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 1rrq_1_A DATA FIRST_RESID 9 DATA SEQUENCE PAREFQRDLL DWFARERRDL PWRKDRDPYK VWVSEVMLQQ TRVETVIPYF DATA SEQUENCE EQFIDRFPTL EALADADEDE VLKAWEGLGY YSRVRNLHAA VKEVKTRYGG DATA SEQUENCE KVPDDPDEFS RLKGVGPYTV GAVLSLAYGV PEPAVNGNVM RVLSRLFLVT DATA SEQUENCE DDIAKCSTRK RFEQIVREIM AYENPGAFNE ALIELGALVC TPRRPSCLLC DATA SEQUENCE PVQAYCQAFA EGVAEELPVK MXXXXVKQVP LAVAVLADDE GRVLIRKRDS DATA SEQUENCE TGLLANLWEF PSCETDGADG KEKLEQMVGX XXXLQVELTE PIVSFEHAFS DATA SEQUENCE HLVWQLTVFP GRLVHGGPVE EPYRLAPEDE LKAYAFPVSH QRVWREYKEW DATA SEQUENCE AS 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.475 177.300 0.292 0.000 1.155 9 P CA 0.000 63.270 63.100 0.284 0.000 0.800 9 P CB 0.000 31.972 31.700 0.454 0.000 0.726 10 A N 1.037 123.973 122.820 0.193 0.000 1.894 10 A HA -0.317 3.608 4.320 -0.659 0.000 0.220 10 A C 2.220 179.934 177.584 0.216 0.000 1.237 10 A CA 2.043 54.183 52.037 0.172 0.000 0.660 10 A CB -0.286 nan 19.000 nan 0.000 0.835 10 A HN 0.150 nan 8.150 nan 0.000 0.461 11 R N -1.029 119.577 120.500 0.177 0.000 2.092 11 R HA -0.055 3.890 4.340 -0.659 0.000 0.231 11 R C 2.509 178.923 176.300 0.190 0.000 1.119 11 R CA 1.791 57.988 56.100 0.160 0.000 0.970 11 R CB -1.061 29.312 30.300 0.120 0.000 0.864 11 R HN 0.795 nan 8.270 nan 0.000 0.440 12 E N 0.554 120.903 120.200 0.249 0.000 2.015 12 E HA -0.165 3.790 4.350 -0.659 0.000 0.191 12 E C 1.728 178.505 176.600 0.295 0.000 0.991 12 E CA 1.246 57.827 56.400 0.302 0.000 0.802 12 E CB -0.971 28.967 29.700 0.396 0.000 0.759 12 E HN 0.354 nan 8.360 nan 0.000 0.447 13 F N 1.577 121.542 119.950 0.025 0.000 2.065 13 F HA -0.270 3.867 4.527 -0.649 0.000 0.298 13 F C 2.634 178.337 175.800 -0.161 0.000 1.112 13 F CA 2.631 60.290 58.000 -0.568 0.000 1.212 13 F CB -0.301 38.300 39.000 -0.665 0.000 0.975 13 F HN 0.233 nan 8.300 nan 0.000 0.476 14 Q N -0.148 119.775 119.800 0.205 0.000 2.197 14 Q HA -0.275 3.670 4.340 -0.659 0.000 0.207 14 Q C 2.491 178.526 176.000 0.057 0.000 0.984 14 Q CA 2.341 58.264 55.803 0.199 0.000 0.869 14 Q CB -0.390 28.492 28.738 0.240 0.000 0.906 14 Q HN 0.609 nan 8.270 nan 0.000 0.426 15 R N 0.852 121.381 120.500 0.049 0.000 2.075 15 R HA -0.110 3.835 4.340 -0.659 0.000 0.226 15 R C 1.611 177.921 176.300 0.017 0.000 1.114 15 R CA 1.652 57.785 56.100 0.056 0.000 0.972 15 R CB -0.966 29.387 30.300 0.089 0.000 0.869 15 R HN 0.267 nan 8.270 nan 0.000 0.437 16 D N 0.452 120.824 120.400 -0.046 0.000 2.183 16 D HA -0.050 4.195 4.640 -0.659 0.000 0.203 16 D C 1.896 178.131 176.300 -0.109 0.000 0.969 16 D CA 0.787 54.758 54.000 -0.049 0.000 0.842 16 D CB 0.048 40.835 40.800 -0.022 0.000 0.957 16 D HN 0.322 nan 8.370 nan 0.000 0.484 17 L N 0.548 121.588 121.223 -0.304 0.000 2.007 17 L HA -0.070 3.875 4.340 -0.659 0.000 0.205 17 L C 2.379 179.286 176.870 0.063 0.000 1.073 17 L CA 0.791 55.466 54.840 -0.275 0.000 0.744 17 L CB -0.286 41.412 42.059 -0.602 0.000 0.898 17 L HN -0.000 nan 8.230 nan 0.000 0.435 18 L N -0.363 120.890 121.223 0.050 0.000 2.127 18 L HA -0.267 3.678 4.340 -0.659 0.000 0.211 18 L C 2.295 179.283 176.870 0.197 0.000 1.089 18 L CA 1.216 56.156 54.840 0.168 0.000 0.757 18 L CB -0.660 41.486 42.059 0.144 0.000 0.899 18 L HN 0.381 nan 8.230 nan 0.000 0.434 19 D N -0.690 119.795 120.400 0.141 0.000 2.097 19 D HA -0.221 4.024 4.640 -0.659 0.000 0.197 19 D C 1.809 178.181 176.300 0.119 0.000 0.984 19 D CA 1.145 55.209 54.000 0.108 0.000 0.826 19 D CB -0.074 40.779 40.800 0.088 0.000 0.973 19 D HN 0.421 nan 8.370 nan 0.000 0.460 20 W N 0.978 122.278 121.300 -0.001 0.000 2.338 20 W HA -0.268 4.105 4.660 -0.479 0.000 0.304 20 W C 2.043 178.586 176.519 0.040 0.000 1.212 20 W CA 1.180 58.523 57.345 -0.003 0.000 1.264 20 W CB -0.682 28.759 29.460 -0.031 0.000 1.142 20 W HN -0.104 nan 8.180 nan 0.000 0.512 21 F N 1.579 121.513 119.950 -0.026 0.000 2.102 21 F HA -0.145 4.239 4.527 -0.239 0.000 0.298 21 F C 2.361 177.987 175.800 -0.290 0.000 1.105 21 F CA 2.655 60.507 58.000 -0.247 0.000 1.239 21 F CB -1.196 37.818 39.000 0.024 0.000 0.991 21 F HN -0.051 nan 8.300 nan 0.000 0.474 22 A N 0.260 122.952 122.820 -0.213 0.000 1.978 22 A HA -0.150 3.775 4.320 -0.659 0.000 0.220 22 A C 2.290 179.673 177.584 -0.334 0.000 1.170 22 A CA 2.364 54.230 52.037 -0.284 0.000 0.636 22 A CB -1.212 17.731 19.000 -0.095 0.000 0.810 22 A HN 0.459 nan 8.150 nan 0.000 0.448 23 R N -0.754 119.545 120.500 -0.335 0.000 2.308 23 R HA 0.313 4.258 4.340 -0.659 0.000 0.202 23 R C 1.527 177.569 176.300 -0.430 0.000 0.898 23 R CA 1.241 57.153 56.100 -0.315 0.000 1.046 23 R CB -0.418 29.753 30.300 -0.216 0.000 1.026 23 R HN 0.509 nan 8.270 nan 0.000 0.512 24 E N 0.107 119.909 120.200 -0.664 0.000 2.514 24 E HA 0.112 4.067 4.350 -0.659 0.000 0.215 24 E C 0.282 176.505 176.600 -0.627 0.000 0.946 24 E CA -0.285 55.678 56.400 -0.729 0.000 1.038 24 E CB 0.346 29.283 29.700 -1.272 0.000 1.069 24 E HN 0.601 nan 8.360 nan 0.000 0.503 25 R N 1.402 121.480 120.500 -0.704 0.000 2.480 25 R HA 0.098 4.042 4.340 -0.659 0.000 0.303 25 R C -0.497 175.588 176.300 -0.359 0.000 0.985 25 R CA -0.075 55.673 56.100 -0.587 0.000 1.051 25 R CB 0.249 29.947 30.300 -1.004 0.000 0.935 25 R HN -0.117 nan 8.270 nan 0.000 0.410 26 R N 1.645 122.008 120.500 -0.229 0.000 2.643 26 R HA 0.045 3.990 4.340 -0.659 0.000 0.270 26 R C 0.032 176.196 176.300 -0.227 0.000 1.061 26 R CA 1.012 56.997 56.100 -0.192 0.000 1.107 26 R CB 0.423 30.644 30.300 -0.132 0.000 0.999 26 R HN 0.860 nan 8.270 nan 0.000 0.460 27 D N 4.704 124.970 120.400 -0.223 0.000 2.494 27 D HA 0.283 4.528 4.640 -0.659 0.000 0.217 27 D C 0.166 176.280 176.300 -0.309 0.000 1.153 27 D CA -0.272 53.584 54.000 -0.239 0.000 0.954 27 D CB -0.068 40.620 40.800 -0.187 0.000 1.034 27 D HN 0.252 nan 8.370 nan 0.000 0.518 28 L N 0.904 121.853 121.223 -0.457 0.000 2.399 28 L HA 0.386 4.331 4.340 -0.659 0.000 0.265 28 L C -1.171 175.202 176.870 -0.829 0.000 1.089 28 L CA -1.943 52.430 54.840 -0.780 0.000 0.802 28 L CB 1.742 43.065 42.059 -1.227 0.000 1.180 28 L HN 0.129 nan 8.230 nan 0.000 0.454 29 P HA -0.207 nan 4.420 nan 0.000 0.216 29 P C 0.924 178.033 177.300 -0.319 0.000 1.157 29 P CA 1.679 64.539 63.100 -0.400 0.000 0.880 29 P CB -0.054 31.561 31.700 -0.142 0.000 0.791 30 W N -1.139 119.895 121.300 -0.443 0.000 3.077 30 W HA 0.173 4.443 4.660 -0.650 0.000 0.245 30 W C 1.340 177.784 176.519 -0.126 0.000 1.316 30 W CA -0.035 57.078 57.345 -0.387 0.000 1.537 30 W CB -1.174 27.869 29.460 -0.695 0.000 1.131 30 W HN -0.164 nan 8.180 nan 0.000 0.695 31 R N 0.734 121.076 120.500 -0.262 0.000 2.359 31 R HA 0.140 4.085 4.340 -0.659 0.000 0.231 31 R C 1.613 177.870 176.300 -0.072 0.000 0.913 31 R CA -0.014 56.016 56.100 -0.118 0.000 1.075 31 R CB 0.024 30.203 30.300 -0.202 0.000 1.087 31 R HN 0.210 nan 8.270 nan 0.000 0.515 32 K N 0.739 121.111 120.400 -0.046 0.000 2.148 32 K HA -0.108 3.817 4.320 -0.659 0.000 0.204 32 K C 0.204 176.818 176.600 0.024 0.000 1.050 32 K CA 1.396 57.676 56.287 -0.012 0.000 0.942 32 K CB 0.077 32.591 32.500 0.022 0.000 0.724 32 K HN 0.255 nan 8.250 nan 0.000 0.446 33 D N -2.433 118.003 120.400 0.059 0.000 2.677 33 D HA 0.173 4.418 4.640 -0.659 0.000 0.298 33 D C -0.288 176.056 176.300 0.073 0.000 1.250 33 D CA -0.871 53.167 54.000 0.064 0.000 0.888 33 D CB 0.712 41.560 40.800 0.081 0.000 1.397 33 D HN -0.327 nan 8.370 nan 0.000 0.461 34 R N 0.094 120.625 120.500 0.051 0.000 2.609 34 R HA 0.227 4.172 4.340 -0.659 0.000 0.326 34 R C -0.581 175.718 176.300 -0.002 0.000 1.090 34 R CA -0.492 55.622 56.100 0.023 0.000 1.072 34 R CB -0.785 29.513 30.300 -0.003 0.000 1.330 34 R HN 0.528 nan 8.270 nan 0.000 0.572 35 D N 1.452 121.888 120.400 0.060 0.000 2.434 35 D HA 0.048 4.293 4.640 -0.659 0.000 0.252 35 D C -1.477 174.865 176.300 0.071 0.000 1.185 35 D CA -1.800 52.247 54.000 0.079 0.000 0.886 35 D CB 1.471 42.369 40.800 0.163 0.000 1.148 35 D HN -0.089 nan 8.370 nan 0.000 0.483 36 P HA -0.225 nan 4.420 nan 0.000 0.215 36 P C 1.072 178.516 177.300 0.239 0.000 1.163 36 P CA 1.286 64.356 63.100 -0.051 0.000 0.894 36 P CB -0.186 31.424 31.700 -0.149 0.000 0.791 37 Y N 1.211 121.643 120.300 0.219 0.000 2.128 37 Y HA -0.223 3.934 4.550 -0.655 0.000 0.284 37 Y C 1.884 177.977 175.900 0.321 0.000 1.154 37 Y CA 1.745 60.039 58.100 0.322 0.000 1.149 37 Y CB -0.743 37.861 38.460 0.240 0.000 0.976 37 Y HN -0.146 nan 8.280 nan 0.000 0.505 38 K N -0.759 119.713 120.400 0.120 0.000 2.155 38 K HA -0.069 3.856 4.320 -0.659 0.000 0.203 38 K C 2.037 178.782 176.600 0.241 0.000 1.052 38 K CA 1.278 57.648 56.287 0.139 0.000 0.948 38 K CB -0.233 32.474 32.500 0.345 0.000 0.728 38 K HN 0.230 nan 8.250 nan 0.000 0.448 39 V N 0.421 120.447 119.914 0.188 0.000 2.358 39 V HA -0.208 3.517 4.120 -0.659 0.000 0.246 39 V C 1.962 178.155 176.094 0.165 0.000 1.047 39 V CA 1.346 63.725 62.300 0.132 0.000 1.035 39 V CB -0.491 31.369 31.823 0.062 0.000 0.658 39 V HN 0.481 nan 8.190 nan 0.000 0.452 40 W N 0.911 122.210 121.300 -0.000 0.000 2.335 40 W HA -0.179 4.083 4.660 -0.663 0.000 0.311 40 W C 2.320 178.843 176.519 0.007 0.000 1.213 40 W CA 1.976 59.350 57.345 0.049 0.000 1.274 40 W CB -0.928 28.618 29.460 0.142 0.000 1.148 40 W HN 0.129 nan 8.180 nan 0.000 0.498 41 V N 1.485 121.432 119.914 0.054 0.000 2.295 41 V HA -0.345 3.380 4.120 -0.659 0.000 0.246 41 V C 2.765 178.853 176.094 -0.011 0.000 1.049 41 V CA 2.784 65.021 62.300 -0.104 0.000 1.024 41 V CB -1.566 30.136 31.823 -0.201 0.000 0.648 41 V HN 0.347 nan 8.190 nan 0.000 0.447 42 S N -0.184 115.519 115.700 0.005 0.000 2.356 42 S HA -0.250 3.825 4.470 -0.659 0.000 0.223 42 S C 1.864 176.230 174.600 -0.390 0.000 1.032 42 S CA 1.512 59.464 58.200 -0.414 0.000 1.005 42 S CB -0.529 62.084 63.200 -0.978 0.000 0.867 42 S HN 0.601 nan 8.310 nan 0.000 0.449 43 E N 1.073 121.176 120.200 -0.162 0.000 2.118 43 E HA -0.064 3.891 4.350 -0.659 0.000 0.195 43 E C 2.352 178.996 176.600 0.074 0.000 0.992 43 E CA 1.145 57.539 56.400 -0.010 0.000 0.804 43 E CB -0.705 29.058 29.700 0.106 0.000 0.741 43 E HN 0.507 nan 8.360 nan 0.000 0.458 44 V N 1.229 121.209 119.914 0.111 0.000 2.307 44 V HA -0.228 3.497 4.120 -0.659 0.000 0.245 44 V C 2.451 178.620 176.094 0.125 0.000 1.045 44 V CA 1.530 63.918 62.300 0.147 0.000 1.024 44 V CB -0.435 31.465 31.823 0.129 0.000 0.651 44 V HN 0.245 nan 8.190 nan 0.000 0.449 45 M N -0.658 118.957 119.600 0.026 0.000 2.159 45 M HA -0.166 3.919 4.480 -0.659 0.000 0.263 45 M C 2.045 178.224 176.300 -0.201 0.000 1.063 45 M CA 1.852 57.061 55.300 -0.152 0.000 1.110 45 M CB -0.416 31.993 32.600 -0.318 0.000 1.374 45 M HN 0.277 nan 8.290 nan 0.000 0.411 46 L N -0.403 120.692 121.223 -0.215 0.000 2.376 46 L HA -0.088 3.857 4.340 -0.659 0.000 0.219 46 L C 0.745 177.550 176.870 -0.109 0.000 1.133 46 L CA 0.206 54.928 54.840 -0.197 0.000 0.816 46 L CB -0.498 41.411 42.059 -0.251 0.000 0.933 46 L HN 0.307 nan 8.230 nan 0.000 0.449 47 Q N 1.410 121.184 119.800 -0.044 0.000 2.244 47 Q HA -0.035 3.910 4.340 -0.659 0.000 0.278 47 Q C 0.057 176.051 176.000 -0.010 0.000 1.093 47 Q CA 0.057 55.853 55.803 -0.012 0.000 0.916 47 Q CB 0.330 29.107 28.738 0.065 0.000 1.159 47 Q HN 0.139 nan 8.270 nan 0.000 0.384 48 Q N -0.256 119.522 119.800 -0.038 0.000 2.461 48 Q HA -0.194 3.751 4.340 -0.659 0.000 0.273 48 Q C -0.817 175.108 176.000 -0.126 0.000 1.163 48 Q CA 1.274 57.049 55.803 -0.048 0.000 0.929 48 Q CB -2.035 26.736 28.738 0.055 0.000 1.334 48 Q HN 0.684 nan 8.270 nan 0.000 0.499 49 T N -0.317 114.160 114.554 -0.127 0.000 2.909 49 T HA 0.544 4.499 4.350 -0.659 0.000 0.299 49 T C -0.131 174.499 174.700 -0.117 0.000 1.073 49 T CA -0.970 61.033 62.100 -0.162 0.000 0.999 49 T CB 1.904 70.640 68.868 -0.219 0.000 1.098 49 T HN 0.006 nan 8.240 nan 0.000 0.477 50 R N 1.317 121.758 120.500 -0.098 0.000 2.491 50 R HA 0.311 4.255 4.340 -0.659 0.000 0.283 50 R C 1.366 177.657 176.300 -0.015 0.000 1.072 50 R CA -0.170 55.901 56.100 -0.048 0.000 1.048 50 R CB -0.005 30.274 30.300 -0.036 0.000 0.983 50 R HN 0.489 nan 8.270 nan 0.000 0.450 51 V N 2.950 122.882 119.914 0.030 0.000 2.392 51 V HA -0.258 3.467 4.120 -0.659 0.000 0.249 51 V C 1.487 177.659 176.094 0.129 0.000 1.059 51 V CA 1.931 64.300 62.300 0.115 0.000 1.051 51 V CB -0.419 31.503 31.823 0.166 0.000 0.658 51 V HN 0.722 nan 8.190 nan 0.000 0.455 52 E N 0.112 120.357 120.200 0.075 0.000 2.118 52 E HA -0.168 3.787 4.350 -0.659 0.000 0.195 52 E C 2.273 178.923 176.600 0.083 0.000 0.992 52 E CA 1.838 58.278 56.400 0.067 0.000 0.804 52 E CB -0.670 29.053 29.700 0.038 0.000 0.741 52 E HN 0.582 nan 8.360 nan 0.000 0.458 53 T N -0.142 114.452 114.554 0.066 0.000 2.896 53 T HA -0.042 3.912 4.350 -0.659 0.000 0.263 53 T C 1.976 176.767 174.700 0.151 0.000 1.050 53 T CA 0.860 63.012 62.100 0.087 0.000 1.140 53 T CB -0.153 68.716 68.868 0.001 0.000 0.877 53 T HN -0.031 nan 8.240 nan 0.000 0.457 54 V N 1.621 121.586 119.914 0.085 0.000 2.295 54 V HA -0.136 3.589 4.120 -0.659 0.000 0.246 54 V C 2.371 178.645 176.094 0.299 0.000 1.049 54 V CA 1.312 63.671 62.300 0.098 0.000 1.024 54 V CB -0.675 31.120 31.823 -0.046 0.000 0.648 54 V HN 0.465 nan 8.190 nan 0.000 0.447 55 I N 0.169 120.943 120.570 0.339 0.000 2.103 55 I HA -0.296 3.479 4.170 -0.659 0.000 0.241 55 I C -0.045 176.245 176.117 0.289 0.000 1.036 55 I CA 2.364 63.867 61.300 0.339 0.000 1.300 55 I CB -1.618 36.477 38.000 0.159 0.000 1.010 55 I HN 0.364 nan 8.210 nan 0.000 0.406 56 P HA -0.169 nan 4.420 nan 0.000 0.217 56 P C 1.408 178.752 177.300 0.074 0.000 1.150 56 P CA 1.552 64.704 63.100 0.087 0.000 0.832 56 P CB -0.088 31.609 31.700 -0.005 0.000 0.787 57 Y N -2.223 118.135 120.300 0.097 0.000 2.200 57 Y HA -0.139 4.014 4.550 -0.661 0.000 0.290 57 Y C 2.321 178.324 175.900 0.172 0.000 1.137 57 Y CA 1.220 59.361 58.100 0.069 0.000 1.163 57 Y CB -0.996 37.405 38.460 -0.097 0.000 0.988 57 Y HN -0.113 nan 8.280 nan 0.000 0.518 58 F N 1.044 121.133 119.950 0.231 0.000 2.102 58 F HA -0.195 3.947 4.527 -0.641 0.000 0.298 58 F C 2.109 178.064 175.800 0.257 0.000 1.105 58 F CA 1.828 59.971 58.000 0.239 0.000 1.239 58 F CB -0.338 38.852 39.000 0.317 0.000 0.991 58 F HN 0.012 nan 8.300 nan 0.000 0.474 59 E N -0.336 120.071 120.200 0.345 0.000 2.110 59 E HA -0.287 3.668 4.350 -0.659 0.000 0.193 59 E C 2.210 178.829 176.600 0.031 0.000 0.988 59 E CA 1.300 57.795 56.400 0.159 0.000 0.804 59 E CB -0.370 29.437 29.700 0.178 0.000 0.745 59 E HN 0.563 nan 8.360 nan 0.000 0.458 60 Q N 0.325 120.153 119.800 0.047 0.000 2.123 60 Q HA -0.161 3.783 4.340 -0.659 0.000 0.199 60 Q C 2.010 178.002 176.000 -0.014 0.000 0.966 60 Q CA 0.905 56.700 55.803 -0.013 0.000 0.845 60 Q CB -0.155 28.558 28.738 -0.042 0.000 0.907 60 Q HN 0.273 nan 8.270 nan 0.000 0.439 61 F N 1.343 121.262 119.950 -0.051 0.000 2.075 61 F HA -0.230 3.902 4.527 -0.658 0.000 0.297 61 F C 2.095 177.855 175.800 -0.068 0.000 1.113 61 F CA 1.272 59.283 58.000 0.018 0.000 1.218 61 F CB -0.148 38.924 39.000 0.121 0.000 0.984 61 F HN 0.063 nan 8.300 nan 0.000 0.472 62 I N 0.452 121.017 120.570 -0.010 0.000 2.361 62 I HA -0.261 3.513 4.170 -0.659 0.000 0.251 62 I C 1.850 177.910 176.117 -0.096 0.000 1.133 62 I CA 1.364 62.613 61.300 -0.084 0.000 1.413 62 I CB -1.424 36.384 38.000 -0.320 0.000 1.073 62 I HN 0.185 nan 8.210 nan 0.000 0.424 63 D N 0.148 120.469 120.400 -0.132 0.000 2.144 63 D HA -0.139 4.106 4.640 -0.659 0.000 0.200 63 D C 2.378 178.538 176.300 -0.235 0.000 0.978 63 D CA 0.793 54.713 54.000 -0.133 0.000 0.833 63 D CB -0.137 40.597 40.800 -0.110 0.000 0.961 63 D HN 0.081 nan 8.370 nan 0.000 0.470 64 R N -0.504 119.738 120.500 -0.429 0.000 2.127 64 R HA 0.045 3.990 4.340 -0.659 0.000 0.217 64 R C 0.092 175.839 176.300 -0.922 0.000 1.074 64 R CA 0.491 56.123 56.100 -0.781 0.000 0.991 64 R CB -0.404 29.189 30.300 -1.178 0.000 0.895 64 R HN 0.119 nan 8.270 nan 0.000 0.450 65 F N -0.147 119.667 119.950 -0.227 0.000 2.660 65 F HA 0.479 4.610 4.527 -0.660 0.000 0.352 65 F C -2.024 173.797 175.800 0.035 0.000 1.257 65 F CA -2.992 54.917 58.000 -0.152 0.000 1.200 65 F CB 1.868 40.694 39.000 -0.290 0.000 1.473 65 F HN 0.011 nan 8.300 nan 0.000 0.561 66 P HA -0.070 nan 4.420 nan 0.000 0.219 66 P C 0.424 177.855 177.300 0.219 0.000 1.146 66 P CA 1.488 64.683 63.100 0.159 0.000 0.808 66 P CB 0.221 31.958 31.700 0.062 0.000 0.779 67 T N -5.425 109.134 114.554 0.008 0.000 2.865 67 T HA 0.331 4.285 4.350 -0.659 0.000 0.294 67 T C 0.671 174.812 174.700 -0.931 0.000 1.119 67 T CA -0.914 60.971 62.100 -0.359 0.000 1.007 67 T CB 0.918 69.695 68.868 -0.153 0.000 1.225 67 T HN -0.119 nan 8.240 nan 0.000 0.515 68 L N 0.669 121.162 121.223 -1.216 0.000 2.127 68 L HA 0.032 3.976 4.340 -0.659 0.000 0.211 68 L C 2.995 179.684 176.870 -0.302 0.000 1.089 68 L CA 2.593 56.936 54.840 -0.829 0.000 0.757 68 L CB -0.955 40.925 42.059 -0.298 0.000 0.899 68 L HN 1.036 nan 8.230 nan 0.000 0.434 69 E N 0.019 120.099 120.200 -0.199 0.000 2.072 69 E HA -0.167 3.788 4.350 -0.659 0.000 0.191 69 E C 2.137 178.707 176.600 -0.051 0.000 0.985 69 E CA 1.365 57.718 56.400 -0.078 0.000 0.801 69 E CB -1.009 28.666 29.700 -0.043 0.000 0.750 69 E HN 0.768 nan 8.360 nan 0.000 0.452 70 A N 0.199 122.987 122.820 -0.054 0.000 1.902 70 A HA 0.076 4.001 4.320 -0.659 0.000 0.217 70 A C 2.453 180.062 177.584 0.042 0.000 1.181 70 A CA 1.780 53.837 52.037 0.034 0.000 0.623 70 A CB -0.459 18.591 19.000 0.083 0.000 0.818 70 A HN 0.569 nan 8.150 nan 0.000 0.443 71 L N -0.375 120.825 121.223 -0.039 0.000 2.093 71 L HA 0.005 3.950 4.340 -0.659 0.000 0.208 71 L C 2.659 179.493 176.870 -0.060 0.000 1.085 71 L CA 2.034 56.746 54.840 -0.213 0.000 0.755 71 L CB -0.776 41.237 42.059 -0.076 0.000 0.904 71 L HN 0.340 nan 8.230 nan 0.000 0.435 72 A N -0.934 121.887 122.820 0.001 0.000 1.902 72 A HA -0.210 3.715 4.320 -0.659 0.000 0.217 72 A C 1.951 179.558 177.584 0.038 0.000 1.181 72 A CA 1.910 53.964 52.037 0.028 0.000 0.623 72 A CB -0.752 18.249 19.000 0.001 0.000 0.818 72 A HN 0.532 nan 8.150 nan 0.000 0.443 73 D N -0.006 120.412 120.400 0.030 0.000 2.363 73 D HA 0.222 4.466 4.640 -0.659 0.000 0.220 73 D C 0.892 177.230 176.300 0.063 0.000 0.994 73 D CA 0.853 54.875 54.000 0.036 0.000 0.890 73 D CB -0.168 40.648 40.800 0.027 0.000 0.906 73 D HN 0.449 nan 8.370 nan 0.000 0.530 74 A N 0.711 123.576 122.820 0.075 0.000 2.304 74 A HA 0.230 4.155 4.320 -0.659 0.000 0.271 74 A C -0.191 177.459 177.584 0.110 0.000 1.091 74 A CA -0.437 51.636 52.037 0.059 0.000 0.812 74 A CB 0.518 19.474 19.000 -0.073 0.000 1.056 74 A HN -0.134 nan 8.150 nan 0.000 0.489 75 D N 0.384 120.832 120.400 0.079 0.000 2.350 75 D HA 0.207 4.452 4.640 -0.659 0.000 0.249 75 D C 1.101 177.451 176.300 0.084 0.000 1.119 75 D CA -0.017 54.045 54.000 0.102 0.000 0.886 75 D CB 0.948 41.787 40.800 0.065 0.000 1.195 75 D HN 0.713 nan 8.370 nan 0.000 0.437 76 E N 1.288 121.597 120.200 0.181 0.000 2.187 76 E HA -0.292 3.663 4.350 -0.659 0.000 0.199 76 E C 0.661 177.278 176.600 0.029 0.000 1.004 76 E CA 1.195 57.654 56.400 0.098 0.000 0.813 76 E CB 0.258 30.049 29.700 0.151 0.000 0.736 76 E HN 0.420 nan 8.360 nan 0.000 0.468 77 D N -0.162 120.278 120.400 0.067 0.000 2.117 77 D HA -0.170 4.075 4.640 -0.659 0.000 0.197 77 D C 2.092 178.435 176.300 0.072 0.000 0.987 77 D CA 1.841 55.896 54.000 0.092 0.000 0.829 77 D CB -0.361 40.508 40.800 0.114 0.000 0.961 77 D HN 0.461 nan 8.370 nan 0.000 0.460 78 E N 0.423 120.658 120.200 0.059 0.000 2.106 78 E HA -0.101 3.854 4.350 -0.659 0.000 0.192 78 E C 2.324 179.039 176.600 0.192 0.000 0.984 78 E CA 1.074 57.541 56.400 0.111 0.000 0.806 78 E CB -0.895 28.892 29.700 0.145 0.000 0.750 78 E HN 0.171 nan 8.360 nan 0.000 0.458 79 V N 0.682 120.619 119.914 0.037 0.000 2.358 79 V HA -0.169 3.556 4.120 -0.659 0.000 0.246 79 V C 2.731 178.944 176.094 0.198 0.000 1.047 79 V CA 1.604 63.895 62.300 -0.015 0.000 1.035 79 V CB -0.411 31.122 31.823 -0.485 0.000 0.658 79 V HN 0.521 nan 8.190 nan 0.000 0.452 80 L N -0.074 121.230 121.223 0.134 0.000 2.083 80 L HA -0.193 3.752 4.340 -0.659 0.000 0.209 80 L C 2.616 179.673 176.870 0.311 0.000 1.083 80 L CA 1.595 56.562 54.840 0.212 0.000 0.752 80 L CB -0.455 41.667 42.059 0.105 0.000 0.899 80 L HN 0.296 nan 8.230 nan 0.000 0.433 81 K N 0.693 121.236 120.400 0.238 0.000 2.097 81 K HA -0.127 3.798 4.320 -0.659 0.000 0.206 81 K C 1.900 178.691 176.600 0.319 0.000 1.049 81 K CA 1.588 58.013 56.287 0.228 0.000 0.933 81 K CB -0.306 32.271 32.500 0.128 0.000 0.717 81 K HN 0.229 nan 8.250 nan 0.000 0.442 82 A N -0.594 122.461 122.820 0.391 0.000 2.121 82 A HA -0.107 3.818 4.320 -0.659 0.000 0.218 82 A C 1.867 179.871 177.584 0.700 0.000 1.154 82 A CA 0.964 53.288 52.037 0.480 0.000 0.679 82 A CB -0.751 18.585 19.000 0.559 0.000 0.795 82 A HN 0.635 nan 8.150 nan 0.000 0.458 83 W N 0.775 122.347 121.300 0.453 0.000 3.220 83 W HA 0.182 4.448 4.660 -0.658 0.000 0.328 83 W C 0.233 177.037 176.519 0.476 0.000 1.205 83 W CA -0.154 57.439 57.345 0.414 0.000 1.773 83 W CB 0.089 29.748 29.460 0.332 0.000 1.086 83 W HN 0.418 nan 8.180 nan 0.000 0.622 84 E N 0.394 120.985 120.200 0.652 0.000 2.606 84 E HA 0.135 4.090 4.350 -0.659 0.000 0.248 84 E C 1.165 178.089 176.600 0.539 0.000 1.005 84 E CA 1.498 58.231 56.400 0.554 0.000 0.946 84 E CB -0.064 29.860 29.700 0.373 0.000 0.928 84 E HN 0.370 nan 8.360 nan 0.000 0.494 85 G N 3.953 113.078 108.800 0.541 0.000 2.213 85 G HA2 -0.279 3.286 3.960 -0.659 0.000 0.236 85 G HA3 -0.279 3.286 3.960 -0.659 0.000 0.236 85 G C 0.731 175.636 174.900 0.009 0.000 0.991 85 G CA 0.193 45.499 45.100 0.344 0.000 0.629 85 G HN 0.578 nan 8.290 nan 0.000 0.517 86 L N 0.919 121.928 121.223 -0.356 0.000 2.313 86 L HA 0.408 4.353 4.340 -0.659 0.000 0.214 86 L C 1.694 178.221 176.870 -0.571 0.000 1.119 86 L CA 1.367 55.725 54.840 -0.803 0.000 0.809 86 L CB -0.358 40.797 42.059 -1.506 0.000 0.933 86 L HN 1.299 nan 8.230 nan 0.000 0.449 87 G N -1.516 106.899 108.800 -0.642 0.000 2.746 87 G HA2 -0.288 3.277 3.960 -0.659 0.000 0.685 87 G HA3 -0.288 3.277 3.960 -0.659 0.000 0.685 87 G C -0.237 174.368 174.900 -0.492 0.000 1.350 87 G CA -0.343 44.383 45.100 -0.624 0.000 0.837 87 G HN 0.248 nan 8.290 nan 0.000 0.564 88 Y N -0.892 119.232 120.300 -0.294 0.000 2.980 88 Y HA -0.299 3.855 4.550 -0.659 0.000 0.199 88 Y C 1.770 177.608 175.900 -0.104 0.000 1.319 88 Y CA 0.715 58.757 58.100 -0.098 0.000 0.877 88 Y CB -1.318 37.121 38.460 -0.035 0.000 1.259 88 Y HN 0.657 nan 8.280 nan 0.000 0.437 89 Y N -0.815 119.654 120.300 0.281 0.000 2.483 89 Y HA -0.258 3.898 4.550 -0.657 0.000 0.291 89 Y C 2.317 178.137 175.900 -0.134 0.000 1.143 89 Y CA 1.352 59.492 58.100 0.066 0.000 1.289 89 Y CB -0.185 38.340 38.460 0.110 0.000 0.983 89 Y HN 0.455 nan 8.280 nan 0.000 0.556 90 S N 0.213 115.943 115.700 0.049 0.000 2.469 90 S HA -0.172 3.903 4.470 -0.659 0.000 0.238 90 S C 2.086 176.605 174.600 -0.136 0.000 0.998 90 S CA 0.913 59.084 58.200 -0.048 0.000 0.957 90 S CB -0.127 63.041 63.200 -0.053 0.000 0.764 90 S HN 0.449 nan 8.310 nan 0.000 0.514 91 R N -0.089 120.312 120.500 -0.166 0.000 2.075 91 R HA 0.004 3.949 4.340 -0.659 0.000 0.232 91 R C 2.258 178.266 176.300 -0.487 0.000 1.126 91 R CA 1.492 57.464 56.100 -0.214 0.000 0.963 91 R CB -0.683 29.602 30.300 -0.025 0.000 0.858 91 R HN 0.362 nan 8.270 nan 0.000 0.435 92 V N 0.735 120.091 119.914 -0.931 0.000 2.719 92 V HA -0.140 3.585 4.120 -0.659 0.000 0.252 92 V C 1.998 177.836 176.094 -0.428 0.000 1.065 92 V CA 1.430 63.125 62.300 -1.008 0.000 1.086 92 V CB -0.232 30.709 31.823 -1.470 0.000 0.700 92 V HN 0.205 nan 8.190 nan 0.000 0.467 93 R N 0.055 120.386 120.500 -0.281 0.000 2.115 93 R HA -0.055 3.890 4.340 -0.659 0.000 0.226 93 R C 2.065 178.315 176.300 -0.083 0.000 1.100 93 R CA 1.954 57.987 56.100 -0.112 0.000 0.980 93 R CB -0.286 29.968 30.300 -0.078 0.000 0.875 93 R HN 0.654 nan 8.270 nan 0.000 0.445 94 N N 0.016 118.647 118.700 -0.114 0.000 2.171 94 N HA -0.148 4.197 4.740 -0.659 0.000 0.184 94 N C 1.553 177.028 175.510 -0.057 0.000 1.021 94 N CA 0.613 53.623 53.050 -0.068 0.000 0.854 94 N CB -0.015 38.437 38.487 -0.058 0.000 0.994 94 N HN 0.032 nan 8.380 nan 0.000 0.426 95 L N 0.964 122.105 121.223 -0.137 0.000 2.017 95 L HA -0.173 3.772 4.340 -0.659 0.000 0.208 95 L C 2.108 178.894 176.870 -0.140 0.000 1.073 95 L CA 1.776 56.488 54.840 -0.213 0.000 0.745 95 L CB -0.854 40.990 42.059 -0.359 0.000 0.894 95 L HN 0.278 nan 8.230 nan 0.000 0.432 96 H N -0.913 118.032 119.070 -0.208 0.000 2.290 96 H HA -0.196 3.964 4.556 -0.659 0.000 0.298 96 H C 2.019 177.285 175.328 -0.103 0.000 1.087 96 H CA 1.195 57.147 56.048 -0.161 0.000 1.291 96 H CB 0.230 29.899 29.762 -0.155 0.000 1.369 96 H HN 0.514 nan 8.280 nan 0.000 0.492 97 A N 0.832 123.616 122.820 -0.060 0.000 1.933 97 A HA -0.106 3.819 4.320 -0.659 0.000 0.218 97 A C 2.545 180.126 177.584 -0.005 0.000 1.175 97 A CA 1.439 53.421 52.037 -0.093 0.000 0.628 97 A CB -0.880 18.083 19.000 -0.062 0.000 0.814 97 A HN 0.601 nan 8.150 nan 0.000 0.444 98 A N -0.815 122.036 122.820 0.052 0.000 1.930 98 A HA 0.048 3.973 4.320 -0.659 0.000 0.217 98 A C 2.191 179.919 177.584 0.241 0.000 1.175 98 A CA 1.596 53.752 52.037 0.197 0.000 0.627 98 A CB -0.768 18.462 19.000 0.384 0.000 0.815 98 A HN 0.355 nan 8.150 nan 0.000 0.443 99 V N -0.029 119.929 119.914 0.073 0.000 2.515 99 V HA -0.223 3.502 4.120 -0.659 0.000 0.250 99 V C 2.436 178.583 176.094 0.088 0.000 1.058 99 V CA 2.231 64.580 62.300 0.081 0.000 1.064 99 V CB -0.509 31.304 31.823 -0.016 0.000 0.675 99 V HN 0.545 nan 8.190 nan 0.000 0.461 100 K N -0.202 120.208 120.400 0.016 0.000 2.057 100 K HA -0.218 3.707 4.320 -0.659 0.000 0.206 100 K C 2.162 178.794 176.600 0.053 0.000 1.050 100 K CA 1.641 57.919 56.287 -0.016 0.000 0.935 100 K CB -0.123 32.304 32.500 -0.120 0.000 0.715 100 K HN 0.430 nan 8.250 nan 0.000 0.439 101 E N 1.022 121.277 120.200 0.092 0.000 2.058 101 E HA -0.176 3.779 4.350 -0.659 0.000 0.194 101 E C 1.790 178.546 176.600 0.260 0.000 0.997 101 E CA 1.431 57.922 56.400 0.150 0.000 0.801 101 E CB -0.187 29.617 29.700 0.174 0.000 0.746 101 E HN -0.009 nan 8.360 nan 0.000 0.450 102 V N 1.237 121.343 119.914 0.319 0.000 2.287 102 V HA -0.309 3.416 4.120 -0.659 0.000 0.248 102 V C 2.517 178.790 176.094 0.299 0.000 1.053 102 V CA 2.309 64.845 62.300 0.394 0.000 1.027 102 V CB -0.699 31.348 31.823 0.375 0.000 0.646 102 V HN 0.365 nan 8.190 nan 0.000 0.447 103 K N 0.332 120.845 120.400 0.188 0.000 1.965 103 K HA -0.266 3.659 4.320 -0.659 0.000 0.218 103 K C 2.399 179.055 176.600 0.093 0.000 1.048 103 K CA 2.595 58.953 56.287 0.118 0.000 0.960 103 K CB -0.688 31.852 32.500 0.066 0.000 0.732 103 K HN 0.616 nan 8.250 nan 0.000 0.444 104 T N -1.396 113.196 114.554 0.063 0.000 2.684 104 T HA -0.183 3.772 4.350 -0.659 0.000 0.267 104 T C 2.364 177.061 174.700 -0.004 0.000 1.036 104 T CA 2.152 64.266 62.100 0.024 0.000 1.148 104 T CB -0.587 68.285 68.868 0.007 0.000 0.863 104 T HN 0.449 nan 8.240 nan 0.000 0.436 105 R N -0.334 120.160 120.500 -0.010 0.000 2.140 105 R HA 0.315 4.260 4.340 -0.659 0.000 0.213 105 R C 1.836 177.929 176.300 -0.346 0.000 1.059 105 R CA 1.029 57.018 56.100 -0.185 0.000 1.000 105 R CB -1.241 28.909 30.300 -0.251 0.000 0.910 105 R HN 0.768 nan 8.270 nan 0.000 0.455 106 Y N -0.408 119.923 120.300 0.052 0.000 2.584 106 Y HA 0.419 4.575 4.550 -0.657 0.000 0.254 106 Y C 1.516 177.448 175.900 0.054 0.000 1.177 106 Y CA -0.312 57.821 58.100 0.056 0.000 1.216 106 Y CB 0.644 39.152 38.460 0.080 0.000 1.172 106 Y HN 0.417 nan 8.280 nan 0.000 0.529 107 G N 0.605 109.485 108.800 0.134 0.000 2.314 107 G HA2 -0.112 3.452 3.960 -0.659 0.000 0.292 107 G HA3 -0.112 3.452 3.960 -0.659 0.000 0.292 107 G C 1.153 176.125 174.900 0.119 0.000 1.059 107 G CA 0.358 45.518 45.100 0.100 0.000 0.982 107 G HN 1.061 nan 8.290 nan 0.000 0.505 108 G N -0.951 107.932 108.800 0.138 0.000 2.212 108 G HA2 -0.162 3.403 3.960 -0.659 0.000 0.267 108 G HA3 -0.162 3.403 3.960 -0.659 0.000 0.267 108 G C 0.397 175.386 174.900 0.149 0.000 1.002 108 G CA 1.523 46.699 45.100 0.127 0.000 0.729 108 G HN 1.860 nan 8.290 nan 0.000 0.517 109 K N 0.539 121.048 120.400 0.181 0.000 2.425 109 K HA 0.567 4.492 4.320 -0.659 0.000 0.259 109 K C 0.325 177.028 176.600 0.172 0.000 0.978 109 K CA -0.818 55.572 56.287 0.172 0.000 0.883 109 K CB 1.474 34.059 32.500 0.141 0.000 1.110 109 K HN 0.205 nan 8.250 nan 0.000 0.436 110 V N 7.125 127.162 119.914 0.205 0.000 2.452 110 V HA 0.066 3.791 4.120 -0.659 0.000 0.286 110 V C -1.899 174.206 176.094 0.017 0.000 0.995 110 V CA -0.956 61.434 62.300 0.151 0.000 1.116 110 V CB -0.382 31.548 31.823 0.180 0.000 0.954 110 V HN 0.797 nan 8.190 nan 0.000 0.473 111 P HA -0.025 nan 4.420 nan 0.000 0.263 111 P C 0.318 177.449 177.300 -0.282 0.000 1.175 111 P CA 0.321 63.271 63.100 -0.249 0.000 0.761 111 P CB 0.359 31.829 31.700 -0.383 0.000 0.794 112 D N 0.739 120.894 120.400 -0.407 0.000 2.395 112 D HA 0.035 4.279 4.640 -0.659 0.000 0.213 112 D C -0.420 175.706 176.300 -0.290 0.000 1.110 112 D CA 0.087 53.729 54.000 -0.595 0.000 0.835 112 D CB -0.139 39.949 40.800 -1.186 0.000 0.965 112 D HN 0.298 nan 8.370 nan 0.000 0.505 113 D N 0.599 120.897 120.400 -0.171 0.000 2.303 113 D HA 0.227 4.472 4.640 -0.659 0.000 0.236 113 D C -1.706 174.582 176.300 -0.020 0.000 1.068 113 D CA -2.157 51.795 54.000 -0.080 0.000 0.830 113 D CB 2.373 43.144 40.800 -0.049 0.000 1.109 113 D HN -0.316 nan 8.370 nan 0.000 0.496 114 P HA -0.201 nan 4.420 nan 0.000 0.217 114 P C 0.679 178.003 177.300 0.040 0.000 1.162 114 P CA 1.090 64.216 63.100 0.044 0.000 0.901 114 P CB 0.191 31.905 31.700 0.024 0.000 0.793 115 D N -1.263 119.148 120.400 0.019 0.000 2.182 115 D HA -0.171 4.074 4.640 -0.659 0.000 0.201 115 D C 2.160 178.470 176.300 0.017 0.000 0.986 115 D CA 1.840 55.848 54.000 0.014 0.000 0.847 115 D CB -0.201 40.607 40.800 0.014 0.000 0.942 115 D HN 0.307 nan 8.370 nan 0.000 0.467 116 E N 0.640 120.853 120.200 0.022 0.000 2.051 116 E HA -0.132 3.823 4.350 -0.659 0.000 0.189 116 E C 1.750 178.328 176.600 -0.037 0.000 0.979 116 E CA 0.466 56.875 56.400 0.015 0.000 0.803 116 E CB -1.049 nan 29.700 nan 0.000 0.761 116 E HN 0.265 nan 8.360 nan 0.000 0.451 117 F N 1.270 121.099 119.950 -0.203 0.000 2.186 117 F HA -0.029 4.103 4.527 -0.658 0.000 0.299 117 F C 2.717 178.402 175.800 -0.192 0.000 1.090 117 F CA 1.754 59.598 58.000 -0.260 0.000 1.307 117 F CB -0.368 38.466 39.000 -0.276 0.000 1.019 117 F HN 0.203 nan 8.300 nan 0.000 0.489 118 S N 0.315 115.913 115.700 -0.169 0.000 2.419 118 S HA -0.194 3.881 4.470 -0.659 0.000 0.233 118 S C 2.338 176.823 174.600 -0.191 0.000 1.016 118 S CA 1.360 59.432 58.200 -0.213 0.000 0.974 118 S CB -0.466 62.688 63.200 -0.077 0.000 0.786 118 S HN 0.501 nan 8.310 nan 0.000 0.492 119 R N 0.583 121.005 120.500 -0.129 0.000 2.280 119 R HA 0.386 4.331 4.340 -0.659 0.000 0.207 119 R C 0.984 177.235 176.300 -0.081 0.000 1.043 119 R CA 0.793 56.850 56.100 -0.071 0.000 1.006 119 R CB -1.224 29.073 30.300 -0.004 0.000 0.885 119 R HN 0.581 nan 8.270 nan 0.000 0.467 120 L N 1.344 122.465 121.223 -0.171 0.000 2.439 120 L HA 0.330 4.275 4.340 -0.659 0.000 0.269 120 L C 1.140 177.964 176.870 -0.077 0.000 1.179 120 L CA -0.260 54.515 54.840 -0.109 0.000 0.828 120 L CB 0.768 42.716 42.059 -0.185 0.000 1.106 120 L HN 0.474 nan 8.230 nan 0.000 0.467 121 K N 1.626 122.027 120.400 0.002 0.000 2.451 121 K HA 0.413 4.338 4.320 -0.659 0.000 0.280 121 K C 1.077 177.690 176.600 0.023 0.000 1.020 121 K CA 0.323 56.609 56.287 -0.001 0.000 1.008 121 K CB -0.009 32.492 32.500 0.002 0.000 0.917 121 K HN 0.960 nan 8.250 nan 0.000 0.478 122 G N 0.051 108.849 108.800 -0.003 0.000 2.217 122 G HA2 -0.205 3.360 3.960 -0.659 0.000 0.246 122 G HA3 -0.205 3.360 3.960 -0.659 0.000 0.246 122 G C 0.219 175.137 174.900 0.030 0.000 0.990 122 G CA 0.162 45.276 45.100 0.023 0.000 0.627 122 G HN 1.346 nan 8.290 nan 0.000 0.522 123 V N 2.147 122.024 119.914 -0.062 0.000 2.320 123 V HA 0.656 4.381 4.120 -0.659 0.000 0.265 123 V C 1.188 177.202 176.094 -0.133 0.000 1.048 123 V CA 0.254 62.444 62.300 -0.184 0.000 0.865 123 V CB 0.611 32.056 31.823 -0.630 0.000 1.043 123 V HN 0.676 nan 8.190 nan 0.000 0.474 124 G N 5.548 114.326 108.800 -0.038 0.000 2.671 124 G HA2 0.476 4.041 3.960 -0.659 0.000 0.275 124 G HA3 0.476 4.041 3.960 -0.659 0.000 0.275 124 G C -1.262 173.645 174.900 0.011 0.000 1.368 124 G CA -0.799 44.297 45.100 -0.008 0.000 1.044 124 G HN 0.471 nan 8.290 nan 0.000 0.543 125 P HA -0.203 nan 4.420 nan 0.000 0.216 125 P C 1.230 178.580 177.300 0.084 0.000 1.150 125 P CA 1.268 64.401 63.100 0.055 0.000 0.837 125 P CB 0.026 31.765 31.700 0.064 0.000 0.786 126 Y N 1.388 121.700 120.300 0.020 0.000 2.153 126 Y HA -0.110 4.040 4.550 -0.666 0.000 0.289 126 Y C 2.329 178.254 175.900 0.042 0.000 1.127 126 Y CA 2.206 60.322 58.100 0.027 0.000 1.131 126 Y CB -1.182 37.289 38.460 0.018 0.000 0.995 126 Y HN -0.152 nan 8.280 nan 0.000 0.505 127 T N 0.137 114.611 114.554 -0.133 0.000 2.833 127 T HA -0.161 3.794 4.350 -0.659 0.000 0.269 127 T C 2.051 176.725 174.700 -0.043 0.000 1.054 127 T CA 1.507 63.509 62.100 -0.163 0.000 1.135 127 T CB -0.660 68.245 68.868 0.062 0.000 0.869 127 T HN 0.224 nan 8.240 nan 0.000 0.466 128 V N 1.401 121.322 119.914 0.012 0.000 2.261 128 V HA -0.093 3.632 4.120 -0.659 0.000 0.246 128 V C 2.883 178.989 176.094 0.020 0.000 1.047 128 V CA 2.062 64.474 62.300 0.187 0.000 1.015 128 V CB -1.347 30.534 31.823 0.097 0.000 0.642 128 V HN 0.570 nan 8.190 nan 0.000 0.446 129 G N -0.601 108.152 108.800 -0.080 0.000 2.418 129 G HA2 -0.192 3.373 3.960 -0.659 0.000 0.217 129 G HA3 -0.192 3.373 3.960 -0.659 0.000 0.217 129 G C 1.771 176.559 174.900 -0.187 0.000 1.158 129 G CA 1.128 46.162 45.100 -0.110 0.000 0.771 129 G HN 0.604 nan 8.290 nan 0.000 0.545 130 A N 0.228 122.824 122.820 -0.374 0.000 1.845 130 A HA 0.027 3.952 4.320 -0.659 0.000 0.215 130 A C 2.629 180.088 177.584 -0.209 0.000 1.195 130 A CA 2.130 53.945 52.037 -0.370 0.000 0.616 130 A CB -0.873 17.710 19.000 -0.695 0.000 0.832 130 A HN 0.285 nan 8.150 nan 0.000 0.443 131 V N 0.222 120.015 119.914 -0.201 0.000 2.295 131 V HA -0.242 3.483 4.120 -0.659 0.000 0.246 131 V C 2.561 178.474 176.094 -0.302 0.000 1.049 131 V CA 1.930 64.086 62.300 -0.239 0.000 1.024 131 V CB -0.812 30.801 31.823 -0.350 0.000 0.648 131 V HN 0.537 nan 8.190 nan 0.000 0.447 132 L N 0.702 121.758 121.223 -0.279 0.000 2.109 132 L HA -0.102 3.843 4.340 -0.659 0.000 0.207 132 L C 2.701 179.542 176.870 -0.048 0.000 1.086 132 L CA 1.735 56.489 54.840 -0.142 0.000 0.760 132 L CB -0.674 41.316 42.059 -0.116 0.000 0.910 132 L HN 0.573 nan 8.230 nan 0.000 0.437 133 S N -0.099 115.559 115.700 -0.070 0.000 2.395 133 S HA -0.050 4.025 4.470 -0.659 0.000 0.225 133 S C 1.916 176.497 174.600 -0.032 0.000 1.027 133 S CA 0.471 58.650 58.200 -0.035 0.000 0.965 133 S CB -0.453 62.725 63.200 -0.036 0.000 0.812 133 S HN 0.325 nan 8.310 nan 0.000 0.482 134 L N 1.041 122.229 121.223 -0.059 0.000 2.095 134 L HA 0.153 4.097 4.340 -0.659 0.000 0.204 134 L C 3.102 179.929 176.870 -0.072 0.000 1.080 134 L CA 1.272 56.090 54.840 -0.036 0.000 0.759 134 L CB -0.789 41.259 42.059 -0.019 0.000 0.914 134 L HN 0.483 nan 8.230 nan 0.000 0.439 135 A N -1.578 121.137 122.820 -0.174 0.000 2.030 135 A HA -0.044 3.881 4.320 -0.659 0.000 0.215 135 A C 1.653 178.991 177.584 -0.411 0.000 1.164 135 A CA 0.788 52.626 52.037 -0.332 0.000 0.697 135 A CB -0.193 18.491 19.000 -0.526 0.000 0.827 135 A HN 0.447 nan 8.150 nan 0.000 0.457 136 Y N -2.285 117.972 120.300 -0.071 0.000 2.432 136 Y HA 0.365 4.522 4.550 -0.654 0.000 0.252 136 Y C 1.703 177.580 175.900 -0.039 0.000 1.097 136 Y CA 0.210 58.273 58.100 -0.061 0.000 1.250 136 Y CB 0.988 39.388 38.460 -0.100 0.000 1.245 136 Y HN 0.402 nan 8.280 nan 0.000 0.522 137 G N 0.974 109.831 108.800 0.094 0.000 2.141 137 G HA2 -0.267 3.298 3.960 -0.659 0.000 0.242 137 G HA3 -0.267 3.298 3.960 -0.659 0.000 0.242 137 G C -0.149 174.779 174.900 0.047 0.000 0.982 137 G CA 0.106 45.242 45.100 0.061 0.000 0.662 137 G HN 0.072 nan 8.290 nan 0.000 0.527 138 V N 1.386 121.328 119.914 0.047 0.000 2.479 138 V HA 0.270 3.995 4.120 -0.659 0.000 0.281 138 V C -1.201 174.895 176.094 0.002 0.000 1.031 138 V CA -0.568 61.745 62.300 0.022 0.000 1.038 138 V CB 1.187 33.014 31.823 0.006 0.000 0.981 138 V HN 0.130 nan 8.190 nan 0.000 0.478 139 P HA 0.141 nan 4.420 nan 0.000 0.235 139 P C -0.224 177.057 177.300 -0.032 0.000 1.720 139 P CA 0.282 63.358 63.100 -0.039 0.000 1.003 139 P CB -0.031 31.709 31.700 0.066 0.000 1.968 140 E N 2.351 122.532 120.200 -0.032 0.000 2.195 140 E HA 0.355 4.310 4.350 -0.659 0.000 0.271 140 E C -2.394 174.198 176.600 -0.013 0.000 0.923 140 E CA -2.460 53.933 56.400 -0.012 0.000 0.790 140 E CB 1.421 31.118 29.700 -0.006 0.000 1.155 140 E HN 0.175 nan 8.360 nan 0.000 0.402 141 P HA 0.206 nan 4.420 nan 0.000 0.275 141 P C -1.061 176.270 177.300 0.053 0.000 1.228 141 P CA -0.409 62.721 63.100 0.050 0.000 0.786 141 P CB 0.867 32.610 31.700 0.072 0.000 0.927 142 A N 3.324 126.194 122.820 0.083 0.000 2.842 142 A HA 0.425 4.350 4.320 -0.659 0.000 0.339 142 A C -0.415 177.357 177.584 0.312 0.000 1.177 142 A CA -0.573 51.524 52.037 0.100 0.000 0.797 142 A CB 0.008 18.985 19.000 -0.038 0.000 1.094 142 A HN 0.299 nan 8.150 nan 0.000 0.474 143 V N 3.785 123.875 119.914 0.294 0.000 2.383 143 V HA 0.397 4.122 4.120 -0.659 0.000 0.275 143 V C -0.137 176.042 176.094 0.141 0.000 1.036 143 V CA -0.397 62.019 62.300 0.194 0.000 0.889 143 V CB 0.695 32.608 31.823 0.150 0.000 0.985 143 V HN 1.002 nan 8.190 nan 0.000 0.459 144 N N 3.526 122.185 118.700 -0.069 0.000 3.229 144 N HA 0.455 4.800 4.740 -0.659 0.000 0.315 144 N C 1.105 176.496 175.510 -0.198 0.000 1.520 144 N CA -0.175 52.719 53.050 -0.259 0.000 0.769 144 N CB 0.748 38.806 38.487 -0.715 0.000 1.766 144 N HN 0.351 nan 8.380 nan 0.000 0.618 145 G N -0.360 108.324 108.800 -0.194 0.000 2.475 145 G HA2 -0.351 3.214 3.960 -0.659 0.000 0.220 145 G HA3 -0.351 3.214 3.960 -0.659 0.000 0.220 145 G C 1.140 175.941 174.900 -0.166 0.000 1.125 145 G CA 1.033 46.041 45.100 -0.155 0.000 0.755 145 G HN 0.738 nan 8.290 nan 0.000 0.565 146 N N 0.666 119.266 118.700 -0.168 0.000 2.080 146 N HA -0.117 4.228 4.740 -0.659 0.000 0.189 146 N C 2.350 177.769 175.510 -0.152 0.000 1.036 146 N CA 1.689 54.656 53.050 -0.138 0.000 0.846 146 N CB -0.447 37.971 38.487 -0.114 0.000 1.015 146 N HN 0.172 nan 8.380 nan 0.000 0.423 147 V N 1.791 121.615 119.914 -0.150 0.000 2.392 147 V HA -0.196 3.528 4.120 -0.659 0.000 0.249 147 V C 2.578 178.504 176.094 -0.279 0.000 1.059 147 V CA 1.454 63.667 62.300 -0.146 0.000 1.051 147 V CB -0.470 31.313 31.823 -0.066 0.000 0.658 147 V HN 0.338 nan 8.190 nan 0.000 0.455 148 M N -0.674 118.690 119.600 -0.394 0.000 2.229 148 M HA -0.142 3.943 4.480 -0.659 0.000 0.264 148 M C 2.431 178.376 176.300 -0.592 0.000 1.063 148 M CA 1.583 56.391 55.300 -0.820 0.000 1.114 148 M CB -0.445 31.762 32.600 -0.655 0.000 1.387 148 M HN 0.246 nan 8.290 nan 0.000 0.420 149 R N 0.400 120.719 120.500 -0.302 0.000 2.075 149 R HA -0.109 3.835 4.340 -0.659 0.000 0.232 149 R C 1.868 178.083 176.300 -0.142 0.000 1.126 149 R CA 1.380 57.374 56.100 -0.177 0.000 0.963 149 R CB -0.167 30.061 30.300 -0.119 0.000 0.858 149 R HN 0.177 nan 8.270 nan 0.000 0.435 150 V N 1.448 121.273 119.914 -0.147 0.000 2.270 150 V HA -0.239 3.486 4.120 -0.659 0.000 0.245 150 V C 2.390 178.456 176.094 -0.046 0.000 1.043 150 V CA 1.748 63.990 62.300 -0.096 0.000 1.014 150 V CB -0.419 31.346 31.823 -0.097 0.000 0.645 150 V HN 0.340 nan 8.190 nan 0.000 0.447 151 L N 0.938 122.133 121.223 -0.047 0.000 2.141 151 L HA -0.133 3.812 4.340 -0.659 0.000 0.209 151 L C 2.693 179.756 176.870 0.321 0.000 1.094 151 L CA 1.724 56.669 54.840 0.175 0.000 0.763 151 L CB -0.802 41.412 42.059 0.258 0.000 0.908 151 L HN 0.564 nan 8.230 nan 0.000 0.437 152 S N -0.169 115.624 115.700 0.156 0.000 2.447 152 S HA -0.152 3.923 4.470 -0.659 0.000 0.233 152 S C 2.033 176.750 174.600 0.194 0.000 1.006 152 S CA 0.708 59.106 58.200 0.331 0.000 0.957 152 S CB -0.128 63.203 63.200 0.217 0.000 0.773 152 S HN 0.410 nan 8.310 nan 0.000 0.507 153 R N 0.278 120.834 120.500 0.094 0.000 2.075 153 R HA 0.365 4.309 4.340 -0.659 0.000 0.220 153 R C 2.373 178.683 176.300 0.018 0.000 1.118 153 R CA 0.907 57.039 56.100 0.054 0.000 0.986 153 R CB -0.495 29.815 30.300 0.016 0.000 0.884 153 R HN 0.336 nan 8.270 nan 0.000 0.439 154 L N -0.172 121.021 121.223 -0.051 0.000 2.079 154 L HA -0.135 3.810 4.340 -0.659 0.000 0.210 154 L C 0.856 177.458 176.870 -0.446 0.000 1.081 154 L CA 1.320 55.996 54.840 -0.273 0.000 0.752 154 L CB -0.037 41.756 42.059 -0.444 0.000 0.896 154 L HN 0.145 nan 8.230 nan 0.000 0.433 155 F N -0.794 119.201 119.950 0.076 0.000 2.791 155 F HA 0.258 4.389 4.527 -0.660 0.000 0.308 155 F C 0.377 176.221 175.800 0.073 0.000 1.138 155 F CA -1.165 56.875 58.000 0.067 0.000 1.294 155 F CB 0.106 39.145 39.000 0.064 0.000 0.975 155 F HN -0.212 nan 8.300 nan 0.000 0.512 156 L N 1.703 123.031 121.223 0.174 0.000 3.875 156 L HA -0.228 3.717 4.340 -0.659 0.000 0.525 156 L C -1.022 175.936 176.870 0.147 0.000 1.053 156 L CA 0.251 55.172 54.840 0.136 0.000 0.776 156 L CB -1.032 41.082 42.059 0.092 0.000 1.082 156 L HN -0.003 nan 8.230 nan 0.000 0.732 157 V N 3.694 123.718 119.914 0.183 0.000 2.459 157 V HA 0.489 4.214 4.120 -0.659 0.000 0.295 157 V C 1.177 177.352 176.094 0.135 0.000 1.029 157 V CA 0.188 62.574 62.300 0.143 0.000 0.874 157 V CB 1.656 33.570 31.823 0.152 0.000 0.985 157 V HN 0.717 nan 8.190 nan 0.000 0.438 158 T N -1.241 113.359 114.554 0.077 0.000 3.145 158 T HA 0.174 4.129 4.350 -0.659 0.000 0.255 158 T C 0.194 174.929 174.700 0.058 0.000 1.039 158 T CA -0.440 61.701 62.100 0.069 0.000 0.928 158 T CB -0.263 68.632 68.868 0.045 0.000 1.029 158 T HN 0.521 nan 8.240 nan 0.000 0.554 159 D N 3.410 123.839 120.400 0.049 0.000 2.383 159 D HA 0.143 4.388 4.640 -0.659 0.000 0.252 159 D C -0.017 176.333 176.300 0.083 0.000 1.166 159 D CA 0.017 54.035 54.000 0.030 0.000 0.879 159 D CB 0.835 41.612 40.800 -0.040 0.000 1.164 159 D HN 0.348 nan 8.370 nan 0.000 0.462 160 D N 1.662 122.099 120.400 0.061 0.000 2.502 160 D HA -0.092 4.152 4.640 -0.659 0.000 0.249 160 D C 1.497 177.855 176.300 0.098 0.000 1.188 160 D CA -0.052 53.989 54.000 0.068 0.000 0.890 160 D CB 0.281 41.107 40.800 0.043 0.000 1.140 160 D HN 0.427 nan 8.370 nan 0.000 0.505 161 I N 1.285 121.927 120.570 0.121 0.000 3.334 161 I HA 0.050 3.825 4.170 -0.659 0.000 0.282 161 I C 1.462 177.629 176.117 0.083 0.000 1.313 161 I CA 0.405 61.792 61.300 0.145 0.000 1.396 161 I CB -0.090 37.970 38.000 0.100 0.000 1.054 161 I HN 0.297 nan 8.210 nan 0.000 0.495 162 A N 0.887 123.742 122.820 0.058 0.000 2.218 162 A HA 0.180 4.105 4.320 -0.659 0.000 0.209 162 A C 1.072 178.677 177.584 0.035 0.000 1.168 162 A CA -0.009 52.051 52.037 0.037 0.000 0.804 162 A CB -0.132 18.885 19.000 0.028 0.000 0.834 162 A HN 0.360 nan 8.150 nan 0.000 0.482 163 K N -0.389 120.037 120.400 0.043 0.000 2.276 163 K HA 0.200 4.124 4.320 -0.659 0.000 0.283 163 K C 0.615 177.236 176.600 0.035 0.000 1.044 163 K CA -0.542 55.764 56.287 0.032 0.000 0.944 163 K CB 0.866 33.381 32.500 0.026 0.000 1.012 163 K HN 0.280 nan 8.250 nan 0.000 0.472 164 C N 1.834 121.147 119.300 0.023 0.000 2.385 164 C HA -0.210 3.855 4.460 -0.659 0.000 0.275 164 C C 2.765 177.771 174.990 0.027 0.000 1.207 164 C CA 2.173 61.204 59.018 0.022 0.000 1.760 164 C CB -0.773 26.973 27.740 0.011 0.000 2.051 164 C HN 1.010 nan 8.230 nan 0.000 0.467 165 S N -1.164 114.546 115.700 0.017 0.000 2.453 165 S HA -0.130 3.945 4.470 -0.659 0.000 0.231 165 S C 1.466 176.070 174.600 0.007 0.000 1.005 165 S CA 1.790 59.994 58.200 0.007 0.000 0.949 165 S CB -0.808 62.387 63.200 -0.008 0.000 0.774 165 S HN 0.670 nan 8.310 nan 0.000 0.510 166 T N 2.434 117.003 114.554 0.026 0.000 2.699 166 T HA -0.142 3.813 4.350 -0.659 0.000 0.268 166 T C 1.832 176.589 174.700 0.096 0.000 1.036 166 T CA 1.635 63.752 62.100 0.029 0.000 1.147 166 T CB -0.395 68.541 68.868 0.112 0.000 0.862 166 T HN 0.477 nan 8.240 nan 0.000 0.446 167 R N 1.020 121.617 120.500 0.161 0.000 2.103 167 R HA -0.158 3.786 4.340 -0.659 0.000 0.242 167 R C 2.334 178.721 176.300 0.145 0.000 1.142 167 R CA 1.671 57.896 56.100 0.209 0.000 0.960 167 R CB -0.122 30.257 30.300 0.132 0.000 0.858 167 R HN 0.381 nan 8.270 nan 0.000 0.439 168 K N -0.289 120.149 120.400 0.063 0.000 2.063 168 K HA -0.206 3.718 4.320 -0.659 0.000 0.208 168 K C 2.251 178.845 176.600 -0.009 0.000 1.048 168 K CA 1.669 57.972 56.287 0.028 0.000 0.928 168 K CB -0.223 32.279 32.500 0.003 0.000 0.713 168 K HN 0.162 nan 8.250 nan 0.000 0.442 169 R N 0.375 120.826 120.500 -0.082 0.000 2.081 169 R HA -0.110 3.835 4.340 -0.659 0.000 0.235 169 R C 2.021 178.208 176.300 -0.189 0.000 1.131 169 R CA 1.485 57.468 56.100 -0.195 0.000 0.960 169 R CB -0.228 29.862 30.300 -0.349 0.000 0.856 169 R HN 0.145 nan 8.270 nan 0.000 0.436 170 F N 0.936 120.879 119.950 -0.011 0.000 2.234 170 F HA -0.103 4.031 4.527 -0.655 0.000 0.299 170 F C 2.238 178.042 175.800 0.007 0.000 1.087 170 F CA 1.152 59.152 58.000 -0.001 0.000 1.340 170 F CB 0.057 39.072 39.000 0.024 0.000 1.031 170 F HN 0.156 nan 8.300 nan 0.000 0.500 171 E N -0.168 120.139 120.200 0.178 0.000 2.106 171 E HA -0.237 3.717 4.350 -0.659 0.000 0.192 171 E C 2.565 179.202 176.600 0.063 0.000 0.984 171 E CA 1.099 57.569 56.400 0.117 0.000 0.806 171 E CB -0.317 29.438 29.700 0.092 0.000 0.750 171 E HN 0.581 nan 8.360 nan 0.000 0.458 172 Q N 1.256 121.067 119.800 0.018 0.000 2.050 172 Q HA -0.134 3.811 4.340 -0.659 0.000 0.202 172 Q C 2.017 177.994 176.000 -0.038 0.000 0.980 172 Q CA 1.511 57.302 55.803 -0.020 0.000 0.840 172 Q CB -0.991 27.710 28.738 -0.061 0.000 0.898 172 Q HN 0.327 nan 8.270 nan 0.000 0.424 173 I N 0.335 120.867 120.570 -0.063 0.000 2.335 173 I HA -0.234 3.541 4.170 -0.659 0.000 0.251 173 I C 2.293 178.397 176.117 -0.021 0.000 1.129 173 I CA 1.144 62.367 61.300 -0.129 0.000 1.402 173 I CB -0.135 37.765 38.000 -0.166 0.000 1.069 173 I HN 0.280 nan 8.210 nan 0.000 0.424 174 V N 0.605 120.562 119.914 0.071 0.000 2.407 174 V HA -0.173 3.552 4.120 -0.659 0.000 0.245 174 V C 2.458 178.567 176.094 0.025 0.000 1.041 174 V CA 1.493 63.863 62.300 0.117 0.000 1.040 174 V CB -0.579 31.347 31.823 0.171 0.000 0.671 174 V HN 0.352 nan 8.190 nan 0.000 0.455 175 R N -0.049 120.472 120.500 0.036 0.000 2.152 175 R HA -0.202 3.743 4.340 -0.659 0.000 0.232 175 R C 2.303 178.678 176.300 0.126 0.000 1.117 175 R CA 1.660 57.809 56.100 0.082 0.000 0.981 175 R CB -0.210 30.143 30.300 0.088 0.000 0.870 175 R HN 0.663 nan 8.270 nan 0.000 0.451 176 E N 1.384 121.607 120.200 0.039 0.000 2.028 176 E HA -0.152 3.803 4.350 -0.659 0.000 0.190 176 E C 1.775 178.391 176.600 0.027 0.000 0.984 176 E CA 1.225 57.636 56.400 0.017 0.000 0.800 176 E CB 0.067 29.732 29.700 -0.058 0.000 0.758 176 E HN 0.471 nan 8.360 nan 0.000 0.448 177 I N -0.940 119.623 120.570 -0.012 0.000 3.883 177 I HA 0.221 3.995 4.170 -0.659 0.000 0.326 177 I C 1.054 177.002 176.117 -0.281 0.000 1.283 177 I CA -0.460 60.821 61.300 -0.031 0.000 1.161 177 I CB -0.001 38.020 38.000 0.036 0.000 1.012 177 I HN 0.045 nan 8.210 nan 0.000 0.421 178 M N 2.625 121.931 119.600 -0.489 0.000 2.252 178 M HA 0.270 4.355 4.480 -0.659 0.000 0.329 178 M C 0.358 176.141 176.300 -0.862 0.000 1.101 178 M CA 0.317 54.894 55.300 -1.206 0.000 1.117 178 M CB 0.753 32.771 32.600 -0.971 0.000 1.563 178 M HN 0.305 nan 8.290 nan 0.000 0.445 179 A N 5.177 127.409 122.820 -0.979 0.000 2.807 179 A HA 0.241 4.166 4.320 -0.659 0.000 0.307 179 A C -0.106 177.346 177.584 -0.220 0.000 1.532 179 A CA -0.499 51.354 52.037 -0.307 0.000 1.215 179 A CB -0.888 18.071 19.000 -0.068 0.000 1.127 179 A HN 1.020 nan 8.150 nan 0.000 0.543 180 Y N 0.906 121.129 120.300 -0.129 0.000 2.446 180 Y HA -0.219 3.939 4.550 -0.654 0.000 0.287 180 Y C 2.506 178.393 175.900 -0.023 0.000 1.159 180 Y CA 1.796 59.855 58.100 -0.068 0.000 1.297 180 Y CB -0.138 38.287 38.460 -0.059 0.000 0.974 180 Y HN 0.732 nan 8.280 nan 0.000 0.557 181 E N 1.032 121.296 120.200 0.106 0.000 2.511 181 E HA -0.011 3.944 4.350 -0.659 0.000 0.196 181 E C 0.258 176.895 176.600 0.063 0.000 1.066 181 E CA 0.739 57.188 56.400 0.082 0.000 0.871 181 E CB -0.567 nan 29.700 nan 0.000 0.863 181 E HN 0.660 nan 8.360 nan 0.000 0.520 182 N N -1.290 117.438 118.700 0.046 0.000 3.906 182 N HA -0.018 4.327 4.740 -0.659 0.000 0.132 182 N C -2.513 173.026 175.510 0.048 0.000 1.338 182 N CA 0.037 53.120 53.050 0.055 0.000 1.425 182 N CB 1.203 39.738 38.487 0.081 0.000 1.713 182 N HN -0.019 nan 8.380 nan 0.000 0.721 183 P HA -0.044 nan 4.420 nan 0.000 0.216 183 P C 1.579 178.914 177.300 0.058 0.000 1.153 183 P CA 1.379 64.469 63.100 -0.016 0.000 0.848 183 P CB 0.135 31.779 31.700 -0.092 0.000 0.787 184 G N 0.973 109.795 108.800 0.038 0.000 2.491 184 G HA2 -0.306 3.259 3.960 -0.659 0.000 0.218 184 G HA3 -0.306 3.259 3.960 -0.659 0.000 0.218 184 G C 1.860 176.780 174.900 0.033 0.000 1.180 184 G CA 1.435 46.554 45.100 0.032 0.000 0.774 184 G HN 0.403 nan 8.290 nan 0.000 0.562 185 A N -0.324 122.535 122.820 0.065 0.000 2.014 185 A HA 0.232 4.157 4.320 -0.659 0.000 0.218 185 A C 2.111 179.629 177.584 -0.111 0.000 1.163 185 A CA 1.339 53.398 52.037 0.037 0.000 0.652 185 A CB -0.379 18.721 19.000 0.167 0.000 0.808 185 A HN 0.405 nan 8.150 nan 0.000 0.449 186 F N 1.262 121.140 119.950 -0.121 0.000 2.128 186 F HA -0.125 4.015 4.527 -0.647 0.000 0.295 186 F C 2.017 177.728 175.800 -0.149 0.000 1.100 186 F CA 1.853 59.779 58.000 -0.123 0.000 1.260 186 F CB -0.193 38.761 39.000 -0.076 0.000 1.009 186 F HN 0.179 nan 8.300 nan 0.000 0.476 187 N N 0.729 119.438 118.700 0.014 0.000 2.069 187 N HA -0.229 4.116 4.740 -0.659 0.000 0.191 187 N C 1.886 177.285 175.510 -0.185 0.000 1.031 187 N CA 1.724 54.741 53.050 -0.055 0.000 0.852 187 N CB -0.654 37.850 38.487 0.028 0.000 1.018 187 N HN 0.517 nan 8.380 nan 0.000 0.423 188 E N 0.223 120.289 120.200 -0.223 0.000 2.150 188 E HA -0.035 3.920 4.350 -0.659 0.000 0.193 188 E C 1.680 177.916 176.600 -0.606 0.000 0.985 188 E CA 0.862 57.099 56.400 -0.271 0.000 0.814 188 E CB -0.002 29.615 29.700 -0.138 0.000 0.752 188 E HN 0.355 nan 8.360 nan 0.000 0.466 189 A N 0.450 122.682 122.820 -0.979 0.000 1.969 189 A HA -0.111 3.814 4.320 -0.659 0.000 0.218 189 A C 1.991 179.339 177.584 -0.394 0.000 1.169 189 A CA 0.699 52.145 52.037 -0.986 0.000 0.635 189 A CB -0.335 18.189 19.000 -0.793 0.000 0.810 189 A HN 0.294 nan 8.150 nan 0.000 0.445 190 L N -0.139 120.825 121.223 -0.432 0.000 2.056 190 L HA -0.049 3.896 4.340 -0.659 0.000 0.207 190 L C 2.301 179.076 176.870 -0.158 0.000 1.078 190 L CA 1.447 56.103 54.840 -0.307 0.000 0.749 190 L CB -0.636 41.227 42.059 -0.326 0.000 0.901 190 L HN 0.417 nan 8.230 nan 0.000 0.433 191 I N -1.042 119.461 120.570 -0.113 0.000 2.179 191 I HA -0.243 3.531 4.170 -0.659 0.000 0.242 191 I C 2.399 178.542 176.117 0.043 0.000 1.088 191 I CA 0.860 62.145 61.300 -0.025 0.000 1.357 191 I CB -0.300 37.714 38.000 0.023 0.000 1.051 191 I HN 0.223 nan 8.210 nan 0.000 0.409 192 E N 0.541 120.813 120.200 0.120 0.000 2.085 192 E HA -0.243 3.712 4.350 -0.659 0.000 0.194 192 E C 2.109 178.918 176.600 0.349 0.000 0.994 192 E CA 1.233 57.820 56.400 0.311 0.000 0.801 192 E CB -0.478 29.558 29.700 0.559 0.000 0.743 192 E HN 0.309 nan 8.360 nan 0.000 0.453 193 L N 0.520 121.838 121.223 0.158 0.000 1.970 193 L HA -0.102 3.843 4.340 -0.659 0.000 0.212 193 L C 2.264 179.069 176.870 -0.110 0.000 1.071 193 L CA 2.445 57.149 54.840 -0.227 0.000 0.751 193 L CB -1.061 40.738 42.059 -0.434 0.000 0.889 193 L HN 0.184 nan 8.230 nan 0.000 0.432 194 G N -1.484 107.268 108.800 -0.081 0.000 2.450 194 G HA2 -0.256 3.309 3.960 -0.659 0.000 0.220 194 G HA3 -0.256 3.309 3.960 -0.659 0.000 0.220 194 G C 1.500 176.389 174.900 -0.019 0.000 1.130 194 G CA 0.864 45.924 45.100 -0.066 0.000 0.760 194 G HN 0.651 nan 8.290 nan 0.000 0.557 195 A N -0.122 122.719 122.820 0.036 0.000 1.935 195 A HA 0.371 4.296 4.320 -0.659 0.000 0.214 195 A C 2.295 179.925 177.584 0.077 0.000 1.178 195 A CA 0.830 52.901 52.037 0.057 0.000 0.640 195 A CB -0.080 18.973 19.000 0.087 0.000 0.825 195 A HN 0.333 nan 8.150 nan 0.000 0.447 196 L N -1.554 119.750 121.223 0.135 0.000 2.425 196 L HA 0.090 4.035 4.340 -0.659 0.000 0.215 196 L C 1.870 178.801 176.870 0.103 0.000 1.065 196 L CA 0.314 55.250 54.840 0.160 0.000 0.842 196 L CB 0.004 42.253 42.059 0.315 0.000 1.033 196 L HN 0.196 nan 8.230 nan 0.000 0.474 197 V N -1.667 118.260 119.914 0.022 0.000 2.939 197 V HA 0.004 3.729 4.120 -0.659 0.000 0.228 197 V C 1.103 177.136 176.094 -0.103 0.000 1.162 197 V CA 0.066 62.320 62.300 -0.076 0.000 1.222 197 V CB 0.700 32.374 31.823 -0.249 0.000 1.053 197 V HN 0.366 nan 8.190 nan 0.000 0.504 198 C N 4.216 123.431 119.300 -0.143 0.000 3.183 198 C HA 0.384 4.449 4.460 -0.659 0.000 0.545 198 C C 1.380 176.325 174.990 -0.076 0.000 1.044 198 C CA -0.381 58.567 59.018 -0.117 0.000 1.117 198 C CB -2.521 25.133 27.740 -0.143 0.000 1.393 198 C HN 0.701 nan 8.230 nan 0.000 0.611 199 T N 1.866 116.389 114.554 -0.052 0.000 2.828 199 T HA 0.273 4.228 4.350 -0.659 0.000 0.290 199 T C -1.369 173.311 174.700 -0.032 0.000 1.019 199 T CA -1.069 61.011 62.100 -0.034 0.000 1.031 199 T CB 0.737 69.594 68.868 -0.019 0.000 1.001 199 T HN 0.232 nan 8.240 nan 0.000 0.531 200 P HA -0.027 nan 4.420 nan 0.000 0.213 200 P C 0.790 178.080 177.300 -0.016 0.000 1.176 200 P CA 1.863 64.948 63.100 -0.025 0.000 0.919 200 P CB -0.159 31.527 31.700 -0.023 0.000 0.791 201 R N -1.570 118.923 120.500 -0.012 0.000 2.720 201 R HA 0.727 4.672 4.340 -0.659 0.000 0.272 201 R C 0.647 176.944 176.300 -0.006 0.000 0.991 201 R CA -0.029 56.068 56.100 -0.006 0.000 1.010 201 R CB -1.129 29.169 30.300 -0.003 0.000 1.141 201 R HN 0.229 nan 8.270 nan 0.000 0.494 202 R N 0.851 121.351 120.500 -0.000 0.000 3.251 202 R HA -0.101 3.844 4.340 -0.659 0.000 0.249 202 R C -1.375 174.919 176.300 -0.011 0.000 0.949 202 R CA 1.034 57.134 56.100 -0.000 0.000 0.645 202 R CB -2.801 nan 30.300 nan 0.000 1.065 202 R HN 0.891 nan 8.270 nan 0.000 0.452 203 P HA 0.119 nan 4.420 nan 0.000 0.265 203 P C -0.428 176.837 177.300 -0.058 0.000 1.193 203 P CA 0.204 63.279 63.100 -0.042 0.000 0.765 203 P CB 1.144 32.816 31.700 -0.047 0.000 0.823 204 S N 2.208 117.863 115.700 -0.076 0.000 3.697 204 S HA 0.062 4.137 4.470 -0.659 0.000 0.207 204 S C 1.468 175.971 174.600 -0.161 0.000 1.459 204 S CA -0.564 57.585 58.200 -0.086 0.000 1.122 204 S CB -1.295 61.872 63.200 -0.054 0.000 1.311 204 S HN 0.501 nan 8.310 nan 0.000 0.487 205 C N 0.856 120.020 119.300 -0.225 0.000 2.401 205 C HA -0.152 3.913 4.460 -0.659 0.000 0.276 205 C C 2.435 177.130 174.990 -0.492 0.000 1.233 205 C CA 0.539 59.287 59.018 -0.451 0.000 1.753 205 C CB -1.417 25.904 27.740 -0.698 0.000 2.029 205 C HN 0.711 nan 8.230 nan 0.000 0.478 206 L N 0.618 121.652 121.223 -0.316 0.000 2.261 206 L HA -0.117 3.828 4.340 -0.659 0.000 0.216 206 L C 2.449 179.240 176.870 -0.131 0.000 1.114 206 L CA 1.623 56.349 54.840 -0.190 0.000 0.777 206 L CB -0.618 41.407 42.059 -0.058 0.000 0.910 206 L HN 0.536 nan 8.230 nan 0.000 0.440 207 L N -1.745 119.403 121.223 -0.126 0.000 2.808 207 L HA 0.228 4.173 4.340 -0.659 0.000 0.246 207 L C 1.012 177.817 176.870 -0.109 0.000 1.153 207 L CA -0.201 54.596 54.840 -0.071 0.000 0.956 207 L CB -0.758 41.288 42.059 -0.020 0.000 1.270 207 L HN 0.335 nan 8.230 nan 0.000 0.528 208 C N 1.599 120.777 119.300 -0.203 0.000 2.632 208 C HA 0.452 4.517 4.460 -0.659 0.000 0.415 208 C C 0.374 175.215 174.990 -0.249 0.000 1.332 208 C CA -0.067 58.778 59.018 -0.290 0.000 1.874 208 C CB 0.896 28.445 27.740 -0.318 0.000 2.596 208 C HN 0.568 nan 8.230 nan 0.000 0.590 209 P HA -0.058 nan 4.420 nan 0.000 0.226 209 P C 0.606 177.822 177.300 -0.140 0.000 1.153 209 P CA 1.582 64.559 63.100 -0.206 0.000 0.777 209 P CB -0.139 31.401 31.700 -0.266 0.000 0.794 210 V N -3.907 115.897 119.914 -0.182 0.000 2.988 210 V HA 0.257 3.982 4.120 -0.659 0.000 0.356 210 V C 2.105 178.290 176.094 0.150 0.000 1.380 210 V CA -0.241 62.055 62.300 -0.007 0.000 1.184 210 V CB -0.328 31.357 31.823 -0.230 0.000 1.204 210 V HN -0.089 nan 8.190 nan 0.000 0.530 211 Q N 1.651 121.461 119.800 0.017 0.000 2.096 211 Q HA -0.181 3.764 4.340 -0.659 0.000 0.204 211 Q C 2.186 178.257 176.000 0.118 0.000 0.982 211 Q CA 2.570 58.357 55.803 -0.028 0.000 0.850 211 Q CB -0.183 28.445 28.738 -0.182 0.000 0.901 211 Q HN 0.801 nan 8.270 nan 0.000 0.422 212 A N 0.023 122.912 122.820 0.115 0.000 1.997 212 A HA -0.202 3.723 4.320 -0.659 0.000 0.221 212 A C 1.064 178.625 177.584 -0.039 0.000 1.172 212 A CA 1.536 53.569 52.037 -0.007 0.000 0.645 212 A CB -0.709 18.184 19.000 -0.179 0.000 0.813 212 A HN 0.601 nan 8.150 nan 0.000 0.454 213 Y N -2.182 118.158 120.300 0.067 0.000 2.493 213 Y HA 0.290 4.447 4.550 -0.655 0.000 0.275 213 Y C 0.965 176.837 175.900 -0.047 0.000 1.183 213 Y CA -1.225 56.899 58.100 0.040 0.000 1.258 213 Y CB -0.788 37.752 38.460 0.133 0.000 1.108 213 Y HN 0.247 nan 8.280 nan 0.000 0.521 214 C N 1.772 121.160 119.300 0.147 0.000 2.265 214 C HA 0.198 4.263 4.460 -0.659 0.000 0.332 214 C C 1.626 176.664 174.990 0.080 0.000 1.248 214 C CA -0.267 58.793 59.018 0.070 0.000 1.727 214 C CB -0.155 27.639 27.740 0.090 0.000 2.348 214 C HN 0.642 nan 8.230 nan 0.000 0.519 215 Q N 3.385 123.192 119.800 0.011 0.000 2.123 215 Q HA -0.090 3.855 4.340 -0.659 0.000 0.199 215 Q C 2.238 178.270 176.000 0.053 0.000 0.966 215 Q CA 1.656 57.478 55.803 0.031 0.000 0.845 215 Q CB 0.043 28.798 28.738 0.028 0.000 0.907 215 Q HN 0.968 nan 8.270 nan 0.000 0.439 216 A N 0.237 123.099 122.820 0.070 0.000 1.969 216 A HA -0.167 3.757 4.320 -0.659 0.000 0.218 216 A C 1.752 179.411 177.584 0.126 0.000 1.169 216 A CA 0.866 52.953 52.037 0.083 0.000 0.635 216 A CB -0.501 18.547 19.000 0.079 0.000 0.810 216 A HN 0.419 nan 8.150 nan 0.000 0.445 217 F N 0.894 120.837 119.950 -0.012 0.000 2.149 217 F HA 0.110 4.246 4.527 -0.652 0.000 0.294 217 F C 2.502 178.298 175.800 -0.007 0.000 1.095 217 F CA 0.688 58.682 58.000 -0.011 0.000 1.276 217 F CB -0.722 38.271 39.000 -0.013 0.000 1.023 217 F HN 0.234 nan 8.300 nan 0.000 0.480 218 A N 0.121 122.898 122.820 -0.071 0.000 1.917 218 A HA -0.200 3.725 4.320 -0.659 0.000 0.219 218 A C 1.958 179.442 177.584 -0.167 0.000 1.182 218 A CA 2.005 53.941 52.037 -0.168 0.000 0.633 218 A CB -0.694 18.279 19.000 -0.046 0.000 0.819 218 A HN 0.462 nan 8.150 nan 0.000 0.448 219 E N -1.331 118.817 120.200 -0.087 0.000 2.489 219 E HA 0.187 4.142 4.350 -0.659 0.000 0.193 219 E C 1.181 177.738 176.600 -0.072 0.000 1.057 219 E CA 0.635 56.996 56.400 -0.064 0.000 0.866 219 E CB -0.354 29.335 29.700 -0.018 0.000 0.916 219 E HN 0.832 nan 8.360 nan 0.000 0.500 220 G N 1.698 110.436 108.800 -0.103 0.000 2.221 220 G HA2 -0.298 3.267 3.960 -0.659 0.000 0.265 220 G HA3 -0.298 3.267 3.960 -0.659 0.000 0.265 220 G C 0.886 175.787 174.900 0.000 0.000 1.041 220 G CA 0.606 45.664 45.100 -0.070 0.000 0.807 220 G HN 0.345 nan 8.290 nan 0.000 0.502 221 V N -4.173 115.756 119.914 0.025 0.000 3.477 221 V HA 0.694 4.419 4.120 -0.659 0.000 0.297 221 V C 2.377 178.503 176.094 0.054 0.000 1.433 221 V CA 0.996 63.317 62.300 0.035 0.000 1.052 221 V CB -0.041 31.799 31.823 0.029 0.000 0.895 221 V HN 1.316 nan 8.190 nan 0.000 0.438 222 A N 1.204 124.074 122.820 0.082 0.000 2.009 222 A HA -0.323 3.602 4.320 -0.659 0.000 0.222 222 A C 2.117 179.731 177.584 0.051 0.000 1.175 222 A CA 2.606 54.691 52.037 0.081 0.000 0.651 222 A CB -0.515 18.561 19.000 0.127 0.000 0.815 222 A HN 0.742 nan 8.150 nan 0.000 0.459 223 E N -0.999 119.231 120.200 0.049 0.000 2.478 223 E HA -0.055 3.899 4.350 -0.659 0.000 0.194 223 E C 0.983 177.598 176.600 0.025 0.000 1.045 223 E CA 0.321 56.740 56.400 0.032 0.000 0.868 223 E CB 0.117 29.837 29.700 0.034 0.000 0.885 223 E HN 0.568 nan 8.360 nan 0.000 0.505 224 E N -0.206 120.011 120.200 0.029 0.000 2.460 224 E HA 0.127 4.082 4.350 -0.659 0.000 0.200 224 E C 0.235 176.853 176.600 0.029 0.000 1.011 224 E CA 0.086 56.501 56.400 0.026 0.000 0.912 224 E CB 0.676 30.392 29.700 0.026 0.000 0.953 224 E HN 0.284 nan 8.360 nan 0.000 0.494 225 L N 2.594 123.837 121.223 0.032 0.000 2.352 225 L HA 0.348 4.293 4.340 -0.659 0.000 0.269 225 L C -2.031 174.850 176.870 0.018 0.000 1.034 225 L CA -1.990 52.872 54.840 0.037 0.000 0.806 225 L CB 1.174 43.264 42.059 0.052 0.000 1.244 225 L HN -0.140 nan 8.230 nan 0.000 0.447 226 P HA 0.164 nan 4.420 nan 0.000 0.279 226 P C -0.955 176.371 177.300 0.044 0.000 1.276 226 P CA -0.389 62.735 63.100 0.041 0.000 0.801 226 P CB 1.278 32.989 31.700 0.017 0.000 1.127 227 V N -0.364 119.588 119.914 0.064 0.000 2.439 227 V HA 0.592 4.317 4.120 -0.659 0.000 0.282 227 V C 0.675 176.798 176.094 0.048 0.000 1.039 227 V CA 0.027 62.358 62.300 0.051 0.000 0.913 227 V CB 0.315 32.170 31.823 0.053 0.000 0.983 227 V HN 0.895 nan 8.190 nan 0.000 0.460 228 K N 3.183 123.603 120.400 0.034 0.000 2.513 228 K HA 0.861 4.786 4.320 -0.659 0.000 0.251 228 K C -0.105 176.509 176.600 0.025 0.000 0.939 228 K CA -0.044 56.261 56.287 0.030 0.000 0.793 228 K CB 1.238 33.751 32.500 0.021 0.000 1.241 228 K HN 1.305 nan 8.250 nan 0.000 0.431 235 K N 2.272 122.682 120.400 0.015 0.000 2.401 235 K HA 0.325 4.250 4.320 -0.659 0.000 0.278 235 K C -0.215 176.399 176.600 0.023 0.000 1.018 235 K CA -0.311 55.985 56.287 0.015 0.000 0.981 235 K CB 0.674 33.179 32.500 0.008 0.000 0.933 235 K HN 0.789 nan 8.250 nan 0.000 0.477 236 Q N 2.551 122.375 119.800 0.041 0.000 2.256 236 Q HA 0.304 4.249 4.340 -0.659 0.000 0.254 236 Q C -0.992 175.056 176.000 0.080 0.000 0.916 236 Q CA -0.608 55.233 55.803 0.064 0.000 0.932 236 Q CB 1.980 30.750 28.738 0.054 0.000 1.207 236 Q HN 0.345 nan 8.270 nan 0.000 0.426 237 V N 4.524 124.519 119.914 0.134 0.000 2.462 237 V HA 0.287 4.012 4.120 -0.659 0.000 0.288 237 V C -2.425 173.729 176.094 0.100 0.000 1.020 237 V CA -1.837 60.548 62.300 0.142 0.000 0.857 237 V CB 1.928 33.898 31.823 0.245 0.000 1.013 237 V HN 0.571 nan 8.190 nan 0.000 0.431 238 P HA 0.368 nan 4.420 nan 0.000 0.276 238 P C -0.899 176.339 177.300 -0.104 0.000 1.243 238 P CA -0.171 62.911 63.100 -0.028 0.000 0.768 238 P CB 0.979 32.672 31.700 -0.012 0.000 0.856 239 L N 3.510 124.618 121.223 -0.192 0.000 2.386 239 L HA 0.755 4.700 4.340 -0.659 0.000 0.271 239 L C -0.837 175.920 176.870 -0.189 0.000 0.993 239 L CA -0.774 53.887 54.840 -0.299 0.000 0.819 239 L CB 1.756 43.412 42.059 -0.672 0.000 1.294 239 L HN 0.336 nan 8.230 nan 0.000 0.414 240 A N 4.733 127.497 122.820 -0.093 0.000 2.260 240 A HA 0.764 4.689 4.320 -0.659 0.000 0.314 240 A C -1.200 176.420 177.584 0.060 0.000 1.257 240 A CA -0.464 51.618 52.037 0.076 0.000 0.871 240 A CB 0.847 19.932 19.000 0.142 0.000 1.166 240 A HN 0.486 nan 8.150 nan 0.000 0.522 241 V N 1.494 121.462 119.914 0.090 0.000 2.604 241 V HA 0.767 4.492 4.120 -0.659 0.000 0.305 241 V C 0.253 176.448 176.094 0.169 0.000 1.043 241 V CA -0.370 61.983 62.300 0.089 0.000 0.888 241 V CB 1.692 33.499 31.823 -0.026 0.000 0.995 241 V HN 1.199 nan 8.190 nan 0.000 0.429 242 A N 3.857 126.777 122.820 0.167 0.000 2.330 242 A HA 0.819 4.743 4.320 -0.659 0.000 0.313 242 A C -0.852 176.759 177.584 0.044 0.000 1.124 242 A CA -0.538 51.575 52.037 0.127 0.000 0.774 242 A CB 1.546 20.618 19.000 0.120 0.000 1.198 242 A HN 0.713 nan 8.150 nan 0.000 0.465 243 V N 3.993 123.840 119.914 -0.113 0.000 2.318 243 V HA 0.304 4.029 4.120 -0.659 0.000 0.271 243 V C -0.742 175.252 176.094 -0.167 0.000 1.030 243 V CA -0.377 61.724 62.300 -0.331 0.000 0.844 243 V CB 0.469 31.829 31.823 -0.772 0.000 1.015 243 V HN 0.671 nan 8.190 nan 0.000 0.460 244 L N 4.824 126.025 121.223 -0.037 0.000 2.282 244 L HA 0.819 4.764 4.340 -0.659 0.000 0.288 244 L C 0.394 177.287 176.870 0.039 0.000 1.033 244 L CA -0.183 54.668 54.840 0.018 0.000 0.807 244 L CB 1.307 43.393 42.059 0.045 0.000 1.209 244 L HN 0.730 nan 8.230 nan 0.000 0.423 245 A N 2.288 125.148 122.820 0.066 0.000 2.374 245 A HA 0.697 4.622 4.320 -0.659 0.000 0.317 245 A C -0.604 177.028 177.584 0.079 0.000 1.094 245 A CA -0.658 51.443 52.037 0.107 0.000 0.765 245 A CB 0.850 19.966 19.000 0.193 0.000 1.268 245 A HN 0.580 nan 8.150 nan 0.000 0.438 246 D N 0.563 121.014 120.400 0.085 0.000 2.344 246 D HA 0.399 4.644 4.640 -0.659 0.000 0.244 246 D C 1.327 177.681 176.300 0.089 0.000 1.134 246 D CA 0.943 54.984 54.000 0.069 0.000 0.930 246 D CB 0.976 41.856 40.800 0.133 0.000 1.175 246 D HN 0.691 nan 8.370 nan 0.000 0.437 247 D N 0.363 120.810 120.400 0.078 0.000 2.392 247 D HA 0.031 4.276 4.640 -0.659 0.000 0.228 247 D C 1.296 177.647 176.300 0.084 0.000 1.003 247 D CA 1.521 55.567 54.000 0.076 0.000 0.917 247 D CB -0.387 40.452 40.800 0.065 0.000 0.890 247 D HN 0.505 nan 8.370 nan 0.000 0.532 248 E N -1.417 118.843 120.200 0.100 0.000 2.244 248 E HA 0.461 4.416 4.350 -0.659 0.000 0.196 248 E C 1.972 178.635 176.600 0.104 0.000 0.939 248 E CA 1.077 57.535 56.400 0.097 0.000 0.884 248 E CB 0.105 nan 29.700 nan 0.000 0.850 248 E HN 1.264 nan 8.360 nan 0.000 0.481 249 G N -0.409 108.465 108.800 0.124 0.000 2.613 249 G HA2 -0.069 3.496 3.960 -0.659 0.000 0.199 249 G HA3 -0.069 3.496 3.960 -0.659 0.000 0.199 249 G C 0.600 175.596 174.900 0.160 0.000 0.991 249 G CA -0.013 45.175 45.100 0.147 0.000 0.756 249 G HN 0.346 nan 8.290 nan 0.000 0.515 250 R N 0.165 120.749 120.500 0.140 0.000 2.560 250 R HA 0.632 4.577 4.340 -0.659 0.000 0.270 250 R C 0.391 176.767 176.300 0.126 0.000 1.074 250 R CA 0.215 56.391 56.100 0.127 0.000 1.140 250 R CB 1.630 32.008 30.300 0.131 0.000 1.073 250 R HN 0.574 nan 8.270 nan 0.000 0.527 251 V N -0.327 119.648 119.914 0.102 0.000 3.001 251 V HA 0.558 4.283 4.120 -0.659 0.000 0.314 251 V C -1.027 175.136 176.094 0.115 0.000 1.099 251 V CA -1.255 61.111 62.300 0.110 0.000 0.989 251 V CB 1.845 33.739 31.823 0.118 0.000 1.040 251 V HN 0.498 nan 8.190 nan 0.000 0.434 252 L N 4.495 125.812 121.223 0.156 0.000 2.289 252 L HA 0.790 4.735 4.340 -0.659 0.000 0.285 252 L C -0.284 176.741 176.870 0.258 0.000 1.049 252 L CA 0.036 54.990 54.840 0.190 0.000 0.804 252 L CB 0.796 42.968 42.059 0.189 0.000 1.195 252 L HN 0.879 nan 8.230 nan 0.000 0.428 253 I N 2.023 122.702 120.570 0.181 0.000 3.264 253 I HA 0.821 4.595 4.170 -0.659 0.000 0.315 253 I C -1.156 175.061 176.117 0.167 0.000 1.154 253 I CA -1.153 60.225 61.300 0.130 0.000 0.962 253 I CB 2.380 40.339 38.000 -0.069 0.000 1.265 253 I HN 0.739 nan 8.210 nan 0.000 0.463 254 R N 1.138 121.704 120.500 0.110 0.000 2.710 254 R HA 0.505 4.450 4.340 -0.659 0.000 0.270 254 R C -1.658 174.426 176.300 -0.360 0.000 1.021 254 R CA -1.125 54.905 56.100 -0.117 0.000 0.889 254 R CB 1.738 31.656 30.300 -0.636 0.000 1.243 254 R HN 0.668 nan 8.270 nan 0.000 0.464 255 K N 2.120 122.002 120.400 -0.863 0.000 2.264 255 K HA 0.278 4.203 4.320 -0.659 0.000 0.277 255 K C -0.436 175.762 176.600 -0.669 0.000 1.067 255 K CA -0.586 54.934 56.287 -1.279 0.000 0.900 255 K CB 0.884 32.416 32.500 -1.613 0.000 1.124 255 K HN 0.503 nan 8.250 nan 0.000 0.469 256 R N 2.477 122.664 120.500 -0.521 0.000 2.817 256 R HA -0.090 3.855 4.340 -0.659 0.000 0.264 256 R C -0.029 176.116 176.300 -0.258 0.000 1.009 256 R CA 0.026 55.943 56.100 -0.305 0.000 1.133 256 R CB 0.188 30.366 30.300 -0.202 0.000 1.013 256 R HN 0.724 nan 8.270 nan 0.000 0.453 257 D N 0.588 120.889 120.400 -0.166 0.000 2.515 257 D HA -0.074 4.171 4.640 -0.659 0.000 0.232 257 D C 0.823 177.052 176.300 -0.118 0.000 1.157 257 D CA 1.124 55.049 54.000 -0.125 0.000 0.871 257 D CB 0.663 41.418 40.800 -0.075 0.000 1.200 257 D HN 0.590 nan 8.370 nan 0.000 0.466 258 S N 1.595 117.233 115.700 -0.103 0.000 2.720 258 S HA 0.180 4.255 4.470 -0.659 0.000 0.222 258 S C 0.656 175.219 174.600 -0.061 0.000 0.958 258 S CA 0.785 58.932 58.200 -0.088 0.000 0.943 258 S CB -0.587 62.565 63.200 -0.080 0.000 0.779 258 S HN 0.573 nan 8.310 nan 0.000 0.526 259 T N -3.577 110.947 114.554 -0.051 0.000 2.956 259 T HA 0.704 4.659 4.350 -0.659 0.000 0.312 259 T C 0.064 174.750 174.700 -0.024 0.000 1.151 259 T CA -0.065 62.013 62.100 -0.037 0.000 1.024 259 T CB 1.211 70.059 68.868 -0.034 0.000 1.140 259 T HN 1.712 nan 8.240 nan 0.000 0.473 260 G N 1.350 110.139 108.800 -0.017 0.000 2.512 260 G HA2 0.148 3.713 3.960 -0.659 0.000 0.210 260 G HA3 0.148 3.713 3.960 -0.659 0.000 0.210 260 G C -0.638 174.275 174.900 0.022 0.000 1.295 260 G CA -0.544 44.555 45.100 -0.002 0.000 0.934 260 G HN 1.394 nan 8.290 nan 0.000 0.554 261 L N 0.883 122.131 121.223 0.043 0.000 2.593 261 L HA 0.361 4.306 4.340 -0.659 0.000 0.287 261 L C 1.609 178.537 176.870 0.096 0.000 1.243 261 L CA 1.239 56.119 54.840 0.067 0.000 0.890 261 L CB -0.132 41.943 42.059 0.027 0.000 1.134 261 L HN 1.117 nan 8.230 nan 0.000 0.502 262 L N 4.235 125.558 121.223 0.166 0.000 4.061 262 L HA -0.294 3.651 4.340 -0.659 0.000 0.466 262 L C 0.895 177.781 176.870 0.027 0.000 1.140 262 L CA 0.414 55.345 54.840 0.153 0.000 0.764 262 L CB -1.814 40.349 42.059 0.173 0.000 1.688 262 L HN 0.865 nan 8.230 nan 0.000 0.855 263 A N 0.459 123.295 122.820 0.027 0.000 2.540 263 A HA 0.290 4.215 4.320 -0.659 0.000 0.239 263 A C 1.396 178.919 177.584 -0.102 0.000 1.061 263 A CA 0.730 52.742 52.037 -0.042 0.000 0.758 263 A CB -0.031 18.953 19.000 -0.026 0.000 0.991 263 A HN 0.758 nan 8.150 nan 0.000 0.502 264 N N -1.474 117.119 118.700 -0.178 0.000 2.778 264 N HA -0.158 4.187 4.740 -0.659 0.000 0.249 264 N C -0.632 174.673 175.510 -0.342 0.000 1.069 264 N CA 1.387 54.282 53.050 -0.258 0.000 0.831 264 N CB -1.582 36.809 38.487 -0.160 0.000 1.142 264 N HN 0.518 nan 8.380 nan 0.000 0.573 265 L N -0.634 120.396 121.223 -0.322 0.000 2.399 265 L HA 0.538 4.483 4.340 -0.659 0.000 0.265 265 L C 0.570 177.163 176.870 -0.461 0.000 1.089 265 L CA -0.311 54.336 54.840 -0.322 0.000 0.802 265 L CB 0.333 42.224 42.059 -0.279 0.000 1.180 265 L HN 0.094 nan 8.230 nan 0.000 0.454 266 W N 0.840 121.874 121.300 -0.444 0.000 2.359 266 W HA 0.607 4.871 4.660 -0.659 0.000 0.344 266 W C 0.046 176.269 176.519 -0.493 0.000 1.170 266 W CA -0.225 56.766 57.345 -0.589 0.000 1.296 266 W CB 0.758 29.631 29.460 -0.979 0.000 1.197 266 W HN 0.545 nan 8.180 nan 0.000 0.618 267 E N -0.044 120.078 120.200 -0.130 0.000 2.437 267 E HA 0.453 4.408 4.350 -0.659 0.000 0.280 267 E C -1.771 174.748 176.600 -0.134 0.000 1.044 267 E CA -0.982 55.252 56.400 -0.276 0.000 0.826 267 E CB 1.084 30.380 29.700 -0.673 0.000 1.358 267 E HN 0.229 nan 8.360 nan 0.000 0.459 268 F N 0.699 120.842 119.950 0.322 0.000 2.384 268 F HA 0.355 4.487 4.527 -0.659 0.000 0.338 268 F C -1.900 174.031 175.800 0.218 0.000 1.103 268 F CA -2.082 56.082 58.000 0.273 0.000 1.157 268 F CB 0.922 40.085 39.000 0.272 0.000 1.167 268 F HN 0.205 nan 8.300 nan 0.000 0.529 269 P HA -0.022 nan 4.420 nan 0.000 0.260 269 P C -0.833 176.596 177.300 0.216 0.000 1.172 269 P CA 0.353 63.597 63.100 0.240 0.000 0.760 269 P CB 0.465 32.356 31.700 0.318 0.000 0.773 270 S N 2.383 118.166 115.700 0.139 0.000 2.627 270 S HA 0.753 4.828 4.470 -0.659 0.000 0.283 270 S C -1.297 173.310 174.600 0.011 0.000 1.127 270 S CA -0.742 57.503 58.200 0.075 0.000 0.863 270 S CB 1.573 64.801 63.200 0.047 0.000 1.121 270 S HN 0.532 nan 8.310 nan 0.000 0.479 271 C N 1.005 120.286 119.300 -0.031 0.000 2.782 271 C HA 0.823 4.888 4.460 -0.659 0.000 0.328 271 C C -0.017 174.924 174.990 -0.081 0.000 1.145 271 C CA 0.463 59.457 59.018 -0.039 0.000 1.358 271 C CB 0.553 28.286 27.740 -0.013 0.000 1.841 271 C HN 1.223 nan 8.230 nan 0.000 0.477 272 E N 1.858 122.012 120.200 -0.076 0.000 2.029 272 E HA 0.356 4.311 4.350 -0.659 0.000 0.276 272 E C 1.035 177.609 176.600 -0.042 0.000 1.163 272 E CA 0.330 56.683 56.400 -0.079 0.000 0.909 272 E CB 0.433 30.109 29.700 -0.040 0.000 1.046 272 E HN 0.981 nan 8.360 nan 0.000 0.406 273 T N -1.582 112.947 114.554 -0.041 0.000 3.148 273 T HA 0.250 4.205 4.350 -0.659 0.000 0.253 273 T C 1.279 175.973 174.700 -0.011 0.000 1.134 273 T CA 1.000 63.088 62.100 -0.020 0.000 1.051 273 T CB -0.970 67.894 68.868 -0.008 0.000 0.959 273 T HN 1.300 nan 8.240 nan 0.000 0.525 274 D N 0.229 120.623 120.400 -0.010 0.000 2.808 274 D HA 0.170 4.415 4.640 -0.659 0.000 0.220 274 D C 1.134 177.437 176.300 0.005 0.000 1.215 274 D CA 1.244 55.246 54.000 0.003 0.000 0.608 274 D CB -1.756 nan 40.800 nan 0.000 1.005 274 D HN 1.270 nan 8.370 nan 0.000 0.403 275 G N -1.970 106.832 108.800 0.004 0.000 2.198 275 G HA2 0.637 4.201 3.960 -0.659 0.000 0.057 275 G HA3 0.637 4.201 3.960 -0.659 0.000 0.057 275 G C 0.498 175.403 174.900 0.009 0.000 0.803 275 G CA 1.142 46.246 45.100 0.007 0.000 1.140 275 G HN 1.782 nan 8.290 nan 0.000 0.405 276 A N -0.036 122.788 122.820 0.007 0.000 2.663 276 A HA 0.662 4.587 4.320 -0.659 0.000 0.273 276 A C 1.116 178.703 177.584 0.005 0.000 0.932 276 A CA 1.558 53.602 52.037 0.012 0.000 1.055 276 A CB -0.657 nan 19.000 nan 0.000 1.206 276 A HN 1.563 nan 8.150 nan 0.000 0.485 277 D N 0.320 120.718 120.400 -0.003 0.000 2.160 277 D HA 0.252 4.497 4.640 -0.659 0.000 0.189 277 D C 1.852 178.129 176.300 -0.037 0.000 1.003 277 D CA 2.255 56.243 54.000 -0.021 0.000 0.846 277 D CB -0.666 nan 40.800 nan 0.000 0.949 277 D HN 2.160 nan 8.370 nan 0.000 0.446 278 G N -2.765 106.018 108.800 -0.028 0.000 2.660 278 G HA2 0.259 3.824 3.960 -0.659 0.000 0.215 278 G HA3 0.259 3.824 3.960 -0.659 0.000 0.215 278 G C 1.231 175.954 174.900 -0.295 0.000 1.345 278 G CA 1.578 46.635 45.100 -0.071 0.000 0.877 278 G HN 1.368 nan 8.290 nan 0.000 0.549 279 K N -1.340 118.736 120.400 -0.539 0.000 2.113 279 K HA 0.142 4.066 4.320 -0.659 0.000 0.208 279 K C 2.918 179.284 176.600 -0.391 0.000 1.047 279 K CA 3.103 58.917 56.287 -0.787 0.000 0.928 279 K CB -1.632 30.479 32.500 -0.649 0.000 0.716 279 K HN 2.089 nan 8.250 nan 0.000 0.446 280 E N 0.469 120.527 120.200 -0.236 0.000 2.153 280 E HA -0.108 3.847 4.350 -0.659 0.000 0.194 280 E C 2.478 179.004 176.600 -0.123 0.000 0.988 280 E CA 2.212 58.524 56.400 -0.147 0.000 0.811 280 E CB -1.257 28.384 29.700 -0.098 0.000 0.746 280 E HN 0.833 nan 8.360 nan 0.000 0.466 281 K N 0.353 120.677 120.400 -0.126 0.000 2.009 281 K HA 0.017 3.942 4.320 -0.659 0.000 0.210 281 K C 2.330 178.883 176.600 -0.079 0.000 1.049 281 K CA 1.675 57.911 56.287 -0.085 0.000 0.929 281 K CB -0.953 31.506 32.500 -0.069 0.000 0.714 281 K HN 0.353 nan 8.250 nan 0.000 0.440 282 L N 1.386 122.540 121.223 -0.114 0.000 2.141 282 L HA -0.035 3.909 4.340 -0.659 0.000 0.209 282 L C 2.498 179.328 176.870 -0.068 0.000 1.094 282 L CA 1.676 56.471 54.840 -0.075 0.000 0.763 282 L CB -0.527 41.477 42.059 -0.092 0.000 0.908 282 L HN 0.486 nan 8.230 nan 0.000 0.437 283 E N -0.132 120.006 120.200 -0.103 0.000 2.085 283 E HA -0.306 3.649 4.350 -0.659 0.000 0.194 283 E C 2.445 179.013 176.600 -0.054 0.000 0.994 283 E CA 1.433 57.785 56.400 -0.080 0.000 0.801 283 E CB -0.213 29.431 29.700 -0.094 0.000 0.743 283 E HN 0.718 nan 8.360 nan 0.000 0.453 284 Q N 0.740 120.510 119.800 -0.049 0.000 2.291 284 Q HA -0.059 3.886 4.340 -0.659 0.000 0.206 284 Q C 1.729 177.716 176.000 -0.020 0.000 0.976 284 Q CA 1.662 57.446 55.803 -0.033 0.000 0.875 284 Q CB -0.757 27.963 28.738 -0.030 0.000 0.927 284 Q HN 0.324 nan 8.270 nan 0.000 0.450 285 M N 0.243 119.835 119.600 -0.013 0.000 2.628 285 M HA 0.093 4.178 4.480 -0.659 0.000 0.232 285 M C 0.712 177.007 176.300 -0.008 0.000 1.128 285 M CA 0.321 55.628 55.300 0.011 0.000 1.040 285 M CB 0.348 32.974 32.600 0.043 0.000 1.608 285 M HN 0.279 nan 8.290 nan 0.000 0.507 286 V N 0.072 119.967 119.914 -0.033 0.000 3.573 286 V HA 0.121 3.846 4.120 -0.659 0.000 0.270 286 V C 1.239 177.295 176.094 -0.063 0.000 1.221 286 V CA 0.640 62.905 62.300 -0.059 0.000 1.163 286 V CB -1.007 30.785 31.823 -0.052 0.000 0.847 286 V HN 0.567 nan 8.190 nan 0.000 0.468 293 Q N 0.595 120.362 119.800 -0.054 0.000 2.418 293 Q HA 1.184 5.129 4.340 -0.659 0.000 0.282 293 Q C -0.531 175.439 176.000 -0.049 0.000 1.044 293 Q CA 0.340 56.114 55.803 -0.049 0.000 0.813 293 Q CB 1.405 nan 28.738 nan 0.000 1.428 293 Q HN 2.791 nan 8.270 nan 0.000 0.402 294 V N -2.623 117.266 119.914 -0.042 0.000 3.279 294 V HA 1.009 4.734 4.120 -0.659 0.000 0.296 294 V C -0.647 175.430 176.094 -0.029 0.000 1.470 294 V CA -0.081 62.199 62.300 -0.034 0.000 1.065 294 V CB 1.055 nan 31.823 nan 0.000 1.124 294 V HN 1.771 nan 8.190 nan 0.000 0.461 295 E N 0.992 121.181 120.200 -0.018 0.000 2.343 295 E HA 0.897 4.852 4.350 -0.659 0.000 0.270 295 E C -1.206 175.388 176.600 -0.010 0.000 0.895 295 E CA -0.492 55.896 56.400 -0.020 0.000 0.767 295 E CB 2.075 31.768 29.700 -0.012 0.000 1.248 295 E HN 1.151 nan 8.360 nan 0.000 0.440 296 L N -0.092 121.115 121.223 -0.026 0.000 2.491 296 L HA 0.983 4.927 4.340 -0.659 0.000 0.264 296 L C 1.141 178.021 176.870 0.016 0.000 1.053 296 L CA -0.100 54.736 54.840 -0.007 0.000 0.858 296 L CB 1.820 43.844 42.059 -0.059 0.000 1.519 296 L HN 1.005 nan 8.230 nan 0.000 0.508 297 T N -1.600 112.986 114.554 0.054 0.000 2.590 297 T HA 0.610 4.565 4.350 -0.659 0.000 0.282 297 T C -0.261 174.510 174.700 0.119 0.000 0.989 297 T CA 0.039 62.181 62.100 0.070 0.000 1.091 297 T CB 0.136 69.052 68.868 0.081 0.000 1.460 297 T HN 0.555 nan 8.240 nan 0.000 0.499 298 E N 1.226 121.482 120.200 0.094 0.000 2.418 298 E HA 0.500 4.455 4.350 -0.659 0.000 0.261 298 E C -2.654 173.970 176.600 0.040 0.000 1.070 298 E CA -1.432 55.027 56.400 0.097 0.000 0.931 298 E CB -1.169 nan 29.700 nan 0.000 0.954 298 E HN 0.552 nan 8.360 nan 0.000 0.439 299 P HA 0.233 nan 4.420 nan 0.000 0.271 299 P C 0.968 178.075 177.300 -0.322 0.000 1.233 299 P CA 0.624 63.523 63.100 -0.336 0.000 0.764 299 P CB 0.791 32.246 31.700 -0.409 0.000 0.825 300 I N 2.578 122.871 120.570 -0.462 0.000 2.394 300 I HA 0.213 3.988 4.170 -0.659 0.000 0.251 300 I C 1.100 177.052 176.117 -0.275 0.000 1.136 300 I CA 2.330 63.305 61.300 -0.541 0.000 1.425 300 I CB -1.570 nan 38.000 nan 0.000 1.079 300 I HN 0.464 nan 8.210 nan 0.000 0.425 301 V N -2.192 117.584 119.914 -0.229 0.000 3.175 301 V HA 0.641 4.366 4.120 -0.659 0.000 0.264 301 V C -0.617 175.434 176.094 -0.072 0.000 1.816 301 V CA -0.116 62.130 62.300 -0.090 0.000 0.989 301 V CB 0.831 32.653 31.823 -0.001 0.000 1.332 301 V HN 0.283 nan 8.190 nan 0.000 0.466 302 S N 1.184 116.890 115.700 0.011 0.000 2.571 302 S HA 1.004 5.079 4.470 -0.659 0.000 0.284 302 S C -1.044 173.635 174.600 0.133 0.000 1.128 302 S CA -0.225 57.959 58.200 -0.028 0.000 0.970 302 S CB 1.201 64.352 63.200 -0.081 0.000 1.039 302 S HN 1.973 nan 8.310 nan 0.000 0.485 303 F N 0.175 120.113 119.950 -0.020 0.000 2.662 303 F HA 0.738 4.870 4.527 -0.659 0.000 0.312 303 F C -0.665 175.183 175.800 0.080 0.000 1.113 303 F CA -1.128 56.889 58.000 0.027 0.000 0.951 303 F CB 0.873 39.891 39.000 0.031 0.000 1.344 303 F HN 0.344 nan 8.300 nan 0.000 0.462 304 E N -0.114 120.227 120.200 0.234 0.000 2.212 304 E HA 0.384 4.338 4.350 -0.659 0.000 0.270 304 E C -1.764 175.051 176.600 0.359 0.000 0.956 304 E CA -1.009 55.506 56.400 0.192 0.000 0.825 304 E CB 1.974 31.764 29.700 0.150 0.000 1.167 304 E HN 0.713 nan 8.360 nan 0.000 0.400 305 H N 0.223 119.428 119.070 0.225 0.000 2.840 305 H HA 0.497 4.658 4.556 -0.659 0.000 0.340 305 H C -1.540 173.843 175.328 0.092 0.000 1.004 305 H CA -0.412 55.745 56.048 0.182 0.000 1.288 305 H CB 1.132 31.050 29.762 0.261 0.000 1.607 305 H HN 0.563 nan 8.280 nan 0.000 0.522 306 A N 4.471 127.044 122.820 -0.412 0.000 2.304 306 A HA 0.618 4.543 4.320 -0.659 0.000 0.301 306 A C -1.193 176.080 177.584 -0.518 0.000 1.132 306 A CA -0.252 51.627 52.037 -0.264 0.000 0.819 306 A CB 0.188 19.098 19.000 -0.151 0.000 1.094 306 A HN 0.508 nan 8.150 nan 0.000 0.492 307 F N -0.137 119.687 119.950 -0.210 0.000 2.661 307 F HA 0.432 4.564 4.527 -0.658 0.000 0.347 307 F C 1.697 177.491 175.800 -0.010 0.000 1.086 307 F CA -0.279 57.648 58.000 -0.121 0.000 1.016 307 F CB 1.383 40.287 39.000 -0.159 0.000 1.368 307 F HN 0.499 nan 8.300 nan 0.000 0.505 308 S N -0.476 115.441 115.700 0.361 0.000 2.383 308 S HA -0.164 3.910 4.470 -0.659 0.000 0.227 308 S C 1.437 176.216 174.600 0.298 0.000 1.026 308 S CA 1.544 59.912 58.200 0.280 0.000 0.981 308 S CB -0.466 62.933 63.200 0.332 0.000 0.818 308 S HN 0.697 nan 8.310 nan 0.000 0.472 309 H N -0.095 119.048 119.070 0.122 0.000 2.755 309 H HA 0.560 4.721 4.556 -0.659 0.000 0.273 309 H C 0.056 175.408 175.328 0.041 0.000 1.055 309 H CA -0.413 55.672 56.048 0.062 0.000 1.191 309 H CB -0.453 29.328 29.762 0.032 0.000 1.536 309 H HN 0.405 nan 8.280 nan 0.000 0.529 310 L N -2.620 118.457 121.223 -0.244 0.000 2.838 310 L HA 0.701 4.646 4.340 -0.659 0.000 0.266 310 L C -1.814 175.066 176.870 0.017 0.000 1.040 310 L CA -1.342 53.375 54.840 -0.206 0.000 0.906 310 L CB 2.372 44.158 42.059 -0.455 0.000 1.501 310 L HN -0.243 nan 8.230 nan 0.000 0.407 311 V N 0.758 120.719 119.914 0.077 0.000 2.409 311 V HA 0.411 4.136 4.120 -0.659 0.000 0.290 311 V C -1.168 175.114 176.094 0.313 0.000 1.017 311 V CA -0.076 62.338 62.300 0.189 0.000 0.841 311 V CB 1.513 33.409 31.823 0.122 0.000 1.003 311 V HN 0.660 nan 8.190 nan 0.000 0.426 312 W N 3.787 125.232 121.300 0.242 0.000 2.345 312 W HA 0.465 4.731 4.660 -0.657 0.000 0.308 312 W C 0.432 176.981 176.519 0.051 0.000 1.273 312 W CA -0.958 56.481 57.345 0.157 0.000 1.243 312 W CB 0.619 30.248 29.460 0.282 0.000 1.260 312 W HN 0.553 nan 8.180 nan 0.000 0.509 313 Q N 4.158 124.056 119.800 0.164 0.000 2.509 313 Q HA 0.305 4.250 4.340 -0.659 0.000 0.236 313 Q C -0.643 175.277 176.000 -0.134 0.000 1.073 313 Q CA -0.746 55.062 55.803 0.009 0.000 0.867 313 Q CB 0.673 29.422 28.738 0.020 0.000 1.181 313 Q HN 0.156 nan 8.270 nan 0.000 0.526 314 L N 1.233 122.267 121.223 -0.315 0.000 2.399 314 L HA 0.535 4.480 4.340 -0.659 0.000 0.266 314 L C 0.333 176.931 176.870 -0.453 0.000 1.114 314 L CA -0.023 54.537 54.840 -0.466 0.000 0.804 314 L CB 1.255 42.878 42.059 -0.727 0.000 1.146 314 L HN 0.324 nan 8.230 nan 0.000 0.451 315 T N 0.994 115.321 114.554 -0.378 0.000 2.937 315 T HA 0.682 4.637 4.350 -0.659 0.000 0.297 315 T C -0.352 174.007 174.700 -0.569 0.000 0.991 315 T CA -0.555 61.279 62.100 -0.444 0.000 0.990 315 T CB 1.449 70.063 68.868 -0.423 0.000 0.991 315 T HN 0.600 nan 8.240 nan 0.000 0.440 316 V N 3.403 123.001 119.914 -0.527 0.000 2.465 316 V HA 0.829 4.554 4.120 -0.659 0.000 0.279 316 V C -0.769 174.948 176.094 -0.629 0.000 1.045 316 V CA -0.515 61.530 62.300 -0.426 0.000 0.938 316 V CB 0.350 32.049 31.823 -0.206 0.000 0.986 316 V HN 0.833 nan 8.190 nan 0.000 0.467 317 F N 6.149 126.016 119.950 -0.139 0.000 2.382 317 F HA 0.551 4.683 4.527 -0.658 0.000 0.361 317 F C -2.181 173.529 175.800 -0.149 0.000 1.109 317 F CA -2.617 55.296 58.000 -0.145 0.000 1.031 317 F CB 1.722 40.665 39.000 -0.095 0.000 1.234 317 F HN 0.369 nan 8.300 nan 0.000 0.445 318 P HA 0.443 nan 4.420 nan 0.000 0.272 318 P C -0.205 177.132 177.300 0.061 0.000 1.240 318 P CA -0.310 62.778 63.100 -0.021 0.000 0.791 318 P CB 1.003 32.555 31.700 -0.246 0.000 0.978 319 G N -1.524 107.333 108.800 0.095 0.000 2.655 319 G HA2 0.588 4.153 3.960 -0.659 0.000 0.296 319 G HA3 0.588 4.153 3.960 -0.659 0.000 0.296 319 G C -1.543 173.406 174.900 0.082 0.000 1.485 319 G CA -0.640 44.505 45.100 0.075 0.000 0.869 319 G HN 0.489 nan 8.290 nan 0.000 0.540 320 R N 0.030 120.569 120.500 0.065 0.000 2.428 320 R HA 0.866 4.811 4.340 -0.659 0.000 0.294 320 R C -0.726 175.579 176.300 0.009 0.000 1.000 320 R CA -0.684 55.448 56.100 0.054 0.000 0.960 320 R CB 1.493 31.827 30.300 0.056 0.000 1.076 320 R HN 1.243 nan 8.270 nan 0.000 0.475 321 L N 1.821 123.035 121.223 -0.016 0.000 2.317 321 L HA 0.831 4.776 4.340 -0.659 0.000 0.281 321 L C -0.255 176.531 176.870 -0.140 0.000 1.024 321 L CA -0.885 53.902 54.840 -0.089 0.000 0.810 321 L CB 1.589 43.574 42.059 -0.123 0.000 1.240 321 L HN 0.822 nan 8.230 nan 0.000 0.427 322 V N 3.897 123.719 119.914 -0.153 0.000 2.443 322 V HA 0.389 4.114 4.120 -0.659 0.000 0.293 322 V C -0.354 175.654 176.094 -0.143 0.000 1.021 322 V CA -0.769 61.460 62.300 -0.119 0.000 0.848 322 V CB 1.084 32.886 31.823 -0.037 0.000 0.998 322 V HN 0.749 nan 8.190 nan 0.000 0.424 323 H N 4.470 123.549 119.070 0.015 0.000 3.091 323 H HA 0.331 4.492 4.556 -0.659 0.000 0.289 323 H C 1.022 176.353 175.328 0.004 0.000 0.995 323 H CA 1.127 57.181 56.048 0.010 0.000 1.461 323 H CB 1.437 31.208 29.762 0.015 0.000 1.510 323 H HN 0.861 nan 8.280 nan 0.000 0.546 324 G N 1.920 110.780 108.800 0.100 0.000 3.829 324 G HA2 0.404 3.969 3.960 -0.659 0.000 0.279 324 G HA3 0.404 3.969 3.960 -0.659 0.000 0.279 324 G C 0.485 175.413 174.900 0.047 0.000 1.008 324 G CA 0.370 45.503 45.100 0.056 0.000 0.840 324 G HN 0.897 nan 8.290 nan 0.000 0.474 325 G N -0.197 108.644 108.800 0.069 0.000 2.349 325 G HA2 0.508 4.073 3.960 -0.659 0.000 0.294 325 G HA3 0.508 4.073 3.960 -0.659 0.000 0.294 325 G C -2.861 172.074 174.900 0.057 0.000 1.380 325 G CA -0.608 44.519 45.100 0.045 0.000 0.811 325 G HN 0.097 nan 8.290 nan 0.000 0.519 326 P HA 0.485 nan 4.420 nan 0.000 0.285 326 P C -0.693 176.638 177.300 0.052 0.000 1.282 326 P CA -0.453 62.670 63.100 0.039 0.000 0.778 326 P CB 0.584 32.301 31.700 0.029 0.000 1.222 327 V N -0.700 119.252 119.914 0.063 0.000 2.385 327 V HA 0.525 4.250 4.120 -0.659 0.000 0.277 327 V C 0.622 176.780 176.094 0.105 0.000 1.012 327 V CA -0.080 62.271 62.300 0.085 0.000 0.832 327 V CB 0.188 32.084 31.823 0.121 0.000 1.028 327 V HN 0.749 nan 8.190 nan 0.000 0.436 328 E N 2.744 123.003 120.200 0.098 0.000 3.158 328 E HA 0.787 4.742 4.350 -0.659 0.000 0.260 328 E C 0.826 177.545 176.600 0.198 0.000 0.630 328 E CA 1.015 57.486 56.400 0.118 0.000 1.795 328 E CB -0.435 nan 29.700 nan 0.000 1.938 328 E HN 1.576 nan 8.360 nan 0.000 0.442 329 E N -1.090 119.208 120.200 0.163 0.000 3.562 329 E HA -0.199 3.756 4.350 -0.659 0.000 0.277 329 E C -1.210 175.467 176.600 0.129 0.000 1.503 329 E CA 1.647 58.154 56.400 0.178 0.000 2.178 329 E CB -2.891 nan 29.700 nan 0.000 2.019 329 E HN 0.592 nan 8.360 nan 0.000 0.466 330 P HA 0.238 nan 4.420 nan 0.000 0.240 330 P C 0.019 177.277 177.300 -0.071 0.000 1.190 330 P CA 0.645 63.669 63.100 -0.125 0.000 0.781 330 P CB -0.004 31.516 31.700 -0.300 0.000 0.931 331 Y N 0.802 121.142 120.300 0.066 0.000 2.709 331 Y HA 0.151 4.307 4.550 -0.658 0.000 0.348 331 Y C 1.388 177.397 175.900 0.183 0.000 1.267 331 Y CA 0.531 58.704 58.100 0.122 0.000 1.486 331 Y CB 0.206 38.717 38.460 0.084 0.000 1.356 331 Y HN -0.170 nan 8.280 nan 0.000 0.639 332 R N 1.383 122.083 120.500 0.333 0.000 2.579 332 R HA 0.473 4.418 4.340 -0.659 0.000 0.260 332 R C -2.622 173.740 176.300 0.104 0.000 1.103 332 R CA -0.752 55.468 56.100 0.199 0.000 0.942 332 R CB 0.670 31.063 30.300 0.154 0.000 1.251 332 R HN 0.614 nan 8.270 nan 0.000 0.450 333 L N 3.171 124.450 121.223 0.094 0.000 2.292 333 L HA 0.903 4.848 4.340 -0.659 0.000 0.284 333 L C -1.032 175.856 176.870 0.030 0.000 1.065 333 L CA 0.188 55.081 54.840 0.087 0.000 0.806 333 L CB 1.515 43.659 42.059 0.141 0.000 1.175 333 L HN 0.848 nan 8.230 nan 0.000 0.431 334 A N 5.985 128.806 122.820 0.002 0.000 2.422 334 A HA 0.835 4.760 4.320 -0.659 0.000 0.302 334 A C -2.820 174.781 177.584 0.028 0.000 1.041 334 A CA -1.538 50.497 52.037 -0.004 0.000 0.708 334 A CB 1.242 20.168 19.000 -0.122 0.000 1.257 334 A HN 0.551 nan 8.150 nan 0.000 0.414 335 P HA 0.145 nan 4.420 nan 0.000 0.271 335 P C 0.776 178.105 177.300 0.050 0.000 1.216 335 P CA -0.020 63.118 63.100 0.064 0.000 0.771 335 P CB 0.847 32.584 31.700 0.061 0.000 0.864 336 E N 2.866 123.115 120.200 0.081 0.000 2.136 336 E HA -0.303 3.652 4.350 -0.659 0.000 0.202 336 E C 0.827 177.467 176.600 0.068 0.000 1.019 336 E CA 1.783 58.236 56.400 0.089 0.000 0.819 336 E CB -0.103 29.753 29.700 0.260 0.000 0.739 336 E HN 0.537 nan 8.360 nan 0.000 0.458 337 D N -1.182 119.269 120.400 0.085 0.000 2.371 337 D HA -0.103 4.142 4.640 -0.659 0.000 0.234 337 D C 1.240 177.569 176.300 0.047 0.000 1.049 337 D CA 1.069 55.112 54.000 0.072 0.000 0.907 337 D CB 0.127 40.968 40.800 0.068 0.000 0.891 337 D HN 0.426 nan 8.370 nan 0.000 0.531 338 E N 0.591 120.819 120.200 0.046 0.000 2.490 338 E HA 0.211 4.166 4.350 -0.659 0.000 0.209 338 E C 2.186 178.857 176.600 0.118 0.000 0.971 338 E CA -0.242 56.190 56.400 0.053 0.000 0.988 338 E CB -0.585 29.157 29.700 0.070 0.000 1.029 338 E HN 0.206 nan 8.360 nan 0.000 0.496 339 L N 1.112 122.385 121.223 0.083 0.000 2.042 339 L HA -0.194 3.751 4.340 -0.659 0.000 0.210 339 L C 2.821 179.834 176.870 0.239 0.000 1.076 339 L CA 2.103 57.026 54.840 0.139 0.000 0.749 339 L CB -0.493 41.419 42.059 -0.246 0.000 0.893 339 L HN 0.450 nan 8.230 nan 0.000 0.432 340 K N -0.206 120.257 120.400 0.105 0.000 2.589 340 K HA 0.018 3.943 4.320 -0.659 0.000 0.195 340 K C 1.463 178.104 176.600 0.067 0.000 1.040 340 K CA 0.887 57.239 56.287 0.109 0.000 0.950 340 K CB -1.031 31.514 32.500 0.074 0.000 0.781 340 K HN 0.452 nan 8.250 nan 0.000 0.486 341 A N -0.865 121.956 122.820 0.002 0.000 2.169 341 A HA 0.379 4.303 4.320 -0.659 0.000 0.210 341 A C 0.182 177.569 177.584 -0.328 0.000 1.168 341 A CA -0.112 51.811 52.037 -0.190 0.000 0.813 341 A CB -0.113 18.684 19.000 -0.339 0.000 0.861 341 A HN 0.532 nan 8.150 nan 0.000 0.481 342 Y N -0.524 119.646 120.300 -0.218 0.000 2.376 342 Y HA 0.574 4.728 4.550 -0.659 0.000 0.325 342 Y C 0.652 176.380 175.900 -0.287 0.000 1.199 342 Y CA -0.832 56.990 58.100 -0.463 0.000 1.206 342 Y CB 1.065 38.877 38.460 -1.080 0.000 1.229 342 Y HN 0.127 nan 8.280 nan 0.000 0.480 343 A N 3.259 126.061 122.820 -0.030 0.000 2.269 343 A HA 0.629 4.554 4.320 -0.659 0.000 0.302 343 A C -1.310 176.200 177.584 -0.122 0.000 1.266 343 A CA -0.272 51.784 52.037 0.032 0.000 0.894 343 A CB -0.640 18.413 19.000 0.088 0.000 1.147 343 A HN 0.579 nan 8.150 nan 0.000 0.537 344 F N 2.877 122.882 119.950 0.092 0.000 2.508 344 F HA 0.509 4.641 4.527 -0.659 0.000 0.325 344 F C -2.083 173.754 175.800 0.062 0.000 1.090 344 F CA -2.229 55.798 58.000 0.044 0.000 0.945 344 F CB 1.931 40.956 39.000 0.041 0.000 1.156 344 F HN 0.357 nan 8.300 nan 0.000 0.463 345 P HA 0.028 nan 4.420 nan 0.000 0.271 345 P C 0.857 178.329 177.300 0.286 0.000 1.233 345 P CA -0.037 63.208 63.100 0.242 0.000 0.789 345 P CB 0.690 32.580 31.700 0.317 0.000 0.951 346 V N 1.151 121.196 119.914 0.218 0.000 2.469 346 V HA -0.250 3.475 4.120 -0.659 0.000 0.251 346 V C 2.266 178.384 176.094 0.040 0.000 1.064 346 V CA 2.679 65.073 62.300 0.157 0.000 1.066 346 V CB -1.464 30.478 31.823 0.198 0.000 0.667 346 V HN 0.715 nan 8.190 nan 0.000 0.461 347 S N -0.735 114.836 115.700 -0.215 0.000 2.382 347 S HA -0.265 3.809 4.470 -0.659 0.000 0.228 347 S C 1.868 176.621 174.600 0.255 0.000 1.027 347 S CA 1.561 59.707 58.200 -0.091 0.000 0.991 347 S CB -0.694 62.446 63.200 -0.101 0.000 0.823 347 S HN 0.739 nan 8.310 nan 0.000 0.469 348 H N 1.170 120.411 119.070 0.285 0.000 2.529 348 H HA 0.161 4.322 4.556 -0.659 0.000 0.277 348 H C 2.164 177.669 175.328 0.294 0.000 0.999 348 H CA 1.091 57.350 56.048 0.352 0.000 1.256 348 H CB 0.033 29.984 29.762 0.315 0.000 1.402 348 H HN 0.615 nan 8.280 nan 0.000 0.566 349 Q N 0.382 120.366 119.800 0.307 0.000 2.172 349 Q HA -0.071 3.874 4.340 -0.659 0.000 0.200 349 Q C 2.310 178.441 176.000 0.218 0.000 0.964 349 Q CA 0.577 56.522 55.803 0.236 0.000 0.855 349 Q CB 0.221 29.085 28.738 0.211 0.000 0.918 349 Q HN 0.291 nan 8.270 nan 0.000 0.444 350 R N 0.169 120.751 120.500 0.137 0.000 2.100 350 R HA -0.050 3.895 4.340 -0.659 0.000 0.220 350 R C 2.104 178.379 176.300 -0.042 0.000 1.091 350 R CA 0.457 56.527 56.100 -0.050 0.000 0.986 350 R CB 0.072 30.200 30.300 -0.287 0.000 0.888 350 R HN 0.055 nan 8.270 nan 0.000 0.444 351 V N 0.803 120.832 119.914 0.192 0.000 2.231 351 V HA -0.326 3.399 4.120 -0.659 0.000 0.248 351 V C 2.061 178.233 176.094 0.130 0.000 1.054 351 V CA 2.210 64.653 62.300 0.238 0.000 1.015 351 V CB -0.723 31.259 31.823 0.265 0.000 0.638 351 V HN 0.594 nan 8.190 nan 0.000 0.444 352 W N 0.835 122.168 121.300 0.055 0.000 2.342 352 W HA -0.208 4.057 4.660 -0.659 0.000 0.297 352 W C 2.659 179.221 176.519 0.072 0.000 1.213 352 W CA 2.057 59.401 57.345 -0.002 0.000 1.251 352 W CB -0.285 29.255 29.460 0.133 0.000 1.136 352 W HN 0.171 nan 8.180 nan 0.000 0.526 353 R N 0.717 121.230 120.500 0.023 0.000 2.081 353 R HA -0.170 3.775 4.340 -0.659 0.000 0.235 353 R C 1.966 178.174 176.300 -0.153 0.000 1.131 353 R CA 1.632 57.681 56.100 -0.085 0.000 0.960 353 R CB -0.487 29.807 30.300 -0.009 0.000 0.856 353 R HN 0.115 nan 8.270 nan 0.000 0.436 354 E N -0.111 120.015 120.200 -0.123 0.000 2.058 354 E HA -0.239 3.715 4.350 -0.659 0.000 0.194 354 E C 1.773 178.324 176.600 -0.081 0.000 0.997 354 E CA 1.247 57.585 56.400 -0.104 0.000 0.801 354 E CB -0.708 28.931 29.700 -0.100 0.000 0.746 354 E HN 0.411 nan 8.360 nan 0.000 0.450 355 Y N 1.880 122.017 120.300 -0.271 0.000 2.081 355 Y HA -0.347 3.808 4.550 -0.659 0.000 0.280 355 Y C 2.655 178.399 175.900 -0.260 0.000 1.163 355 Y CA 3.403 61.325 58.100 -0.296 0.000 1.135 355 Y CB -0.534 37.614 38.460 -0.519 0.000 0.970 355 Y HN 0.054 nan 8.280 nan 0.000 0.498 356 K N 1.008 121.130 120.400 -0.464 0.000 2.103 356 K HA -0.209 3.716 4.320 -0.659 0.000 0.207 356 K C 1.785 178.229 176.600 -0.261 0.000 1.048 356 K CA 1.942 57.965 56.287 -0.441 0.000 0.930 356 K CB -1.234 30.993 32.500 -0.455 0.000 0.716 356 K HN 0.837 nan 8.250 nan 0.000 0.444 357 E N -1.856 118.239 120.200 -0.175 0.000 2.216 357 E HA -0.128 3.827 4.350 -0.659 0.000 0.192 357 E C 2.024 178.565 176.600 -0.099 0.000 0.988 357 E CA 0.565 56.895 56.400 -0.118 0.000 0.834 357 E CB -0.374 29.278 29.700 -0.079 0.000 0.772 357 E HN 0.719 nan 8.360 nan 0.000 0.479 358 W N 2.388 123.522 121.300 -0.277 0.000 2.380 358 W HA -0.001 4.264 4.660 -0.659 0.000 0.317 358 W C 2.425 178.772 176.519 -0.288 0.000 1.196 358 W CA 2.280 59.468 57.345 -0.261 0.000 1.307 358 W CB -0.531 28.755 29.460 -0.291 0.000 1.157 358 W HN 0.100 nan 8.180 nan 0.000 0.483 359 A N 0.120 122.657 122.820 -0.471 0.000 2.070 359 A HA 0.122 4.047 4.320 -0.659 0.000 0.220 359 A C 1.555 178.855 177.584 -0.474 0.000 1.159 359 A CA 1.752 53.368 52.037 -0.700 0.000 0.656 359 A CB -1.369 17.316 19.000 -0.525 0.000 0.800 359 A HN 0.415 nan 8.150 nan 0.000 0.453 360 S N 0.000 115.499 115.700 -0.336 0.000 2.498 360 S HA 0.000 4.075 4.470 -0.659 0.000 0.327 360 S CA 0.000 58.062 58.200 -0.231 0.000 1.107 360 S CB 0.000 63.103 63.200 -0.161 0.000 0.593 360 S HN 0.000 nan 8.310 nan 0.000 0.517