68.450 68.868 0.048 0.000 1.063 316 T HN 0.945 nan 8.240 nan 0.000 0.476 317 G N 2.100 110.981 108.800 0.136 0.000 2.510 317 G HA2 0.644 4.604 3.960 0.001 0.000 0.280 317 G HA3 0.644 4.604 3.960 0.001 0.000 0.280 317 G C -0.231 174.732 174.900 0.107 0.000 1.386 317 G CA -0.890 44.323 45.100 0.189 0.000 1.047 317 G HN 0.679 nan 8.290 nan 0.000 0.527 318 L N -2.561 118.728 121.223 0.111 0.000 2.335 318 L HA 0.703 5.044 4.340 0.001 0.000 0.268 318 L C 0.760 177.643 176.870 0.020 0.000 1.016 318 L CA -1.316 53.543 54.840 0.032 0.000 0.805 318 L CB 0.972 43.024 42.059 -0.011 0.000 1.311 318 L HN 0.427 nan 8.230 nan 0.000 0.456 319 R N 1.290 121.773 120.500 -0.028 0.000 2.537 319 R HA -0.031 4.309 4.340 0.001 0.000 0.281 319 R C -0.544 175.767 176.300 0.019 0.000 0.988 319 R CA 0.066 56.157 56.100 -0.016 0.000 1.077 319 R CB 0.137 30.413 30.300 -0.040 0.000 0.932 319 R HN 0.741 nan 8.270 nan 0.000 0.409 320 N N 3.603 122.316 118.700 0.022 0.000 2.439 320 N HA 0.155 4.895 4.740 0.001 0.000 0.249 320 N C -1.581 173.949 175.510 0.033 0.000 1.003 320 N CA -0.423 52.641 53.050 0.024 0.000 0.942 320 N CB 1.379 39.858 38.487 -0.013 0.000 1.115 320 N HN 0.284 nan 8.380 nan 0.000 0.505 321 V N 5.299 125.256 119.914 0.072 0.000 2.276 321 V HA 0.389 4.510 4.120 0.001 0.000 0.268 321 V C -1.685 174.418 176.094 0.015 0.000 1.032 321 V CA -1.172 61.166 62.300 0.063 0.000 0.810 321 V CB 0.217 32.119 31.823 0.132 0.000 1.060 321 V HN 0.626 nan 8.190 nan 0.000 0.446 322 P HA 0.000 nan 4.420 nan 0.000 0.216 322 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 322 P CB 0.000 31.678 31.700 -0.036 0.000 0.726