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 3iie_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKQLTILGST GSIGNSTLSV VRANPELFKV TALVAGRNVR EMAQQCLEFS DATA SEQUENCE PRYAAMSDEH SAKSLRLLLA EQGSDTEVYS GETAACELAA LDDVDQVMAA DATA SEQUENCE IVGIAGLPST LAAIRAGKQV LLANKESLIT CGKLFMDEVK RSRAQLLPID DATA SEQUENCE SEHNAIFQSL PERIQRQLGY SSLNENGVSR IILTGSGGPF RETPLSQFSD DATA SEQUENCE VTPDQACAXX XXXXGRKISV DSATMMNKGL EYIEARWLFN ASAEQIEVVL DATA SEQUENCE HPQSVIHSMV RYHDGSILAQ MGTPDMRTPI AHAMAYPMRV SSGVAPLDFC DATA SEQUENCE KVGALTFTTP DYQRYPCLKL AIDACNAGQA ATTALNAANE ISVMAFLDSK DATA SEQUENCE IRFTDIEVIN RTVVEGLLLS EPTSVEEVLV IDRKARDVAA QVIAKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 K N 3.126 123.508 120.400 -0.031 0.000 2.276 2 K HA 0.455 4.775 4.320 0.000 0.000 0.283 2 K C -0.361 176.316 176.600 0.129 0.000 1.044 2 K CA -0.586 55.754 56.287 0.088 0.000 0.944 2 K CB 0.874 33.499 32.500 0.208 0.000 1.012 2 K HN 0.541 nan 8.250 nan 0.000 0.472 3 Q N 2.897 122.756 119.800 0.098 0.000 2.267 3 Q HA 0.237 4.577 4.340 0.000 0.000 0.255 3 Q C -0.612 175.441 176.000 0.089 0.000 0.923 3 Q CA -0.611 55.246 55.803 0.090 0.000 0.925 3 Q CB 1.035 29.814 28.738 0.068 0.000 1.195 3 Q HN 0.247 nan 8.270 nan 0.000 0.417 4 L N 1.705 122.973 121.223 0.076 0.000 2.334 4 L HA 0.430 4.770 4.340 0.000 0.000 0.276 4 L C 0.061 176.947 176.870 0.027 0.000 1.014 4 L CA -0.110 54.752 54.840 0.037 0.000 0.815 4 L CB 2.084 44.137 42.059 -0.010 0.000 1.268 4 L HN 0.495 nan 8.230 nan 0.000 0.428 5 T N 4.260 118.824 114.554 0.017 0.000 2.779 5 T HA 0.642 4.992 4.350 0.000 0.000 0.280 5 T C -0.125 174.566 174.700 -0.016 0.000 0.987 5 T CA -0.162 61.947 62.100 0.016 0.000 0.966 5 T CB 0.599 69.483 68.868 0.026 0.000 0.933 5 T HN 0.257 nan 8.240 nan 0.000 0.442 6 I N 4.308 124.862 120.570 -0.026 0.000 2.354 6 I HA 0.333 4.503 4.170 0.000 0.000 0.286 6 I C -0.364 175.739 176.117 -0.022 0.000 1.007 6 I CA -0.732 60.541 61.300 -0.046 0.000 1.167 6 I CB 1.059 39.009 38.000 -0.084 0.000 1.320 6 I HN 0.362 nan 8.210 nan 0.000 0.458 7 L N 6.761 127.972 121.223 -0.020 0.000 2.268 7 L HA 0.540 4.880 4.340 0.000 0.000 0.289 7 L C 0.832 177.693 176.870 -0.015 0.000 1.064 7 L CA -0.305 54.529 54.840 -0.010 0.000 0.824 7 L CB 0.602 42.657 42.059 -0.006 0.000 1.202 7 L HN 0.973 nan 8.230 nan 0.000 0.433 8 G N 1.641 110.435 108.800 -0.010 0.000 2.526 8 G HA2 -0.228 3.732 3.960 0.000 0.000 0.225 8 G HA3 -0.228 3.732 3.960 0.000 0.000 0.225 8 G C 0.607 175.495 174.900 -0.019 0.000 1.120 8 G CA 0.129 45.223 45.100 -0.010 0.000 0.904 8 G HN 0.736 nan 8.290 nan 0.000 0.498 9 S N -1.223 114.468 115.700 -0.015 0.000 2.461 9 S HA -0.012 4.459 4.470 0.000 0.000 0.228 9 S C 2.229 176.820 174.600 -0.016 0.000 1.005 9 S CA 1.889 60.072 58.200 -0.028 0.000 0.942 9 S CB -0.140 63.044 63.200 -0.025 0.000 0.776 9 S HN 1.484 nan 8.310 nan 0.000 0.514 10 T N -1.545 113.008 114.554 -0.002 0.000 3.081 10 T HA 0.389 4.739 4.350 0.000 0.000 0.250 10 T C 1.055 175.756 174.700 0.001 0.000 1.100 10 T CA 0.200 62.304 62.100 0.007 0.000 1.038 10 T CB -0.292 68.584 68.868 0.015 0.000 0.962 10 T HN 0.422 nan 8.240 nan 0.000 0.516 11 G N 0.655 109.451 108.800 -0.006 0.000 2.563 11 G HA2 0.368 4.328 3.960 0.000 0.000 0.283 11 G HA3 0.368 4.328 3.960 0.000 0.000 0.283 11 G C 1.028 175.919 174.900 -0.014 0.000 1.309 11 G CA 0.009 45.104 45.100 -0.009 0.000 1.022 11 G HN 0.166 nan 8.290 nan 0.000 0.501 12 S N -0.981 114.710 115.700 -0.015 0.000 2.359 12 S HA -0.160 4.310 4.470 0.000 0.000 0.223 12 S C 2.395 176.978 174.600 -0.029 0.000 1.039 12 S CA 1.679 59.868 58.200 -0.019 0.000 1.042 12 S CB -0.459 62.730 63.200 -0.018 0.000 0.915 12 S HN 0.434 nan 8.310 nan 0.000 0.439 13 I N 1.308 121.857 120.570 -0.035 0.000 2.252 13 I HA -0.042 4.128 4.170 0.000 0.000 0.245 13 I C 2.736 178.817 176.117 -0.060 0.000 1.102 13 I CA 0.952 62.224 61.300 -0.047 0.000 1.385 13 I CB -0.898 37.074 38.000 -0.046 0.000 1.064 13 I HN 0.479 nan 8.210 nan 0.000 0.414 14 G N 1.127 109.895 108.800 -0.053 0.000 2.529 14 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 14 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 14 G C 1.480 176.332 174.900 -0.079 0.000 1.177 14 G CA 1.067 46.127 45.100 -0.067 0.000 0.773 14 G HN 0.315 nan 8.290 nan 0.000 0.573 15 N N 0.565 119.236 118.700 -0.048 0.000 2.188 15 N HA -0.059 4.681 4.740 0.000 0.000 0.184 15 N C 2.582 178.066 175.510 -0.043 0.000 1.018 15 N CA 1.228 54.258 53.050 -0.033 0.000 0.858 15 N CB -0.265 38.220 38.487 -0.003 0.000 0.989 15 N HN 0.241 nan 8.380 nan 0.000 0.426 16 S N 0.331 116.002 115.700 -0.049 0.000 2.368 16 S HA -0.082 4.389 4.470 0.000 0.000 0.225 16 S C 2.042 176.588 174.600 -0.090 0.000 1.030 16 S CA 1.372 59.541 58.200 -0.052 0.000 0.999 16 S CB -0.450 62.721 63.200 -0.048 0.000 0.844 16 S HN 0.422 nan 8.310 nan 0.000 0.459 17 T N 3.069 117.549 114.554 -0.124 0.000 2.652 17 T HA -0.025 4.325 4.350 0.000 0.000 0.267 17 T C 1.774 176.326 174.700 -0.248 0.000 1.039 17 T CA 1.097 63.083 62.100 -0.191 0.000 1.153 17 T CB -0.550 68.201 68.868 -0.195 0.000 0.863 17 T HN 0.235 nan 8.240 nan 0.000 0.428 18 L N 1.155 122.220 121.223 -0.263 0.000 2.131 18 L HA -0.121 4.219 4.340 0.000 0.000 0.210 18 L C 2.895 179.664 176.870 -0.169 0.000 1.092 18 L CA 1.149 55.737 54.840 -0.420 0.000 0.759 18 L CB -0.574 41.217 42.059 -0.446 0.000 0.903 18 L HN 0.330 nan 8.230 nan 0.000 0.435 19 S N -0.405 115.262 115.700 -0.056 0.000 2.368 19 S HA -0.151 4.319 4.470 0.000 0.000 0.225 19 S C 1.977 176.593 174.600 0.026 0.000 1.030 19 S CA 1.437 59.655 58.200 0.031 0.000 0.999 19 S CB -0.197 63.014 63.200 0.018 0.000 0.844 19 S HN 0.186 nan 8.310 nan 0.000 0.459 20 V N 1.639 121.526 119.914 -0.044 0.000 2.295 20 V HA -0.127 3.993 4.120 0.000 0.000 0.246 20 V C 2.604 178.719 176.094 0.035 0.000 1.049 20 V CA 1.810 64.092 62.300 -0.030 0.000 1.024 20 V CB -0.818 30.919 31.823 -0.143 0.000 0.648 20 V HN 0.462 nan 8.190 nan 0.000 0.447 21 V N 0.235 120.112 119.914 -0.060 0.000 2.287 21 V HA -0.329 3.791 4.120 0.000 0.000 0.248 21 V C 2.584 178.834 176.094 0.260 0.000 1.053 21 V CA 2.601 64.959 62.300 0.097 0.000 1.027 21 V CB -0.852 30.907 31.823 -0.106 0.000 0.646 21 V HN 0.541 nan 8.190 nan 0.000 0.447 22 R N 0.455 121.133 120.500 0.296 0.000 2.091 22 R HA -0.166 4.174 4.340 0.000 0.000 0.238 22 R C 2.121 178.535 176.300 0.190 0.000 1.136 22 R CA 1.795 58.094 56.100 0.333 0.000 0.959 22 R CB -0.422 30.078 30.300 0.332 0.000 0.856 22 R HN 0.487 nan 8.270 nan 0.000 0.437 23 A N 0.219 123.133 122.820 0.157 0.000 2.168 23 A HA 0.000 4.321 4.320 0.000 0.000 0.215 23 A C 0.405 178.074 177.584 0.141 0.000 1.152 23 A CA 0.761 52.873 52.037 0.125 0.000 0.716 23 A CB 0.078 19.140 19.000 0.103 0.000 0.794 23 A HN 0.432 nan 8.150 nan 0.000 0.465 24 N N -0.428 118.393 118.700 0.202 0.000 2.672 24 N HA 0.127 4.867 4.740 0.000 0.000 0.295 24 N C -2.454 173.158 175.510 0.169 0.000 1.924 24 N CA -0.877 52.286 53.050 0.188 0.000 0.851 24 N CB 1.026 39.675 38.487 0.269 0.000 1.281 24 N HN 0.188 nan 8.380 nan 0.000 0.494 25 P HA -0.127 nan 4.420 nan 0.000 0.219 25 P C 0.846 178.180 177.300 0.056 0.000 1.146 25 P CA 1.374 64.549 63.100 0.124 0.000 0.808 25 P CB 0.520 32.276 31.700 0.094 0.000 0.779 26 E N -0.776 119.427 120.200 0.005 0.000 2.435 26 E HA 0.074 4.424 4.350 0.000 0.000 0.195 26 E C 2.081 178.613 176.600 -0.114 0.000 1.029 26 E CA 0.369 56.747 56.400 -0.036 0.000 0.865 26 E CB -0.254 29.426 29.700 -0.033 0.000 0.833 26 E HN 0.387 nan 8.360 nan 0.000 0.510 27 L N -0.817 120.274 121.223 -0.220 0.000 2.357 27 L HA 0.140 4.480 4.340 0.000 0.000 0.211 27 L C 0.068 176.525 176.870 -0.687 0.000 1.075 27 L CA 0.447 54.953 54.840 -0.555 0.000 0.830 27 L CB 0.300 41.819 42.059 -0.899 0.000 0.996 27 L HN -0.064 nan 8.230 nan 0.000 0.467 28 F N -0.020 119.945 119.950 0.026 0.000 2.539 28 F HA 0.456 4.983 4.527 0.000 0.000 0.318 28 F C -0.071 175.749 175.800 0.034 0.000 1.135 28 F CA -1.129 56.883 58.000 0.020 0.000 0.915 28 F CB 1.508 40.512 39.000 0.007 0.000 1.176 28 F HN -0.321 nan 8.300 nan 0.000 0.440 29 K N 2.213 122.738 120.400 0.208 0.000 2.292 29 K HA 0.703 5.023 4.320 0.000 0.000 0.257 29 K C -1.643 175.027 176.600 0.115 0.000 0.940 29 K CA -0.486 55.886 56.287 0.141 0.000 0.811 29 K CB 1.653 34.207 32.500 0.090 0.000 1.120 29 K HN 0.449 nan 8.250 nan 0.000 0.428 30 V N 5.282 125.256 119.914 0.100 0.000 2.408 30 V HA 0.115 4.235 4.120 0.000 0.000 0.267 30 V C 0.643 176.771 176.094 0.057 0.000 1.047 30 V CA -0.004 62.328 62.300 0.052 0.000 0.937 30 V CB 0.927 32.767 31.823 0.028 0.000 0.999 30 V HN 1.046 nan 8.190 nan 0.000 0.472 31 T N 3.544 118.130 114.554 0.052 0.000 3.010 31 T HA 0.299 4.649 4.350 0.000 0.000 0.252 31 T C 0.565 175.311 174.700 0.077 0.000 1.047 31 T CA 1.012 63.142 62.100 0.049 0.000 1.140 31 T CB 0.355 69.272 68.868 0.083 0.000 0.885 31 T HN 0.772 nan 8.240 nan 0.000 0.464 32 A N 0.836 123.720 122.820 0.105 0.000 2.455 32 A HA 0.744 5.064 4.320 0.000 0.000 0.300 32 A C -1.531 176.107 177.584 0.089 0.000 1.040 32 A CA -0.695 51.434 52.037 0.154 0.000 0.697 32 A CB 1.106 20.232 19.000 0.210 0.000 1.265 32 A HN 0.307 nan 8.150 nan 0.000 0.407 33 L N 1.956 123.237 121.223 0.097 0.000 2.346 33 L HA 0.757 5.097 4.340 0.000 0.000 0.274 33 L C -0.879 176.033 176.870 0.069 0.000 1.007 33 L CA -1.087 53.788 54.840 0.059 0.000 0.818 33 L CB 2.106 44.196 42.059 0.052 0.000 1.284 33 L HN 0.432 nan 8.230 nan 0.000 0.424 34 V N 1.846 121.785 119.914 0.041 0.000 2.531 34 V HA 0.849 4.969 4.120 0.000 0.000 0.301 34 V C -0.104 176.006 176.094 0.027 0.000 1.034 34 V CA -0.327 61.997 62.300 0.041 0.000 0.865 34 V CB 1.546 33.387 31.823 0.030 0.000 0.995 34 V HN 0.938 nan 8.190 nan 0.000 0.424 35 A N 3.257 126.096 122.820 0.033 0.000 2.475 35 A HA 0.996 5.316 4.320 0.000 0.000 0.281 35 A C 0.698 178.298 177.584 0.026 0.000 1.263 35 A CA 0.088 52.140 52.037 0.025 0.000 0.776 35 A CB 1.309 20.325 19.000 0.026 0.000 1.347 35 A HN 0.903 nan 8.150 nan 0.000 0.443 36 G N -0.750 108.064 108.800 0.023 0.000 2.722 36 G HA2 0.321 4.282 3.960 0.000 0.000 0.201 36 G HA3 0.321 4.282 3.960 0.000 0.000 0.201 36 G C 0.638 175.555 174.900 0.029 0.000 1.926 36 G CA 0.195 45.310 45.100 0.024 0.000 0.872 36 G HN 0.606 nan 8.290 nan 0.000 0.581 37 R N -0.026 120.491 120.500 0.028 0.000 2.509 37 R HA 0.188 4.528 4.340 0.000 0.000 0.297 37 R C 0.154 176.470 176.300 0.026 0.000 0.951 37 R CA -0.415 55.705 56.100 0.032 0.000 1.103 37 R CB 0.365 30.689 30.300 0.040 0.000 1.283 37 R HN 0.199 nan 8.270 nan 0.000 0.534 38 N N 2.031 120.744 118.700 0.022 0.000 2.671 38 N HA -0.004 4.736 4.740 0.000 0.000 0.274 38 N C 0.973 176.493 175.510 0.017 0.000 1.188 38 N CA 0.155 53.217 53.050 0.019 0.000 1.065 38 N CB 0.639 39.137 38.487 0.018 0.000 1.415 38 N HN -0.077 nan 8.380 nan 0.000 0.511 39 V N 3.154 123.074 119.914 0.011 0.000 2.343 39 V HA -0.209 3.911 4.120 0.000 0.000 0.247 39 V C 2.540 178.638 176.094 0.006 0.000 1.051 39 V CA 1.621 63.923 62.300 0.003 0.000 1.036 39 V CB -0.428 31.386 31.823 -0.014 0.000 0.654 39 V HN 0.601 nan 8.190 nan 0.000 0.451 40 R N -0.239 120.266 120.500 0.008 0.000 2.073 40 R HA -0.193 4.147 4.340 0.000 0.000 0.234 40 R C 2.302 178.611 176.300 0.015 0.000 1.134 40 R CA 1.998 58.103 56.100 0.008 0.000 0.952 40 R CB -0.121 30.184 30.300 0.008 0.000 0.850 40 R HN 0.600 nan 8.270 nan 0.000 0.433 41 E N -0.353 119.858 120.200 0.019 0.000 2.158 41 E HA -0.166 4.184 4.350 0.000 0.000 0.191 41 E C 1.771 178.393 176.600 0.037 0.000 0.982 41 E CA 0.987 57.404 56.400 0.028 0.000 0.823 41 E CB 0.020 29.736 29.700 0.027 0.000 0.766 41 E HN 0.177 nan 8.360 nan 0.000 0.468 42 M N 0.766 120.385 119.600 0.033 0.000 2.213 42 M HA -0.074 4.406 4.480 0.000 0.000 0.263 42 M C 1.962 178.288 176.300 0.044 0.000 1.062 42 M CA 1.536 56.861 55.300 0.041 0.000 1.105 42 M CB -0.116 32.505 32.600 0.034 0.000 1.385 42 M HN 0.060 nan 8.290 nan 0.000 0.417 43 A N -0.279 122.558 122.820 0.028 0.000 1.902 43 A HA -0.236 4.084 4.320 0.000 0.000 0.217 43 A C 2.184 179.784 177.584 0.026 0.000 1.181 43 A CA 1.890 53.939 52.037 0.021 0.000 0.623 43 A CB -1.016 17.988 19.000 0.006 0.000 0.818 43 A HN 0.753 nan 8.150 nan 0.000 0.443 44 Q N -0.415 119.403 119.800 0.029 0.000 2.084 44 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 44 Q C 2.066 178.097 176.000 0.053 0.000 0.978 44 Q CA 1.856 57.675 55.803 0.026 0.000 0.844 44 Q CB -0.239 28.514 28.738 0.025 0.000 0.898 44 Q HN 0.794 nan 8.270 nan 0.000 0.426 45 Q N -0.537 119.327 119.800 0.106 0.000 2.119 45 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 45 Q C 2.322 178.451 176.000 0.215 0.000 0.972 45 Q CA 1.403 57.338 55.803 0.221 0.000 0.847 45 Q CB 0.006 28.863 28.738 0.199 0.000 0.903 45 Q HN 0.465 nan 8.270 nan 0.000 0.433 46 C N 0.216 119.586 119.300 0.117 0.000 2.457 46 C HA -0.042 4.418 4.460 0.000 0.000 0.278 46 C C 2.377 177.397 174.990 0.051 0.000 1.309 46 C CA 0.152 59.225 59.018 0.092 0.000 1.735 46 C CB -0.672 27.103 27.740 0.058 0.000 1.992 46 C HN 0.454 nan 8.230 nan 0.000 0.493 47 L N 1.085 122.319 121.223 0.018 0.000 2.093 47 L HA -0.085 4.255 4.340 0.000 0.000 0.208 47 L C 2.443 179.267 176.870 -0.077 0.000 1.085 47 L CA 1.763 56.590 54.840 -0.023 0.000 0.755 47 L CB -1.488 40.555 42.059 -0.027 0.000 0.904 47 L HN 0.510 nan 8.230 nan 0.000 0.435 48 E N -0.901 119.218 120.200 -0.135 0.000 2.076 48 E HA -0.174 4.176 4.350 0.000 0.000 0.190 48 E C 1.601 177.913 176.600 -0.480 0.000 0.979 48 E CA 1.092 57.261 56.400 -0.385 0.000 0.807 48 E CB -0.008 29.298 29.700 -0.656 0.000 0.761 48 E HN 0.392 nan 8.360 nan 0.000 0.454 49 F N 0.411 120.364 119.950 0.006 0.000 2.678 49 F HA 0.323 4.851 4.527 0.000 0.000 0.305 49 F C 0.509 176.311 175.800 0.004 0.000 1.090 49 F CA -0.088 57.918 58.000 0.010 0.000 1.272 49 F CB 0.640 39.648 39.000 0.014 0.000 1.060 49 F HN -0.239 nan 8.300 nan 0.000 0.576 50 S N 1.566 117.328 115.700 0.102 0.000 3.447 50 S HA -0.138 4.332 4.470 0.000 0.000 0.371 50 S C -2.324 172.305 174.600 0.048 0.000 0.951 50 S CA -0.190 58.041 58.200 0.051 0.000 1.269 50 S CB -1.488 61.723 63.200 0.018 0.000 0.919 50 S HN 0.151 nan 8.310 nan 0.000 0.516 51 P HA 0.236 nan 4.420 nan 0.000 0.274 51 P C 0.826 178.083 177.300 -0.070 0.000 1.237 51 P CA -0.534 62.579 63.100 0.022 0.000 0.793 51 P CB 0.736 32.474 31.700 0.062 0.000 0.977 52 R N 0.403 120.783 120.500 -0.200 0.000 2.115 52 R HA -0.031 4.309 4.340 0.000 0.000 0.230 52 R C 0.157 176.098 176.300 -0.599 0.000 1.111 52 R CA 1.526 57.325 56.100 -0.501 0.000 0.976 52 R CB -0.094 29.702 30.300 -0.839 0.000 0.870 52 R HN 0.538 nan 8.270 nan 0.000 0.445 53 Y N -1.756 118.606 120.300 0.104 0.000 2.545 53 Y HA 0.649 5.199 4.550 0.000 0.000 0.348 53 Y C -0.463 175.514 175.900 0.128 0.000 1.002 53 Y CA -1.511 56.684 58.100 0.158 0.000 1.039 53 Y CB 2.016 40.582 38.460 0.176 0.000 1.271 53 Y HN -0.128 nan 8.280 nan 0.000 0.467 54 A N 0.954 123.976 122.820 0.336 0.000 2.486 54 A HA 0.958 5.279 4.320 0.000 0.000 0.300 54 A C -1.610 176.117 177.584 0.237 0.000 1.048 54 A CA -0.471 51.694 52.037 0.213 0.000 0.696 54 A CB 1.252 20.326 19.000 0.125 0.000 1.278 54 A HN 1.102 nan 8.150 nan 0.000 0.405 55 A N 2.555 125.476 122.820 0.168 0.000 2.374 55 A HA 0.748 5.068 4.320 0.000 0.000 0.305 55 A C -0.459 177.179 177.584 0.090 0.000 1.053 55 A CA -0.511 51.617 52.037 0.152 0.000 0.726 55 A CB 0.887 19.961 19.000 0.124 0.000 1.229 55 A HN 0.748 nan 8.150 nan 0.000 0.431 56 M N 1.114 120.760 119.600 0.076 0.000 2.679 56 M HA 0.319 4.799 4.480 0.000 0.000 0.287 56 M C 1.624 177.954 176.300 0.050 0.000 1.202 56 M CA -0.304 55.028 55.300 0.052 0.000 0.911 56 M CB 1.138 33.761 32.600 0.039 0.000 1.556 56 M HN 0.921 nan 8.290 nan 0.000 0.511 57 S N -0.832 114.893 115.700 0.041 0.000 2.461 57 S HA -0.009 4.461 4.470 0.000 0.000 0.228 57 S C 0.061 174.686 174.600 0.042 0.000 1.005 57 S CA 0.633 58.856 58.200 0.037 0.000 0.942 57 S CB -0.500 62.718 63.200 0.031 0.000 0.776 57 S HN 0.766 nan 8.310 nan 0.000 0.514 58 D N -1.340 119.090 120.400 0.050 0.000 2.570 58 D HA 0.391 5.031 4.640 0.000 0.000 0.244 58 D C 0.471 176.810 176.300 0.064 0.000 1.178 58 D CA -0.812 53.222 54.000 0.057 0.000 0.881 58 D CB 0.573 41.411 40.800 0.064 0.000 1.453 58 D HN -0.269 nan 8.370 nan 0.000 0.447 59 E N -0.363 119.879 120.200 0.069 0.000 2.118 59 E HA -0.223 4.127 4.350 0.000 0.000 0.195 59 E C 1.377 178.024 176.600 0.078 0.000 0.992 59 E CA 1.279 57.718 56.400 0.065 0.000 0.804 59 E CB -0.323 29.413 29.700 0.061 0.000 0.741 59 E HN 0.691 nan 8.360 nan 0.000 0.458 60 H N 0.008 119.083 119.070 0.009 0.000 2.326 60 H HA 0.045 4.601 4.556 0.000 0.000 0.301 60 H C 2.194 177.526 175.328 0.007 0.000 1.081 60 H CA 2.020 58.071 56.048 0.006 0.000 1.334 60 H CB -0.053 29.712 29.762 0.006 0.000 1.385 60 H HN -0.030 nan 8.280 nan 0.000 0.504 61 S N 0.109 115.823 115.700 0.023 0.000 2.365 61 S HA -0.233 4.237 4.470 0.000 0.000 0.225 61 S C 2.395 176.966 174.600 -0.049 0.000 1.039 61 S CA 1.093 59.275 58.200 -0.030 0.000 1.033 61 S CB -0.694 62.522 63.200 0.027 0.000 0.887 61 S HN 0.669 nan 8.310 nan 0.000 0.447 62 A N 1.459 124.267 122.820 -0.019 0.000 1.933 62 A HA -0.134 4.186 4.320 0.000 0.000 0.218 62 A C 2.058 179.609 177.584 -0.055 0.000 1.175 62 A CA 1.506 53.530 52.037 -0.022 0.000 0.628 62 A CB -0.397 18.602 19.000 -0.002 0.000 0.814 62 A HN 0.454 nan 8.150 nan 0.000 0.444 63 K N -0.244 120.110 120.400 -0.076 0.000 2.155 63 K HA -0.024 4.296 4.320 0.000 0.000 0.203 63 K C 2.248 178.781 176.600 -0.112 0.000 1.052 63 K CA 1.303 57.537 56.287 -0.088 0.000 0.948 63 K CB -0.085 32.366 32.500 -0.081 0.000 0.728 63 K HN 0.443 nan 8.250 nan 0.000 0.448 64 S N 1.337 116.942 115.700 -0.159 0.000 2.387 64 S HA -0.086 4.384 4.470 0.000 0.000 0.226 64 S C 1.764 176.317 174.600 -0.079 0.000 1.026 64 S CA 0.595 58.712 58.200 -0.138 0.000 0.972 64 S CB -0.136 62.961 63.200 -0.172 0.000 0.814 64 S HN 0.142 nan 8.310 nan 0.000 0.477 65 L N 2.285 123.470 121.223 -0.064 0.000 1.989 65 L HA -0.010 4.330 4.340 0.000 0.000 0.211 65 L C 2.332 179.180 176.870 -0.038 0.000 1.071 65 L CA 1.769 56.587 54.840 -0.037 0.000 0.749 65 L CB -0.586 41.461 42.059 -0.020 0.000 0.890 65 L HN 0.119 nan 8.230 nan 0.000 0.431 66 R N -1.146 119.325 120.500 -0.048 0.000 2.133 66 R HA -0.235 4.105 4.340 0.000 0.000 0.247 66 R C 2.226 178.501 176.300 -0.042 0.000 1.151 66 R CA 1.976 58.046 56.100 -0.050 0.000 0.971 66 R CB -0.521 29.742 30.300 -0.062 0.000 0.866 66 R HN 0.379 nan 8.270 nan 0.000 0.447 67 L N 0.819 122.015 121.223 -0.045 0.000 2.027 67 L HA -0.134 4.206 4.340 0.000 0.000 0.206 67 L C 1.976 178.828 176.870 -0.030 0.000 1.074 67 L CA 1.608 56.426 54.840 -0.037 0.000 0.745 67 L CB -0.493 41.541 42.059 -0.042 0.000 0.898 67 L HN 0.196 nan 8.230 nan 0.000 0.433 68 L N -1.140 120.065 121.223 -0.030 0.000 2.012 68 L HA -0.280 4.061 4.340 0.000 0.000 0.210 68 L C 2.543 179.402 176.870 -0.019 0.000 1.073 68 L CA 1.592 56.419 54.840 -0.022 0.000 0.748 68 L CB -0.584 41.464 42.059 -0.020 0.000 0.891 68 L HN 0.340 nan 8.230 nan 0.000 0.431 69 L N -0.719 120.492 121.223 -0.019 0.000 2.093 69 L HA -0.163 4.177 4.340 0.000 0.000 0.208 69 L C 2.815 179.674 176.870 -0.019 0.000 1.085 69 L CA 1.071 55.901 54.840 -0.016 0.000 0.755 69 L CB -0.719 41.331 42.059 -0.015 0.000 0.904 69 L HN 0.234 nan 8.230 nan 0.000 0.435 70 A N 0.057 122.864 122.820 -0.022 0.000 1.969 70 A HA -0.172 4.149 4.320 0.000 0.000 0.218 70 A C 2.106 179.679 177.584 -0.018 0.000 1.169 70 A CA 1.211 53.236 52.037 -0.021 0.000 0.635 70 A CB -0.342 18.644 19.000 -0.023 0.000 0.810 70 A HN 0.464 nan 8.150 nan 0.000 0.445 71 E N -0.367 119.822 120.200 -0.018 0.000 2.204 71 E HA -0.168 4.182 4.350 0.000 0.000 0.195 71 E C 1.168 177.760 176.600 -0.015 0.000 0.990 71 E CA 0.953 57.344 56.400 -0.015 0.000 0.821 71 E CB -0.049 29.642 29.700 -0.015 0.000 0.750 71 E HN 0.503 nan 8.360 nan 0.000 0.477 72 Q N -0.558 119.232 119.800 -0.016 0.000 2.247 72 Q HA 0.118 4.458 4.340 0.000 0.000 0.204 72 Q C 0.786 176.777 176.000 -0.016 0.000 0.872 72 Q CA 0.456 56.249 55.803 -0.016 0.000 0.951 72 Q CB 1.079 29.807 28.738 -0.017 0.000 1.099 72 Q HN 0.371 nan 8.270 nan 0.000 0.501 73 G N 1.885 110.676 108.800 -0.015 0.000 2.283 73 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 73 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 73 G C 0.247 175.137 174.900 -0.016 0.000 1.029 73 G CA 0.754 45.845 45.100 -0.015 0.000 0.840 73 G HN 0.373 nan 8.290 nan 0.000 0.505 74 S N -1.020 114.670 115.700 -0.017 0.000 2.585 74 S HA 0.377 4.847 4.470 0.000 0.000 0.273 74 S C 1.256 175.844 174.600 -0.019 0.000 1.339 74 S CA 0.292 58.481 58.200 -0.017 0.000 1.028 74 S CB 0.767 63.959 63.200 -0.014 0.000 0.906 74 S HN 0.197 nan 8.310 nan 0.000 0.528 75 D N 1.814 122.201 120.400 -0.022 0.000 2.323 75 D HA 0.054 4.694 4.640 0.000 0.000 0.209 75 D C 0.305 176.586 176.300 -0.032 0.000 0.973 75 D CA 0.569 54.553 54.000 -0.027 0.000 0.874 75 D CB -0.380 40.400 40.800 -0.032 0.000 0.930 75 D HN 0.542 nan 8.370 nan 0.000 0.521 76 T N 2.067 116.604 114.554 -0.027 0.000 2.871 76 T HA 0.006 4.356 4.350 0.000 0.000 0.296 76 T C 0.413 175.112 174.700 -0.002 0.000 0.998 76 T CA 0.334 62.422 62.100 -0.020 0.000 1.162 76 T CB 0.613 69.483 68.868 0.003 0.000 0.947 76 T HN 0.026 nan 8.240 nan 0.000 0.536 77 E N 1.898 122.126 120.200 0.045 0.000 2.259 77 E HA 0.392 4.742 4.350 0.000 0.000 0.281 77 E C -0.585 176.000 176.600 -0.026 0.000 1.027 77 E CA -0.591 55.823 56.400 0.023 0.000 0.838 77 E CB 1.028 30.843 29.700 0.192 0.000 1.066 77 E HN 0.292 nan 8.360 nan 0.000 0.401 78 V N 4.288 124.047 119.914 -0.258 0.000 2.459 78 V HA 0.357 4.477 4.120 0.000 0.000 0.295 78 V C -0.816 175.000 176.094 -0.463 0.000 1.029 78 V CA -0.642 61.537 62.300 -0.203 0.000 0.874 78 V CB 0.152 31.918 31.823 -0.096 0.000 0.985 78 V HN 0.588 nan 8.190 nan 0.000 0.438 79 Y N 1.524 121.847 120.300 0.040 0.000 2.753 79 Y HA 0.813 5.363 4.550 0.000 0.000 0.324 79 Y C 0.521 176.430 175.900 0.014 0.000 1.147 79 Y CA -0.764 57.346 58.100 0.017 0.000 1.173 79 Y CB 2.191 40.649 38.460 -0.003 0.000 1.361 79 Y HN 0.679 nan 8.280 nan 0.000 0.545 80 S N -0.574 115.240 115.700 0.189 0.000 2.570 80 S HA 0.858 5.328 4.470 0.000 0.000 0.270 80 S C -0.537 174.112 174.600 0.082 0.000 1.149 80 S CA -0.339 57.925 58.200 0.107 0.000 0.837 80 S CB 1.620 64.863 63.200 0.073 0.000 1.124 80 S HN 1.861 nan 8.310 nan 0.000 0.465 81 G N 0.910 109.742 108.800 0.054 0.000 2.619 81 G HA2 -0.044 3.917 3.960 0.000 0.000 0.686 81 G HA3 -0.044 3.917 3.960 0.000 0.000 0.686 81 G C 0.123 175.032 174.900 0.016 0.000 1.256 81 G CA 0.131 45.250 45.100 0.032 0.000 0.826 81 G HN 1.076 nan 8.290 nan 0.000 0.619 82 E N -0.649 119.555 120.200 0.007 0.000 2.051 82 E HA -0.144 4.206 4.350 0.000 0.000 0.192 82 E C 2.498 179.086 176.600 -0.020 0.000 0.991 82 E CA 2.196 58.594 56.400 -0.003 0.000 0.799 82 E CB -0.269 29.429 29.700 -0.003 0.000 0.748 82 E HN 0.607 nan 8.360 nan 0.000 0.449 83 T N 0.965 115.504 114.554 -0.025 0.000 2.665 83 T HA -0.235 4.115 4.350 0.000 0.000 0.268 83 T C 1.891 176.545 174.700 -0.077 0.000 1.035 83 T CA 1.615 63.687 62.100 -0.047 0.000 1.151 83 T CB -0.496 68.346 68.868 -0.043 0.000 0.862 83 T HN 0.393 nan 8.240 nan 0.000 0.438 84 A N 1.627 124.402 122.820 -0.074 0.000 1.865 84 A HA 0.036 4.356 4.320 0.000 0.000 0.217 84 A C 2.705 180.220 177.584 -0.116 0.000 1.191 84 A CA 2.177 54.135 52.037 -0.132 0.000 0.623 84 A CB -1.304 17.669 19.000 -0.045 0.000 0.826 84 A HN 0.544 nan 8.150 nan 0.000 0.444 85 A N -1.058 121.731 122.820 -0.051 0.000 1.908 85 A HA -0.204 4.116 4.320 0.000 0.000 0.218 85 A C 2.331 179.884 177.584 -0.053 0.000 1.181 85 A CA 1.801 53.816 52.037 -0.036 0.000 0.627 85 A CB -1.366 17.629 19.000 -0.009 0.000 0.818 85 A HN 0.636 nan 8.150 nan 0.000 0.445 86 C N -0.371 118.895 119.300 -0.058 0.000 2.429 86 C HA -0.084 4.377 4.460 0.000 0.000 0.277 86 C C 2.687 177.624 174.990 -0.087 0.000 1.262 86 C CA 1.082 60.062 59.018 -0.062 0.000 1.733 86 C CB -1.116 26.588 27.740 -0.060 0.000 2.010 86 C HN 0.619 nan 8.230 nan 0.000 0.483 87 E N 0.845 120.971 120.200 -0.124 0.000 2.077 87 E HA -0.137 4.213 4.350 0.000 0.000 0.193 87 E C 2.092 178.590 176.600 -0.169 0.000 0.989 87 E CA 1.024 57.325 56.400 -0.165 0.000 0.800 87 E CB -0.445 29.107 29.700 -0.248 0.000 0.746 87 E HN 0.664 nan 8.360 nan 0.000 0.452 88 L N 0.525 121.648 121.223 -0.166 0.000 2.201 88 L HA -0.074 4.266 4.340 0.000 0.000 0.212 88 L C 2.428 179.269 176.870 -0.049 0.000 1.105 88 L CA 0.788 55.558 54.840 -0.117 0.000 0.775 88 L CB -0.452 41.566 42.059 -0.068 0.000 0.913 88 L HN 0.047 nan 8.230 nan 0.000 0.440 89 A N -0.284 122.507 122.820 -0.048 0.000 2.209 89 A HA 0.168 4.488 4.320 0.000 0.000 0.212 89 A C 1.984 179.549 177.584 -0.031 0.000 1.158 89 A CA 1.287 53.308 52.037 -0.028 0.000 0.742 89 A CB -0.291 18.694 19.000 -0.025 0.000 0.790 89 A HN 0.372 nan 8.150 nan 0.000 0.472 90 A N -0.950 121.841 122.820 -0.048 0.000 2.545 90 A HA 0.533 4.853 4.320 0.000 0.000 0.263 90 A C 0.441 178.002 177.584 -0.039 0.000 1.202 90 A CA -0.440 51.571 52.037 -0.045 0.000 0.959 90 A CB -0.101 18.864 19.000 -0.059 0.000 1.124 90 A HN 0.320 nan 8.150 nan 0.000 0.543 91 L N 0.698 121.900 121.223 -0.034 0.000 2.514 91 L HA -0.039 4.301 4.340 0.000 0.000 0.280 91 L C 1.193 178.067 176.870 0.007 0.000 1.223 91 L CA -0.398 54.431 54.840 -0.018 0.000 0.864 91 L CB 0.293 42.365 42.059 0.022 0.000 1.118 91 L HN 0.345 nan 8.230 nan 0.000 0.494 92 D N 1.367 121.772 120.400 0.008 0.000 2.126 92 D HA -0.201 4.439 4.640 0.000 0.000 0.190 92 D C 1.155 177.472 176.300 0.029 0.000 1.001 92 D CA 1.795 55.804 54.000 0.016 0.000 0.841 92 D CB 0.139 40.948 40.800 0.016 0.000 0.949 92 D HN 0.609 nan 8.370 nan 0.000 0.446 93 D N -0.017 120.410 120.400 0.045 0.000 2.363 93 D HA -0.004 4.637 4.640 0.000 0.000 0.226 93 D C 0.146 176.476 176.300 0.051 0.000 1.020 93 D CA 0.062 54.091 54.000 0.048 0.000 0.892 93 D CB 0.422 41.257 40.800 0.057 0.000 0.900 93 D HN 0.038 nan 8.370 nan 0.000 0.531 94 V N 1.830 121.774 119.914 0.050 0.000 2.465 94 V HA 0.066 4.186 4.120 0.000 0.000 0.279 94 V C 1.010 177.131 176.094 0.044 0.000 1.045 94 V CA -0.287 62.044 62.300 0.052 0.000 0.938 94 V CB 2.053 33.907 31.823 0.051 0.000 0.986 94 V HN -0.041 nan 8.190 nan 0.000 0.467 95 D N 2.545 122.976 120.400 0.053 0.000 2.323 95 D HA 0.040 4.680 4.640 0.000 0.000 0.218 95 D C 0.689 177.022 176.300 0.055 0.000 0.973 95 D CA 0.596 54.629 54.000 0.055 0.000 0.890 95 D CB 0.902 41.742 40.800 0.066 0.000 1.011 95 D HN 0.601 nan 8.370 nan 0.000 0.499 96 Q N 1.040 120.873 119.800 0.055 0.000 2.323 96 Q HA 0.434 4.775 4.340 0.000 0.000 0.271 96 Q C -1.854 174.156 176.000 0.017 0.000 1.048 96 Q CA -0.464 55.364 55.803 0.042 0.000 0.792 96 Q CB 2.610 31.387 28.738 0.065 0.000 1.280 96 Q HN -0.222 nan 8.270 nan 0.000 0.441 97 V N 4.350 124.266 119.914 0.003 0.000 2.409 97 V HA 0.373 4.493 4.120 0.000 0.000 0.291 97 V C -0.346 175.732 176.094 -0.026 0.000 1.020 97 V CA -0.817 61.478 62.300 -0.008 0.000 0.848 97 V CB 1.341 33.163 31.823 -0.002 0.000 0.990 97 V HN 0.893 nan 8.190 nan 0.000 0.430 98 M N 5.526 125.101 119.600 -0.042 0.000 2.135 98 M HA 0.598 5.078 4.480 0.000 0.000 0.345 98 M C 0.246 176.524 176.300 -0.036 0.000 1.340 98 M CA -0.425 54.842 55.300 -0.054 0.000 1.162 98 M CB 0.416 32.966 32.600 -0.083 0.000 1.570 98 M HN 0.727 nan 8.290 nan 0.000 0.454 99 A N 4.929 127.733 122.820 -0.027 0.000 2.807 99 A HA 0.675 4.995 4.320 0.000 0.000 0.307 99 A C 0.631 178.202 177.584 -0.022 0.000 1.532 99 A CA 0.064 52.093 52.037 -0.013 0.000 1.215 99 A CB -0.804 18.200 19.000 0.006 0.000 1.127 99 A HN 1.124 nan 8.150 nan 0.000 0.543 100 A N 2.867 125.673 122.820 -0.024 0.000 2.589 100 A HA 0.424 4.744 4.320 0.000 0.000 0.283 100 A C 0.362 177.934 177.584 -0.020 0.000 1.187 100 A CA -0.206 51.814 52.037 -0.028 0.000 0.957 100 A CB -0.110 18.868 19.000 -0.037 0.000 1.175 100 A HN 0.654 nan 8.150 nan 0.000 0.532 101 I N 2.160 122.722 120.570 -0.013 0.000 2.587 101 I HA 0.089 4.259 4.170 0.000 0.000 0.284 101 I C 0.701 176.811 176.117 -0.011 0.000 1.134 101 I CA -0.107 61.188 61.300 -0.007 0.000 1.410 101 I CB 1.087 39.087 38.000 0.001 0.000 1.392 101 I HN 0.253 nan 8.210 nan 0.000 0.545 102 V N 4.295 124.203 119.914 -0.011 0.000 3.083 102 V HA 0.918 5.038 4.120 0.000 0.000 0.306 102 V C 0.656 176.742 176.094 -0.013 0.000 1.077 102 V CA 0.143 62.434 62.300 -0.015 0.000 1.073 102 V CB 0.759 32.575 31.823 -0.012 0.000 1.081 102 V HN 1.096 nan 8.190 nan 0.000 0.474 103 G N 1.824 110.613 108.800 -0.018 0.000 2.782 103 G HA2 -0.202 3.759 3.960 0.000 0.000 0.228 103 G HA3 -0.202 3.759 3.960 0.000 0.000 0.228 103 G C 0.083 174.971 174.900 -0.020 0.000 1.372 103 G CA -0.046 45.044 45.100 -0.016 0.000 0.862 103 G HN 1.184 nan 8.290 nan 0.000 0.547 104 I N 0.967 121.528 120.570 -0.016 0.000 2.423 104 I HA -0.180 3.990 4.170 0.000 0.000 0.254 104 I C 3.110 179.229 176.117 0.004 0.000 1.151 104 I CA 1.863 63.155 61.300 -0.012 0.000 1.421 104 I CB -0.507 37.489 38.000 -0.007 0.000 1.079 104 I HN 0.757 nan 8.210 nan 0.000 0.431 105 A N 0.858 123.680 122.820 0.004 0.000 2.076 105 A HA -0.120 4.200 4.320 0.000 0.000 0.220 105 A C 2.354 179.946 177.584 0.014 0.000 1.160 105 A CA 1.709 53.751 52.037 0.010 0.000 0.653 105 A CB -1.111 17.894 19.000 0.008 0.000 0.801 105 A HN 0.485 nan 8.150 nan 0.000 0.455 106 G N -0.530 108.275 108.800 0.009 0.000 2.572 106 G HA2 0.022 3.982 3.960 0.000 0.000 0.216 106 G HA3 0.022 3.982 3.960 0.000 0.000 0.216 106 G C 1.380 176.308 174.900 0.048 0.000 1.133 106 G CA 0.599 45.708 45.100 0.015 0.000 0.791 106 G HN 0.422 nan 8.290 nan 0.000 0.538 107 L N 0.800 122.064 121.223 0.068 0.000 2.012 107 L HA -0.082 4.258 4.340 0.000 0.000 0.210 107 L C 0.046 177.029 176.870 0.188 0.000 1.073 107 L CA 1.553 56.513 54.840 0.200 0.000 0.748 107 L CB -1.720 40.474 42.059 0.225 0.000 0.891 107 L HN 0.163 nan 8.230 nan 0.000 0.431 108 P HA -0.119 nan 4.420 nan 0.000 0.216 108 P C 1.970 179.279 177.300 0.014 0.000 1.153 108 P CA 1.773 64.890 63.100 0.028 0.000 0.848 108 P CB -0.047 31.657 31.700 0.006 0.000 0.787 109 S N -1.725 113.989 115.700 0.024 0.000 2.383 109 S HA -0.118 4.352 4.470 0.000 0.000 0.227 109 S C 1.917 176.532 174.600 0.025 0.000 1.026 109 S CA 1.766 59.971 58.200 0.009 0.000 0.981 109 S CB -1.989 61.215 63.200 0.007 0.000 0.818 109 S HN 0.083 nan 8.310 nan 0.000 0.472 110 T N 2.788 117.389 114.554 0.078 0.000 2.708 110 T HA 0.064 4.414 4.350 0.000 0.000 0.266 110 T C 1.668 176.432 174.700 0.106 0.000 1.037 110 T CA 1.278 63.456 62.100 0.131 0.000 1.146 110 T CB -0.481 68.521 68.868 0.223 0.000 0.865 110 T HN 0.271 nan 8.240 nan 0.000 0.435 111 L N 0.524 121.769 121.223 0.037 0.000 2.156 111 L HA 0.032 4.372 4.340 0.000 0.000 0.208 111 L C 2.692 179.465 176.870 -0.160 0.000 1.095 111 L CA 1.192 55.890 54.840 -0.237 0.000 0.770 111 L CB -0.682 41.108 42.059 -0.449 0.000 0.914 111 L HN 0.278 nan 8.230 nan 0.000 0.439 112 A N -0.325 122.442 122.820 -0.088 0.000 1.929 112 A HA -0.072 4.248 4.320 0.000 0.000 0.216 112 A C 2.438 179.987 177.584 -0.059 0.000 1.176 112 A CA 1.335 53.326 52.037 -0.077 0.000 0.628 112 A CB -0.493 18.470 19.000 -0.061 0.000 0.816 112 A HN 0.488 nan 8.150 nan 0.000 0.444 113 A N 0.181 122.980 122.820 -0.034 0.000 1.877 113 A HA -0.082 4.238 4.320 0.000 0.000 0.216 113 A C 2.105 179.673 177.584 -0.026 0.000 1.186 113 A CA 1.484 53.509 52.037 -0.021 0.000 0.620 113 A CB -0.636 18.363 19.000 -0.003 0.000 0.822 113 A HN 0.466 nan 8.150 nan 0.000 0.443 114 I N -1.072 119.480 120.570 -0.031 0.000 2.208 114 I HA -0.287 3.883 4.170 0.000 0.000 0.245 114 I C 2.742 178.815 176.117 -0.073 0.000 1.097 114 I CA 1.574 62.847 61.300 -0.044 0.000 1.363 114 I CB -0.257 37.708 38.000 -0.059 0.000 1.051 114 I HN 0.282 nan 8.210 nan 0.000 0.413 115 R N 0.339 120.780 120.500 -0.098 0.000 2.189 115 R HA -0.020 4.321 4.340 0.000 0.000 0.223 115 R C 1.887 178.146 176.300 -0.069 0.000 1.092 115 R CA 0.991 57.032 56.100 -0.098 0.000 0.989 115 R CB -0.123 30.109 30.300 -0.113 0.000 0.876 115 R HN 0.324 nan 8.270 nan 0.000 0.457 116 A N -0.398 122.389 122.820 -0.054 0.000 2.278 116 A HA 0.250 4.571 4.320 0.000 0.000 0.212 116 A C 1.293 178.862 177.584 -0.025 0.000 1.213 116 A CA 0.590 52.604 52.037 -0.039 0.000 0.840 116 A CB -0.133 18.847 19.000 -0.034 0.000 0.866 116 A HN 0.406 nan 8.150 nan 0.000 0.489 117 G N -0.336 108.448 108.800 -0.026 0.000 2.184 117 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 117 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 117 G C 0.271 175.176 174.900 0.009 0.000 0.975 117 G CA 0.495 45.588 45.100 -0.012 0.000 0.642 117 G HN 0.453 nan 8.290 nan 0.000 0.536 118 K N 0.550 120.955 120.400 0.007 0.000 2.380 118 K HA 0.170 4.490 4.320 0.000 0.000 0.267 118 K C 0.791 177.409 176.600 0.031 0.000 0.990 118 K CA -0.303 55.995 56.287 0.019 0.000 0.946 118 K CB 0.371 32.878 32.500 0.012 0.000 0.937 118 K HN 0.532 nan 8.250 nan 0.000 0.491 119 Q N 1.429 121.254 119.800 0.041 0.000 2.244 119 Q HA 0.071 4.411 4.340 0.000 0.000 0.278 119 Q C -0.946 175.065 176.000 0.018 0.000 1.093 119 Q CA -0.002 55.826 55.803 0.041 0.000 0.916 119 Q CB 0.428 29.201 28.738 0.058 0.000 1.159 119 Q HN 0.198 nan 8.270 nan 0.000 0.384 120 V N 5.652 125.570 119.914 0.007 0.000 2.417 120 V HA 0.269 4.389 4.120 0.000 0.000 0.291 120 V C -0.614 175.459 176.094 -0.034 0.000 1.024 120 V CA -0.865 61.432 62.300 -0.005 0.000 0.861 120 V CB 1.518 33.348 31.823 0.012 0.000 0.985 120 V HN 0.618 nan 8.190 nan 0.000 0.436 121 L N 5.700 126.896 121.223 -0.045 0.000 2.255 121 L HA 0.432 4.773 4.340 0.000 0.000 0.289 121 L C -0.316 176.522 176.870 -0.054 0.000 1.046 121 L CA -0.202 54.596 54.840 -0.070 0.000 0.816 121 L CB 1.076 43.088 42.059 -0.079 0.000 1.197 121 L HN 0.493 nan 8.230 nan 0.000 0.427 122 L N 3.938 125.127 121.223 -0.055 0.000 2.283 122 L HA 0.521 4.862 4.340 0.000 0.000 0.287 122 L C 0.796 177.646 176.870 -0.033 0.000 1.073 122 L CA 0.432 55.249 54.840 -0.039 0.000 0.822 122 L CB 0.763 42.797 42.059 -0.041 0.000 1.186 122 L HN 0.729 nan 8.230 nan 0.000 0.436 123 A N 3.969 126.768 122.820 -0.035 0.000 2.358 123 A HA 0.183 4.503 4.320 0.000 0.000 0.223 123 A C 0.759 178.321 177.584 -0.037 0.000 1.218 123 A CA -0.203 51.813 52.037 -0.036 0.000 0.942 123 A CB -0.146 18.829 19.000 -0.041 0.000 1.005 123 A HN 0.679 nan 8.150 nan 0.000 0.514 124 N N 1.271 119.945 118.700 -0.044 0.000 2.430 124 N HA 0.079 4.819 4.740 0.000 0.000 0.265 124 N C 0.405 175.866 175.510 -0.080 0.000 1.100 124 N CA -0.017 52.998 53.050 -0.059 0.000 0.961 124 N CB 0.796 39.244 38.487 -0.065 0.000 1.075 124 N HN 0.391 nan 8.380 nan 0.000 0.478 125 K N 2.806 123.167 120.400 -0.065 0.000 2.284 125 K HA 0.015 4.335 4.320 0.000 0.000 0.198 125 K C 0.795 177.338 176.600 -0.095 0.000 1.048 125 K CA 0.597 56.851 56.287 -0.054 0.000 0.987 125 K CB 0.292 32.782 32.500 -0.016 0.000 0.800 125 K HN 0.433 nan 8.250 nan 0.000 0.486 126 E N 1.679 121.812 120.200 -0.113 0.000 2.204 126 E HA -0.052 4.299 4.350 0.000 0.000 0.194 126 E C 1.833 178.279 176.600 -0.257 0.000 0.989 126 E CA 0.845 57.166 56.400 -0.131 0.000 0.824 126 E CB -0.049 29.596 29.700 -0.091 0.000 0.756 126 E HN 0.150 nan 8.360 nan 0.000 0.477 127 S N 0.222 115.674 115.700 -0.414 0.000 2.374 127 S HA -0.158 4.312 4.470 0.000 0.000 0.227 127 S C 1.486 175.591 174.600 -0.826 0.000 1.037 127 S CA 0.964 58.606 58.200 -0.929 0.000 1.024 127 S CB -0.083 62.397 63.200 -1.200 0.000 0.861 127 S HN 0.130 nan 8.310 nan 0.000 0.456 128 L N 0.476 121.416 121.223 -0.472 0.000 2.357 128 L HA 0.352 4.692 4.340 0.000 0.000 0.211 128 L C 1.831 178.588 176.870 -0.187 0.000 1.075 128 L CA 0.797 55.434 54.840 -0.339 0.000 0.830 128 L CB -0.809 41.161 42.059 -0.147 0.000 0.996 128 L HN 0.258 nan 8.230 nan 0.000 0.467 129 I N -0.433 120.084 120.570 -0.087 0.000 2.335 129 I HA -0.304 3.866 4.170 0.000 0.000 0.251 129 I C 2.108 178.205 176.117 -0.033 0.000 1.129 129 I CA 1.912 63.214 61.300 0.003 0.000 1.402 129 I CB -0.340 37.664 38.000 0.007 0.000 1.069 129 I HN 0.426 nan 8.210 nan 0.000 0.424 130 T N -3.313 111.164 114.554 -0.128 0.000 2.987 130 T HA 0.063 4.413 4.350 0.000 0.000 0.248 130 T C 0.821 175.439 174.700 -0.137 0.000 0.997 130 T CA 0.326 62.369 62.100 -0.095 0.000 1.013 130 T CB 0.020 68.844 68.868 -0.074 0.000 1.077 130 T HN 0.396 nan 8.240 nan 0.000 0.483 131 C N 1.367 120.531 119.300 -0.227 0.000 3.421 131 C HA 0.864 5.324 4.460 0.000 0.000 0.194 131 C C 1.978 176.761 174.990 -0.346 0.000 1.418 131 C CA -1.023 57.872 59.018 -0.204 0.000 1.226 131 C CB -0.532 27.204 27.740 -0.006 0.000 1.875 131 C HN 0.446 nan 8.230 nan 0.000 0.561 132 G N 1.860 110.141 108.800 -0.864 0.000 2.446 132 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 132 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 132 G C 1.661 175.847 174.900 -1.190 0.000 1.168 132 G CA 1.229 45.478 45.100 -1.418 0.000 0.771 132 G HN 0.682 nan 8.290 nan 0.000 0.551 133 K N -0.212 119.426 120.400 -1.270 0.000 2.057 133 K HA -0.042 4.279 4.320 0.000 0.000 0.207 133 K C 2.458 178.939 176.600 -0.199 0.000 1.049 133 K CA 1.194 57.156 56.287 -0.541 0.000 0.931 133 K CB -0.240 32.141 32.500 -0.197 0.000 0.714 133 K HN 0.297 nan 8.250 nan 0.000 0.440 134 L N 0.668 121.795 121.223 -0.160 0.000 2.027 134 L HA -0.079 4.261 4.340 0.000 0.000 0.206 134 L C 1.965 178.766 176.870 -0.115 0.000 1.074 134 L CA 1.602 56.380 54.840 -0.102 0.000 0.745 134 L CB -0.637 41.371 42.059 -0.086 0.000 0.898 134 L HN 0.104 nan 8.230 nan 0.000 0.433 135 F N -1.031 118.798 119.950 -0.201 0.000 2.102 135 F HA -0.270 4.257 4.527 0.000 0.000 0.298 135 F C 2.326 178.066 175.800 -0.099 0.000 1.105 135 F CA 1.449 59.360 58.000 -0.148 0.000 1.239 135 F CB -0.360 38.541 39.000 -0.166 0.000 0.991 135 F HN 0.096 nan 8.300 nan 0.000 0.474 136 M N -0.582 119.071 119.600 0.090 0.000 2.254 136 M HA -0.119 4.361 4.480 0.000 0.000 0.265 136 M C 1.467 177.804 176.300 0.061 0.000 1.066 136 M CA 1.184 56.552 55.300 0.114 0.000 1.123 136 M CB -1.131 31.600 32.600 0.219 0.000 1.388 136 M HN 0.037 nan 8.290 nan 0.000 0.425 137 D N 0.732 121.145 120.400 0.021 0.000 2.117 137 D HA -0.136 4.505 4.640 0.000 0.000 0.197 137 D C 2.039 178.296 176.300 -0.072 0.000 0.987 137 D CA 0.987 54.977 54.000 -0.017 0.000 0.829 137 D CB -0.072 40.715 40.800 -0.022 0.000 0.961 137 D HN 0.305 nan 8.370 nan 0.000 0.460 138 E N 0.436 120.573 120.200 -0.105 0.000 2.077 138 E HA -0.093 4.257 4.350 0.000 0.000 0.193 138 E C 2.451 178.976 176.600 -0.125 0.000 0.989 138 E CA 0.264 56.579 56.400 -0.141 0.000 0.800 138 E CB -0.317 29.251 29.700 -0.220 0.000 0.746 138 E HN 0.158 nan 8.360 nan 0.000 0.452 139 V N 1.817 121.679 119.914 -0.086 0.000 2.252 139 V HA -0.320 3.800 4.120 0.000 0.000 0.249 139 V C 2.590 178.523 176.094 -0.269 0.000 1.056 139 V CA 2.377 64.626 62.300 -0.085 0.000 1.022 139 V CB -0.531 31.316 31.823 0.040 0.000 0.641 139 V HN 0.243 nan 8.190 nan 0.000 0.445 140 K N -0.165 120.048 120.400 -0.313 0.000 2.057 140 K HA -0.204 4.117 4.320 0.000 0.000 0.207 140 K C 2.362 178.742 176.600 -0.368 0.000 1.049 140 K CA 1.575 57.531 56.287 -0.552 0.000 0.931 140 K CB -0.222 32.120 32.500 -0.264 0.000 0.714 140 K HN 0.276 nan 8.250 nan 0.000 0.440 141 R N 0.145 120.519 120.500 -0.210 0.000 2.094 141 R HA -0.129 4.211 4.340 0.000 0.000 0.239 141 R C 2.471 178.684 176.300 -0.145 0.000 1.137 141 R CA 2.200 58.211 56.100 -0.148 0.000 0.943 141 R CB -0.317 29.916 30.300 -0.112 0.000 0.850 141 R HN 0.434 nan 8.270 nan 0.000 0.433 142 S N -0.667 114.946 115.700 -0.145 0.000 2.496 142 S HA 0.048 4.518 4.470 0.000 0.000 0.224 142 S C 0.670 175.206 174.600 -0.107 0.000 0.996 142 S CA 0.277 58.413 58.200 -0.107 0.000 0.927 142 S CB 0.369 63.518 63.200 -0.085 0.000 0.774 142 S HN 0.253 nan 8.310 nan 0.000 0.524 143 R N 0.257 120.640 120.500 -0.195 0.000 3.951 143 R HA -0.084 4.256 4.340 0.000 0.000 0.352 143 R C 0.298 176.595 176.300 -0.004 0.000 1.178 143 R CA 0.657 56.665 56.100 -0.154 0.000 0.949 143 R CB -2.743 27.535 30.300 -0.037 0.000 1.452 143 R HN 0.763 nan 8.270 nan 0.000 0.540 144 A N 0.524 123.331 122.820 -0.022 0.000 2.507 144 A HA 0.298 4.618 4.320 0.000 0.000 0.235 144 A C 0.108 177.757 177.584 0.108 0.000 1.070 144 A CA 0.288 52.346 52.037 0.034 0.000 0.768 144 A CB 0.184 19.190 19.000 0.009 0.000 1.011 144 A HN 0.247 nan 8.150 nan 0.000 0.502 145 Q N 0.925 120.785 119.800 0.100 0.000 2.372 145 Q HA 0.558 4.898 4.340 0.000 0.000 0.259 145 Q C -0.907 175.130 176.000 0.062 0.000 0.993 145 Q CA 0.147 56.022 55.803 0.119 0.000 0.854 145 Q CB 1.344 30.155 28.738 0.122 0.000 1.231 145 Q HN 0.594 nan 8.270 nan 0.000 0.462 146 L N 3.607 124.867 121.223 0.061 0.000 2.326 146 L HA 0.488 4.828 4.340 0.000 0.000 0.278 146 L C -0.727 176.084 176.870 -0.099 0.000 1.092 146 L CA -0.735 54.100 54.840 -0.010 0.000 0.810 146 L CB 0.590 42.644 42.059 -0.008 0.000 1.153 146 L HN 0.484 nan 8.230 nan 0.000 0.439 147 L N 5.264 126.376 121.223 -0.185 0.000 2.441 147 L HA 0.448 4.788 4.340 0.000 0.000 0.270 147 L C -2.326 174.388 176.870 -0.260 0.000 0.973 147 L CA -1.400 53.203 54.840 -0.395 0.000 0.842 147 L CB 1.789 43.538 42.059 -0.517 0.000 1.239 147 L HN 0.344 nan 8.230 nan 0.000 0.406 148 P HA 0.162 nan 4.420 nan 0.000 0.271 148 P C 0.411 177.684 177.300 -0.045 0.000 1.216 148 P CA -0.190 62.883 63.100 -0.045 0.000 0.771 148 P CB 1.266 33.039 31.700 0.121 0.000 0.864 149 I N -1.220 119.336 120.570 -0.022 0.000 4.070 149 I HA 0.322 4.492 4.170 0.000 0.000 0.328 149 I C 0.442 176.546 176.117 -0.022 0.000 1.298 149 I CA -0.017 61.268 61.300 -0.025 0.000 1.173 149 I CB -0.393 37.580 38.000 -0.044 0.000 1.051 149 I HN 0.031 nan 8.210 nan 0.000 0.409 150 D N 1.209 121.597 120.400 -0.021 0.000 2.372 150 D HA 0.089 4.729 4.640 0.000 0.000 0.243 150 D C 1.697 177.961 176.300 -0.061 0.000 1.121 150 D CA 0.740 54.696 54.000 -0.073 0.000 0.898 150 D CB 1.388 42.096 40.800 -0.153 0.000 1.202 150 D HN 0.235 nan 8.370 nan 0.000 0.428 151 S N 2.559 118.201 115.700 -0.097 0.000 2.365 151 S HA -0.282 4.189 4.470 0.000 0.000 0.225 151 S C 1.521 176.105 174.600 -0.027 0.000 1.039 151 S CA 1.519 59.651 58.200 -0.114 0.000 1.033 151 S CB -0.405 62.645 63.200 -0.251 0.000 0.887 151 S HN 0.591 nan 8.310 nan 0.000 0.447 152 E N 0.744 120.934 120.200 -0.017 0.000 2.047 152 E HA -0.057 4.293 4.350 0.000 0.000 0.191 152 E C 2.068 178.800 176.600 0.220 0.000 0.987 152 E CA 1.680 58.132 56.400 0.086 0.000 0.799 152 E CB -0.473 29.261 29.700 0.055 0.000 0.752 152 E HN 0.807 nan 8.360 nan 0.000 0.449 153 H N -0.258 118.906 119.070 0.155 0.000 2.421 153 H HA -0.047 4.509 4.556 0.000 0.000 0.298 153 H C 2.027 177.537 175.328 0.303 0.000 1.087 153 H CA 0.764 56.993 56.048 0.302 0.000 1.330 153 H CB 0.127 30.037 29.762 0.247 0.000 1.388 153 H HN 0.131 nan 8.280 nan 0.000 0.526 154 N N 1.007 119.875 118.700 0.279 0.000 2.270 154 N HA -0.099 4.641 4.740 0.000 0.000 0.181 154 N C 1.994 177.602 175.510 0.164 0.000 1.016 154 N CA 0.901 54.058 53.050 0.179 0.000 0.870 154 N CB 0.095 38.618 38.487 0.058 0.000 0.979 154 N HN 0.309 nan 8.380 nan 0.000 0.431 155 A N 1.370 124.276 122.820 0.142 0.000 1.897 155 A HA -0.006 4.314 4.320 0.000 0.000 0.215 155 A C 2.310 179.944 177.584 0.083 0.000 1.181 155 A CA 0.639 52.747 52.037 0.118 0.000 0.620 155 A CB -0.564 18.534 19.000 0.163 0.000 0.821 155 A HN 0.298 nan 8.150 nan 0.000 0.443 156 I N -1.576 119.025 120.570 0.052 0.000 2.163 156 I HA -0.282 3.888 4.170 0.000 0.000 0.243 156 I C 2.365 178.435 176.117 -0.077 0.000 1.085 156 I CA 1.868 63.078 61.300 -0.150 0.000 1.347 156 I CB -0.403 37.298 38.000 -0.499 0.000 1.044 156 I HN 0.476 nan 8.210 nan 0.000 0.408 157 F N 1.583 121.540 119.950 0.013 0.000 2.095 157 F HA -0.303 4.224 4.527 0.000 0.000 0.298 157 F C 2.614 178.458 175.800 0.073 0.000 1.104 157 F CA 1.835 59.912 58.000 0.128 0.000 1.232 157 F CB -0.274 38.856 39.000 0.217 0.000 0.987 157 F HN 0.054 nan 8.300 nan 0.000 0.475 158 Q N -0.657 119.276 119.800 0.221 0.000 2.297 158 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 158 Q C 1.822 177.841 176.000 0.031 0.000 0.962 158 Q CA 1.264 57.138 55.803 0.118 0.000 0.879 158 Q CB -0.069 28.701 28.738 0.055 0.000 0.947 158 Q HN 0.316 nan 8.270 nan 0.000 0.462 159 S N 0.108 115.810 115.700 0.004 0.000 2.605 159 S HA 0.176 4.646 4.470 0.000 0.000 0.217 159 S C 0.355 174.970 174.600 0.025 0.000 0.958 159 S CA 0.033 58.242 58.200 0.016 0.000 0.919 159 S CB 0.231 63.430 63.200 -0.002 0.000 0.780 159 S HN 0.164 nan 8.310 nan 0.000 0.507 160 L N 2.511 123.695 121.223 -0.065 0.000 2.334 160 L HA 0.477 4.817 4.340 0.000 0.000 0.270 160 L C -2.253 174.596 176.870 -0.036 0.000 1.018 160 L CA -2.699 52.101 54.840 -0.066 0.000 0.811 160 L CB 0.914 42.858 42.059 -0.193 0.000 1.271 160 L HN -0.084 nan 8.230 nan 0.000 0.443 161 P HA -0.014 nan 4.420 nan 0.000 0.272 161 P C 0.078 177.347 177.300 -0.052 0.000 1.223 161 P CA -0.164 62.943 63.100 0.011 0.000 0.784 161 P CB 0.820 32.553 31.700 0.055 0.000 0.923 162 E N 2.701 122.888 120.200 -0.022 0.000 2.097 162 E HA -0.268 4.082 4.350 0.000 0.000 0.196 162 E C 2.032 178.629 176.600 -0.005 0.000 1.000 162 E CA 1.184 57.587 56.400 0.005 0.000 0.804 162 E CB -0.219 29.506 29.700 0.042 0.000 0.740 162 E HN 0.281 nan 8.360 nan 0.000 0.454 163 R N -0.025 120.469 120.500 -0.010 0.000 2.134 163 R HA -0.191 4.149 4.340 0.000 0.000 0.248 163 R C 2.353 178.620 176.300 -0.054 0.000 1.143 163 R CA 2.256 58.345 56.100 -0.019 0.000 0.957 163 R CB -0.297 29.995 30.300 -0.013 0.000 0.867 163 R HN 0.356 nan 8.270 nan 0.000 0.441 164 I N -0.193 120.334 120.570 -0.071 0.000 2.480 164 I HA -0.200 3.970 4.170 0.000 0.000 0.251 164 I C 2.219 178.270 176.117 -0.110 0.000 1.124 164 I CA 0.907 62.149 61.300 -0.097 0.000 1.444 164 I CB -0.156 37.796 38.000 -0.080 0.000 1.098 164 I HN 0.252 nan 8.210 nan 0.000 0.428 165 Q N 0.538 120.231 119.800 -0.178 0.000 2.181 165 Q HA -0.169 4.171 4.340 0.000 0.000 0.205 165 Q C 1.823 177.837 176.000 0.022 0.000 0.980 165 Q CA 1.252 56.876 55.803 -0.298 0.000 0.862 165 Q CB -0.073 28.302 28.738 -0.605 0.000 0.905 165 Q HN 0.441 nan 8.270 nan 0.000 0.429 166 R N -0.236 120.283 120.500 0.032 0.000 2.334 166 R HA 0.101 4.442 4.340 0.000 0.000 0.216 166 R C 0.353 176.657 176.300 0.006 0.000 0.905 166 R CA 0.155 56.313 56.100 0.098 0.000 1.064 166 R CB 0.637 31.015 30.300 0.130 0.000 1.046 166 R HN 0.161 nan 8.270 nan 0.000 0.508 167 Q N 0.876 120.585 119.800 -0.152 0.000 2.333 167 Q HA 0.146 4.486 4.340 0.000 0.000 0.365 167 Q C -1.197 174.398 176.000 -0.675 0.000 0.882 167 Q CA -0.462 54.998 55.803 -0.570 0.000 1.124 167 Q CB 1.061 29.457 28.738 -0.570 0.000 1.345 167 Q HN 0.031 nan 8.270 nan 0.000 0.409 168 L N 0.807 121.913 121.223 -0.195 0.000 2.615 168 L HA 0.084 4.424 4.340 0.000 0.000 0.271 168 L C 1.243 178.115 176.870 0.002 0.000 1.183 168 L CA 2.032 56.855 54.840 -0.028 0.000 0.933 168 L CB 0.040 42.165 42.059 0.110 0.000 1.199 168 L HN 0.625 nan 8.230 nan 0.000 0.487 169 G N 3.932 112.722 108.800 -0.017 0.000 2.168 169 G HA2 -0.363 3.598 3.960 0.000 0.000 0.263 169 G HA3 -0.363 3.598 3.960 0.000 0.000 0.263 169 G C 0.334 175.346 174.900 0.187 0.000 0.977 169 G CA 0.877 46.016 45.100 0.064 0.000 0.659 169 G HN 1.055 nan 8.290 nan 0.000 0.533 170 Y N -0.255 120.074 120.300 0.049 0.000 2.675 170 Y HA 0.657 5.208 4.550 0.000 0.000 0.248 170 Y C 0.718 176.644 175.900 0.043 0.000 1.161 170 Y CA -0.125 58.004 58.100 0.049 0.000 1.203 170 Y CB -0.269 38.219 38.460 0.046 0.000 1.262 170 Y HN 0.537 nan 8.280 nan 0.000 0.544 171 S N 0.074 115.679 115.700 -0.159 0.000 2.664 171 S HA 0.560 5.030 4.470 0.000 0.000 0.304 171 S C -0.235 174.344 174.600 -0.035 0.000 1.099 171 S CA -0.686 57.449 58.200 -0.108 0.000 1.003 171 S CB 1.716 64.801 63.200 -0.192 0.000 1.092 171 S HN 0.334 nan 8.310 nan 0.000 0.525 172 S N 0.964 116.655 115.700 -0.014 0.000 2.465 172 S HA 0.307 4.778 4.470 0.000 0.000 0.279 172 S C 1.055 175.645 174.600 -0.016 0.000 1.201 172 S CA -0.903 57.296 58.200 -0.001 0.000 1.053 172 S CB -0.508 62.700 63.200 0.015 0.000 0.953 172 S HN 0.670 nan 8.310 nan 0.000 0.488 173 L N 4.290 125.497 121.223 -0.026 0.000 2.013 173 L HA -0.147 4.193 4.340 0.000 0.000 0.212 173 L C 2.631 179.478 176.870 -0.039 0.000 1.073 173 L CA 1.860 56.665 54.840 -0.058 0.000 0.753 173 L CB -0.698 41.315 42.059 -0.077 0.000 0.890 173 L HN 0.731 nan 8.230 nan 0.000 0.432 174 N N -0.266 118.447 118.700 0.021 0.000 2.142 174 N HA -0.195 4.545 4.740 0.000 0.000 0.186 174 N C 1.804 177.419 175.510 0.175 0.000 1.023 174 N CA 1.129 54.254 53.050 0.126 0.000 0.852 174 N CB 0.073 38.617 38.487 0.095 0.000 0.998 174 N HN 0.179 nan 8.380 nan 0.000 0.424 175 E N -0.023 120.227 120.200 0.082 0.000 2.204 175 E HA -0.059 4.292 4.350 0.000 0.000 0.194 175 E C 0.444 177.083 176.600 0.066 0.000 0.989 175 E CA 0.627 57.071 56.400 0.072 0.000 0.824 175 E CB -0.221 29.503 29.700 0.040 0.000 0.756 175 E HN 0.497 nan 8.360 nan 0.000 0.477 176 N N -0.262 118.456 118.700 0.031 0.000 2.313 176 N HA 0.039 4.779 4.740 0.000 0.000 0.207 176 N C 0.870 176.373 175.510 -0.011 0.000 1.141 176 N CA 0.728 53.785 53.050 0.010 0.000 0.830 176 N CB 1.246 39.726 38.487 -0.012 0.000 1.008 176 N HN 0.248 nan 8.380 nan 0.000 0.481 177 G N -0.281 108.485 108.800 -0.057 0.000 2.176 177 G HA2 -0.258 3.702 3.960 0.000 0.000 0.232 177 G HA3 -0.258 3.702 3.960 0.000 0.000 0.232 177 G C 0.011 174.450 174.900 -0.769 0.000 0.986 177 G CA -0.144 44.790 45.100 -0.278 0.000 0.643 177 G HN 0.185 nan 8.290 nan 0.000 0.522 178 V N 1.514 121.088 119.914 -0.566 0.000 2.461 178 V HA 0.585 4.705 4.120 0.000 0.000 0.275 178 V C 1.443 177.286 176.094 -0.418 0.000 1.047 178 V CA 0.922 62.856 62.300 -0.611 0.000 0.955 178 V CB 1.464 33.011 31.823 -0.459 0.000 0.988 178 V HN 0.451 nan 8.190 nan 0.000 0.471 179 S N 4.611 120.109 115.700 -0.337 0.000 2.460 179 S HA 0.246 4.716 4.470 0.000 0.000 0.226 179 S C 0.743 175.294 174.600 -0.081 0.000 1.057 179 S CA 0.207 58.387 58.200 -0.033 0.000 0.948 179 S CB 0.165 63.406 63.200 0.068 0.000 0.822 179 S HN 0.777 nan 8.310 nan 0.000 0.512 180 R N -0.188 120.212 120.500 -0.167 0.000 2.644 180 R HA 0.421 4.762 4.340 0.000 0.000 0.257 180 R C -2.039 174.143 176.300 -0.197 0.000 1.082 180 R CA -0.525 55.490 56.100 -0.142 0.000 0.927 180 R CB 0.765 31.015 30.300 -0.083 0.000 1.258 180 R HN 0.302 nan 8.270 nan 0.000 0.459 181 I N 4.937 125.392 120.570 -0.192 0.000 2.396 181 I HA 0.312 4.482 4.170 0.000 0.000 0.292 181 I C 0.040 176.074 176.117 -0.138 0.000 0.999 181 I CA -0.657 60.508 61.300 -0.225 0.000 1.310 181 I CB 1.440 39.267 38.000 -0.289 0.000 1.404 181 I HN 0.482 nan 8.210 nan 0.000 0.496 182 I N 7.174 127.672 120.570 -0.121 0.000 2.371 182 I HA 0.179 4.349 4.170 0.000 0.000 0.282 182 I C -0.537 175.572 176.117 -0.015 0.000 1.031 182 I CA -0.644 60.622 61.300 -0.057 0.000 1.180 182 I CB 1.297 39.259 38.000 -0.064 0.000 1.336 182 I HN 0.330 nan 8.210 nan 0.000 0.467 183 L N 8.002 129.242 121.223 0.029 0.000 2.313 183 L HA 0.427 4.767 4.340 0.000 0.000 0.282 183 L C 0.500 177.430 176.870 0.099 0.000 1.092 183 L CA 0.523 55.411 54.840 0.080 0.000 0.831 183 L CB 0.919 43.054 42.059 0.126 0.000 1.159 183 L HN 0.653 nan 8.230 nan 0.000 0.442 184 T N 1.875 116.497 114.554 0.113 0.000 2.945 184 T HA 0.981 5.331 4.350 0.000 0.000 0.286 184 T C 0.002 174.776 174.700 0.123 0.000 1.025 184 T CA -0.258 61.926 62.100 0.140 0.000 1.039 184 T CB 1.790 70.775 68.868 0.194 0.000 1.068 184 T HN 0.932 nan 8.240 nan 0.000 0.497 185 G N -0.357 108.507 108.800 0.107 0.000 2.608 185 G HA2 0.460 4.420 3.960 0.000 0.000 0.291 185 G HA3 0.460 4.420 3.960 0.000 0.000 0.291 185 G C 0.488 175.403 174.900 0.025 0.000 1.425 185 G CA -0.139 44.997 45.100 0.060 0.000 0.787 185 G HN 1.000 nan 8.290 nan 0.000 0.484 186 S N -1.468 114.222 115.700 -0.016 0.000 2.428 186 S HA 0.308 4.778 4.470 0.000 0.000 0.230 186 S C 2.006 176.587 174.600 -0.031 0.000 1.014 186 S CA 1.397 59.568 58.200 -0.048 0.000 0.957 186 S CB -0.059 63.102 63.200 -0.065 0.000 0.784 186 S HN 2.739 nan 8.310 nan 0.000 0.499 187 G N 0.517 109.284 108.800 -0.055 0.000 2.176 187 G HA2 0.226 4.186 3.960 0.000 0.000 0.253 187 G HA3 0.226 4.186 3.960 0.000 0.000 0.253 187 G C 1.093 176.054 174.900 0.103 0.000 0.979 187 G CA 0.209 45.282 45.100 -0.046 0.000 0.641 187 G HN 1.913 nan 8.290 nan 0.000 0.530 188 G N -0.480 108.330 108.800 0.017 0.000 2.796 188 G HA2 0.191 4.151 3.960 0.000 0.000 0.571 188 G HA3 0.191 4.151 3.960 0.000 0.000 0.571 188 G C -0.756 174.067 174.900 -0.128 0.000 1.370 188 G CA 0.290 45.367 45.100 -0.039 0.000 0.856 188 G HN 0.865 nan 8.290 nan 0.000 0.538 189 P HA 0.106 nan 4.420 nan 0.000 0.230 189 P C 0.781 177.828 177.300 -0.422 0.000 1.158 189 P CA 1.077 63.871 63.100 -0.509 0.000 0.769 189 P CB -0.041 31.149 31.700 -0.851 0.000 0.807 190 F N -0.557 119.396 119.950 0.005 0.000 2.684 190 F HA 0.378 4.905 4.527 0.000 0.000 0.298 190 F C 2.187 178.073 175.800 0.145 0.000 1.120 190 F CA -1.056 56.918 58.000 -0.043 0.000 1.332 190 F CB -0.722 38.070 39.000 -0.345 0.000 0.986 190 F HN -0.197 nan 8.300 nan 0.000 0.524 191 R N 1.157 121.830 120.500 0.288 0.000 2.127 191 R HA -0.124 4.216 4.340 0.000 0.000 0.238 191 R C 0.755 177.193 176.300 0.230 0.000 1.134 191 R CA 1.768 58.056 56.100 0.314 0.000 0.975 191 R CB 0.061 30.500 30.300 0.232 0.000 0.865 191 R HN 0.350 nan 8.270 nan 0.000 0.447 192 E N -0.691 119.623 120.200 0.189 0.000 2.583 192 E HA 0.095 4.445 4.350 0.000 0.000 0.213 192 E C -0.672 176.025 176.600 0.162 0.000 0.989 192 E CA -0.193 56.295 56.400 0.147 0.000 0.991 192 E CB 1.283 31.041 29.700 0.096 0.000 1.040 192 E HN 0.117 nan 8.360 nan 0.000 0.481 193 T N 3.429 118.123 114.554 0.233 0.000 2.916 193 T HA 0.119 4.469 4.350 0.000 0.000 0.303 193 T C -2.346 172.516 174.700 0.270 0.000 1.025 193 T CA -1.146 61.085 62.100 0.218 0.000 1.142 193 T CB 0.595 69.548 68.868 0.142 0.000 0.947 193 T HN -0.096 nan 8.240 nan 0.000 0.544 194 P HA 0.050 nan 4.420 nan 0.000 0.265 194 P C 0.740 178.144 177.300 0.173 0.000 1.193 194 P CA -0.375 62.794 63.100 0.116 0.000 0.765 194 P CB 0.403 32.146 31.700 0.071 0.000 0.823 195 L N 3.215 124.450 121.223 0.020 0.000 2.127 195 L HA -0.172 4.168 4.340 0.000 0.000 0.211 195 L C 2.139 179.019 176.870 0.017 0.000 1.089 195 L CA 2.099 56.839 54.840 -0.167 0.000 0.757 195 L CB -1.873 40.019 42.059 -0.279 0.000 0.899 195 L HN 0.393 nan 8.230 nan 0.000 0.434 196 S N -1.806 113.918 115.700 0.040 0.000 2.474 196 S HA -0.186 4.284 4.470 0.000 0.000 0.235 196 S C 1.614 176.268 174.600 0.089 0.000 0.997 196 S CA 0.637 58.864 58.200 0.046 0.000 0.949 196 S CB -0.369 62.845 63.200 0.024 0.000 0.766 196 S HN 0.587 nan 8.310 nan 0.000 0.517 197 Q N -0.741 119.145 119.800 0.143 0.000 2.360 197 Q HA 0.260 4.600 4.340 0.000 0.000 0.202 197 Q C 0.772 176.803 176.000 0.051 0.000 0.915 197 Q CA 0.066 55.910 55.803 0.069 0.000 0.943 197 Q CB -0.133 28.609 28.738 0.006 0.000 1.064 197 Q HN 0.535 nan 8.270 nan 0.000 0.511 198 F N 0.785 120.679 119.950 -0.092 0.000 2.146 198 F HA -0.184 4.343 4.527 0.000 0.000 0.298 198 F C 2.650 178.468 175.800 0.030 0.000 1.096 198 F CA 1.485 59.449 58.000 -0.060 0.000 1.275 198 F CB -0.549 38.461 39.000 0.015 0.000 1.008 198 F HN 0.083 nan 8.300 nan 0.000 0.480 199 S N -0.932 114.890 115.700 0.203 0.000 2.440 199 S HA -0.176 4.294 4.470 0.000 0.000 0.238 199 S C 1.288 175.945 174.600 0.095 0.000 1.010 199 S CA 1.618 59.899 58.200 0.135 0.000 0.972 199 S CB -0.499 62.754 63.200 0.087 0.000 0.774 199 S HN 0.407 nan 8.310 nan 0.000 0.501 200 D N 0.868 121.288 120.400 0.034 0.000 2.349 200 D HA 0.226 4.866 4.640 0.000 0.000 0.214 200 D C -0.061 176.209 176.300 -0.051 0.000 1.063 200 D CA -0.004 53.997 54.000 0.002 0.000 0.847 200 D CB 0.423 41.215 40.800 -0.014 0.000 0.933 200 D HN 0.254 nan 8.370 nan 0.000 0.513 201 V N 2.420 122.239 119.914 -0.159 0.000 2.617 201 V HA 0.013 4.133 4.120 0.000 0.000 0.304 201 V C 1.138 177.249 176.094 0.028 0.000 1.040 201 V CA 0.481 62.576 62.300 -0.342 0.000 1.149 201 V CB 0.855 32.037 31.823 -1.070 0.000 0.914 201 V HN 0.243 nan 8.190 nan 0.000 0.487 202 T N 3.354 117.935 114.554 0.045 0.000 2.948 202 T HA 0.474 4.825 4.350 0.000 0.000 0.285 202 T C -1.929 172.841 174.700 0.117 0.000 1.019 202 T CA -2.068 60.082 62.100 0.083 0.000 1.013 202 T CB 1.943 70.804 68.868 -0.013 0.000 1.117 202 T HN 0.354 nan 8.240 nan 0.000 0.533 203 P HA -0.016 nan 4.420 nan 0.000 0.216 203 P C 0.929 178.221 177.300 -0.013 0.000 1.153 203 P CA 0.935 63.897 63.100 -0.231 0.000 0.848 203 P CB -0.013 31.437 31.700 -0.416 0.000 0.787 204 D N -1.063 119.318 120.400 -0.033 0.000 2.144 204 D HA -0.176 4.464 4.640 0.000 0.000 0.199 204 D C 2.041 178.357 176.300 0.028 0.000 0.984 204 D CA 0.983 54.979 54.000 -0.005 0.000 0.834 204 D CB -0.543 40.246 40.800 -0.019 0.000 0.955 204 D HN 0.259 nan 8.370 nan 0.000 0.465 205 Q N 0.145 119.975 119.800 0.050 0.000 2.084 205 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 205 Q C 1.896 178.000 176.000 0.173 0.000 0.978 205 Q CA 1.528 57.388 55.803 0.095 0.000 0.844 205 Q CB -0.037 28.743 28.738 0.069 0.000 0.898 205 Q HN 0.200 nan 8.270 nan 0.000 0.426 206 A N -0.638 122.316 122.820 0.223 0.000 2.066 206 A HA -0.096 4.224 4.320 0.000 0.000 0.218 206 A C 1.987 179.597 177.584 0.044 0.000 1.157 206 A CA 1.032 53.175 52.037 0.177 0.000 0.670 206 A CB -0.354 18.825 19.000 0.299 0.000 0.804 206 A HN 0.579 nan 8.150 nan 0.000 0.453 207 C N -1.271 118.064 119.300 0.060 0.000 2.780 207 C HA 0.573 5.033 4.460 0.000 0.000 0.267 207 C C 1.786 176.774 174.990 -0.003 0.000 1.266 207 C CA -0.461 58.576 59.018 0.031 0.000 1.709 207 C CB -1.286 26.478 27.740 0.041 0.000 1.975 207 C HN 0.667 nan 8.230 nan 0.000 0.582 216 R N -0.387 120.129 120.500 0.027 0.000 2.093 216 R HA 0.134 4.474 4.340 0.000 0.000 0.224 216 R C 2.413 178.757 176.300 0.073 0.000 1.101 216 R CA 1.250 57.377 56.100 0.045 0.000 0.979 216 R CB -0.100 30.222 30.300 0.038 0.000 0.877 216 R HN 0.441 nan 8.270 nan 0.000 0.441 217 K N 0.303 120.742 120.400 0.065 0.000 2.155 217 K HA -0.100 4.220 4.320 0.000 0.000 0.203 217 K C 2.022 178.666 176.600 0.074 0.000 1.052 217 K CA 1.189 57.525 56.287 0.081 0.000 0.948 217 K CB -0.096 32.441 32.500 0.063 0.000 0.728 217 K HN 0.245 nan 8.250 nan 0.000 0.448 218 I N -0.775 119.825 120.570 0.049 0.000 2.546 218 I HA -0.096 4.074 4.170 0.000 0.000 0.255 218 I C 1.927 178.070 176.117 0.042 0.000 1.163 218 I CA 1.283 62.605 61.300 0.037 0.000 1.457 218 I CB -0.184 37.826 38.000 0.016 0.000 1.092 218 I HN -0.166 nan 8.210 nan 0.000 0.434 219 S N 1.031 116.759 115.700 0.046 0.000 2.359 219 S HA -0.157 4.313 4.470 0.000 0.000 0.223 219 S C 2.021 176.671 174.600 0.084 0.000 1.039 219 S CA 1.968 60.194 58.200 0.042 0.000 1.042 219 S CB -0.628 62.600 63.200 0.046 0.000 0.915 219 S HN 0.442 nan 8.310 nan 0.000 0.439 220 V N 1.948 121.950 119.914 0.147 0.000 2.427 220 V HA -0.142 3.978 4.120 0.000 0.000 0.248 220 V C 1.943 178.144 176.094 0.179 0.000 1.051 220 V CA 1.710 64.142 62.300 0.221 0.000 1.048 220 V CB -0.714 31.287 31.823 0.296 0.000 0.666 220 V HN 0.343 nan 8.190 nan 0.000 0.456 221 D N 0.289 120.760 120.400 0.118 0.000 2.218 221 D HA -0.112 4.528 4.640 0.000 0.000 0.204 221 D C 2.385 178.738 176.300 0.088 0.000 0.976 221 D CA 1.629 55.683 54.000 0.090 0.000 0.853 221 D CB -0.115 40.722 40.800 0.062 0.000 0.939 221 D HN 0.600 nan 8.370 nan 0.000 0.481 222 S N -0.478 115.266 115.700 0.073 0.000 2.470 222 S HA 0.157 4.627 4.470 0.000 0.000 0.225 222 S C 1.991 176.643 174.600 0.087 0.000 1.006 222 S CA 0.608 58.838 58.200 0.050 0.000 0.934 222 S CB 0.207 63.411 63.200 0.007 0.000 0.778 222 S HN 0.154 nan 8.310 nan 0.000 0.517 223 A N 2.063 124.964 122.820 0.135 0.000 1.970 223 A HA 0.064 4.384 4.320 0.000 0.000 0.216 223 A C 2.418 180.304 177.584 0.505 0.000 1.170 223 A CA 1.633 53.818 52.037 0.246 0.000 0.645 223 A CB -1.302 17.832 19.000 0.224 0.000 0.816 223 A HN 0.743 nan 8.150 nan 0.000 0.447 224 T N -4.645 110.140 114.554 0.384 0.000 3.088 224 T HA 0.195 4.545 4.350 0.000 0.000 0.259 224 T C 0.898 175.782 174.700 0.305 0.000 1.122 224 T CA 0.809 63.091 62.100 0.303 0.000 1.095 224 T CB -0.461 68.446 68.868 0.065 0.000 0.930 224 T HN 0.404 nan 8.240 nan 0.000 0.508 225 M N -0.959 118.773 119.600 0.220 0.000 2.872 225 M HA -0.185 4.295 4.480 0.000 0.000 0.200 225 M C 0.895 177.234 176.300 0.066 0.000 0.582 225 M CA 0.334 55.683 55.300 0.082 0.000 0.706 225 M CB -1.277 31.288 32.600 -0.060 0.000 2.560 225 M HN 0.252 nan 8.290 nan 0.000 0.476 226 M N 0.096 119.740 119.600 0.074 0.000 2.159 226 M HA -0.108 4.372 4.480 0.000 0.000 0.263 226 M C 1.681 178.010 176.300 0.049 0.000 1.063 226 M CA 2.649 57.980 55.300 0.050 0.000 1.110 226 M CB -1.064 31.562 32.600 0.043 0.000 1.374 226 M HN 0.655 nan 8.290 nan 0.000 0.411 227 N N 0.471 119.199 118.700 0.046 0.000 2.069 227 N HA -0.232 4.508 4.740 0.000 0.000 0.191 227 N C 1.606 177.142 175.510 0.043 0.000 1.031 227 N CA 1.870 54.941 53.050 0.036 0.000 0.852 227 N CB -0.157 38.344 38.487 0.023 0.000 1.018 227 N HN 0.003 nan 8.380 nan 0.000 0.423 228 K N -0.012 120.412 120.400 0.040 0.000 2.026 228 K HA 0.091 4.411 4.320 0.000 0.000 0.208 228 K C 2.026 178.694 176.600 0.114 0.000 1.048 228 K CA 1.554 57.879 56.287 0.062 0.000 0.929 228 K CB -1.174 31.340 32.500 0.023 0.000 0.713 228 K HN 0.352 nan 8.250 nan 0.000 0.439 229 G N 0.919 109.765 108.800 0.077 0.000 2.476 229 G HA2 -0.263 3.698 3.960 0.000 0.000 0.218 229 G HA3 -0.263 3.698 3.960 0.000 0.000 0.218 229 G C 1.543 176.531 174.900 0.147 0.000 1.164 229 G CA 1.292 46.436 45.100 0.074 0.000 0.768 229 G HN 0.303 nan 8.290 nan 0.000 0.560 230 L N -0.031 121.263 121.223 0.118 0.000 2.017 230 L HA -0.072 4.268 4.340 0.000 0.000 0.208 230 L C 2.873 179.853 176.870 0.184 0.000 1.073 230 L CA 1.490 56.409 54.840 0.132 0.000 0.745 230 L CB -0.582 41.526 42.059 0.081 0.000 0.894 230 L HN 0.269 nan 8.230 nan 0.000 0.432 231 E N -0.745 119.555 120.200 0.167 0.000 2.171 231 E HA -0.293 4.057 4.350 0.000 0.000 0.197 231 E C 1.988 178.815 176.600 0.379 0.000 0.997 231 E CA 1.656 58.201 56.400 0.242 0.000 0.810 231 E CB -0.228 29.531 29.700 0.098 0.000 0.738 231 E HN 0.492 nan 8.360 nan 0.000 0.467 232 Y N 0.954 121.354 120.300 0.167 0.000 2.145 232 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 232 Y C 1.967 177.939 175.900 0.120 0.000 1.145 232 Y CA 1.594 59.776 58.100 0.136 0.000 1.148 232 Y CB -0.040 38.473 38.460 0.088 0.000 0.981 232 Y HN -0.069 nan 8.280 nan 0.000 0.507 233 I N 0.569 121.368 120.570 0.382 0.000 2.202 233 I HA -0.281 3.890 4.170 0.000 0.000 0.242 233 I C 2.146 178.401 176.117 0.230 0.000 1.091 233 I CA 1.814 63.284 61.300 0.283 0.000 1.368 233 I CB -0.476 37.703 38.000 0.298 0.000 1.058 233 I HN 0.288 nan 8.210 nan 0.000 0.410 234 E N 1.169 121.510 120.200 0.234 0.000 2.118 234 E HA -0.223 4.127 4.350 0.000 0.000 0.195 234 E C 2.326 178.936 176.600 0.017 0.000 0.992 234 E CA 1.338 57.850 56.400 0.188 0.000 0.804 234 E CB -0.279 29.571 29.700 0.250 0.000 0.741 234 E HN 0.547 nan 8.360 nan 0.000 0.458 235 A N 1.617 124.423 122.820 -0.023 0.000 1.930 235 A HA -0.150 4.171 4.320 0.000 0.000 0.217 235 A C 2.048 179.604 177.584 -0.047 0.000 1.175 235 A CA 0.946 52.944 52.037 -0.064 0.000 0.627 235 A CB -0.249 18.799 19.000 0.080 0.000 0.815 235 A HN 0.035 nan 8.150 nan 0.000 0.443 236 R N -1.364 119.008 120.500 -0.213 0.000 2.105 236 R HA -0.207 4.133 4.340 0.000 0.000 0.239 236 R C 1.953 178.060 176.300 -0.321 0.000 1.135 236 R CA 1.632 57.531 56.100 -0.334 0.000 0.967 236 R CB -0.471 29.528 30.300 -0.502 0.000 0.861 236 R HN 0.810 nan 8.270 nan 0.000 0.442 237 W N 0.308 121.550 121.300 -0.097 0.000 2.480 237 W HA -0.057 4.603 4.660 0.000 0.000 0.299 237 W C 2.116 178.539 176.519 -0.161 0.000 1.187 237 W CA -0.359 56.932 57.345 -0.090 0.000 1.347 237 W CB -0.606 28.811 29.460 -0.072 0.000 1.121 237 W HN -0.010 nan 8.180 nan 0.000 0.533 238 L N -0.453 120.715 121.223 -0.092 0.000 2.042 238 L HA -0.176 4.164 4.340 0.000 0.000 0.210 238 L C 1.476 177.996 176.870 -0.585 0.000 1.076 238 L CA 1.978 56.540 54.840 -0.462 0.000 0.749 238 L CB -0.965 40.530 42.059 -0.941 0.000 0.893 238 L HN -0.052 nan 8.230 nan 0.000 0.432 239 F N -1.038 118.877 119.950 -0.058 0.000 2.664 239 F HA 0.270 4.797 4.527 0.000 0.000 0.303 239 F C 1.157 176.912 175.800 -0.075 0.000 1.092 239 F CA -0.152 57.805 58.000 -0.072 0.000 1.305 239 F CB -0.682 38.251 39.000 -0.113 0.000 1.054 239 F HN 0.139 nan 8.300 nan 0.000 0.565 240 N N 1.145 119.869 118.700 0.041 0.000 2.740 240 N HA -0.209 4.531 4.740 0.000 0.000 0.248 240 N C -0.526 174.958 175.510 -0.043 0.000 1.062 240 N CA 0.607 53.658 53.050 0.002 0.000 0.704 240 N CB -0.971 37.538 38.487 0.036 0.000 0.968 240 N HN 0.334 nan 8.380 nan 0.000 0.547 241 A N -0.138 122.631 122.820 -0.086 0.000 2.312 241 A HA 0.702 5.022 4.320 0.000 0.000 0.326 241 A C 0.737 178.214 177.584 -0.179 0.000 1.172 241 A CA 0.136 52.104 52.037 -0.115 0.000 0.821 241 A CB 0.899 19.832 19.000 -0.111 0.000 1.166 241 A HN 0.723 nan 8.150 nan 0.000 0.493 242 S N 1.335 116.956 115.700 -0.131 0.000 2.661 242 S HA 0.520 4.990 4.470 0.000 0.000 0.265 242 S C 1.382 175.923 174.600 -0.099 0.000 1.225 242 S CA 0.022 58.150 58.200 -0.120 0.000 0.986 242 S CB 0.854 64.011 63.200 -0.070 0.000 1.008 242 S HN 1.677 nan 8.310 nan 0.000 0.565 243 A N 0.421 123.215 122.820 -0.043 0.000 1.933 243 A HA -0.051 4.269 4.320 0.000 0.000 0.218 243 A C 1.836 179.444 177.584 0.040 0.000 1.175 243 A CA 1.738 53.800 52.037 0.041 0.000 0.628 243 A CB -1.182 17.865 19.000 0.080 0.000 0.814 243 A HN 0.861 nan 8.150 nan 0.000 0.444 244 E N -0.041 120.164 120.200 0.009 0.000 2.482 244 E HA -0.042 4.308 4.350 0.000 0.000 0.196 244 E C 1.319 177.913 176.600 -0.010 0.000 1.047 244 E CA 0.615 57.021 56.400 0.009 0.000 0.869 244 E CB -0.063 29.640 29.700 0.004 0.000 0.836 244 E HN 0.750 nan 8.360 nan 0.000 0.520 245 Q N -0.012 119.766 119.800 -0.037 0.000 2.188 245 Q HA 0.345 4.685 4.340 0.000 0.000 0.212 245 Q C -0.314 175.633 176.000 -0.088 0.000 0.846 245 Q CA -0.131 55.633 55.803 -0.064 0.000 0.989 245 Q CB 0.784 29.476 28.738 -0.076 0.000 1.114 245 Q HN 0.225 nan 8.270 nan 0.000 0.488 246 I N 0.222 120.758 120.570 -0.056 0.000 2.752 246 I HA 0.292 4.462 4.170 0.000 0.000 0.295 246 I C -1.538 174.610 176.117 0.051 0.000 1.219 246 I CA -0.586 60.681 61.300 -0.054 0.000 1.030 246 I CB 1.840 39.735 38.000 -0.174 0.000 1.259 246 I HN 0.047 nan 8.210 nan 0.000 0.423 247 E N 5.870 126.103 120.200 0.054 0.000 2.433 247 E HA 0.687 5.037 4.350 0.000 0.000 0.273 247 E C -1.838 174.830 176.600 0.114 0.000 0.950 247 E CA -0.940 55.524 56.400 0.106 0.000 0.796 247 E CB 2.626 32.358 29.700 0.053 0.000 1.330 247 E HN 0.317 nan 8.360 nan 0.000 0.455 248 V N 1.222 121.209 119.914 0.122 0.000 2.487 248 V HA 0.406 4.527 4.120 0.000 0.000 0.298 248 V C -0.681 175.458 176.094 0.076 0.000 1.028 248 V CA -0.750 61.620 62.300 0.116 0.000 0.860 248 V CB 1.529 33.434 31.823 0.136 0.000 0.991 248 V HN 0.547 nan 8.190 nan 0.000 0.427 249 V N 5.682 125.646 119.914 0.083 0.000 2.604 249 V HA 0.479 4.599 4.120 0.000 0.000 0.305 249 V C -0.108 176.070 176.094 0.141 0.000 1.043 249 V CA -0.689 61.673 62.300 0.103 0.000 0.888 249 V CB 2.129 34.012 31.823 0.100 0.000 0.995 249 V HN 0.642 nan 8.190 nan 0.000 0.429 250 L N 4.064 125.370 121.223 0.138 0.000 2.349 250 L HA 0.435 4.775 4.340 0.000 0.000 0.275 250 L C -0.390 176.611 176.870 0.219 0.000 1.115 250 L CA -0.161 54.754 54.840 0.125 0.000 0.820 250 L CB 0.461 42.570 42.059 0.084 0.000 1.135 250 L HN 0.772 nan 8.230 nan 0.000 0.445 251 H N 4.623 123.709 119.070 0.027 0.000 3.108 251 H HA 0.301 4.857 4.556 0.000 0.000 0.301 251 H C -2.410 172.859 175.328 -0.098 0.000 1.139 251 H CA -1.807 54.190 56.048 -0.085 0.000 1.552 251 H CB 1.584 31.348 29.762 0.003 0.000 1.663 251 H HN 0.179 nan 8.280 nan 0.000 0.517 252 P HA -0.143 nan 4.420 nan 0.000 0.216 252 P C 0.858 177.936 177.300 -0.370 0.000 1.150 252 P CA 1.246 64.190 63.100 -0.261 0.000 0.837 252 P CB 0.471 32.075 31.700 -0.160 0.000 0.786 253 Q N -1.594 117.831 119.800 -0.626 0.000 2.389 253 Q HA 0.119 4.459 4.340 0.000 0.000 0.204 253 Q C 0.764 176.539 176.000 -0.376 0.000 0.944 253 Q CA 0.451 55.994 55.803 -0.434 0.000 0.908 253 Q CB -0.569 27.975 28.738 -0.324 0.000 1.002 253 Q HN -0.035 nan 8.270 nan 0.000 0.493 254 S N -1.046 114.327 115.700 -0.546 0.000 3.641 254 S HA -0.151 4.320 4.470 0.000 0.000 0.346 254 S C 0.869 175.489 174.600 0.034 0.000 1.074 254 S CA 0.487 58.631 58.200 -0.093 0.000 1.026 254 S CB -1.711 61.491 63.200 0.003 0.000 0.908 254 S HN 0.281 nan 8.310 nan 0.000 0.479 255 V N 0.035 120.005 119.914 0.094 0.000 2.374 255 V HA 0.072 4.192 4.120 0.000 0.000 0.241 255 V C 1.384 177.390 176.094 -0.146 0.000 1.034 255 V CA 0.857 63.183 62.300 0.044 0.000 1.037 255 V CB -0.130 31.758 31.823 0.108 0.000 0.682 255 V HN 0.601 nan 8.190 nan 0.000 0.463 256 I N 1.007 121.616 120.570 0.065 0.000 2.588 256 I HA 0.103 4.273 4.170 0.000 0.000 0.283 256 I C 1.281 177.356 176.117 -0.070 0.000 1.119 256 I CA 0.592 61.830 61.300 -0.104 0.000 1.419 256 I CB 0.235 38.188 38.000 -0.079 0.000 1.394 256 I HN 0.402 nan 8.210 nan 0.000 0.562 257 H N 2.681 121.821 119.070 0.117 0.000 2.547 257 H HA 0.229 4.785 4.556 0.000 0.000 0.272 257 H C 0.279 175.656 175.328 0.081 0.000 0.971 257 H CA 0.087 56.192 56.048 0.094 0.000 1.245 257 H CB 0.696 30.495 29.762 0.062 0.000 1.440 257 H HN 0.673 nan 8.280 nan 0.000 0.540 258 S N -0.709 115.075 115.700 0.140 0.000 2.703 258 S HA 0.295 4.766 4.470 0.000 0.000 0.270 258 S C -1.673 172.938 174.600 0.019 0.000 0.972 258 S CA -0.860 57.386 58.200 0.077 0.000 0.949 258 S CB 0.827 64.073 63.200 0.078 0.000 1.209 258 S HN 0.182 nan 8.310 nan 0.000 0.464 259 M N 0.763 120.345 119.600 -0.031 0.000 2.813 259 M HA 0.747 5.227 4.480 0.000 0.000 0.270 259 M C -1.720 174.513 176.300 -0.112 0.000 1.267 259 M CA -0.927 54.337 55.300 -0.058 0.000 0.822 259 M CB 2.019 34.577 32.600 -0.070 0.000 1.671 259 M HN 0.339 nan 8.290 nan 0.000 0.468 260 V N 1.307 121.155 119.914 -0.110 0.000 2.612 260 V HA 0.478 4.598 4.120 0.000 0.000 0.301 260 V C -0.835 175.147 176.094 -0.186 0.000 1.059 260 V CA -0.705 61.463 62.300 -0.219 0.000 0.886 260 V CB 2.240 33.877 31.823 -0.310 0.000 1.007 260 V HN 0.744 nan 8.190 nan 0.000 0.426 261 R N 3.411 123.776 120.500 -0.225 0.000 2.410 261 R HA 0.621 4.961 4.340 0.000 0.000 0.288 261 R C -1.306 174.824 176.300 -0.282 0.000 1.051 261 R CA -0.370 55.654 56.100 -0.127 0.000 1.021 261 R CB 1.290 31.535 30.300 -0.091 0.000 1.032 261 R HN 0.611 nan 8.270 nan 0.000 0.481 262 Y N 0.043 120.273 120.300 -0.116 0.000 2.568 262 Y HA 0.159 4.709 4.550 0.000 0.000 0.327 262 Y C 1.721 177.571 175.900 -0.083 0.000 1.163 262 Y CA -0.807 57.189 58.100 -0.172 0.000 1.219 262 Y CB 0.902 39.270 38.460 -0.154 0.000 1.308 262 Y HN 0.550 nan 8.280 nan 0.000 0.503 263 H N 0.418 119.564 119.070 0.127 0.000 2.319 263 H HA -0.167 4.389 4.556 0.000 0.000 0.297 263 H C 1.275 176.628 175.328 0.042 0.000 1.097 263 H CA 2.067 58.148 56.048 0.055 0.000 1.285 263 H CB -0.638 29.149 29.762 0.041 0.000 1.368 263 H HN 0.735 nan 8.280 nan 0.000 0.495 264 D N -1.188 119.313 120.400 0.169 0.000 2.378 264 D HA 0.073 4.713 4.640 0.000 0.000 0.227 264 D C 1.613 177.946 176.300 0.055 0.000 1.012 264 D CA 0.988 55.039 54.000 0.084 0.000 0.905 264 D CB -0.145 40.681 40.800 0.043 0.000 0.895 264 D HN 0.502 nan 8.370 nan 0.000 0.532 265 G N -0.969 107.872 108.800 0.068 0.000 2.253 265 G HA2 -0.242 3.719 3.960 0.000 0.000 0.209 265 G HA3 -0.242 3.719 3.960 0.000 0.000 0.209 265 G C 0.419 175.340 174.900 0.036 0.000 0.997 265 G CA 0.009 45.131 45.100 0.037 0.000 0.640 265 G HN 0.377 nan 8.290 nan 0.000 0.496 266 S N 0.462 116.193 115.700 0.051 0.000 2.562 266 S HA 0.600 5.070 4.470 0.000 0.000 0.281 266 S C 0.195 174.860 174.600 0.108 0.000 1.333 266 S CA 0.310 58.526 58.200 0.026 0.000 1.052 266 S CB 1.055 64.210 63.200 -0.075 0.000 0.884 266 S HN 0.419 nan 8.310 nan 0.000 0.506 267 I N 3.092 123.691 120.570 0.050 0.000 2.418 267 I HA 0.338 4.509 4.170 0.000 0.000 0.287 267 I C -0.708 175.436 176.117 0.045 0.000 1.008 267 I CA -0.329 61.004 61.300 0.055 0.000 1.104 267 I CB 1.201 39.182 38.000 -0.031 0.000 1.264 267 I HN 0.326 nan 8.210 nan 0.000 0.438 268 L N 6.035 127.325 121.223 0.111 0.000 2.289 268 L HA 0.810 5.150 4.340 0.000 0.000 0.285 268 L C 0.091 176.978 176.870 0.027 0.000 1.049 268 L CA -0.423 54.456 54.840 0.066 0.000 0.804 268 L CB 1.532 43.664 42.059 0.121 0.000 1.195 268 L HN 0.675 nan 8.230 nan 0.000 0.428 269 A N 3.372 126.198 122.820 0.009 0.000 2.435 269 A HA 0.615 4.935 4.320 0.000 0.000 0.304 269 A C -1.238 176.358 177.584 0.021 0.000 1.064 269 A CA -0.554 51.484 52.037 0.002 0.000 0.727 269 A CB 2.167 21.155 19.000 -0.019 0.000 1.284 269 A HN 0.587 nan 8.150 nan 0.000 0.415 270 Q N 1.772 121.589 119.800 0.029 0.000 2.316 270 Q HA 0.705 5.045 4.340 0.000 0.000 0.264 270 Q C -1.367 174.633 176.000 -0.000 0.000 0.987 270 Q CA -0.098 55.734 55.803 0.048 0.000 0.852 270 Q CB 1.391 30.174 28.738 0.074 0.000 1.287 270 Q HN 0.822 nan 8.270 nan 0.000 0.448 271 M N 0.995 120.597 119.600 0.002 0.000 2.727 271 M HA 0.839 5.319 4.480 0.000 0.000 0.300 271 M C -0.240 176.051 176.300 -0.015 0.000 1.246 271 M CA -0.706 54.530 55.300 -0.106 0.000 0.835 271 M CB 2.817 35.432 32.600 0.026 0.000 1.755 271 M HN 0.784 nan 8.290 nan 0.000 0.473 272 G N -0.035 108.738 108.800 -0.045 0.000 2.340 272 G HA2 0.334 4.295 3.960 0.000 0.000 0.300 272 G HA3 0.334 4.295 3.960 0.000 0.000 0.300 272 G C -1.127 173.854 174.900 0.134 0.000 1.488 272 G CA -0.784 44.369 45.100 0.087 0.000 0.878 272 G HN 0.791 nan 8.290 nan 0.000 0.618 273 T N -0.011 114.580 114.554 0.063 0.000 2.901 273 T HA 0.564 4.914 4.350 0.000 0.000 0.301 273 T C -2.247 172.505 174.700 0.087 0.000 1.012 273 T CA -1.025 61.104 62.100 0.048 0.000 1.135 273 T CB 1.113 69.979 68.868 -0.003 0.000 0.936 273 T HN 0.300 nan 8.240 nan 0.000 0.539 274 P HA 0.290 nan 4.420 nan 0.000 0.265 274 P C -0.730 176.558 177.300 -0.021 0.000 1.222 274 P CA 0.295 63.399 63.100 0.007 0.000 0.767 274 P CB 0.233 31.937 31.700 0.007 0.000 0.801 275 D N 3.173 123.546 120.400 -0.044 0.000 2.861 275 D HA 0.053 4.693 4.640 0.000 0.000 0.216 275 D C 0.813 177.086 176.300 -0.046 0.000 1.323 275 D CA -0.437 53.544 54.000 -0.033 0.000 0.917 275 D CB 1.419 42.214 40.800 -0.009 0.000 1.582 275 D HN 0.153 nan 8.370 nan 0.000 0.576 276 M N 3.225 122.798 119.600 -0.045 0.000 2.116 276 M HA -0.231 4.249 4.480 0.000 0.000 0.255 276 M C 1.804 178.083 176.300 -0.035 0.000 1.075 276 M CA 1.768 57.040 55.300 -0.047 0.000 1.087 276 M CB 0.127 32.703 32.600 -0.039 0.000 1.340 276 M HN 0.384 nan 8.290 nan 0.000 0.402 277 R N -1.088 119.399 120.500 -0.021 0.000 2.115 277 R HA -0.097 4.243 4.340 0.000 0.000 0.230 277 R C 1.922 178.226 176.300 0.006 0.000 1.111 277 R CA 1.836 57.928 56.100 -0.012 0.000 0.976 277 R CB -0.260 30.039 30.300 -0.003 0.000 0.870 277 R HN 0.470 nan 8.270 nan 0.000 0.445 278 T N 1.297 115.859 114.554 0.013 0.000 2.652 278 T HA -0.099 4.251 4.350 0.000 0.000 0.267 278 T C -1.175 173.565 174.700 0.067 0.000 1.039 278 T CA 1.438 63.564 62.100 0.044 0.000 1.153 278 T CB -0.957 67.935 68.868 0.041 0.000 0.863 278 T HN 0.301 nan 8.240 nan 0.000 0.428 279 P HA 0.111 nan 4.420 nan 0.000 0.221 279 P C 1.510 178.854 177.300 0.073 0.000 1.150 279 P CA 0.785 63.920 63.100 0.059 0.000 0.800 279 P CB -0.235 31.464 31.700 -0.000 0.000 0.787 280 I N 0.292 120.872 120.570 0.018 0.000 2.142 280 I HA -0.220 3.950 4.170 0.000 0.000 0.240 280 I C 2.545 178.654 176.117 -0.013 0.000 1.078 280 I CA 1.561 62.848 61.300 -0.021 0.000 1.343 280 I CB -0.827 37.140 38.000 -0.054 0.000 1.046 280 I HN -0.083 nan 8.210 nan 0.000 0.405 281 A N -0.036 122.796 122.820 0.020 0.000 1.933 281 A HA -0.286 4.034 4.320 0.000 0.000 0.218 281 A C 2.337 179.993 177.584 0.120 0.000 1.175 281 A CA 1.760 53.824 52.037 0.046 0.000 0.628 281 A CB -1.108 17.934 19.000 0.071 0.000 0.814 281 A HN 0.569 nan 8.150 nan 0.000 0.444 282 H N 0.176 119.290 119.070 0.072 0.000 2.319 282 H HA -0.119 4.437 4.556 0.000 0.000 0.299 282 H C 2.200 177.608 175.328 0.132 0.000 1.092 282 H CA 1.915 58.038 56.048 0.126 0.000 1.302 282 H CB -0.219 29.617 29.762 0.124 0.000 1.373 282 H HN 0.396 nan 8.280 nan 0.000 0.497 283 A N 1.169 123.988 122.820 -0.000 0.000 1.873 283 A HA -0.127 4.193 4.320 0.000 0.000 0.215 283 A C 2.752 180.301 177.584 -0.059 0.000 1.186 283 A CA 1.652 53.613 52.037 -0.126 0.000 0.616 283 A CB -0.674 18.265 19.000 -0.101 0.000 0.823 283 A HN 0.481 nan 8.150 nan 0.000 0.442 284 M N -0.585 118.998 119.600 -0.028 0.000 2.175 284 M HA -0.065 4.415 4.480 0.000 0.000 0.264 284 M C 2.317 178.778 176.300 0.268 0.000 1.063 284 M CA 1.404 56.705 55.300 0.002 0.000 1.119 284 M CB -0.242 32.178 32.600 -0.301 0.000 1.377 284 M HN 0.452 nan 8.290 nan 0.000 0.415 285 A N -0.820 122.155 122.820 0.259 0.000 2.081 285 A HA -0.017 4.303 4.320 0.000 0.000 0.214 285 A C 0.747 178.411 177.584 0.135 0.000 1.158 285 A CA -0.196 52.010 52.037 0.282 0.000 0.724 285 A CB -0.566 18.572 19.000 0.230 0.000 0.826 285 A HN 0.458 nan 8.150 nan 0.000 0.463 286 Y N 1.733 121.998 120.300 -0.058 0.000 3.059 286 Y HA -0.020 4.531 4.550 0.000 0.000 0.343 286 Y C -1.495 174.410 175.900 0.009 0.000 1.273 286 Y CA -0.281 57.765 58.100 -0.091 0.000 1.572 286 Y CB 0.708 39.063 38.460 -0.175 0.000 1.228 286 Y HN 0.155 nan 8.280 nan 0.000 0.610 287 P HA 0.014 nan 4.420 nan 0.000 0.255 287 P C -0.153 176.972 177.300 -0.292 0.000 1.248 287 P CA 0.390 62.946 63.100 -0.906 0.000 0.807 287 P CB 0.168 31.333 31.700 -0.892 0.000 1.150 288 M N 0.321 119.832 119.600 -0.149 0.000 2.055 288 M HA 0.239 4.719 4.480 0.000 0.000 0.279 288 M C 0.842 177.156 176.300 0.023 0.000 1.236 288 M CA 0.057 55.328 55.300 -0.048 0.000 1.074 288 M CB 0.319 32.896 32.600 -0.039 0.000 1.394 288 M HN -0.216 nan 8.290 nan 0.000 0.492 289 R N -0.095 120.438 120.500 0.055 0.000 2.744 289 R HA 0.786 5.127 4.340 0.000 0.000 0.279 289 R C -1.287 175.068 176.300 0.092 0.000 0.977 289 R CA -0.890 55.272 56.100 0.103 0.000 0.906 289 R CB 1.506 31.878 30.300 0.119 0.000 1.197 289 R HN 0.630 nan 8.270 nan 0.000 0.463 290 V N -1.761 118.222 119.914 0.115 0.000 3.155 290 V HA 0.650 4.770 4.120 0.000 0.000 0.313 290 V C 0.270 176.422 176.094 0.097 0.000 1.162 290 V CA -0.921 61.441 62.300 0.103 0.000 1.048 290 V CB 1.865 33.768 31.823 0.133 0.000 1.092 290 V HN 0.908 nan 8.190 nan 0.000 0.447 291 S N 1.297 117.046 115.700 0.082 0.000 2.592 291 S HA 0.484 4.954 4.470 0.000 0.000 0.271 291 S C 0.311 174.953 174.600 0.070 0.000 1.326 291 S CA 0.313 58.555 58.200 0.070 0.000 1.024 291 S CB 1.096 64.330 63.200 0.057 0.000 0.921 291 S HN 1.688 nan 8.310 nan 0.000 0.527 292 S N 1.198 116.934 115.700 0.061 0.000 2.681 292 S HA 0.574 5.044 4.470 0.000 0.000 0.270 292 S C 1.362 175.986 174.600 0.041 0.000 1.209 292 S CA -0.193 58.038 58.200 0.052 0.000 0.988 292 S CB 0.475 63.704 63.200 0.049 0.000 1.006 292 S HN 0.978 nan 8.310 nan 0.000 0.558 293 G N 0.542 109.362 108.800 0.034 0.000 2.437 293 G HA2 0.129 4.089 3.960 0.000 0.000 0.212 293 G HA3 0.129 4.089 3.960 0.000 0.000 0.212 293 G C 0.314 175.227 174.900 0.022 0.000 1.174 293 G CA 0.271 45.387 45.100 0.027 0.000 0.811 293 G HN 0.612 nan 8.290 nan 0.000 0.537 294 V N 1.617 121.543 119.914 0.019 0.000 2.924 294 V HA 0.476 4.596 4.120 0.000 0.000 0.305 294 V C 1.023 177.124 176.094 0.011 0.000 1.073 294 V CA -0.524 61.783 62.300 0.012 0.000 1.098 294 V CB 1.164 32.993 31.823 0.009 0.000 1.000 294 V HN 0.473 nan 8.190 nan 0.000 0.484 295 A N 6.026 128.848 122.820 0.004 0.000 2.462 295 A HA 0.494 4.814 4.320 0.000 0.000 0.243 295 A C -2.099 175.482 177.584 -0.006 0.000 1.076 295 A CA -0.901 51.136 52.037 0.001 0.000 0.773 295 A CB -0.492 18.506 19.000 -0.004 0.000 1.010 295 A HN 0.735 nan 8.150 nan 0.000 0.493 296 P HA 0.258 nan 4.420 nan 0.000 0.271 296 P C -0.211 177.057 177.300 -0.054 0.000 1.218 296 P CA -0.513 62.581 63.100 -0.009 0.000 0.780 296 P CB 0.351 32.059 31.700 0.013 0.000 0.901 297 L N 2.186 123.349 121.223 -0.101 0.000 2.540 297 L HA 0.140 4.480 4.340 0.000 0.000 0.276 297 L C -0.072 176.620 176.870 -0.296 0.000 1.212 297 L CA 0.584 55.290 54.840 -0.223 0.000 0.893 297 L CB -0.394 41.471 42.059 -0.324 0.000 1.138 297 L HN 0.260 nan 8.230 nan 0.000 0.491 298 D N 3.752 123.997 120.400 -0.258 0.000 2.344 298 D HA 0.180 4.821 4.640 0.000 0.000 0.239 298 D C 0.392 176.577 176.300 -0.192 0.000 1.064 298 D CA -0.265 53.638 54.000 -0.161 0.000 0.829 298 D CB 0.664 41.430 40.800 -0.057 0.000 1.129 298 D HN 0.479 nan 8.370 nan 0.000 0.506 299 F N 1.505 121.463 119.950 0.013 0.000 2.558 299 F HA 0.018 4.545 4.527 0.000 0.000 0.298 299 F C 2.302 178.109 175.800 0.011 0.000 1.119 299 F CA 0.215 58.222 58.000 0.013 0.000 1.451 299 F CB 0.103 39.111 39.000 0.013 0.000 1.091 299 F HN 0.452 nan 8.300 nan 0.000 0.563 300 C N -0.158 119.229 119.300 0.145 0.000 2.576 300 C HA 0.042 4.503 4.460 0.000 0.000 0.267 300 C C 1.944 176.962 174.990 0.046 0.000 1.364 300 C CA 0.392 59.463 59.018 0.088 0.000 1.723 300 C CB -1.247 26.534 27.740 0.067 0.000 1.778 300 C HN 0.335 nan 8.230 nan 0.000 0.572 301 K N 0.224 120.636 120.400 0.020 0.000 2.517 301 K HA 0.143 4.463 4.320 0.000 0.000 0.210 301 K C 0.341 176.928 176.600 -0.021 0.000 1.166 301 K CA 0.144 56.427 56.287 -0.006 0.000 1.030 301 K CB 0.881 33.369 32.500 -0.020 0.000 0.974 301 K HN 0.392 nan 8.250 nan 0.000 0.585 302 V N -0.611 119.291 119.914 -0.020 0.000 2.834 302 V HA 0.549 4.669 4.120 0.000 0.000 0.301 302 V C 0.675 176.775 176.094 0.010 0.000 1.066 302 V CA -0.652 61.635 62.300 -0.021 0.000 1.052 302 V CB 1.000 32.808 31.823 -0.024 0.000 1.021 302 V HN 0.141 nan 8.190 nan 0.000 0.480 303 G N 1.890 110.687 108.800 -0.005 0.000 2.651 303 G HA2 0.524 4.484 3.960 0.000 0.000 0.260 303 G HA3 0.524 4.484 3.960 0.000 0.000 0.260 303 G C 0.351 175.263 174.900 0.019 0.000 1.216 303 G CA -0.375 44.725 45.100 -0.000 0.000 0.913 303 G HN 1.719 nan 8.290 nan 0.000 0.535 304 A N -0.834 121.997 122.820 0.018 0.000 2.555 304 A HA 0.390 4.710 4.320 0.000 0.000 0.233 304 A C 0.374 177.965 177.584 0.011 0.000 1.060 304 A CA 0.177 52.230 52.037 0.028 0.000 0.759 304 A CB -0.088 18.924 19.000 0.020 0.000 0.995 304 A HN 0.586 nan 8.150 nan 0.000 0.506 305 L N 2.290 123.531 121.223 0.029 0.000 2.295 305 L HA 0.561 4.901 4.340 0.000 0.000 0.285 305 L C 0.565 177.336 176.870 -0.166 0.000 1.035 305 L CA -0.452 54.381 54.840 -0.011 0.000 0.806 305 L CB 1.461 43.566 42.059 0.077 0.000 1.214 305 L HN 0.933 nan 8.230 nan 0.000 0.426 306 T N -1.300 113.045 114.554 -0.348 0.000 2.907 306 T HA 0.795 5.145 4.350 0.000 0.000 0.290 306 T C -0.770 173.478 174.700 -0.752 0.000 1.066 306 T CA -0.738 61.144 62.100 -0.365 0.000 1.012 306 T CB 1.987 70.784 68.868 -0.118 0.000 1.184 306 T HN 0.190 nan 8.240 nan 0.000 0.522 307 F N -0.051 119.964 119.950 0.109 0.000 2.608 307 F HA 0.686 5.213 4.527 0.000 0.000 0.309 307 F C 0.290 176.127 175.800 0.061 0.000 1.103 307 F CA -0.650 57.404 58.000 0.090 0.000 0.954 307 F CB 2.713 41.734 39.000 0.035 0.000 1.267 307 F HN 0.995 nan 8.300 nan 0.000 0.444 308 T N -2.185 112.503 114.554 0.224 0.000 2.804 308 T HA 0.520 4.871 4.350 0.000 0.000 0.290 308 T C -0.882 173.887 174.700 0.115 0.000 1.099 308 T CA -1.015 61.172 62.100 0.145 0.000 1.011 308 T CB 1.875 70.806 68.868 0.105 0.000 1.291 308 T HN 0.515 nan 8.240 nan 0.000 0.523 309 T N 2.864 117.457 114.554 0.066 0.000 2.837 309 T HA 0.545 4.896 4.350 0.000 0.000 0.285 309 T C -2.533 172.174 174.700 0.011 0.000 0.984 309 T CA -1.654 60.458 62.100 0.020 0.000 1.049 309 T CB 0.291 69.150 68.868 -0.016 0.000 0.947 309 T HN 0.405 nan 8.240 nan 0.000 0.472 310 P HA 0.232 nan 4.420 nan 0.000 0.276 310 P C -0.903 176.357 177.300 -0.066 0.000 1.235 310 P CA -0.371 62.756 63.100 0.045 0.000 0.772 310 P CB 0.535 32.244 31.700 0.015 0.000 0.871 311 D N 2.191 122.635 120.400 0.073 0.000 2.295 311 D HA 0.029 4.669 4.640 0.000 0.000 0.248 311 D C 0.493 176.820 176.300 0.046 0.000 1.154 311 D CA -0.333 53.636 54.000 -0.052 0.000 0.857 311 D CB 0.370 41.156 40.800 -0.024 0.000 1.117 311 D HN 0.184 nan 8.370 nan 0.000 0.468 312 Y N 2.128 122.458 120.300 0.050 0.000 2.274 312 Y HA -0.137 4.413 4.550 0.000 0.000 0.290 312 Y C 2.272 178.150 175.900 -0.036 0.000 1.145 312 Y CA 0.859 58.975 58.100 0.027 0.000 1.203 312 Y CB -0.481 37.982 38.460 0.005 0.000 0.984 312 Y HN 0.570 nan 8.280 nan 0.000 0.533 313 Q N -0.290 119.549 119.800 0.066 0.000 2.181 313 Q HA -0.243 4.097 4.340 0.000 0.000 0.205 313 Q C 2.373 178.243 176.000 -0.217 0.000 0.980 313 Q CA 1.665 57.425 55.803 -0.072 0.000 0.862 313 Q CB -0.115 28.561 28.738 -0.103 0.000 0.905 313 Q HN 0.482 nan 8.270 nan 0.000 0.429 314 R N -0.780 119.570 120.500 -0.250 0.000 2.128 314 R HA -0.033 4.307 4.340 0.000 0.000 0.211 314 R C -0.040 175.957 176.300 -0.505 0.000 1.067 314 R CA 0.487 56.258 56.100 -0.549 0.000 1.010 314 R CB 0.520 30.475 30.300 -0.575 0.000 0.922 314 R HN 0.102 nan 8.270 nan 0.000 0.457 315 Y N 0.736 121.096 120.300 0.101 0.000 2.638 315 Y HA 0.380 4.930 4.550 0.000 0.000 0.367 315 Y C -1.940 174.030 175.900 0.116 0.000 1.001 315 Y CA -2.695 55.493 58.100 0.147 0.000 1.133 315 Y CB 1.524 40.090 38.460 0.177 0.000 1.199 315 Y HN 0.120 nan 8.280 nan 0.000 0.642 316 P HA -0.123 nan 4.420 nan 0.000 0.221 316 P C 1.219 178.501 177.300 -0.029 0.000 1.150 316 P CA 1.132 64.245 63.100 0.021 0.000 0.800 316 P CB 0.321 32.001 31.700 -0.034 0.000 0.787 317 C N -0.649 118.655 119.300 0.008 0.000 2.411 317 C HA -0.101 4.359 4.460 0.000 0.000 0.279 317 C C 2.739 177.711 174.990 -0.031 0.000 1.288 317 C CA 0.466 59.475 59.018 -0.015 0.000 1.764 317 C CB -2.068 25.679 27.740 0.010 0.000 1.974 317 C HN 0.171 nan 8.230 nan 0.000 0.498 318 L N 1.787 123.023 121.223 0.023 0.000 2.017 318 L HA -0.126 4.214 4.340 0.000 0.000 0.208 318 L C 2.517 179.254 176.870 -0.222 0.000 1.073 318 L CA 2.152 56.976 54.840 -0.026 0.000 0.745 318 L CB -0.756 41.382 42.059 0.132 0.000 0.894 318 L HN 0.187 nan 8.230 nan 0.000 0.432 319 K N -0.400 119.759 120.400 -0.401 0.000 2.063 319 K HA -0.211 4.109 4.320 0.000 0.000 0.208 319 K C 2.019 178.389 176.600 -0.384 0.000 1.048 319 K CA 1.999 57.852 56.287 -0.723 0.000 0.928 319 K CB -0.939 31.010 32.500 -0.918 0.000 0.713 319 K HN 0.308 nan 8.250 nan 0.000 0.442 320 L N 0.367 121.444 121.223 -0.243 0.000 2.083 320 L HA 0.031 4.372 4.340 0.000 0.000 0.209 320 L C 2.106 178.898 176.870 -0.129 0.000 1.083 320 L CA 2.202 56.950 54.840 -0.153 0.000 0.752 320 L CB -1.050 40.948 42.059 -0.101 0.000 0.899 320 L HN 0.248 nan 8.230 nan 0.000 0.433 321 A N -0.634 122.103 122.820 -0.139 0.000 1.968 321 A HA -0.084 4.236 4.320 0.000 0.000 0.217 321 A C 2.225 179.715 177.584 -0.156 0.000 1.169 321 A CA 1.668 53.645 52.037 -0.099 0.000 0.638 321 A CB -0.713 18.247 19.000 -0.066 0.000 0.812 321 A HN 0.495 nan 8.150 nan 0.000 0.446 322 I N -0.037 120.333 120.570 -0.333 0.000 2.202 322 I HA -0.222 3.949 4.170 0.000 0.000 0.242 322 I C 1.879 177.913 176.117 -0.138 0.000 1.091 322 I CA 1.396 62.469 61.300 -0.378 0.000 1.368 322 I CB -0.403 37.292 38.000 -0.509 0.000 1.058 322 I HN 0.201 nan 8.210 nan 0.000 0.410 323 D N 1.142 121.454 120.400 -0.146 0.000 2.104 323 D HA -0.185 4.455 4.640 0.000 0.000 0.194 323 D C 2.278 178.559 176.300 -0.031 0.000 0.994 323 D CA 1.731 55.682 54.000 -0.081 0.000 0.830 323 D CB -0.267 40.476 40.800 -0.096 0.000 0.959 323 D HN 0.364 nan 8.370 nan 0.000 0.452 324 A N 0.420 123.224 122.820 -0.027 0.000 1.902 324 A HA -0.206 4.115 4.320 0.000 0.000 0.217 324 A C 2.538 180.157 177.584 0.057 0.000 1.181 324 A CA 1.551 53.597 52.037 0.015 0.000 0.623 324 A CB -1.184 17.828 19.000 0.021 0.000 0.818 324 A HN 0.412 nan 8.150 nan 0.000 0.443 325 C N 0.163 119.509 119.300 0.078 0.000 2.398 325 C HA -0.148 4.312 4.460 0.000 0.000 0.276 325 C C 2.583 177.626 174.990 0.089 0.000 1.222 325 C CA 1.596 60.694 59.018 0.133 0.000 1.746 325 C CB -1.489 26.392 27.740 0.235 0.000 2.039 325 C HN 0.664 nan 8.230 nan 0.000 0.470 326 N N 0.881 119.616 118.700 0.060 0.000 2.309 326 N HA -0.029 4.711 4.740 0.000 0.000 0.182 326 N C 1.681 177.212 175.510 0.036 0.000 1.018 326 N CA 1.415 54.486 53.050 0.034 0.000 0.876 326 N CB -0.488 38.012 38.487 0.021 0.000 0.972 326 N HN 0.671 nan 8.380 nan 0.000 0.434 327 A N 0.003 122.847 122.820 0.040 0.000 2.067 327 A HA 0.429 4.749 4.320 0.000 0.000 0.217 327 A C 1.083 178.706 177.584 0.066 0.000 1.156 327 A CA 1.116 53.178 52.037 0.042 0.000 0.683 327 A CB -0.199 18.818 19.000 0.028 0.000 0.808 327 A HN 0.395 nan 8.150 nan 0.000 0.455 328 G N -2.321 106.538 108.800 0.099 0.000 2.355 328 G HA2 0.030 3.990 3.960 0.000 0.000 0.619 328 G HA3 0.030 3.990 3.960 0.000 0.000 0.619 328 G C -0.075 174.918 174.900 0.155 0.000 1.337 328 G CA -0.012 45.170 45.100 0.136 0.000 0.993 328 G HN 0.083 nan 8.290 nan 0.000 0.599 329 Q N -0.273 119.629 119.800 0.170 0.000 2.123 329 Q HA 0.087 4.428 4.340 0.000 0.000 0.199 329 Q C 3.038 179.081 176.000 0.072 0.000 0.966 329 Q CA 2.018 57.899 55.803 0.131 0.000 0.845 329 Q CB -0.117 28.667 28.738 0.077 0.000 0.907 329 Q HN 0.953 nan 8.270 nan 0.000 0.439 330 A N 1.110 123.965 122.820 0.058 0.000 1.940 330 A HA -0.158 4.162 4.320 0.000 0.000 0.219 330 A C 2.259 179.867 177.584 0.040 0.000 1.176 330 A CA 1.621 53.681 52.037 0.039 0.000 0.631 330 A CB -0.710 18.309 19.000 0.033 0.000 0.814 330 A HN 0.400 nan 8.150 nan 0.000 0.446 331 A N -0.370 122.480 122.820 0.051 0.000 1.898 331 A HA -0.066 4.254 4.320 0.000 0.000 0.216 331 A C 2.444 180.057 177.584 0.048 0.000 1.181 331 A CA 2.405 54.468 52.037 0.043 0.000 0.620 331 A CB -1.227 17.798 19.000 0.042 0.000 0.819 331 A HN 0.751 nan 8.150 nan 0.000 0.442 332 T N -3.719 110.877 114.554 0.071 0.000 2.942 332 T HA -0.085 4.265 4.350 0.000 0.000 0.265 332 T C 1.795 176.525 174.700 0.050 0.000 1.062 332 T CA 1.827 63.972 62.100 0.076 0.000 1.139 332 T CB -0.893 68.053 68.868 0.130 0.000 0.883 332 T HN 0.279 nan 8.240 nan 0.000 0.468 333 T N 2.223 116.801 114.554 0.039 0.000 2.720 333 T HA 0.043 4.393 4.350 0.000 0.000 0.268 333 T C 2.405 177.116 174.700 0.018 0.000 1.037 333 T CA 1.418 63.529 62.100 0.019 0.000 1.144 333 T CB -0.750 68.125 68.868 0.011 0.000 0.864 333 T HN 0.617 nan 8.240 nan 0.000 0.444 334 A N 1.110 123.943 122.820 0.021 0.000 1.897 334 A HA 0.088 4.409 4.320 0.000 0.000 0.215 334 A C 2.218 179.811 177.584 0.015 0.000 1.181 334 A CA 1.016 53.063 52.037 0.016 0.000 0.620 334 A CB -0.716 18.293 19.000 0.015 0.000 0.821 334 A HN 0.403 nan 8.150 nan 0.000 0.443 335 L N 1.088 122.322 121.223 0.018 0.000 2.042 335 L HA -0.197 4.143 4.340 0.000 0.000 0.210 335 L C 2.017 178.897 176.870 0.017 0.000 1.076 335 L CA 2.537 57.386 54.840 0.015 0.000 0.749 335 L CB -0.929 41.140 42.059 0.017 0.000 0.893 335 L HN 0.593 nan 8.230 nan 0.000 0.432 336 N N -0.447 118.266 118.700 0.022 0.000 2.058 336 N HA -0.222 4.518 4.740 0.000 0.000 0.191 336 N C 1.812 177.333 175.510 0.017 0.000 1.037 336 N CA 1.555 54.618 53.050 0.021 0.000 0.848 336 N CB -0.044 38.455 38.487 0.019 0.000 1.021 336 N HN 0.502 nan 8.380 nan 0.000 0.422 337 A N 1.019 123.848 122.820 0.014 0.000 1.908 337 A HA -0.022 4.298 4.320 0.000 0.000 0.218 337 A C 2.420 180.013 177.584 0.016 0.000 1.181 337 A CA 1.922 53.968 52.037 0.014 0.000 0.627 337 A CB -0.994 18.012 19.000 0.011 0.000 0.818 337 A HN 0.527 nan 8.150 nan 0.000 0.445 338 A N 0.193 123.021 122.820 0.014 0.000 1.902 338 A HA -0.235 4.085 4.320 0.000 0.000 0.217 338 A C 1.976 179.569 177.584 0.016 0.000 1.181 338 A CA 2.184 54.229 52.037 0.013 0.000 0.623 338 A CB -0.800 18.204 19.000 0.007 0.000 0.818 338 A HN 0.637 nan 8.150 nan 0.000 0.443 339 N N -0.149 118.560 118.700 0.015 0.000 2.120 339 N HA -0.176 4.564 4.740 0.000 0.000 0.188 339 N C 1.645 177.175 175.510 0.033 0.000 1.024 339 N CA 1.903 54.964 53.050 0.019 0.000 0.852 339 N CB -0.298 38.199 38.487 0.018 0.000 1.003 339 N HN 0.621 nan 8.380 nan 0.000 0.424 340 E N -0.510 119.709 120.200 0.031 0.000 2.130 340 E HA -0.182 4.168 4.350 0.000 0.000 0.196 340 E C 1.653 178.279 176.600 0.044 0.000 0.998 340 E CA 0.948 57.371 56.400 0.038 0.000 0.806 340 E CB -0.044 29.674 29.700 0.029 0.000 0.738 340 E HN 0.431 nan 8.360 nan 0.000 0.459 341 I N 0.752 121.344 120.570 0.037 0.000 2.233 341 I HA -0.182 3.988 4.170 0.000 0.000 0.243 341 I C 2.356 178.506 176.117 0.055 0.000 1.093 341 I CA 1.053 62.376 61.300 0.040 0.000 1.380 341 I CB -1.337 36.680 38.000 0.029 0.000 1.067 341 I HN -0.036 nan 8.210 nan 0.000 0.413 342 S N 0.880 116.611 115.700 0.052 0.000 2.374 342 S HA -0.144 4.326 4.470 0.000 0.000 0.227 342 S C 2.282 176.952 174.600 0.117 0.000 1.037 342 S CA 1.386 59.624 58.200 0.064 0.000 1.024 342 S CB -0.411 62.806 63.200 0.029 0.000 0.861 342 S HN 0.254 nan 8.310 nan 0.000 0.456 343 V N 2.561 122.544 119.914 0.115 0.000 2.270 343 V HA -0.197 3.923 4.120 0.000 0.000 0.245 343 V C 2.271 178.487 176.094 0.205 0.000 1.043 343 V CA 1.817 64.228 62.300 0.184 0.000 1.014 343 V CB -0.705 31.203 31.823 0.142 0.000 0.645 343 V HN 0.511 nan 8.190 nan 0.000 0.447 344 M N 0.249 119.923 119.600 0.123 0.000 2.108 344 M HA -0.171 4.309 4.480 0.000 0.000 0.261 344 M C 2.427 178.777 176.300 0.085 0.000 1.066 344 M CA 2.268 57.620 55.300 0.088 0.000 1.107 344 M CB -0.876 31.758 32.600 0.055 0.000 1.356 344 M HN 0.373 nan 8.290 nan 0.000 0.406 345 A N 0.634 123.514 122.820 0.099 0.000 1.908 345 A HA -0.197 4.124 4.320 0.000 0.000 0.218 345 A C 2.061 179.719 177.584 0.125 0.000 1.181 345 A CA 1.611 53.702 52.037 0.090 0.000 0.627 345 A CB -1.030 18.022 19.000 0.086 0.000 0.818 345 A HN 0.534 nan 8.150 nan 0.000 0.445 346 F N 0.712 120.694 119.950 0.053 0.000 2.102 346 F HA -0.134 4.393 4.527 0.000 0.000 0.298 346 F C 1.823 177.667 175.800 0.073 0.000 1.105 346 F CA 1.783 59.830 58.000 0.078 0.000 1.239 346 F CB -0.449 38.624 39.000 0.122 0.000 0.991 346 F HN 0.133 nan 8.300 nan 0.000 0.474 347 L N -0.033 121.098 121.223 -0.154 0.000 2.191 347 L HA -0.184 4.156 4.340 0.000 0.000 0.212 347 L C 0.995 177.749 176.870 -0.194 0.000 1.103 347 L CA 1.184 55.876 54.840 -0.247 0.000 0.769 347 L CB -0.685 41.354 42.059 -0.034 0.000 0.908 347 L HN 0.079 nan 8.230 nan 0.000 0.438 348 D N -0.611 119.724 120.400 -0.108 0.000 2.370 348 D HA 0.062 4.703 4.640 0.000 0.000 0.230 348 D C 0.812 177.065 176.300 -0.079 0.000 1.143 348 D CA 0.121 54.078 54.000 -0.072 0.000 0.834 348 D CB 0.405 41.190 40.800 -0.025 0.000 0.944 348 D HN 0.034 nan 8.370 nan 0.000 0.504 349 S N -0.318 115.296 115.700 -0.145 0.000 3.445 349 S HA -0.257 4.213 4.470 0.000 0.000 0.319 349 S C 1.421 176.004 174.600 -0.029 0.000 1.209 349 S CA 0.851 58.982 58.200 -0.116 0.000 0.934 349 S CB -1.069 62.074 63.200 -0.096 0.000 0.999 349 S HN 0.464 nan 8.310 nan 0.000 0.582 350 K N 0.132 120.534 120.400 0.003 0.000 2.211 350 K HA 0.273 4.593 4.320 0.000 0.000 0.201 350 K C 1.088 177.725 176.600 0.061 0.000 1.052 350 K CA 1.253 57.558 56.287 0.030 0.000 0.973 350 K CB 0.167 32.686 32.500 0.031 0.000 0.766 350 K HN 0.793 nan 8.250 nan 0.000 0.466 351 I N -1.940 118.696 120.570 0.111 0.000 3.042 351 I HA 0.404 4.575 4.170 0.000 0.000 0.310 351 I C -0.987 175.272 176.117 0.237 0.000 1.117 351 I CA -1.391 59.993 61.300 0.141 0.000 1.003 351 I CB 1.984 40.060 38.000 0.127 0.000 1.228 351 I HN -0.199 nan 8.210 nan 0.000 0.443 352 R N 1.326 121.943 120.500 0.196 0.000 2.637 352 R HA 0.242 4.582 4.340 0.000 0.000 0.269 352 R C 0.424 176.874 176.300 0.249 0.000 1.089 352 R CA -0.463 55.791 56.100 0.256 0.000 1.177 352 R CB 0.595 30.987 30.300 0.154 0.000 1.091 352 R HN 0.711 nan 8.270 nan 0.000 0.540 353 F N 1.752 121.731 119.950 0.048 0.000 2.126 353 F HA -0.236 4.291 4.527 0.000 0.000 0.299 353 F C 2.132 177.809 175.800 -0.205 0.000 1.096 353 F CA 2.320 60.080 58.000 -0.400 0.000 1.255 353 F CB -0.398 38.350 39.000 -0.420 0.000 0.997 353 F HN 0.631 nan 8.300 nan 0.000 0.479 354 T N -3.039 111.441 114.554 -0.124 0.000 3.072 354 T HA -0.096 4.254 4.350 0.000 0.000 0.266 354 T C 1.427 176.046 174.700 -0.134 0.000 1.127 354 T CA 1.034 63.043 62.100 -0.152 0.000 1.107 354 T CB -0.503 68.371 68.868 0.011 0.000 0.910 354 T HN 0.217 nan 8.240 nan 0.000 0.513 355 D N 1.185 121.537 120.400 -0.080 0.000 2.312 355 D HA 0.120 4.760 4.640 0.000 0.000 0.211 355 D C 1.868 178.122 176.300 -0.078 0.000 0.964 355 D CA 0.325 54.298 54.000 -0.046 0.000 0.877 355 D CB -0.195 40.615 40.800 0.017 0.000 0.924 355 D HN 0.449 nan 8.370 nan 0.000 0.515 356 I N 1.098 121.573 120.570 -0.157 0.000 2.127 356 I HA -0.307 3.863 4.170 0.000 0.000 0.241 356 I C 2.480 178.526 176.117 -0.117 0.000 1.075 356 I CA 1.334 62.547 61.300 -0.146 0.000 1.334 356 I CB -0.158 37.693 38.000 -0.247 0.000 1.040 356 I HN -0.056 nan 8.210 nan 0.000 0.405 357 E N 1.128 121.240 120.200 -0.148 0.000 2.110 357 E HA -0.158 4.192 4.350 0.000 0.000 0.193 357 E C 1.977 178.534 176.600 -0.072 0.000 0.988 357 E CA 1.615 57.953 56.400 -0.103 0.000 0.804 357 E CB -0.386 29.250 29.700 -0.106 0.000 0.745 357 E HN 0.281 nan 8.360 nan 0.000 0.458 358 V N 1.068 120.941 119.914 -0.068 0.000 2.237 358 V HA -0.253 3.868 4.120 0.000 0.000 0.245 358 V C 2.533 178.607 176.094 -0.032 0.000 1.046 358 V CA 2.041 64.313 62.300 -0.045 0.000 1.007 358 V CB -0.580 31.221 31.823 -0.037 0.000 0.638 358 V HN 0.322 nan 8.190 nan 0.000 0.445 359 I N 0.722 121.276 120.570 -0.027 0.000 2.118 359 I HA -0.299 3.871 4.170 0.000 0.000 0.241 359 I C 2.415 178.522 176.117 -0.017 0.000 1.070 359 I CA 1.884 63.175 61.300 -0.015 0.000 1.327 359 I CB -0.663 37.334 38.000 -0.005 0.000 1.034 359 I HN 0.356 nan 8.210 nan 0.000 0.405 360 N N 0.540 119.224 118.700 -0.026 0.000 2.120 360 N HA -0.193 4.547 4.740 0.000 0.000 0.188 360 N C 1.895 177.390 175.510 -0.024 0.000 1.024 360 N CA 1.197 54.233 53.050 -0.022 0.000 0.852 360 N CB -0.421 38.048 38.487 -0.030 0.000 1.003 360 N HN 0.324 nan 8.380 nan 0.000 0.424 361 R N 0.283 120.764 120.500 -0.032 0.000 2.075 361 R HA -0.017 4.323 4.340 0.000 0.000 0.232 361 R C 1.767 178.054 176.300 -0.022 0.000 1.126 361 R CA 1.492 57.573 56.100 -0.033 0.000 0.963 361 R CB -0.269 30.006 30.300 -0.042 0.000 0.858 361 R HN 0.117 nan 8.270 nan 0.000 0.435 362 T N 0.447 114.990 114.554 -0.019 0.000 2.635 362 T HA -0.162 4.188 4.350 0.000 0.000 0.267 362 T C 1.822 176.518 174.700 -0.008 0.000 1.040 362 T CA 1.785 63.877 62.100 -0.012 0.000 1.156 362 T CB -0.288 68.575 68.868 -0.009 0.000 0.863 362 T HN 0.042 nan 8.240 nan 0.000 0.430 363 V N 0.966 120.876 119.914 -0.006 0.000 2.255 363 V HA -0.158 3.962 4.120 0.000 0.000 0.247 363 V C 2.671 178.765 176.094 -0.001 0.000 1.051 363 V CA 1.421 63.721 62.300 -0.002 0.000 1.018 363 V CB -0.845 30.978 31.823 0.001 0.000 0.641 363 V HN 0.298 nan 8.190 nan 0.000 0.445 364 V N -0.027 119.884 119.914 -0.005 0.000 2.287 364 V HA -0.266 3.854 4.120 0.000 0.000 0.248 364 V C 2.380 178.472 176.094 -0.003 0.000 1.053 364 V CA 2.194 64.492 62.300 -0.003 0.000 1.027 364 V CB -0.601 31.217 31.823 -0.008 0.000 0.646 364 V HN 0.641 nan 8.190 nan 0.000 0.447 365 E N -0.142 120.054 120.200 -0.008 0.000 2.427 365 E HA -0.024 4.326 4.350 0.000 0.000 0.196 365 E C 2.042 178.639 176.600 -0.003 0.000 1.028 365 E CA 0.685 57.081 56.400 -0.007 0.000 0.864 365 E CB -0.178 29.514 29.700 -0.013 0.000 0.813 365 E HN 0.639 nan 8.360 nan 0.000 0.514 366 G N 0.900 109.699 108.800 -0.002 0.000 2.920 366 G HA2 -0.018 3.942 3.960 0.000 0.000 0.208 366 G HA3 -0.018 3.942 3.960 0.000 0.000 0.208 366 G C 0.567 175.469 174.900 0.003 0.000 1.159 366 G CA -0.284 44.816 45.100 0.000 0.000 0.784 366 G HN 0.065 nan 8.290 nan 0.000 0.535 367 L N 0.689 121.915 121.223 0.005 0.000 2.371 367 L HA 0.500 4.840 4.340 0.000 0.000 0.272 367 L C -0.157 176.719 176.870 0.009 0.000 1.124 367 L CA -0.175 54.669 54.840 0.008 0.000 0.816 367 L CB 1.647 43.712 42.059 0.011 0.000 1.129 367 L HN 0.090 nan 8.230 nan 0.000 0.448 368 L N 5.062 126.291 121.223 0.010 0.000 3.263 368 L HA 0.320 4.660 4.340 0.000 0.000 0.349 368 L C -0.990 175.886 176.870 0.011 0.000 1.313 368 L CA 0.028 54.875 54.840 0.010 0.000 0.830 368 L CB 0.553 42.617 42.059 0.008 0.000 1.271 368 L HN 0.356 nan 8.230 nan 0.000 0.596 369 L N -0.949 120.281 121.223 0.013 0.000 2.375 369 L HA 0.579 4.919 4.340 0.000 0.000 0.268 369 L C 1.099 177.979 176.870 0.016 0.000 1.058 369 L CA -0.052 54.796 54.840 0.013 0.000 0.803 369 L CB 1.159 43.225 42.059 0.012 0.000 1.212 369 L HN 0.011 nan 8.230 nan 0.000 0.451 370 S N 0.481 116.190 115.700 0.015 0.000 2.573 370 S HA 0.068 4.538 4.470 0.000 0.000 0.277 370 S C -0.012 174.601 174.600 0.021 0.000 1.346 370 S CA -0.595 57.615 58.200 0.017 0.000 1.034 370 S CB 0.098 63.306 63.200 0.013 0.000 0.879 370 S HN 0.397 nan 8.310 nan 0.000 0.528 371 E N 3.192 123.409 120.200 0.027 0.000 2.558 371 E HA 0.029 4.380 4.350 0.000 0.000 0.255 371 E C -1.983 174.627 176.600 0.017 0.000 0.968 371 E CA -1.076 55.343 56.400 0.031 0.000 0.939 371 E CB -0.267 29.458 29.700 0.043 0.000 0.921 371 E HN 0.319 nan 8.360 nan 0.000 0.477 372 P HA 0.080 nan 4.420 nan 0.000 0.274 372 P C 0.255 177.550 177.300 -0.008 0.000 1.231 372 P CA -0.073 63.027 63.100 0.001 0.000 0.790 372 P CB 0.705 32.404 31.700 -0.002 0.000 0.951 373 T N -3.295 111.252 114.554 -0.011 0.000 3.262 373 T HA 0.302 4.652 4.350 0.000 0.000 0.300 373 T C 0.313 174.998 174.700 -0.026 0.000 0.959 373 T CA -0.211 61.877 62.100 -0.021 0.000 0.936 373 T CB -0.497 68.361 68.868 -0.017 0.000 1.169 373 T HN 0.559 nan 8.240 nan 0.000 0.532 374 S N -0.602 115.089 115.700 -0.015 0.000 2.656 374 S HA 0.607 5.078 4.470 0.000 0.000 0.273 374 S C 0.796 175.400 174.600 0.007 0.000 1.168 374 S CA -0.296 57.895 58.200 -0.015 0.000 0.817 374 S CB 1.143 64.329 63.200 -0.023 0.000 1.146 374 S HN -0.093 nan 8.310 nan 0.000 0.475 375 V N 1.366 121.289 119.914 0.015 0.000 2.287 375 V HA -0.179 3.941 4.120 0.000 0.000 0.248 375 V C 2.529 178.631 176.094 0.013 0.000 1.053 375 V CA 2.586 64.904 62.300 0.029 0.000 1.027 375 V CB -1.454 30.390 31.823 0.034 0.000 0.646 375 V HN 0.901 nan 8.190 nan 0.000 0.447 376 E N 0.522 120.724 120.200 0.003 0.000 2.070 376 E HA -0.236 4.115 4.350 0.000 0.000 0.197 376 E C 2.190 178.791 176.600 0.001 0.000 1.004 376 E CA 1.784 58.184 56.400 0.000 0.000 0.805 376 E CB -0.348 29.350 29.700 -0.004 0.000 0.744 376 E HN 0.728 nan 8.360 nan 0.000 0.451 377 E N 0.163 120.363 120.200 0.000 0.000 2.150 377 E HA -0.117 4.233 4.350 0.000 0.000 0.193 377 E C 2.123 178.724 176.600 0.003 0.000 0.985 377 E CA 0.951 57.352 56.400 0.001 0.000 0.814 377 E CB -0.026 29.674 29.700 -0.000 0.000 0.752 377 E HN 0.069 nan 8.360 nan 0.000 0.466 378 V N 1.697 121.613 119.914 0.004 0.000 2.343 378 V HA -0.251 3.870 4.120 0.000 0.000 0.247 378 V C 2.324 178.420 176.094 0.003 0.000 1.051 378 V CA 1.444 63.746 62.300 0.002 0.000 1.036 378 V CB -0.396 31.427 31.823 0.002 0.000 0.654 378 V HN 0.263 nan 8.190 nan 0.000 0.451 379 L N -0.618 120.608 121.223 0.004 0.000 2.042 379 L HA -0.190 4.150 4.340 0.000 0.000 0.210 379 L C 2.455 179.328 176.870 0.004 0.000 1.076 379 L CA 1.241 56.084 54.840 0.004 0.000 0.749 379 L CB -0.569 41.493 42.059 0.005 0.000 0.893 379 L HN 0.205 nan 8.230 nan 0.000 0.432 380 V N 0.228 120.144 119.914 0.004 0.000 2.261 380 V HA -0.321 3.799 4.120 0.000 0.000 0.246 380 V C 2.285 178.382 176.094 0.005 0.000 1.047 380 V CA 2.064 64.367 62.300 0.004 0.000 1.015 380 V CB -0.325 31.500 31.823 0.003 0.000 0.642 380 V HN 0.317 nan 8.190 nan 0.000 0.446 381 I N 0.124 120.697 120.570 0.006 0.000 2.179 381 I HA -0.261 3.910 4.170 0.000 0.000 0.242 381 I C 2.517 178.639 176.117 0.007 0.000 1.088 381 I CA 2.087 63.391 61.300 0.007 0.000 1.357 381 I CB -0.668 37.337 38.000 0.009 0.000 1.051 381 I HN 0.472 nan 8.210 nan 0.000 0.409 382 D N 1.514 121.917 120.400 0.006 0.000 2.116 382 D HA -0.235 4.405 4.640 0.000 0.000 0.193 382 D C 2.276 178.580 176.300 0.007 0.000 0.998 382 D CA 1.667 55.670 54.000 0.006 0.000 0.836 382 D CB 0.022 40.824 40.800 0.004 0.000 0.951 382 D HN 0.321 nan 8.370 nan 0.000 0.449 383 R N -0.053 120.451 120.500 0.006 0.000 2.096 383 R HA -0.103 4.237 4.340 0.000 0.000 0.235 383 R C 2.436 178.740 176.300 0.007 0.000 1.127 383 R CA 0.808 56.912 56.100 0.006 0.000 0.968 383 R CB -0.122 30.182 30.300 0.006 0.000 0.861 383 R HN 0.004 nan 8.270 nan 0.000 0.440 384 K N 1.048 121.452 120.400 0.007 0.000 2.057 384 K HA -0.035 4.285 4.320 0.000 0.000 0.207 384 K C 1.878 178.482 176.600 0.007 0.000 1.049 384 K CA 1.705 57.996 56.287 0.007 0.000 0.931 384 K CB -0.488 32.016 32.500 0.006 0.000 0.714 384 K HN 0.161 nan 8.250 nan 0.000 0.440 385 A N 0.780 123.605 122.820 0.008 0.000 1.930 385 A HA -0.146 4.174 4.320 0.000 0.000 0.217 385 A C 2.193 179.783 177.584 0.010 0.000 1.175 385 A CA 1.468 53.511 52.037 0.009 0.000 0.627 385 A CB -0.371 18.635 19.000 0.010 0.000 0.815 385 A HN 0.316 nan 8.150 nan 0.000 0.443 386 R N -0.224 120.283 120.500 0.010 0.000 2.073 386 R HA -0.131 4.210 4.340 0.000 0.000 0.234 386 R C 1.671 177.977 176.300 0.011 0.000 1.134 386 R CA 1.531 57.638 56.100 0.012 0.000 0.952 386 R CB -0.451 29.856 30.300 0.012 0.000 0.850 386 R HN 0.462 nan 8.270 nan 0.000 0.433 387 D N 0.099 120.505 120.400 0.009 0.000 2.104 387 D HA -0.132 4.509 4.640 0.000 0.000 0.194 387 D C 1.968 178.273 176.300 0.009 0.000 0.994 387 D CA 1.165 55.170 54.000 0.009 0.000 0.830 387 D CB -0.228 40.577 40.800 0.007 0.000 0.959 387 D HN 0.020 nan 8.370 nan 0.000 0.452 388 V N 1.226 121.145 119.914 0.008 0.000 2.379 388 V HA -0.172 3.948 4.120 0.000 0.000 0.245 388 V C 2.494 178.593 176.094 0.008 0.000 1.044 388 V CA 1.566 63.870 62.300 0.007 0.000 1.036 388 V CB -0.773 31.053 31.823 0.006 0.000 0.664 388 V HN 0.170 nan 8.190 nan 0.000 0.453 389 A N 0.349 123.174 122.820 0.010 0.000 1.883 389 A HA -0.179 4.142 4.320 0.000 0.000 0.217 389 A C 2.458 180.051 177.584 0.014 0.000 1.186 389 A CA 2.333 54.377 52.037 0.011 0.000 0.624 389 A CB -0.930 18.078 19.000 0.013 0.000 0.822 389 A HN 0.568 nan 8.150 nan 0.000 0.444 390 A N -1.042 121.787 122.820 0.015 0.000 1.883 390 A HA -0.243 4.077 4.320 0.000 0.000 0.217 390 A C 2.128 179.720 177.584 0.013 0.000 1.186 390 A CA 1.959 54.006 52.037 0.016 0.000 0.624 390 A CB -0.654 18.355 19.000 0.014 0.000 0.822 390 A HN 0.621 nan 8.150 nan 0.000 0.444 391 Q N -0.642 119.165 119.800 0.011 0.000 2.077 391 Q HA -0.147 4.194 4.340 0.000 0.000 0.206 391 Q C 2.067 178.072 176.000 0.010 0.000 0.989 391 Q CA 2.122 57.930 55.803 0.009 0.000 0.853 391 Q CB -0.372 28.371 28.738 0.007 0.000 0.907 391 Q HN 0.473 nan 8.270 nan 0.000 0.418 392 V N 0.497 120.417 119.914 0.010 0.000 2.626 392 V HA -0.227 3.894 4.120 0.000 0.000 0.252 392 V C 1.942 178.044 176.094 0.012 0.000 1.067 392 V CA 1.270 63.575 62.300 0.009 0.000 1.081 392 V CB -0.492 31.335 31.823 0.006 0.000 0.686 392 V HN 0.345 nan 8.190 nan 0.000 0.468 393 I N 0.601 121.181 120.570 0.016 0.000 2.094 393 I HA -0.196 3.974 4.170 0.000 0.000 0.234 393 I C 2.800 178.929 176.117 0.019 0.000 1.063 393 I CA 1.398 62.712 61.300 0.022 0.000 1.328 393 I CB -0.869 37.148 38.000 0.028 0.000 1.058 393 I HN 0.265 nan 8.210 nan 0.000 0.400 394 A N 0.587 123.417 122.820 0.017 0.000 2.001 394 A HA -0.295 4.025 4.320 0.000 0.000 0.224 394 A C 1.705 179.297 177.584 0.012 0.000 1.203 394 A CA 2.055 54.100 52.037 0.014 0.000 0.667 394 A CB -0.709 18.297 19.000 0.011 0.000 0.823 394 A HN 0.325 nan 8.150 nan 0.000 0.473 395 K N -0.160 120.247 120.400 0.012 0.000 3.173 395 K HA 0.495 4.815 4.320 0.000 0.000 0.255 395 K C -0.094 176.512 176.600 0.010 0.000 1.235 395 K CA 0.131 56.424 56.287 0.010 0.000 1.250 395 K CB -0.370 32.135 32.500 0.008 0.000 1.382 395 K HN 0.685 nan 8.250 nan 0.000 0.421 396 L N 0.000 121.231 121.223 0.013 0.000 2.949 396 L HA 0.000 4.340 4.340 0.000 0.000 0.249 396 L CA 0.000 54.848 54.840 0.014 0.000 0.813 396 L CB 0.000 42.068 42.059 0.015 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502