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 1xmf_1_D DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAEVIL 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 -0.367 119.235 119.600 0.004 0.000 2.288 3 M HA 0.271 4.751 4.480 0.001 0.000 0.266 3 M C 1.110 177.413 176.300 0.005 0.000 1.072 3 M CA 1.396 56.699 55.300 0.005 0.000 1.132 3 M CB -0.300 32.303 32.600 0.004 0.000 1.386 3 M HN 0.602 nan 8.290 nan 0.000 0.432 4 L N 0.379 121.604 121.223 0.005 0.000 2.513 4 L HA 0.391 4.731 4.340 0.001 0.000 0.222 4 L C 0.812 177.685 176.870 0.005 0.000 1.096 4 L CA 1.057 55.900 54.840 0.005 0.000 0.857 4 L CB -0.046 42.016 42.059 0.004 0.000 1.026 4 L HN 0.502 nan 8.230 nan 0.000 0.469 5 G N -1.274 107.529 108.800 0.005 0.000 2.781 5 G HA2 -0.126 3.835 3.960 0.001 0.000 0.683 5 G HA3 -0.126 3.835 3.960 0.001 0.000 0.683 5 G C 0.236 175.139 174.900 0.005 0.000 1.390 5 G CA 0.148 45.251 45.100 0.005 0.000 0.850 5 G HN 0.290 nan 8.290 nan 0.000 0.557 6 E N -0.141 120.062 120.200 0.005 0.000 2.431 6 E HA 0.292 4.642 4.350 0.001 0.000 0.200 6 E C 1.433 178.036 176.600 0.005 0.000 0.995 6 E CA 1.113 57.516 56.400 0.004 0.000 0.915 6 E CB 0.181 29.883 29.700 0.004 0.000 0.930 6 E HN 0.818 nan 8.360 nan 0.000 0.496 7 R N 1.083 121.586 120.500 0.005 0.000 2.267 7 R HA 0.308 4.649 4.340 0.001 0.000 0.319 7 R C -0.569 175.734 176.300 0.005 0.000 1.067 7 R CA -0.348 55.755 56.100 0.005 0.000 0.936 7 R CB 0.318 30.621 30.300 0.006 0.000 1.006 7 R HN 0.157 nan 8.270 nan 0.000 0.452 8 R N 3.939 124.442 120.500 0.005 0.000 2.254 8 R HA 0.266 4.606 4.340 0.001 0.000 0.318 8 R C -0.269 176.034 176.300 0.005 0.000 1.031 8 R CA -0.454 55.649 56.100 0.005 0.000 0.905 8 R CB 1.393 31.696 30.300 0.005 0.000 1.050 8 R HN 0.438 nan 8.270 nan 0.000 0.456 9 R N 1.164 121.668 120.500 0.006 0.000 2.407 9 R HA 0.171 4.511 4.340 0.001 0.000 0.303 9 R C 1.167 177.471 176.300 0.006 0.000 0.981 9 R CA -0.405 55.699 56.100 0.006 0.000 0.905 9 R CB 1.588 31.892 30.300 0.007 0.000 1.099 9 R HN 0.861 nan 8.270 nan 0.000 0.459 10 G N 2.086 110.890 108.800 0.006 0.000 2.479 10 G HA2 -0.225 3.735 3.960 0.001 0.000 0.220 10 G HA3 -0.225 3.735 3.960 0.001 0.000 0.220 10 G C 1.054 175.958 174.900 0.006 0.000 1.115 10 G CA 0.470 45.573 45.100 0.006 0.000 0.757 10 G HN 0.426 nan 8.290 nan 0.000 0.560 11 L N 0.957 122.184 121.223 0.007 0.000 2.209 11 L HA 0.169 4.510 4.340 0.001 0.000 0.207 11 L C 2.764 179.638 176.870 0.007 0.000 1.094 11 L CA 2.296 57.141 54.840 0.007 0.000 0.790 11 L CB -0.042 42.022 42.059 0.009 0.000 0.932 11 L HN 0.275 nan 8.230 nan 0.000 0.447 12 T N -5.279 109.279 114.554 0.007 0.000 2.969 12 T HA 0.117 4.468 4.350 0.001 0.000 0.250 12 T C 0.620 175.323 174.700 0.006 0.000 1.021 12 T CA -0.055 62.049 62.100 0.006 0.000 1.003 12 T CB -0.446 68.426 68.868 0.007 0.000 1.040 12 T HN 0.217 nan 8.240 nan 0.000 0.492 13 D N 3.289 123.692 120.400 0.005 0.000 2.358 13 D HA 0.237 4.877 4.640 0.001 0.000 0.258 13 D C -1.477 174.826 176.300 0.005 0.000 1.223 13 D CA -1.819 52.184 54.000 0.005 0.000 0.886 13 D CB 1.376 42.179 40.800 0.005 0.000 1.120 13 D HN 0.000 nan 8.370 nan 0.000 0.482 14 P HA -0.236 nan 4.420 nan 0.000 0.215 14 P C 1.008 178.310 177.300 0.004 0.000 1.163 14 P CA 1.159 64.262 63.100 0.004 0.000 0.894 14 P CB 0.112 31.814 31.700 0.004 0.000 0.791 15 E N -0.748 119.454 120.200 0.004 0.000 2.038 15 E HA -0.210 4.141 4.350 0.001 0.000 0.195 15 E C 1.890 178.492 176.600 0.004 0.000 1.000 15 E CA 1.571 57.973 56.400 0.003 0.000 0.803 15 E CB -0.523 29.179 29.700 0.003 0.000 0.750 15 E HN 0.112 nan 8.360 nan 0.000 0.448 16 M N 0.395 119.997 119.600 0.004 0.000 2.132 16 M HA -0.065 4.416 4.480 0.001 0.000 0.263 16 M C 2.488 178.791 176.300 0.004 0.000 1.065 16 M CA 1.499 56.802 55.300 0.004 0.000 1.122 16 M CB -0.129 32.474 32.600 0.004 0.000 1.365 16 M HN 0.239 nan 8.290 nan 0.000 0.411 17 A N 0.691 123.514 122.820 0.004 0.000 1.933 17 A HA -0.166 4.154 4.320 0.001 0.000 0.218 17 A C 2.164 179.751 177.584 0.004 0.000 1.175 17 A CA 2.276 54.315 52.037 0.005 0.000 0.628 17 A CB -1.260 17.743 19.000 0.005 0.000 0.814 17 A HN 0.539 nan 8.150 nan 0.000 0.444 18 E N -0.600 119.602 120.200 0.004 0.000 2.077 18 E HA -0.071 4.280 4.350 0.001 0.000 0.193 18 E C 2.056 178.658 176.600 0.003 0.000 0.989 18 E CA 1.559 57.961 56.400 0.003 0.000 0.800 18 E CB -1.177 28.525 29.700 0.003 0.000 0.746 18 E HN 0.397 nan 8.360 nan 0.000 0.452 19 V N 0.773 120.689 119.914 0.003 0.000 2.295 19 V HA -0.231 3.889 4.120 0.001 0.000 0.246 19 V C 2.652 178.748 176.094 0.003 0.000 1.049 19 V CA 1.886 64.188 62.300 0.003 0.000 1.024 19 V CB -0.442 31.383 31.823 0.003 0.000 0.648 19 V HN 0.580 nan 8.190 nan 0.000 0.447 20 I N -0.496 120.076 120.570 0.004 0.000 2.142 20 I HA -0.275 3.896 4.170 0.001 0.000 0.240 20 I C 2.353 178.472 176.117 0.004 0.000 1.078 20 I CA 1.680 62.982 61.300 0.004 0.000 1.343 20 I CB -0.365 37.638 38.000 0.005 0.000 1.046 20 I HN 0.245 nan 8.210 nan 0.000 0.405 21 L N 0.566 121.791 121.223 0.004 0.000 2.079 21 L HA -0.262 4.078 4.340 0.001 0.000 0.210 21 L C 2.608 179.480 176.870 0.003 0.000 1.081 21 L CA 1.504 56.346 54.840 0.004 0.000 0.752 21 L CB -0.626 41.435 42.059 0.004 0.000 0.896 21 L HN 0.269 nan 8.230 nan 0.000 0.433 22 K N 0.450 120.851 120.400 0.003 0.000 2.148 22 K HA -0.137 4.184 4.320 0.001 0.000 0.204 22 K C 1.883 178.484 176.600 0.002 0.000 1.050 22 K CA 1.225 57.513 56.287 0.002 0.000 0.942 22 K CB -0.004 32.497 32.500 0.002 0.000 0.724 22 K HN 0.282 nan 8.250 nan 0.000 0.446 23 A N 0.808 123.629 122.820 0.002 0.000 2.218 23 A HA 0.180 4.500 4.320 0.001 0.000 0.209 23 A C 0.598 178.184 177.584 0.002 0.000 1.168 23 A CA -0.090 51.948 52.037 0.002 0.000 0.804 23 A CB -0.160 18.841 19.000 0.002 0.000 0.834 23 A HN 0.183 nan 8.150 nan 0.000 0.482 24 L N 1.539 122.763 121.223 0.002 0.000 2.452 24 L HA 0.258 4.598 4.340 0.001 0.000 0.267 24 L C -1.644 175.227 176.870 0.002 0.000 1.188 24 L CA -1.647 53.194 54.840 0.002 0.000 0.821 24 L CB 0.221 42.282 42.059 0.003 0.000 1.102 24 L HN 0.219 nan 8.230 nan 0.000 0.470 25 P HA 0.210 nan 4.420 nan 0.000 0.279 25 P C 0.270 177.571 177.300 0.000 0.000 1.252 25 P CA -0.302 62.798 63.100 0.000 0.000 0.811 25 P CB 0.920 32.620 31.700 -0.000 0.000 1.035 26 E N 0.913 121.113 120.200 -0.000 0.000 2.085 26 E HA 0.062 4.412 4.350 0.001 0.000 0.194 26 E C 1.120 177.720 176.600 -0.000 0.000 0.994 26 E CA 1.555 57.955 56.400 -0.000 0.000 0.801 26 E CB -0.450 29.250 29.700 -0.001 0.000 0.743 26 E HN 0.895 nan 8.360 nan 0.000 0.453 27 A N -0.773 122.047 122.820 -0.001 0.000 2.569 27 A HA 0.658 4.978 4.320 0.001 0.000 0.290 27 A C -2.801 174.781 177.584 -0.003 0.000 1.136 27 A CA -1.279 50.757 52.037 -0.002 0.000 0.710 27 A CB 0.948 19.947 19.000 -0.003 0.000 1.303 27 A HN 0.131 nan 8.150 nan 0.000 0.413 28 P HA 0.192 nan 4.420 nan 0.000 0.267 28 P C 0.251 177.547 177.300 -0.007 0.000 1.200 28 P CA -0.009 63.089 63.100 -0.004 0.000 0.772 28 P CB 0.340 32.038 31.700 -0.004 0.000 0.855 29 L N 0.653 121.872 121.223 -0.006 0.000 2.627 29 L HA 0.155 4.495 4.340 0.001 0.000 0.233 29 L C 0.534 177.395 176.870 -0.015 0.000 1.144 29 L CA 0.826 55.660 54.840 -0.009 0.000 0.892 29 L CB -0.310 41.746 42.059 -0.006 0.000 1.039 29 L HN 0.424 nan 8.230 nan 0.000 0.442 30 D N -1.397 118.992 120.400 -0.019 0.000 2.746 30 D HA 0.120 4.760 4.640 0.001 0.000 0.211 30 D C 0.406 176.686 176.300 -0.034 0.000 1.242 30 D CA -0.096 53.885 54.000 -0.032 0.000 0.790 30 D CB 1.757 42.534 40.800 -0.038 0.000 1.744 30 D HN -0.053 nan 8.370 nan 0.000 0.520 31 G N 2.239 111.014 108.800 -0.042 0.000 2.920 31 G HA2 -0.104 3.856 3.960 0.001 0.000 0.208 31 G HA3 -0.104 3.856 3.960 0.001 0.000 0.208 31 G C 0.787 175.658 174.900 -0.049 0.000 1.159 31 G CA -0.139 44.940 45.100 -0.036 0.000 0.784 31 G HN 0.348 nan 8.290 nan 0.000 0.535 32 N N 2.108 120.760 118.700 -0.080 0.000 2.739 32 N HA -0.001 4.739 4.740 0.001 0.000 0.266 32 N C 0.844 176.321 175.510 -0.056 0.000 1.168 32 N CA -0.470 52.511 53.050 -0.115 0.000 1.055 32 N CB -0.069 38.260 38.487 -0.263 0.000 1.393 32 N HN 0.264 nan 8.380 nan 0.000 0.514 33 N N 0.489 119.180 118.700 -0.016 0.000 2.322 33 N HA -0.017 4.724 4.740 0.001 0.000 0.216 33 N C -0.470 175.064 175.510 0.040 0.000 1.144 33 N CA -0.068 52.990 53.050 0.014 0.000 0.830 33 N CB -0.264 38.229 38.487 0.010 0.000 1.034 33 N HN 0.314 nan 8.380 nan 0.000 0.484 34 K N 1.234 121.674 120.400 0.066 0.000 2.347 34 K HA 0.314 4.634 4.320 0.001 0.000 0.262 34 K C 0.111 176.818 176.600 0.178 0.000 1.052 34 K CA -0.769 55.578 56.287 0.099 0.000 0.946 34 K CB 0.540 33.099 32.500 0.098 0.000 1.220 34 K HN 0.314 nan 8.250 nan 0.000 0.450 35 M N 2.074 121.738 119.600 0.106 0.000 2.252 35 M HA 0.311 4.791 4.480 0.001 0.000 0.348 35 M C 1.102 177.399 176.300 -0.004 0.000 1.334 35 M CA 2.252 57.609 55.300 0.094 0.000 1.071 35 M CB -0.386 32.232 32.600 0.031 0.000 1.763 35 M HN 1.414 nan 8.290 nan 0.000 0.452 36 G N 5.461 114.204 108.800 -0.096 0.000 2.143 36 G HA2 -0.347 3.613 3.960 0.001 0.000 0.249 36 G HA3 -0.347 3.613 3.960 0.001 0.000 0.249 36 G C 0.092 174.673 174.900 -0.532 0.000 0.981 36 G CA 0.711 45.513 45.100 -0.496 0.000 0.665 36 G HN 1.028 nan 8.290 nan 0.000 0.528 37 Y N -0.107 120.117 120.300 -0.127 0.000 2.298 37 Y HA 0.018 4.568 4.550 0.001 0.000 0.287 37 Y C 2.111 177.991 175.900 -0.033 0.000 1.164 37 Y CA 1.522 59.597 58.100 -0.042 0.000 1.229 37 Y CB -0.928 37.564 38.460 0.052 0.000 0.977 37 Y HN 0.665 nan 8.280 nan 0.000 0.538 38 F N -0.392 119.117 119.950 -0.735 0.000 2.811 38 F HA 0.408 4.936 4.527 0.000 0.000 0.301 38 F C 0.069 175.771 175.800 -0.163 0.000 1.151 38 F CA -1.134 56.608 58.000 -0.429 0.000 1.412 38 F CB -0.980 37.641 39.000 -0.633 0.000 1.113 38 F HN -0.164 nan 8.300 nan 0.000 0.579 39 V N 1.373 120.931 119.914 -0.593 0.000 2.649 39 V HA 0.131 4.251 4.120 0.001 0.000 0.292 39 V C 0.472 176.486 176.094 -0.133 0.000 1.055 39 V CA -0.564 61.550 62.300 -0.311 0.000 1.023 39 V CB 1.240 32.818 31.823 -0.407 0.000 0.992 39 V HN 0.238 nan 8.190 nan 0.000 0.480 40 T N 7.278 121.794 114.554 -0.062 0.000 2.727 40 T HA 0.251 4.602 4.350 0.001 0.000 0.295 40 T C -2.248 172.399 174.700 -0.087 0.000 0.915 40 T CA -0.617 61.455 62.100 -0.047 0.000 1.066 40 T CB 0.564 69.419 68.868 -0.022 0.000 0.891 40 T HN 0.505 nan 8.240 nan 0.000 0.516 41 P HA 0.225 nan 4.420 nan 0.000 0.268 41 P C 0.659 177.865 177.300 -0.158 0.000 1.205 41 P CA -0.485 62.577 63.100 -0.063 0.000 0.771 41 P CB 0.758 32.465 31.700 0.012 0.000 0.858 42 R N 2.690 122.993 120.500 -0.329 0.000 2.173 42 R HA 0.091 4.431 4.340 0.001 0.000 0.208 42 R C 0.185 176.051 176.300 -0.724 0.000 1.035 42 R CA 1.183 56.862 56.100 -0.703 0.000 1.004 42 R CB 0.040 29.516 30.300 -1.374 0.000 0.917 42 R HN 0.505 nan 8.270 nan 0.000 0.462 43 W N -0.737 120.579 121.300 0.026 0.000 3.139 43 W HA 0.369 5.029 4.660 0.000 0.000 0.399 43 W C 1.632 178.164 176.519 0.022 0.000 1.484 43 W CA -0.275 57.085 57.345 0.026 0.000 1.287 43 W CB -0.211 29.268 29.460 0.032 0.000 1.948 43 W HN -0.025 nan 8.180 nan 0.000 0.668 44 K N 0.805 121.376 120.400 0.285 0.000 1.987 44 K HA -0.065 4.255 4.320 0.001 0.000 0.216 44 K C 1.283 177.962 176.600 0.131 0.000 1.051 44 K CA 2.405 58.786 56.287 0.158 0.000 0.942 44 K CB -1.192 31.384 32.500 0.126 0.000 0.722 44 K HN 0.504 nan 8.250 nan 0.000 0.444 45 R N -0.723 119.865 120.500 0.146 0.000 2.832 45 R HA 0.746 5.086 4.340 0.001 0.000 0.271 45 R C -0.200 176.186 176.300 0.143 0.000 0.996 45 R CA -0.310 55.857 56.100 0.112 0.000 0.977 45 R CB 0.494 30.844 30.300 0.083 0.000 1.168 45 R HN 0.696 nan 8.270 nan 0.000 0.482 46 L N 1.503 122.785 121.223 0.099 0.000 2.485 46 L HA 0.381 4.721 4.340 0.001 0.000 0.275 46 L C 0.861 177.797 176.870 0.111 0.000 1.207 46 L CA 0.833 55.728 54.840 0.092 0.000 0.855 46 L CB 1.205 43.277 42.059 0.022 0.000 1.114 46 L HN 0.997 nan 8.230 nan 0.000 0.485 47 T N -0.090 114.558 114.554 0.156 0.000 2.943 47 T HA 0.316 4.666 4.350 0.001 0.000 0.284 47 T C 0.780 175.526 174.700 0.077 0.000 1.015 47 T CA -0.481 61.711 62.100 0.154 0.000 1.042 47 T CB 1.196 70.224 68.868 0.267 0.000 1.055 47 T HN 0.742 nan 8.240 nan 0.000 0.500 48 E N -0.098 120.140 120.200 0.065 0.000 2.118 48 E HA -0.195 4.156 4.350 0.001 0.000 0.195 48 E C 1.501 177.995 176.600 -0.177 0.000 0.992 48 E CA 1.217 57.582 56.400 -0.057 0.000 0.804 48 E CB -0.265 29.445 29.700 0.017 0.000 0.741 48 E HN 0.778 nan 8.360 nan 0.000 0.458 49 Y N 1.553 121.799 120.300 -0.089 0.000 2.128 49 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 49 Y C 1.723 177.579 175.900 -0.074 0.000 1.154 49 Y CA 2.195 60.271 58.100 -0.041 0.000 1.149 49 Y CB -0.199 38.384 38.460 0.205 0.000 0.976 49 Y HN 0.048 nan 8.280 nan 0.000 0.505 50 E N 0.188 120.226 120.200 -0.270 0.000 2.046 50 E HA -0.113 4.238 4.350 0.001 0.000 0.190 50 E C 2.458 178.852 176.600 -0.343 0.000 0.982 50 E CA 0.895 57.060 56.400 -0.392 0.000 0.800 50 E CB -0.392 29.226 29.700 -0.138 0.000 0.756 50 E HN 0.558 nan 8.360 nan 0.000 0.449 51 A N 1.459 124.127 122.820 -0.253 0.000 1.865 51 A HA -0.191 4.129 4.320 0.001 0.000 0.217 51 A C 2.188 179.610 177.584 -0.271 0.000 1.191 51 A CA 1.333 53.222 52.037 -0.245 0.000 0.623 51 A CB -0.794 18.096 19.000 -0.182 0.000 0.826 51 A HN 0.157 nan 8.150 nan 0.000 0.444 52 L N -1.005 120.011 121.223 -0.346 0.000 2.376 52 L HA -0.064 4.276 4.340 0.001 0.000 0.219 52 L C 2.184 178.888 176.870 -0.277 0.000 1.133 52 L CA 1.319 55.947 54.840 -0.353 0.000 0.816 52 L CB -0.386 41.315 42.059 -0.597 0.000 0.933 52 L HN 0.396 nan 8.230 nan 0.000 0.449 53 T N -1.933 112.426 114.554 -0.326 0.000 3.114 53 T HA 0.121 4.471 4.350 0.001 0.000 0.240 53 T C 0.728 175.280 174.700 -0.246 0.000 0.983 53 T CA -0.214 61.716 62.100 -0.283 0.000 1.151 53 T CB 0.250 68.881 68.868 -0.396 0.000 0.974 53 T HN -0.162 nan 8.240 nan 0.000 0.442 54 V N 3.536 123.251 119.914 -0.333 0.000 2.539 54 V HA -0.009 4.111 4.120 0.001 0.000 0.300 54 V C 0.297 176.187 176.094 -0.339 0.000 1.019 54 V CA 0.637 62.699 62.300 -0.397 0.000 1.160 54 V CB -1.203 30.281 31.823 -0.565 0.000 0.901 54 V HN 0.675 nan 8.190 nan 0.000 0.481 55 Y N 1.274 121.491 120.300 -0.138 0.000 4.943 55 Y HA -0.291 4.260 4.550 0.000 0.000 0.258 55 Y C 1.674 177.542 175.900 -0.053 0.000 0.930 55 Y CA 0.619 58.577 58.100 -0.237 0.000 1.902 55 Y CB -2.196 36.123 38.460 -0.235 0.000 1.386 55 Y HN 0.662 nan 8.280 nan 0.000 0.558 56 A N 0.001 122.870 122.820 0.082 0.000 1.972 56 A HA -0.152 4.168 4.320 0.001 0.000 0.219 56 A C 1.367 178.993 177.584 0.070 0.000 1.169 56 A CA 1.349 53.415 52.037 0.048 0.000 0.635 56 A CB -0.241 18.752 19.000 -0.013 0.000 0.810 56 A HN 0.533 nan 8.150 nan 0.000 0.446 57 Q N 0.840 120.693 119.800 0.088 0.000 2.286 57 Q HA 0.146 4.486 4.340 0.001 0.000 0.267 57 Q C -2.039 174.058 176.000 0.162 0.000 1.028 57 Q CA -1.807 54.005 55.803 0.015 0.000 0.901 57 Q CB 0.781 29.393 28.738 -0.210 0.000 1.183 57 Q HN 0.255 nan 8.270 nan 0.000 0.392 58 P HA -0.016 nan 4.420 nan 0.000 0.269 58 P C -0.949 176.498 177.300 0.246 0.000 1.601 58 P CA -0.022 63.222 63.100 0.239 0.000 0.831 58 P CB -0.063 31.819 31.700 0.304 0.000 1.688 59 N N 1.126 119.963 118.700 0.228 0.000 2.492 59 N HA 0.211 4.951 4.740 0.001 0.000 0.260 59 N C 0.544 175.968 175.510 -0.143 0.000 1.215 59 N CA 0.151 53.245 53.050 0.074 0.000 0.923 59 N CB 0.619 39.187 38.487 0.135 0.000 1.092 59 N HN 0.178 nan 8.380 nan 0.000 0.448 60 A N 0.925 123.475 122.820 -0.450 0.000 2.286 60 A HA 0.198 4.519 4.320 0.001 0.000 0.286 60 A C 0.966 178.397 177.584 -0.254 0.000 1.097 60 A CA -0.568 51.258 52.037 -0.350 0.000 0.821 60 A CB 0.297 19.065 19.000 -0.387 0.000 1.076 60 A HN 0.741 nan 8.150 nan 0.000 0.490 61 D N 0.428 120.822 120.400 -0.011 0.000 2.280 61 D HA -0.245 4.396 4.640 0.001 0.000 0.206 61 D C 1.284 177.665 176.300 0.135 0.000 0.988 61 D CA 1.744 55.792 54.000 0.080 0.000 0.886 61 D CB -0.471 40.409 40.800 0.133 0.000 0.914 61 D HN 0.807 nan 8.370 nan 0.000 0.473 62 W N 0.491 121.843 121.300 0.087 0.000 2.961 62 W HA 0.269 4.929 4.660 0.000 0.000 0.240 62 W C -0.119 176.491 176.519 0.153 0.000 1.305 62 W CA -0.600 56.806 57.345 0.102 0.000 1.465 62 W CB -0.679 28.825 29.460 0.074 0.000 1.135 62 W HN -0.084 nan 8.180 nan 0.000 0.688 63 I N 2.078 122.589 120.570 -0.100 0.000 2.437 63 I HA 0.339 4.509 4.170 0.001 0.000 0.279 63 I C 0.718 176.949 176.117 0.189 0.000 1.028 63 I CA -1.085 60.223 61.300 0.014 0.000 1.142 63 I CB 0.963 38.849 38.000 -0.189 0.000 1.266 63 I HN -0.144 nan 8.210 nan 0.000 0.461 64 A N 4.749 127.724 122.820 0.258 0.000 2.468 64 A HA 0.119 4.439 4.320 0.001 0.000 0.295 64 A C 1.491 179.246 177.584 0.286 0.000 0.906 64 A CA 1.408 53.569 52.037 0.206 0.000 1.156 64 A CB -0.696 18.315 19.000 0.019 0.000 0.738 64 A HN 1.409 nan 8.150 nan 0.000 0.393 65 G N 1.722 110.684 108.800 0.269 0.000 2.217 65 G HA2 0.050 4.011 3.960 0.001 0.000 0.246 65 G HA3 0.050 4.011 3.960 0.001 0.000 0.246 65 G C 1.262 176.421 174.900 0.433 0.000 0.990 65 G CA 0.601 45.938 45.100 0.396 0.000 0.627 65 G HN 2.359 nan 8.290 nan 0.000 0.522 66 G N -0.511 108.501 108.800 0.354 0.000 2.554 66 G HA2 0.475 4.435 3.960 0.001 0.000 0.238 66 G HA3 0.475 4.435 3.960 0.001 0.000 0.238 66 G C 1.003 175.930 174.900 0.044 0.000 1.259 66 G CA 0.090 45.326 45.100 0.227 0.000 0.843 66 G HN 0.640 nan 8.290 nan 0.000 0.582 67 L N 0.240 121.419 121.223 -0.073 0.000 2.638 67 L HA 0.206 4.547 4.340 0.001 0.000 0.232 67 L C 0.977 177.796 176.870 -0.085 0.000 1.099 67 L CA -0.226 54.519 54.840 -0.158 0.000 0.883 67 L CB 0.096 41.919 42.059 -0.394 0.000 1.136 67 L HN 0.430 nan 8.230 nan 0.000 0.492 68 D N 0.067 120.419 120.400 -0.080 0.000 2.440 68 D HA 0.154 4.795 4.640 0.001 0.000 0.269 68 D C -0.798 175.528 176.300 0.044 0.000 1.249 68 D CA -0.195 53.751 54.000 -0.091 0.000 1.055 68 D CB 1.113 41.781 40.800 -0.220 0.000 1.104 68 D HN 0.006 nan 8.370 nan 0.000 0.561 69 W N -1.293 119.971 121.300 -0.060 0.000 3.083 69 W HA 0.508 5.169 4.660 0.000 0.000 0.333 69 W C -0.208 176.318 176.519 0.011 0.000 1.217 69 W CA -0.789 56.557 57.345 0.001 0.000 1.170 69 W CB 0.129 29.588 29.460 -0.002 0.000 1.437 69 W HN 0.782 nan 8.180 nan 0.000 0.557 70 G N 1.479 110.532 108.800 0.422 0.000 2.756 70 G HA2 -0.163 3.797 3.960 0.001 0.000 0.678 70 G HA3 -0.163 3.797 3.960 0.001 0.000 0.678 70 G C -1.005 173.964 174.900 0.114 0.000 1.349 70 G CA -0.156 45.082 45.100 0.230 0.000 0.847 70 G HN 0.829 nan 8.290 nan 0.000 0.548 71 D N -0.794 119.622 120.400 0.028 0.000 2.398 71 D HA 0.490 5.130 4.640 0.001 0.000 0.247 71 D C 0.578 176.846 176.300 -0.054 0.000 1.227 71 D CA -0.413 53.591 54.000 0.007 0.000 0.980 71 D CB 0.367 41.161 40.800 -0.009 0.000 1.106 71 D HN 0.440 nan 8.370 nan 0.000 0.493 72 W N -0.388 121.049 121.300 0.228 0.000 2.126 72 W HA 0.113 4.773 4.660 0.000 0.000 0.346 72 W C 2.044 178.581 176.519 0.031 0.000 1.279 72 W CA -0.133 57.282 57.345 0.117 0.000 1.259 72 W CB 0.484 30.017 29.460 0.122 0.000 1.133 72 W HN 0.400 nan 8.180 nan 0.000 0.592 73 T N -1.601 113.102 114.554 0.248 0.000 2.857 73 T HA -0.146 4.205 4.350 0.001 0.000 0.266 73 T C 0.496 175.237 174.700 0.068 0.000 1.048 73 T CA 0.830 62.991 62.100 0.102 0.000 1.139 73 T CB -0.013 68.888 68.868 0.055 0.000 0.874 73 T HN 0.485 nan 8.240 nan 0.000 0.455 74 Q N 0.290 120.123 119.800 0.055 0.000 2.304 74 Q HA 0.484 4.824 4.340 0.001 0.000 0.270 74 Q C -1.393 174.568 176.000 -0.065 0.000 1.035 74 Q CA -0.844 54.939 55.803 -0.034 0.000 0.781 74 Q CB 1.721 30.399 28.738 -0.100 0.000 1.261 74 Q HN 0.294 nan 8.270 nan 0.000 0.444 75 K N 1.915 122.284 120.400 -0.052 0.000 2.354 75 K HA 0.474 4.794 4.320 0.001 0.000 0.238 75 K C -0.703 175.831 176.600 -0.111 0.000 1.068 75 K CA -0.782 55.488 56.287 -0.028 0.000 0.925 75 K CB 0.857 33.435 32.500 0.130 0.000 1.286 75 K HN 0.351 nan 8.250 nan 0.000 0.500 76 F N 1.124 121.034 119.950 -0.067 0.000 2.406 76 F HA 0.095 4.622 4.527 0.001 0.000 0.327 76 F C 1.311 177.088 175.800 -0.039 0.000 1.153 76 F CA -0.128 57.845 58.000 -0.045 0.000 1.218 76 F CB 0.346 39.340 39.000 -0.009 0.000 1.215 76 F HN 0.243 nan 8.300 nan 0.000 0.570 77 H N 1.083 120.266 119.070 0.188 0.000 3.034 77 H HA 0.168 4.725 4.556 0.000 0.000 0.324 77 H C 1.112 176.506 175.328 0.109 0.000 1.015 77 H CA 1.488 57.599 56.048 0.106 0.000 1.429 77 H CB 0.384 30.193 29.762 0.078 0.000 1.429 77 H HN 0.867 nan 8.280 nan 0.000 0.585 78 G N 2.156 111.052 108.800 0.159 0.000 2.313 78 G HA2 -0.270 3.690 3.960 0.001 0.000 0.215 78 G HA3 -0.270 3.690 3.960 0.001 0.000 0.215 78 G C 0.966 175.917 174.900 0.086 0.000 1.023 78 G CA 0.279 45.444 45.100 0.109 0.000 0.626 78 G HN 1.308 nan 8.290 nan 0.000 0.503 79 G N -0.951 107.913 108.800 0.107 0.000 2.229 79 G HA2 -0.108 3.852 3.960 0.001 0.000 0.189 79 G HA3 -0.108 3.852 3.960 0.001 0.000 0.189 79 G C 0.307 175.293 174.900 0.144 0.000 1.000 79 G CA 0.903 46.063 45.100 0.101 0.000 0.663 79 G HN 0.904 nan 8.290 nan 0.000 0.493 80 R N 2.105 122.697 120.500 0.153 0.000 2.504 80 R HA 0.178 4.518 4.340 0.001 0.000 0.291 80 R C -2.052 174.433 176.300 0.307 0.000 0.974 80 R CA -0.573 55.605 56.100 0.131 0.000 1.077 80 R CB 0.177 30.403 30.300 -0.123 0.000 0.926 80 R HN 0.271 nan 8.270 nan 0.000 0.407 81 P HA 0.035 nan 4.420 nan 0.000 0.271 81 P C 0.158 177.549 177.300 0.152 0.000 1.218 81 P CA -0.118 63.229 63.100 0.411 0.000 0.780 81 P CB 0.724 32.851 31.700 0.712 0.000 0.901 82 S N 0.871 116.339 115.700 -0.388 0.000 2.380 82 S HA -0.107 4.364 4.470 0.001 0.000 0.229 82 S C 0.428 174.535 174.600 -0.823 0.000 1.043 82 S CA 1.196 58.875 58.200 -0.869 0.000 1.038 82 S CB -0.310 61.852 63.200 -1.730 0.000 0.872 82 S HN 0.568 nan 8.310 nan 0.000 0.456 83 W N -0.391 120.660 121.300 -0.415 0.000 3.138 83 W HA 0.599 5.259 4.660 0.000 0.000 0.331 83 W C 0.027 176.666 176.519 0.199 0.000 1.166 83 W CA -0.904 56.367 57.345 -0.123 0.000 1.212 83 W CB 1.504 30.850 29.460 -0.190 0.000 1.399 83 W HN 0.146 nan 8.180 nan 0.000 0.514 84 G N 1.300 110.339 108.800 0.399 0.000 2.677 84 G HA2 0.139 4.099 3.960 0.001 0.000 0.291 84 G HA3 0.139 4.099 3.960 0.001 0.000 0.291 84 G C 0.163 175.264 174.900 0.335 0.000 1.435 84 G CA -0.626 44.739 45.100 0.443 0.000 0.826 84 G HN 0.357 nan 8.290 nan 0.000 0.491 85 N N 0.285 119.210 118.700 0.374 0.000 2.289 85 N HA -0.125 4.616 4.740 0.001 0.000 0.184 85 N C 1.916 177.598 175.510 0.287 0.000 1.016 85 N CA 1.494 54.744 53.050 0.333 0.000 0.872 85 N CB 0.099 38.784 38.487 0.331 0.000 0.973 85 N HN 0.881 nan 8.380 nan 0.000 0.433 86 E N 0.736 121.096 120.200 0.266 0.000 2.463 86 E HA -0.105 4.246 4.350 0.001 0.000 0.201 86 E C 0.912 177.635 176.600 0.204 0.000 1.045 86 E CA 1.113 57.638 56.400 0.208 0.000 0.872 86 E CB -0.472 29.333 29.700 0.174 0.000 0.797 86 E HN 0.324 nan 8.360 nan 0.000 0.538 87 T N -2.473 112.235 114.554 0.256 0.000 3.107 87 T HA 0.087 4.437 4.350 0.001 0.000 0.249 87 T C 0.415 175.295 174.700 0.299 0.000 1.096 87 T CA 0.185 62.463 62.100 0.296 0.000 1.012 87 T CB 0.662 69.743 68.868 0.355 0.000 0.977 87 T HN 0.072 nan 8.240 nan 0.000 0.527 88 T N 0.094 114.782 114.554 0.223 0.000 2.942 88 T HA 0.273 4.623 4.350 0.001 0.000 0.327 88 T C -0.019 174.805 174.700 0.207 0.000 1.360 88 T CA -0.582 61.582 62.100 0.107 0.000 1.055 88 T CB 1.856 70.602 68.868 -0.204 0.000 1.261 88 T HN -0.077 nan 8.240 nan 0.000 0.485 89 E N 2.177 122.532 120.200 0.259 0.000 2.152 89 E HA 0.085 4.435 4.350 0.001 0.000 0.192 89 E C 0.823 177.586 176.600 0.273 0.000 0.983 89 E CA 0.467 57.026 56.400 0.265 0.000 0.818 89 E CB -0.018 29.837 29.700 0.259 0.000 0.758 89 E HN 0.581 nan 8.360 nan 0.000 0.467 90 L N 1.974 123.331 121.223 0.223 0.000 2.483 90 L HA 0.051 4.391 4.340 0.001 0.000 0.276 90 L C 0.780 177.767 176.870 0.195 0.000 1.213 90 L CA 0.393 55.351 54.840 0.197 0.000 0.843 90 L CB 0.190 42.363 42.059 0.190 0.000 1.107 90 L HN -0.140 nan 8.230 nan 0.000 0.487 91 R N 0.843 121.328 120.500 -0.026 0.000 2.744 91 R HA 0.646 4.987 4.340 0.001 0.000 0.279 91 R C -0.663 175.182 176.300 -0.759 0.000 0.977 91 R CA -0.575 55.227 56.100 -0.496 0.000 0.906 91 R CB 2.243 31.976 30.300 -0.947 0.000 1.197 91 R HN 0.662 nan 8.270 nan 0.000 0.463 92 T N -1.131 112.867 114.554 -0.925 0.000 2.787 92 T HA 0.209 4.559 4.350 0.001 0.000 0.297 92 T C -0.053 174.442 174.700 -0.342 0.000 1.221 92 T CA -0.410 61.316 62.100 -0.623 0.000 1.006 92 T CB 1.809 70.112 68.868 -0.941 0.000 1.328 92 T HN 0.200 nan 8.240 nan 0.000 0.509 93 V N 0.671 120.550 119.914 -0.057 0.000 3.052 93 V HA 0.348 4.468 4.120 0.001 0.000 0.254 93 V C -0.219 175.872 176.094 -0.005 0.000 1.100 93 V CA 1.390 63.729 62.300 0.065 0.000 1.112 93 V CB -0.053 31.836 31.823 0.110 0.000 0.738 93 V HN 0.830 nan 8.190 nan 0.000 0.469 94 D N -2.146 118.194 120.400 -0.100 0.000 2.548 94 D HA 0.115 4.755 4.640 0.001 0.000 0.214 94 D C -0.257 176.011 176.300 -0.053 0.000 1.345 94 D CA -0.468 53.541 54.000 0.015 0.000 0.945 94 D CB 0.404 41.272 40.800 0.114 0.000 1.499 94 D HN 0.200 nan 8.370 nan 0.000 0.579 95 W N 2.370 123.664 121.300 -0.009 0.000 2.825 95 W HA 0.082 4.742 4.660 0.000 0.000 0.243 95 W C 1.312 177.623 176.519 -0.347 0.000 1.293 95 W CA -0.120 57.109 57.345 -0.193 0.000 1.403 95 W CB 0.061 29.327 29.460 -0.323 0.000 1.134 95 W HN 0.372 nan 8.180 nan 0.000 0.666 96 F N -0.021 119.995 119.950 0.109 0.000 2.693 96 F HA 0.173 4.700 4.527 0.001 0.000 0.303 96 F C 2.163 177.918 175.800 -0.075 0.000 1.097 96 F CA 0.752 58.718 58.000 -0.057 0.000 1.330 96 F CB -0.924 37.925 39.000 -0.250 0.000 1.067 96 F HN -0.164 nan 8.300 nan 0.000 0.565 97 K N -0.066 120.401 120.400 0.112 0.000 2.155 97 K HA -0.115 4.205 4.320 0.001 0.000 0.203 97 K C 0.930 177.556 176.600 0.043 0.000 1.052 97 K CA 0.937 57.251 56.287 0.045 0.000 0.948 97 K CB -1.209 31.306 32.500 0.024 0.000 0.728 97 K HN 0.501 nan 8.250 nan 0.000 0.448 98 H N 0.892 119.962 119.070 -0.001 0.000 3.016 98 H HA 0.079 4.636 4.556 0.001 0.000 0.345 98 H C -0.692 174.660 175.328 0.041 0.000 1.066 98 H CA 0.416 56.473 56.048 0.016 0.000 1.390 98 H CB 0.454 30.231 29.762 0.025 0.000 1.344 98 H HN 0.191 nan 8.280 nan 0.000 0.605 99 R N 3.310 123.427 120.500 -0.639 0.000 2.522 99 R HA 0.057 4.398 4.340 0.001 0.000 0.283 99 R C -1.279 174.805 176.300 -0.359 0.000 1.074 99 R CA -0.862 55.050 56.100 -0.314 0.000 0.925 99 R CB 1.349 31.562 30.300 -0.144 0.000 1.205 99 R HN 0.739 nan 8.270 nan 0.000 0.436 100 D N 4.003 124.320 120.400 -0.138 0.000 2.358 100 D HA 0.150 4.790 4.640 0.001 0.000 0.258 100 D C -1.513 174.803 176.300 0.027 0.000 1.223 100 D CA -1.937 52.042 54.000 -0.035 0.000 0.886 100 D CB 1.414 42.190 40.800 -0.039 0.000 1.120 100 D HN 0.101 nan 8.370 nan 0.000 0.482 101 P HA -0.099 nan 4.420 nan 0.000 0.218 101 P C 1.183 178.469 177.300 -0.023 0.000 1.146 101 P CA 0.960 64.158 63.100 0.163 0.000 0.813 101 P CB 0.181 31.972 31.700 0.151 0.000 0.778 102 L N -1.762 119.429 121.223 -0.054 0.000 2.599 102 L HA 0.127 4.468 4.340 0.001 0.000 0.230 102 L C 0.493 177.225 176.870 -0.230 0.000 1.141 102 L CA 0.084 54.860 54.840 -0.107 0.000 0.877 102 L CB -0.588 41.459 42.059 -0.021 0.000 1.009 102 L HN -0.068 nan 8.230 nan 0.000 0.447 103 R N 0.786 121.019 120.500 -0.446 0.000 3.333 103 R HA -0.171 4.170 4.340 0.001 0.000 0.256 103 R C -0.423 175.544 176.300 -0.555 0.000 1.010 103 R CA 0.370 55.900 56.100 -0.949 0.000 0.680 103 R CB -1.825 28.199 30.300 -0.461 0.000 1.102 103 R HN 0.414 nan 8.270 nan 0.000 0.440 104 R N 1.785 122.101 120.500 -0.306 0.000 2.210 104 R HA 0.176 4.516 4.340 0.001 0.000 0.338 104 R C 0.554 177.164 176.300 0.518 0.000 1.062 104 R CA -0.276 55.901 56.100 0.129 0.000 0.902 104 R CB 0.538 30.970 30.300 0.221 0.000 1.050 104 R HN 0.290 nan 8.270 nan 0.000 0.461 105 W N 2.407 123.936 121.300 0.381 0.000 2.492 105 W HA 0.241 4.901 4.660 0.000 0.000 0.373 105 W C 1.213 177.993 176.519 0.435 0.000 1.323 105 W CA -0.960 56.637 57.345 0.420 0.000 1.406 105 W CB -0.389 29.264 29.460 0.323 0.000 1.398 105 W HN 0.509 nan 8.180 nan 0.000 0.671 106 H N 0.991 120.383 119.070 0.535 0.000 2.289 106 H HA -0.217 4.339 4.556 0.001 0.000 0.294 106 H C 2.105 177.362 175.328 -0.118 0.000 1.095 106 H CA 3.356 59.569 56.048 0.275 0.000 1.256 106 H CB -0.464 29.463 29.762 0.275 0.000 1.359 106 H HN 0.535 nan 8.280 nan 0.000 0.487 107 A N 1.264 123.870 122.820 -0.357 0.000 1.859 107 A HA -0.145 4.176 4.320 0.001 0.000 0.217 107 A C -0.033 177.223 177.584 -0.547 0.000 1.198 107 A CA 1.995 53.685 52.037 -0.578 0.000 0.629 107 A CB -1.548 16.798 19.000 -1.090 0.000 0.830 107 A HN 0.429 nan 8.150 nan 0.000 0.446 108 P HA -0.171 nan 4.420 nan 0.000 0.216 108 P C 1.440 178.562 177.300 -0.298 0.000 1.150 108 P CA 1.298 64.146 63.100 -0.420 0.000 0.837 108 P CB -0.177 31.290 31.700 -0.388 0.000 0.786 109 Y N 1.165 121.182 120.300 -0.470 0.000 2.089 109 Y HA -0.213 4.337 4.550 0.000 0.000 0.282 109 Y C 2.072 177.680 175.900 -0.488 0.000 1.139 109 Y CA 1.681 59.429 58.100 -0.586 0.000 1.123 109 Y CB -1.142 36.651 38.460 -1.112 0.000 0.980 109 Y HN -0.185 nan 8.280 nan 0.000 0.493 110 V N -0.692 118.903 119.914 -0.532 0.000 2.626 110 V HA -0.173 3.947 4.120 0.001 0.000 0.252 110 V C 2.239 178.159 176.094 -0.290 0.000 1.067 110 V CA 2.099 64.132 62.300 -0.445 0.000 1.081 110 V CB -0.914 30.745 31.823 -0.272 0.000 0.686 110 V HN 0.402 nan 8.190 nan 0.000 0.468 111 K N 0.637 120.885 120.400 -0.255 0.000 2.025 111 K HA -0.221 4.099 4.320 0.001 0.000 0.207 111 K C 1.843 178.346 176.600 -0.162 0.000 1.049 111 K CA 2.187 58.371 56.287 -0.171 0.000 0.933 111 K CB -0.296 32.104 32.500 -0.166 0.000 0.714 111 K HN 0.503 nan 8.250 nan 0.000 0.438 112 D N 0.521 120.793 120.400 -0.214 0.000 2.097 112 D HA -0.154 4.486 4.640 0.001 0.000 0.195 112 D C 1.786 177.988 176.300 -0.163 0.000 0.989 112 D CA 1.196 55.091 54.000 -0.175 0.000 0.827 112 D CB -0.018 40.669 40.800 -0.189 0.000 0.966 112 D HN 0.238 nan 8.370 nan 0.000 0.456 113 K N 0.349 120.573 120.400 -0.292 0.000 2.097 113 K HA -0.042 4.278 4.320 0.001 0.000 0.205 113 K C 1.945 178.519 176.600 -0.043 0.000 1.050 113 K CA 1.098 57.248 56.287 -0.228 0.000 0.938 113 K CB -0.020 32.205 32.500 -0.458 0.000 0.718 113 K HN 0.061 nan 8.250 nan 0.000 0.442 114 A N 1.403 124.195 122.820 -0.047 0.000 1.930 114 A HA -0.175 4.146 4.320 0.001 0.000 0.217 114 A C 1.777 179.437 177.584 0.126 0.000 1.175 114 A CA 1.582 53.670 52.037 0.086 0.000 0.627 114 A CB -0.410 18.613 19.000 0.038 0.000 0.815 114 A HN 0.465 nan 8.150 nan 0.000 0.443 115 E N -0.245 119.985 120.200 0.049 0.000 2.077 115 E HA -0.218 4.132 4.350 0.001 0.000 0.193 115 E C 1.977 178.651 176.600 0.124 0.000 0.989 115 E CA 1.415 57.846 56.400 0.052 0.000 0.800 115 E CB -0.192 29.503 29.700 -0.009 0.000 0.746 115 E HN 0.747 nan 8.360 nan 0.000 0.452 116 E N 0.462 120.744 120.200 0.137 0.000 2.051 116 E HA -0.176 4.175 4.350 0.001 0.000 0.192 116 E C 1.682 178.485 176.600 0.339 0.000 0.991 116 E CA 0.946 57.473 56.400 0.211 0.000 0.799 116 E CB -0.226 29.579 29.700 0.175 0.000 0.748 116 E HN 0.418 nan 8.360 nan 0.000 0.449 117 W N 1.681 123.026 121.300 0.075 0.000 2.333 117 W HA -0.233 4.428 4.660 0.001 0.000 0.316 117 W C 1.924 178.495 176.519 0.088 0.000 1.215 117 W CA 0.902 58.292 57.345 0.075 0.000 1.278 117 W CB 0.029 29.508 29.460 0.032 0.000 1.154 117 W HN -0.021 nan 8.180 nan 0.000 0.486 118 R N -0.661 119.869 120.500 0.049 0.000 2.120 118 R HA -0.217 4.123 4.340 0.001 0.000 0.234 118 R C 2.061 178.354 176.300 -0.011 0.000 1.123 118 R CA 1.591 57.614 56.100 -0.128 0.000 0.975 118 R CB -1.246 29.035 30.300 -0.031 0.000 0.866 118 R HN 0.335 nan 8.270 nan 0.000 0.446 119 Y N 2.001 122.296 120.300 -0.008 0.000 2.200 119 Y HA -0.148 4.403 4.550 0.000 0.000 0.290 119 Y C 2.222 178.173 175.900 0.086 0.000 1.137 119 Y CA 1.419 59.545 58.100 0.042 0.000 1.163 119 Y CB -0.533 37.974 38.460 0.078 0.000 0.988 119 Y HN -0.100 nan 8.280 nan 0.000 0.518 120 T N 0.576 115.185 114.554 0.092 0.000 2.665 120 T HA -0.263 4.088 4.350 0.001 0.000 0.268 120 T C 1.752 176.326 174.700 -0.209 0.000 1.035 120 T CA 1.777 63.896 62.100 0.032 0.000 1.151 120 T CB -0.571 68.487 68.868 0.316 0.000 0.862 120 T HN 0.558 nan 8.240 nan 0.000 0.438 121 D N 0.559 120.772 120.400 -0.312 0.000 2.104 121 D HA -0.142 4.498 4.640 0.001 0.000 0.194 121 D C 2.367 178.494 176.300 -0.287 0.000 0.994 121 D CA 1.208 54.978 54.000 -0.384 0.000 0.830 121 D CB -0.045 40.444 40.800 -0.518 0.000 0.959 121 D HN 0.225 nan 8.370 nan 0.000 0.452 122 R N -0.845 119.519 120.500 -0.226 0.000 2.081 122 R HA -0.131 4.209 4.340 0.001 0.000 0.235 122 R C 2.326 178.483 176.300 -0.237 0.000 1.131 122 R CA 1.317 57.316 56.100 -0.168 0.000 0.960 122 R CB -0.599 29.671 30.300 -0.049 0.000 0.856 122 R HN 0.236 nan 8.270 nan 0.000 0.436 123 F N 1.069 120.678 119.950 -0.568 0.000 2.046 123 F HA -0.199 4.328 4.527 0.000 0.000 0.297 123 F C 1.654 177.135 175.800 -0.532 0.000 1.123 123 F CA 1.620 59.198 58.000 -0.704 0.000 1.199 123 F CB -0.610 37.602 39.000 -1.313 0.000 0.972 123 F HN -0.074 nan 8.300 nan 0.000 0.474 124 L N 0.069 120.757 121.223 -0.891 0.000 2.081 124 L HA -0.290 4.050 4.340 0.001 0.000 0.212 124 L C 2.572 179.195 176.870 -0.411 0.000 1.080 124 L CA 1.760 56.025 54.840 -0.958 0.000 0.754 124 L CB -0.933 40.561 42.059 -0.942 0.000 0.893 124 L HN 0.339 nan 8.230 nan 0.000 0.433 125 Q N -0.588 119.044 119.800 -0.280 0.000 2.167 125 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 125 Q C 2.301 178.232 176.000 -0.116 0.000 0.970 125 Q CA 1.281 57.010 55.803 -0.124 0.000 0.855 125 Q CB -0.220 28.451 28.738 -0.112 0.000 0.911 125 Q HN 0.629 nan 8.270 nan 0.000 0.438 126 G N -0.210 108.480 108.800 -0.184 0.000 2.396 126 G HA2 -0.273 3.687 3.960 0.001 0.000 0.214 126 G HA3 -0.273 3.687 3.960 0.001 0.000 0.214 126 G C 1.148 175.956 174.900 -0.153 0.000 1.166 126 G CA 0.373 45.389 45.100 -0.140 0.000 0.793 126 G HN 0.328 nan 8.290 nan 0.000 0.533 127 Y N 2.915 122.960 120.300 -0.425 0.000 2.081 127 Y HA -0.295 4.255 4.550 0.001 0.000 0.280 127 Y C 3.228 179.046 175.900 -0.136 0.000 1.163 127 Y CA 2.548 60.421 58.100 -0.379 0.000 1.135 127 Y CB -0.313 37.711 38.460 -0.727 0.000 0.970 127 Y HN 0.324 nan 8.280 nan 0.000 0.498 128 S N 0.124 115.899 115.700 0.126 0.000 2.368 128 S HA -0.189 4.282 4.470 0.001 0.000 0.225 128 S C 2.198 176.755 174.600 -0.072 0.000 1.030 128 S CA 0.981 59.219 58.200 0.064 0.000 0.999 128 S CB -1.155 62.147 63.200 0.170 0.000 0.844 128 S HN 0.528 nan 8.310 nan 0.000 0.459 129 A N 1.569 124.349 122.820 -0.066 0.000 2.015 129 A HA -0.020 4.300 4.320 0.001 0.000 0.219 129 A C 1.876 179.399 177.584 -0.100 0.000 1.163 129 A CA 1.564 53.557 52.037 -0.073 0.000 0.646 129 A CB -0.815 18.149 19.000 -0.059 0.000 0.806 129 A HN 0.508 nan 8.150 nan 0.000 0.448 130 D N -1.190 119.125 120.400 -0.142 0.000 2.349 130 D HA 0.204 4.844 4.640 0.001 0.000 0.224 130 D C 1.352 177.536 176.300 -0.194 0.000 1.029 130 D CA 1.012 54.920 54.000 -0.153 0.000 0.879 130 D CB -0.257 40.444 40.800 -0.165 0.000 0.906 130 D HN 0.471 nan 8.370 nan 0.000 0.528 131 G N 1.037 109.705 108.800 -0.221 0.000 2.258 131 G HA2 -0.422 3.539 3.960 0.001 0.000 0.274 131 G HA3 -0.422 3.539 3.960 0.001 0.000 0.274 131 G C 1.006 175.737 174.900 -0.281 0.000 1.021 131 G CA 0.770 45.741 45.100 -0.215 0.000 0.798 131 G HN 0.442 nan 8.290 nan 0.000 0.507 132 Q N -1.142 118.366 119.800 -0.487 0.000 2.297 132 Q HA -0.065 4.276 4.340 0.001 0.000 0.208 132 Q C 2.573 178.373 176.000 -0.333 0.000 0.981 132 Q CA 1.213 56.732 55.803 -0.473 0.000 0.876 132 Q CB -0.113 28.208 28.738 -0.695 0.000 0.921 132 Q HN 0.697 nan 8.270 nan 0.000 0.446 133 I N 1.191 121.554 120.570 -0.344 0.000 2.423 133 I HA -0.297 3.873 4.170 0.001 0.000 0.254 133 I C 1.849 177.973 176.117 0.010 0.000 1.151 133 I CA 1.392 62.684 61.300 -0.013 0.000 1.421 133 I CB -0.098 37.914 38.000 0.019 0.000 1.079 133 I HN 0.050 nan 8.210 nan 0.000 0.431 134 R N 0.593 121.067 120.500 -0.043 0.000 2.096 134 R HA -0.140 4.200 4.340 0.001 0.000 0.240 134 R C 1.979 178.291 176.300 0.020 0.000 1.139 134 R CA 1.628 57.721 56.100 -0.013 0.000 0.952 134 R CB -0.762 29.517 30.300 -0.035 0.000 0.854 134 R HN 0.475 nan 8.270 nan 0.000 0.436 135 A N 0.593 123.422 122.820 0.016 0.000 2.261 135 A HA 0.050 4.370 4.320 0.001 0.000 0.208 135 A C 0.728 178.359 177.584 0.078 0.000 1.223 135 A CA 0.048 52.107 52.037 0.035 0.000 0.833 135 A CB -0.317 18.693 19.000 0.016 0.000 0.830 135 A HN 0.206 nan 8.150 nan 0.000 0.483 136 M N 0.993 120.664 119.600 0.117 0.000 2.209 136 M HA 0.184 4.665 4.480 0.001 0.000 0.355 136 M C -0.146 176.279 176.300 0.209 0.000 1.171 136 M CA -0.600 54.810 55.300 0.183 0.000 1.069 136 M CB 0.624 33.368 32.600 0.240 0.000 1.622 136 M HN 0.320 nan 8.290 nan 0.000 0.459 137 N N 5.548 124.406 118.700 0.263 0.000 2.411 137 N HA 0.027 4.767 4.740 0.001 0.000 0.261 137 N C -2.203 173.506 175.510 0.331 0.000 1.248 137 N CA -0.712 52.524 53.050 0.310 0.000 0.885 137 N CB 1.126 39.892 38.487 0.465 0.000 1.062 137 N HN 0.436 nan 8.380 nan 0.000 0.471 138 P HA -0.059 nan 4.420 nan 0.000 0.215 138 P C 1.127 178.585 177.300 0.263 0.000 1.157 138 P CA 1.418 64.658 63.100 0.234 0.000 0.863 138 P CB 0.196 32.002 31.700 0.176 0.000 0.787 139 T N -1.065 113.657 114.554 0.281 0.000 2.684 139 T HA -0.210 4.140 4.350 0.001 0.000 0.267 139 T C 1.442 176.369 174.700 0.380 0.000 1.036 139 T CA 1.115 63.393 62.100 0.297 0.000 1.148 139 T CB -1.036 68.024 68.868 0.321 0.000 0.863 139 T HN 0.282 nan 8.240 nan 0.000 0.436 140 W N 2.823 124.227 121.300 0.174 0.000 2.363 140 W HA -0.127 4.533 4.660 0.000 0.000 0.296 140 W C 2.357 179.022 176.519 0.243 0.000 1.212 140 W CA 1.240 58.637 57.345 0.086 0.000 1.260 140 W CB -0.381 28.855 29.460 -0.373 0.000 1.131 140 W HN 0.184 nan 8.180 nan 0.000 0.530 141 R N 0.606 121.297 120.500 0.318 0.000 2.061 141 R HA -0.159 4.181 4.340 0.001 0.000 0.230 141 R C 1.798 178.271 176.300 0.289 0.000 1.140 141 R CA 2.184 58.441 56.100 0.261 0.000 0.940 141 R CB -0.746 29.732 30.300 0.297 0.000 0.839 141 R HN 0.006 nan 8.270 nan 0.000 0.429 142 D N -0.485 120.077 120.400 0.270 0.000 2.317 142 D HA -0.111 4.529 4.640 0.001 0.000 0.211 142 D C 1.387 177.719 176.300 0.052 0.000 0.966 142 D CA 0.914 55.025 54.000 0.185 0.000 0.876 142 D CB 0.279 41.160 40.800 0.135 0.000 0.927 142 D HN 0.489 nan 8.370 nan 0.000 0.519 143 E N -0.761 119.468 120.200 0.048 0.000 2.192 143 E HA 0.001 4.351 4.350 0.001 0.000 0.196 143 E C 1.565 178.080 176.600 -0.142 0.000 0.922 143 E CA -0.059 56.280 56.400 -0.101 0.000 0.924 143 E CB 0.199 29.783 29.700 -0.192 0.000 0.911 143 E HN 0.008 nan 8.360 nan 0.000 0.478 144 F N 0.915 120.852 119.950 -0.023 0.000 2.234 144 F HA -0.048 4.479 4.527 0.000 0.000 0.296 144 F C 2.192 177.979 175.800 -0.021 0.000 1.089 144 F CA 0.388 58.355 58.000 -0.055 0.000 1.343 144 F CB -0.002 38.611 39.000 -0.645 0.000 1.040 144 F HN 0.130 nan 8.300 nan 0.000 0.498 145 I N 0.146 120.668 120.570 -0.080 0.000 2.235 145 I HA -0.249 3.922 4.170 0.001 0.000 0.241 145 I C 2.363 178.634 176.117 0.257 0.000 1.085 145 I CA 1.260 62.616 61.300 0.094 0.000 1.378 145 I CB -1.409 36.614 38.000 0.039 0.000 1.076 145 I HN 0.260 nan 8.210 nan 0.000 0.415 146 N N 0.997 119.834 118.700 0.228 0.000 2.188 146 N HA -0.211 4.530 4.740 0.001 0.000 0.184 146 N C 2.094 177.619 175.510 0.026 0.000 1.018 146 N CA 1.250 54.402 53.050 0.171 0.000 0.858 146 N CB 0.413 38.905 38.487 0.008 0.000 0.989 146 N HN 0.354 nan 8.380 nan 0.000 0.426 147 R N -1.022 119.454 120.500 -0.041 0.000 2.051 147 R HA -0.012 4.328 4.340 0.001 0.000 0.218 147 R C 1.877 178.077 176.300 -0.167 0.000 1.188 147 R CA 0.528 56.501 56.100 -0.212 0.000 0.992 147 R CB -0.375 29.638 30.300 -0.478 0.000 0.883 147 R HN 0.141 nan 8.270 nan 0.000 0.444 148 Y N -0.627 119.809 120.300 0.227 0.000 2.243 148 Y HA -0.155 4.396 4.550 0.001 0.000 0.293 148 Y C 2.213 178.468 175.900 0.592 0.000 1.124 148 Y CA 1.260 59.650 58.100 0.484 0.000 1.159 148 Y CB -0.402 38.316 38.460 0.430 0.000 1.008 148 Y HN 0.308 nan 8.280 nan 0.000 0.527 149 W N 0.873 122.317 121.300 0.241 0.000 2.409 149 W HA -0.092 4.568 4.660 0.000 0.000 0.299 149 W C 2.111 178.603 176.519 -0.044 0.000 1.203 149 W CA 1.178 58.354 57.345 -0.282 0.000 1.298 149 W CB -0.444 28.740 29.460 -0.461 0.000 1.127 149 W HN 0.161 nan 8.180 nan 0.000 0.528 150 G N 0.888 109.702 108.800 0.023 0.000 2.440 150 G HA2 -0.303 3.657 3.960 0.001 0.000 0.218 150 G HA3 -0.303 3.657 3.960 0.001 0.000 0.218 150 G C 1.618 176.471 174.900 -0.079 0.000 1.154 150 G CA 1.594 46.628 45.100 -0.111 0.000 0.767 150 G HN 0.372 nan 8.290 nan 0.000 0.552 151 A N 0.202 123.067 122.820 0.076 0.000 1.972 151 A HA 0.074 4.394 4.320 0.001 0.000 0.219 151 A C 2.125 179.650 177.584 -0.098 0.000 1.169 151 A CA 1.436 53.560 52.037 0.146 0.000 0.635 151 A CB -0.525 18.633 19.000 0.263 0.000 0.810 151 A HN 0.381 nan 8.150 nan 0.000 0.446 152 F N 1.389 121.103 119.950 -0.395 0.000 2.250 152 F HA -0.184 4.343 4.527 0.000 0.000 0.301 152 F C 1.838 177.262 175.800 -0.627 0.000 1.077 152 F CA 1.389 59.061 58.000 -0.547 0.000 1.348 152 F CB -0.353 38.369 39.000 -0.465 0.000 1.040 152 F HN 0.290 nan 8.300 nan 0.000 0.509 153 L N -1.172 119.653 121.223 -0.664 0.000 2.081 153 L HA -0.180 4.160 4.340 0.001 0.000 0.212 153 L C 1.880 178.237 176.870 -0.855 0.000 1.080 153 L CA 1.875 56.244 54.840 -0.784 0.000 0.754 153 L CB -2.182 39.412 42.059 -0.775 0.000 0.893 153 L HN 0.036 nan 8.230 nan 0.000 0.433 154 F N 0.580 119.984 119.950 -0.910 0.000 2.365 154 F HA -0.063 4.464 4.527 0.001 0.000 0.300 154 F C 2.564 177.604 175.800 -1.267 0.000 1.090 154 F CA 1.279 58.627 58.000 -1.086 0.000 1.408 154 F CB -0.819 37.196 39.000 -1.641 0.000 1.060 154 F HN 0.385 nan 8.300 nan 0.000 0.534 155 N N 0.713 118.647 118.700 -1.278 0.000 2.135 155 N HA -0.157 4.583 4.740 0.001 0.000 0.186 155 N C 1.711 176.914 175.510 -0.511 0.000 1.027 155 N CA 1.312 53.866 53.050 -0.827 0.000 0.849 155 N CB 0.017 38.117 38.487 -0.644 0.000 1.002 155 N HN 0.176 nan 8.380 nan 0.000 0.425 156 E N 0.142 119.923 120.200 -0.698 0.000 2.106 156 E HA -0.183 4.167 4.350 0.001 0.000 0.192 156 E C 1.746 178.202 176.600 -0.241 0.000 0.984 156 E CA 0.638 56.788 56.400 -0.417 0.000 0.806 156 E CB -0.671 28.758 29.700 -0.451 0.000 0.750 156 E HN 0.518 nan 8.360 nan 0.000 0.458 157 Y N 1.510 121.561 120.300 -0.415 0.000 2.181 157 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 157 Y C 2.333 178.110 175.900 -0.206 0.000 1.146 157 Y CA 1.866 59.792 58.100 -0.289 0.000 1.164 157 Y CB -0.599 37.624 38.460 -0.396 0.000 0.982 157 Y HN 0.020 nan 8.280 nan 0.000 0.515 158 G N 0.180 108.815 108.800 -0.275 0.000 2.408 158 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 158 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 158 G C 1.672 176.331 174.900 -0.401 0.000 1.150 158 G CA 1.021 45.921 45.100 -0.333 0.000 0.776 158 G HN 0.450 nan 8.290 nan 0.000 0.542 159 L N -0.417 120.680 121.223 -0.211 0.000 2.093 159 L HA 0.014 4.355 4.340 0.001 0.000 0.208 159 L C 2.568 179.401 176.870 -0.061 0.000 1.085 159 L CA 1.003 55.769 54.840 -0.124 0.000 0.755 159 L CB -0.507 41.556 42.059 0.007 0.000 0.904 159 L HN 0.297 nan 8.230 nan 0.000 0.435 160 F N 1.677 121.471 119.950 -0.260 0.000 2.046 160 F HA -0.266 4.262 4.527 0.001 0.000 0.297 160 F C 2.043 177.649 175.800 -0.324 0.000 1.123 160 F CA 2.089 59.941 58.000 -0.246 0.000 1.199 160 F CB -0.795 37.973 39.000 -0.386 0.000 0.972 160 F HN 0.048 nan 8.300 nan 0.000 0.474 161 N N 0.166 118.079 118.700 -1.313 0.000 2.348 161 N HA -0.128 4.612 4.740 0.001 0.000 0.185 161 N C 1.778 176.549 175.510 -1.230 0.000 1.019 161 N CA 0.796 52.847 53.050 -1.666 0.000 0.880 161 N CB -0.316 36.765 38.487 -2.344 0.000 0.965 161 N HN 0.479 nan 8.380 nan 0.000 0.437 162 A N -0.232 122.092 122.820 -0.826 0.000 2.121 162 A HA -0.095 4.225 4.320 0.001 0.000 0.218 162 A C 1.193 178.557 177.584 -0.367 0.000 1.154 162 A CA 1.093 52.858 52.037 -0.452 0.000 0.679 162 A CB -0.434 18.345 19.000 -0.368 0.000 0.795 162 A HN 0.357 nan 8.150 nan 0.000 0.458 163 H N -0.239 118.620 119.070 -0.351 0.000 2.551 163 H HA -0.002 4.554 4.556 0.001 0.000 0.266 163 H C 2.485 177.690 175.328 -0.205 0.000 0.964 163 H CA 0.927 56.865 56.048 -0.183 0.000 1.180 163 H CB 0.078 29.782 29.762 -0.096 0.000 1.408 163 H HN 0.656 nan 8.280 nan 0.000 0.563 164 S N 0.498 116.069 115.700 -0.215 0.000 2.368 164 S HA -0.388 4.083 4.470 0.001 0.000 0.226 164 S C 2.103 176.653 174.600 -0.084 0.000 1.044 164 S CA 1.835 59.933 58.200 -0.171 0.000 1.062 164 S CB -0.380 62.707 63.200 -0.188 0.000 0.931 164 S HN 0.596 nan 8.310 nan 0.000 0.440 165 Q N 1.440 121.199 119.800 -0.067 0.000 2.124 165 Q HA -0.046 4.294 4.340 0.001 0.000 0.202 165 Q C 2.287 178.272 176.000 -0.024 0.000 0.977 165 Q CA 1.527 57.308 55.803 -0.036 0.000 0.850 165 Q CB -0.927 27.790 28.738 -0.034 0.000 0.901 165 Q HN 0.742 nan 8.270 nan 0.000 0.429 166 G N 0.118 108.919 108.800 0.001 0.000 2.432 166 G HA2 -0.230 3.730 3.960 0.001 0.000 0.219 166 G HA3 -0.230 3.730 3.960 0.001 0.000 0.219 166 G C 1.418 176.216 174.900 -0.170 0.000 1.135 166 G CA 0.742 45.830 45.100 -0.019 0.000 0.767 166 G HN 0.483 nan 8.290 nan 0.000 0.550 167 A N 0.546 123.302 122.820 -0.106 0.000 1.972 167 A HA 0.011 4.331 4.320 0.001 0.000 0.219 167 A C 2.313 179.831 177.584 -0.109 0.000 1.169 167 A CA 2.099 54.062 52.037 -0.123 0.000 0.635 167 A CB -0.271 18.683 19.000 -0.077 0.000 0.810 167 A HN 0.347 nan 8.150 nan 0.000 0.446 168 R N -0.372 120.076 120.500 -0.085 0.000 2.090 168 R HA 0.055 4.395 4.340 0.001 0.000 0.219 168 R C 1.464 177.765 176.300 0.002 0.000 1.100 168 R CA 1.470 57.548 56.100 -0.036 0.000 0.991 168 R CB -0.159 30.119 30.300 -0.036 0.000 0.893 168 R HN 0.378 nan 8.270 nan 0.000 0.443 169 E N 0.696 120.802 120.200 -0.158 0.000 2.400 169 E HA 0.227 4.577 4.350 0.001 0.000 0.195 169 E C 0.158 176.183 176.600 -0.959 0.000 1.012 169 E CA 0.562 56.784 56.400 -0.296 0.000 0.875 169 E CB -0.031 29.545 29.700 -0.207 0.000 0.859 169 E HN 0.340 nan 8.360 nan 0.000 0.498 170 A N 1.530 123.587 122.820 -1.272 0.000 2.603 170 A HA -0.071 4.250 4.320 0.001 0.000 0.235 170 A C 0.952 177.660 177.584 -1.459 0.000 1.035 170 A CA 0.391 51.296 52.037 -1.888 0.000 0.755 170 A CB -0.072 18.261 19.000 -1.111 0.000 0.954 170 A HN 0.241 nan 8.150 nan 0.000 0.511 171 L N 2.203 122.539 121.223 -1.479 0.000 2.629 171 L HA 0.159 4.499 4.340 0.001 0.000 0.230 171 L C 0.807 177.078 176.870 -0.999 0.000 1.151 171 L CA 0.683 54.841 54.840 -1.137 0.000 0.924 171 L CB -0.861 40.457 42.059 -1.235 0.000 1.137 171 L HN 0.874 nan 8.230 nan 0.000 0.457 172 S N -3.445 111.699 115.700 -0.926 0.000 2.587 172 S HA 0.192 4.662 4.470 0.001 0.000 0.269 172 S C -0.081 174.172 174.600 -0.578 0.000 1.154 172 S CA -0.555 57.135 58.200 -0.850 0.000 0.824 172 S CB 1.340 63.961 63.200 -0.964 0.000 1.118 172 S HN 0.145 nan 8.310 nan 0.000 0.462 173 D N 1.670 121.845 120.400 -0.375 0.000 2.084 173 D HA -0.133 4.507 4.640 0.001 0.000 0.196 173 D C 2.201 178.361 176.300 -0.234 0.000 0.985 173 D CA 1.682 55.528 54.000 -0.257 0.000 0.826 173 D CB -1.040 39.684 40.800 -0.126 0.000 0.978 173 D HN 0.684 nan 8.370 nan 0.000 0.456 174 V N -0.057 119.760 119.914 -0.162 0.000 2.380 174 V HA -0.282 3.838 4.120 0.001 0.000 0.251 174 V C 2.418 178.520 176.094 0.013 0.000 1.063 174 V CA 2.477 64.748 62.300 -0.049 0.000 1.055 174 V CB -1.922 29.915 31.823 0.024 0.000 0.657 174 V HN 0.479 nan 8.190 nan 0.000 0.455 175 T N -0.711 113.775 114.554 -0.113 0.000 2.809 175 T HA -0.173 4.177 4.350 0.001 0.000 0.260 175 T C 2.051 176.507 174.700 -0.406 0.000 1.039 175 T CA 1.337 63.290 62.100 -0.245 0.000 1.141 175 T CB -0.496 68.243 68.868 -0.215 0.000 0.869 175 T HN 0.567 nan 8.240 nan 0.000 0.437 176 R N 0.941 121.179 120.500 -0.437 0.000 2.083 176 R HA -0.075 4.265 4.340 0.001 0.000 0.237 176 R C 2.272 178.289 176.300 -0.472 0.000 1.137 176 R CA 1.636 57.467 56.100 -0.448 0.000 0.951 176 R CB -0.820 29.228 30.300 -0.419 0.000 0.851 176 R HN 0.334 nan 8.270 nan 0.000 0.434 177 V N 0.469 120.096 119.914 -0.478 0.000 2.295 177 V HA -0.225 3.895 4.120 0.001 0.000 0.246 177 V C 2.348 177.863 176.094 -0.966 0.000 1.049 177 V CA 2.126 64.004 62.300 -0.703 0.000 1.024 177 V CB -0.393 31.114 31.823 -0.526 0.000 0.648 177 V HN 0.403 nan 8.190 nan 0.000 0.447 178 S N -0.126 115.149 115.700 -0.709 0.000 2.348 178 S HA -0.149 4.321 4.470 0.001 0.000 0.221 178 S C 1.939 175.672 174.600 -1.445 0.000 1.033 178 S CA 1.619 59.276 58.200 -0.906 0.000 1.010 178 S CB -0.417 62.391 63.200 -0.655 0.000 0.891 178 S HN 0.432 nan 8.310 nan 0.000 0.442 179 L N 1.111 121.624 121.223 -1.184 0.000 1.997 179 L HA -0.266 4.075 4.340 0.001 0.000 0.216 179 L C 2.784 179.454 176.870 -0.335 0.000 1.074 179 L CA 1.500 55.926 54.840 -0.689 0.000 0.763 179 L CB -0.735 41.144 42.059 -0.300 0.000 0.890 179 L HN 0.356 nan 8.230 nan 0.000 0.434 180 A N -0.365 122.223 122.820 -0.387 0.000 1.908 180 A HA -0.231 4.089 4.320 0.001 0.000 0.218 180 A C 2.149 179.716 177.584 -0.029 0.000 1.181 180 A CA 1.652 53.562 52.037 -0.212 0.000 0.627 180 A CB -0.939 17.876 19.000 -0.308 0.000 0.818 180 A HN 0.425 nan 8.150 nan 0.000 0.445 181 F N -2.083 117.638 119.950 -0.381 0.000 2.259 181 F HA -0.202 4.325 4.527 0.000 0.000 0.298 181 F C 2.298 178.098 175.800 -0.001 0.000 1.088 181 F CA 0.001 57.755 58.000 -0.411 0.000 1.358 181 F CB -0.233 38.349 39.000 -0.698 0.000 1.040 181 F HN 0.342 nan 8.300 nan 0.000 0.505 182 W N 0.779 122.103 121.300 0.041 0.000 2.354 182 W HA -0.036 4.624 4.660 0.001 0.000 0.315 182 W C 2.574 178.999 176.519 -0.157 0.000 1.206 182 W CA 1.090 58.415 57.345 -0.035 0.000 1.290 182 W CB -1.733 27.706 29.460 -0.035 0.000 1.152 182 W HN -0.044 nan 8.180 nan 0.000 0.489 183 G N -0.615 108.036 108.800 -0.248 0.000 2.418 183 G HA2 -0.289 3.672 3.960 0.001 0.000 0.217 183 G HA3 -0.289 3.672 3.960 0.001 0.000 0.217 183 G C 1.491 176.515 174.900 0.206 0.000 1.158 183 G CA 0.680 45.549 45.100 -0.385 0.000 0.771 183 G HN 0.126 nan 8.290 nan 0.000 0.545 184 F N 1.754 121.761 119.950 0.095 0.000 2.171 184 F HA -0.011 4.516 4.527 0.000 0.000 0.300 184 F C 2.129 177.950 175.800 0.035 0.000 1.090 184 F CA 1.462 59.516 58.000 0.090 0.000 1.293 184 F CB -0.056 39.037 39.000 0.155 0.000 1.013 184 F HN 0.087 nan 8.300 nan 0.000 0.486 185 D N -0.207 120.281 120.400 0.148 0.000 2.178 185 D HA -0.124 4.516 4.640 0.001 0.000 0.202 185 D C 2.227 178.575 176.300 0.079 0.000 0.974 185 D CA 0.866 54.880 54.000 0.025 0.000 0.841 185 D CB -0.062 40.766 40.800 0.047 0.000 0.953 185 D HN 0.095 nan 8.370 nan 0.000 0.478 186 K N 0.334 120.783 120.400 0.081 0.000 2.097 186 K HA -0.060 4.260 4.320 0.001 0.000 0.205 186 K C 2.090 178.616 176.600 -0.124 0.000 1.050 186 K CA 0.245 56.564 56.287 0.053 0.000 0.938 186 K CB -0.423 32.149 32.500 0.121 0.000 0.718 186 K HN 0.219 nan 8.250 nan 0.000 0.442 187 I N 2.067 122.448 120.570 -0.315 0.000 2.394 187 I HA -0.232 3.938 4.170 0.001 0.000 0.251 187 I C 1.863 177.695 176.117 -0.474 0.000 1.136 187 I CA 1.503 62.438 61.300 -0.609 0.000 1.425 187 I CB -0.315 36.929 38.000 -1.260 0.000 1.079 187 I HN 0.077 nan 8.210 nan 0.000 0.425 188 D N 0.574 120.714 120.400 -0.434 0.000 2.092 188 D HA -0.200 4.440 4.640 0.001 0.000 0.193 188 D C 2.150 178.357 176.300 -0.154 0.000 0.994 188 D CA 1.639 55.444 54.000 -0.325 0.000 0.828 188 D CB -0.091 40.579 40.800 -0.215 0.000 0.963 188 D HN 0.289 nan 8.370 nan 0.000 0.450 189 I N 1.289 121.831 120.570 -0.047 0.000 2.163 189 I HA -0.236 3.935 4.170 0.001 0.000 0.243 189 I C 2.609 178.624 176.117 -0.170 0.000 1.085 189 I CA 1.198 62.480 61.300 -0.029 0.000 1.347 189 I CB -1.648 36.374 38.000 0.037 0.000 1.044 189 I HN 0.012 nan 8.210 nan 0.000 0.408 190 A N 0.336 123.000 122.820 -0.260 0.000 1.908 190 A HA -0.253 4.067 4.320 0.001 0.000 0.218 190 A C 2.236 179.596 177.584 -0.375 0.000 1.181 190 A CA 1.695 53.505 52.037 -0.378 0.000 0.627 190 A CB -0.722 18.055 19.000 -0.372 0.000 0.818 190 A HN 0.572 nan 8.150 nan 0.000 0.445 191 Q N -1.368 118.236 119.800 -0.326 0.000 2.224 191 Q HA -0.062 4.279 4.340 0.001 0.000 0.203 191 Q C 2.031 177.886 176.000 -0.242 0.000 0.970 191 Q CA 1.161 56.782 55.803 -0.303 0.000 0.865 191 Q CB -0.214 28.332 28.738 -0.319 0.000 0.922 191 Q HN 0.540 nan 8.270 nan 0.000 0.445 192 M N 0.044 119.531 119.600 -0.189 0.000 2.254 192 M HA -0.068 4.413 4.480 0.001 0.000 0.265 192 M C 2.088 178.185 176.300 -0.339 0.000 1.066 192 M CA 1.210 56.422 55.300 -0.147 0.000 1.123 192 M CB -0.504 32.158 32.600 0.103 0.000 1.388 192 M HN 0.255 nan 8.290 nan 0.000 0.425 193 I N -0.037 120.355 120.570 -0.296 0.000 2.226 193 I HA -0.310 3.861 4.170 0.001 0.000 0.245 193 I C 2.556 178.493 176.117 -0.300 0.000 1.100 193 I CA 1.224 62.314 61.300 -0.349 0.000 1.374 193 I CB -0.386 37.235 38.000 -0.632 0.000 1.057 193 I HN 0.287 nan 8.210 nan 0.000 0.413 194 Q N 1.100 120.722 119.800 -0.297 0.000 2.172 194 Q HA -0.186 4.154 4.340 0.001 0.000 0.200 194 Q C 1.988 177.902 176.000 -0.143 0.000 0.964 194 Q CA 1.479 57.153 55.803 -0.216 0.000 0.855 194 Q CB -0.362 28.229 28.738 -0.244 0.000 0.918 194 Q HN 0.422 nan 8.270 nan 0.000 0.444 195 L N 0.670 121.786 121.223 -0.179 0.000 2.083 195 L HA -0.121 4.220 4.340 0.001 0.000 0.209 195 L C 2.163 178.967 176.870 -0.110 0.000 1.083 195 L CA 2.297 57.076 54.840 -0.102 0.000 0.752 195 L CB -0.572 41.449 42.059 -0.063 0.000 0.899 195 L HN 0.445 nan 8.230 nan 0.000 0.433 196 E N -0.734 119.283 120.200 -0.305 0.000 2.072 196 E HA -0.226 4.124 4.350 0.001 0.000 0.191 196 E C 2.277 178.895 176.600 0.030 0.000 0.985 196 E CA 0.938 57.228 56.400 -0.183 0.000 0.801 196 E CB -0.041 29.487 29.700 -0.286 0.000 0.750 196 E HN 0.488 nan 8.360 nan 0.000 0.452 197 R N -0.362 120.164 120.500 0.044 0.000 2.092 197 R HA -0.050 4.290 4.340 0.001 0.000 0.231 197 R C 2.480 178.887 176.300 0.177 0.000 1.119 197 R CA 1.083 57.296 56.100 0.189 0.000 0.970 197 R CB -0.345 30.079 30.300 0.207 0.000 0.864 197 R HN 0.227 nan 8.270 nan 0.000 0.440 198 G N 0.287 109.152 108.800 0.109 0.000 2.448 198 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 198 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 198 G C 1.134 176.107 174.900 0.121 0.000 1.135 198 G CA 0.019 45.185 45.100 0.110 0.000 0.784 198 G HN 0.222 nan 8.290 nan 0.000 0.543 199 F N 1.195 121.120 119.950 -0.042 0.000 2.128 199 F HA 0.174 4.701 4.527 0.000 0.000 0.295 199 F C 2.373 178.104 175.800 -0.114 0.000 1.100 199 F CA 0.749 58.715 58.000 -0.057 0.000 1.260 199 F CB -0.304 38.666 39.000 -0.051 0.000 1.009 199 F HN 0.020 nan 8.300 nan 0.000 0.476 200 L N 0.103 121.140 121.223 -0.309 0.000 2.079 200 L HA -0.210 4.130 4.340 0.001 0.000 0.210 200 L C 2.736 179.293 176.870 -0.522 0.000 1.081 200 L CA 1.207 55.649 54.840 -0.664 0.000 0.752 200 L CB -1.198 40.118 42.059 -1.238 0.000 0.896 200 L HN 0.244 nan 8.230 nan 0.000 0.433 201 A N -0.229 122.485 122.820 -0.178 0.000 2.019 201 A HA -0.203 4.118 4.320 0.001 0.000 0.219 201 A C 2.303 179.879 177.584 -0.014 0.000 1.164 201 A CA 1.561 53.670 52.037 0.121 0.000 0.644 201 A CB -0.267 18.870 19.000 0.228 0.000 0.805 201 A HN 0.362 nan 8.150 nan 0.000 0.449 202 K N -0.599 119.725 120.400 -0.127 0.000 2.211 202 K HA 0.135 4.455 4.320 0.001 0.000 0.201 202 K C 1.522 178.008 176.600 -0.191 0.000 1.052 202 K CA 1.263 57.472 56.287 -0.130 0.000 0.973 202 K CB -0.060 32.372 32.500 -0.113 0.000 0.766 202 K HN 0.778 nan 8.250 nan 0.000 0.466 203 I N -2.570 117.803 120.570 -0.329 0.000 4.018 203 I HA 0.151 4.321 4.170 0.001 0.000 0.337 203 I C -0.212 175.795 176.117 -0.184 0.000 1.327 203 I CA -0.213 60.916 61.300 -0.285 0.000 1.100 203 I CB 0.925 38.666 38.000 -0.432 0.000 1.025 203 I HN -0.327 nan 8.210 nan 0.000 0.396 204 V N 3.142 122.966 119.914 -0.149 0.000 2.385 204 V HA 0.419 4.539 4.120 0.001 0.000 0.277 204 V C -2.445 173.674 176.094 0.042 0.000 1.012 204 V CA -1.400 60.870 62.300 -0.051 0.000 0.832 204 V CB 1.009 32.789 31.823 -0.073 0.000 1.028 204 V HN 0.057 nan 8.190 nan 0.000 0.436 205 P HA 0.213 nan 4.420 nan 0.000 0.262 205 P C 1.103 178.450 177.300 0.078 0.000 1.182 205 P CA 1.566 64.693 63.100 0.045 0.000 0.761 205 P CB 0.617 32.331 31.700 0.023 0.000 0.795 206 G N 2.194 111.040 108.800 0.076 0.000 2.175 206 G HA2 -0.281 3.679 3.960 0.001 0.000 0.244 206 G HA3 -0.281 3.679 3.960 0.001 0.000 0.244 206 G C -0.021 174.927 174.900 0.080 0.000 0.982 206 G CA -0.546 44.592 45.100 0.063 0.000 0.641 206 G HN 0.522 nan 8.290 nan 0.000 0.527 207 F N 2.660 122.605 119.950 -0.008 0.000 2.445 207 F HA 0.520 5.047 4.527 0.000 0.000 0.359 207 F C 0.270 176.064 175.800 -0.010 0.000 1.101 207 F CA -0.871 57.126 58.000 -0.006 0.000 1.177 207 F CB 0.865 39.860 39.000 -0.008 0.000 1.110 207 F HN 0.021 nan 8.300 nan 0.000 0.522 208 D N 5.332 125.527 120.400 -0.342 0.000 2.313 208 D HA 0.035 4.675 4.640 0.001 0.000 0.239 208 D C 0.749 176.957 176.300 -0.153 0.000 1.142 208 D CA -0.101 53.790 54.000 -0.182 0.000 0.847 208 D CB 1.045 41.732 40.800 -0.189 0.000 1.082 208 D HN 0.787 nan 8.370 nan 0.000 0.480 209 E N 1.467 121.686 120.200 0.033 0.000 2.511 209 E HA -0.021 4.329 4.350 0.001 0.000 0.196 209 E C 0.655 177.259 176.600 0.006 0.000 1.066 209 E CA -0.325 56.124 56.400 0.082 0.000 0.871 209 E CB 0.174 29.939 29.700 0.108 0.000 0.863 209 E HN 0.145 nan 8.360 nan 0.000 0.520 210 S N 0.962 116.644 115.700 -0.030 0.000 2.558 210 S HA -0.037 4.433 4.470 0.001 0.000 0.288 210 S C 1.191 175.772 174.600 -0.032 0.000 1.318 210 S CA 0.415 58.595 58.200 -0.033 0.000 1.056 210 S CB 0.905 64.080 63.200 -0.042 0.000 0.853 210 S HN 0.428 nan 8.310 nan 0.000 0.505 211 T N 2.473 117.021 114.554 -0.010 0.000 3.100 211 T HA 0.247 4.597 4.350 0.001 0.000 0.253 211 T C 1.869 176.597 174.700 0.048 0.000 1.118 211 T CA 0.471 62.593 62.100 0.036 0.000 1.058 211 T CB -0.355 68.556 68.868 0.072 0.000 0.953 211 T HN 0.722 nan 8.240 nan 0.000 0.515 212 A N 1.909 124.728 122.820 -0.001 0.000 1.896 212 A HA -0.098 4.223 4.320 0.001 0.000 0.220 212 A C 2.484 180.040 177.584 -0.046 0.000 1.206 212 A CA 2.269 54.292 52.037 -0.024 0.000 0.647 212 A CB -1.363 17.615 19.000 -0.036 0.000 0.828 212 A HN 0.425 nan 8.150 nan 0.000 0.455 213 V N 1.218 121.095 119.914 -0.061 0.000 2.223 213 V HA -0.171 3.949 4.120 0.001 0.000 0.244 213 V C 0.117 176.164 176.094 -0.079 0.000 1.045 213 V CA 2.394 64.642 62.300 -0.086 0.000 1.000 213 V CB -1.848 29.903 31.823 -0.120 0.000 0.635 213 V HN 0.494 nan 8.190 nan 0.000 0.445 214 P HA -0.232 nan 4.420 nan 0.000 0.217 214 P C 1.555 178.851 177.300 -0.006 0.000 1.148 214 P CA 1.814 64.921 63.100 0.011 0.000 0.828 214 P CB 0.019 31.769 31.700 0.082 0.000 0.783 215 K N 0.195 120.545 120.400 -0.082 0.000 2.025 215 K HA -0.080 4.240 4.320 0.001 0.000 0.207 215 K C 2.263 178.694 176.600 -0.282 0.000 1.049 215 K CA 1.371 57.344 56.287 -0.525 0.000 0.933 215 K CB -0.609 31.687 32.500 -0.340 0.000 0.714 215 K HN -0.063 nan 8.250 nan 0.000 0.438 216 A N 1.233 123.967 122.820 -0.143 0.000 1.908 216 A HA -0.241 4.079 4.320 0.001 0.000 0.218 216 A C 1.993 179.535 177.584 -0.069 0.000 1.181 216 A CA 2.118 54.096 52.037 -0.097 0.000 0.627 216 A CB -0.677 18.276 19.000 -0.078 0.000 0.818 216 A HN 0.532 nan 8.150 nan 0.000 0.445 217 E N -0.662 119.506 120.200 -0.053 0.000 2.077 217 E HA -0.205 4.146 4.350 0.001 0.000 0.193 217 E C 1.840 178.510 176.600 0.117 0.000 0.989 217 E CA 1.533 57.935 56.400 0.004 0.000 0.800 217 E CB -0.433 29.235 29.700 -0.054 0.000 0.746 217 E HN 0.752 nan 8.360 nan 0.000 0.452 218 W N 1.082 122.312 121.300 -0.117 0.000 2.379 218 W HA -0.164 4.496 4.660 0.001 0.000 0.307 218 W C 1.812 178.267 176.519 -0.106 0.000 1.200 218 W CA 2.638 59.913 57.345 -0.116 0.000 1.297 218 W CB -0.656 28.588 29.460 -0.360 0.000 1.140 218 W HN 0.273 nan 8.180 nan 0.000 0.507 219 T N -1.032 113.433 114.554 -0.148 0.000 2.857 219 T HA -0.124 4.226 4.350 0.001 0.000 0.266 219 T C 0.957 175.557 174.700 -0.166 0.000 1.048 219 T CA 1.572 63.553 62.100 -0.198 0.000 1.139 219 T CB -0.528 68.278 68.868 -0.104 0.000 0.874 219 T HN 0.100 nan 8.240 nan 0.000 0.455 220 N N 0.598 119.233 118.700 -0.108 0.000 2.143 220 N HA 0.362 5.103 4.740 0.001 0.000 0.222 220 N C 0.681 176.163 175.510 -0.047 0.000 1.264 220 N CA -0.033 52.971 53.050 -0.077 0.000 0.897 220 N CB 0.860 39.311 38.487 -0.059 0.000 1.092 220 N HN 0.533 nan 8.380 nan 0.000 0.516 221 G N -0.063 108.724 108.800 -0.022 0.000 2.621 221 G HA2 0.393 4.353 3.960 0.001 0.000 0.271 221 G HA3 0.393 4.353 3.960 0.001 0.000 0.271 221 G C 0.768 175.684 174.900 0.027 0.000 1.236 221 G CA 0.358 45.478 45.100 0.034 0.000 0.958 221 G HN 0.224 nan 8.290 nan 0.000 0.512 222 E N -1.527 118.702 120.200 0.049 0.000 2.330 222 E HA 0.186 4.536 4.350 0.001 0.000 0.200 222 E C 2.430 179.051 176.600 0.035 0.000 0.922 222 E CA 0.743 57.159 56.400 0.026 0.000 0.935 222 E CB -0.274 29.435 29.700 0.015 0.000 0.917 222 E HN 0.305 nan 8.360 nan 0.000 0.491 223 V N -0.210 119.729 119.914 0.041 0.000 2.332 223 V HA -0.210 3.910 4.120 0.001 0.000 0.248 223 V C 1.818 177.931 176.094 0.031 0.000 1.055 223 V CA 1.701 63.969 62.300 -0.053 0.000 1.038 223 V CB -0.615 31.101 31.823 -0.179 0.000 0.651 223 V HN 0.733 nan 8.190 nan 0.000 0.450 224 Y N -1.026 119.421 120.300 0.243 0.000 2.507 224 Y HA 0.213 4.763 4.550 0.001 0.000 0.254 224 Y C 2.033 177.860 175.900 -0.121 0.000 1.171 224 Y CA -0.112 58.113 58.100 0.208 0.000 1.238 224 Y CB 0.162 38.830 38.460 0.346 0.000 1.148 224 Y HN 0.108 nan 8.280 nan 0.000 0.525 225 K N 0.456 120.866 120.400 0.017 0.000 1.987 225 K HA -0.212 4.109 4.320 0.001 0.000 0.216 225 K C 2.029 178.553 176.600 -0.127 0.000 1.051 225 K CA 2.149 58.371 56.287 -0.108 0.000 0.942 225 K CB -0.223 32.242 32.500 -0.059 0.000 0.722 225 K HN 0.115 nan 8.250 nan 0.000 0.444 226 S N 0.179 115.846 115.700 -0.054 0.000 2.419 226 S HA -0.119 4.351 4.470 0.001 0.000 0.233 226 S C 1.849 176.393 174.600 -0.093 0.000 1.016 226 S CA 1.007 59.173 58.200 -0.057 0.000 0.974 226 S CB -0.231 62.961 63.200 -0.013 0.000 0.786 226 S HN 0.532 nan 8.310 nan 0.000 0.492 227 A N 1.937 124.688 122.820 -0.116 0.000 1.855 227 A HA -0.116 4.204 4.320 0.001 0.000 0.215 227 A C 2.054 179.563 177.584 -0.126 0.000 1.191 227 A CA 1.649 53.577 52.037 -0.181 0.000 0.613 227 A CB -0.603 18.326 19.000 -0.118 0.000 0.829 227 A HN 0.463 nan 8.150 nan 0.000 0.442 228 R N -0.241 120.026 120.500 -0.388 0.000 2.091 228 R HA -0.091 4.249 4.340 0.001 0.000 0.238 228 R C 1.942 178.131 176.300 -0.185 0.000 1.136 228 R CA 1.611 57.395 56.100 -0.527 0.000 0.959 228 R CB -0.455 29.173 30.300 -1.121 0.000 0.856 228 R HN 0.522 nan 8.270 nan 0.000 0.437 229 L N 0.133 121.252 121.223 -0.173 0.000 2.083 229 L HA -0.136 4.204 4.340 0.001 0.000 0.209 229 L C 2.712 179.555 176.870 -0.046 0.000 1.083 229 L CA 1.303 56.088 54.840 -0.092 0.000 0.752 229 L CB -0.556 41.456 42.059 -0.079 0.000 0.899 229 L HN 0.350 nan 8.230 nan 0.000 0.433 230 A N -0.318 122.453 122.820 -0.081 0.000 1.873 230 A HA -0.118 4.203 4.320 0.001 0.000 0.215 230 A C 2.344 179.795 177.584 -0.222 0.000 1.186 230 A CA 1.466 53.450 52.037 -0.089 0.000 0.616 230 A CB -0.786 18.073 19.000 -0.234 0.000 0.823 230 A HN 0.146 nan 8.150 nan 0.000 0.442 231 V N 0.319 120.071 119.914 -0.270 0.000 2.252 231 V HA -0.333 3.788 4.120 0.001 0.000 0.249 231 V C 2.435 178.553 176.094 0.040 0.000 1.056 231 V CA 2.491 64.708 62.300 -0.139 0.000 1.022 231 V CB -0.961 30.967 31.823 0.175 0.000 0.641 231 V HN 0.652 nan 8.190 nan 0.000 0.445 232 E N -0.041 120.207 120.200 0.081 0.000 2.130 232 E HA -0.192 4.159 4.350 0.001 0.000 0.196 232 E C 2.256 178.851 176.600 -0.009 0.000 0.998 232 E CA 1.311 57.740 56.400 0.048 0.000 0.806 232 E CB -0.458 29.236 29.700 -0.010 0.000 0.738 232 E HN 0.682 nan 8.360 nan 0.000 0.459 233 G N 0.906 109.730 108.800 0.041 0.000 2.404 233 G HA2 -0.198 3.763 3.960 0.001 0.000 0.214 233 G HA3 -0.198 3.763 3.960 0.001 0.000 0.214 233 G C 1.551 176.487 174.900 0.060 0.000 1.189 233 G CA 0.225 45.416 45.100 0.151 0.000 0.789 233 G HN 0.080 nan 8.290 nan 0.000 0.533 234 L N -0.878 120.195 121.223 -0.250 0.000 2.081 234 L HA -0.121 4.219 4.340 0.001 0.000 0.212 234 L C 2.622 179.347 176.870 -0.242 0.000 1.080 234 L CA 1.414 55.894 54.840 -0.601 0.000 0.754 234 L CB -0.293 41.303 42.059 -0.772 0.000 0.893 234 L HN 0.480 nan 8.230 nan 0.000 0.433 235 W N 0.469 121.584 121.300 -0.309 0.000 2.444 235 W HA -0.094 4.567 4.660 0.001 0.000 0.308 235 W C 2.250 178.620 176.519 -0.248 0.000 1.183 235 W CA 1.039 58.223 57.345 -0.268 0.000 1.340 235 W CB -0.259 29.073 29.460 -0.212 0.000 1.138 235 W HN 0.045 nan 8.180 nan 0.000 0.510 236 Q N 0.018 119.651 119.800 -0.277 0.000 2.319 236 Q HA 0.073 4.413 4.340 0.001 0.000 0.209 236 Q C 1.161 177.019 176.000 -0.238 0.000 0.884 236 Q CA 0.642 56.185 55.803 -0.434 0.000 0.938 236 Q CB 0.535 28.900 28.738 -0.622 0.000 1.098 236 Q HN 0.525 nan 8.270 nan 0.000 0.517 237 E N -0.048 120.107 120.200 -0.075 0.000 2.498 237 E HA 0.129 4.479 4.350 0.001 0.000 0.203 237 E C -0.397 176.313 176.600 0.184 0.000 1.013 237 E CA -0.036 56.422 56.400 0.096 0.000 0.927 237 E CB 1.344 31.126 29.700 0.137 0.000 1.012 237 E HN -0.101 nan 8.360 nan 0.000 0.482 238 V N 1.534 121.468 119.914 0.034 0.000 2.357 238 V HA 0.173 4.293 4.120 0.001 0.000 0.284 238 V C -0.257 175.813 176.094 -0.040 0.000 1.018 238 V CA -0.272 62.065 62.300 0.061 0.000 0.841 238 V CB 0.899 32.677 31.823 -0.075 0.000 0.991 238 V HN 0.161 nan 8.190 nan 0.000 0.437 239 F N 0.885 120.834 119.950 -0.002 0.000 2.695 239 F HA 0.274 4.801 4.527 0.000 0.000 0.303 239 F C 1.103 176.927 175.800 0.041 0.000 1.091 239 F CA -0.283 57.728 58.000 0.018 0.000 1.300 239 F CB 0.474 39.486 39.000 0.020 0.000 1.071 239 F HN 0.435 nan 8.300 nan 0.000 0.578 240 D N 0.956 121.440 120.400 0.140 0.000 2.396 240 D HA -0.040 4.600 4.640 0.001 0.000 0.225 240 D C 1.323 177.601 176.300 -0.036 0.000 1.121 240 D CA -0.472 53.561 54.000 0.055 0.000 0.853 240 D CB 0.453 41.252 40.800 -0.002 0.000 1.043 240 D HN 0.332 nan 8.370 nan 0.000 0.500 241 W N 4.459 125.752 121.300 -0.011 0.000 2.341 241 W HA -0.186 4.474 4.660 0.001 0.000 0.283 241 W C 0.469 176.993 176.519 0.009 0.000 1.215 241 W CA 0.210 57.532 57.345 -0.037 0.000 1.211 241 W CB -0.755 28.679 29.460 -0.043 0.000 1.131 241 W HN 0.289 nan 8.180 nan 0.000 0.552 242 N N 1.075 119.473 118.700 -0.504 0.000 2.290 242 N HA -0.141 4.599 4.740 0.001 0.000 0.179 242 N C 1.793 177.113 175.510 -0.316 0.000 1.016 242 N CA 1.465 54.361 53.050 -0.258 0.000 0.871 242 N CB -0.479 37.874 38.487 -0.224 0.000 0.987 242 N HN 0.419 nan 8.380 nan 0.000 0.431 243 E N 0.708 120.403 120.200 -0.843 0.000 2.077 243 E HA -0.132 4.218 4.350 0.001 0.000 0.193 243 E C 1.823 177.990 176.600 -0.722 0.000 0.989 243 E CA 0.901 56.349 56.400 -1.586 0.000 0.800 243 E CB 0.042 28.729 29.700 -1.689 0.000 0.746 243 E HN 0.087 nan 8.360 nan 0.000 0.452 244 S N -0.122 115.300 115.700 -0.463 0.000 2.343 244 S HA -0.178 4.292 4.470 0.001 0.000 0.219 244 S C 2.088 176.494 174.600 -0.322 0.000 1.033 244 S CA 1.539 59.504 58.200 -0.392 0.000 1.014 244 S CB -0.406 62.634 63.200 -0.266 0.000 0.915 244 S HN 0.443 nan 8.310 nan 0.000 0.435 245 A N 0.556 123.313 122.820 -0.105 0.000 1.883 245 A HA -0.038 4.282 4.320 0.001 0.000 0.217 245 A C 2.064 179.681 177.584 0.055 0.000 1.186 245 A CA 1.818 53.938 52.037 0.138 0.000 0.624 245 A CB -1.159 18.186 19.000 0.576 0.000 0.822 245 A HN 0.709 nan 8.150 nan 0.000 0.444 246 F N 1.170 120.916 119.950 -0.341 0.000 2.084 246 F HA -0.139 4.388 4.527 0.000 0.000 0.296 246 F C 2.547 178.186 175.800 -0.267 0.000 1.111 246 F CA 2.055 59.730 58.000 -0.542 0.000 1.224 246 F CB -0.333 38.259 39.000 -0.679 0.000 0.991 246 F HN 0.187 nan 8.300 nan 0.000 0.471 247 S N -0.076 115.534 115.700 -0.149 0.000 2.399 247 S HA -0.149 4.321 4.470 0.001 0.000 0.231 247 S C 2.110 176.482 174.600 -0.379 0.000 1.022 247 S CA 1.216 59.249 58.200 -0.279 0.000 0.983 247 S CB -0.482 62.349 63.200 -0.615 0.000 0.803 247 S HN 0.270 nan 8.310 nan 0.000 0.480 248 V N 1.414 121.069 119.914 -0.431 0.000 2.283 248 V HA -0.127 3.993 4.120 0.001 0.000 0.243 248 V C 2.127 178.015 176.094 -0.344 0.000 1.039 248 V CA 1.519 63.572 62.300 -0.411 0.000 1.016 248 V CB -0.542 30.922 31.823 -0.597 0.000 0.650 248 V HN 0.551 nan 8.190 nan 0.000 0.449 249 H N -0.380 118.594 119.070 -0.161 0.000 2.465 249 H HA 0.269 4.825 4.556 0.001 0.000 0.289 249 H C 2.026 177.190 175.328 -0.274 0.000 1.022 249 H CA 1.274 57.223 56.048 -0.165 0.000 1.340 249 H CB 0.110 29.716 29.762 -0.260 0.000 1.437 249 H HN 0.455 nan 8.280 nan 0.000 0.539 250 A N 0.520 123.122 122.820 -0.362 0.000 2.308 250 A HA 0.335 4.656 4.320 0.001 0.000 0.217 250 A C 1.550 178.917 177.584 -0.362 0.000 1.216 250 A CA 0.158 51.870 52.037 -0.541 0.000 0.864 250 A CB 0.340 18.885 19.000 -0.759 0.000 0.902 250 A HN 0.143 nan 8.150 nan 0.000 0.499 251 V N -2.764 117.004 119.914 -0.243 0.000 4.478 251 V HA 0.026 4.146 4.120 0.001 0.000 0.161 251 V C 1.661 177.671 176.094 -0.139 0.000 1.207 251 V CA 0.590 62.836 62.300 -0.089 0.000 1.271 251 V CB -1.140 30.698 31.823 0.024 0.000 1.593 251 V HN 0.453 nan 8.190 nan 0.000 0.573 252 Y N 1.621 121.831 120.300 -0.151 0.000 2.114 252 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 252 Y C 2.280 178.199 175.900 0.032 0.000 1.143 252 Y CA 2.722 60.782 58.100 -0.065 0.000 1.135 252 Y CB -0.029 38.380 38.460 -0.086 0.000 0.980 252 Y HN 0.478 nan 8.280 nan 0.000 0.499 253 D N -0.342 120.055 120.400 -0.004 0.000 2.277 253 D HA -0.062 4.578 4.640 0.001 0.000 0.208 253 D C 1.952 178.295 176.300 0.072 0.000 0.962 253 D CA 0.997 55.022 54.000 0.041 0.000 0.865 253 D CB -0.161 40.784 40.800 0.242 0.000 0.939 253 D HN 0.431 nan 8.370 nan 0.000 0.510 254 A N -0.544 122.301 122.820 0.043 0.000 2.067 254 A HA 0.073 4.393 4.320 0.001 0.000 0.217 254 A C 1.955 179.500 177.584 -0.065 0.000 1.156 254 A CA 0.652 52.741 52.037 0.086 0.000 0.683 254 A CB -0.164 18.714 19.000 -0.204 0.000 0.808 254 A HN 0.300 nan 8.150 nan 0.000 0.455 255 L N -3.210 117.876 121.223 -0.228 0.000 2.546 255 L HA 0.194 4.535 4.340 0.001 0.000 0.185 255 L C 2.218 179.012 176.870 -0.127 0.000 1.247 255 L CA 0.566 55.259 54.840 -0.246 0.000 0.848 255 L CB -0.868 40.920 42.059 -0.453 0.000 1.133 255 L HN 0.343 nan 8.230 nan 0.000 0.504 256 F N 1.439 121.184 119.950 -0.342 0.000 2.046 256 F HA -0.162 4.365 4.527 0.000 0.000 0.297 256 F C 2.168 177.862 175.800 -0.178 0.000 1.123 256 F CA 1.895 59.716 58.000 -0.299 0.000 1.199 256 F CB -0.832 37.813 39.000 -0.591 0.000 0.972 256 F HN 0.053 nan 8.300 nan 0.000 0.474 257 G N -0.331 108.330 108.800 -0.233 0.000 2.476 257 G HA2 -0.276 3.685 3.960 0.001 0.000 0.218 257 G HA3 -0.276 3.685 3.960 0.001 0.000 0.218 257 G C 1.519 176.295 174.900 -0.207 0.000 1.164 257 G CA 0.826 45.863 45.100 -0.106 0.000 0.768 257 G HN 0.375 nan 8.290 nan 0.000 0.560 258 Q N -0.562 119.087 119.800 -0.251 0.000 2.124 258 Q HA -0.068 4.272 4.340 0.001 0.000 0.202 258 Q C 2.211 178.118 176.000 -0.155 0.000 0.977 258 Q CA 0.842 56.474 55.803 -0.285 0.000 0.850 258 Q CB -0.413 28.154 28.738 -0.285 0.000 0.901 258 Q HN 0.568 nan 8.270 nan 0.000 0.429 259 F N 0.623 120.425 119.950 -0.246 0.000 2.084 259 F HA -0.186 4.341 4.527 0.001 0.000 0.296 259 F C 2.200 177.879 175.800 -0.202 0.000 1.111 259 F CA 0.997 58.894 58.000 -0.172 0.000 1.224 259 F CB -0.370 38.535 39.000 -0.158 0.000 0.991 259 F HN -0.198 nan 8.300 nan 0.000 0.471 260 V N 1.239 120.858 119.914 -0.492 0.000 2.255 260 V HA -0.333 3.787 4.120 0.001 0.000 0.247 260 V C 2.557 178.520 176.094 -0.218 0.000 1.051 260 V CA 2.423 64.350 62.300 -0.620 0.000 1.018 260 V CB -0.794 30.325 31.823 -1.174 0.000 0.641 260 V HN 0.281 nan 8.190 nan 0.000 0.445 261 R N -0.557 119.787 120.500 -0.260 0.000 2.070 261 R HA -0.149 4.191 4.340 0.001 0.000 0.233 261 R C 2.584 178.855 176.300 -0.048 0.000 1.137 261 R CA 1.937 58.000 56.100 -0.062 0.000 0.945 261 R CB -0.348 29.953 30.300 0.001 0.000 0.845 261 R HN 0.408 nan 8.270 nan 0.000 0.430 262 R N 0.398 120.828 120.500 -0.116 0.000 2.075 262 R HA -0.033 4.307 4.340 0.001 0.000 0.220 262 R C 1.453 177.669 176.300 -0.140 0.000 1.118 262 R CA 0.831 56.869 56.100 -0.104 0.000 0.986 262 R CB 0.325 30.567 30.300 -0.095 0.000 0.884 262 R HN 0.056 nan 8.270 nan 0.000 0.439 263 E N -0.584 119.455 120.200 -0.269 0.000 2.481 263 E HA -0.062 4.288 4.350 0.001 0.000 0.195 263 E C 0.686 177.066 176.600 -0.366 0.000 1.047 263 E CA 0.449 56.627 56.400 -0.370 0.000 0.867 263 E CB 0.258 29.613 29.700 -0.575 0.000 0.858 263 E HN 0.297 nan 8.360 nan 0.000 0.513 264 F N -1.126 118.577 119.950 -0.412 0.000 2.373 264 F HA 0.118 4.645 4.527 0.000 0.000 0.253 264 F C 1.551 177.217 175.800 -0.223 0.000 0.954 264 F CA 0.032 57.849 58.000 -0.305 0.000 1.136 264 F CB -0.298 38.507 39.000 -0.324 0.000 1.342 264 F HN -0.191 nan 8.300 nan 0.000 0.701 265 F N 1.232 121.346 119.950 0.273 0.000 2.146 265 F HA -0.134 4.394 4.527 0.001 0.000 0.298 265 F C 2.572 178.345 175.800 -0.045 0.000 1.096 265 F CA 1.706 59.799 58.000 0.155 0.000 1.275 265 F CB -0.843 38.089 39.000 -0.113 0.000 1.008 265 F HN 0.140 nan 8.300 nan 0.000 0.480 266 Q N 0.803 120.641 119.800 0.063 0.000 2.084 266 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 266 Q C 2.283 178.246 176.000 -0.060 0.000 0.978 266 Q CA 1.648 57.439 55.803 -0.020 0.000 0.844 266 Q CB -0.226 28.486 28.738 -0.042 0.000 0.898 266 Q HN 0.294 nan 8.270 nan 0.000 0.426 267 R N -0.835 119.605 120.500 -0.101 0.000 2.090 267 R HA 0.015 4.356 4.340 0.001 0.000 0.228 267 R C 1.753 177.933 176.300 -0.200 0.000 1.110 267 R CA 1.206 57.222 56.100 -0.140 0.000 0.973 267 R CB 0.043 30.255 30.300 -0.147 0.000 0.869 267 R HN 0.362 nan 8.270 nan 0.000 0.440 268 L N -0.834 120.222 121.223 -0.278 0.000 2.357 268 L HA 0.249 4.589 4.340 0.001 0.000 0.211 268 L C 2.511 179.089 176.870 -0.487 0.000 1.075 268 L CA 0.472 55.081 54.840 -0.386 0.000 0.830 268 L CB -0.385 41.349 42.059 -0.542 0.000 0.996 268 L HN 0.163 nan 8.230 nan 0.000 0.467 269 A N 1.561 124.152 122.820 -0.382 0.000 1.903 269 A HA -0.182 4.139 4.320 0.001 0.000 0.219 269 A C -0.059 177.356 177.584 -0.282 0.000 1.191 269 A CA 2.110 53.936 52.037 -0.352 0.000 0.638 269 A CB -1.870 17.232 19.000 0.169 0.000 0.823 269 A HN 0.251 nan 8.150 nan 0.000 0.451 270 P HA -0.168 nan 4.420 nan 0.000 0.216 270 P C 1.302 178.478 177.300 -0.207 0.000 1.150 270 P CA 1.418 64.441 63.100 -0.129 0.000 0.843 270 P CB -0.170 31.468 31.700 -0.104 0.000 0.787 271 R N -1.908 118.401 120.500 -0.319 0.000 2.241 271 R HA -0.052 4.288 4.340 0.001 0.000 0.224 271 R C 0.769 176.663 176.300 -0.676 0.000 1.101 271 R CA 0.937 56.746 56.100 -0.485 0.000 0.995 271 R CB -0.565 29.368 30.300 -0.611 0.000 0.870 271 R HN 0.287 nan 8.270 nan 0.000 0.463 272 F N -0.448 119.210 119.950 -0.486 0.000 2.708 272 F HA 0.308 4.835 4.527 0.000 0.000 0.300 272 F C 1.187 176.861 175.800 -0.210 0.000 1.118 272 F CA -0.103 57.652 58.000 -0.408 0.000 1.307 272 F CB 0.922 39.482 39.000 -0.732 0.000 0.986 272 F HN 0.055 nan 8.300 nan 0.000 0.522 273 G N 1.335 110.108 108.800 -0.045 0.000 2.249 273 G HA2 -0.324 3.636 3.960 0.001 0.000 0.273 273 G HA3 -0.324 3.636 3.960 0.001 0.000 0.273 273 G C -0.412 174.557 174.900 0.115 0.000 1.036 273 G CA 0.428 45.547 45.100 0.032 0.000 0.824 273 G HN 0.423 nan 8.290 nan 0.000 0.504 274 D N -0.462 119.996 120.400 0.097 0.000 2.441 274 D HA 0.451 5.091 4.640 0.001 0.000 0.231 274 D C 0.897 177.308 176.300 0.185 0.000 1.073 274 D CA -0.890 53.237 54.000 0.212 0.000 0.850 274 D CB 0.269 41.269 40.800 0.332 0.000 1.062 274 D HN -0.038 nan 8.370 nan 0.000 0.524 275 N N 3.216 122.060 118.700 0.240 0.000 2.184 275 N HA 0.018 4.758 4.740 0.001 0.000 0.206 275 N C 1.252 176.913 175.510 0.250 0.000 1.151 275 N CA -0.099 53.086 53.050 0.224 0.000 0.878 275 N CB 0.458 39.097 38.487 0.253 0.000 1.014 275 N HN 0.405 nan 8.380 nan 0.000 0.512 276 L N 1.081 122.435 121.223 0.219 0.000 2.007 276 L HA 0.004 4.344 4.340 0.001 0.000 0.205 276 L C 1.941 179.008 176.870 0.328 0.000 1.073 276 L CA 1.915 56.839 54.840 0.139 0.000 0.744 276 L CB -1.145 40.917 42.059 0.004 0.000 0.898 276 L HN -0.027 nan 8.230 nan 0.000 0.435 277 T N 0.620 115.346 114.554 0.287 0.000 2.720 277 T HA -0.109 4.242 4.350 0.001 0.000 0.268 277 T C -0.573 174.229 174.700 0.170 0.000 1.037 277 T CA 1.980 64.216 62.100 0.228 0.000 1.144 277 T CB -1.217 67.659 68.868 0.014 0.000 0.864 277 T HN 0.314 nan 8.240 nan 0.000 0.444 278 P HA -0.024 nan 4.420 nan 0.000 0.222 278 P C 1.122 178.411 177.300 -0.019 0.000 1.147 278 P CA 0.584 63.703 63.100 0.031 0.000 0.790 278 P CB -0.170 31.551 31.700 0.034 0.000 0.780 279 F N -0.875 118.964 119.950 -0.185 0.000 2.146 279 F HA -0.128 4.399 4.527 0.000 0.000 0.298 279 F C 1.725 177.228 175.800 -0.495 0.000 1.096 279 F CA 1.524 59.225 58.000 -0.498 0.000 1.275 279 F CB -0.531 37.901 39.000 -0.946 0.000 1.008 279 F HN -0.202 nan 8.300 nan 0.000 0.480 280 F N 0.085 120.056 119.950 0.036 0.000 2.293 280 F HA -0.002 4.525 4.527 0.000 0.000 0.297 280 F C 2.180 177.939 175.800 -0.068 0.000 1.089 280 F CA 0.862 58.864 58.000 0.002 0.000 1.377 280 F CB -0.580 38.537 39.000 0.194 0.000 1.051 280 F HN -0.112 nan 8.300 nan 0.000 0.511 281 I N 0.030 120.665 120.570 0.109 0.000 2.493 281 I HA -0.259 3.911 4.170 0.001 0.000 0.254 281 I C 1.884 177.952 176.117 -0.082 0.000 1.160 281 I CA 0.725 62.051 61.300 0.044 0.000 1.445 281 I CB -0.469 37.517 38.000 -0.023 0.000 1.086 281 I HN 0.135 nan 8.210 nan 0.000 0.433 282 N N 0.823 119.410 118.700 -0.189 0.000 2.205 282 N HA -0.197 4.544 4.740 0.001 0.000 0.186 282 N C 1.832 177.167 175.510 -0.291 0.000 1.015 282 N CA 1.294 54.196 53.050 -0.247 0.000 0.862 282 N CB -0.141 38.123 38.487 -0.372 0.000 0.986 282 N HN 0.507 nan 8.380 nan 0.000 0.429 283 Q N 0.154 119.715 119.800 -0.398 0.000 2.020 283 Q HA 0.083 4.423 4.340 0.001 0.000 0.198 283 Q C 2.168 177.706 176.000 -0.770 0.000 0.974 283 Q CA 1.335 56.760 55.803 -0.631 0.000 0.829 283 Q CB -0.188 28.175 28.738 -0.626 0.000 0.894 283 Q HN 0.349 nan 8.270 nan 0.000 0.433 284 A N 0.975 123.553 122.820 -0.403 0.000 1.948 284 A HA -0.249 4.071 4.320 0.001 0.000 0.220 284 A C 2.048 179.652 177.584 0.032 0.000 1.177 284 A CA 1.441 53.397 52.037 -0.135 0.000 0.636 284 A CB -0.400 18.659 19.000 0.098 0.000 0.815 284 A HN 0.257 nan 8.150 nan 0.000 0.449 285 Q N -0.781 119.018 119.800 -0.001 0.000 2.123 285 Q HA -0.075 4.265 4.340 0.001 0.000 0.199 285 Q C 2.194 178.283 176.000 0.149 0.000 0.966 285 Q CA 1.843 57.702 55.803 0.093 0.000 0.845 285 Q CB -1.066 27.686 28.738 0.024 0.000 0.907 285 Q HN 0.671 nan 8.270 nan 0.000 0.439 286 T N 0.752 115.330 114.554 0.040 0.000 2.708 286 T HA -0.108 4.242 4.350 0.001 0.000 0.266 286 T C 1.774 176.648 174.700 0.291 0.000 1.037 286 T CA 1.081 63.249 62.100 0.114 0.000 1.146 286 T CB -0.404 68.494 68.868 0.050 0.000 0.865 286 T HN 0.389 nan 8.240 nan 0.000 0.435 287 Y N -0.173 120.196 120.300 0.115 0.000 2.181 287 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 287 Y C 2.335 178.324 175.900 0.148 0.000 1.146 287 Y CA 0.650 58.828 58.100 0.131 0.000 1.164 287 Y CB -0.394 38.148 38.460 0.137 0.000 0.982 287 Y HN 0.162 nan 8.280 nan 0.000 0.515 288 F N 1.529 121.620 119.950 0.236 0.000 2.134 288 F HA -0.257 4.270 4.527 0.000 0.000 0.299 288 F C 2.348 178.225 175.800 0.128 0.000 1.097 288 F CA 1.468 59.569 58.000 0.167 0.000 1.264 288 F CB -0.288 38.807 39.000 0.158 0.000 1.001 288 F HN -0.033 nan 8.300 nan 0.000 0.479 289 Q N 0.329 120.269 119.800 0.233 0.000 2.224 289 Q HA -0.095 4.246 4.340 0.001 0.000 0.203 289 Q C 2.477 178.490 176.000 0.022 0.000 0.970 289 Q CA 1.403 57.276 55.803 0.117 0.000 0.865 289 Q CB -0.326 28.522 28.738 0.184 0.000 0.922 289 Q HN 0.545 nan 8.270 nan 0.000 0.445 290 I N 0.120 120.729 120.570 0.065 0.000 2.333 290 I HA -0.186 3.985 4.170 0.001 0.000 0.246 290 I C 2.135 178.261 176.117 0.015 0.000 1.106 290 I CA 0.863 62.205 61.300 0.069 0.000 1.411 290 I CB -0.200 37.878 38.000 0.130 0.000 1.082 290 I HN 0.037 nan 8.210 nan 0.000 0.420 291 A N 0.400 123.157 122.820 -0.105 0.000 1.968 291 A HA -0.216 4.104 4.320 0.001 0.000 0.217 291 A C 2.338 179.605 177.584 -0.529 0.000 1.169 291 A CA 1.393 53.192 52.037 -0.396 0.000 0.638 291 A CB -0.425 18.182 19.000 -0.655 0.000 0.812 291 A HN 0.301 nan 8.150 nan 0.000 0.446 292 K N -0.196 119.939 120.400 -0.440 0.000 2.063 292 K HA -0.233 4.087 4.320 0.001 0.000 0.208 292 K C 2.152 178.664 176.600 -0.146 0.000 1.048 292 K CA 1.820 57.906 56.287 -0.335 0.000 0.928 292 K CB -0.214 32.108 32.500 -0.298 0.000 0.713 292 K HN 0.645 nan 8.250 nan 0.000 0.442 293 Q N -0.816 118.948 119.800 -0.059 0.000 2.124 293 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 293 Q C 2.117 178.190 176.000 0.121 0.000 0.977 293 Q CA 1.438 57.266 55.803 0.041 0.000 0.850 293 Q CB -0.127 28.650 28.738 0.065 0.000 0.901 293 Q HN 0.517 nan 8.270 nan 0.000 0.429 294 G N 0.065 108.970 108.800 0.176 0.000 2.394 294 G HA2 -0.157 3.803 3.960 0.001 0.000 0.215 294 G HA3 -0.157 3.803 3.960 0.001 0.000 0.215 294 G C 1.514 176.659 174.900 0.407 0.000 1.165 294 G CA 0.530 45.906 45.100 0.461 0.000 0.784 294 G HN 0.180 nan 8.290 nan 0.000 0.535 295 V N 0.708 120.605 119.914 -0.029 0.000 2.332 295 V HA -0.271 3.850 4.120 0.001 0.000 0.248 295 V C 2.907 179.004 176.094 0.006 0.000 1.055 295 V CA 2.261 64.495 62.300 -0.110 0.000 1.038 295 V CB -0.650 30.965 31.823 -0.345 0.000 0.651 295 V HN 0.420 nan 8.190 nan 0.000 0.450 296 Q N -0.366 119.425 119.800 -0.014 0.000 2.084 296 Q HA -0.277 4.063 4.340 0.001 0.000 0.202 296 Q C 2.116 178.164 176.000 0.079 0.000 0.978 296 Q CA 2.081 57.885 55.803 0.002 0.000 0.844 296 Q CB -0.287 28.547 28.738 0.160 0.000 0.898 296 Q HN 0.759 nan 8.270 nan 0.000 0.426 297 D N 0.070 120.569 120.400 0.164 0.000 2.117 297 D HA -0.186 4.454 4.640 0.001 0.000 0.197 297 D C 1.738 178.165 176.300 0.212 0.000 0.987 297 D CA 0.718 54.847 54.000 0.215 0.000 0.829 297 D CB 0.069 41.024 40.800 0.259 0.000 0.961 297 D HN 0.103 nan 8.370 nan 0.000 0.460 298 L N -0.621 120.685 121.223 0.140 0.000 2.023 298 L HA -0.050 4.290 4.340 0.001 0.000 0.205 298 L C 1.683 178.388 176.870 -0.275 0.000 1.073 298 L CA 1.659 56.401 54.840 -0.162 0.000 0.745 298 L CB -0.979 40.711 42.059 -0.615 0.000 0.900 298 L HN 0.189 nan 8.230 nan 0.000 0.435 299 Y N -2.281 118.013 120.300 -0.009 0.000 2.457 299 Y HA -0.096 4.454 4.550 0.001 0.000 0.292 299 Y C 1.662 177.576 175.900 0.024 0.000 1.125 299 Y CA 1.344 59.422 58.100 -0.036 0.000 1.254 299 Y CB -0.147 38.307 38.460 -0.009 0.000 1.012 299 Y HN 0.231 nan 8.280 nan 0.000 0.555 300 Y N -1.869 118.598 120.300 0.278 0.000 2.439 300 Y HA -0.027 4.523 4.550 0.001 0.000 0.281 300 Y C 2.326 178.300 175.900 0.123 0.000 1.145 300 Y CA 0.095 58.309 58.100 0.190 0.000 1.252 300 Y CB -0.541 38.017 38.460 0.164 0.000 1.271 300 Y HN -0.085 nan 8.280 nan 0.000 0.516 301 N N 0.146 119.004 118.700 0.263 0.000 2.104 301 N HA -0.195 4.545 4.740 0.001 0.000 0.190 301 N C 1.441 177.018 175.510 0.111 0.000 1.024 301 N CA 1.714 54.861 53.050 0.161 0.000 0.853 301 N CB -0.096 38.471 38.487 0.133 0.000 1.008 301 N HN 0.303 nan 8.380 nan 0.000 0.424 302 C N -0.202 119.157 119.300 0.099 0.000 2.611 302 C HA 0.190 4.650 4.460 0.001 0.000 0.283 302 C C 2.668 177.672 174.990 0.023 0.000 1.340 302 C CA -0.118 58.929 59.018 0.050 0.000 1.716 302 C CB -0.965 26.803 27.740 0.047 0.000 2.134 302 C HN 0.424 nan 8.230 nan 0.000 0.526 303 L N 0.855 122.096 121.223 0.030 0.000 2.130 303 L HA 0.146 4.486 4.340 0.001 0.000 0.200 303 L C 2.816 179.745 176.870 0.098 0.000 1.075 303 L CA 1.611 56.465 54.840 0.025 0.000 0.768 303 L CB -1.326 40.754 42.059 0.035 0.000 0.933 303 L HN 0.463 nan 8.230 nan 0.000 0.451 304 G N -0.364 108.542 108.800 0.176 0.000 2.462 304 G HA2 -0.206 3.755 3.960 0.001 0.000 0.220 304 G HA3 -0.206 3.755 3.960 0.001 0.000 0.220 304 G C 0.683 175.666 174.900 0.138 0.000 1.121 304 G CA 0.884 46.102 45.100 0.196 0.000 0.758 304 G HN 0.319 nan 8.290 nan 0.000 0.559 305 D N 0.087 120.561 120.400 0.124 0.000 2.462 305 D HA 0.101 4.741 4.640 0.001 0.000 0.221 305 D C 0.040 176.380 176.300 0.067 0.000 1.173 305 D CA -0.414 53.638 54.000 0.087 0.000 0.831 305 D CB 0.244 41.095 40.800 0.085 0.000 1.001 305 D HN 0.213 nan 8.370 nan 0.000 0.499 306 D N 1.609 122.055 120.400 0.077 0.000 2.493 306 D HA -0.039 4.602 4.640 0.001 0.000 0.240 306 D C -1.433 174.901 176.300 0.056 0.000 1.142 306 D CA -1.191 52.854 54.000 0.075 0.000 0.872 306 D CB 2.001 42.875 40.800 0.123 0.000 1.173 306 D HN -0.086 nan 8.370 nan 0.000 0.467 307 P HA -0.142 nan 4.420 nan 0.000 0.217 307 P C 0.796 178.057 177.300 -0.064 0.000 1.148 307 P CA 1.201 64.296 63.100 -0.008 0.000 0.828 307 P CB 0.276 31.974 31.700 -0.004 0.000 0.783 308 E N -2.647 117.488 120.200 -0.109 0.000 2.434 308 E HA 0.086 4.436 4.350 0.001 0.000 0.207 308 E C 0.478 176.694 176.600 -0.639 0.000 0.929 308 E CA 0.097 56.263 56.400 -0.390 0.000 1.001 308 E CB 0.258 29.639 29.700 -0.532 0.000 1.016 308 E HN 0.149 nan 8.360 nan 0.000 0.502 309 F N -0.036 119.916 119.950 0.002 0.000 2.735 309 F HA 0.292 4.819 4.527 0.000 0.000 0.308 309 F C 1.769 177.617 175.800 0.079 0.000 1.112 309 F CA -0.250 57.781 58.000 0.052 0.000 1.235 309 F CB 0.701 39.728 39.000 0.044 0.000 1.027 309 F HN -0.063 nan 8.300 nan 0.000 0.528 310 S N 0.879 116.662 115.700 0.138 0.000 2.359 310 S HA -0.299 4.172 4.470 0.001 0.000 0.223 310 S C 2.059 176.711 174.600 0.087 0.000 1.039 310 S CA 2.598 60.858 58.200 0.100 0.000 1.042 310 S CB -0.296 62.937 63.200 0.055 0.000 0.915 310 S HN 0.508 nan 8.310 nan 0.000 0.439 311 D N -1.038 119.407 120.400 0.075 0.000 2.097 311 D HA -0.154 4.487 4.640 0.001 0.000 0.195 311 D C 1.861 178.204 176.300 0.072 0.000 0.989 311 D CA 1.532 55.567 54.000 0.059 0.000 0.827 311 D CB -0.460 40.368 40.800 0.047 0.000 0.966 311 D HN 0.603 nan 8.370 nan 0.000 0.456 312 Y N 1.255 121.574 120.300 0.032 0.000 2.097 312 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 312 Y C 1.961 177.845 175.900 -0.025 0.000 1.152 312 Y CA 2.037 60.158 58.100 0.035 0.000 1.136 312 Y CB -0.625 37.918 38.460 0.139 0.000 0.975 312 Y HN -0.010 nan 8.280 nan 0.000 0.498 313 N N 0.488 119.128 118.700 -0.101 0.000 2.166 313 N HA -0.164 4.576 4.740 0.001 0.000 0.186 313 N C 1.899 177.230 175.510 -0.299 0.000 1.019 313 N CA 1.619 54.510 53.050 -0.266 0.000 0.856 313 N CB -0.390 38.080 38.487 -0.028 0.000 0.993 313 N HN 0.484 nan 8.380 nan 0.000 0.426 314 R N 0.150 120.565 120.500 -0.141 0.000 2.096 314 R HA -0.013 4.327 4.340 0.001 0.000 0.235 314 R C 2.045 178.246 176.300 -0.166 0.000 1.127 314 R CA 1.335 57.378 56.100 -0.095 0.000 0.968 314 R CB -0.505 29.789 30.300 -0.010 0.000 0.861 314 R HN 0.211 nan 8.270 nan 0.000 0.440 315 T N 0.893 115.320 114.554 -0.212 0.000 2.684 315 T HA -0.116 4.235 4.350 0.001 0.000 0.267 315 T C 2.032 176.520 174.700 -0.354 0.000 1.036 315 T CA 1.522 63.492 62.100 -0.217 0.000 1.148 315 T CB -0.193 68.550 68.868 -0.209 0.000 0.863 315 T HN 0.003 nan 8.240 nan 0.000 0.436 316 V N 1.499 121.045 119.914 -0.613 0.000 2.295 316 V HA -0.181 3.940 4.120 0.001 0.000 0.246 316 V C 2.496 177.942 176.094 -1.080 0.000 1.049 316 V CA 1.733 63.489 62.300 -0.907 0.000 1.024 316 V CB -0.635 30.477 31.823 -1.185 0.000 0.648 316 V HN 0.480 nan 8.190 nan 0.000 0.447 317 M N -0.684 118.380 119.600 -0.893 0.000 2.175 317 M HA -0.162 4.318 4.480 0.001 0.000 0.264 317 M C 2.449 178.612 176.300 -0.230 0.000 1.063 317 M CA 1.661 56.482 55.300 -0.799 0.000 1.119 317 M CB -0.484 31.649 32.600 -0.778 0.000 1.377 317 M HN 0.204 nan 8.290 nan 0.000 0.415 318 R N 0.781 121.215 120.500 -0.110 0.000 2.081 318 R HA -0.185 4.155 4.340 0.001 0.000 0.235 318 R C 2.151 178.541 176.300 0.150 0.000 1.131 318 R CA 1.670 57.852 56.100 0.136 0.000 0.960 318 R CB -0.307 30.082 30.300 0.148 0.000 0.856 318 R HN 0.369 nan 8.270 nan 0.000 0.436 319 N N 0.310 119.008 118.700 -0.004 0.000 2.084 319 N HA -0.200 4.541 4.740 0.001 0.000 0.190 319 N C 1.471 177.114 175.510 0.221 0.000 1.030 319 N CA 1.506 54.589 53.050 0.056 0.000 0.849 319 N CB -0.312 38.127 38.487 -0.080 0.000 1.012 319 N HN 0.282 nan 8.380 nan 0.000 0.423 320 W N 1.477 122.808 121.300 0.051 0.000 2.338 320 W HA -0.023 4.638 4.660 0.000 0.000 0.304 320 W C 2.494 179.187 176.519 0.290 0.000 1.212 320 W CA 1.155 58.608 57.345 0.181 0.000 1.264 320 W CB -1.454 28.078 29.460 0.120 0.000 1.142 320 W HN 0.099 nan 8.180 nan 0.000 0.512 321 T N -0.205 114.616 114.554 0.444 0.000 2.720 321 T HA -0.135 4.215 4.350 0.001 0.000 0.268 321 T C 2.038 176.776 174.700 0.064 0.000 1.037 321 T CA 2.064 64.274 62.100 0.183 0.000 1.144 321 T CB -0.847 67.830 68.868 -0.319 0.000 0.864 321 T HN 0.271 nan 8.240 nan 0.000 0.444 322 G N 1.204 110.096 108.800 0.153 0.000 2.408 322 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 322 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 322 G C 1.475 176.460 174.900 0.141 0.000 1.150 322 G CA 1.003 46.263 45.100 0.268 0.000 0.776 322 G HN 0.483 nan 8.290 nan 0.000 0.542 323 K N -0.683 119.773 120.400 0.094 0.000 2.057 323 K HA -0.116 4.204 4.320 0.001 0.000 0.207 323 K C 1.964 178.350 176.600 -0.358 0.000 1.049 323 K CA 1.274 57.470 56.287 -0.152 0.000 0.931 323 K CB -0.256 32.131 32.500 -0.188 0.000 0.714 323 K HN 0.504 nan 8.250 nan 0.000 0.440 324 W N 0.208 121.559 121.300 0.085 0.000 3.114 324 W HA 0.124 4.784 4.660 0.001 0.000 0.279 324 W C 1.483 178.020 176.519 0.030 0.000 1.277 324 W CA -0.649 56.721 57.345 0.041 0.000 1.630 324 W CB 0.105 29.581 29.460 0.028 0.000 1.087 324 W HN 0.098 nan 8.180 nan 0.000 0.637 325 L N 1.847 123.180 121.223 0.184 0.000 2.131 325 L HA -0.118 4.222 4.340 0.001 0.000 0.210 325 L C 2.329 179.243 176.870 0.073 0.000 1.092 325 L CA 2.867 57.762 54.840 0.092 0.000 0.759 325 L CB -1.214 40.923 42.059 0.130 0.000 0.903 325 L HN 0.143 nan 8.230 nan 0.000 0.435 326 E N 0.495 120.734 120.200 0.065 0.000 2.017 326 E HA -0.174 4.176 4.350 0.001 0.000 0.193 326 E C 0.181 176.802 176.600 0.036 0.000 0.997 326 E CA 1.558 57.978 56.400 0.033 0.000 0.804 326 E CB -2.459 27.238 29.700 -0.005 0.000 0.757 326 E HN 0.493 nan 8.360 nan 0.000 0.448 327 P HA -0.095 nan 4.420 nan 0.000 0.219 327 P C 1.565 178.938 177.300 0.121 0.000 1.146 327 P CA 1.951 65.091 63.100 0.067 0.000 0.808 327 P CB -0.040 31.723 31.700 0.104 0.000 0.779 328 T N -0.631 114.030 114.554 0.179 0.000 2.737 328 T HA -0.068 4.283 4.350 0.001 0.000 0.265 328 T C 1.760 176.511 174.700 0.085 0.000 1.038 328 T CA 0.967 63.190 62.100 0.205 0.000 1.144 328 T CB -0.826 68.138 68.868 0.161 0.000 0.866 328 T HN 0.075 nan 8.240 nan 0.000 0.434 329 I N 1.492 122.085 120.570 0.039 0.000 2.208 329 I HA -0.225 3.945 4.170 0.001 0.000 0.245 329 I C 2.943 179.081 176.117 0.036 0.000 1.097 329 I CA 1.191 62.499 61.300 0.014 0.000 1.363 329 I CB -0.516 37.488 38.000 0.006 0.000 1.051 329 I HN 0.204 nan 8.210 nan 0.000 0.413 330 A N 0.789 123.631 122.820 0.037 0.000 1.908 330 A HA -0.207 4.113 4.320 0.001 0.000 0.218 330 A C 2.564 180.177 177.584 0.048 0.000 1.181 330 A CA 1.988 54.044 52.037 0.033 0.000 0.627 330 A CB -0.878 18.132 19.000 0.017 0.000 0.818 330 A HN 0.449 nan 8.150 nan 0.000 0.445 331 A N -0.409 122.430 122.820 0.032 0.000 1.908 331 A HA -0.079 4.242 4.320 0.001 0.000 0.218 331 A C 2.205 179.892 177.584 0.171 0.000 1.181 331 A CA 1.592 53.603 52.037 -0.042 0.000 0.627 331 A CB -0.604 18.218 19.000 -0.296 0.000 0.818 331 A HN 0.481 nan 8.150 nan 0.000 0.445 332 L N -1.196 120.173 121.223 0.243 0.000 2.027 332 L HA -0.176 4.164 4.340 0.001 0.000 0.206 332 L C 2.812 179.820 176.870 0.230 0.000 1.074 332 L CA 1.674 56.700 54.840 0.309 0.000 0.745 332 L CB -0.456 41.650 42.059 0.078 0.000 0.898 332 L HN 0.478 nan 8.230 nan 0.000 0.433 333 R N 0.459 121.035 120.500 0.126 0.000 2.097 333 R HA -0.230 4.110 4.340 0.001 0.000 0.236 333 R C 1.842 178.212 176.300 0.117 0.000 1.135 333 R CA 2.469 58.624 56.100 0.092 0.000 0.934 333 R CB -0.338 29.994 30.300 0.052 0.000 0.846 333 R HN 0.290 nan 8.270 nan 0.000 0.431 334 D N -0.326 120.146 120.400 0.121 0.000 2.182 334 D HA -0.180 4.460 4.640 0.001 0.000 0.201 334 D C 1.467 177.835 176.300 0.113 0.000 0.986 334 D CA 1.055 55.114 54.000 0.099 0.000 0.847 334 D CB -0.275 40.579 40.800 0.090 0.000 0.942 334 D HN 0.229 nan 8.370 nan 0.000 0.467 335 F N 0.615 120.608 119.950 0.071 0.000 2.293 335 F HA -0.110 4.418 4.527 0.000 0.000 0.300 335 F C 1.963 177.747 175.800 -0.027 0.000 1.086 335 F CA 0.755 58.760 58.000 0.008 0.000 1.375 335 F CB -0.057 39.069 39.000 0.210 0.000 1.045 335 F HN -0.138 nan 8.300 nan 0.000 0.516 336 M N -0.057 119.611 119.600 0.113 0.000 2.267 336 M HA -0.110 4.370 4.480 0.001 0.000 0.263 336 M C 2.524 178.869 176.300 0.076 0.000 1.063 336 M CA 1.287 56.712 55.300 0.210 0.000 1.090 336 M CB -2.285 30.441 32.600 0.209 0.000 1.392 336 M HN 0.253 nan 8.290 nan 0.000 0.422 337 G N 0.060 108.818 108.800 -0.070 0.000 2.479 337 G HA2 -0.175 3.785 3.960 0.001 0.000 0.220 337 G HA3 -0.175 3.785 3.960 0.001 0.000 0.220 337 G C 1.520 176.291 174.900 -0.215 0.000 1.115 337 G CA 0.430 45.475 45.100 -0.091 0.000 0.757 337 G HN 0.421 nan 8.290 nan 0.000 0.560 338 L N -0.314 120.590 121.223 -0.533 0.000 2.201 338 L HA 0.202 4.543 4.340 0.001 0.000 0.212 338 L C 2.310 178.973 176.870 -0.345 0.000 1.105 338 L CA 1.151 55.564 54.840 -0.711 0.000 0.775 338 L CB -0.525 40.697 42.059 -1.395 0.000 0.913 338 L HN 0.256 nan 8.230 nan 0.000 0.440 339 F N -0.519 119.389 119.950 -0.070 0.000 2.234 339 F HA -0.156 4.371 4.527 0.000 0.000 0.299 339 F C 2.458 178.289 175.800 0.053 0.000 1.087 339 F CA 0.965 59.007 58.000 0.069 0.000 1.340 339 F CB -0.680 38.366 39.000 0.077 0.000 1.031 339 F HN 0.196 nan 8.300 nan 0.000 0.500 340 A N 0.514 123.443 122.820 0.182 0.000 1.969 340 A HA -0.158 4.162 4.320 0.001 0.000 0.218 340 A C 2.230 179.891 177.584 0.128 0.000 1.169 340 A CA 1.962 54.076 52.037 0.127 0.000 0.635 340 A CB -1.079 17.966 19.000 0.076 0.000 0.810 340 A HN 0.305 nan 8.150 nan 0.000 0.445 341 K N -0.190 120.278 120.400 0.114 0.000 2.439 341 K HA 0.356 4.676 4.320 0.001 0.000 0.197 341 K C 0.753 177.614 176.600 0.434 0.000 1.041 341 K CA 0.780 57.165 56.287 0.164 0.000 0.970 341 K CB -0.949 31.531 32.500 -0.033 0.000 0.773 341 K HN 0.572 nan 8.250 nan 0.000 0.479 342 L N 0.820 122.266 121.223 0.373 0.000 2.436 342 L HA 0.248 4.588 4.340 0.001 0.000 0.265 342 L C -2.173 174.836 176.870 0.232 0.000 1.168 342 L CA -2.161 52.839 54.840 0.266 0.000 0.815 342 L CB 1.029 43.144 42.059 0.094 0.000 1.109 342 L HN 0.093 nan 8.230 nan 0.000 0.462 343 P HA 0.095 nan 4.420 nan 0.000 0.271 343 P C -0.775 176.603 177.300 0.131 0.000 1.218 343 P CA -0.337 62.882 63.100 0.198 0.000 0.780 343 P CB 0.696 32.543 31.700 0.245 0.000 0.901 344 A N 2.678 125.555 122.820 0.095 0.000 2.561 344 A HA 0.378 4.698 4.320 0.001 0.000 0.234 344 A C 1.598 179.198 177.584 0.027 0.000 1.055 344 A CA 0.887 52.958 52.037 0.057 0.000 0.756 344 A CB -1.338 17.689 19.000 0.045 0.000 0.986 344 A HN 0.897 nan 8.150 nan 0.000 0.505 345 G N 1.522 110.325 108.800 0.005 0.000 2.234 345 G HA2 -0.313 3.648 3.960 0.001 0.000 0.260 345 G HA3 -0.313 3.648 3.960 0.001 0.000 0.260 345 G C 1.096 175.957 174.900 -0.065 0.000 0.987 345 G CA 1.202 46.283 45.100 -0.031 0.000 0.625 345 G HN 1.135 nan 8.290 nan 0.000 0.532 346 T N -0.560 113.969 114.554 -0.043 0.000 2.665 346 T HA 0.182 4.532 4.350 0.001 0.000 0.268 346 T C 1.162 175.797 174.700 -0.109 0.000 1.035 346 T CA 2.557 64.602 62.100 -0.090 0.000 1.151 346 T CB -0.112 68.792 68.868 0.061 0.000 0.862 346 T HN 1.214 nan 8.240 nan 0.000 0.438 347 T N 0.663 115.181 114.554 -0.060 0.000 2.830 347 T HA 0.462 4.812 4.350 0.001 0.000 0.322 347 T C -2.378 172.276 174.700 -0.076 0.000 1.501 347 T CA -0.921 61.130 62.100 -0.082 0.000 1.036 347 T CB 1.782 70.598 68.868 -0.088 0.000 1.379 347 T HN 0.253 nan 8.240 nan 0.000 0.493 348 D N 0.947 121.291 120.400 -0.094 0.000 2.467 348 D HA 0.390 5.030 4.640 0.001 0.000 0.245 348 D C 1.010 177.235 176.300 -0.124 0.000 1.038 348 D CA -0.881 53.067 54.000 -0.088 0.000 1.038 348 D CB 1.063 41.827 40.800 -0.060 0.000 1.278 348 D HN 0.592 nan 8.370 nan 0.000 0.564 349 K N -0.469 119.871 120.400 -0.101 0.000 2.211 349 K HA -0.223 4.097 4.320 0.001 0.000 0.204 349 K C 1.516 178.072 176.600 -0.073 0.000 1.047 349 K CA 1.345 57.569 56.287 -0.106 0.000 0.935 349 K CB 0.086 32.550 32.500 -0.061 0.000 0.728 349 K HN 0.547 nan 8.250 nan 0.000 0.452 350 E N 0.552 120.723 120.200 -0.048 0.000 2.046 350 E HA -0.179 4.171 4.350 0.001 0.000 0.190 350 E C 1.614 178.208 176.600 -0.010 0.000 0.982 350 E CA 1.144 57.535 56.400 -0.015 0.000 0.800 350 E CB 0.134 29.826 29.700 -0.014 0.000 0.756 350 E HN 0.399 nan 8.360 nan 0.000 0.449 351 E N 0.413 120.588 120.200 -0.041 0.000 2.051 351 E HA -0.199 4.151 4.350 0.001 0.000 0.192 351 E C 2.188 178.776 176.600 -0.020 0.000 0.991 351 E CA 0.907 57.287 56.400 -0.033 0.000 0.799 351 E CB -0.051 29.609 29.700 -0.066 0.000 0.748 351 E HN 0.304 nan 8.360 nan 0.000 0.449 352 I N 1.438 121.945 120.570 -0.106 0.000 2.118 352 I HA -0.268 3.902 4.170 0.001 0.000 0.241 352 I C 2.427 178.570 176.117 0.043 0.000 1.070 352 I CA 1.632 62.861 61.300 -0.119 0.000 1.327 352 I CB -1.906 35.859 38.000 -0.391 0.000 1.034 352 I HN 0.102 nan 8.210 nan 0.000 0.405 353 T N 1.466 116.033 114.554 0.022 0.000 2.720 353 T HA -0.144 4.206 4.350 0.001 0.000 0.268 353 T C 2.053 176.886 174.700 0.221 0.000 1.037 353 T CA 1.681 63.834 62.100 0.089 0.000 1.144 353 T CB -0.423 68.519 68.868 0.123 0.000 0.864 353 T HN 0.490 nan 8.240 nan 0.000 0.444 354 A N 1.983 124.918 122.820 0.191 0.000 1.877 354 A HA -0.111 4.209 4.320 0.001 0.000 0.216 354 A C 2.622 180.340 177.584 0.223 0.000 1.186 354 A CA 2.182 54.345 52.037 0.211 0.000 0.620 354 A CB -0.955 18.110 19.000 0.108 0.000 0.822 354 A HN 0.618 nan 8.150 nan 0.000 0.443 355 S N -0.431 115.390 115.700 0.202 0.000 2.382 355 S HA -0.098 4.372 4.470 0.001 0.000 0.228 355 S C 1.821 176.648 174.600 0.379 0.000 1.027 355 S CA 1.357 59.706 58.200 0.249 0.000 0.991 355 S CB -0.481 62.854 63.200 0.224 0.000 0.823 355 S HN 0.230 nan 8.310 nan 0.000 0.469 356 L N 0.669 122.098 121.223 0.344 0.000 1.994 356 L HA 0.027 4.368 4.340 0.001 0.000 0.208 356 L C 2.473 179.397 176.870 0.091 0.000 1.071 356 L CA 1.820 56.743 54.840 0.138 0.000 0.745 356 L CB -1.795 40.184 42.059 -0.135 0.000 0.892 356 L HN 0.347 nan 8.230 nan 0.000 0.431 357 Y N -0.084 120.294 120.300 0.129 0.000 2.256 357 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 357 Y C 2.808 178.793 175.900 0.141 0.000 1.155 357 Y CA 1.160 59.331 58.100 0.119 0.000 1.203 357 Y CB -0.117 38.397 38.460 0.090 0.000 0.980 357 Y HN 0.174 nan 8.280 nan 0.000 0.530 358 R N -0.700 119.976 120.500 0.293 0.000 2.070 358 R HA -0.155 4.186 4.340 0.001 0.000 0.233 358 R C 2.191 178.631 176.300 0.232 0.000 1.137 358 R CA 1.658 57.894 56.100 0.227 0.000 0.945 358 R CB -0.809 29.598 30.300 0.177 0.000 0.845 358 R HN 0.180 nan 8.270 nan 0.000 0.430 359 V N 0.685 120.744 119.914 0.241 0.000 2.255 359 V HA -0.240 3.881 4.120 0.001 0.000 0.247 359 V C 2.421 178.681 176.094 0.276 0.000 1.051 359 V CA 1.756 64.198 62.300 0.236 0.000 1.018 359 V CB -0.380 31.594 31.823 0.251 0.000 0.641 359 V HN 0.137 nan 8.190 nan 0.000 0.445 360 V N 0.131 120.194 119.914 0.248 0.000 2.295 360 V HA -0.257 3.863 4.120 0.001 0.000 0.246 360 V C 2.278 178.622 176.094 0.417 0.000 1.049 360 V CA 2.228 64.726 62.300 0.331 0.000 1.024 360 V CB -0.756 31.196 31.823 0.216 0.000 0.648 360 V HN 0.546 nan 8.190 nan 0.000 0.447 361 D N -0.009 120.590 120.400 0.331 0.000 2.144 361 D HA -0.153 4.487 4.640 0.001 0.000 0.199 361 D C 1.932 178.386 176.300 0.258 0.000 0.984 361 D CA 1.338 55.503 54.000 0.276 0.000 0.834 361 D CB -0.347 40.591 40.800 0.231 0.000 0.955 361 D HN 0.415 nan 8.370 nan 0.000 0.465 362 D N -0.559 120.012 120.400 0.284 0.000 2.097 362 D HA -0.134 4.506 4.640 0.001 0.000 0.197 362 D C 1.837 178.370 176.300 0.388 0.000 0.984 362 D CA 0.503 54.674 54.000 0.285 0.000 0.826 362 D CB -0.477 40.495 40.800 0.288 0.000 0.973 362 D HN 0.308 nan 8.370 nan 0.000 0.460 363 W N 1.701 123.179 121.300 0.298 0.000 2.338 363 W HA -0.113 4.547 4.660 0.000 0.000 0.304 363 W C 2.050 178.797 176.519 0.379 0.000 1.212 363 W CA 1.147 58.732 57.345 0.400 0.000 1.264 363 W CB -0.509 29.087 29.460 0.227 0.000 1.142 363 W HN -0.110 nan 8.180 nan 0.000 0.512 364 I N 0.407 121.059 120.570 0.137 0.000 2.252 364 I HA -0.269 3.902 4.170 0.001 0.000 0.245 364 I C 2.360 178.425 176.117 -0.087 0.000 1.102 364 I CA 2.009 63.243 61.300 -0.110 0.000 1.385 364 I CB -0.601 37.453 38.000 0.089 0.000 1.064 364 I HN 0.017 nan 8.210 nan 0.000 0.414 365 E N 1.346 121.555 120.200 0.015 0.000 2.072 365 E HA -0.223 4.128 4.350 0.001 0.000 0.190 365 E C 1.513 178.064 176.600 -0.081 0.000 0.982 365 E CA 1.694 58.087 56.400 -0.012 0.000 0.803 365 E CB -0.026 29.698 29.700 0.040 0.000 0.755 365 E HN 0.355 nan 8.360 nan 0.000 0.453 366 D N -1.685 118.657 120.400 -0.097 0.000 2.271 366 D HA 0.011 4.652 4.640 0.001 0.000 0.206 366 D C 0.754 176.732 176.300 -0.537 0.000 0.967 366 D CA 0.943 54.747 54.000 -0.327 0.000 0.867 366 D CB 0.158 40.691 40.800 -0.445 0.000 0.960 366 D HN 0.340 nan 8.370 nan 0.000 0.509 367 Y N -0.177 120.017 120.300 -0.177 0.000 3.105 367 Y HA 0.415 4.965 4.550 0.000 0.000 0.216 367 Y C 2.231 177.893 175.900 -0.396 0.000 0.943 367 Y CA 0.014 57.993 58.100 -0.201 0.000 1.535 367 Y CB -0.847 37.557 38.460 -0.093 0.000 1.475 367 Y HN -0.152 nan 8.280 nan 0.000 0.435 368 A N 0.895 123.435 122.820 -0.466 0.000 1.927 368 A HA -0.278 4.042 4.320 0.001 0.000 0.220 368 A C 2.257 179.759 177.584 -0.135 0.000 1.185 368 A CA 2.959 54.768 52.037 -0.380 0.000 0.639 368 A CB -1.313 17.262 19.000 -0.708 0.000 0.820 368 A HN 0.541 nan 8.150 nan 0.000 0.451 369 S N -1.073 114.519 115.700 -0.180 0.000 2.481 369 S HA -0.068 4.403 4.470 0.001 0.000 0.231 369 S C 1.790 176.294 174.600 -0.160 0.000 0.996 369 S CA 0.704 58.832 58.200 -0.119 0.000 0.942 369 S CB -0.276 62.863 63.200 -0.102 0.000 0.768 369 S HN 0.523 nan 8.310 nan 0.000 0.520 370 R N 1.776 122.085 120.500 -0.317 0.000 2.148 370 R HA 0.163 4.504 4.340 0.001 0.000 0.227 370 R C 1.946 178.105 176.300 -0.236 0.000 1.103 370 R CA 1.211 57.039 56.100 -0.454 0.000 0.983 370 R CB -0.806 28.718 30.300 -1.292 0.000 0.874 370 R HN 0.809 nan 8.270 nan 0.000 0.451 371 I N -2.285 118.224 120.570 -0.102 0.000 3.974 371 I HA 0.238 4.409 4.170 0.001 0.000 0.334 371 I C -0.901 175.260 176.117 0.073 0.000 1.437 371 I CA -0.210 61.120 61.300 0.050 0.000 1.113 371 I CB 0.317 38.414 38.000 0.162 0.000 1.063 371 I HN -0.200 nan 8.210 nan 0.000 0.400 372 D N 1.408 121.831 120.400 0.038 0.000 2.945 372 D HA -0.269 4.371 4.640 0.001 0.000 0.225 372 D C -0.158 176.198 176.300 0.093 0.000 1.158 372 D CA 0.800 54.825 54.000 0.041 0.000 0.805 372 D CB -1.631 39.183 40.800 0.023 0.000 1.098 372 D HN 0.511 nan 8.370 nan 0.000 0.426 373 F N 1.872 121.816 119.950 -0.010 0.000 2.502 373 F HA 0.140 4.667 4.527 0.001 0.000 0.371 373 F C 0.795 176.607 175.800 0.019 0.000 1.083 373 F CA -0.331 57.687 58.000 0.030 0.000 1.174 373 F CB 0.548 39.589 39.000 0.068 0.000 1.096 373 F HN -0.340 nan 8.300 nan 0.000 0.545 374 K N 6.680 126.817 120.400 -0.439 0.000 2.228 374 K HA 0.318 4.638 4.320 0.001 0.000 0.284 374 K C -0.194 176.191 176.600 -0.357 0.000 1.088 374 K CA -0.001 56.103 56.287 -0.303 0.000 0.941 374 K CB 0.120 32.483 32.500 -0.228 0.000 1.158 374 K HN 0.623 nan 8.250 nan 0.000 0.438 375 A N 2.673 125.452 122.820 -0.069 0.000 2.306 375 A HA 0.232 4.553 4.320 0.001 0.000 0.314 375 A C -0.334 177.330 177.584 0.134 0.000 1.164 375 A CA -0.632 51.492 52.037 0.146 0.000 0.822 375 A CB 0.590 19.839 19.000 0.414 0.000 1.130 375 A HN 0.562 nan 8.150 nan 0.000 0.496 376 D N 2.155 122.649 120.400 0.157 0.000 2.472 376 D HA 0.163 4.803 4.640 0.001 0.000 0.234 376 D C 1.394 177.801 176.300 0.179 0.000 1.088 376 D CA -0.438 53.642 54.000 0.134 0.000 0.882 376 D CB 0.707 41.561 40.800 0.091 0.000 1.037 376 D HN 0.673 nan 8.370 nan 0.000 0.520 377 R N 2.915 123.542 120.500 0.212 0.000 2.096 377 R HA -0.180 4.160 4.340 0.001 0.000 0.240 377 R C 0.690 177.123 176.300 0.221 0.000 1.139 377 R CA 1.231 57.484 56.100 0.256 0.000 0.952 377 R CB -0.307 30.197 30.300 0.340 0.000 0.854 377 R HN 0.271 nan 8.270 nan 0.000 0.436 378 D N 0.739 121.289 120.400 0.250 0.000 2.084 378 D HA -0.152 4.488 4.640 0.001 0.000 0.194 378 D C 2.214 178.576 176.300 0.102 0.000 0.990 378 D CA 1.154 55.289 54.000 0.225 0.000 0.826 378 D CB -0.232 40.682 40.800 0.190 0.000 0.971 378 D HN 0.299 nan 8.370 nan 0.000 0.453 379 Q N 0.557 120.412 119.800 0.091 0.000 2.084 379 Q HA -0.068 4.272 4.340 0.001 0.000 0.202 379 Q C 2.628 178.652 176.000 0.039 0.000 0.978 379 Q CA 0.570 56.410 55.803 0.062 0.000 0.844 379 Q CB -0.397 28.381 28.738 0.068 0.000 0.898 379 Q HN 0.455 nan 8.270 nan 0.000 0.426 380 I N -0.151 120.449 120.570 0.049 0.000 2.142 380 I HA -0.244 3.926 4.170 0.001 0.000 0.240 380 I C 2.310 178.387 176.117 -0.067 0.000 1.078 380 I CA 0.852 62.162 61.300 0.017 0.000 1.343 380 I CB -0.433 37.601 38.000 0.057 0.000 1.046 380 I HN -0.033 nan 8.210 nan 0.000 0.405 381 V N 1.374 121.200 119.914 -0.147 0.000 2.332 381 V HA -0.354 3.766 4.120 0.001 0.000 0.248 381 V C 3.033 179.029 176.094 -0.164 0.000 1.055 381 V CA 2.626 64.753 62.300 -0.288 0.000 1.038 381 V CB -1.371 30.027 31.823 -0.709 0.000 0.651 381 V HN 0.560 nan 8.190 nan 0.000 0.450 382 K N 0.209 120.561 120.400 -0.081 0.000 2.032 382 K HA -0.145 4.175 4.320 0.001 0.000 0.209 382 K C 2.284 178.868 176.600 -0.026 0.000 1.048 382 K CA 2.070 58.340 56.287 -0.028 0.000 0.927 382 K CB -1.339 31.168 32.500 0.011 0.000 0.712 382 K HN 0.613 nan 8.250 nan 0.000 0.441 383 A N 0.626 123.433 122.820 -0.021 0.000 1.902 383 A HA -0.004 4.316 4.320 0.001 0.000 0.217 383 A C 2.602 180.173 177.584 -0.021 0.000 1.181 383 A CA 1.956 53.986 52.037 -0.011 0.000 0.623 383 A CB -0.533 18.467 19.000 -0.000 0.000 0.818 383 A HN 0.376 nan 8.150 nan 0.000 0.443 384 V N -0.668 119.216 119.914 -0.050 0.000 2.427 384 V HA -0.175 3.946 4.120 0.001 0.000 0.248 384 V C 2.399 178.469 176.094 -0.041 0.000 1.051 384 V CA 1.629 63.895 62.300 -0.056 0.000 1.048 384 V CB -0.723 31.022 31.823 -0.130 0.000 0.666 384 V HN 0.473 nan 8.190 nan 0.000 0.456 385 L N 0.538 121.728 121.223 -0.055 0.000 2.201 385 L HA 0.016 4.357 4.340 0.001 0.000 0.212 385 L C 2.492 179.357 176.870 -0.007 0.000 1.105 385 L CA 1.725 56.544 54.840 -0.036 0.000 0.775 385 L CB -1.028 41.003 42.059 -0.047 0.000 0.913 385 L HN 0.255 nan 8.230 nan 0.000 0.440 386 A N -0.373 122.444 122.820 -0.004 0.000 1.859 386 A HA -0.218 4.102 4.320 0.001 0.000 0.218 386 A C 2.073 179.666 177.584 0.015 0.000 1.209 386 A CA 1.874 53.914 52.037 0.006 0.000 0.639 386 A CB -1.530 17.474 19.000 0.007 0.000 0.835 386 A HN 0.446 nan 8.150 nan 0.000 0.450 387 G N -1.018 107.794 108.800 0.021 0.000 3.234 387 G HA2 0.355 4.316 3.960 0.001 0.000 0.221 387 G HA3 0.355 4.316 3.960 0.001 0.000 0.221 387 G C 0.348 175.273 174.900 0.043 0.000 1.229 387 G CA -0.348 44.769 45.100 0.029 0.000 0.909 387 G HN 0.454 nan 8.290 nan 0.000 0.510 388 L N 1.066 122.314 121.223 0.042 0.000 2.525 388 L HA 0.164 4.504 4.340 0.001 0.000 0.278 388 L C 1.158 178.065 176.870 0.061 0.000 1.218 388 L CA -0.888 53.989 54.840 0.062 0.000 0.878 388 L CB 0.547 42.623 42.059 0.028 0.000 1.127 388 L HN 0.358 nan 8.230 nan 0.000 0.492 389 K N 0.000 120.456 120.400 0.094 0.000 2.780 389 K HA 0.000 4.320 4.320 0.001 0.000 0.191 389 K CA 0.000 56.334 56.287 0.078 0.000 0.838 389 K CB 0.000 32.572 32.500 0.121 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543