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 2oz3_1_H DATA FIRST_RESID 1 DATA SEQUENCE LSIPTIKQVR AFVLRXXXXX XXXXXXGHWI DDHISTPXGK YPEYRQSRRS DATA SEQUENCE FGINVLGTLV VEIEASDGNV GFAVTTGGEP AAYIVEKHLA RFLEGARVTD DATA SEQUENCE IERIWDQXYN STLYYGRKGL VINTISGVDL ALWDLLGKVR REPVHQLLGG DATA SEQUENCE AVRDELQFYA TGARPDLAQK XGFIGGKXPL HHGPSEGEEG LKKNLEELAT DATA SEQUENCE XRERVGPDFW LXFDCWXSLD LNYATRLARG AREYGLKWIE EALPPDDYWG DATA SEQUENCE YAELRRNAPT GXXVTTGEHE ATRWGFRXLL EXGCCDIIQP DVGWCGGVTE DATA SEQUENCE LLKISALADA HNALVVPHGS SVYSYHFVAT RQNSPFAEFL XXAPKADQVV DATA SEQUENCE PXFHPQLLGE PVPENGRXRL SRLDQPGFGV TLNPECQLHR PYTH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.871 176.870 0.001 0.000 1.165 1 L CA 0.000 54.841 54.840 0.001 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 2 S N 2.993 118.694 115.700 0.002 0.000 2.454 2 S HA 0.655 5.125 4.470 0.000 0.000 0.306 2 S C -0.588 174.013 174.600 0.002 0.000 1.100 2 S CA -0.410 57.791 58.200 0.002 0.000 1.087 2 S CB 1.146 64.349 63.200 0.004 0.000 1.019 2 S HN 0.332 nan 8.310 nan 0.000 0.480 3 I N 6.833 127.403 120.570 -0.000 0.000 2.325 3 I HA 0.307 4.477 4.170 0.000 0.000 0.291 3 I C -1.767 174.350 176.117 0.001 0.000 1.019 3 I CA -1.810 59.488 61.300 -0.003 0.000 1.302 3 I CB 1.005 39.000 38.000 -0.009 0.000 1.401 3 I HN 0.428 nan 8.210 nan 0.000 0.485 4 P HA 0.114 nan 4.420 nan 0.000 0.269 4 P C -0.481 176.823 177.300 0.007 0.000 1.209 4 P CA -0.329 62.776 63.100 0.007 0.000 0.776 4 P CB 0.203 31.909 31.700 0.010 0.000 0.876 5 T N -0.381 114.180 114.554 0.011 0.000 2.902 5 T HA 0.495 4.845 4.350 0.000 0.000 0.280 5 T C 0.613 175.325 174.700 0.020 0.000 0.992 5 T CA -0.855 61.253 62.100 0.014 0.000 1.015 5 T CB 0.466 69.344 68.868 0.016 0.000 1.044 5 T HN 0.176 nan 8.240 nan 0.000 0.520 6 I N 2.442 123.027 120.570 0.024 0.000 2.517 6 I HA 0.172 4.342 4.170 0.000 0.000 0.285 6 I C 1.567 177.705 176.117 0.036 0.000 1.106 6 I CA -0.203 61.117 61.300 0.034 0.000 1.402 6 I CB 0.904 38.926 38.000 0.037 0.000 1.399 6 I HN 0.876 nan 8.210 nan 0.000 0.535 7 K N 4.974 125.398 120.400 0.040 0.000 2.244 7 K HA 0.220 4.540 4.320 0.000 0.000 0.200 7 K C 0.577 177.205 176.600 0.047 0.000 1.052 7 K CA 0.172 56.481 56.287 0.037 0.000 0.980 7 K CB 0.471 32.989 32.500 0.030 0.000 0.838 7 K HN 0.537 nan 8.250 nan 0.000 0.481 8 Q N 1.408 121.244 119.800 0.060 0.000 2.263 8 Q HA 0.261 4.601 4.340 0.000 0.000 0.262 8 Q C -2.103 173.953 176.000 0.094 0.000 0.984 8 Q CA -0.649 55.200 55.803 0.077 0.000 0.813 8 Q CB 2.835 31.606 28.738 0.055 0.000 1.299 8 Q HN 0.161 nan 8.270 nan 0.000 0.428 9 V N 4.651 124.632 119.914 0.111 0.000 2.394 9 V HA 0.642 4.763 4.120 0.000 0.000 0.282 9 V C -0.983 175.168 176.094 0.095 0.000 1.031 9 V CA -0.161 62.192 62.300 0.089 0.000 0.881 9 V CB 1.300 33.151 31.823 0.047 0.000 0.982 9 V HN 0.729 nan 8.190 nan 0.000 0.451 10 R N 4.561 125.087 120.500 0.044 0.000 2.854 10 R HA 0.894 5.234 4.340 0.000 0.000 0.271 10 R C -0.947 175.247 176.300 -0.178 0.000 0.996 10 R CA -0.468 55.573 56.100 -0.097 0.000 0.961 10 R CB 2.254 32.445 30.300 -0.183 0.000 1.182 10 R HN 0.875 nan 8.270 nan 0.000 0.479 11 A N 2.061 124.667 122.820 -0.356 0.000 2.374 11 A HA 0.736 5.056 4.320 0.000 0.000 0.305 11 A C -1.401 175.912 177.584 -0.451 0.000 1.053 11 A CA -0.515 51.374 52.037 -0.247 0.000 0.726 11 A CB 0.680 19.636 19.000 -0.073 0.000 1.229 11 A HN 0.513 nan 8.150 nan 0.000 0.431 12 F N 1.013 120.998 119.950 0.059 0.000 2.561 12 F HA 0.662 5.189 4.527 0.000 0.000 0.321 12 F C 0.013 175.846 175.800 0.055 0.000 1.065 12 F CA -0.791 57.231 58.000 0.036 0.000 0.934 12 F CB 2.492 41.514 39.000 0.037 0.000 1.215 12 F HN 0.321 nan 8.300 nan 0.000 0.471 13 V N 4.118 124.185 119.914 0.256 0.000 2.604 13 V HA 0.660 4.780 4.120 0.000 0.000 0.305 13 V C -0.856 175.345 176.094 0.179 0.000 1.043 13 V CA -0.732 61.683 62.300 0.191 0.000 0.888 13 V CB 1.898 33.820 31.823 0.164 0.000 0.995 13 V HN 0.571 nan 8.190 nan 0.000 0.429 14 L N 4.517 125.811 121.223 0.119 0.000 2.643 14 L HA 0.564 4.904 4.340 0.000 0.000 0.256 14 L C -0.819 176.079 176.870 0.046 0.000 0.931 14 L CA -0.364 54.523 54.840 0.079 0.000 0.895 14 L CB 2.698 44.795 42.059 0.063 0.000 1.430 14 L HN 0.870 nan 8.230 nan 0.000 0.419 28 H N 0.903 119.965 119.070 -0.015 0.000 2.487 28 H HA 0.219 4.775 4.556 0.000 0.000 0.333 28 H C 1.573 176.889 175.328 -0.020 0.000 1.114 28 H CA -0.403 55.614 56.048 -0.052 0.000 1.310 28 H CB 0.933 30.587 29.762 -0.180 0.000 1.462 28 H HN 0.403 nan 8.280 nan 0.000 0.516 29 W N 4.960 126.447 121.300 0.312 0.000 2.350 29 W HA -0.139 4.521 4.660 0.000 0.000 0.289 29 W C 1.057 177.712 176.519 0.228 0.000 1.215 29 W CA 0.516 58.010 57.345 0.248 0.000 1.236 29 W CB -0.795 28.792 29.460 0.212 0.000 1.130 29 W HN 0.524 nan 8.180 nan 0.000 0.541 30 I N 1.364 121.475 120.570 -0.766 0.000 3.291 30 I HA -0.157 4.013 4.170 0.000 0.000 0.279 30 I C 1.052 176.878 176.117 -0.485 0.000 1.294 30 I CA 1.645 62.289 61.300 -1.094 0.000 1.428 30 I CB -0.347 36.656 38.000 -1.662 0.000 1.070 30 I HN -0.156 nan 8.210 nan 0.000 0.478 31 D N -0.421 119.824 120.400 -0.259 0.000 2.500 31 D HA 0.008 4.648 4.640 0.000 0.000 0.217 31 D C -0.053 176.232 176.300 -0.026 0.000 1.159 31 D CA -0.108 53.798 54.000 -0.157 0.000 0.828 31 D CB 0.208 40.914 40.800 -0.156 0.000 1.039 31 D HN 0.067 nan 8.370 nan 0.000 0.512 32 D N 0.101 120.539 120.400 0.064 0.000 2.468 32 D HA 0.058 4.698 4.640 0.000 0.000 0.218 32 D C -0.073 176.329 176.300 0.170 0.000 1.155 32 D CA 0.112 54.179 54.000 0.111 0.000 0.924 32 D CB -0.422 40.455 40.800 0.129 0.000 1.029 32 D HN 0.152 nan 8.370 nan 0.000 0.515 33 H N 2.749 121.835 119.070 0.027 0.000 2.770 33 H HA -0.198 4.358 4.556 0.000 0.000 0.309 33 H C -0.504 174.911 175.328 0.144 0.000 1.206 33 H CA 0.339 56.404 56.048 0.028 0.000 1.147 33 H CB -1.127 28.590 29.762 -0.075 0.000 1.422 33 H HN 0.496 nan 8.280 nan 0.000 0.420 34 I N 1.412 122.091 120.570 0.182 0.000 2.496 34 I HA -0.037 4.133 4.170 0.000 0.000 0.285 34 I C 1.131 177.298 176.117 0.083 0.000 1.080 34 I CA 0.273 61.678 61.300 0.175 0.000 1.404 34 I CB 0.963 39.001 38.000 0.064 0.000 1.403 34 I HN 0.207 nan 8.210 nan 0.000 0.539 35 S N 4.685 120.447 115.700 0.103 0.000 2.516 35 S HA 0.226 4.696 4.470 0.000 0.000 0.282 35 S C -0.010 174.697 174.600 0.178 0.000 1.286 35 S CA -0.388 57.867 58.200 0.093 0.000 1.066 35 S CB -0.046 63.196 63.200 0.070 0.000 0.884 35 S HN 0.758 nan 8.310 nan 0.000 0.491 36 T N 3.404 118.056 114.554 0.163 0.000 2.865 36 T HA 0.688 5.038 4.350 0.000 0.000 0.294 36 T C -3.014 171.726 174.700 0.066 0.000 1.119 36 T CA -1.950 60.310 62.100 0.266 0.000 1.007 36 T CB 0.985 70.019 68.868 0.277 0.000 1.225 36 T HN 0.306 nan 8.240 nan 0.000 0.515 40 K N -0.107 120.204 120.400 -0.148 0.000 2.217 40 K HA 0.085 4.405 4.320 0.000 0.000 0.202 40 K C -0.021 176.396 176.600 -0.306 0.000 1.051 40 K CA 0.329 56.449 56.287 -0.278 0.000 0.952 40 K CB -0.175 32.067 32.500 -0.430 0.000 0.736 40 K HN 0.269 nan 8.250 nan 0.000 0.453 41 Y N 1.962 122.290 120.300 0.048 0.000 2.452 41 Y HA 0.210 4.760 4.550 0.000 0.000 0.348 41 Y C -1.798 174.179 175.900 0.128 0.000 0.985 41 Y CA -2.849 55.321 58.100 0.117 0.000 1.214 41 Y CB 0.995 39.591 38.460 0.228 0.000 1.136 41 Y HN -0.013 nan 8.280 nan 0.000 0.523 42 P HA -0.174 nan 4.420 nan 0.000 0.222 42 P C 1.381 178.730 177.300 0.081 0.000 1.147 42 P CA 1.146 64.315 63.100 0.114 0.000 0.790 42 P CB 0.402 32.152 31.700 0.085 0.000 0.780 43 E N -1.036 119.203 120.200 0.065 0.000 2.153 43 E HA -0.178 4.172 4.350 0.000 0.000 0.194 43 E C 0.500 176.958 176.600 -0.237 0.000 0.988 43 E CA 1.067 57.384 56.400 -0.139 0.000 0.811 43 E CB -0.123 29.403 29.700 -0.291 0.000 0.746 43 E HN 0.353 nan 8.360 nan 0.000 0.466 44 Y N -1.008 119.355 120.300 0.105 0.000 2.555 44 Y HA 0.213 4.763 4.550 0.000 0.000 0.259 44 Y C 1.862 177.824 175.900 0.104 0.000 1.179 44 Y CA -0.247 57.934 58.100 0.135 0.000 1.230 44 Y CB 0.424 39.005 38.460 0.202 0.000 1.146 44 Y HN -0.089 nan 8.280 nan 0.000 0.526 45 R N 0.420 120.992 120.500 0.119 0.000 2.062 45 R HA -0.135 4.205 4.340 0.000 0.000 0.226 45 R C 2.202 178.371 176.300 -0.217 0.000 1.125 45 R CA 1.350 57.423 56.100 -0.045 0.000 0.966 45 R CB 0.061 30.317 30.300 -0.074 0.000 0.861 45 R HN 0.189 nan 8.270 nan 0.000 0.433 46 Q N -0.083 119.639 119.800 -0.129 0.000 2.119 46 Q HA 0.044 4.384 4.340 0.000 0.000 0.201 46 Q C -0.229 175.742 176.000 -0.048 0.000 0.972 46 Q CA 1.259 57.008 55.803 -0.090 0.000 0.847 46 Q CB 0.190 28.945 28.738 0.029 0.000 0.903 46 Q HN 0.156 nan 8.270 nan 0.000 0.433 47 S N -0.741 114.943 115.700 -0.026 0.000 2.561 47 S HA 0.412 4.882 4.470 0.000 0.000 0.303 47 S C 0.110 174.670 174.600 -0.066 0.000 1.110 47 S CA -0.749 57.420 58.200 -0.051 0.000 1.034 47 S CB 0.827 63.992 63.200 -0.059 0.000 1.010 47 S HN 0.365 nan 8.310 nan 0.000 0.482 48 R N 2.630 123.024 120.500 -0.177 0.000 2.189 48 R HA 0.050 4.390 4.340 0.000 0.000 0.223 48 R C 1.887 177.708 176.300 -0.800 0.000 1.092 48 R CA 0.864 56.686 56.100 -0.463 0.000 0.989 48 R CB -0.036 29.986 30.300 -0.464 0.000 0.876 48 R HN 0.610 nan 8.270 nan 0.000 0.457 49 R N 0.245 120.495 120.500 -0.417 0.000 2.115 49 R HA -0.054 4.286 4.340 0.000 0.000 0.226 49 R C 2.436 178.602 176.300 -0.224 0.000 1.100 49 R CA 1.486 57.391 56.100 -0.326 0.000 0.980 49 R CB -0.108 30.073 30.300 -0.198 0.000 0.875 49 R HN 0.233 nan 8.270 nan 0.000 0.445 50 S N 1.097 116.724 115.700 -0.122 0.000 2.399 50 S HA -0.168 4.302 4.470 0.000 0.000 0.231 50 S C 1.743 176.511 174.600 0.279 0.000 1.022 50 S CA 1.181 59.406 58.200 0.041 0.000 0.983 50 S CB -0.477 62.739 63.200 0.027 0.000 0.803 50 S HN 0.509 nan 8.310 nan 0.000 0.480 51 F N 0.934 121.037 119.950 0.256 0.000 2.743 51 F HA 0.587 5.114 4.527 0.000 0.000 0.297 51 F C 1.229 177.045 175.800 0.027 0.000 1.131 51 F CA -0.335 57.733 58.000 0.114 0.000 1.426 51 F CB -0.599 38.355 39.000 -0.077 0.000 1.116 51 F HN 0.328 nan 8.300 nan 0.000 0.583 52 G N 1.803 110.451 108.800 -0.254 0.000 2.309 52 G HA2 -0.252 3.708 3.960 0.000 0.000 0.183 52 G HA3 -0.252 3.708 3.960 0.000 0.000 0.183 52 G C 0.638 175.438 174.900 -0.167 0.000 1.063 52 G CA 0.155 45.174 45.100 -0.134 0.000 0.768 52 G HN 0.567 nan 8.290 nan 0.000 0.490 53 I N -0.671 119.648 120.570 -0.419 0.000 2.493 53 I HA -0.038 4.132 4.170 0.000 0.000 0.254 53 I C 1.396 177.446 176.117 -0.112 0.000 1.160 53 I CA 1.057 62.221 61.300 -0.226 0.000 1.445 53 I CB 0.105 37.881 38.000 -0.374 0.000 1.086 53 I HN 0.228 nan 8.210 nan 0.000 0.433 54 N N -0.049 118.567 118.700 -0.139 0.000 2.279 54 N HA 0.065 4.806 4.740 0.000 0.000 0.226 54 N C 1.138 176.622 175.510 -0.044 0.000 1.126 54 N CA 0.147 53.149 53.050 -0.081 0.000 0.846 54 N CB 0.955 39.382 38.487 -0.101 0.000 1.050 54 N HN 0.172 nan 8.380 nan 0.000 0.502 55 V N 0.101 119.997 119.914 -0.031 0.000 2.871 55 V HA 0.016 4.136 4.120 0.000 0.000 0.256 55 V C 1.727 177.828 176.094 0.011 0.000 1.082 55 V CA 1.185 63.480 62.300 -0.009 0.000 1.105 55 V CB 0.055 31.877 31.823 -0.001 0.000 0.713 55 V HN 0.260 nan 8.190 nan 0.000 0.473 56 L N -0.848 120.386 121.223 0.019 0.000 2.221 56 L HA 0.478 4.818 4.340 0.000 0.000 0.202 56 L C 1.524 178.420 176.870 0.044 0.000 1.074 56 L CA 0.797 55.659 54.840 0.036 0.000 0.795 56 L CB -0.722 41.361 42.059 0.040 0.000 0.960 56 L HN 0.449 nan 8.230 nan 0.000 0.458 57 G N 0.330 109.151 108.800 0.034 0.000 2.553 57 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 57 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 57 G C -0.206 174.721 174.900 0.046 0.000 1.277 57 G CA -0.213 44.907 45.100 0.033 0.000 0.910 57 G HN 0.121 nan 8.290 nan 0.000 0.576 58 T N 0.967 115.549 114.554 0.047 0.000 2.758 58 T HA 0.522 4.872 4.350 0.000 0.000 0.285 58 T C 0.166 174.917 174.700 0.086 0.000 0.981 58 T CA -0.017 62.112 62.100 0.048 0.000 0.965 58 T CB 1.565 70.444 68.868 0.018 0.000 0.927 58 T HN 1.066 nan 8.240 nan 0.000 0.448 59 L N 5.152 126.432 121.223 0.094 0.000 2.290 59 L HA 0.589 4.929 4.340 0.000 0.000 0.284 59 L C -0.780 176.176 176.870 0.143 0.000 1.078 59 L CA -0.191 54.721 54.840 0.120 0.000 0.815 59 L CB 0.636 42.759 42.059 0.107 0.000 1.162 59 L HN 0.416 nan 8.230 nan 0.000 0.435 60 V N 6.166 126.202 119.914 0.203 0.000 2.347 60 V HA 0.387 4.507 4.120 0.000 0.000 0.280 60 V C -0.154 176.115 176.094 0.292 0.000 1.021 60 V CA -0.682 61.782 62.300 0.274 0.000 0.847 60 V CB 1.400 33.412 31.823 0.314 0.000 0.990 60 V HN 0.571 nan 8.190 nan 0.000 0.444 61 V N 4.578 124.641 119.914 0.248 0.000 2.407 61 V HA 0.399 4.519 4.120 0.000 0.000 0.278 61 V C 0.174 176.444 176.094 0.293 0.000 1.037 61 V CA -0.500 61.926 62.300 0.210 0.000 0.900 61 V CB 1.395 33.297 31.823 0.132 0.000 0.983 61 V HN 0.866 nan 8.190 nan 0.000 0.459 62 E N 4.558 124.934 120.200 0.293 0.000 2.158 62 E HA 0.575 4.925 4.350 0.000 0.000 0.271 62 E C -1.168 175.556 176.600 0.207 0.000 0.911 62 E CA -0.535 56.050 56.400 0.308 0.000 0.767 62 E CB 2.084 32.019 29.700 0.392 0.000 1.120 62 E HN 0.583 nan 8.360 nan 0.000 0.405 63 I N 2.620 123.305 120.570 0.191 0.000 2.382 63 I HA 0.252 4.422 4.170 0.000 0.000 0.286 63 I C -0.036 176.157 176.117 0.127 0.000 1.002 63 I CA -0.513 60.870 61.300 0.137 0.000 1.135 63 I CB 1.598 39.665 38.000 0.112 0.000 1.288 63 I HN 0.379 nan 8.210 nan 0.000 0.448 64 E N 5.216 125.480 120.200 0.106 0.000 2.175 64 E HA 0.694 5.044 4.350 0.000 0.000 0.278 64 E C -0.925 175.715 176.600 0.067 0.000 0.969 64 E CA -0.543 55.911 56.400 0.090 0.000 0.796 64 E CB 1.728 31.479 29.700 0.085 0.000 1.104 64 E HN 0.756 nan 8.360 nan 0.000 0.395 65 A N 2.271 125.126 122.820 0.059 0.000 2.288 65 A HA 0.315 4.635 4.320 0.000 0.000 0.328 65 A C 0.859 178.465 177.584 0.037 0.000 1.123 65 A CA -0.132 51.931 52.037 0.043 0.000 0.861 65 A CB 1.117 20.139 19.000 0.037 0.000 1.272 65 A HN 0.742 nan 8.150 nan 0.000 0.490 66 S N -0.326 115.391 115.700 0.028 0.000 2.481 66 S HA -0.112 4.358 4.470 0.000 0.000 0.231 66 S C 0.761 175.375 174.600 0.023 0.000 0.996 66 S CA 1.249 59.464 58.200 0.024 0.000 0.942 66 S CB -0.359 62.852 63.200 0.019 0.000 0.768 66 S HN 0.789 nan 8.310 nan 0.000 0.520 67 D N 0.608 121.022 120.400 0.024 0.000 2.349 67 D HA 0.216 4.856 4.640 0.000 0.000 0.224 67 D C 1.424 177.741 176.300 0.029 0.000 1.029 67 D CA 0.621 54.635 54.000 0.023 0.000 0.879 67 D CB -0.721 40.091 40.800 0.021 0.000 0.906 67 D HN 0.570 nan 8.370 nan 0.000 0.528 68 G N -0.037 108.783 108.800 0.034 0.000 2.176 68 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 68 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 68 G C 0.038 174.968 174.900 0.050 0.000 0.979 68 G CA -0.184 44.939 45.100 0.039 0.000 0.641 68 G HN 0.392 nan 8.290 nan 0.000 0.530 69 N N 0.152 118.883 118.700 0.052 0.000 2.513 69 N HA 0.427 5.167 4.740 0.000 0.000 0.268 69 N C -0.039 175.523 175.510 0.086 0.000 1.180 69 N CA 0.301 53.391 53.050 0.066 0.000 0.948 69 N CB 1.680 40.201 38.487 0.057 0.000 1.083 69 N HN 0.157 nan 8.380 nan 0.000 0.455 70 V N 1.066 121.048 119.914 0.113 0.000 2.407 70 V HA 0.479 4.599 4.120 0.000 0.000 0.291 70 V C 0.787 177.007 176.094 0.210 0.000 1.018 70 V CA -1.006 61.384 62.300 0.151 0.000 0.842 70 V CB 1.441 33.352 31.823 0.147 0.000 0.996 70 V HN 0.686 nan 8.190 nan 0.000 0.426 71 G N 3.862 112.788 108.800 0.209 0.000 2.400 71 G HA2 0.702 4.662 3.960 0.000 0.000 0.301 71 G HA3 0.702 4.662 3.960 0.000 0.000 0.301 71 G C -0.960 174.157 174.900 0.362 0.000 1.154 71 G CA -0.309 44.941 45.100 0.251 0.000 0.852 71 G HN 0.772 nan 8.290 nan 0.000 0.511 72 F N 0.126 120.191 119.950 0.191 0.000 2.629 72 F HA 0.889 5.416 4.527 0.000 0.000 0.316 72 F C -0.354 175.565 175.800 0.198 0.000 1.081 72 F CA -1.482 56.629 58.000 0.186 0.000 0.954 72 F CB 1.865 40.970 39.000 0.175 0.000 1.337 72 F HN 0.764 nan 8.300 nan 0.000 0.474 73 A N 1.605 124.502 122.820 0.128 0.000 2.515 73 A HA 0.713 5.033 4.320 0.000 0.000 0.298 73 A C -2.056 175.619 177.584 0.152 0.000 1.059 73 A CA -0.839 51.154 52.037 -0.073 0.000 0.698 73 A CB 1.658 20.479 19.000 -0.298 0.000 1.289 73 A HN 0.852 nan 8.150 nan 0.000 0.404 74 V N 1.263 121.277 119.914 0.168 0.000 2.427 74 V HA 0.812 4.933 4.120 0.000 0.000 0.286 74 V C 0.381 176.476 176.094 0.000 0.000 1.034 74 V CA 0.410 62.806 62.300 0.161 0.000 0.893 74 V CB 1.608 33.578 31.823 0.245 0.000 0.982 74 V HN 1.191 nan 8.190 nan 0.000 0.452 75 T N 2.566 117.119 114.554 -0.001 0.000 2.711 75 T HA 0.462 4.812 4.350 0.000 0.000 0.302 75 T C -0.289 174.452 174.700 0.068 0.000 1.373 75 T CA 0.082 62.191 62.100 0.015 0.000 1.000 75 T CB 1.780 70.665 68.868 0.028 0.000 1.483 75 T HN 0.815 nan 8.240 nan 0.000 0.499 76 T N -0.492 114.161 114.554 0.164 0.000 2.868 76 T HA 0.602 4.952 4.350 0.000 0.000 0.292 76 T C 1.194 175.972 174.700 0.130 0.000 1.028 76 T CA 0.573 62.769 62.100 0.161 0.000 1.059 76 T CB 0.908 69.920 68.868 0.240 0.000 0.991 76 T HN 1.535 nan 8.240 nan 0.000 0.531 77 G N -0.453 108.403 108.800 0.095 0.000 3.134 77 G HA2 0.351 4.311 3.960 0.000 0.000 0.195 77 G HA3 0.351 4.311 3.960 0.000 0.000 0.195 77 G C 0.905 175.855 174.900 0.083 0.000 1.054 77 G CA 0.462 45.610 45.100 0.080 0.000 0.828 77 G HN 1.948 nan 8.290 nan 0.000 0.462 78 G N 0.618 109.474 108.800 0.093 0.000 2.596 78 G HA2 -0.361 3.599 3.960 0.000 0.000 0.295 78 G HA3 -0.361 3.599 3.960 0.000 0.000 0.295 78 G C 0.793 175.773 174.900 0.133 0.000 1.240 78 G CA 1.495 46.659 45.100 0.106 0.000 0.985 78 G HN 1.185 nan 8.290 nan 0.000 0.555 79 E N 1.201 121.492 120.200 0.151 0.000 2.077 79 E HA -0.058 4.292 4.350 0.000 0.000 0.193 79 E C 0.184 176.940 176.600 0.260 0.000 0.989 79 E CA 1.766 58.305 56.400 0.231 0.000 0.800 79 E CB -0.396 29.433 29.700 0.215 0.000 0.746 79 E HN 0.400 nan 8.360 nan 0.000 0.452 80 P HA -0.138 nan 4.420 nan 0.000 0.217 80 P C 0.896 178.268 177.300 0.119 0.000 1.150 80 P CA 1.881 65.041 63.100 0.100 0.000 0.832 80 P CB -0.047 31.682 31.700 0.048 0.000 0.787 81 A N 0.246 123.133 122.820 0.111 0.000 1.877 81 A HA -0.118 4.202 4.320 0.000 0.000 0.216 81 A C 2.366 180.011 177.584 0.101 0.000 1.186 81 A CA 2.191 54.288 52.037 0.100 0.000 0.620 81 A CB -1.653 17.401 19.000 0.089 0.000 0.822 81 A HN 0.187 nan 8.150 nan 0.000 0.443 82 A N -1.493 121.406 122.820 0.132 0.000 1.908 82 A HA -0.186 4.134 4.320 0.000 0.000 0.218 82 A C 2.131 179.757 177.584 0.070 0.000 1.181 82 A CA 1.772 53.891 52.037 0.136 0.000 0.627 82 A CB -0.911 18.220 19.000 0.217 0.000 0.818 82 A HN 0.749 nan 8.150 nan 0.000 0.445 83 Y N 0.367 120.561 120.300 -0.177 0.000 2.128 83 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 83 Y C 2.054 177.799 175.900 -0.258 0.000 1.154 83 Y CA 2.122 59.874 58.100 -0.580 0.000 1.149 83 Y CB -0.226 37.836 38.460 -0.664 0.000 0.976 83 Y HN 0.294 nan 8.280 nan 0.000 0.505 84 I N -1.279 119.349 120.570 0.096 0.000 2.202 84 I HA -0.307 3.864 4.170 0.000 0.000 0.242 84 I C 2.214 178.340 176.117 0.014 0.000 1.091 84 I CA 1.128 62.507 61.300 0.132 0.000 1.368 84 I CB -0.587 37.528 38.000 0.191 0.000 1.058 84 I HN 0.077 nan 8.210 nan 0.000 0.410 85 V N 0.859 120.758 119.914 -0.025 0.000 2.231 85 V HA -0.295 3.825 4.120 0.000 0.000 0.248 85 V C 2.504 178.490 176.094 -0.180 0.000 1.054 85 V CA 2.019 64.278 62.300 -0.068 0.000 1.015 85 V CB -0.721 31.079 31.823 -0.038 0.000 0.638 85 V HN 0.431 nan 8.190 nan 0.000 0.444 86 E N 0.014 120.077 120.200 -0.229 0.000 2.046 86 E HA -0.153 4.197 4.350 0.000 0.000 0.190 86 E C 2.246 178.576 176.600 -0.450 0.000 0.982 86 E CA 0.928 57.116 56.400 -0.353 0.000 0.800 86 E CB -0.226 29.398 29.700 -0.127 0.000 0.756 86 E HN 0.523 nan 8.360 nan 0.000 0.449 87 K N -0.279 119.872 120.400 -0.415 0.000 2.186 87 K HA -0.016 4.304 4.320 0.000 0.000 0.202 87 K C 1.914 178.391 176.600 -0.205 0.000 1.052 87 K CA 0.779 56.828 56.287 -0.396 0.000 0.965 87 K CB 0.028 32.081 32.500 -0.746 0.000 0.746 87 K HN 0.354 nan 8.250 nan 0.000 0.457 88 H N -0.516 118.414 119.070 -0.232 0.000 2.393 88 H HA 0.237 4.793 4.556 0.000 0.000 0.301 88 H C 1.920 177.180 175.328 -0.114 0.000 1.019 88 H CA 0.084 56.076 56.048 -0.093 0.000 1.311 88 H CB 0.623 30.435 29.762 0.083 0.000 1.475 88 H HN -0.106 nan 8.280 nan 0.000 0.572 89 L N 0.433 121.646 121.223 -0.015 0.000 2.307 89 L HA 0.122 4.462 4.340 0.000 0.000 0.211 89 L C 2.720 179.554 176.870 -0.059 0.000 1.099 89 L CA 0.635 55.485 54.840 0.015 0.000 0.816 89 L CB -0.153 41.906 42.059 0.000 0.000 0.952 89 L HN 0.316 nan 8.230 nan 0.000 0.455 90 A N 1.424 124.118 122.820 -0.210 0.000 1.978 90 A HA -0.235 4.085 4.320 0.000 0.000 0.220 90 A C 2.349 179.797 177.584 -0.228 0.000 1.170 90 A CA 1.762 53.649 52.037 -0.250 0.000 0.636 90 A CB -0.587 18.079 19.000 -0.558 0.000 0.810 90 A HN 0.542 nan 8.150 nan 0.000 0.448 91 R N -1.507 118.764 120.500 -0.381 0.000 2.159 91 R HA -0.142 4.198 4.340 0.000 0.000 0.237 91 R C 1.265 177.323 176.300 -0.405 0.000 1.131 91 R CA 1.970 57.807 56.100 -0.437 0.000 0.982 91 R CB -0.660 29.288 30.300 -0.586 0.000 0.868 91 R HN 0.449 nan 8.270 nan 0.000 0.453 92 F N 0.312 120.249 119.950 -0.022 0.000 2.569 92 F HA 0.194 4.721 4.527 0.000 0.000 0.295 92 F C 1.759 177.553 175.800 -0.009 0.000 1.115 92 F CA 0.131 58.121 58.000 -0.016 0.000 1.450 92 F CB -0.101 38.877 39.000 -0.037 0.000 1.107 92 F HN -0.104 nan 8.300 nan 0.000 0.563 93 L N -0.514 120.780 121.223 0.117 0.000 2.168 93 L HA 0.058 4.398 4.340 0.000 0.000 0.203 93 L C 0.671 177.572 176.870 0.050 0.000 1.078 93 L CA 0.760 55.647 54.840 0.079 0.000 0.780 93 L CB -0.303 41.792 42.059 0.059 0.000 0.939 93 L HN -0.107 nan 8.230 nan 0.000 0.451 94 E N -0.140 120.077 120.200 0.030 0.000 2.257 94 E HA 0.321 4.671 4.350 0.000 0.000 0.278 94 E C 0.869 177.486 176.600 0.028 0.000 1.049 94 E CA 0.584 57.004 56.400 0.033 0.000 0.876 94 E CB 0.400 30.127 29.700 0.045 0.000 1.035 94 E HN 0.323 nan 8.360 nan 0.000 0.419 95 G N 2.377 111.194 108.800 0.029 0.000 2.176 95 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 95 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 95 G C 0.263 175.180 174.900 0.028 0.000 0.979 95 G CA -0.021 45.094 45.100 0.025 0.000 0.641 95 G HN 0.737 nan 8.290 nan 0.000 0.530 96 A N 0.319 123.159 122.820 0.033 0.000 2.310 96 A HA 0.789 5.109 4.320 0.000 0.000 0.299 96 A C 0.770 178.366 177.584 0.020 0.000 1.147 96 A CA -0.345 51.712 52.037 0.033 0.000 0.818 96 A CB 0.446 19.474 19.000 0.046 0.000 1.096 96 A HN 0.524 nan 8.150 nan 0.000 0.495 97 R N 0.914 121.421 120.500 0.012 0.000 2.640 97 R HA 0.116 4.456 4.340 0.000 0.000 0.270 97 R C 1.305 177.596 176.300 -0.015 0.000 1.024 97 R CA 0.374 56.474 56.100 -0.000 0.000 1.085 97 R CB 0.273 30.571 30.300 -0.003 0.000 0.963 97 R HN 0.694 nan 8.270 nan 0.000 0.426 98 V N -0.862 119.038 119.914 -0.024 0.000 2.913 98 V HA -0.163 3.957 4.120 0.000 0.000 0.260 98 V C 1.773 177.809 176.094 -0.097 0.000 1.098 98 V CA 1.832 64.104 62.300 -0.047 0.000 1.121 98 V CB -0.761 31.040 31.823 -0.036 0.000 0.714 98 V HN 0.962 nan 8.190 nan 0.000 0.487 99 T N -3.777 110.727 114.554 -0.084 0.000 3.129 99 T HA 0.069 4.419 4.350 0.000 0.000 0.251 99 T C 0.788 175.425 174.700 -0.105 0.000 1.117 99 T CA 0.482 62.514 62.100 -0.114 0.000 1.034 99 T CB -0.461 68.363 68.868 -0.073 0.000 0.968 99 T HN 0.408 nan 8.240 nan 0.000 0.526 100 D N 1.623 121.981 120.400 -0.070 0.000 2.652 100 D HA 0.202 4.842 4.640 0.000 0.000 0.247 100 D C 1.469 177.750 176.300 -0.031 0.000 1.232 100 D CA -0.207 53.773 54.000 -0.033 0.000 0.863 100 D CB -0.194 40.606 40.800 0.001 0.000 1.023 100 D HN 0.401 nan 8.370 nan 0.000 0.474 101 I N 0.234 120.747 120.570 -0.095 0.000 2.226 101 I HA -0.212 3.958 4.170 0.000 0.000 0.245 101 I C 2.085 178.237 176.117 0.058 0.000 1.100 101 I CA 1.075 62.314 61.300 -0.102 0.000 1.374 101 I CB -0.286 37.512 38.000 -0.336 0.000 1.057 101 I HN 0.109 nan 8.210 nan 0.000 0.413 102 E N 0.513 120.747 120.200 0.056 0.000 2.072 102 E HA -0.191 4.159 4.350 0.000 0.000 0.191 102 E C 2.271 178.958 176.600 0.144 0.000 0.985 102 E CA 0.840 57.303 56.400 0.105 0.000 0.801 102 E CB -0.255 29.481 29.700 0.059 0.000 0.750 102 E HN 0.447 nan 8.360 nan 0.000 0.452 103 R N 0.437 120.994 120.500 0.094 0.000 2.073 103 R HA -0.014 4.326 4.340 0.000 0.000 0.229 103 R C 2.524 178.871 176.300 0.079 0.000 1.120 103 R CA 0.664 56.815 56.100 0.084 0.000 0.967 103 R CB -0.162 30.173 30.300 0.059 0.000 0.862 103 R HN 0.082 nan 8.270 nan 0.000 0.436 104 I N -0.573 120.047 120.570 0.084 0.000 2.163 104 I HA -0.312 3.858 4.170 0.000 0.000 0.243 104 I C 2.124 178.272 176.117 0.053 0.000 1.085 104 I CA 1.504 62.845 61.300 0.068 0.000 1.347 104 I CB -0.374 37.674 38.000 0.079 0.000 1.044 104 I HN 0.353 nan 8.210 nan 0.000 0.408 105 W N 2.095 123.392 121.300 -0.006 0.000 2.333 105 W HA -0.293 4.367 4.660 0.000 0.000 0.316 105 W C 2.506 179.029 176.519 0.006 0.000 1.215 105 W CA 2.264 59.617 57.345 0.013 0.000 1.278 105 W CB -0.339 29.144 29.460 0.038 0.000 1.154 105 W HN 0.216 nan 8.180 nan 0.000 0.486 106 D N 0.022 120.647 120.400 0.374 0.000 2.133 106 D HA -0.214 4.426 4.640 0.000 0.000 0.192 106 D C 0.806 177.071 176.300 -0.059 0.000 1.001 106 D CA 1.406 55.557 54.000 0.252 0.000 0.844 106 D CB -0.329 40.595 40.800 0.206 0.000 0.944 106 D HN 0.291 nan 8.370 nan 0.000 0.447 110 N N 0.552 119.112 118.700 -0.232 0.000 2.381 110 N HA -0.059 4.681 4.740 0.000 0.000 0.182 110 N C 1.338 176.749 175.510 -0.166 0.000 1.025 110 N CA 1.684 54.627 53.050 -0.177 0.000 0.888 110 N CB 0.033 38.499 38.487 -0.035 0.000 0.965 110 N HN 0.344 nan 8.380 nan 0.000 0.438 111 S N -0.703 114.871 115.700 -0.210 0.000 2.478 111 S HA -0.021 4.449 4.470 0.000 0.000 0.222 111 S C 1.755 176.461 174.600 0.176 0.000 1.008 111 S CA 0.870 59.088 58.200 0.029 0.000 0.928 111 S CB 0.118 63.344 63.200 0.043 0.000 0.781 111 S HN 0.570 nan 8.310 nan 0.000 0.518 112 T N -0.354 114.087 114.554 -0.190 0.000 3.086 112 T HA 0.246 4.596 4.350 0.000 0.000 0.250 112 T C 1.441 175.801 174.700 -0.567 0.000 1.074 112 T CA -0.133 61.728 62.100 -0.397 0.000 0.988 112 T CB -0.165 68.306 68.868 -0.660 0.000 0.988 112 T HN 0.045 nan 8.240 nan 0.000 0.530 113 L N 2.313 123.319 121.223 -0.361 0.000 2.042 113 L HA -0.036 4.304 4.340 0.000 0.000 0.210 113 L C 2.245 179.013 176.870 -0.169 0.000 1.076 113 L CA 1.614 56.235 54.840 -0.365 0.000 0.749 113 L CB -1.240 40.646 42.059 -0.288 0.000 0.893 113 L HN 0.671 nan 8.230 nan 0.000 0.432 114 Y N -1.543 118.737 120.300 -0.033 0.000 2.403 114 Y HA -0.192 4.358 4.550 0.000 0.000 0.291 114 Y C 1.520 177.507 175.900 0.145 0.000 1.143 114 Y CA 1.139 59.274 58.100 0.058 0.000 1.257 114 Y CB -1.146 37.370 38.460 0.094 0.000 0.984 114 Y HN 0.399 nan 8.280 nan 0.000 0.550 115 Y N -1.337 118.621 120.300 -0.571 0.000 2.738 115 Y HA 0.798 5.348 4.550 0.000 0.000 0.249 115 Y C 0.885 176.623 175.900 -0.270 0.000 1.153 115 Y CA -0.569 57.292 58.100 -0.398 0.000 1.165 115 Y CB 0.166 38.325 38.460 -0.501 0.000 1.235 115 Y HN 0.054 nan 8.280 nan 0.000 0.559 116 G N 0.680 109.207 108.800 -0.455 0.000 3.069 116 G HA2 0.403 4.363 3.960 0.000 0.000 0.205 116 G HA3 0.403 4.363 3.960 0.000 0.000 0.205 116 G C 0.392 175.162 174.900 -0.216 0.000 1.771 116 G CA -0.127 44.710 45.100 -0.438 0.000 0.739 116 G HN 0.179 nan 8.290 nan 0.000 0.784 117 R N -1.441 118.946 120.500 -0.189 0.000 1.373 117 R HA -0.156 4.184 4.340 0.000 0.000 0.053 117 R C 0.254 176.627 176.300 0.122 0.000 0.951 117 R CA 2.201 58.310 56.100 0.016 0.000 1.972 117 R CB -1.268 29.029 30.300 -0.004 0.000 0.285 117 R HN 0.438 nan 8.270 nan 0.000 0.723 118 K N -0.139 120.285 120.400 0.040 0.000 2.399 118 K HA 0.596 4.916 4.320 0.000 0.000 0.260 118 K C 0.559 177.158 176.600 -0.002 0.000 1.049 118 K CA -0.056 56.262 56.287 0.052 0.000 0.890 118 K CB 1.658 34.181 32.500 0.038 0.000 1.430 118 K HN 0.383 nan 8.250 nan 0.000 0.459 119 G N 0.541 109.335 108.800 -0.010 0.000 2.509 119 G HA2 -0.310 3.650 3.960 0.000 0.000 0.259 119 G HA3 -0.310 3.650 3.960 0.000 0.000 0.259 119 G C 0.492 175.361 174.900 -0.052 0.000 1.169 119 G CA 0.312 45.378 45.100 -0.057 0.000 0.953 119 G HN 0.492 nan 8.290 nan 0.000 0.563 120 L N 0.734 121.924 121.223 -0.056 0.000 2.093 120 L HA 0.153 4.493 4.340 0.000 0.000 0.208 120 L C 3.089 179.945 176.870 -0.024 0.000 1.085 120 L CA 2.793 57.613 54.840 -0.034 0.000 0.755 120 L CB -0.651 41.397 42.059 -0.018 0.000 0.904 120 L HN 0.698 nan 8.230 nan 0.000 0.435 121 V N 0.028 119.898 119.914 -0.073 0.000 2.287 121 V HA -0.292 3.828 4.120 0.000 0.000 0.248 121 V C 2.478 178.523 176.094 -0.082 0.000 1.053 121 V CA 1.822 64.038 62.300 -0.140 0.000 1.027 121 V CB -0.566 31.044 31.823 -0.355 0.000 0.646 121 V HN 0.389 nan 8.190 nan 0.000 0.447 122 I N 0.573 121.129 120.570 -0.022 0.000 2.439 122 I HA -0.112 4.058 4.170 0.000 0.000 0.251 122 I C 2.164 178.350 176.117 0.116 0.000 1.139 122 I CA 1.161 62.503 61.300 0.071 0.000 1.438 122 I CB -1.633 36.457 38.000 0.149 0.000 1.085 122 I HN 0.375 nan 8.210 nan 0.000 0.427 123 N N 0.929 119.693 118.700 0.107 0.000 2.149 123 N HA -0.134 4.606 4.740 0.000 0.000 0.188 123 N C 1.837 177.419 175.510 0.122 0.000 1.019 123 N CA 1.688 54.839 53.050 0.169 0.000 0.857 123 N CB -0.633 37.931 38.487 0.128 0.000 0.997 123 N HN 0.325 nan 8.380 nan 0.000 0.426 124 T N 1.266 115.858 114.554 0.064 0.000 2.732 124 T HA 0.084 4.434 4.350 0.000 0.000 0.261 124 T C 2.077 176.795 174.700 0.031 0.000 1.040 124 T CA 0.551 62.678 62.100 0.044 0.000 1.145 124 T CB -0.233 68.649 68.868 0.023 0.000 0.866 124 T HN 0.135 nan 8.240 nan 0.000 0.427 125 I N 1.581 122.151 120.570 -0.000 0.000 2.151 125 I HA -0.236 3.934 4.170 0.000 0.000 0.243 125 I C 2.697 178.863 176.117 0.081 0.000 1.080 125 I CA 1.159 62.447 61.300 -0.020 0.000 1.339 125 I CB -0.499 37.422 38.000 -0.131 0.000 1.039 125 I HN 0.204 nan 8.210 nan 0.000 0.409 126 S N 0.801 116.578 115.700 0.129 0.000 2.374 126 S HA -0.177 4.293 4.470 0.000 0.000 0.227 126 S C 2.133 176.775 174.600 0.070 0.000 1.037 126 S CA 1.475 59.761 58.200 0.143 0.000 1.024 126 S CB -0.953 62.328 63.200 0.135 0.000 0.861 126 S HN 0.671 nan 8.310 nan 0.000 0.456 127 G N 1.060 109.887 108.800 0.046 0.000 2.422 127 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 127 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 127 G C 1.407 176.325 174.900 0.029 0.000 1.140 127 G CA 0.884 45.983 45.100 -0.001 0.000 0.775 127 G HN 0.443 nan 8.290 nan 0.000 0.545 128 V N 0.871 120.823 119.914 0.064 0.000 2.323 128 V HA -0.114 4.006 4.120 0.000 0.000 0.244 128 V C 2.397 178.564 176.094 0.122 0.000 1.041 128 V CA 2.131 64.478 62.300 0.079 0.000 1.025 128 V CB -0.353 31.503 31.823 0.056 0.000 0.656 128 V HN 0.412 nan 8.190 nan 0.000 0.451 129 D N -0.006 120.499 120.400 0.175 0.000 2.123 129 D HA -0.175 4.465 4.640 0.000 0.000 0.196 129 D C 2.084 178.611 176.300 0.377 0.000 0.992 129 D CA 1.341 55.521 54.000 0.300 0.000 0.833 129 D CB -0.112 40.938 40.800 0.418 0.000 0.954 129 D HN 0.339 nan 8.370 nan 0.000 0.455 130 L N -0.134 121.223 121.223 0.223 0.000 2.093 130 L HA -0.093 4.247 4.340 0.000 0.000 0.208 130 L C 2.488 179.482 176.870 0.207 0.000 1.085 130 L CA 1.047 55.982 54.840 0.157 0.000 0.755 130 L CB -0.397 41.487 42.059 -0.292 0.000 0.904 130 L HN 0.106 nan 8.230 nan 0.000 0.435 131 A N -0.290 122.601 122.820 0.118 0.000 1.969 131 A HA -0.157 4.163 4.320 0.000 0.000 0.218 131 A C 2.216 179.903 177.584 0.172 0.000 1.169 131 A CA 1.204 53.327 52.037 0.144 0.000 0.635 131 A CB -0.526 18.556 19.000 0.136 0.000 0.810 131 A HN 0.333 nan 8.150 nan 0.000 0.445 132 L N -2.470 118.841 121.223 0.147 0.000 2.046 132 L HA -0.189 4.151 4.340 0.000 0.000 0.208 132 L C 2.479 179.343 176.870 -0.009 0.000 1.077 132 L CA 1.393 56.257 54.840 0.039 0.000 0.747 132 L CB -0.344 41.694 42.059 -0.035 0.000 0.896 132 L HN 0.635 nan 8.230 nan 0.000 0.432 133 W N 0.031 121.423 121.300 0.153 0.000 2.381 133 W HA -0.219 4.441 4.660 0.000 0.000 0.301 133 W C 2.426 178.986 176.519 0.068 0.000 1.205 133 W CA 1.352 58.775 57.345 0.130 0.000 1.285 133 W CB -0.375 29.220 29.460 0.226 0.000 1.133 133 W HN 0.198 nan 8.180 nan 0.000 0.521 134 D N 0.193 120.853 120.400 0.433 0.000 2.116 134 D HA -0.230 4.410 4.640 0.000 0.000 0.193 134 D C 2.032 178.415 176.300 0.138 0.000 0.998 134 D CA 1.550 55.717 54.000 0.279 0.000 0.836 134 D CB -0.412 40.582 40.800 0.324 0.000 0.951 134 D HN -0.008 nan 8.370 nan 0.000 0.449 135 L N -0.093 121.207 121.223 0.128 0.000 2.046 135 L HA -0.064 4.276 4.340 0.000 0.000 0.208 135 L C 2.145 179.031 176.870 0.026 0.000 1.077 135 L CA 1.381 56.269 54.840 0.079 0.000 0.747 135 L CB -0.851 41.250 42.059 0.070 0.000 0.896 135 L HN 0.187 nan 8.230 nan 0.000 0.432 136 L N -0.144 121.068 121.223 -0.018 0.000 2.046 136 L HA -0.021 4.320 4.340 0.000 0.000 0.208 136 L C 2.359 179.214 176.870 -0.024 0.000 1.077 136 L CA 2.041 56.842 54.840 -0.064 0.000 0.747 136 L CB -1.466 40.476 42.059 -0.195 0.000 0.896 136 L HN 0.334 nan 8.230 nan 0.000 0.432 137 G N -1.086 107.711 108.800 -0.005 0.000 2.422 137 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 137 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 137 G C 1.757 176.645 174.900 -0.019 0.000 1.146 137 G CA 0.904 45.982 45.100 -0.036 0.000 0.769 137 G HN 0.374 nan 8.290 nan 0.000 0.547 138 K N -0.281 120.125 120.400 0.010 0.000 2.062 138 K HA 0.075 4.395 4.320 0.000 0.000 0.205 138 K C 2.612 179.226 176.600 0.023 0.000 1.051 138 K CA 0.687 56.992 56.287 0.030 0.000 0.941 138 K CB -0.215 32.324 32.500 0.064 0.000 0.719 138 K HN 0.163 nan 8.250 nan 0.000 0.440 139 V N 1.066 120.989 119.914 0.015 0.000 2.332 139 V HA -0.269 3.851 4.120 0.000 0.000 0.248 139 V C 2.051 178.145 176.094 0.001 0.000 1.055 139 V CA 1.809 64.114 62.300 0.007 0.000 1.038 139 V CB -0.360 31.462 31.823 -0.003 0.000 0.651 139 V HN 0.236 nan 8.190 nan 0.000 0.450 140 R N -0.809 119.687 120.500 -0.006 0.000 2.275 140 R HA 0.151 4.491 4.340 0.000 0.000 0.199 140 R C 0.752 177.048 176.300 -0.006 0.000 0.989 140 R CA 0.045 56.140 56.100 -0.008 0.000 1.016 140 R CB 0.038 30.331 30.300 -0.012 0.000 0.918 140 R HN 0.432 nan 8.270 nan 0.000 0.473 141 R N 0.636 121.133 120.500 -0.004 0.000 3.422 141 R HA -0.191 4.149 4.340 0.000 0.000 0.267 141 R C -1.065 175.227 176.300 -0.014 0.000 1.074 141 R CA 0.897 56.996 56.100 -0.002 0.000 0.718 141 R CB -2.006 28.297 30.300 0.006 0.000 1.157 141 R HN 0.355 nan 8.270 nan 0.000 0.440 142 E N 0.171 120.350 120.200 -0.034 0.000 2.292 142 E HA 0.327 4.677 4.350 0.000 0.000 0.272 142 E C -2.484 174.046 176.600 -0.116 0.000 0.881 142 E CA -2.376 53.986 56.400 -0.063 0.000 0.754 142 E CB 2.749 32.416 29.700 -0.055 0.000 1.201 142 E HN -0.122 nan 8.360 nan 0.000 0.425 143 P HA -0.032 nan 4.420 nan 0.000 0.269 143 P C 0.902 177.993 177.300 -0.349 0.000 1.215 143 P CA -0.074 62.878 63.100 -0.247 0.000 0.780 143 P CB 0.999 32.528 31.700 -0.286 0.000 0.898 144 V N 2.086 121.720 119.914 -0.468 0.000 2.407 144 V HA -0.281 3.839 4.120 0.000 0.000 0.248 144 V C 2.511 178.524 176.094 -0.136 0.000 1.055 144 V CA 2.675 64.723 62.300 -0.420 0.000 1.049 144 V CB -1.969 29.239 31.823 -1.026 0.000 0.662 144 V HN 0.752 nan 8.190 nan 0.000 0.455 145 H N 0.192 119.373 119.070 0.185 0.000 2.426 145 H HA -0.216 4.340 4.556 0.000 0.000 0.298 145 H C 2.014 177.329 175.328 -0.022 0.000 1.107 145 H CA 1.960 58.031 56.048 0.039 0.000 1.298 145 H CB -0.698 29.062 29.762 -0.002 0.000 1.377 145 H HN 0.467 nan 8.280 nan 0.000 0.519 146 Q N 0.232 119.949 119.800 -0.139 0.000 2.297 146 Q HA 0.042 4.382 4.340 0.000 0.000 0.204 146 Q C 1.994 177.985 176.000 -0.015 0.000 0.962 146 Q CA 1.071 56.854 55.803 -0.033 0.000 0.879 146 Q CB 0.120 28.809 28.738 -0.081 0.000 0.947 146 Q HN 0.570 nan 8.270 nan 0.000 0.462 147 L N -0.280 120.934 121.223 -0.015 0.000 2.418 147 L HA -0.006 4.334 4.340 0.000 0.000 0.218 147 L C 1.231 178.133 176.870 0.053 0.000 1.125 147 L CA 0.421 55.304 54.840 0.073 0.000 0.835 147 L CB 0.028 42.213 42.059 0.210 0.000 0.953 147 L HN 0.172 nan 8.230 nan 0.000 0.454 148 L N 0.531 121.724 121.223 -0.050 0.000 2.978 148 L HA 0.334 4.674 4.340 0.000 0.000 0.239 148 L C 1.071 177.866 176.870 -0.125 0.000 1.293 148 L CA 0.046 54.800 54.840 -0.144 0.000 1.085 148 L CB -0.116 41.767 42.059 -0.293 0.000 1.432 148 L HN 0.381 nan 8.230 nan 0.000 0.512 149 G N -0.452 108.313 108.800 -0.058 0.000 2.143 149 G HA2 -0.144 3.816 3.960 0.000 0.000 0.249 149 G HA3 -0.144 3.816 3.960 0.000 0.000 0.249 149 G C 0.633 175.508 174.900 -0.043 0.000 0.981 149 G CA 0.073 45.141 45.100 -0.054 0.000 0.665 149 G HN 0.912 nan 8.290 nan 0.000 0.528 150 G N -1.048 107.746 108.800 -0.011 0.000 2.755 150 G HA2 0.425 4.385 3.960 0.000 0.000 0.686 150 G HA3 0.425 4.385 3.960 0.000 0.000 0.686 150 G C 0.474 175.360 174.900 -0.024 0.000 1.427 150 G CA 0.779 45.897 45.100 0.031 0.000 0.873 150 G HN 2.221 nan 8.290 nan 0.000 0.580 151 A N -0.190 122.602 122.820 -0.046 0.000 2.520 151 A HA 0.584 4.904 4.320 0.000 0.000 0.235 151 A C 1.743 179.263 177.584 -0.107 0.000 1.065 151 A CA 1.085 53.037 52.037 -0.143 0.000 0.764 151 A CB 0.532 19.385 19.000 -0.245 0.000 1.002 151 A HN 2.381 nan 8.150 nan 0.000 0.502 152 V N -0.575 119.270 119.914 -0.115 0.000 3.528 152 V HA 0.364 4.484 4.120 0.000 0.000 0.294 152 V C 0.406 176.448 176.094 -0.087 0.000 1.404 152 V CA 0.361 62.607 62.300 -0.091 0.000 1.065 152 V CB -1.392 30.378 31.823 -0.088 0.000 0.904 152 V HN 0.975 nan 8.190 nan 0.000 0.435 153 R N -1.544 118.892 120.500 -0.106 0.000 2.799 153 R HA 0.599 4.939 4.340 0.000 0.000 0.270 153 R C -0.731 175.499 176.300 -0.118 0.000 1.010 153 R CA -0.581 55.460 56.100 -0.099 0.000 0.916 153 R CB 1.356 31.599 30.300 -0.095 0.000 1.228 153 R HN -0.058 nan 8.270 nan 0.000 0.469 154 D N 0.153 120.492 120.400 -0.100 0.000 2.305 154 D HA 0.004 4.644 4.640 0.000 0.000 0.206 154 D C -0.317 175.914 176.300 -0.116 0.000 0.974 154 D CA 1.114 55.053 54.000 -0.102 0.000 0.871 154 D CB 0.479 41.234 40.800 -0.076 0.000 0.947 154 D HN 0.602 nan 8.370 nan 0.000 0.516 155 E N -0.586 119.543 120.200 -0.118 0.000 2.413 155 E HA 0.466 4.816 4.350 0.000 0.000 0.277 155 E C -0.976 175.530 176.600 -0.158 0.000 0.958 155 E CA -0.843 55.479 56.400 -0.131 0.000 0.779 155 E CB 1.551 31.186 29.700 -0.108 0.000 1.278 155 E HN -0.165 nan 8.360 nan 0.000 0.456 156 L N 1.744 122.846 121.223 -0.203 0.000 2.312 156 L HA 0.315 4.655 4.340 0.000 0.000 0.281 156 L C -0.014 176.634 176.870 -0.370 0.000 1.070 156 L CA -0.803 53.829 54.840 -0.346 0.000 0.805 156 L CB 0.954 42.696 42.059 -0.528 0.000 1.174 156 L HN 0.583 nan 8.230 nan 0.000 0.434 157 Q N 1.917 121.512 119.800 -0.342 0.000 2.245 157 Q HA 0.660 5.000 4.340 0.000 0.000 0.256 157 Q C -1.485 174.342 176.000 -0.289 0.000 0.942 157 Q CA -0.578 55.093 55.803 -0.221 0.000 0.896 157 Q CB 1.833 30.522 28.738 -0.081 0.000 1.272 157 Q HN 0.326 nan 8.270 nan 0.000 0.442 158 F N 1.644 121.671 119.950 0.128 0.000 2.520 158 F HA 0.371 4.898 4.527 0.000 0.000 0.322 158 F C -0.491 175.551 175.800 0.405 0.000 1.103 158 F CA -1.097 57.063 58.000 0.266 0.000 0.926 158 F CB 1.304 40.481 39.000 0.295 0.000 1.154 158 F HN 0.595 nan 8.300 nan 0.000 0.453 159 Y N 1.217 121.818 120.300 0.502 0.000 2.316 159 Y HA 0.824 5.374 4.550 0.000 0.000 0.324 159 Y C -0.610 175.434 175.900 0.241 0.000 1.267 159 Y CA -1.552 56.746 58.100 0.330 0.000 1.311 159 Y CB 0.654 39.243 38.460 0.215 0.000 1.267 159 Y HN 0.658 nan 8.280 nan 0.000 0.516 160 A N 2.030 124.870 122.820 0.034 0.000 2.303 160 A HA 0.575 4.895 4.320 0.000 0.000 0.320 160 A C -0.679 176.870 177.584 -0.058 0.000 1.192 160 A CA -0.782 51.063 52.037 -0.319 0.000 0.821 160 A CB 0.387 18.807 19.000 -0.965 0.000 1.188 160 A HN 0.806 nan 8.150 nan 0.000 0.492 161 T N 1.830 116.348 114.554 -0.060 0.000 2.733 161 T HA 0.682 5.032 4.350 0.000 0.000 0.294 161 T C 0.455 174.997 174.700 -0.263 0.000 0.956 161 T CA 0.543 62.650 62.100 0.013 0.000 0.987 161 T CB 0.985 69.961 68.868 0.181 0.000 0.920 161 T HN 1.578 nan 8.240 nan 0.000 0.470 162 G N 1.014 109.494 108.800 -0.532 0.000 2.315 162 G HA2 0.480 4.440 3.960 0.000 0.000 0.294 162 G HA3 0.480 4.440 3.960 0.000 0.000 0.294 162 G C 0.171 174.583 174.900 -0.814 0.000 1.300 162 G CA -0.181 44.086 45.100 -1.389 0.000 0.843 162 G HN 0.605 nan 8.290 nan 0.000 0.527 163 A N -0.836 121.487 122.820 -0.829 0.000 2.218 163 A HA 0.401 4.721 4.320 0.000 0.000 0.209 163 A C 1.136 178.639 177.584 -0.136 0.000 1.168 163 A CA 0.839 52.740 52.037 -0.227 0.000 0.804 163 A CB -0.034 18.988 19.000 0.035 0.000 0.834 163 A HN 0.255 nan 8.150 nan 0.000 0.482 164 R N -0.072 120.303 120.500 -0.208 0.000 2.748 164 R HA 0.230 4.571 4.340 0.000 0.000 0.283 164 R C -2.473 173.779 176.300 -0.080 0.000 1.507 164 R CA -1.770 54.264 56.100 -0.109 0.000 1.666 164 R CB 0.555 30.798 30.300 -0.095 0.000 1.237 164 R HN 0.276 nan 8.270 nan 0.000 0.633 165 P HA -0.072 nan 4.420 nan 0.000 0.231 165 P C 0.586 177.887 177.300 0.002 0.000 1.168 165 P CA 0.652 63.786 63.100 0.058 0.000 0.779 165 P CB 0.386 32.168 31.700 0.136 0.000 0.844 166 D N 1.063 121.428 120.400 -0.057 0.000 2.123 166 D HA -0.187 4.453 4.640 0.000 0.000 0.196 166 D C 1.900 178.127 176.300 -0.122 0.000 0.992 166 D CA 1.206 55.132 54.000 -0.123 0.000 0.833 166 D CB -1.268 39.484 40.800 -0.080 0.000 0.954 166 D HN 0.229 nan 8.370 nan 0.000 0.455 167 L N -0.090 121.094 121.223 -0.064 0.000 2.240 167 L HA 0.153 4.493 4.340 0.000 0.000 0.211 167 L C 2.706 179.586 176.870 0.017 0.000 1.106 167 L CA 0.763 55.584 54.840 -0.032 0.000 0.793 167 L CB -0.351 41.699 42.059 -0.016 0.000 0.927 167 L HN 0.070 nan 8.230 nan 0.000 0.446 168 A N -0.469 122.375 122.820 0.041 0.000 1.968 168 A HA -0.203 4.117 4.320 0.000 0.000 0.217 168 A C 2.271 180.017 177.584 0.270 0.000 1.169 168 A CA 1.118 53.284 52.037 0.214 0.000 0.638 168 A CB -0.351 18.706 19.000 0.094 0.000 0.812 168 A HN 0.426 nan 8.150 nan 0.000 0.446 169 Q N 0.261 120.003 119.800 -0.096 0.000 2.084 169 Q HA -0.142 4.199 4.340 0.000 0.000 0.202 169 Q C 0.555 176.462 176.000 -0.155 0.000 0.978 169 Q CA 1.141 56.723 55.803 -0.367 0.000 0.844 169 Q CB -0.092 28.025 28.738 -1.035 0.000 0.898 169 Q HN 0.628 nan 8.270 nan 0.000 0.426 173 F N 1.607 121.603 119.950 0.076 0.000 2.496 173 F HA 0.315 4.842 4.527 0.000 0.000 0.344 173 F C 2.214 178.109 175.800 0.157 0.000 1.155 173 F CA -0.095 57.986 58.000 0.135 0.000 1.302 173 F CB 0.801 39.923 39.000 0.204 0.000 1.159 173 F HN 0.120 nan 8.300 nan 0.000 0.595 174 I N -0.672 119.993 120.570 0.158 0.000 2.761 174 I HA 0.277 4.447 4.170 0.000 0.000 0.261 174 I C 0.714 176.449 176.117 -0.636 0.000 1.198 174 I CA 0.789 61.914 61.300 -0.291 0.000 1.482 174 I CB -0.647 36.948 38.000 -0.674 0.000 1.100 174 I HN 0.475 nan 8.210 nan 0.000 0.445 175 G N 0.071 108.661 108.800 -0.350 0.000 2.677 175 G HA2 0.565 4.525 3.960 0.000 0.000 0.291 175 G HA3 0.565 4.525 3.960 0.000 0.000 0.291 175 G C -1.289 173.490 174.900 -0.202 0.000 1.435 175 G CA -0.233 44.477 45.100 -0.650 0.000 0.826 175 G HN 0.241 nan 8.290 nan 0.000 0.491 176 G N 0.243 108.879 108.800 -0.274 0.000 2.782 176 G HA2 0.540 4.501 3.960 0.000 0.000 0.289 176 G HA3 0.540 4.501 3.960 0.000 0.000 0.289 176 G C -0.347 174.498 174.900 -0.092 0.000 1.463 176 G CA -0.415 44.692 45.100 0.013 0.000 1.019 176 G HN 0.602 nan 8.290 nan 0.000 0.536 180 L N 2.361 123.589 121.223 0.008 0.000 2.416 180 L HA 0.219 4.559 4.340 0.000 0.000 0.272 180 L C 1.174 177.924 176.870 -0.199 0.000 1.161 180 L CA 0.693 55.417 54.840 -0.193 0.000 0.845 180 L CB 0.289 42.215 42.059 -0.222 0.000 1.119 180 L HN 0.500 nan 8.230 nan 0.000 0.464 181 H N 2.065 121.149 119.070 0.024 0.000 2.729 181 H HA 0.288 4.844 4.556 0.000 0.000 0.263 181 H C -0.528 174.642 175.328 -0.263 0.000 0.961 181 H CA -0.142 55.842 56.048 -0.108 0.000 1.217 181 H CB 0.404 30.025 29.762 -0.235 0.000 1.447 181 H HN 0.508 nan 8.280 nan 0.000 0.496 182 H N -0.086 119.126 119.070 0.236 0.000 2.529 182 H HA 0.418 4.974 4.556 0.000 0.000 0.348 182 H C 0.158 175.505 175.328 0.032 0.000 1.079 182 H CA -0.460 55.694 56.048 0.177 0.000 1.198 182 H CB 2.005 31.870 29.762 0.172 0.000 1.521 182 H HN 0.331 nan 8.280 nan 0.000 0.514 183 G N 1.529 110.344 108.800 0.025 0.000 2.642 183 G HA2 0.255 4.215 3.960 0.000 0.000 0.291 183 G HA3 0.255 4.215 3.960 0.000 0.000 0.291 183 G C -1.748 172.834 174.900 -0.529 0.000 1.345 183 G CA -1.609 43.330 45.100 -0.267 0.000 1.043 183 G HN 0.250 nan 8.290 nan 0.000 0.528 184 P HA -0.082 nan 4.420 nan 0.000 0.218 184 P C 2.081 179.253 177.300 -0.214 0.000 1.149 184 P CA 1.900 64.618 63.100 -0.636 0.000 0.817 184 P CB 0.152 31.605 31.700 -0.412 0.000 0.785 185 S N -0.803 114.801 115.700 -0.161 0.000 2.515 185 S HA -0.060 4.410 4.470 0.000 0.000 0.231 185 S C 1.494 176.083 174.600 -0.018 0.000 0.987 185 S CA 0.646 58.799 58.200 -0.078 0.000 0.936 185 S CB -0.920 62.224 63.200 -0.093 0.000 0.766 185 S HN 0.253 nan 8.310 nan 0.000 0.528 186 E N 1.402 121.604 120.200 0.004 0.000 2.489 186 E HA 0.346 4.697 4.350 0.000 0.000 0.193 186 E C 1.280 177.926 176.600 0.076 0.000 1.057 186 E CA 0.030 56.473 56.400 0.070 0.000 0.866 186 E CB -0.100 29.695 29.700 0.159 0.000 0.916 186 E HN 0.648 nan 8.360 nan 0.000 0.500 187 G N 2.043 110.894 108.800 0.085 0.000 2.562 187 G HA2 -0.323 3.638 3.960 0.000 0.000 0.250 187 G HA3 -0.323 3.638 3.960 0.000 0.000 0.250 187 G C 0.532 175.521 174.900 0.150 0.000 1.269 187 G CA 0.002 45.167 45.100 0.109 0.000 0.919 187 G HN 0.201 nan 8.290 nan 0.000 0.574 188 E N 0.076 120.330 120.200 0.090 0.000 2.152 188 E HA -0.030 4.321 4.350 0.000 0.000 0.192 188 E C 2.406 179.031 176.600 0.041 0.000 0.983 188 E CA 1.165 57.603 56.400 0.064 0.000 0.818 188 E CB -0.231 29.491 29.700 0.037 0.000 0.758 188 E HN 0.519 nan 8.360 nan 0.000 0.467 189 E N 0.489 120.704 120.200 0.024 0.000 2.077 189 E HA -0.113 4.237 4.350 0.000 0.000 0.193 189 E C 2.098 178.663 176.600 -0.059 0.000 0.989 189 E CA 1.195 57.587 56.400 -0.013 0.000 0.800 189 E CB -0.473 29.216 29.700 -0.017 0.000 0.746 189 E HN 0.338 nan 8.360 nan 0.000 0.452 190 G N 0.900 109.681 108.800 -0.032 0.000 2.422 190 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 190 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 190 G C 1.609 176.547 174.900 0.062 0.000 1.140 190 G CA 0.735 45.789 45.100 -0.077 0.000 0.775 190 G HN 0.256 nan 8.290 nan 0.000 0.545 191 L N 0.364 121.673 121.223 0.143 0.000 2.072 191 L HA 0.211 4.551 4.340 0.000 0.000 0.205 191 L C 2.630 179.529 176.870 0.048 0.000 1.079 191 L CA 1.791 56.695 54.840 0.107 0.000 0.752 191 L CB -0.502 41.547 42.059 -0.017 0.000 0.906 191 L HN 0.072 nan 8.230 nan 0.000 0.436 192 K N -0.357 120.057 120.400 0.024 0.000 2.074 192 K HA -0.252 4.068 4.320 0.000 0.000 0.209 192 K C 2.165 178.776 176.600 0.018 0.000 1.048 192 K CA 2.047 58.347 56.287 0.022 0.000 0.926 192 K CB -0.102 32.401 32.500 0.006 0.000 0.713 192 K HN 0.317 nan 8.250 nan 0.000 0.444 193 K N 0.347 120.723 120.400 -0.041 0.000 2.057 193 K HA -0.090 4.230 4.320 0.000 0.000 0.207 193 K C 1.842 178.512 176.600 0.116 0.000 1.049 193 K CA 1.319 57.577 56.287 -0.049 0.000 0.931 193 K CB -0.049 32.236 32.500 -0.358 0.000 0.714 193 K HN 0.120 nan 8.250 nan 0.000 0.440 194 N N 0.920 119.725 118.700 0.175 0.000 2.104 194 N HA -0.157 4.583 4.740 0.000 0.000 0.190 194 N C 1.767 177.441 175.510 0.272 0.000 1.024 194 N CA 1.192 54.386 53.050 0.241 0.000 0.853 194 N CB -0.160 38.399 38.487 0.120 0.000 1.008 194 N HN 0.161 nan 8.380 nan 0.000 0.424 195 L N 0.796 122.131 121.223 0.185 0.000 2.162 195 L HA -0.020 4.320 4.340 0.000 0.000 0.205 195 L C 2.171 179.062 176.870 0.035 0.000 1.086 195 L CA 0.664 55.614 54.840 0.183 0.000 0.778 195 L CB -0.324 41.859 42.059 0.207 0.000 0.928 195 L HN 0.071 nan 8.230 nan 0.000 0.446 196 E N 0.380 120.601 120.200 0.036 0.000 2.070 196 E HA -0.309 4.041 4.350 0.000 0.000 0.197 196 E C 2.087 178.671 176.600 -0.026 0.000 1.004 196 E CA 1.740 58.130 56.400 -0.017 0.000 0.805 196 E CB 0.002 29.712 29.700 0.016 0.000 0.744 196 E HN 0.367 nan 8.360 nan 0.000 0.451 197 E N -0.078 120.166 120.200 0.074 0.000 2.110 197 E HA -0.214 4.136 4.350 0.000 0.000 0.193 197 E C 2.057 178.681 176.600 0.039 0.000 0.988 197 E CA 0.800 57.266 56.400 0.110 0.000 0.804 197 E CB 0.002 29.855 29.700 0.255 0.000 0.745 197 E HN 0.124 nan 8.360 nan 0.000 0.458 198 L N 0.527 121.766 121.223 0.026 0.000 2.027 198 L HA -0.052 4.288 4.340 0.000 0.000 0.206 198 L C 2.199 178.885 176.870 -0.305 0.000 1.074 198 L CA 2.122 56.889 54.840 -0.121 0.000 0.745 198 L CB -0.695 41.341 42.059 -0.038 0.000 0.898 198 L HN 0.083 nan 8.230 nan 0.000 0.433 199 A N -0.992 121.477 122.820 -0.584 0.000 1.917 199 A HA -0.129 4.191 4.320 0.000 0.000 0.219 199 A C 1.551 178.962 177.584 -0.289 0.000 1.182 199 A CA 1.830 53.407 52.037 -0.766 0.000 0.633 199 A CB -1.442 17.077 19.000 -0.802 0.000 0.819 199 A HN 0.543 nan 8.150 nan 0.000 0.448 203 E N 0.455 120.650 120.200 -0.007 0.000 2.085 203 E HA -0.158 4.192 4.350 0.000 0.000 0.194 203 E C 1.452 178.045 176.600 -0.011 0.000 0.994 203 E CA 1.429 57.828 56.400 -0.001 0.000 0.801 203 E CB 0.047 29.739 29.700 -0.012 0.000 0.743 203 E HN 0.111 nan 8.360 nan 0.000 0.453 204 R N -0.090 120.395 120.500 -0.026 0.000 2.092 204 R HA -0.109 4.232 4.340 0.000 0.000 0.231 204 R C 2.332 178.592 176.300 -0.066 0.000 1.119 204 R CA 1.304 57.378 56.100 -0.044 0.000 0.970 204 R CB 0.054 30.323 30.300 -0.053 0.000 0.864 204 R HN 0.176 nan 8.270 nan 0.000 0.440 205 V N -3.384 116.497 119.914 -0.056 0.000 3.660 205 V HA 0.450 4.570 4.120 0.000 0.000 0.276 205 V C 0.873 176.954 176.094 -0.022 0.000 1.317 205 V CA 0.235 62.474 62.300 -0.102 0.000 1.097 205 V CB -0.295 31.449 31.823 -0.132 0.000 0.863 205 V HN 0.403 nan 8.190 nan 0.000 0.438 206 G N 1.764 110.573 108.800 0.014 0.000 2.750 206 G HA2 -0.190 3.770 3.960 0.000 0.000 0.228 206 G HA3 -0.190 3.770 3.960 0.000 0.000 0.228 206 G C -1.146 173.799 174.900 0.076 0.000 1.367 206 G CA 0.062 45.184 45.100 0.036 0.000 0.871 206 G HN 0.400 nan 8.290 nan 0.000 0.560 207 P HA 0.160 nan 4.420 nan 0.000 0.231 207 P C 0.522 177.878 177.300 0.094 0.000 1.168 207 P CA 1.556 64.701 63.100 0.075 0.000 0.779 207 P CB 0.268 32.000 31.700 0.053 0.000 0.844 208 D N -1.756 118.712 120.400 0.115 0.000 2.449 208 D HA 0.086 4.726 4.640 0.000 0.000 0.210 208 D C 0.230 176.638 176.300 0.181 0.000 1.094 208 D CA -0.242 53.834 54.000 0.127 0.000 0.846 208 D CB -0.085 40.768 40.800 0.089 0.000 1.003 208 D HN 0.102 nan 8.370 nan 0.000 0.504 209 F N 1.548 121.513 119.950 0.025 0.000 2.443 209 F HA 0.186 4.713 4.527 0.000 0.000 0.353 209 F C -0.228 175.634 175.800 0.104 0.000 1.101 209 F CA -0.959 57.039 58.000 -0.004 0.000 1.226 209 F CB 0.521 39.504 39.000 -0.029 0.000 1.140 209 F HN -0.184 nan 8.300 nan 0.000 0.557 210 W N 8.357 129.148 121.300 -0.848 0.000 2.368 210 W HA 0.370 5.030 4.660 0.000 0.000 0.316 210 W C -0.584 175.489 176.519 -0.743 0.000 1.375 210 W CA -0.776 56.132 57.345 -0.727 0.000 1.261 210 W CB -0.281 28.720 29.460 -0.766 0.000 1.298 210 W HN 0.372 nan 8.180 nan 0.000 0.539 214 D N 3.041 123.734 120.400 0.489 0.000 2.295 214 D HA 0.258 4.898 4.640 0.000 0.000 0.248 214 D C 0.139 176.666 176.300 0.379 0.000 1.154 214 D CA -0.049 54.222 54.000 0.451 0.000 0.857 214 D CB 1.559 42.637 40.800 0.463 0.000 1.117 214 D HN 0.642 nan 8.370 nan 0.000 0.468 215 C N 3.940 123.446 119.300 0.343 0.000 3.038 215 C HA 0.142 4.602 4.460 0.000 0.000 0.279 215 C C 0.595 175.787 174.990 0.336 0.000 1.276 215 C CA -0.860 58.312 59.018 0.258 0.000 1.697 215 C CB -1.860 25.992 27.740 0.187 0.000 2.032 215 C HN 0.867 nan 8.230 nan 0.000 0.636 219 L N 3.479 124.673 121.223 -0.048 0.000 2.365 219 L HA 0.771 5.111 4.340 0.000 0.000 0.267 219 L C 0.043 176.875 176.870 -0.063 0.000 1.033 219 L CA -0.202 54.604 54.840 -0.057 0.000 0.802 219 L CB 1.049 43.142 42.059 0.057 0.000 1.267 219 L HN 0.518 nan 8.230 nan 0.000 0.457 220 D N -0.990 119.393 120.400 -0.029 0.000 2.437 220 D HA 0.315 4.955 4.640 0.000 0.000 0.259 220 D C 0.958 177.264 176.300 0.010 0.000 1.118 220 D CA -0.646 53.340 54.000 -0.022 0.000 1.017 220 D CB 0.733 41.524 40.800 -0.014 0.000 1.120 220 D HN 0.275 nan 8.370 nan 0.000 0.541 221 L N 0.590 121.804 121.223 -0.015 0.000 2.042 221 L HA -0.148 4.192 4.340 0.000 0.000 0.210 221 L C 1.578 178.463 176.870 0.025 0.000 1.076 221 L CA 1.923 56.756 54.840 -0.011 0.000 0.749 221 L CB -1.068 40.983 42.059 -0.014 0.000 0.893 221 L HN 0.700 nan 8.230 nan 0.000 0.432 222 N N -1.647 117.077 118.700 0.041 0.000 2.171 222 N HA -0.275 4.465 4.740 0.000 0.000 0.184 222 N C 2.149 177.698 175.510 0.064 0.000 1.021 222 N CA 1.420 54.496 53.050 0.044 0.000 0.854 222 N CB -0.300 38.212 38.487 0.040 0.000 0.994 222 N HN 0.517 nan 8.380 nan 0.000 0.426 223 Y N 1.555 121.848 120.300 -0.011 0.000 2.128 223 Y HA -0.177 4.373 4.550 0.000 0.000 0.284 223 Y C 2.509 178.410 175.900 0.002 0.000 1.154 223 Y CA 2.156 60.254 58.100 -0.004 0.000 1.149 223 Y CB -0.491 37.964 38.460 -0.009 0.000 0.976 223 Y HN 0.180 nan 8.280 nan 0.000 0.505 224 A N -1.087 121.836 122.820 0.172 0.000 1.933 224 A HA -0.182 4.138 4.320 0.000 0.000 0.218 224 A C 2.207 179.814 177.584 0.039 0.000 1.175 224 A CA 2.164 54.262 52.037 0.102 0.000 0.628 224 A CB -1.259 17.788 19.000 0.079 0.000 0.814 224 A HN 0.504 nan 8.150 nan 0.000 0.444 225 T N -0.450 114.116 114.554 0.021 0.000 2.708 225 T HA -0.132 4.218 4.350 0.000 0.000 0.266 225 T C 2.078 176.767 174.700 -0.019 0.000 1.037 225 T CA 1.619 63.725 62.100 0.010 0.000 1.146 225 T CB -0.202 68.673 68.868 0.011 0.000 0.865 225 T HN 0.514 nan 8.240 nan 0.000 0.435 226 R N 0.069 120.527 120.500 -0.069 0.000 2.115 226 R HA 0.105 4.445 4.340 0.000 0.000 0.226 226 R C 2.363 178.582 176.300 -0.135 0.000 1.100 226 R CA 0.640 56.675 56.100 -0.109 0.000 0.980 226 R CB -0.365 29.840 30.300 -0.159 0.000 0.875 226 R HN 0.253 nan 8.270 nan 0.000 0.445 227 L N 0.586 121.699 121.223 -0.183 0.000 2.044 227 L HA 0.004 4.344 4.340 0.000 0.000 0.205 227 L C 2.252 179.142 176.870 0.033 0.000 1.075 227 L CA 1.788 56.560 54.840 -0.114 0.000 0.747 227 L CB -0.535 41.440 42.059 -0.141 0.000 0.903 227 L HN 0.068 nan 8.230 nan 0.000 0.435 228 A N -0.105 122.747 122.820 0.053 0.000 1.917 228 A HA -0.303 4.017 4.320 0.000 0.000 0.219 228 A C 2.519 180.139 177.584 0.059 0.000 1.182 228 A CA 2.119 54.209 52.037 0.089 0.000 0.633 228 A CB -0.717 18.336 19.000 0.088 0.000 0.819 228 A HN 0.538 nan 8.150 nan 0.000 0.448 229 R N -0.758 119.756 120.500 0.024 0.000 2.075 229 R HA -0.060 4.280 4.340 0.000 0.000 0.232 229 R C 2.146 178.447 176.300 0.002 0.000 1.126 229 R CA 1.562 57.666 56.100 0.007 0.000 0.963 229 R CB -0.624 29.672 30.300 -0.007 0.000 0.858 229 R HN 0.439 nan 8.270 nan 0.000 0.435 230 G N -0.857 107.951 108.800 0.013 0.000 2.511 230 G HA2 -0.100 3.860 3.960 0.000 0.000 0.217 230 G HA3 -0.100 3.860 3.960 0.000 0.000 0.217 230 G C 1.257 176.207 174.900 0.084 0.000 1.133 230 G CA 0.418 45.536 45.100 0.029 0.000 0.792 230 G HN 0.422 nan 8.290 nan 0.000 0.539 231 A N 0.692 123.590 122.820 0.130 0.000 2.206 231 A HA 0.153 4.473 4.320 0.000 0.000 0.211 231 A C 2.220 179.858 177.584 0.090 0.000 1.158 231 A CA 1.089 53.248 52.037 0.204 0.000 0.761 231 A CB -0.256 18.896 19.000 0.254 0.000 0.801 231 A HN 0.330 nan 8.150 nan 0.000 0.473 232 R N 0.381 120.884 120.500 0.005 0.000 2.127 232 R HA -0.019 4.321 4.340 0.000 0.000 0.217 232 R C 1.489 177.721 176.300 -0.114 0.000 1.074 232 R CA 1.413 57.494 56.100 -0.031 0.000 0.991 232 R CB -0.445 29.841 30.300 -0.023 0.000 0.895 232 R HN 0.586 nan 8.270 nan 0.000 0.450 233 E N 0.091 120.140 120.200 -0.253 0.000 2.171 233 E HA -0.201 4.149 4.350 0.000 0.000 0.197 233 E C 0.283 176.576 176.600 -0.511 0.000 0.997 233 E CA 1.394 57.507 56.400 -0.478 0.000 0.810 233 E CB -0.014 29.210 29.700 -0.793 0.000 0.738 233 E HN 0.493 nan 8.360 nan 0.000 0.467 234 Y N -1.204 119.104 120.300 0.013 0.000 2.607 234 Y HA 0.347 4.897 4.550 0.000 0.000 0.266 234 Y C 1.071 176.963 175.900 -0.013 0.000 1.178 234 Y CA 0.147 58.250 58.100 0.004 0.000 1.226 234 Y CB 0.889 39.354 38.460 0.008 0.000 1.144 234 Y HN 0.071 nan 8.280 nan 0.000 0.528 235 G N 0.952 109.783 108.800 0.050 0.000 2.198 235 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 235 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 235 G C -0.089 174.801 174.900 -0.017 0.000 1.042 235 G CA -0.050 45.059 45.100 0.015 0.000 0.791 235 G HN 0.363 nan 8.290 nan 0.000 0.502 236 L N -0.060 121.158 121.223 -0.009 0.000 2.499 236 L HA 0.395 4.735 4.340 0.000 0.000 0.273 236 L C 1.736 178.541 176.870 -0.108 0.000 1.195 236 L CA 1.152 55.949 54.840 -0.071 0.000 0.882 236 L CB 0.554 42.610 42.059 -0.006 0.000 1.133 236 L HN 0.259 nan 8.230 nan 0.000 0.483 237 K N 4.273 124.526 120.400 -0.245 0.000 2.044 237 K HA 0.001 4.321 4.320 0.000 0.000 0.204 237 K C -0.630 175.928 176.600 -0.070 0.000 1.049 237 K CA 1.069 57.176 56.287 -0.300 0.000 0.945 237 K CB 0.180 32.277 32.500 -0.671 0.000 0.724 237 K HN 0.739 nan 8.250 nan 0.000 0.440 238 W N -0.254 120.968 121.300 -0.129 0.000 3.213 238 W HA 0.427 5.087 4.660 0.000 0.000 0.318 238 W C -1.846 174.701 176.519 0.046 0.000 1.248 238 W CA -1.527 55.790 57.345 -0.047 0.000 1.187 238 W CB 0.132 29.552 29.460 -0.068 0.000 1.403 238 W HN -0.156 nan 8.180 nan 0.000 0.556 239 I N 2.918 123.765 120.570 0.462 0.000 2.336 239 I HA 0.421 4.591 4.170 0.000 0.000 0.292 239 I C -0.498 175.878 176.117 0.431 0.000 0.991 239 I CA -0.539 61.023 61.300 0.436 0.000 1.227 239 I CB 1.200 39.384 38.000 0.307 0.000 1.366 239 I HN 0.688 nan 8.210 nan 0.000 0.466 240 E N 7.098 127.580 120.200 0.470 0.000 2.183 240 E HA 0.234 4.584 4.350 0.000 0.000 0.271 240 E C -0.487 176.305 176.600 0.320 0.000 0.919 240 E CA -0.401 56.214 56.400 0.358 0.000 0.781 240 E CB 1.029 31.015 29.700 0.478 0.000 1.140 240 E HN 0.655 nan 8.360 nan 0.000 0.402 241 E N 2.048 122.413 120.200 0.275 0.000 2.360 241 E HA -0.293 4.057 4.350 0.000 0.000 0.238 241 E C 0.265 177.029 176.600 0.273 0.000 1.186 241 E CA 0.501 57.073 56.400 0.287 0.000 0.719 241 E CB -1.224 28.618 29.700 0.236 0.000 1.236 241 E HN 0.650 nan 8.360 nan 0.000 0.386 242 A N -0.245 122.741 122.820 0.277 0.000 2.014 242 A HA 0.086 4.407 4.320 0.000 0.000 0.218 242 A C 1.112 178.673 177.584 -0.038 0.000 1.163 242 A CA 0.763 52.870 52.037 0.117 0.000 0.652 242 A CB 0.311 19.370 19.000 0.098 0.000 0.808 242 A HN 0.247 nan 8.150 nan 0.000 0.449 243 L N -1.146 119.976 121.223 -0.168 0.000 2.323 243 L HA 0.417 4.757 4.340 0.000 0.000 0.265 243 L C -2.685 174.107 176.870 -0.131 0.000 1.012 243 L CA -2.616 52.030 54.840 -0.323 0.000 0.820 243 L CB 1.727 43.297 42.059 -0.816 0.000 1.334 243 L HN -0.137 nan 8.230 nan 0.000 0.427 244 P HA 0.042 nan 4.420 nan 0.000 0.267 244 P C -2.081 175.175 177.300 -0.073 0.000 1.200 244 P CA -0.821 62.202 63.100 -0.129 0.000 0.772 244 P CB 0.062 31.682 31.700 -0.134 0.000 0.855 245 P HA -0.112 nan 4.420 nan 0.000 0.229 245 P C 0.517 177.601 177.300 -0.360 0.000 1.160 245 P CA 1.240 64.249 63.100 -0.151 0.000 0.777 245 P CB 0.199 31.805 31.700 -0.158 0.000 0.814 246 D N -0.121 120.128 120.400 -0.252 0.000 2.312 246 D HA -0.082 4.558 4.640 0.000 0.000 0.211 246 D C 0.370 176.549 176.300 -0.203 0.000 0.964 246 D CA 0.900 54.757 54.000 -0.238 0.000 0.877 246 D CB -0.245 40.545 40.800 -0.018 0.000 0.924 246 D HN 0.140 nan 8.370 nan 0.000 0.515 247 D N -0.085 120.242 120.400 -0.122 0.000 2.713 247 D HA -0.013 4.627 4.640 0.000 0.000 0.229 247 D C 0.756 177.084 176.300 0.047 0.000 1.136 247 D CA -0.301 53.757 54.000 0.096 0.000 1.010 247 D CB -0.423 40.396 40.800 0.032 0.000 1.084 247 D HN 0.060 nan 8.370 nan 0.000 0.495 248 Y N 0.070 120.308 120.300 -0.103 0.000 2.207 248 Y HA -0.176 4.374 4.550 0.000 0.000 0.287 248 Y C 2.066 177.870 175.900 -0.160 0.000 1.156 248 Y CA 1.029 58.964 58.100 -0.276 0.000 1.182 248 Y CB -0.251 37.772 38.460 -0.730 0.000 0.979 248 Y HN 0.487 nan 8.280 nan 0.000 0.521 249 W N -0.722 120.702 121.300 0.206 0.000 2.409 249 W HA -0.031 4.629 4.660 0.000 0.000 0.299 249 W C 2.458 179.024 176.519 0.078 0.000 1.203 249 W CA 1.153 58.570 57.345 0.121 0.000 1.298 249 W CB -1.231 28.278 29.460 0.080 0.000 1.127 249 W HN 0.156 nan 8.180 nan 0.000 0.528 250 G N -0.577 108.399 108.800 0.293 0.000 2.408 250 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 250 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 250 G C 1.284 176.203 174.900 0.031 0.000 1.150 250 G CA 0.568 45.727 45.100 0.100 0.000 0.776 250 G HN 0.204 nan 8.290 nan 0.000 0.542 251 Y N 1.188 121.521 120.300 0.055 0.000 2.145 251 Y HA -0.077 4.473 4.550 0.000 0.000 0.286 251 Y C 3.223 179.144 175.900 0.035 0.000 1.145 251 Y CA 1.005 59.118 58.100 0.022 0.000 1.148 251 Y CB -0.064 38.382 38.460 -0.025 0.000 0.981 251 Y HN 0.273 nan 8.280 nan 0.000 0.507 252 A N -0.042 122.907 122.820 0.216 0.000 1.908 252 A HA -0.301 4.019 4.320 0.000 0.000 0.218 252 A C 2.025 179.680 177.584 0.118 0.000 1.181 252 A CA 2.103 54.224 52.037 0.139 0.000 0.627 252 A CB -0.773 18.297 19.000 0.116 0.000 0.818 252 A HN 0.548 nan 8.150 nan 0.000 0.445 253 E N -0.795 119.477 120.200 0.119 0.000 2.106 253 E HA -0.165 4.185 4.350 0.000 0.000 0.192 253 E C 1.838 178.482 176.600 0.073 0.000 0.984 253 E CA 1.141 57.595 56.400 0.089 0.000 0.806 253 E CB -0.198 29.553 29.700 0.084 0.000 0.750 253 E HN 0.449 nan 8.360 nan 0.000 0.458 254 L N 1.127 122.394 121.223 0.075 0.000 2.046 254 L HA -0.114 4.227 4.340 0.000 0.000 0.208 254 L C 2.374 179.297 176.870 0.088 0.000 1.077 254 L CA 1.850 56.731 54.840 0.068 0.000 0.747 254 L CB -0.477 41.612 42.059 0.050 0.000 0.896 254 L HN 0.026 nan 8.230 nan 0.000 0.432 255 R N -0.754 119.810 120.500 0.108 0.000 2.091 255 R HA -0.163 4.177 4.340 0.000 0.000 0.238 255 R C 2.470 178.811 176.300 0.067 0.000 1.136 255 R CA 1.596 57.750 56.100 0.090 0.000 0.959 255 R CB -0.181 30.171 30.300 0.087 0.000 0.856 255 R HN 0.337 nan 8.270 nan 0.000 0.437 256 R N -0.079 120.459 120.500 0.063 0.000 2.091 256 R HA -0.101 4.240 4.340 0.000 0.000 0.238 256 R C 1.959 178.286 176.300 0.044 0.000 1.136 256 R CA 2.034 58.165 56.100 0.051 0.000 0.959 256 R CB -0.394 29.936 30.300 0.051 0.000 0.856 256 R HN 0.493 nan 8.270 nan 0.000 0.437 257 N N 0.218 118.946 118.700 0.047 0.000 2.396 257 N HA -0.003 4.737 4.740 0.000 0.000 0.180 257 N C 0.229 175.762 175.510 0.038 0.000 1.028 257 N CA -0.108 52.965 53.050 0.038 0.000 0.893 257 N CB 0.130 38.638 38.487 0.036 0.000 0.967 257 N HN 0.146 nan 8.380 nan 0.000 0.440 258 A N 2.296 125.145 122.820 0.049 0.000 2.531 258 A HA 0.174 4.495 4.320 0.000 0.000 0.236 258 A C -2.070 175.538 177.584 0.040 0.000 1.062 258 A CA -0.832 51.237 52.037 0.053 0.000 0.760 258 A CB -0.177 18.864 19.000 0.069 0.000 0.995 258 A HN 0.030 nan 8.150 nan 0.000 0.501 259 P HA 0.108 nan 4.420 nan 0.000 0.264 259 P C -0.090 177.224 177.300 0.025 0.000 1.183 259 P CA 0.350 63.465 63.100 0.025 0.000 0.763 259 P CB 0.138 31.851 31.700 0.021 0.000 0.807 260 T N 2.679 117.243 114.554 0.017 0.000 2.831 260 T HA 0.391 4.741 4.350 0.000 0.000 0.291 260 T C 0.731 175.439 174.700 0.012 0.000 0.981 260 T CA 0.866 62.975 62.100 0.016 0.000 1.174 260 T CB -0.529 68.346 68.868 0.011 0.000 0.929 260 T HN 0.887 nan 8.240 nan 0.000 0.532 265 T N 0.461 114.969 114.554 -0.077 0.000 2.876 265 T HA 0.920 5.270 4.350 0.000 0.000 0.289 265 T C -0.640 173.970 174.700 -0.151 0.000 1.014 265 T CA -0.359 61.606 62.100 -0.225 0.000 0.986 265 T CB 2.402 70.940 68.868 -0.551 0.000 1.021 265 T HN 0.951 nan 8.240 nan 0.000 0.458 266 T N -0.369 114.050 114.554 -0.225 0.000 2.711 266 T HA 0.701 5.051 4.350 0.000 0.000 0.302 266 T C 0.513 175.129 174.700 -0.141 0.000 1.373 266 T CA 0.511 62.464 62.100 -0.244 0.000 1.000 266 T CB 0.973 69.411 68.868 -0.716 0.000 1.483 266 T HN 1.927 nan 8.240 nan 0.000 0.499 267 G N 0.759 109.493 108.800 -0.110 0.000 2.425 267 G HA2 -0.120 3.840 3.960 0.000 0.000 0.177 267 G HA3 -0.120 3.840 3.960 0.000 0.000 0.177 267 G C 0.673 175.642 174.900 0.115 0.000 0.999 267 G CA 0.867 45.971 45.100 0.006 0.000 0.723 267 G HN 0.744 nan 8.290 nan 0.000 0.491 268 E N -0.054 120.156 120.200 0.016 0.000 2.114 268 E HA -0.187 4.163 4.350 0.000 0.000 0.199 268 E C 1.094 177.648 176.600 -0.077 0.000 1.008 268 E CA 1.519 57.872 56.400 -0.078 0.000 0.810 268 E CB -0.081 29.473 29.700 -0.244 0.000 0.739 268 E HN 0.782 nan 8.360 nan 0.000 0.456 269 H N -0.952 118.172 119.070 0.090 0.000 2.490 269 H HA 0.291 4.847 4.556 0.000 0.000 0.285 269 H C -0.852 174.438 175.328 -0.064 0.000 1.127 269 H CA -0.439 55.596 56.048 -0.021 0.000 0.993 269 H CB 0.521 30.161 29.762 -0.203 0.000 1.653 269 H HN -0.053 nan 8.280 nan 0.000 0.557 270 E N 1.332 121.549 120.200 0.027 0.000 2.221 270 E HA 0.753 5.104 4.350 0.000 0.000 0.268 270 E C -1.008 175.659 176.600 0.112 0.000 0.933 270 E CA -1.101 55.224 56.400 -0.126 0.000 0.809 270 E CB 1.295 30.595 29.700 -0.666 0.000 1.190 270 E HN 0.325 nan 8.360 nan 0.000 0.406 271 A N 2.175 125.065 122.820 0.117 0.000 2.475 271 A HA 0.837 5.157 4.320 0.000 0.000 0.301 271 A C -0.498 177.259 177.584 0.288 0.000 1.059 271 A CA -0.002 52.191 52.037 0.261 0.000 0.710 271 A CB 0.723 19.855 19.000 0.219 0.000 1.288 271 A HN 1.397 nan 8.150 nan 0.000 0.408 272 T N -1.171 113.561 114.554 0.296 0.000 0.541 272 T HA -0.231 4.119 4.350 0.000 0.000 0.774 272 T C 0.868 175.629 174.700 0.101 0.000 0.992 272 T CA 1.117 63.326 62.100 0.183 0.000 4.077 272 T CB -0.676 68.388 68.868 0.326 0.000 2.303 272 T HN 1.935 nan 8.240 nan 0.000 0.398 273 R N 0.458 120.790 120.500 -0.279 0.000 2.115 273 R HA -0.032 4.308 4.340 0.000 0.000 0.226 273 R C 2.112 178.263 176.300 -0.248 0.000 1.100 273 R CA 1.535 57.410 56.100 -0.374 0.000 0.980 273 R CB -0.468 29.412 30.300 -0.700 0.000 0.875 273 R HN 0.804 nan 8.270 nan 0.000 0.445 274 W N 1.473 122.783 121.300 0.018 0.000 2.402 274 W HA 0.104 4.764 4.660 0.000 0.000 0.286 274 W C 2.322 178.811 176.519 -0.050 0.000 1.221 274 W CA 0.869 58.205 57.345 -0.014 0.000 1.257 274 W CB -0.834 28.627 29.460 0.001 0.000 1.120 274 W HN 0.338 nan 8.180 nan 0.000 0.551 275 G N 0.698 109.618 108.800 0.201 0.000 2.514 275 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 275 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 275 G C 1.318 176.137 174.900 -0.135 0.000 1.198 275 G CA 0.941 46.052 45.100 0.018 0.000 0.780 275 G HN 0.141 nan 8.290 nan 0.000 0.565 276 F N 0.822 120.746 119.950 -0.043 0.000 2.325 276 F HA 0.233 4.760 4.527 0.000 0.000 0.299 276 F C 1.938 177.639 175.800 -0.165 0.000 1.090 276 F CA 0.257 58.193 58.000 -0.106 0.000 1.392 276 F CB -0.039 38.877 39.000 -0.141 0.000 1.053 276 F HN -0.046 nan 8.300 nan 0.000 0.521 280 L N 0.768 121.905 121.223 -0.143 0.000 2.007 280 L HA -0.020 4.320 4.340 0.000 0.000 0.205 280 L C 1.204 178.026 176.870 -0.080 0.000 1.073 280 L CA 1.235 55.955 54.840 -0.201 0.000 0.744 280 L CB -0.227 41.476 42.059 -0.594 0.000 0.898 280 L HN 0.219 nan 8.230 nan 0.000 0.435 284 C N -0.295 119.013 119.300 0.013 0.000 2.500 284 C HA 0.398 4.858 4.460 0.000 0.000 0.273 284 C C 1.169 176.157 174.990 -0.003 0.000 1.428 284 C CA 0.039 59.075 59.018 0.030 0.000 1.766 284 C CB -1.223 26.502 27.740 -0.024 0.000 1.817 284 C HN 0.635 nan 8.230 nan 0.000 0.543 285 C N 0.728 120.013 119.300 -0.024 0.000 2.817 285 C HA 0.220 4.680 4.460 0.000 0.000 0.385 285 C C 0.557 175.519 174.990 -0.046 0.000 1.050 285 C CA -0.668 58.306 59.018 -0.073 0.000 1.245 285 C CB 0.389 28.062 27.740 -0.112 0.000 1.706 285 C HN 0.471 nan 8.230 nan 0.000 0.488 286 D N 1.833 122.200 120.400 -0.055 0.000 2.162 286 D HA 0.171 4.811 4.640 0.000 0.000 0.205 286 D C 0.215 176.459 176.300 -0.094 0.000 0.964 286 D CA 1.306 55.274 54.000 -0.053 0.000 0.847 286 D CB 0.493 41.272 40.800 -0.036 0.000 0.988 286 D HN 0.530 nan 8.370 nan 0.000 0.480 287 I N 1.850 122.321 120.570 -0.164 0.000 2.498 287 I HA 0.255 4.425 4.170 0.000 0.000 0.290 287 I C -0.108 175.903 176.117 -0.177 0.000 1.032 287 I CA -1.009 60.167 61.300 -0.207 0.000 1.073 287 I CB 2.524 40.305 38.000 -0.365 0.000 1.251 287 I HN -0.161 nan 8.210 nan 0.000 0.426 288 I N 2.922 123.425 120.570 -0.112 0.000 2.395 288 I HA 0.397 4.567 4.170 0.000 0.000 0.289 288 I C -0.477 175.603 176.117 -0.061 0.000 1.023 288 I CA -0.153 61.132 61.300 -0.025 0.000 1.350 288 I CB 0.763 38.815 38.000 0.087 0.000 1.409 288 I HN 0.644 nan 8.210 nan 0.000 0.507 289 Q N 6.214 126.020 119.800 0.010 0.000 2.851 289 Q HA 0.411 4.751 4.340 0.000 0.000 0.331 289 Q C -2.501 173.533 176.000 0.057 0.000 0.979 289 Q CA -1.803 54.004 55.803 0.008 0.000 0.955 289 Q CB 0.843 29.598 28.738 0.027 0.000 1.298 289 Q HN 0.540 nan 8.270 nan 0.000 0.432 290 P HA -0.031 nan 4.420 nan 0.000 0.272 290 P C -0.545 176.722 177.300 -0.054 0.000 1.223 290 P CA -0.201 62.902 63.100 0.005 0.000 0.784 290 P CB 0.800 32.294 31.700 -0.342 0.000 0.923 291 D N 1.190 121.557 120.400 -0.056 0.000 2.249 291 D HA 0.061 4.701 4.640 0.000 0.000 0.246 291 D C 1.230 177.412 176.300 -0.198 0.000 1.114 291 D CA -0.319 53.537 54.000 -0.239 0.000 0.854 291 D CB 1.345 41.704 40.800 -0.736 0.000 1.132 291 D HN -0.030 nan 8.370 nan 0.000 0.461 292 V N 3.753 123.524 119.914 -0.238 0.000 2.392 292 V HA -0.145 3.976 4.120 0.000 0.000 0.249 292 V C 2.314 178.319 176.094 -0.148 0.000 1.059 292 V CA 1.937 64.101 62.300 -0.226 0.000 1.051 292 V CB -0.730 30.949 31.823 -0.240 0.000 0.658 292 V HN 0.700 nan 8.190 nan 0.000 0.455 293 G N -1.965 106.709 108.800 -0.209 0.000 2.744 293 G HA2 -0.122 3.838 3.960 0.000 0.000 0.211 293 G HA3 -0.122 3.838 3.960 0.000 0.000 0.211 293 G C 1.046 176.060 174.900 0.191 0.000 1.143 293 G CA 0.297 45.331 45.100 -0.110 0.000 0.788 293 G HN 0.572 nan 8.290 nan 0.000 0.534 294 W N -0.869 120.444 121.300 0.023 0.000 2.968 294 W HA 0.192 4.852 4.660 0.000 0.000 0.253 294 W C 2.336 178.898 176.519 0.073 0.000 1.150 294 W CA -0.351 57.020 57.345 0.043 0.000 1.463 294 W CB -1.169 28.306 29.460 0.024 0.000 0.906 294 W HN 0.247 nan 8.180 nan 0.000 0.650 295 C N -0.141 119.319 119.300 0.267 0.000 2.539 295 C HA 0.586 5.046 4.460 0.000 0.000 0.268 295 C C 1.878 176.996 174.990 0.214 0.000 1.395 295 C CA 0.980 60.137 59.018 0.230 0.000 1.757 295 C CB -0.760 27.051 27.740 0.117 0.000 1.851 295 C HN 0.514 nan 8.230 nan 0.000 0.545 296 G N -0.852 108.087 108.800 0.231 0.000 2.425 296 G HA2 0.437 4.397 3.960 0.000 0.000 0.177 296 G HA3 0.437 4.397 3.960 0.000 0.000 0.177 296 G C 0.719 175.845 174.900 0.377 0.000 0.999 296 G CA 0.379 45.706 45.100 0.380 0.000 0.723 296 G HN 2.293 nan 8.290 nan 0.000 0.491 297 G N -1.664 107.224 108.800 0.146 0.000 2.592 297 G HA2 0.153 4.113 3.960 0.000 0.000 0.684 297 G HA3 0.153 4.113 3.960 0.000 0.000 0.684 297 G C 0.812 175.672 174.900 -0.067 0.000 1.291 297 G CA 0.075 45.231 45.100 0.093 0.000 0.891 297 G HN 1.175 nan 8.290 nan 0.000 0.544 298 V N 0.612 120.480 119.914 -0.076 0.000 2.282 298 V HA -0.223 3.897 4.120 0.000 0.000 0.249 298 V C 3.207 179.203 176.094 -0.163 0.000 1.057 298 V CA 3.453 65.611 62.300 -0.238 0.000 1.032 298 V CB -1.150 30.360 31.823 -0.521 0.000 0.645 298 V HN 1.016 nan 8.190 nan 0.000 0.447 299 T N -0.599 113.979 114.554 0.039 0.000 2.720 299 T HA -0.259 4.091 4.350 0.000 0.000 0.268 299 T C 1.900 176.389 174.700 -0.352 0.000 1.037 299 T CA 1.932 64.023 62.100 -0.015 0.000 1.144 299 T CB -0.216 68.664 68.868 0.019 0.000 0.864 299 T HN 0.517 nan 8.240 nan 0.000 0.444 300 E N 0.527 120.425 120.200 -0.503 0.000 2.158 300 E HA 0.033 4.383 4.350 0.000 0.000 0.191 300 E C 1.902 178.270 176.600 -0.386 0.000 0.982 300 E CA 0.250 56.299 56.400 -0.585 0.000 0.823 300 E CB -0.427 28.954 29.700 -0.531 0.000 0.766 300 E HN 0.245 nan 8.360 nan 0.000 0.468 301 L N 0.420 121.432 121.223 -0.352 0.000 2.131 301 L HA -0.078 4.262 4.340 0.000 0.000 0.210 301 L C 1.888 178.635 176.870 -0.205 0.000 1.092 301 L CA 1.393 55.959 54.840 -0.456 0.000 0.759 301 L CB -0.537 41.022 42.059 -0.833 0.000 0.903 301 L HN 0.268 nan 8.230 nan 0.000 0.435 302 L N -0.561 120.657 121.223 -0.010 0.000 1.978 302 L HA -0.344 3.996 4.340 0.000 0.000 0.218 302 L C 2.619 179.442 176.870 -0.079 0.000 1.075 302 L CA 2.028 56.907 54.840 0.065 0.000 0.767 302 L CB -0.682 41.367 42.059 -0.016 0.000 0.890 302 L HN 0.287 nan 8.230 nan 0.000 0.434 303 K N -0.266 120.015 120.400 -0.198 0.000 2.148 303 K HA -0.111 4.209 4.320 0.000 0.000 0.204 303 K C 2.021 178.476 176.600 -0.241 0.000 1.050 303 K CA 1.140 57.284 56.287 -0.238 0.000 0.942 303 K CB -0.145 32.147 32.500 -0.347 0.000 0.724 303 K HN 0.306 nan 8.250 nan 0.000 0.446 304 I N 0.616 121.017 120.570 -0.282 0.000 2.252 304 I HA -0.263 3.907 4.170 0.000 0.000 0.245 304 I C 2.592 178.560 176.117 -0.248 0.000 1.102 304 I CA 0.958 62.066 61.300 -0.320 0.000 1.385 304 I CB -0.199 37.486 38.000 -0.524 0.000 1.064 304 I HN 0.083 nan 8.210 nan 0.000 0.414 305 S N 0.172 115.771 115.700 -0.169 0.000 2.382 305 S HA -0.137 4.333 4.470 0.000 0.000 0.228 305 S C 2.139 176.696 174.600 -0.072 0.000 1.027 305 S CA 1.377 59.531 58.200 -0.076 0.000 0.991 305 S CB -0.161 63.093 63.200 0.089 0.000 0.823 305 S HN 0.491 nan 8.310 nan 0.000 0.469 306 A N 0.663 123.435 122.820 -0.079 0.000 1.968 306 A HA 0.094 4.414 4.320 0.000 0.000 0.217 306 A C 2.029 179.585 177.584 -0.047 0.000 1.169 306 A CA 1.128 53.125 52.037 -0.067 0.000 0.638 306 A CB -0.581 18.373 19.000 -0.077 0.000 0.812 306 A HN 0.517 nan 8.150 nan 0.000 0.446 307 L N -0.397 120.785 121.223 -0.068 0.000 2.093 307 L HA 0.034 4.374 4.340 0.000 0.000 0.208 307 L C 2.601 179.489 176.870 0.031 0.000 1.085 307 L CA 1.917 56.743 54.840 -0.023 0.000 0.755 307 L CB -0.555 41.443 42.059 -0.102 0.000 0.904 307 L HN 0.314 nan 8.230 nan 0.000 0.435 308 A N -1.047 121.745 122.820 -0.048 0.000 1.969 308 A HA -0.172 4.148 4.320 0.000 0.000 0.218 308 A C 1.955 179.552 177.584 0.022 0.000 1.169 308 A CA 1.560 53.579 52.037 -0.029 0.000 0.635 308 A CB -0.678 18.270 19.000 -0.086 0.000 0.810 308 A HN 0.473 nan 8.150 nan 0.000 0.445 309 D N 0.409 120.807 120.400 -0.003 0.000 2.104 309 D HA -0.128 4.512 4.640 0.000 0.000 0.194 309 D C 2.231 178.537 176.300 0.011 0.000 0.994 309 D CA 1.729 55.725 54.000 -0.007 0.000 0.830 309 D CB -0.454 40.328 40.800 -0.029 0.000 0.959 309 D HN 0.411 nan 8.370 nan 0.000 0.452 310 A N 0.113 122.954 122.820 0.035 0.000 1.972 310 A HA -0.194 4.126 4.320 0.000 0.000 0.219 310 A C 1.537 179.095 177.584 -0.043 0.000 1.169 310 A CA 1.486 53.526 52.037 0.006 0.000 0.635 310 A CB -0.738 18.276 19.000 0.023 0.000 0.810 310 A HN 0.296 nan 8.150 nan 0.000 0.446 311 H N -0.177 118.872 119.070 -0.036 0.000 2.539 311 H HA 0.153 4.709 4.556 0.000 0.000 0.269 311 H C 0.249 175.560 175.328 -0.028 0.000 0.980 311 H CA 0.281 56.311 56.048 -0.029 0.000 1.152 311 H CB -0.036 29.709 29.762 -0.028 0.000 1.407 311 H HN 0.488 nan 8.280 nan 0.000 0.564 312 N N -0.148 118.581 118.700 0.050 0.000 2.696 312 N HA -0.193 4.547 4.740 0.000 0.000 0.249 312 N C -0.258 175.263 175.510 0.018 0.000 1.090 312 N CA 0.739 53.800 53.050 0.018 0.000 0.716 312 N CB -1.058 37.429 38.487 0.000 0.000 1.020 312 N HN 0.420 nan 8.380 nan 0.000 0.548 313 A N 0.345 123.180 122.820 0.024 0.000 2.310 313 A HA 0.621 4.942 4.320 0.000 0.000 0.299 313 A C 0.714 178.272 177.584 -0.043 0.000 1.147 313 A CA -0.527 51.506 52.037 -0.007 0.000 0.818 313 A CB 0.763 19.759 19.000 -0.007 0.000 1.096 313 A HN 0.272 nan 8.150 nan 0.000 0.495 314 L N 2.068 123.251 121.223 -0.065 0.000 2.416 314 L HA 0.266 4.606 4.340 0.000 0.000 0.272 314 L C -0.529 176.259 176.870 -0.138 0.000 1.161 314 L CA -0.376 54.398 54.840 -0.109 0.000 0.845 314 L CB 0.902 42.884 42.059 -0.129 0.000 1.119 314 L HN 0.411 nan 8.230 nan 0.000 0.464 315 V N 4.580 124.408 119.914 -0.144 0.000 2.347 315 V HA 0.254 4.374 4.120 0.000 0.000 0.280 315 V C 0.093 176.092 176.094 -0.159 0.000 1.021 315 V CA -0.523 61.690 62.300 -0.145 0.000 0.847 315 V CB 1.721 33.475 31.823 -0.115 0.000 0.990 315 V HN 0.454 nan 8.190 nan 0.000 0.444 316 V N 7.449 127.272 119.914 -0.152 0.000 2.266 316 V HA 0.298 4.419 4.120 0.000 0.000 0.266 316 V C -2.323 173.781 176.094 0.017 0.000 1.036 316 V CA -1.719 60.528 62.300 -0.088 0.000 0.828 316 V CB 1.135 32.903 31.823 -0.090 0.000 1.081 316 V HN 0.712 nan 8.190 nan 0.000 0.449 317 P HA -0.018 nan 4.420 nan 0.000 0.267 317 P C 0.257 177.612 177.300 0.092 0.000 1.201 317 P CA 0.106 63.206 63.100 0.000 0.000 0.775 317 P CB 0.294 31.956 31.700 -0.065 0.000 0.854 318 H N 1.491 120.542 119.070 -0.032 0.000 3.064 318 H HA -0.004 4.552 4.556 0.000 0.000 0.329 318 H C 0.715 176.028 175.328 -0.024 0.000 1.020 318 H CA 0.225 56.259 56.048 -0.023 0.000 1.402 318 H CB 0.326 29.990 29.762 -0.163 0.000 1.379 318 H HN 0.532 nan 8.280 nan 0.000 0.594 319 G N 3.590 112.151 108.800 -0.399 0.000 2.272 319 G HA2 0.025 3.985 3.960 0.000 0.000 0.274 319 G HA3 0.025 3.985 3.960 0.000 0.000 0.274 319 G C -0.027 174.679 174.900 -0.324 0.000 1.136 319 G CA -0.151 44.789 45.100 -0.267 0.000 1.098 319 G HN 0.557 nan 8.290 nan 0.000 0.425 320 S N 1.978 117.534 115.700 -0.241 0.000 2.668 320 S HA 0.403 4.873 4.470 0.000 0.000 0.244 320 S C 0.966 175.255 174.600 -0.520 0.000 1.140 320 S CA 0.258 58.347 58.200 -0.185 0.000 1.134 320 S CB 0.130 63.298 63.200 -0.054 0.000 0.954 320 S HN 1.089 nan 8.310 nan 0.000 0.490 321 S N 1.493 116.721 115.700 -0.788 0.000 4.046 321 S HA -0.291 4.179 4.470 0.000 0.000 0.572 321 S C 1.670 175.352 174.600 -1.530 0.000 2.022 321 S CA 2.183 59.700 58.200 -1.140 0.000 4.201 321 S CB -1.366 61.073 63.200 -1.268 0.000 0.438 321 S HN 1.094 nan 8.310 nan 0.000 0.618 322 V N -0.210 119.096 119.914 -1.013 0.000 2.720 322 V HA -0.028 4.092 4.120 0.000 0.000 0.256 322 V C 1.934 177.873 176.094 -0.259 0.000 1.082 322 V CA 2.433 64.456 62.300 -0.463 0.000 1.101 322 V CB -1.521 30.151 31.823 -0.251 0.000 0.693 322 V HN 0.717 nan 8.190 nan 0.000 0.479 323 Y N 2.569 122.657 120.300 -0.353 0.000 2.314 323 Y HA -0.031 4.519 4.550 0.000 0.000 0.293 323 Y C 3.002 178.854 175.900 -0.079 0.000 1.129 323 Y CA 1.094 58.970 58.100 -0.374 0.000 1.201 323 Y CB -0.949 37.205 38.460 -0.509 0.000 0.999 323 Y HN 0.472 nan 8.280 nan 0.000 0.541 324 S N -0.994 114.671 115.700 -0.059 0.000 2.362 324 S HA -0.163 4.308 4.470 0.000 0.000 0.221 324 S C 1.731 176.468 174.600 0.228 0.000 1.032 324 S CA 0.947 59.172 58.200 0.041 0.000 0.973 324 S CB -1.103 62.085 63.200 -0.020 0.000 0.849 324 S HN 0.319 nan 8.310 nan 0.000 0.465 325 Y N 2.174 122.597 120.300 0.205 0.000 2.165 325 Y HA -0.077 4.473 4.550 0.000 0.000 0.286 325 Y C 2.861 178.831 175.900 0.117 0.000 1.155 325 Y CA 0.890 59.085 58.100 0.159 0.000 1.164 325 Y CB -1.463 37.074 38.460 0.127 0.000 0.978 325 Y HN 0.435 nan 8.280 nan 0.000 0.513 326 H N -1.966 117.321 119.070 0.362 0.000 2.389 326 H HA -0.159 4.397 4.556 0.000 0.000 0.299 326 H C 2.157 177.598 175.328 0.188 0.000 1.081 326 H CA 1.675 57.889 56.048 0.277 0.000 1.345 326 H CB -0.528 29.369 29.762 0.224 0.000 1.393 326 H HN 0.354 nan 8.280 nan 0.000 0.520 327 F N 1.296 121.365 119.950 0.198 0.000 2.084 327 F HA -0.190 4.337 4.527 0.000 0.000 0.296 327 F C 2.602 178.403 175.800 0.002 0.000 1.111 327 F CA 1.463 59.489 58.000 0.043 0.000 1.224 327 F CB -0.354 38.647 39.000 0.001 0.000 0.991 327 F HN -0.044 nan 8.300 nan 0.000 0.471 328 V N -0.914 119.133 119.914 0.222 0.000 2.667 328 V HA -0.015 4.105 4.120 0.000 0.000 0.252 328 V C 2.257 178.322 176.094 -0.048 0.000 1.065 328 V CA 1.307 63.663 62.300 0.094 0.000 1.083 328 V CB -1.688 30.207 31.823 0.119 0.000 0.692 328 V HN 0.338 nan 8.190 nan 0.000 0.468 329 A N 1.915 124.700 122.820 -0.059 0.000 1.978 329 A HA -0.200 4.120 4.320 0.000 0.000 0.220 329 A C 2.449 179.936 177.584 -0.162 0.000 1.170 329 A CA 2.753 54.707 52.037 -0.139 0.000 0.636 329 A CB -1.245 17.632 19.000 -0.205 0.000 0.810 329 A HN 0.867 nan 8.150 nan 0.000 0.448 330 T N -3.225 111.215 114.554 -0.191 0.000 3.100 330 T HA 0.152 4.502 4.350 0.000 0.000 0.253 330 T C 0.702 175.259 174.700 -0.239 0.000 1.118 330 T CA -0.210 61.758 62.100 -0.221 0.000 1.058 330 T CB -0.034 68.660 68.868 -0.291 0.000 0.953 330 T HN 0.208 nan 8.240 nan 0.000 0.515 331 R N 2.036 122.398 120.500 -0.230 0.000 2.255 331 R HA 0.371 4.711 4.340 0.000 0.000 0.326 331 R C 0.979 177.204 176.300 -0.124 0.000 0.986 331 R CA -0.560 55.427 56.100 -0.189 0.000 0.847 331 R CB 1.085 31.285 30.300 -0.167 0.000 1.111 331 R HN 0.251 nan 8.270 nan 0.000 0.452 332 Q N 1.614 121.351 119.800 -0.105 0.000 2.234 332 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 332 Q C 0.954 176.912 176.000 -0.069 0.000 0.980 332 Q CA 1.734 57.492 55.803 -0.075 0.000 0.869 332 Q CB 0.025 28.726 28.738 -0.062 0.000 0.912 332 Q HN 0.596 nan 8.270 nan 0.000 0.436 333 N N -0.370 118.283 118.700 -0.078 0.000 2.461 333 N HA -0.061 4.679 4.740 0.000 0.000 0.188 333 N C -0.455 174.985 175.510 -0.118 0.000 1.134 333 N CA 0.096 53.098 53.050 -0.080 0.000 0.878 333 N CB 0.213 38.658 38.487 -0.070 0.000 0.972 333 N HN -0.125 nan 8.380 nan 0.000 0.456 334 S N 0.186 115.812 115.700 -0.123 0.000 2.269 334 S HA 0.338 4.808 4.470 0.000 0.000 0.194 334 S C -2.145 172.351 174.600 -0.173 0.000 1.547 334 S CA -1.062 57.030 58.200 -0.181 0.000 1.186 334 S CB 1.740 64.873 63.200 -0.111 0.000 1.069 334 S HN 0.118 nan 8.310 nan 0.000 0.473 335 P HA 0.130 nan 4.420 nan 0.000 0.231 335 P C -0.058 177.317 177.300 0.124 0.000 1.168 335 P CA 0.502 63.600 63.100 -0.002 0.000 0.779 335 P CB -0.183 31.600 31.700 0.139 0.000 0.844 336 F N -1.713 118.305 119.950 0.113 0.000 2.664 336 F HA 0.859 5.386 4.527 0.000 0.000 0.317 336 F C -1.242 174.643 175.800 0.141 0.000 1.108 336 F CA -1.881 56.192 58.000 0.123 0.000 0.957 336 F CB 0.809 40.012 39.000 0.339 0.000 1.365 336 F HN -0.141 nan 8.300 nan 0.000 0.475 337 A N 0.339 123.322 122.820 0.272 0.000 2.539 337 A HA 0.602 4.922 4.320 0.000 0.000 0.296 337 A C -1.523 176.188 177.584 0.211 0.000 1.073 337 A CA -0.770 51.351 52.037 0.139 0.000 0.700 337 A CB 1.690 20.590 19.000 -0.168 0.000 1.296 337 A HN 0.916 nan 8.150 nan 0.000 0.405 338 E N 0.625 120.903 120.200 0.130 0.000 2.259 338 E HA 0.478 4.828 4.350 0.000 0.000 0.281 338 E C -1.694 175.045 176.600 0.232 0.000 1.027 338 E CA -0.215 56.026 56.400 -0.265 0.000 0.838 338 E CB 0.649 30.273 29.700 -0.127 0.000 1.066 338 E HN 0.454 nan 8.360 nan 0.000 0.401 339 F N 4.938 124.844 119.950 -0.074 0.000 2.482 339 F HA 0.383 4.910 4.527 0.000 0.000 0.331 339 F C -1.199 174.538 175.800 -0.106 0.000 1.115 339 F CA -0.819 57.134 58.000 -0.077 0.000 0.955 339 F CB 0.889 39.787 39.000 -0.170 0.000 1.136 339 F HN 0.435 nan 8.300 nan 0.000 0.452 344 P HA -0.130 nan 4.420 nan 0.000 0.217 344 P C 0.919 178.238 177.300 0.032 0.000 1.148 344 P CA 1.560 64.314 63.100 -0.578 0.000 0.828 344 P CB 0.216 31.669 31.700 -0.413 0.000 0.783 345 K N -1.475 118.961 120.400 0.061 0.000 2.374 345 K HA 0.411 4.732 4.320 0.000 0.000 0.196 345 K C 0.731 177.369 176.600 0.065 0.000 1.023 345 K CA 0.443 56.783 56.287 0.090 0.000 1.103 345 K CB -0.252 32.272 32.500 0.040 0.000 0.848 345 K HN -0.092 nan 8.250 nan 0.000 0.528 346 A N 2.179 125.048 122.820 0.083 0.000 2.704 346 A HA -0.226 4.094 4.320 0.000 0.000 0.299 346 A C 0.588 178.161 177.584 -0.018 0.000 1.507 346 A CA 1.424 53.440 52.037 -0.035 0.000 0.776 346 A CB -1.928 16.870 19.000 -0.336 0.000 1.027 346 A HN 0.594 nan 8.150 nan 0.000 0.475 347 D N -1.485 118.930 120.400 0.025 0.000 2.441 347 D HA 0.196 4.836 4.640 0.000 0.000 0.210 347 D C 0.529 176.855 176.300 0.044 0.000 1.102 347 D CA 0.976 54.991 54.000 0.024 0.000 0.840 347 D CB -0.098 40.713 40.800 0.018 0.000 0.990 347 D HN 1.014 nan 8.370 nan 0.000 0.505 348 Q N -0.621 119.219 119.800 0.066 0.000 2.435 348 Q HA 0.516 4.856 4.340 0.000 0.000 0.282 348 Q C -1.387 174.694 176.000 0.134 0.000 1.020 348 Q CA -1.150 54.703 55.803 0.083 0.000 0.820 348 Q CB 1.933 30.702 28.738 0.052 0.000 1.436 348 Q HN -0.168 nan 8.270 nan 0.000 0.395 349 V N 2.012 122.022 119.914 0.159 0.000 2.479 349 V HA 0.277 4.397 4.120 0.000 0.000 0.281 349 V C -0.236 175.958 176.094 0.166 0.000 1.031 349 V CA -0.109 62.329 62.300 0.230 0.000 1.038 349 V CB 0.783 32.702 31.823 0.159 0.000 0.981 349 V HN 0.583 nan 8.190 nan 0.000 0.478 350 V N 7.202 127.259 119.914 0.237 0.000 2.823 350 V HA 0.487 4.607 4.120 0.000 0.000 0.312 350 V C -1.880 174.359 176.094 0.241 0.000 1.072 350 V CA -1.605 60.776 62.300 0.136 0.000 0.937 350 V CB 2.165 34.035 31.823 0.078 0.000 1.013 350 V HN 0.725 nan 8.190 nan 0.000 0.430 354 H N 3.207 122.427 119.070 0.251 0.000 2.732 354 H HA 0.426 4.982 4.556 0.000 0.000 0.351 354 H C -1.499 173.903 175.328 0.124 0.000 1.090 354 H CA -0.698 55.450 56.048 0.166 0.000 1.431 354 H CB 1.220 31.068 29.762 0.144 0.000 1.447 354 H HN -0.093 nan 8.280 nan 0.000 0.582 355 P HA 0.000 nan 4.420 nan 0.000 0.258 355 P C 0.295 177.502 177.300 -0.155 0.000 1.416 355 P CA 0.031 62.806 63.100 -0.541 0.000 0.927 355 P CB 0.200 31.546 31.700 -0.590 0.000 1.444 356 Q N -0.691 119.105 119.800 -0.007 0.000 2.472 356 Q HA 0.041 4.381 4.340 0.000 0.000 0.208 356 Q C -0.221 175.848 176.000 0.115 0.000 0.958 356 Q CA 0.459 56.286 55.803 0.041 0.000 0.932 356 Q CB -0.012 28.756 28.738 0.051 0.000 1.007 356 Q HN 0.202 nan 8.270 nan 0.000 0.508 357 L N 1.505 122.832 121.223 0.172 0.000 2.409 357 L HA 0.467 4.807 4.340 0.000 0.000 0.272 357 L C -1.219 175.765 176.870 0.190 0.000 0.980 357 L CA -0.638 54.350 54.840 0.246 0.000 0.826 357 L CB 2.218 44.490 42.059 0.355 0.000 1.268 357 L HN 0.097 nan 8.230 nan 0.000 0.407 358 L N 3.685 125.011 121.223 0.172 0.000 2.325 358 L HA 0.639 4.979 4.340 0.000 0.000 0.278 358 L C 0.922 177.883 176.870 0.152 0.000 1.023 358 L CA -0.517 54.407 54.840 0.140 0.000 0.811 358 L CB 1.638 43.755 42.059 0.095 0.000 1.249 358 L HN 0.821 nan 8.230 nan 0.000 0.431 359 G N 1.536 110.414 108.800 0.131 0.000 2.212 359 G HA2 -0.255 3.705 3.960 0.000 0.000 0.255 359 G HA3 -0.255 3.705 3.960 0.000 0.000 0.255 359 G C -0.063 174.910 174.900 0.122 0.000 1.062 359 G CA 0.058 45.229 45.100 0.118 0.000 0.815 359 G HN 0.736 nan 8.290 nan 0.000 0.497 360 E N 1.324 121.600 120.200 0.126 0.000 2.167 360 E HA 0.469 4.819 4.350 0.000 0.000 0.284 360 E C -1.552 175.111 176.600 0.104 0.000 1.016 360 E CA -1.980 54.492 56.400 0.120 0.000 0.817 360 E CB 1.034 30.813 29.700 0.132 0.000 1.080 360 E HN 0.229 nan 8.360 nan 0.000 0.397 361 P HA -0.001 nan 4.420 nan 0.000 0.268 361 P C -0.619 176.678 177.300 -0.005 0.000 1.204 361 P CA -0.209 62.913 63.100 0.037 0.000 0.768 361 P CB 0.821 32.541 31.700 0.033 0.000 0.842 362 V N 0.317 120.160 119.914 -0.118 0.000 2.881 362 V HA 0.589 4.709 4.120 0.000 0.000 0.316 362 V C -2.442 173.366 176.094 -0.477 0.000 1.070 362 V CA -3.020 59.102 62.300 -0.297 0.000 0.976 362 V CB 1.250 32.956 31.823 -0.195 0.000 1.038 362 V HN 0.398 nan 8.190 nan 0.000 0.446 363 P HA 0.346 nan 4.420 nan 0.000 0.268 363 P C -0.932 176.079 177.300 -0.482 0.000 1.204 363 P CA 0.248 62.945 63.100 -0.670 0.000 0.768 363 P CB 0.601 31.732 31.700 -0.948 0.000 0.842 364 E N 1.731 121.722 120.200 -0.348 0.000 2.248 364 E HA 0.265 4.615 4.350 0.000 0.000 0.267 364 E C -0.038 176.394 176.600 -0.279 0.000 0.877 364 E CA -0.754 55.476 56.400 -0.284 0.000 0.759 364 E CB 0.653 30.241 29.700 -0.187 0.000 1.182 364 E HN 0.256 nan 8.360 nan 0.000 0.418 365 N N 2.196 120.723 118.700 -0.288 0.000 2.710 365 N HA -0.251 4.489 4.740 0.000 0.000 0.249 365 N C 0.605 175.886 175.510 -0.381 0.000 1.059 365 N CA 1.533 54.413 53.050 -0.284 0.000 0.720 365 N CB -1.018 37.361 38.487 -0.180 0.000 0.983 365 N HN 0.961 nan 8.380 nan 0.000 0.544 366 G N -1.635 106.751 108.800 -0.689 0.000 2.168 366 G HA2 -0.359 3.601 3.960 0.000 0.000 0.257 366 G HA3 -0.359 3.601 3.960 0.000 0.000 0.257 366 G C 0.343 175.099 174.900 -0.240 0.000 0.997 366 G CA 0.981 45.606 45.100 -0.791 0.000 0.708 366 G HN 0.738 nan 8.290 nan 0.000 0.520 370 L N 1.529 122.670 121.223 -0.135 0.000 2.291 370 L HA -0.072 4.268 4.340 0.000 0.000 0.214 370 L C 2.033 178.834 176.870 -0.115 0.000 1.120 370 L CA 2.216 56.944 54.840 -0.187 0.000 0.799 370 L CB -0.702 41.204 42.059 -0.255 0.000 0.925 370 L HN 0.752 nan 8.230 nan 0.000 0.446 371 S N -0.983 114.677 115.700 -0.066 0.000 2.515 371 S HA -0.084 4.386 4.470 0.000 0.000 0.231 371 S C 1.701 176.301 174.600 0.001 0.000 0.987 371 S CA 0.142 58.332 58.200 -0.018 0.000 0.936 371 S CB -0.200 62.988 63.200 -0.020 0.000 0.766 371 S HN 0.367 nan 8.310 nan 0.000 0.528 372 R N 1.100 121.589 120.500 -0.019 0.000 2.276 372 R HA 0.244 4.584 4.340 0.000 0.000 0.203 372 R C 0.473 176.796 176.300 0.038 0.000 1.017 372 R CA 0.332 56.431 56.100 -0.001 0.000 1.010 372 R CB -0.799 29.482 30.300 -0.031 0.000 0.900 372 R HN 0.483 nan 8.270 nan 0.000 0.469 373 L N 2.682 123.932 121.223 0.046 0.000 2.956 373 L HA 0.157 4.497 4.340 0.000 0.000 0.232 373 L C 0.284 177.295 176.870 0.235 0.000 1.291 373 L CA -0.339 54.572 54.840 0.120 0.000 1.122 373 L CB 0.343 42.370 42.059 -0.054 0.000 1.461 373 L HN -0.025 nan 8.230 nan 0.000 0.470 374 D N -2.072 118.419 120.400 0.150 0.000 2.379 374 D HA -0.004 4.636 4.640 0.000 0.000 0.208 374 D C 0.434 176.782 176.300 0.079 0.000 1.065 374 D CA -0.009 54.059 54.000 0.114 0.000 0.848 374 D CB 0.361 41.207 40.800 0.076 0.000 0.949 374 D HN 0.238 nan 8.370 nan 0.000 0.509 375 Q N 1.166 121.023 119.800 0.095 0.000 2.222 375 Q HA 0.415 4.755 4.340 0.000 0.000 0.252 375 Q C -2.495 173.530 176.000 0.042 0.000 0.926 375 Q CA -2.065 53.781 55.803 0.071 0.000 0.899 375 Q CB 1.124 29.915 28.738 0.089 0.000 1.250 375 Q HN 0.033 nan 8.270 nan 0.000 0.441 376 P HA 0.048 nan 4.420 nan 0.000 0.270 376 P C 0.613 177.888 177.300 -0.042 0.000 1.223 376 P CA 0.718 63.806 63.100 -0.021 0.000 0.785 376 P CB 0.404 32.107 31.700 0.004 0.000 0.923 377 G N 1.040 109.771 108.800 -0.115 0.000 2.596 377 G HA2 -0.339 3.621 3.960 0.000 0.000 0.295 377 G HA3 -0.339 3.621 3.960 0.000 0.000 0.295 377 G C 0.452 175.071 174.900 -0.468 0.000 1.240 377 G CA 0.267 45.241 45.100 -0.210 0.000 0.985 377 G HN 0.436 nan 8.290 nan 0.000 0.555 378 F N 2.778 122.597 119.950 -0.219 0.000 2.797 378 F HA 0.403 4.930 4.527 0.000 0.000 0.302 378 F C 2.217 177.957 175.800 -0.100 0.000 1.130 378 F CA 1.356 59.146 58.000 -0.349 0.000 1.387 378 F CB 0.316 39.155 39.000 -0.268 0.000 1.107 378 F HN 1.509 nan 8.300 nan 0.000 0.577 379 G N 0.964 109.829 108.800 0.108 0.000 2.160 379 G HA2 -0.210 3.750 3.960 0.000 0.000 0.251 379 G HA3 -0.210 3.750 3.960 0.000 0.000 0.251 379 G C 0.001 175.003 174.900 0.170 0.000 1.008 379 G CA 0.280 45.471 45.100 0.153 0.000 0.724 379 G HN 0.475 nan 8.290 nan 0.000 0.514 380 V N -2.873 117.157 119.914 0.193 0.000 3.074 380 V HA 1.016 5.136 4.120 0.000 0.000 0.314 380 V C 0.154 176.504 176.094 0.426 0.000 1.117 380 V CA -0.083 62.370 62.300 0.254 0.000 1.014 380 V CB 1.917 33.876 31.823 0.226 0.000 1.057 380 V HN 1.142 nan 8.190 nan 0.000 0.438 381 T N -0.050 114.735 114.554 0.384 0.000 2.907 381 T HA 0.690 5.040 4.350 0.000 0.000 0.292 381 T C -0.739 174.009 174.700 0.080 0.000 1.043 381 T CA -0.690 61.579 62.100 0.281 0.000 1.003 381 T CB 1.668 70.611 68.868 0.125 0.000 1.084 381 T HN 0.719 nan 8.240 nan 0.000 0.483 382 L N 2.993 123.970 121.223 -0.409 0.000 2.455 382 L HA 0.290 4.630 4.340 0.000 0.000 0.272 382 L C 0.645 177.409 176.870 -0.177 0.000 1.174 382 L CA -0.068 54.506 54.840 -0.443 0.000 0.869 382 L CB -0.121 41.522 42.059 -0.693 0.000 1.130 382 L HN 0.764 nan 8.230 nan 0.000 0.474 383 N N 6.222 124.865 118.700 -0.096 0.000 2.440 383 N HA 0.049 4.789 4.740 0.000 0.000 0.265 383 N C -1.798 173.653 175.510 -0.097 0.000 1.239 383 N CA -1.084 51.926 53.050 -0.067 0.000 0.909 383 N CB 1.148 39.607 38.487 -0.046 0.000 1.066 383 N HN 0.372 nan 8.380 nan 0.000 0.474 384 P HA -0.081 nan 4.420 nan 0.000 0.221 384 P C 0.840 178.099 177.300 -0.070 0.000 1.150 384 P CA 0.865 63.914 63.100 -0.085 0.000 0.800 384 P CB 0.192 31.856 31.700 -0.061 0.000 0.787 385 E N -1.060 119.108 120.200 -0.054 0.000 2.358 385 E HA -0.067 4.283 4.350 0.000 0.000 0.195 385 E C -0.082 176.489 176.600 -0.048 0.000 1.010 385 E CA 0.088 56.462 56.400 -0.043 0.000 0.856 385 E CB -0.580 29.101 29.700 -0.032 0.000 0.795 385 E HN 0.034 nan 8.360 nan 0.000 0.504 386 C N 3.499 122.763 119.300 -0.060 0.000 2.657 386 C HA 0.108 4.568 4.460 0.000 0.000 0.404 386 C C 0.346 175.298 174.990 -0.064 0.000 1.369 386 C CA -0.472 58.512 59.018 -0.058 0.000 1.665 386 C CB -0.440 27.262 27.740 -0.062 0.000 2.453 386 C HN 0.412 nan 8.230 nan 0.000 0.599 387 Q N 3.216 122.993 119.800 -0.039 0.000 2.296 387 Q HA 0.277 4.617 4.340 0.000 0.000 0.263 387 Q C -0.465 175.529 176.000 -0.009 0.000 1.026 387 Q CA -0.096 55.691 55.803 -0.027 0.000 0.912 387 Q CB 0.953 29.685 28.738 -0.010 0.000 1.198 387 Q HN 0.504 nan 8.270 nan 0.000 0.407 388 L N 2.703 123.908 121.223 -0.031 0.000 2.307 388 L HA 0.304 4.644 4.340 0.000 0.000 0.282 388 L C 0.142 177.129 176.870 0.195 0.000 1.051 388 L CA -0.251 54.594 54.840 0.008 0.000 0.804 388 L CB 0.978 42.854 42.059 -0.305 0.000 1.197 388 L HN 0.516 nan 8.230 nan 0.000 0.431 389 H N 3.441 122.612 119.070 0.170 0.000 2.466 389 H HA 0.405 4.961 4.556 0.000 0.000 0.338 389 H C -0.683 174.800 175.328 0.259 0.000 1.091 389 H CA -0.951 55.202 56.048 0.175 0.000 1.207 389 H CB 1.370 31.179 29.762 0.080 0.000 1.466 389 H HN 0.553 nan 8.280 nan 0.000 0.493 390 R N 6.283 126.652 120.500 -0.220 0.000 2.233 390 R HA 0.196 4.536 4.340 0.000 0.000 0.334 390 R C -1.885 173.937 176.300 -0.797 0.000 1.037 390 R CA -1.663 54.189 56.100 -0.413 0.000 0.920 390 R CB 0.742 30.893 30.300 -0.248 0.000 1.137 390 R HN 0.525 nan 8.270 nan 0.000 0.492 391 P HA -0.045 nan 4.420 nan 0.000 0.227 391 P C -0.846 176.017 177.300 -0.727 0.000 1.161 391 P CA 0.929 63.591 63.100 -0.731 0.000 0.788 391 P CB 0.325 31.673 31.700 -0.586 0.000 0.822 392 Y N -0.717 119.502 120.300 -0.134 0.000 2.512 392 Y HA 0.486 5.036 4.550 0.000 0.000 0.348 392 Y C 0.961 176.810 175.900 -0.084 0.000 0.990 392 Y CA -0.631 57.423 58.100 -0.078 0.000 1.033 392 Y CB 1.736 40.154 38.460 -0.071 0.000 1.259 392 Y HN -0.227 nan 8.280 nan 0.000 0.461 393 T N -1.698 112.924 114.554 0.114 0.000 2.773 393 T HA 0.756 5.106 4.350 0.000 0.000 0.278 393 T C -0.981 173.793 174.700 0.123 0.000 1.011 393 T CA -0.639 61.501 62.100 0.067 0.000 1.014 393 T CB 2.331 71.176 68.868 -0.038 0.000 1.293 393 T HN 0.865 nan 8.240 nan 0.000 0.554 394 H N 0.000 119.037 119.070 -0.055 0.000 2.539 394 H HA 0.000 4.556 4.556 0.000 0.000 0.296 394 H CA 0.000 56.007 56.048 -0.068 0.000 1.023 394 H CB 0.000 29.705 29.762 -0.096 0.000 1.292 394 H HN 0.000 nan 8.280 nan 0.000 0.496