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 1fz4_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 M N -0.284 119.319 119.600 0.004 0.000 2.288 3 M HA 0.213 4.693 4.480 -0.000 0.000 0.266 3 M C 0.948 177.251 176.300 0.005 0.000 1.072 3 M CA 1.367 56.670 55.300 0.005 0.000 1.132 3 M CB -0.307 32.295 32.600 0.004 0.000 1.386 3 M HN 0.640 nan 8.290 nan 0.000 0.432 4 L N 0.381 121.607 121.223 0.005 0.000 2.477 4 L HA 0.374 4.714 4.340 -0.000 0.000 0.220 4 L C 0.828 177.701 176.870 0.005 0.000 1.106 4 L CA 1.164 56.007 54.840 0.005 0.000 0.851 4 L CB -0.299 41.762 42.059 0.005 0.000 0.994 4 L HN 0.489 nan 8.230 nan 0.000 0.462 5 G N -0.503 108.300 108.800 0.005 0.000 2.712 5 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 5 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 5 G C 0.389 175.292 174.900 0.005 0.000 1.321 5 G CA 0.023 45.127 45.100 0.005 0.000 0.813 5 G HN 0.217 nan 8.290 nan 0.000 0.599 6 E N -0.000 120.203 120.200 0.005 0.000 2.060 6 E HA -0.015 4.335 4.350 -0.000 0.000 0.189 6 E C 1.731 178.334 176.600 0.005 0.000 0.974 6 E CA 0.401 56.803 56.400 0.005 0.000 0.808 6 E CB 0.162 29.864 29.700 0.004 0.000 0.768 6 E HN 0.562 nan 8.360 nan 0.000 0.453 7 R N 1.993 122.496 120.500 0.005 0.000 2.449 7 R HA 0.046 4.386 4.340 -0.000 0.000 0.296 7 R C -0.655 175.648 176.300 0.005 0.000 1.047 7 R CA 0.125 56.228 56.100 0.005 0.000 1.018 7 R CB 0.398 30.702 30.300 0.006 0.000 0.962 7 R HN -0.068 nan 8.270 nan 0.000 0.428 8 R N 3.902 124.406 120.500 0.005 0.000 2.349 8 R HA 0.283 4.622 4.340 -0.000 0.000 0.299 8 R C -0.282 176.021 176.300 0.006 0.000 1.027 8 R CA -0.529 55.575 56.100 0.005 0.000 0.958 8 R CB 1.403 31.706 30.300 0.005 0.000 1.047 8 R HN 0.519 nan 8.270 nan 0.000 0.468 9 R N 0.962 121.465 120.500 0.006 0.000 2.460 9 R HA 0.186 4.526 4.340 -0.000 0.000 0.303 9 R C 1.133 177.437 176.300 0.006 0.000 0.968 9 R CA -0.431 55.673 56.100 0.007 0.000 0.889 9 R CB 1.574 31.878 30.300 0.007 0.000 1.123 9 R HN 0.874 nan 8.270 nan 0.000 0.455 10 G N 1.944 110.748 108.800 0.007 0.000 2.470 10 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.220 10 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.220 10 G C 1.030 175.934 174.900 0.007 0.000 1.121 10 G CA 0.431 45.535 45.100 0.006 0.000 0.766 10 G HN 0.409 nan 8.290 nan 0.000 0.553 11 L N 1.018 122.245 121.223 0.007 0.000 2.249 11 L HA 0.177 4.517 4.340 -0.000 0.000 0.207 11 L C 2.705 179.580 176.870 0.007 0.000 1.090 11 L CA 2.272 57.117 54.840 0.008 0.000 0.802 11 L CB -0.043 42.021 42.059 0.009 0.000 0.947 11 L HN 0.266 nan 8.230 nan 0.000 0.453 12 T N -5.282 109.277 114.554 0.007 0.000 2.971 12 T HA 0.081 4.430 4.350 -0.000 0.000 0.252 12 T C 0.764 175.468 174.700 0.006 0.000 1.022 12 T CA -0.245 61.859 62.100 0.007 0.000 0.980 12 T CB -0.337 68.535 68.868 0.007 0.000 1.044 12 T HN 0.238 nan 8.240 nan 0.000 0.501 13 D N 3.147 123.550 120.400 0.006 0.000 2.338 13 D HA 0.155 4.795 4.640 -0.000 0.000 0.255 13 D C -1.573 174.730 176.300 0.005 0.000 1.237 13 D CA -1.805 52.198 54.000 0.005 0.000 0.883 13 D CB 1.766 42.569 40.800 0.005 0.000 1.087 13 D HN -0.003 nan 8.370 nan 0.000 0.485 14 P HA -0.233 nan 4.420 nan 0.000 0.218 14 P C 1.173 178.476 177.300 0.004 0.000 1.165 14 P CA 1.293 64.395 63.100 0.004 0.000 0.922 14 P CB 0.225 31.927 31.700 0.004 0.000 0.794 15 E N -0.995 119.207 120.200 0.004 0.000 2.038 15 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 15 E C 1.924 178.527 176.600 0.004 0.000 1.000 15 E CA 1.583 57.985 56.400 0.004 0.000 0.803 15 E CB -0.443 29.259 29.700 0.003 0.000 0.750 15 E HN 0.134 nan 8.360 nan 0.000 0.448 16 M N 0.092 119.695 119.600 0.004 0.000 2.132 16 M HA -0.095 4.384 4.480 -0.000 0.000 0.263 16 M C 2.445 178.748 176.300 0.004 0.000 1.065 16 M CA 1.445 56.747 55.300 0.004 0.000 1.122 16 M CB -0.113 32.489 32.600 0.005 0.000 1.365 16 M HN 0.189 nan 8.290 nan 0.000 0.411 17 A N 0.495 123.318 122.820 0.005 0.000 1.933 17 A HA -0.071 4.248 4.320 -0.000 0.000 0.218 17 A C 2.374 179.960 177.584 0.004 0.000 1.175 17 A CA 1.920 53.960 52.037 0.005 0.000 0.628 17 A CB -0.930 18.073 19.000 0.005 0.000 0.814 17 A HN 0.497 nan 8.150 nan 0.000 0.444 18 A N -0.554 122.268 122.820 0.004 0.000 1.902 18 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 18 A C 2.224 179.810 177.584 0.003 0.000 1.181 18 A CA 1.765 53.805 52.037 0.004 0.000 0.623 18 A CB -0.950 18.052 19.000 0.003 0.000 0.818 18 A HN 0.392 nan 8.150 nan 0.000 0.443 19 V N 0.250 120.166 119.914 0.003 0.000 2.332 19 V HA -0.285 3.834 4.120 -0.000 0.000 0.248 19 V C 2.427 178.523 176.094 0.003 0.000 1.055 19 V CA 2.093 64.395 62.300 0.003 0.000 1.038 19 V CB -0.674 31.151 31.823 0.003 0.000 0.651 19 V HN 0.569 nan 8.190 nan 0.000 0.450 20 I N -0.527 120.046 120.570 0.004 0.000 2.142 20 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 20 I C 2.342 178.462 176.117 0.004 0.000 1.078 20 I CA 1.625 62.928 61.300 0.004 0.000 1.343 20 I CB -0.354 37.649 38.000 0.005 0.000 1.046 20 I HN 0.244 nan 8.210 nan 0.000 0.405 21 L N 0.700 121.925 121.223 0.004 0.000 2.079 21 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 21 L C 2.566 179.438 176.870 0.003 0.000 1.081 21 L CA 1.470 56.312 54.840 0.004 0.000 0.752 21 L CB -0.652 41.409 42.059 0.004 0.000 0.896 21 L HN 0.242 nan 8.230 nan 0.000 0.433 22 K N 0.767 121.169 120.400 0.003 0.000 2.209 22 K HA -0.127 4.192 4.320 -0.000 0.000 0.204 22 K C 1.840 178.441 176.600 0.002 0.000 1.048 22 K CA 1.380 57.669 56.287 0.003 0.000 0.940 22 K CB -0.055 32.446 32.500 0.002 0.000 0.729 22 K HN 0.242 nan 8.250 nan 0.000 0.451 23 A N 0.479 123.301 122.820 0.003 0.000 2.178 23 A HA 0.228 4.548 4.320 -0.000 0.000 0.211 23 A C 0.486 178.072 177.584 0.002 0.000 1.157 23 A CA -0.171 51.868 52.037 0.002 0.000 0.780 23 A CB -0.241 18.760 19.000 0.003 0.000 0.828 23 A HN 0.222 nan 8.150 nan 0.000 0.476 24 L N 1.690 122.915 121.223 0.003 0.000 2.461 24 L HA 0.205 4.545 4.340 -0.000 0.000 0.272 24 L C -1.584 175.287 176.870 0.002 0.000 1.197 24 L CA -1.450 53.391 54.840 0.003 0.000 0.836 24 L CB 0.108 42.169 42.059 0.003 0.000 1.105 24 L HN 0.252 nan 8.230 nan 0.000 0.477 25 P HA 0.169 nan 4.420 nan 0.000 0.278 25 P C -0.152 177.148 177.300 0.001 0.000 1.266 25 P CA -0.572 62.528 63.100 0.000 0.000 0.807 25 P CB 1.039 32.739 31.700 -0.000 0.000 1.094 26 E N -0.259 119.941 120.200 -0.000 0.000 2.150 26 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 26 E C 0.644 177.244 176.600 -0.000 0.000 0.985 26 E CA 0.904 57.304 56.400 -0.000 0.000 0.814 26 E CB 0.047 29.747 29.700 -0.001 0.000 0.752 26 E HN 0.575 nan 8.360 nan 0.000 0.466 27 A N 0.552 123.372 122.820 -0.001 0.000 2.593 27 A HA 0.524 4.843 4.320 -0.000 0.000 0.290 27 A C -2.706 174.877 177.584 -0.002 0.000 1.126 27 A CA -1.387 50.649 52.037 -0.001 0.000 0.695 27 A CB 0.650 19.649 19.000 -0.003 0.000 1.290 27 A HN -0.174 nan 8.150 nan 0.000 0.414 28 P HA 0.204 nan 4.420 nan 0.000 0.267 28 P C 0.307 177.603 177.300 -0.006 0.000 1.200 28 P CA -0.027 63.071 63.100 -0.003 0.000 0.772 28 P CB 0.339 32.037 31.700 -0.003 0.000 0.855 29 L N 0.941 122.161 121.223 -0.006 0.000 2.650 29 L HA 0.111 4.451 4.340 -0.000 0.000 0.235 29 L C 0.558 177.420 176.870 -0.014 0.000 1.149 29 L CA 0.918 55.753 54.840 -0.008 0.000 0.887 29 L CB -0.389 41.666 42.059 -0.006 0.000 1.021 29 L HN 0.446 nan 8.230 nan 0.000 0.441 30 D N -1.514 118.875 120.400 -0.018 0.000 2.746 30 D HA 0.121 4.761 4.640 -0.000 0.000 0.211 30 D C 0.371 176.653 176.300 -0.031 0.000 1.242 30 D CA -0.078 53.904 54.000 -0.030 0.000 0.790 30 D CB 1.743 42.522 40.800 -0.035 0.000 1.744 30 D HN -0.058 nan 8.370 nan 0.000 0.520 31 G N 2.125 110.901 108.800 -0.040 0.000 2.880 31 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.209 31 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.209 31 G C 0.765 175.638 174.900 -0.046 0.000 1.157 31 G CA -0.138 44.941 45.100 -0.035 0.000 0.779 31 G HN 0.348 nan 8.290 nan 0.000 0.539 32 N N 2.104 120.758 118.700 -0.077 0.000 2.807 32 N HA 0.006 4.746 4.740 -0.000 0.000 0.259 32 N C 0.849 176.329 175.510 -0.051 0.000 1.149 32 N CA -0.440 52.544 53.050 -0.110 0.000 1.042 32 N CB -0.373 37.959 38.487 -0.259 0.000 1.367 32 N HN 0.387 nan 8.380 nan 0.000 0.516 33 N N 1.412 120.106 118.700 -0.010 0.000 2.346 33 N HA -0.025 4.715 4.740 -0.000 0.000 0.225 33 N C -0.447 175.093 175.510 0.050 0.000 1.144 33 N CA -0.062 53.001 53.050 0.022 0.000 0.837 33 N CB 0.253 38.749 38.487 0.015 0.000 1.069 33 N HN 0.261 nan 8.380 nan 0.000 0.487 34 K N 1.659 122.107 120.400 0.080 0.000 2.354 34 K HA 0.143 4.463 4.320 -0.000 0.000 0.257 34 K C -0.041 176.682 176.600 0.205 0.000 1.062 34 K CA -0.588 55.771 56.287 0.119 0.000 0.971 34 K CB 0.747 33.322 32.500 0.124 0.000 1.305 34 K HN 0.121 nan 8.250 nan 0.000 0.449 35 M N 2.616 122.291 119.600 0.125 0.000 2.269 35 M HA 0.045 4.525 4.480 -0.000 0.000 0.350 35 M C 0.615 176.929 176.300 0.022 0.000 1.429 35 M CA 1.688 57.055 55.300 0.113 0.000 1.063 35 M CB -0.184 32.443 32.600 0.044 0.000 1.841 35 M HN 0.946 nan 8.290 nan 0.000 0.455 36 G N 5.614 114.391 108.800 -0.039 0.000 2.132 36 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.234 36 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.234 36 G C 0.064 174.669 174.900 -0.492 0.000 0.989 36 G CA 0.630 45.482 45.100 -0.413 0.000 0.676 36 G HN 1.025 nan 8.290 nan 0.000 0.522 37 Y N -0.061 120.198 120.300 -0.068 0.000 2.298 37 Y HA 0.047 4.597 4.550 -0.000 0.000 0.287 37 Y C 2.071 177.968 175.900 -0.005 0.000 1.164 37 Y CA 1.423 59.518 58.100 -0.008 0.000 1.229 37 Y CB -0.910 37.598 38.460 0.079 0.000 0.977 37 Y HN 0.648 nan 8.280 nan 0.000 0.538 38 F N -0.634 118.914 119.950 -0.670 0.000 2.797 38 F HA 0.439 4.966 4.527 -0.000 0.000 0.302 38 F C 0.051 175.768 175.800 -0.139 0.000 1.130 38 F CA -1.100 56.680 58.000 -0.366 0.000 1.387 38 F CB -0.900 37.759 39.000 -0.569 0.000 1.107 38 F HN -0.173 nan 8.300 nan 0.000 0.577 39 V N 1.347 120.892 119.914 -0.616 0.000 2.649 39 V HA 0.126 4.246 4.120 -0.000 0.000 0.292 39 V C 0.480 176.485 176.094 -0.148 0.000 1.055 39 V CA -0.523 61.573 62.300 -0.339 0.000 1.023 39 V CB 1.260 32.829 31.823 -0.423 0.000 0.992 39 V HN 0.237 nan 8.190 nan 0.000 0.480 40 T N 7.252 121.759 114.554 -0.078 0.000 2.727 40 T HA 0.255 4.604 4.350 -0.000 0.000 0.295 40 T C -2.274 172.366 174.700 -0.100 0.000 0.915 40 T CA -0.606 61.459 62.100 -0.058 0.000 1.066 40 T CB 0.618 69.469 68.868 -0.030 0.000 0.891 40 T HN 0.498 nan 8.240 nan 0.000 0.516 41 P HA 0.237 nan 4.420 nan 0.000 0.268 41 P C 0.654 177.851 177.300 -0.171 0.000 1.204 41 P CA -0.481 62.571 63.100 -0.081 0.000 0.768 41 P CB 0.783 32.481 31.700 -0.003 0.000 0.842 42 R N 3.435 123.726 120.500 -0.349 0.000 2.127 42 R HA 0.056 4.396 4.340 -0.000 0.000 0.217 42 R C 0.247 176.127 176.300 -0.700 0.000 1.074 42 R CA 1.295 56.981 56.100 -0.690 0.000 0.991 42 R CB -0.027 29.479 30.300 -1.322 0.000 0.895 42 R HN 0.497 nan 8.270 nan 0.000 0.450 43 W N 0.158 121.473 121.300 0.025 0.000 2.848 43 W HA 0.332 4.992 4.660 -0.000 0.000 0.396 43 W C 1.246 177.779 176.519 0.023 0.000 1.553 43 W CA -0.951 56.410 57.345 0.027 0.000 1.488 43 W CB 0.039 29.520 29.460 0.035 0.000 1.732 43 W HN -0.124 nan 8.180 nan 0.000 0.681 44 K N 0.293 120.858 120.400 0.275 0.000 2.020 44 K HA -0.152 4.167 4.320 -0.000 0.000 0.212 44 K C 0.782 177.459 176.600 0.127 0.000 1.050 44 K CA 1.541 57.920 56.287 0.153 0.000 0.929 44 K CB -0.069 32.506 32.500 0.125 0.000 0.714 44 K HN 0.166 nan 8.250 nan 0.000 0.443 45 R N 0.204 120.795 120.500 0.152 0.000 2.854 45 R HA 0.279 4.619 4.340 -0.000 0.000 0.271 45 R C -0.913 175.473 176.300 0.143 0.000 0.996 45 R CA -1.051 55.119 56.100 0.116 0.000 0.961 45 R CB 1.282 31.636 30.300 0.089 0.000 1.182 45 R HN -0.057 nan 8.270 nan 0.000 0.479 46 L N 1.531 122.811 121.223 0.094 0.000 2.490 46 L HA 0.077 4.417 4.340 -0.000 0.000 0.274 46 L C 0.112 177.047 176.870 0.108 0.000 1.201 46 L CA 0.845 55.734 54.840 0.081 0.000 0.869 46 L CB 0.806 42.873 42.059 0.014 0.000 1.123 46 L HN 0.784 nan 8.230 nan 0.000 0.484 47 T N 0.005 114.651 114.554 0.154 0.000 2.943 47 T HA 0.286 4.635 4.350 -0.000 0.000 0.284 47 T C 0.784 175.531 174.700 0.078 0.000 1.015 47 T CA -0.295 61.900 62.100 0.157 0.000 1.042 47 T CB 1.212 70.244 68.868 0.273 0.000 1.055 47 T HN 0.768 nan 8.240 nan 0.000 0.500 48 E N 0.133 120.376 120.200 0.072 0.000 2.085 48 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 48 E C 1.536 178.034 176.600 -0.170 0.000 0.994 48 E CA 1.319 57.693 56.400 -0.044 0.000 0.801 48 E CB -0.295 29.429 29.700 0.040 0.000 0.743 48 E HN 0.788 nan 8.360 nan 0.000 0.453 49 Y N 1.626 121.874 120.300 -0.087 0.000 2.128 49 Y HA -0.238 4.311 4.550 -0.000 0.000 0.284 49 Y C 1.735 177.585 175.900 -0.084 0.000 1.154 49 Y CA 2.289 60.361 58.100 -0.047 0.000 1.149 49 Y CB -0.292 38.300 38.460 0.219 0.000 0.976 49 Y HN 0.084 nan 8.280 nan 0.000 0.505 50 E N 0.320 120.338 120.200 -0.304 0.000 2.047 50 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 50 E C 2.473 178.857 176.600 -0.361 0.000 0.987 50 E CA 0.977 57.123 56.400 -0.423 0.000 0.799 50 E CB -0.443 29.154 29.700 -0.170 0.000 0.752 50 E HN 0.558 nan 8.360 nan 0.000 0.449 51 A N 1.581 124.244 122.820 -0.262 0.000 1.883 51 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 51 A C 2.212 179.632 177.584 -0.273 0.000 1.186 51 A CA 1.313 53.201 52.037 -0.249 0.000 0.624 51 A CB -0.752 18.139 19.000 -0.181 0.000 0.822 51 A HN 0.150 nan 8.150 nan 0.000 0.444 52 L N -1.007 120.006 121.223 -0.349 0.000 2.478 52 L HA -0.046 4.294 4.340 -0.000 0.000 0.223 52 L C 2.166 178.868 176.870 -0.279 0.000 1.140 52 L CA 1.231 55.857 54.840 -0.356 0.000 0.842 52 L CB -0.386 41.308 42.059 -0.608 0.000 0.953 52 L HN 0.384 nan 8.230 nan 0.000 0.452 53 T N -1.753 112.605 114.554 -0.327 0.000 3.151 53 T HA 0.114 4.464 4.350 -0.000 0.000 0.239 53 T C 0.740 175.287 174.700 -0.254 0.000 0.979 53 T CA -0.210 61.721 62.100 -0.282 0.000 1.194 53 T CB 0.158 68.791 68.868 -0.392 0.000 0.982 53 T HN -0.152 nan 8.240 nan 0.000 0.428 54 V N 3.494 123.196 119.914 -0.353 0.000 2.539 54 V HA -0.023 4.096 4.120 -0.000 0.000 0.300 54 V C 0.315 176.180 176.094 -0.382 0.000 1.019 54 V CA 0.578 62.620 62.300 -0.429 0.000 1.160 54 V CB -1.274 30.187 31.823 -0.603 0.000 0.901 54 V HN 0.667 nan 8.190 nan 0.000 0.481 55 Y N 1.177 121.378 120.300 -0.166 0.000 4.943 55 Y HA -0.287 4.262 4.550 -0.000 0.000 0.258 55 Y C 1.661 177.511 175.900 -0.083 0.000 0.930 55 Y CA 0.608 58.546 58.100 -0.270 0.000 1.902 55 Y CB -2.192 36.109 38.460 -0.266 0.000 1.386 55 Y HN 0.684 nan 8.280 nan 0.000 0.558 56 A N -0.104 122.752 122.820 0.060 0.000 2.015 56 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 56 A C 1.330 178.951 177.584 0.063 0.000 1.163 56 A CA 1.181 53.241 52.037 0.038 0.000 0.646 56 A CB -0.155 18.835 19.000 -0.017 0.000 0.806 56 A HN 0.515 nan 8.150 nan 0.000 0.448 57 Q N 0.976 120.832 119.800 0.093 0.000 2.307 57 Q HA 0.193 4.533 4.340 -0.000 0.000 0.259 57 Q C -2.139 173.959 176.000 0.164 0.000 0.998 57 Q CA -2.177 53.645 55.803 0.031 0.000 0.923 57 Q CB 0.904 29.528 28.738 -0.191 0.000 1.196 57 Q HN 0.216 nan 8.270 nan 0.000 0.416 58 P HA -0.036 nan 4.420 nan 0.000 0.262 58 P C -0.933 176.510 177.300 0.238 0.000 1.647 58 P CA 0.037 63.274 63.100 0.227 0.000 0.865 58 P CB -0.113 31.761 31.700 0.289 0.000 1.834 59 N N 0.988 119.816 118.700 0.214 0.000 2.508 59 N HA 0.282 5.022 4.740 -0.000 0.000 0.264 59 N C 0.463 175.899 175.510 -0.122 0.000 1.216 59 N CA -0.005 53.093 53.050 0.079 0.000 0.943 59 N CB 0.678 39.265 38.487 0.166 0.000 1.113 59 N HN 0.185 nan 8.380 nan 0.000 0.447 60 A N 0.571 123.153 122.820 -0.397 0.000 2.264 60 A HA 0.240 4.560 4.320 -0.000 0.000 0.304 60 A C 0.830 178.291 177.584 -0.203 0.000 1.100 60 A CA -0.558 51.296 52.037 -0.305 0.000 0.839 60 A CB 0.294 19.089 19.000 -0.342 0.000 1.121 60 A HN 0.742 nan 8.150 nan 0.000 0.496 61 D N 0.210 120.623 120.400 0.021 0.000 2.271 61 D HA -0.232 4.408 4.640 -0.000 0.000 0.207 61 D C 1.312 177.707 176.300 0.158 0.000 0.983 61 D CA 1.630 55.691 54.000 0.102 0.000 0.878 61 D CB -0.458 40.430 40.800 0.147 0.000 0.920 61 D HN 0.805 nan 8.370 nan 0.000 0.479 62 W N 0.671 122.024 121.300 0.088 0.000 2.961 62 W HA 0.249 4.909 4.660 -0.000 0.000 0.240 62 W C -0.120 176.490 176.519 0.151 0.000 1.305 62 W CA -0.542 56.864 57.345 0.102 0.000 1.465 62 W CB -0.633 28.869 29.460 0.071 0.000 1.135 62 W HN -0.093 nan 8.180 nan 0.000 0.688 63 I N 2.131 122.640 120.570 -0.101 0.000 2.405 63 I HA 0.333 4.503 4.170 -0.000 0.000 0.280 63 I C 0.732 176.963 176.117 0.190 0.000 1.027 63 I CA -1.103 60.196 61.300 -0.001 0.000 1.161 63 I CB 0.897 38.767 38.000 -0.217 0.000 1.300 63 I HN -0.156 nan 8.210 nan 0.000 0.463 64 A N 4.823 127.806 122.820 0.272 0.000 2.407 64 A HA 0.123 4.443 4.320 -0.000 0.000 0.303 64 A C 1.461 179.223 177.584 0.297 0.000 0.910 64 A CA 1.434 53.608 52.037 0.227 0.000 1.219 64 A CB -0.782 18.260 19.000 0.069 0.000 0.726 64 A HN 1.375 nan 8.150 nan 0.000 0.375 65 G N 1.629 110.599 108.800 0.284 0.000 2.232 65 G HA2 0.073 4.033 3.960 -0.000 0.000 0.226 65 G HA3 0.073 4.033 3.960 -0.000 0.000 0.226 65 G C 1.229 176.392 174.900 0.438 0.000 0.996 65 G CA 0.467 45.818 45.100 0.418 0.000 0.626 65 G HN 2.290 nan 8.290 nan 0.000 0.509 66 G N -0.330 108.696 108.800 0.378 0.000 2.614 66 G HA2 0.486 4.446 3.960 -0.000 0.000 0.239 66 G HA3 0.486 4.446 3.960 -0.000 0.000 0.239 66 G C 1.007 175.919 174.900 0.022 0.000 1.240 66 G CA 0.120 45.350 45.100 0.217 0.000 0.842 66 G HN 0.704 nan 8.290 nan 0.000 0.584 67 L N 0.034 121.199 121.223 -0.096 0.000 2.701 67 L HA 0.229 4.569 4.340 -0.000 0.000 0.238 67 L C 0.859 177.686 176.870 -0.072 0.000 1.106 67 L CA -0.260 54.490 54.840 -0.150 0.000 0.898 67 L CB 0.071 41.920 42.059 -0.350 0.000 1.188 67 L HN 0.415 nan 8.230 nan 0.000 0.508 68 D N 0.321 120.676 120.400 -0.075 0.000 2.447 68 D HA 0.174 4.814 4.640 -0.000 0.000 0.265 68 D C -0.854 175.467 176.300 0.035 0.000 1.250 68 D CA -0.187 53.753 54.000 -0.100 0.000 1.046 68 D CB 1.300 41.970 40.800 -0.216 0.000 1.095 68 D HN 0.019 nan 8.370 nan 0.000 0.555 69 W N -1.149 120.126 121.300 -0.043 0.000 3.083 69 W HA 0.509 5.169 4.660 -0.000 0.000 0.333 69 W C -0.250 176.280 176.519 0.018 0.000 1.217 69 W CA -0.864 56.488 57.345 0.011 0.000 1.170 69 W CB 0.211 29.674 29.460 0.004 0.000 1.437 69 W HN 0.768 nan 8.180 nan 0.000 0.557 70 G N 1.493 110.542 108.800 0.415 0.000 2.746 70 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.685 70 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.685 70 G C -1.027 173.933 174.900 0.099 0.000 1.350 70 G CA -0.262 44.975 45.100 0.228 0.000 0.837 70 G HN 0.817 nan 8.290 nan 0.000 0.564 71 D N -0.725 119.689 120.400 0.023 0.000 2.398 71 D HA 0.462 5.102 4.640 -0.000 0.000 0.247 71 D C 0.753 177.030 176.300 -0.038 0.000 1.227 71 D CA -0.343 53.655 54.000 -0.003 0.000 0.980 71 D CB 0.351 41.143 40.800 -0.015 0.000 1.106 71 D HN 0.438 nan 8.370 nan 0.000 0.493 72 W N -0.571 120.869 121.300 0.233 0.000 2.079 72 W HA 0.085 4.745 4.660 -0.000 0.000 0.354 72 W C 2.080 178.624 176.519 0.041 0.000 1.302 72 W CA -0.033 57.389 57.345 0.128 0.000 1.281 72 W CB 0.371 29.908 29.460 0.129 0.000 1.165 72 W HN 0.404 nan 8.180 nan 0.000 0.603 73 T N -2.010 112.709 114.554 0.275 0.000 2.937 73 T HA -0.075 4.275 4.350 -0.000 0.000 0.260 73 T C 0.425 175.172 174.700 0.079 0.000 1.051 73 T CA 0.626 62.797 62.100 0.118 0.000 1.141 73 T CB 0.062 68.970 68.868 0.067 0.000 0.879 73 T HN 0.467 nan 8.240 nan 0.000 0.459 74 Q N 0.258 120.099 119.800 0.068 0.000 2.285 74 Q HA 0.497 4.836 4.340 -0.000 0.000 0.269 74 Q C -1.558 174.416 176.000 -0.044 0.000 1.030 74 Q CA -0.834 54.959 55.803 -0.017 0.000 0.788 74 Q CB 1.785 30.474 28.738 -0.082 0.000 1.266 74 Q HN 0.282 nan 8.270 nan 0.000 0.438 75 K N 1.905 122.286 120.400 -0.032 0.000 2.316 75 K HA 0.479 4.799 4.320 -0.000 0.000 0.234 75 K C -0.759 175.807 176.600 -0.056 0.000 1.054 75 K CA -0.806 55.481 56.287 0.000 0.000 0.879 75 K CB 0.957 33.543 32.500 0.143 0.000 1.252 75 K HN 0.340 nan 8.250 nan 0.000 0.471 76 F N 1.244 121.160 119.950 -0.056 0.000 2.444 76 F HA 0.072 4.598 4.527 -0.000 0.000 0.331 76 F C 1.360 177.149 175.800 -0.018 0.000 1.167 76 F CA -0.035 57.950 58.000 -0.025 0.000 1.262 76 F CB 0.282 39.285 39.000 0.005 0.000 1.196 76 F HN 0.237 nan 8.300 nan 0.000 0.583 77 H N 1.092 120.278 119.070 0.194 0.000 3.034 77 H HA 0.164 4.720 4.556 -0.000 0.000 0.324 77 H C 1.136 176.528 175.328 0.108 0.000 1.015 77 H CA 1.454 57.567 56.048 0.109 0.000 1.429 77 H CB 0.379 30.189 29.762 0.080 0.000 1.429 77 H HN 0.873 nan 8.280 nan 0.000 0.585 78 G N 2.066 110.959 108.800 0.155 0.000 2.279 78 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.223 78 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.223 78 G C 0.980 175.928 174.900 0.081 0.000 1.015 78 G CA 0.283 45.446 45.100 0.105 0.000 0.621 78 G HN 1.314 nan 8.290 nan 0.000 0.506 79 G N -0.650 108.211 108.800 0.103 0.000 2.211 79 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.201 79 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.201 79 G C 0.284 175.265 174.900 0.135 0.000 0.997 79 G CA 1.031 46.189 45.100 0.097 0.000 0.652 79 G HN 0.981 nan 8.290 nan 0.000 0.500 80 R N 2.172 122.753 120.500 0.136 0.000 2.502 80 R HA 0.237 4.577 4.340 -0.000 0.000 0.292 80 R C -1.874 174.596 176.300 0.283 0.000 0.998 80 R CA -0.423 55.742 56.100 0.109 0.000 1.056 80 R CB 0.374 30.579 30.300 -0.159 0.000 0.939 80 R HN 0.234 nan 8.270 nan 0.000 0.411 81 P HA 0.033 nan 4.420 nan 0.000 0.274 81 P C -0.039 177.350 177.300 0.147 0.000 1.237 81 P CA -0.191 63.156 63.100 0.411 0.000 0.793 81 P CB 0.962 33.111 31.700 0.749 0.000 0.977 82 S N 0.186 115.634 115.700 -0.421 0.000 2.365 82 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 82 S C 0.415 174.519 174.600 -0.826 0.000 1.039 82 S CA 1.159 58.810 58.200 -0.915 0.000 1.033 82 S CB -0.324 61.779 63.200 -1.828 0.000 0.887 82 S HN 0.556 nan 8.310 nan 0.000 0.447 83 W N -0.189 120.891 121.300 -0.367 0.000 3.138 83 W HA 0.614 5.274 4.660 -0.000 0.000 0.331 83 W C 0.069 176.722 176.519 0.223 0.000 1.166 83 W CA -0.911 56.386 57.345 -0.080 0.000 1.212 83 W CB 1.493 30.868 29.460 -0.142 0.000 1.399 83 W HN 0.176 nan 8.180 nan 0.000 0.514 84 G N 1.255 110.289 108.800 0.390 0.000 2.660 84 G HA2 0.139 4.099 3.960 -0.000 0.000 0.290 84 G HA3 0.139 4.099 3.960 -0.000 0.000 0.290 84 G C 0.148 175.233 174.900 0.307 0.000 1.432 84 G CA -0.631 44.720 45.100 0.419 0.000 0.807 84 G HN 0.352 nan 8.290 nan 0.000 0.485 85 N N 0.169 119.078 118.700 0.349 0.000 2.364 85 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 85 N C 1.820 177.493 175.510 0.271 0.000 1.022 85 N CA 1.421 54.656 53.050 0.308 0.000 0.883 85 N CB 0.160 38.837 38.487 0.317 0.000 0.965 85 N HN 0.871 nan 8.380 nan 0.000 0.438 86 E N 0.585 120.939 120.200 0.258 0.000 2.515 86 E HA -0.075 4.275 4.350 -0.000 0.000 0.201 86 E C 0.879 177.600 176.600 0.201 0.000 1.071 86 E CA 0.986 57.509 56.400 0.204 0.000 0.880 86 E CB -0.412 29.392 29.700 0.173 0.000 0.828 86 E HN 0.301 nan 8.360 nan 0.000 0.540 87 T N -2.433 112.272 114.554 0.251 0.000 3.107 87 T HA 0.080 4.430 4.350 -0.000 0.000 0.249 87 T C 0.461 175.347 174.700 0.310 0.000 1.096 87 T CA 0.148 62.425 62.100 0.295 0.000 1.012 87 T CB 0.684 69.759 68.868 0.345 0.000 0.977 87 T HN 0.072 nan 8.240 nan 0.000 0.527 88 T N 0.113 114.806 114.554 0.231 0.000 2.942 88 T HA 0.290 4.639 4.350 -0.000 0.000 0.327 88 T C -0.189 174.636 174.700 0.209 0.000 1.360 88 T CA -0.593 61.572 62.100 0.109 0.000 1.055 88 T CB 1.922 70.662 68.868 -0.213 0.000 1.261 88 T HN -0.070 nan 8.240 nan 0.000 0.485 89 E N 2.044 122.402 120.200 0.263 0.000 2.299 89 E HA 0.140 4.490 4.350 -0.000 0.000 0.193 89 E C 0.663 177.445 176.600 0.302 0.000 0.998 89 E CA 0.253 56.823 56.400 0.283 0.000 0.851 89 E CB 0.158 30.027 29.700 0.281 0.000 0.795 89 E HN 0.552 nan 8.360 nan 0.000 0.492 90 L N 1.940 123.315 121.223 0.254 0.000 2.439 90 L HA 0.140 4.479 4.340 -0.000 0.000 0.269 90 L C 0.722 177.727 176.870 0.225 0.000 1.179 90 L CA 0.154 55.130 54.840 0.227 0.000 0.828 90 L CB 0.357 42.541 42.059 0.209 0.000 1.106 90 L HN -0.179 nan 8.230 nan 0.000 0.467 91 R N 0.833 121.327 120.500 -0.009 0.000 2.795 91 R HA 0.667 5.007 4.340 -0.000 0.000 0.275 91 R C -0.695 175.170 176.300 -0.727 0.000 0.981 91 R CA -0.583 55.227 56.100 -0.484 0.000 0.917 91 R CB 2.256 31.912 30.300 -1.073 0.000 1.202 91 R HN 0.643 nan 8.270 nan 0.000 0.469 92 T N -1.026 113.023 114.554 -0.842 0.000 2.762 92 T HA 0.257 4.607 4.350 -0.000 0.000 0.301 92 T C 0.318 174.858 174.700 -0.267 0.000 1.299 92 T CA -0.459 61.308 62.100 -0.556 0.000 1.005 92 T CB 1.606 69.931 68.868 -0.905 0.000 1.377 92 T HN 0.114 nan 8.240 nan 0.000 0.504 93 V N 1.117 121.008 119.914 -0.037 0.000 3.052 93 V HA 0.299 4.418 4.120 -0.000 0.000 0.254 93 V C 0.247 176.337 176.094 -0.006 0.000 1.100 93 V CA 1.015 63.353 62.300 0.065 0.000 1.112 93 V CB -0.004 31.873 31.823 0.090 0.000 0.738 93 V HN 0.803 nan 8.190 nan 0.000 0.469 94 D N -2.406 117.924 120.400 -0.117 0.000 2.548 94 D HA 0.104 4.744 4.640 -0.000 0.000 0.214 94 D C -0.312 175.929 176.300 -0.098 0.000 1.345 94 D CA -0.523 53.473 54.000 -0.007 0.000 0.945 94 D CB 0.621 41.476 40.800 0.091 0.000 1.499 94 D HN 0.109 nan 8.370 nan 0.000 0.579 95 W N 2.269 123.561 121.300 -0.013 0.000 2.699 95 W HA 0.061 4.721 4.660 -0.000 0.000 0.249 95 W C 1.401 177.713 176.519 -0.345 0.000 1.280 95 W CA -0.041 57.181 57.345 -0.205 0.000 1.345 95 W CB 0.060 29.308 29.460 -0.353 0.000 1.128 95 W HN 0.373 nan 8.180 nan 0.000 0.642 96 F N -0.061 119.953 119.950 0.106 0.000 2.660 96 F HA 0.169 4.696 4.527 -0.000 0.000 0.302 96 F C 2.017 177.763 175.800 -0.090 0.000 1.103 96 F CA 0.339 58.303 58.000 -0.061 0.000 1.340 96 F CB -0.444 38.404 39.000 -0.254 0.000 1.048 96 F HN -0.213 nan 8.300 nan 0.000 0.551 97 K N -0.055 120.404 120.400 0.100 0.000 2.155 97 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 97 K C 1.164 177.785 176.600 0.033 0.000 1.052 97 K CA 0.370 56.677 56.287 0.033 0.000 0.948 97 K CB -0.139 32.367 32.500 0.010 0.000 0.728 97 K HN 0.277 nan 8.250 nan 0.000 0.448 98 H N 0.969 120.030 119.070 -0.015 0.000 3.016 98 H HA -0.001 4.555 4.556 -0.000 0.000 0.345 98 H C -0.696 174.651 175.328 0.032 0.000 1.066 98 H CA 0.488 56.541 56.048 0.007 0.000 1.390 98 H CB 0.542 30.318 29.762 0.023 0.000 1.344 98 H HN 0.023 nan 8.280 nan 0.000 0.605 99 R N 3.115 123.259 120.500 -0.594 0.000 2.522 99 R HA 0.061 4.401 4.340 -0.000 0.000 0.283 99 R C -1.344 174.784 176.300 -0.286 0.000 1.074 99 R CA -0.855 55.078 56.100 -0.278 0.000 0.925 99 R CB 1.339 31.565 30.300 -0.123 0.000 1.205 99 R HN 0.749 nan 8.270 nan 0.000 0.436 100 D N 3.978 124.326 120.400 -0.087 0.000 2.339 100 D HA 0.158 4.798 4.640 -0.000 0.000 0.256 100 D C -1.507 174.831 176.300 0.064 0.000 1.214 100 D CA -1.940 52.052 54.000 -0.013 0.000 0.877 100 D CB 1.404 42.165 40.800 -0.065 0.000 1.111 100 D HN 0.102 nan 8.370 nan 0.000 0.478 101 P HA -0.086 nan 4.420 nan 0.000 0.219 101 P C 1.130 178.419 177.300 -0.017 0.000 1.146 101 P CA 0.918 64.123 63.100 0.176 0.000 0.808 101 P CB 0.185 31.986 31.700 0.168 0.000 0.779 102 L N -1.707 119.490 121.223 -0.042 0.000 2.591 102 L HA 0.151 4.491 4.340 -0.000 0.000 0.228 102 L C 0.602 177.342 176.870 -0.217 0.000 1.133 102 L CA 0.046 54.830 54.840 -0.094 0.000 0.880 102 L CB -0.581 41.472 42.059 -0.010 0.000 1.033 102 L HN -0.104 nan 8.230 nan 0.000 0.450 103 R N 0.610 120.863 120.500 -0.413 0.000 3.416 103 R HA -0.188 4.152 4.340 -0.000 0.000 0.263 103 R C -0.307 175.624 176.300 -0.615 0.000 1.053 103 R CA 0.384 55.951 56.100 -0.888 0.000 0.705 103 R CB -1.879 28.169 30.300 -0.420 0.000 1.124 103 R HN 0.413 nan 8.270 nan 0.000 0.444 104 R N 1.751 122.034 120.500 -0.361 0.000 2.242 104 R HA 0.150 4.490 4.340 -0.000 0.000 0.334 104 R C 0.592 177.143 176.300 0.418 0.000 1.071 104 R CA -0.160 55.973 56.100 0.055 0.000 0.922 104 R CB 0.441 30.849 30.300 0.180 0.000 1.023 104 R HN 0.285 nan 8.270 nan 0.000 0.458 105 W N 2.382 123.876 121.300 0.324 0.000 2.630 105 W HA 0.248 4.908 4.660 -0.000 0.000 0.365 105 W C 1.173 177.936 176.519 0.406 0.000 1.270 105 W CA -0.954 56.632 57.345 0.403 0.000 1.291 105 W CB -0.372 29.289 29.460 0.335 0.000 1.440 105 W HN 0.496 nan 8.180 nan 0.000 0.652 106 H N 0.970 120.344 119.070 0.508 0.000 2.265 106 H HA -0.229 4.327 4.556 -0.000 0.000 0.293 106 H C 2.148 177.402 175.328 -0.123 0.000 1.089 106 H CA 3.497 59.694 56.048 0.247 0.000 1.244 106 H CB -0.525 29.401 29.762 0.272 0.000 1.355 106 H HN 0.537 nan 8.280 nan 0.000 0.485 107 A N 1.310 123.944 122.820 -0.310 0.000 1.869 107 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 107 A C -0.064 177.217 177.584 -0.506 0.000 1.203 107 A CA 2.342 54.080 52.037 -0.498 0.000 0.638 107 A CB -1.632 16.844 19.000 -0.873 0.000 0.831 107 A HN 0.447 nan 8.150 nan 0.000 0.450 108 P HA -0.162 nan 4.420 nan 0.000 0.217 108 P C 1.465 178.588 177.300 -0.296 0.000 1.150 108 P CA 1.305 64.154 63.100 -0.418 0.000 0.832 108 P CB -0.187 31.264 31.700 -0.415 0.000 0.787 109 Y N 1.220 121.243 120.300 -0.462 0.000 2.114 109 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 109 Y C 2.033 177.647 175.900 -0.476 0.000 1.143 109 Y CA 1.633 59.401 58.100 -0.553 0.000 1.135 109 Y CB -1.069 36.792 38.460 -0.998 0.000 0.980 109 Y HN -0.186 nan 8.280 nan 0.000 0.499 110 V N -0.861 118.757 119.914 -0.494 0.000 2.667 110 V HA -0.161 3.958 4.120 -0.000 0.000 0.252 110 V C 2.256 178.181 176.094 -0.282 0.000 1.065 110 V CA 2.004 64.052 62.300 -0.422 0.000 1.083 110 V CB -0.926 30.733 31.823 -0.273 0.000 0.692 110 V HN 0.370 nan 8.190 nan 0.000 0.468 111 K N 0.711 120.963 120.400 -0.248 0.000 2.002 111 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 111 K C 1.895 178.401 176.600 -0.157 0.000 1.048 111 K CA 2.271 58.458 56.287 -0.167 0.000 0.930 111 K CB -0.335 32.068 32.500 -0.163 0.000 0.714 111 K HN 0.484 nan 8.250 nan 0.000 0.438 112 D N 0.472 120.749 120.400 -0.205 0.000 2.117 112 D HA -0.155 4.484 4.640 -0.000 0.000 0.197 112 D C 1.784 177.988 176.300 -0.160 0.000 0.987 112 D CA 1.157 55.058 54.000 -0.165 0.000 0.829 112 D CB -0.028 40.663 40.800 -0.181 0.000 0.961 112 D HN 0.259 nan 8.370 nan 0.000 0.460 113 K N 0.351 120.577 120.400 -0.291 0.000 2.097 113 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 113 K C 1.953 178.521 176.600 -0.054 0.000 1.050 113 K CA 1.055 57.198 56.287 -0.239 0.000 0.938 113 K CB -0.003 32.217 32.500 -0.467 0.000 0.718 113 K HN 0.045 nan 8.250 nan 0.000 0.442 114 A N 1.385 124.175 122.820 -0.049 0.000 1.930 114 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 114 A C 1.760 179.420 177.584 0.127 0.000 1.175 114 A CA 1.525 53.612 52.037 0.083 0.000 0.627 114 A CB -0.381 18.643 19.000 0.041 0.000 0.815 114 A HN 0.455 nan 8.150 nan 0.000 0.443 115 E N -0.162 120.071 120.200 0.054 0.000 2.051 115 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 115 E C 1.968 178.652 176.600 0.139 0.000 0.991 115 E CA 1.458 57.896 56.400 0.063 0.000 0.799 115 E CB -0.230 29.474 29.700 0.006 0.000 0.748 115 E HN 0.745 nan 8.360 nan 0.000 0.449 116 E N 0.448 120.736 120.200 0.147 0.000 2.110 116 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 116 E C 1.684 178.477 176.600 0.322 0.000 0.988 116 E CA 0.952 57.479 56.400 0.212 0.000 0.804 116 E CB -0.219 29.580 29.700 0.165 0.000 0.745 116 E HN 0.434 nan 8.360 nan 0.000 0.458 117 W N 1.652 122.992 121.300 0.067 0.000 2.354 117 W HA -0.194 4.465 4.660 -0.000 0.000 0.315 117 W C 1.918 178.487 176.519 0.084 0.000 1.206 117 W CA 0.774 58.160 57.345 0.067 0.000 1.290 117 W CB 0.043 29.521 29.460 0.030 0.000 1.152 117 W HN -0.041 nan 8.180 nan 0.000 0.489 118 R N -0.534 120.016 120.500 0.083 0.000 2.096 118 R HA -0.229 4.110 4.340 -0.000 0.000 0.235 118 R C 2.078 178.387 176.300 0.015 0.000 1.127 118 R CA 1.660 57.703 56.100 -0.095 0.000 0.968 118 R CB -1.331 28.963 30.300 -0.010 0.000 0.861 118 R HN 0.332 nan 8.270 nan 0.000 0.440 119 Y N 2.010 122.312 120.300 0.003 0.000 2.263 119 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 119 Y C 2.169 178.125 175.900 0.094 0.000 1.130 119 Y CA 1.236 59.364 58.100 0.047 0.000 1.179 119 Y CB -0.527 37.980 38.460 0.080 0.000 0.998 119 Y HN -0.107 nan 8.280 nan 0.000 0.532 120 T N 0.272 114.859 114.554 0.055 0.000 2.699 120 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 120 T C 1.482 176.070 174.700 -0.186 0.000 1.036 120 T CA 1.834 63.940 62.100 0.010 0.000 1.147 120 T CB -0.456 68.594 68.868 0.304 0.000 0.862 120 T HN 0.405 nan 8.240 nan 0.000 0.446 121 D N 0.497 120.730 120.400 -0.278 0.000 2.084 121 D HA -0.067 4.572 4.640 -0.000 0.000 0.194 121 D C 2.393 178.548 176.300 -0.241 0.000 0.990 121 D CA 1.194 54.987 54.000 -0.346 0.000 0.826 121 D CB -0.109 40.418 40.800 -0.455 0.000 0.971 121 D HN 0.174 nan 8.370 nan 0.000 0.453 122 R N -1.087 119.318 120.500 -0.159 0.000 2.083 122 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 122 R C 2.281 178.480 176.300 -0.169 0.000 1.137 122 R CA 1.478 57.525 56.100 -0.088 0.000 0.951 122 R CB -0.707 29.639 30.300 0.077 0.000 0.851 122 R HN 0.242 nan 8.270 nan 0.000 0.434 123 F N 1.110 120.771 119.950 -0.480 0.000 2.065 123 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 123 F C 1.679 177.166 175.800 -0.522 0.000 1.112 123 F CA 1.673 59.281 58.000 -0.654 0.000 1.212 123 F CB -0.474 37.738 39.000 -1.313 0.000 0.975 123 F HN -0.040 nan 8.300 nan 0.000 0.476 124 L N -0.066 120.676 121.223 -0.802 0.000 2.079 124 L HA -0.262 4.077 4.340 -0.000 0.000 0.210 124 L C 2.543 179.175 176.870 -0.396 0.000 1.081 124 L CA 1.651 55.962 54.840 -0.882 0.000 0.752 124 L CB -0.876 40.674 42.059 -0.848 0.000 0.896 124 L HN 0.295 nan 8.230 nan 0.000 0.433 125 Q N -0.565 119.081 119.800 -0.257 0.000 2.224 125 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 125 Q C 2.260 178.192 176.000 -0.113 0.000 0.970 125 Q CA 1.179 56.917 55.803 -0.107 0.000 0.865 125 Q CB -0.180 28.504 28.738 -0.090 0.000 0.922 125 Q HN 0.618 nan 8.270 nan 0.000 0.445 126 G N -0.221 108.463 108.800 -0.193 0.000 2.396 126 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.214 126 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.214 126 G C 1.143 175.935 174.900 -0.180 0.000 1.166 126 G CA 0.240 45.246 45.100 -0.156 0.000 0.793 126 G HN 0.330 nan 8.290 nan 0.000 0.533 127 Y N 2.852 122.868 120.300 -0.474 0.000 2.128 127 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 127 Y C 3.206 179.025 175.900 -0.135 0.000 1.154 127 Y CA 2.321 60.173 58.100 -0.413 0.000 1.149 127 Y CB -0.170 37.824 38.460 -0.776 0.000 0.976 127 Y HN 0.319 nan 8.280 nan 0.000 0.505 128 S N 0.165 115.964 115.700 0.165 0.000 2.368 128 S HA -0.195 4.274 4.470 -0.000 0.000 0.225 128 S C 2.194 176.762 174.600 -0.052 0.000 1.030 128 S CA 0.963 59.234 58.200 0.119 0.000 0.999 128 S CB -1.117 62.210 63.200 0.213 0.000 0.844 128 S HN 0.510 nan 8.310 nan 0.000 0.459 129 A N 1.603 124.388 122.820 -0.059 0.000 1.968 129 A HA -0.008 4.311 4.320 -0.000 0.000 0.217 129 A C 1.883 179.405 177.584 -0.103 0.000 1.169 129 A CA 1.513 53.507 52.037 -0.072 0.000 0.638 129 A CB -0.801 18.165 19.000 -0.057 0.000 0.812 129 A HN 0.481 nan 8.150 nan 0.000 0.446 130 D N -0.952 119.359 120.400 -0.149 0.000 2.363 130 D HA 0.183 4.823 4.640 -0.000 0.000 0.226 130 D C 1.329 177.511 176.300 -0.197 0.000 1.020 130 D CA 1.015 54.919 54.000 -0.161 0.000 0.892 130 D CB -0.290 40.403 40.800 -0.178 0.000 0.900 130 D HN 0.484 nan 8.370 nan 0.000 0.531 131 G N 1.118 109.785 108.800 -0.222 0.000 2.321 131 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.287 131 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.287 131 G C 0.947 175.690 174.900 -0.260 0.000 1.018 131 G CA 0.729 45.704 45.100 -0.208 0.000 0.855 131 G HN 0.435 nan 8.290 nan 0.000 0.507 132 Q N -1.164 118.355 119.800 -0.469 0.000 2.291 132 Q HA 0.031 4.371 4.340 -0.000 0.000 0.205 132 Q C 2.572 178.428 176.000 -0.239 0.000 0.970 132 Q CA 1.029 56.582 55.803 -0.417 0.000 0.876 132 Q CB -0.038 28.324 28.738 -0.627 0.000 0.935 132 Q HN 0.657 nan 8.270 nan 0.000 0.455 133 I N 1.301 121.738 120.570 -0.221 0.000 2.530 133 I HA -0.278 3.892 4.170 -0.000 0.000 0.257 133 I C 1.793 177.932 176.117 0.037 0.000 1.179 133 I CA 1.281 62.610 61.300 0.048 0.000 1.440 133 I CB -0.084 37.960 38.000 0.074 0.000 1.087 133 I HN 0.053 nan 8.210 nan 0.000 0.440 134 R N 0.513 121.001 120.500 -0.019 0.000 2.080 134 R HA -0.111 4.228 4.340 -0.000 0.000 0.236 134 R C 2.132 178.450 176.300 0.030 0.000 1.137 134 R CA 1.596 57.697 56.100 0.001 0.000 0.943 134 R CB -0.810 29.475 30.300 -0.025 0.000 0.846 134 R HN 0.441 nan 8.270 nan 0.000 0.431 135 A N 0.818 123.652 122.820 0.023 0.000 2.248 135 A HA -0.014 4.305 4.320 -0.000 0.000 0.210 135 A C 0.994 178.628 177.584 0.084 0.000 1.174 135 A CA 0.255 52.317 52.037 0.040 0.000 0.750 135 A CB -0.353 18.659 19.000 0.020 0.000 0.780 135 A HN 0.226 nan 8.150 nan 0.000 0.478 136 M N 1.202 120.877 119.600 0.125 0.000 2.188 136 M HA 0.139 4.619 4.480 -0.000 0.000 0.357 136 M C -0.045 176.382 176.300 0.211 0.000 1.204 136 M CA -0.502 54.913 55.300 0.192 0.000 1.095 136 M CB 0.486 33.236 32.600 0.251 0.000 1.604 136 M HN 0.362 nan 8.290 nan 0.000 0.464 137 N N 5.881 124.740 118.700 0.266 0.000 2.447 137 N HA 0.032 4.772 4.740 -0.000 0.000 0.263 137 N C -2.206 173.490 175.510 0.310 0.000 1.226 137 N CA -0.803 52.423 53.050 0.293 0.000 0.906 137 N CB 1.120 39.856 38.487 0.416 0.000 1.060 137 N HN 0.427 nan 8.380 nan 0.000 0.468 138 P HA -0.081 nan 4.420 nan 0.000 0.215 138 P C 1.108 178.557 177.300 0.248 0.000 1.153 138 P CA 1.533 64.766 63.100 0.220 0.000 0.853 138 P CB 0.196 31.996 31.700 0.167 0.000 0.788 139 T N -1.378 113.335 114.554 0.264 0.000 2.708 139 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 139 T C 1.439 176.353 174.700 0.356 0.000 1.037 139 T CA 1.010 63.279 62.100 0.281 0.000 1.146 139 T CB -0.993 68.050 68.868 0.292 0.000 0.865 139 T HN 0.286 nan 8.240 nan 0.000 0.435 140 W N 2.865 124.240 121.300 0.126 0.000 2.338 140 W HA -0.159 4.501 4.660 -0.000 0.000 0.304 140 W C 2.382 179.038 176.519 0.229 0.000 1.212 140 W CA 1.348 58.705 57.345 0.020 0.000 1.264 140 W CB -0.344 28.911 29.460 -0.342 0.000 1.142 140 W HN 0.183 nan 8.180 nan 0.000 0.512 141 R N 0.650 121.325 120.500 0.292 0.000 2.075 141 R HA -0.168 4.172 4.340 -0.000 0.000 0.230 141 R C 1.862 178.332 176.300 0.283 0.000 1.140 141 R CA 2.238 58.482 56.100 0.241 0.000 0.928 141 R CB -0.882 29.587 30.300 0.281 0.000 0.834 141 R HN 0.015 nan 8.270 nan 0.000 0.429 142 D N -0.488 120.078 120.400 0.276 0.000 2.269 142 D HA -0.131 4.508 4.640 -0.000 0.000 0.208 142 D C 1.532 177.862 176.300 0.050 0.000 0.963 142 D CA 1.045 55.156 54.000 0.185 0.000 0.864 142 D CB 0.230 41.110 40.800 0.133 0.000 0.936 142 D HN 0.386 nan 8.370 nan 0.000 0.505 143 E N -0.162 120.083 120.200 0.076 0.000 2.075 143 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 143 E C 1.540 178.070 176.600 -0.116 0.000 0.950 143 E CA 0.308 56.681 56.400 -0.044 0.000 0.859 143 E CB -0.271 29.427 29.700 -0.003 0.000 0.846 143 E HN 0.007 nan 8.360 nan 0.000 0.467 144 F N 0.387 120.299 119.950 -0.064 0.000 2.456 144 F HA 0.044 4.571 4.527 -0.000 0.000 0.298 144 F C 1.785 177.560 175.800 -0.042 0.000 1.104 144 F CA 0.340 58.294 58.000 -0.076 0.000 1.435 144 F CB 0.045 38.626 39.000 -0.698 0.000 1.078 144 F HN 0.166 nan 8.300 nan 0.000 0.546 145 I N -0.447 120.111 120.570 -0.020 0.000 2.512 145 I HA -0.157 4.013 4.170 -0.000 0.000 0.247 145 I C 2.205 178.460 176.117 0.230 0.000 1.094 145 I CA 0.968 62.345 61.300 0.128 0.000 1.427 145 I CB -1.451 36.605 38.000 0.093 0.000 1.149 145 I HN 0.189 nan 8.210 nan 0.000 0.438 146 N N 0.753 119.573 118.700 0.200 0.000 2.120 146 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 146 N C 2.127 177.602 175.510 -0.058 0.000 1.024 146 N CA 1.092 54.188 53.050 0.076 0.000 0.852 146 N CB 0.441 38.792 38.487 -0.227 0.000 1.003 146 N HN 0.231 nan 8.380 nan 0.000 0.424 147 R N -0.791 119.627 120.500 -0.136 0.000 2.048 147 R HA -0.038 4.302 4.340 -0.000 0.000 0.221 147 R C 1.817 177.957 176.300 -0.267 0.000 1.174 147 R CA 0.930 56.836 56.100 -0.323 0.000 0.971 147 R CB -0.343 29.578 30.300 -0.632 0.000 0.863 147 R HN 0.230 nan 8.270 nan 0.000 0.439 148 Y N -0.798 119.607 120.300 0.174 0.000 2.243 148 Y HA -0.167 4.383 4.550 -0.000 0.000 0.293 148 Y C 2.251 178.450 175.900 0.499 0.000 1.124 148 Y CA 1.128 59.490 58.100 0.437 0.000 1.159 148 Y CB -0.428 38.287 38.460 0.426 0.000 1.008 148 Y HN 0.323 nan 8.280 nan 0.000 0.527 149 W N 1.044 122.445 121.300 0.167 0.000 2.381 149 W HA -0.113 4.547 4.660 -0.000 0.000 0.301 149 W C 2.098 178.568 176.519 -0.082 0.000 1.205 149 W CA 1.232 58.371 57.345 -0.345 0.000 1.285 149 W CB -0.448 28.681 29.460 -0.551 0.000 1.133 149 W HN 0.169 nan 8.180 nan 0.000 0.521 150 G N 0.793 109.567 108.800 -0.043 0.000 2.442 150 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 150 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 150 G C 1.616 176.439 174.900 -0.128 0.000 1.141 150 G CA 1.517 46.523 45.100 -0.155 0.000 0.763 150 G HN 0.375 nan 8.290 nan 0.000 0.554 151 A N 0.257 123.065 122.820 -0.021 0.000 1.930 151 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 151 A C 2.103 179.544 177.584 -0.238 0.000 1.175 151 A CA 1.338 53.373 52.037 -0.004 0.000 0.627 151 A CB -0.522 18.493 19.000 0.025 0.000 0.815 151 A HN 0.379 nan 8.150 nan 0.000 0.443 152 F N 1.216 120.875 119.950 -0.485 0.000 2.373 152 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 152 F C 1.749 177.183 175.800 -0.611 0.000 1.080 152 F CA 1.160 58.839 58.000 -0.536 0.000 1.417 152 F CB -0.272 38.478 39.000 -0.416 0.000 1.070 152 F HN 0.292 nan 8.300 nan 0.000 0.546 153 L N -1.325 119.492 121.223 -0.677 0.000 2.083 153 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 153 L C 1.836 178.199 176.870 -0.846 0.000 1.083 153 L CA 1.829 56.198 54.840 -0.784 0.000 0.752 153 L CB -1.956 39.642 42.059 -0.768 0.000 0.899 153 L HN -0.000 nan 8.230 nan 0.000 0.433 154 F N 0.623 120.022 119.950 -0.918 0.000 2.293 154 F HA -0.074 4.453 4.527 -0.000 0.000 0.300 154 F C 2.596 177.720 175.800 -1.128 0.000 1.086 154 F CA 1.364 58.733 58.000 -1.051 0.000 1.375 154 F CB -0.923 37.057 39.000 -1.699 0.000 1.045 154 F HN 0.361 nan 8.300 nan 0.000 0.516 155 N N 0.761 118.753 118.700 -1.180 0.000 2.080 155 N HA -0.176 4.564 4.740 -0.000 0.000 0.189 155 N C 1.741 176.976 175.510 -0.458 0.000 1.036 155 N CA 1.476 54.103 53.050 -0.705 0.000 0.846 155 N CB -0.005 38.148 38.487 -0.557 0.000 1.015 155 N HN 0.185 nan 8.380 nan 0.000 0.423 156 E N 0.123 119.927 120.200 -0.660 0.000 2.110 156 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 156 E C 1.766 178.230 176.600 -0.227 0.000 0.988 156 E CA 0.654 56.815 56.400 -0.398 0.000 0.804 156 E CB -0.695 28.742 29.700 -0.437 0.000 0.745 156 E HN 0.532 nan 8.360 nan 0.000 0.458 157 Y N 1.464 121.529 120.300 -0.392 0.000 2.181 157 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 157 Y C 2.352 178.139 175.900 -0.188 0.000 1.146 157 Y CA 1.902 59.840 58.100 -0.269 0.000 1.164 157 Y CB -0.636 37.597 38.460 -0.378 0.000 0.982 157 Y HN 0.024 nan 8.280 nan 0.000 0.515 158 G N 0.178 108.824 108.800 -0.258 0.000 2.408 158 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 158 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 158 G C 1.689 176.341 174.900 -0.412 0.000 1.150 158 G CA 1.013 45.907 45.100 -0.344 0.000 0.776 158 G HN 0.451 nan 8.290 nan 0.000 0.542 159 L N -0.374 120.728 121.223 -0.201 0.000 2.141 159 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 159 L C 2.559 179.392 176.870 -0.061 0.000 1.094 159 L CA 0.904 55.675 54.840 -0.116 0.000 0.763 159 L CB -0.428 41.635 42.059 0.006 0.000 0.908 159 L HN 0.315 nan 8.230 nan 0.000 0.437 160 F N 1.510 121.294 119.950 -0.276 0.000 2.075 160 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 160 F C 2.029 177.632 175.800 -0.328 0.000 1.113 160 F CA 1.967 59.812 58.000 -0.259 0.000 1.218 160 F CB -0.679 38.091 39.000 -0.384 0.000 0.984 160 F HN 0.037 nan 8.300 nan 0.000 0.472 161 N N 0.363 118.254 118.700 -1.348 0.000 2.289 161 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 161 N C 1.940 176.780 175.510 -1.116 0.000 1.016 161 N CA 1.071 53.141 53.050 -1.634 0.000 0.872 161 N CB -0.374 36.703 38.487 -2.349 0.000 0.973 161 N HN 0.461 nan 8.380 nan 0.000 0.433 162 A N 0.208 122.541 122.820 -0.813 0.000 2.076 162 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 162 A C 1.263 178.637 177.584 -0.350 0.000 1.160 162 A CA 1.444 53.217 52.037 -0.441 0.000 0.653 162 A CB -0.666 18.109 19.000 -0.374 0.000 0.801 162 A HN 0.405 nan 8.150 nan 0.000 0.455 163 H N -0.102 118.780 119.070 -0.313 0.000 2.551 163 H HA 0.020 4.576 4.556 -0.000 0.000 0.266 163 H C 2.441 177.658 175.328 -0.185 0.000 0.977 163 H CA 0.879 56.835 56.048 -0.153 0.000 1.163 163 H CB -0.037 29.688 29.762 -0.061 0.000 1.381 163 H HN 0.683 nan 8.280 nan 0.000 0.581 164 S N 0.365 115.948 115.700 -0.195 0.000 2.359 164 S HA -0.354 4.116 4.470 -0.000 0.000 0.223 164 S C 2.088 176.645 174.600 -0.071 0.000 1.039 164 S CA 1.699 59.806 58.200 -0.154 0.000 1.042 164 S CB -0.285 62.810 63.200 -0.175 0.000 0.915 164 S HN 0.598 nan 8.310 nan 0.000 0.439 165 Q N 1.401 121.167 119.800 -0.058 0.000 2.167 165 Q HA 0.001 4.340 4.340 -0.000 0.000 0.202 165 Q C 2.213 178.208 176.000 -0.008 0.000 0.970 165 Q CA 1.327 57.113 55.803 -0.028 0.000 0.855 165 Q CB -0.817 27.900 28.738 -0.035 0.000 0.911 165 Q HN 0.727 nan 8.270 nan 0.000 0.438 166 G N 0.279 109.090 108.800 0.019 0.000 2.402 166 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.216 166 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.216 166 G C 1.455 176.276 174.900 -0.132 0.000 1.162 166 G CA 0.706 45.822 45.100 0.025 0.000 0.777 166 G HN 0.471 nan 8.290 nan 0.000 0.539 167 A N 0.759 123.532 122.820 -0.078 0.000 1.948 167 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 167 A C 2.323 179.844 177.584 -0.105 0.000 1.177 167 A CA 2.314 54.288 52.037 -0.104 0.000 0.636 167 A CB -0.313 18.650 19.000 -0.061 0.000 0.815 167 A HN 0.363 nan 8.150 nan 0.000 0.449 168 R N -0.456 119.997 120.500 -0.077 0.000 2.112 168 R HA 0.045 4.385 4.340 -0.000 0.000 0.216 168 R C 1.483 177.784 176.300 0.001 0.000 1.080 168 R CA 1.515 57.596 56.100 -0.031 0.000 0.996 168 R CB -0.186 30.097 30.300 -0.028 0.000 0.902 168 R HN 0.417 nan 8.270 nan 0.000 0.449 169 E N 0.724 120.831 120.200 -0.156 0.000 2.400 169 E HA 0.224 4.574 4.350 -0.000 0.000 0.195 169 E C 0.190 176.231 176.600 -0.932 0.000 1.012 169 E CA 0.580 56.807 56.400 -0.288 0.000 0.875 169 E CB -0.071 29.499 29.700 -0.216 0.000 0.859 169 E HN 0.343 nan 8.360 nan 0.000 0.498 170 A N 1.696 123.760 122.820 -1.260 0.000 2.608 170 A HA -0.106 4.213 4.320 -0.000 0.000 0.239 170 A C 0.991 177.684 177.584 -1.483 0.000 1.018 170 A CA 0.458 51.372 52.037 -1.870 0.000 0.766 170 A CB -0.122 18.248 19.000 -1.049 0.000 0.928 170 A HN 0.255 nan 8.150 nan 0.000 0.512 171 L N 2.179 122.487 121.223 -1.525 0.000 2.627 171 L HA 0.136 4.476 4.340 -0.000 0.000 0.232 171 L C 0.785 177.063 176.870 -0.987 0.000 1.150 171 L CA 0.716 54.865 54.840 -1.153 0.000 0.917 171 L CB -0.982 40.272 42.059 -1.341 0.000 1.104 171 L HN 0.893 nan 8.230 nan 0.000 0.445 172 S N -3.566 111.597 115.700 -0.896 0.000 2.587 172 S HA 0.172 4.642 4.470 -0.000 0.000 0.269 172 S C -0.048 174.220 174.600 -0.553 0.000 1.154 172 S CA -0.577 57.118 58.200 -0.840 0.000 0.824 172 S CB 1.342 63.979 63.200 -0.938 0.000 1.118 172 S HN 0.159 nan 8.310 nan 0.000 0.462 173 D N 1.553 121.749 120.400 -0.341 0.000 2.097 173 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 173 D C 2.163 178.331 176.300 -0.219 0.000 0.984 173 D CA 1.609 55.465 54.000 -0.239 0.000 0.826 173 D CB -0.924 39.807 40.800 -0.116 0.000 0.973 173 D HN 0.629 nan 8.370 nan 0.000 0.460 174 V N -0.013 119.810 119.914 -0.151 0.000 2.332 174 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 174 V C 2.487 178.586 176.094 0.009 0.000 1.055 174 V CA 2.431 64.694 62.300 -0.062 0.000 1.038 174 V CB -1.949 29.863 31.823 -0.018 0.000 0.651 174 V HN 0.481 nan 8.190 nan 0.000 0.450 175 T N -0.522 113.995 114.554 -0.062 0.000 2.812 175 T HA -0.210 4.140 4.350 -0.000 0.000 0.264 175 T C 2.048 176.543 174.700 -0.343 0.000 1.042 175 T CA 1.474 63.482 62.100 -0.153 0.000 1.140 175 T CB -0.525 68.275 68.868 -0.113 0.000 0.870 175 T HN 0.586 nan 8.240 nan 0.000 0.445 176 R N 0.925 121.188 120.500 -0.394 0.000 2.091 176 R HA -0.065 4.274 4.340 -0.000 0.000 0.238 176 R C 2.256 178.281 176.300 -0.458 0.000 1.136 176 R CA 1.572 57.420 56.100 -0.421 0.000 0.959 176 R CB -0.778 29.281 30.300 -0.402 0.000 0.856 176 R HN 0.338 nan 8.270 nan 0.000 0.437 177 V N 0.504 120.134 119.914 -0.474 0.000 2.295 177 V HA -0.213 3.906 4.120 -0.000 0.000 0.246 177 V C 2.335 177.836 176.094 -0.988 0.000 1.049 177 V CA 2.102 63.965 62.300 -0.728 0.000 1.024 177 V CB -0.360 31.131 31.823 -0.553 0.000 0.648 177 V HN 0.403 nan 8.190 nan 0.000 0.447 178 S N -0.128 115.150 115.700 -0.704 0.000 2.353 178 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 178 S C 1.938 175.660 174.600 -1.463 0.000 1.035 178 S CA 1.720 59.387 58.200 -0.888 0.000 1.025 178 S CB -0.432 62.401 63.200 -0.612 0.000 0.902 178 S HN 0.420 nan 8.310 nan 0.000 0.440 179 L N 1.117 121.620 121.223 -1.200 0.000 2.013 179 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 179 L C 2.644 179.320 176.870 -0.325 0.000 1.073 179 L CA 1.570 55.983 54.840 -0.713 0.000 0.753 179 L CB -0.583 41.297 42.059 -0.299 0.000 0.890 179 L HN 0.350 nan 8.230 nan 0.000 0.432 180 A N -0.657 121.941 122.820 -0.371 0.000 1.908 180 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 180 A C 2.190 179.768 177.584 -0.010 0.000 1.181 180 A CA 1.770 53.692 52.037 -0.191 0.000 0.627 180 A CB -1.032 17.797 19.000 -0.285 0.000 0.818 180 A HN 0.471 nan 8.150 nan 0.000 0.445 181 F N -2.006 117.728 119.950 -0.360 0.000 2.234 181 F HA -0.213 4.313 4.527 -0.000 0.000 0.299 181 F C 2.315 178.121 175.800 0.009 0.000 1.087 181 F CA 0.090 57.875 58.000 -0.358 0.000 1.340 181 F CB -0.254 38.381 39.000 -0.608 0.000 1.031 181 F HN 0.345 nan 8.300 nan 0.000 0.500 182 W N 0.701 122.041 121.300 0.066 0.000 2.358 182 W HA -0.054 4.606 4.660 -0.000 0.000 0.303 182 W C 2.538 178.974 176.519 -0.139 0.000 1.208 182 W CA 1.124 58.455 57.345 -0.023 0.000 1.274 182 W CB -1.757 27.665 29.460 -0.064 0.000 1.138 182 W HN -0.042 nan 8.180 nan 0.000 0.515 183 G N -1.077 107.626 108.800 -0.161 0.000 2.421 183 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.217 183 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.217 183 G C 1.414 176.452 174.900 0.229 0.000 1.143 183 G CA 0.328 45.258 45.100 -0.284 0.000 0.784 183 G HN 0.124 nan 8.290 nan 0.000 0.541 184 F N 1.674 121.685 119.950 0.101 0.000 2.293 184 F HA 0.047 4.574 4.527 -0.000 0.000 0.300 184 F C 1.970 177.778 175.800 0.013 0.000 1.086 184 F CA 1.071 59.119 58.000 0.080 0.000 1.375 184 F CB 0.099 39.182 39.000 0.138 0.000 1.045 184 F HN 0.067 nan 8.300 nan 0.000 0.516 185 D N -0.293 120.171 120.400 0.106 0.000 2.183 185 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 185 D C 2.207 178.526 176.300 0.032 0.000 0.969 185 D CA 0.734 54.715 54.000 -0.033 0.000 0.842 185 D CB -0.010 40.790 40.800 -0.000 0.000 0.957 185 D HN 0.073 nan 8.370 nan 0.000 0.484 186 K N 0.431 120.861 120.400 0.050 0.000 2.062 186 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 186 K C 2.068 178.587 176.600 -0.135 0.000 1.051 186 K CA 0.232 56.540 56.287 0.036 0.000 0.941 186 K CB -0.425 32.138 32.500 0.106 0.000 0.719 186 K HN 0.212 nan 8.250 nan 0.000 0.440 187 I N 1.916 122.283 120.570 -0.339 0.000 2.394 187 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 187 I C 1.794 177.620 176.117 -0.485 0.000 1.136 187 I CA 1.511 62.434 61.300 -0.628 0.000 1.425 187 I CB -0.278 36.947 38.000 -1.292 0.000 1.079 187 I HN 0.073 nan 8.210 nan 0.000 0.425 188 D N 0.527 120.658 120.400 -0.449 0.000 2.084 188 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 188 D C 2.168 178.372 176.300 -0.161 0.000 0.990 188 D CA 1.893 55.687 54.000 -0.344 0.000 0.826 188 D CB -0.234 40.394 40.800 -0.288 0.000 0.971 188 D HN 0.464 nan 8.370 nan 0.000 0.453 189 I N 0.642 121.184 120.570 -0.047 0.000 2.163 189 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 189 I C 2.529 178.551 176.117 -0.159 0.000 1.085 189 I CA 1.272 62.564 61.300 -0.014 0.000 1.347 189 I CB -0.364 37.670 38.000 0.055 0.000 1.044 189 I HN 0.032 nan 8.210 nan 0.000 0.408 190 A N 0.151 122.820 122.820 -0.251 0.000 1.940 190 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 190 A C 2.245 179.609 177.584 -0.367 0.000 1.176 190 A CA 1.700 53.517 52.037 -0.366 0.000 0.631 190 A CB -0.611 18.174 19.000 -0.357 0.000 0.814 190 A HN 0.527 nan 8.150 nan 0.000 0.446 191 Q N -1.378 118.229 119.800 -0.322 0.000 2.230 191 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 191 Q C 1.906 177.758 176.000 -0.246 0.000 0.963 191 Q CA 1.002 56.623 55.803 -0.303 0.000 0.866 191 Q CB -0.171 28.375 28.738 -0.320 0.000 0.931 191 Q HN 0.513 nan 8.270 nan 0.000 0.452 192 M N -0.037 119.446 119.600 -0.196 0.000 2.254 192 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 192 M C 1.998 178.089 176.300 -0.348 0.000 1.066 192 M CA 1.178 56.381 55.300 -0.162 0.000 1.123 192 M CB -0.472 32.179 32.600 0.086 0.000 1.388 192 M HN 0.242 nan 8.290 nan 0.000 0.425 193 I N -0.127 120.263 120.570 -0.299 0.000 2.252 193 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 193 I C 2.525 178.464 176.117 -0.297 0.000 1.102 193 I CA 1.148 62.242 61.300 -0.344 0.000 1.385 193 I CB -0.357 37.280 38.000 -0.604 0.000 1.064 193 I HN 0.267 nan 8.210 nan 0.000 0.414 194 Q N 1.193 120.815 119.800 -0.296 0.000 2.224 194 Q HA -0.149 4.191 4.340 -0.000 0.000 0.203 194 Q C 2.035 177.950 176.000 -0.142 0.000 0.970 194 Q CA 1.420 57.094 55.803 -0.215 0.000 0.865 194 Q CB -0.342 28.247 28.738 -0.248 0.000 0.922 194 Q HN 0.552 nan 8.270 nan 0.000 0.445 195 L N -0.109 121.007 121.223 -0.178 0.000 2.093 195 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 195 L C 2.285 179.093 176.870 -0.104 0.000 1.085 195 L CA 1.732 56.514 54.840 -0.096 0.000 0.755 195 L CB -0.241 41.788 42.059 -0.051 0.000 0.904 195 L HN 0.392 nan 8.230 nan 0.000 0.435 196 E N -0.060 119.961 120.200 -0.300 0.000 2.072 196 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 196 E C 2.235 178.844 176.600 0.015 0.000 0.985 196 E CA 1.041 57.323 56.400 -0.197 0.000 0.801 196 E CB 0.024 29.540 29.700 -0.305 0.000 0.750 196 E HN 0.456 nan 8.360 nan 0.000 0.452 197 R N -0.417 120.104 120.500 0.035 0.000 2.115 197 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 197 R C 2.415 178.816 176.300 0.169 0.000 1.111 197 R CA 0.991 57.202 56.100 0.186 0.000 0.976 197 R CB -0.231 30.201 30.300 0.219 0.000 0.870 197 R HN 0.229 nan 8.270 nan 0.000 0.445 198 G N 0.244 109.104 108.800 0.100 0.000 2.430 198 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.216 198 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.216 198 G C 1.138 176.101 174.900 0.105 0.000 1.146 198 G CA -0.076 45.084 45.100 0.101 0.000 0.793 198 G HN 0.223 nan 8.290 nan 0.000 0.537 199 F N 1.309 121.232 119.950 -0.043 0.000 2.113 199 F HA 0.132 4.659 4.527 -0.000 0.000 0.297 199 F C 2.348 178.084 175.800 -0.105 0.000 1.103 199 F CA 0.911 58.879 58.000 -0.054 0.000 1.248 199 F CB -0.241 38.731 39.000 -0.046 0.000 0.999 199 F HN 0.019 nan 8.300 nan 0.000 0.475 200 L N 0.029 121.093 121.223 -0.265 0.000 2.131 200 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 200 L C 2.725 179.320 176.870 -0.458 0.000 1.092 200 L CA 1.104 55.597 54.840 -0.577 0.000 0.759 200 L CB -1.123 40.272 42.059 -1.107 0.000 0.903 200 L HN 0.258 nan 8.230 nan 0.000 0.435 201 A N -0.143 122.574 122.820 -0.171 0.000 2.019 201 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 201 A C 2.281 179.840 177.584 -0.042 0.000 1.164 201 A CA 1.437 53.513 52.037 0.066 0.000 0.644 201 A CB -0.245 18.856 19.000 0.168 0.000 0.805 201 A HN 0.345 nan 8.150 nan 0.000 0.449 202 K N -0.564 119.747 120.400 -0.147 0.000 2.305 202 K HA 0.124 4.444 4.320 -0.000 0.000 0.199 202 K C 1.503 177.976 176.600 -0.212 0.000 1.047 202 K CA 1.271 57.464 56.287 -0.156 0.000 0.976 202 K CB -0.055 32.352 32.500 -0.156 0.000 0.765 202 K HN 0.808 nan 8.250 nan 0.000 0.474 203 I N -3.301 117.078 120.570 -0.319 0.000 4.181 203 I HA 0.139 4.309 4.170 -0.000 0.000 0.331 203 I C -0.086 175.933 176.117 -0.162 0.000 1.312 203 I CA -0.244 60.896 61.300 -0.267 0.000 1.146 203 I CB 0.991 38.757 38.000 -0.389 0.000 1.074 203 I HN -0.332 nan 8.210 nan 0.000 0.402 204 V N 3.805 123.637 119.914 -0.138 0.000 2.284 204 V HA 0.376 4.496 4.120 -0.000 0.000 0.274 204 V C -2.245 173.870 176.094 0.036 0.000 1.023 204 V CA -1.289 60.987 62.300 -0.040 0.000 0.808 204 V CB 0.572 32.370 31.823 -0.042 0.000 1.035 204 V HN 0.056 nan 8.190 nan 0.000 0.445 205 P HA 0.082 nan 4.420 nan 0.000 0.188 205 P C 1.042 178.375 177.300 0.055 0.000 1.353 205 P CA 1.133 64.251 63.100 0.030 0.000 1.027 205 P CB -0.364 31.345 31.700 0.015 0.000 1.709 206 G N -0.523 108.330 108.800 0.088 0.000 4.106 206 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.220 206 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.220 206 G C -0.398 174.566 174.900 0.107 0.000 0.853 206 G CA -0.588 44.559 45.100 0.079 0.000 0.920 206 G HN 0.329 nan 8.290 nan 0.000 0.715 207 F N 2.796 122.740 119.950 -0.010 0.000 2.444 207 F HA 0.581 5.108 4.527 -0.000 0.000 0.360 207 F C -0.034 175.757 175.800 -0.014 0.000 1.106 207 F CA -0.766 57.229 58.000 -0.008 0.000 1.170 207 F CB 1.097 40.092 39.000 -0.008 0.000 1.113 207 F HN -0.006 nan 8.300 nan 0.000 0.521 208 D N 4.509 124.782 120.400 -0.212 0.000 2.274 208 D HA 0.097 4.736 4.640 -0.000 0.000 0.239 208 D C 0.744 176.966 176.300 -0.132 0.000 1.104 208 D CA -0.217 53.712 54.000 -0.119 0.000 0.840 208 D CB 0.929 41.647 40.800 -0.137 0.000 1.100 208 D HN 0.720 nan 8.370 nan 0.000 0.477 209 E N 1.692 121.909 120.200 0.029 0.000 2.481 209 E HA -0.017 4.332 4.350 -0.000 0.000 0.195 209 E C 0.564 177.159 176.600 -0.008 0.000 1.047 209 E CA -0.292 56.146 56.400 0.063 0.000 0.867 209 E CB 0.109 29.868 29.700 0.099 0.000 0.858 209 E HN 0.232 nan 8.360 nan 0.000 0.513 210 S N 1.322 117.002 115.700 -0.035 0.000 2.561 210 S HA -0.072 4.398 4.470 -0.000 0.000 0.294 210 S C 1.210 175.787 174.600 -0.039 0.000 1.294 210 S CA 0.557 58.735 58.200 -0.037 0.000 1.055 210 S CB 0.830 64.004 63.200 -0.044 0.000 0.819 210 S HN 0.431 nan 8.310 nan 0.000 0.503 211 T N 2.628 117.171 114.554 -0.018 0.000 3.148 211 T HA 0.251 4.601 4.350 -0.000 0.000 0.253 211 T C 1.778 176.502 174.700 0.040 0.000 1.134 211 T CA 0.454 62.569 62.100 0.026 0.000 1.051 211 T CB -0.348 68.552 68.868 0.054 0.000 0.959 211 T HN 0.728 nan 8.240 nan 0.000 0.525 212 A N 1.793 124.607 122.820 -0.010 0.000 1.859 212 A HA -0.038 4.281 4.320 -0.000 0.000 0.217 212 A C 2.500 180.050 177.584 -0.057 0.000 1.198 212 A CA 1.985 54.003 52.037 -0.032 0.000 0.629 212 A CB -1.256 17.719 19.000 -0.042 0.000 0.830 212 A HN 0.415 nan 8.150 nan 0.000 0.446 213 V N 1.279 121.147 119.914 -0.078 0.000 2.237 213 V HA -0.167 3.952 4.120 -0.000 0.000 0.245 213 V C 0.084 176.114 176.094 -0.107 0.000 1.046 213 V CA 2.441 64.677 62.300 -0.107 0.000 1.007 213 V CB -1.729 30.007 31.823 -0.145 0.000 0.638 213 V HN 0.513 nan 8.190 nan 0.000 0.445 214 P HA -0.210 nan 4.420 nan 0.000 0.218 214 P C 1.548 178.799 177.300 -0.081 0.000 1.149 214 P CA 1.663 64.739 63.100 -0.040 0.000 0.817 214 P CB 0.033 31.757 31.700 0.039 0.000 0.785 215 K N 0.262 120.578 120.400 -0.140 0.000 2.097 215 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 215 K C 2.193 178.622 176.600 -0.285 0.000 1.050 215 K CA 1.218 57.194 56.287 -0.518 0.000 0.938 215 K CB -0.479 31.849 32.500 -0.286 0.000 0.718 215 K HN -0.057 nan 8.250 nan 0.000 0.442 216 A N 0.985 123.716 122.820 -0.149 0.000 1.930 216 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 216 A C 1.943 179.483 177.584 -0.075 0.000 1.175 216 A CA 1.757 53.733 52.037 -0.102 0.000 0.627 216 A CB -0.491 18.460 19.000 -0.081 0.000 0.815 216 A HN 0.459 nan 8.150 nan 0.000 0.443 217 E N -0.542 119.620 120.200 -0.063 0.000 2.110 217 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 217 E C 1.806 178.473 176.600 0.112 0.000 0.988 217 E CA 1.412 57.818 56.400 0.009 0.000 0.804 217 E CB -0.407 29.268 29.700 -0.042 0.000 0.745 217 E HN 0.748 nan 8.360 nan 0.000 0.458 218 W N 1.006 122.201 121.300 -0.175 0.000 2.407 218 W HA -0.152 4.508 4.660 -0.000 0.000 0.305 218 W C 1.734 178.171 176.519 -0.136 0.000 1.196 218 W CA 2.502 59.738 57.345 -0.182 0.000 1.311 218 W CB -0.536 28.640 29.460 -0.474 0.000 1.135 218 W HN 0.257 nan 8.180 nan 0.000 0.514 219 T N -0.939 113.506 114.554 -0.181 0.000 2.857 219 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 219 T C 0.904 175.497 174.700 -0.178 0.000 1.048 219 T CA 1.547 63.512 62.100 -0.226 0.000 1.139 219 T CB -0.550 68.247 68.868 -0.118 0.000 0.874 219 T HN 0.107 nan 8.240 nan 0.000 0.455 220 N N 0.758 119.391 118.700 -0.112 0.000 2.170 220 N HA 0.369 5.109 4.740 -0.000 0.000 0.222 220 N C 0.723 176.207 175.510 -0.043 0.000 1.218 220 N CA -0.049 52.954 53.050 -0.078 0.000 0.889 220 N CB 0.792 39.244 38.487 -0.059 0.000 1.083 220 N HN 0.530 nan 8.380 nan 0.000 0.520 221 G N 0.009 108.800 108.800 -0.015 0.000 2.588 221 G HA2 0.110 4.070 3.960 -0.000 0.000 0.278 221 G HA3 0.110 4.070 3.960 -0.000 0.000 0.278 221 G C 0.531 175.454 174.900 0.038 0.000 1.307 221 G CA -0.131 44.998 45.100 0.048 0.000 1.016 221 G HN -0.006 nan 8.290 nan 0.000 0.503 222 E N -1.155 119.082 120.200 0.061 0.000 2.290 222 E HA 0.001 4.350 4.350 -0.000 0.000 0.199 222 E C 2.874 179.499 176.600 0.041 0.000 0.912 222 E CA 0.170 56.588 56.400 0.031 0.000 0.924 222 E CB -0.123 29.587 29.700 0.015 0.000 0.901 222 E HN 0.204 nan 8.360 nan 0.000 0.487 223 V N 0.803 120.743 119.914 0.044 0.000 2.282 223 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 223 V C 1.599 177.700 176.094 0.013 0.000 1.057 223 V CA 1.827 64.088 62.300 -0.065 0.000 1.032 223 V CB -0.582 31.120 31.823 -0.201 0.000 0.645 223 V HN 0.274 nan 8.190 nan 0.000 0.447 224 Y N -1.049 119.402 120.300 0.251 0.000 2.507 224 Y HA 0.227 4.776 4.550 -0.000 0.000 0.254 224 Y C 2.009 177.857 175.900 -0.086 0.000 1.171 224 Y CA -0.129 58.112 58.100 0.235 0.000 1.238 224 Y CB -0.003 38.706 38.460 0.415 0.000 1.148 224 Y HN 0.101 nan 8.280 nan 0.000 0.525 225 K N 0.368 120.785 120.400 0.028 0.000 2.001 225 K HA -0.210 4.110 4.320 -0.000 0.000 0.214 225 K C 2.009 178.537 176.600 -0.121 0.000 1.050 225 K CA 2.110 58.337 56.287 -0.100 0.000 0.934 225 K CB -0.173 32.293 32.500 -0.057 0.000 0.718 225 K HN 0.166 nan 8.250 nan 0.000 0.443 226 S N 0.196 115.866 115.700 -0.051 0.000 2.402 226 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 226 S C 1.891 176.439 174.600 -0.088 0.000 1.021 226 S CA 0.977 59.144 58.200 -0.055 0.000 0.974 226 S CB -0.177 63.014 63.200 -0.014 0.000 0.800 226 S HN 0.515 nan 8.310 nan 0.000 0.484 227 A N 2.043 124.809 122.820 -0.090 0.000 1.883 227 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 227 A C 2.068 179.603 177.584 -0.081 0.000 1.186 227 A CA 1.777 53.727 52.037 -0.145 0.000 0.624 227 A CB -0.598 18.391 19.000 -0.018 0.000 0.822 227 A HN 0.469 nan 8.150 nan 0.000 0.444 228 R N -0.375 119.925 120.500 -0.332 0.000 2.120 228 R HA -0.029 4.311 4.340 -0.000 0.000 0.234 228 R C 1.889 178.069 176.300 -0.200 0.000 1.123 228 R CA 1.344 57.125 56.100 -0.532 0.000 0.975 228 R CB -0.376 29.190 30.300 -1.224 0.000 0.866 228 R HN 0.526 nan 8.270 nan 0.000 0.446 229 L N 0.077 121.195 121.223 -0.175 0.000 2.093 229 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 229 L C 2.626 179.462 176.870 -0.055 0.000 1.085 229 L CA 1.158 55.939 54.840 -0.099 0.000 0.755 229 L CB -0.430 41.580 42.059 -0.083 0.000 0.904 229 L HN 0.325 nan 8.230 nan 0.000 0.435 230 A N -0.577 122.184 122.820 -0.098 0.000 1.929 230 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 230 A C 2.303 179.727 177.584 -0.267 0.000 1.176 230 A CA 1.194 53.152 52.037 -0.131 0.000 0.628 230 A CB -0.571 18.260 19.000 -0.281 0.000 0.816 230 A HN 0.166 nan 8.150 nan 0.000 0.444 231 V N 0.326 120.091 119.914 -0.249 0.000 2.307 231 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 231 V C 2.349 178.480 176.094 0.062 0.000 1.045 231 V CA 2.235 64.465 62.300 -0.117 0.000 1.024 231 V CB -0.850 31.083 31.823 0.183 0.000 0.651 231 V HN 0.636 nan 8.190 nan 0.000 0.449 232 E N 0.234 120.488 120.200 0.090 0.000 2.153 232 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 232 E C 2.255 178.864 176.600 0.014 0.000 0.988 232 E CA 1.186 57.626 56.400 0.068 0.000 0.811 232 E CB -0.387 29.311 29.700 -0.004 0.000 0.746 232 E HN 0.668 nan 8.360 nan 0.000 0.466 233 G N 1.083 109.908 108.800 0.042 0.000 2.395 233 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.214 233 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.214 233 G C 1.568 176.519 174.900 0.085 0.000 1.177 233 G CA 0.156 45.341 45.100 0.141 0.000 0.794 233 G HN 0.067 nan 8.290 nan 0.000 0.532 234 L N -0.924 120.178 121.223 -0.202 0.000 2.083 234 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 234 L C 2.616 179.376 176.870 -0.183 0.000 1.083 234 L CA 1.041 55.581 54.840 -0.501 0.000 0.752 234 L CB -0.300 41.333 42.059 -0.710 0.000 0.899 234 L HN 0.419 nan 8.230 nan 0.000 0.433 235 W N 0.708 121.844 121.300 -0.274 0.000 2.452 235 W HA -0.117 4.543 4.660 -0.000 0.000 0.313 235 W C 2.222 178.608 176.519 -0.222 0.000 1.176 235 W CA 1.143 58.345 57.345 -0.238 0.000 1.350 235 W CB -0.246 29.105 29.460 -0.183 0.000 1.148 235 W HN 0.070 nan 8.180 nan 0.000 0.498 236 Q N -0.063 119.624 119.800 -0.187 0.000 2.319 236 Q HA 0.069 4.409 4.340 -0.000 0.000 0.209 236 Q C 1.342 177.229 176.000 -0.189 0.000 0.884 236 Q CA 0.603 56.191 55.803 -0.359 0.000 0.938 236 Q CB 0.533 28.937 28.738 -0.555 0.000 1.098 236 Q HN 0.540 nan 8.270 nan 0.000 0.517 237 E N 0.015 120.194 120.200 -0.034 0.000 2.473 237 E HA 0.115 4.465 4.350 -0.000 0.000 0.204 237 E C -0.148 176.588 176.600 0.226 0.000 0.994 237 E CA 0.019 56.495 56.400 0.128 0.000 0.945 237 E CB 1.310 31.097 29.700 0.145 0.000 0.990 237 E HN -0.078 nan 8.360 nan 0.000 0.493 238 V N 1.719 121.686 119.914 0.089 0.000 2.370 238 V HA 0.140 4.260 4.120 -0.000 0.000 0.279 238 V C -0.154 175.951 176.094 0.018 0.000 1.029 238 V CA -0.165 62.201 62.300 0.110 0.000 0.870 238 V CB 0.732 32.541 31.823 -0.024 0.000 0.984 238 V HN 0.128 nan 8.190 nan 0.000 0.451 239 F N 0.837 120.790 119.950 0.006 0.000 2.695 239 F HA 0.276 4.803 4.527 -0.000 0.000 0.303 239 F C 1.067 176.896 175.800 0.047 0.000 1.091 239 F CA -0.392 57.623 58.000 0.025 0.000 1.300 239 F CB 0.416 39.431 39.000 0.026 0.000 1.071 239 F HN 0.439 nan 8.300 nan 0.000 0.578 240 D N 0.885 121.376 120.400 0.152 0.000 2.347 240 D HA -0.036 4.603 4.640 -0.000 0.000 0.235 240 D C 1.278 177.565 176.300 -0.023 0.000 1.149 240 D CA -0.469 53.569 54.000 0.062 0.000 0.850 240 D CB 0.568 41.363 40.800 -0.009 0.000 1.061 240 D HN 0.313 nan 8.370 nan 0.000 0.487 241 W N 4.529 125.826 121.300 -0.006 0.000 2.350 241 W HA -0.150 4.510 4.660 -0.000 0.000 0.289 241 W C 0.566 177.094 176.519 0.015 0.000 1.215 241 W CA 0.150 57.478 57.345 -0.029 0.000 1.236 241 W CB -0.761 28.679 29.460 -0.033 0.000 1.130 241 W HN 0.296 nan 8.180 nan 0.000 0.541 242 N N 1.186 119.562 118.700 -0.539 0.000 2.290 242 N HA -0.156 4.584 4.740 -0.000 0.000 0.179 242 N C 1.776 177.110 175.510 -0.293 0.000 1.016 242 N CA 1.476 54.363 53.050 -0.272 0.000 0.871 242 N CB -0.504 37.846 38.487 -0.227 0.000 0.987 242 N HN 0.399 nan 8.380 nan 0.000 0.431 243 E N 0.784 120.514 120.200 -0.784 0.000 2.118 243 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 243 E C 1.815 178.036 176.600 -0.632 0.000 0.992 243 E CA 0.846 56.394 56.400 -1.420 0.000 0.804 243 E CB 0.067 28.798 29.700 -1.615 0.000 0.741 243 E HN 0.072 nan 8.360 nan 0.000 0.458 244 S N -0.267 115.191 115.700 -0.404 0.000 2.344 244 S HA -0.183 4.286 4.470 -0.000 0.000 0.217 244 S C 2.035 176.472 174.600 -0.271 0.000 1.033 244 S CA 1.499 59.499 58.200 -0.333 0.000 1.017 244 S CB -0.393 62.676 63.200 -0.218 0.000 0.941 244 S HN 0.460 nan 8.310 nan 0.000 0.430 245 A N 0.582 123.365 122.820 -0.061 0.000 1.883 245 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 245 A C 2.042 179.681 177.584 0.092 0.000 1.186 245 A CA 1.870 54.022 52.037 0.192 0.000 0.624 245 A CB -1.177 18.183 19.000 0.601 0.000 0.822 245 A HN 0.675 nan 8.150 nan 0.000 0.444 246 F N 1.268 121.028 119.950 -0.318 0.000 2.075 246 F HA -0.173 4.353 4.527 -0.000 0.000 0.297 246 F C 2.583 178.241 175.800 -0.237 0.000 1.113 246 F CA 2.126 59.816 58.000 -0.516 0.000 1.218 246 F CB -0.352 38.268 39.000 -0.633 0.000 0.984 246 F HN 0.196 nan 8.300 nan 0.000 0.472 247 S N -0.149 115.459 115.700 -0.153 0.000 2.382 247 S HA -0.150 4.319 4.470 -0.000 0.000 0.228 247 S C 2.143 176.519 174.600 -0.374 0.000 1.027 247 S CA 1.213 59.241 58.200 -0.288 0.000 0.991 247 S CB -0.530 62.289 63.200 -0.636 0.000 0.823 247 S HN 0.262 nan 8.310 nan 0.000 0.469 248 V N 1.716 121.386 119.914 -0.408 0.000 2.270 248 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 248 V C 2.198 178.089 176.094 -0.338 0.000 1.043 248 V CA 1.647 63.715 62.300 -0.387 0.000 1.014 248 V CB -0.615 30.880 31.823 -0.546 0.000 0.645 248 V HN 0.566 nan 8.190 nan 0.000 0.447 249 H N -0.300 118.680 119.070 -0.150 0.000 2.415 249 H HA 0.222 4.778 4.556 -0.000 0.000 0.297 249 H C 2.058 177.240 175.328 -0.245 0.000 1.048 249 H CA 1.383 57.340 56.048 -0.151 0.000 1.365 249 H CB 0.006 29.621 29.762 -0.246 0.000 1.421 249 H HN 0.461 nan 8.280 nan 0.000 0.533 250 A N 0.653 123.279 122.820 -0.322 0.000 2.307 250 A HA 0.325 4.645 4.320 -0.000 0.000 0.218 250 A C 1.512 178.920 177.584 -0.293 0.000 1.228 250 A CA 0.174 51.941 52.037 -0.450 0.000 0.857 250 A CB 0.241 18.808 19.000 -0.722 0.000 0.897 250 A HN 0.151 nan 8.150 nan 0.000 0.495 251 V N -2.866 116.914 119.914 -0.223 0.000 4.763 251 V HA 0.021 4.141 4.120 -0.000 0.000 0.146 251 V C 1.619 177.626 176.094 -0.144 0.000 1.198 251 V CA 0.513 62.748 62.300 -0.109 0.000 1.220 251 V CB -1.173 30.659 31.823 0.014 0.000 1.571 251 V HN 0.444 nan 8.190 nan 0.000 0.595 252 Y N 1.628 121.831 120.300 -0.163 0.000 2.070 252 Y HA -0.300 4.250 4.550 -0.000 0.000 0.280 252 Y C 2.337 178.248 175.900 0.018 0.000 1.148 252 Y CA 2.740 60.792 58.100 -0.081 0.000 1.125 252 Y CB -0.055 38.337 38.460 -0.112 0.000 0.975 252 Y HN 0.469 nan 8.280 nan 0.000 0.492 253 D N -0.325 120.046 120.400 -0.048 0.000 2.269 253 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 253 D C 1.899 178.232 176.300 0.054 0.000 0.963 253 D CA 1.007 55.008 54.000 0.001 0.000 0.864 253 D CB -0.178 40.734 40.800 0.186 0.000 0.936 253 D HN 0.442 nan 8.370 nan 0.000 0.505 254 A N -0.677 122.157 122.820 0.023 0.000 2.067 254 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 254 A C 1.966 179.505 177.584 -0.075 0.000 1.156 254 A CA 0.602 52.672 52.037 0.056 0.000 0.683 254 A CB -0.118 18.744 19.000 -0.231 0.000 0.808 254 A HN 0.300 nan 8.150 nan 0.000 0.455 255 L N -3.280 117.817 121.223 -0.209 0.000 2.546 255 L HA 0.207 4.546 4.340 -0.000 0.000 0.182 255 L C 2.219 179.020 176.870 -0.116 0.000 1.167 255 L CA 0.568 55.279 54.840 -0.215 0.000 0.845 255 L CB -0.713 41.103 42.059 -0.404 0.000 1.134 255 L HN 0.354 nan 8.230 nan 0.000 0.500 256 F N 1.337 121.091 119.950 -0.327 0.000 2.075 256 F HA -0.105 4.422 4.527 -0.000 0.000 0.297 256 F C 2.153 177.839 175.800 -0.191 0.000 1.113 256 F CA 1.836 59.656 58.000 -0.301 0.000 1.218 256 F CB -0.678 37.980 39.000 -0.569 0.000 0.984 256 F HN 0.019 nan 8.300 nan 0.000 0.472 257 G N -0.442 108.233 108.800 -0.208 0.000 2.418 257 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 257 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 257 G C 1.500 176.273 174.900 -0.212 0.000 1.158 257 G CA 0.662 45.703 45.100 -0.099 0.000 0.771 257 G HN 0.350 nan 8.290 nan 0.000 0.545 258 Q N -0.651 118.995 119.800 -0.257 0.000 2.167 258 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 258 Q C 2.153 178.059 176.000 -0.157 0.000 0.970 258 Q CA 0.560 56.192 55.803 -0.285 0.000 0.855 258 Q CB -0.318 28.252 28.738 -0.280 0.000 0.911 258 Q HN 0.571 nan 8.270 nan 0.000 0.438 259 F N 0.610 120.404 119.950 -0.260 0.000 2.098 259 F HA -0.167 4.360 4.527 -0.000 0.000 0.294 259 F C 2.142 177.811 175.800 -0.219 0.000 1.107 259 F CA 0.897 58.784 58.000 -0.189 0.000 1.234 259 F CB -0.281 38.607 39.000 -0.186 0.000 1.002 259 F HN -0.209 nan 8.300 nan 0.000 0.472 260 V N 1.231 120.849 119.914 -0.493 0.000 2.255 260 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 260 V C 2.542 178.518 176.094 -0.196 0.000 1.051 260 V CA 2.380 64.325 62.300 -0.592 0.000 1.018 260 V CB -0.763 30.384 31.823 -1.126 0.000 0.641 260 V HN 0.271 nan 8.190 nan 0.000 0.445 261 R N -0.543 119.815 120.500 -0.237 0.000 2.070 261 R HA -0.137 4.203 4.340 -0.000 0.000 0.233 261 R C 2.578 178.849 176.300 -0.048 0.000 1.137 261 R CA 1.875 57.949 56.100 -0.043 0.000 0.945 261 R CB -0.334 29.974 30.300 0.014 0.000 0.845 261 R HN 0.401 nan 8.270 nan 0.000 0.430 262 R N 0.430 120.858 120.500 -0.119 0.000 2.075 262 R HA -0.031 4.308 4.340 -0.000 0.000 0.220 262 R C 1.564 177.773 176.300 -0.152 0.000 1.118 262 R CA 0.809 56.842 56.100 -0.112 0.000 0.986 262 R CB 0.303 30.542 30.300 -0.102 0.000 0.884 262 R HN 0.055 nan 8.270 nan 0.000 0.439 263 E N -0.528 119.507 120.200 -0.274 0.000 2.482 263 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 263 E C 0.814 177.175 176.600 -0.398 0.000 1.047 263 E CA 0.563 56.734 56.400 -0.382 0.000 0.869 263 E CB 0.218 29.571 29.700 -0.579 0.000 0.836 263 E HN 0.307 nan 8.360 nan 0.000 0.520 264 F N -1.225 118.461 119.950 -0.440 0.000 2.444 264 F HA 0.132 4.659 4.527 -0.000 0.000 0.263 264 F C 1.606 177.249 175.800 -0.260 0.000 0.912 264 F CA 0.024 57.820 58.000 -0.341 0.000 1.122 264 F CB -0.271 38.515 39.000 -0.358 0.000 1.246 264 F HN -0.189 nan 8.300 nan 0.000 0.752 265 F N 1.218 121.305 119.950 0.229 0.000 2.146 265 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 265 F C 2.598 178.360 175.800 -0.065 0.000 1.096 265 F CA 1.742 59.818 58.000 0.127 0.000 1.275 265 F CB -0.715 38.228 39.000 -0.095 0.000 1.008 265 F HN 0.123 nan 8.300 nan 0.000 0.480 266 Q N 0.683 120.506 119.800 0.039 0.000 2.119 266 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 266 Q C 2.287 178.241 176.000 -0.078 0.000 0.972 266 Q CA 1.513 57.295 55.803 -0.035 0.000 0.847 266 Q CB -0.157 28.548 28.738 -0.055 0.000 0.903 266 Q HN 0.276 nan 8.270 nan 0.000 0.433 267 R N -0.667 119.759 120.500 -0.123 0.000 2.115 267 R HA 0.000 4.340 4.340 -0.000 0.000 0.226 267 R C 1.662 177.827 176.300 -0.224 0.000 1.100 267 R CA 1.185 57.188 56.100 -0.162 0.000 0.980 267 R CB 0.088 30.285 30.300 -0.171 0.000 0.875 267 R HN 0.361 nan 8.270 nan 0.000 0.445 268 L N -0.995 120.045 121.223 -0.304 0.000 2.470 268 L HA 0.269 4.609 4.340 -0.000 0.000 0.219 268 L C 2.460 179.033 176.870 -0.497 0.000 1.071 268 L CA 0.444 55.037 54.840 -0.412 0.000 0.850 268 L CB -0.292 41.419 42.059 -0.580 0.000 1.040 268 L HN 0.146 nan 8.230 nan 0.000 0.475 269 A N 1.424 124.031 122.820 -0.355 0.000 1.927 269 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 269 A C -0.127 177.300 177.584 -0.262 0.000 1.185 269 A CA 1.952 53.809 52.037 -0.300 0.000 0.639 269 A CB -1.724 17.406 19.000 0.217 0.000 0.820 269 A HN 0.245 nan 8.150 nan 0.000 0.451 270 P HA -0.161 nan 4.420 nan 0.000 0.215 270 P C 1.205 178.369 177.300 -0.228 0.000 1.157 270 P CA 1.306 64.320 63.100 -0.142 0.000 0.868 270 P CB -0.164 31.463 31.700 -0.121 0.000 0.788 271 R N -1.934 118.355 120.500 -0.352 0.000 2.397 271 R HA -0.046 4.294 4.340 -0.000 0.000 0.213 271 R C 0.572 176.407 176.300 -0.775 0.000 1.102 271 R CA 0.839 56.616 56.100 -0.538 0.000 1.040 271 R CB -0.611 29.292 30.300 -0.662 0.000 0.844 271 R HN 0.301 nan 8.270 nan 0.000 0.478 272 F N -0.891 118.765 119.950 -0.491 0.000 2.764 272 F HA 0.298 4.824 4.527 -0.000 0.000 0.310 272 F C 1.184 176.869 175.800 -0.191 0.000 1.124 272 F CA -0.072 57.678 58.000 -0.416 0.000 1.252 272 F CB 1.272 39.800 39.000 -0.787 0.000 1.010 272 F HN 0.058 nan 8.300 nan 0.000 0.518 273 G N 1.108 109.895 108.800 -0.022 0.000 2.160 273 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.251 273 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.251 273 G C -0.418 174.567 174.900 0.141 0.000 1.008 273 G CA 0.297 45.431 45.100 0.057 0.000 0.724 273 G HN 0.368 nan 8.290 nan 0.000 0.514 274 D N -0.223 120.253 120.400 0.127 0.000 2.427 274 D HA 0.467 5.106 4.640 -0.000 0.000 0.226 274 D C 0.926 177.344 176.300 0.196 0.000 1.076 274 D CA -0.830 53.314 54.000 0.239 0.000 0.849 274 D CB 0.252 41.283 40.800 0.385 0.000 1.052 274 D HN -0.008 nan 8.370 nan 0.000 0.515 275 N N 3.251 122.101 118.700 0.250 0.000 2.184 275 N HA 0.012 4.752 4.740 -0.000 0.000 0.206 275 N C 1.206 176.868 175.510 0.253 0.000 1.151 275 N CA -0.124 53.066 53.050 0.234 0.000 0.878 275 N CB 0.595 39.247 38.487 0.275 0.000 1.014 275 N HN 0.383 nan 8.380 nan 0.000 0.512 276 L N 1.156 122.510 121.223 0.217 0.000 2.013 276 L HA 0.031 4.371 4.340 -0.000 0.000 0.204 276 L C 1.971 179.013 176.870 0.287 0.000 1.081 276 L CA 1.930 56.844 54.840 0.124 0.000 0.751 276 L CB -1.211 40.847 42.059 -0.001 0.000 0.901 276 L HN -0.036 nan 8.230 nan 0.000 0.440 277 T N 0.722 115.430 114.554 0.257 0.000 2.685 277 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 277 T C -0.588 174.191 174.700 0.131 0.000 1.034 277 T CA 2.150 64.361 62.100 0.186 0.000 1.149 277 T CB -1.293 67.554 68.868 -0.034 0.000 0.860 277 T HN 0.314 nan 8.240 nan 0.000 0.449 278 P HA -0.036 nan 4.420 nan 0.000 0.221 278 P C 1.152 178.424 177.300 -0.046 0.000 1.145 278 P CA 0.600 63.706 63.100 0.009 0.000 0.795 278 P CB -0.168 31.544 31.700 0.021 0.000 0.775 279 F N -0.712 119.103 119.950 -0.225 0.000 2.102 279 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 279 F C 1.816 177.287 175.800 -0.548 0.000 1.105 279 F CA 1.604 59.266 58.000 -0.562 0.000 1.239 279 F CB -0.712 37.664 39.000 -1.040 0.000 0.991 279 F HN -0.198 nan 8.300 nan 0.000 0.474 280 F N 0.287 120.215 119.950 -0.037 0.000 2.163 280 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 280 F C 2.293 178.027 175.800 -0.110 0.000 1.094 280 F CA 1.187 59.150 58.000 -0.062 0.000 1.290 280 F CB -0.741 38.351 39.000 0.153 0.000 1.017 280 F HN -0.118 nan 8.300 nan 0.000 0.483 281 I N 0.204 120.827 120.570 0.088 0.000 2.454 281 I HA -0.301 3.869 4.170 -0.000 0.000 0.254 281 I C 1.883 177.943 176.117 -0.095 0.000 1.156 281 I CA 0.822 62.136 61.300 0.025 0.000 1.433 281 I CB -0.484 37.483 38.000 -0.054 0.000 1.082 281 I HN 0.175 nan 8.210 nan 0.000 0.432 282 N N 0.707 119.282 118.700 -0.209 0.000 2.166 282 N HA -0.186 4.553 4.740 -0.000 0.000 0.186 282 N C 1.837 177.163 175.510 -0.308 0.000 1.019 282 N CA 1.251 54.147 53.050 -0.257 0.000 0.856 282 N CB -0.198 38.072 38.487 -0.361 0.000 0.993 282 N HN 0.493 nan 8.380 nan 0.000 0.426 283 Q N 0.289 119.829 119.800 -0.433 0.000 2.046 283 Q HA 0.039 4.379 4.340 -0.000 0.000 0.200 283 Q C 2.122 177.639 176.000 -0.806 0.000 0.975 283 Q CA 1.452 56.872 55.803 -0.639 0.000 0.836 283 Q CB -0.173 28.181 28.738 -0.641 0.000 0.896 283 Q HN 0.367 nan 8.270 nan 0.000 0.428 284 A N 0.878 123.445 122.820 -0.422 0.000 1.940 284 A HA -0.230 4.089 4.320 -0.000 0.000 0.219 284 A C 2.030 179.627 177.584 0.022 0.000 1.176 284 A CA 1.338 53.283 52.037 -0.153 0.000 0.631 284 A CB -0.320 18.736 19.000 0.094 0.000 0.814 284 A HN 0.246 nan 8.150 nan 0.000 0.446 285 Q N -0.735 119.059 119.800 -0.010 0.000 2.187 285 Q HA -0.064 4.276 4.340 -0.000 0.000 0.199 285 Q C 2.155 178.239 176.000 0.140 0.000 0.957 285 Q CA 1.764 57.623 55.803 0.093 0.000 0.857 285 Q CB -0.930 27.822 28.738 0.022 0.000 0.929 285 Q HN 0.682 nan 8.270 nan 0.000 0.453 286 T N 0.709 115.275 114.554 0.020 0.000 2.737 286 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 286 T C 1.791 176.653 174.700 0.269 0.000 1.038 286 T CA 1.105 63.260 62.100 0.092 0.000 1.144 286 T CB -0.452 68.426 68.868 0.017 0.000 0.866 286 T HN 0.387 nan 8.240 nan 0.000 0.434 287 Y N -0.089 120.279 120.300 0.113 0.000 2.165 287 Y HA -0.158 4.391 4.550 -0.000 0.000 0.286 287 Y C 2.352 178.342 175.900 0.150 0.000 1.155 287 Y CA 0.658 58.836 58.100 0.129 0.000 1.164 287 Y CB -0.418 38.122 38.460 0.133 0.000 0.978 287 Y HN 0.143 nan 8.280 nan 0.000 0.513 288 F N 1.540 121.637 119.950 0.245 0.000 2.102 288 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 288 F C 2.356 178.242 175.800 0.144 0.000 1.105 288 F CA 1.537 59.646 58.000 0.182 0.000 1.239 288 F CB -0.324 38.773 39.000 0.162 0.000 0.991 288 F HN -0.029 nan 8.300 nan 0.000 0.474 289 Q N 0.276 120.215 119.800 0.232 0.000 2.291 289 Q HA -0.091 4.249 4.340 -0.000 0.000 0.205 289 Q C 2.461 178.484 176.000 0.038 0.000 0.970 289 Q CA 1.296 57.174 55.803 0.125 0.000 0.876 289 Q CB -0.297 28.553 28.738 0.186 0.000 0.935 289 Q HN 0.548 nan 8.270 nan 0.000 0.455 290 I N 0.089 120.705 120.570 0.076 0.000 2.277 290 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 290 I C 2.181 178.318 176.117 0.034 0.000 1.094 290 I CA 0.846 62.197 61.300 0.084 0.000 1.393 290 I CB -0.262 37.826 38.000 0.146 0.000 1.078 290 I HN 0.044 nan 8.210 nan 0.000 0.417 291 A N 0.617 123.398 122.820 -0.066 0.000 1.933 291 A HA -0.260 4.059 4.320 -0.000 0.000 0.218 291 A C 2.348 179.643 177.584 -0.481 0.000 1.175 291 A CA 1.773 53.611 52.037 -0.331 0.000 0.628 291 A CB -0.522 18.156 19.000 -0.536 0.000 0.814 291 A HN 0.343 nan 8.150 nan 0.000 0.444 292 K N -0.314 119.844 120.400 -0.403 0.000 2.103 292 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 292 K C 2.153 178.673 176.600 -0.133 0.000 1.048 292 K CA 1.745 57.849 56.287 -0.304 0.000 0.930 292 K CB -0.218 32.129 32.500 -0.255 0.000 0.716 292 K HN 0.658 nan 8.250 nan 0.000 0.444 293 Q N -0.659 119.113 119.800 -0.046 0.000 2.084 293 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 293 Q C 2.158 178.231 176.000 0.122 0.000 0.978 293 Q CA 1.503 57.336 55.803 0.049 0.000 0.844 293 Q CB -0.180 28.603 28.738 0.076 0.000 0.898 293 Q HN 0.529 nan 8.270 nan 0.000 0.426 294 G N 0.107 109.013 108.800 0.178 0.000 2.394 294 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 294 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 294 G C 1.516 176.635 174.900 0.366 0.000 1.165 294 G CA 0.610 45.977 45.100 0.445 0.000 0.784 294 G HN 0.188 nan 8.290 nan 0.000 0.535 295 V N 0.588 120.458 119.914 -0.074 0.000 2.343 295 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 295 V C 2.920 178.998 176.094 -0.027 0.000 1.051 295 V CA 2.282 64.488 62.300 -0.156 0.000 1.036 295 V CB -0.572 31.015 31.823 -0.394 0.000 0.654 295 V HN 0.424 nan 8.190 nan 0.000 0.451 296 Q N -0.608 119.167 119.800 -0.042 0.000 2.050 296 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 296 Q C 2.273 178.311 176.000 0.062 0.000 0.980 296 Q CA 1.867 57.657 55.803 -0.022 0.000 0.840 296 Q CB -0.338 28.482 28.738 0.137 0.000 0.898 296 Q HN 0.686 nan 8.270 nan 0.000 0.424 297 D N 0.403 120.893 120.400 0.150 0.000 2.123 297 D HA -0.181 4.458 4.640 -0.000 0.000 0.196 297 D C 1.925 178.328 176.300 0.173 0.000 0.992 297 D CA 0.912 55.036 54.000 0.206 0.000 0.833 297 D CB 0.197 41.170 40.800 0.289 0.000 0.954 297 D HN 0.138 nan 8.370 nan 0.000 0.455 298 L N -0.120 121.135 121.223 0.054 0.000 2.023 298 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 298 L C 1.976 178.628 176.870 -0.363 0.000 1.073 298 L CA 1.582 56.262 54.840 -0.267 0.000 0.745 298 L CB -1.028 40.623 42.059 -0.681 0.000 0.900 298 L HN 0.038 nan 8.230 nan 0.000 0.435 299 Y N -2.419 117.848 120.300 -0.055 0.000 2.490 299 Y HA -0.044 4.506 4.550 -0.000 0.000 0.285 299 Y C 1.678 177.588 175.900 0.015 0.000 1.117 299 Y CA 1.235 59.294 58.100 -0.067 0.000 1.262 299 Y CB -0.107 38.321 38.460 -0.053 0.000 1.043 299 Y HN 0.199 nan 8.280 nan 0.000 0.553 300 Y N -1.937 118.512 120.300 0.248 0.000 2.447 300 Y HA -0.025 4.525 4.550 -0.000 0.000 0.286 300 Y C 2.356 178.320 175.900 0.106 0.000 1.153 300 Y CA 0.053 58.255 58.100 0.170 0.000 1.241 300 Y CB -0.300 38.249 38.460 0.148 0.000 1.284 300 Y HN -0.054 nan 8.280 nan 0.000 0.520 301 N N 0.348 119.192 118.700 0.240 0.000 2.188 301 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 301 N C 1.395 176.963 175.510 0.096 0.000 1.018 301 N CA 1.458 54.597 53.050 0.148 0.000 0.858 301 N CB -0.039 38.526 38.487 0.129 0.000 0.989 301 N HN 0.303 nan 8.380 nan 0.000 0.426 302 C N -0.096 119.250 119.300 0.077 0.000 2.568 302 C HA 0.232 4.692 4.460 -0.000 0.000 0.284 302 C C 2.763 177.752 174.990 -0.001 0.000 1.338 302 C CA -0.137 58.897 59.018 0.026 0.000 1.724 302 C CB -0.930 26.820 27.740 0.016 0.000 2.131 302 C HN 0.369 nan 8.230 nan 0.000 0.513 303 L N 0.905 122.128 121.223 0.000 0.000 2.121 303 L HA 0.158 4.498 4.340 -0.000 0.000 0.200 303 L C 2.820 179.740 176.870 0.084 0.000 1.077 303 L CA 1.619 56.460 54.840 0.002 0.000 0.766 303 L CB -1.392 40.664 42.059 -0.004 0.000 0.931 303 L HN 0.449 nan 8.230 nan 0.000 0.452 304 G N -0.396 108.499 108.800 0.159 0.000 2.479 304 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 304 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 304 G C 0.696 175.672 174.900 0.126 0.000 1.115 304 G CA 0.945 46.152 45.100 0.179 0.000 0.757 304 G HN 0.316 nan 8.290 nan 0.000 0.560 305 D N -0.070 120.397 120.400 0.112 0.000 2.501 305 D HA 0.098 4.738 4.640 -0.000 0.000 0.224 305 D C 0.078 176.413 176.300 0.059 0.000 1.202 305 D CA -0.419 53.628 54.000 0.078 0.000 0.829 305 D CB 0.233 41.079 40.800 0.077 0.000 1.023 305 D HN 0.217 nan 8.370 nan 0.000 0.499 306 D N 2.299 122.739 120.400 0.067 0.000 2.487 306 D HA -0.046 4.594 4.640 -0.000 0.000 0.243 306 D C -1.205 175.124 176.300 0.050 0.000 1.154 306 D CA -0.962 53.076 54.000 0.063 0.000 0.876 306 D CB 1.742 42.605 40.800 0.105 0.000 1.161 306 D HN 0.012 nan 8.370 nan 0.000 0.478 307 P HA -0.129 nan 4.420 nan 0.000 0.229 307 P C 0.610 177.875 177.300 -0.058 0.000 1.150 307 P CA 1.066 64.161 63.100 -0.009 0.000 0.765 307 P CB 0.459 32.155 31.700 -0.007 0.000 0.783 308 E N -1.414 118.736 120.200 -0.084 0.000 2.444 308 E HA 0.128 4.478 4.350 -0.000 0.000 0.209 308 E C 0.655 176.926 176.600 -0.548 0.000 0.806 308 E CA 0.073 56.273 56.400 -0.334 0.000 1.240 308 E CB 0.049 29.499 29.700 -0.416 0.000 1.238 308 E HN 0.040 nan 8.360 nan 0.000 0.591 309 F N 0.372 120.324 119.950 0.003 0.000 2.764 309 F HA 0.371 4.898 4.527 -0.000 0.000 0.310 309 F C 1.686 177.530 175.800 0.074 0.000 1.124 309 F CA -0.071 57.961 58.000 0.053 0.000 1.252 309 F CB 0.681 39.715 39.000 0.057 0.000 1.010 309 F HN -0.016 nan 8.300 nan 0.000 0.518 310 S N 0.792 116.579 115.700 0.144 0.000 2.359 310 S HA -0.259 4.211 4.470 -0.000 0.000 0.223 310 S C 1.907 176.562 174.600 0.092 0.000 1.039 310 S CA 2.525 60.786 58.200 0.102 0.000 1.042 310 S CB -0.212 63.021 63.200 0.056 0.000 0.915 310 S HN 0.404 nan 8.310 nan 0.000 0.439 311 D N -0.742 119.708 120.400 0.084 0.000 2.092 311 D HA -0.104 4.536 4.640 -0.000 0.000 0.193 311 D C 1.700 178.053 176.300 0.088 0.000 0.994 311 D CA 1.585 55.627 54.000 0.071 0.000 0.828 311 D CB -0.486 40.351 40.800 0.062 0.000 0.963 311 D HN 0.592 nan 8.370 nan 0.000 0.450 312 Y N 1.613 121.940 120.300 0.046 0.000 2.081 312 Y HA -0.267 4.283 4.550 -0.000 0.000 0.280 312 Y C 1.917 177.805 175.900 -0.019 0.000 1.163 312 Y CA 1.774 59.902 58.100 0.046 0.000 1.135 312 Y CB -0.500 38.054 38.460 0.156 0.000 0.970 312 Y HN -0.046 nan 8.280 nan 0.000 0.498 313 N N 0.452 119.114 118.700 -0.063 0.000 2.104 313 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 313 N C 1.915 177.268 175.510 -0.260 0.000 1.024 313 N CA 1.765 54.682 53.050 -0.221 0.000 0.853 313 N CB -0.430 38.050 38.487 -0.011 0.000 1.008 313 N HN 0.477 nan 8.380 nan 0.000 0.424 314 R N 0.151 120.583 120.500 -0.114 0.000 2.096 314 R HA -0.025 4.314 4.340 -0.000 0.000 0.235 314 R C 2.070 178.282 176.300 -0.147 0.000 1.127 314 R CA 1.336 57.389 56.100 -0.079 0.000 0.968 314 R CB -0.620 29.678 30.300 -0.002 0.000 0.861 314 R HN 0.229 nan 8.270 nan 0.000 0.440 315 T N 0.988 115.430 114.554 -0.187 0.000 2.652 315 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 315 T C 2.031 176.530 174.700 -0.336 0.000 1.039 315 T CA 1.506 63.488 62.100 -0.197 0.000 1.153 315 T CB -0.200 68.558 68.868 -0.184 0.000 0.863 315 T HN 0.002 nan 8.240 nan 0.000 0.428 316 V N 1.388 120.949 119.914 -0.589 0.000 2.407 316 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 316 V C 2.436 177.878 176.094 -1.088 0.000 1.055 316 V CA 1.639 63.409 62.300 -0.883 0.000 1.049 316 V CB -0.582 30.561 31.823 -1.134 0.000 0.662 316 V HN 0.504 nan 8.190 nan 0.000 0.455 317 M N -1.215 117.885 119.600 -0.834 0.000 2.254 317 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 317 M C 2.418 178.594 176.300 -0.207 0.000 1.066 317 M CA 1.446 56.292 55.300 -0.757 0.000 1.123 317 M CB -0.354 31.829 32.600 -0.695 0.000 1.388 317 M HN 0.184 nan 8.290 nan 0.000 0.425 318 R N 0.257 120.712 120.500 -0.076 0.000 2.075 318 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 318 R C 2.108 178.514 176.300 0.177 0.000 1.126 318 R CA 1.188 57.401 56.100 0.188 0.000 0.963 318 R CB -0.500 29.942 30.300 0.237 0.000 0.858 318 R HN 0.417 nan 8.270 nan 0.000 0.435 319 N N 0.523 119.226 118.700 0.004 0.000 2.069 319 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 319 N C 1.483 177.123 175.510 0.217 0.000 1.031 319 N CA 1.374 54.454 53.050 0.049 0.000 0.852 319 N CB -0.118 38.308 38.487 -0.101 0.000 1.018 319 N HN 0.238 nan 8.380 nan 0.000 0.423 320 W N 1.269 122.615 121.300 0.077 0.000 2.363 320 W HA 0.021 4.681 4.660 -0.000 0.000 0.296 320 W C 2.403 179.116 176.519 0.324 0.000 1.212 320 W CA 0.944 58.417 57.345 0.212 0.000 1.260 320 W CB -1.431 28.145 29.460 0.194 0.000 1.131 320 W HN 0.096 nan 8.180 nan 0.000 0.530 321 T N -0.324 114.506 114.554 0.460 0.000 2.777 321 T HA -0.089 4.260 4.350 -0.000 0.000 0.266 321 T C 2.085 176.845 174.700 0.099 0.000 1.040 321 T CA 1.873 64.105 62.100 0.220 0.000 1.141 321 T CB -0.776 67.945 68.868 -0.246 0.000 0.868 321 T HN 0.253 nan 8.240 nan 0.000 0.444 322 G N 1.225 110.133 108.800 0.180 0.000 2.422 322 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 322 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 322 G C 1.482 176.463 174.900 0.135 0.000 1.140 322 G CA 0.795 46.060 45.100 0.275 0.000 0.775 322 G HN 0.456 nan 8.290 nan 0.000 0.545 323 K N -0.719 119.729 120.400 0.081 0.000 2.097 323 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 323 K C 1.868 178.232 176.600 -0.394 0.000 1.050 323 K CA 1.016 57.194 56.287 -0.181 0.000 0.938 323 K CB -0.209 32.152 32.500 -0.232 0.000 0.718 323 K HN 0.508 nan 8.250 nan 0.000 0.442 324 W N 0.130 121.484 121.300 0.090 0.000 3.107 324 W HA 0.119 4.779 4.660 -0.000 0.000 0.293 324 W C 1.438 177.969 176.519 0.020 0.000 1.239 324 W CA -0.676 56.693 57.345 0.040 0.000 1.653 324 W CB 0.150 29.630 29.460 0.032 0.000 1.068 324 W HN 0.078 nan 8.180 nan 0.000 0.615 325 L N 0.983 122.309 121.223 0.173 0.000 2.083 325 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 325 L C 2.149 179.054 176.870 0.058 0.000 1.083 325 L CA 2.034 56.915 54.840 0.068 0.000 0.752 325 L CB -0.725 41.387 42.059 0.089 0.000 0.899 325 L HN 0.029 nan 8.230 nan 0.000 0.433 326 E N -0.472 119.764 120.200 0.059 0.000 2.015 326 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 326 E C -0.436 176.185 176.600 0.035 0.000 0.991 326 E CA 1.448 57.867 56.400 0.032 0.000 0.802 326 E CB -0.769 28.933 29.700 0.002 0.000 0.759 326 E HN 0.388 nan 8.360 nan 0.000 0.447 327 P HA -0.097 nan 4.420 nan 0.000 0.218 327 P C 1.020 178.390 177.300 0.118 0.000 1.148 327 P CA 1.473 64.615 63.100 0.070 0.000 0.822 327 P CB 0.021 31.791 31.700 0.116 0.000 0.784 328 T N -0.866 113.789 114.554 0.169 0.000 2.857 328 T HA -0.038 4.311 4.350 -0.000 0.000 0.266 328 T C 1.740 176.490 174.700 0.083 0.000 1.048 328 T CA 0.901 63.120 62.100 0.198 0.000 1.139 328 T CB -0.710 68.248 68.868 0.150 0.000 0.874 328 T HN 0.090 nan 8.240 nan 0.000 0.455 329 I N 1.259 121.850 120.570 0.036 0.000 2.315 329 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 329 I C 2.888 179.023 176.117 0.030 0.000 1.117 329 I CA 0.872 62.177 61.300 0.008 0.000 1.404 329 I CB -0.405 37.594 38.000 -0.002 0.000 1.071 329 I HN 0.189 nan 8.210 nan 0.000 0.419 330 A N 0.809 123.650 122.820 0.035 0.000 1.902 330 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 330 A C 2.540 180.151 177.584 0.047 0.000 1.181 330 A CA 1.849 53.904 52.037 0.031 0.000 0.623 330 A CB -0.756 18.254 19.000 0.017 0.000 0.818 330 A HN 0.428 nan 8.150 nan 0.000 0.443 331 A N -0.346 122.499 122.820 0.041 0.000 1.902 331 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 331 A C 2.184 179.886 177.584 0.197 0.000 1.181 331 A CA 1.464 53.498 52.037 -0.005 0.000 0.623 331 A CB -0.571 18.281 19.000 -0.246 0.000 0.818 331 A HN 0.469 nan 8.150 nan 0.000 0.443 332 L N -1.109 120.255 121.223 0.236 0.000 2.046 332 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 332 L C 2.833 179.817 176.870 0.190 0.000 1.077 332 L CA 1.654 56.647 54.840 0.254 0.000 0.747 332 L CB -0.470 41.606 42.059 0.029 0.000 0.896 332 L HN 0.474 nan 8.230 nan 0.000 0.432 333 R N 0.388 120.951 120.500 0.106 0.000 2.080 333 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 333 R C 1.820 178.182 176.300 0.104 0.000 1.137 333 R CA 2.326 58.472 56.100 0.077 0.000 0.943 333 R CB -0.266 30.059 30.300 0.041 0.000 0.846 333 R HN 0.307 nan 8.270 nan 0.000 0.431 334 D N -0.249 120.219 120.400 0.114 0.000 2.144 334 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 334 D C 1.492 177.854 176.300 0.104 0.000 0.984 334 D CA 0.938 54.992 54.000 0.091 0.000 0.834 334 D CB -0.316 40.534 40.800 0.083 0.000 0.955 334 D HN 0.208 nan 8.370 nan 0.000 0.465 335 F N 0.835 120.813 119.950 0.047 0.000 2.293 335 F HA -0.136 4.390 4.527 -0.000 0.000 0.300 335 F C 2.011 177.805 175.800 -0.011 0.000 1.086 335 F CA 0.821 58.810 58.000 -0.017 0.000 1.375 335 F CB -0.077 39.010 39.000 0.145 0.000 1.045 335 F HN -0.148 nan 8.300 nan 0.000 0.516 336 M N -0.036 119.651 119.600 0.146 0.000 2.267 336 M HA -0.112 4.367 4.480 -0.000 0.000 0.263 336 M C 2.482 178.845 176.300 0.105 0.000 1.063 336 M CA 1.253 56.699 55.300 0.243 0.000 1.090 336 M CB -2.315 30.401 32.600 0.192 0.000 1.392 336 M HN 0.256 nan 8.290 nan 0.000 0.422 337 G N -0.129 108.639 108.800 -0.053 0.000 2.498 337 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 337 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 337 G C 1.515 176.293 174.900 -0.203 0.000 1.119 337 G CA 0.341 45.390 45.100 -0.084 0.000 0.766 337 G HN 0.420 nan 8.290 nan 0.000 0.552 338 L N -0.599 120.331 121.223 -0.488 0.000 2.291 338 L HA 0.318 4.658 4.340 -0.000 0.000 0.214 338 L C 2.144 178.819 176.870 -0.326 0.000 1.120 338 L CA 0.943 55.381 54.840 -0.669 0.000 0.799 338 L CB -0.400 40.850 42.059 -1.349 0.000 0.925 338 L HN 0.226 nan 8.230 nan 0.000 0.446 339 F N -0.577 119.331 119.950 -0.069 0.000 2.365 339 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 339 F C 2.392 178.228 175.800 0.060 0.000 1.090 339 F CA 0.808 58.853 58.000 0.075 0.000 1.408 339 F CB -0.630 38.420 39.000 0.084 0.000 1.060 339 F HN 0.171 nan 8.300 nan 0.000 0.534 340 A N -0.153 122.776 122.820 0.181 0.000 2.119 340 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 340 A C 2.120 179.775 177.584 0.120 0.000 1.153 340 A CA 0.895 53.008 52.037 0.126 0.000 0.692 340 A CB -0.333 18.712 19.000 0.075 0.000 0.799 340 A HN 0.184 nan 8.150 nan 0.000 0.458 341 K N -0.337 120.136 120.400 0.121 0.000 2.314 341 K HA 0.182 4.502 4.320 -0.000 0.000 0.198 341 K C 0.247 177.067 176.600 0.365 0.000 1.045 341 K CA 0.011 56.399 56.287 0.168 0.000 0.988 341 K CB -0.198 32.317 32.500 0.026 0.000 0.783 341 K HN 0.431 nan 8.250 nan 0.000 0.484 342 L N 2.899 124.332 121.223 0.350 0.000 2.461 342 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 342 L C -2.015 174.987 176.870 0.221 0.000 1.197 342 L CA -1.796 53.201 54.840 0.262 0.000 0.836 342 L CB -0.304 41.844 42.059 0.148 0.000 1.105 342 L HN -0.136 nan 8.230 nan 0.000 0.477 343 P HA 0.026 nan 4.420 nan 0.000 0.268 343 P C -0.621 176.756 177.300 0.128 0.000 1.208 343 P CA -0.248 62.963 63.100 0.185 0.000 0.777 343 P CB 0.500 32.332 31.700 0.220 0.000 0.875 344 A N 2.234 125.111 122.820 0.094 0.000 2.520 344 A HA 0.390 4.710 4.320 -0.000 0.000 0.235 344 A C 1.608 179.212 177.584 0.033 0.000 1.065 344 A CA 0.696 52.769 52.037 0.061 0.000 0.764 344 A CB -1.332 17.697 19.000 0.047 0.000 1.002 344 A HN 0.903 nan 8.150 nan 0.000 0.502 345 G N 1.118 109.926 108.800 0.014 0.000 2.189 345 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.267 345 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.267 345 G C 0.992 175.864 174.900 -0.046 0.000 0.975 345 G CA 1.332 46.421 45.100 -0.019 0.000 0.644 345 G HN 1.118 nan 8.290 nan 0.000 0.537 346 T N -0.844 113.697 114.554 -0.022 0.000 2.746 346 T HA 0.219 4.569 4.350 -0.000 0.000 0.267 346 T C 1.141 175.795 174.700 -0.078 0.000 1.039 346 T CA 2.325 64.388 62.100 -0.062 0.000 1.142 346 T CB -0.016 68.885 68.868 0.055 0.000 0.866 346 T HN 0.951 nan 8.240 nan 0.000 0.444 347 T N 0.604 115.140 114.554 -0.030 0.000 2.786 347 T HA 0.468 4.818 4.350 -0.000 0.000 0.316 347 T C -2.324 172.347 174.700 -0.049 0.000 1.503 347 T CA -0.915 61.154 62.100 -0.050 0.000 1.019 347 T CB 1.795 70.640 68.868 -0.039 0.000 1.415 347 T HN 0.296 nan 8.240 nan 0.000 0.496 348 D N 0.488 120.843 120.400 -0.075 0.000 2.497 348 D HA 0.413 5.053 4.640 -0.000 0.000 0.243 348 D C 0.904 177.138 176.300 -0.110 0.000 1.039 348 D CA -0.864 53.093 54.000 -0.072 0.000 1.052 348 D CB 1.028 41.799 40.800 -0.049 0.000 1.344 348 D HN 0.538 nan 8.370 nan 0.000 0.553 349 K N -0.569 119.778 120.400 -0.089 0.000 2.281 349 K HA -0.219 4.101 4.320 -0.000 0.000 0.203 349 K C 1.516 178.073 176.600 -0.070 0.000 1.046 349 K CA 1.398 57.626 56.287 -0.098 0.000 0.938 349 K CB 0.088 32.553 32.500 -0.058 0.000 0.737 349 K HN 0.561 nan 8.250 nan 0.000 0.458 350 E N 0.623 120.795 120.200 -0.046 0.000 2.046 350 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 350 E C 1.543 178.136 176.600 -0.012 0.000 0.982 350 E CA 1.060 57.451 56.400 -0.016 0.000 0.800 350 E CB 0.105 29.799 29.700 -0.011 0.000 0.756 350 E HN 0.375 nan 8.360 nan 0.000 0.449 351 E N 0.460 120.637 120.200 -0.039 0.000 2.077 351 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 351 E C 2.256 178.841 176.600 -0.023 0.000 0.989 351 E CA 1.184 57.565 56.400 -0.032 0.000 0.800 351 E CB -0.102 29.562 29.700 -0.059 0.000 0.746 351 E HN 0.402 nan 8.360 nan 0.000 0.452 352 I N 1.003 121.511 120.570 -0.103 0.000 2.226 352 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 352 I C 2.408 178.529 176.117 0.007 0.000 1.100 352 I CA 1.167 62.390 61.300 -0.129 0.000 1.374 352 I CB -0.375 37.356 38.000 -0.449 0.000 1.057 352 I HN 0.101 nan 8.210 nan 0.000 0.413 353 T N 0.705 115.256 114.554 -0.005 0.000 2.777 353 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 353 T C 2.081 176.878 174.700 0.162 0.000 1.040 353 T CA 1.334 63.457 62.100 0.039 0.000 1.141 353 T CB -0.288 68.625 68.868 0.075 0.000 0.868 353 T HN 0.463 nan 8.240 nan 0.000 0.444 354 A N 2.069 124.991 122.820 0.170 0.000 1.883 354 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 354 A C 2.603 180.314 177.584 0.212 0.000 1.186 354 A CA 2.306 54.466 52.037 0.205 0.000 0.624 354 A CB -0.998 18.067 19.000 0.109 0.000 0.822 354 A HN 0.610 nan 8.150 nan 0.000 0.444 355 S N -0.540 115.269 115.700 0.183 0.000 2.402 355 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 355 S C 1.810 176.606 174.600 0.326 0.000 1.021 355 S CA 1.429 59.761 58.200 0.220 0.000 0.974 355 S CB -0.552 62.763 63.200 0.191 0.000 0.800 355 S HN 0.299 nan 8.310 nan 0.000 0.484 356 L N -0.087 121.310 121.223 0.290 0.000 2.056 356 L HA 0.088 4.428 4.340 -0.000 0.000 0.207 356 L C 2.438 179.357 176.870 0.081 0.000 1.078 356 L CA 1.465 56.379 54.840 0.124 0.000 0.749 356 L CB -0.583 41.391 42.059 -0.142 0.000 0.901 356 L HN 0.299 nan 8.230 nan 0.000 0.433 357 Y N -0.810 119.559 120.300 0.115 0.000 2.352 357 Y HA -0.217 4.333 4.550 -0.000 0.000 0.292 357 Y C 2.666 178.643 175.900 0.129 0.000 1.136 357 Y CA 0.840 59.005 58.100 0.108 0.000 1.227 357 Y CB -0.015 38.495 38.460 0.082 0.000 0.991 357 Y HN 0.064 nan 8.280 nan 0.000 0.545 358 R N -0.767 119.903 120.500 0.284 0.000 2.066 358 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 358 R C 2.136 178.570 176.300 0.224 0.000 1.131 358 R CA 1.539 57.770 56.100 0.218 0.000 0.955 358 R CB -0.646 29.754 30.300 0.167 0.000 0.851 358 R HN 0.181 nan 8.270 nan 0.000 0.432 359 V N 0.563 120.614 119.914 0.228 0.000 2.343 359 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 359 V C 2.314 178.565 176.094 0.262 0.000 1.051 359 V CA 1.504 63.937 62.300 0.221 0.000 1.036 359 V CB -0.214 31.742 31.823 0.221 0.000 0.654 359 V HN 0.125 nan 8.190 nan 0.000 0.451 360 V N -0.074 119.989 119.914 0.248 0.000 2.453 360 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 360 V C 2.209 178.554 176.094 0.418 0.000 1.048 360 V CA 1.906 64.404 62.300 0.330 0.000 1.049 360 V CB -0.617 31.344 31.823 0.230 0.000 0.672 360 V HN 0.528 nan 8.190 nan 0.000 0.457 361 D N 0.096 120.695 120.400 0.332 0.000 2.144 361 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 361 D C 1.878 178.330 176.300 0.254 0.000 0.978 361 D CA 1.156 55.319 54.000 0.271 0.000 0.833 361 D CB -0.249 40.680 40.800 0.216 0.000 0.961 361 D HN 0.396 nan 8.370 nan 0.000 0.470 362 D N -0.550 120.019 120.400 0.281 0.000 2.178 362 D HA -0.120 4.519 4.640 -0.000 0.000 0.202 362 D C 1.839 178.377 176.300 0.395 0.000 0.974 362 D CA 0.395 54.566 54.000 0.285 0.000 0.841 362 D CB -0.307 40.664 40.800 0.286 0.000 0.953 362 D HN 0.319 nan 8.370 nan 0.000 0.478 363 W N 1.645 123.114 121.300 0.282 0.000 2.379 363 W HA -0.041 4.619 4.660 -0.000 0.000 0.307 363 W C 2.019 178.749 176.519 0.353 0.000 1.200 363 W CA 0.900 58.460 57.345 0.359 0.000 1.297 363 W CB -0.519 29.049 29.460 0.179 0.000 1.140 363 W HN -0.161 nan 8.180 nan 0.000 0.507 364 I N 0.626 121.244 120.570 0.080 0.000 2.286 364 I HA -0.287 3.882 4.170 -0.000 0.000 0.248 364 I C 2.588 178.651 176.117 -0.090 0.000 1.115 364 I CA 1.372 62.582 61.300 -0.150 0.000 1.392 364 I CB -0.579 37.464 38.000 0.073 0.000 1.065 364 I HN -0.019 nan 8.210 nan 0.000 0.418 365 E N 1.134 121.355 120.200 0.035 0.000 2.007 365 E HA -0.239 4.111 4.350 -0.000 0.000 0.203 365 E C 1.673 178.236 176.600 -0.062 0.000 1.020 365 E CA 1.722 58.132 56.400 0.016 0.000 0.845 365 E CB -0.357 29.391 29.700 0.079 0.000 0.779 365 E HN 0.444 nan 8.360 nan 0.000 0.466 366 D N -1.385 118.976 120.400 -0.064 0.000 2.317 366 D HA -0.056 4.584 4.640 -0.000 0.000 0.211 366 D C 1.316 177.289 176.300 -0.545 0.000 0.966 366 D CA 0.768 54.579 54.000 -0.314 0.000 0.876 366 D CB 0.062 40.587 40.800 -0.459 0.000 0.927 366 D HN 0.290 nan 8.370 nan 0.000 0.519 367 Y N 0.108 120.299 120.300 -0.182 0.000 3.105 367 Y HA 0.371 4.920 4.550 -0.000 0.000 0.216 367 Y C 2.333 177.980 175.900 -0.420 0.000 0.943 367 Y CA -0.025 57.943 58.100 -0.220 0.000 1.535 367 Y CB -0.842 37.547 38.460 -0.119 0.000 1.475 367 Y HN -0.138 nan 8.280 nan 0.000 0.435 368 A N 0.873 123.381 122.820 -0.519 0.000 1.892 368 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 368 A C 2.293 179.783 177.584 -0.156 0.000 1.188 368 A CA 2.928 54.716 52.037 -0.416 0.000 0.631 368 A CB -1.338 17.206 19.000 -0.760 0.000 0.822 368 A HN 0.534 nan 8.150 nan 0.000 0.447 369 S N -0.822 114.764 115.700 -0.190 0.000 2.447 369 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 369 S C 1.820 176.327 174.600 -0.155 0.000 1.006 369 S CA 0.920 59.047 58.200 -0.121 0.000 0.957 369 S CB -0.356 62.782 63.200 -0.103 0.000 0.773 369 S HN 0.526 nan 8.310 nan 0.000 0.507 370 R N 1.666 121.984 120.500 -0.302 0.000 2.148 370 R HA 0.171 4.510 4.340 -0.000 0.000 0.227 370 R C 1.984 178.144 176.300 -0.234 0.000 1.103 370 R CA 1.261 57.113 56.100 -0.413 0.000 0.983 370 R CB -0.783 28.858 30.300 -1.099 0.000 0.874 370 R HN 0.823 nan 8.270 nan 0.000 0.451 371 I N -2.205 118.294 120.570 -0.118 0.000 3.974 371 I HA 0.233 4.403 4.170 -0.000 0.000 0.334 371 I C -0.947 175.209 176.117 0.066 0.000 1.437 371 I CA -0.247 61.074 61.300 0.034 0.000 1.113 371 I CB 0.298 38.386 38.000 0.148 0.000 1.063 371 I HN -0.207 nan 8.210 nan 0.000 0.400 372 D N 1.865 122.284 120.400 0.031 0.000 2.772 372 D HA -0.271 4.369 4.640 -0.000 0.000 0.233 372 D C -0.295 176.059 176.300 0.090 0.000 1.143 372 D CA 0.860 54.883 54.000 0.038 0.000 0.700 372 D CB -1.472 39.339 40.800 0.018 0.000 1.076 372 D HN 0.527 nan 8.370 nan 0.000 0.430 373 F N 1.615 121.556 119.950 -0.014 0.000 2.444 373 F HA 0.166 4.693 4.527 -0.000 0.000 0.360 373 F C 0.746 176.559 175.800 0.022 0.000 1.106 373 F CA -0.537 57.481 58.000 0.029 0.000 1.170 373 F CB 0.584 39.625 39.000 0.069 0.000 1.113 373 F HN -0.331 nan 8.300 nan 0.000 0.521 374 K N 6.580 126.711 120.400 -0.448 0.000 2.278 374 K HA 0.339 4.658 4.320 -0.000 0.000 0.289 374 K C -0.302 176.101 176.600 -0.328 0.000 1.080 374 K CA -0.019 56.091 56.287 -0.294 0.000 0.934 374 K CB 0.298 32.663 32.500 -0.225 0.000 1.093 374 K HN 0.627 nan 8.250 nan 0.000 0.459 375 A N 2.910 125.720 122.820 -0.017 0.000 2.305 375 A HA 0.235 4.555 4.320 -0.000 0.000 0.322 375 A C -0.487 177.198 177.584 0.168 0.000 1.187 375 A CA -0.680 51.479 52.037 0.203 0.000 0.825 375 A CB 0.665 19.953 19.000 0.480 0.000 1.164 375 A HN 0.533 nan 8.150 nan 0.000 0.498 376 D N 2.077 122.582 120.400 0.176 0.000 2.427 376 D HA 0.197 4.836 4.640 -0.000 0.000 0.226 376 D C 1.437 177.854 176.300 0.195 0.000 1.076 376 D CA -0.453 53.636 54.000 0.148 0.000 0.849 376 D CB 0.852 41.712 40.800 0.100 0.000 1.052 376 D HN 0.637 nan 8.370 nan 0.000 0.515 377 R N 2.876 123.512 120.500 0.228 0.000 2.091 377 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 377 R C 0.727 177.192 176.300 0.275 0.000 1.136 377 R CA 1.137 57.411 56.100 0.289 0.000 0.959 377 R CB -0.300 30.226 30.300 0.376 0.000 0.856 377 R HN 0.304 nan 8.270 nan 0.000 0.437 378 D N 1.248 121.814 120.400 0.276 0.000 2.117 378 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 378 D C 2.131 178.499 176.300 0.115 0.000 0.987 378 D CA 1.118 55.264 54.000 0.243 0.000 0.829 378 D CB -0.259 40.653 40.800 0.186 0.000 0.961 378 D HN 0.398 nan 8.370 nan 0.000 0.460 379 Q N 0.608 120.469 119.800 0.102 0.000 2.050 379 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 379 Q C 2.739 178.766 176.000 0.044 0.000 0.980 379 Q CA 0.764 56.608 55.803 0.069 0.000 0.840 379 Q CB -0.233 28.552 28.738 0.079 0.000 0.898 379 Q HN 0.426 nan 8.270 nan 0.000 0.424 380 I N 0.392 120.996 120.570 0.056 0.000 2.113 380 I HA -0.265 3.905 4.170 -0.000 0.000 0.238 380 I C 2.473 178.552 176.117 -0.062 0.000 1.070 380 I CA 1.015 62.325 61.300 0.018 0.000 1.332 380 I CB -0.533 37.497 38.000 0.051 0.000 1.044 380 I HN -0.020 nan 8.210 nan 0.000 0.402 381 V N 0.939 120.771 119.914 -0.138 0.000 2.287 381 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 381 V C 2.434 178.431 176.094 -0.162 0.000 1.053 381 V CA 1.949 64.087 62.300 -0.271 0.000 1.027 381 V CB -0.780 30.643 31.823 -0.667 0.000 0.646 381 V HN 0.390 nan 8.190 nan 0.000 0.447 382 K N 0.121 120.470 120.400 -0.085 0.000 2.097 382 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 382 K C 2.304 178.886 176.600 -0.029 0.000 1.049 382 K CA 1.449 57.715 56.287 -0.035 0.000 0.933 382 K CB -0.427 32.077 32.500 0.007 0.000 0.717 382 K HN 0.494 nan 8.250 nan 0.000 0.442 383 A N 0.859 123.664 122.820 -0.024 0.000 1.902 383 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 383 A C 2.332 179.902 177.584 -0.025 0.000 1.181 383 A CA 1.384 53.413 52.037 -0.014 0.000 0.623 383 A CB -0.515 18.483 19.000 -0.002 0.000 0.818 383 A HN 0.075 nan 8.150 nan 0.000 0.443 384 V N 0.084 119.967 119.914 -0.053 0.000 2.379 384 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 384 V C 2.454 178.519 176.094 -0.048 0.000 1.044 384 V CA 1.271 63.535 62.300 -0.059 0.000 1.036 384 V CB -0.621 31.128 31.823 -0.123 0.000 0.664 384 V HN 0.512 nan 8.190 nan 0.000 0.453 385 L N 0.487 121.670 121.223 -0.066 0.000 2.129 385 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 385 L C 2.656 179.515 176.870 -0.019 0.000 1.087 385 L CA 2.311 57.121 54.840 -0.050 0.000 0.757 385 L CB -1.345 40.682 42.059 -0.053 0.000 0.896 385 L HN 0.437 nan 8.230 nan 0.000 0.434 386 A N -0.271 122.542 122.820 -0.012 0.000 2.131 386 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 386 A C 2.238 179.828 177.584 0.009 0.000 1.158 386 A CA 1.493 53.530 52.037 0.000 0.000 0.665 386 A CB -0.823 18.178 19.000 0.002 0.000 0.795 386 A HN 0.482 nan 8.150 nan 0.000 0.460 387 G N -1.116 107.693 108.800 0.015 0.000 2.813 387 G HA2 0.233 4.192 3.960 -0.000 0.000 0.209 387 G HA3 0.233 4.192 3.960 -0.000 0.000 0.209 387 G C 0.546 175.471 174.900 0.042 0.000 1.150 387 G CA -0.282 44.837 45.100 0.031 0.000 0.785 387 G HN 0.419 nan 8.290 nan 0.000 0.535 388 L N 1.577 122.823 121.223 0.037 0.000 2.500 388 L HA 0.172 4.512 4.340 -0.000 0.000 0.272 388 L C 0.553 177.445 176.870 0.036 0.000 1.149 388 L CA -0.009 54.858 54.840 0.046 0.000 0.897 388 L CB 0.704 42.772 42.059 0.014 0.000 1.178 388 L HN 0.146 nan 8.230 nan 0.000 0.473 389 K N 0.000 120.428 120.400 0.047 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.308 56.287 0.035 0.000 0.838 389 K CB 0.000 32.520 32.500 0.033 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543