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 3fxy_1_B DATA FIRST_RESID 22 DATA SEQUENCE YQLTcYFTNW AQYRPGLGRF MPDDINPcLc THLIYAFAGM QNNEITTIEW DATA SEQUENCE NDVTLYQAFN GLKNKNSQLK TLLAIGGWNF GTAPFTAMVS TPENRQTFIT DATA SEQUENCE SVIKFLRQYE FDGLDFDWEY PGSRGSPPQD KHLFTVLVQE MREAFEQEAK DATA SEQUENCE QINKPRLMVT AAVAAGISNI QSGYEIPQLS QYLDYIHVMT YDLHGSWEGY DATA SEQUENCE TGENSPLYKX XXXXXSNAYL NVDYVMNYWK DNGAPAEKLI VGFPTYGHNF DATA SEQUENCE ILSNPSNTGI GAPTSGAGPA GPYAKESGIW AYYEIcTFLK NGATQGWDAP DATA SEQUENCE QEVPYAYQGN VWVGYDNVKS FDIKAQWLKH NKFGGAMVWA IDLDDFTGTF DATA SEQUENCE cNQGKFPLIS TLKKALGLQS AScTAPAQP 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 22 Y HA 0.000 nan 4.550 nan 0.000 0.201 22 Y C 0.000 175.847 175.900 -0.089 0.000 1.272 22 Y CA 0.000 58.083 58.100 -0.029 0.000 1.940 22 Y CB 0.000 38.443 38.460 -0.029 0.000 1.050 23 Q N 2.183 121.997 119.800 0.023 0.000 2.230 23 Q HA 0.534 4.870 4.340 -0.007 0.000 0.248 23 Q C -1.331 174.590 176.000 -0.132 0.000 0.915 23 Q CA -0.914 54.773 55.803 -0.194 0.000 0.900 23 Q CB 2.627 31.083 28.738 -0.469 0.000 1.229 23 Q HN 0.586 nan 8.270 nan 0.000 0.439 24 L N 1.672 122.795 121.223 -0.166 0.000 2.377 24 L HA 0.378 4.714 4.340 -0.007 0.000 0.270 24 L C -1.009 175.791 176.870 -0.117 0.000 0.991 24 L CA 0.064 54.826 54.840 -0.129 0.000 0.851 24 L CB 1.716 43.708 42.059 -0.113 0.000 1.218 24 L HN 0.418 nan 8.230 nan 0.000 0.420 25 T N 4.373 118.873 114.554 -0.089 0.000 2.756 25 T HA 0.432 4.778 4.350 -0.007 0.000 0.290 25 T C -0.635 174.037 174.700 -0.047 0.000 0.985 25 T CA -0.180 61.875 62.100 -0.076 0.000 0.955 25 T CB 0.231 69.027 68.868 -0.120 0.000 0.930 25 T HN 0.636 nan 8.240 nan 0.000 0.451 26 c N 4.187 122.756 118.600 -0.052 0.000 2.298 26 c HA 0.479 5.045 4.570 -0.007 0.000 0.323 26 c C -0.186 173.898 174.090 -0.009 0.000 1.284 26 c CA -1.383 54.952 56.329 0.010 0.000 1.577 26 c CB -0.898 41.605 42.510 -0.012 0.000 2.249 26 c HN 0.822 nan 8.230 nan 0.000 0.497 27 Y N 2.017 122.311 120.300 -0.010 0.000 2.359 27 Y HA 0.402 4.948 4.550 -0.007 0.000 0.334 27 Y C 0.154 175.888 175.900 -0.277 0.000 1.058 27 Y CA -0.075 57.961 58.100 -0.106 0.000 1.244 27 Y CB 0.451 38.828 38.460 -0.138 0.000 1.187 27 Y HN 0.707 nan 8.280 nan 0.000 0.510 28 F N 4.031 123.836 119.950 -0.241 0.000 2.421 28 F HA 0.527 5.050 4.527 -0.006 0.000 0.337 28 F C -0.101 175.237 175.800 -0.771 0.000 1.105 28 F CA -0.757 56.986 58.000 -0.430 0.000 1.049 28 F CB 1.071 39.975 39.000 -0.160 0.000 1.139 28 F HN 0.444 nan 8.300 nan 0.000 0.479 29 T N 2.265 115.727 114.554 -1.821 0.000 2.797 29 T HA 0.233 4.579 4.350 -0.007 0.000 0.279 29 T C 0.361 173.833 174.700 -2.047 0.000 0.991 29 T CA -0.844 60.043 62.100 -2.022 0.000 0.979 29 T CB 1.069 68.429 68.868 -2.514 0.000 0.943 29 T HN 0.675 nan 8.240 nan 0.000 0.444 30 N N 1.434 119.342 118.700 -1.320 0.000 2.521 30 N HA 0.005 4.740 4.740 -0.007 0.000 0.188 30 N C 0.768 176.120 175.510 -0.263 0.000 1.146 30 N CA -0.234 52.414 53.050 -0.670 0.000 0.893 30 N CB -0.514 37.871 38.487 -0.171 0.000 0.975 30 N HN 0.970 nan 8.380 nan 0.000 0.451 31 W N -2.067 119.097 121.300 -0.227 0.000 3.177 31 W HA 0.654 5.310 4.660 -0.006 0.000 0.309 31 W C 1.361 177.842 176.519 -0.063 0.000 1.224 31 W CA -0.249 57.102 57.345 0.010 0.000 1.718 31 W CB -0.198 29.372 29.460 0.183 0.000 1.078 31 W HN 0.065 nan 8.180 nan 0.000 0.618 32 A N 1.925 124.451 122.820 -0.490 0.000 2.067 32 A HA -0.226 4.089 4.320 -0.007 0.000 0.219 32 A C 2.167 179.694 177.584 -0.095 0.000 1.158 32 A CA 1.675 53.543 52.037 -0.283 0.000 0.661 32 A CB -0.720 18.000 19.000 -0.467 0.000 0.801 32 A HN 0.641 nan 8.150 nan 0.000 0.452 33 Q N -1.655 118.012 119.800 -0.222 0.000 2.226 33 Q HA -0.191 4.145 4.340 -0.007 0.000 0.204 33 Q C 1.017 176.945 176.000 -0.119 0.000 0.975 33 Q CA 1.712 57.393 55.803 -0.203 0.000 0.866 33 Q CB -0.623 27.906 28.738 -0.349 0.000 0.915 33 Q HN 0.691 nan 8.270 nan 0.000 0.440 34 Y N 0.957 121.369 120.300 0.186 0.000 2.490 34 Y HA 0.255 4.801 4.550 -0.006 0.000 0.281 34 Y C 0.373 176.385 175.900 0.187 0.000 1.174 34 Y CA -0.418 57.799 58.100 0.195 0.000 1.295 34 Y CB 0.169 38.753 38.460 0.207 0.000 1.062 34 Y HN -0.028 nan 8.280 nan 0.000 0.522 35 R N 2.498 123.176 120.500 0.297 0.000 2.438 35 R HA 0.155 4.490 4.340 -0.007 0.000 0.287 35 R C -2.457 174.014 176.300 0.286 0.000 1.077 35 R CA -1.737 54.541 56.100 0.297 0.000 1.034 35 R CB -0.155 30.334 30.300 0.315 0.000 0.993 35 R HN -0.026 nan 8.270 nan 0.000 0.459 36 P HA 0.000 nan 4.420 nan 0.000 0.276 36 P C 0.658 178.146 177.300 0.314 0.000 1.230 36 P CA 0.328 63.575 63.100 0.245 0.000 0.776 36 P CB 1.079 32.878 31.700 0.166 0.000 0.888 37 G N 3.156 112.096 108.800 0.232 0.000 2.690 37 G HA2 -0.382 3.574 3.960 -0.007 0.000 0.334 37 G HA3 -0.382 3.574 3.960 -0.007 0.000 0.334 37 G C 1.105 176.131 174.900 0.211 0.000 1.250 37 G CA 0.702 45.929 45.100 0.212 0.000 0.994 37 G HN 0.492 nan 8.290 nan 0.000 0.549 38 L N 2.016 123.356 121.223 0.196 0.000 2.265 38 L HA 0.060 4.396 4.340 -0.007 0.000 0.215 38 L C 3.139 179.978 176.870 -0.053 0.000 1.117 38 L CA 1.384 56.221 54.840 -0.005 0.000 0.782 38 L CB -0.651 41.330 42.059 -0.131 0.000 0.914 38 L HN 0.648 nan 8.230 nan 0.000 0.441 39 G N -0.504 108.387 108.800 0.153 0.000 2.484 39 G HA2 -0.177 3.778 3.960 -0.007 0.000 0.218 39 G HA3 -0.177 3.778 3.960 -0.007 0.000 0.218 39 G C 0.984 176.114 174.900 0.384 0.000 1.130 39 G CA -0.324 44.954 45.100 0.296 0.000 0.784 39 G HN 0.231 nan 8.290 nan 0.000 0.543 40 R N -0.322 120.372 120.500 0.323 0.000 2.484 40 R HA 0.270 4.605 4.340 -0.007 0.000 0.293 40 R C -1.524 174.905 176.300 0.215 0.000 1.023 40 R CA -0.287 55.956 56.100 0.238 0.000 1.037 40 R CB -0.098 30.307 30.300 0.176 0.000 0.951 40 R HN 0.075 nan 8.270 nan 0.000 0.418 41 F N 6.402 126.296 119.950 -0.094 0.000 2.536 41 F HA 0.411 4.935 4.527 -0.007 0.000 0.322 41 F C -1.022 174.735 175.800 -0.070 0.000 1.144 41 F CA -0.937 56.892 58.000 -0.285 0.000 0.924 41 F CB 1.431 40.080 39.000 -0.585 0.000 1.181 41 F HN 0.354 nan 8.300 nan 0.000 0.438 42 M N 6.706 126.088 119.600 -0.363 0.000 2.724 42 M HA 0.403 4.879 4.480 -0.007 0.000 0.310 42 M C -1.943 174.148 176.300 -0.348 0.000 1.217 42 M CA -2.533 52.686 55.300 -0.136 0.000 0.894 42 M CB 1.147 33.658 32.600 -0.148 0.000 1.719 42 M HN 0.228 nan 8.290 nan 0.000 0.479 43 P HA -0.179 nan 4.420 nan 0.000 0.217 43 P C 0.525 177.637 177.300 -0.314 0.000 1.151 43 P CA 1.523 64.352 63.100 -0.452 0.000 0.849 43 P CB 0.195 31.727 31.700 -0.280 0.000 0.787 44 D N -1.077 119.166 120.400 -0.261 0.000 2.378 44 D HA -0.079 4.557 4.640 -0.007 0.000 0.227 44 D C 0.761 176.924 176.300 -0.228 0.000 1.012 44 D CA 0.744 54.620 54.000 -0.206 0.000 0.905 44 D CB -0.266 40.448 40.800 -0.143 0.000 0.895 44 D HN 0.273 nan 8.370 nan 0.000 0.532 45 D N 0.339 120.487 120.400 -0.420 0.000 2.349 45 D HA 0.046 4.682 4.640 -0.007 0.000 0.224 45 D C 0.883 177.106 176.300 -0.128 0.000 1.029 45 D CA 0.098 53.826 54.000 -0.453 0.000 0.879 45 D CB 0.981 41.108 40.800 -1.122 0.000 0.906 45 D HN 0.288 nan 8.370 nan 0.000 0.528 46 I N 1.701 122.212 120.570 -0.098 0.000 2.441 46 I HA -0.003 4.163 4.170 -0.007 0.000 0.287 46 I C 0.743 176.836 176.117 -0.040 0.000 1.049 46 I CA -0.526 60.804 61.300 0.050 0.000 1.381 46 I CB 0.639 38.613 38.000 -0.044 0.000 1.409 46 I HN -0.263 nan 8.210 nan 0.000 0.523 47 N N 9.551 128.192 118.700 -0.099 0.000 2.420 47 N HA 0.140 4.876 4.740 -0.007 0.000 0.262 47 N C -1.568 173.847 175.510 -0.159 0.000 1.144 47 N CA -1.967 51.024 53.050 -0.098 0.000 0.952 47 N CB 1.161 39.595 38.487 -0.089 0.000 1.081 47 N HN 0.317 nan 8.380 nan 0.000 0.480 48 P HA -0.013 nan 4.420 nan 0.000 0.228 48 P C 0.453 177.681 177.300 -0.119 0.000 1.151 48 P CA 0.680 63.694 63.100 -0.143 0.000 0.770 48 P CB 0.191 31.816 31.700 -0.126 0.000 0.786 49 c N -1.413 117.127 118.600 -0.100 0.000 2.855 49 c HA 0.242 4.808 4.570 -0.007 0.000 0.279 49 c C 2.290 176.329 174.090 -0.085 0.000 1.270 49 c CA -0.241 56.043 56.329 -0.076 0.000 1.702 49 c CB -1.827 40.654 42.510 -0.049 0.000 1.949 49 c HN 0.142 nan 8.230 nan 0.000 0.618 50 L N 0.586 121.730 121.223 -0.131 0.000 2.102 50 L HA 0.207 4.543 4.340 -0.007 0.000 0.202 50 L C 1.046 177.843 176.870 -0.122 0.000 1.076 50 L CA 1.868 56.618 54.840 -0.150 0.000 0.761 50 L CB -0.244 41.641 42.059 -0.289 0.000 0.921 50 L HN 0.323 nan 8.230 nan 0.000 0.444 51 c N -1.663 116.861 118.600 -0.126 0.000 2.562 51 c HA 0.499 5.064 4.570 -0.007 0.000 0.332 51 c C 1.911 175.962 174.090 -0.065 0.000 1.201 51 c CA -0.055 56.217 56.329 -0.095 0.000 1.803 51 c CB 1.322 43.775 42.510 -0.095 0.000 2.328 51 c HN 0.570 nan 8.230 nan 0.000 0.500 52 T N -1.995 112.528 114.554 -0.052 0.000 3.009 52 T HA 0.029 4.374 4.350 -0.007 0.000 0.258 52 T C 0.331 175.155 174.700 0.207 0.000 1.063 52 T CA 1.203 63.304 62.100 0.001 0.000 1.139 52 T CB -0.180 68.626 68.868 -0.104 0.000 0.890 52 T HN 0.738 nan 8.240 nan 0.000 0.471 53 H N -0.027 118.987 119.070 -0.094 0.000 2.600 53 H HA 0.713 5.265 4.556 -0.008 0.000 0.357 53 H C -1.006 174.265 175.328 -0.095 0.000 1.106 53 H CA -1.652 54.346 56.048 -0.084 0.000 1.193 53 H CB 1.364 31.072 29.762 -0.091 0.000 1.594 53 H HN 0.192 nan 8.280 nan 0.000 0.526 54 L N 4.197 125.434 121.223 0.023 0.000 2.356 54 L HA 0.518 4.853 4.340 -0.007 0.000 0.277 54 L C -0.405 176.619 176.870 0.256 0.000 0.996 54 L CA -0.458 54.420 54.840 0.062 0.000 0.822 54 L CB 1.702 43.666 42.059 -0.158 0.000 1.256 54 L HN 0.417 nan 8.230 nan 0.000 0.413 55 I N 2.634 123.297 120.570 0.155 0.000 2.406 55 I HA 0.253 4.418 4.170 -0.007 0.000 0.290 55 I C -0.981 175.225 176.117 0.148 0.000 0.999 55 I CA -0.701 60.634 61.300 0.060 0.000 1.124 55 I CB 1.926 39.627 38.000 -0.498 0.000 1.289 55 I HN 0.501 nan 8.210 nan 0.000 0.441 56 Y N 5.792 126.072 120.300 -0.034 0.000 2.383 56 Y HA 0.571 5.116 4.550 -0.008 0.000 0.344 56 Y C 0.139 175.973 175.900 -0.110 0.000 0.986 56 Y CA -0.493 57.474 58.100 -0.221 0.000 1.175 56 Y CB 0.934 39.180 38.460 -0.356 0.000 1.152 56 Y HN 0.650 nan 8.280 nan 0.000 0.511 57 A N 7.131 129.791 122.820 -0.267 0.000 2.318 57 A HA 0.720 5.036 4.320 -0.007 0.000 0.324 57 A C -1.613 175.791 177.584 -0.300 0.000 1.170 57 A CA -0.397 51.334 52.037 -0.509 0.000 0.810 57 A CB 0.300 18.612 19.000 -1.148 0.000 1.198 57 A HN 0.762 nan 8.150 nan 0.000 0.484 58 F N 0.733 120.910 119.950 0.378 0.000 2.603 58 F HA 0.685 5.208 4.527 -0.007 0.000 0.317 58 F C 0.651 176.628 175.800 0.295 0.000 1.066 58 F CA -0.569 57.639 58.000 0.347 0.000 0.941 58 F CB 2.297 41.487 39.000 0.316 0.000 1.291 58 F HN 0.731 nan 8.300 nan 0.000 0.472 59 A N 0.594 123.640 122.820 0.377 0.000 2.269 59 A HA 0.835 5.151 4.320 -0.007 0.000 0.319 59 A C 0.029 177.614 177.584 0.002 0.000 1.110 59 A CA 0.059 52.194 52.037 0.164 0.000 0.847 59 A CB 0.629 19.620 19.000 -0.016 0.000 1.161 59 A HN 0.909 nan 8.150 nan 0.000 0.497 60 G N -0.798 107.997 108.800 -0.008 0.000 2.971 60 G HA2 0.615 4.571 3.960 -0.007 0.000 0.235 60 G HA3 0.615 4.571 3.960 -0.007 0.000 0.235 60 G C -0.755 174.140 174.900 -0.008 0.000 1.351 60 G CA -0.612 44.488 45.100 0.000 0.000 1.039 60 G HN 0.781 nan 8.290 nan 0.000 0.563 61 M N -0.154 119.555 119.600 0.182 0.000 2.371 61 M HA 0.401 4.876 4.480 -0.007 0.000 0.287 61 M C -1.976 174.369 176.300 0.075 0.000 1.149 61 M CA -0.648 54.716 55.300 0.108 0.000 0.929 61 M CB 2.329 34.977 32.600 0.080 0.000 1.683 61 M HN 0.400 nan 8.290 nan 0.000 0.470 62 Q N 3.293 123.124 119.800 0.051 0.000 2.289 62 Q HA 0.383 4.718 4.340 -0.007 0.000 0.270 62 Q C -0.778 175.242 176.000 0.034 0.000 1.038 62 Q CA -0.371 55.450 55.803 0.030 0.000 0.812 62 Q CB 1.952 30.717 28.738 0.045 0.000 1.300 62 Q HN 0.930 nan 8.270 nan 0.000 0.427 63 N N 2.547 121.254 118.700 0.013 0.000 2.727 63 N HA -0.224 4.512 4.740 -0.007 0.000 0.249 63 N C -0.520 175.014 175.510 0.040 0.000 1.048 63 N CA 0.986 54.048 53.050 0.020 0.000 0.714 63 N CB -0.876 37.629 38.487 0.030 0.000 0.959 63 N HN 0.817 nan 8.380 nan 0.000 0.544 64 N N -1.752 116.968 118.700 0.033 0.000 2.753 64 N HA -0.204 4.532 4.740 -0.007 0.000 0.251 64 N C -0.690 174.949 175.510 0.214 0.000 1.097 64 N CA 1.418 54.516 53.050 0.080 0.000 0.786 64 N CB -0.756 37.770 38.487 0.065 0.000 1.137 64 N HN 0.691 nan 8.380 nan 0.000 0.566 65 E N 0.326 120.623 120.200 0.161 0.000 2.212 65 E HA 0.442 4.788 4.350 -0.007 0.000 0.268 65 E C 0.180 176.828 176.600 0.079 0.000 0.902 65 E CA -0.820 55.663 56.400 0.137 0.000 0.779 65 E CB 2.289 32.037 29.700 0.081 0.000 1.172 65 E HN 0.171 nan 8.360 nan 0.000 0.409 66 I N 1.818 122.346 120.570 -0.069 0.000 2.752 66 I HA 0.038 4.204 4.170 -0.007 0.000 0.287 66 I C -0.110 175.740 176.117 -0.445 0.000 1.188 66 I CA 1.124 62.252 61.300 -0.288 0.000 1.427 66 I CB 0.635 38.286 38.000 -0.582 0.000 1.365 66 I HN 0.445 nan 8.210 nan 0.000 0.585 67 T N 4.147 118.474 114.554 -0.378 0.000 2.792 67 T HA 0.370 4.716 4.350 -0.007 0.000 0.303 67 T C -0.434 174.291 174.700 0.042 0.000 1.310 67 T CA -0.154 61.877 62.100 -0.115 0.000 1.007 67 T CB 1.124 70.032 68.868 0.068 0.000 1.335 67 T HN 0.790 nan 8.240 nan 0.000 0.504 68 T N 0.590 115.307 114.554 0.272 0.000 2.766 68 T HA 0.533 4.879 4.350 -0.007 0.000 0.295 68 T C 1.174 175.987 174.700 0.188 0.000 1.024 68 T CA -0.271 61.977 62.100 0.248 0.000 1.018 68 T CB 0.436 69.394 68.868 0.149 0.000 1.002 68 T HN 0.509 nan 8.240 nan 0.000 0.532 69 I N -1.103 119.587 120.570 0.200 0.000 3.739 69 I HA 0.202 4.367 4.170 -0.007 0.000 0.272 69 I C 0.729 176.981 176.117 0.226 0.000 1.167 69 I CA -0.255 61.179 61.300 0.222 0.000 1.386 69 I CB 0.280 38.449 38.000 0.282 0.000 1.490 69 I HN 0.531 nan 8.210 nan 0.000 0.452 70 E N 1.949 122.284 120.200 0.225 0.000 2.349 70 E HA -0.015 4.330 4.350 -0.007 0.000 0.265 70 E C 0.456 177.150 176.600 0.156 0.000 1.064 70 E CA -0.406 56.146 56.400 0.254 0.000 0.886 70 E CB 0.561 30.410 29.700 0.248 0.000 1.036 70 E HN 0.328 nan 8.360 nan 0.000 0.413 71 W N 3.436 124.827 121.300 0.151 0.000 2.364 71 W HA -0.156 4.499 4.660 -0.007 0.000 0.281 71 W C 0.445 176.996 176.519 0.052 0.000 1.219 71 W CA 1.273 58.678 57.345 0.100 0.000 1.220 71 W CB -0.484 29.046 29.460 0.117 0.000 1.127 71 W HN 0.389 nan 8.180 nan 0.000 0.556 72 N N 0.236 118.345 118.700 -0.985 0.000 2.235 72 N HA -0.032 4.704 4.740 -0.007 0.000 0.231 72 N C 0.505 175.649 175.510 -0.610 0.000 1.177 72 N CA 0.041 52.459 53.050 -1.053 0.000 0.874 72 N CB -0.746 36.664 38.487 -1.794 0.000 1.097 72 N HN -0.144 nan 8.380 nan 0.000 0.518 73 D N 0.926 121.035 120.400 -0.487 0.000 2.133 73 D HA -0.113 4.523 4.640 -0.007 0.000 0.195 73 D C 1.783 177.423 176.300 -1.099 0.000 0.997 73 D CA 0.889 54.495 54.000 -0.657 0.000 0.840 73 D CB 0.161 40.601 40.800 -0.600 0.000 0.947 73 D HN 0.082 nan 8.370 nan 0.000 0.452 74 V N 0.759 120.186 119.914 -0.813 0.000 2.287 74 V HA -0.258 3.858 4.120 -0.007 0.000 0.248 74 V C 2.510 178.386 176.094 -0.363 0.000 1.053 74 V CA 2.041 63.954 62.300 -0.645 0.000 1.027 74 V CB -0.761 30.875 31.823 -0.312 0.000 0.646 74 V HN 0.241 nan 8.190 nan 0.000 0.447 75 T N 0.360 114.732 114.554 -0.303 0.000 2.746 75 T HA -0.103 4.243 4.350 -0.007 0.000 0.267 75 T C 1.861 176.466 174.700 -0.158 0.000 1.039 75 T CA 1.472 63.455 62.100 -0.195 0.000 1.142 75 T CB -0.264 68.477 68.868 -0.211 0.000 0.866 75 T HN 0.304 nan 8.240 nan 0.000 0.444 76 L N -0.367 120.738 121.223 -0.196 0.000 2.056 76 L HA -0.085 4.251 4.340 -0.007 0.000 0.207 76 L C 2.519 179.448 176.870 0.097 0.000 1.078 76 L CA 1.285 56.109 54.840 -0.027 0.000 0.749 76 L CB -0.750 41.371 42.059 0.103 0.000 0.901 76 L HN 0.233 nan 8.230 nan 0.000 0.433 77 Y N 0.986 121.201 120.300 -0.141 0.000 2.114 77 Y HA -0.322 4.223 4.550 -0.008 0.000 0.282 77 Y C 2.806 178.601 175.900 -0.175 0.000 1.165 77 Y CA 1.121 59.078 58.100 -0.239 0.000 1.148 77 Y CB -1.117 37.137 38.460 -0.344 0.000 0.972 77 Y HN 0.295 nan 8.280 nan 0.000 0.504 78 Q N -0.669 119.150 119.800 0.032 0.000 2.061 78 Q HA -0.184 4.152 4.340 -0.007 0.000 0.204 78 Q C 2.595 178.571 176.000 -0.040 0.000 0.984 78 Q CA 1.666 57.458 55.803 -0.020 0.000 0.846 78 Q CB -0.453 28.274 28.738 -0.020 0.000 0.902 78 Q HN 0.481 nan 8.270 nan 0.000 0.421 79 A N 0.388 123.193 122.820 -0.025 0.000 1.902 79 A HA -0.182 4.134 4.320 -0.007 0.000 0.217 79 A C 1.877 179.432 177.584 -0.049 0.000 1.181 79 A CA 1.064 53.072 52.037 -0.049 0.000 0.623 79 A CB -0.767 18.198 19.000 -0.059 0.000 0.818 79 A HN 0.437 nan 8.150 nan 0.000 0.443 80 F N 1.071 120.922 119.950 -0.165 0.000 2.113 80 F HA -0.173 4.350 4.527 -0.006 0.000 0.297 80 F C 2.070 177.745 175.800 -0.208 0.000 1.103 80 F CA 1.948 59.837 58.000 -0.186 0.000 1.248 80 F CB -0.013 38.964 39.000 -0.039 0.000 0.999 80 F HN 0.207 nan 8.300 nan 0.000 0.475 81 N N 0.319 118.931 118.700 -0.146 0.000 2.354 81 N HA -0.038 4.698 4.740 -0.007 0.000 0.179 81 N C 2.021 177.395 175.510 -0.226 0.000 1.021 81 N CA 1.033 53.914 53.050 -0.282 0.000 0.887 81 N CB -0.884 37.374 38.487 -0.381 0.000 0.974 81 N HN 0.424 nan 8.380 nan 0.000 0.437 82 G N 1.310 110.007 108.800 -0.172 0.000 2.470 82 G HA2 -0.160 3.796 3.960 -0.007 0.000 0.220 82 G HA3 -0.160 3.796 3.960 -0.007 0.000 0.220 82 G C 1.575 176.379 174.900 -0.160 0.000 1.121 82 G CA 0.220 45.234 45.100 -0.143 0.000 0.766 82 G HN 0.246 nan 8.290 nan 0.000 0.553 83 L N -0.200 120.894 121.223 -0.214 0.000 2.261 83 L HA -0.075 4.260 4.340 -0.007 0.000 0.216 83 L C 2.717 179.472 176.870 -0.192 0.000 1.114 83 L CA 1.037 55.743 54.840 -0.223 0.000 0.777 83 L CB -0.212 41.655 42.059 -0.320 0.000 0.910 83 L HN 0.203 nan 8.230 nan 0.000 0.440 84 K N -0.162 120.122 120.400 -0.193 0.000 2.362 84 K HA -0.082 4.233 4.320 -0.007 0.000 0.200 84 K C 1.506 178.038 176.600 -0.112 0.000 1.046 84 K CA 0.594 56.791 56.287 -0.151 0.000 0.952 84 K CB -0.178 32.232 32.500 -0.150 0.000 0.753 84 K HN 0.351 nan 8.250 nan 0.000 0.466 85 N N 1.214 119.850 118.700 -0.107 0.000 2.381 85 N HA -0.096 4.639 4.740 -0.007 0.000 0.182 85 N C 1.007 176.473 175.510 -0.074 0.000 1.025 85 N CA 1.066 54.066 53.050 -0.083 0.000 0.888 85 N CB 0.178 38.618 38.487 -0.078 0.000 0.965 85 N HN 0.254 nan 8.380 nan 0.000 0.438 86 K N -0.353 119.997 120.400 -0.083 0.000 2.352 86 K HA 0.100 4.416 4.320 -0.007 0.000 0.194 86 K C 0.035 176.595 176.600 -0.068 0.000 1.038 86 K CA 0.052 56.296 56.287 -0.072 0.000 1.023 86 K CB 0.414 32.868 32.500 -0.076 0.000 0.840 86 K HN -0.042 nan 8.250 nan 0.000 0.519 87 N N -0.035 118.619 118.700 -0.077 0.000 2.594 87 N HA 0.003 4.739 4.740 -0.007 0.000 0.280 87 N C 0.196 175.669 175.510 -0.063 0.000 1.156 87 N CA -0.196 52.814 53.050 -0.066 0.000 0.831 87 N CB 1.441 39.885 38.487 -0.073 0.000 1.379 87 N HN -0.057 nan 8.380 nan 0.000 0.536 88 S N 2.320 117.991 115.700 -0.048 0.000 2.442 88 S HA -0.187 4.278 4.470 -0.007 0.000 0.236 88 S C 1.333 175.914 174.600 -0.032 0.000 1.007 88 S CA 1.041 59.216 58.200 -0.042 0.000 0.965 88 S CB -0.102 63.078 63.200 -0.033 0.000 0.773 88 S HN 0.707 nan 8.310 nan 0.000 0.504 89 Q N -0.242 119.543 119.800 -0.024 0.000 2.378 89 Q HA 0.180 4.515 4.340 -0.007 0.000 0.205 89 Q C 0.309 176.312 176.000 0.005 0.000 0.954 89 Q CA -0.012 55.788 55.803 -0.004 0.000 0.901 89 Q CB -0.069 28.669 28.738 -0.001 0.000 0.981 89 Q HN 0.580 nan 8.270 nan 0.000 0.483 90 L N 2.238 123.444 121.223 -0.028 0.000 2.455 90 L HA 0.103 4.439 4.340 -0.007 0.000 0.272 90 L C -0.949 175.885 176.870 -0.059 0.000 1.174 90 L CA 0.644 55.459 54.840 -0.041 0.000 0.869 90 L CB 0.562 42.561 42.059 -0.101 0.000 1.130 90 L HN -0.153 nan 8.230 nan 0.000 0.474 91 K N 2.905 123.268 120.400 -0.062 0.000 2.328 91 K HA 0.628 4.944 4.320 -0.007 0.000 0.246 91 K C -0.555 175.944 176.600 -0.168 0.000 0.955 91 K CA -0.550 55.645 56.287 -0.152 0.000 0.817 91 K CB 1.903 34.246 32.500 -0.262 0.000 1.208 91 K HN 0.733 nan 8.250 nan 0.000 0.432 92 T N -0.932 113.573 114.554 -0.081 0.000 2.908 92 T HA 0.796 5.141 4.350 -0.007 0.000 0.290 92 T C -0.383 174.457 174.700 0.234 0.000 1.034 92 T CA -0.824 61.339 62.100 0.106 0.000 1.010 92 T CB 1.009 69.982 68.868 0.175 0.000 1.068 92 T HN 0.229 nan 8.240 nan 0.000 0.481 93 L N 1.508 122.924 121.223 0.321 0.000 2.371 93 L HA 0.700 5.036 4.340 -0.007 0.000 0.262 93 L C -1.058 175.860 176.870 0.080 0.000 1.006 93 L CA -1.051 53.908 54.840 0.199 0.000 0.818 93 L CB 2.041 44.167 42.059 0.112 0.000 1.354 93 L HN 0.680 nan 8.230 nan 0.000 0.415 94 L N 1.970 123.008 121.223 -0.309 0.000 2.296 94 L HA 0.857 5.193 4.340 -0.007 0.000 0.286 94 L C -0.220 176.585 176.870 -0.109 0.000 1.023 94 L CA -0.309 54.215 54.840 -0.526 0.000 0.812 94 L CB 1.188 42.547 42.059 -1.168 0.000 1.223 94 L HN 0.695 nan 8.230 nan 0.000 0.421 95 A N 6.426 129.311 122.820 0.108 0.000 2.289 95 A HA 0.541 4.856 4.320 -0.007 0.000 0.298 95 A C -0.453 177.361 177.584 0.383 0.000 1.208 95 A CA -0.438 51.800 52.037 0.335 0.000 0.845 95 A CB 0.214 19.562 19.000 0.581 0.000 1.125 95 A HN 0.821 nan 8.150 nan 0.000 0.517 96 I N 2.820 123.557 120.570 0.279 0.000 2.412 96 I HA 0.637 4.803 4.170 -0.007 0.000 0.296 96 I C 0.715 176.899 176.117 0.112 0.000 0.987 96 I CA 1.132 62.519 61.300 0.144 0.000 1.180 96 I CB 1.296 39.347 38.000 0.085 0.000 1.340 96 I HN 1.130 nan 8.210 nan 0.000 0.455 97 G N 4.371 112.936 108.800 -0.392 0.000 2.785 97 G HA2 0.316 4.271 3.960 -0.007 0.000 0.218 97 G HA3 0.316 4.271 3.960 -0.007 0.000 0.218 97 G C 0.166 174.573 174.900 -0.822 0.000 1.251 97 G CA -0.223 44.535 45.100 -0.570 0.000 1.129 97 G HN 1.886 nan 8.290 nan 0.000 0.573 98 G N -2.183 106.178 108.800 -0.731 0.000 2.566 98 G HA2 0.088 4.044 3.960 -0.007 0.000 0.599 98 G HA3 0.088 4.044 3.960 -0.007 0.000 0.599 98 G C 0.679 175.460 174.900 -0.200 0.000 1.292 98 G CA 0.506 45.050 45.100 -0.926 0.000 0.922 98 G HN 1.751 nan 8.290 nan 0.000 0.514 99 W N 0.417 121.565 121.300 -0.253 0.000 2.378 99 W HA -0.100 4.556 4.660 -0.007 0.000 0.313 99 W C 2.230 178.694 176.519 -0.092 0.000 1.197 99 W CA 1.954 59.210 57.345 -0.148 0.000 1.304 99 W CB -0.120 29.273 29.460 -0.112 0.000 1.148 99 W HN 0.567 nan 8.180 nan 0.000 0.494 100 N N 0.513 119.226 118.700 0.021 0.000 2.223 100 N HA -0.193 4.543 4.740 -0.007 0.000 0.185 100 N C 1.480 176.938 175.510 -0.086 0.000 1.016 100 N CA 1.421 54.431 53.050 -0.067 0.000 0.863 100 N CB -1.270 37.213 38.487 -0.007 0.000 0.983 100 N HN 0.118 nan 8.380 nan 0.000 0.429 101 F N 1.081 120.920 119.950 -0.185 0.000 2.120 101 F HA -0.092 4.430 4.527 -0.007 0.000 0.300 101 F C 1.685 177.369 175.800 -0.194 0.000 1.095 101 F CA 1.504 59.396 58.000 -0.179 0.000 1.249 101 F CB -0.502 38.390 39.000 -0.180 0.000 0.995 101 F HN 0.203 nan 8.300 nan 0.000 0.480 102 G N -0.787 107.951 108.800 -0.104 0.000 2.593 102 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.237 102 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.237 102 G C 0.632 175.520 174.900 -0.020 0.000 1.312 102 G CA 0.687 45.672 45.100 -0.192 0.000 0.896 102 G HN 0.780 nan 8.290 nan 0.000 0.574 103 T N -2.864 111.660 114.554 -0.051 0.000 2.978 103 T HA 0.570 4.915 4.350 -0.007 0.000 0.248 103 T C 2.603 177.261 174.700 -0.071 0.000 1.018 103 T CA 1.736 63.887 62.100 0.085 0.000 1.026 103 T CB -0.061 68.947 68.868 0.233 0.000 1.032 103 T HN 2.026 nan 8.240 nan 0.000 0.485 104 A N 3.290 126.007 122.820 -0.171 0.000 1.892 104 A HA 0.017 4.333 4.320 -0.007 0.000 0.218 104 A C 0.292 177.721 177.584 -0.259 0.000 1.188 104 A CA 1.747 53.668 52.037 -0.193 0.000 0.631 104 A CB -1.759 17.115 19.000 -0.210 0.000 0.822 104 A HN 0.516 nan 8.150 nan 0.000 0.447 105 P HA -0.058 nan 4.420 nan 0.000 0.219 105 P C 0.985 178.018 177.300 -0.446 0.000 1.150 105 P CA 0.780 63.628 63.100 -0.420 0.000 0.814 105 P CB -0.147 31.215 31.700 -0.563 0.000 0.787 106 F N -0.291 119.353 119.950 -0.509 0.000 2.113 106 F HA -0.134 4.388 4.527 -0.008 0.000 0.297 106 F C 2.396 177.789 175.800 -0.678 0.000 1.103 106 F CA 1.520 58.975 58.000 -0.909 0.000 1.248 106 F CB -1.753 36.005 39.000 -2.071 0.000 0.999 106 F HN -0.131 nan 8.300 nan 0.000 0.475 107 T N -0.039 114.380 114.554 -0.225 0.000 2.665 107 T HA -0.252 4.094 4.350 -0.007 0.000 0.268 107 T C 2.262 176.942 174.700 -0.034 0.000 1.035 107 T CA 1.555 63.655 62.100 0.001 0.000 1.151 107 T CB -0.712 68.190 68.868 0.057 0.000 0.862 107 T HN 0.297 nan 8.240 nan 0.000 0.438 108 A N 1.444 124.208 122.820 -0.094 0.000 1.930 108 A HA 0.001 4.316 4.320 -0.007 0.000 0.217 108 A C 2.283 179.820 177.584 -0.078 0.000 1.175 108 A CA 1.458 53.447 52.037 -0.080 0.000 0.627 108 A CB -0.599 18.339 19.000 -0.103 0.000 0.815 108 A HN 0.415 nan 8.150 nan 0.000 0.443 109 M N 0.740 120.259 119.600 -0.136 0.000 2.200 109 M HA -0.086 4.390 4.480 -0.007 0.000 0.265 109 M C 1.893 178.158 176.300 -0.059 0.000 1.066 109 M CA 2.228 57.448 55.300 -0.132 0.000 1.127 109 M CB -0.475 31.946 32.600 -0.298 0.000 1.379 109 M HN 0.438 nan 8.290 nan 0.000 0.420 110 V N -1.418 118.479 119.914 -0.028 0.000 3.541 110 V HA 0.009 4.125 4.120 -0.007 0.000 0.267 110 V C 2.203 178.331 176.094 0.056 0.000 1.213 110 V CA 1.170 63.501 62.300 0.052 0.000 1.149 110 V CB -1.440 30.480 31.823 0.163 0.000 0.822 110 V HN 0.556 nan 8.190 nan 0.000 0.462 111 S N 1.873 117.595 115.700 0.037 0.000 2.383 111 S HA -0.102 4.363 4.470 -0.007 0.000 0.229 111 S C 1.209 175.829 174.600 0.034 0.000 1.030 111 S CA 1.268 59.491 58.200 0.037 0.000 1.002 111 S CB -0.996 62.217 63.200 0.021 0.000 0.829 111 S HN 1.029 nan 8.310 nan 0.000 0.467 112 T N -2.588 111.984 114.554 0.029 0.000 2.893 112 T HA 0.606 4.952 4.350 -0.007 0.000 0.291 112 T C -2.743 171.977 174.700 0.033 0.000 1.028 112 T CA -2.044 60.073 62.100 0.029 0.000 0.995 112 T CB 1.901 70.784 68.868 0.024 0.000 1.051 112 T HN -0.176 nan 8.240 nan 0.000 0.470 113 P HA -0.042 nan 4.420 nan 0.000 0.219 113 P C 0.996 178.319 177.300 0.039 0.000 1.146 113 P CA 0.995 64.114 63.100 0.032 0.000 0.808 113 P CB 0.148 31.863 31.700 0.025 0.000 0.779 114 E N -0.786 119.436 120.200 0.037 0.000 2.072 114 E HA -0.133 4.213 4.350 -0.007 0.000 0.191 114 E C 1.844 178.477 176.600 0.053 0.000 0.985 114 E CA 1.009 57.433 56.400 0.040 0.000 0.801 114 E CB -0.823 28.896 29.700 0.032 0.000 0.750 114 E HN 0.203 nan 8.360 nan 0.000 0.452 115 N N 0.477 119.207 118.700 0.050 0.000 2.188 115 N HA -0.084 4.651 4.740 -0.007 0.000 0.184 115 N C 1.554 177.126 175.510 0.103 0.000 1.018 115 N CA 0.852 53.938 53.050 0.060 0.000 0.858 115 N CB -0.079 38.425 38.487 0.029 0.000 0.989 115 N HN 0.118 nan 8.380 nan 0.000 0.426 116 R N 0.404 120.963 120.500 0.097 0.000 2.075 116 R HA 0.002 4.337 4.340 -0.007 0.000 0.232 116 R C 1.891 178.296 176.300 0.175 0.000 1.126 116 R CA 0.841 57.029 56.100 0.147 0.000 0.963 116 R CB -0.109 30.249 30.300 0.096 0.000 0.858 116 R HN 0.270 nan 8.270 nan 0.000 0.435 117 Q N 0.020 119.886 119.800 0.111 0.000 2.079 117 Q HA -0.083 4.252 4.340 -0.007 0.000 0.200 117 Q C 2.102 178.163 176.000 0.101 0.000 0.974 117 Q CA 1.680 57.537 55.803 0.090 0.000 0.840 117 Q CB -0.369 28.405 28.738 0.060 0.000 0.898 117 Q HN 0.310 nan 8.270 nan 0.000 0.430 118 T N 1.196 115.817 114.554 0.112 0.000 2.684 118 T HA -0.158 4.188 4.350 -0.007 0.000 0.267 118 T C 1.498 176.285 174.700 0.146 0.000 1.036 118 T CA 1.375 63.541 62.100 0.111 0.000 1.148 118 T CB -0.427 68.502 68.868 0.103 0.000 0.863 118 T HN 0.250 nan 8.240 nan 0.000 0.436 119 F N 1.421 121.398 119.950 0.044 0.000 2.084 119 F HA 0.006 4.529 4.527 -0.007 0.000 0.296 119 F C 2.021 177.865 175.800 0.074 0.000 1.111 119 F CA 0.901 58.933 58.000 0.052 0.000 1.224 119 F CB -0.507 38.534 39.000 0.069 0.000 0.991 119 F HN 0.073 nan 8.300 nan 0.000 0.471 120 I N -0.217 120.403 120.570 0.083 0.000 2.163 120 I HA -0.367 3.798 4.170 -0.007 0.000 0.243 120 I C 2.243 178.348 176.117 -0.020 0.000 1.085 120 I CA 1.928 63.221 61.300 -0.011 0.000 1.347 120 I CB -0.918 37.119 38.000 0.062 0.000 1.044 120 I HN 0.175 nan 8.210 nan 0.000 0.408 121 T N 0.106 114.671 114.554 0.018 0.000 2.708 121 T HA -0.188 4.157 4.350 -0.007 0.000 0.266 121 T C 2.099 176.805 174.700 0.009 0.000 1.037 121 T CA 1.837 63.956 62.100 0.031 0.000 1.146 121 T CB -0.413 68.480 68.868 0.041 0.000 0.865 121 T HN 0.570 nan 8.240 nan 0.000 0.435 122 S N 1.315 116.998 115.700 -0.029 0.000 2.382 122 S HA -0.106 4.359 4.470 -0.007 0.000 0.228 122 S C 2.164 176.732 174.600 -0.053 0.000 1.027 122 S CA 1.114 59.297 58.200 -0.028 0.000 0.991 122 S CB -0.981 62.191 63.200 -0.047 0.000 0.823 122 S HN 0.288 nan 8.310 nan 0.000 0.469 123 V N 2.327 122.115 119.914 -0.211 0.000 2.261 123 V HA -0.141 3.974 4.120 -0.007 0.000 0.246 123 V C 2.527 178.649 176.094 0.046 0.000 1.047 123 V CA 2.046 64.243 62.300 -0.171 0.000 1.015 123 V CB -0.776 30.851 31.823 -0.327 0.000 0.642 123 V HN 0.508 nan 8.190 nan 0.000 0.446 124 I N -0.160 120.469 120.570 0.099 0.000 2.151 124 I HA -0.347 3.819 4.170 -0.007 0.000 0.243 124 I C 2.598 178.733 176.117 0.030 0.000 1.080 124 I CA 2.184 63.530 61.300 0.077 0.000 1.339 124 I CB -0.493 37.575 38.000 0.112 0.000 1.039 124 I HN 0.299 nan 8.210 nan 0.000 0.409 125 K N 0.726 121.153 120.400 0.044 0.000 2.032 125 K HA -0.239 4.077 4.320 -0.007 0.000 0.209 125 K C 2.281 178.893 176.600 0.020 0.000 1.048 125 K CA 1.792 58.091 56.287 0.020 0.000 0.927 125 K CB -0.268 32.254 32.500 0.036 0.000 0.712 125 K HN 0.107 nan 8.250 nan 0.000 0.441 126 F N 1.539 121.457 119.950 -0.054 0.000 2.102 126 F HA -0.186 4.337 4.527 -0.007 0.000 0.298 126 F C 1.879 177.701 175.800 0.036 0.000 1.105 126 F CA 1.460 59.463 58.000 0.005 0.000 1.239 126 F CB -0.049 38.980 39.000 0.047 0.000 0.991 126 F HN -0.008 nan 8.300 nan 0.000 0.474 127 L N -0.596 120.759 121.223 0.219 0.000 2.056 127 L HA -0.191 4.144 4.340 -0.007 0.000 0.207 127 L C 2.621 179.524 176.870 0.055 0.000 1.078 127 L CA 0.895 55.835 54.840 0.168 0.000 0.749 127 L CB -0.657 41.435 42.059 0.056 0.000 0.901 127 L HN 0.008 nan 8.230 nan 0.000 0.433 128 R N 0.055 120.531 120.500 -0.039 0.000 2.075 128 R HA -0.159 4.176 4.340 -0.007 0.000 0.232 128 R C 2.092 178.301 176.300 -0.152 0.000 1.126 128 R CA 1.142 57.189 56.100 -0.089 0.000 0.963 128 R CB -0.678 29.569 30.300 -0.089 0.000 0.858 128 R HN 0.494 nan 8.270 nan 0.000 0.435 129 Q N -0.205 119.441 119.800 -0.256 0.000 2.061 129 Q HA -0.180 4.156 4.340 -0.007 0.000 0.204 129 Q C 0.799 176.499 176.000 -0.500 0.000 0.984 129 Q CA 1.695 57.217 55.803 -0.469 0.000 0.846 129 Q CB 0.013 28.285 28.738 -0.777 0.000 0.902 129 Q HN 0.354 nan 8.270 nan 0.000 0.421 130 Y N 0.080 120.283 120.300 -0.161 0.000 2.457 130 Y HA 0.223 4.768 4.550 -0.008 0.000 0.263 130 Y C -0.189 175.553 175.900 -0.263 0.000 1.164 130 Y CA 0.380 58.372 58.100 -0.181 0.000 1.274 130 Y CB 0.547 38.893 38.460 -0.191 0.000 1.097 130 Y HN 0.176 nan 8.280 nan 0.000 0.523 131 E N -1.089 119.055 120.200 -0.093 0.000 2.468 131 E HA -0.212 4.133 4.350 -0.007 0.000 0.264 131 E C -0.863 175.597 176.600 -0.233 0.000 1.069 131 E CA -0.056 56.252 56.400 -0.153 0.000 0.768 131 E CB -1.952 27.651 29.700 -0.163 0.000 1.332 131 E HN 0.248 nan 8.360 nan 0.000 0.398 132 F N 0.129 120.038 119.950 -0.067 0.000 2.370 132 F HA 0.201 4.724 4.527 -0.006 0.000 0.324 132 F C 1.770 177.518 175.800 -0.086 0.000 1.116 132 F CA -0.293 57.672 58.000 -0.060 0.000 1.123 132 F CB 0.649 39.607 39.000 -0.069 0.000 1.238 132 F HN -0.111 nan 8.300 nan 0.000 0.536 133 D N 0.654 121.132 120.400 0.131 0.000 2.349 133 D HA 0.259 4.894 4.640 -0.007 0.000 0.214 133 D C 0.686 176.972 176.300 -0.023 0.000 1.063 133 D CA 0.488 54.489 54.000 0.002 0.000 0.847 133 D CB 0.752 41.527 40.800 -0.041 0.000 0.933 133 D HN 0.648 nan 8.370 nan 0.000 0.513 134 G N 0.359 109.177 108.800 0.029 0.000 2.349 134 G HA2 0.371 4.327 3.960 -0.007 0.000 0.294 134 G HA3 0.371 4.327 3.960 -0.007 0.000 0.294 134 G C -2.282 172.646 174.900 0.045 0.000 1.380 134 G CA -0.790 44.320 45.100 0.017 0.000 0.811 134 G HN 0.037 nan 8.290 nan 0.000 0.519 135 L N 0.433 121.728 121.223 0.120 0.000 2.329 135 L HA 0.786 5.122 4.340 -0.007 0.000 0.279 135 L C -1.117 175.794 176.870 0.068 0.000 1.014 135 L CA -0.610 54.244 54.840 0.024 0.000 0.814 135 L CB 2.003 44.034 42.059 -0.046 0.000 1.257 135 L HN 0.579 nan 8.230 nan 0.000 0.424 136 D N 3.171 123.621 120.400 0.084 0.000 2.344 136 D HA 0.315 4.950 4.640 -0.007 0.000 0.239 136 D C -1.181 175.264 176.300 0.241 0.000 1.064 136 D CA -0.030 54.126 54.000 0.260 0.000 0.829 136 D CB 0.640 41.666 40.800 0.377 0.000 1.129 136 D HN 0.276 nan 8.370 nan 0.000 0.506 137 F N 2.294 122.501 119.950 0.428 0.000 2.445 137 F HA 0.224 4.747 4.527 -0.007 0.000 0.359 137 F C 0.533 176.551 175.800 0.363 0.000 1.101 137 F CA -0.284 57.969 58.000 0.421 0.000 1.177 137 F CB 1.043 40.361 39.000 0.529 0.000 1.110 137 F HN 0.300 nan 8.300 nan 0.000 0.522 138 D N 3.260 123.940 120.400 0.467 0.000 3.068 138 D HA 0.010 4.645 4.640 -0.007 0.000 0.327 138 D C -0.804 175.559 176.300 0.104 0.000 1.361 138 D CA -0.207 53.975 54.000 0.304 0.000 0.877 138 D CB 0.072 41.096 40.800 0.374 0.000 1.088 138 D HN 0.336 nan 8.370 nan 0.000 0.489 139 W N 2.216 123.316 121.300 -0.333 0.000 2.529 139 W HA 0.223 4.879 4.660 -0.008 0.000 0.319 139 W C -0.460 175.750 176.519 -0.516 0.000 1.362 139 W CA -0.617 56.269 57.345 -0.764 0.000 1.348 139 W CB 0.039 28.671 29.460 -1.380 0.000 1.403 139 W HN 0.109 nan 8.180 nan 0.000 0.519 140 E N 6.391 126.544 120.200 -0.079 0.000 2.346 140 E HA 0.222 4.568 4.350 -0.007 0.000 0.239 140 E C -1.440 174.954 176.600 -0.343 0.000 0.943 140 E CA -0.353 55.577 56.400 -0.783 0.000 0.751 140 E CB 0.920 30.141 29.700 -0.798 0.000 1.241 140 E HN 0.277 nan 8.360 nan 0.000 0.423 141 Y N 0.726 121.028 120.300 0.004 0.000 2.581 141 Y HA 0.355 4.900 4.550 -0.007 0.000 0.345 141 Y C -2.404 173.102 175.900 -0.656 0.000 1.036 141 Y CA -2.837 55.097 58.100 -0.276 0.000 1.042 141 Y CB 1.627 39.966 38.460 -0.202 0.000 1.289 141 Y HN 0.305 nan 8.280 nan 0.000 0.471 142 P HA 0.154 nan 4.420 nan 0.000 0.271 142 P C 0.526 177.459 177.300 -0.611 0.000 1.216 142 P CA 1.052 63.361 63.100 -1.318 0.000 0.771 142 P CB 0.624 31.292 31.700 -1.721 0.000 0.864 143 G N 1.520 110.113 108.800 -0.345 0.000 2.168 143 G HA2 -0.178 3.777 3.960 -0.007 0.000 0.257 143 G HA3 -0.178 3.777 3.960 -0.007 0.000 0.257 143 G C 0.012 174.825 174.900 -0.144 0.000 0.997 143 G CA 0.428 45.404 45.100 -0.207 0.000 0.708 143 G HN 0.827 nan 8.290 nan 0.000 0.520 144 S N -2.241 113.396 115.700 -0.104 0.000 2.588 144 S HA 0.764 5.229 4.470 -0.007 0.000 0.269 144 S C 0.112 174.713 174.600 0.003 0.000 1.157 144 S CA 0.122 58.294 58.200 -0.047 0.000 0.824 144 S CB 1.865 65.032 63.200 -0.055 0.000 1.126 144 S HN 1.313 nan 8.310 nan 0.000 0.464 145 R N 0.104 120.597 120.500 -0.011 0.000 3.418 145 R HA -0.153 4.183 4.340 -0.007 0.000 0.274 145 R C 0.970 177.244 176.300 -0.044 0.000 1.108 145 R CA 0.980 57.054 56.100 -0.043 0.000 0.741 145 R CB -1.803 28.454 30.300 -0.072 0.000 1.223 145 R HN 2.297 nan 8.270 nan 0.000 0.434 146 G N -1.282 107.500 108.800 -0.030 0.000 2.175 146 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.244 146 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.244 146 G C -0.119 174.784 174.900 0.006 0.000 0.982 146 G CA 0.325 45.410 45.100 -0.026 0.000 0.641 146 G HN 0.660 nan 8.290 nan 0.000 0.527 147 S N 2.516 118.236 115.700 0.033 0.000 2.452 147 S HA 0.636 5.101 4.470 -0.007 0.000 0.284 147 S C -1.524 173.092 174.600 0.028 0.000 1.171 147 S CA -0.957 57.290 58.200 0.079 0.000 1.064 147 S CB 1.325 64.618 63.200 0.155 0.000 0.967 147 S HN 0.306 nan 8.310 nan 0.000 0.484 148 P HA 0.220 nan 4.420 nan 0.000 0.270 148 P C -2.313 174.987 177.300 -0.000 0.000 1.223 148 P CA -1.345 61.764 63.100 0.014 0.000 0.785 148 P CB -0.108 31.608 31.700 0.025 0.000 0.923 149 P HA -0.141 nan 4.420 nan 0.000 0.222 149 P C 1.570 178.863 177.300 -0.011 0.000 1.147 149 P CA 1.359 64.442 63.100 -0.029 0.000 0.790 149 P CB -0.180 31.506 31.700 -0.024 0.000 0.780 150 Q N -0.639 119.173 119.800 0.019 0.000 2.378 150 Q HA -0.120 4.216 4.340 -0.007 0.000 0.205 150 Q C 0.804 176.848 176.000 0.074 0.000 0.954 150 Q CA 1.254 57.090 55.803 0.055 0.000 0.901 150 Q CB -0.972 27.804 28.738 0.063 0.000 0.981 150 Q HN 0.192 nan 8.270 nan 0.000 0.483 151 D N 2.026 122.455 120.400 0.048 0.000 2.178 151 D HA -0.135 4.501 4.640 -0.007 0.000 0.201 151 D C 1.713 177.967 176.300 -0.077 0.000 0.980 151 D CA 1.284 55.316 54.000 0.053 0.000 0.842 151 D CB -0.076 40.780 40.800 0.094 0.000 0.948 151 D HN 0.428 nan 8.370 nan 0.000 0.472 152 K N -0.120 120.211 120.400 -0.114 0.000 2.044 152 K HA -0.267 4.049 4.320 -0.007 0.000 0.210 152 K C 2.121 178.746 176.600 0.043 0.000 1.049 152 K CA 1.542 57.759 56.287 -0.117 0.000 0.927 152 K CB -0.136 32.302 32.500 -0.103 0.000 0.713 152 K HN 0.171 nan 8.250 nan 0.000 0.443 153 H N 0.287 119.355 119.070 -0.003 0.000 2.363 153 H HA 0.032 4.583 4.556 -0.007 0.000 0.301 153 H C 1.857 177.218 175.328 0.055 0.000 1.074 153 H CA 1.634 57.699 56.048 0.028 0.000 1.354 153 H CB -0.138 29.635 29.762 0.019 0.000 1.397 153 H HN 0.169 nan 8.280 nan 0.000 0.516 154 L N -0.672 120.523 121.223 -0.047 0.000 2.265 154 L HA -0.132 4.203 4.340 -0.007 0.000 0.215 154 L C 2.008 178.902 176.870 0.039 0.000 1.117 154 L CA 0.772 55.580 54.840 -0.053 0.000 0.782 154 L CB -0.455 41.656 42.059 0.087 0.000 0.914 154 L HN 0.273 nan 8.230 nan 0.000 0.441 155 F N 0.874 120.763 119.950 -0.102 0.000 2.146 155 F HA -0.179 4.344 4.527 -0.008 0.000 0.298 155 F C 2.441 178.172 175.800 -0.116 0.000 1.096 155 F CA 1.777 59.712 58.000 -0.107 0.000 1.275 155 F CB -0.601 38.229 39.000 -0.284 0.000 1.008 155 F HN -0.045 nan 8.300 nan 0.000 0.480 156 T N 0.211 114.658 114.554 -0.177 0.000 2.684 156 T HA -0.166 4.180 4.350 -0.007 0.000 0.267 156 T C 2.252 176.814 174.700 -0.230 0.000 1.036 156 T CA 1.739 63.723 62.100 -0.193 0.000 1.148 156 T CB -0.812 68.041 68.868 -0.025 0.000 0.863 156 T HN 0.130 nan 8.240 nan 0.000 0.436 157 V N 1.651 121.396 119.914 -0.283 0.000 2.287 157 V HA -0.138 3.978 4.120 -0.007 0.000 0.248 157 V C 2.416 178.392 176.094 -0.197 0.000 1.053 157 V CA 1.456 63.608 62.300 -0.248 0.000 1.027 157 V CB -0.836 30.832 31.823 -0.259 0.000 0.646 157 V HN 0.319 nan 8.190 nan 0.000 0.447 158 L N 0.125 121.256 121.223 -0.153 0.000 1.989 158 L HA -0.156 4.180 4.340 -0.007 0.000 0.211 158 L C 2.365 179.133 176.870 -0.169 0.000 1.071 158 L CA 2.036 56.818 54.840 -0.096 0.000 0.749 158 L CB -0.557 41.496 42.059 -0.011 0.000 0.890 158 L HN 0.127 nan 8.230 nan 0.000 0.431 159 V N -0.281 119.436 119.914 -0.329 0.000 2.358 159 V HA -0.321 3.795 4.120 -0.007 0.000 0.246 159 V C 2.579 178.496 176.094 -0.296 0.000 1.047 159 V CA 1.983 64.117 62.300 -0.277 0.000 1.035 159 V CB -0.757 30.845 31.823 -0.369 0.000 0.658 159 V HN 0.682 nan 8.190 nan 0.000 0.452 160 Q N 0.251 119.765 119.800 -0.475 0.000 2.045 160 Q HA -0.311 4.025 4.340 -0.007 0.000 0.206 160 Q C 2.235 177.952 176.000 -0.471 0.000 0.991 160 Q CA 2.535 57.825 55.803 -0.855 0.000 0.851 160 Q CB -0.165 28.064 28.738 -0.848 0.000 0.911 160 Q HN 0.732 nan 8.270 nan 0.000 0.418 161 E N 0.055 120.081 120.200 -0.290 0.000 2.150 161 E HA -0.187 4.158 4.350 -0.007 0.000 0.193 161 E C 1.965 178.464 176.600 -0.167 0.000 0.985 161 E CA 1.256 57.552 56.400 -0.174 0.000 0.814 161 E CB -0.125 29.516 29.700 -0.097 0.000 0.752 161 E HN 0.453 nan 8.360 nan 0.000 0.466 162 M N 0.572 120.048 119.600 -0.207 0.000 2.156 162 M HA -0.136 4.340 4.480 -0.007 0.000 0.264 162 M C 2.296 178.280 176.300 -0.527 0.000 1.067 162 M CA 1.325 56.397 55.300 -0.380 0.000 1.131 162 M CB 0.150 32.553 32.600 -0.329 0.000 1.368 162 M HN -0.132 nan 8.290 nan 0.000 0.416 163 R N 0.739 121.051 120.500 -0.313 0.000 2.083 163 R HA -0.156 4.179 4.340 -0.007 0.000 0.237 163 R C 1.665 177.943 176.300 -0.037 0.000 1.137 163 R CA 2.465 58.486 56.100 -0.132 0.000 0.951 163 R CB -0.647 29.621 30.300 -0.053 0.000 0.851 163 R HN 0.553 nan 8.270 nan 0.000 0.434 164 E N -0.399 119.749 120.200 -0.087 0.000 2.051 164 E HA -0.142 4.204 4.350 -0.007 0.000 0.192 164 E C 1.984 178.598 176.600 0.024 0.000 0.991 164 E CA 1.302 57.687 56.400 -0.025 0.000 0.799 164 E CB -0.253 29.411 29.700 -0.060 0.000 0.748 164 E HN 0.497 nan 8.360 nan 0.000 0.449 165 A N 1.035 123.854 122.820 -0.001 0.000 1.902 165 A HA -0.183 4.133 4.320 -0.007 0.000 0.217 165 A C 1.892 179.613 177.584 0.228 0.000 1.181 165 A CA 1.144 53.224 52.037 0.072 0.000 0.623 165 A CB -0.652 18.369 19.000 0.035 0.000 0.818 165 A HN 0.163 nan 8.150 nan 0.000 0.443 166 F N 0.274 120.238 119.950 0.023 0.000 2.134 166 F HA -0.116 4.407 4.527 -0.006 0.000 0.299 166 F C 2.387 178.201 175.800 0.023 0.000 1.097 166 F CA 1.264 59.279 58.000 0.026 0.000 1.264 166 F CB -1.088 37.935 39.000 0.038 0.000 1.001 166 F HN 0.392 nan 8.300 nan 0.000 0.479 167 E N -0.340 119.993 120.200 0.222 0.000 2.047 167 E HA -0.228 4.118 4.350 -0.007 0.000 0.191 167 E C 2.162 178.816 176.600 0.090 0.000 0.987 167 E CA 1.239 57.714 56.400 0.126 0.000 0.799 167 E CB -0.190 29.568 29.700 0.097 0.000 0.752 167 E HN 0.490 nan 8.360 nan 0.000 0.449 168 Q N 0.405 120.258 119.800 0.087 0.000 2.050 168 Q HA -0.195 4.140 4.340 -0.007 0.000 0.202 168 Q C 2.266 178.301 176.000 0.058 0.000 0.980 168 Q CA 1.187 57.028 55.803 0.063 0.000 0.840 168 Q CB -0.050 28.721 28.738 0.056 0.000 0.898 168 Q HN 0.188 nan 8.270 nan 0.000 0.424 169 E N 0.616 120.863 120.200 0.078 0.000 2.110 169 E HA -0.199 4.147 4.350 -0.007 0.000 0.193 169 E C 1.896 178.510 176.600 0.024 0.000 0.988 169 E CA 1.105 57.536 56.400 0.052 0.000 0.804 169 E CB -0.024 29.715 29.700 0.065 0.000 0.745 169 E HN 0.323 nan 8.360 nan 0.000 0.458 170 A N 1.737 124.574 122.820 0.028 0.000 1.883 170 A HA -0.190 4.125 4.320 -0.007 0.000 0.217 170 A C 2.153 179.744 177.584 0.010 0.000 1.186 170 A CA 1.663 53.705 52.037 0.009 0.000 0.624 170 A CB -0.355 18.657 19.000 0.019 0.000 0.822 170 A HN 0.077 nan 8.150 nan 0.000 0.444 171 K N -0.535 119.878 120.400 0.021 0.000 2.148 171 K HA -0.142 4.174 4.320 -0.007 0.000 0.204 171 K C 2.217 178.823 176.600 0.011 0.000 1.050 171 K CA 1.418 57.715 56.287 0.016 0.000 0.942 171 K CB -0.387 32.126 32.500 0.022 0.000 0.724 171 K HN 0.780 nan 8.250 nan 0.000 0.446 172 Q N 0.969 120.777 119.800 0.014 0.000 2.002 172 Q HA -0.144 4.192 4.340 -0.007 0.000 0.204 172 Q C 1.986 177.987 176.000 0.001 0.000 0.988 172 Q CA 1.857 57.666 55.803 0.010 0.000 0.843 172 Q CB -0.058 28.688 28.738 0.014 0.000 0.908 172 Q HN 0.450 nan 8.270 nan 0.000 0.420 173 I N -2.662 117.906 120.570 -0.004 0.000 3.793 173 I HA 0.204 4.369 4.170 -0.007 0.000 0.315 173 I C -0.037 176.071 176.117 -0.014 0.000 1.275 173 I CA 0.192 61.484 61.300 -0.013 0.000 1.214 173 I CB 0.020 38.007 38.000 -0.021 0.000 1.018 173 I HN 0.204 nan 8.210 nan 0.000 0.439 174 N N 2.433 121.128 118.700 -0.009 0.000 2.727 174 N HA -0.205 4.530 4.740 -0.007 0.000 0.251 174 N C -0.958 174.543 175.510 -0.015 0.000 1.040 174 N CA 0.882 53.927 53.050 -0.009 0.000 0.712 174 N CB -0.727 37.756 38.487 -0.008 0.000 0.912 174 N HN 0.677 nan 8.380 nan 0.000 0.545 175 K N -0.307 120.082 120.400 -0.018 0.000 2.480 175 K HA 0.558 4.874 4.320 -0.007 0.000 0.258 175 K C -2.598 173.988 176.600 -0.022 0.000 0.990 175 K CA -1.952 54.320 56.287 -0.025 0.000 0.857 175 K CB 1.414 33.891 32.500 -0.038 0.000 1.384 175 K HN -0.070 nan 8.250 nan 0.000 0.446 176 P HA 0.001 nan 4.420 nan 0.000 0.266 176 P C -0.779 176.504 177.300 -0.028 0.000 1.195 176 P CA -0.109 62.982 63.100 -0.015 0.000 0.768 176 P CB 0.458 32.151 31.700 -0.012 0.000 0.838 177 R N 3.138 123.632 120.500 -0.010 0.000 2.638 177 R HA 0.038 4.374 4.340 -0.007 0.000 0.268 177 R C -0.200 176.056 176.300 -0.073 0.000 1.006 177 R CA -0.131 55.959 56.100 -0.016 0.000 1.088 177 R CB -0.156 30.174 30.300 0.050 0.000 0.950 177 R HN 0.418 nan 8.270 nan 0.000 0.419 178 L N 4.804 125.889 121.223 -0.230 0.000 2.461 178 L HA 0.095 4.431 4.340 -0.007 0.000 0.272 178 L C 0.699 177.499 176.870 -0.118 0.000 1.197 178 L CA 0.298 54.899 54.840 -0.398 0.000 0.836 178 L CB 0.628 42.025 42.059 -1.104 0.000 1.105 178 L HN 0.627 nan 8.230 nan 0.000 0.477 179 M N 2.704 122.311 119.600 0.011 0.000 2.274 179 M HA 0.341 4.817 4.480 -0.007 0.000 0.344 179 M C -0.559 175.971 176.300 0.383 0.000 1.161 179 M CA -0.289 55.134 55.300 0.206 0.000 1.126 179 M CB 1.850 34.558 32.600 0.180 0.000 1.522 179 M HN 0.319 nan 8.290 nan 0.000 0.461 180 V N 3.513 123.659 119.914 0.388 0.000 2.407 180 V HA 0.662 4.778 4.120 -0.007 0.000 0.291 180 V C -0.388 175.888 176.094 0.302 0.000 1.018 180 V CA -0.083 62.436 62.300 0.366 0.000 0.842 180 V CB 1.620 33.616 31.823 0.288 0.000 0.996 180 V HN 1.024 nan 8.190 nan 0.000 0.426 181 T N 3.738 118.492 114.554 0.333 0.000 2.858 181 T HA 0.962 5.308 4.350 -0.007 0.000 0.285 181 T C -0.366 174.584 174.700 0.416 0.000 1.052 181 T CA -0.407 61.878 62.100 0.308 0.000 1.009 181 T CB 2.075 71.148 68.868 0.343 0.000 1.241 181 T HN 1.662 nan 8.240 nan 0.000 0.542 182 A N 0.128 123.147 122.820 0.332 0.000 2.488 182 A HA 0.842 5.158 4.320 -0.007 0.000 0.298 182 A C -0.396 177.421 177.584 0.388 0.000 1.044 182 A CA -0.704 51.611 52.037 0.463 0.000 0.693 182 A CB 1.180 20.470 19.000 0.484 0.000 1.272 182 A HN 1.534 nan 8.150 nan 0.000 0.402 183 A N 1.452 124.561 122.820 0.481 0.000 2.309 183 A HA 0.623 4.938 4.320 -0.007 0.000 0.290 183 A C 0.282 178.004 177.584 0.231 0.000 1.206 183 A CA 0.107 52.371 52.037 0.379 0.000 0.850 183 A CB -0.248 18.990 19.000 0.396 0.000 1.118 183 A HN 2.151 nan 8.150 nan 0.000 0.523 184 V N 0.040 119.990 119.914 0.059 0.000 2.960 184 V HA 0.910 5.025 4.120 -0.007 0.000 0.315 184 V C 0.482 176.660 176.094 0.139 0.000 1.087 184 V CA -0.670 61.629 62.300 -0.001 0.000 0.982 184 V CB 1.075 32.560 31.823 -0.563 0.000 1.039 184 V HN 1.526 nan 8.190 nan 0.000 0.437 185 A N 1.755 124.806 122.820 0.385 0.000 2.483 185 A HA 0.666 4.982 4.320 -0.007 0.000 0.238 185 A C 1.238 178.954 177.584 0.220 0.000 1.070 185 A CA 0.345 52.533 52.037 0.252 0.000 0.770 185 A CB 0.481 19.489 19.000 0.014 0.000 1.008 185 A HN 2.067 nan 8.150 nan 0.000 0.497 186 A N 2.151 125.009 122.820 0.063 0.000 2.140 186 A HA 0.466 4.781 4.320 -0.007 0.000 0.209 186 A C 1.368 178.957 177.584 0.009 0.000 1.181 186 A CA 0.791 52.864 52.037 0.060 0.000 0.824 186 A CB -0.480 18.497 19.000 -0.039 0.000 0.879 186 A HN 1.487 nan 8.150 nan 0.000 0.480 187 G N 0.464 109.224 108.800 -0.067 0.000 2.354 187 G HA2 0.405 4.361 3.960 -0.007 0.000 0.266 187 G HA3 0.405 4.361 3.960 -0.007 0.000 0.266 187 G C 0.756 175.569 174.900 -0.145 0.000 1.242 187 G CA -0.416 44.624 45.100 -0.101 0.000 0.923 187 G HN 0.064 nan 8.290 nan 0.000 0.476 188 I N 2.842 123.303 120.570 -0.182 0.000 2.208 188 I HA -0.231 3.934 4.170 -0.007 0.000 0.245 188 I C 2.914 178.883 176.117 -0.246 0.000 1.097 188 I CA 1.854 62.940 61.300 -0.357 0.000 1.363 188 I CB -1.253 36.453 38.000 -0.490 0.000 1.051 188 I HN 0.591 nan 8.210 nan 0.000 0.413 189 S N 1.447 117.059 115.700 -0.146 0.000 2.382 189 S HA -0.158 4.307 4.470 -0.007 0.000 0.228 189 S C 1.723 176.239 174.600 -0.139 0.000 1.027 189 S CA 1.227 59.359 58.200 -0.113 0.000 0.991 189 S CB -0.611 62.544 63.200 -0.074 0.000 0.823 189 S HN 0.430 nan 8.310 nan 0.000 0.469 190 N N 1.859 120.453 118.700 -0.177 0.000 2.216 190 N HA 0.159 4.895 4.740 -0.007 0.000 0.183 190 N C 1.685 177.100 175.510 -0.158 0.000 1.017 190 N CA 1.066 53.973 53.050 -0.237 0.000 0.861 190 N CB -0.502 37.722 38.487 -0.438 0.000 0.986 190 N HN 0.467 nan 8.380 nan 0.000 0.428 191 I N 1.316 121.848 120.570 -0.063 0.000 2.179 191 I HA -0.270 3.896 4.170 -0.007 0.000 0.242 191 I C 2.206 178.320 176.117 -0.005 0.000 1.088 191 I CA 1.148 62.495 61.300 0.079 0.000 1.357 191 I CB -0.220 37.685 38.000 -0.158 0.000 1.051 191 I HN 0.126 nan 8.210 nan 0.000 0.409 192 Q N 0.326 120.076 119.800 -0.083 0.000 2.119 192 Q HA -0.160 4.176 4.340 -0.007 0.000 0.201 192 Q C 2.291 178.239 176.000 -0.086 0.000 0.972 192 Q CA 1.994 57.762 55.803 -0.059 0.000 0.847 192 Q CB -0.116 28.591 28.738 -0.052 0.000 0.903 192 Q HN 0.585 nan 8.270 nan 0.000 0.433 193 S N -1.191 114.431 115.700 -0.130 0.000 2.528 193 S HA 0.080 4.546 4.470 -0.007 0.000 0.219 193 S C 1.639 176.084 174.600 -0.258 0.000 0.985 193 S CA 0.426 58.532 58.200 -0.157 0.000 0.914 193 S CB 0.502 63.616 63.200 -0.142 0.000 0.776 193 S HN 0.383 nan 8.310 nan 0.000 0.526 194 G N -0.340 108.228 108.800 -0.387 0.000 2.673 194 G HA2 0.382 4.338 3.960 -0.007 0.000 0.208 194 G HA3 0.382 4.338 3.960 -0.007 0.000 0.208 194 G C -0.185 174.185 174.900 -0.884 0.000 1.128 194 G CA -0.229 44.373 45.100 -0.831 0.000 0.805 194 G HN 0.532 nan 8.290 nan 0.000 0.526 195 Y N 0.191 120.473 120.300 -0.029 0.000 2.421 195 Y HA 0.442 4.988 4.550 -0.007 0.000 0.339 195 Y C -0.509 175.401 175.900 0.017 0.000 0.996 195 Y CA -1.161 56.974 58.100 0.058 0.000 1.046 195 Y CB 1.655 40.215 38.460 0.168 0.000 1.226 195 Y HN -0.045 nan 8.280 nan 0.000 0.445 196 E N 4.015 124.334 120.200 0.198 0.000 1.802 196 E HA 0.166 4.512 4.350 -0.007 0.000 0.265 196 E C 0.614 177.291 176.600 0.128 0.000 1.168 196 E CA 0.010 56.485 56.400 0.126 0.000 1.033 196 E CB 0.225 30.004 29.700 0.132 0.000 1.095 196 E HN 0.731 nan 8.360 nan 0.000 0.436 197 I N 2.528 123.151 120.570 0.088 0.000 2.118 197 I HA -0.263 3.903 4.170 -0.007 0.000 0.241 197 I C -0.719 175.438 176.117 0.067 0.000 1.070 197 I CA 1.334 62.688 61.300 0.090 0.000 1.327 197 I CB -1.333 36.635 38.000 -0.055 0.000 1.034 197 I HN 0.311 nan 8.210 nan 0.000 0.405 198 P HA -0.211 nan 4.420 nan 0.000 0.215 198 P C 1.596 178.875 177.300 -0.035 0.000 1.157 198 P CA 1.474 64.567 63.100 -0.013 0.000 0.874 198 P CB 0.029 31.714 31.700 -0.026 0.000 0.790 199 Q N -0.812 118.977 119.800 -0.017 0.000 2.089 199 Q HA -0.055 4.280 4.340 -0.007 0.000 0.195 199 Q C 1.973 177.919 176.000 -0.091 0.000 0.963 199 Q CA 1.000 56.763 55.803 -0.068 0.000 0.834 199 Q CB -1.319 27.439 28.738 0.035 0.000 0.906 199 Q HN 0.042 nan 8.270 nan 0.000 0.452 200 L N 0.030 121.276 121.223 0.040 0.000 2.042 200 L HA -0.131 4.204 4.340 -0.007 0.000 0.210 200 L C 2.020 178.909 176.870 0.033 0.000 1.076 200 L CA 2.024 56.907 54.840 0.072 0.000 0.749 200 L CB -0.704 41.427 42.059 0.121 0.000 0.893 200 L HN 0.137 nan 8.230 nan 0.000 0.432 201 S N -0.817 114.899 115.700 0.027 0.000 2.399 201 S HA -0.163 4.303 4.470 -0.007 0.000 0.231 201 S C 1.821 176.382 174.600 -0.064 0.000 1.022 201 S CA 0.935 59.143 58.200 0.013 0.000 0.983 201 S CB -0.268 62.964 63.200 0.054 0.000 0.803 201 S HN 0.532 nan 8.310 nan 0.000 0.480 202 Q N 0.072 119.768 119.800 -0.173 0.000 2.119 202 Q HA -0.021 4.315 4.340 -0.007 0.000 0.201 202 Q C 1.543 177.408 176.000 -0.225 0.000 0.972 202 Q CA 1.405 57.047 55.803 -0.269 0.000 0.847 202 Q CB -0.404 28.062 28.738 -0.453 0.000 0.903 202 Q HN 0.733 nan 8.270 nan 0.000 0.433 203 Y N -0.027 120.259 120.300 -0.024 0.000 2.397 203 Y HA 0.084 4.630 4.550 -0.008 0.000 0.292 203 Y C 1.082 176.971 175.900 -0.018 0.000 1.115 203 Y CA -0.552 57.531 58.100 -0.028 0.000 1.208 203 Y CB 0.364 38.793 38.460 -0.052 0.000 1.046 203 Y HN -0.041 nan 8.280 nan 0.000 0.552 204 L N 1.169 122.461 121.223 0.115 0.000 2.439 204 L HA -0.040 4.296 4.340 -0.007 0.000 0.269 204 L C 0.772 177.645 176.870 0.005 0.000 1.179 204 L CA -0.102 54.786 54.840 0.080 0.000 0.828 204 L CB 0.545 42.641 42.059 0.060 0.000 1.106 204 L HN 0.238 nan 8.230 nan 0.000 0.467 205 D N 0.893 121.295 120.400 0.003 0.000 2.162 205 D HA -0.015 4.620 4.640 -0.007 0.000 0.205 205 D C -0.362 175.632 176.300 -0.510 0.000 0.964 205 D CA 1.565 55.455 54.000 -0.184 0.000 0.847 205 D CB 0.308 41.092 40.800 -0.026 0.000 0.988 205 D HN 0.321 nan 8.370 nan 0.000 0.480 206 Y N -0.926 119.373 120.300 -0.002 0.000 2.562 206 Y HA 0.443 4.989 4.550 -0.007 0.000 0.345 206 Y C -0.474 175.254 175.900 -0.287 0.000 1.045 206 Y CA -0.897 57.129 58.100 -0.123 0.000 1.028 206 Y CB 2.081 40.474 38.460 -0.111 0.000 1.297 206 Y HN -0.337 nan 8.280 nan 0.000 0.463 207 I N 2.585 123.079 120.570 -0.127 0.000 2.390 207 I HA 0.276 4.441 4.170 -0.007 0.000 0.283 207 I C -1.078 174.893 176.117 -0.244 0.000 1.016 207 I CA -0.540 60.610 61.300 -0.250 0.000 1.151 207 I CB 0.825 38.652 38.000 -0.289 0.000 1.293 207 I HN 0.612 nan 8.210 nan 0.000 0.458 208 H N 5.074 124.162 119.070 0.032 0.000 2.820 208 H HA 0.339 4.891 4.556 -0.007 0.000 0.278 208 H C -0.465 174.822 175.328 -0.068 0.000 1.142 208 H CA -0.708 55.389 56.048 0.081 0.000 1.346 208 H CB 0.740 30.681 29.762 0.299 0.000 1.438 208 H HN 0.256 nan 8.280 nan 0.000 0.473 209 V N 5.056 124.918 119.914 -0.086 0.000 2.406 209 V HA 0.032 4.147 4.120 -0.007 0.000 0.272 209 V C 0.780 176.753 176.094 -0.202 0.000 1.043 209 V CA -0.399 61.742 62.300 -0.265 0.000 0.915 209 V CB 0.937 32.502 31.823 -0.429 0.000 0.988 209 V HN 0.891 nan 8.190 nan 0.000 0.466 210 M N 4.179 123.616 119.600 -0.271 0.000 3.706 210 M HA 0.074 4.550 4.480 -0.007 0.000 0.204 210 M C 0.745 176.557 176.300 -0.813 0.000 1.455 210 M CA -0.066 54.834 55.300 -0.667 0.000 1.659 210 M CB -0.423 31.905 32.600 -0.452 0.000 1.076 210 M HN 0.790 nan 8.290 nan 0.000 0.577 211 T N -0.199 114.013 114.554 -0.570 0.000 4.475 211 T HA 0.266 4.611 4.350 -0.007 0.000 0.254 211 T C -0.535 174.045 174.700 -0.200 0.000 1.160 211 T CA -0.223 61.694 62.100 -0.305 0.000 1.091 211 T CB -1.068 67.691 68.868 -0.182 0.000 1.377 211 T HN 0.508 nan 8.240 nan 0.000 1.057 212 Y N -2.662 117.662 120.300 0.040 0.000 2.788 212 Y HA 0.498 5.043 4.550 -0.007 0.000 0.335 212 Y C -0.359 175.639 175.900 0.163 0.000 1.287 212 Y CA -1.979 56.174 58.100 0.089 0.000 1.068 212 Y CB -0.039 38.494 38.460 0.121 0.000 1.340 212 Y HN 0.170 nan 8.280 nan 0.000 0.449 213 D N 0.568 121.315 120.400 0.579 0.000 2.701 213 D HA -0.177 4.458 4.640 -0.007 0.000 0.235 213 D C 0.647 177.157 176.300 0.351 0.000 1.155 213 D CA 1.102 55.440 54.000 0.563 0.000 0.649 213 D CB -0.918 40.173 40.800 0.485 0.000 1.050 213 D HN 0.711 nan 8.370 nan 0.000 0.425 214 L N -0.743 120.598 121.223 0.198 0.000 2.209 214 L HA -0.030 4.305 4.340 -0.007 0.000 0.207 214 L C 1.153 177.874 176.870 -0.249 0.000 1.094 214 L CA 0.950 55.770 54.840 -0.034 0.000 0.790 214 L CB -0.013 41.972 42.059 -0.124 0.000 0.932 214 L HN 0.216 nan 8.230 nan 0.000 0.447 215 H N -1.115 118.025 119.070 0.118 0.000 2.865 215 H HA 0.714 5.266 4.556 -0.007 0.000 0.372 215 H C -0.399 174.557 175.328 -0.619 0.000 1.173 215 H CA -0.168 55.803 56.048 -0.129 0.000 1.147 215 H CB 2.210 31.929 29.762 -0.071 0.000 1.805 215 H HN 0.012 nan 8.280 nan 0.000 0.553 216 G N -0.592 107.490 108.800 -1.197 0.000 2.441 216 G HA2 0.176 4.132 3.960 -0.007 0.000 0.294 216 G HA3 0.176 4.132 3.960 -0.007 0.000 0.294 216 G C 0.421 174.510 174.900 -1.351 0.000 1.393 216 G CA -0.046 44.005 45.100 -1.747 0.000 0.796 216 G HN 0.482 nan 8.290 nan 0.000 0.494 217 S N -1.264 113.778 115.700 -1.097 0.000 2.500 217 S HA -0.134 4.332 4.470 -0.007 0.000 0.239 217 S C 1.870 176.331 174.600 -0.232 0.000 0.989 217 S CA 1.919 59.811 58.200 -0.513 0.000 0.951 217 S CB -0.687 62.228 63.200 -0.474 0.000 0.759 217 S HN 1.110 nan 8.310 nan 0.000 0.523 218 W N 1.759 123.007 121.300 -0.086 0.000 2.421 218 W HA 0.206 4.861 4.660 -0.008 0.000 0.270 218 W C 1.424 177.939 176.519 -0.005 0.000 1.233 218 W CA 0.648 57.966 57.345 -0.044 0.000 1.226 218 W CB -0.564 28.869 29.460 -0.045 0.000 1.121 218 W HN 0.269 nan 8.180 nan 0.000 0.579 219 E N 0.114 120.194 120.200 -0.199 0.000 2.371 219 E HA 0.142 4.487 4.350 -0.007 0.000 0.194 219 E C 2.020 178.604 176.600 -0.028 0.000 1.012 219 E CA 0.666 57.052 56.400 -0.022 0.000 0.860 219 E CB -0.259 29.408 29.700 -0.055 0.000 0.811 219 E HN 0.405 nan 8.360 nan 0.000 0.502 220 G N 0.331 109.037 108.800 -0.157 0.000 2.179 220 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.260 220 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.260 220 G C -0.306 174.128 174.900 -0.776 0.000 0.977 220 G CA 0.436 45.293 45.100 -0.405 0.000 0.641 220 G HN 0.241 nan 8.290 nan 0.000 0.533 221 Y N -0.010 120.186 120.300 -0.173 0.000 2.562 221 Y HA 0.578 5.124 4.550 -0.007 0.000 0.345 221 Y C 0.792 176.356 175.900 -0.560 0.000 1.045 221 Y CA -0.443 57.456 58.100 -0.334 0.000 1.028 221 Y CB 1.291 39.555 38.460 -0.326 0.000 1.297 221 Y HN 0.320 nan 8.280 nan 0.000 0.463 222 T N -0.441 113.602 114.554 -0.852 0.000 2.928 222 T HA 0.608 4.954 4.350 -0.007 0.000 0.305 222 T C 0.251 174.262 174.700 -1.149 0.000 1.035 222 T CA 0.122 61.169 62.100 -1.757 0.000 1.145 222 T CB 0.654 67.968 68.868 -2.591 0.000 0.963 222 T HN 1.026 nan 8.240 nan 0.000 0.545 223 G N 1.481 109.739 108.800 -0.902 0.000 2.660 223 G HA2 0.514 4.469 3.960 -0.007 0.000 0.290 223 G HA3 0.514 4.469 3.960 -0.007 0.000 0.290 223 G C -1.343 173.611 174.900 0.091 0.000 1.432 223 G CA -0.885 43.953 45.100 -0.437 0.000 0.807 223 G HN 0.643 nan 8.290 nan 0.000 0.485 224 E N 0.356 120.643 120.200 0.146 0.000 2.301 224 E HA 0.110 4.456 4.350 -0.007 0.000 0.275 224 E C 0.817 177.612 176.600 0.324 0.000 1.030 224 E CA -0.635 55.928 56.400 0.272 0.000 0.852 224 E CB 2.013 31.794 29.700 0.136 0.000 1.060 224 E HN 0.526 nan 8.360 nan 0.000 0.401 225 N N 1.396 120.286 118.700 0.318 0.000 2.069 225 N HA -0.165 4.571 4.740 -0.007 0.000 0.191 225 N C 0.309 175.943 175.510 0.205 0.000 1.031 225 N CA 1.251 54.495 53.050 0.323 0.000 0.852 225 N CB 0.241 38.887 38.487 0.266 0.000 1.018 225 N HN 0.215 nan 8.380 nan 0.000 0.423 226 S N 0.091 115.857 115.700 0.111 0.000 2.486 226 S HA 0.341 4.807 4.470 -0.007 0.000 0.144 226 S C -2.916 171.644 174.600 -0.067 0.000 1.542 226 S CA -1.248 56.964 58.200 0.020 0.000 1.262 226 S CB 0.432 63.633 63.200 0.001 0.000 1.462 226 S HN 0.109 nan 8.310 nan 0.000 0.381 227 P HA 0.109 nan 4.420 nan 0.000 0.271 227 P C 0.893 178.059 177.300 -0.224 0.000 1.216 227 P CA -0.492 62.548 63.100 -0.100 0.000 0.771 227 P CB 0.962 32.660 31.700 -0.005 0.000 0.864 228 L N 3.908 124.912 121.223 -0.365 0.000 2.072 228 L HA 0.052 4.388 4.340 -0.007 0.000 0.205 228 L C 0.280 176.710 176.870 -0.735 0.000 1.079 228 L CA 1.736 56.149 54.840 -0.712 0.000 0.752 228 L CB -0.838 40.640 42.059 -0.969 0.000 0.906 228 L HN 0.267 nan 8.230 nan 0.000 0.436 229 Y N -0.330 119.880 120.300 -0.149 0.000 2.562 229 Y HA 0.399 4.945 4.550 -0.007 0.000 0.343 229 Y C 0.400 176.285 175.900 -0.025 0.000 1.025 229 Y CA -1.643 56.417 58.100 -0.067 0.000 1.082 229 Y CB 0.718 39.157 38.460 -0.035 0.000 1.264 229 Y HN -0.005 nan 8.280 nan 0.000 0.478 238 N N 2.723 121.175 118.700 -0.414 0.000 2.396 238 N HA 0.285 5.020 4.740 -0.007 0.000 0.180 238 N C 1.655 177.014 175.510 -0.252 0.000 1.028 238 N CA 1.317 54.225 53.050 -0.237 0.000 0.893 238 N CB -0.441 37.958 38.487 -0.147 0.000 0.967 238 N HN 0.732 nan 8.380 nan 0.000 0.440 239 A N -0.210 122.364 122.820 -0.410 0.000 2.168 239 A HA -0.049 4.266 4.320 -0.007 0.000 0.215 239 A C 0.984 178.394 177.584 -0.290 0.000 1.152 239 A CA 0.542 52.402 52.037 -0.295 0.000 0.716 239 A CB -0.466 18.375 19.000 -0.266 0.000 0.794 239 A HN 0.195 nan 8.150 nan 0.000 0.465 240 Y N -0.539 119.494 120.300 -0.445 0.000 2.517 240 Y HA 0.227 4.773 4.550 -0.007 0.000 0.281 240 Y C 0.982 176.776 175.900 -0.178 0.000 1.125 240 Y CA -0.536 57.203 58.100 -0.603 0.000 1.283 240 Y CB -0.586 37.549 38.460 -0.541 0.000 1.042 240 Y HN 0.139 nan 8.280 nan 0.000 0.547 241 L N 2.914 124.128 121.223 -0.015 0.000 2.533 241 L HA 0.157 4.493 4.340 -0.007 0.000 0.239 241 L C -0.569 176.288 176.870 -0.021 0.000 1.376 241 L CA -0.091 54.715 54.840 -0.056 0.000 1.240 241 L CB -1.296 40.644 42.059 -0.197 0.000 1.487 241 L HN 0.314 nan 8.230 nan 0.000 0.419 242 N N -2.859 115.861 118.700 0.034 0.000 2.710 242 N HA 0.264 4.999 4.740 -0.007 0.000 0.257 242 N C 0.293 175.793 175.510 -0.016 0.000 1.327 242 N CA -0.988 52.063 53.050 0.002 0.000 0.861 242 N CB 1.236 39.739 38.487 0.026 0.000 1.532 242 N HN -0.243 nan 8.380 nan 0.000 0.499 243 V N -0.274 119.543 119.914 -0.161 0.000 2.287 243 V HA -0.278 3.838 4.120 -0.007 0.000 0.248 243 V C 1.880 177.886 176.094 -0.147 0.000 1.053 243 V CA 2.328 64.489 62.300 -0.232 0.000 1.027 243 V CB -0.707 30.830 31.823 -0.476 0.000 0.646 243 V HN 0.925 nan 8.190 nan 0.000 0.447 244 D N -1.006 119.269 120.400 -0.208 0.000 2.097 244 D HA -0.258 4.378 4.640 -0.007 0.000 0.195 244 D C 2.096 178.593 176.300 0.328 0.000 0.989 244 D CA 1.812 55.881 54.000 0.114 0.000 0.827 244 D CB -0.068 40.848 40.800 0.195 0.000 0.966 244 D HN 0.537 nan 8.370 nan 0.000 0.456 245 Y N 0.985 121.393 120.300 0.180 0.000 2.181 245 Y HA -0.187 4.359 4.550 -0.007 0.000 0.288 245 Y C 2.355 178.380 175.900 0.208 0.000 1.146 245 Y CA 1.372 59.596 58.100 0.207 0.000 1.164 245 Y CB -0.240 38.336 38.460 0.194 0.000 0.982 245 Y HN -0.156 nan 8.280 nan 0.000 0.515 246 V N -0.071 120.019 119.914 0.295 0.000 2.307 246 V HA -0.341 3.775 4.120 -0.007 0.000 0.245 246 V C 2.332 178.598 176.094 0.288 0.000 1.045 246 V CA 1.953 64.404 62.300 0.251 0.000 1.024 246 V CB -0.617 31.318 31.823 0.187 0.000 0.651 246 V HN 0.407 nan 8.190 nan 0.000 0.449 247 M N 0.044 119.774 119.600 0.216 0.000 2.159 247 M HA -0.110 4.366 4.480 -0.007 0.000 0.263 247 M C 2.023 178.487 176.300 0.273 0.000 1.063 247 M CA 1.451 56.833 55.300 0.138 0.000 1.110 247 M CB -1.601 31.011 32.600 0.020 0.000 1.374 247 M HN 0.403 nan 8.290 nan 0.000 0.411 248 N N -0.725 118.160 118.700 0.309 0.000 2.270 248 N HA -0.152 4.584 4.740 -0.007 0.000 0.181 248 N C 1.788 177.335 175.510 0.062 0.000 1.016 248 N CA 0.895 54.083 53.050 0.229 0.000 0.870 248 N CB -0.270 38.335 38.487 0.196 0.000 0.979 248 N HN 0.389 nan 8.380 nan 0.000 0.431 249 Y N 0.071 120.268 120.300 -0.172 0.000 2.181 249 Y HA -0.223 4.322 4.550 -0.007 0.000 0.288 249 Y C 1.970 177.772 175.900 -0.163 0.000 1.146 249 Y CA 1.658 59.586 58.100 -0.285 0.000 1.164 249 Y CB -0.365 37.842 38.460 -0.423 0.000 0.982 249 Y HN 0.031 nan 8.280 nan 0.000 0.515 250 W N 0.892 122.240 121.300 0.081 0.000 2.355 250 W HA -0.164 4.492 4.660 -0.006 0.000 0.309 250 W C 2.711 179.215 176.519 -0.025 0.000 1.206 250 W CA 2.075 59.435 57.345 0.026 0.000 1.284 250 W CB -0.407 29.062 29.460 0.014 0.000 1.145 250 W HN -0.084 nan 8.180 nan 0.000 0.502 251 K N 0.262 120.820 120.400 0.264 0.000 2.026 251 K HA -0.206 4.109 4.320 -0.007 0.000 0.208 251 K C 1.393 178.017 176.600 0.041 0.000 1.048 251 K CA 2.012 58.412 56.287 0.189 0.000 0.929 251 K CB -0.389 32.277 32.500 0.277 0.000 0.713 251 K HN -0.034 nan 8.250 nan 0.000 0.439 252 D N 0.410 120.781 120.400 -0.049 0.000 2.264 252 D HA -0.090 4.546 4.640 -0.007 0.000 0.208 252 D C 0.964 177.141 176.300 -0.205 0.000 0.966 252 D CA 0.791 54.712 54.000 -0.133 0.000 0.864 252 D CB -0.057 40.630 40.800 -0.188 0.000 0.933 252 D HN 0.258 nan 8.370 nan 0.000 0.499 253 N N -0.780 117.755 118.700 -0.276 0.000 2.235 253 N HA 0.153 4.888 4.740 -0.007 0.000 0.209 253 N C 1.032 176.446 175.510 -0.160 0.000 1.122 253 N CA 0.448 53.311 53.050 -0.312 0.000 0.845 253 N CB 1.914 40.053 38.487 -0.580 0.000 1.004 253 N HN 0.222 nan 8.380 nan 0.000 0.499 254 G N 0.017 108.774 108.800 -0.071 0.000 2.551 254 G HA2 -0.127 3.829 3.960 -0.007 0.000 0.186 254 G HA3 -0.127 3.829 3.960 -0.007 0.000 0.186 254 G C 0.029 174.953 174.900 0.041 0.000 1.002 254 G CA -0.029 45.060 45.100 -0.019 0.000 0.723 254 G HN 0.393 nan 8.290 nan 0.000 0.481 255 A N 2.270 125.158 122.820 0.113 0.000 2.354 255 A HA 0.712 5.027 4.320 -0.007 0.000 0.281 255 A C -1.907 175.749 177.584 0.119 0.000 1.174 255 A CA -1.103 51.029 52.037 0.158 0.000 0.828 255 A CB 0.255 19.440 19.000 0.308 0.000 1.099 255 A HN 0.134 nan 8.150 nan 0.000 0.516 256 P HA 0.156 nan 4.420 nan 0.000 0.268 256 P C 0.853 178.226 177.300 0.122 0.000 1.205 256 P CA 0.396 63.535 63.100 0.066 0.000 0.771 256 P CB 1.026 32.740 31.700 0.023 0.000 0.858 257 A N 2.965 125.865 122.820 0.133 0.000 1.933 257 A HA -0.222 4.093 4.320 -0.007 0.000 0.218 257 A C 2.110 179.840 177.584 0.244 0.000 1.175 257 A CA 1.884 54.061 52.037 0.233 0.000 0.628 257 A CB -1.155 17.870 19.000 0.041 0.000 0.814 257 A HN 0.546 nan 8.150 nan 0.000 0.444 258 E N 0.218 120.495 120.200 0.129 0.000 2.265 258 E HA -0.125 4.220 4.350 -0.007 0.000 0.196 258 E C 1.755 178.455 176.600 0.166 0.000 0.996 258 E CA 1.547 58.022 56.400 0.124 0.000 0.832 258 E CB -0.177 29.552 29.700 0.048 0.000 0.756 258 E HN 0.628 nan 8.360 nan 0.000 0.491 259 K N -0.666 119.806 120.400 0.119 0.000 2.356 259 K HA 0.164 4.479 4.320 -0.007 0.000 0.195 259 K C 0.040 176.735 176.600 0.157 0.000 1.037 259 K CA -0.106 56.235 56.287 0.090 0.000 1.014 259 K CB 0.287 32.769 32.500 -0.029 0.000 0.815 259 K HN 0.131 nan 8.250 nan 0.000 0.507 260 L N 2.630 123.948 121.223 0.158 0.000 2.360 260 L HA 0.167 4.502 4.340 -0.007 0.000 0.276 260 L C -0.278 176.648 176.870 0.093 0.000 1.121 260 L CA -0.195 54.683 54.840 0.063 0.000 0.845 260 L CB 0.610 42.694 42.059 0.041 0.000 1.143 260 L HN -0.013 nan 8.230 nan 0.000 0.452 261 I N 4.422 125.015 120.570 0.038 0.000 2.418 261 I HA 0.276 4.442 4.170 -0.007 0.000 0.287 261 I C 0.030 176.194 176.117 0.079 0.000 1.008 261 I CA -0.592 60.783 61.300 0.124 0.000 1.104 261 I CB 1.800 39.947 38.000 0.245 0.000 1.264 261 I HN 0.152 nan 8.210 nan 0.000 0.438 262 V N 4.947 124.937 119.914 0.126 0.000 2.583 262 V HA 0.389 4.505 4.120 -0.007 0.000 0.287 262 V C 1.023 177.293 176.094 0.294 0.000 1.051 262 V CA -0.449 61.936 62.300 0.141 0.000 1.010 262 V CB 1.283 33.258 31.823 0.252 0.000 0.988 262 V HN 0.930 nan 8.190 nan 0.000 0.478 263 G N 3.796 112.691 108.800 0.158 0.000 2.339 263 G HA2 0.527 4.483 3.960 -0.007 0.000 0.287 263 G HA3 0.527 4.483 3.960 -0.007 0.000 0.287 263 G C -1.053 174.026 174.900 0.298 0.000 1.163 263 G CA -0.151 45.137 45.100 0.314 0.000 0.872 263 G HN 0.416 nan 8.290 nan 0.000 0.464 264 F N 4.023 124.107 119.950 0.223 0.000 2.427 264 F HA 0.416 4.940 4.527 -0.006 0.000 0.348 264 F C -1.947 173.991 175.800 0.231 0.000 1.125 264 F CA -2.555 55.457 58.000 0.019 0.000 0.989 264 F CB 3.082 41.829 39.000 -0.421 0.000 1.165 264 F HN 0.248 nan 8.300 nan 0.000 0.442 265 P HA 0.202 nan 4.420 nan 0.000 0.297 265 P C 0.042 177.500 177.300 0.263 0.000 1.319 265 P CA -0.548 62.614 63.100 0.104 0.000 0.810 265 P CB 1.272 32.702 31.700 -0.451 0.000 0.947 266 T N 0.722 115.467 114.554 0.318 0.000 3.284 266 T HA 0.338 4.683 4.350 -0.007 0.000 0.249 266 T C 0.117 174.971 174.700 0.257 0.000 0.944 266 T CA -0.290 61.931 62.100 0.201 0.000 0.919 266 T CB -1.332 67.644 68.868 0.181 0.000 1.089 266 T HN 0.495 nan 8.240 nan 0.000 0.576 267 Y N -2.440 117.949 120.300 0.148 0.000 2.670 267 Y HA 0.819 5.365 4.550 -0.008 0.000 0.334 267 Y C -0.274 175.726 175.900 0.167 0.000 1.185 267 Y CA -1.813 56.358 58.100 0.119 0.000 1.053 267 Y CB 0.866 39.354 38.460 0.045 0.000 1.298 267 Y HN 0.161 nan 8.280 nan 0.000 0.459 268 G N -0.105 108.827 108.800 0.221 0.000 2.658 268 G HA2 0.472 4.428 3.960 -0.007 0.000 0.292 268 G HA3 0.472 4.428 3.960 -0.007 0.000 0.292 268 G C -2.010 172.987 174.900 0.161 0.000 1.320 268 G CA -1.045 44.166 45.100 0.184 0.000 0.933 268 G HN 0.768 nan 8.290 nan 0.000 0.476 269 H N 0.629 119.851 119.070 0.254 0.000 2.473 269 H HA 0.290 4.842 4.556 -0.007 0.000 0.327 269 H C -0.184 175.167 175.328 0.037 0.000 1.105 269 H CA -0.292 55.812 56.048 0.093 0.000 1.280 269 H CB 1.924 31.695 29.762 0.015 0.000 1.450 269 H HN 0.634 nan 8.280 nan 0.000 0.492 270 N N 1.785 120.384 118.700 -0.168 0.000 2.432 270 N HA 0.400 5.135 4.740 -0.007 0.000 0.292 270 N C -1.326 173.996 175.510 -0.313 0.000 1.193 270 N CA -0.508 52.428 53.050 -0.190 0.000 0.878 270 N CB 1.246 39.244 38.487 -0.815 0.000 1.252 270 N HN 0.184 nan 8.380 nan 0.000 0.520 271 F N -0.952 118.964 119.950 -0.057 0.000 2.613 271 F HA 0.480 5.003 4.527 -0.007 0.000 0.310 271 F C -0.481 175.307 175.800 -0.019 0.000 1.085 271 F CA -1.054 56.929 58.000 -0.030 0.000 0.945 271 F CB 1.420 40.417 39.000 -0.004 0.000 1.298 271 F HN 0.201 nan 8.300 nan 0.000 0.455 272 I N 3.629 124.285 120.570 0.144 0.000 2.304 272 I HA 0.265 4.430 4.170 -0.007 0.000 0.291 272 I C -0.150 176.019 176.117 0.086 0.000 1.018 272 I CA -0.533 60.829 61.300 0.102 0.000 1.260 272 I CB 0.817 38.844 38.000 0.045 0.000 1.390 272 I HN 0.416 nan 8.210 nan 0.000 0.475 273 L N 5.614 126.894 121.223 0.095 0.000 2.410 273 L HA 0.132 4.468 4.340 -0.007 0.000 0.273 273 L C 1.657 178.530 176.870 0.005 0.000 1.144 273 L CA -0.005 54.849 54.840 0.024 0.000 0.863 273 L CB 0.543 42.636 42.059 0.056 0.000 1.140 273 L HN 0.621 nan 8.230 nan 0.000 0.463 274 S N 1.554 117.230 115.700 -0.041 0.000 2.382 274 S HA -0.118 4.348 4.470 -0.007 0.000 0.228 274 S C 0.779 175.369 174.600 -0.017 0.000 1.027 274 S CA 1.198 59.375 58.200 -0.038 0.000 0.991 274 S CB -0.221 62.937 63.200 -0.070 0.000 0.823 274 S HN 0.721 nan 8.310 nan 0.000 0.469 275 N N 0.091 118.780 118.700 -0.018 0.000 2.430 275 N HA 0.239 4.975 4.740 -0.007 0.000 0.290 275 N C -2.581 172.938 175.510 0.014 0.000 1.063 275 N CA -1.884 51.165 53.050 -0.001 0.000 0.883 275 N CB 1.995 40.474 38.487 -0.013 0.000 1.465 275 N HN -0.132 nan 8.380 nan 0.000 0.493 276 P HA -0.103 nan 4.420 nan 0.000 0.222 276 P C 1.107 178.446 177.300 0.065 0.000 1.147 276 P CA 0.961 64.109 63.100 0.081 0.000 0.790 276 P CB 0.290 32.049 31.700 0.099 0.000 0.780 277 S N -1.214 114.506 115.700 0.034 0.000 2.402 277 S HA -0.087 4.379 4.470 -0.007 0.000 0.229 277 S C 1.281 175.868 174.600 -0.022 0.000 1.021 277 S CA 0.363 58.573 58.200 0.018 0.000 0.974 277 S CB -1.228 61.981 63.200 0.014 0.000 0.800 277 S HN 0.021 nan 8.310 nan 0.000 0.484 278 N N 2.591 121.266 118.700 -0.042 0.000 2.415 278 N HA 0.169 4.904 4.740 -0.007 0.000 0.250 278 N C 0.418 175.846 175.510 -0.136 0.000 1.127 278 N CA 0.574 53.570 53.050 -0.091 0.000 0.945 278 N CB 0.998 39.426 38.487 -0.098 0.000 1.196 278 N HN 0.574 nan 8.380 nan 0.000 0.499 279 T N -0.784 113.665 114.554 -0.175 0.000 3.040 279 T HA 0.306 4.652 4.350 -0.007 0.000 0.266 279 T C 0.964 175.602 174.700 -0.103 0.000 1.005 279 T CA -0.368 61.586 62.100 -0.244 0.000 0.906 279 T CB 0.203 68.597 68.868 -0.790 0.000 1.082 279 T HN 0.236 nan 8.240 nan 0.000 0.531 280 G N 1.551 110.250 108.800 -0.169 0.000 2.535 280 G HA2 0.554 4.509 3.960 -0.007 0.000 0.282 280 G HA3 0.554 4.509 3.960 -0.007 0.000 0.282 280 G C -0.152 174.488 174.900 -0.433 0.000 1.350 280 G CA -0.923 44.063 45.100 -0.189 0.000 1.039 280 G HN 0.329 nan 8.290 nan 0.000 0.509 281 I N 0.923 121.232 120.570 -0.435 0.000 2.588 281 I HA 0.263 4.429 4.170 -0.007 0.000 0.283 281 I C 1.530 177.371 176.117 -0.459 0.000 1.119 281 I CA 1.567 62.565 61.300 -0.504 0.000 1.419 281 I CB 0.245 38.033 38.000 -0.354 0.000 1.394 281 I HN 0.994 nan 8.210 nan 0.000 0.562 282 G N 4.771 113.247 108.800 -0.541 0.000 2.136 282 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.242 282 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.242 282 G C 0.464 175.193 174.900 -0.286 0.000 0.989 282 G CA 0.105 44.957 45.100 -0.413 0.000 0.682 282 G HN 1.024 nan 8.290 nan 0.000 0.522 283 A N 0.518 123.095 122.820 -0.405 0.000 2.440 283 A HA 0.670 4.986 4.320 -0.007 0.000 0.251 283 A C -1.511 175.951 177.584 -0.203 0.000 1.089 283 A CA -0.879 50.977 52.037 -0.302 0.000 0.779 283 A CB 0.376 19.114 19.000 -0.437 0.000 1.022 283 A HN 0.175 nan 8.150 nan 0.000 0.492 284 P HA 0.222 nan 4.420 nan 0.000 0.268 284 P C -0.064 177.085 177.300 -0.251 0.000 1.204 284 P CA 0.367 63.337 63.100 -0.216 0.000 0.768 284 P CB 0.778 32.401 31.700 -0.130 0.000 0.842 285 T N -1.903 112.470 114.554 -0.302 0.000 2.907 285 T HA 0.482 4.828 4.350 -0.007 0.000 0.292 285 T C 0.642 175.259 174.700 -0.138 0.000 1.043 285 T CA -0.550 61.455 62.100 -0.158 0.000 1.003 285 T CB 1.403 70.250 68.868 -0.036 0.000 1.084 285 T HN 0.241 nan 8.240 nan 0.000 0.483 286 S N -0.312 115.348 115.700 -0.068 0.000 2.539 286 S HA 0.641 5.107 4.470 -0.007 0.000 0.221 286 S C 1.004 175.579 174.600 -0.042 0.000 0.987 286 S CA 0.013 58.178 58.200 -0.060 0.000 0.929 286 S CB -0.195 62.983 63.200 -0.038 0.000 0.832 286 S HN 1.742 nan 8.310 nan 0.000 0.492 287 G N 0.454 109.233 108.800 -0.036 0.000 2.359 287 G HA2 0.461 4.417 3.960 -0.007 0.000 0.293 287 G HA3 0.461 4.417 3.960 -0.007 0.000 0.293 287 G C -0.918 173.944 174.900 -0.064 0.000 1.300 287 G CA -0.542 44.534 45.100 -0.040 0.000 0.888 287 G HN 0.768 nan 8.290 nan 0.000 0.541 288 A N -0.538 122.229 122.820 -0.089 0.000 2.445 288 A HA 0.682 4.998 4.320 -0.007 0.000 0.242 288 A C 1.278 178.779 177.584 -0.138 0.000 1.075 288 A CA 1.080 53.025 52.037 -0.154 0.000 0.777 288 A CB 0.068 19.005 19.000 -0.105 0.000 1.013 288 A HN 2.252 nan 8.150 nan 0.000 0.493 289 G N 1.055 109.725 108.800 -0.218 0.000 2.651 289 G HA2 0.488 4.443 3.960 -0.007 0.000 0.260 289 G HA3 0.488 4.443 3.960 -0.007 0.000 0.260 289 G C -2.431 172.326 174.900 -0.238 0.000 1.216 289 G CA -1.016 43.938 45.100 -0.244 0.000 0.913 289 G HN 0.632 nan 8.290 nan 0.000 0.535 290 P HA 0.327 nan 4.420 nan 0.000 0.275 290 P C -0.191 177.093 177.300 -0.026 0.000 1.228 290 P CA -0.163 62.911 63.100 -0.044 0.000 0.786 290 P CB 1.041 32.792 31.700 0.084 0.000 0.927 291 A N 2.925 125.776 122.820 0.051 0.000 2.462 291 A HA 0.475 4.791 4.320 -0.007 0.000 0.243 291 A C 1.076 178.828 177.584 0.281 0.000 1.076 291 A CA 0.231 52.340 52.037 0.120 0.000 0.773 291 A CB -0.638 18.411 19.000 0.082 0.000 1.010 291 A HN 0.635 nan 8.150 nan 0.000 0.493 292 G N 1.375 110.416 108.800 0.401 0.000 2.606 292 G HA2 0.429 4.384 3.960 -0.007 0.000 0.252 292 G HA3 0.429 4.384 3.960 -0.007 0.000 0.252 292 G C -1.211 173.751 174.900 0.105 0.000 1.206 292 G CA -0.701 44.565 45.100 0.277 0.000 0.861 292 G HN 0.547 nan 8.290 nan 0.000 0.561 293 P HA -0.025 nan 4.420 nan 0.000 0.233 293 P C 0.276 177.420 177.300 -0.259 0.000 1.167 293 P CA 1.120 64.102 63.100 -0.196 0.000 0.770 293 P CB 0.167 31.642 31.700 -0.376 0.000 0.837 294 Y N -0.040 120.342 120.300 0.137 0.000 2.351 294 Y HA 0.333 4.879 4.550 -0.007 0.000 0.291 294 Y C 2.814 178.824 175.900 0.184 0.000 1.153 294 Y CA 0.655 58.871 58.100 0.193 0.000 1.193 294 Y CB -0.925 37.723 38.460 0.313 0.000 1.187 294 Y HN -0.166 nan 8.280 nan 0.000 0.524 295 A N 0.270 123.262 122.820 0.287 0.000 2.067 295 A HA 0.000 4.316 4.320 -0.007 0.000 0.217 295 A C 0.945 178.642 177.584 0.187 0.000 1.156 295 A CA 0.756 52.922 52.037 0.215 0.000 0.683 295 A CB -0.519 18.556 19.000 0.124 0.000 0.808 295 A HN 0.421 nan 8.150 nan 0.000 0.455 296 K N -0.254 120.242 120.400 0.159 0.000 3.117 296 K HA -0.163 4.152 4.320 -0.007 0.000 0.269 296 K C -1.037 175.621 176.600 0.098 0.000 1.098 296 K CA 1.177 57.537 56.287 0.122 0.000 0.785 296 K CB -1.685 30.889 32.500 0.122 0.000 1.242 296 K HN 0.759 nan 8.250 nan 0.000 0.491 297 E N 1.108 121.364 120.200 0.093 0.000 2.182 297 E HA 0.175 4.521 4.350 -0.007 0.000 0.258 297 E C -0.449 176.161 176.600 0.017 0.000 0.879 297 E CA -0.527 55.902 56.400 0.050 0.000 0.754 297 E CB 1.746 31.469 29.700 0.039 0.000 1.162 297 E HN 0.201 nan 8.360 nan 0.000 0.419 298 S N 2.215 117.917 115.700 0.004 0.000 2.558 298 S HA 0.190 4.656 4.470 -0.007 0.000 0.293 298 S C 1.323 175.888 174.600 -0.059 0.000 1.292 298 S CA 1.153 59.335 58.200 -0.031 0.000 1.063 298 S CB 0.214 63.406 63.200 -0.013 0.000 0.831 298 S HN 0.875 nan 8.310 nan 0.000 0.499 299 G N 3.431 112.146 108.800 -0.142 0.000 2.184 299 G HA2 -0.180 3.775 3.960 -0.007 0.000 0.264 299 G HA3 -0.180 3.775 3.960 -0.007 0.000 0.264 299 G C 0.032 174.838 174.900 -0.156 0.000 0.975 299 G CA 0.387 45.392 45.100 -0.159 0.000 0.642 299 G HN 0.739 nan 8.290 nan 0.000 0.536 300 I N -0.757 119.703 120.570 -0.183 0.000 2.533 300 I HA 0.548 4.713 4.170 -0.007 0.000 0.290 300 I C -0.908 175.193 176.117 -0.028 0.000 1.056 300 I CA -1.167 60.059 61.300 -0.124 0.000 1.057 300 I CB 1.597 39.539 38.000 -0.096 0.000 1.240 300 I HN 0.035 nan 8.210 nan 0.000 0.423 301 W N 3.784 125.057 121.300 -0.044 0.000 2.739 301 W HA 0.662 5.318 4.660 -0.007 0.000 0.331 301 W C 0.239 176.699 176.519 -0.098 0.000 1.049 301 W CA -1.248 56.033 57.345 -0.107 0.000 1.234 301 W CB 1.986 31.348 29.460 -0.163 0.000 1.404 301 W HN 0.570 nan 8.180 nan 0.000 0.477 302 A N 2.624 125.429 122.820 -0.025 0.000 2.507 302 A HA -0.062 4.254 4.320 -0.007 0.000 0.235 302 A C 0.863 178.311 177.584 -0.227 0.000 1.070 302 A CA 0.244 52.139 52.037 -0.236 0.000 0.768 302 A CB 0.118 18.622 19.000 -0.828 0.000 1.011 302 A HN 0.724 nan 8.150 nan 0.000 0.502 303 Y N 1.772 121.961 120.300 -0.186 0.000 2.151 303 Y HA -0.356 4.189 4.550 -0.008 0.000 0.284 303 Y C 2.030 177.815 175.900 -0.192 0.000 1.166 303 Y CA 2.881 60.909 58.100 -0.120 0.000 1.163 303 Y CB -0.763 37.683 38.460 -0.024 0.000 0.974 303 Y HN 0.824 nan 8.280 nan 0.000 0.511 304 Y N -1.248 118.859 120.300 -0.321 0.000 2.293 304 Y HA -0.024 4.522 4.550 -0.007 0.000 0.291 304 Y C 1.946 177.470 175.900 -0.626 0.000 1.137 304 Y CA 1.168 58.899 58.100 -0.615 0.000 1.202 304 Y CB -1.066 36.823 38.460 -0.952 0.000 0.990 304 Y HN 0.133 nan 8.280 nan 0.000 0.537 305 E N 1.058 120.795 120.200 -0.771 0.000 2.106 305 E HA -0.109 4.236 4.350 -0.007 0.000 0.192 305 E C 2.065 178.305 176.600 -0.600 0.000 0.984 305 E CA 1.428 57.478 56.400 -0.583 0.000 0.806 305 E CB -0.199 29.131 29.700 -0.616 0.000 0.750 305 E HN 0.595 nan 8.360 nan 0.000 0.458 306 I N 0.718 120.999 120.570 -0.481 0.000 2.315 306 I HA -0.293 3.873 4.170 -0.007 0.000 0.248 306 I C 2.344 178.261 176.117 -0.333 0.000 1.117 306 I CA 0.551 61.616 61.300 -0.392 0.000 1.404 306 I CB -0.295 37.443 38.000 -0.436 0.000 1.071 306 I HN 0.231 nan 8.210 nan 0.000 0.419 307 c N 0.443 118.805 118.600 -0.397 0.000 2.413 307 c HA -0.166 4.399 4.570 -0.007 0.000 0.277 307 c C 3.019 177.041 174.090 -0.114 0.000 1.265 307 c CA 1.526 57.698 56.329 -0.262 0.000 1.752 307 c CB -1.237 41.118 42.510 -0.257 0.000 1.998 307 c HN 0.517 nan 8.230 nan 0.000 0.489 308 T N 0.937 115.455 114.554 -0.061 0.000 2.708 308 T HA -0.182 4.164 4.350 -0.007 0.000 0.266 308 T C 1.516 176.177 174.700 -0.064 0.000 1.037 308 T CA 1.633 63.721 62.100 -0.019 0.000 1.146 308 T CB -0.473 68.413 68.868 0.032 0.000 0.865 308 T HN 0.473 nan 8.240 nan 0.000 0.435 309 F N 1.970 121.714 119.950 -0.343 0.000 2.065 309 F HA -0.115 4.407 4.527 -0.008 0.000 0.298 309 F C 1.972 177.670 175.800 -0.170 0.000 1.112 309 F CA 1.111 58.930 58.000 -0.302 0.000 1.212 309 F CB -0.761 37.996 39.000 -0.406 0.000 0.975 309 F HN 0.078 nan 8.300 nan 0.000 0.476 310 L N -0.133 120.977 121.223 -0.189 0.000 1.994 310 L HA -0.263 4.072 4.340 -0.007 0.000 0.208 310 L C 2.508 179.265 176.870 -0.188 0.000 1.071 310 L CA 1.782 56.481 54.840 -0.234 0.000 0.745 310 L CB -0.861 41.112 42.059 -0.143 0.000 0.892 310 L HN 0.046 nan 8.230 nan 0.000 0.431 311 K N -0.001 120.321 120.400 -0.130 0.000 2.113 311 K HA -0.159 4.157 4.320 -0.007 0.000 0.208 311 K C 1.296 177.833 176.600 -0.105 0.000 1.047 311 K CA 1.292 57.518 56.287 -0.101 0.000 0.928 311 K CB -0.166 32.288 32.500 -0.076 0.000 0.716 311 K HN 0.272 nan 8.250 nan 0.000 0.446 312 N N -0.626 118.005 118.700 -0.116 0.000 2.313 312 N HA 0.039 4.775 4.740 -0.007 0.000 0.207 312 N C 0.455 175.884 175.510 -0.135 0.000 1.141 312 N CA 0.798 53.791 53.050 -0.096 0.000 0.830 312 N CB 1.345 39.803 38.487 -0.048 0.000 1.008 312 N HN 0.402 nan 8.380 nan 0.000 0.481 313 G N -0.661 108.023 108.800 -0.194 0.000 2.175 313 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.182 313 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.182 313 G C 0.237 174.956 174.900 -0.302 0.000 1.003 313 G CA -0.111 44.871 45.100 -0.196 0.000 0.666 313 G HN 0.524 nan 8.290 nan 0.000 0.506 314 A N 0.603 123.112 122.820 -0.519 0.000 2.498 314 A HA 0.585 4.900 4.320 -0.007 0.000 0.239 314 A C 0.858 178.138 177.584 -0.507 0.000 1.068 314 A CA 1.348 52.943 52.037 -0.738 0.000 0.766 314 A CB 0.191 18.292 19.000 -1.497 0.000 1.003 314 A HN 0.818 nan 8.150 nan 0.000 0.497 315 T N 3.322 117.536 114.554 -0.567 0.000 2.832 315 T HA 0.277 4.623 4.350 -0.007 0.000 0.296 315 T C 0.128 174.442 174.700 -0.644 0.000 0.968 315 T CA 0.023 61.764 62.100 -0.599 0.000 1.107 315 T CB 0.537 68.943 68.868 -0.770 0.000 0.916 315 T HN 0.654 nan 8.240 nan 0.000 0.517 316 Q N 1.335 120.913 119.800 -0.369 0.000 2.267 316 Q HA 0.535 4.871 4.340 -0.007 0.000 0.255 316 Q C 0.261 176.103 176.000 -0.263 0.000 0.923 316 Q CA -0.592 55.065 55.803 -0.244 0.000 0.925 316 Q CB 1.559 30.237 28.738 -0.100 0.000 1.195 316 Q HN 0.839 nan 8.270 nan 0.000 0.417 317 G N 1.729 110.281 108.800 -0.414 0.000 2.498 317 G HA2 0.481 4.437 3.960 -0.007 0.000 0.312 317 G HA3 0.481 4.437 3.960 -0.007 0.000 0.312 317 G C -2.004 172.681 174.900 -0.358 0.000 1.230 317 G CA -0.473 44.239 45.100 -0.647 0.000 0.968 317 G HN 0.603 nan 8.290 nan 0.000 0.481 318 W N 2.362 123.517 121.300 -0.241 0.000 2.683 318 W HA 0.393 5.048 4.660 -0.007 0.000 0.329 318 W C -1.517 175.134 176.519 0.221 0.000 1.037 318 W CA -0.654 56.689 57.345 -0.004 0.000 1.232 318 W CB 2.303 31.765 29.460 0.003 0.000 1.390 318 W HN 0.468 nan 8.180 nan 0.000 0.465 319 D N 4.361 124.559 120.400 -0.337 0.000 2.500 319 D HA 0.339 4.974 4.640 -0.007 0.000 0.219 319 D C 1.001 177.022 176.300 -0.465 0.000 1.137 319 D CA 0.208 54.081 54.000 -0.211 0.000 0.946 319 D CB 1.108 41.826 40.800 -0.136 0.000 1.022 319 D HN 0.387 nan 8.370 nan 0.000 0.518 320 A N 5.608 128.349 122.820 -0.130 0.000 1.877 320 A HA -0.039 4.276 4.320 -0.007 0.000 0.216 320 A C -0.352 177.292 177.584 0.099 0.000 1.186 320 A CA 0.820 52.924 52.037 0.111 0.000 0.620 320 A CB -1.157 18.037 19.000 0.323 0.000 0.822 320 A HN 0.526 nan 8.150 nan 0.000 0.443 321 P HA -0.151 nan 4.420 nan 0.000 0.220 321 P C 0.871 178.247 177.300 0.125 0.000 1.148 321 P CA 1.219 64.367 63.100 0.080 0.000 0.803 321 P CB -0.108 31.617 31.700 0.041 0.000 0.782 322 Q N -0.982 118.828 119.800 0.017 0.000 2.319 322 Q HA 0.051 4.387 4.340 -0.007 0.000 0.209 322 Q C -0.114 175.809 176.000 -0.127 0.000 0.884 322 Q CA -0.100 55.693 55.803 -0.018 0.000 0.938 322 Q CB 0.295 28.991 28.738 -0.071 0.000 1.098 322 Q HN 0.151 nan 8.270 nan 0.000 0.517 323 E N -0.178 119.918 120.200 -0.172 0.000 2.513 323 E HA -0.146 4.200 4.350 -0.007 0.000 0.257 323 E C -0.650 175.658 176.600 -0.487 0.000 1.098 323 E CA 0.929 57.239 56.400 -0.150 0.000 0.752 323 E CB -2.286 27.489 29.700 0.127 0.000 1.324 323 E HN 0.281 nan 8.360 nan 0.000 0.403 324 V N -3.503 115.857 119.914 -0.923 0.000 2.925 324 V HA 0.778 4.893 4.120 -0.007 0.000 0.311 324 V C -2.521 173.030 176.094 -0.906 0.000 1.104 324 V CA -2.238 59.625 62.300 -0.729 0.000 0.954 324 V CB 2.657 34.293 31.823 -0.312 0.000 1.022 324 V HN -0.170 nan 8.190 nan 0.000 0.427 325 P HA 0.525 nan 4.420 nan 0.000 0.278 325 P C -1.729 175.390 177.300 -0.303 0.000 1.266 325 P CA -0.144 62.747 63.100 -0.349 0.000 0.807 325 P CB 1.164 32.635 31.700 -0.381 0.000 1.094 326 Y N -2.272 117.913 120.300 -0.190 0.000 2.625 326 Y HA 0.846 5.391 4.550 -0.007 0.000 0.338 326 Y C -1.818 174.122 175.900 0.067 0.000 1.123 326 Y CA -1.524 56.483 58.100 -0.155 0.000 1.046 326 Y CB 0.802 38.998 38.460 -0.439 0.000 1.299 326 Y HN 0.659 nan 8.280 nan 0.000 0.464 327 A N 1.501 124.367 122.820 0.076 0.000 2.572 327 A HA 0.841 5.157 4.320 -0.007 0.000 0.295 327 A C -2.209 175.510 177.584 0.224 0.000 1.072 327 A CA -0.763 51.311 52.037 0.062 0.000 0.691 327 A CB 1.384 20.502 19.000 0.195 0.000 1.291 327 A HN 1.367 nan 8.150 nan 0.000 0.404 328 Y N -1.307 119.097 120.300 0.174 0.000 2.552 328 Y HA 0.820 5.366 4.550 -0.007 0.000 0.337 328 Y C -0.886 175.128 175.900 0.190 0.000 1.094 328 Y CA -0.810 57.481 58.100 0.319 0.000 1.028 328 Y CB 1.427 40.101 38.460 0.358 0.000 1.321 328 Y HN 0.846 nan 8.280 nan 0.000 0.456 329 Q N 2.266 122.345 119.800 0.465 0.000 2.364 329 Q HA 0.500 4.835 4.340 -0.007 0.000 0.257 329 Q C 0.234 176.438 176.000 0.339 0.000 0.956 329 Q CA 0.136 56.089 55.803 0.250 0.000 0.924 329 Q CB 1.907 30.636 28.738 -0.015 0.000 1.413 329 Q HN 1.621 nan 8.270 nan 0.000 0.418 330 G N 3.841 112.792 108.800 0.251 0.000 2.611 330 G HA2 -0.402 3.553 3.960 -0.007 0.000 0.301 330 G HA3 -0.402 3.553 3.960 -0.007 0.000 0.301 330 G C 0.180 175.221 174.900 0.235 0.000 1.233 330 G CA 0.619 45.847 45.100 0.213 0.000 0.993 330 G HN 1.006 nan 8.290 nan 0.000 0.553 331 N N 0.569 119.393 118.700 0.208 0.000 2.295 331 N HA 0.320 5.055 4.740 -0.007 0.000 0.221 331 N C -0.030 175.618 175.510 0.230 0.000 1.129 331 N CA 0.644 53.806 53.050 0.187 0.000 0.836 331 N CB 0.498 39.060 38.487 0.124 0.000 1.040 331 N HN 0.664 nan 8.380 nan 0.000 0.494 332 V N 0.542 120.653 119.914 0.327 0.000 2.555 332 V HA 0.511 4.627 4.120 -0.007 0.000 0.302 332 V C -1.192 175.206 176.094 0.507 0.000 1.038 332 V CA -0.900 61.600 62.300 0.332 0.000 0.887 332 V CB 1.725 33.718 31.823 0.284 0.000 0.991 332 V HN 0.336 nan 8.190 nan 0.000 0.434 333 W N 3.983 125.408 121.300 0.207 0.000 3.022 333 W HA 0.765 5.421 4.660 -0.007 0.000 0.335 333 W C -1.621 175.051 176.519 0.255 0.000 1.133 333 W CA -0.753 56.767 57.345 0.292 0.000 1.219 333 W CB 1.936 31.477 29.460 0.135 0.000 1.409 333 W HN 0.482 nan 8.180 nan 0.000 0.507 334 V N 5.559 125.488 119.914 0.026 0.000 2.686 334 V HA 0.876 4.992 4.120 -0.007 0.000 0.306 334 V C -0.553 175.458 176.094 -0.138 0.000 1.065 334 V CA -0.465 61.898 62.300 0.106 0.000 0.894 334 V CB 1.599 33.465 31.823 0.072 0.000 1.004 334 V HN 0.736 nan 8.190 nan 0.000 0.424 335 G N 5.652 114.611 108.800 0.265 0.000 2.368 335 G HA2 0.692 4.648 3.960 -0.007 0.000 0.320 335 G HA3 0.692 4.648 3.960 -0.007 0.000 0.320 335 G C -1.266 173.889 174.900 0.426 0.000 1.158 335 G CA -0.161 45.112 45.100 0.289 0.000 0.912 335 G HN 1.291 nan 8.290 nan 0.000 0.456 336 Y N -0.355 120.019 120.300 0.124 0.000 2.967 336 Y HA 0.775 5.320 4.550 -0.008 0.000 0.311 336 Y C -1.516 174.447 175.900 0.104 0.000 1.555 336 Y CA -1.793 56.377 58.100 0.117 0.000 1.084 336 Y CB 0.765 39.323 38.460 0.163 0.000 1.508 336 Y HN 0.407 nan 8.280 nan 0.000 0.457 337 D N 0.529 121.020 120.400 0.151 0.000 2.619 337 D HA 0.441 5.077 4.640 -0.007 0.000 0.241 337 D C -1.157 175.159 176.300 0.026 0.000 1.087 337 D CA -0.565 53.464 54.000 0.049 0.000 0.851 337 D CB 1.456 42.411 40.800 0.257 0.000 1.474 337 D HN 0.711 nan 8.370 nan 0.000 0.478 338 N N -0.121 118.575 118.700 -0.006 0.000 3.100 338 N HA 0.274 5.009 4.740 -0.007 0.000 0.344 338 N C 0.485 175.939 175.510 -0.093 0.000 1.413 338 N CA -0.767 52.274 53.050 -0.016 0.000 0.752 338 N CB -0.032 38.610 38.487 0.258 0.000 1.519 338 N HN 0.135 nan 8.380 nan 0.000 0.620 339 V N -0.003 119.892 119.914 -0.031 0.000 2.343 339 V HA -0.201 3.915 4.120 -0.007 0.000 0.247 339 V C 2.513 178.692 176.094 0.141 0.000 1.051 339 V CA 2.127 64.444 62.300 0.028 0.000 1.036 339 V CB -0.872 30.981 31.823 0.049 0.000 0.654 339 V HN 0.763 nan 8.190 nan 0.000 0.451 340 K N 0.773 121.255 120.400 0.137 0.000 2.032 340 K HA -0.222 4.094 4.320 -0.007 0.000 0.209 340 K C 2.452 179.228 176.600 0.292 0.000 1.048 340 K CA 2.038 58.413 56.287 0.146 0.000 0.927 340 K CB -0.262 32.230 32.500 -0.013 0.000 0.712 340 K HN 0.636 nan 8.250 nan 0.000 0.441 341 S N -0.066 115.869 115.700 0.392 0.000 2.368 341 S HA -0.128 4.337 4.470 -0.007 0.000 0.224 341 S C 1.942 176.780 174.600 0.397 0.000 1.029 341 S CA 0.781 59.213 58.200 0.387 0.000 0.988 341 S CB -0.660 62.700 63.200 0.267 0.000 0.838 341 S HN 0.220 nan 8.310 nan 0.000 0.462 342 F N 2.691 122.752 119.950 0.186 0.000 2.095 342 F HA -0.037 4.485 4.527 -0.008 0.000 0.298 342 F C 2.425 178.383 175.800 0.263 0.000 1.104 342 F CA 1.143 59.321 58.000 0.297 0.000 1.232 342 F CB -1.197 37.927 39.000 0.207 0.000 0.987 342 F HN 0.235 nan 8.300 nan 0.000 0.475 343 D N 0.067 120.677 120.400 0.349 0.000 2.104 343 D HA -0.190 4.445 4.640 -0.007 0.000 0.194 343 D C 2.336 178.759 176.300 0.205 0.000 0.994 343 D CA 1.420 55.551 54.000 0.218 0.000 0.830 343 D CB -0.260 40.638 40.800 0.163 0.000 0.959 343 D HN 0.252 nan 8.370 nan 0.000 0.452 344 I N 0.109 120.817 120.570 0.230 0.000 2.163 344 I HA -0.267 3.898 4.170 -0.007 0.000 0.243 344 I C 2.323 178.576 176.117 0.226 0.000 1.085 344 I CA 1.204 62.640 61.300 0.226 0.000 1.347 344 I CB -0.170 37.978 38.000 0.247 0.000 1.044 344 I HN 0.000 nan 8.210 nan 0.000 0.408 345 K N 0.634 121.154 120.400 0.201 0.000 2.148 345 K HA -0.086 4.229 4.320 -0.007 0.000 0.204 345 K C 2.244 179.087 176.600 0.404 0.000 1.050 345 K CA 1.279 57.679 56.287 0.189 0.000 0.942 345 K CB -0.207 32.243 32.500 -0.084 0.000 0.724 345 K HN 0.313 nan 8.250 nan 0.000 0.446 346 A N 1.260 124.282 122.820 0.336 0.000 1.902 346 A HA -0.188 4.128 4.320 -0.007 0.000 0.217 346 A C 2.070 179.668 177.584 0.023 0.000 1.181 346 A CA 1.235 53.360 52.037 0.146 0.000 0.623 346 A CB -0.283 18.722 19.000 0.008 0.000 0.818 346 A HN 0.161 nan 8.150 nan 0.000 0.443 347 Q N -1.580 118.240 119.800 0.035 0.000 2.079 347 Q HA -0.205 4.131 4.340 -0.007 0.000 0.200 347 Q C 1.845 177.727 176.000 -0.197 0.000 0.974 347 Q CA 1.571 57.281 55.803 -0.155 0.000 0.840 347 Q CB -0.597 28.137 28.738 -0.007 0.000 0.898 347 Q HN 0.905 nan 8.270 nan 0.000 0.430 348 W N 1.596 122.886 121.300 -0.016 0.000 2.335 348 W HA -0.198 4.457 4.660 -0.008 0.000 0.311 348 W C 2.040 178.625 176.519 0.111 0.000 1.213 348 W CA 1.623 59.037 57.345 0.114 0.000 1.274 348 W CB -0.542 28.998 29.460 0.132 0.000 1.148 348 W HN 0.189 nan 8.180 nan 0.000 0.498 349 L N 1.276 122.676 121.223 0.295 0.000 2.013 349 L HA -0.300 4.036 4.340 -0.007 0.000 0.212 349 L C 2.420 179.252 176.870 -0.062 0.000 1.073 349 L CA 2.229 57.185 54.840 0.194 0.000 0.753 349 L CB -0.628 41.618 42.059 0.312 0.000 0.890 349 L HN -0.011 nan 8.230 nan 0.000 0.432 350 K N -1.091 119.187 120.400 -0.204 0.000 2.057 350 K HA -0.176 4.139 4.320 -0.007 0.000 0.206 350 K C 1.862 178.414 176.600 -0.080 0.000 1.050 350 K CA 1.828 57.981 56.287 -0.223 0.000 0.935 350 K CB -0.361 31.914 32.500 -0.374 0.000 0.715 350 K HN 0.584 nan 8.250 nan 0.000 0.439 351 H N 0.050 119.062 119.070 -0.097 0.000 2.491 351 H HA 0.023 4.575 4.556 -0.007 0.000 0.290 351 H C 1.355 176.524 175.328 -0.264 0.000 1.050 351 H CA 0.496 56.469 56.048 -0.125 0.000 1.309 351 H CB 0.165 29.885 29.762 -0.072 0.000 1.392 351 H HN 0.204 nan 8.280 nan 0.000 0.554 352 N N 0.767 119.242 118.700 -0.375 0.000 2.336 352 N HA -0.016 4.719 4.740 -0.007 0.000 0.189 352 N C -0.255 174.811 175.510 -0.741 0.000 1.113 352 N CA 0.147 52.789 53.050 -0.680 0.000 0.858 352 N CB 0.490 38.273 38.487 -1.173 0.000 0.970 352 N HN 0.255 nan 8.380 nan 0.000 0.471 353 K N 0.223 120.409 120.400 -0.357 0.000 3.071 353 K HA -0.176 4.139 4.320 -0.007 0.000 0.265 353 K C -0.613 175.894 176.600 -0.154 0.000 1.060 353 K CA 0.436 56.626 56.287 -0.162 0.000 0.767 353 K CB -1.768 30.646 32.500 -0.142 0.000 1.241 353 K HN 0.188 nan 8.250 nan 0.000 0.486 354 F N -0.432 119.555 119.950 0.063 0.000 2.403 354 F HA 0.145 4.668 4.527 -0.008 0.000 0.320 354 F C 2.193 178.117 175.800 0.207 0.000 1.176 354 F CA -0.011 58.047 58.000 0.097 0.000 1.206 354 F CB 0.567 39.608 39.000 0.068 0.000 1.235 354 F HN 0.091 nan 8.300 nan 0.000 0.565 355 G N 0.199 109.248 108.800 0.415 0.000 2.509 355 G HA2 0.354 4.310 3.960 -0.007 0.000 0.218 355 G HA3 0.354 4.310 3.960 -0.007 0.000 0.218 355 G C 0.522 175.625 174.900 0.339 0.000 1.124 355 G CA 0.696 45.994 45.100 0.331 0.000 0.776 355 G HN 1.104 nan 8.290 nan 0.000 0.547 356 G N -1.679 107.314 108.800 0.322 0.000 2.356 356 G HA2 0.566 4.522 3.960 -0.007 0.000 0.266 356 G HA3 0.566 4.522 3.960 -0.007 0.000 0.266 356 G C -1.435 173.538 174.900 0.121 0.000 1.312 356 G CA -0.104 45.115 45.100 0.198 0.000 0.922 356 G HN 1.105 nan 8.290 nan 0.000 0.480 357 A N -0.686 122.139 122.820 0.009 0.000 2.401 357 A HA 0.937 5.253 4.320 -0.007 0.000 0.310 357 A C -0.288 177.316 177.584 0.034 0.000 1.075 357 A CA 0.221 52.252 52.037 -0.011 0.000 0.746 357 A CB 1.558 20.272 19.000 -0.477 0.000 1.277 357 A HN 2.174 nan 8.150 nan 0.000 0.425 358 M N 0.804 120.520 119.600 0.194 0.000 2.602 358 M HA 0.830 5.305 4.480 -0.007 0.000 0.312 358 M C -1.456 175.056 176.300 0.353 0.000 1.181 358 M CA -0.738 54.705 55.300 0.238 0.000 0.910 358 M CB 1.547 34.330 32.600 0.305 0.000 1.723 358 M HN 0.221 nan 8.290 nan 0.000 0.459 359 V N 2.184 122.315 119.914 0.362 0.000 2.444 359 V HA 0.440 4.556 4.120 -0.007 0.000 0.294 359 V C -1.589 174.771 176.094 0.443 0.000 1.022 359 V CA -0.323 62.200 62.300 0.372 0.000 0.850 359 V CB 1.699 33.661 31.823 0.232 0.000 0.992 359 V HN 0.932 nan 8.190 nan 0.000 0.426 360 W N 6.053 127.468 121.300 0.192 0.000 2.299 360 W HA 0.780 5.436 4.660 -0.006 0.000 0.319 360 W C -0.427 176.154 176.519 0.103 0.000 1.008 360 W CA -0.416 56.947 57.345 0.031 0.000 1.384 360 W CB 1.582 30.897 29.460 -0.242 0.000 1.220 360 W HN 0.687 nan 8.180 nan 0.000 0.402 361 A N 5.215 127.937 122.820 -0.164 0.000 2.527 361 A HA 0.412 4.728 4.320 -0.007 0.000 0.293 361 A C 0.222 177.655 177.584 -0.253 0.000 1.117 361 A CA -0.683 51.076 52.037 -0.464 0.000 0.723 361 A CB 1.579 19.893 19.000 -1.143 0.000 1.313 361 A HN 0.662 nan 8.150 nan 0.000 0.411 362 I N -0.178 120.236 120.570 -0.261 0.000 2.335 362 I HA -0.232 3.934 4.170 -0.007 0.000 0.251 362 I C 1.625 177.466 176.117 -0.459 0.000 1.129 362 I CA 2.473 63.662 61.300 -0.185 0.000 1.402 362 I CB -0.053 37.887 38.000 -0.099 0.000 1.069 362 I HN 0.881 nan 8.210 nan 0.000 0.424 363 D N -0.087 119.788 120.400 -0.875 0.000 2.363 363 D HA -0.125 4.510 4.640 -0.007 0.000 0.220 363 D C 1.699 177.811 176.300 -0.313 0.000 0.994 363 D CA 0.671 53.956 54.000 -1.190 0.000 0.890 363 D CB -0.225 39.879 40.800 -1.161 0.000 0.906 363 D HN 0.373 nan 8.370 nan 0.000 0.530 364 L N -0.579 120.565 121.223 -0.131 0.000 2.590 364 L HA 0.196 4.532 4.340 -0.007 0.000 0.227 364 L C 0.865 177.877 176.870 0.238 0.000 1.099 364 L CA -0.279 54.608 54.840 0.079 0.000 0.872 364 L CB 0.012 42.075 42.059 0.007 0.000 1.088 364 L HN -0.001 nan 8.230 nan 0.000 0.479 365 D N 0.704 121.256 120.400 0.253 0.000 2.360 365 D HA -0.060 4.576 4.640 -0.007 0.000 0.242 365 D C -0.201 176.326 176.300 0.377 0.000 1.184 365 D CA -0.054 54.139 54.000 0.321 0.000 0.930 365 D CB 0.939 41.943 40.800 0.339 0.000 1.161 365 D HN -0.127 nan 8.370 nan 0.000 0.447 366 D N 1.295 121.873 120.400 0.295 0.000 2.498 366 D HA -0.020 4.616 4.640 -0.007 0.000 0.229 366 D C 1.010 177.180 176.300 -0.218 0.000 1.188 366 D CA -0.237 53.788 54.000 0.041 0.000 1.028 366 D CB -0.876 39.987 40.800 0.105 0.000 1.087 366 D HN 0.333 nan 8.370 nan 0.000 0.510 367 F N 0.558 120.250 119.950 -0.430 0.000 2.259 367 F HA -0.041 4.481 4.527 -0.008 0.000 0.298 367 F C 2.170 177.649 175.800 -0.535 0.000 1.088 367 F CA 1.060 58.529 58.000 -0.885 0.000 1.358 367 F CB -1.306 37.347 39.000 -0.579 0.000 1.040 367 F HN 0.180 nan 8.300 nan 0.000 0.505 368 T N -2.934 111.072 114.554 -0.913 0.000 2.951 368 T HA 0.249 4.594 4.350 -0.007 0.000 0.268 368 T C 1.954 176.472 174.700 -0.303 0.000 1.073 368 T CA 0.859 62.630 62.100 -0.549 0.000 1.134 368 T CB -0.879 67.625 68.868 -0.606 0.000 0.884 368 T HN 0.971 nan 8.240 nan 0.000 0.479 369 G N 1.037 109.680 108.800 -0.261 0.000 2.162 369 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.260 369 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.260 369 G C 0.959 175.789 174.900 -0.117 0.000 0.976 369 G CA 1.092 46.115 45.100 -0.129 0.000 0.655 369 G HN 1.079 nan 8.290 nan 0.000 0.533 370 T N -3.167 111.286 114.554 -0.168 0.000 3.100 370 T HA 0.446 4.791 4.350 -0.007 0.000 0.253 370 T C 1.711 176.202 174.700 -0.348 0.000 1.118 370 T CA 1.127 63.065 62.100 -0.271 0.000 1.058 370 T CB -0.137 68.493 68.868 -0.398 0.000 0.953 370 T HN 0.223 nan 8.240 nan 0.000 0.515 371 F N 0.283 120.107 119.950 -0.211 0.000 2.500 371 F HA 0.339 4.861 4.527 -0.008 0.000 0.285 371 F C 2.225 177.936 175.800 -0.150 0.000 1.088 371 F CA -0.345 57.551 58.000 -0.173 0.000 1.432 371 F CB 0.141 39.043 39.000 -0.162 0.000 1.131 371 F HN 0.231 nan 8.300 nan 0.000 0.582 372 c N -0.838 117.793 118.600 0.051 0.000 3.070 372 c HA 0.275 4.841 4.570 -0.007 0.000 0.280 372 c C 0.948 175.041 174.090 0.005 0.000 1.264 372 c CA -0.354 55.973 56.329 -0.004 0.000 1.690 372 c CB -1.225 41.286 42.510 0.002 0.000 2.049 372 c HN 0.646 nan 8.230 nan 0.000 0.636 373 N N 1.138 119.832 118.700 -0.009 0.000 2.725 373 N HA -0.216 4.520 4.740 -0.007 0.000 0.249 373 N C 0.294 175.814 175.510 0.015 0.000 1.103 373 N CA 0.837 53.879 53.050 -0.012 0.000 0.707 373 N CB -1.221 37.252 38.487 -0.024 0.000 1.043 373 N HN 0.728 nan 8.380 nan 0.000 0.553 374 Q N -0.813 119.011 119.800 0.040 0.000 2.135 374 Q HA 0.396 4.732 4.340 -0.007 0.000 0.222 374 Q C 0.862 176.900 176.000 0.063 0.000 0.808 374 Q CA 0.120 55.962 55.803 0.065 0.000 1.049 374 Q CB 0.813 29.621 28.738 0.117 0.000 1.168 374 Q HN 0.538 nan 8.270 nan 0.000 0.483 375 G N 1.837 110.660 108.800 0.038 0.000 2.796 375 G HA2 -0.247 3.708 3.960 -0.007 0.000 0.571 375 G HA3 -0.247 3.708 3.960 -0.007 0.000 0.571 375 G C -0.883 174.040 174.900 0.039 0.000 1.370 375 G CA -0.921 44.201 45.100 0.038 0.000 0.856 375 G HN 0.155 nan 8.290 nan 0.000 0.538 376 K N -0.380 120.048 120.400 0.046 0.000 2.298 376 K HA 0.465 4.781 4.320 -0.007 0.000 0.280 376 K C 0.080 176.783 176.600 0.172 0.000 1.032 376 K CA -0.136 56.159 56.287 0.014 0.000 0.958 376 K CB 0.338 32.863 32.500 0.042 0.000 0.978 376 K HN 0.679 nan 8.250 nan 0.000 0.472 377 F N 1.237 121.270 119.950 0.139 0.000 2.866 377 F HA -0.171 4.351 4.527 -0.008 0.000 0.254 377 F C -1.366 174.489 175.800 0.092 0.000 1.009 377 F CA -0.241 57.841 58.000 0.137 0.000 0.907 377 F CB -1.307 37.771 39.000 0.130 0.000 0.859 377 F HN 0.605 nan 8.300 nan 0.000 0.842 378 P HA -0.174 nan 4.420 nan 0.000 0.216 378 P C 1.834 179.164 177.300 0.050 0.000 1.153 378 P CA 1.540 64.721 63.100 0.135 0.000 0.848 378 P CB 0.277 32.077 31.700 0.166 0.000 0.787 379 L N -1.033 120.155 121.223 -0.060 0.000 2.044 379 L HA -0.081 4.255 4.340 -0.007 0.000 0.205 379 L C 2.826 179.753 176.870 0.094 0.000 1.075 379 L CA 1.305 55.993 54.840 -0.254 0.000 0.747 379 L CB -0.785 40.849 42.059 -0.709 0.000 0.903 379 L HN -0.155 nan 8.230 nan 0.000 0.435 380 I N -0.801 119.872 120.570 0.172 0.000 2.315 380 I HA -0.216 3.950 4.170 -0.007 0.000 0.248 380 I C 2.612 178.790 176.117 0.101 0.000 1.117 380 I CA 0.811 62.212 61.300 0.169 0.000 1.404 380 I CB -0.247 37.825 38.000 0.120 0.000 1.071 380 I HN 0.148 nan 8.210 nan 0.000 0.419 381 S N 0.434 116.209 115.700 0.124 0.000 2.370 381 S HA -0.196 4.270 4.470 -0.007 0.000 0.226 381 S C 2.070 176.714 174.600 0.074 0.000 1.033 381 S CA 2.019 60.273 58.200 0.091 0.000 1.011 381 S CB -0.476 62.798 63.200 0.123 0.000 0.852 381 S HN 0.471 nan 8.310 nan 0.000 0.457 382 T N 2.987 117.599 114.554 0.097 0.000 2.699 382 T HA -0.077 4.269 4.350 -0.007 0.000 0.268 382 T C 1.709 176.452 174.700 0.072 0.000 1.036 382 T CA 1.215 63.376 62.100 0.102 0.000 1.147 382 T CB -0.478 68.483 68.868 0.155 0.000 0.862 382 T HN 0.289 nan 8.240 nan 0.000 0.446 383 L N 0.628 121.885 121.223 0.057 0.000 2.044 383 L HA -0.058 4.277 4.340 -0.007 0.000 0.205 383 L C 2.671 179.496 176.870 -0.076 0.000 1.075 383 L CA 1.438 56.232 54.840 -0.077 0.000 0.747 383 L CB -0.593 41.342 42.059 -0.207 0.000 0.903 383 L HN 0.258 nan 8.230 nan 0.000 0.435 384 K N 1.165 121.541 120.400 -0.040 0.000 2.034 384 K HA -0.291 4.024 4.320 -0.007 0.000 0.214 384 K C 2.243 178.833 176.600 -0.016 0.000 1.051 384 K CA 2.062 58.329 56.287 -0.033 0.000 0.931 384 K CB -0.160 32.326 32.500 -0.024 0.000 0.715 384 K HN 0.093 nan 8.250 nan 0.000 0.446 385 K N -0.052 120.349 120.400 0.001 0.000 2.026 385 K HA -0.141 4.175 4.320 -0.007 0.000 0.208 385 K C 2.078 178.678 176.600 0.001 0.000 1.048 385 K CA 1.364 57.658 56.287 0.010 0.000 0.929 385 K CB -0.304 32.211 32.500 0.025 0.000 0.713 385 K HN 0.299 nan 8.250 nan 0.000 0.439 386 A N 1.172 123.984 122.820 -0.014 0.000 1.933 386 A HA -0.095 4.220 4.320 -0.007 0.000 0.218 386 A C 1.983 179.520 177.584 -0.078 0.000 1.175 386 A CA 1.267 53.281 52.037 -0.037 0.000 0.628 386 A CB -0.427 18.546 19.000 -0.046 0.000 0.814 386 A HN 0.357 nan 8.150 nan 0.000 0.444 387 L N -1.154 120.014 121.223 -0.091 0.000 2.591 387 L HA 0.220 4.555 4.340 -0.007 0.000 0.228 387 L C 1.488 178.402 176.870 0.073 0.000 1.133 387 L CA 0.412 55.197 54.840 -0.091 0.000 0.880 387 L CB -0.222 41.765 42.059 -0.120 0.000 1.033 387 L HN 0.563 nan 8.230 nan 0.000 0.450 388 G N 1.068 109.892 108.800 0.041 0.000 2.198 388 G HA2 -0.266 3.689 3.960 -0.007 0.000 0.257 388 G HA3 -0.266 3.689 3.960 -0.007 0.000 0.257 388 G C 0.205 175.134 174.900 0.049 0.000 1.042 388 G CA -0.245 44.889 45.100 0.057 0.000 0.791 388 G HN 0.234 nan 8.290 nan 0.000 0.502 389 L N -0.226 121.014 121.223 0.028 0.000 2.485 389 L HA 0.429 4.765 4.340 -0.007 0.000 0.275 389 L C 0.857 177.731 176.870 0.007 0.000 1.207 389 L CA 0.487 55.335 54.840 0.013 0.000 0.855 389 L CB 0.637 42.691 42.059 -0.008 0.000 1.114 389 L HN 0.678 nan 8.230 nan 0.000 0.485 390 Q N 1.961 121.763 119.800 0.003 0.000 2.352 390 Q HA 0.647 4.983 4.340 -0.007 0.000 0.270 390 Q C -1.391 174.607 176.000 -0.004 0.000 1.006 390 Q CA -0.916 54.888 55.803 0.001 0.000 0.880 390 Q CB 2.166 30.907 28.738 0.006 0.000 1.392 390 Q HN 0.611 nan 8.270 nan 0.000 0.401 391 S N 0.280 115.976 115.700 -0.008 0.000 2.541 391 S HA 0.729 5.194 4.470 -0.007 0.000 0.271 391 S C 0.432 175.026 174.600 -0.011 0.000 1.133 391 S CA -0.236 57.958 58.200 -0.010 0.000 0.876 391 S CB 1.574 64.765 63.200 -0.014 0.000 1.105 391 S HN 0.977 nan 8.310 nan 0.000 0.470 392 A N 2.526 125.339 122.820 -0.010 0.000 1.917 392 A HA -0.023 4.293 4.320 -0.007 0.000 0.219 392 A C 2.210 179.786 177.584 -0.014 0.000 1.182 392 A CA 2.370 54.400 52.037 -0.011 0.000 0.633 392 A CB -1.618 17.376 19.000 -0.010 0.000 0.819 392 A HN 1.061 nan 8.150 nan 0.000 0.448 393 S N -1.237 114.452 115.700 -0.019 0.000 2.387 393 S HA -0.185 4.280 4.470 -0.007 0.000 0.230 393 S C 1.134 175.719 174.600 -0.024 0.000 1.035 393 S CA 1.315 59.500 58.200 -0.024 0.000 1.014 393 S CB -0.576 62.605 63.200 -0.032 0.000 0.836 393 S HN 0.631 nan 8.310 nan 0.000 0.466 394 c N 3.324 121.911 118.600 -0.022 0.000 2.365 394 c HA 0.461 5.027 4.570 -0.007 0.000 0.386 394 c C 1.098 175.181 174.090 -0.013 0.000 1.357 394 c CA -0.839 55.478 56.329 -0.020 0.000 1.747 394 c CB -2.077 40.419 42.510 -0.024 0.000 2.487 394 c HN 0.636 nan 8.230 nan 0.000 0.585 395 T N -2.375 112.172 114.554 -0.012 0.000 2.838 395 T HA 0.797 5.143 4.350 -0.007 0.000 0.292 395 T C -0.786 173.909 174.700 -0.008 0.000 1.113 395 T CA -0.516 61.580 62.100 -0.008 0.000 1.008 395 T CB 2.118 70.982 68.868 -0.006 0.000 1.259 395 T HN 0.299 nan 8.240 nan 0.000 0.520 396 A N 2.005 124.822 122.820 -0.006 0.000 2.943 396 A HA 0.692 5.007 4.320 -0.007 0.000 0.327 396 A C -2.482 175.099 177.584 -0.005 0.000 1.141 396 A CA -1.115 50.919 52.037 -0.006 0.000 0.773 396 A CB -0.748 18.249 19.000 -0.005 0.000 1.143 396 A HN 0.737 nan 8.150 nan 0.000 0.463 397 P HA 0.461 nan 4.420 nan 0.000 0.274 397 P C 0.438 177.735 177.300 -0.005 0.000 1.260 397 P CA -0.351 62.746 63.100 -0.005 0.000 0.793 397 P CB 0.707 32.404 31.700 -0.006 0.000 1.048 398 A N 0.666 123.483 122.820 -0.004 0.000 3.029 398 A HA 0.134 4.450 4.320 -0.007 0.000 0.251 398 A C 0.063 177.644 177.584 -0.005 0.000 1.749 398 A CA 0.105 52.140 52.037 -0.004 0.000 1.386 398 A CB -1.180 17.818 19.000 -0.003 0.000 1.043 398 A HN 0.500 nan 8.150 nan 0.000 0.638 399 Q N 0.721 120.517 119.800 -0.006 0.000 2.359 399 Q HA 0.515 4.850 4.340 -0.007 0.000 0.274 399 Q C -2.425 173.570 176.000 -0.007 0.000 1.074 399 Q CA -1.679 54.120 55.803 -0.007 0.000 0.810 399 Q CB 2.017 30.751 28.738 -0.007 0.000 1.342 399 Q HN 0.478 nan 8.270 nan 0.000 0.427 400 P HA 0.000 nan 4.420 nan 0.000 0.216 400 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 400 P CB 0.000 31.695 31.700 -0.008 0.000 0.726