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 2qzx_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPVAVTLHNE AITYTADITV GSDNQKLNVI VDTGSSDLWI PDSNVIcIPK DATA SEQUENCE WRGDKGDFcK SAGSYSPASS RTSQNLNTRF DIKYGDGSYA KGKLYKDTVG DATA SEQUENCE IGGVSVRDQL FANVWSTSAR KGILGIGFQS GEAEFDYDNL PISLRNQGII DATA SEQUENCE GKAAYSLYLN SAEASTGQII FGGIDKAKYS GSLVDLPITS EKKLTVGLRS DATA SEQUENCE VNVRGRNVDA NXTNVLLDSG TTISYFTRSI VRNILYAIGA QMKFDSAGNK DATA SEQUENCE VYVADcKTSG TIDFQFGNNL KISVPVSEFL FQTYYTSGKP FPKcEVRIRE DATA SEQUENCE SEDNILGDNF LRSAYVVYNL DDKKISMAPV KYTSESDIVA IN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.940 174.900 0.067 0.000 0.946 1 G CA 0.000 45.129 45.100 0.048 0.000 0.502 2 P HA 0.306 nan 4.420 nan 0.000 0.261 2 P C -0.409 176.957 177.300 0.110 0.000 1.173 2 P CA 0.075 63.235 63.100 0.100 0.000 0.760 2 P CB 0.919 32.667 31.700 0.080 0.000 0.783 3 V N 3.770 123.785 119.914 0.168 0.000 2.294 3 V HA 0.455 4.575 4.120 -0.000 0.000 0.272 3 V C 0.450 176.659 176.094 0.192 0.000 1.027 3 V CA -0.696 61.710 62.300 0.176 0.000 0.823 3 V CB 0.832 32.778 31.823 0.205 0.000 1.030 3 V HN 0.623 nan 8.190 nan 0.000 0.457 4 A N 5.601 128.491 122.820 0.116 0.000 2.362 4 A HA 0.717 5.037 4.320 -0.000 0.000 0.276 4 A C -0.379 177.255 177.584 0.084 0.000 1.153 4 A CA -0.232 51.855 52.037 0.083 0.000 0.813 4 A CB 0.631 19.664 19.000 0.055 0.000 1.081 4 A HN 0.631 nan 8.150 nan 0.000 0.507 5 V N 2.663 122.619 119.914 0.069 0.000 2.604 5 V HA 0.367 4.487 4.120 -0.000 0.000 0.305 5 V C 0.338 176.441 176.094 0.016 0.000 1.043 5 V CA -0.524 61.814 62.300 0.063 0.000 0.888 5 V CB 2.102 33.993 31.823 0.114 0.000 0.995 5 V HN 0.916 nan 8.190 nan 0.000 0.429 6 T N 6.356 120.907 114.554 -0.006 0.000 2.814 6 T HA 0.477 4.827 4.350 -0.000 0.000 0.297 6 T C -0.158 174.451 174.700 -0.152 0.000 0.956 6 T CA 0.017 62.061 62.100 -0.094 0.000 1.123 6 T CB 0.139 68.912 68.868 -0.158 0.000 0.902 6 T HN 0.328 nan 8.240 nan 0.000 0.528 7 L N 4.129 125.274 121.223 -0.129 0.000 2.295 7 L HA 0.380 4.720 4.340 -0.000 0.000 0.285 7 L C -0.088 176.702 176.870 -0.134 0.000 1.035 7 L CA -0.831 53.984 54.840 -0.041 0.000 0.806 7 L CB 0.737 42.840 42.059 0.075 0.000 1.214 7 L HN 0.717 nan 8.230 nan 0.000 0.426 8 H N 2.057 121.153 119.070 0.043 0.000 2.685 8 H HA 0.117 4.673 4.556 -0.000 0.000 0.286 8 H C 0.066 175.311 175.328 -0.139 0.000 1.102 8 H CA -0.584 55.448 56.048 -0.027 0.000 1.254 8 H CB 0.283 30.013 29.762 -0.053 0.000 1.397 8 H HN 0.388 nan 8.280 nan 0.000 0.473 9 N N 2.883 121.498 118.700 -0.141 0.000 2.423 9 N HA -0.084 4.656 4.740 -0.000 0.000 0.275 9 N C 0.027 175.318 175.510 -0.365 0.000 1.283 9 N CA 0.294 52.986 53.050 -0.597 0.000 0.932 9 N CB 0.489 38.743 38.487 -0.389 0.000 1.185 9 N HN 0.674 nan 8.380 nan 0.000 0.483 10 E N 3.189 123.155 120.200 -0.389 0.000 2.451 10 E HA 0.246 4.596 4.350 -0.000 0.000 0.194 10 E C 0.561 177.042 176.600 -0.198 0.000 1.027 10 E CA 0.175 56.441 56.400 -0.223 0.000 0.914 10 E CB 0.010 29.603 29.700 -0.178 0.000 1.054 10 E HN 0.750 nan 8.360 nan 0.000 0.461 11 A N 1.172 123.849 122.820 -0.239 0.000 3.553 11 A HA -0.223 4.097 4.320 -0.000 0.000 0.261 11 A C 1.187 178.703 177.584 -0.113 0.000 1.096 11 A CA 1.495 53.451 52.037 -0.135 0.000 1.308 11 A CB -2.192 16.779 19.000 -0.048 0.000 1.084 11 A HN 0.501 nan 8.150 nan 0.000 0.914 12 I N -6.008 114.479 120.570 -0.139 0.000 4.461 12 I HA 0.589 4.759 4.170 -0.000 0.000 0.364 12 I C 0.010 176.093 176.117 -0.056 0.000 1.246 12 I CA 0.455 61.720 61.300 -0.058 0.000 1.230 12 I CB 0.851 38.859 38.000 0.014 0.000 1.929 12 I HN 0.339 nan 8.210 nan 0.000 0.660 13 T N -0.390 114.064 114.554 -0.166 0.000 2.663 13 T HA 0.549 4.899 4.350 -0.000 0.000 0.302 13 T C -2.297 172.211 174.700 -0.321 0.000 1.523 13 T CA -0.267 61.776 62.100 -0.095 0.000 1.011 13 T CB 1.273 70.089 68.868 -0.086 0.000 1.841 13 T HN 0.107 nan 8.240 nan 0.000 0.462 14 Y N 0.956 121.221 120.300 -0.057 0.000 2.313 14 Y HA 0.473 5.023 4.550 -0.000 0.000 0.320 14 Y C 0.321 176.188 175.900 -0.055 0.000 1.171 14 Y CA -0.739 57.329 58.100 -0.053 0.000 1.093 14 Y CB 2.008 40.428 38.460 -0.067 0.000 1.224 14 Y HN 0.780 nan 8.280 nan 0.000 0.421 15 T N -0.211 114.384 114.554 0.069 0.000 2.949 15 T HA 1.000 5.350 4.350 -0.000 0.000 0.287 15 T C -0.421 174.348 174.700 0.116 0.000 1.034 15 T CA -0.800 61.325 62.100 0.042 0.000 1.018 15 T CB 2.207 71.063 68.868 -0.021 0.000 1.135 15 T HN 0.824 nan 8.240 nan 0.000 0.532 16 A N 0.790 123.650 122.820 0.067 0.000 2.515 16 A HA 0.648 4.968 4.320 -0.000 0.000 0.298 16 A C -1.262 176.344 177.584 0.037 0.000 1.059 16 A CA -0.929 51.165 52.037 0.096 0.000 0.698 16 A CB 1.295 20.323 19.000 0.047 0.000 1.289 16 A HN 0.831 nan 8.150 nan 0.000 0.404 17 D N 1.617 122.055 120.400 0.062 0.000 2.264 17 D HA 0.559 5.199 4.640 -0.000 0.000 0.250 17 D C 0.055 176.336 176.300 -0.032 0.000 1.113 17 D CA 0.491 54.485 54.000 -0.009 0.000 0.871 17 D CB 1.479 42.285 40.800 0.010 0.000 1.167 17 D HN 0.650 nan 8.370 nan 0.000 0.447 18 I N -2.040 118.483 120.570 -0.077 0.000 3.174 18 I HA 0.651 4.821 4.170 -0.000 0.000 0.313 18 I C -0.642 175.409 176.117 -0.109 0.000 1.155 18 I CA -0.876 60.365 61.300 -0.098 0.000 0.977 18 I CB 2.532 40.446 38.000 -0.143 0.000 1.248 18 I HN 0.205 nan 8.210 nan 0.000 0.453 19 T N 0.481 114.966 114.554 -0.116 0.000 2.876 19 T HA 0.807 5.157 4.350 -0.000 0.000 0.289 19 T C -0.790 173.820 174.700 -0.150 0.000 1.014 19 T CA -0.715 61.321 62.100 -0.106 0.000 0.986 19 T CB 1.806 70.635 68.868 -0.065 0.000 1.021 19 T HN 0.558 nan 8.240 nan 0.000 0.458 20 V N 1.292 121.119 119.914 -0.146 0.000 2.709 20 V HA 0.902 5.022 4.120 -0.000 0.000 0.308 20 V C 0.646 176.731 176.094 -0.015 0.000 1.062 20 V CA 0.178 62.357 62.300 -0.203 0.000 0.901 20 V CB 0.963 32.493 31.823 -0.488 0.000 1.003 20 V HN 1.675 nan 8.190 nan 0.000 0.425 21 G N 3.365 112.186 108.800 0.035 0.000 2.699 21 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.686 21 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.686 21 G C 0.586 175.528 174.900 0.069 0.000 1.301 21 G CA 0.095 45.272 45.100 0.128 0.000 0.816 21 G HN 1.632 nan 8.290 nan 0.000 0.595 22 S N -0.744 115.001 115.700 0.074 0.000 2.469 22 S HA -0.075 4.395 4.470 -0.000 0.000 0.238 22 S C 1.411 176.030 174.600 0.031 0.000 0.998 22 S CA 1.958 60.186 58.200 0.046 0.000 0.957 22 S CB -0.062 63.166 63.200 0.046 0.000 0.764 22 S HN 1.199 nan 8.310 nan 0.000 0.514 23 D N 0.642 121.063 120.400 0.035 0.000 2.363 23 D HA 0.067 4.707 4.640 -0.000 0.000 0.214 23 D C -0.216 176.092 176.300 0.013 0.000 1.093 23 D CA -0.381 53.630 54.000 0.019 0.000 0.837 23 D CB -1.598 39.211 40.800 0.014 0.000 0.948 23 D HN 0.538 nan 8.370 nan 0.000 0.507 24 N N 1.206 119.914 118.700 0.014 0.000 2.714 24 N HA -0.195 4.545 4.740 -0.000 0.000 0.253 24 N C -0.839 174.666 175.510 -0.009 0.000 1.024 24 N CA 0.105 53.153 53.050 -0.004 0.000 0.726 24 N CB -0.928 37.553 38.487 -0.011 0.000 0.908 24 N HN 0.455 nan 8.380 nan 0.000 0.542 25 Q N 0.938 120.744 119.800 0.009 0.000 2.263 25 Q HA 0.046 4.386 4.340 -0.000 0.000 0.289 25 Q C 0.025 176.006 176.000 -0.031 0.000 1.061 25 Q CA 0.578 56.385 55.803 0.007 0.000 0.927 25 Q CB 0.638 29.414 28.738 0.062 0.000 1.154 25 Q HN 0.228 nan 8.270 nan 0.000 0.378 26 K N 2.844 123.221 120.400 -0.038 0.000 2.249 26 K HA 0.437 4.757 4.320 -0.000 0.000 0.280 26 K C -0.774 175.781 176.600 -0.076 0.000 1.033 26 K CA -0.190 56.061 56.287 -0.059 0.000 0.946 26 K CB 0.587 33.056 32.500 -0.052 0.000 1.005 26 K HN 0.310 nan 8.250 nan 0.000 0.469 27 L N 1.905 123.066 121.223 -0.103 0.000 2.466 27 L HA 0.293 4.633 4.340 -0.000 0.000 0.258 27 L C -0.748 176.038 176.870 -0.140 0.000 0.973 27 L CA -0.678 54.086 54.840 -0.126 0.000 0.826 27 L CB 2.063 44.028 42.059 -0.156 0.000 1.372 27 L HN 0.611 nan 8.230 nan 0.000 0.409 28 N N 1.683 120.292 118.700 -0.151 0.000 2.392 28 N HA 0.712 5.452 4.740 -0.000 0.000 0.283 28 N C -1.382 174.018 175.510 -0.183 0.000 1.003 28 N CA -0.259 52.700 53.050 -0.151 0.000 0.892 28 N CB 2.100 40.490 38.487 -0.162 0.000 1.193 28 N HN 0.480 nan 8.380 nan 0.000 0.487 29 V N 1.206 121.014 119.914 -0.176 0.000 3.040 29 V HA 0.612 4.732 4.120 -0.000 0.000 0.312 29 V C 0.084 176.073 176.094 -0.174 0.000 1.115 29 V CA -1.026 61.135 62.300 -0.232 0.000 0.998 29 V CB 1.517 33.170 31.823 -0.284 0.000 1.042 29 V HN 0.479 nan 8.190 nan 0.000 0.433 30 I N 2.512 122.959 120.570 -0.204 0.000 2.471 30 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 30 I C -0.060 175.986 176.117 -0.118 0.000 1.079 30 I CA -0.333 60.884 61.300 -0.139 0.000 1.398 30 I CB 1.489 39.397 38.000 -0.155 0.000 1.403 30 I HN 0.466 nan 8.210 nan 0.000 0.530 31 V N 5.781 125.654 119.914 -0.069 0.000 2.427 31 V HA 0.089 4.209 4.120 -0.000 0.000 0.268 31 V C -0.134 175.906 176.094 -0.090 0.000 1.046 31 V CA -0.011 62.236 62.300 -0.088 0.000 0.970 31 V CB 0.975 32.742 31.823 -0.093 0.000 1.001 31 V HN 0.644 nan 8.190 nan 0.000 0.476 32 D N 3.189 123.532 120.400 -0.095 0.000 2.462 32 D HA 0.263 4.903 4.640 -0.000 0.000 0.245 32 D C 1.175 177.430 176.300 -0.075 0.000 1.122 32 D CA -0.107 53.854 54.000 -0.065 0.000 0.864 32 D CB 1.862 42.642 40.800 -0.033 0.000 1.098 32 D HN 0.595 nan 8.370 nan 0.000 0.541 33 T N -0.002 114.486 114.554 -0.109 0.000 3.072 33 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 33 T C 1.561 176.240 174.700 -0.035 0.000 1.127 33 T CA 0.505 62.520 62.100 -0.142 0.000 1.107 33 T CB 0.055 68.765 68.868 -0.264 0.000 0.910 33 T HN 0.322 nan 8.240 nan 0.000 0.513 34 G N 0.229 109.042 108.800 0.021 0.000 3.448 34 G HA2 0.443 4.403 3.960 -0.000 0.000 0.261 34 G HA3 0.443 4.403 3.960 -0.000 0.000 0.261 34 G C 0.059 175.037 174.900 0.130 0.000 1.173 34 G CA -0.072 45.073 45.100 0.075 0.000 0.835 34 G HN 0.611 nan 8.290 nan 0.000 0.534 35 S N -1.599 114.180 115.700 0.131 0.000 2.671 35 S HA 0.630 5.100 4.470 -0.000 0.000 0.277 35 S C 0.277 174.972 174.600 0.158 0.000 1.165 35 S CA -0.141 58.185 58.200 0.211 0.000 0.822 35 S CB 1.604 64.996 63.200 0.321 0.000 1.150 35 S HN -0.030 nan 8.310 nan 0.000 0.479 36 S N 0.619 116.436 115.700 0.194 0.000 2.817 36 S HA 0.332 4.802 4.470 -0.000 0.000 0.262 36 S C -1.044 173.674 174.600 0.196 0.000 1.051 36 S CA -0.449 57.838 58.200 0.145 0.000 1.185 36 S CB 0.193 63.456 63.200 0.105 0.000 1.152 36 S HN 0.704 nan 8.310 nan 0.000 0.653 37 D N 1.913 122.490 120.400 0.295 0.000 2.248 37 D HA 0.420 5.060 4.640 -0.000 0.000 0.246 37 D C -0.878 175.587 176.300 0.276 0.000 1.027 37 D CA -0.477 53.725 54.000 0.336 0.000 0.853 37 D CB 2.349 43.382 40.800 0.388 0.000 1.243 37 D HN 0.112 nan 8.370 nan 0.000 0.462 38 L N 3.496 124.833 121.223 0.190 0.000 2.289 38 L HA 0.498 4.837 4.340 -0.000 0.000 0.285 38 L C -1.067 175.907 176.870 0.174 0.000 1.049 38 L CA -0.491 54.411 54.840 0.104 0.000 0.804 38 L CB 0.719 42.798 42.059 0.035 0.000 1.195 38 L HN 0.438 nan 8.230 nan 0.000 0.428 39 W N 7.022 128.329 121.300 0.011 0.000 3.129 39 W HA 0.634 5.294 4.660 -0.000 0.000 0.333 39 W C -1.813 174.712 176.519 0.009 0.000 1.141 39 W CA -1.208 56.153 57.345 0.027 0.000 1.224 39 W CB 0.612 30.119 29.460 0.077 0.000 1.393 39 W HN 0.726 nan 8.180 nan 0.000 0.499 40 I N 1.407 122.100 120.570 0.206 0.000 2.740 40 I HA 0.649 4.819 4.170 -0.000 0.000 0.303 40 I C -2.428 173.867 176.117 0.295 0.000 1.044 40 I CA -3.098 58.195 61.300 -0.012 0.000 1.064 40 I CB 2.390 40.282 38.000 -0.180 0.000 1.249 40 I HN -0.001 nan 8.210 nan 0.000 0.433 41 P HA 0.106 nan 4.420 nan 0.000 0.275 41 P C -1.073 176.347 177.300 0.200 0.000 1.227 41 P CA 0.187 63.442 63.100 0.258 0.000 0.781 41 P CB 1.190 32.970 31.700 0.134 0.000 0.906 42 D N 1.127 121.649 120.400 0.202 0.000 2.358 42 D HA 0.069 4.709 4.640 -0.000 0.000 0.244 42 D C 1.268 177.620 176.300 0.086 0.000 1.163 42 D CA -0.210 53.885 54.000 0.157 0.000 0.945 42 D CB 0.717 41.619 40.800 0.170 0.000 1.152 42 D HN 0.130 nan 8.370 nan 0.000 0.451 43 S N 0.993 116.715 115.700 0.038 0.000 2.381 43 S HA -0.195 4.275 4.470 -0.000 0.000 0.230 43 S C 0.861 175.476 174.600 0.024 0.000 1.052 43 S CA 1.171 59.377 58.200 0.011 0.000 1.068 43 S CB -0.305 62.883 63.200 -0.019 0.000 0.918 43 S HN 0.568 nan 8.310 nan 0.000 0.448 44 N N 1.286 120.014 118.700 0.046 0.000 2.546 44 N HA 0.212 4.952 4.740 -0.000 0.000 0.286 44 N C -0.539 175.024 175.510 0.089 0.000 1.259 44 N CA -0.017 53.066 53.050 0.055 0.000 0.939 44 N CB 0.867 39.388 38.487 0.056 0.000 1.243 44 N HN 0.175 nan 8.380 nan 0.000 0.511 45 V N 1.376 121.337 119.914 0.078 0.000 2.673 45 V HA 0.127 4.247 4.120 -0.000 0.000 0.303 45 V C 0.292 176.400 176.094 0.024 0.000 1.046 45 V CA -0.102 62.246 62.300 0.081 0.000 1.126 45 V CB 0.444 32.302 31.823 0.058 0.000 0.934 45 V HN 0.166 nan 8.190 nan 0.000 0.487 46 I N 6.986 127.571 120.570 0.025 0.000 2.312 46 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 46 I C -0.039 176.005 176.117 -0.122 0.000 1.031 46 I CA -0.230 61.063 61.300 -0.012 0.000 1.293 46 I CB 0.603 38.637 38.000 0.058 0.000 1.403 46 I HN 0.536 nan 8.210 nan 0.000 0.484 47 c N 7.718 126.208 118.600 -0.184 0.000 2.256 47 c HA 0.400 4.970 4.570 -0.000 0.000 0.333 47 c C 0.720 174.747 174.090 -0.104 0.000 1.183 47 c CA -0.793 55.312 56.329 -0.374 0.000 1.692 47 c CB -1.299 40.677 42.510 -0.889 0.000 2.274 47 c HN 0.538 nan 8.230 nan 0.000 0.509 48 I N 5.573 126.139 120.570 -0.005 0.000 2.416 48 I HA 0.181 4.351 4.170 -0.000 0.000 0.288 48 I C -2.035 174.296 176.117 0.357 0.000 1.051 48 I CA -1.419 59.965 61.300 0.140 0.000 1.375 48 I CB 0.858 38.887 38.000 0.048 0.000 1.407 48 I HN 0.262 nan 8.210 nan 0.000 0.516 49 P HA 0.075 nan 4.420 nan 0.000 0.271 49 P C -0.048 177.317 177.300 0.109 0.000 1.220 49 P CA 0.009 63.212 63.100 0.171 0.000 0.768 49 P CB 0.972 32.742 31.700 0.116 0.000 0.848 50 K N 2.253 122.693 120.400 0.067 0.000 2.412 50 K HA 0.114 4.434 4.320 -0.000 0.000 0.201 50 K C -0.274 176.441 176.600 0.192 0.000 1.275 50 K CA 0.001 56.385 56.287 0.162 0.000 0.910 50 K CB 0.161 32.816 32.500 0.258 0.000 1.346 50 K HN 0.232 nan 8.250 nan 0.000 0.490 51 W N 2.916 124.113 121.300 -0.172 0.000 2.303 51 W HA 0.366 5.026 4.660 -0.000 0.000 0.334 51 W C 0.001 176.436 176.519 -0.141 0.000 1.197 51 W CA -0.585 56.671 57.345 -0.147 0.000 1.262 51 W CB 0.591 29.937 29.460 -0.190 0.000 1.153 51 W HN -0.064 nan 8.180 nan 0.000 0.596 52 R N 1.603 122.168 120.500 0.109 0.000 2.370 52 R HA 0.390 4.729 4.340 -0.000 0.000 0.309 52 R C 0.850 177.188 176.300 0.063 0.000 1.059 52 R CA 0.914 57.048 56.100 0.057 0.000 0.981 52 R CB 0.151 30.471 30.300 0.034 0.000 0.972 52 R HN 0.903 nan 8.270 nan 0.000 0.437 53 G N 2.442 111.257 108.800 0.025 0.000 2.380 53 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.197 53 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.197 53 G C -0.150 174.726 174.900 -0.041 0.000 1.001 53 G CA -0.591 44.516 45.100 0.011 0.000 0.668 53 G HN 0.553 nan 8.290 nan 0.000 0.483 54 D N 2.138 122.460 120.400 -0.130 0.000 2.455 54 D HA 0.530 5.170 4.640 -0.000 0.000 0.241 54 D C 0.530 176.832 176.300 0.004 0.000 1.138 54 D CA 0.965 54.796 54.000 -0.281 0.000 0.877 54 D CB 1.147 41.519 40.800 -0.712 0.000 1.187 54 D HN 0.787 nan 8.370 nan 0.000 0.451 55 K N -0.325 120.175 120.400 0.165 0.000 2.622 55 K HA 0.600 4.920 4.320 -0.000 0.000 0.273 55 K C 0.117 176.842 176.600 0.208 0.000 0.957 55 K CA -0.650 55.745 56.287 0.180 0.000 0.861 55 K CB 0.822 33.379 32.500 0.095 0.000 1.405 55 K HN 0.512 nan 8.250 nan 0.000 0.406 56 G N 1.291 110.178 108.800 0.146 0.000 2.539 56 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.256 56 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.256 56 G C -1.159 173.773 174.900 0.052 0.000 1.233 56 G CA 0.227 45.380 45.100 0.088 0.000 0.936 56 G HN 0.819 nan 8.290 nan 0.000 0.571 57 D N 1.527 121.926 120.400 -0.001 0.000 2.943 57 D HA 0.335 4.975 4.640 -0.000 0.000 0.249 57 D C 1.423 177.646 176.300 -0.128 0.000 1.231 57 D CA 0.199 54.133 54.000 -0.110 0.000 0.979 57 D CB -0.528 40.225 40.800 -0.078 0.000 1.053 57 D HN 0.483 nan 8.370 nan 0.000 0.504 58 F N -0.173 119.759 119.950 -0.030 0.000 2.641 58 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 58 F C 1.779 177.536 175.800 -0.072 0.000 1.146 58 F CA -0.367 57.599 58.000 -0.057 0.000 1.464 58 F CB -0.836 38.124 39.000 -0.068 0.000 1.101 58 F HN 0.237 nan 8.300 nan 0.000 0.585 59 c N 0.218 118.423 118.600 -0.657 0.000 3.065 59 c HA 0.345 4.914 4.570 -0.000 0.000 0.285 59 c C 1.808 175.777 174.090 -0.202 0.000 1.257 59 c CA 0.106 56.193 56.329 -0.405 0.000 1.691 59 c CB -1.181 41.013 42.510 -0.527 0.000 2.089 59 c HN 0.599 nan 8.230 nan 0.000 0.630 60 K N 1.880 122.175 120.400 -0.175 0.000 2.440 60 K HA 0.183 4.503 4.320 -0.000 0.000 0.206 60 K C 1.372 177.923 176.600 -0.083 0.000 1.025 60 K CA 0.928 57.153 56.287 -0.102 0.000 1.135 60 K CB -0.077 32.377 32.500 -0.076 0.000 0.856 60 K HN 0.451 nan 8.250 nan 0.000 0.502 61 S N 0.297 115.948 115.700 -0.082 0.000 2.423 61 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 61 S C 1.807 176.360 174.600 -0.078 0.000 1.014 61 S CA 0.568 58.730 58.200 -0.063 0.000 0.965 61 S CB -0.087 63.086 63.200 -0.045 0.000 0.785 61 S HN 0.390 nan 8.310 nan 0.000 0.495 62 A N 0.882 123.643 122.820 -0.098 0.000 2.462 62 A HA 0.649 4.969 4.320 -0.000 0.000 0.261 62 A C 1.079 178.598 177.584 -0.107 0.000 1.323 62 A CA 0.094 52.062 52.037 -0.114 0.000 0.913 62 A CB -1.045 17.870 19.000 -0.142 0.000 1.028 62 A HN 1.534 nan 8.150 nan 0.000 0.511 63 G N -1.088 107.662 108.800 -0.084 0.000 2.612 63 G HA2 0.355 4.315 3.960 -0.000 0.000 0.686 63 G HA3 0.355 4.315 3.960 -0.000 0.000 0.686 63 G C -0.359 174.510 174.900 -0.051 0.000 1.274 63 G CA -0.224 44.836 45.100 -0.066 0.000 0.849 63 G HN 1.818 nan 8.290 nan 0.000 0.595 64 S N -1.161 114.527 115.700 -0.018 0.000 2.607 64 S HA 0.738 5.208 4.470 -0.000 0.000 0.273 64 S C -1.217 173.435 174.600 0.086 0.000 1.148 64 S CA -0.732 57.483 58.200 0.025 0.000 0.833 64 S CB 2.303 65.513 63.200 0.018 0.000 1.130 64 S HN 2.001 nan 8.310 nan 0.000 0.470 65 Y N 1.216 121.492 120.300 -0.040 0.000 2.360 65 Y HA 0.705 5.255 4.550 -0.000 0.000 0.337 65 Y C -0.207 175.673 175.900 -0.034 0.000 1.039 65 Y CA -0.789 57.283 58.100 -0.047 0.000 1.109 65 Y CB 1.966 40.403 38.460 -0.038 0.000 1.201 65 Y HN 0.845 nan 8.280 nan 0.000 0.458 66 S N 8.379 123.749 115.700 -0.550 0.000 2.532 66 S HA 0.379 4.849 4.470 -0.000 0.000 0.256 66 S C -2.140 171.990 174.600 -0.783 0.000 1.298 66 S CA -1.668 56.221 58.200 -0.520 0.000 1.166 66 S CB 0.728 63.790 63.200 -0.229 0.000 1.022 66 S HN 0.609 nan 8.310 nan 0.000 0.480 67 P HA -0.179 nan 4.420 nan 0.000 0.216 67 P C 1.499 178.668 177.300 -0.218 0.000 1.154 67 P CA 1.783 64.517 63.100 -0.609 0.000 0.865 67 P CB 0.140 31.628 31.700 -0.354 0.000 0.789 68 A N 0.084 122.803 122.820 -0.168 0.000 1.865 68 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 68 A C 2.314 179.861 177.584 -0.062 0.000 1.191 68 A CA 2.633 54.625 52.037 -0.075 0.000 0.623 68 A CB -1.749 17.214 19.000 -0.061 0.000 0.826 68 A HN 0.361 nan 8.150 nan 0.000 0.444 69 S N -1.026 114.620 115.700 -0.090 0.000 2.595 69 S HA 0.079 4.549 4.470 -0.000 0.000 0.235 69 S C 0.793 175.380 174.600 -0.022 0.000 0.974 69 S CA 0.720 58.889 58.200 -0.051 0.000 0.942 69 S CB -0.486 62.680 63.200 -0.057 0.000 0.766 69 S HN 0.408 nan 8.310 nan 0.000 0.536 70 S N 0.521 116.212 115.700 -0.015 0.000 2.438 70 S HA 0.456 4.926 4.470 -0.000 0.000 0.316 70 S C 0.924 175.559 174.600 0.059 0.000 1.084 70 S CA -0.912 57.318 58.200 0.050 0.000 1.107 70 S CB 0.743 64.021 63.200 0.130 0.000 0.981 70 S HN 0.460 nan 8.310 nan 0.000 0.466 71 R N 1.698 122.228 120.500 0.051 0.000 2.120 71 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 71 R C 1.919 178.258 176.300 0.065 0.000 1.123 71 R CA 1.888 58.016 56.100 0.047 0.000 0.975 71 R CB -0.370 29.951 30.300 0.035 0.000 0.866 71 R HN 0.777 nan 8.270 nan 0.000 0.446 72 T N -1.512 113.093 114.554 0.084 0.000 3.107 72 T HA 0.049 4.399 4.350 -0.000 0.000 0.249 72 T C 0.701 175.488 174.700 0.145 0.000 1.096 72 T CA -0.068 62.090 62.100 0.097 0.000 1.012 72 T CB -0.019 68.903 68.868 0.089 0.000 0.977 72 T HN 0.112 nan 8.240 nan 0.000 0.527 73 S N 1.211 117.021 115.700 0.184 0.000 2.537 73 S HA 0.148 4.618 4.470 -0.000 0.000 0.286 73 S C -0.244 174.492 174.600 0.226 0.000 1.299 73 S CA -0.731 57.640 58.200 0.285 0.000 1.067 73 S CB 0.706 64.089 63.200 0.306 0.000 0.864 73 S HN 0.650 nan 8.310 nan 0.000 0.494 74 Q N 2.309 122.246 119.800 0.228 0.000 2.327 74 Q HA 0.286 4.626 4.340 -0.000 0.000 0.270 74 Q C -1.234 174.724 176.000 -0.069 0.000 1.022 74 Q CA -0.666 55.182 55.803 0.075 0.000 0.773 74 Q CB 0.993 29.751 28.738 0.034 0.000 1.251 74 Q HN 0.807 nan 8.270 nan 0.000 0.457 75 N N 4.532 123.096 118.700 -0.227 0.000 2.422 75 N HA 0.168 4.908 4.740 -0.000 0.000 0.264 75 N C -0.075 175.189 175.510 -0.409 0.000 1.063 75 N CA 0.082 52.749 53.050 -0.638 0.000 0.959 75 N CB 0.938 39.152 38.487 -0.455 0.000 1.087 75 N HN 0.775 nan 8.380 nan 0.000 0.483 76 L N 2.502 123.455 121.223 -0.450 0.000 2.628 76 L HA 0.194 4.534 4.340 -0.000 0.000 0.229 76 L C 0.304 177.056 176.870 -0.196 0.000 1.137 76 L CA -0.180 54.509 54.840 -0.251 0.000 0.909 76 L CB -0.343 41.597 42.059 -0.198 0.000 1.137 76 L HN 0.534 nan 8.230 nan 0.000 0.470 77 N N 1.619 120.179 118.700 -0.233 0.000 2.689 77 N HA -0.152 4.588 4.740 -0.000 0.000 0.263 77 N C -0.430 175.035 175.510 -0.075 0.000 0.987 77 N CA 1.140 54.106 53.050 -0.140 0.000 0.782 77 N CB -1.025 37.397 38.487 -0.108 0.000 0.903 77 N HN 0.274 nan 8.380 nan 0.000 0.547 78 T N 0.436 114.962 114.554 -0.047 0.000 2.952 78 T HA 0.344 4.694 4.350 -0.000 0.000 0.305 78 T C 0.318 175.073 174.700 0.093 0.000 1.064 78 T CA -0.742 61.379 62.100 0.034 0.000 1.008 78 T CB 2.190 71.104 68.868 0.076 0.000 1.078 78 T HN 0.094 nan 8.240 nan 0.000 0.459 79 R N 1.350 121.919 120.500 0.115 0.000 2.441 79 R HA 0.593 4.933 4.340 -0.000 0.000 0.284 79 R C -1.027 175.404 176.300 0.218 0.000 1.070 79 R CA -0.533 55.662 56.100 0.158 0.000 1.047 79 R CB 0.796 31.163 30.300 0.111 0.000 1.016 79 R HN 0.533 nan 8.270 nan 0.000 0.477 80 F N 1.886 121.879 119.950 0.071 0.000 2.520 80 F HA 0.383 4.910 4.527 -0.000 0.000 0.322 80 F C -1.066 174.735 175.800 0.002 0.000 1.103 80 F CA -0.693 57.324 58.000 0.028 0.000 0.926 80 F CB 1.727 40.745 39.000 0.029 0.000 1.154 80 F HN 0.400 nan 8.300 nan 0.000 0.453 81 D N 6.717 126.584 120.400 -0.890 0.000 2.990 81 D HA 0.421 5.061 4.640 -0.000 0.000 0.227 81 D C -1.351 174.392 176.300 -0.928 0.000 1.249 81 D CA -0.128 53.460 54.000 -0.687 0.000 0.891 81 D CB 2.870 43.466 40.800 -0.340 0.000 1.647 81 D HN 0.649 nan 8.370 nan 0.000 0.530 82 I N 1.021 121.145 120.570 -0.745 0.000 2.656 82 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 82 I C -1.448 174.336 176.117 -0.555 0.000 1.144 82 I CA -0.531 60.381 61.300 -0.647 0.000 1.038 82 I CB 1.868 39.513 38.000 -0.592 0.000 1.244 82 I HN 0.072 nan 8.210 nan 0.000 0.420 83 K N 5.817 125.913 120.400 -0.506 0.000 2.267 83 K HA 0.578 4.898 4.320 -0.000 0.000 0.246 83 K C -1.826 174.496 176.600 -0.464 0.000 0.954 83 K CA -0.620 55.456 56.287 -0.352 0.000 0.824 83 K CB 2.159 34.556 32.500 -0.172 0.000 1.167 83 K HN 0.333 nan 8.250 nan 0.000 0.431 84 Y N -1.333 119.007 120.300 0.067 0.000 2.562 84 Y HA 0.249 4.799 4.550 -0.000 0.000 0.343 84 Y C 1.474 177.396 175.900 0.038 0.000 1.025 84 Y CA -0.754 57.385 58.100 0.065 0.000 1.082 84 Y CB 1.518 40.039 38.460 0.101 0.000 1.264 84 Y HN 0.831 nan 8.280 nan 0.000 0.478 85 G N 0.120 109.039 108.800 0.198 0.000 2.485 85 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 85 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 85 G C 0.736 175.656 174.900 0.034 0.000 1.115 85 G CA 1.359 46.492 45.100 0.055 0.000 0.751 85 G HN 0.765 nan 8.290 nan 0.000 0.567 86 D N -1.049 119.411 120.400 0.100 0.000 2.328 86 D HA 0.263 4.903 4.640 -0.000 0.000 0.226 86 D C 1.702 178.073 176.300 0.119 0.000 1.066 86 D CA 0.572 54.627 54.000 0.092 0.000 0.861 86 D CB -0.431 40.450 40.800 0.135 0.000 0.912 86 D HN 0.468 nan 8.370 nan 0.000 0.521 87 G N -0.269 108.612 108.800 0.134 0.000 2.253 87 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.251 87 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.251 87 G C 0.499 175.534 174.900 0.225 0.000 0.998 87 G CA 0.349 45.535 45.100 0.144 0.000 0.621 87 G HN 0.648 nan 8.290 nan 0.000 0.524 88 S N 0.157 116.007 115.700 0.251 0.000 2.580 88 S HA 0.613 5.082 4.470 -0.000 0.000 0.266 88 S C -0.019 174.781 174.600 0.333 0.000 1.354 88 S CA 0.914 59.267 58.200 0.256 0.000 1.008 88 S CB 0.400 63.764 63.200 0.275 0.000 0.898 88 S HN 1.827 nan 8.310 nan 0.000 0.555 89 Y N -1.147 119.248 120.300 0.158 0.000 2.713 89 Y HA 0.721 5.271 4.550 -0.000 0.000 0.335 89 Y C -1.084 174.721 175.900 -0.158 0.000 1.222 89 Y CA -0.941 57.139 58.100 -0.033 0.000 1.061 89 Y CB 0.646 39.025 38.460 -0.135 0.000 1.314 89 Y HN 0.785 nan 8.280 nan 0.000 0.453 90 A N 1.767 124.495 122.820 -0.152 0.000 2.549 90 A HA 0.859 5.179 4.320 -0.000 0.000 0.297 90 A C -1.742 175.669 177.584 -0.288 0.000 1.061 90 A CA -1.142 50.598 52.037 -0.494 0.000 0.690 90 A CB 1.971 20.212 19.000 -1.264 0.000 1.287 90 A HN 0.685 nan 8.150 nan 0.000 0.402 91 K N 0.478 120.688 120.400 -0.318 0.000 2.468 91 K HA 0.719 5.039 4.320 -0.000 0.000 0.252 91 K C -0.103 176.481 176.600 -0.028 0.000 0.932 91 K CA -0.329 55.859 56.287 -0.163 0.000 0.794 91 K CB 2.703 35.086 32.500 -0.195 0.000 1.241 91 K HN 1.241 nan 8.250 nan 0.000 0.428 92 G N 1.527 110.526 108.800 0.332 0.000 2.500 92 G HA2 0.429 4.389 3.960 -0.000 0.000 0.299 92 G HA3 0.429 4.389 3.960 -0.000 0.000 0.299 92 G C -1.800 173.361 174.900 0.436 0.000 1.242 92 G CA -0.695 44.701 45.100 0.494 0.000 0.859 92 G HN 0.272 nan 8.290 nan 0.000 0.481 93 K N -0.203 120.426 120.400 0.382 0.000 2.375 93 K HA 0.692 5.012 4.320 -0.000 0.000 0.249 93 K C -0.392 176.359 176.600 0.252 0.000 0.942 93 K CA -0.526 55.939 56.287 0.295 0.000 0.806 93 K CB 2.243 34.922 32.500 0.298 0.000 1.227 93 K HN 0.386 nan 8.250 nan 0.000 0.430 94 L N 2.773 124.043 121.223 0.078 0.000 2.417 94 L HA 0.391 4.731 4.340 -0.000 0.000 0.268 94 L C -0.665 176.086 176.870 -0.199 0.000 1.158 94 L CA -0.253 54.541 54.840 -0.076 0.000 0.819 94 L CB 0.125 42.140 42.059 -0.073 0.000 1.112 94 L HN 0.518 nan 8.230 nan 0.000 0.458 95 Y N 0.998 120.978 120.300 -0.534 0.000 2.625 95 Y HA 0.437 4.987 4.550 -0.000 0.000 0.338 95 Y C -0.497 175.018 175.900 -0.641 0.000 1.123 95 Y CA -1.057 56.699 58.100 -0.573 0.000 1.046 95 Y CB 2.052 40.073 38.460 -0.732 0.000 1.299 95 Y HN 0.358 nan 8.280 nan 0.000 0.464 96 K N 1.544 121.864 120.400 -0.134 0.000 2.397 96 K HA 0.508 4.828 4.320 -0.000 0.000 0.253 96 K C -1.671 175.051 176.600 0.204 0.000 0.932 96 K CA -0.791 55.501 56.287 0.009 0.000 0.795 96 K CB 2.242 34.751 32.500 0.015 0.000 1.159 96 K HN 0.610 nan 8.250 nan 0.000 0.424 97 D N 0.086 120.696 120.400 0.350 0.000 2.692 97 D HA 0.173 4.813 4.640 -0.000 0.000 0.290 97 D C -1.163 175.245 176.300 0.180 0.000 1.281 97 D CA -0.336 53.858 54.000 0.323 0.000 0.804 97 D CB 2.176 43.277 40.800 0.501 0.000 1.331 97 D HN 0.268 nan 8.370 nan 0.000 0.432 98 T N 0.639 115.255 114.554 0.104 0.000 2.851 98 T HA 0.444 4.794 4.350 -0.000 0.000 0.298 98 T C -0.152 174.525 174.700 -0.038 0.000 0.977 98 T CA -0.142 61.979 62.100 0.034 0.000 1.126 98 T CB 0.555 69.441 68.868 0.029 0.000 0.916 98 T HN 0.098 nan 8.240 nan 0.000 0.529 99 V N 2.950 122.825 119.914 -0.066 0.000 2.540 99 V HA 0.757 4.877 4.120 -0.000 0.000 0.302 99 V C 0.565 176.598 176.094 -0.103 0.000 1.035 99 V CA -0.791 61.428 62.300 -0.135 0.000 0.873 99 V CB 2.019 33.739 31.823 -0.172 0.000 0.992 99 V HN 1.003 nan 8.190 nan 0.000 0.428 100 G N 3.640 112.378 108.800 -0.105 0.000 2.448 100 G HA2 0.837 4.797 3.960 -0.000 0.000 0.324 100 G HA3 0.837 4.797 3.960 -0.000 0.000 0.324 100 G C -1.374 173.476 174.900 -0.083 0.000 1.203 100 G CA -0.577 44.477 45.100 -0.078 0.000 0.954 100 G HN 0.711 nan 8.290 nan 0.000 0.480 101 I N 0.107 120.638 120.570 -0.067 0.000 2.787 101 I HA 0.473 4.642 4.170 -0.000 0.000 0.294 101 I C 0.723 176.836 176.117 -0.008 0.000 1.365 101 I CA 0.015 61.288 61.300 -0.045 0.000 1.029 101 I CB 1.796 39.753 38.000 -0.072 0.000 1.313 101 I HN 1.183 nan 8.210 nan 0.000 0.431 102 G N 4.551 113.366 108.800 0.024 0.000 2.341 102 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.292 102 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.292 102 G C 1.032 175.949 174.900 0.027 0.000 1.021 102 G CA 0.757 45.883 45.100 0.043 0.000 0.905 102 G HN 2.163 nan 8.290 nan 0.000 0.508 103 G N -3.389 105.417 108.800 0.011 0.000 2.148 103 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.254 103 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.254 103 G C 0.395 175.296 174.900 0.001 0.000 0.981 103 G CA 0.693 45.798 45.100 0.007 0.000 0.670 103 G HN 1.623 nan 8.290 nan 0.000 0.528 104 V N -0.226 119.684 119.914 -0.008 0.000 3.046 104 V HA 0.866 4.986 4.120 -0.000 0.000 0.316 104 V C 0.138 176.213 176.094 -0.032 0.000 1.104 104 V CA -0.187 62.103 62.300 -0.016 0.000 1.006 104 V CB 2.275 34.088 31.823 -0.016 0.000 1.058 104 V HN 0.383 nan 8.190 nan 0.000 0.440 105 S N 1.012 116.694 115.700 -0.029 0.000 2.538 105 S HA 0.631 5.101 4.470 -0.000 0.000 0.288 105 S C -1.137 173.445 174.600 -0.031 0.000 1.108 105 S CA -0.448 57.733 58.200 -0.032 0.000 0.971 105 S CB 1.895 65.084 63.200 -0.018 0.000 1.041 105 S HN 0.665 nan 8.310 nan 0.000 0.483 106 V N 5.053 124.945 119.914 -0.036 0.000 2.444 106 V HA 0.554 4.674 4.120 -0.000 0.000 0.294 106 V C -0.186 175.909 176.094 0.002 0.000 1.022 106 V CA -0.980 61.306 62.300 -0.024 0.000 0.850 106 V CB 1.082 32.878 31.823 -0.044 0.000 0.992 106 V HN 0.940 nan 8.190 nan 0.000 0.426 107 R N 3.208 123.718 120.500 0.016 0.000 2.539 107 R HA 0.418 4.758 4.340 -0.000 0.000 0.275 107 R C -0.115 176.216 176.300 0.051 0.000 1.077 107 R CA 0.181 56.301 56.100 0.033 0.000 1.097 107 R CB 0.055 30.373 30.300 0.030 0.000 1.018 107 R HN 0.783 nan 8.270 nan 0.000 0.483 108 D N -0.069 120.372 120.400 0.068 0.000 2.686 108 D HA -0.199 4.441 4.640 -0.000 0.000 0.235 108 D C -0.821 175.539 176.300 0.100 0.000 1.160 108 D CA 1.109 55.158 54.000 0.083 0.000 0.645 108 D CB -0.487 40.350 40.800 0.062 0.000 1.039 108 D HN 0.571 nan 8.370 nan 0.000 0.423 109 Q N 1.011 120.886 119.800 0.125 0.000 2.293 109 Q HA 0.252 4.592 4.340 -0.000 0.000 0.263 109 Q C -0.543 175.578 176.000 0.201 0.000 1.002 109 Q CA -0.622 55.271 55.803 0.150 0.000 0.910 109 Q CB 0.741 29.546 28.738 0.112 0.000 1.185 109 Q HN 0.346 nan 8.270 nan 0.000 0.401 110 L N 7.137 128.433 121.223 0.122 0.000 2.455 110 L HA 0.372 4.712 4.340 -0.000 0.000 0.272 110 L C -0.963 175.898 176.870 -0.016 0.000 1.174 110 L CA 0.715 55.512 54.840 -0.072 0.000 0.869 110 L CB -0.963 40.914 42.059 -0.303 0.000 1.130 110 L HN 0.785 nan 8.230 nan 0.000 0.474 111 F N 2.923 122.768 119.950 -0.174 0.000 2.713 111 F HA 0.782 5.309 4.527 -0.000 0.000 0.311 111 F C -1.107 174.588 175.800 -0.175 0.000 1.141 111 F CA -1.237 56.652 58.000 -0.184 0.000 0.939 111 F CB 1.012 39.919 39.000 -0.156 0.000 1.325 111 F HN 0.568 nan 8.300 nan 0.000 0.453 112 A N 2.218 125.033 122.820 -0.010 0.000 2.288 112 A HA 0.575 4.895 4.320 -0.000 0.000 0.320 112 A C -1.174 176.578 177.584 0.280 0.000 1.217 112 A CA -0.675 51.314 52.037 -0.079 0.000 0.840 112 A CB 0.446 19.122 19.000 -0.540 0.000 1.179 112 A HN 0.768 nan 8.150 nan 0.000 0.504 113 N N 2.359 121.210 118.700 0.251 0.000 2.420 113 N HA 0.365 5.105 4.740 -0.000 0.000 0.249 113 N C -0.981 174.734 175.510 0.342 0.000 1.033 113 N CA 0.018 53.268 53.050 0.334 0.000 0.944 113 N CB 0.920 39.500 38.487 0.154 0.000 1.113 113 N HN 0.269 nan 8.380 nan 0.000 0.502 114 V N 5.879 126.010 119.914 0.362 0.000 2.432 114 V HA 0.194 4.314 4.120 -0.000 0.000 0.275 114 V C 0.995 177.222 176.094 0.222 0.000 1.043 114 V CA -0.578 61.866 62.300 0.239 0.000 0.925 114 V CB 0.889 32.751 31.823 0.065 0.000 0.985 114 V HN 0.826 nan 8.190 nan 0.000 0.466 115 W N 3.355 124.713 121.300 0.097 0.000 2.996 115 W HA 0.358 5.018 4.660 0.000 0.000 0.270 115 W C 0.218 176.767 176.519 0.049 0.000 1.280 115 W CA 0.027 57.416 57.345 0.074 0.000 1.549 115 W CB 0.336 29.839 29.460 0.072 0.000 1.079 115 W HN 0.568 nan 8.180 nan 0.000 0.629 116 S N 0.694 115.907 115.700 -0.811 0.000 2.614 116 S HA 0.524 4.994 4.470 -0.000 0.000 0.275 116 S C -1.235 173.025 174.600 -0.567 0.000 1.161 116 S CA 0.013 57.724 58.200 -0.814 0.000 0.969 116 S CB 2.017 64.270 63.200 -1.579 0.000 1.059 116 S HN 0.114 nan 8.310 nan 0.000 0.482 117 T N 1.351 115.642 114.554 -0.437 0.000 2.885 117 T HA 0.525 4.875 4.350 -0.000 0.000 0.322 117 T C 0.142 174.614 174.700 -0.380 0.000 1.387 117 T CA 0.045 61.849 62.100 -0.493 0.000 1.041 117 T CB 1.303 69.987 68.868 -0.306 0.000 1.287 117 T HN 0.799 nan 8.240 nan 0.000 0.491 118 S N 1.304 116.741 115.700 -0.439 0.000 2.578 118 S HA 0.615 5.085 4.470 -0.000 0.000 0.231 118 S C 0.882 175.554 174.600 0.121 0.000 0.994 118 S CA 0.052 58.194 58.200 -0.097 0.000 0.956 118 S CB 0.200 63.274 63.200 -0.210 0.000 0.870 118 S HN 0.988 nan 8.310 nan 0.000 0.494 119 A N 2.366 125.260 122.820 0.122 0.000 2.280 119 A HA 0.591 4.911 4.320 -0.000 0.000 0.268 119 A C 1.410 179.130 177.584 0.225 0.000 1.111 119 A CA -0.597 51.567 52.037 0.211 0.000 0.814 119 A CB 0.431 19.667 19.000 0.393 0.000 1.093 119 A HN 0.247 nan 8.150 nan 0.000 0.498 120 R N 0.123 120.672 120.500 0.082 0.000 2.073 120 R HA 0.025 4.364 4.340 -0.000 0.000 0.229 120 R C 0.338 176.641 176.300 0.006 0.000 1.120 120 R CA 1.808 57.923 56.100 0.026 0.000 0.967 120 R CB -0.775 29.427 30.300 -0.164 0.000 0.862 120 R HN 0.853 nan 8.270 nan 0.000 0.436 121 K N -2.341 118.020 120.400 -0.066 0.000 2.670 121 K HA 0.372 4.692 4.320 -0.000 0.000 0.289 121 K C -0.356 175.953 176.600 -0.485 0.000 1.045 121 K CA -0.554 55.619 56.287 -0.190 0.000 0.834 121 K CB 0.359 32.739 32.500 -0.200 0.000 1.531 121 K HN -0.052 nan 8.250 nan 0.000 0.376 122 G N 0.944 109.321 108.800 -0.705 0.000 2.353 122 G HA2 0.325 4.285 3.960 -0.000 0.000 0.239 122 G HA3 0.325 4.285 3.960 -0.000 0.000 0.239 122 G C -0.337 173.945 174.900 -1.031 0.000 1.295 122 G CA -0.408 43.907 45.100 -1.307 0.000 0.884 122 G HN 0.394 nan 8.290 nan 0.000 0.537 123 I N 1.710 121.448 120.570 -1.386 0.000 2.404 123 I HA 0.192 4.362 4.170 -0.000 0.000 0.293 123 I C -0.482 175.415 176.117 -0.368 0.000 0.992 123 I CA -0.871 60.064 61.300 -0.609 0.000 1.149 123 I CB 2.057 39.920 38.000 -0.229 0.000 1.315 123 I HN 0.292 nan 8.210 nan 0.000 0.446 124 L N 7.039 128.138 121.223 -0.206 0.000 2.314 124 L HA 0.565 4.905 4.340 -0.000 0.000 0.275 124 L C 0.287 177.137 176.870 -0.033 0.000 1.068 124 L CA -0.057 54.717 54.840 -0.109 0.000 0.894 124 L CB 0.445 42.431 42.059 -0.121 0.000 1.275 124 L HN 0.584 nan 8.230 nan 0.000 0.432 125 G N 5.269 114.103 108.800 0.058 0.000 2.364 125 G HA2 0.427 4.387 3.960 -0.000 0.000 0.267 125 G HA3 0.427 4.387 3.960 -0.000 0.000 0.267 125 G C 0.472 175.396 174.900 0.040 0.000 1.233 125 G CA -0.304 44.847 45.100 0.085 0.000 0.885 125 G HN 0.905 nan 8.290 nan 0.000 0.490 126 I N 1.360 121.921 120.570 -0.015 0.000 3.833 126 I HA 0.389 4.559 4.170 -0.000 0.000 0.328 126 I C 0.914 177.067 176.117 0.059 0.000 1.554 126 I CA -0.743 60.547 61.300 -0.016 0.000 1.116 126 I CB 0.368 38.245 38.000 -0.205 0.000 1.182 126 I HN 0.407 nan 8.210 nan 0.000 0.459 127 G N 1.168 109.989 108.800 0.036 0.000 2.489 127 G HA2 0.340 4.300 3.960 -0.000 0.000 0.271 127 G HA3 0.340 4.300 3.960 -0.000 0.000 0.271 127 G C -0.418 174.492 174.900 0.016 0.000 1.427 127 G CA -0.570 44.528 45.100 -0.003 0.000 1.057 127 G HN 0.200 nan 8.290 nan 0.000 0.532 128 F N -0.387 119.592 119.950 0.048 0.000 2.539 128 F HA 0.064 4.591 4.527 -0.000 0.000 0.340 128 F C 2.081 177.868 175.800 -0.022 0.000 1.185 128 F CA 0.223 58.235 58.000 0.019 0.000 1.333 128 F CB 1.006 40.017 39.000 0.019 0.000 1.152 128 F HN 0.575 nan 8.300 nan 0.000 0.602 129 Q N 1.010 120.934 119.800 0.207 0.000 2.046 129 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 129 Q C 2.052 178.049 176.000 -0.005 0.000 0.975 129 Q CA 1.893 57.696 55.803 -0.001 0.000 0.836 129 Q CB -0.118 28.609 28.738 -0.019 0.000 0.896 129 Q HN 0.788 nan 8.270 nan 0.000 0.428 130 S N -1.066 114.648 115.700 0.024 0.000 2.571 130 S HA -0.050 4.420 4.470 -0.000 0.000 0.245 130 S C 1.365 175.985 174.600 0.033 0.000 0.976 130 S CA 0.746 58.943 58.200 -0.005 0.000 0.954 130 S CB -0.128 63.031 63.200 -0.068 0.000 0.756 130 S HN 0.468 nan 8.310 nan 0.000 0.535 131 G N 0.494 109.346 108.800 0.088 0.000 3.434 131 G HA2 0.261 4.221 3.960 -0.000 0.000 0.258 131 G HA3 0.261 4.221 3.960 -0.000 0.000 0.258 131 G C -0.112 174.838 174.900 0.082 0.000 1.128 131 G CA -0.627 44.535 45.100 0.103 0.000 0.792 131 G HN 0.550 nan 8.290 nan 0.000 0.539 132 E N 0.596 120.820 120.200 0.040 0.000 2.338 132 E HA 0.396 4.746 4.350 -0.000 0.000 0.272 132 E C 0.272 176.929 176.600 0.095 0.000 1.029 132 E CA -0.397 56.051 56.400 0.080 0.000 0.872 132 E CB 1.430 31.125 29.700 -0.009 0.000 1.015 132 E HN 0.107 nan 8.360 nan 0.000 0.417 133 A N 3.949 126.874 122.820 0.174 0.000 3.048 133 A HA -0.004 4.316 4.320 -0.000 0.000 0.264 133 A C 0.324 177.921 177.584 0.022 0.000 1.796 133 A CA 0.049 52.117 52.037 0.052 0.000 1.445 133 A CB -0.221 18.758 19.000 -0.035 0.000 1.074 133 A HN 0.466 nan 8.150 nan 0.000 0.621 134 E N 0.103 120.208 120.200 -0.160 0.000 2.548 134 E HA 0.262 4.612 4.350 -0.000 0.000 0.206 134 E C -0.404 176.313 176.600 0.196 0.000 1.005 134 E CA 0.203 56.640 56.400 0.061 0.000 0.951 134 E CB 0.070 29.881 29.700 0.185 0.000 1.035 134 E HN 0.759 nan 8.360 nan 0.000 0.470 135 F N -2.114 117.912 119.950 0.125 0.000 3.578 135 F HA 0.619 5.146 4.527 -0.000 0.000 0.328 135 F C -0.939 174.947 175.800 0.144 0.000 1.214 135 F CA -1.366 56.703 58.000 0.115 0.000 0.929 135 F CB 0.704 39.768 39.000 0.107 0.000 1.612 135 F HN -0.420 nan 8.300 nan 0.000 0.524 136 D N -0.336 120.353 120.400 0.481 0.000 2.375 136 D HA 0.510 5.149 4.640 -0.000 0.000 0.247 136 D C -1.458 175.121 176.300 0.465 0.000 1.061 136 D CA 0.015 54.184 54.000 0.281 0.000 0.834 136 D CB 1.941 42.842 40.800 0.168 0.000 1.247 136 D HN 0.667 nan 8.370 nan 0.000 0.489 137 Y N -1.554 118.867 120.300 0.202 0.000 2.670 137 Y HA 0.523 5.073 4.550 -0.000 0.000 0.334 137 Y C -1.535 174.439 175.900 0.123 0.000 1.185 137 Y CA -1.255 56.965 58.100 0.201 0.000 1.053 137 Y CB 0.922 39.542 38.460 0.265 0.000 1.298 137 Y HN -0.057 nan 8.280 nan 0.000 0.459 138 D N 2.712 123.253 120.400 0.234 0.000 2.347 138 D HA 0.179 4.819 4.640 -0.000 0.000 0.235 138 D C -0.463 175.934 176.300 0.162 0.000 1.149 138 D CA -0.166 53.889 54.000 0.091 0.000 0.850 138 D CB 0.615 41.489 40.800 0.123 0.000 1.061 138 D HN 0.645 nan 8.370 nan 0.000 0.487 139 N N 1.171 119.838 118.700 -0.056 0.000 2.366 139 N HA 0.054 4.794 4.740 -0.000 0.000 0.277 139 N C 1.266 176.814 175.510 0.064 0.000 1.275 139 N CA -0.714 52.399 53.050 0.104 0.000 0.964 139 N CB 0.384 38.873 38.487 0.004 0.000 1.167 139 N HN 0.186 nan 8.380 nan 0.000 0.568 140 L N -3.676 117.562 121.223 0.026 0.000 2.127 140 L HA 0.162 4.502 4.340 -0.000 0.000 0.211 140 L C -1.122 175.685 176.870 -0.105 0.000 1.089 140 L CA 1.408 56.201 54.840 -0.078 0.000 0.757 140 L CB -2.525 39.419 42.059 -0.191 0.000 0.899 140 L HN 0.369 nan 8.230 nan 0.000 0.434 141 P HA -0.103 nan 4.420 nan 0.000 0.216 141 P C 2.138 179.475 177.300 0.062 0.000 1.153 141 P CA 1.623 64.778 63.100 0.093 0.000 0.848 141 P CB 0.032 31.874 31.700 0.237 0.000 0.787 142 I N -1.240 119.359 120.570 0.047 0.000 2.233 142 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 142 I C 2.100 178.237 176.117 0.032 0.000 1.093 142 I CA 1.339 62.666 61.300 0.045 0.000 1.380 142 I CB -0.638 37.385 38.000 0.038 0.000 1.067 142 I HN -0.113 nan 8.210 nan 0.000 0.413 143 S N 0.752 116.466 115.700 0.024 0.000 2.442 143 S HA -0.072 4.398 4.470 -0.000 0.000 0.236 143 S C 1.917 176.513 174.600 -0.007 0.000 1.007 143 S CA 1.070 59.282 58.200 0.021 0.000 0.965 143 S CB -0.234 62.983 63.200 0.029 0.000 0.773 143 S HN 0.338 nan 8.310 nan 0.000 0.504 144 L N 0.919 122.122 121.223 -0.034 0.000 2.313 144 L HA -0.007 4.333 4.340 -0.000 0.000 0.214 144 L C 2.524 179.395 176.870 0.002 0.000 1.119 144 L CA 0.840 55.651 54.840 -0.047 0.000 0.809 144 L CB -0.223 41.765 42.059 -0.118 0.000 0.933 144 L HN 0.352 nan 8.230 nan 0.000 0.449 145 R N -1.005 119.509 120.500 0.023 0.000 2.105 145 R HA 0.027 4.367 4.340 -0.000 0.000 0.214 145 R C 1.815 178.134 176.300 0.031 0.000 1.091 145 R CA 0.749 56.871 56.100 0.036 0.000 1.007 145 R CB -0.395 29.935 30.300 0.049 0.000 0.912 145 R HN 0.093 nan 8.270 nan 0.000 0.450 146 N N 1.327 120.045 118.700 0.030 0.000 2.205 146 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 146 N C 0.999 176.524 175.510 0.025 0.000 1.015 146 N CA 1.340 54.408 53.050 0.030 0.000 0.862 146 N CB -0.062 38.447 38.487 0.035 0.000 0.986 146 N HN 0.487 nan 8.380 nan 0.000 0.429 147 Q N -0.614 119.197 119.800 0.020 0.000 2.247 147 Q HA 0.244 4.584 4.340 -0.000 0.000 0.205 147 Q C 0.498 176.507 176.000 0.015 0.000 0.896 147 Q CA 0.050 55.862 55.803 0.016 0.000 0.950 147 Q CB 0.294 29.038 28.738 0.010 0.000 1.054 147 Q HN 0.384 nan 8.270 nan 0.000 0.482 148 G N 0.856 109.668 108.800 0.019 0.000 2.168 148 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 148 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 148 G C 0.552 175.465 174.900 0.021 0.000 0.997 148 G CA 0.345 45.457 45.100 0.021 0.000 0.708 148 G HN 0.373 nan 8.290 nan 0.000 0.520 149 I N 0.573 121.154 120.570 0.019 0.000 2.703 149 I HA 0.309 4.479 4.170 -0.000 0.000 0.259 149 I C 1.532 177.672 176.117 0.039 0.000 1.151 149 I CA 0.980 62.293 61.300 0.021 0.000 1.470 149 I CB 0.076 38.079 38.000 0.005 0.000 1.112 149 I HN 0.567 nan 8.210 nan 0.000 0.437 150 I N -3.951 116.646 120.570 0.045 0.000 2.686 150 I HA 0.565 4.735 4.170 -0.000 0.000 0.295 150 I C 1.124 177.276 176.117 0.058 0.000 1.114 150 I CA -0.800 60.540 61.300 0.067 0.000 1.038 150 I CB 1.690 39.752 38.000 0.105 0.000 1.238 150 I HN -0.056 nan 8.210 nan 0.000 0.420 151 G N 4.505 113.339 108.800 0.057 0.000 2.418 151 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.217 151 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.217 151 G C 0.527 175.456 174.900 0.049 0.000 1.158 151 G CA 0.636 45.764 45.100 0.047 0.000 0.771 151 G HN 0.660 nan 8.290 nan 0.000 0.545 152 K N -1.111 119.324 120.400 0.059 0.000 2.512 152 K HA 0.579 4.899 4.320 -0.000 0.000 0.263 152 K C -1.057 175.588 176.600 0.076 0.000 0.966 152 K CA -0.873 55.448 56.287 0.057 0.000 0.851 152 K CB 2.312 34.837 32.500 0.043 0.000 1.395 152 K HN 0.030 nan 8.250 nan 0.000 0.440 153 A N 1.579 124.444 122.820 0.074 0.000 2.639 153 A HA 0.500 4.820 4.320 -0.000 0.000 0.295 153 A C -0.419 177.192 177.584 0.045 0.000 1.443 153 A CA 0.346 52.441 52.037 0.097 0.000 1.117 153 A CB -0.846 18.209 19.000 0.093 0.000 1.098 153 A HN 0.636 nan 8.150 nan 0.000 0.552 154 A N 2.144 125.008 122.820 0.073 0.000 2.612 154 A HA 0.839 5.159 4.320 -0.000 0.000 0.293 154 A C -1.178 176.414 177.584 0.013 0.000 1.075 154 A CA -0.610 51.361 52.037 -0.109 0.000 0.680 154 A CB 1.070 20.031 19.000 -0.066 0.000 1.279 154 A HN 1.689 nan 8.150 nan 0.000 0.411 155 Y N -1.660 118.641 120.300 0.001 0.000 2.521 155 Y HA 0.741 5.291 4.550 -0.000 0.000 0.332 155 Y C -0.502 175.331 175.900 -0.111 0.000 1.121 155 Y CA -1.133 56.874 58.100 -0.155 0.000 1.037 155 Y CB 0.855 39.015 38.460 -0.500 0.000 1.330 155 Y HN 0.455 nan 8.280 nan 0.000 0.452 156 S N 3.203 118.917 115.700 0.022 0.000 2.457 156 S HA 0.524 4.994 4.470 -0.000 0.000 0.289 156 S C -0.932 173.563 174.600 -0.175 0.000 1.163 156 S CA -0.588 57.566 58.200 -0.077 0.000 1.078 156 S CB 1.066 64.271 63.200 0.008 0.000 0.987 156 S HN 0.678 nan 8.310 nan 0.000 0.482 157 L N 4.769 125.863 121.223 -0.215 0.000 2.262 157 L HA 0.450 4.790 4.340 -0.000 0.000 0.288 157 L C -1.153 175.507 176.870 -0.349 0.000 1.035 157 L CA -0.416 54.305 54.840 -0.199 0.000 0.820 157 L CB 0.385 42.448 42.059 0.006 0.000 1.204 157 L HN 0.718 nan 8.230 nan 0.000 0.424 158 Y N 6.373 126.451 120.300 -0.369 0.000 2.919 158 Y HA 0.493 5.043 4.550 -0.000 0.000 0.341 158 Y C -1.195 174.613 175.900 -0.153 0.000 1.045 158 Y CA -0.958 57.005 58.100 -0.228 0.000 1.218 158 Y CB 0.358 38.831 38.460 0.021 0.000 1.137 158 Y HN 0.474 nan 8.280 nan 0.000 0.577 159 L N 5.032 125.962 121.223 -0.489 0.000 2.361 159 L HA 0.176 4.516 4.340 -0.000 0.000 0.278 159 L C 0.940 177.423 176.870 -0.645 0.000 1.113 159 L CA -0.143 54.308 54.840 -0.648 0.000 0.849 159 L CB 0.201 41.794 42.059 -0.777 0.000 1.155 159 L HN 0.636 nan 8.230 nan 0.000 0.452 160 N N 1.337 119.669 118.700 -0.613 0.000 2.255 160 N HA 0.013 4.753 4.740 -0.000 0.000 0.260 160 N C 0.193 175.488 175.510 -0.359 0.000 1.288 160 N CA 0.094 52.808 53.050 -0.561 0.000 0.894 160 N CB 0.504 38.801 38.487 -0.318 0.000 1.033 160 N HN 0.692 nan 8.380 nan 0.000 0.477 161 S N -1.119 114.179 115.700 -0.671 0.000 2.645 161 S HA 0.465 4.935 4.470 -0.000 0.000 0.266 161 S C 1.281 175.713 174.600 -0.280 0.000 1.258 161 S CA -0.191 57.607 58.200 -0.670 0.000 0.990 161 S CB 1.024 63.500 63.200 -1.207 0.000 0.967 161 S HN 0.618 nan 8.310 nan 0.000 0.556 162 A N 1.024 123.744 122.820 -0.167 0.000 1.958 162 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 162 A C 1.850 179.397 177.584 -0.062 0.000 1.178 162 A CA 2.160 54.156 52.037 -0.068 0.000 0.642 162 A CB -1.137 17.840 19.000 -0.038 0.000 0.816 162 A HN 0.942 nan 8.150 nan 0.000 0.453 163 E N 0.546 120.688 120.200 -0.097 0.000 2.385 163 E HA 0.437 4.787 4.350 -0.000 0.000 0.194 163 E C 0.940 177.495 176.600 -0.074 0.000 1.013 163 E CA 0.419 56.778 56.400 -0.069 0.000 0.866 163 E CB -0.857 28.805 29.700 -0.064 0.000 0.832 163 E HN 0.557 nan 8.360 nan 0.000 0.500 164 A N 1.446 124.200 122.820 -0.110 0.000 2.531 164 A HA 0.203 4.523 4.320 -0.000 0.000 0.236 164 A C 1.488 179.046 177.584 -0.043 0.000 1.062 164 A CA 0.502 52.489 52.037 -0.083 0.000 0.760 164 A CB 0.251 19.180 19.000 -0.118 0.000 0.995 164 A HN 0.275 nan 8.150 nan 0.000 0.501 165 S N 1.003 116.688 115.700 -0.025 0.000 2.425 165 S HA 0.074 4.544 4.470 -0.000 0.000 0.225 165 S C 0.885 175.478 174.600 -0.011 0.000 1.024 165 S CA 1.067 59.258 58.200 -0.015 0.000 0.951 165 S CB -0.491 62.709 63.200 0.001 0.000 0.796 165 S HN 1.543 nan 8.310 nan 0.000 0.498 166 T N -1.801 112.746 114.554 -0.011 0.000 2.924 166 T HA 0.780 5.130 4.350 -0.000 0.000 0.291 166 T C 0.024 174.735 174.700 0.019 0.000 1.045 166 T CA -0.281 61.798 62.100 -0.035 0.000 1.015 166 T CB 1.562 70.383 68.868 -0.078 0.000 1.103 166 T HN 0.419 nan 8.240 nan 0.000 0.496 167 G N -0.097 108.719 108.800 0.027 0.000 3.140 167 G HA2 0.649 4.609 3.960 -0.000 0.000 0.271 167 G HA3 0.649 4.609 3.960 -0.000 0.000 0.271 167 G C -1.670 173.289 174.900 0.099 0.000 1.370 167 G CA -0.832 44.283 45.100 0.026 0.000 1.014 167 G HN 0.804 nan 8.290 nan 0.000 0.541 168 Q N -0.927 118.978 119.800 0.175 0.000 2.309 168 Q HA 0.626 4.966 4.340 -0.000 0.000 0.273 168 Q C -1.637 174.397 176.000 0.056 0.000 1.040 168 Q CA -0.471 55.425 55.803 0.154 0.000 0.834 168 Q CB 2.373 31.261 28.738 0.251 0.000 1.345 168 Q HN 0.638 nan 8.270 nan 0.000 0.414 169 I N 3.965 124.507 120.570 -0.046 0.000 2.498 169 I HA 0.604 4.774 4.170 -0.000 0.000 0.290 169 I C -1.487 174.514 176.117 -0.195 0.000 1.032 169 I CA -0.895 60.297 61.300 -0.181 0.000 1.073 169 I CB 1.059 38.863 38.000 -0.326 0.000 1.251 169 I HN 0.690 nan 8.210 nan 0.000 0.426 170 I N 7.532 127.991 120.570 -0.185 0.000 2.410 170 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 170 I C -1.081 174.967 176.117 -0.114 0.000 1.009 170 I CA -0.520 60.728 61.300 -0.086 0.000 1.111 170 I CB 1.494 39.521 38.000 0.046 0.000 1.262 170 I HN 0.403 nan 8.210 nan 0.000 0.443 171 F N 4.016 124.027 119.950 0.101 0.000 2.445 171 F HA 0.391 4.918 4.527 0.000 0.000 0.359 171 F C 1.468 177.326 175.800 0.097 0.000 1.101 171 F CA 0.182 58.258 58.000 0.127 0.000 1.177 171 F CB 1.001 40.049 39.000 0.079 0.000 1.110 171 F HN 0.767 nan 8.300 nan 0.000 0.522 172 G N 2.259 111.208 108.800 0.250 0.000 2.155 172 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.257 172 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.257 172 G C 0.246 175.215 174.900 0.114 0.000 0.983 172 G CA 0.000 45.194 45.100 0.156 0.000 0.676 172 G HN 1.250 nan 8.290 nan 0.000 0.528 173 G N -1.091 107.776 108.800 0.112 0.000 2.660 173 G HA2 0.727 4.686 3.960 -0.000 0.000 0.294 173 G HA3 0.727 4.686 3.960 -0.000 0.000 0.294 173 G C -1.018 173.953 174.900 0.118 0.000 1.369 173 G CA -0.896 44.262 45.100 0.097 0.000 0.912 173 G HN 0.628 nan 8.290 nan 0.000 0.479 174 I N 0.543 121.188 120.570 0.125 0.000 2.608 174 I HA 0.297 4.467 4.170 -0.000 0.000 0.295 174 I C -1.188 174.998 176.117 0.115 0.000 1.049 174 I CA -0.775 60.645 61.300 0.199 0.000 1.063 174 I CB 2.712 40.819 38.000 0.180 0.000 1.248 174 I HN 0.321 nan 8.210 nan 0.000 0.424 175 D N 5.757 126.204 120.400 0.079 0.000 2.499 175 D HA 0.169 4.809 4.640 -0.000 0.000 0.225 175 D C 0.883 176.996 176.300 -0.311 0.000 1.124 175 D CA -0.206 53.724 54.000 -0.117 0.000 0.938 175 D CB 0.797 41.520 40.800 -0.128 0.000 1.014 175 D HN 0.411 nan 8.370 nan 0.000 0.517 176 K N 1.471 121.738 120.400 -0.223 0.000 2.228 176 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 176 K C 1.583 177.729 176.600 -0.756 0.000 1.045 176 K CA 1.355 57.379 56.287 -0.439 0.000 0.931 176 K CB 0.133 32.483 32.500 -0.250 0.000 0.727 176 K HN 0.346 nan 8.250 nan 0.000 0.458 177 A N 0.915 123.439 122.820 -0.494 0.000 2.167 177 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 177 A C 1.349 178.667 177.584 -0.444 0.000 1.151 177 A CA 0.804 52.587 52.037 -0.424 0.000 0.735 177 A CB 0.111 18.951 19.000 -0.267 0.000 0.802 177 A HN 0.046 nan 8.150 nan 0.000 0.467 178 K N -0.399 119.668 120.400 -0.554 0.000 2.417 178 K HA 0.170 4.490 4.320 -0.000 0.000 0.196 178 K C -0.478 175.992 176.600 -0.216 0.000 1.023 178 K CA 0.158 56.191 56.287 -0.423 0.000 1.122 178 K CB -0.275 31.886 32.500 -0.565 0.000 0.850 178 K HN 0.779 nan 8.250 nan 0.000 0.521 179 Y N -3.153 116.953 120.300 -0.324 0.000 2.677 179 Y HA 0.596 5.146 4.550 -0.000 0.000 0.334 179 Y C -0.353 175.459 175.900 -0.146 0.000 1.154 179 Y CA -1.361 56.622 58.100 -0.196 0.000 1.070 179 Y CB 0.780 39.135 38.460 -0.176 0.000 1.294 179 Y HN -0.292 nan 8.280 nan 0.000 0.475 180 S N -0.017 115.758 115.700 0.125 0.000 2.607 180 S HA 0.747 5.217 4.470 -0.000 0.000 0.303 180 S C 0.229 174.915 174.600 0.144 0.000 1.086 180 S CA -0.245 57.981 58.200 0.044 0.000 0.995 180 S CB 1.157 64.362 63.200 0.008 0.000 1.084 180 S HN 1.622 nan 8.310 nan 0.000 0.507 181 G N 1.871 110.715 108.800 0.073 0.000 2.575 181 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.267 181 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.267 181 G C -0.212 174.779 174.900 0.151 0.000 1.264 181 G CA -0.071 45.079 45.100 0.084 0.000 0.935 181 G HN 1.684 nan 8.290 nan 0.000 0.568 182 S N -0.823 114.941 115.700 0.107 0.000 2.502 182 S HA 0.655 5.125 4.470 -0.000 0.000 0.304 182 S C -0.175 174.431 174.600 0.009 0.000 1.097 182 S CA -0.857 57.406 58.200 0.104 0.000 1.045 182 S CB 2.014 65.250 63.200 0.061 0.000 1.019 182 S HN 1.127 nan 8.310 nan 0.000 0.481 183 L N 2.695 123.860 121.223 -0.096 0.000 2.573 183 L HA 0.127 4.467 4.340 -0.000 0.000 0.290 183 L C -0.076 176.737 176.870 -0.095 0.000 1.247 183 L CA 0.662 55.383 54.840 -0.200 0.000 0.876 183 L CB 0.001 41.892 42.059 -0.280 0.000 1.123 183 L HN 0.660 nan 8.230 nan 0.000 0.505 184 V N 3.175 123.034 119.914 -0.092 0.000 2.495 184 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 184 V C -0.453 175.595 176.094 -0.078 0.000 1.031 184 V CA -1.095 61.173 62.300 -0.054 0.000 0.871 184 V CB 1.951 33.764 31.823 -0.018 0.000 0.988 184 V HN 0.629 nan 8.190 nan 0.000 0.432 185 D N 4.658 125.023 120.400 -0.059 0.000 2.256 185 D HA 0.525 5.165 4.640 -0.000 0.000 0.250 185 D C -0.469 175.797 176.300 -0.058 0.000 1.093 185 D CA 0.090 54.048 54.000 -0.069 0.000 0.882 185 D CB 1.769 42.541 40.800 -0.047 0.000 1.185 185 D HN 0.287 nan 8.370 nan 0.000 0.437 186 L N 3.746 124.918 121.223 -0.085 0.000 2.381 186 L HA 0.353 4.693 4.340 -0.000 0.000 0.274 186 L C -2.319 174.522 176.870 -0.049 0.000 0.988 186 L CA -1.983 52.817 54.840 -0.066 0.000 0.824 186 L CB 2.434 44.415 42.059 -0.129 0.000 1.263 186 L HN 0.071 nan 8.230 nan 0.000 0.410 187 P HA 0.142 nan 4.420 nan 0.000 0.271 187 P C -0.397 176.916 177.300 0.022 0.000 1.216 187 P CA -0.095 63.010 63.100 0.009 0.000 0.776 187 P CB 1.089 32.801 31.700 0.020 0.000 0.881 188 I N 2.831 123.432 120.570 0.051 0.000 2.436 188 I HA 0.007 4.177 4.170 -0.000 0.000 0.289 188 I C 1.629 177.804 176.117 0.097 0.000 1.083 188 I CA 0.195 61.552 61.300 0.095 0.000 1.372 188 I CB 0.433 38.550 38.000 0.195 0.000 1.408 188 I HN 0.395 nan 8.210 nan 0.000 0.516 189 T N 0.737 115.344 114.554 0.087 0.000 3.278 189 T HA 0.129 4.479 4.350 -0.000 0.000 0.251 189 T C 0.336 175.081 174.700 0.075 0.000 1.039 189 T CA -0.404 61.739 62.100 0.072 0.000 0.935 189 T CB -0.081 68.826 68.868 0.066 0.000 1.034 189 T HN 0.476 nan 8.240 nan 0.000 0.575 190 S N -0.624 115.138 115.700 0.103 0.000 2.564 190 S HA 0.407 4.877 4.470 -0.000 0.000 0.274 190 S C 0.226 174.848 174.600 0.037 0.000 1.124 190 S CA -0.672 57.580 58.200 0.086 0.000 0.869 190 S CB 1.839 65.116 63.200 0.128 0.000 1.105 190 S HN 0.147 nan 8.310 nan 0.000 0.472 191 E N 1.717 121.887 120.200 -0.050 0.000 2.400 191 E HA 0.168 4.518 4.350 -0.000 0.000 0.195 191 E C 0.677 177.116 176.600 -0.268 0.000 1.012 191 E CA 0.517 56.785 56.400 -0.219 0.000 0.875 191 E CB 0.245 29.853 29.700 -0.152 0.000 0.859 191 E HN 0.562 nan 8.360 nan 0.000 0.498 192 K N -0.087 120.301 120.400 -0.020 0.000 2.464 192 K HA 0.187 4.507 4.320 -0.000 0.000 0.206 192 K C 0.337 177.110 176.600 0.289 0.000 1.186 192 K CA 0.199 56.544 56.287 0.098 0.000 0.990 192 K CB 1.169 33.701 32.500 0.054 0.000 1.003 192 K HN -0.167 nan 8.250 nan 0.000 0.562 193 K N 1.075 121.651 120.400 0.293 0.000 2.385 193 K HA 0.391 4.711 4.320 -0.000 0.000 0.248 193 K C -0.677 176.085 176.600 0.270 0.000 0.955 193 K CA -0.648 55.791 56.287 0.253 0.000 0.816 193 K CB 2.238 34.827 32.500 0.147 0.000 1.250 193 K HN -0.120 nan 8.250 nan 0.000 0.434 194 L N 2.855 124.168 121.223 0.150 0.000 2.395 194 L HA 0.151 4.491 4.340 -0.000 0.000 0.268 194 L C -0.410 176.535 176.870 0.125 0.000 1.223 194 L CA 0.109 55.014 54.840 0.109 0.000 1.093 194 L CB -0.369 41.743 42.059 0.089 0.000 1.349 194 L HN 0.577 nan 8.230 nan 0.000 0.427 195 T N 0.888 115.517 114.554 0.125 0.000 2.932 195 T HA 0.701 5.051 4.350 -0.000 0.000 0.289 195 T C -0.240 174.500 174.700 0.068 0.000 1.039 195 T CA -0.537 61.618 62.100 0.092 0.000 1.024 195 T CB 2.639 71.566 68.868 0.098 0.000 1.090 195 T HN 0.218 nan 8.240 nan 0.000 0.496 196 V N -1.224 118.724 119.914 0.057 0.000 3.078 196 V HA 0.994 5.114 4.120 -0.000 0.000 0.311 196 V C 0.169 176.339 176.094 0.126 0.000 1.138 196 V CA -1.171 61.160 62.300 0.051 0.000 1.007 196 V CB 1.525 33.320 31.823 -0.047 0.000 1.045 196 V HN 1.012 nan 8.190 nan 0.000 0.432 197 G N 1.338 110.220 108.800 0.137 0.000 2.406 197 G HA2 0.519 4.479 3.960 -0.000 0.000 0.251 197 G HA3 0.519 4.479 3.960 -0.000 0.000 0.251 197 G C -0.947 174.103 174.900 0.249 0.000 1.271 197 G CA -0.250 44.943 45.100 0.155 0.000 0.859 197 G HN 1.184 nan 8.290 nan 0.000 0.540 198 L N 2.529 123.857 121.223 0.175 0.000 2.316 198 L HA 0.474 4.814 4.340 -0.000 0.000 0.280 198 L C 1.312 178.188 176.870 0.010 0.000 1.006 198 L CA -0.656 54.242 54.840 0.095 0.000 0.836 198 L CB 1.244 43.361 42.059 0.097 0.000 1.221 198 L HN 0.660 nan 8.230 nan 0.000 0.418 199 R N 1.756 122.239 120.500 -0.028 0.000 2.055 199 R HA 0.143 4.483 4.340 -0.000 0.000 0.226 199 R C 0.201 176.449 176.300 -0.086 0.000 1.135 199 R CA 1.184 57.261 56.100 -0.038 0.000 0.959 199 R CB 0.023 30.308 30.300 -0.024 0.000 0.854 199 R HN 0.793 nan 8.270 nan 0.000 0.431 200 S N -1.369 114.245 115.700 -0.144 0.000 2.656 200 S HA 0.520 4.990 4.470 -0.000 0.000 0.273 200 S C -0.999 173.430 174.600 -0.284 0.000 1.168 200 S CA -1.037 57.052 58.200 -0.184 0.000 0.817 200 S CB 2.390 65.501 63.200 -0.148 0.000 1.146 200 S HN -0.128 nan 8.310 nan 0.000 0.475 201 V N 2.285 121.994 119.914 -0.342 0.000 2.569 201 V HA 0.557 4.676 4.120 -0.000 0.000 0.301 201 V C -0.989 174.864 176.094 -0.402 0.000 1.044 201 V CA -0.663 61.323 62.300 -0.524 0.000 0.874 201 V CB 1.649 33.067 31.823 -0.675 0.000 1.002 201 V HN 0.939 nan 8.190 nan 0.000 0.424 202 N N 3.963 122.440 118.700 -0.372 0.000 2.446 202 N HA 0.511 5.251 4.740 -0.000 0.000 0.265 202 N C -1.325 174.041 175.510 -0.240 0.000 0.975 202 N CA -0.129 52.776 53.050 -0.242 0.000 0.928 202 N CB 2.057 40.447 38.487 -0.162 0.000 1.160 202 N HN 0.407 nan 8.380 nan 0.000 0.495 203 V N 5.195 124.991 119.914 -0.197 0.000 2.378 203 V HA 0.411 4.531 4.120 -0.000 0.000 0.288 203 V C 0.478 176.518 176.094 -0.091 0.000 1.016 203 V CA -0.837 61.370 62.300 -0.156 0.000 0.840 203 V CB 1.138 32.856 31.823 -0.175 0.000 0.994 203 V HN 0.744 nan 8.190 nan 0.000 0.431 204 R N 3.957 124.420 120.500 -0.060 0.000 3.109 204 R HA -0.268 4.072 4.340 -0.000 0.000 0.241 204 R C 1.269 177.544 176.300 -0.041 0.000 0.882 204 R CA 0.682 56.758 56.100 -0.040 0.000 0.604 204 R CB -1.809 28.468 30.300 -0.037 0.000 1.040 204 R HN 1.538 nan 8.270 nan 0.000 0.480 205 G N -0.187 108.586 108.800 -0.044 0.000 2.336 205 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.233 205 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.233 205 G C 0.252 175.128 174.900 -0.040 0.000 1.053 205 G CA 0.394 45.472 45.100 -0.037 0.000 0.625 205 G HN 0.518 nan 8.290 nan 0.000 0.511 206 R N 1.351 121.826 120.500 -0.042 0.000 2.267 206 R HA 0.420 4.760 4.340 -0.000 0.000 0.319 206 R C -0.077 176.178 176.300 -0.076 0.000 1.067 206 R CA -0.140 55.938 56.100 -0.036 0.000 0.936 206 R CB 0.078 30.379 30.300 0.002 0.000 1.006 206 R HN 0.342 nan 8.270 nan 0.000 0.452 207 N N 2.755 121.410 118.700 -0.074 0.000 2.444 207 N HA 0.142 4.882 4.740 -0.000 0.000 0.271 207 N C -1.437 174.006 175.510 -0.112 0.000 1.069 207 N CA -0.381 52.609 53.050 -0.100 0.000 0.965 207 N CB 1.299 39.739 38.487 -0.080 0.000 1.092 207 N HN 0.229 nan 8.380 nan 0.000 0.476 208 V N 3.154 122.976 119.914 -0.153 0.000 2.326 208 V HA 0.246 4.366 4.120 -0.000 0.000 0.281 208 V C -0.394 175.605 176.094 -0.158 0.000 1.015 208 V CA -0.986 61.218 62.300 -0.161 0.000 0.823 208 V CB 0.988 32.683 31.823 -0.213 0.000 1.009 208 V HN 0.692 nan 8.190 nan 0.000 0.436 209 D N 3.061 123.391 120.400 -0.116 0.000 2.382 209 D HA 0.532 5.172 4.640 -0.000 0.000 0.240 209 D C 0.675 176.915 176.300 -0.101 0.000 1.146 209 D CA 0.600 54.542 54.000 -0.097 0.000 0.897 209 D CB 2.074 42.833 40.800 -0.068 0.000 1.197 209 D HN 0.618 nan 8.370 nan 0.000 0.432 210 A N 1.712 124.484 122.820 -0.082 0.000 1.704 210 A HA 0.130 4.450 4.320 -0.000 0.000 0.211 210 A C 0.500 178.071 177.584 -0.021 0.000 1.792 210 A CA 0.271 52.272 52.037 -0.061 0.000 1.264 210 A CB -0.712 18.238 19.000 -0.083 0.000 1.235 210 A HN 0.726 nan 8.150 nan 0.000 0.440 214 N N 0.643 119.400 118.700 0.095 0.000 2.370 214 N HA 0.642 5.382 4.740 -0.000 0.000 0.303 214 N C -0.801 174.786 175.510 0.128 0.000 1.103 214 N CA -0.342 52.773 53.050 0.108 0.000 0.848 214 N CB 1.970 40.508 38.487 0.085 0.000 1.235 214 N HN 0.723 nan 8.380 nan 0.000 0.496 215 V N -0.662 119.336 119.914 0.140 0.000 2.588 215 V HA 0.487 4.607 4.120 -0.000 0.000 0.304 215 V C -0.316 175.825 176.094 0.078 0.000 1.042 215 V CA -1.120 61.256 62.300 0.126 0.000 0.877 215 V CB 1.690 33.627 31.823 0.189 0.000 0.996 215 V HN 0.450 nan 8.190 nan 0.000 0.425 216 L N 5.275 126.527 121.223 0.048 0.000 2.319 216 L HA 0.494 4.834 4.340 -0.000 0.000 0.280 216 L C -0.226 176.675 176.870 0.051 0.000 1.099 216 L CA 0.055 54.929 54.840 0.056 0.000 0.828 216 L CB 0.661 42.750 42.059 0.050 0.000 1.150 216 L HN 0.724 nan 8.230 nan 0.000 0.442 217 L N 5.267 126.544 121.223 0.090 0.000 2.315 217 L HA 0.313 4.653 4.340 -0.000 0.000 0.278 217 L C -0.660 176.337 176.870 0.212 0.000 1.088 217 L CA -0.274 54.644 54.840 0.129 0.000 0.899 217 L CB 0.364 42.468 42.059 0.076 0.000 1.277 217 L HN 0.596 nan 8.230 nan 0.000 0.431 218 D N 0.698 121.184 120.400 0.144 0.000 2.461 218 D HA 0.124 4.764 4.640 -0.000 0.000 0.240 218 D C 1.224 177.577 176.300 0.088 0.000 1.094 218 D CA -0.327 53.738 54.000 0.108 0.000 0.868 218 D CB 1.481 42.329 40.800 0.081 0.000 1.062 218 D HN 0.395 nan 8.370 nan 0.000 0.530 219 S N 1.948 117.678 115.700 0.051 0.000 2.387 219 S HA -0.150 4.320 4.470 -0.000 0.000 0.230 219 S C 2.036 176.662 174.600 0.042 0.000 1.035 219 S CA 1.016 59.221 58.200 0.009 0.000 1.014 219 S CB -0.550 62.608 63.200 -0.070 0.000 0.836 219 S HN 0.468 nan 8.310 nan 0.000 0.466 220 G N 0.663 109.479 108.800 0.026 0.000 2.708 220 G HA2 0.206 4.166 3.960 -0.000 0.000 0.210 220 G HA3 0.206 4.166 3.960 -0.000 0.000 0.210 220 G C 0.146 175.078 174.900 0.052 0.000 1.141 220 G CA 0.576 45.690 45.100 0.024 0.000 0.788 220 G HN 0.527 nan 8.290 nan 0.000 0.531 221 T N 0.231 114.838 114.554 0.090 0.000 2.791 221 T HA 0.342 4.692 4.350 -0.000 0.000 0.288 221 T C 1.394 176.183 174.700 0.148 0.000 0.999 221 T CA -0.398 61.779 62.100 0.129 0.000 0.952 221 T CB 1.772 70.733 68.868 0.156 0.000 0.938 221 T HN 0.011 nan 8.240 nan 0.000 0.444 222 T N 3.814 118.454 114.554 0.143 0.000 2.635 222 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 222 T C 1.384 176.141 174.700 0.095 0.000 1.040 222 T CA 1.613 63.780 62.100 0.111 0.000 1.156 222 T CB -0.336 68.581 68.868 0.081 0.000 0.863 222 T HN 0.742 nan 8.240 nan 0.000 0.430 223 I N -1.953 118.669 120.570 0.086 0.000 4.512 223 I HA 0.629 4.799 4.170 -0.000 0.000 0.215 223 I C -0.321 175.810 176.117 0.024 0.000 1.360 223 I CA -1.068 60.241 61.300 0.015 0.000 1.370 223 I CB 1.197 39.108 38.000 -0.149 0.000 1.496 223 I HN -0.119 nan 8.210 nan 0.000 0.536 224 S N -1.225 114.379 115.700 -0.159 0.000 2.595 224 S HA 0.741 5.211 4.470 -0.000 0.000 0.281 224 S C -1.617 172.649 174.600 -0.557 0.000 1.117 224 S CA -0.331 57.768 58.200 -0.167 0.000 0.873 224 S CB 1.754 64.983 63.200 0.047 0.000 1.108 224 S HN 0.501 nan 8.310 nan 0.000 0.477 225 Y N 0.063 120.031 120.300 -0.553 0.000 2.588 225 Y HA 0.758 5.308 4.550 -0.000 0.000 0.343 225 Y C -0.960 174.353 175.900 -0.978 0.000 1.065 225 Y CA -1.076 56.724 58.100 -0.500 0.000 1.038 225 Y CB 1.283 39.597 38.460 -0.244 0.000 1.297 225 Y HN 0.640 nan 8.280 nan 0.000 0.467 226 F N -1.069 118.964 119.950 0.139 0.000 2.668 226 F HA 0.433 4.960 4.527 0.000 0.000 0.309 226 F C -0.247 175.576 175.800 0.038 0.000 1.117 226 F CA -1.395 56.641 58.000 0.061 0.000 0.951 226 F CB 1.680 40.684 39.000 0.006 0.000 1.323 226 F HN 0.452 nan 8.300 nan 0.000 0.451 227 T N -1.384 113.300 114.554 0.217 0.000 2.946 227 T HA 0.093 4.443 4.350 -0.000 0.000 0.312 227 T C 1.304 176.056 174.700 0.088 0.000 1.066 227 T CA -0.224 61.944 62.100 0.113 0.000 1.138 227 T CB 0.675 69.593 68.868 0.084 0.000 1.014 227 T HN 0.877 nan 8.240 nan 0.000 0.544 228 R N 1.767 122.297 120.500 0.050 0.000 2.133 228 R HA -0.188 4.152 4.340 -0.000 0.000 0.247 228 R C 2.407 178.702 176.300 -0.007 0.000 1.151 228 R CA 1.912 58.023 56.100 0.018 0.000 0.971 228 R CB -1.254 29.054 30.300 0.013 0.000 0.866 228 R HN 0.622 nan 8.270 nan 0.000 0.447 229 S N 1.044 116.741 115.700 -0.006 0.000 2.365 229 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 229 S C 1.977 176.545 174.600 -0.053 0.000 1.039 229 S CA 1.549 59.731 58.200 -0.030 0.000 1.033 229 S CB -0.318 62.867 63.200 -0.025 0.000 0.887 229 S HN 0.571 nan 8.310 nan 0.000 0.447 230 I N 0.195 120.737 120.570 -0.045 0.000 2.480 230 I HA -0.003 4.166 4.170 -0.000 0.000 0.251 230 I C 1.892 177.936 176.117 -0.122 0.000 1.124 230 I CA 1.074 62.310 61.300 -0.107 0.000 1.444 230 I CB -0.263 37.648 38.000 -0.148 0.000 1.098 230 I HN 0.189 nan 8.210 nan 0.000 0.428 231 V N 2.228 122.117 119.914 -0.041 0.000 2.343 231 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 231 V C 2.828 178.843 176.094 -0.131 0.000 1.051 231 V CA 2.319 64.586 62.300 -0.055 0.000 1.036 231 V CB -1.131 30.692 31.823 0.000 0.000 0.654 231 V HN 0.534 nan 8.190 nan 0.000 0.451 232 R N 0.740 121.172 120.500 -0.113 0.000 2.096 232 R HA -0.263 4.077 4.340 -0.000 0.000 0.240 232 R C 2.088 178.346 176.300 -0.070 0.000 1.139 232 R CA 2.611 58.645 56.100 -0.111 0.000 0.952 232 R CB -0.453 29.803 30.300 -0.073 0.000 0.854 232 R HN 0.551 nan 8.270 nan 0.000 0.436 233 N N 0.205 118.858 118.700 -0.079 0.000 2.120 233 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 233 N C 1.791 177.285 175.510 -0.028 0.000 1.024 233 N CA 1.788 54.807 53.050 -0.051 0.000 0.852 233 N CB -0.104 38.325 38.487 -0.097 0.000 1.003 233 N HN 0.266 nan 8.380 nan 0.000 0.424 234 I N 0.272 120.774 120.570 -0.113 0.000 2.226 234 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 234 I C 1.730 177.791 176.117 -0.093 0.000 1.100 234 I CA 0.931 62.144 61.300 -0.146 0.000 1.374 234 I CB -0.255 37.611 38.000 -0.223 0.000 1.057 234 I HN 0.146 nan 8.210 nan 0.000 0.413 235 L N -0.560 120.605 121.223 -0.096 0.000 2.046 235 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 235 L C 2.704 179.590 176.870 0.026 0.000 1.077 235 L CA 1.535 56.332 54.840 -0.072 0.000 0.747 235 L CB -0.850 41.077 42.059 -0.221 0.000 0.896 235 L HN 0.246 nan 8.230 nan 0.000 0.432 236 Y N 0.798 121.061 120.300 -0.062 0.000 2.181 236 Y HA -0.265 4.284 4.550 -0.000 0.000 0.288 236 Y C 2.461 178.340 175.900 -0.035 0.000 1.146 236 Y CA 1.311 59.393 58.100 -0.031 0.000 1.164 236 Y CB -0.210 38.227 38.460 -0.038 0.000 0.982 236 Y HN 0.092 nan 8.280 nan 0.000 0.515 237 A N 0.564 123.389 122.820 0.007 0.000 1.902 237 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 237 A C 2.188 179.693 177.584 -0.132 0.000 1.181 237 A CA 1.915 53.901 52.037 -0.085 0.000 0.623 237 A CB -1.126 17.861 19.000 -0.022 0.000 0.818 237 A HN 0.574 nan 8.150 nan 0.000 0.443 238 I N -0.474 120.043 120.570 -0.088 0.000 2.830 238 I HA 0.002 4.171 4.170 -0.000 0.000 0.263 238 I C 1.507 177.580 176.117 -0.074 0.000 1.230 238 I CA 0.728 61.992 61.300 -0.061 0.000 1.480 238 I CB -0.572 37.412 38.000 -0.026 0.000 1.095 238 I HN 0.481 nan 8.210 nan 0.000 0.455 239 G N 1.997 110.722 108.800 -0.125 0.000 2.324 239 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.292 239 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.292 239 G C 0.143 175.022 174.900 -0.036 0.000 1.079 239 G CA 0.071 45.093 45.100 -0.130 0.000 1.026 239 G HN 0.579 nan 8.290 nan 0.000 0.506 240 A N -0.420 122.413 122.820 0.021 0.000 2.302 240 A HA 0.813 5.133 4.320 -0.000 0.000 0.285 240 A C 0.423 178.072 177.584 0.108 0.000 1.105 240 A CA 0.288 52.379 52.037 0.090 0.000 0.816 240 A CB 0.991 20.092 19.000 0.167 0.000 1.067 240 A HN 0.887 nan 8.150 nan 0.000 0.489 241 Q N 0.960 120.794 119.800 0.055 0.000 2.241 241 Q HA 0.674 5.014 4.340 -0.000 0.000 0.262 241 Q C -0.694 175.200 176.000 -0.177 0.000 1.014 241 Q CA -0.715 55.072 55.803 -0.026 0.000 0.885 241 Q CB 1.422 30.142 28.738 -0.030 0.000 1.311 241 Q HN 0.845 nan 8.270 nan 0.000 0.461 242 M N 2.241 121.655 119.600 -0.311 0.000 2.528 242 M HA 0.468 4.948 4.480 -0.000 0.000 0.318 242 M C -1.441 174.639 176.300 -0.366 0.000 1.195 242 M CA -0.259 54.688 55.300 -0.588 0.000 1.000 242 M CB 1.164 33.354 32.600 -0.684 0.000 1.615 242 M HN 0.725 nan 8.290 nan 0.000 0.469 243 K N 1.299 121.446 120.400 -0.421 0.000 2.556 243 K HA 0.527 4.847 4.320 -0.000 0.000 0.289 243 K C -2.046 174.338 176.600 -0.360 0.000 1.040 243 K CA -0.865 55.280 56.287 -0.236 0.000 0.894 243 K CB 1.249 33.709 32.500 -0.068 0.000 1.547 243 K HN 0.534 nan 8.250 nan 0.000 0.417 244 F N 1.236 121.168 119.950 -0.030 0.000 2.482 244 F HA 0.316 4.843 4.527 0.000 0.000 0.331 244 F C 0.212 176.018 175.800 0.010 0.000 1.115 244 F CA -0.427 57.564 58.000 -0.015 0.000 0.955 244 F CB 1.780 40.775 39.000 -0.008 0.000 1.136 244 F HN 0.517 nan 8.300 nan 0.000 0.452 245 D N 0.765 121.275 120.400 0.184 0.000 2.380 245 D HA 0.063 4.703 4.640 -0.000 0.000 0.254 245 D C 1.179 177.551 176.300 0.119 0.000 1.288 245 D CA 0.181 54.249 54.000 0.113 0.000 1.008 245 D CB 0.737 41.570 40.800 0.056 0.000 1.099 245 D HN 0.446 nan 8.370 nan 0.000 0.537 246 S N -0.255 115.492 115.700 0.077 0.000 2.383 246 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 246 S C 1.626 176.254 174.600 0.047 0.000 1.026 246 S CA 1.028 59.267 58.200 0.065 0.000 0.981 246 S CB -0.076 63.153 63.200 0.048 0.000 0.818 246 S HN 0.548 nan 8.310 nan 0.000 0.472 247 A N 0.465 123.307 122.820 0.038 0.000 2.238 247 A HA 0.528 4.848 4.320 -0.000 0.000 0.208 247 A C 1.613 179.226 177.584 0.048 0.000 1.177 247 A CA 0.599 52.653 52.037 0.028 0.000 0.804 247 A CB -0.837 18.167 19.000 0.007 0.000 0.823 247 A HN 0.961 nan 8.150 nan 0.000 0.482 248 G N -0.319 108.531 108.800 0.084 0.000 2.141 248 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 248 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 248 G C -0.264 174.799 174.900 0.273 0.000 0.982 248 G CA 0.114 45.277 45.100 0.105 0.000 0.662 248 G HN 0.701 nan 8.290 nan 0.000 0.527 249 N N 0.325 119.160 118.700 0.224 0.000 2.513 249 N HA 0.543 5.283 4.740 -0.000 0.000 0.274 249 N C -0.064 175.525 175.510 0.132 0.000 1.189 249 N CA -0.259 52.899 53.050 0.180 0.000 0.975 249 N CB 0.720 39.255 38.487 0.080 0.000 1.157 249 N HN 0.283 nan 8.380 nan 0.000 0.465 250 K N 0.546 120.951 120.400 0.009 0.000 2.262 250 K HA 0.427 4.747 4.320 -0.000 0.000 0.282 250 K C -1.034 175.520 176.600 -0.078 0.000 1.066 250 K CA -0.564 55.593 56.287 -0.218 0.000 0.901 250 K CB 1.144 33.520 32.500 -0.207 0.000 1.089 250 K HN 0.274 nan 8.250 nan 0.000 0.476 251 V N 4.377 124.203 119.914 -0.146 0.000 3.001 251 V HA 0.481 4.601 4.120 -0.000 0.000 0.314 251 V C -1.641 174.391 176.094 -0.103 0.000 1.099 251 V CA -0.748 61.551 62.300 -0.001 0.000 0.989 251 V CB 1.441 33.260 31.823 -0.007 0.000 1.040 251 V HN 0.581 nan 8.190 nan 0.000 0.434 252 Y N 3.728 123.995 120.300 -0.055 0.000 2.420 252 Y HA 0.731 5.281 4.550 -0.000 0.000 0.334 252 Y C 0.257 176.145 175.900 -0.021 0.000 1.094 252 Y CA -0.381 57.694 58.100 -0.043 0.000 1.126 252 Y CB 2.039 40.479 38.460 -0.033 0.000 1.217 252 Y HN 0.645 nan 8.280 nan 0.000 0.462 253 V N -0.397 119.562 119.914 0.075 0.000 3.040 253 V HA 1.072 5.192 4.120 -0.000 0.000 0.312 253 V C -0.878 175.252 176.094 0.060 0.000 1.115 253 V CA -0.991 61.343 62.300 0.056 0.000 0.998 253 V CB 1.538 33.376 31.823 0.025 0.000 1.042 253 V HN 0.994 nan 8.190 nan 0.000 0.433 254 A N 1.284 124.133 122.820 0.049 0.000 2.593 254 A HA 0.652 4.972 4.320 -0.000 0.000 0.290 254 A C -0.906 176.693 177.584 0.025 0.000 1.126 254 A CA -0.510 51.550 52.037 0.037 0.000 0.695 254 A CB 1.508 20.534 19.000 0.044 0.000 1.290 254 A HN 1.039 nan 8.150 nan 0.000 0.414 255 D N 0.247 120.657 120.400 0.016 0.000 2.450 255 D HA 0.012 4.652 4.640 -0.000 0.000 0.247 255 D C 1.152 177.460 176.300 0.013 0.000 1.162 255 D CA 0.071 54.078 54.000 0.011 0.000 0.879 255 D CB 1.135 41.938 40.800 0.006 0.000 1.163 255 D HN 0.441 nan 8.370 nan 0.000 0.472 256 c N 4.004 122.607 118.600 0.004 0.000 2.419 256 c HA -0.092 4.478 4.570 -0.000 0.000 0.283 256 c C 2.048 176.144 174.090 0.010 0.000 1.373 256 c CA 0.608 56.937 56.329 0.000 0.000 1.781 256 c CB -0.629 41.865 42.510 -0.026 0.000 1.886 256 c HN 0.590 nan 8.230 nan 0.000 0.520 257 K N -0.466 119.941 120.400 0.010 0.000 2.444 257 K HA 0.006 4.326 4.320 -0.000 0.000 0.193 257 K C 0.914 177.524 176.600 0.017 0.000 1.024 257 K CA 0.036 56.331 56.287 0.013 0.000 1.077 257 K CB -0.099 32.407 32.500 0.010 0.000 0.833 257 K HN 0.305 nan 8.250 nan 0.000 0.517 258 T N 1.729 116.294 114.554 0.019 0.000 2.750 258 T HA -0.045 4.305 4.350 -0.000 0.000 0.277 258 T C 0.054 174.770 174.700 0.027 0.000 0.996 258 T CA 0.022 62.133 62.100 0.019 0.000 1.195 258 T CB 0.014 68.894 68.868 0.021 0.000 0.963 258 T HN 0.110 nan 8.240 nan 0.000 0.516 259 S N 3.247 118.958 115.700 0.018 0.000 2.645 259 S HA 0.789 5.259 4.470 -0.000 0.000 0.266 259 S C 0.710 175.325 174.600 0.025 0.000 1.258 259 S CA -0.136 58.078 58.200 0.023 0.000 0.990 259 S CB 1.124 64.332 63.200 0.015 0.000 0.967 259 S HN 1.396 nan 8.310 nan 0.000 0.556 260 G N -0.514 108.304 108.800 0.030 0.000 2.408 260 G HA2 0.268 4.228 3.960 -0.000 0.000 0.682 260 G HA3 0.268 4.228 3.960 -0.000 0.000 0.682 260 G C -0.731 174.202 174.900 0.055 0.000 1.303 260 G CA -0.264 44.854 45.100 0.030 0.000 0.966 260 G HN 0.886 nan 8.290 nan 0.000 0.560 261 T N -0.860 113.725 114.554 0.051 0.000 2.868 261 T HA 0.676 5.026 4.350 -0.000 0.000 0.306 261 T C -0.841 173.895 174.700 0.060 0.000 1.224 261 T CA -0.523 61.630 62.100 0.088 0.000 1.012 261 T CB 1.191 70.108 68.868 0.082 0.000 1.221 261 T HN 0.855 nan 8.240 nan 0.000 0.499 262 I N 3.417 124.059 120.570 0.121 0.000 2.382 262 I HA 0.380 4.550 4.170 -0.000 0.000 0.286 262 I C -0.869 175.217 176.117 -0.051 0.000 1.002 262 I CA -0.851 60.421 61.300 -0.047 0.000 1.135 262 I CB 1.591 39.542 38.000 -0.081 0.000 1.288 262 I HN 0.500 nan 8.210 nan 0.000 0.448 263 D N 7.257 127.540 120.400 -0.194 0.000 2.392 263 D HA 0.335 4.975 4.640 -0.000 0.000 0.228 263 D C -0.655 175.489 176.300 -0.260 0.000 1.074 263 D CA -0.180 53.777 54.000 -0.073 0.000 0.838 263 D CB 1.167 41.950 40.800 -0.027 0.000 1.067 263 D HN 0.098 nan 8.370 nan 0.000 0.511 264 F N 1.303 121.215 119.950 -0.064 0.000 2.411 264 F HA 0.216 4.743 4.527 0.000 0.000 0.355 264 F C 1.030 176.532 175.800 -0.498 0.000 1.117 264 F CA -0.809 56.986 58.000 -0.343 0.000 1.139 264 F CB 0.915 39.652 39.000 -0.438 0.000 1.120 264 F HN 0.054 nan 8.300 nan 0.000 0.493 265 Q N 3.725 123.324 119.800 -0.335 0.000 2.331 265 Q HA 0.457 4.796 4.340 -0.000 0.000 0.257 265 Q C -1.521 174.295 176.000 -0.306 0.000 0.957 265 Q CA -0.074 55.595 55.803 -0.224 0.000 0.923 265 Q CB 0.394 29.060 28.738 -0.119 0.000 1.212 265 Q HN 0.442 nan 8.270 nan 0.000 0.443 266 F N 0.871 120.874 119.950 0.088 0.000 2.518 266 F HA 0.716 5.243 4.527 0.000 0.000 0.338 266 F C 1.360 177.185 175.800 0.041 0.000 1.065 266 F CA -0.265 57.773 58.000 0.064 0.000 1.012 266 F CB 0.713 39.752 39.000 0.065 0.000 1.297 266 F HN 0.629 nan 8.300 nan 0.000 0.489 267 G N -0.373 108.573 108.800 0.242 0.000 2.590 267 G HA2 0.044 4.004 3.960 -0.000 0.000 0.276 267 G HA3 0.044 4.004 3.960 -0.000 0.000 0.276 267 G C 0.110 175.078 174.900 0.112 0.000 1.337 267 G CA -0.247 44.931 45.100 0.131 0.000 1.030 267 G HN 0.839 nan 8.290 nan 0.000 0.534 268 N N -0.267 118.474 118.700 0.070 0.000 2.708 268 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 268 N C 0.210 175.757 175.510 0.061 0.000 1.017 268 N CA 1.120 54.201 53.050 0.052 0.000 0.742 268 N CB -1.392 37.117 38.487 0.038 0.000 0.943 268 N HN 0.617 nan 8.380 nan 0.000 0.539 269 N N -1.257 117.484 118.700 0.068 0.000 2.688 269 N HA -0.233 4.507 4.740 -0.000 0.000 0.258 269 N C -0.783 174.782 175.510 0.091 0.000 1.016 269 N CA 0.958 54.049 53.050 0.068 0.000 0.747 269 N CB -0.820 37.694 38.487 0.046 0.000 0.895 269 N HN 0.515 nan 8.380 nan 0.000 0.543 270 L N 0.261 121.571 121.223 0.145 0.000 2.343 270 L HA 0.429 4.769 4.340 -0.000 0.000 0.278 270 L C -0.103 176.938 176.870 0.285 0.000 0.996 270 L CA -0.466 54.492 54.840 0.196 0.000 0.831 270 L CB 1.533 43.710 42.059 0.197 0.000 1.232 270 L HN 0.159 nan 8.230 nan 0.000 0.413 271 K N 6.006 126.542 120.400 0.226 0.000 2.426 271 K HA 0.530 4.850 4.320 -0.000 0.000 0.254 271 K C -1.463 175.297 176.600 0.266 0.000 0.936 271 K CA -0.706 55.709 56.287 0.214 0.000 0.801 271 K CB 1.802 34.369 32.500 0.113 0.000 1.139 271 K HN 0.472 nan 8.250 nan 0.000 0.424 272 I N 3.144 123.946 120.570 0.386 0.000 2.362 272 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 272 I C -0.382 175.983 176.117 0.414 0.000 0.994 272 I CA -0.555 60.981 61.300 0.394 0.000 1.158 272 I CB 1.498 39.825 38.000 0.544 0.000 1.315 272 I HN 0.568 nan 8.210 nan 0.000 0.451 273 S N 5.646 121.504 115.700 0.263 0.000 2.442 273 S HA 0.631 5.101 4.470 -0.000 0.000 0.297 273 S C -0.105 174.643 174.600 0.246 0.000 1.131 273 S CA -0.561 57.786 58.200 0.245 0.000 1.092 273 S CB 1.612 64.897 63.200 0.141 0.000 0.998 273 S HN 0.329 nan 8.310 nan 0.000 0.478 274 V N 5.521 125.649 119.914 0.357 0.000 2.483 274 V HA 0.419 4.539 4.120 -0.000 0.000 0.297 274 V C -2.343 173.922 176.094 0.284 0.000 1.027 274 V CA -2.362 60.120 62.300 0.303 0.000 0.855 274 V CB 1.539 33.635 31.823 0.456 0.000 0.995 274 V HN 0.629 nan 8.190 nan 0.000 0.424 275 P HA 0.087 nan 4.420 nan 0.000 0.267 275 P C 1.184 178.603 177.300 0.198 0.000 1.205 275 P CA 0.259 63.446 63.100 0.145 0.000 0.765 275 P CB 1.384 33.136 31.700 0.086 0.000 0.828 276 V N 3.104 123.154 119.914 0.227 0.000 2.363 276 V HA -0.329 3.791 4.120 -0.000 0.000 0.254 276 V C 2.675 178.909 176.094 0.233 0.000 1.074 276 V CA 2.928 65.398 62.300 0.284 0.000 1.069 276 V CB -1.673 30.243 31.823 0.156 0.000 0.659 276 V HN 0.724 nan 8.190 nan 0.000 0.455 277 S N -0.421 115.356 115.700 0.128 0.000 2.400 277 S HA -0.245 4.225 4.470 -0.000 0.000 0.232 277 S C 1.763 176.393 174.600 0.050 0.000 1.025 277 S CA 1.446 59.696 58.200 0.083 0.000 0.993 277 S CB -0.455 62.776 63.200 0.052 0.000 0.808 277 S HN 0.673 nan 8.310 nan 0.000 0.478 278 E N 0.774 120.959 120.200 -0.025 0.000 2.204 278 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 278 E C 1.206 177.657 176.600 -0.248 0.000 0.990 278 E CA 0.887 57.176 56.400 -0.185 0.000 0.821 278 E CB -0.349 29.134 29.700 -0.360 0.000 0.750 278 E HN 0.728 nan 8.360 nan 0.000 0.477 279 F N 0.158 120.178 119.950 0.116 0.000 2.797 279 F HA 0.151 4.678 4.527 -0.000 0.000 0.302 279 F C 1.048 176.905 175.800 0.095 0.000 1.130 279 F CA 0.180 58.245 58.000 0.109 0.000 1.387 279 F CB 0.179 39.252 39.000 0.121 0.000 1.107 279 F HN -0.187 nan 8.300 nan 0.000 0.577 280 L N -0.034 121.318 121.223 0.215 0.000 2.295 280 L HA 0.351 4.691 4.340 -0.000 0.000 0.285 280 L C -1.035 175.947 176.870 0.187 0.000 1.035 280 L CA -0.657 54.285 54.840 0.170 0.000 0.806 280 L CB 1.456 43.581 42.059 0.111 0.000 1.214 280 L HN -0.122 nan 8.230 nan 0.000 0.426 281 F N 2.540 122.481 119.950 -0.015 0.000 2.529 281 F HA 0.388 4.914 4.527 -0.000 0.000 0.320 281 F C -0.116 175.608 175.800 -0.125 0.000 1.118 281 F CA -0.697 57.270 58.000 -0.055 0.000 0.915 281 F CB 1.853 40.822 39.000 -0.050 0.000 1.161 281 F HN 0.368 nan 8.300 nan 0.000 0.445 282 Q N 4.285 123.579 119.800 -0.843 0.000 2.360 282 Q HA 0.382 4.722 4.340 -0.000 0.000 0.254 282 Q C -0.579 174.700 176.000 -1.202 0.000 0.975 282 Q CA -0.346 54.952 55.803 -0.842 0.000 0.912 282 Q CB 0.960 29.314 28.738 -0.641 0.000 1.212 282 Q HN 0.740 nan 8.270 nan 0.000 0.452 283 T N 1.138 115.117 114.554 -0.958 0.000 2.943 283 T HA 0.672 5.022 4.350 -0.000 0.000 0.284 283 T C -0.665 173.537 174.700 -0.830 0.000 1.015 283 T CA -0.455 61.160 62.100 -0.808 0.000 1.042 283 T CB 0.725 69.107 68.868 -0.810 0.000 1.055 283 T HN 0.413 nan 8.240 nan 0.000 0.500 284 Y N -1.230 118.974 120.300 -0.160 0.000 2.602 284 Y HA 0.569 5.119 4.550 -0.000 0.000 0.342 284 Y C -0.068 175.999 175.900 0.280 0.000 1.029 284 Y CA -1.610 56.563 58.100 0.122 0.000 1.080 284 Y CB 1.008 39.514 38.460 0.077 0.000 1.284 284 Y HN 0.661 nan 8.280 nan 0.000 0.485 285 Y N 0.042 120.641 120.300 0.498 0.000 2.296 285 Y HA 0.047 4.596 4.550 -0.000 0.000 0.343 285 Y C 1.923 177.958 175.900 0.224 0.000 1.292 285 Y CA 0.615 58.901 58.100 0.310 0.000 1.490 285 Y CB 0.692 39.208 38.460 0.093 0.000 1.359 285 Y HN 0.750 nan 8.280 nan 0.000 0.599 286 T N -3.902 110.858 114.554 0.343 0.000 3.025 286 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 286 T C 1.445 176.238 174.700 0.155 0.000 1.126 286 T CA 1.155 63.378 62.100 0.205 0.000 1.105 286 T CB -0.538 68.424 68.868 0.156 0.000 0.884 286 T HN 0.621 nan 8.240 nan 0.000 0.522 287 S N 0.169 115.977 115.700 0.180 0.000 2.501 287 S HA 0.475 4.945 4.470 -0.000 0.000 0.220 287 S C 1.977 176.640 174.600 0.105 0.000 0.997 287 S CA 0.326 58.592 58.200 0.110 0.000 0.919 287 S CB -0.244 62.998 63.200 0.069 0.000 0.778 287 S HN 1.018 nan 8.310 nan 0.000 0.523 288 G N 1.233 110.127 108.800 0.156 0.000 2.253 288 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.209 288 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.209 288 G C -0.013 174.993 174.900 0.178 0.000 0.997 288 G CA -0.034 45.116 45.100 0.084 0.000 0.640 288 G HN 0.712 nan 8.290 nan 0.000 0.496 289 K N 2.522 123.088 120.400 0.277 0.000 2.270 289 K HA 0.487 4.807 4.320 -0.000 0.000 0.276 289 K C -1.980 174.929 176.600 0.515 0.000 1.023 289 K CA -1.457 55.033 56.287 0.339 0.000 0.955 289 K CB 1.403 34.052 32.500 0.248 0.000 0.975 289 K HN 0.160 nan 8.250 nan 0.000 0.471 290 P HA 0.037 nan 4.420 nan 0.000 0.274 290 P C -0.594 176.803 177.300 0.160 0.000 1.246 290 P CA -0.276 62.906 63.100 0.137 0.000 0.795 290 P CB 0.430 32.104 31.700 -0.043 0.000 1.006 291 F N 1.606 121.367 119.950 -0.315 0.000 2.444 291 F HA 0.135 4.662 4.527 -0.000 0.000 0.331 291 F C -0.371 175.363 175.800 -0.109 0.000 1.167 291 F CA -1.676 56.150 58.000 -0.290 0.000 1.262 291 F CB -0.901 37.885 39.000 -0.356 0.000 1.196 291 F HN 0.334 nan 8.300 nan 0.000 0.583 292 P HA -0.178 nan 4.420 nan 0.000 0.214 292 P C -0.033 177.296 177.300 0.048 0.000 1.163 292 P CA 1.894 65.032 63.100 0.063 0.000 0.889 292 P CB 0.371 32.099 31.700 0.047 0.000 0.790 293 K N -1.384 119.053 120.400 0.061 0.000 2.316 293 K HA 0.448 4.768 4.320 -0.000 0.000 0.234 293 K C -0.347 176.257 176.600 0.008 0.000 1.054 293 K CA -0.675 55.631 56.287 0.031 0.000 0.879 293 K CB 1.302 33.822 32.500 0.034 0.000 1.252 293 K HN 0.027 nan 8.250 nan 0.000 0.471 294 c N 1.015 119.607 118.600 -0.013 0.000 2.397 294 c HA 0.340 4.910 4.570 -0.000 0.000 0.343 294 c C 0.102 174.198 174.090 0.009 0.000 1.188 294 c CA -0.571 55.731 56.329 -0.045 0.000 1.992 294 c CB 0.926 43.408 42.510 -0.046 0.000 2.358 294 c HN 0.672 nan 8.230 nan 0.000 0.518 295 E N 0.692 120.906 120.200 0.023 0.000 2.354 295 E HA 0.316 4.666 4.350 -0.000 0.000 0.269 295 E C -0.704 175.961 176.600 0.109 0.000 1.036 295 E CA 0.048 56.489 56.400 0.068 0.000 0.876 295 E CB 0.616 30.364 29.700 0.079 0.000 1.009 295 E HN 0.421 nan 8.360 nan 0.000 0.416 296 V N 4.682 124.659 119.914 0.105 0.000 2.385 296 V HA 0.178 4.298 4.120 -0.000 0.000 0.269 296 V C 0.749 176.894 176.094 0.086 0.000 1.043 296 V CA -0.250 62.118 62.300 0.113 0.000 0.906 296 V CB 0.840 32.721 31.823 0.097 0.000 0.995 296 V HN 0.589 nan 8.190 nan 0.000 0.467 297 R N 4.817 125.393 120.500 0.126 0.000 4.464 297 R HA 0.419 4.759 4.340 -0.000 0.000 0.229 297 R C -0.557 175.756 176.300 0.020 0.000 1.916 297 R CA 0.140 56.277 56.100 0.061 0.000 1.601 297 R CB -0.201 30.150 30.300 0.085 0.000 1.315 297 R HN 0.633 nan 8.270 nan 0.000 0.725 298 I N 0.864 121.400 120.570 -0.058 0.000 2.497 298 I HA 0.325 4.495 4.170 -0.000 0.000 0.284 298 I C -0.164 175.852 176.117 -0.169 0.000 1.060 298 I CA -0.584 60.635 61.300 -0.136 0.000 1.071 298 I CB 1.525 39.460 38.000 -0.109 0.000 1.216 298 I HN 0.060 nan 8.210 nan 0.000 0.442 299 R N 3.549 123.871 120.500 -0.298 0.000 2.892 299 R HA 0.451 4.791 4.340 -0.000 0.000 0.265 299 R C -0.539 175.796 176.300 0.059 0.000 1.025 299 R CA -1.021 55.005 56.100 -0.123 0.000 0.982 299 R CB 2.312 32.566 30.300 -0.077 0.000 1.185 299 R HN 0.503 nan 8.270 nan 0.000 0.484 300 E N 1.116 121.368 120.200 0.086 0.000 2.384 300 E HA 0.114 4.464 4.350 -0.000 0.000 0.266 300 E C -0.916 175.794 176.600 0.183 0.000 1.012 300 E CA 0.349 56.818 56.400 0.114 0.000 0.901 300 E CB 0.933 30.666 29.700 0.056 0.000 0.967 300 E HN 0.402 nan 8.360 nan 0.000 0.435 301 S N 2.418 118.198 115.700 0.134 0.000 2.643 301 S HA 0.166 4.636 4.470 -0.000 0.000 0.270 301 S C -0.086 174.529 174.600 0.025 0.000 1.166 301 S CA -0.636 57.592 58.200 0.047 0.000 0.815 301 S CB 1.464 64.632 63.200 -0.054 0.000 1.139 301 S HN 0.643 nan 8.310 nan 0.000 0.472 302 E N 0.197 120.389 120.200 -0.012 0.000 2.447 302 E HA 0.129 4.479 4.350 -0.000 0.000 0.195 302 E C -0.610 175.991 176.600 0.001 0.000 1.028 302 E CA 0.363 56.764 56.400 0.001 0.000 0.876 302 E CB 0.218 29.914 29.700 -0.007 0.000 0.885 302 E HN 0.469 nan 8.360 nan 0.000 0.500 303 D N 0.932 121.316 120.400 -0.027 0.000 2.342 303 D HA 0.209 4.849 4.640 -0.000 0.000 0.243 303 D C -0.524 175.757 176.300 -0.031 0.000 1.019 303 D CA -0.509 53.477 54.000 -0.024 0.000 0.864 303 D CB 1.328 42.097 40.800 -0.052 0.000 1.315 303 D HN -0.123 nan 8.370 nan 0.000 0.468 304 N N 1.651 120.350 118.700 -0.002 0.000 2.414 304 N HA 0.379 5.119 4.740 -0.000 0.000 0.256 304 N C -0.356 175.077 175.510 -0.128 0.000 1.029 304 N CA -0.081 52.937 53.050 -0.053 0.000 0.948 304 N CB 1.535 40.129 38.487 0.178 0.000 1.102 304 N HN 0.345 nan 8.380 nan 0.000 0.496 305 I N 2.163 122.559 120.570 -0.290 0.000 2.533 305 I HA 0.309 4.478 4.170 -0.000 0.000 0.290 305 I C -0.475 175.517 176.117 -0.208 0.000 1.056 305 I CA -0.652 60.561 61.300 -0.146 0.000 1.057 305 I CB 2.165 40.156 38.000 -0.015 0.000 1.240 305 I HN 0.143 nan 8.210 nan 0.000 0.423 306 L N 5.794 126.944 121.223 -0.122 0.000 2.283 306 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 306 L C 0.778 177.693 176.870 0.075 0.000 1.033 306 L CA -0.209 54.556 54.840 -0.125 0.000 0.848 306 L CB 1.098 42.868 42.059 -0.482 0.000 1.226 306 L HN 0.771 nan 8.230 nan 0.000 0.429 307 G N 1.031 109.913 108.800 0.137 0.000 2.574 307 G HA2 0.089 4.049 3.960 -0.000 0.000 0.248 307 G HA3 0.089 4.049 3.960 -0.000 0.000 0.248 307 G C 0.422 175.432 174.900 0.183 0.000 1.422 307 G CA -0.210 44.987 45.100 0.161 0.000 1.051 307 G HN 0.529 nan 8.290 nan 0.000 0.560 308 D N 0.372 120.855 120.400 0.139 0.000 2.133 308 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 308 D C 2.072 178.415 176.300 0.071 0.000 0.997 308 D CA 1.554 55.617 54.000 0.105 0.000 0.840 308 D CB -0.401 40.519 40.800 0.199 0.000 0.947 308 D HN 0.680 nan 8.370 nan 0.000 0.452 309 N N -0.803 117.945 118.700 0.080 0.000 2.627 309 N HA -0.100 4.640 4.740 -0.000 0.000 0.196 309 N C 1.089 176.550 175.510 -0.083 0.000 1.268 309 N CA 0.037 53.060 53.050 -0.045 0.000 0.904 309 N CB -0.028 38.410 38.487 -0.081 0.000 1.016 309 N HN 0.188 nan 8.380 nan 0.000 0.448 310 F N 0.650 120.568 119.950 -0.054 0.000 2.423 310 F HA 0.334 4.860 4.527 -0.000 0.000 0.269 310 F C 1.693 177.459 175.800 -0.057 0.000 0.880 310 F CA -0.298 57.679 58.000 -0.038 0.000 1.134 310 F CB -0.210 38.783 39.000 -0.012 0.000 1.143 310 F HN -0.171 nan 8.300 nan 0.000 0.802 311 L N 1.118 122.254 121.223 -0.145 0.000 2.137 311 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 311 L C 2.440 179.128 176.870 -0.303 0.000 1.085 311 L CA 1.509 56.194 54.840 -0.259 0.000 0.760 311 L CB -0.776 41.249 42.059 -0.056 0.000 0.893 311 L HN 0.159 nan 8.230 nan 0.000 0.434 312 R N -0.442 119.920 120.500 -0.230 0.000 2.170 312 R HA -0.121 4.219 4.340 -0.000 0.000 0.242 312 R C 1.804 178.052 176.300 -0.088 0.000 1.145 312 R CA 1.414 57.416 56.100 -0.164 0.000 0.984 312 R CB -0.250 29.988 30.300 -0.103 0.000 0.869 312 R HN 0.309 nan 8.270 nan 0.000 0.455 313 S N -0.656 114.913 115.700 -0.218 0.000 2.634 313 S HA 0.296 4.766 4.470 -0.000 0.000 0.221 313 S C -0.021 174.443 174.600 -0.227 0.000 0.952 313 S CA -0.066 58.030 58.200 -0.174 0.000 0.930 313 S CB 0.965 64.048 63.200 -0.195 0.000 0.780 313 S HN 0.341 nan 8.310 nan 0.000 0.498 314 A N 0.776 123.450 122.820 -0.242 0.000 2.587 314 A HA 0.705 5.025 4.320 -0.000 0.000 0.293 314 A C -1.919 175.635 177.584 -0.050 0.000 1.087 314 A CA -0.616 51.321 52.037 -0.167 0.000 0.692 314 A CB 0.947 19.771 19.000 -0.292 0.000 1.291 314 A HN 0.258 nan 8.150 nan 0.000 0.407 315 Y N 1.425 121.675 120.300 -0.084 0.000 2.369 315 Y HA 0.543 5.093 4.550 -0.000 0.000 0.337 315 Y C -0.690 175.123 175.900 -0.144 0.000 0.961 315 Y CA -0.286 57.797 58.100 -0.029 0.000 1.186 315 Y CB 1.330 39.806 38.460 0.026 0.000 1.139 315 Y HN 0.469 nan 8.280 nan 0.000 0.494 316 V N 6.916 126.608 119.914 -0.370 0.000 2.417 316 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 316 V C -0.699 175.189 176.094 -0.344 0.000 1.024 316 V CA -0.967 61.120 62.300 -0.354 0.000 0.861 316 V CB 1.469 33.068 31.823 -0.374 0.000 0.985 316 V HN 0.501 nan 8.190 nan 0.000 0.436 317 V N 5.728 125.455 119.914 -0.312 0.000 2.293 317 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 317 V C -0.833 175.104 176.094 -0.261 0.000 1.021 317 V CA -0.681 61.502 62.300 -0.195 0.000 0.815 317 V CB 0.563 32.322 31.823 -0.107 0.000 1.025 317 V HN 0.724 nan 8.190 nan 0.000 0.448 318 Y N 2.981 123.068 120.300 -0.354 0.000 2.316 318 Y HA 0.415 4.965 4.550 0.000 0.000 0.331 318 Y C 0.875 176.498 175.900 -0.461 0.000 1.083 318 Y CA -0.618 57.212 58.100 -0.451 0.000 1.206 318 Y CB 0.745 38.794 38.460 -0.685 0.000 1.195 318 Y HN 0.543 nan 8.280 nan 0.000 0.497 319 N N 4.384 122.985 118.700 -0.164 0.000 2.664 319 N HA 0.178 4.918 4.740 -0.000 0.000 0.257 319 N C 0.177 175.638 175.510 -0.082 0.000 1.108 319 N CA -0.053 52.922 53.050 -0.126 0.000 0.822 319 N CB 0.548 38.994 38.487 -0.068 0.000 1.199 319 N HN 0.759 nan 8.380 nan 0.000 0.529 320 L N 0.681 121.824 121.223 -0.133 0.000 2.083 320 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 320 L C 1.245 178.236 176.870 0.201 0.000 1.083 320 L CA 0.984 55.797 54.840 -0.045 0.000 0.752 320 L CB -0.170 41.798 42.059 -0.151 0.000 0.899 320 L HN 0.338 nan 8.230 nan 0.000 0.433 321 D N 0.338 120.800 120.400 0.103 0.000 2.117 321 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 321 D C 1.382 177.736 176.300 0.091 0.000 0.987 321 D CA 1.264 55.326 54.000 0.103 0.000 0.829 321 D CB -0.129 40.709 40.800 0.064 0.000 0.961 321 D HN 0.324 nan 8.370 nan 0.000 0.460 322 D N 0.299 120.738 120.400 0.065 0.000 2.328 322 D HA 0.020 4.660 4.640 -0.000 0.000 0.221 322 D C 0.384 176.722 176.300 0.063 0.000 1.072 322 D CA 0.014 54.044 54.000 0.049 0.000 0.850 322 D CB 0.254 41.067 40.800 0.021 0.000 0.922 322 D HN 0.201 nan 8.370 nan 0.000 0.516 323 K N 0.171 120.644 120.400 0.122 0.000 3.020 323 K HA -0.229 4.091 4.320 -0.000 0.000 0.266 323 K C -0.071 176.577 176.600 0.080 0.000 1.067 323 K CA 0.844 57.225 56.287 0.157 0.000 0.780 323 K CB -1.469 31.095 32.500 0.107 0.000 1.220 323 K HN 0.297 nan 8.250 nan 0.000 0.483 324 K N 0.249 120.666 120.400 0.028 0.000 2.281 324 K HA 0.691 5.011 4.320 -0.000 0.000 0.242 324 K C -0.208 176.340 176.600 -0.087 0.000 0.971 324 K CA -0.851 55.420 56.287 -0.027 0.000 0.834 324 K CB 1.890 34.368 32.500 -0.036 0.000 1.181 324 K HN 0.003 nan 8.250 nan 0.000 0.435 325 I N 1.301 121.785 120.570 -0.144 0.000 2.571 325 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 325 I C -1.063 174.898 176.117 -0.260 0.000 1.115 325 I CA -0.443 60.695 61.300 -0.270 0.000 1.045 325 I CB 2.331 40.124 38.000 -0.345 0.000 1.238 325 I HN 0.549 nan 8.210 nan 0.000 0.424 326 S N 7.105 122.640 115.700 -0.275 0.000 2.536 326 S HA 0.783 5.253 4.470 -0.000 0.000 0.298 326 S C -0.536 173.907 174.600 -0.261 0.000 1.083 326 S CA -0.770 57.294 58.200 -0.227 0.000 0.995 326 S CB 2.263 65.361 63.200 -0.171 0.000 1.058 326 S HN 0.460 nan 8.310 nan 0.000 0.488 327 M N 1.372 120.838 119.600 -0.223 0.000 2.667 327 M HA 0.845 5.325 4.480 -0.000 0.000 0.286 327 M C -1.225 174.984 176.300 -0.152 0.000 1.270 327 M CA -0.829 54.352 55.300 -0.199 0.000 0.826 327 M CB 2.412 34.892 32.600 -0.201 0.000 1.743 327 M HN 0.788 nan 8.290 nan 0.000 0.460 328 A N 1.224 123.975 122.820 -0.116 0.000 2.594 328 A HA 0.765 5.085 4.320 -0.000 0.000 0.296 328 A C -2.992 174.598 177.584 0.009 0.000 1.056 328 A CA -1.107 50.894 52.037 -0.060 0.000 0.693 328 A CB 1.140 20.048 19.000 -0.153 0.000 1.278 328 A HN 0.469 nan 8.150 nan 0.000 0.408 329 P HA 0.138 nan 4.420 nan 0.000 0.264 329 P C 0.252 177.571 177.300 0.030 0.000 1.183 329 P CA 0.459 63.570 63.100 0.018 0.000 0.763 329 P CB 0.757 32.470 31.700 0.022 0.000 0.807 330 V N 3.615 123.507 119.914 -0.037 0.000 2.953 330 V HA 0.198 4.318 4.120 -0.000 0.000 0.304 330 V C 0.379 176.335 176.094 -0.230 0.000 1.073 330 V CA -0.166 62.104 62.300 -0.050 0.000 1.064 330 V CB 0.695 32.466 31.823 -0.086 0.000 1.047 330 V HN 0.591 nan 8.190 nan 0.000 0.478 331 K N 4.547 124.844 120.400 -0.172 0.000 2.535 331 K HA 0.385 4.705 4.320 -0.000 0.000 0.253 331 K C -1.824 174.721 176.600 -0.091 0.000 0.953 331 K CA -0.596 55.570 56.287 -0.202 0.000 0.863 331 K CB 0.908 33.328 32.500 -0.134 0.000 1.111 331 K HN 0.638 nan 8.250 nan 0.000 0.431 332 Y N 2.966 123.351 120.300 0.142 0.000 2.624 332 Y HA 0.158 4.707 4.550 -0.000 0.000 0.354 332 Y C 0.341 176.301 175.900 0.101 0.000 1.051 332 Y CA -0.266 57.946 58.100 0.187 0.000 1.377 332 Y CB 0.301 38.835 38.460 0.124 0.000 1.168 332 Y HN 0.467 nan 8.280 nan 0.000 0.525 333 T N -2.482 112.193 114.554 0.202 0.000 2.933 333 T HA 0.253 4.603 4.350 -0.000 0.000 0.305 333 T C 0.691 175.418 174.700 0.045 0.000 1.092 333 T CA -0.830 61.315 62.100 0.075 0.000 1.008 333 T CB 1.788 70.645 68.868 -0.019 0.000 1.102 333 T HN 0.342 nan 8.240 nan 0.000 0.469 334 S N 0.608 116.329 115.700 0.036 0.000 2.461 334 S HA 0.033 4.503 4.470 -0.000 0.000 0.228 334 S C 0.577 175.164 174.600 -0.022 0.000 1.005 334 S CA 0.338 58.551 58.200 0.021 0.000 0.942 334 S CB -0.538 62.676 63.200 0.023 0.000 0.776 334 S HN 0.743 nan 8.310 nan 0.000 0.514 335 E N 1.587 121.763 120.200 -0.040 0.000 2.437 335 E HA 0.225 4.575 4.350 -0.000 0.000 0.263 335 E C -0.493 176.047 176.600 -0.100 0.000 1.030 335 E CA 0.099 56.460 56.400 -0.065 0.000 0.934 335 E CB 0.774 30.430 29.700 -0.074 0.000 0.943 335 E HN 0.187 nan 8.360 nan 0.000 0.444 336 S N 1.345 116.990 115.700 -0.092 0.000 2.549 336 S HA 0.357 4.827 4.470 -0.000 0.000 0.280 336 S C -1.770 172.772 174.600 -0.097 0.000 1.109 336 S CA -0.777 57.359 58.200 -0.107 0.000 0.905 336 S CB 1.461 64.616 63.200 -0.075 0.000 1.081 336 S HN 0.506 nan 8.310 nan 0.000 0.477 337 D N 3.199 123.532 120.400 -0.111 0.000 2.584 337 D HA 0.285 4.925 4.640 -0.000 0.000 0.238 337 D C -1.107 175.146 176.300 -0.077 0.000 1.302 337 D CA -0.169 53.775 54.000 -0.092 0.000 0.884 337 D CB 0.170 40.901 40.800 -0.116 0.000 1.456 337 D HN 0.522 nan 8.370 nan 0.000 0.528 338 I N 2.220 122.765 120.570 -0.042 0.000 2.352 338 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 338 I C 0.236 176.356 176.117 0.005 0.000 1.036 338 I CA -0.731 60.563 61.300 -0.009 0.000 1.336 338 I CB 1.422 39.428 38.000 0.010 0.000 1.407 338 I HN 0.108 nan 8.210 nan 0.000 0.497 339 V N 6.531 126.456 119.914 0.017 0.000 2.919 339 V HA 0.772 4.892 4.120 -0.000 0.000 0.316 339 V C 0.227 176.345 176.094 0.040 0.000 1.077 339 V CA -0.550 61.764 62.300 0.023 0.000 0.977 339 V CB 1.977 33.810 31.823 0.018 0.000 1.039 339 V HN 0.825 nan 8.190 nan 0.000 0.441 340 A N 5.297 128.140 122.820 0.037 0.000 2.386 340 A HA 0.571 4.891 4.320 -0.000 0.000 0.248 340 A C -0.061 177.549 177.584 0.045 0.000 1.082 340 A CA -0.313 51.751 52.037 0.046 0.000 0.789 340 A CB 0.009 19.033 19.000 0.040 0.000 1.025 340 A HN 0.797 nan 8.150 nan 0.000 0.490 341 I N 3.114 123.714 120.570 0.050 0.000 2.379 341 I HA 0.063 4.233 4.170 -0.000 0.000 0.290 341 I C 0.186 176.322 176.117 0.032 0.000 1.063 341 I CA -0.259 61.065 61.300 0.039 0.000 1.351 341 I CB 0.215 38.238 38.000 0.038 0.000 1.410 341 I HN 0.640 nan 8.210 nan 0.000 0.505 342 N N 0.000 118.715 118.700 0.024 0.000 1.763 342 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 342 N CA 0.000 53.062 53.050 0.021 0.000 0.885 342 N CB 0.000 38.498 38.487 0.018 0.000 1.341 342 N HN 0.000 nan 8.380 nan 0.000 0.667