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 2xh2_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGANT GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK IKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD ALTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKLLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 V N 3.339 123.290 119.914 0.062 0.000 2.446 2 V HA 0.275 4.394 4.120 -0.001 0.000 0.276 2 V C 1.572 177.722 176.094 0.093 0.000 1.030 2 V CA 1.109 63.479 62.300 0.117 0.000 1.033 2 V CB 0.740 32.703 31.823 0.234 0.000 0.993 2 V HN 1.312 nan 8.190 nan 0.000 0.477 3 S N 3.424 119.174 115.700 0.083 0.000 2.483 3 S HA 0.214 4.683 4.470 -0.001 0.000 0.221 3 S C 0.525 175.164 174.600 0.065 0.000 1.030 3 S CA -0.046 58.190 58.200 0.061 0.000 0.925 3 S CB 0.337 63.563 63.200 0.043 0.000 0.795 3 S HN 0.658 nan 8.310 nan 0.000 0.511 4 K N 0.384 120.829 120.400 0.076 0.000 2.557 4 K HA 0.563 4.883 4.320 -0.001 0.000 0.261 4 K C -2.282 174.362 176.600 0.073 0.000 0.932 4 K CA -0.563 55.766 56.287 0.071 0.000 0.829 4 K CB 2.467 34.995 32.500 0.046 0.000 1.358 4 K HN 0.060 nan 8.250 nan 0.000 0.430 5 V N 4.087 124.043 119.914 0.071 0.000 2.531 5 V HA 0.488 4.607 4.120 -0.001 0.000 0.301 5 V C -1.387 174.775 176.094 0.113 0.000 1.034 5 V CA -0.794 61.522 62.300 0.027 0.000 0.865 5 V CB 1.406 33.179 31.823 -0.083 0.000 0.995 5 V HN 0.754 nan 8.190 nan 0.000 0.424 6 Y N 3.363 123.637 120.300 -0.043 0.000 2.524 6 Y HA 0.836 5.386 4.550 -0.001 0.000 0.347 6 Y C -0.376 175.502 175.900 -0.037 0.000 1.005 6 Y CA -0.584 57.499 58.100 -0.029 0.000 1.025 6 Y CB 2.094 40.543 38.460 -0.018 0.000 1.275 6 Y HN 0.805 nan 8.280 nan 0.000 0.460 7 A N 5.648 127.956 122.820 -0.854 0.000 2.454 7 A HA 0.961 5.280 4.320 -0.001 0.000 0.302 7 A C -1.393 175.692 177.584 -0.831 0.000 1.079 7 A CA -0.954 50.707 52.037 -0.626 0.000 0.731 7 A CB 1.794 20.593 19.000 -0.335 0.000 1.299 7 A HN 0.913 nan 8.150 nan 0.000 0.413 8 R N -0.129 120.117 120.500 -0.424 0.000 2.817 8 R HA 0.762 5.101 4.340 -0.001 0.000 0.268 8 R C -1.162 175.026 176.300 -0.187 0.000 1.027 8 R CA -0.617 55.330 56.100 -0.254 0.000 0.928 8 R CB 1.318 31.575 30.300 -0.071 0.000 1.228 8 R HN 0.440 nan 8.270 nan 0.000 0.469 9 S N 0.658 116.257 115.700 -0.168 0.000 2.513 9 S HA 0.462 4.932 4.470 -0.001 0.000 0.276 9 S C 0.191 174.661 174.600 -0.216 0.000 1.254 9 S CA -0.573 57.472 58.200 -0.258 0.000 1.053 9 S CB 1.201 64.189 63.200 -0.353 0.000 0.958 9 S HN 0.497 nan 8.310 nan 0.000 0.491 10 V N 1.099 120.854 119.914 -0.264 0.000 3.119 10 V HA 0.709 4.829 4.120 -0.001 0.000 0.311 10 V C -1.744 174.146 176.094 -0.340 0.000 1.259 10 V CA -1.145 61.062 62.300 -0.156 0.000 1.067 10 V CB 0.803 32.614 31.823 -0.019 0.000 1.123 10 V HN 0.721 nan 8.190 nan 0.000 0.463 11 Y N 1.065 121.333 120.300 -0.054 0.000 2.377 11 Y HA 0.608 5.157 4.550 -0.001 0.000 0.339 11 Y C 0.261 176.134 175.900 -0.045 0.000 1.011 11 Y CA -0.451 57.615 58.100 -0.057 0.000 1.093 11 Y CB 1.359 39.812 38.460 -0.012 0.000 1.201 11 Y HN 0.967 nan 8.280 nan 0.000 0.455 12 D N -0.577 119.858 120.400 0.059 0.000 2.433 12 D HA 0.038 4.678 4.640 -0.001 0.000 0.255 12 D C 1.072 177.411 176.300 0.065 0.000 1.226 12 D CA -0.235 53.785 54.000 0.034 0.000 1.015 12 D CB 0.615 41.405 40.800 -0.017 0.000 1.091 12 D HN 0.438 nan 8.370 nan 0.000 0.527 13 S N -0.961 114.760 115.700 0.034 0.000 2.474 13 S HA -0.098 4.371 4.470 -0.001 0.000 0.235 13 S C 1.488 176.106 174.600 0.030 0.000 0.997 13 S CA 0.293 58.512 58.200 0.032 0.000 0.949 13 S CB -0.363 62.847 63.200 0.017 0.000 0.766 13 S HN 0.496 nan 8.310 nan 0.000 0.517 14 R N 0.618 121.135 120.500 0.030 0.000 2.317 14 R HA 0.276 4.616 4.340 -0.001 0.000 0.208 14 R C 1.311 177.651 176.300 0.066 0.000 0.914 14 R CA 0.398 56.518 56.100 0.032 0.000 1.060 14 R CB -0.065 30.244 30.300 0.015 0.000 1.015 14 R HN 0.560 nan 8.270 nan 0.000 0.498 15 G N 1.407 110.271 108.800 0.107 0.000 2.137 15 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.237 15 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.237 15 G C -0.549 174.523 174.900 0.287 0.000 1.002 15 G CA -0.306 44.905 45.100 0.187 0.000 0.702 15 G HN 0.251 nan 8.290 nan 0.000 0.515 16 N N 0.736 119.531 118.700 0.159 0.000 2.417 16 N HA 0.544 5.284 4.740 -0.001 0.000 0.300 16 N C -2.753 172.634 175.510 -0.204 0.000 1.102 16 N CA -1.523 51.539 53.050 0.022 0.000 0.886 16 N CB 1.864 40.339 38.487 -0.020 0.000 1.203 16 N HN -0.006 nan 8.380 nan 0.000 0.496 17 P HA 0.111 nan 4.420 nan 0.000 0.269 17 P C -0.162 176.858 177.300 -0.467 0.000 1.215 17 P CA 0.208 62.828 63.100 -0.799 0.000 0.780 17 P CB 0.684 31.659 31.700 -1.208 0.000 0.898 18 T N 0.573 114.880 114.554 -0.411 0.000 2.792 18 T HA 0.376 4.725 4.350 -0.001 0.000 0.303 18 T C -1.280 173.274 174.700 -0.243 0.000 1.310 18 T CA -0.594 61.346 62.100 -0.267 0.000 1.007 18 T CB 0.764 69.528 68.868 -0.172 0.000 1.335 18 T HN -0.039 nan 8.240 nan 0.000 0.504 19 V N 2.950 122.753 119.914 -0.186 0.000 2.498 19 V HA 0.482 4.601 4.120 -0.001 0.000 0.279 19 V C 0.281 176.295 176.094 -0.134 0.000 1.048 19 V CA -0.300 61.899 62.300 -0.168 0.000 0.967 19 V CB 1.100 32.836 31.823 -0.147 0.000 0.988 19 V HN 0.835 nan 8.190 nan 0.000 0.473 20 E N 4.224 124.346 120.200 -0.131 0.000 2.187 20 E HA 0.631 4.980 4.350 -0.001 0.000 0.268 20 E C -1.714 174.826 176.600 -0.101 0.000 0.896 20 E CA -0.532 55.814 56.400 -0.089 0.000 0.766 20 E CB 2.075 31.742 29.700 -0.056 0.000 1.142 20 E HN 0.449 nan 8.360 nan 0.000 0.408 21 V N 4.140 124.010 119.914 -0.073 0.000 2.555 21 V HA 0.344 4.463 4.120 -0.001 0.000 0.302 21 V C -0.635 175.457 176.094 -0.004 0.000 1.038 21 V CA -0.700 61.557 62.300 -0.071 0.000 0.887 21 V CB 1.810 33.575 31.823 -0.097 0.000 0.991 21 V HN 0.751 nan 8.190 nan 0.000 0.434 22 E N 3.915 124.141 120.200 0.043 0.000 2.176 22 E HA 0.555 4.904 4.350 -0.001 0.000 0.267 22 E C -1.537 175.107 176.600 0.073 0.000 0.893 22 E CA -0.801 55.647 56.400 0.079 0.000 0.761 22 E CB 2.364 32.132 29.700 0.113 0.000 1.133 22 E HN 0.324 nan 8.360 nan 0.000 0.409 23 L N 2.364 123.641 121.223 0.090 0.000 2.307 23 L HA 0.330 4.669 4.340 -0.001 0.000 0.284 23 L C -0.165 176.808 176.870 0.172 0.000 1.023 23 L CA -0.125 54.776 54.840 0.100 0.000 0.810 23 L CB 1.886 43.993 42.059 0.080 0.000 1.231 23 L HN 0.466 nan 8.230 nan 0.000 0.423 24 T N 2.051 116.679 114.554 0.123 0.000 2.795 24 T HA 0.694 5.044 4.350 -0.001 0.000 0.282 24 T C 0.183 174.973 174.700 0.150 0.000 0.980 24 T CA -0.532 61.633 62.100 0.109 0.000 1.012 24 T CB 1.186 70.078 68.868 0.040 0.000 0.936 24 T HN 0.762 nan 8.240 nan 0.000 0.457 25 T N -0.939 113.736 114.554 0.201 0.000 2.742 25 T HA 0.395 4.745 4.350 -0.001 0.000 0.282 25 T C 1.213 175.992 174.700 0.132 0.000 1.025 25 T CA -0.823 61.378 62.100 0.168 0.000 1.020 25 T CB 1.377 70.360 68.868 0.192 0.000 1.317 25 T HN 0.432 nan 8.240 nan 0.000 0.538 26 E N 0.477 120.735 120.200 0.097 0.000 2.333 26 E HA -0.130 4.220 4.350 -0.001 0.000 0.198 26 E C 1.031 177.686 176.600 0.092 0.000 1.007 26 E CA 0.964 57.406 56.400 0.070 0.000 0.845 26 E CB -0.224 29.503 29.700 0.044 0.000 0.766 26 E HN 0.529 nan 8.360 nan 0.000 0.507 27 K N 0.724 121.228 120.400 0.173 0.000 2.426 27 K HA 0.228 4.547 4.320 -0.001 0.000 0.193 27 K C 1.049 177.763 176.600 0.190 0.000 1.028 27 K CA 0.724 57.147 56.287 0.227 0.000 1.047 27 K CB 0.917 33.601 32.500 0.307 0.000 0.821 27 K HN 0.332 nan 8.250 nan 0.000 0.513 28 G N -0.028 108.816 108.800 0.074 0.000 2.280 28 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.277 28 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.277 28 G C -1.535 173.087 174.900 -0.463 0.000 1.288 28 G CA -0.695 44.263 45.100 -0.237 0.000 1.075 28 G HN -0.127 nan 8.290 nan 0.000 0.480 29 V N 0.719 120.235 119.914 -0.663 0.000 2.398 29 V HA 0.710 4.830 4.120 -0.001 0.000 0.286 29 V C -0.799 174.836 176.094 -0.766 0.000 1.026 29 V CA -0.379 61.632 62.300 -0.483 0.000 0.868 29 V CB 0.989 32.675 31.823 -0.227 0.000 0.982 29 V HN 0.570 nan 8.190 nan 0.000 0.443 30 F N 3.862 123.821 119.950 0.015 0.000 2.449 30 F HA 0.645 5.171 4.527 -0.001 0.000 0.342 30 F C 0.280 176.091 175.800 0.019 0.000 1.127 30 F CA -0.599 57.413 58.000 0.019 0.000 0.975 30 F CB 1.567 40.578 39.000 0.018 0.000 1.146 30 F HN 0.334 nan 8.300 nan 0.000 0.444 31 R N 1.986 122.574 120.500 0.147 0.000 2.445 31 R HA 0.719 5.058 4.340 -0.001 0.000 0.308 31 R C -0.964 175.391 176.300 0.092 0.000 0.961 31 R CA -0.414 55.739 56.100 0.088 0.000 0.862 31 R CB 1.542 31.873 30.300 0.052 0.000 1.144 31 R HN 0.779 nan 8.270 nan 0.000 0.447 32 S N 5.096 120.822 115.700 0.044 0.000 2.538 32 S HA 0.552 5.022 4.470 -0.001 0.000 0.288 32 S C -0.458 174.132 174.600 -0.017 0.000 1.108 32 S CA -0.861 57.347 58.200 0.014 0.000 0.971 32 S CB 1.212 64.386 63.200 -0.043 0.000 1.041 32 S HN 0.546 nan 8.310 nan 0.000 0.483 33 I N 2.789 123.353 120.570 -0.010 0.000 2.433 33 I HA 0.437 4.606 4.170 -0.001 0.000 0.292 33 I C -0.618 175.473 176.117 -0.043 0.000 1.001 33 I CA -1.290 59.994 61.300 -0.027 0.000 1.119 33 I CB 2.016 40.013 38.000 -0.005 0.000 1.289 33 I HN 0.395 nan 8.210 nan 0.000 0.438 34 V N 7.803 127.677 119.914 -0.067 0.000 2.498 34 V HA 0.275 4.395 4.120 -0.001 0.000 0.279 34 V C -1.815 174.244 176.094 -0.058 0.000 1.048 34 V CA -1.328 60.929 62.300 -0.073 0.000 0.967 34 V CB 1.005 32.774 31.823 -0.090 0.000 0.988 34 V HN 0.613 nan 8.190 nan 0.000 0.473 35 P HA 0.184 nan 4.420 nan 0.000 0.276 35 P C -0.219 177.052 177.300 -0.048 0.000 1.261 35 P CA -0.360 62.720 63.100 -0.033 0.000 0.800 35 P CB 0.632 32.327 31.700 -0.008 0.000 1.066 36 S N -0.663 115.007 115.700 -0.050 0.000 2.563 36 S HA 0.376 4.846 4.470 -0.001 0.000 0.284 36 S C 0.718 175.292 174.600 -0.042 0.000 1.331 36 S CA 0.412 58.580 58.200 -0.054 0.000 1.047 36 S CB -0.338 62.832 63.200 -0.050 0.000 0.859 36 S HN 0.741 nan 8.310 nan 0.000 0.514 37 G N 1.132 109.907 108.800 -0.041 0.000 3.340 37 G HA2 0.763 4.723 3.960 -0.001 0.000 0.176 37 G HA3 0.763 4.723 3.960 -0.001 0.000 0.176 37 G C -0.902 173.984 174.900 -0.023 0.000 1.103 37 G CA -0.423 44.659 45.100 -0.029 0.000 0.779 37 G HN 1.500 nan 8.290 nan 0.000 0.673 38 A N 0.059 122.867 122.820 -0.020 0.000 2.427 38 A HA 0.574 4.893 4.320 -0.001 0.000 0.298 38 A C 0.003 177.576 177.584 -0.018 0.000 1.036 38 A CA -0.297 51.732 52.037 -0.014 0.000 0.701 38 A CB 1.340 20.336 19.000 -0.007 0.000 1.250 38 A HN 0.733 nan 8.150 nan 0.000 0.412 39 N N 1.048 119.738 118.700 -0.017 0.000 2.236 39 N HA 0.045 4.785 4.740 -0.001 0.000 0.196 39 N C 0.045 175.547 175.510 -0.013 0.000 1.114 39 N CA 0.864 53.904 53.050 -0.017 0.000 0.859 39 N CB 0.536 39.012 38.487 -0.018 0.000 0.982 39 N HN 0.726 nan 8.380 nan 0.000 0.493 40 T N -3.811 110.736 114.554 -0.012 0.000 2.896 40 T HA 0.782 5.132 4.350 -0.001 0.000 0.297 40 T C -0.087 174.602 174.700 -0.019 0.000 1.108 40 T CA -0.241 61.850 62.100 -0.015 0.000 1.004 40 T CB 2.223 71.085 68.868 -0.011 0.000 1.159 40 T HN 0.378 nan 8.240 nan 0.000 0.499 41 G N -0.330 108.452 108.800 -0.031 0.000 2.333 41 G HA2 0.359 4.318 3.960 -0.001 0.000 0.330 41 G HA3 0.359 4.318 3.960 -0.001 0.000 0.330 41 G C 0.237 175.086 174.900 -0.084 0.000 1.465 41 G CA 0.049 45.123 45.100 -0.044 0.000 0.996 41 G HN 1.784 nan 8.290 nan 0.000 0.655 42 V N -2.675 117.142 119.914 -0.161 0.000 3.052 42 V HA 0.246 4.365 4.120 -0.001 0.000 0.254 42 V C 1.449 177.275 176.094 -0.446 0.000 1.100 42 V CA 2.035 64.137 62.300 -0.329 0.000 1.112 42 V CB -0.466 31.079 31.823 -0.462 0.000 0.738 42 V HN 0.782 nan 8.190 nan 0.000 0.469 43 H N 0.946 120.013 119.070 -0.006 0.000 3.067 43 H HA 0.330 4.885 4.556 -0.001 0.000 0.241 43 H C 0.951 176.272 175.328 -0.012 0.000 0.961 43 H CA 0.508 56.552 56.048 -0.007 0.000 1.123 43 H CB 0.534 30.293 29.762 -0.005 0.000 1.448 43 H HN 0.717 nan 8.280 nan 0.000 0.457 44 E N 1.850 122.109 120.200 0.098 0.000 2.342 44 E HA 0.511 4.861 4.350 -0.001 0.000 0.257 44 E C -0.226 176.385 176.600 0.019 0.000 1.150 44 E CA -0.724 55.707 56.400 0.051 0.000 0.926 44 E CB 1.513 31.236 29.700 0.037 0.000 1.074 44 E HN 0.074 nan 8.360 nan 0.000 0.449 45 A N 2.232 125.057 122.820 0.008 0.000 2.450 45 A HA 0.318 4.637 4.320 -0.001 0.000 0.255 45 A C -0.029 177.548 177.584 -0.011 0.000 1.096 45 A CA -0.483 51.551 52.037 -0.005 0.000 0.778 45 A CB -0.083 18.911 19.000 -0.010 0.000 1.031 45 A HN 0.538 nan 8.150 nan 0.000 0.494 46 L N 3.160 124.374 121.223 -0.014 0.000 2.264 46 L HA 0.299 4.638 4.340 -0.001 0.000 0.289 46 L C 0.853 177.709 176.870 -0.023 0.000 1.044 46 L CA -0.555 54.275 54.840 -0.018 0.000 0.807 46 L CB 0.991 43.040 42.059 -0.016 0.000 1.192 46 L HN 0.946 nan 8.230 nan 0.000 0.425 47 E N 3.936 124.119 120.200 -0.029 0.000 2.404 47 E HA 0.181 4.531 4.350 -0.001 0.000 0.261 47 E C -0.597 175.983 176.600 -0.034 0.000 1.074 47 E CA -0.507 55.870 56.400 -0.039 0.000 0.917 47 E CB 1.367 31.038 29.700 -0.049 0.000 0.965 47 E HN 0.546 nan 8.360 nan 0.000 0.433 48 M N 2.768 122.346 119.600 -0.036 0.000 2.157 48 M HA 0.287 4.766 4.480 -0.001 0.000 0.354 48 M C -0.926 175.346 176.300 -0.046 0.000 1.170 48 M CA -0.571 54.716 55.300 -0.021 0.000 1.060 48 M CB 0.872 33.474 32.600 0.003 0.000 1.615 48 M HN 0.466 nan 8.290 nan 0.000 0.460 49 R N 2.977 123.452 120.500 -0.041 0.000 2.711 49 R HA 0.289 4.629 4.340 -0.001 0.000 0.284 49 R C -0.178 176.068 176.300 -0.090 0.000 0.968 49 R CA -0.652 55.401 56.100 -0.079 0.000 0.924 49 R CB 1.341 31.606 30.300 -0.058 0.000 1.162 49 R HN 0.717 nan 8.270 nan 0.000 0.465 50 D N 0.643 120.925 120.400 -0.197 0.000 2.149 50 D HA -0.006 4.633 4.640 -0.001 0.000 0.201 50 D C 1.092 177.329 176.300 -0.105 0.000 0.972 50 D CA 1.562 55.341 54.000 -0.368 0.000 0.835 50 D CB 0.072 40.608 40.800 -0.440 0.000 0.966 50 D HN 0.910 nan 8.370 nan 0.000 0.476 51 G N 1.334 110.113 108.800 -0.036 0.000 2.168 51 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.257 51 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.257 51 G C -0.039 174.879 174.900 0.029 0.000 0.997 51 G CA 0.436 45.544 45.100 0.013 0.000 0.708 51 G HN 0.359 nan 8.290 nan 0.000 0.520 52 D N 0.313 120.730 120.400 0.029 0.000 2.374 52 D HA 0.325 4.965 4.640 -0.001 0.000 0.240 52 D C 1.646 177.972 176.300 0.043 0.000 1.229 52 D CA -0.535 53.489 54.000 0.041 0.000 0.895 52 D CB 0.455 41.281 40.800 0.044 0.000 1.046 52 D HN 0.082 nan 8.370 nan 0.000 0.498 53 K N 1.530 121.950 120.400 0.032 0.000 2.360 53 K HA -0.095 4.225 4.320 -0.001 0.000 0.201 53 K C 1.618 178.225 176.600 0.013 0.000 1.046 53 K CA 0.575 56.880 56.287 0.029 0.000 0.945 53 K CB -0.193 32.321 32.500 0.023 0.000 0.750 53 K HN 0.466 nan 8.250 nan 0.000 0.464 54 S N 0.165 115.863 115.700 -0.003 0.000 2.561 54 S HA 0.032 4.501 4.470 -0.001 0.000 0.225 54 S C 0.423 174.972 174.600 -0.085 0.000 0.977 54 S CA 0.114 58.293 58.200 -0.035 0.000 0.926 54 S CB 0.064 63.243 63.200 -0.035 0.000 0.769 54 S HN 0.085 nan 8.310 nan 0.000 0.533 55 K N 0.684 121.044 120.400 -0.068 0.000 2.541 55 K HA 0.219 4.539 4.320 -0.001 0.000 0.250 55 K C -0.929 175.705 176.600 0.057 0.000 0.950 55 K CA -0.728 55.439 56.287 -0.200 0.000 0.805 55 K CB 0.996 33.334 32.500 -0.270 0.000 1.166 55 K HN 0.219 nan 8.250 nan 0.000 0.430 56 W N 3.773 125.080 121.300 0.012 0.000 5.538 56 W HA -0.262 4.397 4.660 -0.001 0.000 0.377 56 W C -0.178 176.345 176.519 0.006 0.000 1.406 56 W CA 0.408 57.765 57.345 0.019 0.000 0.940 56 W CB -2.135 27.325 29.460 0.000 0.000 2.536 56 W HN 0.888 nan 8.180 nan 0.000 1.504 57 M N -0.180 119.509 119.600 0.148 0.000 2.173 57 M HA -0.222 4.258 4.480 -0.001 0.000 0.197 57 M C 1.281 177.640 176.300 0.099 0.000 0.296 57 M CA 2.220 57.578 55.300 0.096 0.000 0.385 57 M CB -1.650 30.998 32.600 0.080 0.000 1.141 57 M HN 0.590 nan 8.290 nan 0.000 0.938 58 G N -1.191 107.679 108.800 0.116 0.000 2.176 58 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.253 58 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.253 58 G C 0.587 175.526 174.900 0.065 0.000 0.979 58 G CA 0.444 45.593 45.100 0.081 0.000 0.641 58 G HN 0.551 nan 8.290 nan 0.000 0.530 59 K N 0.857 121.318 120.400 0.101 0.000 2.446 59 K HA 0.330 4.650 4.320 -0.001 0.000 0.203 59 K C 1.526 178.051 176.600 -0.125 0.000 1.027 59 K CA 0.171 56.458 56.287 -0.000 0.000 1.166 59 K CB 0.700 33.203 32.500 0.004 0.000 0.869 59 K HN 0.401 nan 8.250 nan 0.000 0.504 60 G N 0.892 109.661 108.800 -0.051 0.000 2.614 60 G HA2 0.130 4.089 3.960 -0.001 0.000 0.239 60 G HA3 0.130 4.089 3.960 -0.001 0.000 0.239 60 G C 0.660 175.351 174.900 -0.349 0.000 1.240 60 G CA -0.375 44.544 45.100 -0.302 0.000 0.842 60 G HN 0.111 nan 8.290 nan 0.000 0.584 61 V N 0.024 119.667 119.914 -0.452 0.000 3.006 61 V HA 0.304 4.424 4.120 -0.001 0.000 0.357 61 V C 1.677 177.641 176.094 -0.217 0.000 1.377 61 V CA -0.126 61.993 62.300 -0.300 0.000 1.198 61 V CB -0.499 31.146 31.823 -0.296 0.000 1.216 61 V HN 0.612 nan 8.190 nan 0.000 0.520 62 L N -0.467 120.641 121.223 -0.192 0.000 2.131 62 L HA -0.044 4.295 4.340 -0.001 0.000 0.210 62 L C 2.795 179.709 176.870 0.074 0.000 1.092 62 L CA 1.616 56.428 54.840 -0.047 0.000 0.759 62 L CB -0.761 41.329 42.059 0.052 0.000 0.903 62 L HN 0.438 nan 8.230 nan 0.000 0.435 63 H N -0.016 119.031 119.070 -0.038 0.000 2.326 63 H HA -0.025 4.530 4.556 -0.001 0.000 0.301 63 H C 2.333 177.630 175.328 -0.051 0.000 1.081 63 H CA 1.176 57.205 56.048 -0.032 0.000 1.334 63 H CB -0.512 29.236 29.762 -0.022 0.000 1.385 63 H HN 0.290 nan 8.280 nan 0.000 0.504 64 A N 0.693 123.544 122.820 0.052 0.000 1.883 64 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 64 A C 2.806 180.359 177.584 -0.053 0.000 1.186 64 A CA 1.860 53.885 52.037 -0.020 0.000 0.624 64 A CB -0.984 17.980 19.000 -0.060 0.000 0.822 64 A HN 0.231 nan 8.150 nan 0.000 0.444 65 V N 0.290 120.156 119.914 -0.079 0.000 2.332 65 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 65 V C 2.568 178.611 176.094 -0.085 0.000 1.055 65 V CA 2.468 64.698 62.300 -0.117 0.000 1.038 65 V CB -0.637 31.098 31.823 -0.146 0.000 0.651 65 V HN 0.688 nan 8.190 nan 0.000 0.450 66 K N -0.069 120.314 120.400 -0.028 0.000 2.097 66 K HA -0.201 4.119 4.320 -0.001 0.000 0.206 66 K C 2.044 178.635 176.600 -0.015 0.000 1.049 66 K CA 1.535 57.817 56.287 -0.009 0.000 0.933 66 K CB -0.168 32.346 32.500 0.023 0.000 0.717 66 K HN 0.429 nan 8.250 nan 0.000 0.442 67 N N 0.579 119.270 118.700 -0.015 0.000 2.149 67 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 67 N C 1.806 177.305 175.510 -0.018 0.000 1.019 67 N CA 1.196 54.237 53.050 -0.015 0.000 0.857 67 N CB -0.255 38.223 38.487 -0.015 0.000 0.997 67 N HN 0.021 nan 8.380 nan 0.000 0.426 68 V N 1.882 121.770 119.914 -0.044 0.000 2.270 68 V HA -0.172 3.948 4.120 -0.001 0.000 0.245 68 V C 1.954 178.028 176.094 -0.033 0.000 1.043 68 V CA 1.418 63.686 62.300 -0.054 0.000 1.014 68 V CB -0.469 31.289 31.823 -0.108 0.000 0.645 68 V HN 0.303 nan 8.190 nan 0.000 0.447 69 N N 0.273 118.946 118.700 -0.045 0.000 2.216 69 N HA -0.118 4.622 4.740 -0.001 0.000 0.183 69 N C 1.381 176.910 175.510 0.032 0.000 1.017 69 N CA 1.588 54.635 53.050 -0.006 0.000 0.861 69 N CB -0.200 38.276 38.487 -0.018 0.000 0.986 69 N HN 0.507 nan 8.380 nan 0.000 0.428 70 D N -0.934 119.479 120.400 0.022 0.000 2.388 70 D HA 0.101 4.741 4.640 -0.001 0.000 0.208 70 D C 1.778 178.100 176.300 0.036 0.000 1.035 70 D CA 0.228 54.246 54.000 0.031 0.000 0.875 70 D CB 0.584 41.396 40.800 0.019 0.000 0.984 70 D HN 0.015 nan 8.370 nan 0.000 0.508 71 V N 0.133 120.068 119.914 0.035 0.000 2.870 71 V HA 0.112 4.231 4.120 -0.001 0.000 0.232 71 V C 2.259 178.405 176.094 0.088 0.000 1.161 71 V CA 0.096 62.423 62.300 0.045 0.000 1.204 71 V CB -0.128 31.707 31.823 0.019 0.000 1.003 71 V HN -0.015 nan 8.190 nan 0.000 0.499 72 I N 1.231 121.854 120.570 0.088 0.000 2.142 72 I HA -0.190 3.979 4.170 -0.001 0.000 0.240 72 I C 2.753 178.997 176.117 0.211 0.000 1.078 72 I CA 1.707 63.107 61.300 0.166 0.000 1.343 72 I CB -0.578 37.483 38.000 0.103 0.000 1.046 72 I HN 0.309 nan 8.210 nan 0.000 0.405 73 A N 1.627 124.515 122.820 0.115 0.000 1.851 73 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 73 A C 0.199 177.877 177.584 0.157 0.000 1.195 73 A CA 1.992 54.096 52.037 0.110 0.000 0.622 73 A CB -2.140 16.901 19.000 0.069 0.000 0.831 73 A HN 0.289 nan 8.150 nan 0.000 0.444 74 P HA -0.161 nan 4.420 nan 0.000 0.215 74 P C 1.599 178.988 177.300 0.149 0.000 1.153 74 P CA 2.137 65.308 63.100 0.119 0.000 0.853 74 P CB -0.240 31.515 31.700 0.091 0.000 0.788 75 A N -1.025 121.923 122.820 0.213 0.000 1.930 75 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 75 A C 2.167 179.915 177.584 0.275 0.000 1.175 75 A CA 1.112 53.327 52.037 0.296 0.000 0.627 75 A CB -1.732 17.508 19.000 0.400 0.000 0.815 75 A HN 0.117 nan 8.150 nan 0.000 0.443 76 F N 0.535 120.530 119.950 0.075 0.000 2.113 76 F HA -0.130 4.396 4.527 -0.001 0.000 0.297 76 F C 2.278 177.928 175.800 -0.249 0.000 1.103 76 F CA 1.910 59.713 58.000 -0.327 0.000 1.248 76 F CB -0.164 38.758 39.000 -0.129 0.000 0.999 76 F HN 0.030 nan 8.300 nan 0.000 0.475 77 V N 0.529 120.544 119.914 0.169 0.000 2.343 77 V HA -0.318 3.802 4.120 -0.001 0.000 0.247 77 V C 2.369 178.448 176.094 -0.024 0.000 1.051 77 V CA 2.092 64.443 62.300 0.084 0.000 1.036 77 V CB -0.702 31.184 31.823 0.106 0.000 0.654 77 V HN 0.260 nan 8.190 nan 0.000 0.451 78 K N 0.046 120.440 120.400 -0.009 0.000 2.147 78 K HA -0.128 4.191 4.320 -0.001 0.000 0.205 78 K C 2.179 178.729 176.600 -0.082 0.000 1.049 78 K CA 1.410 57.684 56.287 -0.021 0.000 0.936 78 K CB -0.329 32.187 32.500 0.027 0.000 0.722 78 K HN 0.495 nan 8.250 nan 0.000 0.446 79 A N 1.403 124.108 122.820 -0.191 0.000 2.119 79 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 79 A C 0.668 178.087 177.584 -0.276 0.000 1.153 79 A CA 0.766 52.643 52.037 -0.268 0.000 0.692 79 A CB -0.407 18.261 19.000 -0.553 0.000 0.799 79 A HN 0.542 nan 8.150 nan 0.000 0.458 80 N N -1.022 117.516 118.700 -0.270 0.000 2.696 80 N HA -0.151 4.589 4.740 -0.001 0.000 0.256 80 N C -0.633 174.729 175.510 -0.245 0.000 1.031 80 N CA 0.611 53.541 53.050 -0.201 0.000 0.730 80 N CB -1.868 36.550 38.487 -0.114 0.000 0.894 80 N HN 0.525 nan 8.380 nan 0.000 0.544 81 I N 0.006 120.335 120.570 -0.401 0.000 2.519 81 I HA 0.070 4.239 4.170 -0.001 0.000 0.287 81 I C 0.860 176.856 176.117 -0.203 0.000 1.047 81 I CA -0.538 60.538 61.300 -0.373 0.000 1.381 81 I CB 0.557 38.159 38.000 -0.663 0.000 1.417 81 I HN 0.227 nan 8.210 nan 0.000 0.540 82 D N 5.271 125.595 120.400 -0.127 0.000 2.344 82 D HA 0.050 4.689 4.640 -0.001 0.000 0.253 82 D C 1.087 177.363 176.300 -0.040 0.000 1.255 82 D CA -0.300 53.659 54.000 -0.067 0.000 0.894 82 D CB 1.242 42.014 40.800 -0.047 0.000 1.067 82 D HN 0.371 nan 8.370 nan 0.000 0.492 83 V N 2.594 122.496 119.914 -0.020 0.000 2.720 83 V HA -0.199 3.921 4.120 -0.001 0.000 0.256 83 V C 1.873 177.978 176.094 0.018 0.000 1.082 83 V CA 1.174 63.486 62.300 0.020 0.000 1.101 83 V CB -0.681 31.148 31.823 0.010 0.000 0.693 83 V HN 0.395 nan 8.190 nan 0.000 0.479 84 K N 0.604 120.999 120.400 -0.009 0.000 2.211 84 K HA -0.084 4.235 4.320 -0.001 0.000 0.203 84 K C 0.984 177.646 176.600 0.103 0.000 1.050 84 K CA 1.189 57.497 56.287 0.035 0.000 0.945 84 K CB -0.213 32.288 32.500 0.001 0.000 0.732 84 K HN 0.490 nan 8.250 nan 0.000 0.451 85 D N 1.204 121.637 120.400 0.055 0.000 2.522 85 D HA -0.019 4.621 4.640 -0.001 0.000 0.218 85 D C 0.848 177.186 176.300 0.064 0.000 1.149 85 D CA 0.047 54.076 54.000 0.049 0.000 0.981 85 D CB 0.954 41.763 40.800 0.016 0.000 1.041 85 D HN -0.054 nan 8.370 nan 0.000 0.518 86 Q N 3.058 122.913 119.800 0.091 0.000 2.181 86 Q HA -0.163 4.176 4.340 -0.001 0.000 0.205 86 Q C 1.485 177.531 176.000 0.076 0.000 0.980 86 Q CA 1.569 57.431 55.803 0.098 0.000 0.862 86 Q CB 0.194 28.991 28.738 0.099 0.000 0.905 86 Q HN 0.354 nan 8.270 nan 0.000 0.429 87 K N -0.584 119.848 120.400 0.054 0.000 2.063 87 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 87 K C 2.026 178.658 176.600 0.054 0.000 1.048 87 K CA 1.244 57.558 56.287 0.045 0.000 0.928 87 K CB -0.286 32.231 32.500 0.029 0.000 0.713 87 K HN 0.293 nan 8.250 nan 0.000 0.442 88 A N 1.121 123.968 122.820 0.045 0.000 1.898 88 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 88 A C 2.402 180.029 177.584 0.072 0.000 1.181 88 A CA 1.181 53.242 52.037 0.040 0.000 0.620 88 A CB -0.602 18.397 19.000 -0.001 0.000 0.819 88 A HN 0.059 nan 8.150 nan 0.000 0.442 89 V N 0.802 120.764 119.914 0.081 0.000 2.287 89 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 89 V C 2.162 178.406 176.094 0.251 0.000 1.053 89 V CA 2.465 64.868 62.300 0.172 0.000 1.027 89 V CB -0.720 31.234 31.823 0.218 0.000 0.646 89 V HN 0.525 nan 8.190 nan 0.000 0.447 90 D N -0.550 119.949 120.400 0.165 0.000 2.162 90 D HA -0.113 4.526 4.640 -0.001 0.000 0.203 90 D C 1.918 178.289 176.300 0.118 0.000 0.967 90 D CA 1.037 55.118 54.000 0.135 0.000 0.840 90 D CB -0.351 40.498 40.800 0.082 0.000 0.972 90 D HN 0.397 nan 8.370 nan 0.000 0.482 91 D N 0.191 120.654 120.400 0.104 0.000 2.123 91 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 91 D C 1.807 178.164 176.300 0.096 0.000 0.992 91 D CA 0.451 54.496 54.000 0.076 0.000 0.833 91 D CB -0.443 40.394 40.800 0.062 0.000 0.954 91 D HN 0.207 nan 8.370 nan 0.000 0.455 92 F N 1.164 121.124 119.950 0.016 0.000 2.102 92 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 92 F C 2.140 177.974 175.800 0.056 0.000 1.105 92 F CA 1.190 59.201 58.000 0.017 0.000 1.239 92 F CB -0.275 38.712 39.000 -0.022 0.000 0.991 92 F HN -0.118 nan 8.300 nan 0.000 0.474 93 L N -0.003 121.345 121.223 0.208 0.000 2.046 93 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 93 L C 2.490 179.333 176.870 -0.045 0.000 1.077 93 L CA 1.447 56.346 54.840 0.098 0.000 0.747 93 L CB -0.708 41.467 42.059 0.193 0.000 0.896 93 L HN 0.205 nan 8.230 nan 0.000 0.432 94 I N -0.893 119.666 120.570 -0.018 0.000 2.226 94 I HA -0.317 3.852 4.170 -0.001 0.000 0.245 94 I C 2.853 178.923 176.117 -0.078 0.000 1.100 94 I CA 1.531 62.809 61.300 -0.036 0.000 1.374 94 I CB -0.273 37.720 38.000 -0.012 0.000 1.057 94 I HN 0.230 nan 8.210 nan 0.000 0.413 95 S N 0.808 116.440 115.700 -0.114 0.000 2.383 95 S HA -0.164 4.305 4.470 -0.001 0.000 0.227 95 S C 2.022 176.508 174.600 -0.190 0.000 1.026 95 S CA 1.070 59.188 58.200 -0.138 0.000 0.981 95 S CB -0.289 62.828 63.200 -0.139 0.000 0.818 95 S HN 0.316 nan 8.310 nan 0.000 0.472 96 L N 2.272 123.315 121.223 -0.299 0.000 2.083 96 L HA -0.029 4.310 4.340 -0.001 0.000 0.209 96 L C 2.157 178.937 176.870 -0.150 0.000 1.083 96 L CA 2.435 57.102 54.840 -0.289 0.000 0.752 96 L CB -0.887 40.912 42.059 -0.433 0.000 0.899 96 L HN 0.455 nan 8.230 nan 0.000 0.433 97 D N -0.938 119.393 120.400 -0.115 0.000 2.103 97 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 97 D C 1.616 177.880 176.300 -0.061 0.000 0.978 97 D CA 1.276 55.234 54.000 -0.070 0.000 0.829 97 D CB 0.152 40.921 40.800 -0.051 0.000 0.981 97 D HN 0.470 nan 8.370 nan 0.000 0.464 98 G N 0.754 109.516 108.800 -0.064 0.000 2.155 98 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.257 98 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.257 98 G C 0.465 175.342 174.900 -0.038 0.000 0.983 98 G CA 1.145 46.214 45.100 -0.052 0.000 0.676 98 G HN 0.731 nan 8.290 nan 0.000 0.528 99 T N -3.640 110.894 114.554 -0.034 0.000 2.841 99 T HA 0.813 5.163 4.350 -0.001 0.000 0.283 99 T C 1.305 175.992 174.700 -0.022 0.000 1.000 99 T CA 0.303 62.388 62.100 -0.026 0.000 0.977 99 T CB 1.980 70.834 68.868 -0.024 0.000 0.979 99 T HN 1.352 nan 8.240 nan 0.000 0.446 100 A N 2.963 125.773 122.820 -0.017 0.000 1.940 100 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 100 A C 2.001 179.579 177.584 -0.009 0.000 1.176 100 A CA 1.765 53.795 52.037 -0.012 0.000 0.631 100 A CB -0.826 18.169 19.000 -0.007 0.000 0.814 100 A HN 0.960 nan 8.150 nan 0.000 0.446 101 N N -1.223 117.471 118.700 -0.010 0.000 2.268 101 N HA 0.014 4.754 4.740 -0.001 0.000 0.204 101 N C -0.066 175.436 175.510 -0.014 0.000 1.124 101 N CA 0.549 53.593 53.050 -0.009 0.000 0.838 101 N CB -0.303 38.179 38.487 -0.009 0.000 0.994 101 N HN 0.479 nan 8.380 nan 0.000 0.489 102 K N -0.520 119.869 120.400 -0.017 0.000 3.069 102 K HA -0.167 4.152 4.320 -0.001 0.000 0.267 102 K C 0.363 176.950 176.600 -0.021 0.000 1.082 102 K CA 0.858 57.133 56.287 -0.021 0.000 0.782 102 K CB -2.113 30.375 32.500 -0.020 0.000 1.230 102 K HN 0.549 nan 8.250 nan 0.000 0.488 103 S N -0.688 115.001 115.700 -0.019 0.000 2.524 103 S HA -0.020 4.449 4.470 -0.001 0.000 0.216 103 S C 1.619 176.209 174.600 -0.016 0.000 0.987 103 S CA 0.562 58.752 58.200 -0.016 0.000 0.909 103 S CB 0.350 63.541 63.200 -0.015 0.000 0.781 103 S HN 0.348 nan 8.310 nan 0.000 0.521 104 K N 1.991 122.378 120.400 -0.021 0.000 2.031 104 K HA 0.209 4.528 4.320 -0.001 0.000 0.205 104 K C 1.731 178.318 176.600 -0.022 0.000 1.049 104 K CA 1.433 57.706 56.287 -0.023 0.000 0.939 104 K CB -0.496 31.987 32.500 -0.029 0.000 0.717 104 K HN 0.460 nan 8.250 nan 0.000 0.438 105 L N -1.172 120.037 121.223 -0.024 0.000 2.408 105 L HA 0.324 4.664 4.340 -0.001 0.000 0.215 105 L C 0.363 177.221 176.870 -0.020 0.000 1.081 105 L CA 0.034 54.861 54.840 -0.022 0.000 0.840 105 L CB 0.144 42.189 42.059 -0.024 0.000 1.002 105 L HN 0.442 nan 8.230 nan 0.000 0.468 106 G N -0.372 108.415 108.800 -0.021 0.000 3.067 106 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.686 106 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.686 106 G C 0.446 175.326 174.900 -0.032 0.000 1.119 106 G CA -0.355 44.730 45.100 -0.025 0.000 0.790 106 G HN 0.123 nan 8.290 nan 0.000 0.605 107 A N 2.049 124.850 122.820 -0.033 0.000 1.972 107 A HA -0.067 4.253 4.320 -0.001 0.000 0.219 107 A C 2.306 179.861 177.584 -0.048 0.000 1.169 107 A CA 2.304 54.319 52.037 -0.036 0.000 0.635 107 A CB -0.398 18.583 19.000 -0.031 0.000 0.810 107 A HN 1.548 nan 8.150 nan 0.000 0.446 108 N N 0.940 119.606 118.700 -0.056 0.000 2.270 108 N HA 0.015 4.754 4.740 -0.001 0.000 0.181 108 N C 1.605 177.068 175.510 -0.079 0.000 1.016 108 N CA 1.661 54.668 53.050 -0.073 0.000 0.870 108 N CB -0.884 37.553 38.487 -0.085 0.000 0.979 108 N HN 0.347 nan 8.380 nan 0.000 0.431 109 A N 1.398 124.178 122.820 -0.068 0.000 1.873 109 A HA 0.060 4.379 4.320 -0.001 0.000 0.215 109 A C 2.396 179.942 177.584 -0.064 0.000 1.186 109 A CA 0.965 52.961 52.037 -0.069 0.000 0.616 109 A CB -0.745 18.224 19.000 -0.052 0.000 0.823 109 A HN 0.257 nan 8.150 nan 0.000 0.442 110 I N -0.941 119.600 120.570 -0.047 0.000 2.202 110 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 110 I C 2.438 178.525 176.117 -0.050 0.000 1.091 110 I CA 1.226 62.507 61.300 -0.032 0.000 1.368 110 I CB -0.252 37.737 38.000 -0.019 0.000 1.058 110 I HN 0.382 nan 8.210 nan 0.000 0.410 111 L N 1.134 122.317 121.223 -0.066 0.000 2.046 111 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 111 L C 2.344 179.140 176.870 -0.122 0.000 1.077 111 L CA 2.176 56.961 54.840 -0.092 0.000 0.747 111 L CB -1.145 40.855 42.059 -0.098 0.000 0.896 111 L HN 0.208 nan 8.230 nan 0.000 0.432 112 G N -1.071 107.660 108.800 -0.114 0.000 2.446 112 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 112 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 112 G C 1.503 176.328 174.900 -0.124 0.000 1.168 112 G CA 1.217 46.245 45.100 -0.120 0.000 0.771 112 G HN 0.346 nan 8.290 nan 0.000 0.551 113 V N 0.613 120.447 119.914 -0.134 0.000 2.358 113 V HA -0.161 3.958 4.120 -0.001 0.000 0.246 113 V C 2.983 178.997 176.094 -0.133 0.000 1.047 113 V CA 2.113 64.300 62.300 -0.189 0.000 1.035 113 V CB -0.450 31.221 31.823 -0.254 0.000 0.658 113 V HN 0.476 nan 8.190 nan 0.000 0.452 114 S N -0.202 115.452 115.700 -0.077 0.000 2.359 114 S HA -0.166 4.303 4.470 -0.001 0.000 0.224 114 S C 1.937 176.497 174.600 -0.068 0.000 1.035 114 S CA 1.825 60.006 58.200 -0.032 0.000 1.018 114 S CB -0.306 62.874 63.200 -0.033 0.000 0.876 114 S HN 0.505 nan 8.310 nan 0.000 0.448 115 L N 0.822 121.946 121.223 -0.166 0.000 2.056 115 L HA -0.009 4.331 4.340 -0.001 0.000 0.207 115 L C 2.956 179.779 176.870 -0.078 0.000 1.078 115 L CA 1.142 55.822 54.840 -0.268 0.000 0.749 115 L CB -0.784 40.955 42.059 -0.534 0.000 0.901 115 L HN 0.412 nan 8.230 nan 0.000 0.433 116 A N 0.242 123.030 122.820 -0.054 0.000 1.933 116 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 116 A C 2.542 180.141 177.584 0.024 0.000 1.175 116 A CA 1.630 53.680 52.037 0.022 0.000 0.628 116 A CB -0.587 18.416 19.000 0.006 0.000 0.814 116 A HN 0.397 nan 8.150 nan 0.000 0.444 117 A N 0.434 123.254 122.820 0.000 0.000 1.933 117 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 117 A C 2.517 180.112 177.584 0.019 0.000 1.175 117 A CA 2.386 54.441 52.037 0.028 0.000 0.628 117 A CB -0.969 18.096 19.000 0.108 0.000 0.814 117 A HN 1.030 nan 8.150 nan 0.000 0.444 118 S N -0.316 115.437 115.700 0.089 0.000 2.383 118 S HA -0.159 4.311 4.470 -0.001 0.000 0.227 118 S C 2.017 176.661 174.600 0.073 0.000 1.026 118 S CA 1.129 59.441 58.200 0.187 0.000 0.981 118 S CB -0.439 62.967 63.200 0.343 0.000 0.818 118 S HN 0.612 nan 8.310 nan 0.000 0.472 119 R N 1.263 121.789 120.500 0.042 0.000 2.075 119 R HA 0.114 4.453 4.340 -0.001 0.000 0.232 119 R C 2.804 178.789 176.300 -0.525 0.000 1.126 119 R CA 1.235 57.297 56.100 -0.064 0.000 0.963 119 R CB -0.789 29.587 30.300 0.126 0.000 0.858 119 R HN 0.577 nan 8.270 nan 0.000 0.435 120 A N 1.251 123.659 122.820 -0.687 0.000 1.902 120 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 120 A C 2.355 179.538 177.584 -0.668 0.000 1.181 120 A CA 1.707 53.047 52.037 -1.162 0.000 0.623 120 A CB -0.574 18.121 19.000 -0.507 0.000 0.818 120 A HN 0.403 nan 8.150 nan 0.000 0.443 121 A N -0.071 122.487 122.820 -0.437 0.000 1.877 121 A HA 0.153 4.472 4.320 -0.001 0.000 0.216 121 A C 2.523 179.745 177.584 -0.604 0.000 1.186 121 A CA 2.117 53.875 52.037 -0.464 0.000 0.620 121 A CB -1.085 17.633 19.000 -0.470 0.000 0.822 121 A HN 1.097 nan 8.150 nan 0.000 0.443 122 A N -0.150 122.305 122.820 -0.608 0.000 1.940 122 A HA 0.105 4.425 4.320 -0.001 0.000 0.219 122 A C 2.485 179.909 177.584 -0.266 0.000 1.176 122 A CA 2.241 54.044 52.037 -0.389 0.000 0.631 122 A CB -0.969 17.919 19.000 -0.186 0.000 0.814 122 A HN 1.078 nan 8.150 nan 0.000 0.446 123 A N -0.536 122.097 122.820 -0.312 0.000 1.930 123 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 123 A C 2.029 179.533 177.584 -0.133 0.000 1.175 123 A CA 1.697 53.628 52.037 -0.177 0.000 0.627 123 A CB -0.515 18.381 19.000 -0.172 0.000 0.815 123 A HN 0.676 nan 8.150 nan 0.000 0.443 124 E N 0.110 120.192 120.200 -0.195 0.000 2.085 124 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 124 E C 1.582 178.123 176.600 -0.098 0.000 0.994 124 E CA 1.418 57.745 56.400 -0.122 0.000 0.801 124 E CB -0.099 29.519 29.700 -0.136 0.000 0.743 124 E HN 0.596 nan 8.360 nan 0.000 0.453 125 K N 0.295 120.616 120.400 -0.132 0.000 2.525 125 K HA -0.035 4.285 4.320 -0.001 0.000 0.192 125 K C 0.483 177.044 176.600 -0.065 0.000 1.029 125 K CA 0.403 56.635 56.287 -0.092 0.000 1.029 125 K CB 0.022 32.459 32.500 -0.105 0.000 0.814 125 K HN 0.082 nan 8.250 nan 0.000 0.503 126 N N 0.616 119.277 118.700 -0.066 0.000 2.727 126 N HA -0.155 4.585 4.740 -0.001 0.000 0.249 126 N C -1.060 174.418 175.510 -0.054 0.000 1.048 126 N CA 0.851 53.874 53.050 -0.045 0.000 0.714 126 N CB -1.237 37.236 38.487 -0.024 0.000 0.959 126 N HN 0.128 nan 8.380 nan 0.000 0.544 127 V N -2.794 117.071 119.914 -0.082 0.000 2.864 127 V HA 0.898 5.017 4.120 -0.001 0.000 0.314 127 V C -2.152 173.841 176.094 -0.169 0.000 1.073 127 V CA -1.976 60.259 62.300 -0.108 0.000 0.956 127 V CB 1.939 33.714 31.823 -0.081 0.000 1.023 127 V HN -0.009 nan 8.190 nan 0.000 0.435 128 P HA 0.157 nan 4.420 nan 0.000 0.270 128 P C 0.726 177.774 177.300 -0.419 0.000 1.223 128 P CA -0.294 62.567 63.100 -0.398 0.000 0.785 128 P CB 0.729 31.993 31.700 -0.726 0.000 0.923 129 L N 3.100 124.174 121.223 -0.248 0.000 2.013 129 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 129 L C 2.419 179.206 176.870 -0.139 0.000 1.073 129 L CA 1.978 56.746 54.840 -0.119 0.000 0.753 129 L CB -1.841 40.188 42.059 -0.051 0.000 0.890 129 L HN 0.490 nan 8.230 nan 0.000 0.432 130 Y N -0.762 119.495 120.300 -0.073 0.000 2.256 130 Y HA -0.231 4.319 4.550 -0.001 0.000 0.288 130 Y C 2.443 178.365 175.900 0.037 0.000 1.155 130 Y CA 1.605 59.662 58.100 -0.072 0.000 1.203 130 Y CB -1.181 37.198 38.460 -0.136 0.000 0.980 130 Y HN 0.217 nan 8.280 nan 0.000 0.530 131 K N 0.302 120.520 120.400 -0.303 0.000 2.025 131 K HA -0.221 4.099 4.320 -0.001 0.000 0.207 131 K C 2.110 178.748 176.600 0.064 0.000 1.049 131 K CA 1.911 58.200 56.287 0.002 0.000 0.933 131 K CB -0.910 31.503 32.500 -0.145 0.000 0.714 131 K HN 0.538 nan 8.250 nan 0.000 0.438 132 H N 0.341 119.362 119.070 -0.081 0.000 2.352 132 H HA -0.028 4.528 4.556 -0.001 0.000 0.299 132 H C 1.663 176.999 175.328 0.013 0.000 1.097 132 H CA 2.310 58.337 56.048 -0.034 0.000 1.311 132 H CB -0.232 29.496 29.762 -0.056 0.000 1.377 132 H HN 0.212 nan 8.280 nan 0.000 0.504 133 L N -0.468 120.686 121.223 -0.115 0.000 2.093 133 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 133 L C 2.848 179.691 176.870 -0.045 0.000 1.085 133 L CA 0.876 55.644 54.840 -0.120 0.000 0.755 133 L CB -0.743 41.289 42.059 -0.045 0.000 0.904 133 L HN 0.414 nan 8.230 nan 0.000 0.435 134 A N 0.210 123.059 122.820 0.048 0.000 1.908 134 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 134 A C 1.920 179.499 177.584 -0.008 0.000 1.181 134 A CA 2.064 54.137 52.037 0.061 0.000 0.627 134 A CB -0.505 18.587 19.000 0.153 0.000 0.818 134 A HN 0.350 nan 8.150 nan 0.000 0.445 135 D N 0.156 120.540 120.400 -0.027 0.000 2.097 135 D HA -0.123 4.516 4.640 -0.001 0.000 0.195 135 D C 1.953 178.210 176.300 -0.071 0.000 0.989 135 D CA 1.121 55.099 54.000 -0.036 0.000 0.827 135 D CB -0.445 40.356 40.800 0.002 0.000 0.966 135 D HN 0.454 nan 8.370 nan 0.000 0.456 136 L N 0.854 121.981 121.223 -0.160 0.000 2.083 136 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 136 L C 2.217 179.056 176.870 -0.050 0.000 1.083 136 L CA 1.420 56.181 54.840 -0.131 0.000 0.752 136 L CB -0.411 41.523 42.059 -0.208 0.000 0.899 136 L HN 0.080 nan 8.230 nan 0.000 0.433 137 S N -1.794 113.888 115.700 -0.030 0.000 2.556 137 S HA 0.057 4.526 4.470 -0.001 0.000 0.216 137 S C 0.803 175.412 174.600 0.015 0.000 0.970 137 S CA -0.372 57.836 58.200 0.015 0.000 0.912 137 S CB 0.037 63.267 63.200 0.051 0.000 0.790 137 S HN 0.301 nan 8.310 nan 0.000 0.504 138 K N 1.192 121.587 120.400 -0.008 0.000 3.035 138 K HA -0.124 4.196 4.320 -0.001 0.000 0.262 138 K C -0.685 175.898 176.600 -0.029 0.000 1.024 138 K CA 0.560 56.836 56.287 -0.017 0.000 0.748 138 K CB -2.235 30.259 32.500 -0.010 0.000 1.247 138 K HN 0.453 nan 8.250 nan 0.000 0.482 139 S N 0.667 116.346 115.700 -0.036 0.000 2.616 139 S HA 0.208 4.678 4.470 -0.001 0.000 0.277 139 S C 0.219 174.743 174.600 -0.126 0.000 1.234 139 S CA -0.953 57.206 58.200 -0.069 0.000 1.028 139 S CB 1.643 64.818 63.200 -0.042 0.000 0.988 139 S HN 0.232 nan 8.310 nan 0.000 0.522 140 K N 1.155 121.464 120.400 -0.152 0.000 2.401 140 K HA 0.097 4.416 4.320 -0.001 0.000 0.278 140 K C 0.681 177.093 176.600 -0.312 0.000 1.018 140 K CA 0.215 56.392 56.287 -0.183 0.000 0.981 140 K CB 0.298 32.709 32.500 -0.148 0.000 0.933 140 K HN 0.803 nan 8.250 nan 0.000 0.477 141 T N -1.200 113.128 114.554 -0.376 0.000 3.084 141 T HA 0.081 4.431 4.350 -0.001 0.000 0.270 141 T C -0.163 174.301 174.700 -0.395 0.000 1.008 141 T CA -0.388 61.271 62.100 -0.735 0.000 0.900 141 T CB 0.013 68.411 68.868 -0.783 0.000 1.084 141 T HN 0.362 nan 8.240 nan 0.000 0.538 142 S N 2.084 117.666 115.700 -0.197 0.000 2.158 142 S HA 0.573 5.043 4.470 -0.001 0.000 0.160 142 S C -2.874 171.696 174.600 -0.050 0.000 1.693 142 S CA -1.089 57.065 58.200 -0.077 0.000 1.251 142 S CB 0.993 64.162 63.200 -0.052 0.000 1.153 142 S HN 0.289 nan 8.310 nan 0.000 0.439 143 P HA 0.446 nan 4.420 nan 0.000 0.283 143 P C -0.686 176.597 177.300 -0.029 0.000 1.278 143 P CA -0.732 62.376 63.100 0.014 0.000 0.834 143 P CB 0.684 32.419 31.700 0.059 0.000 1.150 144 Y N -1.008 119.291 120.300 -0.001 0.000 2.385 144 Y HA 0.237 4.786 4.550 -0.001 0.000 0.346 144 Y C 0.819 176.706 175.900 -0.022 0.000 1.270 144 Y CA 0.236 58.327 58.100 -0.015 0.000 1.472 144 Y CB 0.467 38.907 38.460 -0.033 0.000 1.354 144 Y HN -0.051 nan 8.280 nan 0.000 0.611 145 V N 4.055 124.059 119.914 0.150 0.000 2.444 145 V HA 0.205 4.324 4.120 -0.001 0.000 0.294 145 V C -0.464 175.670 176.094 0.067 0.000 1.022 145 V CA -0.992 61.355 62.300 0.078 0.000 0.850 145 V CB 1.340 33.176 31.823 0.023 0.000 0.992 145 V HN 0.470 nan 8.190 nan 0.000 0.426 146 L N 7.567 128.844 121.223 0.090 0.000 2.371 146 L HA 0.485 4.824 4.340 -0.001 0.000 0.272 146 L C -2.026 174.938 176.870 0.157 0.000 1.124 146 L CA -1.390 53.512 54.840 0.105 0.000 0.816 146 L CB 1.723 43.904 42.059 0.203 0.000 1.129 146 L HN 0.420 nan 8.230 nan 0.000 0.448 147 P HA 0.141 nan 4.420 nan 0.000 0.281 147 P C -0.558 176.963 177.300 0.369 0.000 1.249 147 P CA -0.499 62.712 63.100 0.185 0.000 0.810 147 P CB 1.297 33.097 31.700 0.167 0.000 1.008 148 V N 4.556 124.562 119.914 0.154 0.000 2.529 148 V HA 0.088 4.208 4.120 -0.001 0.000 0.292 148 V C -1.636 174.622 176.094 0.273 0.000 1.028 148 V CA -0.953 61.473 62.300 0.211 0.000 1.074 148 V CB 0.016 31.814 31.823 -0.042 0.000 0.958 148 V HN 0.586 nan 8.190 nan 0.000 0.481 149 P HA 0.259 nan 4.420 nan 0.000 0.287 149 P C -0.822 176.488 177.300 0.016 0.000 1.294 149 P CA -0.309 62.902 63.100 0.186 0.000 0.776 149 P CB 0.401 32.184 31.700 0.137 0.000 0.889 150 F N 3.717 123.636 119.950 -0.053 0.000 2.462 150 F HA 0.237 4.763 4.527 -0.001 0.000 0.354 150 F C 0.880 176.637 175.800 -0.071 0.000 1.192 150 F CA -0.476 57.472 58.000 -0.086 0.000 1.173 150 F CB 0.191 39.127 39.000 -0.105 0.000 1.402 150 F HN 0.030 nan 8.300 nan 0.000 0.595 151 L N 3.247 124.476 121.223 0.010 0.000 2.281 151 L HA 0.207 4.547 4.340 -0.001 0.000 0.285 151 L C 0.351 177.250 176.870 0.050 0.000 1.074 151 L CA -0.569 54.271 54.840 0.000 0.000 0.817 151 L CB 0.492 42.519 42.059 -0.054 0.000 1.168 151 L HN 0.469 nan 8.230 nan 0.000 0.434 152 N N 1.765 120.507 118.700 0.069 0.000 2.458 152 N HA 0.118 4.857 4.740 -0.001 0.000 0.258 152 N C 0.602 176.208 175.510 0.161 0.000 1.219 152 N CA -0.051 53.071 53.050 0.120 0.000 0.902 152 N CB 1.155 39.722 38.487 0.135 0.000 1.076 152 N HN 0.458 nan 8.380 nan 0.000 0.455 153 V N 1.211 121.234 119.914 0.181 0.000 3.371 153 V HA 0.449 4.569 4.120 -0.001 0.000 0.246 153 V C 0.196 176.368 176.094 0.129 0.000 1.303 153 V CA 0.023 62.445 62.300 0.203 0.000 1.156 153 V CB -0.443 31.465 31.823 0.141 0.000 0.929 153 V HN 0.479 nan 8.190 nan 0.000 0.459 154 L N 1.159 122.466 121.223 0.140 0.000 2.505 154 L HA 0.660 5.000 4.340 -0.001 0.000 0.259 154 L C -1.898 175.095 176.870 0.206 0.000 0.952 154 L CA -0.275 54.618 54.840 0.087 0.000 0.840 154 L CB 2.515 44.546 42.059 -0.046 0.000 1.358 154 L HN 0.349 nan 8.230 nan 0.000 0.409 155 N N 1.941 120.733 118.700 0.153 0.000 2.240 155 N HA 0.834 5.574 4.740 -0.001 0.000 0.302 155 N C -0.474 175.150 175.510 0.190 0.000 1.106 155 N CA -0.412 52.777 53.050 0.231 0.000 0.778 155 N CB 2.244 40.854 38.487 0.205 0.000 1.431 155 N HN 0.702 nan 8.380 nan 0.000 0.479 156 G N -0.880 108.079 108.800 0.265 0.000 3.247 156 G HA2 0.741 4.701 3.960 -0.001 0.000 0.199 156 G HA3 0.741 4.701 3.960 -0.001 0.000 0.199 156 G C 0.223 175.239 174.900 0.193 0.000 1.172 156 G CA -0.232 44.983 45.100 0.192 0.000 0.844 156 G HN 0.809 nan 8.290 nan 0.000 0.619 157 G N -0.525 108.395 108.800 0.199 0.000 2.566 157 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.280 157 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.280 157 G C 1.397 176.395 174.900 0.163 0.000 1.225 157 G CA 0.919 46.197 45.100 0.297 0.000 0.966 157 G HN 1.466 nan 8.290 nan 0.000 0.560 158 S N 0.655 116.420 115.700 0.109 0.000 2.500 158 S HA -0.048 4.421 4.470 -0.001 0.000 0.239 158 S C 1.377 175.918 174.600 -0.097 0.000 0.989 158 S CA 1.617 59.796 58.200 -0.034 0.000 0.951 158 S CB -0.256 62.865 63.200 -0.132 0.000 0.759 158 S HN 0.603 nan 8.310 nan 0.000 0.523 159 H N 0.542 119.677 119.070 0.107 0.000 2.519 159 H HA 0.656 5.211 4.556 -0.001 0.000 0.289 159 H C 0.379 175.734 175.328 0.046 0.000 1.040 159 H CA 0.089 56.179 56.048 0.070 0.000 1.165 159 H CB -0.197 29.610 29.762 0.074 0.000 1.462 159 H HN 0.340 nan 8.280 nan 0.000 0.555 160 A N -0.401 122.482 122.820 0.106 0.000 2.604 160 A HA 0.605 4.925 4.320 -0.001 0.000 0.295 160 A C 0.640 178.221 177.584 -0.004 0.000 1.067 160 A CA -0.210 51.855 52.037 0.046 0.000 0.683 160 A CB 0.717 19.737 19.000 0.034 0.000 1.281 160 A HN 0.280 nan 8.150 nan 0.000 0.407 161 G N -0.148 108.642 108.800 -0.017 0.000 2.479 161 G HA2 0.619 4.578 3.960 -0.001 0.000 0.275 161 G HA3 0.619 4.578 3.960 -0.001 0.000 0.275 161 G C 0.954 175.823 174.900 -0.053 0.000 1.421 161 G CA 0.524 45.602 45.100 -0.036 0.000 1.059 161 G HN 2.555 nan 8.290 nan 0.000 0.535 162 G N -2.506 106.264 108.800 -0.051 0.000 2.888 162 G HA2 0.282 4.241 3.960 -0.001 0.000 0.441 162 G HA3 0.282 4.241 3.960 -0.001 0.000 0.441 162 G C 0.924 175.778 174.900 -0.078 0.000 1.461 162 G CA 0.471 45.539 45.100 -0.053 0.000 0.897 162 G HN 1.777 nan 8.290 nan 0.000 0.547 163 A N -0.508 122.272 122.820 -0.067 0.000 2.178 163 A HA 0.534 4.853 4.320 -0.001 0.000 0.211 163 A C 1.458 178.995 177.584 -0.079 0.000 1.157 163 A CA 1.352 53.337 52.037 -0.086 0.000 0.780 163 A CB -0.014 18.953 19.000 -0.056 0.000 0.828 163 A HN 2.000 nan 8.150 nan 0.000 0.476 164 L N 0.513 121.710 121.223 -0.044 0.000 2.584 164 L HA 0.258 4.597 4.340 -0.001 0.000 0.272 164 L C 1.260 178.169 176.870 0.065 0.000 1.195 164 L CA 0.555 55.401 54.840 0.009 0.000 0.920 164 L CB 0.352 42.420 42.059 0.015 0.000 1.173 164 L HN 0.219 nan 8.230 nan 0.000 0.489 165 A N 6.139 129.008 122.820 0.082 0.000 1.903 165 A HA 0.183 4.503 4.320 -0.001 0.000 0.213 165 A C 0.941 178.698 177.584 0.288 0.000 1.185 165 A CA 0.332 52.483 52.037 0.191 0.000 0.628 165 A CB -0.454 18.446 19.000 -0.166 0.000 0.830 165 A HN 0.666 nan 8.150 nan 0.000 0.446 166 L N 0.147 121.496 121.223 0.210 0.000 2.456 166 L HA 0.086 4.425 4.340 -0.001 0.000 0.272 166 L C 1.516 178.502 176.870 0.194 0.000 1.189 166 L CA -0.105 54.845 54.840 0.183 0.000 0.846 166 L CB 0.553 42.619 42.059 0.012 0.000 1.111 166 L HN 0.536 nan 8.230 nan 0.000 0.475 167 Q N 1.596 121.449 119.800 0.088 0.000 2.107 167 Q HA 0.054 4.394 4.340 -0.001 0.000 0.195 167 Q C -0.224 175.865 176.000 0.148 0.000 0.964 167 Q CA 0.844 56.727 55.803 0.134 0.000 0.833 167 Q CB 0.546 29.339 28.738 0.091 0.000 0.910 167 Q HN 0.677 nan 8.270 nan 0.000 0.465 168 E N -0.283 119.901 120.200 -0.026 0.000 2.210 168 E HA 0.352 4.701 4.350 -0.001 0.000 0.266 168 E C -1.612 174.862 176.600 -0.209 0.000 0.883 168 E CA -0.465 55.949 56.400 0.024 0.000 0.761 168 E CB 1.718 31.443 29.700 0.042 0.000 1.156 168 E HN 0.074 nan 8.360 nan 0.000 0.412 169 F N 2.619 122.593 119.950 0.040 0.000 2.427 169 F HA 0.453 4.980 4.527 -0.001 0.000 0.348 169 F C 0.008 175.830 175.800 0.035 0.000 1.125 169 F CA -0.629 57.382 58.000 0.018 0.000 0.989 169 F CB 1.121 40.113 39.000 -0.013 0.000 1.165 169 F HN 0.181 nan 8.300 nan 0.000 0.442 170 M N 4.987 124.678 119.600 0.153 0.000 2.598 170 M HA 0.624 5.103 4.480 -0.001 0.000 0.317 170 M C -0.673 175.663 176.300 0.059 0.000 1.179 170 M CA -0.932 54.441 55.300 0.122 0.000 0.936 170 M CB 2.774 35.474 32.600 0.166 0.000 1.713 170 M HN 0.492 nan 8.290 nan 0.000 0.460 171 I N -0.303 120.264 120.570 -0.005 0.000 2.493 171 I HA 0.931 5.100 4.170 -0.001 0.000 0.298 171 I C -0.756 175.193 176.117 -0.279 0.000 0.998 171 I CA -0.809 60.432 61.300 -0.098 0.000 1.137 171 I CB 1.885 39.857 38.000 -0.048 0.000 1.310 171 I HN 0.692 nan 8.210 nan 0.000 0.445 172 A N 5.901 128.462 122.820 -0.431 0.000 2.363 172 A HA 0.733 5.053 4.320 -0.001 0.000 0.296 172 A C -2.659 174.692 177.584 -0.389 0.000 1.237 172 A CA -1.541 50.066 52.037 -0.717 0.000 0.773 172 A CB 0.632 18.796 19.000 -1.393 0.000 1.153 172 A HN 0.598 nan 8.150 nan 0.000 0.473 173 P HA 0.129 nan 4.420 nan 0.000 0.231 173 P C 1.084 178.392 177.300 0.013 0.000 1.811 173 P CA 0.077 63.097 63.100 -0.133 0.000 1.051 173 P CB -0.018 31.577 31.700 -0.175 0.000 1.951 174 T N -2.773 111.771 114.554 -0.017 0.000 3.055 174 T HA -0.026 4.324 4.350 -0.001 0.000 0.265 174 T C 1.910 176.708 174.700 0.164 0.000 1.111 174 T CA 1.062 63.212 62.100 0.084 0.000 1.118 174 T CB -0.653 68.247 68.868 0.053 0.000 0.909 174 T HN 0.233 nan 8.240 nan 0.000 0.501 175 G N 0.971 109.831 108.800 0.100 0.000 2.813 175 G HA2 0.464 4.423 3.960 -0.001 0.000 0.209 175 G HA3 0.464 4.423 3.960 -0.001 0.000 0.209 175 G C 0.655 175.607 174.900 0.088 0.000 1.150 175 G CA 0.064 45.217 45.100 0.088 0.000 0.785 175 G HN 0.826 nan 8.290 nan 0.000 0.535 176 A N 0.082 122.953 122.820 0.085 0.000 2.366 176 A HA 0.547 4.866 4.320 -0.001 0.000 0.249 176 A C 1.307 178.923 177.584 0.054 0.000 1.084 176 A CA -0.166 51.847 52.037 -0.040 0.000 0.794 176 A CB 0.657 19.485 19.000 -0.287 0.000 1.034 176 A HN 0.080 nan 8.150 nan 0.000 0.491 177 K N -0.170 120.202 120.400 -0.046 0.000 2.352 177 K HA 0.091 4.411 4.320 -0.001 0.000 0.194 177 K C 0.545 177.136 176.600 -0.015 0.000 1.038 177 K CA 1.268 57.584 56.287 0.048 0.000 1.023 177 K CB 0.121 32.640 32.500 0.032 0.000 0.840 177 K HN 0.937 nan 8.250 nan 0.000 0.519 178 T N -3.629 110.743 114.554 -0.303 0.000 2.883 178 T HA 0.321 4.671 4.350 -0.001 0.000 0.296 178 T C 0.692 174.886 174.700 -0.843 0.000 1.117 178 T CA -0.832 61.068 62.100 -0.334 0.000 1.006 178 T CB 0.953 69.736 68.868 -0.142 0.000 1.191 178 T HN -0.077 nan 8.240 nan 0.000 0.508 179 F N 1.685 121.259 119.950 -0.626 0.000 2.126 179 F HA 0.068 4.594 4.527 -0.001 0.000 0.299 179 F C 2.615 178.202 175.800 -0.355 0.000 1.096 179 F CA 2.147 59.841 58.000 -0.511 0.000 1.255 179 F CB -0.805 38.138 39.000 -0.095 0.000 0.997 179 F HN 0.806 nan 8.300 nan 0.000 0.479 180 A N -0.122 122.609 122.820 -0.148 0.000 1.917 180 A HA -0.296 4.024 4.320 -0.001 0.000 0.219 180 A C 2.268 179.677 177.584 -0.293 0.000 1.182 180 A CA 2.029 53.970 52.037 -0.160 0.000 0.633 180 A CB -1.109 17.860 19.000 -0.052 0.000 0.819 180 A HN 0.595 nan 8.150 nan 0.000 0.448 181 E N -0.235 119.772 120.200 -0.322 0.000 2.077 181 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 181 E C 2.203 178.559 176.600 -0.406 0.000 0.989 181 E CA 1.006 57.221 56.400 -0.308 0.000 0.800 181 E CB -0.273 29.269 29.700 -0.263 0.000 0.746 181 E HN 0.526 nan 8.360 nan 0.000 0.452 182 A N 1.226 123.689 122.820 -0.595 0.000 1.883 182 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 182 A C 2.142 179.417 177.584 -0.515 0.000 1.186 182 A CA 1.419 53.113 52.037 -0.572 0.000 0.624 182 A CB -0.706 17.864 19.000 -0.718 0.000 0.822 182 A HN 0.378 nan 8.150 nan 0.000 0.444 183 L N -0.163 120.670 121.223 -0.649 0.000 2.056 183 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 183 L C 2.469 179.174 176.870 -0.275 0.000 1.078 183 L CA 2.341 56.896 54.840 -0.476 0.000 0.749 183 L CB -0.745 41.015 42.059 -0.497 0.000 0.901 183 L HN 0.529 nan 8.230 nan 0.000 0.433 184 R N 0.220 120.574 120.500 -0.243 0.000 2.082 184 R HA -0.190 4.149 4.340 -0.001 0.000 0.234 184 R C 2.425 178.642 176.300 -0.137 0.000 1.136 184 R CA 2.477 58.492 56.100 -0.142 0.000 0.935 184 R CB -0.617 29.613 30.300 -0.117 0.000 0.842 184 R HN 0.611 nan 8.270 nan 0.000 0.430 185 I N -1.782 118.635 120.570 -0.255 0.000 2.315 185 I HA 0.019 4.188 4.170 -0.001 0.000 0.248 185 I C 2.159 178.125 176.117 -0.253 0.000 1.117 185 I CA 1.777 62.829 61.300 -0.413 0.000 1.404 185 I CB -0.995 36.456 38.000 -0.915 0.000 1.071 185 I HN 0.231 nan 8.210 nan 0.000 0.419 186 G N 1.695 110.360 108.800 -0.226 0.000 2.440 186 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.218 186 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.218 186 G C 1.826 176.681 174.900 -0.075 0.000 1.154 186 G CA 1.446 46.459 45.100 -0.145 0.000 0.767 186 G HN 0.613 nan 8.290 nan 0.000 0.552 187 S N 0.568 116.216 115.700 -0.087 0.000 2.382 187 S HA -0.073 4.397 4.470 -0.001 0.000 0.228 187 S C 2.004 176.629 174.600 0.041 0.000 1.027 187 S CA 1.709 59.867 58.200 -0.070 0.000 0.991 187 S CB -0.332 62.854 63.200 -0.024 0.000 0.823 187 S HN 0.587 nan 8.310 nan 0.000 0.469 188 E N 0.847 121.118 120.200 0.119 0.000 2.072 188 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 188 E C 2.190 178.892 176.600 0.171 0.000 0.985 188 E CA 1.248 57.773 56.400 0.208 0.000 0.801 188 E CB -0.373 29.473 29.700 0.243 0.000 0.750 188 E HN 0.424 nan 8.360 nan 0.000 0.452 189 V N 0.921 120.921 119.914 0.143 0.000 2.295 189 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 189 V C 2.086 178.218 176.094 0.063 0.000 1.049 189 V CA 2.032 64.395 62.300 0.105 0.000 1.024 189 V CB -0.672 31.203 31.823 0.087 0.000 0.648 189 V HN 0.314 nan 8.190 nan 0.000 0.447 190 Y N 1.124 121.371 120.300 -0.089 0.000 2.114 190 Y HA -0.358 4.191 4.550 -0.001 0.000 0.282 190 Y C 2.587 178.404 175.900 -0.139 0.000 1.165 190 Y CA 2.450 60.457 58.100 -0.155 0.000 1.148 190 Y CB -0.523 37.779 38.460 -0.263 0.000 0.972 190 Y HN 0.425 nan 8.280 nan 0.000 0.504 191 H N -0.817 118.309 119.070 0.094 0.000 2.389 191 H HA -0.135 4.421 4.556 -0.001 0.000 0.299 191 H C 2.148 177.440 175.328 -0.060 0.000 1.081 191 H CA 1.311 57.358 56.048 -0.001 0.000 1.345 191 H CB -0.173 29.638 29.762 0.081 0.000 1.393 191 H HN 0.394 nan 8.280 nan 0.000 0.520 192 N N 0.559 119.309 118.700 0.084 0.000 2.166 192 N HA -0.143 4.597 4.740 -0.001 0.000 0.186 192 N C 1.948 177.443 175.510 -0.024 0.000 1.019 192 N CA 0.896 53.964 53.050 0.030 0.000 0.856 192 N CB -0.104 38.403 38.487 0.034 0.000 0.993 192 N HN 0.246 nan 8.380 nan 0.000 0.426 193 L N 2.043 123.220 121.223 -0.076 0.000 2.056 193 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 193 L C 2.248 179.030 176.870 -0.146 0.000 1.078 193 L CA 1.533 56.306 54.840 -0.111 0.000 0.749 193 L CB -0.213 41.756 42.059 -0.150 0.000 0.901 193 L HN -0.068 nan 8.230 nan 0.000 0.433 194 K N -0.198 120.055 120.400 -0.245 0.000 2.032 194 K HA -0.164 4.156 4.320 -0.001 0.000 0.209 194 K C 2.310 178.867 176.600 -0.072 0.000 1.048 194 K CA 1.787 57.950 56.287 -0.206 0.000 0.927 194 K CB -0.510 31.839 32.500 -0.253 0.000 0.712 194 K HN 0.627 nan 8.250 nan 0.000 0.441 195 S N 1.245 116.923 115.700 -0.036 0.000 2.368 195 S HA -0.095 4.374 4.470 -0.001 0.000 0.224 195 S C 2.256 176.854 174.600 -0.002 0.000 1.029 195 S CA 0.829 59.025 58.200 -0.008 0.000 0.988 195 S CB -0.659 62.543 63.200 0.003 0.000 0.838 195 S HN 0.187 nan 8.310 nan 0.000 0.462 196 L N 1.287 122.508 121.223 -0.003 0.000 2.083 196 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 196 L C 3.010 179.913 176.870 0.054 0.000 1.083 196 L CA 1.632 56.479 54.840 0.012 0.000 0.752 196 L CB -1.247 40.818 42.059 0.010 0.000 0.899 196 L HN 0.378 nan 8.230 nan 0.000 0.433 197 T N -0.511 114.084 114.554 0.069 0.000 2.708 197 T HA -0.193 4.156 4.350 -0.001 0.000 0.266 197 T C 1.903 176.709 174.700 0.177 0.000 1.037 197 T CA 1.302 63.505 62.100 0.171 0.000 1.146 197 T CB -0.079 68.801 68.868 0.021 0.000 0.865 197 T HN 0.284 nan 8.240 nan 0.000 0.435 198 K N 1.069 121.511 120.400 0.070 0.000 2.148 198 K HA -0.029 4.291 4.320 -0.001 0.000 0.204 198 K C 2.884 179.506 176.600 0.036 0.000 1.050 198 K CA 1.411 57.730 56.287 0.053 0.000 0.942 198 K CB -0.192 32.322 32.500 0.024 0.000 0.724 198 K HN 0.344 nan 8.250 nan 0.000 0.446 199 K N 1.638 122.048 120.400 0.016 0.000 2.057 199 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 199 K C 1.990 178.553 176.600 -0.061 0.000 1.050 199 K CA 1.431 57.707 56.287 -0.018 0.000 0.935 199 K CB -0.451 32.035 32.500 -0.023 0.000 0.715 199 K HN 0.189 nan 8.250 nan 0.000 0.439 200 R N -1.870 118.572 120.500 -0.097 0.000 2.127 200 R HA 0.120 4.459 4.340 -0.001 0.000 0.217 200 R C 1.429 177.446 176.300 -0.471 0.000 1.074 200 R CA 1.295 57.196 56.100 -0.331 0.000 0.991 200 R CB 0.104 30.101 30.300 -0.505 0.000 0.895 200 R HN 0.632 nan 8.270 nan 0.000 0.450 201 Y N -0.827 119.455 120.300 -0.030 0.000 2.453 201 Y HA 0.365 4.914 4.550 -0.001 0.000 0.247 201 Y C 0.806 176.693 175.900 -0.021 0.000 1.124 201 Y CA 0.147 58.231 58.100 -0.027 0.000 1.243 201 Y CB 1.514 39.954 38.460 -0.033 0.000 1.213 201 Y HN 0.141 nan 8.280 nan 0.000 0.523 202 G N 0.280 109.136 108.800 0.093 0.000 2.619 202 G HA2 0.072 4.031 3.960 -0.001 0.000 0.686 202 G HA3 0.072 4.031 3.960 -0.001 0.000 0.686 202 G C 0.683 175.614 174.900 0.051 0.000 1.256 202 G CA -0.489 44.643 45.100 0.053 0.000 0.826 202 G HN 0.395 nan 8.290 nan 0.000 0.619 203 A N 0.348 123.187 122.820 0.031 0.000 1.927 203 A HA 0.010 4.329 4.320 -0.001 0.000 0.220 203 A C 2.901 180.501 177.584 0.026 0.000 1.185 203 A CA 3.641 55.693 52.037 0.025 0.000 0.639 203 A CB -0.933 18.077 19.000 0.018 0.000 0.820 203 A HN 2.490 nan 8.150 nan 0.000 0.451 204 S N -0.174 115.543 115.700 0.027 0.000 2.423 204 S HA 0.126 4.596 4.470 -0.001 0.000 0.231 204 S C 1.877 176.489 174.600 0.020 0.000 1.014 204 S CA 1.183 59.397 58.200 0.023 0.000 0.965 204 S CB -0.533 62.680 63.200 0.022 0.000 0.785 204 S HN 0.994 nan 8.310 nan 0.000 0.495 205 A N 1.027 123.864 122.820 0.028 0.000 2.168 205 A HA 0.387 4.707 4.320 -0.001 0.000 0.215 205 A C 2.064 179.641 177.584 -0.011 0.000 1.152 205 A CA 0.884 52.925 52.037 0.006 0.000 0.716 205 A CB -1.097 17.925 19.000 0.037 0.000 0.794 205 A HN 0.662 nan 8.150 nan 0.000 0.465 206 G N -0.477 108.325 108.800 0.005 0.000 2.985 206 G HA2 0.035 3.995 3.960 -0.001 0.000 0.209 206 G HA3 0.035 3.995 3.960 -0.001 0.000 0.209 206 G C 0.335 175.243 174.900 0.014 0.000 1.165 206 G CA -0.426 44.672 45.100 -0.004 0.000 0.776 206 G HN 0.391 nan 8.290 nan 0.000 0.541 207 N N 0.661 119.371 118.700 0.018 0.000 2.453 207 N HA 0.259 4.998 4.740 -0.001 0.000 0.253 207 N C 0.303 175.833 175.510 0.033 0.000 1.252 207 N CA -0.024 53.044 53.050 0.029 0.000 0.917 207 N CB 1.970 40.471 38.487 0.024 0.000 1.117 207 N HN 0.107 nan 8.380 nan 0.000 0.442 208 V N -1.629 118.314 119.914 0.049 0.000 2.732 208 V HA 0.857 4.977 4.120 -0.001 0.000 0.310 208 V C 0.906 177.024 176.094 0.040 0.000 1.053 208 V CA -0.844 61.493 62.300 0.062 0.000 0.957 208 V CB 1.139 33.022 31.823 0.100 0.000 1.018 208 V HN 0.589 nan 8.190 nan 0.000 0.452 209 G N 1.162 109.983 108.800 0.035 0.000 2.535 209 G HA2 0.284 4.244 3.960 -0.001 0.000 0.282 209 G HA3 0.284 4.244 3.960 -0.001 0.000 0.282 209 G C 0.220 175.112 174.900 -0.013 0.000 1.350 209 G CA 0.068 45.171 45.100 0.004 0.000 1.039 209 G HN 0.780 nan 8.290 nan 0.000 0.509 210 D N -0.127 120.235 120.400 -0.062 0.000 2.182 210 D HA -0.087 4.553 4.640 -0.001 0.000 0.201 210 D C 1.945 178.213 176.300 -0.053 0.000 0.986 210 D CA 1.389 55.348 54.000 -0.069 0.000 0.847 210 D CB 0.091 40.816 40.800 -0.124 0.000 0.942 210 D HN 0.691 nan 8.370 nan 0.000 0.467 211 E N -1.114 119.060 120.200 -0.043 0.000 2.465 211 E HA 0.408 4.758 4.350 -0.001 0.000 0.195 211 E C 1.179 177.813 176.600 0.056 0.000 1.028 211 E CA 0.311 56.722 56.400 0.018 0.000 0.899 211 E CB 0.670 30.417 29.700 0.079 0.000 1.032 211 E HN 0.140 nan 8.360 nan 0.000 0.468 212 G N 0.665 109.494 108.800 0.048 0.000 2.175 212 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.244 212 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.244 212 G C 0.539 175.539 174.900 0.165 0.000 0.982 212 G CA -0.355 44.787 45.100 0.070 0.000 0.641 212 G HN 0.565 nan 8.290 nan 0.000 0.527 213 G N -0.614 108.279 108.800 0.155 0.000 2.504 213 G HA2 0.721 4.681 3.960 -0.001 0.000 0.288 213 G HA3 0.721 4.681 3.960 -0.001 0.000 0.288 213 G C 0.582 175.555 174.900 0.123 0.000 1.182 213 G CA 0.277 45.499 45.100 0.202 0.000 0.894 213 G HN 1.527 nan 8.290 nan 0.000 0.521 214 V N -1.747 118.205 119.914 0.063 0.000 3.083 214 V HA 0.762 4.881 4.120 -0.001 0.000 0.306 214 V C 0.543 176.625 176.094 -0.020 0.000 1.077 214 V CA -0.298 61.997 62.300 -0.008 0.000 1.073 214 V CB 1.446 33.222 31.823 -0.080 0.000 1.081 214 V HN 1.407 nan 8.190 nan 0.000 0.474 215 A N 3.173 125.967 122.820 -0.044 0.000 3.370 215 A HA 0.655 4.975 4.320 -0.001 0.000 0.295 215 A C -2.167 175.348 177.584 -0.115 0.000 1.030 215 A CA -1.097 50.909 52.037 -0.052 0.000 0.883 215 A CB -0.168 18.840 19.000 0.013 0.000 1.191 215 A HN 0.817 nan 8.150 nan 0.000 0.507 216 P HA 0.059 nan 4.420 nan 0.000 0.274 216 P C -0.268 176.848 177.300 -0.306 0.000 1.237 216 P CA -0.444 62.446 63.100 -0.349 0.000 0.793 216 P CB 0.661 31.886 31.700 -0.793 0.000 0.977 217 N N 1.878 120.458 118.700 -0.199 0.000 2.670 217 N HA 0.049 4.788 4.740 -0.001 0.000 0.296 217 N C -0.353 175.101 175.510 -0.094 0.000 1.216 217 N CA 0.104 53.098 53.050 -0.093 0.000 1.123 217 N CB -0.759 37.728 38.487 -0.000 0.000 1.459 217 N HN 0.342 nan 8.380 nan 0.000 0.509 218 I N 2.183 122.659 120.570 -0.156 0.000 2.396 218 I HA 0.037 4.207 4.170 -0.001 0.000 0.292 218 I C 1.682 177.769 176.117 -0.050 0.000 0.999 218 I CA -0.531 60.700 61.300 -0.114 0.000 1.310 218 I CB 1.773 39.645 38.000 -0.215 0.000 1.404 218 I HN 0.265 nan 8.210 nan 0.000 0.496 219 Q N 2.903 122.698 119.800 -0.008 0.000 2.062 219 Q HA -0.022 4.317 4.340 -0.001 0.000 0.196 219 Q C 0.578 176.568 176.000 -0.017 0.000 0.967 219 Q CA 1.241 57.039 55.803 -0.008 0.000 0.832 219 Q CB 0.367 29.112 28.738 0.011 0.000 0.899 219 Q HN 0.847 nan 8.270 nan 0.000 0.442 220 T N -5.102 109.440 114.554 -0.020 0.000 2.906 220 T HA 0.630 4.980 4.350 -0.001 0.000 0.295 220 T C 0.721 175.403 174.700 -0.029 0.000 1.075 220 T CA -0.200 61.893 62.100 -0.012 0.000 1.005 220 T CB 1.643 70.514 68.868 0.005 0.000 1.136 220 T HN 0.021 nan 8.240 nan 0.000 0.498 221 A N 0.742 123.576 122.820 0.022 0.000 1.940 221 A HA -0.057 4.263 4.320 -0.001 0.000 0.219 221 A C 1.952 179.505 177.584 -0.052 0.000 1.176 221 A CA 1.946 54.021 52.037 0.063 0.000 0.631 221 A CB -1.046 18.046 19.000 0.154 0.000 0.814 221 A HN 0.917 nan 8.150 nan 0.000 0.446 222 E N -0.377 119.815 120.200 -0.013 0.000 2.107 222 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 222 E C 1.925 178.502 176.600 -0.038 0.000 0.982 222 E CA 1.145 57.547 56.400 0.002 0.000 0.809 222 E CB -0.215 29.559 29.700 0.123 0.000 0.756 222 E HN 0.817 nan 8.360 nan 0.000 0.459 223 E N 0.471 120.647 120.200 -0.040 0.000 2.077 223 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 223 E C 1.957 178.484 176.600 -0.121 0.000 0.989 223 E CA 1.105 57.483 56.400 -0.036 0.000 0.800 223 E CB -0.088 29.610 29.700 -0.003 0.000 0.746 223 E HN 0.254 nan 8.360 nan 0.000 0.452 224 A N 0.974 123.635 122.820 -0.266 0.000 1.877 224 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 224 A C 2.208 179.533 177.584 -0.431 0.000 1.186 224 A CA 1.195 52.935 52.037 -0.496 0.000 0.620 224 A CB -0.677 17.696 19.000 -1.045 0.000 0.822 224 A HN 0.305 nan 8.150 nan 0.000 0.443 225 L N -0.496 120.479 121.223 -0.415 0.000 2.093 225 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 225 L C 1.978 178.718 176.870 -0.216 0.000 1.085 225 L CA 1.241 55.816 54.840 -0.441 0.000 0.755 225 L CB -0.536 40.880 42.059 -1.073 0.000 0.904 225 L HN 0.291 nan 8.230 nan 0.000 0.435 226 D N -0.116 120.237 120.400 -0.078 0.000 2.144 226 D HA -0.173 4.467 4.640 -0.001 0.000 0.199 226 D C 2.056 178.374 176.300 0.030 0.000 0.984 226 D CA 0.991 55.041 54.000 0.083 0.000 0.834 226 D CB -0.090 40.768 40.800 0.096 0.000 0.955 226 D HN 0.135 nan 8.370 nan 0.000 0.465 227 L N 0.805 122.014 121.223 -0.023 0.000 2.046 227 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 227 L C 2.084 178.941 176.870 -0.021 0.000 1.077 227 L CA 1.348 56.179 54.840 -0.015 0.000 0.747 227 L CB -0.503 41.539 42.059 -0.029 0.000 0.896 227 L HN -0.024 nan 8.230 nan 0.000 0.432 228 I N -1.635 118.906 120.570 -0.047 0.000 2.226 228 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 228 I C 2.349 178.483 176.117 0.027 0.000 1.100 228 I CA 1.165 62.456 61.300 -0.015 0.000 1.374 228 I CB -0.402 37.590 38.000 -0.013 0.000 1.057 228 I HN 0.079 nan 8.210 nan 0.000 0.413 229 V N 0.872 120.819 119.914 0.055 0.000 2.287 229 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 229 V C 2.086 178.212 176.094 0.054 0.000 1.053 229 V CA 2.066 64.418 62.300 0.086 0.000 1.027 229 V CB -0.692 31.221 31.823 0.149 0.000 0.646 229 V HN 0.410 nan 8.190 nan 0.000 0.447 230 D N 0.424 120.849 120.400 0.041 0.000 2.123 230 D HA -0.150 4.490 4.640 -0.001 0.000 0.196 230 D C 2.210 178.520 176.300 0.016 0.000 0.992 230 D CA 1.711 55.726 54.000 0.025 0.000 0.833 230 D CB -0.371 40.441 40.800 0.019 0.000 0.954 230 D HN 0.462 nan 8.370 nan 0.000 0.455 231 A N 0.699 123.528 122.820 0.015 0.000 1.873 231 A HA -0.123 4.197 4.320 -0.001 0.000 0.215 231 A C 2.402 180.003 177.584 0.027 0.000 1.186 231 A CA 0.872 52.917 52.037 0.013 0.000 0.616 231 A CB -0.726 18.275 19.000 0.001 0.000 0.823 231 A HN 0.183 nan 8.150 nan 0.000 0.442 232 I N -0.429 120.165 120.570 0.040 0.000 2.163 232 I HA -0.302 3.867 4.170 -0.001 0.000 0.243 232 I C 2.589 178.724 176.117 0.030 0.000 1.085 232 I CA 1.986 63.322 61.300 0.059 0.000 1.347 232 I CB -0.276 37.764 38.000 0.065 0.000 1.044 232 I HN 0.382 nan 8.210 nan 0.000 0.408 233 K N 1.236 121.647 120.400 0.018 0.000 2.026 233 K HA -0.201 4.119 4.320 -0.001 0.000 0.208 233 K C 2.236 178.817 176.600 -0.031 0.000 1.048 233 K CA 1.621 57.905 56.287 -0.004 0.000 0.929 233 K CB -0.156 32.347 32.500 0.006 0.000 0.713 233 K HN 0.295 nan 8.250 nan 0.000 0.439 234 A N 0.946 123.753 122.820 -0.021 0.000 1.933 234 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 234 A C 2.241 179.791 177.584 -0.057 0.000 1.175 234 A CA 1.882 53.902 52.037 -0.030 0.000 0.628 234 A CB -0.659 18.333 19.000 -0.013 0.000 0.814 234 A HN 0.494 nan 8.150 nan 0.000 0.444 235 A N -1.923 120.861 122.820 -0.060 0.000 2.066 235 A HA 0.359 4.678 4.320 -0.001 0.000 0.218 235 A C 1.906 179.246 177.584 -0.406 0.000 1.157 235 A CA 1.475 53.441 52.037 -0.118 0.000 0.670 235 A CB -0.852 18.172 19.000 0.040 0.000 0.804 235 A HN 1.958 nan 8.150 nan 0.000 0.453 236 G N -2.064 106.538 108.800 -0.331 0.000 2.130 236 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.216 236 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.216 236 G C 0.211 174.882 174.900 -0.381 0.000 0.999 236 G CA 0.354 45.240 45.100 -0.357 0.000 0.686 236 G HN 0.638 nan 8.290 nan 0.000 0.515 237 H N 0.099 119.169 119.070 0.001 0.000 2.581 237 H HA 0.340 4.895 4.556 -0.001 0.000 0.275 237 H C 1.132 176.461 175.328 0.002 0.000 1.126 237 H CA 0.221 56.267 56.048 -0.003 0.000 1.097 237 H CB -0.258 29.497 29.762 -0.011 0.000 1.626 237 H HN 0.757 nan 8.280 nan 0.000 0.565 238 D N 0.250 120.695 120.400 0.075 0.000 2.533 238 D HA 0.300 4.940 4.640 -0.001 0.000 0.236 238 D C 1.543 177.878 176.300 0.058 0.000 1.137 238 D CA 0.956 54.990 54.000 0.058 0.000 0.867 238 D CB -0.024 40.796 40.800 0.033 0.000 1.170 238 D HN 0.420 nan 8.370 nan 0.000 0.474 239 G N 1.031 109.863 108.800 0.054 0.000 2.241 239 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.244 239 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.244 239 G C 1.278 176.208 174.900 0.049 0.000 0.998 239 G CA 0.758 45.886 45.100 0.048 0.000 0.621 239 G HN 0.633 nan 8.290 nan 0.000 0.519 240 K N -0.237 120.196 120.400 0.055 0.000 2.360 240 K HA 0.391 4.710 4.320 -0.001 0.000 0.196 240 K C 0.590 177.192 176.600 0.003 0.000 1.049 240 K CA 0.252 56.560 56.287 0.035 0.000 1.049 240 K CB 1.025 33.545 32.500 0.034 0.000 0.881 240 K HN 0.424 nan 8.250 nan 0.000 0.542 241 I N 2.443 123.019 120.570 0.010 0.000 2.389 241 I HA 0.277 4.447 4.170 -0.001 0.000 0.288 241 I C 0.174 176.277 176.117 -0.022 0.000 0.999 241 I CA -0.813 60.471 61.300 -0.027 0.000 1.129 241 I CB 1.418 39.416 38.000 -0.004 0.000 1.288 241 I HN -0.254 nan 8.210 nan 0.000 0.444 242 K N 5.889 126.243 120.400 -0.077 0.000 2.245 242 K HA 0.710 5.030 4.320 -0.001 0.000 0.234 242 K C -0.487 176.064 176.600 -0.083 0.000 1.021 242 K CA -0.839 55.414 56.287 -0.058 0.000 0.898 242 K CB 2.252 34.713 32.500 -0.065 0.000 1.163 242 K HN 0.436 nan 8.250 nan 0.000 0.459 243 I N 0.106 120.666 120.570 -0.016 0.000 2.509 243 I HA 0.391 4.560 4.170 -0.001 0.000 0.293 243 I C 0.183 176.333 176.117 0.055 0.000 1.020 243 I CA -0.756 60.556 61.300 0.020 0.000 1.088 243 I CB 2.280 40.325 38.000 0.075 0.000 1.267 243 I HN 0.561 nan 8.210 nan 0.000 0.430 244 G N 6.222 115.079 108.800 0.094 0.000 2.482 244 G HA2 0.787 4.746 3.960 -0.001 0.000 0.317 244 G HA3 0.787 4.746 3.960 -0.001 0.000 0.317 244 G C -1.176 173.722 174.900 -0.002 0.000 1.241 244 G CA -0.519 44.669 45.100 0.146 0.000 0.967 244 G HN 0.399 nan 8.290 nan 0.000 0.482 245 L N 0.964 122.116 121.223 -0.118 0.000 2.342 245 L HA 0.487 4.827 4.340 -0.001 0.000 0.271 245 L C -1.099 175.619 176.870 -0.254 0.000 1.008 245 L CA -1.024 53.638 54.840 -0.297 0.000 0.818 245 L CB 2.489 44.313 42.059 -0.391 0.000 1.296 245 L HN 0.417 nan 8.230 nan 0.000 0.427 246 D N 0.385 120.623 120.400 -0.270 0.000 2.440 246 D HA 0.270 4.909 4.640 -0.001 0.000 0.239 246 D C 0.358 176.526 176.300 -0.220 0.000 1.084 246 D CA -0.462 53.419 54.000 -0.198 0.000 0.843 246 D CB 1.623 42.369 40.800 -0.091 0.000 1.097 246 D HN 0.487 nan 8.370 nan 0.000 0.531 247 C N 3.240 122.393 119.300 -0.246 0.000 2.450 247 C HA 0.281 4.741 4.460 -0.001 0.000 0.279 247 C C 1.616 176.549 174.990 -0.094 0.000 1.335 247 C CA 0.482 59.406 59.018 -0.155 0.000 1.749 247 C CB -1.326 26.270 27.740 -0.240 0.000 1.963 247 C HN 0.907 nan 8.230 nan 0.000 0.501 248 A N 1.364 124.083 122.820 -0.168 0.000 2.511 248 A HA -0.217 4.102 4.320 -0.001 0.000 0.297 248 A C 1.571 178.915 177.584 -0.400 0.000 1.476 248 A CA 0.931 52.856 52.037 -0.186 0.000 0.757 248 A CB -1.725 17.218 19.000 -0.096 0.000 1.072 248 A HN 1.047 nan 8.150 nan 0.000 0.413 249 S N -0.903 114.456 115.700 -0.569 0.000 2.481 249 S HA -0.056 4.414 4.470 -0.001 0.000 0.231 249 S C 1.710 175.757 174.600 -0.923 0.000 0.996 249 S CA 1.275 58.738 58.200 -1.228 0.000 0.942 249 S CB -0.321 62.381 63.200 -0.830 0.000 0.768 249 S HN 0.997 nan 8.310 nan 0.000 0.520 250 S N 2.054 117.477 115.700 -0.463 0.000 2.419 250 S HA -0.085 4.385 4.470 -0.001 0.000 0.235 250 S C 1.743 176.148 174.600 -0.325 0.000 1.019 250 S CA 1.224 59.252 58.200 -0.287 0.000 0.982 250 S CB -0.371 62.727 63.200 -0.170 0.000 0.789 250 S HN 0.548 nan 8.310 nan 0.000 0.490 251 E N 0.938 120.860 120.200 -0.463 0.000 2.265 251 E HA -0.084 4.265 4.350 -0.001 0.000 0.196 251 E C 0.960 177.157 176.600 -0.670 0.000 0.996 251 E CA 0.717 56.835 56.400 -0.469 0.000 0.832 251 E CB -0.206 29.240 29.700 -0.425 0.000 0.756 251 E HN 0.860 nan 8.360 nan 0.000 0.491 252 F N -2.349 117.254 119.950 -0.577 0.000 2.791 252 F HA 0.361 4.888 4.527 -0.000 0.000 0.316 252 F C -0.136 175.474 175.800 -0.318 0.000 1.134 252 F CA -1.409 56.228 58.000 -0.605 0.000 1.222 252 F CB -0.441 38.120 39.000 -0.731 0.000 1.034 252 F HN -0.267 nan 8.300 nan 0.000 0.516 253 F N 3.500 123.185 119.950 -0.442 0.000 2.391 253 F HA 0.636 5.162 4.527 -0.001 0.000 0.359 253 F C -0.438 175.127 175.800 -0.393 0.000 1.122 253 F CA -0.770 56.895 58.000 -0.559 0.000 1.120 253 F CB 0.656 39.313 39.000 -0.572 0.000 1.142 253 F HN -0.036 nan 8.300 nan 0.000 0.483 254 K N 4.229 124.119 120.400 -0.849 0.000 2.507 254 K HA 0.421 4.741 4.320 -0.001 0.000 0.251 254 K C -0.241 176.053 176.600 -0.510 0.000 0.943 254 K CA 0.008 55.944 56.287 -0.584 0.000 0.794 254 K CB 1.598 33.813 32.500 -0.475 0.000 1.188 254 K HN 0.754 nan 8.250 nan 0.000 0.428 255 D N 1.781 121.943 120.400 -0.398 0.000 2.686 255 D HA -0.154 4.486 4.640 -0.001 0.000 0.235 255 D C 0.845 176.971 176.300 -0.291 0.000 1.160 255 D CA 1.475 55.339 54.000 -0.227 0.000 0.645 255 D CB -1.944 38.849 40.800 -0.013 0.000 1.039 255 D HN 1.075 nan 8.370 nan 0.000 0.423 256 G N -1.542 106.870 108.800 -0.647 0.000 2.179 256 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.260 256 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.260 256 G C 0.475 175.225 174.900 -0.251 0.000 0.977 256 G CA 1.189 46.074 45.100 -0.358 0.000 0.641 256 G HN 1.129 nan 8.290 nan 0.000 0.533 257 K N -1.153 118.984 120.400 -0.439 0.000 2.395 257 K HA 0.648 4.967 4.320 -0.001 0.000 0.245 257 K C -1.280 175.106 176.600 -0.356 0.000 1.017 257 K CA -0.944 55.274 56.287 -0.114 0.000 0.852 257 K CB 1.504 34.133 32.500 0.215 0.000 1.311 257 K HN 0.065 nan 8.250 nan 0.000 0.452 258 Y N 0.539 120.910 120.300 0.120 0.000 2.328 258 Y HA 0.130 4.680 4.550 -0.001 0.000 0.333 258 Y C -0.348 175.488 175.900 -0.107 0.000 0.958 258 Y CA -0.823 57.357 58.100 0.134 0.000 1.167 258 Y CB 1.298 39.946 38.460 0.312 0.000 1.151 258 Y HN 0.435 nan 8.280 nan 0.000 0.470 259 D N 4.090 124.331 120.400 -0.264 0.000 2.428 259 D HA 0.146 4.785 4.640 -0.001 0.000 0.221 259 D C 0.312 176.459 176.300 -0.256 0.000 1.123 259 D CA -0.124 53.545 54.000 -0.551 0.000 0.869 259 D CB 0.951 41.102 40.800 -1.081 0.000 1.032 259 D HN 0.483 nan 8.370 nan 0.000 0.506 260 L N 2.709 123.794 121.223 -0.230 0.000 2.610 260 L HA 0.064 4.404 4.340 -0.001 0.000 0.232 260 L C 0.726 177.529 176.870 -0.110 0.000 1.149 260 L CA 0.801 55.452 54.840 -0.315 0.000 0.872 260 L CB -0.492 41.417 42.059 -0.249 0.000 0.992 260 L HN 0.405 nan 8.230 nan 0.000 0.447 261 D N -1.119 119.276 120.400 -0.009 0.000 2.804 261 D HA 0.003 4.643 4.640 -0.001 0.000 0.308 261 D C 1.523 177.841 176.300 0.030 0.000 1.371 261 D CA -0.341 53.666 54.000 0.011 0.000 0.823 261 D CB 0.126 40.958 40.800 0.053 0.000 1.126 261 D HN 0.172 nan 8.370 nan 0.000 0.467 262 F N 0.132 120.032 119.950 -0.083 0.000 2.408 262 F HA 0.140 4.667 4.527 -0.000 0.000 0.300 262 F C 1.350 177.150 175.800 0.001 0.000 1.090 262 F CA 0.733 58.708 58.000 -0.043 0.000 1.427 262 F CB -0.171 38.813 39.000 -0.026 0.000 1.070 262 F HN -0.116 nan 8.300 nan 0.000 0.549 263 K N 0.336 120.317 120.400 -0.699 0.000 2.426 263 K HA -0.029 4.291 4.320 -0.001 0.000 0.193 263 K C 0.108 176.584 176.600 -0.207 0.000 1.028 263 K CA 0.144 56.117 56.287 -0.523 0.000 1.047 263 K CB -0.318 31.830 32.500 -0.587 0.000 0.821 263 K HN 0.212 nan 8.250 nan 0.000 0.513 264 N N 1.255 119.885 118.700 -0.117 0.000 2.422 264 N HA 0.095 4.834 4.740 -0.001 0.000 0.266 264 N C -2.220 173.303 175.510 0.022 0.000 1.007 264 N CA -2.160 50.870 53.050 -0.033 0.000 0.941 264 N CB 1.526 40.008 38.487 -0.008 0.000 1.115 264 N HN -0.251 nan 8.380 nan 0.000 0.492 265 P HA -0.028 nan 4.420 nan 0.000 0.218 265 P C -0.141 177.197 177.300 0.063 0.000 1.149 265 P CA 1.025 64.153 63.100 0.047 0.000 0.817 265 P CB 0.269 31.985 31.700 0.028 0.000 0.785 266 N N -1.067 117.663 118.700 0.049 0.000 2.322 266 N HA 0.030 4.769 4.740 -0.001 0.000 0.216 266 N C 0.130 175.682 175.510 0.070 0.000 1.144 266 N CA 0.167 53.245 53.050 0.047 0.000 0.830 266 N CB -0.486 38.017 38.487 0.026 0.000 1.034 266 N HN 0.005 nan 8.380 nan 0.000 0.484 267 S N 1.123 116.895 115.700 0.121 0.000 2.573 267 S HA -0.137 4.332 4.470 -0.001 0.000 0.297 267 S C 0.040 174.745 174.600 0.176 0.000 1.280 267 S CA -0.251 58.064 58.200 0.191 0.000 1.061 267 S CB 0.300 63.690 63.200 0.316 0.000 0.812 267 S HN 0.212 nan 8.310 nan 0.000 0.500 268 D N 3.838 124.322 120.400 0.139 0.000 2.383 268 D HA 0.302 4.941 4.640 -0.001 0.000 0.245 268 D C 1.194 177.422 176.300 -0.120 0.000 1.263 268 D CA 0.211 54.222 54.000 0.018 0.000 0.936 268 D CB 0.585 41.401 40.800 0.027 0.000 1.053 268 D HN 0.651 nan 8.370 nan 0.000 0.507 269 K N 2.072 122.195 120.400 -0.462 0.000 2.286 269 K HA -0.177 4.142 4.320 -0.001 0.000 0.203 269 K C 1.933 178.103 176.600 -0.717 0.000 1.045 269 K CA 1.793 57.334 56.287 -1.244 0.000 0.935 269 K CB -0.899 30.943 32.500 -1.097 0.000 0.737 269 K HN 0.562 nan 8.250 nan 0.000 0.460 270 S N -0.709 114.803 115.700 -0.314 0.000 2.461 270 S HA 0.047 4.517 4.470 -0.001 0.000 0.228 270 S C 2.150 176.734 174.600 -0.027 0.000 1.005 270 S CA 1.313 59.428 58.200 -0.142 0.000 0.942 270 S CB -0.053 63.093 63.200 -0.090 0.000 0.776 270 S HN 0.720 nan 8.310 nan 0.000 0.514 271 K N 0.001 120.419 120.400 0.031 0.000 2.404 271 K HA 0.281 4.600 4.320 -0.001 0.000 0.194 271 K C 0.046 176.824 176.600 0.295 0.000 1.023 271 K CA -0.318 56.052 56.287 0.138 0.000 1.094 271 K CB -0.667 31.907 32.500 0.124 0.000 0.841 271 K HN 0.558 nan 8.250 nan 0.000 0.523 272 W N 0.373 121.694 121.300 0.036 0.000 2.158 272 W HA 0.470 5.129 4.660 -0.001 0.000 0.339 272 W C 0.347 176.915 176.519 0.082 0.000 1.294 272 W CA -1.177 56.205 57.345 0.061 0.000 1.231 272 W CB -0.018 29.470 29.460 0.046 0.000 1.143 272 W HN 0.076 nan 8.180 nan 0.000 0.571 273 L N 2.775 124.199 121.223 0.335 0.000 2.325 273 L HA 0.415 4.754 4.340 -0.001 0.000 0.278 273 L C 0.981 178.054 176.870 0.338 0.000 1.023 273 L CA -0.950 54.046 54.840 0.260 0.000 0.811 273 L CB 1.381 43.540 42.059 0.167 0.000 1.249 273 L HN 0.429 nan 8.230 nan 0.000 0.431 274 T N -1.185 113.523 114.554 0.256 0.000 2.788 274 T HA 0.195 4.544 4.350 -0.001 0.000 0.287 274 T C 1.374 176.254 174.700 0.299 0.000 1.007 274 T CA -0.061 62.203 62.100 0.273 0.000 1.005 274 T CB 1.410 70.376 68.868 0.163 0.000 1.012 274 T HN 0.707 nan 8.240 nan 0.000 0.530 275 G N 1.340 110.324 108.800 0.306 0.000 2.553 275 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.218 275 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.218 275 G C -0.866 174.094 174.900 0.100 0.000 1.195 275 G CA 0.913 46.111 45.100 0.163 0.000 0.779 275 G HN 0.665 nan 8.290 nan 0.000 0.577 276 P HA -0.089 nan 4.420 nan 0.000 0.215 276 P C 1.939 179.327 177.300 0.147 0.000 1.153 276 P CA 1.435 64.604 63.100 0.116 0.000 0.853 276 P CB -0.085 31.619 31.700 0.007 0.000 0.788 277 Q N -1.219 118.643 119.800 0.104 0.000 2.119 277 Q HA -0.133 4.206 4.340 -0.001 0.000 0.201 277 Q C 2.075 178.071 176.000 -0.007 0.000 0.972 277 Q CA 0.910 56.755 55.803 0.071 0.000 0.847 277 Q CB -0.799 27.985 28.738 0.077 0.000 0.903 277 Q HN 0.166 nan 8.270 nan 0.000 0.433 278 L N 0.826 122.020 121.223 -0.049 0.000 2.056 278 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 278 L C 2.167 178.722 176.870 -0.526 0.000 1.078 278 L CA 1.933 56.563 54.840 -0.350 0.000 0.749 278 L CB -0.860 40.940 42.059 -0.430 0.000 0.901 278 L HN 0.123 nan 8.230 nan 0.000 0.433 279 A N -0.734 122.045 122.820 -0.068 0.000 1.908 279 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 279 A C 2.012 179.685 177.584 0.148 0.000 1.181 279 A CA 2.013 54.090 52.037 0.066 0.000 0.627 279 A CB -0.869 18.412 19.000 0.467 0.000 0.818 279 A HN 0.524 nan 8.150 nan 0.000 0.445 280 D N -0.449 120.061 120.400 0.184 0.000 2.144 280 D HA -0.121 4.519 4.640 -0.001 0.000 0.199 280 D C 1.886 178.250 176.300 0.107 0.000 0.984 280 D CA 1.027 55.157 54.000 0.218 0.000 0.834 280 D CB -0.370 40.521 40.800 0.152 0.000 0.955 280 D HN 0.467 nan 8.370 nan 0.000 0.465 281 L N -0.073 121.110 121.223 -0.067 0.000 1.989 281 L HA -0.273 4.066 4.340 -0.001 0.000 0.211 281 L C 2.238 179.087 176.870 -0.036 0.000 1.071 281 L CA 1.453 56.221 54.840 -0.120 0.000 0.749 281 L CB -0.292 41.584 42.059 -0.305 0.000 0.890 281 L HN 0.010 nan 8.230 nan 0.000 0.431 282 Y N -0.545 119.694 120.300 -0.101 0.000 2.181 282 Y HA -0.266 4.284 4.550 -0.001 0.000 0.288 282 Y C 2.820 178.732 175.900 0.020 0.000 1.146 282 Y CA 1.276 59.300 58.100 -0.128 0.000 1.164 282 Y CB -1.236 36.991 38.460 -0.389 0.000 0.982 282 Y HN 0.326 nan 8.280 nan 0.000 0.515 283 H N -0.875 118.381 119.070 0.311 0.000 2.387 283 H HA -0.104 4.451 4.556 -0.001 0.000 0.299 283 H C 2.307 177.727 175.328 0.154 0.000 1.099 283 H CA 1.534 57.721 56.048 0.231 0.000 1.315 283 H CB -0.281 29.598 29.762 0.196 0.000 1.380 283 H HN 0.266 nan 8.280 nan 0.000 0.513 284 S N 0.476 116.322 115.700 0.244 0.000 2.368 284 S HA -0.054 4.416 4.470 -0.001 0.000 0.224 284 S C 2.504 177.212 174.600 0.181 0.000 1.029 284 S CA 0.490 58.790 58.200 0.168 0.000 0.988 284 S CB -0.173 63.104 63.200 0.127 0.000 0.838 284 S HN 0.245 nan 8.310 nan 0.000 0.462 285 L N 0.897 122.256 121.223 0.227 0.000 2.017 285 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 285 L C 2.524 179.576 176.870 0.303 0.000 1.073 285 L CA 1.218 56.249 54.840 0.319 0.000 0.745 285 L CB -0.534 41.690 42.059 0.275 0.000 0.894 285 L HN 0.339 nan 8.230 nan 0.000 0.432 286 M N -0.843 118.893 119.600 0.227 0.000 2.213 286 M HA -0.186 4.294 4.480 -0.001 0.000 0.263 286 M C 2.202 178.583 176.300 0.135 0.000 1.062 286 M CA 1.388 56.797 55.300 0.183 0.000 1.105 286 M CB -0.285 32.419 32.600 0.173 0.000 1.385 286 M HN 0.088 nan 8.290 nan 0.000 0.417 287 K N 0.053 120.524 120.400 0.118 0.000 2.148 287 K HA -0.051 4.268 4.320 -0.001 0.000 0.204 287 K C 1.846 178.430 176.600 -0.028 0.000 1.050 287 K CA 1.043 57.360 56.287 0.050 0.000 0.942 287 K CB 0.035 32.564 32.500 0.048 0.000 0.724 287 K HN 0.259 nan 8.250 nan 0.000 0.446 288 R N -0.847 119.596 120.500 -0.096 0.000 2.308 288 R HA 0.137 4.477 4.340 -0.001 0.000 0.202 288 R C -0.046 175.867 176.300 -0.644 0.000 0.898 288 R CA 0.169 56.028 56.100 -0.403 0.000 1.046 288 R CB 0.414 30.367 30.300 -0.580 0.000 1.026 288 R HN 0.077 nan 8.270 nan 0.000 0.512 289 Y N 0.324 120.660 120.300 0.061 0.000 2.524 289 Y HA 0.335 4.884 4.550 -0.001 0.000 0.347 289 Y C -1.948 173.986 175.900 0.057 0.000 1.005 289 Y CA -2.912 55.225 58.100 0.060 0.000 1.025 289 Y CB 1.811 40.317 38.460 0.077 0.000 1.275 289 Y HN -0.146 nan 8.280 nan 0.000 0.460 290 P HA 0.146 nan 4.420 nan 0.000 0.232 290 P C -0.425 176.948 177.300 0.122 0.000 1.738 290 P CA 0.493 63.670 63.100 0.128 0.000 0.948 290 P CB -0.541 31.218 31.700 0.098 0.000 1.943 291 I N 1.273 121.927 120.570 0.139 0.000 2.416 291 I HA -0.002 4.167 4.170 -0.001 0.000 0.288 291 I C 1.698 177.876 176.117 0.101 0.000 1.051 291 I CA -0.168 61.198 61.300 0.109 0.000 1.375 291 I CB 1.441 39.503 38.000 0.103 0.000 1.407 291 I HN -0.021 nan 8.210 nan 0.000 0.516 292 V N 1.477 121.462 119.914 0.119 0.000 3.477 292 V HA 0.347 4.466 4.120 -0.001 0.000 0.297 292 V C 0.329 176.560 176.094 0.229 0.000 1.433 292 V CA -0.042 62.368 62.300 0.184 0.000 1.052 292 V CB 0.400 32.383 31.823 0.267 0.000 0.895 292 V HN 0.649 nan 8.190 nan 0.000 0.438 293 S N 0.054 115.847 115.700 0.154 0.000 2.562 293 S HA 0.772 5.241 4.470 -0.001 0.000 0.274 293 S C -1.362 173.232 174.600 -0.011 0.000 1.160 293 S CA -0.468 57.794 58.200 0.104 0.000 0.933 293 S CB 1.663 64.941 63.200 0.130 0.000 1.100 293 S HN 0.349 nan 8.310 nan 0.000 0.468 294 I N 3.369 123.897 120.570 -0.070 0.000 2.478 294 I HA 0.429 4.599 4.170 -0.001 0.000 0.287 294 I C -0.224 175.780 176.117 -0.189 0.000 1.042 294 I CA -0.505 60.680 61.300 -0.192 0.000 1.067 294 I CB 1.967 39.784 38.000 -0.304 0.000 1.233 294 I HN 0.631 nan 8.210 nan 0.000 0.431 295 E N 5.511 125.586 120.200 -0.209 0.000 2.204 295 E HA 0.169 4.518 4.350 -0.001 0.000 0.276 295 E C -0.766 175.714 176.600 -0.200 0.000 0.974 295 E CA -0.455 55.865 56.400 -0.134 0.000 0.815 295 E CB 0.949 30.590 29.700 -0.097 0.000 1.119 295 E HN 0.505 nan 8.360 nan 0.000 0.393 296 D N 3.971 124.334 120.400 -0.062 0.000 2.704 296 D HA -0.152 4.488 4.640 -0.001 0.000 0.232 296 D C -1.792 174.159 176.300 -0.581 0.000 1.183 296 D CA 0.446 54.368 54.000 -0.130 0.000 0.647 296 D CB -0.489 40.293 40.800 -0.030 0.000 1.013 296 D HN 0.461 nan 8.370 nan 0.000 0.415 297 P HA -0.136 nan 4.420 nan 0.000 0.219 297 P C 0.397 176.750 177.300 -1.578 0.000 1.146 297 P CA 1.194 63.520 63.100 -1.289 0.000 0.808 297 P CB 0.237 31.085 31.700 -1.419 0.000 0.779 298 F N -1.048 118.272 119.950 -1.050 0.000 2.664 298 F HA 0.624 5.150 4.527 -0.001 0.000 0.329 298 F C 0.641 176.273 175.800 -0.279 0.000 1.090 298 F CA -1.552 56.005 58.000 -0.739 0.000 0.978 298 F CB 0.282 38.784 39.000 -0.831 0.000 1.378 298 F HN -0.242 nan 8.300 nan 0.000 0.495 299 A N 0.184 123.043 122.820 0.065 0.000 2.346 299 A HA 0.269 4.589 4.320 -0.001 0.000 0.252 299 A C 1.240 178.801 177.584 -0.038 0.000 1.089 299 A CA -0.043 51.869 52.037 -0.209 0.000 0.797 299 A CB -0.025 18.332 19.000 -1.071 0.000 1.047 299 A HN 0.925 nan 8.150 nan 0.000 0.494 300 E N -0.055 120.058 120.200 -0.145 0.000 2.267 300 E HA -0.194 4.155 4.350 -0.001 0.000 0.197 300 E C -0.453 175.901 176.600 -0.409 0.000 0.998 300 E CA 1.607 57.884 56.400 -0.204 0.000 0.830 300 E CB -0.065 29.559 29.700 -0.127 0.000 0.751 300 E HN 0.642 nan 8.360 nan 0.000 0.491 301 D N 0.459 120.646 120.400 -0.355 0.000 2.527 301 D HA 0.016 4.655 4.640 -0.001 0.000 0.224 301 D C -0.358 175.747 176.300 -0.326 0.000 1.217 301 D CA -0.065 53.696 54.000 -0.398 0.000 0.819 301 D CB 0.318 41.075 40.800 -0.072 0.000 1.061 301 D HN 0.012 nan 8.370 nan 0.000 0.515 302 D N 0.027 120.269 120.400 -0.264 0.000 2.845 302 D HA 0.029 4.668 4.640 -0.001 0.000 0.235 302 D C 0.914 177.313 176.300 0.166 0.000 1.158 302 D CA -0.345 53.632 54.000 -0.039 0.000 0.990 302 D CB -0.378 40.331 40.800 -0.152 0.000 1.094 302 D HN 0.108 nan 8.370 nan 0.000 0.486 303 W N 0.937 122.320 121.300 0.139 0.000 2.342 303 W HA -0.171 4.489 4.660 -0.001 0.000 0.297 303 W C 2.537 179.163 176.519 0.178 0.000 1.213 303 W CA 1.467 58.881 57.345 0.116 0.000 1.251 303 W CB -0.322 29.150 29.460 0.019 0.000 1.136 303 W HN 0.372 nan 8.180 nan 0.000 0.526 304 E N 0.426 120.836 120.200 0.349 0.000 2.106 304 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 304 E C 1.951 178.651 176.600 0.168 0.000 0.984 304 E CA 1.687 58.229 56.400 0.236 0.000 0.806 304 E CB -1.128 28.671 29.700 0.166 0.000 0.750 304 E HN 0.296 nan 8.360 nan 0.000 0.458 305 A N -0.189 122.665 122.820 0.058 0.000 1.933 305 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 305 A C 2.190 179.510 177.584 -0.441 0.000 1.175 305 A CA 1.538 53.372 52.037 -0.339 0.000 0.628 305 A CB -0.802 17.855 19.000 -0.572 0.000 0.814 305 A HN 0.688 nan 8.150 nan 0.000 0.444 306 W N 0.304 121.524 121.300 -0.133 0.000 2.355 306 W HA -0.095 4.565 4.660 -0.001 0.000 0.309 306 W C 2.877 179.533 176.519 0.228 0.000 1.206 306 W CA 1.635 59.070 57.345 0.150 0.000 1.284 306 W CB -0.725 28.837 29.460 0.169 0.000 1.145 306 W HN 0.238 nan 8.180 nan 0.000 0.502 307 S N -1.478 114.492 115.700 0.450 0.000 2.382 307 S HA -0.264 4.206 4.470 -0.001 0.000 0.228 307 S C 1.698 176.495 174.600 0.328 0.000 1.027 307 S CA 1.522 59.941 58.200 0.365 0.000 0.991 307 S CB -0.743 62.630 63.200 0.289 0.000 0.823 307 S HN 0.396 nan 8.310 nan 0.000 0.469 308 H N -0.132 119.050 119.070 0.186 0.000 2.270 308 H HA -0.120 4.436 4.556 -0.001 0.000 0.299 308 H C 2.161 177.616 175.328 0.210 0.000 1.077 308 H CA 1.815 57.950 56.048 0.145 0.000 1.294 308 H CB -0.454 29.347 29.762 0.065 0.000 1.371 308 H HN 0.431 nan 8.280 nan 0.000 0.491 309 F N 0.941 120.837 119.950 -0.089 0.000 2.161 309 F HA -0.198 4.328 4.527 -0.001 0.000 0.300 309 F C 2.355 178.189 175.800 0.056 0.000 1.089 309 F CA 1.288 59.272 58.000 -0.027 0.000 1.282 309 F CB -0.932 38.209 39.000 0.234 0.000 1.010 309 F HN 0.156 nan 8.300 nan 0.000 0.485 310 F N 1.349 121.293 119.950 -0.009 0.000 2.269 310 F HA -0.146 4.381 4.527 -0.001 0.000 0.301 310 F C 2.140 177.856 175.800 -0.139 0.000 1.082 310 F CA 1.535 59.477 58.000 -0.095 0.000 1.360 310 F CB -0.513 38.533 39.000 0.077 0.000 1.041 310 F HN -0.107 nan 8.300 nan 0.000 0.512 311 K N -0.846 119.487 120.400 -0.112 0.000 2.103 311 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 311 K C 1.626 178.059 176.600 -0.278 0.000 1.048 311 K CA 1.902 58.095 56.287 -0.157 0.000 0.930 311 K CB -0.430 32.034 32.500 -0.060 0.000 0.716 311 K HN 0.431 nan 8.250 nan 0.000 0.444 312 T N -3.521 110.843 114.554 -0.318 0.000 3.040 312 T HA 0.364 4.713 4.350 -0.001 0.000 0.266 312 T C 1.715 176.244 174.700 -0.285 0.000 1.005 312 T CA 0.165 62.110 62.100 -0.257 0.000 0.906 312 T CB 0.643 69.408 68.868 -0.171 0.000 1.082 312 T HN 0.070 nan 8.240 nan 0.000 0.531 313 A N 2.096 124.558 122.820 -0.595 0.000 1.883 313 A HA 0.350 4.669 4.320 -0.001 0.000 0.217 313 A C 2.467 179.834 177.584 -0.362 0.000 1.186 313 A CA 1.750 53.343 52.037 -0.740 0.000 0.624 313 A CB -1.578 16.791 19.000 -1.052 0.000 0.822 313 A HN 1.562 nan 8.150 nan 0.000 0.444 314 G N -1.305 107.269 108.800 -0.376 0.000 2.168 314 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.263 314 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.263 314 G C 0.304 175.085 174.900 -0.198 0.000 0.977 314 G CA 0.960 45.909 45.100 -0.252 0.000 0.659 314 G HN 1.617 nan 8.290 nan 0.000 0.533 315 I N -3.976 116.471 120.570 -0.205 0.000 3.239 315 I HA 0.719 4.888 4.170 -0.001 0.000 0.314 315 I C 0.134 176.159 176.117 -0.152 0.000 1.126 315 I CA -1.563 59.656 61.300 -0.135 0.000 0.973 315 I CB 1.505 39.483 38.000 -0.037 0.000 1.252 315 I HN 0.047 nan 8.210 nan 0.000 0.463 316 Q N 2.330 122.063 119.800 -0.113 0.000 2.263 316 Q HA 0.218 4.557 4.340 -0.001 0.000 0.289 316 Q C -1.291 174.714 176.000 0.007 0.000 1.061 316 Q CA 0.051 55.806 55.803 -0.081 0.000 0.927 316 Q CB 0.628 29.418 28.738 0.087 0.000 1.154 316 Q HN 0.492 nan 8.270 nan 0.000 0.378 317 I N 5.507 126.101 120.570 0.040 0.000 2.362 317 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 317 I C -0.474 175.656 176.117 0.023 0.000 0.994 317 I CA -0.645 60.705 61.300 0.083 0.000 1.158 317 I CB 1.356 39.510 38.000 0.257 0.000 1.315 317 I HN 0.423 nan 8.210 nan 0.000 0.451 318 V N 5.592 125.527 119.914 0.035 0.000 2.427 318 V HA 0.602 4.721 4.120 -0.001 0.000 0.286 318 V C 0.585 176.763 176.094 0.141 0.000 1.034 318 V CA -0.759 61.550 62.300 0.015 0.000 0.893 318 V CB 1.615 33.414 31.823 -0.040 0.000 0.982 318 V HN 0.843 nan 8.190 nan 0.000 0.452 319 A N 2.903 125.773 122.820 0.083 0.000 2.276 319 A HA 0.563 4.882 4.320 -0.001 0.000 0.300 319 A C 0.267 177.878 177.584 0.045 0.000 1.235 319 A CA -0.234 51.839 52.037 0.060 0.000 0.867 319 A CB 0.680 19.640 19.000 -0.065 0.000 1.137 319 A HN 0.887 nan 8.150 nan 0.000 0.527 320 D N 2.898 123.330 120.400 0.054 0.000 3.013 320 D HA 0.199 4.839 4.640 -0.001 0.000 0.256 320 D C 1.917 178.208 176.300 -0.015 0.000 1.573 320 D CA 1.118 55.130 54.000 0.021 0.000 1.197 320 D CB -0.023 40.794 40.800 0.027 0.000 1.041 320 D HN 0.417 nan 8.370 nan 0.000 0.304 321 A N 0.445 123.259 122.820 -0.011 0.000 2.067 321 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 321 A C 2.204 179.716 177.584 -0.119 0.000 1.158 321 A CA 1.105 53.117 52.037 -0.041 0.000 0.661 321 A CB -0.758 18.222 19.000 -0.034 0.000 0.801 321 A HN 0.382 nan 8.150 nan 0.000 0.452 322 L N 0.245 121.343 121.223 -0.209 0.000 2.083 322 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 322 L C 2.402 179.048 176.870 -0.372 0.000 1.083 322 L CA 2.820 57.363 54.840 -0.496 0.000 0.752 322 L CB -0.345 41.114 42.059 -1.000 0.000 0.899 322 L HN 0.533 nan 8.230 nan 0.000 0.433 323 T N -4.774 109.653 114.554 -0.211 0.000 2.978 323 T HA 0.119 4.469 4.350 -0.001 0.000 0.248 323 T C 0.945 175.593 174.700 -0.088 0.000 1.018 323 T CA 0.427 62.453 62.100 -0.123 0.000 1.026 323 T CB -0.495 68.343 68.868 -0.049 0.000 1.032 323 T HN 0.539 nan 8.240 nan 0.000 0.485 324 V N 1.078 120.957 119.914 -0.058 0.000 4.931 324 V HA -0.258 3.861 4.120 -0.001 0.000 0.254 324 V C 0.397 176.482 176.094 -0.014 0.000 0.620 324 V CA 0.852 63.141 62.300 -0.018 0.000 0.715 324 V CB -3.550 28.283 31.823 0.017 0.000 0.589 324 V HN 0.804 nan 8.190 nan 0.000 0.982 325 T N -1.199 113.342 114.554 -0.022 0.000 3.897 325 T HA -0.286 4.063 4.350 -0.001 0.000 0.353 325 T C 0.281 174.960 174.700 -0.035 0.000 0.758 325 T CA 1.553 63.637 62.100 -0.026 0.000 1.883 325 T CB -1.700 67.161 68.868 -0.012 0.000 1.849 325 T HN 1.353 nan 8.240 nan 0.000 0.791 326 N N 0.732 119.403 118.700 -0.048 0.000 2.417 326 N HA 0.255 4.995 4.740 -0.001 0.000 0.274 326 N C -1.983 173.482 175.510 -0.076 0.000 0.987 326 N CA -2.257 50.764 53.050 -0.049 0.000 0.912 326 N CB 2.229 40.689 38.487 -0.045 0.000 1.177 326 N HN -0.083 nan 8.380 nan 0.000 0.490 327 P HA -0.125 nan 4.420 nan 0.000 0.215 327 P C 1.250 178.484 177.300 -0.110 0.000 1.153 327 P CA 2.077 65.119 63.100 -0.097 0.000 0.853 327 P CB 0.309 31.962 31.700 -0.077 0.000 0.788 328 K N 0.489 120.837 120.400 -0.088 0.000 2.057 328 K HA -0.127 4.193 4.320 -0.001 0.000 0.206 328 K C 2.183 178.715 176.600 -0.112 0.000 1.050 328 K CA 1.558 57.788 56.287 -0.095 0.000 0.935 328 K CB -1.460 31.001 32.500 -0.066 0.000 0.715 328 K HN 0.134 nan 8.250 nan 0.000 0.439 329 R N -0.434 120.005 120.500 -0.101 0.000 2.092 329 R HA 0.134 4.474 4.340 -0.001 0.000 0.231 329 R C 2.448 178.722 176.300 -0.042 0.000 1.119 329 R CA 1.305 57.373 56.100 -0.053 0.000 0.970 329 R CB -0.516 29.722 30.300 -0.104 0.000 0.864 329 R HN 0.459 nan 8.270 nan 0.000 0.440 330 I N 0.692 121.189 120.570 -0.121 0.000 2.163 330 I HA -0.295 3.875 4.170 -0.001 0.000 0.243 330 I C 2.623 178.559 176.117 -0.302 0.000 1.085 330 I CA 1.417 62.580 61.300 -0.227 0.000 1.347 330 I CB -0.420 37.416 38.000 -0.273 0.000 1.044 330 I HN 0.175 nan 8.210 nan 0.000 0.408 331 A N 0.291 122.965 122.820 -0.244 0.000 1.908 331 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 331 A C 2.389 179.834 177.584 -0.232 0.000 1.181 331 A CA 2.541 54.434 52.037 -0.240 0.000 0.627 331 A CB -1.160 17.730 19.000 -0.184 0.000 0.818 331 A HN 0.412 nan 8.150 nan 0.000 0.445 332 T N 0.406 114.815 114.554 -0.240 0.000 2.674 332 T HA -0.062 4.288 4.350 -0.001 0.000 0.265 332 T C 2.258 176.758 174.700 -0.332 0.000 1.039 332 T CA 1.804 63.680 62.100 -0.373 0.000 1.150 332 T CB -0.576 67.951 68.868 -0.568 0.000 0.864 332 T HN 0.625 nan 8.240 nan 0.000 0.427 333 A N 1.043 123.805 122.820 -0.095 0.000 1.908 333 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 333 A C 2.313 179.993 177.584 0.160 0.000 1.181 333 A CA 1.398 53.559 52.037 0.206 0.000 0.627 333 A CB -0.888 18.333 19.000 0.369 0.000 0.818 333 A HN 0.531 nan 8.150 nan 0.000 0.445 334 I N -0.584 119.940 120.570 -0.077 0.000 2.163 334 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 334 I C 2.623 178.727 176.117 -0.021 0.000 1.085 334 I CA 1.933 63.178 61.300 -0.092 0.000 1.347 334 I CB -0.347 37.416 38.000 -0.395 0.000 1.044 334 I HN 0.598 nan 8.210 nan 0.000 0.408 335 E N 1.655 121.797 120.200 -0.097 0.000 2.058 335 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 335 E C 1.830 178.397 176.600 -0.056 0.000 0.997 335 E CA 1.426 57.773 56.400 -0.089 0.000 0.801 335 E CB 0.025 29.638 29.700 -0.145 0.000 0.746 335 E HN 0.410 nan 8.360 nan 0.000 0.450 336 K N 0.362 120.716 120.400 -0.077 0.000 2.487 336 K HA 0.035 4.354 4.320 -0.001 0.000 0.192 336 K C -0.168 176.473 176.600 0.069 0.000 1.027 336 K CA 0.143 56.415 56.287 -0.026 0.000 1.054 336 K CB 0.158 32.601 32.500 -0.094 0.000 0.824 336 K HN 0.076 nan 8.250 nan 0.000 0.510 337 K N -0.315 120.120 120.400 0.058 0.000 3.278 337 K HA -0.251 4.069 4.320 -0.001 0.000 0.270 337 K C 0.610 177.137 176.600 -0.122 0.000 0.955 337 K CA 0.227 56.505 56.287 -0.015 0.000 0.723 337 K CB -1.332 31.230 32.500 0.103 0.000 1.382 337 K HN 0.340 nan 8.250 nan 0.000 0.461 338 A N -0.107 122.714 122.820 0.002 0.000 1.975 338 A HA 0.400 4.720 4.320 -0.001 0.000 0.215 338 A C 0.893 178.493 177.584 0.026 0.000 1.170 338 A CA 1.393 53.526 52.037 0.161 0.000 0.656 338 A CB 0.246 19.402 19.000 0.261 0.000 0.821 338 A HN 0.677 nan 8.150 nan 0.000 0.449 339 A N -0.800 121.770 122.820 -0.417 0.000 2.515 339 A HA 0.571 4.891 4.320 -0.001 0.000 0.299 339 A C -1.250 175.587 177.584 -1.245 0.000 1.179 339 A CA 0.236 51.922 52.037 -0.585 0.000 0.656 339 A CB 0.423 19.247 19.000 -0.293 0.000 1.306 339 A HN 0.275 nan 8.150 nan 0.000 0.459 340 D N -1.439 118.329 120.400 -1.054 0.000 2.636 340 D HA 0.539 5.179 4.640 -0.001 0.000 0.270 340 D C -0.255 175.514 176.300 -0.885 0.000 1.430 340 D CA 0.728 53.967 54.000 -1.267 0.000 0.796 340 D CB 0.429 41.106 40.800 -0.205 0.000 1.117 340 D HN 1.196 nan 8.370 nan 0.000 0.480 341 A N 0.156 122.458 122.820 -0.863 0.000 2.547 341 A HA 0.623 4.942 4.320 -0.001 0.000 0.297 341 A C -1.945 175.632 177.584 -0.012 0.000 1.056 341 A CA -0.926 50.988 52.037 -0.205 0.000 0.688 341 A CB 1.524 20.507 19.000 -0.028 0.000 1.282 341 A HN 0.183 nan 8.150 nan 0.000 0.400 342 L N 1.984 123.356 121.223 0.249 0.000 2.282 342 L HA 0.700 5.039 4.340 -0.001 0.000 0.288 342 L C -0.853 176.061 176.870 0.074 0.000 1.033 342 L CA -0.641 54.337 54.840 0.230 0.000 0.807 342 L CB 1.280 43.467 42.059 0.214 0.000 1.209 342 L HN 0.681 nan 8.230 nan 0.000 0.423 343 L N 6.043 127.294 121.223 0.047 0.000 2.385 343 L HA 0.328 4.667 4.340 -0.001 0.000 0.281 343 L C -0.685 176.198 176.870 0.021 0.000 1.106 343 L CA 0.496 55.346 54.840 0.017 0.000 0.856 343 L CB 0.432 42.498 42.059 0.012 0.000 1.186 343 L HN 0.680 nan 8.230 nan 0.000 0.453 344 L N 6.256 127.489 121.223 0.017 0.000 2.262 344 L HA 0.405 4.745 4.340 -0.001 0.000 0.288 344 L C -0.515 176.377 176.870 0.036 0.000 1.035 344 L CA -0.463 54.386 54.840 0.015 0.000 0.820 344 L CB 0.228 42.289 42.059 0.003 0.000 1.204 344 L HN 0.620 nan 8.230 nan 0.000 0.424 345 K N 4.509 124.928 120.400 0.032 0.000 2.404 345 K HA 0.155 4.474 4.320 -0.001 0.000 0.257 345 K C 1.086 177.703 176.600 0.029 0.000 1.026 345 K CA -0.381 55.930 56.287 0.041 0.000 0.951 345 K CB 1.773 34.294 32.500 0.036 0.000 1.203 345 K HN 0.610 nan 8.250 nan 0.000 0.446 346 V N 0.506 120.444 119.914 0.041 0.000 2.324 346 V HA -0.342 3.777 4.120 -0.001 0.000 0.250 346 V C 1.749 177.838 176.094 -0.009 0.000 1.060 346 V CA 2.110 64.423 62.300 0.022 0.000 1.042 346 V CB -0.556 31.286 31.823 0.032 0.000 0.650 346 V HN 0.848 nan 8.190 nan 0.000 0.450 347 N N 0.518 119.211 118.700 -0.011 0.000 2.494 347 N HA -0.187 4.553 4.740 -0.001 0.000 0.182 347 N C 1.825 177.325 175.510 -0.018 0.000 1.076 347 N CA 1.662 54.697 53.050 -0.026 0.000 0.908 347 N CB -0.336 38.132 38.487 -0.032 0.000 0.967 347 N HN 0.760 nan 8.380 nan 0.000 0.449 348 Q N -0.164 119.632 119.800 -0.006 0.000 2.311 348 Q HA 0.185 4.525 4.340 -0.001 0.000 0.203 348 Q C 1.663 177.660 176.000 -0.004 0.000 0.954 348 Q CA 0.516 56.318 55.803 -0.002 0.000 0.885 348 Q CB 0.186 28.927 28.738 0.005 0.000 0.963 348 Q HN 0.496 nan 8.270 nan 0.000 0.471 349 I N -2.657 117.907 120.570 -0.009 0.000 3.883 349 I HA 0.189 4.359 4.170 -0.001 0.000 0.305 349 I C 1.009 177.117 176.117 -0.015 0.000 1.247 349 I CA 0.999 62.292 61.300 -0.011 0.000 1.350 349 I CB 0.811 38.802 38.000 -0.015 0.000 1.194 349 I HN 0.340 nan 8.210 nan 0.000 0.441 350 G N 1.132 109.919 108.800 -0.021 0.000 2.218 350 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 350 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 350 G C 0.433 175.314 174.900 -0.032 0.000 0.994 350 G CA 0.299 45.382 45.100 -0.029 0.000 0.637 350 G HN 0.564 nan 8.290 nan 0.000 0.505 351 T N -2.313 112.227 114.554 -0.023 0.000 2.903 351 T HA 0.655 5.004 4.350 -0.001 0.000 0.299 351 T C 0.976 175.669 174.700 -0.012 0.000 1.093 351 T CA 0.034 62.124 62.100 -0.017 0.000 1.002 351 T CB 2.091 70.964 68.868 0.008 0.000 1.127 351 T HN 0.898 nan 8.240 nan 0.000 0.488 352 L N 2.149 123.366 121.223 -0.010 0.000 2.012 352 L HA 0.013 4.352 4.340 -0.001 0.000 0.210 352 L C 2.579 179.474 176.870 0.041 0.000 1.073 352 L CA 2.124 56.981 54.840 0.029 0.000 0.748 352 L CB -1.290 40.804 42.059 0.059 0.000 0.891 352 L HN 0.866 nan 8.230 nan 0.000 0.431 353 S N -0.390 115.331 115.700 0.035 0.000 2.359 353 S HA -0.230 4.239 4.470 -0.001 0.000 0.224 353 S C 1.770 176.377 174.600 0.012 0.000 1.035 353 S CA 1.711 59.928 58.200 0.027 0.000 1.018 353 S CB -0.371 62.847 63.200 0.030 0.000 0.876 353 S HN 0.576 nan 8.310 nan 0.000 0.448 354 E N 0.834 121.038 120.200 0.005 0.000 2.150 354 E HA -0.065 4.285 4.350 -0.001 0.000 0.193 354 E C 2.274 178.865 176.600 -0.016 0.000 0.985 354 E CA 1.120 57.514 56.400 -0.010 0.000 0.814 354 E CB -0.119 29.574 29.700 -0.012 0.000 0.752 354 E HN 0.325 nan 8.360 nan 0.000 0.466 355 S N 0.850 116.549 115.700 -0.001 0.000 2.355 355 S HA -0.119 4.350 4.470 -0.001 0.000 0.222 355 S C 2.042 176.640 174.600 -0.004 0.000 1.031 355 S CA 0.778 58.979 58.200 0.002 0.000 0.993 355 S CB -0.160 63.062 63.200 0.036 0.000 0.859 355 S HN 0.195 nan 8.310 nan 0.000 0.453 356 I N 1.384 121.963 120.570 0.016 0.000 2.208 356 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 356 I C 2.498 178.604 176.117 -0.018 0.000 1.097 356 I CA 1.294 62.602 61.300 0.014 0.000 1.363 356 I CB -0.256 37.761 38.000 0.029 0.000 1.051 356 I HN 0.201 nan 8.210 nan 0.000 0.413 357 K N 1.585 121.970 120.400 -0.026 0.000 2.057 357 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 357 K C 2.059 178.607 176.600 -0.086 0.000 1.049 357 K CA 1.738 57.999 56.287 -0.045 0.000 0.931 357 K CB -0.381 32.096 32.500 -0.038 0.000 0.714 357 K HN 0.266 nan 8.250 nan 0.000 0.440 358 A N 0.606 123.369 122.820 -0.095 0.000 1.902 358 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 358 A C 2.394 179.853 177.584 -0.208 0.000 1.181 358 A CA 2.071 54.025 52.037 -0.139 0.000 0.623 358 A CB -1.136 17.799 19.000 -0.108 0.000 0.818 358 A HN 0.456 nan 8.150 nan 0.000 0.443 359 A N -0.729 121.962 122.820 -0.214 0.000 1.877 359 A HA -0.231 4.089 4.320 -0.001 0.000 0.216 359 A C 2.133 179.404 177.584 -0.521 0.000 1.186 359 A CA 1.750 53.535 52.037 -0.421 0.000 0.620 359 A CB -0.598 18.234 19.000 -0.280 0.000 0.822 359 A HN 0.654 nan 8.150 nan 0.000 0.443 360 Q N -0.574 119.117 119.800 -0.182 0.000 2.119 360 Q HA -0.159 4.181 4.340 -0.001 0.000 0.201 360 Q C 1.460 177.424 176.000 -0.060 0.000 0.972 360 Q CA 1.374 57.170 55.803 -0.012 0.000 0.847 360 Q CB -0.170 28.586 28.738 0.030 0.000 0.903 360 Q HN 0.596 nan 8.270 nan 0.000 0.433 361 D N -0.062 120.254 120.400 -0.140 0.000 2.117 361 D HA -0.089 4.551 4.640 -0.001 0.000 0.198 361 D C 1.994 178.148 176.300 -0.244 0.000 0.982 361 D CA 1.039 54.937 54.000 -0.170 0.000 0.828 361 D CB -0.100 40.583 40.800 -0.196 0.000 0.967 361 D HN 0.055 nan 8.370 nan 0.000 0.464 362 S N 0.593 116.098 115.700 -0.325 0.000 2.353 362 S HA -0.143 4.326 4.470 -0.001 0.000 0.222 362 S C 1.841 176.399 174.600 -0.070 0.000 1.035 362 S CA 0.763 58.760 58.200 -0.339 0.000 1.025 362 S CB -0.453 62.573 63.200 -0.289 0.000 0.902 362 S HN 0.157 nan 8.310 nan 0.000 0.440 363 F N 2.055 122.013 119.950 0.012 0.000 2.126 363 F HA -0.080 4.447 4.527 -0.001 0.000 0.299 363 F C 2.649 178.458 175.800 0.016 0.000 1.096 363 F CA 0.268 58.290 58.000 0.037 0.000 1.255 363 F CB -1.390 37.619 39.000 0.014 0.000 0.997 363 F HN 0.196 nan 8.300 nan 0.000 0.479 364 A N -0.227 122.685 122.820 0.154 0.000 1.978 364 A HA 0.017 4.337 4.320 -0.001 0.000 0.220 364 A C 2.243 179.854 177.584 0.045 0.000 1.170 364 A CA 1.597 53.673 52.037 0.065 0.000 0.636 364 A CB -1.103 17.901 19.000 0.006 0.000 0.810 364 A HN 0.273 nan 8.150 nan 0.000 0.448 365 A N -1.838 120.993 122.820 0.018 0.000 2.278 365 A HA 0.434 4.753 4.320 -0.001 0.000 0.212 365 A C 1.696 179.429 177.584 0.249 0.000 1.213 365 A CA 1.057 53.116 52.037 0.037 0.000 0.840 365 A CB -0.961 17.921 19.000 -0.197 0.000 0.866 365 A HN 1.853 nan 8.150 nan 0.000 0.489 366 G N -2.258 106.707 108.800 0.276 0.000 2.148 366 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.254 366 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.254 366 G C -0.069 175.161 174.900 0.551 0.000 0.981 366 G CA 0.288 45.606 45.100 0.364 0.000 0.670 366 G HN 0.387 nan 8.290 nan 0.000 0.528 367 W N 0.383 121.784 121.300 0.170 0.000 2.129 367 W HA 0.596 5.256 4.660 -0.001 0.000 0.349 367 W C 1.115 177.649 176.519 0.025 0.000 1.279 367 W CA 0.450 57.852 57.345 0.094 0.000 1.306 367 W CB 0.398 29.866 29.460 0.013 0.000 1.140 367 W HN 0.418 nan 8.180 nan 0.000 0.613 368 G N -0.092 108.696 108.800 -0.020 0.000 2.522 368 G HA2 0.561 4.521 3.960 -0.001 0.000 0.304 368 G HA3 0.561 4.521 3.960 -0.001 0.000 0.304 368 G C -1.676 173.292 174.900 0.114 0.000 1.210 368 G CA -0.653 44.419 45.100 -0.045 0.000 0.960 368 G HN 0.277 nan 8.290 nan 0.000 0.497 369 V N 0.848 120.844 119.914 0.137 0.000 2.569 369 V HA 0.374 4.493 4.120 -0.001 0.000 0.301 369 V C -0.294 175.841 176.094 0.069 0.000 1.044 369 V CA -0.462 61.862 62.300 0.039 0.000 0.874 369 V CB 1.696 33.434 31.823 -0.142 0.000 1.002 369 V HN 0.792 nan 8.190 nan 0.000 0.424 370 M N 5.624 125.235 119.600 0.017 0.000 2.055 370 M HA 0.494 4.974 4.480 -0.001 0.000 0.347 370 M C -0.803 175.497 176.300 -0.001 0.000 1.123 370 M CA -0.454 54.835 55.300 -0.019 0.000 1.035 370 M CB 1.124 33.644 32.600 -0.134 0.000 1.484 370 M HN 0.490 nan 8.290 nan 0.000 0.428 371 V N 3.824 123.756 119.914 0.031 0.000 2.655 371 V HA 0.125 4.245 4.120 -0.001 0.000 0.300 371 V C 0.289 176.400 176.094 0.028 0.000 1.044 371 V CA 0.192 62.518 62.300 0.043 0.000 1.095 371 V CB 1.140 33.002 31.823 0.064 0.000 0.952 371 V HN 0.886 nan 8.190 nan 0.000 0.485 372 S N 3.537 119.269 115.700 0.053 0.000 2.526 372 S HA 0.539 5.008 4.470 -0.001 0.000 0.293 372 S C -0.327 174.372 174.600 0.165 0.000 1.092 372 S CA -0.874 57.372 58.200 0.076 0.000 0.980 372 S CB 0.934 64.190 63.200 0.094 0.000 1.048 372 S HN 0.967 nan 8.310 nan 0.000 0.483 373 H N 2.167 121.261 119.070 0.040 0.000 2.548 373 H HA 0.665 5.221 4.556 -0.001 0.000 0.366 373 H C -0.026 175.317 175.328 0.025 0.000 1.433 373 H CA -1.125 54.945 56.048 0.037 0.000 1.443 373 H CB 0.458 30.241 29.762 0.034 0.000 1.594 373 H HN 0.332 nan 8.280 nan 0.000 0.608 374 R N -0.358 120.133 120.500 -0.016 0.000 2.939 374 R HA 0.131 4.471 4.340 -0.001 0.000 0.254 374 R C 1.263 177.387 176.300 -0.293 0.000 1.123 374 R CA -0.246 55.771 56.100 -0.137 0.000 1.020 374 R CB 1.388 31.659 30.300 -0.050 0.000 1.206 374 R HN 0.909 nan 8.270 nan 0.000 0.491 375 S N -0.588 114.980 115.700 -0.220 0.000 2.368 375 S HA -0.053 4.416 4.470 -0.001 0.000 0.225 375 S C 1.150 175.671 174.600 -0.132 0.000 1.030 375 S CA 0.862 58.937 58.200 -0.208 0.000 0.999 375 S CB -0.262 62.857 63.200 -0.136 0.000 0.844 375 S HN 0.703 nan 8.310 nan 0.000 0.459 376 G N 2.392 111.140 108.800 -0.086 0.000 2.696 376 G HA2 0.486 4.445 3.960 -0.001 0.000 0.329 376 G HA3 0.486 4.445 3.960 -0.001 0.000 0.329 376 G C -0.275 174.600 174.900 -0.040 0.000 0.973 376 G CA -0.450 44.620 45.100 -0.051 0.000 1.257 376 G HN 0.160 nan 8.290 nan 0.000 0.456 377 E N 0.430 120.614 120.200 -0.027 0.000 2.504 377 E HA 0.634 4.983 4.350 -0.001 0.000 0.253 377 E C 0.683 177.294 176.600 0.017 0.000 1.151 377 E CA -0.195 56.207 56.400 0.004 0.000 0.972 377 E CB 1.747 31.465 29.700 0.029 0.000 1.247 377 E HN 0.539 nan 8.360 nan 0.000 0.519 378 T N -2.977 111.597 114.554 0.034 0.000 2.804 378 T HA 0.205 4.554 4.350 -0.001 0.000 0.290 378 T C 0.719 175.449 174.700 0.049 0.000 1.099 378 T CA -0.683 61.439 62.100 0.037 0.000 1.011 378 T CB 0.987 69.871 68.868 0.027 0.000 1.291 378 T HN 0.395 nan 8.240 nan 0.000 0.523 379 E N 0.311 120.540 120.200 0.049 0.000 2.478 379 E HA -0.073 4.276 4.350 -0.001 0.000 0.198 379 E C 0.155 176.793 176.600 0.062 0.000 1.046 379 E CA 0.147 56.578 56.400 0.052 0.000 0.870 379 E CB -0.300 29.428 29.700 0.047 0.000 0.818 379 E HN 0.707 nan 8.360 nan 0.000 0.527 380 D N 2.225 122.667 120.400 0.069 0.000 2.424 380 D HA -0.031 4.609 4.640 -0.001 0.000 0.244 380 D C 0.346 176.715 176.300 0.115 0.000 1.134 380 D CA 0.626 54.683 54.000 0.094 0.000 0.881 380 D CB 1.156 42.011 40.800 0.091 0.000 1.191 380 D HN 0.109 nan 8.370 nan 0.000 0.445 381 T N 1.238 115.868 114.554 0.127 0.000 3.174 381 T HA 0.042 4.392 4.350 -0.001 0.000 0.269 381 T C 1.590 176.363 174.700 0.121 0.000 1.017 381 T CA -0.596 61.567 62.100 0.105 0.000 0.899 381 T CB -0.519 68.387 68.868 0.063 0.000 1.077 381 T HN 0.364 nan 8.240 nan 0.000 0.552 382 F N 3.175 123.154 119.950 0.048 0.000 2.115 382 F HA -0.113 4.414 4.527 -0.001 0.000 0.300 382 F C 1.817 177.648 175.800 0.052 0.000 1.092 382 F CA 1.937 59.969 58.000 0.053 0.000 1.245 382 F CB -0.226 38.803 39.000 0.048 0.000 0.995 382 F HN 0.380 nan 8.300 nan 0.000 0.481 383 I N -1.564 119.124 120.570 0.197 0.000 2.756 383 I HA -0.016 4.153 4.170 -0.001 0.000 0.262 383 I C 2.234 178.347 176.117 -0.007 0.000 1.225 383 I CA 1.133 62.506 61.300 0.121 0.000 1.472 383 I CB -1.138 36.962 38.000 0.167 0.000 1.094 383 I HN 0.111 nan 8.210 nan 0.000 0.454 384 A N 2.080 124.882 122.820 -0.031 0.000 1.855 384 A HA -0.219 4.100 4.320 -0.001 0.000 0.215 384 A C 1.822 179.333 177.584 -0.122 0.000 1.191 384 A CA 2.291 54.282 52.037 -0.076 0.000 0.613 384 A CB -0.977 17.980 19.000 -0.071 0.000 0.829 384 A HN 0.493 nan 8.150 nan 0.000 0.442 385 D N -0.716 119.590 120.400 -0.157 0.000 2.178 385 D HA -0.106 4.534 4.640 -0.001 0.000 0.201 385 D C 1.759 177.958 176.300 -0.169 0.000 0.980 385 D CA 1.034 54.954 54.000 -0.133 0.000 0.842 385 D CB -0.122 40.582 40.800 -0.160 0.000 0.948 385 D HN 0.327 nan 8.370 nan 0.000 0.472 386 L N 0.257 121.302 121.223 -0.296 0.000 2.017 386 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 386 L C 2.145 179.006 176.870 -0.015 0.000 1.073 386 L CA 1.274 56.016 54.840 -0.163 0.000 0.745 386 L CB -0.617 41.393 42.059 -0.081 0.000 0.894 386 L HN 0.008 nan 8.230 nan 0.000 0.432 387 V N -1.248 118.661 119.914 -0.007 0.000 2.407 387 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 387 V C 2.360 178.477 176.094 0.039 0.000 1.055 387 V CA 1.878 64.201 62.300 0.037 0.000 1.049 387 V CB 0.009 31.852 31.823 0.033 0.000 0.662 387 V HN 0.346 nan 8.190 nan 0.000 0.455 388 V N 0.497 120.408 119.914 -0.005 0.000 2.323 388 V HA -0.055 4.064 4.120 -0.001 0.000 0.244 388 V C 2.724 178.901 176.094 0.139 0.000 1.041 388 V CA 1.938 64.244 62.300 0.010 0.000 1.025 388 V CB -1.396 30.330 31.823 -0.161 0.000 0.656 388 V HN 0.605 nan 8.190 nan 0.000 0.451 389 G N -0.082 108.803 108.800 0.142 0.000 2.469 389 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.219 389 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.219 389 G C 1.490 176.467 174.900 0.129 0.000 1.150 389 G CA 0.902 46.105 45.100 0.173 0.000 0.763 389 G HN 0.492 nan 8.290 nan 0.000 0.561 390 L N -1.050 120.247 121.223 0.123 0.000 2.554 390 L HA 0.262 4.601 4.340 -0.001 0.000 0.226 390 L C 1.654 178.617 176.870 0.156 0.000 1.137 390 L CA 0.070 55.016 54.840 0.176 0.000 0.863 390 L CB 0.069 42.263 42.059 0.224 0.000 0.985 390 L HN 0.239 nan 8.230 nan 0.000 0.451 391 R N 0.330 120.886 120.500 0.093 0.000 3.641 391 R HA -0.227 4.112 4.340 -0.001 0.000 0.286 391 R C 1.469 177.771 176.300 0.003 0.000 1.153 391 R CA 0.704 56.814 56.100 0.017 0.000 0.775 391 R CB -1.511 28.741 30.300 -0.081 0.000 1.215 391 R HN 0.512 nan 8.270 nan 0.000 0.474 392 T N -4.349 110.285 114.554 0.133 0.000 2.942 392 T HA 0.111 4.460 4.350 -0.001 0.000 0.265 392 T C 1.591 176.376 174.700 0.141 0.000 1.062 392 T CA 1.475 63.710 62.100 0.225 0.000 1.139 392 T CB 0.257 69.309 68.868 0.307 0.000 0.883 392 T HN 0.932 nan 8.240 nan 0.000 0.468 393 G N 1.286 110.151 108.800 0.109 0.000 2.176 393 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.253 393 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.253 393 G C -0.104 174.911 174.900 0.191 0.000 0.979 393 G CA 0.292 45.457 45.100 0.108 0.000 0.641 393 G HN 1.075 nan 8.290 nan 0.000 0.530 394 Q N -1.039 118.885 119.800 0.206 0.000 2.327 394 Q HA 0.770 5.110 4.340 -0.001 0.000 0.265 394 Q C -1.191 174.903 176.000 0.156 0.000 0.993 394 Q CA -1.087 54.864 55.803 0.246 0.000 0.885 394 Q CB 2.315 31.218 28.738 0.276 0.000 1.379 394 Q HN 0.623 nan 8.270 nan 0.000 0.408 395 I N 1.347 122.028 120.570 0.184 0.000 2.582 395 I HA 0.469 4.639 4.170 -0.001 0.000 0.292 395 I C -1.538 174.630 176.117 0.085 0.000 1.066 395 I CA -0.782 60.579 61.300 0.101 0.000 1.053 395 I CB 2.089 40.147 38.000 0.097 0.000 1.241 395 I HN 0.680 nan 8.210 nan 0.000 0.421 396 K N 5.095 125.470 120.400 -0.042 0.000 2.404 396 K HA 0.315 4.635 4.320 -0.001 0.000 0.257 396 K C -0.496 175.852 176.600 -0.419 0.000 1.026 396 K CA -0.149 56.042 56.287 -0.160 0.000 0.951 396 K CB 1.180 33.569 32.500 -0.185 0.000 1.203 396 K HN 0.686 nan 8.250 nan 0.000 0.446 397 T N 2.068 116.410 114.554 -0.352 0.000 3.393 397 T HA 0.344 4.693 4.350 -0.001 0.000 0.298 397 T C -0.081 174.543 174.700 -0.128 0.000 1.004 397 T CA 0.375 62.282 62.100 -0.321 0.000 0.956 397 T CB -0.046 68.802 68.868 -0.033 0.000 1.182 397 T HN 0.938 nan 8.240 nan 0.000 0.497 398 G N 0.987 109.670 108.800 -0.195 0.000 2.462 398 G HA2 0.363 4.323 3.960 -0.001 0.000 0.685 398 G HA3 0.363 4.323 3.960 -0.001 0.000 0.685 398 G C -0.113 174.789 174.900 0.005 0.000 1.295 398 G CA -0.433 44.718 45.100 0.085 0.000 0.941 398 G HN 0.744 nan 8.290 nan 0.000 0.554 399 A N 0.371 123.187 122.820 -0.006 0.000 2.366 399 A HA 0.709 5.029 4.320 -0.001 0.000 0.250 399 A C -1.070 176.352 177.584 -0.271 0.000 1.099 399 A CA -0.116 51.830 52.037 -0.152 0.000 0.794 399 A CB 0.109 19.015 19.000 -0.157 0.000 1.056 399 A HN 0.855 nan 8.150 nan 0.000 0.499 400 P HA 0.353 nan 4.420 nan 0.000 0.220 400 P C -0.662 176.358 177.300 -0.466 0.000 1.778 400 P CA 0.726 63.573 63.100 -0.421 0.000 0.912 400 P CB -0.376 31.070 31.700 -0.422 0.000 1.861 401 A N 0.951 123.570 122.820 -0.334 0.000 2.574 401 A HA 0.727 5.047 4.320 -0.001 0.000 0.297 401 A C -0.721 176.829 177.584 -0.057 0.000 1.062 401 A CA -0.748 51.190 52.037 -0.165 0.000 0.686 401 A CB 1.292 20.216 19.000 -0.126 0.000 1.285 401 A HN 0.168 nan 8.150 nan 0.000 0.403 402 R N 0.774 121.270 120.500 -0.007 0.000 1.181 402 R HA -0.106 4.234 4.340 -0.001 0.000 0.422 402 R C 0.360 176.668 176.300 0.014 0.000 1.335 402 R CA 0.546 56.654 56.100 0.013 0.000 1.047 402 R CB -1.376 28.936 30.300 0.019 0.000 3.189 402 R HN 0.807 nan 8.270 nan 0.000 0.504 403 S N 1.600 117.313 115.700 0.022 0.000 2.515 403 S HA -0.113 4.356 4.470 -0.001 0.000 0.231 403 S C 1.658 176.279 174.600 0.035 0.000 0.987 403 S CA 1.014 59.230 58.200 0.026 0.000 0.936 403 S CB -0.012 63.205 63.200 0.028 0.000 0.766 403 S HN 0.705 nan 8.310 nan 0.000 0.528 404 E N 1.800 122.023 120.200 0.038 0.000 2.338 404 E HA -0.140 4.210 4.350 -0.001 0.000 0.197 404 E C 1.430 178.068 176.600 0.065 0.000 1.007 404 E CA 0.699 57.129 56.400 0.049 0.000 0.849 404 E CB -0.059 29.667 29.700 0.043 0.000 0.774 404 E HN 0.362 nan 8.360 nan 0.000 0.506 405 R N 0.239 120.773 120.500 0.058 0.000 2.074 405 R HA 0.145 4.484 4.340 -0.001 0.000 0.218 405 R C 2.497 178.823 176.300 0.042 0.000 1.137 405 R CA 0.166 56.304 56.100 0.064 0.000 0.998 405 R CB -0.860 29.469 30.300 0.049 0.000 0.895 405 R HN 0.167 nan 8.270 nan 0.000 0.442 406 L N 1.622 122.858 121.223 0.023 0.000 2.127 406 L HA -0.064 4.275 4.340 -0.001 0.000 0.211 406 L C 2.498 179.392 176.870 0.041 0.000 1.089 406 L CA 1.803 56.657 54.840 0.024 0.000 0.757 406 L CB -1.655 40.411 42.059 0.012 0.000 0.899 406 L HN 0.162 nan 8.230 nan 0.000 0.434 407 A N -0.167 122.679 122.820 0.042 0.000 1.917 407 A HA -0.271 4.048 4.320 -0.001 0.000 0.219 407 A C 2.385 179.996 177.584 0.044 0.000 1.182 407 A CA 2.032 54.096 52.037 0.044 0.000 0.633 407 A CB -0.377 18.652 19.000 0.049 0.000 0.819 407 A HN 0.270 nan 8.150 nan 0.000 0.448 408 K N -0.203 120.227 120.400 0.050 0.000 2.057 408 K HA 0.063 4.382 4.320 -0.001 0.000 0.206 408 K C 1.794 178.414 176.600 0.033 0.000 1.050 408 K CA 1.197 57.508 56.287 0.040 0.000 0.935 408 K CB -0.505 32.027 32.500 0.053 0.000 0.715 408 K HN 0.507 nan 8.250 nan 0.000 0.439 409 L N 0.877 122.148 121.223 0.081 0.000 2.056 409 L HA -0.187 4.153 4.340 -0.001 0.000 0.207 409 L C 1.776 178.742 176.870 0.159 0.000 1.078 409 L CA 0.999 55.944 54.840 0.175 0.000 0.749 409 L CB -0.486 41.673 42.059 0.167 0.000 0.901 409 L HN 0.221 nan 8.230 nan 0.000 0.433 410 N N -0.157 118.596 118.700 0.087 0.000 2.142 410 N HA -0.218 4.521 4.740 -0.001 0.000 0.186 410 N C 1.884 177.409 175.510 0.025 0.000 1.023 410 N CA 1.062 54.152 53.050 0.066 0.000 0.852 410 N CB -0.249 38.265 38.487 0.045 0.000 0.998 410 N HN 0.283 nan 8.380 nan 0.000 0.424 411 Q N 0.954 120.754 119.800 -0.000 0.000 2.124 411 Q HA 0.027 4.366 4.340 -0.001 0.000 0.202 411 Q C 1.945 177.874 176.000 -0.118 0.000 0.977 411 Q CA 1.112 56.895 55.803 -0.035 0.000 0.850 411 Q CB -0.303 28.422 28.738 -0.021 0.000 0.901 411 Q HN 0.378 nan 8.270 nan 0.000 0.429 412 L N -0.517 120.584 121.223 -0.205 0.000 2.093 412 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 412 L C 2.245 178.866 176.870 -0.416 0.000 1.085 412 L CA 0.747 55.288 54.840 -0.499 0.000 0.755 412 L CB -0.416 41.036 42.059 -1.011 0.000 0.904 412 L HN 0.287 nan 8.230 nan 0.000 0.435 413 L N -0.579 120.587 121.223 -0.096 0.000 2.012 413 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 413 L C 2.851 179.706 176.870 -0.026 0.000 1.073 413 L CA 1.471 56.346 54.840 0.058 0.000 0.748 413 L CB -0.546 41.584 42.059 0.119 0.000 0.891 413 L HN 0.223 nan 8.230 nan 0.000 0.431 414 R N -0.006 120.467 120.500 -0.044 0.000 2.066 414 R HA -0.105 4.234 4.340 -0.001 0.000 0.232 414 R C 2.305 178.559 176.300 -0.077 0.000 1.131 414 R CA 1.326 57.405 56.100 -0.036 0.000 0.955 414 R CB -0.465 29.828 30.300 -0.011 0.000 0.851 414 R HN 0.314 nan 8.270 nan 0.000 0.432 415 I N 0.969 121.444 120.570 -0.158 0.000 2.163 415 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 415 I C 2.701 178.633 176.117 -0.309 0.000 1.085 415 I CA 1.486 62.597 61.300 -0.314 0.000 1.347 415 I CB -0.343 37.337 38.000 -0.533 0.000 1.044 415 I HN 0.295 nan 8.210 nan 0.000 0.408 416 E N 1.177 121.237 120.200 -0.232 0.000 2.077 416 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 416 E C 2.042 178.596 176.600 -0.077 0.000 0.989 416 E CA 1.443 57.760 56.400 -0.137 0.000 0.800 416 E CB 0.012 29.684 29.700 -0.047 0.000 0.746 416 E HN 0.483 nan 8.360 nan 0.000 0.452 417 E N 0.250 120.418 120.200 -0.052 0.000 2.077 417 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 417 E C 2.103 178.690 176.600 -0.021 0.000 0.989 417 E CA 1.249 57.635 56.400 -0.022 0.000 0.800 417 E CB -0.073 29.621 29.700 -0.009 0.000 0.746 417 E HN 0.348 nan 8.360 nan 0.000 0.452 418 E N 0.685 120.866 120.200 -0.031 0.000 2.077 418 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 418 E C 2.089 178.685 176.600 -0.006 0.000 0.989 418 E CA 0.713 57.113 56.400 -0.001 0.000 0.800 418 E CB 0.068 29.791 29.700 0.039 0.000 0.746 418 E HN 0.187 nan 8.360 nan 0.000 0.452 419 L N -0.276 120.907 121.223 -0.066 0.000 2.179 419 L HA 0.046 4.386 4.340 -0.001 0.000 0.208 419 L C 1.853 178.720 176.870 -0.004 0.000 1.096 419 L CA 0.481 55.284 54.840 -0.061 0.000 0.779 419 L CB -0.792 41.154 42.059 -0.187 0.000 0.922 419 L HN 0.437 nan 8.230 nan 0.000 0.443 420 G N 0.818 109.613 108.800 -0.008 0.000 2.685 420 G HA2 -0.432 3.527 3.960 -0.001 0.000 0.329 420 G HA3 -0.432 3.527 3.960 -0.001 0.000 0.329 420 G C 0.578 175.497 174.900 0.032 0.000 1.271 420 G CA 0.705 45.814 45.100 0.014 0.000 1.003 420 G HN 0.324 nan 8.290 nan 0.000 0.549 421 D N 1.655 122.078 120.400 0.039 0.000 2.378 421 D HA -0.008 4.631 4.640 -0.001 0.000 0.222 421 D C 2.009 178.349 176.300 0.066 0.000 0.980 421 D CA 0.557 54.585 54.000 0.048 0.000 0.907 421 D CB -0.244 40.581 40.800 0.041 0.000 0.899 421 D HN 0.380 nan 8.370 nan 0.000 0.527 422 N N 0.200 118.949 118.700 0.082 0.000 2.461 422 N HA 0.061 4.800 4.740 -0.001 0.000 0.188 422 N C 0.241 175.861 175.510 0.184 0.000 1.134 422 N CA 0.171 53.305 53.050 0.140 0.000 0.878 422 N CB 0.828 39.424 38.487 0.182 0.000 0.972 422 N HN 0.058 nan 8.380 nan 0.000 0.456 423 A N 0.188 123.077 122.820 0.115 0.000 2.539 423 A HA 0.642 4.962 4.320 -0.001 0.000 0.296 423 A C -0.497 177.148 177.584 0.102 0.000 1.073 423 A CA -0.645 51.463 52.037 0.119 0.000 0.700 423 A CB 1.629 20.660 19.000 0.051 0.000 1.296 423 A HN -0.068 nan 8.150 nan 0.000 0.405 424 V N -1.216 118.768 119.914 0.116 0.000 2.914 424 V HA 0.857 4.976 4.120 -0.001 0.000 0.314 424 V C -0.583 175.629 176.094 0.197 0.000 1.084 424 V CA -0.911 61.470 62.300 0.136 0.000 0.963 424 V CB 1.543 33.424 31.823 0.097 0.000 1.025 424 V HN 1.122 nan 8.190 nan 0.000 0.432 425 F N 3.143 123.135 119.950 0.069 0.000 2.396 425 F HA 0.728 5.254 4.527 -0.001 0.000 0.343 425 F C 1.279 177.137 175.800 0.096 0.000 1.104 425 F CA 0.051 58.108 58.000 0.095 0.000 1.161 425 F CB 1.713 40.772 39.000 0.099 0.000 1.146 425 F HN 0.865 nan 8.300 nan 0.000 0.522 426 A N 5.004 127.498 122.820 -0.544 0.000 1.933 426 A HA 0.197 4.517 4.320 -0.001 0.000 0.218 426 A C 2.017 179.358 177.584 -0.405 0.000 1.175 426 A CA 1.430 53.246 52.037 -0.368 0.000 0.628 426 A CB -1.616 17.248 19.000 -0.227 0.000 0.814 426 A HN 1.638 nan 8.150 nan 0.000 0.444 427 G N -0.482 107.760 108.800 -0.930 0.000 2.672 427 G HA2 -0.426 3.533 3.960 -0.001 0.000 0.324 427 G HA3 -0.426 3.533 3.960 -0.001 0.000 0.324 427 G C 0.666 175.573 174.900 0.011 0.000 1.286 427 G CA 0.860 45.782 45.100 -0.295 0.000 1.004 427 G HN 0.538 nan 8.290 nan 0.000 0.548 428 E N 1.382 121.637 120.200 0.092 0.000 2.478 428 E HA 0.011 4.360 4.350 -0.001 0.000 0.198 428 E C 1.446 178.097 176.600 0.084 0.000 1.046 428 E CA 0.480 56.976 56.400 0.160 0.000 0.870 428 E CB -0.046 29.715 29.700 0.102 0.000 0.818 428 E HN 0.382 nan 8.360 nan 0.000 0.527 429 N N 0.579 119.293 118.700 0.023 0.000 2.295 429 N HA 0.005 4.744 4.740 -0.001 0.000 0.221 429 N C 0.912 176.371 175.510 -0.084 0.000 1.129 429 N CA -0.008 53.010 53.050 -0.054 0.000 0.836 429 N CB 0.158 38.631 38.487 -0.023 0.000 1.040 429 N HN 0.261 nan 8.380 nan 0.000 0.494 430 F N 0.850 120.801 119.950 0.001 0.000 2.126 430 F HA -0.188 4.338 4.527 -0.001 0.000 0.299 430 F C 2.380 178.222 175.800 0.070 0.000 1.096 430 F CA 1.255 59.273 58.000 0.030 0.000 1.255 430 F CB -0.845 38.218 39.000 0.105 0.000 0.997 430 F HN 0.093 nan 8.300 nan 0.000 0.479 431 H N -0.329 118.187 119.070 -0.923 0.000 2.319 431 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 431 H C 0.648 175.795 175.328 -0.301 0.000 1.092 431 H CA 2.383 58.067 56.048 -0.607 0.000 1.302 431 H CB -0.607 28.652 29.762 -0.838 0.000 1.373 431 H HN 0.569 nan 8.280 nan 0.000 0.497 432 H N -0.753 118.197 119.070 -0.200 0.000 2.507 432 H HA 0.223 4.779 4.556 -0.001 0.000 0.281 432 H C 1.672 176.916 175.328 -0.140 0.000 1.160 432 H CA -0.030 55.917 56.048 -0.168 0.000 0.981 432 H CB 0.589 30.302 29.762 -0.082 0.000 1.665 432 H HN 0.527 nan 8.280 nan 0.000 0.554 433 G N 0.982 109.773 108.800 -0.014 0.000 2.469 433 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.220 433 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.220 433 G C 1.611 176.437 174.900 -0.123 0.000 1.136 433 G CA 1.258 46.336 45.100 -0.037 0.000 0.759 433 G HN 0.601 nan 8.290 nan 0.000 0.562 434 D N 0.496 120.732 120.400 -0.273 0.000 2.263 434 D HA -0.076 4.563 4.640 -0.001 0.000 0.208 434 D C 1.791 177.896 176.300 -0.325 0.000 0.971 434 D CA 0.867 54.567 54.000 -0.499 0.000 0.867 434 D CB -0.235 39.778 40.800 -1.311 0.000 0.929 434 D HN 0.360 nan 8.370 nan 0.000 0.492 435 K N -0.466 119.806 120.400 -0.212 0.000 2.374 435 K HA 0.156 4.475 4.320 -0.001 0.000 0.202 435 K C 0.352 176.889 176.600 -0.104 0.000 1.040 435 K CA -0.679 55.511 56.287 -0.162 0.000 1.085 435 K CB 0.727 33.117 32.500 -0.184 0.000 0.873 435 K HN -0.002 nan 8.250 nan 0.000 0.539 436 L N 2.195 123.370 121.223 -0.080 0.000 2.584 436 L HA -0.056 4.284 4.340 -0.001 0.000 0.272 436 L C 0.288 177.129 176.870 -0.049 0.000 1.195 436 L CA 0.986 55.796 54.840 -0.049 0.000 0.920 436 L CB -0.349 41.689 42.059 -0.036 0.000 1.173 436 L HN 0.283 nan 8.230 nan 0.000 0.489 437 L N 3.835 125.036 121.223 -0.037 0.000 3.843 437 L HA -0.320 4.020 4.340 -0.001 0.000 0.411 437 L C 0.226 177.070 176.870 -0.043 0.000 1.205 437 L CA 1.017 55.839 54.840 -0.031 0.000 0.945 437 L CB -3.021 39.027 42.059 -0.018 0.000 1.929 437 L HN 1.149 nan 8.230 nan 0.000 0.934 438 H N 0.000 119.036 119.070 -0.057 0.000 2.539 438 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 438 H CA 0.000 nan 56.048 nan 0.000 1.023 438 H CB 0.000 nan 29.762 nan 0.000 1.292 438 H HN 0.000 nan 8.280 nan 0.000 0.496