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 2rgn_1_D DATA FIRST_RESID 35 DATA SEQUENCE RSRRELKLLL LGTGESGKST FIKQMRIIHG SGYSDEDKRG FTKLVYQNIF DATA SEQUENCE TAMQAMIRAM DTLKIPYKYE HNKAHAQLVR EVDVEKVSAF ENPYVDAIKS DATA SEQUENCE LWNDPGIQEC YDRRREYQLS DSTKYYLNDL DRVADPSYLP TQQDVLRVRV DATA SEQUENCE PTTGIIEYPF DLQSVIFRMV DVGGQRSERR KWIHCFENVT SIMFLVALSE DATA SEQUENCE YDQVLVESDN ENRMEESKAL FRTIITYPWF QNSSVILFLN KKDLLEEKIM DATA SEQUENCE YSHLVDYFPE YDGPQRDAQA AREFILKMFV DLNPDSDKII YSHFTCATDT DATA SEQUENCE ENIRFVFAAV KDTILQLNLK EYNL 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 35 R HA 0.000 nan 4.340 nan 0.000 0.208 35 R C 0.000 176.285 176.300 -0.024 0.000 0.893 35 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 35 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 36 S N -0.005 115.679 115.700 -0.027 0.000 2.593 36 S HA 0.288 4.761 4.470 0.004 0.000 0.269 36 S C 0.398 174.968 174.600 -0.050 0.000 1.334 36 S CA 0.010 58.185 58.200 -0.041 0.000 1.015 36 S CB 0.604 63.785 63.200 -0.032 0.000 0.912 36 S HN 0.456 nan 8.310 nan 0.000 0.541 37 R N 1.328 121.786 120.500 -0.070 0.000 2.648 37 R HA 0.167 4.510 4.340 0.004 0.000 0.341 37 R C 0.347 176.593 176.300 -0.089 0.000 1.154 37 R CA -0.207 55.846 56.100 -0.079 0.000 1.228 37 R CB 0.255 30.497 30.300 -0.097 0.000 1.311 37 R HN 0.696 nan 8.270 nan 0.000 0.659 38 R N 0.185 120.641 120.500 -0.072 0.000 2.535 38 R HA 0.134 4.476 4.340 0.004 0.000 0.233 38 R C -0.169 176.075 176.300 -0.094 0.000 1.202 38 R CA 0.265 56.319 56.100 -0.076 0.000 1.205 38 R CB 0.145 30.419 30.300 -0.043 0.000 1.153 38 R HN 0.186 nan 8.270 nan 0.000 0.512 39 E N 1.097 121.230 120.200 -0.111 0.000 2.277 39 E HA 0.453 4.806 4.350 0.004 0.000 0.266 39 E C -1.381 175.108 176.600 -0.185 0.000 0.901 39 E CA -0.920 55.406 56.400 -0.123 0.000 0.782 39 E CB 1.548 31.206 29.700 -0.070 0.000 1.228 39 E HN 0.208 nan 8.360 nan 0.000 0.424 40 L N 3.633 124.714 121.223 -0.237 0.000 2.541 40 L HA 0.348 4.690 4.340 0.004 0.000 0.266 40 L C -0.571 176.228 176.870 -0.119 0.000 0.966 40 L CA -0.622 54.058 54.840 -0.267 0.000 0.871 40 L CB 1.842 43.545 42.059 -0.594 0.000 1.232 40 L HN 0.468 nan 8.230 nan 0.000 0.408 41 K N 4.294 124.670 120.400 -0.038 0.000 2.298 41 K HA 0.575 4.897 4.320 0.004 0.000 0.280 41 K C -1.251 175.387 176.600 0.062 0.000 1.032 41 K CA -0.291 56.013 56.287 0.028 0.000 0.958 41 K CB 0.805 33.325 32.500 0.035 0.000 0.978 41 K HN 0.518 nan 8.250 nan 0.000 0.472 42 L N 5.642 126.929 121.223 0.106 0.000 2.409 42 L HA 0.352 4.695 4.340 0.004 0.000 0.272 42 L C -0.538 176.370 176.870 0.064 0.000 0.980 42 L CA -0.993 53.914 54.840 0.111 0.000 0.826 42 L CB 1.658 43.844 42.059 0.212 0.000 1.268 42 L HN 0.496 nan 8.230 nan 0.000 0.407 43 L N 4.141 125.364 121.223 0.000 0.000 2.331 43 L HA 0.364 4.707 4.340 0.004 0.000 0.278 43 L C -0.209 176.609 176.870 -0.088 0.000 1.106 43 L CA -0.421 54.382 54.840 -0.061 0.000 0.824 43 L CB 1.479 43.453 42.059 -0.142 0.000 1.142 43 L HN 0.476 nan 8.230 nan 0.000 0.443 44 L N 5.280 126.432 121.223 -0.118 0.000 2.276 44 L HA 0.492 4.835 4.340 0.004 0.000 0.286 44 L C -0.050 176.643 176.870 -0.294 0.000 1.061 44 L CA 0.257 54.978 54.840 -0.198 0.000 0.807 44 L CB 1.190 43.133 42.059 -0.193 0.000 1.177 44 L HN 0.390 nan 8.230 nan 0.000 0.429 45 L N 2.534 123.556 121.223 -0.335 0.000 2.376 45 L HA 1.006 5.349 4.340 0.004 0.000 0.258 45 L C 0.024 176.572 176.870 -0.536 0.000 1.013 45 L CA -0.752 53.816 54.840 -0.453 0.000 0.822 45 L CB 2.356 44.224 42.059 -0.317 0.000 1.388 45 L HN 0.691 nan 8.230 nan 0.000 0.413 46 G N -0.405 108.174 108.800 -0.367 0.000 2.353 46 G HA2 0.149 4.112 3.960 0.004 0.000 0.308 46 G HA3 0.149 4.112 3.960 0.004 0.000 0.308 46 G C -1.014 173.911 174.900 0.041 0.000 1.418 46 G CA -0.894 43.961 45.100 -0.408 0.000 0.966 46 G HN 0.434 nan 8.290 nan 0.000 0.638 47 T N 0.676 115.273 114.554 0.072 0.000 2.934 47 T HA 0.417 4.769 4.350 0.004 0.000 0.321 47 T C 1.500 176.248 174.700 0.080 0.000 1.080 47 T CA 0.955 63.132 62.100 0.128 0.000 1.132 47 T CB 0.550 69.487 68.868 0.115 0.000 1.039 47 T HN 1.483 nan 8.240 nan 0.000 0.543 48 G N 0.322 109.185 108.800 0.105 0.000 2.664 48 G HA2 0.281 4.244 3.960 0.004 0.000 0.242 48 G HA3 0.281 4.244 3.960 0.004 0.000 0.242 48 G C 0.009 174.940 174.900 0.051 0.000 1.225 48 G CA -0.636 44.512 45.100 0.081 0.000 0.849 48 G HN 0.880 nan 8.290 nan 0.000 0.581 49 E N -1.355 118.871 120.200 0.044 0.000 2.513 49 E HA -0.258 4.095 4.350 0.004 0.000 0.257 49 E C 1.114 177.728 176.600 0.022 0.000 1.098 49 E CA 0.727 57.149 56.400 0.036 0.000 0.752 49 E CB -1.528 28.196 29.700 0.041 0.000 1.324 49 E HN 0.649 nan 8.360 nan 0.000 0.403 50 S N -1.523 114.177 115.700 -0.000 0.000 2.603 50 S HA 0.439 4.912 4.470 0.004 0.000 0.232 50 S C 1.192 175.777 174.600 -0.025 0.000 1.016 50 S CA 0.389 58.573 58.200 -0.026 0.000 0.976 50 S CB 1.337 64.486 63.200 -0.086 0.000 0.921 50 S HN 0.993 nan 8.310 nan 0.000 0.516 51 G N 1.763 110.564 108.800 0.002 0.000 2.167 51 G HA2 -0.205 3.758 3.960 0.004 0.000 0.194 51 G HA3 -0.205 3.758 3.960 0.004 0.000 0.194 51 G C 0.518 175.445 174.900 0.044 0.000 1.027 51 G CA 0.244 45.381 45.100 0.062 0.000 0.717 51 G HN 0.475 nan 8.290 nan 0.000 0.501 52 K N 0.149 120.521 120.400 -0.048 0.000 2.031 52 K HA 0.041 4.363 4.320 0.004 0.000 0.205 52 K C 2.588 179.201 176.600 0.021 0.000 1.049 52 K CA 1.504 57.733 56.287 -0.098 0.000 0.939 52 K CB -0.198 32.236 32.500 -0.109 0.000 0.717 52 K HN 0.280 nan 8.250 nan 0.000 0.438 53 S N 0.666 116.395 115.700 0.049 0.000 2.383 53 S HA -0.091 4.382 4.470 0.004 0.000 0.227 53 S C 1.967 176.609 174.600 0.071 0.000 1.026 53 S CA 1.504 59.744 58.200 0.066 0.000 0.981 53 S CB -0.255 62.987 63.200 0.069 0.000 0.818 53 S HN 0.328 nan 8.310 nan 0.000 0.472 54 T N 1.676 116.280 114.554 0.084 0.000 2.867 54 T HA 0.010 4.363 4.350 0.004 0.000 0.268 54 T C 1.335 176.066 174.700 0.051 0.000 1.057 54 T CA 0.864 63.000 62.100 0.061 0.000 1.136 54 T CB -0.379 68.515 68.868 0.044 0.000 0.874 54 T HN 0.264 nan 8.240 nan 0.000 0.466 55 F N 1.364 121.246 119.950 -0.115 0.000 2.095 55 F HA -0.048 4.482 4.527 0.004 0.000 0.298 55 F C 2.203 177.909 175.800 -0.156 0.000 1.104 55 F CA 0.584 58.482 58.000 -0.169 0.000 1.232 55 F CB -0.456 38.411 39.000 -0.222 0.000 0.987 55 F HN 0.097 nan 8.300 nan 0.000 0.475 56 I N -0.036 120.589 120.570 0.093 0.000 2.361 56 I HA -0.267 3.905 4.170 0.004 0.000 0.251 56 I C 2.144 178.247 176.117 -0.025 0.000 1.133 56 I CA 1.398 62.714 61.300 0.027 0.000 1.413 56 I CB -1.113 36.851 38.000 -0.061 0.000 1.073 56 I HN 0.220 nan 8.210 nan 0.000 0.424 57 K N 0.300 120.698 120.400 -0.003 0.000 2.057 57 K HA -0.152 4.171 4.320 0.004 0.000 0.206 57 K C 2.094 178.676 176.600 -0.031 0.000 1.050 57 K CA 0.955 57.281 56.287 0.064 0.000 0.935 57 K CB -0.034 32.533 32.500 0.111 0.000 0.715 57 K HN 0.369 nan 8.250 nan 0.000 0.439 58 Q N 0.021 119.742 119.800 -0.131 0.000 2.083 58 Q HA -0.030 4.312 4.340 0.004 0.000 0.198 58 Q C 2.018 177.824 176.000 -0.324 0.000 0.969 58 Q CA 0.985 56.655 55.803 -0.223 0.000 0.838 58 Q CB -0.108 28.447 28.738 -0.305 0.000 0.900 58 Q HN 0.295 nan 8.270 nan 0.000 0.436 59 M N 0.207 119.566 119.600 -0.402 0.000 2.374 59 M HA -0.082 4.401 4.480 0.004 0.000 0.264 59 M C 1.952 177.702 176.300 -0.916 0.000 1.067 59 M CA 1.119 56.023 55.300 -0.660 0.000 1.103 59 M CB -0.873 31.287 32.600 -0.733 0.000 1.402 59 M HN 0.162 nan 8.290 nan 0.000 0.444 60 R N 0.563 120.737 120.500 -0.543 0.000 2.055 60 R HA 0.011 4.353 4.340 0.004 0.000 0.226 60 R C 2.160 178.242 176.300 -0.364 0.000 1.135 60 R CA 0.972 56.838 56.100 -0.389 0.000 0.959 60 R CB -0.156 30.056 30.300 -0.145 0.000 0.854 60 R HN 0.245 nan 8.270 nan 0.000 0.431 61 I N 0.784 121.170 120.570 -0.307 0.000 2.248 61 I HA -0.334 3.839 4.170 0.004 0.000 0.248 61 I C 2.088 178.050 176.117 -0.258 0.000 1.107 61 I CA 1.460 62.612 61.300 -0.247 0.000 1.373 61 I CB -0.067 37.846 38.000 -0.145 0.000 1.055 61 I HN 0.291 nan 8.210 nan 0.000 0.418 62 I N -0.902 119.478 120.570 -0.316 0.000 2.270 62 I HA -0.215 3.958 4.170 0.004 0.000 0.239 62 I C 2.075 177.907 176.117 -0.475 0.000 1.080 62 I CA 1.154 62.227 61.300 -0.379 0.000 1.383 62 I CB -0.328 37.441 38.000 -0.385 0.000 1.097 62 I HN 0.243 nan 8.210 nan 0.000 0.420 63 H N -0.227 118.586 119.070 -0.428 0.000 2.705 63 H HA 0.283 4.841 4.556 0.004 0.000 0.269 63 H C 0.985 176.157 175.328 -0.261 0.000 0.998 63 H CA 0.366 56.200 56.048 -0.357 0.000 1.193 63 H CB 0.694 30.178 29.762 -0.462 0.000 1.485 63 H HN 0.276 nan 8.280 nan 0.000 0.521 64 G N 0.581 109.259 108.800 -0.202 0.000 2.702 64 G HA2 0.213 4.176 3.960 0.004 0.000 0.254 64 G HA3 0.213 4.176 3.960 0.004 0.000 0.254 64 G C -0.311 174.552 174.900 -0.062 0.000 1.380 64 G CA -0.428 44.670 45.100 -0.003 0.000 1.042 64 G HN 0.200 nan 8.290 nan 0.000 0.557 65 S N -0.399 115.272 115.700 -0.049 0.000 2.499 65 S HA 0.540 5.013 4.470 0.004 0.000 0.275 65 S C 0.882 175.360 174.600 -0.202 0.000 1.257 65 S CA 0.086 58.229 58.200 -0.096 0.000 1.050 65 S CB 0.570 63.733 63.200 -0.063 0.000 0.937 65 S HN 1.050 nan 8.310 nan 0.000 0.490 66 G N 2.278 110.962 108.800 -0.193 0.000 2.661 66 G HA2 0.237 4.199 3.960 0.004 0.000 0.272 66 G HA3 0.237 4.199 3.960 0.004 0.000 0.272 66 G C -0.930 173.783 174.900 -0.311 0.000 1.296 66 G CA -0.475 44.472 45.100 -0.254 0.000 0.998 66 G HN 0.767 nan 8.290 nan 0.000 0.553 67 Y N 0.163 120.406 120.300 -0.094 0.000 2.383 67 Y HA 0.392 4.945 4.550 0.005 0.000 0.344 67 Y C 1.189 177.032 175.900 -0.096 0.000 0.986 67 Y CA -0.369 57.664 58.100 -0.111 0.000 1.175 67 Y CB 1.102 39.446 38.460 -0.194 0.000 1.152 67 Y HN 0.555 nan 8.280 nan 0.000 0.511 68 S N 1.183 116.927 115.700 0.074 0.000 2.655 68 S HA 0.133 4.605 4.470 0.004 0.000 0.265 68 S C 0.886 175.493 174.600 0.011 0.000 1.240 68 S CA -0.585 57.631 58.200 0.026 0.000 0.986 68 S CB 0.897 64.107 63.200 0.016 0.000 0.985 68 S HN 0.653 nan 8.310 nan 0.000 0.562 69 D N 0.830 121.223 120.400 -0.011 0.000 2.123 69 D HA -0.078 4.564 4.640 0.004 0.000 0.196 69 D C 1.945 178.232 176.300 -0.022 0.000 0.992 69 D CA 1.376 55.357 54.000 -0.032 0.000 0.833 69 D CB -0.199 40.581 40.800 -0.033 0.000 0.954 69 D HN 0.631 nan 8.370 nan 0.000 0.455 70 E N 0.839 121.040 120.200 0.001 0.000 2.110 70 E HA -0.135 4.218 4.350 0.004 0.000 0.193 70 E C 1.645 178.272 176.600 0.045 0.000 0.988 70 E CA 0.739 57.148 56.400 0.015 0.000 0.804 70 E CB -0.305 29.407 29.700 0.019 0.000 0.745 70 E HN 0.357 nan 8.360 nan 0.000 0.458 71 D N 0.964 121.407 120.400 0.071 0.000 2.144 71 D HA -0.110 4.532 4.640 0.004 0.000 0.199 71 D C 1.843 178.215 176.300 0.120 0.000 0.984 71 D CA 1.009 55.098 54.000 0.149 0.000 0.834 71 D CB -0.080 40.855 40.800 0.224 0.000 0.955 71 D HN 0.168 nan 8.370 nan 0.000 0.465 72 K N 0.259 120.642 120.400 -0.028 0.000 2.057 72 K HA 0.030 4.352 4.320 0.004 0.000 0.206 72 K C 2.113 178.689 176.600 -0.040 0.000 1.050 72 K CA 0.600 56.786 56.287 -0.168 0.000 0.935 72 K CB 0.088 32.461 32.500 -0.212 0.000 0.715 72 K HN -0.007 nan 8.250 nan 0.000 0.439 73 R N 0.202 120.678 120.500 -0.040 0.000 2.249 73 R HA -0.093 4.250 4.340 0.004 0.000 0.230 73 R C 2.235 178.536 176.300 0.003 0.000 1.121 73 R CA 1.134 57.201 56.100 -0.055 0.000 0.997 73 R CB -0.403 29.867 30.300 -0.051 0.000 0.867 73 R HN 0.350 nan 8.270 nan 0.000 0.465 74 G N 0.072 108.930 108.800 0.096 0.000 2.432 74 G HA2 -0.221 3.742 3.960 0.004 0.000 0.219 74 G HA3 -0.221 3.742 3.960 0.004 0.000 0.219 74 G C 0.989 175.907 174.900 0.031 0.000 1.135 74 G CA 0.292 45.438 45.100 0.076 0.000 0.767 74 G HN 0.192 nan 8.290 nan 0.000 0.550 75 F N 1.908 121.781 119.950 -0.129 0.000 2.615 75 F HA 0.048 4.577 4.527 0.003 0.000 0.297 75 F C 2.968 178.667 175.800 -0.169 0.000 1.124 75 F CA 1.087 59.006 58.000 -0.136 0.000 1.451 75 F CB -0.590 38.318 39.000 -0.152 0.000 1.103 75 F HN 0.159 nan 8.300 nan 0.000 0.569 76 T N -1.593 112.921 114.554 -0.067 0.000 2.665 76 T HA -0.309 4.044 4.350 0.004 0.000 0.268 76 T C 2.023 176.477 174.700 -0.411 0.000 1.035 76 T CA 1.625 63.545 62.100 -0.301 0.000 1.151 76 T CB -0.541 68.078 68.868 -0.415 0.000 0.862 76 T HN 0.190 nan 8.240 nan 0.000 0.438 77 K N 0.934 121.197 120.400 -0.229 0.000 2.089 77 K HA -0.053 4.270 4.320 0.004 0.000 0.210 77 K C 2.313 178.878 176.600 -0.059 0.000 1.048 77 K CA 1.788 58.017 56.287 -0.097 0.000 0.926 77 K CB -0.488 31.976 32.500 -0.059 0.000 0.714 77 K HN 0.440 nan 8.250 nan 0.000 0.448 78 L N -0.161 121.003 121.223 -0.099 0.000 2.131 78 L HA -0.094 4.248 4.340 0.004 0.000 0.206 78 L C 2.261 179.077 176.870 -0.091 0.000 1.087 78 L CA 0.448 55.237 54.840 -0.085 0.000 0.767 78 L CB -0.493 41.487 42.059 -0.132 0.000 0.917 78 L HN -0.036 nan 8.230 nan 0.000 0.441 79 V N -0.585 119.258 119.914 -0.117 0.000 2.295 79 V HA -0.307 3.816 4.120 0.004 0.000 0.246 79 V C 2.497 178.441 176.094 -0.249 0.000 1.049 79 V CA 1.770 63.904 62.300 -0.276 0.000 1.024 79 V CB -0.701 31.033 31.823 -0.148 0.000 0.648 79 V HN 0.262 nan 8.190 nan 0.000 0.447 80 Y N 0.782 120.932 120.300 -0.250 0.000 2.114 80 Y HA -0.280 4.272 4.550 0.003 0.000 0.282 80 Y C 2.698 178.504 175.900 -0.157 0.000 1.165 80 Y CA 1.544 59.473 58.100 -0.284 0.000 1.148 80 Y CB -1.181 37.230 38.460 -0.080 0.000 0.972 80 Y HN 0.365 nan 8.280 nan 0.000 0.504 81 Q N -0.007 119.856 119.800 0.104 0.000 2.002 81 Q HA -0.225 4.117 4.340 0.004 0.000 0.204 81 Q C 2.001 178.031 176.000 0.050 0.000 0.988 81 Q CA 1.893 57.757 55.803 0.102 0.000 0.843 81 Q CB -0.438 28.319 28.738 0.032 0.000 0.908 81 Q HN 0.588 nan 8.270 nan 0.000 0.420 82 N N 0.092 118.759 118.700 -0.055 0.000 2.258 82 N HA -0.174 4.569 4.740 0.004 0.000 0.187 82 N C 1.694 177.143 175.510 -0.103 0.000 1.012 82 N CA 0.763 53.774 53.050 -0.065 0.000 0.870 82 N CB -0.100 38.336 38.487 -0.085 0.000 0.977 82 N HN 0.240 nan 8.380 nan 0.000 0.434 83 I N 0.127 120.552 120.570 -0.242 0.000 2.179 83 I HA -0.257 3.916 4.170 0.004 0.000 0.242 83 I C 1.536 177.504 176.117 -0.248 0.000 1.088 83 I CA 1.305 62.399 61.300 -0.343 0.000 1.357 83 I CB -0.391 37.221 38.000 -0.647 0.000 1.051 83 I HN 0.079 nan 8.210 nan 0.000 0.409 84 F N 1.260 121.140 119.950 -0.117 0.000 2.113 84 F HA -0.192 4.337 4.527 0.003 0.000 0.297 84 F C 2.775 178.568 175.800 -0.011 0.000 1.103 84 F CA 1.681 59.653 58.000 -0.047 0.000 1.248 84 F CB -1.218 37.745 39.000 -0.062 0.000 0.999 84 F HN -0.033 nan 8.300 nan 0.000 0.475 85 T N 0.170 114.832 114.554 0.179 0.000 2.592 85 T HA -0.342 4.010 4.350 0.004 0.000 0.267 85 T C 2.237 177.006 174.700 0.115 0.000 1.060 85 T CA 1.905 64.077 62.100 0.120 0.000 1.167 85 T CB -0.885 68.033 68.868 0.084 0.000 0.863 85 T HN 0.318 nan 8.240 nan 0.000 0.431 86 A N 1.053 123.922 122.820 0.080 0.000 1.873 86 A HA -0.179 4.143 4.320 0.004 0.000 0.218 86 A C 2.267 179.924 177.584 0.121 0.000 1.193 86 A CA 2.420 54.513 52.037 0.092 0.000 0.629 86 A CB -0.756 18.257 19.000 0.022 0.000 0.826 86 A HN 0.454 nan 8.150 nan 0.000 0.447 87 M N -0.212 119.432 119.600 0.073 0.000 2.077 87 M HA -0.150 4.332 4.480 0.004 0.000 0.261 87 M C 2.148 178.547 176.300 0.165 0.000 1.070 87 M CA 2.023 57.392 55.300 0.115 0.000 1.125 87 M CB -1.005 31.627 32.600 0.053 0.000 1.339 87 M HN 0.533 nan 8.290 nan 0.000 0.409 88 Q N -0.305 119.596 119.800 0.168 0.000 2.112 88 Q HA -0.202 4.140 4.340 0.004 0.000 0.206 88 Q C 2.101 178.185 176.000 0.139 0.000 0.987 88 Q CA 2.003 57.903 55.803 0.161 0.000 0.858 88 Q CB -0.587 28.244 28.738 0.156 0.000 0.905 88 Q HN 0.709 nan 8.270 nan 0.000 0.420 89 A N 0.958 123.869 122.820 0.152 0.000 1.896 89 A HA -0.282 4.040 4.320 0.004 0.000 0.220 89 A C 2.063 179.725 177.584 0.130 0.000 1.206 89 A CA 2.210 54.349 52.037 0.171 0.000 0.647 89 A CB -0.648 18.493 19.000 0.235 0.000 0.828 89 A HN 0.355 nan 8.150 nan 0.000 0.455 90 M N -1.000 118.706 119.600 0.177 0.000 2.193 90 M HA -0.023 4.460 4.480 0.004 0.000 0.265 90 M C 1.905 178.235 176.300 0.050 0.000 1.071 90 M CA 0.791 56.153 55.300 0.103 0.000 1.140 90 M CB -0.334 32.431 32.600 0.276 0.000 1.369 90 M HN 0.284 nan 8.290 nan 0.000 0.423 91 I N 0.322 120.977 120.570 0.141 0.000 2.248 91 I HA -0.300 3.872 4.170 0.004 0.000 0.248 91 I C 2.485 178.667 176.117 0.108 0.000 1.107 91 I CA 1.641 63.053 61.300 0.186 0.000 1.373 91 I CB -1.265 36.860 38.000 0.207 0.000 1.055 91 I HN 0.385 nan 8.210 nan 0.000 0.418 92 R N 0.658 121.186 120.500 0.047 0.000 2.062 92 R HA -0.046 4.297 4.340 0.004 0.000 0.226 92 R C 2.334 178.580 176.300 -0.090 0.000 1.125 92 R CA 1.306 57.407 56.100 0.002 0.000 0.966 92 R CB -0.110 30.198 30.300 0.013 0.000 0.861 92 R HN 0.302 nan 8.270 nan 0.000 0.433 93 A N 1.449 124.136 122.820 -0.222 0.000 1.948 93 A HA -0.223 4.100 4.320 0.004 0.000 0.220 93 A C 2.193 179.612 177.584 -0.275 0.000 1.177 93 A CA 1.638 53.417 52.037 -0.430 0.000 0.636 93 A CB -0.435 17.912 19.000 -1.089 0.000 0.815 93 A HN 0.244 nan 8.150 nan 0.000 0.449 94 M N -0.290 119.186 119.600 -0.206 0.000 2.073 94 M HA -0.210 4.272 4.480 0.004 0.000 0.258 94 M C 1.642 177.846 176.300 -0.160 0.000 1.070 94 M CA 2.184 57.348 55.300 -0.227 0.000 1.103 94 M CB -1.717 30.687 32.600 -0.326 0.000 1.321 94 M HN 0.416 nan 8.290 nan 0.000 0.405 95 D N -0.159 120.192 120.400 -0.081 0.000 2.084 95 D HA -0.115 4.528 4.640 0.004 0.000 0.194 95 D C 1.977 178.247 176.300 -0.050 0.000 0.990 95 D CA 1.817 55.795 54.000 -0.036 0.000 0.826 95 D CB -0.456 40.349 40.800 0.008 0.000 0.971 95 D HN 0.289 nan 8.370 nan 0.000 0.453 96 T N 0.353 114.869 114.554 -0.063 0.000 2.665 96 T HA -0.114 4.238 4.350 0.004 0.000 0.268 96 T C 1.564 176.232 174.700 -0.054 0.000 1.035 96 T CA 0.947 63.015 62.100 -0.054 0.000 1.151 96 T CB -0.236 68.592 68.868 -0.066 0.000 0.862 96 T HN 0.090 nan 8.240 nan 0.000 0.438 97 L N 0.401 121.574 121.223 -0.082 0.000 2.653 97 L HA 0.297 4.639 4.340 0.004 0.000 0.231 97 L C 0.417 177.247 176.870 -0.066 0.000 1.153 97 L CA -0.120 54.682 54.840 -0.063 0.000 0.933 97 L CB -0.115 41.903 42.059 -0.067 0.000 1.175 97 L HN 0.012 nan 8.230 nan 0.000 0.473 98 K N -0.214 120.144 120.400 -0.071 0.000 3.016 98 K HA -0.196 4.126 4.320 0.004 0.000 0.262 98 K C 0.029 176.573 176.600 -0.093 0.000 1.043 98 K CA 0.760 57.007 56.287 -0.068 0.000 0.761 98 K CB -2.251 30.223 32.500 -0.043 0.000 1.230 98 K HN 0.386 nan 8.250 nan 0.000 0.485 99 I N 2.950 123.438 120.570 -0.137 0.000 2.496 99 I HA 0.069 4.242 4.170 0.004 0.000 0.285 99 I C -1.353 174.619 176.117 -0.241 0.000 1.080 99 I CA -1.701 59.495 61.300 -0.174 0.000 1.404 99 I CB 0.501 38.383 38.000 -0.198 0.000 1.403 99 I HN -0.069 nan 8.210 nan 0.000 0.539 100 P HA 0.185 nan 4.420 nan 0.000 0.292 100 P C -1.360 175.819 177.300 -0.202 0.000 1.287 100 P CA -0.382 62.620 63.100 -0.163 0.000 0.800 100 P CB 0.483 32.129 31.700 -0.089 0.000 0.945 101 Y N 1.886 122.148 120.300 -0.063 0.000 2.425 101 Y HA 0.064 4.617 4.550 0.005 0.000 0.331 101 Y C 2.067 177.878 175.900 -0.148 0.000 1.157 101 Y CA 0.081 58.130 58.100 -0.086 0.000 1.372 101 Y CB 0.619 39.044 38.460 -0.058 0.000 1.253 101 Y HN 0.266 nan 8.280 nan 0.000 0.536 102 K N 2.375 122.709 120.400 -0.110 0.000 2.062 102 K HA -0.068 4.255 4.320 0.004 0.000 0.205 102 K C -0.434 175.935 176.600 -0.385 0.000 1.051 102 K CA 1.037 57.119 56.287 -0.342 0.000 0.941 102 K CB -0.070 32.062 32.500 -0.614 0.000 0.719 102 K HN 0.631 nan 8.250 nan 0.000 0.440 103 Y N 1.562 121.830 120.300 -0.054 0.000 2.454 103 Y HA 0.033 4.585 4.550 0.005 0.000 0.345 103 Y C 1.360 177.128 175.900 -0.219 0.000 0.970 103 Y CA -0.698 57.305 58.100 -0.162 0.000 1.204 103 Y CB 1.276 39.545 38.460 -0.319 0.000 1.122 103 Y HN 0.100 nan 8.280 nan 0.000 0.514 104 E N 2.396 122.607 120.200 0.018 0.000 2.164 104 E HA -0.347 4.006 4.350 0.004 0.000 0.206 104 E C 1.985 178.535 176.600 -0.083 0.000 1.032 104 E CA 2.391 58.782 56.400 -0.014 0.000 0.832 104 E CB -0.213 29.502 29.700 0.027 0.000 0.742 104 E HN 0.825 nan 8.360 nan 0.000 0.460 105 H N -0.974 118.058 119.070 -0.064 0.000 2.518 105 H HA -0.022 4.537 4.556 0.004 0.000 0.289 105 H C 1.189 176.298 175.328 -0.365 0.000 1.051 105 H CA 1.190 57.119 56.048 -0.200 0.000 1.280 105 H CB -0.192 29.440 29.762 -0.217 0.000 1.380 105 H HN 0.163 nan 8.280 nan 0.000 0.566 106 N N 1.377 119.773 118.700 -0.507 0.000 2.459 106 N HA -0.059 4.684 4.740 0.004 0.000 0.181 106 N C 1.574 176.802 175.510 -0.470 0.000 1.046 106 N CA 0.432 53.224 53.050 -0.431 0.000 0.904 106 N CB 0.017 38.310 38.487 -0.324 0.000 0.964 106 N HN 0.516 nan 8.380 nan 0.000 0.444 107 K N 1.013 121.171 120.400 -0.404 0.000 2.026 107 K HA -0.055 4.267 4.320 0.004 0.000 0.208 107 K C 2.095 178.587 176.600 -0.179 0.000 1.048 107 K CA 1.327 57.412 56.287 -0.336 0.000 0.929 107 K CB -0.093 32.321 32.500 -0.144 0.000 0.713 107 K HN 0.076 nan 8.250 nan 0.000 0.439 108 A N 1.180 123.930 122.820 -0.117 0.000 1.834 108 A HA -0.254 4.069 4.320 0.004 0.000 0.216 108 A C 1.759 179.375 177.584 0.054 0.000 1.203 108 A CA 1.828 53.846 52.037 -0.030 0.000 0.621 108 A CB -1.323 17.661 19.000 -0.027 0.000 0.841 108 A HN 0.412 nan 8.150 nan 0.000 0.446 109 H N -0.879 118.166 119.070 -0.043 0.000 2.368 109 H HA -0.258 4.300 4.556 0.004 0.000 0.292 109 H C 2.377 177.704 175.328 -0.002 0.000 1.117 109 H CA 1.027 57.066 56.048 -0.015 0.000 1.231 109 H CB -0.049 29.710 29.762 -0.005 0.000 1.359 109 H HN 0.581 nan 8.280 nan 0.000 0.490 110 A N 0.439 123.287 122.820 0.047 0.000 1.929 110 A HA -0.190 4.132 4.320 0.004 0.000 0.216 110 A C 2.257 179.891 177.584 0.083 0.000 1.176 110 A CA 1.473 53.529 52.037 0.030 0.000 0.628 110 A CB -0.311 18.594 19.000 -0.158 0.000 0.816 110 A HN 0.337 nan 8.150 nan 0.000 0.444 111 Q N -0.355 119.479 119.800 0.055 0.000 1.990 111 Q HA -0.137 4.206 4.340 0.004 0.000 0.200 111 Q C 1.921 177.987 176.000 0.109 0.000 0.980 111 Q CA 1.827 57.674 55.803 0.073 0.000 0.832 111 Q CB -0.585 28.181 28.738 0.047 0.000 0.897 111 Q HN 0.482 nan 8.270 nan 0.000 0.427 112 L N -0.263 121.030 121.223 0.118 0.000 2.051 112 L HA -0.171 4.171 4.340 0.004 0.000 0.214 112 L C 2.088 179.136 176.870 0.296 0.000 1.076 112 L CA 1.853 56.789 54.840 0.160 0.000 0.758 112 L CB -0.827 41.286 42.059 0.090 0.000 0.890 112 L HN 0.226 nan 8.230 nan 0.000 0.433 113 V N 0.490 120.582 119.914 0.297 0.000 2.379 113 V HA -0.213 3.909 4.120 0.004 0.000 0.245 113 V C 2.757 178.999 176.094 0.248 0.000 1.044 113 V CA 1.827 64.347 62.300 0.368 0.000 1.036 113 V CB -0.660 31.363 31.823 0.332 0.000 0.664 113 V HN 0.694 nan 8.190 nan 0.000 0.453 114 R N 0.585 121.195 120.500 0.183 0.000 2.189 114 R HA -0.142 4.200 4.340 0.004 0.000 0.223 114 R C 1.802 178.156 176.300 0.091 0.000 1.092 114 R CA 1.846 58.026 56.100 0.133 0.000 0.989 114 R CB -0.421 29.949 30.300 0.117 0.000 0.876 114 R HN 0.473 nan 8.270 nan 0.000 0.457 115 E N 0.662 120.920 120.200 0.096 0.000 2.285 115 E HA 0.029 4.381 4.350 0.004 0.000 0.194 115 E C -0.292 176.317 176.600 0.014 0.000 0.997 115 E CA 0.268 56.706 56.400 0.063 0.000 0.845 115 E CB 0.423 30.173 29.700 0.083 0.000 0.782 115 E HN 0.098 nan 8.360 nan 0.000 0.491 116 V N 2.165 122.064 119.914 -0.025 0.000 2.637 116 V HA -0.052 4.070 4.120 0.004 0.000 0.296 116 V C 0.196 176.164 176.094 -0.210 0.000 1.046 116 V CA -0.027 62.151 62.300 -0.203 0.000 1.066 116 V CB 1.083 32.595 31.823 -0.519 0.000 0.968 116 V HN 0.117 nan 8.190 nan 0.000 0.483 117 D N 3.652 123.926 120.400 -0.210 0.000 2.336 117 D HA 0.176 4.819 4.640 0.004 0.000 0.249 117 D C 0.849 177.019 176.300 -0.216 0.000 1.213 117 D CA -0.147 53.760 54.000 -0.155 0.000 0.870 117 D CB 1.807 42.543 40.800 -0.107 0.000 1.076 117 D HN 0.283 nan 8.370 nan 0.000 0.483 118 V N 3.959 123.773 119.914 -0.166 0.000 2.667 118 V HA -0.143 3.980 4.120 0.004 0.000 0.252 118 V C 1.990 178.021 176.094 -0.105 0.000 1.065 118 V CA 1.125 63.329 62.300 -0.161 0.000 1.083 118 V CB -0.510 31.280 31.823 -0.056 0.000 0.692 118 V HN 0.554 nan 8.190 nan 0.000 0.468 119 E N 0.605 120.760 120.200 -0.076 0.000 2.347 119 E HA -0.123 4.229 4.350 0.004 0.000 0.196 119 E C 1.855 178.421 176.600 -0.055 0.000 1.008 119 E CA 0.689 57.058 56.400 -0.051 0.000 0.852 119 E CB -0.046 29.632 29.700 -0.036 0.000 0.783 119 E HN 0.629 nan 8.360 nan 0.000 0.505 120 K N 0.522 120.874 120.400 -0.080 0.000 2.335 120 K HA 0.116 4.439 4.320 0.004 0.000 0.195 120 K C 0.638 177.192 176.600 -0.078 0.000 1.058 120 K CA -0.054 56.191 56.287 -0.070 0.000 0.988 120 K CB 0.685 33.142 32.500 -0.072 0.000 0.880 120 K HN -0.112 nan 8.250 nan 0.000 0.513 121 V N 3.206 123.037 119.914 -0.139 0.000 2.583 121 V HA -0.114 4.008 4.120 0.004 0.000 0.302 121 V C 0.683 176.782 176.094 0.010 0.000 1.033 121 V CA 1.085 63.301 62.300 -0.140 0.000 1.194 121 V CB 0.478 32.129 31.823 -0.288 0.000 0.879 121 V HN 0.437 nan 8.190 nan 0.000 0.482 122 S N 3.561 119.304 115.700 0.072 0.000 3.093 122 S HA 0.706 5.178 4.470 0.004 0.000 0.251 122 S C -0.321 174.442 174.600 0.271 0.000 0.905 122 S CA 0.160 58.458 58.200 0.163 0.000 1.124 122 S CB 0.749 63.999 63.200 0.084 0.000 1.124 122 S HN 1.442 nan 8.310 nan 0.000 0.574 123 A N 0.867 123.851 122.820 0.274 0.000 2.555 123 A HA 0.667 4.990 4.320 0.004 0.000 0.297 123 A C -1.575 176.069 177.584 0.100 0.000 1.060 123 A CA -0.524 51.670 52.037 0.262 0.000 0.710 123 A CB 0.726 19.834 19.000 0.180 0.000 1.282 123 A HN 0.550 nan 8.150 nan 0.000 0.399 124 F N 2.805 122.477 119.950 -0.464 0.000 2.329 124 F HA 0.380 4.910 4.527 0.005 0.000 0.362 124 F C 0.324 176.011 175.800 -0.189 0.000 1.113 124 F CA -0.008 57.698 58.000 -0.489 0.000 1.212 124 F CB 0.286 38.655 39.000 -1.052 0.000 1.509 124 F HN 0.630 nan 8.300 nan 0.000 0.546 125 E N 2.359 122.479 120.200 -0.134 0.000 2.316 125 E HA 0.104 4.457 4.350 0.004 0.000 0.258 125 E C -0.066 176.440 176.600 -0.157 0.000 0.952 125 E CA -0.745 55.594 56.400 -0.102 0.000 0.818 125 E CB 1.401 31.110 29.700 0.015 0.000 1.260 125 E HN 0.521 nan 8.360 nan 0.000 0.416 126 N N 0.588 119.203 118.700 -0.142 0.000 2.412 126 N HA 0.006 4.748 4.740 0.004 0.000 0.184 126 N C -1.257 174.126 175.510 -0.210 0.000 1.101 126 N CA -0.314 52.619 53.050 -0.195 0.000 0.881 126 N CB -0.070 38.327 38.487 -0.150 0.000 0.969 126 N HN 0.194 nan 8.380 nan 0.000 0.459 127 P HA -0.111 nan 4.420 nan 0.000 0.216 127 P C 0.385 177.403 177.300 -0.470 0.000 1.150 127 P CA 1.338 64.210 63.100 -0.381 0.000 0.837 127 P CB -0.026 31.350 31.700 -0.540 0.000 0.786 128 Y N -1.707 118.491 120.300 -0.169 0.000 2.301 128 Y HA -0.027 4.524 4.550 0.001 0.000 0.295 128 Y C 2.424 178.088 175.900 -0.394 0.000 1.126 128 Y CA 0.140 58.136 58.100 -0.175 0.000 1.154 128 Y CB -1.176 37.310 38.460 0.043 0.000 1.075 128 Y HN -0.365 nan 8.280 nan 0.000 0.534 129 V N 0.599 120.187 119.914 -0.543 0.000 2.370 129 V HA -0.339 3.783 4.120 0.004 0.000 0.252 129 V C 1.726 177.587 176.094 -0.389 0.000 1.068 129 V CA 2.273 64.050 62.300 -0.872 0.000 1.061 129 V CB -0.424 30.862 31.823 -0.896 0.000 0.656 129 V HN 0.440 nan 8.190 nan 0.000 0.455 130 D N -0.385 119.833 120.400 -0.302 0.000 2.137 130 D HA -0.021 4.621 4.640 0.004 0.000 0.202 130 D C 2.236 178.355 176.300 -0.301 0.000 0.970 130 D CA 1.450 55.315 54.000 -0.224 0.000 0.837 130 D CB -0.082 40.608 40.800 -0.185 0.000 0.981 130 D HN 0.430 nan 8.370 nan 0.000 0.475 131 A N 0.904 123.434 122.820 -0.483 0.000 1.898 131 A HA -0.108 4.214 4.320 0.004 0.000 0.216 131 A C 2.351 179.786 177.584 -0.249 0.000 1.181 131 A CA 0.782 52.337 52.037 -0.803 0.000 0.620 131 A CB -0.623 17.987 19.000 -0.649 0.000 0.819 131 A HN 0.197 nan 8.150 nan 0.000 0.442 132 I N -0.974 119.535 120.570 -0.102 0.000 2.394 132 I HA -0.222 3.951 4.170 0.004 0.000 0.251 132 I C 2.507 178.670 176.117 0.077 0.000 1.136 132 I CA 1.473 62.780 61.300 0.012 0.000 1.425 132 I CB -0.323 37.674 38.000 -0.004 0.000 1.079 132 I HN 0.335 nan 8.210 nan 0.000 0.425 133 K N 0.347 120.770 120.400 0.039 0.000 2.057 133 K HA -0.166 4.157 4.320 0.004 0.000 0.206 133 K C 2.396 179.095 176.600 0.164 0.000 1.050 133 K CA 1.536 57.886 56.287 0.106 0.000 0.935 133 K CB -0.079 32.444 32.500 0.039 0.000 0.715 133 K HN 0.063 nan 8.250 nan 0.000 0.439 134 S N 0.493 116.277 115.700 0.141 0.000 2.383 134 S HA -0.042 4.431 4.470 0.004 0.000 0.227 134 S C 1.828 176.580 174.600 0.254 0.000 1.026 134 S CA 0.822 59.165 58.200 0.238 0.000 0.981 134 S CB -0.131 63.337 63.200 0.447 0.000 0.818 134 S HN 0.210 nan 8.310 nan 0.000 0.472 135 L N 0.126 121.504 121.223 0.259 0.000 2.017 135 L HA -0.080 4.262 4.340 0.004 0.000 0.208 135 L C 2.373 179.431 176.870 0.315 0.000 1.073 135 L CA 1.521 56.527 54.840 0.275 0.000 0.745 135 L CB -0.534 41.682 42.059 0.261 0.000 0.894 135 L HN 0.559 nan 8.230 nan 0.000 0.432 136 W N 0.963 122.312 121.300 0.083 0.000 2.392 136 W HA -0.232 4.430 4.660 0.004 0.000 0.279 136 W C 2.099 178.648 176.519 0.050 0.000 1.225 136 W CA 1.355 58.726 57.345 0.044 0.000 1.233 136 W CB 0.021 29.483 29.460 0.003 0.000 1.122 136 W HN 0.296 nan 8.180 nan 0.000 0.561 137 N N 0.949 119.704 118.700 0.091 0.000 2.416 137 N HA -0.116 4.627 4.740 0.004 0.000 0.177 137 N C 0.099 175.641 175.510 0.054 0.000 1.036 137 N CA 0.681 53.733 53.050 0.002 0.000 0.901 137 N CB -0.589 37.947 38.487 0.082 0.000 0.976 137 N HN -0.162 nan 8.380 nan 0.000 0.444 138 D N 0.595 121.077 120.400 0.137 0.000 2.434 138 D HA -0.003 4.639 4.640 0.004 0.000 0.252 138 D C -1.627 174.674 176.300 0.002 0.000 1.185 138 D CA -1.447 52.650 54.000 0.162 0.000 0.886 138 D CB 1.301 42.226 40.800 0.209 0.000 1.148 138 D HN 0.154 nan 8.370 nan 0.000 0.483 139 P HA -0.102 nan 4.420 nan 0.000 0.218 139 P C 1.255 178.494 177.300 -0.101 0.000 1.146 139 P CA 1.151 64.191 63.100 -0.100 0.000 0.813 139 P CB 0.178 31.808 31.700 -0.118 0.000 0.778 140 G N 0.069 108.808 108.800 -0.102 0.000 2.459 140 G HA2 -0.241 3.721 3.960 0.004 0.000 0.217 140 G HA3 -0.241 3.721 3.960 0.004 0.000 0.217 140 G C 1.450 176.297 174.900 -0.088 0.000 1.183 140 G CA 0.487 45.519 45.100 -0.114 0.000 0.776 140 G HN 0.163 nan 8.290 nan 0.000 0.552 141 I N 0.748 121.310 120.570 -0.013 0.000 2.394 141 I HA -0.096 4.077 4.170 0.004 0.000 0.251 141 I C 2.817 178.961 176.117 0.044 0.000 1.136 141 I CA 0.963 62.297 61.300 0.056 0.000 1.425 141 I CB -0.666 37.447 38.000 0.189 0.000 1.079 141 I HN 0.268 nan 8.210 nan 0.000 0.425 142 Q N 0.262 120.017 119.800 -0.075 0.000 2.049 142 Q HA -0.225 4.118 4.340 0.004 0.000 0.198 142 Q C 2.027 178.036 176.000 0.016 0.000 0.971 142 Q CA 1.265 57.001 55.803 -0.111 0.000 0.833 142 Q CB -0.302 28.282 28.738 -0.256 0.000 0.896 142 Q HN 0.479 nan 8.270 nan 0.000 0.434 143 E N 0.894 121.077 120.200 -0.028 0.000 2.086 143 E HA -0.213 4.140 4.350 0.004 0.000 0.200 143 E C 2.077 178.690 176.600 0.022 0.000 1.012 143 E CA 1.779 58.166 56.400 -0.021 0.000 0.812 143 E CB -0.732 28.937 29.700 -0.052 0.000 0.743 143 E HN 0.347 nan 8.360 nan 0.000 0.453 144 C N -0.343 118.981 119.300 0.041 0.000 2.429 144 C HA -0.140 4.323 4.460 0.004 0.000 0.277 144 C C 2.627 177.772 174.990 0.257 0.000 1.262 144 C CA 1.199 60.278 59.018 0.101 0.000 1.733 144 C CB -1.542 26.219 27.740 0.035 0.000 2.010 144 C HN 0.696 nan 8.230 nan 0.000 0.483 145 Y N 1.552 121.943 120.300 0.153 0.000 2.242 145 Y HA -0.069 4.484 4.550 0.005 0.000 0.291 145 Y C 2.049 177.997 175.900 0.079 0.000 1.137 145 Y CA 2.235 60.451 58.100 0.192 0.000 1.181 145 Y CB -0.503 38.081 38.460 0.207 0.000 0.989 145 Y HN 0.326 nan 8.280 nan 0.000 0.527 146 D N 0.263 120.670 120.400 0.012 0.000 2.218 146 D HA -0.108 4.534 4.640 0.004 0.000 0.204 146 D C 1.091 177.284 176.300 -0.177 0.000 0.976 146 D CA 1.184 55.092 54.000 -0.153 0.000 0.853 146 D CB -0.172 40.566 40.800 -0.104 0.000 0.939 146 D HN 0.383 nan 8.370 nan 0.000 0.481 147 R N 0.837 121.301 120.500 -0.060 0.000 2.978 147 R HA 0.160 4.502 4.340 0.004 0.000 0.298 147 R C 1.704 177.984 176.300 -0.032 0.000 1.296 147 R CA -0.180 55.912 56.100 -0.013 0.000 1.181 147 R CB 0.205 30.543 30.300 0.064 0.000 1.348 147 R HN 0.180 nan 8.270 nan 0.000 0.585 148 R N 0.813 121.167 120.500 -0.242 0.000 2.148 148 R HA -0.120 4.222 4.340 0.004 0.000 0.227 148 R C 1.836 177.807 176.300 -0.549 0.000 1.103 148 R CA 1.061 56.830 56.100 -0.551 0.000 0.983 148 R CB -0.282 29.666 30.300 -0.587 0.000 0.874 148 R HN 0.149 nan 8.270 nan 0.000 0.451 149 R N 1.530 121.869 120.500 -0.268 0.000 2.174 149 R HA -0.189 4.154 4.340 0.004 0.000 0.253 149 R C 0.792 177.024 176.300 -0.114 0.000 1.165 149 R CA 2.252 58.248 56.100 -0.172 0.000 0.984 149 R CB -0.197 30.052 30.300 -0.085 0.000 0.873 149 R HN 0.549 nan 8.270 nan 0.000 0.456 150 E N -0.798 119.378 120.200 -0.039 0.000 2.502 150 E HA -0.023 4.330 4.350 0.004 0.000 0.194 150 E C -0.474 176.270 176.600 0.241 0.000 1.062 150 E CA 0.208 56.677 56.400 0.114 0.000 0.867 150 E CB 0.136 29.944 29.700 0.180 0.000 0.888 150 E HN 0.477 nan 8.360 nan 0.000 0.510 151 Y N -2.676 117.631 120.300 0.011 0.000 2.853 151 Y HA 0.357 4.909 4.550 0.004 0.000 0.326 151 Y C -1.131 174.785 175.900 0.027 0.000 1.384 151 Y CA -1.565 56.549 58.100 0.023 0.000 1.077 151 Y CB 0.566 39.044 38.460 0.030 0.000 1.395 151 Y HN -0.360 nan 8.280 nan 0.000 0.451 152 Q N 2.247 122.154 119.800 0.177 0.000 2.503 152 Q HA 0.409 4.752 4.340 0.004 0.000 0.227 152 Q C -1.508 174.558 176.000 0.110 0.000 1.109 152 Q CA -0.249 55.599 55.803 0.074 0.000 0.922 152 Q CB 1.396 30.192 28.738 0.096 0.000 1.249 152 Q HN 0.697 nan 8.270 nan 0.000 0.530 153 L N 0.448 121.655 121.223 -0.028 0.000 2.346 153 L HA 0.543 4.886 4.340 0.004 0.000 0.274 153 L C 0.040 176.931 176.870 0.036 0.000 1.007 153 L CA -0.253 54.619 54.840 0.054 0.000 0.818 153 L CB 2.133 44.200 42.059 0.014 0.000 1.284 153 L HN 0.368 nan 8.230 nan 0.000 0.424 154 S N 1.483 117.235 115.700 0.087 0.000 2.641 154 S HA 0.216 4.689 4.470 0.004 0.000 0.261 154 S C 0.468 175.124 174.600 0.094 0.000 1.257 154 S CA 0.365 58.613 58.200 0.080 0.000 0.983 154 S CB 0.604 63.860 63.200 0.093 0.000 0.990 154 S HN 0.837 nan 8.310 nan 0.000 0.572 155 D N 0.169 120.619 120.400 0.083 0.000 2.277 155 D HA 0.132 4.774 4.640 0.004 0.000 0.209 155 D C 1.147 177.506 176.300 0.097 0.000 0.970 155 D CA 0.345 54.395 54.000 0.083 0.000 0.874 155 D CB 0.047 40.876 40.800 0.049 0.000 0.982 155 D HN 0.298 nan 8.370 nan 0.000 0.504 156 S N 0.069 115.825 115.700 0.092 0.000 2.660 156 S HA -0.014 4.458 4.470 0.004 0.000 0.227 156 S C 1.865 176.548 174.600 0.138 0.000 0.948 156 S CA 0.315 58.556 58.200 0.068 0.000 0.948 156 S CB -0.292 62.928 63.200 0.034 0.000 0.779 156 S HN 0.439 nan 8.310 nan 0.000 0.487 157 T N 1.075 115.712 114.554 0.140 0.000 2.684 157 T HA -0.130 4.222 4.350 0.004 0.000 0.267 157 T C 1.721 176.359 174.700 -0.104 0.000 1.036 157 T CA 1.079 63.210 62.100 0.051 0.000 1.148 157 T CB -0.274 68.647 68.868 0.089 0.000 0.863 157 T HN 0.297 nan 8.240 nan 0.000 0.436 158 K N -0.126 120.278 120.400 0.007 0.000 2.009 158 K HA -0.171 4.151 4.320 0.004 0.000 0.210 158 K C 2.252 178.832 176.600 -0.034 0.000 1.049 158 K CA 1.668 57.952 56.287 -0.006 0.000 0.929 158 K CB -0.506 32.103 32.500 0.181 0.000 0.714 158 K HN 0.465 nan 8.250 nan 0.000 0.440 159 Y N 0.082 120.294 120.300 -0.146 0.000 2.241 159 Y HA -0.304 4.249 4.550 0.004 0.000 0.286 159 Y C 1.426 177.128 175.900 -0.329 0.000 1.166 159 Y CA 1.751 59.698 58.100 -0.255 0.000 1.203 159 Y CB -0.066 38.164 38.460 -0.383 0.000 0.977 159 Y HN 0.172 nan 8.280 nan 0.000 0.529 160 Y N -1.428 118.778 120.300 -0.157 0.000 2.266 160 Y HA 0.005 4.559 4.550 0.006 0.000 0.294 160 Y C 2.320 177.988 175.900 -0.386 0.000 1.127 160 Y CA 0.756 58.685 58.100 -0.285 0.000 1.140 160 Y CB -0.721 37.622 38.460 -0.194 0.000 1.071 160 Y HN -0.050 nan 8.280 nan 0.000 0.525 161 L N 0.185 121.182 121.223 -0.377 0.000 2.131 161 L HA -0.231 4.111 4.340 0.004 0.000 0.210 161 L C 1.832 178.358 176.870 -0.574 0.000 1.092 161 L CA 1.096 55.470 54.840 -0.777 0.000 0.759 161 L CB -0.463 40.532 42.059 -1.773 0.000 0.903 161 L HN 0.348 nan 8.230 nan 0.000 0.435 162 N N 0.045 118.603 118.700 -0.237 0.000 2.058 162 N HA -0.157 4.585 4.740 0.004 0.000 0.191 162 N C 0.765 176.253 175.510 -0.037 0.000 1.037 162 N CA 1.289 54.374 53.050 0.058 0.000 0.848 162 N CB -0.177 38.351 38.487 0.068 0.000 1.021 162 N HN 0.188 nan 8.380 nan 0.000 0.422 163 D N 0.880 121.191 120.400 -0.148 0.000 3.060 163 D HA 0.169 4.811 4.640 0.004 0.000 0.245 163 D C 1.444 177.664 176.300 -0.134 0.000 1.274 163 D CA -0.128 53.781 54.000 -0.152 0.000 0.864 163 D CB -0.252 40.392 40.800 -0.261 0.000 1.073 163 D HN 0.158 nan 8.370 nan 0.000 0.473 164 L N -0.125 121.040 121.223 -0.097 0.000 1.994 164 L HA -0.177 4.166 4.340 0.004 0.000 0.208 164 L C 1.782 178.631 176.870 -0.035 0.000 1.071 164 L CA 1.074 55.873 54.840 -0.069 0.000 0.745 164 L CB 0.007 42.059 42.059 -0.011 0.000 0.892 164 L HN 0.053 nan 8.230 nan 0.000 0.431 165 D N -0.529 119.860 120.400 -0.017 0.000 2.172 165 D HA -0.236 4.406 4.640 0.004 0.000 0.196 165 D C 2.243 178.535 176.300 -0.014 0.000 0.999 165 D CA 1.064 55.060 54.000 -0.007 0.000 0.856 165 D CB -0.112 40.687 40.800 -0.002 0.000 0.934 165 D HN 0.175 nan 8.370 nan 0.000 0.453 166 R N 0.285 120.758 120.500 -0.044 0.000 2.073 166 R HA -0.061 4.281 4.340 0.004 0.000 0.229 166 R C 2.199 178.407 176.300 -0.153 0.000 1.120 166 R CA 0.650 56.728 56.100 -0.036 0.000 0.967 166 R CB -0.219 30.064 30.300 -0.029 0.000 0.862 166 R HN 0.060 nan 8.270 nan 0.000 0.436 167 V N 0.888 120.588 119.914 -0.357 0.000 2.358 167 V HA -0.181 3.942 4.120 0.004 0.000 0.246 167 V C 2.427 178.430 176.094 -0.151 0.000 1.047 167 V CA 1.848 63.719 62.300 -0.715 0.000 1.035 167 V CB -0.540 30.936 31.823 -0.579 0.000 0.658 167 V HN 0.460 nan 8.190 nan 0.000 0.452 168 A N -0.218 122.627 122.820 0.041 0.000 2.019 168 A HA -0.181 4.141 4.320 0.004 0.000 0.219 168 A C 1.199 178.849 177.584 0.110 0.000 1.164 168 A CA 1.043 53.186 52.037 0.177 0.000 0.644 168 A CB -0.653 18.399 19.000 0.088 0.000 0.805 168 A HN 0.615 nan 8.150 nan 0.000 0.449 169 D N 0.179 120.637 120.400 0.096 0.000 2.752 169 D HA -0.020 4.622 4.640 0.004 0.000 0.225 169 D C -1.062 175.351 176.300 0.188 0.000 1.104 169 D CA -0.627 53.447 54.000 0.124 0.000 0.832 169 D CB 0.720 41.604 40.800 0.139 0.000 1.161 169 D HN 0.142 nan 8.370 nan 0.000 0.505 170 P HA -0.112 nan 4.420 nan 0.000 0.221 170 P C 0.158 177.562 177.300 0.173 0.000 1.145 170 P CA 0.798 63.992 63.100 0.156 0.000 0.795 170 P CB 0.140 31.897 31.700 0.095 0.000 0.775 171 S N -1.930 113.864 115.700 0.156 0.000 2.622 171 S HA 0.070 4.543 4.470 0.004 0.000 0.236 171 S C 0.325 175.018 174.600 0.155 0.000 0.956 171 S CA -0.712 57.563 58.200 0.125 0.000 0.971 171 S CB -1.092 62.159 63.200 0.085 0.000 0.782 171 S HN 0.071 nan 8.310 nan 0.000 0.468 172 Y N 2.507 122.860 120.300 0.088 0.000 2.597 172 Y HA 0.407 4.958 4.550 0.002 0.000 0.336 172 Y C -0.342 175.575 175.900 0.028 0.000 1.216 172 Y CA -1.016 57.129 58.100 0.075 0.000 1.463 172 Y CB 0.281 38.824 38.460 0.139 0.000 1.303 172 Y HN 0.280 nan 8.280 nan 0.000 0.576 173 L N 9.153 129.988 121.223 -0.645 0.000 2.568 173 L HA 0.480 4.823 4.340 0.004 0.000 0.262 173 L C -2.756 173.682 176.870 -0.720 0.000 0.980 173 L CA -1.955 52.494 54.840 -0.651 0.000 0.882 173 L CB 1.484 43.384 42.059 -0.265 0.000 1.198 173 L HN 0.512 nan 8.230 nan 0.000 0.425 174 P HA 0.057 nan 4.420 nan 0.000 0.263 174 P C -0.407 176.789 177.300 -0.173 0.000 1.175 174 P CA 0.146 63.008 63.100 -0.397 0.000 0.761 174 P CB 0.431 32.010 31.700 -0.203 0.000 0.794 175 T N -0.680 113.871 114.554 -0.005 0.000 2.899 175 T HA 0.069 4.421 4.350 0.004 0.000 0.295 175 T C 1.244 175.906 174.700 -0.063 0.000 1.033 175 T CA -0.518 61.575 62.100 -0.012 0.000 1.084 175 T CB 0.815 69.723 68.868 0.067 0.000 0.979 175 T HN 0.482 nan 8.240 nan 0.000 0.532 176 Q N 0.370 120.116 119.800 -0.091 0.000 2.156 176 Q HA -0.330 4.012 4.340 0.004 0.000 0.211 176 Q C 2.214 178.135 176.000 -0.132 0.000 0.995 176 Q CA 2.229 57.951 55.803 -0.135 0.000 0.877 176 Q CB -0.206 28.490 28.738 -0.070 0.000 0.920 176 Q HN 0.858 nan 8.270 nan 0.000 0.416 177 Q N 0.564 120.326 119.800 -0.064 0.000 2.050 177 Q HA -0.181 4.161 4.340 0.004 0.000 0.202 177 Q C 1.362 177.309 176.000 -0.087 0.000 0.980 177 Q CA 2.189 57.939 55.803 -0.088 0.000 0.840 177 Q CB -0.167 28.555 28.738 -0.027 0.000 0.898 177 Q HN 0.459 nan 8.270 nan 0.000 0.424 178 D N -0.900 119.560 120.400 0.100 0.000 2.106 178 D HA -0.159 4.484 4.640 0.004 0.000 0.191 178 D C 1.880 178.257 176.300 0.128 0.000 0.997 178 D CA 1.543 55.708 54.000 0.275 0.000 0.834 178 D CB -0.420 40.622 40.800 0.402 0.000 0.956 178 D HN 0.155 nan 8.370 nan 0.000 0.448 179 V N 0.810 120.659 119.914 -0.107 0.000 2.332 179 V HA -0.220 3.902 4.120 0.004 0.000 0.248 179 V C 2.563 178.530 176.094 -0.211 0.000 1.055 179 V CA 1.180 63.265 62.300 -0.358 0.000 1.038 179 V CB -0.415 30.850 31.823 -0.930 0.000 0.651 179 V HN 0.235 nan 8.190 nan 0.000 0.450 180 L N -0.697 120.413 121.223 -0.188 0.000 2.141 180 L HA -0.078 4.265 4.340 0.004 0.000 0.209 180 L C 2.427 179.243 176.870 -0.091 0.000 1.094 180 L CA 1.269 56.030 54.840 -0.132 0.000 0.763 180 L CB -0.359 41.610 42.059 -0.150 0.000 0.908 180 L HN 0.236 nan 8.230 nan 0.000 0.437 181 R N -0.167 120.268 120.500 -0.109 0.000 2.317 181 R HA 0.098 4.440 4.340 0.004 0.000 0.208 181 R C 0.523 176.898 176.300 0.125 0.000 0.914 181 R CA -0.046 55.984 56.100 -0.118 0.000 1.060 181 R CB 0.045 30.061 30.300 -0.473 0.000 1.015 181 R HN 0.235 nan 8.270 nan 0.000 0.498 182 V N 0.143 120.185 119.914 0.214 0.000 3.546 182 V HA 0.343 4.465 4.120 0.004 0.000 0.296 182 V C -0.029 176.157 176.094 0.152 0.000 1.082 182 V CA -0.731 61.721 62.300 0.253 0.000 1.086 182 V CB 1.104 33.079 31.823 0.252 0.000 1.174 182 V HN 0.083 nan 8.190 nan 0.000 0.464 183 R N 1.204 121.770 120.500 0.109 0.000 2.797 183 R HA 0.584 4.927 4.340 0.004 0.000 0.274 183 R C -1.999 174.324 176.300 0.039 0.000 1.652 183 R CA -0.297 55.848 56.100 0.075 0.000 1.175 183 R CB 0.864 31.215 30.300 0.086 0.000 1.283 183 R HN 0.713 nan 8.270 nan 0.000 0.513 184 V N 6.957 126.885 119.914 0.024 0.000 2.304 184 V HA 0.481 4.604 4.120 0.004 0.000 0.278 184 V C -1.798 174.311 176.094 0.024 0.000 1.018 184 V CA -1.460 60.841 62.300 0.001 0.000 0.814 184 V CB 1.615 33.408 31.823 -0.050 0.000 1.021 184 V HN 0.691 nan 8.190 nan 0.000 0.440 185 P HA 0.251 nan 4.420 nan 0.000 0.276 185 P C -0.222 177.110 177.300 0.053 0.000 1.230 185 P CA -0.099 63.029 63.100 0.048 0.000 0.776 185 P CB 0.737 32.466 31.700 0.049 0.000 0.888 186 T N 1.294 115.890 114.554 0.070 0.000 2.817 186 T HA 0.429 4.782 4.350 0.004 0.000 0.293 186 T C 0.405 175.158 174.700 0.088 0.000 0.964 186 T CA -0.310 61.839 62.100 0.082 0.000 1.085 186 T CB 0.187 69.116 68.868 0.102 0.000 0.921 186 T HN 0.556 nan 8.240 nan 0.000 0.502 187 T N -0.444 114.156 114.554 0.078 0.000 3.305 187 T HA 0.677 5.029 4.350 0.004 0.000 0.348 187 T C -0.064 174.681 174.700 0.075 0.000 1.394 187 T CA -0.742 61.406 62.100 0.080 0.000 1.549 187 T CB 0.194 69.097 68.868 0.058 0.000 0.962 187 T HN 1.102 nan 8.240 nan 0.000 0.609 188 G N 1.696 110.552 108.800 0.094 0.000 2.368 188 G HA2 0.382 4.344 3.960 0.004 0.000 0.301 188 G HA3 0.382 4.344 3.960 0.004 0.000 0.301 188 G C -1.227 173.720 174.900 0.077 0.000 1.640 188 G CA -1.118 44.028 45.100 0.076 0.000 0.941 188 G HN 0.651 nan 8.290 nan 0.000 0.695 189 I N 1.854 122.463 120.570 0.065 0.000 2.281 189 I HA 0.304 4.476 4.170 0.004 0.000 0.293 189 I C -0.285 175.807 176.117 -0.042 0.000 1.085 189 I CA -0.383 60.941 61.300 0.040 0.000 1.257 189 I CB 0.505 38.553 38.000 0.079 0.000 1.430 189 I HN 0.247 nan 8.210 nan 0.000 0.489 190 I N 6.002 126.507 120.570 -0.109 0.000 2.339 190 I HA 0.283 4.456 4.170 0.004 0.000 0.290 190 I C 0.154 175.891 176.117 -0.633 0.000 0.994 190 I CA -0.539 60.575 61.300 -0.310 0.000 1.191 190 I CB 1.056 38.901 38.000 -0.258 0.000 1.343 190 I HN 0.522 nan 8.210 nan 0.000 0.458 191 E N 5.366 125.227 120.200 -0.565 0.000 2.216 191 E HA 0.480 4.832 4.350 0.004 0.000 0.279 191 E C -1.602 174.594 176.600 -0.673 0.000 0.997 191 E CA -0.720 55.377 56.400 -0.504 0.000 0.817 191 E CB 1.057 30.629 29.700 -0.214 0.000 1.096 191 E HN 0.533 nan 8.360 nan 0.000 0.393 192 Y N 2.344 122.563 120.300 -0.135 0.000 2.376 192 Y HA 0.317 4.869 4.550 0.004 0.000 0.326 192 Y C -2.233 173.387 175.900 -0.466 0.000 0.970 192 Y CA -2.678 55.233 58.100 -0.314 0.000 1.248 192 Y CB 1.588 39.867 38.460 -0.303 0.000 1.117 192 Y HN 0.505 nan 8.280 nan 0.000 0.476 193 P HA 0.322 nan 4.420 nan 0.000 0.279 193 P C -1.031 175.957 177.300 -0.520 0.000 1.252 193 P CA -0.395 62.548 63.100 -0.260 0.000 0.811 193 P CB 1.161 32.787 31.700 -0.123 0.000 1.035 194 F N -0.132 119.871 119.950 0.088 0.000 2.730 194 F HA 0.179 4.708 4.527 0.004 0.000 0.335 194 F C 0.265 176.120 175.800 0.093 0.000 1.212 194 F CA -0.858 57.175 58.000 0.054 0.000 1.016 194 F CB 1.526 40.507 39.000 -0.031 0.000 1.290 194 F HN 0.178 nan 8.300 nan 0.000 0.495 195 D N 3.861 124.415 120.400 0.256 0.000 2.425 195 D HA 0.379 5.022 4.640 0.004 0.000 0.247 195 D C -1.179 175.242 176.300 0.201 0.000 1.147 195 D CA 0.407 54.523 54.000 0.193 0.000 0.879 195 D CB 1.184 42.062 40.800 0.130 0.000 1.179 195 D HN 0.396 nan 8.370 nan 0.000 0.456 196 L N 3.951 125.297 121.223 0.204 0.000 2.753 196 L HA 0.200 4.543 4.340 0.004 0.000 0.259 196 L C -1.256 175.729 176.870 0.191 0.000 0.958 196 L CA -0.250 54.707 54.840 0.196 0.000 0.955 196 L CB 1.048 43.183 42.059 0.126 0.000 1.317 196 L HN 0.478 nan 8.230 nan 0.000 0.436 197 Q N 3.386 123.271 119.800 0.141 0.000 2.453 197 Q HA -0.213 4.130 4.340 0.004 0.000 0.330 197 Q C 0.809 176.870 176.000 0.102 0.000 1.417 197 Q CA 1.053 56.923 55.803 0.111 0.000 0.902 197 Q CB -1.784 27.023 28.738 0.116 0.000 1.154 197 Q HN 0.968 nan 8.270 nan 0.000 0.395 198 S N -3.147 112.605 115.700 0.086 0.000 3.017 198 S HA -0.214 4.258 4.470 0.004 0.000 0.283 198 S C 0.303 174.941 174.600 0.064 0.000 1.304 198 S CA 1.167 59.405 58.200 0.063 0.000 1.224 198 S CB -0.472 62.752 63.200 0.041 0.000 1.480 198 S HN 0.400 nan 8.310 nan 0.000 0.698 199 V N 1.775 121.753 119.914 0.108 0.000 2.495 199 V HA 0.518 4.641 4.120 0.004 0.000 0.298 199 V C 0.170 176.360 176.094 0.159 0.000 1.031 199 V CA -0.680 61.672 62.300 0.088 0.000 0.871 199 V CB 1.808 33.697 31.823 0.110 0.000 0.988 199 V HN 0.321 nan 8.190 nan 0.000 0.432 200 I N 4.360 124.969 120.570 0.066 0.000 2.396 200 I HA 0.394 4.567 4.170 0.004 0.000 0.292 200 I C -0.881 175.283 176.117 0.078 0.000 0.999 200 I CA -0.064 61.311 61.300 0.126 0.000 1.310 200 I CB 0.939 38.969 38.000 0.051 0.000 1.404 200 I HN 0.409 nan 8.210 nan 0.000 0.496 201 F N 4.877 124.879 119.950 0.087 0.000 2.375 201 F HA 0.424 4.954 4.527 0.004 0.000 0.361 201 F C 0.512 176.367 175.800 0.091 0.000 1.117 201 F CA -0.659 57.404 58.000 0.106 0.000 1.037 201 F CB 1.122 40.227 39.000 0.175 0.000 1.192 201 F HN 0.330 nan 8.300 nan 0.000 0.452 202 R N 4.556 125.154 120.500 0.163 0.000 2.235 202 R HA 0.389 4.732 4.340 0.004 0.000 0.338 202 R C -0.772 175.597 176.300 0.115 0.000 1.087 202 R CA -0.284 55.868 56.100 0.088 0.000 0.948 202 R CB 0.283 30.596 30.300 0.022 0.000 1.099 202 R HN 0.484 nan 8.270 nan 0.000 0.483 203 M N 4.939 124.620 119.600 0.135 0.000 2.069 203 M HA 0.194 4.677 4.480 0.004 0.000 0.349 203 M C -0.654 175.723 176.300 0.128 0.000 1.194 203 M CA -0.654 54.752 55.300 0.175 0.000 1.081 203 M CB 1.363 34.124 32.600 0.270 0.000 1.500 203 M HN 0.204 nan 8.290 nan 0.000 0.438 204 V N 3.116 123.074 119.914 0.074 0.000 2.498 204 V HA 0.132 4.255 4.120 0.004 0.000 0.279 204 V C -0.056 176.059 176.094 0.035 0.000 1.048 204 V CA -0.245 62.070 62.300 0.025 0.000 0.967 204 V CB 1.449 33.281 31.823 0.014 0.000 0.988 204 V HN 0.650 nan 8.190 nan 0.000 0.473 205 D N 3.910 124.342 120.400 0.053 0.000 2.453 205 D HA 0.465 5.108 4.640 0.004 0.000 0.238 205 D C -0.330 175.987 176.300 0.029 0.000 1.088 205 D CA -0.232 53.818 54.000 0.083 0.000 0.854 205 D CB 1.558 42.523 40.800 0.276 0.000 1.076 205 D HN 0.441 nan 8.370 nan 0.000 0.533 206 V N 1.489 121.369 119.914 -0.056 0.000 2.973 206 V HA 0.943 5.065 4.120 0.004 0.000 0.314 206 V C 1.141 177.300 176.094 0.108 0.000 1.066 206 V CA -0.490 61.785 62.300 -0.041 0.000 1.021 206 V CB 1.134 32.695 31.823 -0.437 0.000 1.076 206 V HN 0.427 nan 8.190 nan 0.000 0.462 207 G N 0.442 109.432 108.800 0.316 0.000 2.647 207 G HA2 0.452 4.414 3.960 0.004 0.000 0.271 207 G HA3 0.452 4.414 3.960 0.004 0.000 0.271 207 G C 0.751 175.923 174.900 0.455 0.000 1.300 207 G CA -0.024 45.281 45.100 0.342 0.000 0.997 207 G HN 1.632 nan 8.290 nan 0.000 0.533 208 G N -1.952 107.044 108.800 0.326 0.000 2.408 208 G HA2 0.211 4.174 3.960 0.004 0.000 0.190 208 G HA3 0.211 4.174 3.960 0.004 0.000 0.190 208 G C 0.516 175.536 174.900 0.199 0.000 1.377 208 G CA -0.064 45.226 45.100 0.317 0.000 0.690 208 G HN 0.531 nan 8.290 nan 0.000 1.014 209 Q N 0.658 120.531 119.800 0.121 0.000 2.394 209 Q HA 0.495 4.838 4.340 0.004 0.000 0.248 209 Q C 1.442 177.441 176.000 -0.002 0.000 0.992 209 Q CA -0.137 55.703 55.803 0.061 0.000 0.888 209 Q CB 1.093 29.862 28.738 0.051 0.000 1.257 209 Q HN 0.200 nan 8.270 nan 0.000 0.462 210 R N 0.467 120.953 120.500 -0.023 0.000 2.140 210 R HA -0.263 4.080 4.340 0.004 0.000 0.250 210 R C 1.840 178.079 176.300 -0.102 0.000 1.150 210 R CA 1.902 57.954 56.100 -0.080 0.000 0.966 210 R CB -0.378 29.896 30.300 -0.044 0.000 0.869 210 R HN 0.662 nan 8.270 nan 0.000 0.445 211 S N 0.792 116.463 115.700 -0.049 0.000 2.389 211 S HA -0.191 4.281 4.470 0.004 0.000 0.231 211 S C 1.459 176.026 174.600 -0.055 0.000 1.052 211 S CA 1.597 59.775 58.200 -0.037 0.000 1.053 211 S CB -0.182 63.016 63.200 -0.003 0.000 0.886 211 S HN 0.394 nan 8.310 nan 0.000 0.456 212 E N 0.460 120.623 120.200 -0.060 0.000 2.415 212 E HA 0.133 4.486 4.350 0.004 0.000 0.197 212 E C 1.844 178.319 176.600 -0.208 0.000 1.007 212 E CA 0.017 56.397 56.400 -0.033 0.000 0.890 212 E CB -0.106 29.659 29.700 0.108 0.000 0.891 212 E HN 0.498 nan 8.360 nan 0.000 0.496 213 R N 0.805 121.008 120.500 -0.495 0.000 2.237 213 R HA 0.054 4.396 4.340 0.004 0.000 0.219 213 R C 2.201 178.091 176.300 -0.684 0.000 1.080 213 R CA 0.369 55.779 56.100 -1.150 0.000 0.995 213 R CB -0.003 29.618 30.300 -1.132 0.000 0.875 213 R HN 0.032 nan 8.270 nan 0.000 0.462 214 R N 1.292 121.589 120.500 -0.337 0.000 2.097 214 R HA -0.168 4.175 4.340 0.004 0.000 0.236 214 R C 1.977 178.204 176.300 -0.121 0.000 1.135 214 R CA 1.615 57.596 56.100 -0.199 0.000 0.934 214 R CB -0.358 29.883 30.300 -0.098 0.000 0.846 214 R HN 0.221 nan 8.270 nan 0.000 0.431 215 K N -0.355 120.063 120.400 0.029 0.000 2.127 215 K HA -0.212 4.110 4.320 0.004 0.000 0.208 215 K C 1.957 178.715 176.600 0.263 0.000 1.047 215 K CA 1.800 58.236 56.287 0.248 0.000 0.927 215 K CB -0.270 32.385 32.500 0.257 0.000 0.716 215 K HN 0.222 nan 8.250 nan 0.000 0.450 216 W N 0.958 122.240 121.300 -0.030 0.000 2.290 216 W HA -0.199 4.463 4.660 0.004 0.000 0.311 216 W C 2.013 178.304 176.519 -0.380 0.000 1.238 216 W CA 0.531 57.868 57.345 -0.013 0.000 1.255 216 W CB -1.075 28.448 29.460 0.106 0.000 1.145 216 W HN 0.120 nan 8.180 nan 0.000 0.506 217 I N -0.216 120.015 120.570 -0.565 0.000 2.530 217 I HA -0.307 3.866 4.170 0.004 0.000 0.257 217 I C 2.296 178.184 176.117 -0.381 0.000 1.179 217 I CA 1.433 62.130 61.300 -1.004 0.000 1.440 217 I CB -0.312 37.246 38.000 -0.735 0.000 1.087 217 I HN -0.008 nan 8.210 nan 0.000 0.440 218 H N -0.215 118.844 119.070 -0.018 0.000 2.546 218 H HA 0.026 4.584 4.556 0.004 0.000 0.277 218 H C 1.354 176.765 175.328 0.139 0.000 1.004 218 H CA 1.056 57.146 56.048 0.071 0.000 1.231 218 H CB -0.283 29.512 29.762 0.055 0.000 1.382 218 H HN 0.546 nan 8.280 nan 0.000 0.580 219 C N -1.311 118.179 119.300 0.317 0.000 2.667 219 C HA 0.435 4.897 4.460 0.004 0.000 0.261 219 C C 0.814 176.150 174.990 0.576 0.000 1.590 219 C CA -0.849 58.373 59.018 0.339 0.000 1.668 219 C CB -2.158 25.732 27.740 0.250 0.000 2.962 219 C HN 0.205 nan 8.230 nan 0.000 0.525 220 F N 0.661 120.770 119.950 0.266 0.000 2.647 220 F HA 0.209 4.738 4.527 0.004 0.000 0.300 220 F C 1.950 177.901 175.800 0.252 0.000 1.106 220 F CA -0.359 57.867 58.000 0.378 0.000 1.313 220 F CB 0.374 39.678 39.000 0.506 0.000 1.007 220 F HN 0.437 nan 8.300 nan 0.000 0.536 221 E N 0.644 121.022 120.200 0.296 0.000 2.004 221 E HA -0.143 4.209 4.350 0.004 0.000 0.193 221 E C 0.747 177.381 176.600 0.056 0.000 0.985 221 E CA 0.664 57.129 56.400 0.109 0.000 0.832 221 E CB -0.058 29.687 29.700 0.075 0.000 0.787 221 E HN -0.003 nan 8.360 nan 0.000 0.466 222 N N 0.981 119.719 118.700 0.063 0.000 3.114 222 N HA 0.115 4.857 4.740 0.004 0.000 0.289 222 N C -1.581 173.972 175.510 0.072 0.000 1.519 222 N CA -0.101 52.975 53.050 0.043 0.000 1.026 222 N CB 0.528 39.021 38.487 0.009 0.000 1.306 222 N HN -0.150 nan 8.380 nan 0.000 0.495 223 V N 1.493 121.485 119.914 0.130 0.000 2.530 223 V HA 0.166 4.288 4.120 0.004 0.000 0.282 223 V C 1.360 177.513 176.094 0.099 0.000 1.048 223 V CA -0.034 62.346 62.300 0.133 0.000 0.997 223 V CB 1.249 33.198 31.823 0.211 0.000 0.987 223 V HN 0.437 nan 8.190 nan 0.000 0.477 224 T N 2.221 116.806 114.554 0.052 0.000 3.033 224 T HA 0.113 4.466 4.350 0.004 0.000 0.248 224 T C 0.549 175.271 174.700 0.037 0.000 1.040 224 T CA 0.550 62.670 62.100 0.032 0.000 1.133 224 T CB 0.272 69.134 68.868 -0.010 0.000 0.895 224 T HN 0.596 nan 8.240 nan 0.000 0.465 225 S N 0.422 116.139 115.700 0.029 0.000 2.535 225 S HA 0.507 4.979 4.470 0.004 0.000 0.272 225 S C -1.599 172.986 174.600 -0.024 0.000 1.149 225 S CA -0.737 57.474 58.200 0.019 0.000 0.888 225 S CB 1.555 64.787 63.200 0.053 0.000 1.110 225 S HN 0.102 nan 8.310 nan 0.000 0.463 226 I N 2.849 123.375 120.570 -0.074 0.000 2.347 226 I HA 0.290 4.463 4.170 0.004 0.000 0.283 226 I C -0.271 175.865 176.117 0.032 0.000 1.058 226 I CA -0.212 61.009 61.300 -0.132 0.000 1.202 226 I CB 0.256 38.050 38.000 -0.344 0.000 1.386 226 I HN 0.615 nan 8.210 nan 0.000 0.475 227 M N 6.211 125.853 119.600 0.070 0.000 2.220 227 M HA 0.185 4.667 4.480 0.004 0.000 0.343 227 M C -0.502 175.862 176.300 0.107 0.000 1.470 227 M CA 0.187 55.594 55.300 0.179 0.000 1.161 227 M CB 0.190 32.891 32.600 0.167 0.000 1.737 227 M HN 0.327 nan 8.290 nan 0.000 0.464 228 F N 5.144 125.106 119.950 0.019 0.000 2.388 228 F HA 0.545 5.075 4.527 0.005 0.000 0.358 228 F C -1.089 174.639 175.800 -0.121 0.000 1.122 228 F CA -0.731 57.235 58.000 -0.056 0.000 1.056 228 F CB 0.718 39.731 39.000 0.022 0.000 1.155 228 F HN 0.366 nan 8.300 nan 0.000 0.461 229 L N 6.915 127.765 121.223 -0.622 0.000 2.289 229 L HA 0.665 5.008 4.340 0.004 0.000 0.285 229 L C -0.795 175.770 176.870 -0.509 0.000 1.049 229 L CA -1.001 53.565 54.840 -0.456 0.000 0.804 229 L CB 1.452 43.238 42.059 -0.455 0.000 1.195 229 L HN 0.301 nan 8.230 nan 0.000 0.428 230 V N 2.065 121.796 119.914 -0.304 0.000 2.656 230 V HA 0.564 4.687 4.120 0.004 0.000 0.307 230 V C 0.011 176.052 176.094 -0.089 0.000 1.051 230 V CA -0.627 61.542 62.300 -0.219 0.000 0.893 230 V CB 2.031 33.612 31.823 -0.404 0.000 0.999 230 V HN 0.849 nan 8.190 nan 0.000 0.426 231 A N 4.788 127.604 122.820 -0.006 0.000 2.391 231 A HA 0.510 4.833 4.320 0.004 0.000 0.316 231 A C 1.020 178.660 177.584 0.095 0.000 1.381 231 A CA -0.293 51.770 52.037 0.043 0.000 0.998 231 A CB 0.031 19.058 19.000 0.045 0.000 1.147 231 A HN 0.940 nan 8.150 nan 0.000 0.545 232 L N 2.146 123.430 121.223 0.101 0.000 2.137 232 L HA -0.241 4.101 4.340 0.004 0.000 0.213 232 L C 2.425 179.426 176.870 0.219 0.000 1.085 232 L CA 1.964 56.888 54.840 0.140 0.000 0.760 232 L CB -0.215 41.918 42.059 0.124 0.000 0.893 232 L HN 0.860 nan 8.230 nan 0.000 0.434 233 S N -1.956 113.853 115.700 0.182 0.000 2.603 233 S HA -0.052 4.421 4.470 0.004 0.000 0.220 233 S C 1.403 176.062 174.600 0.099 0.000 0.967 233 S CA 0.078 58.396 58.200 0.196 0.000 0.920 233 S CB -0.032 63.217 63.200 0.083 0.000 0.773 233 S HN 0.435 nan 8.310 nan 0.000 0.529 234 E N 0.933 121.218 120.200 0.141 0.000 2.274 234 E HA -0.122 4.230 4.350 0.004 0.000 0.194 234 E C 1.493 178.113 176.600 0.035 0.000 0.996 234 E CA 1.025 57.470 56.400 0.075 0.000 0.840 234 E CB -0.300 29.482 29.700 0.137 0.000 0.772 234 E HN 0.948 nan 8.360 nan 0.000 0.491 235 Y N 1.504 121.821 120.300 0.028 0.000 2.283 235 Y HA -0.241 4.311 4.550 0.004 0.000 0.285 235 Y C 1.464 177.187 175.900 -0.296 0.000 1.176 235 Y CA 1.543 59.666 58.100 0.039 0.000 1.229 235 Y CB -0.636 37.901 38.460 0.127 0.000 0.975 235 Y HN 0.037 nan 8.280 nan 0.000 0.537 236 D N -0.828 118.928 120.400 -1.074 0.000 2.379 236 D HA 0.048 4.691 4.640 0.004 0.000 0.208 236 D C 0.247 176.249 176.300 -0.497 0.000 1.065 236 D CA -0.065 53.133 54.000 -1.336 0.000 0.848 236 D CB -0.303 39.584 40.800 -1.521 0.000 0.949 236 D HN 0.598 nan 8.370 nan 0.000 0.509 237 Q N 0.051 119.684 119.800 -0.279 0.000 2.169 237 Q HA 0.548 4.891 4.340 0.004 0.000 0.234 237 Q C -0.148 175.838 176.000 -0.024 0.000 0.980 237 Q CA -1.211 54.521 55.803 -0.119 0.000 0.941 237 Q CB 2.631 31.306 28.738 -0.105 0.000 1.199 237 Q HN 0.120 nan 8.270 nan 0.000 0.496 238 V N -1.571 118.344 119.914 0.002 0.000 2.919 238 V HA 0.516 4.638 4.120 0.004 0.000 0.316 238 V C -0.559 175.555 176.094 0.034 0.000 1.077 238 V CA -1.108 61.211 62.300 0.031 0.000 0.977 238 V CB 1.251 33.098 31.823 0.039 0.000 1.039 238 V HN 0.672 nan 8.190 nan 0.000 0.441 239 L N 3.142 124.393 121.223 0.047 0.000 2.490 239 L HA 0.128 4.470 4.340 0.004 0.000 0.274 239 L C 1.634 178.531 176.870 0.045 0.000 1.201 239 L CA 0.742 55.612 54.840 0.050 0.000 0.869 239 L CB 1.576 43.668 42.059 0.056 0.000 1.123 239 L HN 0.831 nan 8.230 nan 0.000 0.484 240 V N 3.592 123.533 119.914 0.046 0.000 2.295 240 V HA -0.217 3.905 4.120 0.004 0.000 0.246 240 V C 2.260 178.380 176.094 0.044 0.000 1.049 240 V CA 2.200 64.528 62.300 0.047 0.000 1.024 240 V CB -0.362 31.490 31.823 0.048 0.000 0.648 240 V HN 1.041 nan 8.190 nan 0.000 0.447 241 E N 0.481 120.705 120.200 0.041 0.000 2.072 241 E HA -0.073 4.279 4.350 0.004 0.000 0.190 241 E C 1.331 177.950 176.600 0.031 0.000 0.982 241 E CA 1.276 57.696 56.400 0.033 0.000 0.803 241 E CB -0.304 29.412 29.700 0.027 0.000 0.755 241 E HN 0.551 nan 8.360 nan 0.000 0.453 242 S N 1.816 117.537 115.700 0.034 0.000 2.746 242 S HA 0.125 4.598 4.470 0.004 0.000 0.273 242 S C -0.533 174.089 174.600 0.036 0.000 1.172 242 S CA -0.790 57.429 58.200 0.032 0.000 1.116 242 S CB 0.729 63.946 63.200 0.028 0.000 1.057 242 S HN 0.206 nan 8.310 nan 0.000 0.483 243 D N 3.162 123.583 120.400 0.036 0.000 2.413 243 D HA 0.011 4.654 4.640 0.004 0.000 0.237 243 D C 0.649 176.970 176.300 0.035 0.000 1.171 243 D CA -0.211 53.812 54.000 0.039 0.000 0.839 243 D CB -0.087 40.738 40.800 0.042 0.000 0.950 243 D HN 0.593 nan 8.370 nan 0.000 0.499 244 N N 0.605 119.325 118.700 0.033 0.000 2.220 244 N HA -0.025 4.717 4.740 0.004 0.000 0.195 244 N C -0.562 174.967 175.510 0.032 0.000 1.123 244 N CA 0.052 53.119 53.050 0.029 0.000 0.874 244 N CB 0.764 39.266 38.487 0.024 0.000 0.995 244 N HN 0.185 nan 8.380 nan 0.000 0.498 245 E N 0.679 120.903 120.200 0.041 0.000 2.224 245 E HA 0.180 4.533 4.350 0.004 0.000 0.265 245 E C -1.162 175.474 176.600 0.061 0.000 0.878 245 E CA -0.721 55.709 56.400 0.049 0.000 0.759 245 E CB 1.671 31.403 29.700 0.053 0.000 1.164 245 E HN 0.098 nan 8.360 nan 0.000 0.414 246 N N 2.370 121.110 118.700 0.065 0.000 2.492 246 N HA -0.013 4.729 4.740 0.004 0.000 0.262 246 N C 0.695 176.273 175.510 0.112 0.000 1.202 246 N CA 0.288 53.382 53.050 0.075 0.000 0.926 246 N CB 0.706 39.218 38.487 0.042 0.000 1.078 246 N HN 0.490 nan 8.380 nan 0.000 0.454 247 R N 2.621 123.183 120.500 0.104 0.000 2.148 247 R HA -0.118 4.224 4.340 0.004 0.000 0.227 247 R C 1.681 178.100 176.300 0.199 0.000 1.103 247 R CA 1.048 57.223 56.100 0.125 0.000 0.983 247 R CB -0.007 30.342 30.300 0.081 0.000 0.874 247 R HN 0.648 nan 8.270 nan 0.000 0.451 248 M N 0.212 119.974 119.600 0.270 0.000 2.248 248 M HA -0.066 4.417 4.480 0.004 0.000 0.265 248 M C 1.821 178.331 176.300 0.351 0.000 1.079 248 M CA 1.337 56.864 55.300 0.379 0.000 1.150 248 M CB 0.153 33.080 32.600 0.544 0.000 1.366 248 M HN -0.039 nan 8.290 nan 0.000 0.433 249 E N -0.016 120.404 120.200 0.367 0.000 2.208 249 E HA -0.279 4.074 4.350 0.004 0.000 0.202 249 E C 1.826 178.540 176.600 0.191 0.000 1.014 249 E CA 1.520 58.083 56.400 0.272 0.000 0.819 249 E CB 0.051 29.876 29.700 0.208 0.000 0.735 249 E HN 0.501 nan 8.360 nan 0.000 0.469 250 E N -0.695 119.624 120.200 0.198 0.000 2.102 250 E HA -0.038 4.314 4.350 0.004 0.000 0.190 250 E C 2.126 178.882 176.600 0.260 0.000 0.971 250 E CA 0.343 56.855 56.400 0.187 0.000 0.821 250 E CB 0.170 29.962 29.700 0.154 0.000 0.777 250 E HN 0.083 nan 8.360 nan 0.000 0.460 251 S N 1.132 117.023 115.700 0.318 0.000 2.374 251 S HA -0.177 4.296 4.470 0.004 0.000 0.227 251 S C 1.867 176.821 174.600 0.591 0.000 1.037 251 S CA 1.286 59.771 58.200 0.475 0.000 1.024 251 S CB -0.091 63.394 63.200 0.475 0.000 0.861 251 S HN 0.175 nan 8.310 nan 0.000 0.456 252 K N 0.920 121.531 120.400 0.352 0.000 2.002 252 K HA -0.050 4.273 4.320 0.004 0.000 0.209 252 K C 2.364 179.059 176.600 0.158 0.000 1.048 252 K CA 1.172 57.499 56.287 0.067 0.000 0.930 252 K CB -0.347 32.030 32.500 -0.205 0.000 0.714 252 K HN 0.310 nan 8.250 nan 0.000 0.438 253 A N 1.123 124.033 122.820 0.150 0.000 1.883 253 A HA -0.189 4.134 4.320 0.004 0.000 0.217 253 A C 2.040 179.715 177.584 0.151 0.000 1.186 253 A CA 1.436 53.545 52.037 0.120 0.000 0.624 253 A CB -0.762 18.302 19.000 0.108 0.000 0.822 253 A HN 0.332 nan 8.150 nan 0.000 0.444 254 L N -1.465 119.901 121.223 0.240 0.000 2.043 254 L HA -0.168 4.174 4.340 0.004 0.000 0.212 254 L C 2.176 179.196 176.870 0.250 0.000 1.075 254 L CA 2.291 57.314 54.840 0.306 0.000 0.752 254 L CB -0.903 41.444 42.059 0.482 0.000 0.891 254 L HN 0.437 nan 8.230 nan 0.000 0.432 255 F N 0.610 120.544 119.950 -0.027 0.000 2.046 255 F HA -0.244 4.286 4.527 0.004 0.000 0.297 255 F C 2.809 178.485 175.800 -0.207 0.000 1.123 255 F CA 2.143 59.861 58.000 -0.470 0.000 1.199 255 F CB -0.655 38.109 39.000 -0.392 0.000 0.972 255 F HN 0.132 nan 8.300 nan 0.000 0.474 256 R N 0.090 120.481 120.500 -0.182 0.000 2.105 256 R HA -0.147 4.196 4.340 0.004 0.000 0.239 256 R C 2.025 178.247 176.300 -0.130 0.000 1.135 256 R CA 2.339 58.303 56.100 -0.225 0.000 0.967 256 R CB -1.154 29.092 30.300 -0.090 0.000 0.861 256 R HN 0.339 nan 8.270 nan 0.000 0.442 257 T N 0.952 115.489 114.554 -0.028 0.000 2.788 257 T HA -0.058 4.294 4.350 0.004 0.000 0.268 257 T C 1.616 176.363 174.700 0.078 0.000 1.044 257 T CA 1.268 63.387 62.100 0.032 0.000 1.139 257 T CB -0.076 68.832 68.868 0.067 0.000 0.867 257 T HN 0.081 nan 8.240 nan 0.000 0.454 258 I N 1.060 121.678 120.570 0.081 0.000 2.206 258 I HA -0.058 4.115 4.170 0.004 0.000 0.239 258 I C 2.335 178.556 176.117 0.174 0.000 1.078 258 I CA 0.885 62.309 61.300 0.206 0.000 1.367 258 I CB -0.908 37.189 38.000 0.162 0.000 1.078 258 I HN 0.170 nan 8.210 nan 0.000 0.413 259 I N 1.004 121.489 120.570 -0.142 0.000 2.181 259 I HA -0.326 3.847 4.170 0.004 0.000 0.247 259 I C 2.548 178.642 176.117 -0.039 0.000 1.081 259 I CA 1.706 62.887 61.300 -0.199 0.000 1.340 259 I CB -1.899 35.779 38.000 -0.536 0.000 1.036 259 I HN 0.231 nan 8.210 nan 0.000 0.417 260 T N -0.482 114.056 114.554 -0.026 0.000 2.821 260 T HA -0.171 4.181 4.350 0.004 0.000 0.267 260 T C 0.609 175.340 174.700 0.052 0.000 1.046 260 T CA 0.244 62.345 62.100 0.002 0.000 1.139 260 T CB -0.413 68.453 68.868 -0.004 0.000 0.871 260 T HN 0.115 nan 8.240 nan 0.000 0.454 261 Y N 3.187 123.470 120.300 -0.029 0.000 2.805 261 Y HA 0.064 4.616 4.550 0.004 0.000 0.331 261 Y C -1.919 173.865 175.900 -0.194 0.000 1.241 261 Y CA -2.465 55.548 58.100 -0.145 0.000 1.546 261 Y CB 0.830 39.195 38.460 -0.159 0.000 1.248 261 Y HN 0.103 nan 8.280 nan 0.000 0.559 262 P HA -0.049 nan 4.420 nan 0.000 0.249 262 P C 0.310 177.484 177.300 -0.209 0.000 1.241 262 P CA 0.805 63.678 63.100 -0.378 0.000 0.781 262 P CB 0.099 31.593 31.700 -0.344 0.000 1.088 263 W N -1.781 119.235 121.300 -0.473 0.000 3.197 263 W HA 0.313 4.975 4.660 0.004 0.000 0.274 263 W C 0.918 177.340 176.519 -0.161 0.000 1.297 263 W CA -0.151 57.007 57.345 -0.311 0.000 1.662 263 W CB -1.240 28.031 29.460 -0.315 0.000 1.106 263 W HN 0.033 nan 8.180 nan 0.000 0.663 264 F N 0.705 120.752 119.950 0.162 0.000 2.641 264 F HA 0.088 4.617 4.527 0.004 0.000 0.302 264 F C 1.908 177.729 175.800 0.036 0.000 1.098 264 F CA -0.086 57.960 58.000 0.078 0.000 1.318 264 F CB 0.117 39.134 39.000 0.029 0.000 1.035 264 F HN -0.246 nan 8.300 nan 0.000 0.551 265 Q N 0.122 120.027 119.800 0.176 0.000 2.311 265 Q HA -0.028 4.315 4.340 0.004 0.000 0.203 265 Q C 0.362 176.416 176.000 0.091 0.000 0.954 265 Q CA 0.914 56.776 55.803 0.097 0.000 0.885 265 Q CB -0.422 28.345 28.738 0.048 0.000 0.963 265 Q HN 0.462 nan 8.270 nan 0.000 0.471 266 N N 0.337 119.105 118.700 0.113 0.000 2.376 266 N HA 0.103 4.846 4.740 0.004 0.000 0.249 266 N C -1.147 174.426 175.510 0.105 0.000 1.140 266 N CA -0.127 52.978 53.050 0.091 0.000 0.870 266 N CB 0.789 39.322 38.487 0.076 0.000 1.124 266 N HN -0.104 nan 8.380 nan 0.000 0.505 267 S N -0.751 115.022 115.700 0.121 0.000 2.614 267 S HA 0.331 4.804 4.470 0.004 0.000 0.275 267 S C -0.354 174.295 174.600 0.082 0.000 1.161 267 S CA -0.895 57.370 58.200 0.109 0.000 0.969 267 S CB 1.666 64.962 63.200 0.160 0.000 1.059 267 S HN -0.002 nan 8.310 nan 0.000 0.482 268 S N 1.491 117.239 115.700 0.081 0.000 2.589 268 S HA 0.514 4.987 4.470 0.004 0.000 0.265 268 S C -0.099 174.553 174.600 0.087 0.000 1.342 268 S CA -0.510 57.761 58.200 0.119 0.000 1.005 268 S CB 0.549 63.855 63.200 0.177 0.000 0.909 268 S HN 0.557 nan 8.310 nan 0.000 0.555 269 V N 2.594 122.581 119.914 0.121 0.000 2.588 269 V HA 0.492 4.614 4.120 0.004 0.000 0.304 269 V C -0.638 175.550 176.094 0.157 0.000 1.042 269 V CA -0.487 61.872 62.300 0.099 0.000 0.877 269 V CB 1.522 33.378 31.823 0.055 0.000 0.996 269 V HN 0.705 nan 8.190 nan 0.000 0.425 270 I N 5.490 126.130 120.570 0.117 0.000 2.439 270 I HA 0.369 4.542 4.170 0.004 0.000 0.283 270 I C -0.987 175.064 176.117 -0.110 0.000 1.023 270 I CA -0.666 60.638 61.300 0.006 0.000 1.100 270 I CB 1.871 39.864 38.000 -0.013 0.000 1.238 270 I HN 0.383 nan 8.210 nan 0.000 0.445 271 L N 7.639 128.720 121.223 -0.238 0.000 2.255 271 L HA 0.449 4.791 4.340 0.004 0.000 0.289 271 L C -1.132 175.477 176.870 -0.434 0.000 1.046 271 L CA 0.245 54.913 54.840 -0.287 0.000 0.816 271 L CB 0.132 41.957 42.059 -0.390 0.000 1.197 271 L HN 0.264 nan 8.230 nan 0.000 0.427 272 F N 6.195 126.048 119.950 -0.162 0.000 2.351 272 F HA 0.335 4.864 4.527 0.005 0.000 0.362 272 F C 0.103 175.798 175.800 -0.175 0.000 1.131 272 F CA -0.536 57.400 58.000 -0.108 0.000 1.187 272 F CB 0.352 39.325 39.000 -0.044 0.000 1.434 272 F HN 0.247 nan 8.300 nan 0.000 0.553 273 L N 3.558 124.707 121.223 -0.123 0.000 2.485 273 L HA 0.082 4.425 4.340 0.004 0.000 0.279 273 L C 0.513 177.436 176.870 0.089 0.000 1.124 273 L CA -0.048 54.729 54.840 -0.104 0.000 0.888 273 L CB -0.335 41.621 42.059 -0.171 0.000 1.217 273 L HN 0.545 nan 8.230 nan 0.000 0.464 274 N N 2.854 121.607 118.700 0.088 0.000 2.431 274 N HA 0.182 4.924 4.740 0.004 0.000 0.289 274 N C -0.067 175.516 175.510 0.122 0.000 1.277 274 N CA -0.502 52.636 53.050 0.147 0.000 0.972 274 N CB 0.526 39.091 38.487 0.131 0.000 1.143 274 N HN 0.348 nan 8.380 nan 0.000 0.578 275 K N -0.718 119.745 120.400 0.105 0.000 3.177 275 K HA -0.257 4.066 4.320 0.004 0.000 0.266 275 K C 0.592 177.242 176.600 0.083 0.000 0.937 275 K CA 0.798 57.131 56.287 0.077 0.000 0.702 275 K CB -1.240 31.298 32.500 0.064 0.000 1.365 275 K HN 0.641 nan 8.250 nan 0.000 0.466 276 K N 0.300 120.759 120.400 0.098 0.000 2.097 276 K HA -0.179 4.143 4.320 0.004 0.000 0.205 276 K C 1.364 177.992 176.600 0.046 0.000 1.050 276 K CA 1.750 58.089 56.287 0.088 0.000 0.938 276 K CB -0.128 32.443 32.500 0.117 0.000 0.718 276 K HN 0.371 nan 8.250 nan 0.000 0.442 277 D N 2.174 122.598 120.400 0.041 0.000 2.149 277 D HA -0.218 4.424 4.640 0.004 0.000 0.198 277 D C 2.136 178.454 176.300 0.029 0.000 0.990 277 D CA 1.133 55.149 54.000 0.027 0.000 0.839 277 D CB -0.464 40.348 40.800 0.020 0.000 0.948 277 D HN 0.322 nan 8.370 nan 0.000 0.460 278 L N -0.299 120.947 121.223 0.037 0.000 2.072 278 L HA -0.098 4.245 4.340 0.004 0.000 0.205 278 L C 2.730 179.618 176.870 0.030 0.000 1.079 278 L CA 0.456 55.321 54.840 0.041 0.000 0.752 278 L CB -0.467 41.619 42.059 0.046 0.000 0.906 278 L HN 0.057 nan 8.230 nan 0.000 0.436 279 L N 0.405 121.654 121.223 0.043 0.000 2.042 279 L HA -0.250 4.093 4.340 0.004 0.000 0.210 279 L C 2.411 179.268 176.870 -0.021 0.000 1.076 279 L CA 1.888 56.751 54.840 0.039 0.000 0.749 279 L CB -0.567 41.511 42.059 0.030 0.000 0.893 279 L HN 0.257 nan 8.230 nan 0.000 0.432 280 E N -0.851 119.338 120.200 -0.019 0.000 2.085 280 E HA -0.276 4.076 4.350 0.004 0.000 0.194 280 E C 2.150 178.728 176.600 -0.037 0.000 0.994 280 E CA 1.538 57.920 56.400 -0.031 0.000 0.801 280 E CB -0.139 29.553 29.700 -0.014 0.000 0.743 280 E HN 0.656 nan 8.360 nan 0.000 0.453 281 E N 0.173 120.359 120.200 -0.022 0.000 2.122 281 E HA -0.156 4.197 4.350 0.004 0.000 0.190 281 E C 1.999 178.501 176.600 -0.162 0.000 0.977 281 E CA 0.618 57.010 56.400 -0.013 0.000 0.820 281 E CB 0.079 29.819 29.700 0.067 0.000 0.770 281 E HN 0.084 nan 8.360 nan 0.000 0.462 282 K N 0.638 120.896 120.400 -0.237 0.000 2.148 282 K HA -0.126 4.197 4.320 0.004 0.000 0.204 282 K C 1.998 178.229 176.600 -0.615 0.000 1.050 282 K CA 0.694 56.629 56.287 -0.588 0.000 0.942 282 K CB -0.088 32.267 32.500 -0.242 0.000 0.724 282 K HN 0.037 nan 8.250 nan 0.000 0.446 283 I N 1.273 121.687 120.570 -0.261 0.000 3.083 283 I HA -0.158 4.015 4.170 0.004 0.000 0.273 283 I C 1.479 177.475 176.117 -0.201 0.000 1.297 283 I CA 0.725 61.924 61.300 -0.169 0.000 1.452 283 I CB 0.056 37.981 38.000 -0.124 0.000 1.078 283 I HN 0.265 nan 8.210 nan 0.000 0.484 284 M N -0.836 118.617 119.600 -0.246 0.000 2.236 284 M HA -0.089 4.393 4.480 0.004 0.000 0.266 284 M C 2.093 178.329 176.300 -0.107 0.000 1.070 284 M CA 1.663 56.894 55.300 -0.114 0.000 1.137 284 M CB -1.298 31.297 32.600 -0.009 0.000 1.378 284 M HN 0.379 nan 8.290 nan 0.000 0.426 285 Y N -0.997 119.233 120.300 -0.117 0.000 2.226 285 Y HA 0.269 4.822 4.550 0.004 0.000 0.281 285 Y C 1.569 177.254 175.900 -0.359 0.000 1.107 285 Y CA -0.260 57.732 58.100 -0.179 0.000 1.109 285 Y CB -1.299 37.114 38.460 -0.078 0.000 1.047 285 Y HN 0.004 nan 8.280 nan 0.000 0.494 286 S N 2.294 117.870 115.700 -0.208 0.000 2.481 286 S HA 0.021 4.493 4.470 0.004 0.000 0.282 286 S C -0.486 174.071 174.600 -0.071 0.000 1.243 286 S CA -0.555 57.589 58.200 -0.093 0.000 1.078 286 S CB -0.800 62.323 63.200 -0.127 0.000 0.916 286 S HN 0.360 nan 8.310 nan 0.000 0.495 287 H N 4.973 124.184 119.070 0.234 0.000 2.525 287 H HA 0.142 4.701 4.556 0.004 0.000 0.339 287 H C 1.002 176.553 175.328 0.371 0.000 1.109 287 H CA -0.629 55.561 56.048 0.236 0.000 1.352 287 H CB 1.148 31.022 29.762 0.186 0.000 1.461 287 H HN 0.545 nan 8.280 nan 0.000 0.533 288 L N 3.824 125.236 121.223 0.315 0.000 1.976 288 L HA -0.199 4.143 4.340 0.004 0.000 0.209 288 L C 2.217 179.293 176.870 0.344 0.000 1.071 288 L CA 1.425 56.398 54.840 0.222 0.000 0.746 288 L CB -0.711 41.119 42.059 -0.381 0.000 0.890 288 L HN 0.512 nan 8.230 nan 0.000 0.432 289 V N -0.213 119.871 119.914 0.283 0.000 2.439 289 V HA -0.349 3.773 4.120 0.004 0.000 0.253 289 V C 2.146 178.356 176.094 0.193 0.000 1.074 289 V CA 1.946 64.406 62.300 0.267 0.000 1.076 289 V CB -1.150 30.799 31.823 0.210 0.000 0.664 289 V HN 0.473 nan 8.190 nan 0.000 0.461 290 D N -1.249 119.271 120.400 0.200 0.000 2.310 290 D HA -0.105 4.537 4.640 0.004 0.000 0.212 290 D C 1.809 177.978 176.300 -0.219 0.000 0.965 290 D CA 1.319 55.315 54.000 -0.007 0.000 0.879 290 D CB -0.001 40.772 40.800 -0.046 0.000 0.921 290 D HN 0.653 nan 8.370 nan 0.000 0.510 291 Y N -1.712 118.597 120.300 0.015 0.000 2.535 291 Y HA 0.258 4.811 4.550 0.004 0.000 0.264 291 Y C 0.370 176.014 175.900 -0.427 0.000 1.087 291 Y CA -0.064 57.922 58.100 -0.189 0.000 1.285 291 Y CB 0.536 38.892 38.460 -0.173 0.000 1.200 291 Y HN -0.223 nan 8.280 nan 0.000 0.514 292 F N 2.156 122.286 119.950 0.299 0.000 2.610 292 F HA 0.362 4.891 4.527 0.004 0.000 0.355 292 F C -2.061 173.831 175.800 0.152 0.000 1.140 292 F CA -2.185 55.957 58.000 0.238 0.000 1.037 292 F CB 1.842 41.043 39.000 0.335 0.000 1.287 292 F HN -0.193 nan 8.300 nan 0.000 0.457 293 P HA -0.006 nan 4.420 nan 0.000 0.245 293 P C 0.532 177.905 177.300 0.122 0.000 1.206 293 P CA 0.749 63.940 63.100 0.151 0.000 0.781 293 P CB 0.330 32.087 31.700 0.095 0.000 0.994 294 E N -0.605 119.708 120.200 0.189 0.000 2.150 294 E HA -0.148 4.205 4.350 0.004 0.000 0.193 294 E C 0.646 177.232 176.600 -0.023 0.000 0.985 294 E CA 0.407 56.896 56.400 0.149 0.000 0.814 294 E CB -1.054 28.827 29.700 0.302 0.000 0.752 294 E HN 0.329 nan 8.360 nan 0.000 0.466 295 Y N 2.425 122.459 120.300 -0.444 0.000 2.754 295 Y HA -0.027 4.526 4.550 0.004 0.000 0.349 295 Y C -0.110 175.578 175.900 -0.354 0.000 1.179 295 Y CA -0.241 57.331 58.100 -0.880 0.000 1.538 295 Y CB 0.267 38.005 38.460 -1.203 0.000 1.200 295 Y HN -0.106 nan 8.280 nan 0.000 0.522 296 D N 4.442 124.449 120.400 -0.656 0.000 2.388 296 D HA 0.156 4.799 4.640 0.004 0.000 0.221 296 D C 0.848 176.782 176.300 -0.610 0.000 1.133 296 D CA 0.266 53.981 54.000 -0.475 0.000 0.831 296 D CB 0.276 40.938 40.800 -0.231 0.000 0.962 296 D HN 0.774 nan 8.370 nan 0.000 0.502 297 G N 1.493 109.556 108.800 -1.230 0.000 2.543 297 G HA2 0.446 4.408 3.960 0.004 0.000 0.290 297 G HA3 0.446 4.408 3.960 0.004 0.000 0.290 297 G C -2.274 172.354 174.900 -0.453 0.000 1.310 297 G CA -0.807 43.803 45.100 -0.817 0.000 1.025 297 G HN -0.059 nan 8.290 nan 0.000 0.502 298 P HA 0.232 nan 4.420 nan 0.000 0.278 298 P C -0.822 176.592 177.300 0.190 0.000 1.266 298 P CA -0.367 62.759 63.100 0.043 0.000 0.807 298 P CB 1.087 32.809 31.700 0.037 0.000 1.094 299 Q N -0.007 119.886 119.800 0.155 0.000 2.227 299 Q HA 0.306 4.649 4.340 0.004 0.000 0.245 299 Q C 0.197 176.289 176.000 0.152 0.000 0.926 299 Q CA -0.561 55.368 55.803 0.209 0.000 0.895 299 Q CB 0.948 29.824 28.738 0.230 0.000 1.230 299 Q HN 0.358 nan 8.270 nan 0.000 0.450 300 R N -0.009 120.569 120.500 0.131 0.000 3.953 300 R HA -0.177 4.166 4.340 0.004 0.000 0.340 300 R C -0.617 175.704 176.300 0.035 0.000 1.195 300 R CA 0.869 57.003 56.100 0.057 0.000 0.929 300 R CB -1.066 29.276 30.300 0.070 0.000 1.402 300 R HN 0.549 nan 8.270 nan 0.000 0.540 301 D N -0.099 120.329 120.400 0.048 0.000 2.456 301 D HA 0.417 5.059 4.640 0.004 0.000 0.219 301 D C 1.174 177.472 176.300 -0.004 0.000 1.126 301 D CA 0.549 54.569 54.000 0.033 0.000 0.890 301 D CB 0.958 41.798 40.800 0.066 0.000 1.025 301 D HN 0.222 nan 8.370 nan 0.000 0.511 302 A N 3.969 126.772 122.820 -0.029 0.000 1.903 302 A HA -0.291 4.032 4.320 0.004 0.000 0.219 302 A C 1.930 179.467 177.584 -0.078 0.000 1.191 302 A CA 2.129 54.130 52.037 -0.060 0.000 0.638 302 A CB -0.474 18.493 19.000 -0.054 0.000 0.823 302 A HN 0.657 nan 8.150 nan 0.000 0.451 303 Q N -1.015 118.746 119.800 -0.066 0.000 1.994 303 Q HA 0.051 4.394 4.340 0.004 0.000 0.198 303 Q C 2.206 178.188 176.000 -0.030 0.000 0.976 303 Q CA 1.692 57.439 55.803 -0.093 0.000 0.828 303 Q CB -0.465 28.224 28.738 -0.081 0.000 0.894 303 Q HN 0.544 nan 8.270 nan 0.000 0.432 304 A N 1.059 123.902 122.820 0.037 0.000 1.940 304 A HA -0.302 4.021 4.320 0.004 0.000 0.221 304 A C 2.273 179.984 177.584 0.211 0.000 1.190 304 A CA 2.290 54.411 52.037 0.141 0.000 0.647 304 A CB -1.434 17.677 19.000 0.184 0.000 0.821 304 A HN 0.630 nan 8.150 nan 0.000 0.457 305 A N 0.703 123.552 122.820 0.048 0.000 1.834 305 A HA -0.207 4.115 4.320 0.004 0.000 0.216 305 A C 2.231 179.827 177.584 0.020 0.000 1.203 305 A CA 2.311 54.262 52.037 -0.143 0.000 0.621 305 A CB -0.767 18.041 19.000 -0.320 0.000 0.841 305 A HN 0.749 nan 8.150 nan 0.000 0.446 306 R N -0.556 119.938 120.500 -0.010 0.000 2.103 306 R HA -0.201 4.142 4.340 0.004 0.000 0.242 306 R C 1.726 178.158 176.300 0.220 0.000 1.142 306 R CA 1.740 57.897 56.100 0.095 0.000 0.960 306 R CB -0.897 29.400 30.300 -0.006 0.000 0.858 306 R HN 0.566 nan 8.270 nan 0.000 0.439 307 E N 0.462 120.750 120.200 0.146 0.000 2.086 307 E HA -0.259 4.094 4.350 0.004 0.000 0.205 307 E C 1.798 178.534 176.600 0.227 0.000 1.027 307 E CA 1.995 58.517 56.400 0.203 0.000 0.830 307 E CB -0.380 29.411 29.700 0.152 0.000 0.751 307 E HN 0.459 nan 8.360 nan 0.000 0.456 308 F N 1.222 121.242 119.950 0.118 0.000 2.146 308 F HA -0.097 4.433 4.527 0.004 0.000 0.298 308 F C 2.222 178.054 175.800 0.053 0.000 1.096 308 F CA 1.000 59.070 58.000 0.116 0.000 1.275 308 F CB -0.215 38.928 39.000 0.238 0.000 1.008 308 F HN -0.110 nan 8.300 nan 0.000 0.480 309 I N 0.043 120.603 120.570 -0.017 0.000 2.226 309 I HA -0.281 3.892 4.170 0.004 0.000 0.245 309 I C 2.412 178.524 176.117 -0.008 0.000 1.100 309 I CA 1.217 62.449 61.300 -0.113 0.000 1.374 309 I CB -0.645 37.404 38.000 0.083 0.000 1.057 309 I HN 0.289 nan 8.210 nan 0.000 0.413 310 L N 1.211 122.470 121.223 0.061 0.000 2.013 310 L HA -0.249 4.093 4.340 0.004 0.000 0.212 310 L C 2.394 179.254 176.870 -0.017 0.000 1.073 310 L CA 1.980 56.834 54.840 0.022 0.000 0.753 310 L CB -0.722 41.358 42.059 0.035 0.000 0.890 310 L HN 0.060 nan 8.230 nan 0.000 0.432 311 K N -1.177 119.173 120.400 -0.082 0.000 2.074 311 K HA -0.204 4.119 4.320 0.004 0.000 0.209 311 K C 2.064 178.540 176.600 -0.206 0.000 1.048 311 K CA 2.218 58.431 56.287 -0.124 0.000 0.926 311 K CB -0.205 32.227 32.500 -0.114 0.000 0.713 311 K HN 0.407 nan 8.250 nan 0.000 0.444 312 M N -0.649 118.708 119.600 -0.404 0.000 2.065 312 M HA -0.199 4.284 4.480 0.004 0.000 0.259 312 M C 1.971 178.097 176.300 -0.290 0.000 1.069 312 M CA 1.826 56.840 55.300 -0.475 0.000 1.110 312 M CB -0.532 31.614 32.600 -0.757 0.000 1.328 312 M HN 0.078 nan 8.290 nan 0.000 0.405 313 F N 0.033 119.873 119.950 -0.183 0.000 2.084 313 F HA -0.145 4.385 4.527 0.004 0.000 0.296 313 F C 2.450 178.283 175.800 0.055 0.000 1.111 313 F CA 1.195 59.159 58.000 -0.061 0.000 1.224 313 F CB -0.965 37.878 39.000 -0.260 0.000 0.991 313 F HN -0.168 nan 8.300 nan 0.000 0.471 314 V N -0.238 119.769 119.914 0.155 0.000 2.568 314 V HA -0.286 3.837 4.120 0.004 0.000 0.253 314 V C 1.745 177.860 176.094 0.036 0.000 1.072 314 V CA 1.862 64.211 62.300 0.081 0.000 1.084 314 V CB -0.603 31.215 31.823 -0.008 0.000 0.676 314 V HN 0.334 nan 8.190 nan 0.000 0.469 315 D N 0.204 120.604 120.400 0.001 0.000 2.269 315 D HA -0.013 4.630 4.640 0.004 0.000 0.208 315 D C 1.869 178.153 176.300 -0.027 0.000 0.963 315 D CA 0.856 54.839 54.000 -0.028 0.000 0.864 315 D CB 0.085 40.852 40.800 -0.057 0.000 0.936 315 D HN 0.404 nan 8.370 nan 0.000 0.505 316 L N 0.540 121.761 121.223 -0.005 0.000 2.610 316 L HA 0.010 4.353 4.340 0.004 0.000 0.232 316 L C 0.917 177.739 176.870 -0.080 0.000 1.149 316 L CA -0.238 54.580 54.840 -0.036 0.000 0.872 316 L CB -0.532 41.517 42.059 -0.017 0.000 0.992 316 L HN -0.154 nan 8.230 nan 0.000 0.447 317 N N 1.848 120.519 118.700 -0.048 0.000 2.434 317 N HA 0.001 4.744 4.740 0.004 0.000 0.268 317 N C -1.402 174.061 175.510 -0.078 0.000 1.256 317 N CA -1.057 51.943 53.050 -0.083 0.000 0.914 317 N CB 1.119 39.574 38.487 -0.053 0.000 1.088 317 N HN -0.005 nan 8.380 nan 0.000 0.478 318 P HA 0.079 nan 4.420 nan 0.000 0.214 318 P C -0.607 176.661 177.300 -0.055 0.000 1.163 318 P CA 0.494 63.553 63.100 -0.067 0.000 0.881 318 P CB 0.072 31.730 31.700 -0.070 0.000 0.775 319 D N 0.678 121.044 120.400 -0.056 0.000 2.434 319 D HA 0.041 4.683 4.640 0.004 0.000 0.252 319 D C 1.245 177.517 176.300 -0.047 0.000 1.185 319 D CA 0.400 54.374 54.000 -0.044 0.000 0.886 319 D CB 0.480 41.257 40.800 -0.038 0.000 1.148 319 D HN 0.158 nan 8.370 nan 0.000 0.483 320 S N 1.009 116.685 115.700 -0.040 0.000 2.575 320 S HA -0.085 4.388 4.470 0.004 0.000 0.215 320 S C 0.782 175.359 174.600 -0.039 0.000 0.966 320 S CA -0.268 57.908 58.200 -0.041 0.000 0.911 320 S CB 0.110 63.290 63.200 -0.033 0.000 0.780 320 S HN 0.507 nan 8.310 nan 0.000 0.514 321 D N 0.426 120.805 120.400 -0.035 0.000 2.368 321 D HA 0.183 4.826 4.640 0.004 0.000 0.218 321 D C 0.082 176.360 176.300 -0.036 0.000 1.112 321 D CA -0.227 53.755 54.000 -0.030 0.000 0.834 321 D CB 0.120 40.910 40.800 -0.018 0.000 0.953 321 D HN 0.330 nan 8.370 nan 0.000 0.505 322 K N 0.808 121.175 120.400 -0.055 0.000 2.507 322 K HA 0.304 4.626 4.320 0.004 0.000 0.251 322 K C -0.655 175.860 176.600 -0.141 0.000 0.943 322 K CA -0.752 55.490 56.287 -0.074 0.000 0.794 322 K CB 2.042 34.512 32.500 -0.050 0.000 1.188 322 K HN -0.157 nan 8.250 nan 0.000 0.428 323 I N 4.242 124.674 120.570 -0.229 0.000 2.823 323 I HA 0.219 4.391 4.170 0.004 0.000 0.290 323 I C 0.325 176.105 176.117 -0.561 0.000 1.091 323 I CA -0.278 60.783 61.300 -0.398 0.000 1.365 323 I CB 1.283 38.997 38.000 -0.477 0.000 1.427 323 I HN 0.712 nan 8.210 nan 0.000 0.583 324 I N 5.777 126.041 120.570 -0.511 0.000 2.698 324 I HA 0.217 4.390 4.170 0.004 0.000 0.276 324 I C -0.922 175.014 176.117 -0.302 0.000 1.166 324 I CA -0.525 60.584 61.300 -0.319 0.000 1.101 324 I CB 0.140 38.070 38.000 -0.117 0.000 1.305 324 I HN 0.327 nan 8.210 nan 0.000 0.526 325 Y N 4.457 124.682 120.300 -0.126 0.000 2.712 325 Y HA 0.191 4.743 4.550 0.004 0.000 0.333 325 Y C 1.128 176.814 175.900 -0.356 0.000 1.225 325 Y CA 0.242 58.209 58.100 -0.223 0.000 1.499 325 Y CB 0.455 38.815 38.460 -0.166 0.000 1.288 325 Y HN 0.553 nan 8.280 nan 0.000 0.575 326 S N 2.349 117.798 115.700 -0.418 0.000 2.599 326 S HA 0.694 5.167 4.470 0.004 0.000 0.287 326 S C -1.500 172.515 174.600 -0.974 0.000 1.105 326 S CA -1.006 56.836 58.200 -0.596 0.000 0.899 326 S CB 2.192 65.095 63.200 -0.495 0.000 1.100 326 S HN 0.677 nan 8.310 nan 0.000 0.482 327 H N 0.156 118.914 119.070 -0.519 0.000 3.087 327 H HA 0.310 4.869 4.556 0.004 0.000 0.348 327 H C -1.734 173.400 175.328 -0.323 0.000 1.092 327 H CA -0.532 55.302 56.048 -0.356 0.000 1.285 327 H CB 0.906 30.521 29.762 -0.245 0.000 1.875 327 H HN 0.599 nan 8.280 nan 0.000 0.512 328 F N 2.376 122.405 119.950 0.132 0.000 2.424 328 F HA 0.314 4.843 4.527 0.004 0.000 0.356 328 F C 1.168 177.068 175.800 0.166 0.000 1.110 328 F CA -0.245 57.825 58.000 0.117 0.000 1.161 328 F CB 1.162 40.205 39.000 0.072 0.000 1.115 328 F HN 0.331 nan 8.300 nan 0.000 0.507 329 T N -0.336 114.416 114.554 0.330 0.000 2.907 329 T HA 0.496 4.849 4.350 0.004 0.000 0.292 329 T C -1.109 173.691 174.700 0.167 0.000 1.043 329 T CA -0.994 61.259 62.100 0.254 0.000 1.003 329 T CB 1.572 70.637 68.868 0.329 0.000 1.084 329 T HN 0.742 nan 8.240 nan 0.000 0.483 330 C N 2.580 121.929 119.300 0.082 0.000 2.335 330 C HA 0.786 5.249 4.460 0.004 0.000 0.318 330 C C 1.662 176.620 174.990 -0.053 0.000 1.150 330 C CA -0.110 58.925 59.018 0.030 0.000 1.466 330 C CB -1.087 26.664 27.740 0.018 0.000 2.024 330 C HN 1.128 nan 8.230 nan 0.000 0.429 331 A N 3.637 126.421 122.820 -0.059 0.000 2.172 331 A HA -0.009 4.313 4.320 0.004 0.000 0.216 331 A C 1.896 179.377 177.584 -0.172 0.000 1.154 331 A CA 1.890 53.815 52.037 -0.187 0.000 0.701 331 A CB -0.487 18.483 19.000 -0.051 0.000 0.789 331 A HN 1.230 nan 8.150 nan 0.000 0.465 332 T N -3.161 111.320 114.554 -0.123 0.000 3.206 332 T HA 0.161 4.514 4.350 0.004 0.000 0.253 332 T C -0.003 174.619 174.700 -0.129 0.000 1.042 332 T CA 0.295 62.312 62.100 -0.140 0.000 0.931 332 T CB -0.026 68.741 68.868 -0.167 0.000 1.029 332 T HN 0.206 nan 8.240 nan 0.000 0.564 333 D N 1.243 121.573 120.400 -0.117 0.000 2.460 333 D HA 0.242 4.884 4.640 0.004 0.000 0.268 333 D C 1.067 177.307 176.300 -0.099 0.000 1.153 333 D CA -0.302 53.645 54.000 -0.088 0.000 0.929 333 D CB 1.110 41.878 40.800 -0.054 0.000 1.015 333 D HN 0.079 nan 8.370 nan 0.000 0.502 334 T N 1.367 115.858 114.554 -0.105 0.000 2.653 334 T HA -0.187 4.165 4.350 0.004 0.000 0.268 334 T C 1.473 176.119 174.700 -0.090 0.000 1.035 334 T CA 1.014 63.044 62.100 -0.116 0.000 1.154 334 T CB 0.152 68.957 68.868 -0.105 0.000 0.862 334 T HN 0.362 nan 8.240 nan 0.000 0.441 335 E N 0.810 120.973 120.200 -0.061 0.000 2.268 335 E HA -0.076 4.276 4.350 0.004 0.000 0.195 335 E C 2.277 178.883 176.600 0.011 0.000 0.995 335 E CA 0.305 56.685 56.400 -0.033 0.000 0.836 335 E CB -0.339 29.340 29.700 -0.035 0.000 0.763 335 E HN 0.507 nan 8.360 nan 0.000 0.491 336 N N 1.105 119.809 118.700 0.007 0.000 2.135 336 N HA -0.116 4.627 4.740 0.004 0.000 0.186 336 N C 1.793 177.331 175.510 0.046 0.000 1.027 336 N CA 0.690 53.778 53.050 0.063 0.000 0.849 336 N CB 0.031 38.545 38.487 0.044 0.000 1.002 336 N HN 0.058 nan 8.380 nan 0.000 0.425 337 I N 1.782 122.311 120.570 -0.068 0.000 2.286 337 I HA -0.174 3.999 4.170 0.004 0.000 0.248 337 I C 2.636 178.710 176.117 -0.072 0.000 1.115 337 I CA 0.705 61.911 61.300 -0.156 0.000 1.392 337 I CB -1.066 36.726 38.000 -0.347 0.000 1.065 337 I HN 0.288 nan 8.210 nan 0.000 0.418 338 R N 0.379 120.856 120.500 -0.039 0.000 2.083 338 R HA -0.252 4.090 4.340 0.004 0.000 0.237 338 R C 2.443 178.807 176.300 0.106 0.000 1.137 338 R CA 1.799 57.901 56.100 0.004 0.000 0.951 338 R CB -0.442 29.845 30.300 -0.022 0.000 0.851 338 R HN 0.212 nan 8.270 nan 0.000 0.434 339 F N 0.617 120.548 119.950 -0.032 0.000 2.186 339 F HA -0.104 4.426 4.527 0.004 0.000 0.299 339 F C 1.772 177.558 175.800 -0.022 0.000 1.090 339 F CA 1.079 59.068 58.000 -0.019 0.000 1.307 339 F CB -0.378 38.614 39.000 -0.014 0.000 1.019 339 F HN -0.178 nan 8.300 nan 0.000 0.489 340 V N -0.063 119.738 119.914 -0.189 0.000 2.244 340 V HA -0.273 3.849 4.120 0.004 0.000 0.244 340 V C 2.278 178.229 176.094 -0.238 0.000 1.042 340 V CA 2.070 64.165 62.300 -0.342 0.000 1.006 340 V CB -1.280 30.486 31.823 -0.095 0.000 0.641 340 V HN 0.353 nan 8.190 nan 0.000 0.446 341 F N 1.346 121.196 119.950 -0.167 0.000 2.202 341 F HA -0.151 4.379 4.527 0.005 0.000 0.301 341 F C 2.298 178.012 175.800 -0.143 0.000 1.082 341 F CA 1.164 59.089 58.000 -0.126 0.000 1.313 341 F CB -0.432 38.491 39.000 -0.129 0.000 1.024 341 F HN 0.068 nan 8.300 nan 0.000 0.495 342 A N 0.363 123.186 122.820 0.005 0.000 1.873 342 A HA -0.194 4.129 4.320 0.004 0.000 0.218 342 A C 2.415 179.890 177.584 -0.181 0.000 1.193 342 A CA 2.207 54.222 52.037 -0.036 0.000 0.629 342 A CB -1.601 17.429 19.000 0.049 0.000 0.826 342 A HN 0.469 nan 8.150 nan 0.000 0.447 343 A N -1.148 121.491 122.820 -0.301 0.000 1.929 343 A HA 0.102 4.425 4.320 0.004 0.000 0.216 343 A C 2.239 179.635 177.584 -0.313 0.000 1.176 343 A CA 1.501 53.349 52.037 -0.314 0.000 0.628 343 A CB -0.839 17.876 19.000 -0.474 0.000 0.816 343 A HN 0.382 nan 8.150 nan 0.000 0.444 344 V N 0.397 120.066 119.914 -0.407 0.000 2.343 344 V HA -0.291 3.832 4.120 0.004 0.000 0.247 344 V C 2.579 178.425 176.094 -0.413 0.000 1.051 344 V CA 2.500 64.567 62.300 -0.387 0.000 1.036 344 V CB -0.527 31.092 31.823 -0.340 0.000 0.654 344 V HN 0.732 nan 8.190 nan 0.000 0.451 345 K N -0.077 119.996 120.400 -0.546 0.000 2.009 345 K HA -0.249 4.073 4.320 0.004 0.000 0.210 345 K C 1.776 178.265 176.600 -0.185 0.000 1.049 345 K CA 2.145 58.181 56.287 -0.419 0.000 0.929 345 K CB -0.382 31.852 32.500 -0.443 0.000 0.714 345 K HN 0.430 nan 8.250 nan 0.000 0.440 346 D N -0.030 120.274 120.400 -0.159 0.000 2.354 346 D HA -0.112 4.531 4.640 0.004 0.000 0.216 346 D C 1.445 177.683 176.300 -0.104 0.000 0.970 346 D CA 1.072 55.017 54.000 -0.091 0.000 0.905 346 D CB 0.060 40.819 40.800 -0.068 0.000 0.903 346 D HN 0.349 nan 8.370 nan 0.000 0.508 347 T N 0.245 114.697 114.554 -0.169 0.000 2.953 347 T HA 0.122 4.474 4.350 0.004 0.000 0.247 347 T C 2.174 176.745 174.700 -0.216 0.000 1.029 347 T CA -0.157 61.806 62.100 -0.228 0.000 1.144 347 T CB 0.398 69.028 68.868 -0.396 0.000 0.870 347 T HN 0.081 nan 8.240 nan 0.000 0.446 348 I N 1.102 121.559 120.570 -0.189 0.000 2.179 348 I HA -0.127 4.046 4.170 0.004 0.000 0.242 348 I C 2.268 178.362 176.117 -0.039 0.000 1.088 348 I CA 1.290 62.530 61.300 -0.100 0.000 1.357 348 I CB -0.370 37.620 38.000 -0.016 0.000 1.051 348 I HN 0.214 nan 8.210 nan 0.000 0.409 349 L N 0.189 121.409 121.223 -0.005 0.000 2.012 349 L HA -0.293 4.050 4.340 0.004 0.000 0.210 349 L C 2.693 179.553 176.870 -0.017 0.000 1.073 349 L CA 1.542 56.386 54.840 0.005 0.000 0.748 349 L CB -0.526 41.556 42.059 0.038 0.000 0.891 349 L HN 0.306 nan 8.230 nan 0.000 0.431 350 Q N -0.315 119.467 119.800 -0.030 0.000 2.112 350 Q HA -0.237 4.105 4.340 0.004 0.000 0.206 350 Q C 2.249 178.244 176.000 -0.010 0.000 0.987 350 Q CA 1.672 57.463 55.803 -0.020 0.000 0.858 350 Q CB -0.011 28.707 28.738 -0.032 0.000 0.905 350 Q HN 0.496 nan 8.270 nan 0.000 0.420 351 L N 0.106 121.316 121.223 -0.020 0.000 1.993 351 L HA -0.163 4.180 4.340 0.004 0.000 0.206 351 L C 2.080 178.954 176.870 0.008 0.000 1.074 351 L CA 1.044 55.887 54.840 0.005 0.000 0.746 351 L CB -0.815 41.249 42.059 0.009 0.000 0.896 351 L HN 0.302 nan 8.230 nan 0.000 0.435 352 N N 0.347 119.040 118.700 -0.011 0.000 2.430 352 N HA -0.145 4.598 4.740 0.004 0.000 0.186 352 N C 1.895 177.393 175.510 -0.020 0.000 1.032 352 N CA 1.036 54.074 53.050 -0.020 0.000 0.893 352 N CB -0.042 38.412 38.487 -0.054 0.000 0.957 352 N HN 0.329 nan 8.380 nan 0.000 0.442 353 L N 1.200 122.417 121.223 -0.011 0.000 2.023 353 L HA -0.131 4.212 4.340 0.004 0.000 0.205 353 L C 2.298 179.189 176.870 0.036 0.000 1.073 353 L CA 1.256 56.096 54.840 -0.001 0.000 0.745 353 L CB -0.222 41.839 42.059 0.003 0.000 0.900 353 L HN 0.009 nan 8.230 nan 0.000 0.435 354 K N 0.029 120.452 120.400 0.039 0.000 2.097 354 K HA -0.174 4.148 4.320 0.004 0.000 0.206 354 K C 1.551 178.198 176.600 0.078 0.000 1.049 354 K CA 1.312 57.632 56.287 0.055 0.000 0.933 354 K CB -0.068 32.458 32.500 0.042 0.000 0.717 354 K HN 0.361 nan 8.250 nan 0.000 0.442 355 E N -0.174 120.069 120.200 0.072 0.000 2.463 355 E HA -0.076 4.276 4.350 0.004 0.000 0.191 355 E C -0.782 175.914 176.600 0.160 0.000 1.083 355 E CA -0.198 56.256 56.400 0.090 0.000 0.872 355 E CB -0.111 29.625 29.700 0.060 0.000 0.966 355 E HN 0.237 nan 8.360 nan 0.000 0.491 356 Y N 1.013 121.309 120.300 -0.006 0.000 3.234 356 Y HA -0.294 4.259 4.550 0.004 0.000 0.207 356 Y C -0.264 175.628 175.900 -0.013 0.000 1.316 356 Y CA 0.329 58.423 58.100 -0.009 0.000 1.309 356 Y CB -1.851 36.606 38.460 -0.006 0.000 1.408 356 Y HN 0.139 nan 8.280 nan 0.000 0.544 357 N N 0.702 119.337 118.700 -0.108 0.000 2.205 357 N HA 0.361 5.104 4.740 0.004 0.000 0.201 357 N C -0.183 175.206 175.510 -0.201 0.000 1.128 357 N CA 0.631 53.595 53.050 -0.144 0.000 0.867 357 N CB 0.571 39.015 38.487 -0.072 0.000 0.996 357 N HN 0.493 nan 8.380 nan 0.000 0.503 358 L N 0.000 121.082 121.223 -0.236 0.000 2.949 358 L HA 0.000 4.343 4.340 0.004 0.000 0.249 358 L CA 0.000 54.717 54.840 -0.205 0.000 0.813 358 L CB 0.000 41.983 42.059 -0.127 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502