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_D 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 TGENSPLYKY PTDTGSNAYL 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 0.000 175.856 175.900 -0.073 0.000 1.272 22 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 22 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 23 Q N 1.878 121.707 119.800 0.048 0.000 2.235 23 Q HA 0.534 4.873 4.340 -0.002 0.000 0.250 23 Q C -1.328 174.606 176.000 -0.109 0.000 0.909 23 Q CA -0.826 54.878 55.803 -0.165 0.000 0.910 23 Q CB 2.349 30.840 28.738 -0.412 0.000 1.223 23 Q HN 0.578 nan 8.270 nan 0.000 0.432 24 L N 1.796 122.929 121.223 -0.149 0.000 2.377 24 L HA 0.379 4.718 4.340 -0.002 0.000 0.270 24 L C -1.012 175.791 176.870 -0.113 0.000 0.991 24 L CA 0.064 54.833 54.840 -0.117 0.000 0.851 24 L CB 1.689 43.690 42.059 -0.097 0.000 1.218 24 L HN 0.417 nan 8.230 nan 0.000 0.420 25 T N 4.180 118.675 114.554 -0.097 0.000 2.756 25 T HA 0.460 4.809 4.350 -0.002 0.000 0.290 25 T C -0.643 174.023 174.700 -0.057 0.000 0.985 25 T CA -0.190 61.853 62.100 -0.095 0.000 0.955 25 T CB 0.301 69.062 68.868 -0.177 0.000 0.930 25 T HN 0.630 nan 8.240 nan 0.000 0.451 26 c N 4.054 122.618 118.600 -0.060 0.000 2.319 26 c HA 0.481 5.050 4.570 -0.002 0.000 0.323 26 c C -0.283 173.799 174.090 -0.013 0.000 1.277 26 c CA -1.402 54.934 56.329 0.011 0.000 1.517 26 c CB -0.763 41.746 42.510 -0.002 0.000 2.206 26 c HN 0.832 nan 8.230 nan 0.000 0.486 27 Y N 2.055 122.364 120.300 0.015 0.000 2.359 27 Y HA 0.409 4.958 4.550 -0.002 0.000 0.334 27 Y C 0.141 175.884 175.900 -0.262 0.000 1.058 27 Y CA -0.063 57.991 58.100 -0.077 0.000 1.244 27 Y CB 0.441 38.856 38.460 -0.074 0.000 1.187 27 Y HN 0.710 nan 8.280 nan 0.000 0.510 28 F N 4.037 123.844 119.950 -0.239 0.000 2.421 28 F HA 0.547 5.073 4.527 -0.002 0.000 0.337 28 F C -0.153 175.194 175.800 -0.756 0.000 1.105 28 F CA -0.746 57.000 58.000 -0.424 0.000 1.049 28 F CB 1.115 40.020 39.000 -0.159 0.000 1.139 28 F HN 0.439 nan 8.300 nan 0.000 0.479 29 T N 2.370 115.838 114.554 -1.810 0.000 2.779 29 T HA 0.225 4.573 4.350 -0.002 0.000 0.280 29 T C 0.364 173.848 174.700 -2.026 0.000 0.987 29 T CA -0.857 60.043 62.100 -2.001 0.000 0.966 29 T CB 1.062 68.453 68.868 -2.462 0.000 0.933 29 T HN 0.694 nan 8.240 nan 0.000 0.442 30 N N 1.628 119.528 118.700 -1.334 0.000 2.449 30 N HA -0.001 4.738 4.740 -0.002 0.000 0.191 30 N C 0.751 176.130 175.510 -0.220 0.000 1.161 30 N CA -0.318 52.321 53.050 -0.684 0.000 0.863 30 N CB -0.463 37.883 38.487 -0.235 0.000 0.980 30 N HN 0.975 nan 8.380 nan 0.000 0.458 31 W N -2.039 119.143 121.300 -0.197 0.000 3.177 31 W HA 0.643 5.301 4.660 -0.002 0.000 0.309 31 W C 1.469 177.981 176.519 -0.011 0.000 1.224 31 W CA -0.151 57.224 57.345 0.051 0.000 1.718 31 W CB -0.208 29.358 29.460 0.177 0.000 1.078 31 W HN 0.060 nan 8.180 nan 0.000 0.618 32 A N 2.145 124.672 122.820 -0.487 0.000 2.070 32 A HA -0.289 4.030 4.320 -0.002 0.000 0.220 32 A C 2.169 179.703 177.584 -0.084 0.000 1.159 32 A CA 1.975 53.837 52.037 -0.293 0.000 0.656 32 A CB -0.827 17.883 19.000 -0.483 0.000 0.800 32 A HN 0.660 nan 8.150 nan 0.000 0.453 33 Q N -1.817 117.869 119.800 -0.189 0.000 2.234 33 Q HA -0.202 4.136 4.340 -0.002 0.000 0.206 33 Q C 1.095 177.012 176.000 -0.138 0.000 0.980 33 Q CA 1.841 57.522 55.803 -0.202 0.000 0.869 33 Q CB -0.618 27.901 28.738 -0.365 0.000 0.912 33 Q HN 0.703 nan 8.270 nan 0.000 0.436 34 Y N 0.796 121.207 120.300 0.185 0.000 2.466 34 Y HA 0.270 4.819 4.550 -0.002 0.000 0.272 34 Y C 0.346 176.355 175.900 0.182 0.000 1.169 34 Y CA -0.459 57.757 58.100 0.193 0.000 1.285 34 Y CB 0.259 38.843 38.460 0.208 0.000 1.078 34 Y HN -0.035 nan 8.280 nan 0.000 0.523 35 R N 2.479 123.155 120.500 0.292 0.000 2.491 35 R HA 0.144 4.483 4.340 -0.002 0.000 0.283 35 R C -2.425 174.040 176.300 0.274 0.000 1.072 35 R CA -1.733 54.538 56.100 0.286 0.000 1.048 35 R CB -0.160 30.317 30.300 0.295 0.000 0.983 35 R HN -0.023 nan 8.270 nan 0.000 0.450 36 P HA -0.020 nan 4.420 nan 0.000 0.271 36 P C 0.667 178.159 177.300 0.320 0.000 1.216 36 P CA 0.390 63.638 63.100 0.246 0.000 0.776 36 P CB 0.978 32.787 31.700 0.182 0.000 0.881 37 G N 3.032 111.975 108.800 0.239 0.000 2.665 37 G HA2 -0.378 3.580 3.960 -0.002 0.000 0.326 37 G HA3 -0.378 3.580 3.960 -0.002 0.000 0.326 37 G C 1.078 176.092 174.900 0.190 0.000 1.231 37 G CA 0.653 45.885 45.100 0.219 0.000 0.992 37 G HN 0.493 nan 8.290 nan 0.000 0.549 38 L N 2.101 123.411 121.223 0.145 0.000 2.353 38 L HA 0.091 4.429 4.340 -0.002 0.000 0.220 38 L C 3.092 179.913 176.870 -0.081 0.000 1.133 38 L CA 1.346 56.146 54.840 -0.067 0.000 0.798 38 L CB -0.598 41.320 42.059 -0.235 0.000 0.922 38 L HN 0.643 nan 8.230 nan 0.000 0.445 39 G N -0.559 108.307 108.800 0.110 0.000 2.511 39 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.217 39 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.217 39 G C 0.956 176.072 174.900 0.360 0.000 1.133 39 G CA -0.380 44.886 45.100 0.277 0.000 0.792 39 G HN 0.224 nan 8.290 nan 0.000 0.539 40 R N -0.250 120.422 120.500 0.288 0.000 2.502 40 R HA 0.217 4.556 4.340 -0.002 0.000 0.292 40 R C -1.488 174.924 176.300 0.186 0.000 0.998 40 R CA -0.177 56.047 56.100 0.208 0.000 1.056 40 R CB -0.138 30.254 30.300 0.154 0.000 0.939 40 R HN 0.075 nan 8.270 nan 0.000 0.411 41 F N 6.236 126.121 119.950 -0.110 0.000 2.539 41 F HA 0.427 4.953 4.527 -0.002 0.000 0.318 41 F C -1.007 174.750 175.800 -0.072 0.000 1.135 41 F CA -0.937 56.891 58.000 -0.286 0.000 0.915 41 F CB 1.509 40.159 39.000 -0.582 0.000 1.176 41 F HN 0.356 nan 8.300 nan 0.000 0.440 42 M N 6.641 126.008 119.600 -0.388 0.000 2.724 42 M HA 0.396 4.874 4.480 -0.002 0.000 0.310 42 M C -1.977 174.126 176.300 -0.328 0.000 1.217 42 M CA -2.524 52.691 55.300 -0.141 0.000 0.894 42 M CB 1.263 33.773 32.600 -0.150 0.000 1.719 42 M HN 0.230 nan 8.290 nan 0.000 0.479 43 P HA -0.152 nan 4.420 nan 0.000 0.217 43 P C 0.421 177.556 177.300 -0.274 0.000 1.148 43 P CA 1.448 64.306 63.100 -0.403 0.000 0.828 43 P CB 0.226 31.759 31.700 -0.278 0.000 0.783 44 D N -1.115 119.139 120.400 -0.244 0.000 2.371 44 D HA -0.079 4.560 4.640 -0.002 0.000 0.221 44 D C 1.005 177.178 176.300 -0.212 0.000 0.986 44 D CA 0.746 54.632 54.000 -0.190 0.000 0.899 44 D CB -0.424 40.294 40.800 -0.137 0.000 0.902 44 D HN 0.235 nan 8.370 nan 0.000 0.530 45 D N 0.127 120.284 120.400 -0.404 0.000 2.355 45 D HA 0.032 4.671 4.640 -0.002 0.000 0.218 45 D C 0.806 177.059 176.300 -0.080 0.000 1.004 45 D CA 0.067 53.802 54.000 -0.442 0.000 0.880 45 D CB 0.881 40.986 40.800 -1.158 0.000 0.911 45 D HN 0.282 nan 8.370 nan 0.000 0.528 46 I N 1.912 122.453 120.570 -0.049 0.000 2.471 46 I HA -0.030 4.139 4.170 -0.002 0.000 0.286 46 I C 0.743 176.847 176.117 -0.022 0.000 1.079 46 I CA -0.486 60.871 61.300 0.095 0.000 1.398 46 I CB 0.422 38.428 38.000 0.010 0.000 1.403 46 I HN -0.261 nan 8.210 nan 0.000 0.530 47 N N 9.970 128.611 118.700 -0.098 0.000 2.431 47 N HA 0.110 4.848 4.740 -0.002 0.000 0.265 47 N C -1.528 173.889 175.510 -0.155 0.000 1.184 47 N CA -1.969 51.021 53.050 -0.100 0.000 0.943 47 N CB 0.914 39.340 38.487 -0.101 0.000 1.080 47 N HN 0.307 nan 8.380 nan 0.000 0.477 48 P HA -0.004 nan 4.420 nan 0.000 0.230 48 P C 0.302 177.533 177.300 -0.115 0.000 1.158 48 P CA 0.652 63.670 63.100 -0.136 0.000 0.769 48 P CB 0.146 31.774 31.700 -0.121 0.000 0.807 49 c N -1.031 117.512 118.600 -0.094 0.000 2.780 49 c HA 0.297 4.865 4.570 -0.002 0.000 0.287 49 c C 2.462 176.505 174.090 -0.079 0.000 1.288 49 c CA -0.232 56.053 56.329 -0.072 0.000 1.713 49 c CB -1.870 40.613 42.510 -0.045 0.000 1.955 49 c HN 0.180 nan 8.230 nan 0.000 0.613 50 L N -0.203 120.945 121.223 -0.124 0.000 2.145 50 L HA 0.084 4.422 4.340 -0.002 0.000 0.201 50 L C 0.922 177.727 176.870 -0.108 0.000 1.075 50 L CA 1.127 55.886 54.840 -0.136 0.000 0.773 50 L CB -0.067 41.837 42.059 -0.258 0.000 0.936 50 L HN 0.333 nan 8.230 nan 0.000 0.451 51 c N -1.247 117.283 118.600 -0.116 0.000 2.454 51 c HA 0.341 4.909 4.570 -0.002 0.000 0.336 51 c C 1.813 175.868 174.090 -0.058 0.000 1.189 51 c CA -0.477 55.801 56.329 -0.086 0.000 1.877 51 c CB 1.444 43.901 42.510 -0.087 0.000 2.348 51 c HN 0.486 nan 8.230 nan 0.000 0.508 52 T N -1.970 112.560 114.554 -0.040 0.000 3.009 52 T HA 0.022 4.371 4.350 -0.002 0.000 0.258 52 T C 0.316 175.147 174.700 0.219 0.000 1.063 52 T CA 1.194 63.305 62.100 0.018 0.000 1.139 52 T CB -0.177 68.651 68.868 -0.067 0.000 0.890 52 T HN 0.742 nan 8.240 nan 0.000 0.471 53 H N -0.074 118.934 119.070 -0.102 0.000 2.589 53 H HA 0.697 5.252 4.556 -0.002 0.000 0.351 53 H C -1.017 174.246 175.328 -0.107 0.000 1.074 53 H CA -1.597 54.393 56.048 -0.097 0.000 1.203 53 H CB 1.329 31.026 29.762 -0.108 0.000 1.558 53 H HN 0.185 nan 8.280 nan 0.000 0.522 54 L N 4.381 125.602 121.223 -0.002 0.000 2.341 54 L HA 0.519 4.857 4.340 -0.002 0.000 0.278 54 L C -0.424 176.588 176.870 0.235 0.000 1.005 54 L CA -0.512 54.344 54.840 0.026 0.000 0.818 54 L CB 1.596 43.505 42.059 -0.249 0.000 1.259 54 L HN 0.443 nan 8.230 nan 0.000 0.418 55 I N 2.719 123.407 120.570 0.197 0.000 2.406 55 I HA 0.244 4.413 4.170 -0.002 0.000 0.290 55 I C -1.010 175.227 176.117 0.201 0.000 0.999 55 I CA -0.721 60.648 61.300 0.116 0.000 1.124 55 I CB 1.922 39.669 38.000 -0.423 0.000 1.289 55 I HN 0.476 nan 8.210 nan 0.000 0.441 56 Y N 5.752 126.060 120.300 0.013 0.000 2.383 56 Y HA 0.582 5.131 4.550 -0.002 0.000 0.344 56 Y C 0.092 175.935 175.900 -0.095 0.000 0.986 56 Y CA -0.454 57.521 58.100 -0.208 0.000 1.175 56 Y CB 0.964 39.223 38.460 -0.335 0.000 1.152 56 Y HN 0.645 nan 8.280 nan 0.000 0.511 57 A N 7.212 129.819 122.820 -0.355 0.000 2.303 57 A HA 0.730 5.049 4.320 -0.002 0.000 0.320 57 A C -1.637 175.696 177.584 -0.418 0.000 1.192 57 A CA -0.401 51.271 52.037 -0.609 0.000 0.821 57 A CB 0.235 18.534 19.000 -1.169 0.000 1.188 57 A HN 0.738 nan 8.150 nan 0.000 0.492 58 F N 0.916 121.072 119.950 0.344 0.000 2.603 58 F HA 0.684 5.210 4.527 -0.002 0.000 0.317 58 F C 0.691 176.681 175.800 0.317 0.000 1.066 58 F CA -0.584 57.618 58.000 0.336 0.000 0.941 58 F CB 2.237 41.414 39.000 0.295 0.000 1.291 58 F HN 0.727 nan 8.300 nan 0.000 0.472 59 A N 0.665 123.735 122.820 0.416 0.000 2.271 59 A HA 0.793 5.112 4.320 -0.002 0.000 0.288 59 A C 0.175 177.810 177.584 0.084 0.000 1.094 59 A CA 0.181 52.356 52.037 0.230 0.000 0.828 59 A CB 0.331 19.366 19.000 0.058 0.000 1.091 59 A HN 0.925 nan 8.150 nan 0.000 0.493 60 G N -0.890 107.948 108.800 0.063 0.000 2.938 60 G HA2 0.604 4.563 3.960 -0.002 0.000 0.258 60 G HA3 0.604 4.563 3.960 -0.002 0.000 0.258 60 G C -0.758 174.171 174.900 0.049 0.000 1.356 60 G CA -0.643 44.496 45.100 0.065 0.000 1.052 60 G HN 0.753 nan 8.290 nan 0.000 0.550 61 M N -0.030 119.693 119.600 0.205 0.000 2.324 61 M HA 0.402 4.881 4.480 -0.002 0.000 0.288 61 M C -1.867 174.490 176.300 0.095 0.000 1.097 61 M CA -0.430 54.954 55.300 0.141 0.000 0.928 61 M CB 2.404 35.093 32.600 0.149 0.000 1.648 61 M HN 0.527 nan 8.290 nan 0.000 0.460 62 Q N 3.217 123.059 119.800 0.071 0.000 2.304 62 Q HA 0.387 4.726 4.340 -0.002 0.000 0.270 62 Q C -0.745 175.283 176.000 0.047 0.000 1.035 62 Q CA -0.610 55.221 55.803 0.046 0.000 0.781 62 Q CB 1.674 30.447 28.738 0.058 0.000 1.261 62 Q HN 0.843 nan 8.270 nan 0.000 0.444 63 N N 3.397 122.111 118.700 0.022 0.000 2.714 63 N HA -0.238 4.501 4.740 -0.002 0.000 0.252 63 N C -0.719 174.823 175.510 0.054 0.000 1.014 63 N CA 0.992 54.058 53.050 0.027 0.000 0.735 63 N CB -0.893 37.614 38.487 0.033 0.000 0.924 63 N HN 0.886 nan 8.380 nan 0.000 0.540 64 N N -1.730 117.004 118.700 0.056 0.000 2.800 64 N HA -0.195 4.544 4.740 -0.002 0.000 0.250 64 N C -0.742 174.919 175.510 0.252 0.000 1.078 64 N CA 1.374 54.493 53.050 0.116 0.000 0.804 64 N CB -0.751 37.792 38.487 0.094 0.000 1.135 64 N HN 0.692 nan 8.380 nan 0.000 0.565 65 E N 0.377 120.693 120.200 0.193 0.000 2.222 65 E HA 0.440 4.789 4.350 -0.002 0.000 0.267 65 E C 0.141 176.807 176.600 0.110 0.000 0.884 65 E CA -0.805 55.691 56.400 0.159 0.000 0.764 65 E CB 2.294 32.048 29.700 0.090 0.000 1.169 65 E HN 0.172 nan 8.360 nan 0.000 0.413 66 I N 1.921 122.473 120.570 -0.030 0.000 2.752 66 I HA 0.019 4.188 4.170 -0.002 0.000 0.287 66 I C -0.160 175.711 176.117 -0.411 0.000 1.188 66 I CA 1.173 62.332 61.300 -0.235 0.000 1.427 66 I CB 0.609 38.296 38.000 -0.521 0.000 1.365 66 I HN 0.426 nan 8.210 nan 0.000 0.585 67 T N 4.421 118.775 114.554 -0.333 0.000 2.868 67 T HA 0.367 4.716 4.350 -0.002 0.000 0.306 67 T C -0.371 174.382 174.700 0.088 0.000 1.224 67 T CA -0.213 61.833 62.100 -0.090 0.000 1.012 67 T CB 1.056 69.971 68.868 0.078 0.000 1.221 67 T HN 0.801 nan 8.240 nan 0.000 0.499 68 T N 1.180 115.947 114.554 0.355 0.000 2.748 68 T HA 0.460 4.809 4.350 -0.002 0.000 0.304 68 T C 1.145 175.980 174.700 0.224 0.000 1.041 68 T CA -0.257 62.037 62.100 0.323 0.000 1.033 68 T CB 0.367 69.363 68.868 0.213 0.000 0.995 68 T HN 0.535 nan 8.240 nan 0.000 0.536 69 I N -1.120 119.582 120.570 0.219 0.000 4.706 69 I HA 0.192 4.361 4.170 -0.002 0.000 0.321 69 I C 0.492 176.746 176.117 0.228 0.000 1.249 69 I CA -0.120 61.316 61.300 0.226 0.000 1.321 69 I CB 0.560 38.723 38.000 0.271 0.000 1.342 69 I HN 0.574 nan 8.210 nan 0.000 0.463 70 E N 1.604 121.925 120.200 0.202 0.000 2.214 70 E HA 0.050 4.399 4.350 -0.002 0.000 0.274 70 E C 0.309 176.972 176.600 0.105 0.000 0.977 70 E CA -0.559 55.969 56.400 0.215 0.000 0.827 70 E CB 0.910 30.711 29.700 0.167 0.000 1.130 70 E HN 0.236 nan 8.360 nan 0.000 0.394 71 W N 3.644 125.018 121.300 0.124 0.000 2.341 71 W HA -0.185 4.474 4.660 -0.002 0.000 0.283 71 W C 0.510 177.052 176.519 0.038 0.000 1.215 71 W CA 1.407 58.802 57.345 0.083 0.000 1.211 71 W CB -0.626 28.895 29.460 0.102 0.000 1.131 71 W HN 0.400 nan 8.180 nan 0.000 0.552 72 N N 0.119 118.194 118.700 -1.042 0.000 2.200 72 N HA -0.048 4.690 4.740 -0.002 0.000 0.224 72 N C 0.620 175.766 175.510 -0.606 0.000 1.179 72 N CA 0.185 52.636 53.050 -0.999 0.000 0.877 72 N CB -0.779 36.675 38.487 -1.722 0.000 1.072 72 N HN -0.155 nan 8.380 nan 0.000 0.519 73 D N 1.158 121.265 120.400 -0.489 0.000 2.133 73 D HA -0.132 4.507 4.640 -0.002 0.000 0.192 73 D C 1.763 177.424 176.300 -1.065 0.000 1.001 73 D CA 1.144 54.776 54.000 -0.613 0.000 0.844 73 D CB 0.119 40.589 40.800 -0.551 0.000 0.944 73 D HN 0.101 nan 8.370 nan 0.000 0.447 74 V N 0.626 120.027 119.914 -0.855 0.000 2.407 74 V HA -0.224 3.895 4.120 -0.002 0.000 0.248 74 V C 2.506 178.346 176.094 -0.424 0.000 1.055 74 V CA 1.916 63.764 62.300 -0.752 0.000 1.049 74 V CB -0.793 30.797 31.823 -0.388 0.000 0.662 74 V HN 0.218 nan 8.190 nan 0.000 0.455 75 T N 0.746 115.098 114.554 -0.336 0.000 2.746 75 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 75 T C 1.872 176.459 174.700 -0.187 0.000 1.039 75 T CA 1.584 63.551 62.100 -0.222 0.000 1.142 75 T CB -0.301 68.432 68.868 -0.225 0.000 0.866 75 T HN 0.332 nan 8.240 nan 0.000 0.444 76 L N -0.397 120.696 121.223 -0.216 0.000 2.056 76 L HA -0.088 4.251 4.340 -0.002 0.000 0.207 76 L C 2.544 179.434 176.870 0.032 0.000 1.078 76 L CA 1.272 56.081 54.840 -0.052 0.000 0.749 76 L CB -0.801 41.324 42.059 0.109 0.000 0.901 76 L HN 0.221 nan 8.230 nan 0.000 0.433 77 Y N 0.905 121.044 120.300 -0.268 0.000 2.151 77 Y HA -0.290 4.259 4.550 -0.002 0.000 0.284 77 Y C 2.784 178.520 175.900 -0.273 0.000 1.166 77 Y CA 1.065 58.933 58.100 -0.387 0.000 1.163 77 Y CB -1.015 37.100 38.460 -0.576 0.000 0.974 77 Y HN 0.302 nan 8.280 nan 0.000 0.511 78 Q N -0.800 118.971 119.800 -0.048 0.000 2.079 78 Q HA -0.100 4.239 4.340 -0.002 0.000 0.200 78 Q C 2.583 178.541 176.000 -0.071 0.000 0.974 78 Q CA 1.272 57.034 55.803 -0.069 0.000 0.840 78 Q CB -0.315 28.387 28.738 -0.060 0.000 0.898 78 Q HN 0.453 nan 8.270 nan 0.000 0.430 79 A N 0.541 123.328 122.820 -0.055 0.000 1.877 79 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 79 A C 1.871 179.423 177.584 -0.053 0.000 1.186 79 A CA 1.086 53.085 52.037 -0.063 0.000 0.620 79 A CB -0.869 18.089 19.000 -0.071 0.000 0.822 79 A HN 0.433 nan 8.150 nan 0.000 0.443 80 F N 1.180 121.018 119.950 -0.186 0.000 2.069 80 F HA -0.232 4.293 4.527 -0.002 0.000 0.298 80 F C 2.115 177.791 175.800 -0.208 0.000 1.113 80 F CA 2.091 59.973 58.000 -0.198 0.000 1.214 80 F CB -0.046 38.906 39.000 -0.079 0.000 0.978 80 F HN 0.222 nan 8.300 nan 0.000 0.474 81 N N 0.304 118.908 118.700 -0.159 0.000 2.409 81 N HA -0.049 4.689 4.740 -0.002 0.000 0.179 81 N C 1.951 177.324 175.510 -0.229 0.000 1.032 81 N CA 1.026 53.901 53.050 -0.291 0.000 0.898 81 N CB -0.894 37.361 38.487 -0.387 0.000 0.971 81 N HN 0.434 nan 8.380 nan 0.000 0.441 82 G N 1.190 109.884 108.800 -0.176 0.000 2.470 82 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.220 82 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.220 82 G C 1.570 176.377 174.900 -0.155 0.000 1.121 82 G CA 0.147 45.161 45.100 -0.143 0.000 0.766 82 G HN 0.244 nan 8.290 nan 0.000 0.553 83 L N -0.169 120.933 121.223 -0.203 0.000 2.187 83 L HA -0.090 4.249 4.340 -0.002 0.000 0.213 83 L C 2.746 179.507 176.870 -0.182 0.000 1.100 83 L CA 1.037 55.753 54.840 -0.208 0.000 0.765 83 L CB -0.227 41.655 42.059 -0.293 0.000 0.904 83 L HN 0.211 nan 8.230 nan 0.000 0.437 84 K N -0.119 120.169 120.400 -0.187 0.000 2.362 84 K HA -0.098 4.221 4.320 -0.002 0.000 0.200 84 K C 1.530 178.064 176.600 -0.110 0.000 1.046 84 K CA 0.687 56.886 56.287 -0.147 0.000 0.952 84 K CB -0.165 32.245 32.500 -0.150 0.000 0.753 84 K HN 0.373 nan 8.250 nan 0.000 0.466 85 N N 1.110 119.747 118.700 -0.105 0.000 2.396 85 N HA -0.093 4.646 4.740 -0.002 0.000 0.180 85 N C 1.062 176.528 175.510 -0.072 0.000 1.028 85 N CA 1.032 54.033 53.050 -0.082 0.000 0.893 85 N CB 0.177 38.618 38.487 -0.077 0.000 0.967 85 N HN 0.272 nan 8.380 nan 0.000 0.440 86 K N -0.356 119.995 120.400 -0.082 0.000 2.308 86 K HA 0.090 4.408 4.320 -0.002 0.000 0.197 86 K C 0.120 176.680 176.600 -0.067 0.000 1.049 86 K CA 0.143 56.388 56.287 -0.071 0.000 0.991 86 K CB 0.373 32.828 32.500 -0.076 0.000 0.836 86 K HN -0.041 nan 8.250 nan 0.000 0.500 87 N N 0.255 118.908 118.700 -0.078 0.000 2.577 87 N HA 0.015 4.754 4.740 -0.002 0.000 0.275 87 N C 0.182 175.652 175.510 -0.067 0.000 1.091 87 N CA -0.222 52.787 53.050 -0.068 0.000 0.843 87 N CB 1.454 39.897 38.487 -0.075 0.000 1.295 87 N HN -0.037 nan 8.380 nan 0.000 0.530 88 S N 2.265 117.934 115.700 -0.052 0.000 2.442 88 S HA -0.177 4.292 4.470 -0.002 0.000 0.236 88 S C 1.402 175.981 174.600 -0.036 0.000 1.007 88 S CA 0.929 59.101 58.200 -0.047 0.000 0.965 88 S CB -0.106 63.072 63.200 -0.036 0.000 0.773 88 S HN 0.699 nan 8.310 nan 0.000 0.504 89 Q N -0.142 119.642 119.800 -0.027 0.000 2.230 89 Q HA 0.116 4.455 4.340 -0.002 0.000 0.202 89 Q C 0.444 176.444 176.000 0.001 0.000 0.963 89 Q CA 0.147 55.946 55.803 -0.007 0.000 0.866 89 Q CB -0.165 28.572 28.738 -0.002 0.000 0.931 89 Q HN 0.570 nan 8.270 nan 0.000 0.452 90 L N 2.195 123.400 121.223 -0.031 0.000 2.540 90 L HA 0.017 4.356 4.340 -0.002 0.000 0.276 90 L C -0.870 175.957 176.870 -0.071 0.000 1.212 90 L CA 1.205 56.016 54.840 -0.048 0.000 0.893 90 L CB 0.448 42.441 42.059 -0.110 0.000 1.138 90 L HN -0.074 nan 8.230 nan 0.000 0.491 91 K N 2.795 123.143 120.400 -0.088 0.000 2.259 91 K HA 0.609 4.927 4.320 -0.002 0.000 0.252 91 K C -0.616 175.857 176.600 -0.212 0.000 0.936 91 K CA -0.684 55.487 56.287 -0.193 0.000 0.810 91 K CB 1.785 34.079 32.500 -0.344 0.000 1.143 91 K HN 0.747 nan 8.250 nan 0.000 0.427 92 T N -0.224 114.264 114.554 -0.110 0.000 2.912 92 T HA 0.716 5.064 4.350 -0.002 0.000 0.288 92 T C -0.563 174.269 174.700 0.220 0.000 1.030 92 T CA -0.903 61.236 62.100 0.064 0.000 1.020 92 T CB 0.906 69.833 68.868 0.098 0.000 1.056 92 T HN 0.216 nan 8.240 nan 0.000 0.480 93 L N 1.441 122.854 121.223 0.317 0.000 2.371 93 L HA 0.678 5.016 4.340 -0.002 0.000 0.262 93 L C -1.052 175.865 176.870 0.078 0.000 1.006 93 L CA -1.028 53.932 54.840 0.199 0.000 0.818 93 L CB 2.076 44.211 42.059 0.126 0.000 1.354 93 L HN 0.659 nan 8.230 nan 0.000 0.415 94 L N 1.998 123.027 121.223 -0.324 0.000 2.296 94 L HA 0.862 5.201 4.340 -0.002 0.000 0.286 94 L C -0.215 176.608 176.870 -0.079 0.000 1.023 94 L CA -0.268 54.264 54.840 -0.513 0.000 0.812 94 L CB 1.187 42.571 42.059 -1.125 0.000 1.223 94 L HN 0.698 nan 8.230 nan 0.000 0.421 95 A N 6.236 129.142 122.820 0.144 0.000 2.301 95 A HA 0.588 4.906 4.320 -0.002 0.000 0.298 95 A C -0.547 177.288 177.584 0.417 0.000 1.185 95 A CA -0.458 51.803 52.037 0.373 0.000 0.830 95 A CB 0.376 19.756 19.000 0.633 0.000 1.112 95 A HN 0.810 nan 8.150 nan 0.000 0.508 96 I N 2.374 123.136 120.570 0.321 0.000 2.404 96 I HA 0.645 4.813 4.170 -0.002 0.000 0.293 96 I C 0.658 176.830 176.117 0.091 0.000 0.992 96 I CA 1.060 62.460 61.300 0.167 0.000 1.149 96 I CB 1.440 39.519 38.000 0.133 0.000 1.315 96 I HN 1.160 nan 8.210 nan 0.000 0.446 97 G N 4.323 112.854 108.800 -0.449 0.000 2.541 97 G HA2 0.337 4.296 3.960 -0.002 0.000 0.208 97 G HA3 0.337 4.296 3.960 -0.002 0.000 0.208 97 G C 0.144 174.529 174.900 -0.858 0.000 1.191 97 G CA -0.195 44.529 45.100 -0.627 0.000 1.217 97 G HN 1.866 nan 8.290 nan 0.000 0.566 98 G N -2.156 106.206 108.800 -0.729 0.000 2.566 98 G HA2 0.092 4.051 3.960 -0.002 0.000 0.599 98 G HA3 0.092 4.051 3.960 -0.002 0.000 0.599 98 G C 0.710 175.520 174.900 -0.149 0.000 1.292 98 G CA 0.499 45.127 45.100 -0.786 0.000 0.922 98 G HN 1.775 nan 8.290 nan 0.000 0.514 99 W N 0.469 121.641 121.300 -0.213 0.000 2.380 99 W HA -0.108 4.550 4.660 -0.002 0.000 0.317 99 W C 2.233 178.699 176.519 -0.088 0.000 1.196 99 W CA 2.047 59.311 57.345 -0.136 0.000 1.307 99 W CB -0.163 29.232 29.460 -0.107 0.000 1.157 99 W HN 0.578 nan 8.180 nan 0.000 0.483 100 N N 0.453 119.201 118.700 0.079 0.000 2.244 100 N HA -0.191 4.548 4.740 -0.002 0.000 0.183 100 N C 1.547 177.024 175.510 -0.055 0.000 1.016 100 N CA 1.447 54.485 53.050 -0.020 0.000 0.866 100 N CB -1.217 37.281 38.487 0.018 0.000 0.980 100 N HN 0.125 nan 8.380 nan 0.000 0.430 101 F N 1.338 121.187 119.950 -0.169 0.000 2.161 101 F HA -0.101 4.425 4.527 -0.002 0.000 0.300 101 F C 1.668 177.339 175.800 -0.215 0.000 1.089 101 F CA 1.402 59.287 58.000 -0.192 0.000 1.282 101 F CB -0.447 38.424 39.000 -0.215 0.000 1.010 101 F HN 0.189 nan 8.300 nan 0.000 0.485 102 G N -0.648 108.096 108.800 -0.092 0.000 2.598 102 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.244 102 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.244 102 G C 0.649 175.518 174.900 -0.052 0.000 1.302 102 G CA 0.742 45.731 45.100 -0.186 0.000 0.903 102 G HN 0.789 nan 8.290 nan 0.000 0.575 103 T N -2.949 111.552 114.554 -0.089 0.000 2.978 103 T HA 0.573 4.922 4.350 -0.002 0.000 0.248 103 T C 2.609 177.234 174.700 -0.125 0.000 1.018 103 T CA 1.746 63.864 62.100 0.030 0.000 1.026 103 T CB -0.117 68.875 68.868 0.207 0.000 1.032 103 T HN 2.056 nan 8.240 nan 0.000 0.485 104 A N 3.394 126.092 122.820 -0.204 0.000 1.896 104 A HA -0.033 4.285 4.320 -0.002 0.000 0.220 104 A C 0.301 177.714 177.584 -0.286 0.000 1.206 104 A CA 1.978 53.884 52.037 -0.219 0.000 0.647 104 A CB -1.838 17.023 19.000 -0.232 0.000 0.828 104 A HN 0.517 nan 8.150 nan 0.000 0.455 105 P HA -0.079 nan 4.420 nan 0.000 0.217 105 P C 1.055 178.098 177.300 -0.428 0.000 1.150 105 P CA 0.877 63.701 63.100 -0.460 0.000 0.832 105 P CB -0.168 31.120 31.700 -0.688 0.000 0.787 106 F N -0.112 119.547 119.950 -0.484 0.000 2.102 106 F HA -0.160 4.365 4.527 -0.002 0.000 0.298 106 F C 2.390 177.798 175.800 -0.652 0.000 1.105 106 F CA 1.560 59.038 58.000 -0.870 0.000 1.239 106 F CB -1.844 35.959 39.000 -1.995 0.000 0.991 106 F HN -0.112 nan 8.300 nan 0.000 0.474 107 T N 0.075 114.506 114.554 -0.205 0.000 2.635 107 T HA -0.264 4.085 4.350 -0.002 0.000 0.267 107 T C 2.284 176.971 174.700 -0.022 0.000 1.040 107 T CA 1.652 63.760 62.100 0.012 0.000 1.156 107 T CB -0.849 68.053 68.868 0.057 0.000 0.863 107 T HN 0.293 nan 8.240 nan 0.000 0.430 108 A N 1.811 124.583 122.820 -0.080 0.000 1.908 108 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 108 A C 2.315 179.866 177.584 -0.056 0.000 1.181 108 A CA 1.750 53.748 52.037 -0.065 0.000 0.627 108 A CB -0.717 18.229 19.000 -0.092 0.000 0.818 108 A HN 0.405 nan 8.150 nan 0.000 0.445 109 M N 0.713 120.250 119.600 -0.104 0.000 2.117 109 M HA -0.126 4.353 4.480 -0.002 0.000 0.262 109 M C 2.042 178.327 176.300 -0.026 0.000 1.065 109 M CA 2.500 57.743 55.300 -0.095 0.000 1.114 109 M CB -0.638 31.819 32.600 -0.239 0.000 1.361 109 M HN 0.484 nan 8.290 nan 0.000 0.408 110 V N -1.461 118.454 119.914 0.001 0.000 3.129 110 V HA -0.030 4.089 4.120 -0.002 0.000 0.259 110 V C 2.280 178.421 176.094 0.079 0.000 1.116 110 V CA 1.321 63.668 62.300 0.078 0.000 1.127 110 V CB -1.433 30.505 31.823 0.190 0.000 0.742 110 V HN 0.579 nan 8.190 nan 0.000 0.474 111 S N 2.103 117.838 115.700 0.058 0.000 2.374 111 S HA -0.147 4.322 4.470 -0.002 0.000 0.227 111 S C 1.212 175.842 174.600 0.050 0.000 1.037 111 S CA 1.537 59.770 58.200 0.053 0.000 1.024 111 S CB -1.196 62.023 63.200 0.032 0.000 0.861 111 S HN 1.087 nan 8.310 nan 0.000 0.456 112 T N -2.890 111.691 114.554 0.045 0.000 2.907 112 T HA 0.619 4.968 4.350 -0.002 0.000 0.292 112 T C -2.730 172.001 174.700 0.051 0.000 1.043 112 T CA -2.010 60.117 62.100 0.044 0.000 1.003 112 T CB 1.906 70.796 68.868 0.036 0.000 1.084 112 T HN -0.157 nan 8.240 nan 0.000 0.483 113 P HA -0.071 nan 4.420 nan 0.000 0.216 113 P C 1.362 178.696 177.300 0.056 0.000 1.150 113 P CA 0.865 63.995 63.100 0.050 0.000 0.837 113 P CB 0.205 31.930 31.700 0.041 0.000 0.786 114 E N -0.438 119.792 120.200 0.050 0.000 2.051 114 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 114 E C 1.602 178.243 176.600 0.068 0.000 0.991 114 E CA 1.165 57.597 56.400 0.053 0.000 0.799 114 E CB -0.270 29.455 29.700 0.042 0.000 0.748 114 E HN 0.109 nan 8.360 nan 0.000 0.449 115 N N 0.587 119.326 118.700 0.066 0.000 2.142 115 N HA -0.118 4.621 4.740 -0.002 0.000 0.186 115 N C 1.785 177.371 175.510 0.126 0.000 1.023 115 N CA 0.963 54.060 53.050 0.079 0.000 0.852 115 N CB -0.268 38.247 38.487 0.047 0.000 0.998 115 N HN 0.173 nan 8.380 nan 0.000 0.424 116 R N 0.442 121.014 120.500 0.120 0.000 2.081 116 R HA -0.024 4.315 4.340 -0.002 0.000 0.235 116 R C 1.883 178.305 176.300 0.203 0.000 1.131 116 R CA 0.951 57.154 56.100 0.172 0.000 0.960 116 R CB -0.164 30.209 30.300 0.121 0.000 0.856 116 R HN 0.302 nan 8.270 nan 0.000 0.436 117 Q N -0.052 119.828 119.800 0.133 0.000 2.119 117 Q HA -0.070 4.269 4.340 -0.002 0.000 0.201 117 Q C 2.104 178.173 176.000 0.116 0.000 0.972 117 Q CA 1.583 57.451 55.803 0.108 0.000 0.847 117 Q CB -0.345 28.437 28.738 0.073 0.000 0.903 117 Q HN 0.328 nan 8.270 nan 0.000 0.433 118 T N 1.277 115.907 114.554 0.127 0.000 2.684 118 T HA -0.157 4.191 4.350 -0.002 0.000 0.267 118 T C 1.494 176.291 174.700 0.162 0.000 1.036 118 T CA 1.334 63.509 62.100 0.124 0.000 1.148 118 T CB -0.436 68.501 68.868 0.117 0.000 0.863 118 T HN 0.242 nan 8.240 nan 0.000 0.436 119 F N 1.361 121.351 119.950 0.067 0.000 2.102 119 F HA -0.017 4.509 4.527 -0.002 0.000 0.298 119 F C 2.000 177.860 175.800 0.100 0.000 1.105 119 F CA 0.863 58.912 58.000 0.082 0.000 1.239 119 F CB -0.497 38.570 39.000 0.111 0.000 0.991 119 F HN 0.082 nan 8.300 nan 0.000 0.474 120 I N -0.385 120.240 120.570 0.091 0.000 2.163 120 I HA -0.351 3.818 4.170 -0.002 0.000 0.243 120 I C 2.285 178.398 176.117 -0.007 0.000 1.085 120 I CA 1.855 63.156 61.300 0.002 0.000 1.347 120 I CB -0.865 37.179 38.000 0.072 0.000 1.044 120 I HN 0.137 nan 8.210 nan 0.000 0.408 121 T N 0.210 114.780 114.554 0.026 0.000 2.635 121 T HA -0.232 4.117 4.350 -0.002 0.000 0.267 121 T C 2.101 176.807 174.700 0.010 0.000 1.040 121 T CA 2.058 64.178 62.100 0.033 0.000 1.156 121 T CB -0.466 68.429 68.868 0.045 0.000 0.863 121 T HN 0.579 nan 8.240 nan 0.000 0.430 122 S N 1.154 116.836 115.700 -0.029 0.000 2.370 122 S HA -0.108 4.361 4.470 -0.002 0.000 0.226 122 S C 2.171 176.735 174.600 -0.060 0.000 1.033 122 S CA 1.229 59.409 58.200 -0.033 0.000 1.011 122 S CB -0.960 62.206 63.200 -0.057 0.000 0.852 122 S HN 0.298 nan 8.310 nan 0.000 0.457 123 V N 2.227 122.016 119.914 -0.209 0.000 2.295 123 V HA -0.116 4.002 4.120 -0.002 0.000 0.246 123 V C 2.524 178.645 176.094 0.046 0.000 1.049 123 V CA 1.941 64.144 62.300 -0.160 0.000 1.024 123 V CB -0.739 30.900 31.823 -0.306 0.000 0.648 123 V HN 0.507 nan 8.190 nan 0.000 0.447 124 I N -0.390 120.234 120.570 0.089 0.000 2.163 124 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 124 I C 2.590 178.717 176.117 0.017 0.000 1.085 124 I CA 1.805 63.143 61.300 0.063 0.000 1.347 124 I CB -0.481 37.577 38.000 0.097 0.000 1.044 124 I HN 0.297 nan 8.210 nan 0.000 0.408 125 K N 0.160 120.580 120.400 0.034 0.000 2.026 125 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 125 K C 2.179 178.774 176.600 -0.010 0.000 1.048 125 K CA 1.691 57.982 56.287 0.007 0.000 0.929 125 K CB -0.358 32.159 32.500 0.029 0.000 0.713 125 K HN 0.143 nan 8.250 nan 0.000 0.439 126 F N 1.751 121.649 119.950 -0.086 0.000 2.102 126 F HA -0.192 4.333 4.527 -0.002 0.000 0.298 126 F C 1.994 177.776 175.800 -0.030 0.000 1.105 126 F CA 1.329 59.293 58.000 -0.059 0.000 1.239 126 F CB -0.048 38.972 39.000 0.034 0.000 0.991 126 F HN -0.082 nan 8.300 nan 0.000 0.474 127 L N -0.652 120.681 121.223 0.182 0.000 2.027 127 L HA -0.198 4.141 4.340 -0.002 0.000 0.206 127 L C 2.637 179.527 176.870 0.034 0.000 1.074 127 L CA 0.900 55.836 54.840 0.160 0.000 0.745 127 L CB -0.682 41.406 42.059 0.050 0.000 0.898 127 L HN -0.004 nan 8.230 nan 0.000 0.433 128 R N 0.723 121.185 120.500 -0.064 0.000 2.081 128 R HA -0.174 4.165 4.340 -0.002 0.000 0.235 128 R C 2.231 178.434 176.300 -0.162 0.000 1.131 128 R CA 1.639 57.675 56.100 -0.105 0.000 0.960 128 R CB -0.832 29.407 30.300 -0.102 0.000 0.856 128 R HN 0.646 nan 8.270 nan 0.000 0.436 129 Q N -0.809 118.821 119.800 -0.283 0.000 2.167 129 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 129 Q C 0.763 176.509 176.000 -0.424 0.000 0.970 129 Q CA 1.459 57.011 55.803 -0.420 0.000 0.855 129 Q CB -0.248 28.122 28.738 -0.614 0.000 0.911 129 Q HN 0.339 nan 8.270 nan 0.000 0.438 130 Y N 0.878 121.086 120.300 -0.153 0.000 2.457 130 Y HA 0.252 4.801 4.550 -0.002 0.000 0.263 130 Y C -0.235 175.482 175.900 -0.306 0.000 1.164 130 Y CA -0.071 57.902 58.100 -0.212 0.000 1.274 130 Y CB 0.376 38.701 38.460 -0.226 0.000 1.097 130 Y HN 0.192 nan 8.280 nan 0.000 0.523 131 E N -1.111 119.025 120.200 -0.106 0.000 2.553 131 E HA -0.233 4.116 4.350 -0.002 0.000 0.264 131 E C -0.874 175.607 176.600 -0.198 0.000 1.068 131 E CA -0.014 56.301 56.400 -0.142 0.000 0.774 131 E CB -2.069 27.540 29.700 -0.151 0.000 1.349 131 E HN 0.209 nan 8.360 nan 0.000 0.404 132 F N 0.531 120.448 119.950 -0.055 0.000 2.399 132 F HA 0.122 4.648 4.527 -0.002 0.000 0.342 132 F C 1.754 177.504 175.800 -0.083 0.000 1.106 132 F CA -0.207 57.760 58.000 -0.055 0.000 1.196 132 F CB 0.643 39.611 39.000 -0.054 0.000 1.163 132 F HN -0.082 nan 8.300 nan 0.000 0.547 133 D N 1.348 121.829 120.400 0.135 0.000 2.339 133 D HA 0.224 4.863 4.640 -0.002 0.000 0.217 133 D C 0.825 177.120 176.300 -0.008 0.000 1.050 133 D CA 0.527 54.533 54.000 0.009 0.000 0.856 133 D CB 0.586 41.363 40.800 -0.039 0.000 0.922 133 D HN 0.662 nan 8.370 nan 0.000 0.518 134 G N 0.323 109.148 108.800 0.041 0.000 2.349 134 G HA2 0.363 4.321 3.960 -0.002 0.000 0.294 134 G HA3 0.363 4.321 3.960 -0.002 0.000 0.294 134 G C -2.268 172.661 174.900 0.048 0.000 1.380 134 G CA -0.829 44.289 45.100 0.030 0.000 0.811 134 G HN 0.051 nan 8.290 nan 0.000 0.519 135 L N 0.413 121.705 121.223 0.114 0.000 2.322 135 L HA 0.794 5.133 4.340 -0.002 0.000 0.281 135 L C -1.123 175.781 176.870 0.056 0.000 1.014 135 L CA -0.608 54.243 54.840 0.019 0.000 0.815 135 L CB 2.008 44.036 42.059 -0.051 0.000 1.247 135 L HN 0.570 nan 8.230 nan 0.000 0.421 136 D N 3.429 123.881 120.400 0.085 0.000 2.381 136 D HA 0.301 4.940 4.640 -0.002 0.000 0.235 136 D C -1.130 175.320 176.300 0.250 0.000 1.068 136 D CA -0.041 54.116 54.000 0.262 0.000 0.832 136 D CB 0.566 41.603 40.800 0.396 0.000 1.101 136 D HN 0.288 nan 8.370 nan 0.000 0.515 137 F N 2.348 122.551 119.950 0.421 0.000 2.472 137 F HA 0.212 4.737 4.527 -0.002 0.000 0.364 137 F C 0.566 176.587 175.800 0.368 0.000 1.090 137 F CA -0.191 58.055 58.000 0.411 0.000 1.188 137 F CB 0.962 40.270 39.000 0.513 0.000 1.105 137 F HN 0.305 nan 8.300 nan 0.000 0.536 138 D N 3.306 123.992 120.400 0.476 0.000 3.018 138 D HA 0.019 4.658 4.640 -0.002 0.000 0.331 138 D C -0.904 175.490 176.300 0.158 0.000 1.334 138 D CA -0.211 53.986 54.000 0.329 0.000 0.900 138 D CB 0.106 41.140 40.800 0.390 0.000 1.059 138 D HN 0.338 nan 8.370 nan 0.000 0.498 139 W N 2.331 123.480 121.300 -0.251 0.000 2.485 139 W HA 0.239 4.898 4.660 -0.002 0.000 0.315 139 W C -0.461 175.813 176.519 -0.408 0.000 1.304 139 W CA -0.784 56.212 57.345 -0.582 0.000 1.345 139 W CB 0.118 28.851 29.460 -1.210 0.000 1.368 139 W HN 0.125 nan 8.180 nan 0.000 0.497 140 E N 6.705 126.876 120.200 -0.047 0.000 2.256 140 E HA 0.229 4.578 4.350 -0.002 0.000 0.243 140 E C -1.388 174.948 176.600 -0.440 0.000 0.925 140 E CA -0.356 55.547 56.400 -0.829 0.000 0.748 140 E CB 0.826 30.000 29.700 -0.878 0.000 1.206 140 E HN 0.278 nan 8.360 nan 0.000 0.428 141 Y N 0.594 120.888 120.300 -0.010 0.000 2.609 141 Y HA 0.351 4.900 4.550 -0.002 0.000 0.342 141 Y C -2.399 173.034 175.900 -0.779 0.000 1.058 141 Y CA -2.991 54.918 58.100 -0.318 0.000 1.055 141 Y CB 1.376 39.689 38.460 -0.245 0.000 1.292 141 Y HN 0.292 nan 8.280 nan 0.000 0.476 142 P HA 0.120 nan 4.420 nan 0.000 0.265 142 P C 0.640 177.529 177.300 -0.686 0.000 1.193 142 P CA 1.497 63.704 63.100 -1.488 0.000 0.765 142 P CB 0.537 31.172 31.700 -1.774 0.000 0.823 143 G N 1.404 109.973 108.800 -0.386 0.000 2.184 143 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.264 143 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.264 143 G C 0.202 175.010 174.900 -0.152 0.000 0.975 143 G CA 0.526 45.486 45.100 -0.233 0.000 0.642 143 G HN 0.902 nan 8.290 nan 0.000 0.536 144 S N -2.349 113.285 115.700 -0.110 0.000 2.688 144 S HA 0.733 5.202 4.470 -0.002 0.000 0.275 144 S C 0.300 174.901 174.600 0.002 0.000 1.175 144 S CA 0.129 58.305 58.200 -0.041 0.000 0.818 144 S CB 1.218 64.400 63.200 -0.031 0.000 1.157 144 S HN 1.090 nan 8.310 nan 0.000 0.482 145 R N 0.286 120.776 120.500 -0.017 0.000 3.416 145 R HA -0.189 4.150 4.340 -0.002 0.000 0.263 145 R C 1.177 177.435 176.300 -0.070 0.000 1.053 145 R CA 0.809 56.862 56.100 -0.078 0.000 0.705 145 R CB -2.289 27.918 30.300 -0.155 0.000 1.124 145 R HN 1.924 nan 8.270 nan 0.000 0.444 146 G N -1.197 107.576 108.800 -0.045 0.000 2.254 146 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.225 146 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.225 146 G C 0.082 174.982 174.900 0.001 0.000 1.003 146 G CA 0.144 45.223 45.100 -0.036 0.000 0.622 146 G HN 0.621 nan 8.290 nan 0.000 0.507 147 S N 3.630 119.357 115.700 0.045 0.000 2.516 147 S HA 0.528 4.997 4.470 -0.002 0.000 0.282 147 S C -1.363 173.254 174.600 0.028 0.000 1.286 147 S CA -0.233 58.026 58.200 0.099 0.000 1.066 147 S CB 0.993 64.316 63.200 0.205 0.000 0.884 147 S HN 0.440 nan 8.310 nan 0.000 0.491 148 P HA 0.270 nan 4.420 nan 0.000 0.274 148 P C -2.278 175.014 177.300 -0.013 0.000 1.237 148 P CA -1.604 61.500 63.100 0.006 0.000 0.793 148 P CB -0.078 31.633 31.700 0.019 0.000 0.977 149 P HA -0.190 nan 4.420 nan 0.000 0.218 149 P C 1.714 179.000 177.300 -0.023 0.000 1.146 149 P CA 1.613 64.688 63.100 -0.042 0.000 0.813 149 P CB -0.252 31.428 31.700 -0.034 0.000 0.778 150 Q N -0.473 119.332 119.800 0.009 0.000 2.291 150 Q HA -0.179 4.159 4.340 -0.002 0.000 0.206 150 Q C 0.833 176.868 176.000 0.060 0.000 0.976 150 Q CA 1.522 57.351 55.803 0.043 0.000 0.875 150 Q CB -1.141 27.631 28.738 0.055 0.000 0.927 150 Q HN 0.239 nan 8.270 nan 0.000 0.450 151 D N 1.632 122.049 120.400 0.028 0.000 2.264 151 D HA -0.099 4.540 4.640 -0.002 0.000 0.208 151 D C 1.701 177.921 176.300 -0.134 0.000 0.966 151 D CA 1.088 55.096 54.000 0.014 0.000 0.864 151 D CB -0.068 40.759 40.800 0.045 0.000 0.933 151 D HN 0.452 nan 8.370 nan 0.000 0.499 152 K N -0.006 120.310 120.400 -0.141 0.000 1.991 152 K HA -0.241 4.078 4.320 -0.002 0.000 0.212 152 K C 2.119 178.730 176.600 0.018 0.000 1.049 152 K CA 1.396 57.600 56.287 -0.139 0.000 0.932 152 K CB -0.155 32.272 32.500 -0.121 0.000 0.717 152 K HN 0.128 nan 8.250 nan 0.000 0.441 153 H N 0.394 119.453 119.070 -0.018 0.000 2.357 153 H HA 0.005 4.560 4.556 -0.002 0.000 0.301 153 H C 1.888 177.244 175.328 0.047 0.000 1.082 153 H CA 1.755 57.813 56.048 0.016 0.000 1.342 153 H CB -0.121 29.647 29.762 0.010 0.000 1.389 153 H HN 0.179 nan 8.280 nan 0.000 0.511 154 L N -0.736 120.485 121.223 -0.004 0.000 2.191 154 L HA -0.138 4.201 4.340 -0.002 0.000 0.212 154 L C 1.990 178.888 176.870 0.047 0.000 1.103 154 L CA 0.704 55.540 54.840 -0.008 0.000 0.769 154 L CB -0.424 41.702 42.059 0.112 0.000 0.908 154 L HN 0.294 nan 8.230 nan 0.000 0.438 155 F N 0.968 120.844 119.950 -0.123 0.000 2.146 155 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 155 F C 2.454 178.175 175.800 -0.131 0.000 1.096 155 F CA 1.845 59.760 58.000 -0.141 0.000 1.275 155 F CB -0.600 38.220 39.000 -0.300 0.000 1.008 155 F HN -0.029 nan 8.300 nan 0.000 0.480 156 T N 0.022 114.465 114.554 -0.186 0.000 2.746 156 T HA -0.162 4.187 4.350 -0.002 0.000 0.267 156 T C 2.273 176.851 174.700 -0.203 0.000 1.039 156 T CA 1.626 63.595 62.100 -0.219 0.000 1.142 156 T CB -0.842 67.953 68.868 -0.121 0.000 0.866 156 T HN 0.127 nan 8.240 nan 0.000 0.444 157 V N 1.691 121.448 119.914 -0.260 0.000 2.287 157 V HA -0.142 3.977 4.120 -0.002 0.000 0.248 157 V C 2.420 178.446 176.094 -0.114 0.000 1.053 157 V CA 1.541 63.732 62.300 -0.181 0.000 1.027 157 V CB -0.790 30.919 31.823 -0.189 0.000 0.646 157 V HN 0.337 nan 8.190 nan 0.000 0.447 158 L N 0.129 121.288 121.223 -0.105 0.000 1.989 158 L HA -0.142 4.197 4.340 -0.002 0.000 0.211 158 L C 2.348 179.147 176.870 -0.118 0.000 1.071 158 L CA 2.064 56.865 54.840 -0.065 0.000 0.749 158 L CB -0.603 41.440 42.059 -0.027 0.000 0.890 158 L HN 0.134 nan 8.230 nan 0.000 0.431 159 V N -0.232 119.524 119.914 -0.264 0.000 2.358 159 V HA -0.318 3.800 4.120 -0.002 0.000 0.246 159 V C 2.595 178.596 176.094 -0.155 0.000 1.047 159 V CA 1.983 64.155 62.300 -0.213 0.000 1.035 159 V CB -0.796 30.819 31.823 -0.347 0.000 0.658 159 V HN 0.695 nan 8.190 nan 0.000 0.452 160 Q N 0.261 119.971 119.800 -0.151 0.000 2.030 160 Q HA -0.283 4.056 4.340 -0.002 0.000 0.204 160 Q C 2.236 178.079 176.000 -0.260 0.000 0.986 160 Q CA 2.356 57.981 55.803 -0.296 0.000 0.843 160 Q CB -0.163 28.468 28.738 -0.179 0.000 0.904 160 Q HN 0.722 nan 8.270 nan 0.000 0.420 161 E N 0.100 120.207 120.200 -0.154 0.000 2.110 161 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 161 E C 1.973 178.489 176.600 -0.140 0.000 0.988 161 E CA 1.377 57.711 56.400 -0.110 0.000 0.804 161 E CB -0.142 29.532 29.700 -0.044 0.000 0.745 161 E HN 0.467 nan 8.360 nan 0.000 0.458 162 M N 0.551 120.045 119.600 -0.176 0.000 2.132 162 M HA -0.155 4.324 4.480 -0.002 0.000 0.263 162 M C 2.271 178.237 176.300 -0.557 0.000 1.065 162 M CA 1.319 56.394 55.300 -0.375 0.000 1.122 162 M CB 0.147 32.564 32.600 -0.306 0.000 1.365 162 M HN -0.140 nan 8.290 nan 0.000 0.411 163 R N 0.706 121.003 120.500 -0.338 0.000 2.083 163 R HA -0.161 4.178 4.340 -0.002 0.000 0.237 163 R C 1.696 177.918 176.300 -0.130 0.000 1.137 163 R CA 2.429 58.399 56.100 -0.216 0.000 0.951 163 R CB -0.548 29.611 30.300 -0.235 0.000 0.851 163 R HN 0.548 nan 8.270 nan 0.000 0.434 164 E N -0.598 119.505 120.200 -0.162 0.000 2.072 164 E HA -0.127 4.221 4.350 -0.002 0.000 0.191 164 E C 1.959 178.550 176.600 -0.016 0.000 0.985 164 E CA 1.220 57.566 56.400 -0.090 0.000 0.801 164 E CB -0.220 29.416 29.700 -0.106 0.000 0.750 164 E HN 0.482 nan 8.360 nan 0.000 0.452 165 A N 1.023 123.828 122.820 -0.025 0.000 1.902 165 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 165 A C 1.888 179.601 177.584 0.215 0.000 1.181 165 A CA 1.170 53.243 52.037 0.060 0.000 0.623 165 A CB -0.645 18.375 19.000 0.033 0.000 0.818 165 A HN 0.161 nan 8.150 nan 0.000 0.443 166 F N 0.365 120.318 119.950 0.004 0.000 2.134 166 F HA -0.109 4.417 4.527 -0.002 0.000 0.299 166 F C 2.414 178.215 175.800 0.002 0.000 1.097 166 F CA 1.286 59.291 58.000 0.007 0.000 1.264 166 F CB -1.155 37.855 39.000 0.017 0.000 1.001 166 F HN 0.394 nan 8.300 nan 0.000 0.479 167 E N -0.582 119.734 120.200 0.195 0.000 2.110 167 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 167 E C 2.240 178.880 176.600 0.067 0.000 0.988 167 E CA 0.925 57.384 56.400 0.098 0.000 0.804 167 E CB -0.165 29.568 29.700 0.055 0.000 0.745 167 E HN 0.377 nan 8.360 nan 0.000 0.458 168 Q N 0.537 120.377 119.800 0.067 0.000 2.046 168 Q HA -0.176 4.162 4.340 -0.002 0.000 0.200 168 Q C 2.174 178.202 176.000 0.047 0.000 0.975 168 Q CA 0.940 56.771 55.803 0.047 0.000 0.836 168 Q CB -0.145 28.618 28.738 0.042 0.000 0.896 168 Q HN 0.292 nan 8.270 nan 0.000 0.428 169 E N 0.552 120.792 120.200 0.067 0.000 2.118 169 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 169 E C 1.786 178.396 176.600 0.016 0.000 0.992 169 E CA 1.101 57.527 56.400 0.043 0.000 0.804 169 E CB 0.085 29.819 29.700 0.058 0.000 0.741 169 E HN 0.252 nan 8.360 nan 0.000 0.458 170 A N 1.601 124.433 122.820 0.020 0.000 1.908 170 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 170 A C 2.116 179.703 177.584 0.004 0.000 1.181 170 A CA 1.605 53.643 52.037 0.003 0.000 0.627 170 A CB -0.303 18.706 19.000 0.014 0.000 0.818 170 A HN 0.083 nan 8.150 nan 0.000 0.445 171 K N -0.270 120.138 120.400 0.013 0.000 2.155 171 K HA -0.077 4.242 4.320 -0.002 0.000 0.203 171 K C 2.092 178.696 176.600 0.006 0.000 1.052 171 K CA 1.247 57.540 56.287 0.009 0.000 0.948 171 K CB -0.346 32.162 32.500 0.013 0.000 0.728 171 K HN 0.689 nan 8.250 nan 0.000 0.448 172 Q N 0.444 120.248 119.800 0.007 0.000 2.079 172 Q HA -0.063 4.275 4.340 -0.002 0.000 0.200 172 Q C 2.036 178.034 176.000 -0.003 0.000 0.974 172 Q CA 1.418 57.223 55.803 0.004 0.000 0.840 172 Q CB -0.065 28.678 28.738 0.008 0.000 0.898 172 Q HN 0.466 nan 8.270 nan 0.000 0.430 173 I N -3.380 117.185 120.570 -0.008 0.000 3.956 173 I HA 0.260 4.429 4.170 -0.002 0.000 0.333 173 I C -0.088 176.019 176.117 -0.017 0.000 1.302 173 I CA -0.224 61.067 61.300 -0.016 0.000 1.122 173 I CB 0.382 38.368 38.000 -0.024 0.000 1.013 173 I HN 0.034 nan 8.210 nan 0.000 0.405 174 N N 2.718 121.411 118.700 -0.012 0.000 2.727 174 N HA -0.202 4.537 4.740 -0.002 0.000 0.251 174 N C -1.036 174.464 175.510 -0.017 0.000 1.040 174 N CA 0.902 53.945 53.050 -0.012 0.000 0.712 174 N CB -0.891 37.589 38.487 -0.011 0.000 0.912 174 N HN 0.703 nan 8.380 nan 0.000 0.545 175 K N -0.226 120.162 120.400 -0.020 0.000 2.482 175 K HA 0.525 4.844 4.320 -0.002 0.000 0.257 175 K C -2.563 174.023 176.600 -0.023 0.000 0.969 175 K CA -1.943 54.329 56.287 -0.026 0.000 0.842 175 K CB 1.514 33.991 32.500 -0.039 0.000 1.359 175 K HN -0.078 nan 8.250 nan 0.000 0.441 176 P HA -0.089 nan 4.420 nan 0.000 0.264 176 P C -0.777 176.505 177.300 -0.030 0.000 1.179 176 P CA 0.146 63.237 63.100 -0.016 0.000 0.763 176 P CB 0.416 32.108 31.700 -0.013 0.000 0.806 177 R N 3.549 124.042 120.500 -0.013 0.000 2.679 177 R HA 0.131 4.470 4.340 -0.002 0.000 0.268 177 R C -0.373 175.883 176.300 -0.073 0.000 1.044 177 R CA -0.331 55.756 56.100 -0.021 0.000 1.105 177 R CB -0.065 30.264 30.300 0.047 0.000 0.989 177 R HN 0.368 nan 8.270 nan 0.000 0.447 178 L N 4.450 125.529 121.223 -0.241 0.000 2.456 178 L HA 0.122 4.461 4.340 -0.002 0.000 0.272 178 L C 0.767 177.593 176.870 -0.074 0.000 1.189 178 L CA 0.218 54.826 54.840 -0.387 0.000 0.846 178 L CB 0.599 42.000 42.059 -1.097 0.000 1.111 178 L HN 0.629 nan 8.230 nan 0.000 0.475 179 M N 2.780 122.407 119.600 0.046 0.000 2.250 179 M HA 0.301 4.780 4.480 -0.002 0.000 0.344 179 M C -0.496 176.025 176.300 0.368 0.000 1.150 179 M CA -0.165 55.263 55.300 0.214 0.000 1.147 179 M CB 1.710 34.426 32.600 0.193 0.000 1.498 179 M HN 0.339 nan 8.290 nan 0.000 0.461 180 V N 3.411 123.540 119.914 0.359 0.000 2.443 180 V HA 0.656 4.775 4.120 -0.002 0.000 0.293 180 V C -0.354 175.910 176.094 0.282 0.000 1.021 180 V CA -0.096 62.406 62.300 0.337 0.000 0.848 180 V CB 1.782 33.768 31.823 0.273 0.000 0.998 180 V HN 1.030 nan 8.190 nan 0.000 0.424 181 T N 3.673 118.412 114.554 0.309 0.000 2.888 181 T HA 0.954 5.302 4.350 -0.002 0.000 0.288 181 T C -0.445 174.482 174.700 0.378 0.000 1.063 181 T CA -0.407 61.858 62.100 0.275 0.000 1.010 181 T CB 2.082 71.119 68.868 0.282 0.000 1.214 181 T HN 1.659 nan 8.240 nan 0.000 0.533 182 A N 0.300 123.291 122.820 0.286 0.000 2.459 182 A HA 0.837 5.156 4.320 -0.002 0.000 0.296 182 A C -0.227 177.563 177.584 0.344 0.000 1.039 182 A CA -0.660 51.637 52.037 0.433 0.000 0.698 182 A CB 1.102 20.406 19.000 0.506 0.000 1.261 182 A HN 1.544 nan 8.150 nan 0.000 0.405 183 A N 1.573 124.678 122.820 0.474 0.000 2.409 183 A HA 0.601 4.920 4.320 -0.002 0.000 0.267 183 A C 0.363 178.099 177.584 0.252 0.000 1.127 183 A CA 0.260 52.527 52.037 0.385 0.000 0.795 183 A CB -0.294 18.948 19.000 0.403 0.000 1.061 183 A HN 2.157 nan 8.150 nan 0.000 0.502 184 V N -0.174 119.795 119.914 0.091 0.000 3.001 184 V HA 0.905 5.024 4.120 -0.002 0.000 0.314 184 V C 0.431 176.605 176.094 0.134 0.000 1.099 184 V CA -0.686 61.627 62.300 0.021 0.000 0.989 184 V CB 1.059 32.578 31.823 -0.508 0.000 1.040 184 V HN 1.597 nan 8.190 nan 0.000 0.434 185 A N 1.633 124.625 122.820 0.287 0.000 2.483 185 A HA 0.669 4.988 4.320 -0.002 0.000 0.238 185 A C 1.230 178.901 177.584 0.146 0.000 1.070 185 A CA 0.354 52.431 52.037 0.068 0.000 0.770 185 A CB 0.499 19.348 19.000 -0.252 0.000 1.008 185 A HN 2.111 nan 8.150 nan 0.000 0.497 186 A N 2.156 124.987 122.820 0.019 0.000 2.140 186 A HA 0.470 4.789 4.320 -0.002 0.000 0.209 186 A C 1.345 178.931 177.584 0.004 0.000 1.181 186 A CA 0.767 52.836 52.037 0.052 0.000 0.824 186 A CB -0.452 18.526 19.000 -0.037 0.000 0.879 186 A HN 1.480 nan 8.150 nan 0.000 0.480 187 G N 0.437 109.190 108.800 -0.077 0.000 2.354 187 G HA2 0.404 4.363 3.960 -0.002 0.000 0.266 187 G HA3 0.404 4.363 3.960 -0.002 0.000 0.266 187 G C 0.770 175.585 174.900 -0.142 0.000 1.242 187 G CA -0.421 44.618 45.100 -0.101 0.000 0.923 187 G HN 0.050 nan 8.290 nan 0.000 0.476 188 I N 2.728 123.204 120.570 -0.157 0.000 2.194 188 I HA -0.209 3.960 4.170 -0.002 0.000 0.246 188 I C 2.826 178.798 176.117 -0.240 0.000 1.093 188 I CA 1.653 62.762 61.300 -0.318 0.000 1.355 188 I CB -1.105 36.684 38.000 -0.351 0.000 1.046 188 I HN 0.553 nan 8.210 nan 0.000 0.413 189 S N 1.277 116.893 115.700 -0.139 0.000 2.359 189 S HA -0.191 4.278 4.470 -0.002 0.000 0.224 189 S C 1.813 176.327 174.600 -0.143 0.000 1.035 189 S CA 1.741 59.872 58.200 -0.115 0.000 1.018 189 S CB -0.211 62.941 63.200 -0.079 0.000 0.876 189 S HN 0.433 nan 8.310 nan 0.000 0.448 190 N N 1.334 119.929 118.700 -0.174 0.000 2.223 190 N HA 0.027 4.766 4.740 -0.002 0.000 0.185 190 N C 1.686 177.094 175.510 -0.170 0.000 1.016 190 N CA 1.242 54.153 53.050 -0.232 0.000 0.863 190 N CB -0.516 37.727 38.487 -0.408 0.000 0.983 190 N HN 0.505 nan 8.380 nan 0.000 0.429 191 I N 1.142 121.655 120.570 -0.094 0.000 2.202 191 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 191 I C 2.197 178.288 176.117 -0.043 0.000 1.091 191 I CA 1.078 62.392 61.300 0.023 0.000 1.368 191 I CB -0.229 37.640 38.000 -0.218 0.000 1.058 191 I HN 0.119 nan 8.210 nan 0.000 0.410 192 Q N 0.319 120.052 119.800 -0.111 0.000 2.124 192 Q HA -0.166 4.172 4.340 -0.002 0.000 0.202 192 Q C 2.276 178.218 176.000 -0.097 0.000 0.977 192 Q CA 1.970 57.726 55.803 -0.077 0.000 0.850 192 Q CB -0.148 28.551 28.738 -0.065 0.000 0.901 192 Q HN 0.590 nan 8.270 nan 0.000 0.429 193 S N -1.223 114.394 115.700 -0.138 0.000 2.528 193 S HA 0.085 4.554 4.470 -0.002 0.000 0.219 193 S C 1.627 176.067 174.600 -0.267 0.000 0.985 193 S CA 0.402 58.504 58.200 -0.164 0.000 0.914 193 S CB 0.527 63.639 63.200 -0.147 0.000 0.776 193 S HN 0.372 nan 8.310 nan 0.000 0.526 194 G N -0.343 108.222 108.800 -0.391 0.000 2.651 194 G HA2 0.394 4.353 3.960 -0.002 0.000 0.207 194 G HA3 0.394 4.353 3.960 -0.002 0.000 0.207 194 G C -0.166 174.214 174.900 -0.866 0.000 1.131 194 G CA -0.192 44.403 45.100 -0.843 0.000 0.816 194 G HN 0.532 nan 8.290 nan 0.000 0.534 195 Y N 0.076 120.337 120.300 -0.066 0.000 2.457 195 Y HA 0.475 5.024 4.550 -0.002 0.000 0.343 195 Y C -0.555 175.337 175.900 -0.015 0.000 0.994 195 Y CA -1.215 56.899 58.100 0.024 0.000 1.031 195 Y CB 1.654 40.195 38.460 0.134 0.000 1.246 195 Y HN -0.053 nan 8.280 nan 0.000 0.449 196 E N 3.550 123.854 120.200 0.172 0.000 1.924 196 E HA 0.212 4.561 4.350 -0.002 0.000 0.261 196 E C 0.465 177.116 176.600 0.086 0.000 1.088 196 E CA -0.002 56.453 56.400 0.091 0.000 0.909 196 E CB 0.380 30.136 29.700 0.092 0.000 1.112 196 E HN 0.714 nan 8.360 nan 0.000 0.425 197 I N 3.000 123.596 120.570 0.042 0.000 2.163 197 I HA -0.230 3.939 4.170 -0.002 0.000 0.243 197 I C -0.767 175.372 176.117 0.036 0.000 1.085 197 I CA 1.191 62.520 61.300 0.049 0.000 1.347 197 I CB -1.217 36.722 38.000 -0.103 0.000 1.044 197 I HN 0.326 nan 8.210 nan 0.000 0.408 198 P HA -0.213 nan 4.420 nan 0.000 0.213 198 P C 1.612 178.863 177.300 -0.081 0.000 1.170 198 P CA 1.451 64.525 63.100 -0.043 0.000 0.898 198 P CB 0.009 31.677 31.700 -0.054 0.000 0.787 199 Q N -0.749 118.995 119.800 -0.093 0.000 2.083 199 Q HA -0.100 4.239 4.340 -0.002 0.000 0.198 199 Q C 2.003 177.858 176.000 -0.242 0.000 0.969 199 Q CA 1.123 56.804 55.803 -0.203 0.000 0.838 199 Q CB -1.336 27.323 28.738 -0.132 0.000 0.900 199 Q HN 0.040 nan 8.270 nan 0.000 0.436 200 L N -0.120 121.059 121.223 -0.074 0.000 2.042 200 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 200 L C 2.026 178.888 176.870 -0.014 0.000 1.076 200 L CA 2.145 56.972 54.840 -0.021 0.000 0.749 200 L CB -0.749 41.360 42.059 0.084 0.000 0.893 200 L HN 0.141 nan 8.230 nan 0.000 0.432 201 S N -0.833 114.874 115.700 0.011 0.000 2.419 201 S HA -0.157 4.312 4.470 -0.002 0.000 0.233 201 S C 1.825 176.399 174.600 -0.043 0.000 1.016 201 S CA 0.874 59.086 58.200 0.019 0.000 0.974 201 S CB -0.284 62.958 63.200 0.070 0.000 0.786 201 S HN 0.522 nan 8.310 nan 0.000 0.492 202 Q N 0.000 119.718 119.800 -0.137 0.000 2.172 202 Q HA 0.030 4.369 4.340 -0.002 0.000 0.200 202 Q C 1.412 177.382 176.000 -0.050 0.000 0.964 202 Q CA 1.280 56.978 55.803 -0.176 0.000 0.855 202 Q CB -0.254 28.273 28.738 -0.351 0.000 0.918 202 Q HN 0.743 nan 8.270 nan 0.000 0.444 203 Y N -0.363 119.921 120.300 -0.027 0.000 2.476 203 Y HA 0.128 4.676 4.550 -0.002 0.000 0.283 203 Y C 0.959 176.843 175.900 -0.027 0.000 1.109 203 Y CA -0.692 57.388 58.100 -0.033 0.000 1.246 203 Y CB 0.612 39.040 38.460 -0.053 0.000 1.068 203 Y HN -0.040 nan 8.280 nan 0.000 0.552 204 L N 1.325 122.617 121.223 0.116 0.000 2.426 204 L HA -0.053 4.285 4.340 -0.002 0.000 0.271 204 L C 0.735 177.609 176.870 0.005 0.000 1.169 204 L CA -0.121 54.761 54.840 0.071 0.000 0.836 204 L CB 0.568 42.655 42.059 0.046 0.000 1.112 204 L HN 0.242 nan 8.230 nan 0.000 0.465 205 D N 1.348 121.747 120.400 -0.002 0.000 2.137 205 D HA -0.046 4.593 4.640 -0.002 0.000 0.202 205 D C -0.364 175.623 176.300 -0.523 0.000 0.970 205 D CA 1.653 55.537 54.000 -0.193 0.000 0.837 205 D CB 0.237 41.011 40.800 -0.044 0.000 0.981 205 D HN 0.319 nan 8.370 nan 0.000 0.475 206 Y N -0.942 119.360 120.300 0.002 0.000 2.534 206 Y HA 0.439 4.988 4.550 -0.002 0.000 0.345 206 Y C -0.432 175.291 175.900 -0.296 0.000 1.031 206 Y CA -0.891 57.143 58.100 -0.110 0.000 1.022 206 Y CB 2.013 40.434 38.460 -0.065 0.000 1.292 206 Y HN -0.334 nan 8.280 nan 0.000 0.459 207 I N 2.733 123.227 120.570 -0.126 0.000 2.390 207 I HA 0.275 4.443 4.170 -0.002 0.000 0.283 207 I C -0.940 175.038 176.117 -0.232 0.000 1.016 207 I CA -0.494 60.647 61.300 -0.264 0.000 1.151 207 I CB 0.727 38.532 38.000 -0.325 0.000 1.293 207 I HN 0.624 nan 8.210 nan 0.000 0.458 208 H N 5.206 124.285 119.070 0.016 0.000 2.908 208 H HA 0.302 4.857 4.556 -0.002 0.000 0.269 208 H C -0.447 174.847 175.328 -0.056 0.000 1.303 208 H CA -0.800 55.297 56.048 0.081 0.000 1.341 208 H CB 0.531 30.476 29.762 0.305 0.000 1.519 208 H HN 0.281 nan 8.280 nan 0.000 0.505 209 V N 4.727 124.584 119.914 -0.095 0.000 2.427 209 V HA -0.027 4.092 4.120 -0.002 0.000 0.268 209 V C 0.882 176.860 176.094 -0.194 0.000 1.046 209 V CA -0.065 62.081 62.300 -0.258 0.000 0.970 209 V CB 0.481 32.063 31.823 -0.401 0.000 1.001 209 V HN 0.874 nan 8.190 nan 0.000 0.476 210 M N 4.389 123.834 119.600 -0.259 0.000 3.596 210 M HA 0.062 4.541 4.480 -0.002 0.000 0.212 210 M C 0.797 176.615 176.300 -0.804 0.000 1.519 210 M CA -0.031 54.865 55.300 -0.673 0.000 1.670 210 M CB -0.494 31.851 32.600 -0.426 0.000 1.113 210 M HN 0.788 nan 8.290 nan 0.000 0.565 211 T N -0.268 113.942 114.554 -0.573 0.000 4.508 211 T HA 0.245 4.594 4.350 -0.002 0.000 0.232 211 T C -0.538 174.055 174.700 -0.178 0.000 1.027 211 T CA -0.226 61.698 62.100 -0.292 0.000 0.999 211 T CB -1.151 67.618 68.868 -0.164 0.000 1.402 211 T HN 0.493 nan 8.240 nan 0.000 1.003 212 Y N -2.777 117.566 120.300 0.072 0.000 2.705 212 Y HA 0.539 5.088 4.550 -0.002 0.000 0.332 212 Y C -0.217 175.794 175.900 0.185 0.000 1.221 212 Y CA -2.028 56.143 58.100 0.120 0.000 1.059 212 Y CB 0.159 38.715 38.460 0.161 0.000 1.298 212 Y HN 0.149 nan 8.280 nan 0.000 0.459 213 D N 0.240 120.972 120.400 0.553 0.000 2.837 213 D HA -0.180 4.459 4.640 -0.002 0.000 0.230 213 D C 0.679 177.170 176.300 0.318 0.000 1.152 213 D CA 1.086 55.385 54.000 0.498 0.000 0.736 213 D CB -1.103 39.972 40.800 0.457 0.000 1.084 213 D HN 0.734 nan 8.370 nan 0.000 0.429 214 L N -0.674 120.667 121.223 0.196 0.000 2.313 214 L HA -0.048 4.291 4.340 -0.002 0.000 0.214 214 L C 1.083 177.805 176.870 -0.246 0.000 1.119 214 L CA 1.048 55.874 54.840 -0.023 0.000 0.809 214 L CB -0.044 41.971 42.059 -0.075 0.000 0.933 214 L HN 0.219 nan 8.230 nan 0.000 0.449 215 H N -1.332 117.837 119.070 0.165 0.000 2.961 215 H HA 0.683 5.238 4.556 -0.002 0.000 0.371 215 H C -0.442 174.574 175.328 -0.519 0.000 1.190 215 H CA -0.165 55.854 56.048 -0.048 0.000 1.138 215 H CB 2.191 31.927 29.762 -0.042 0.000 1.816 215 H HN -0.014 nan 8.280 nan 0.000 0.551 216 G N -0.492 107.656 108.800 -1.086 0.000 2.441 216 G HA2 0.186 4.145 3.960 -0.002 0.000 0.294 216 G HA3 0.186 4.145 3.960 -0.002 0.000 0.294 216 G C 0.517 174.570 174.900 -1.413 0.000 1.393 216 G CA -0.024 43.991 45.100 -1.808 0.000 0.796 216 G HN 0.491 nan 8.290 nan 0.000 0.494 217 S N -1.223 113.780 115.700 -1.162 0.000 2.469 217 S HA -0.144 4.325 4.470 -0.002 0.000 0.238 217 S C 1.953 176.398 174.600 -0.259 0.000 0.998 217 S CA 2.047 59.924 58.200 -0.539 0.000 0.957 217 S CB -0.731 62.174 63.200 -0.492 0.000 0.764 217 S HN 1.158 nan 8.310 nan 0.000 0.514 218 W N 1.794 123.049 121.300 -0.074 0.000 2.364 218 W HA 0.093 4.752 4.660 -0.002 0.000 0.281 218 W C 1.563 178.078 176.519 -0.007 0.000 1.219 218 W CA 0.799 58.120 57.345 -0.040 0.000 1.220 218 W CB -0.697 28.739 29.460 -0.040 0.000 1.127 218 W HN 0.279 nan 8.180 nan 0.000 0.556 219 E N 0.138 120.249 120.200 -0.148 0.000 2.208 219 E HA 0.069 4.418 4.350 -0.002 0.000 0.193 219 E C 2.080 178.675 176.600 -0.009 0.000 0.988 219 E CA 1.039 57.450 56.400 0.017 0.000 0.828 219 E CB -0.512 29.176 29.700 -0.021 0.000 0.763 219 E HN 0.458 nan 8.360 nan 0.000 0.478 220 G N -0.154 108.563 108.800 -0.138 0.000 2.175 220 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.244 220 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.244 220 G C -0.297 174.182 174.900 -0.701 0.000 0.982 220 G CA 0.323 45.199 45.100 -0.373 0.000 0.641 220 G HN 0.223 nan 8.290 nan 0.000 0.527 221 Y N 0.000 120.188 120.300 -0.188 0.000 2.588 221 Y HA 0.595 5.143 4.550 -0.003 0.000 0.343 221 Y C 0.827 176.372 175.900 -0.593 0.000 1.065 221 Y CA -0.420 57.465 58.100 -0.357 0.000 1.038 221 Y CB 1.140 39.391 38.460 -0.348 0.000 1.297 221 Y HN 0.335 nan 8.280 nan 0.000 0.467 222 T N -0.618 113.399 114.554 -0.895 0.000 2.932 222 T HA 0.625 4.974 4.350 -0.002 0.000 0.312 222 T C 0.235 174.231 174.700 -1.174 0.000 1.071 222 T CA 0.245 61.260 62.100 -1.809 0.000 1.128 222 T CB 0.812 68.079 68.868 -2.669 0.000 0.984 222 T HN 1.123 nan 8.240 nan 0.000 0.549 223 G N 0.947 109.160 108.800 -0.979 0.000 2.547 223 G HA2 0.478 4.437 3.960 -0.002 0.000 0.291 223 G HA3 0.478 4.437 3.960 -0.002 0.000 0.291 223 G C -1.517 173.373 174.900 -0.017 0.000 1.471 223 G CA -0.870 43.921 45.100 -0.516 0.000 0.798 223 G HN 0.666 nan 8.290 nan 0.000 0.504 224 E N 0.204 120.398 120.200 -0.011 0.000 2.313 224 E HA 0.166 4.514 4.350 -0.002 0.000 0.272 224 E C 0.823 177.609 176.600 0.309 0.000 1.038 224 E CA -0.732 55.788 56.400 0.200 0.000 0.863 224 E CB 2.085 31.837 29.700 0.087 0.000 1.060 224 E HN 0.508 nan 8.360 nan 0.000 0.402 225 N N 1.103 119.983 118.700 0.300 0.000 2.084 225 N HA -0.147 4.592 4.740 -0.002 0.000 0.190 225 N C 0.330 175.976 175.510 0.226 0.000 1.030 225 N CA 1.141 54.381 53.050 0.316 0.000 0.849 225 N CB 0.264 38.912 38.487 0.268 0.000 1.012 225 N HN 0.211 nan 8.380 nan 0.000 0.423 226 S N 0.195 115.977 115.700 0.136 0.000 2.486 226 S HA 0.349 4.817 4.470 -0.002 0.000 0.144 226 S C -2.924 171.652 174.600 -0.040 0.000 1.542 226 S CA -1.226 57.003 58.200 0.049 0.000 1.262 226 S CB 0.399 63.615 63.200 0.026 0.000 1.462 226 S HN 0.105 nan 8.310 nan 0.000 0.381 227 P HA 0.131 nan 4.420 nan 0.000 0.271 227 P C 0.928 178.110 177.300 -0.197 0.000 1.216 227 P CA -0.519 62.538 63.100 -0.072 0.000 0.771 227 P CB 1.026 32.741 31.700 0.025 0.000 0.864 228 L N 3.923 124.933 121.223 -0.354 0.000 2.056 228 L HA 0.022 4.360 4.340 -0.002 0.000 0.207 228 L C 0.282 176.696 176.870 -0.761 0.000 1.078 228 L CA 1.802 56.208 54.840 -0.724 0.000 0.749 228 L CB -0.853 40.613 42.059 -0.987 0.000 0.901 228 L HN 0.278 nan 8.230 nan 0.000 0.433 229 Y N -0.830 119.391 120.300 -0.131 0.000 2.630 229 Y HA 0.412 4.961 4.550 -0.002 0.000 0.337 229 Y C 0.202 176.110 175.900 0.015 0.000 1.051 229 Y CA -1.693 56.377 58.100 -0.051 0.000 1.121 229 Y CB 0.607 39.042 38.460 -0.042 0.000 1.299 229 Y HN -0.041 nan 8.280 nan 0.000 0.498 230 K N -0.090 120.452 120.400 0.236 0.000 2.276 230 K HA 0.146 4.465 4.320 -0.002 0.000 0.259 230 K C -1.048 175.648 176.600 0.160 0.000 1.001 230 K CA -0.421 55.967 56.287 0.169 0.000 0.927 230 K CB 0.429 33.006 32.500 0.129 0.000 0.969 230 K HN 0.625 nan 8.250 nan 0.000 0.490 231 Y N 2.127 122.422 120.300 -0.009 0.000 2.336 231 Y HA 0.130 4.679 4.550 -0.003 0.000 0.331 231 Y C -1.790 174.085 175.900 -0.041 0.000 1.211 231 Y CA -1.885 56.187 58.100 -0.047 0.000 1.346 231 Y CB 1.117 39.511 38.460 -0.108 0.000 1.271 231 Y HN 0.594 nan 8.280 nan 0.000 0.538 232 P HA -0.176 nan 4.420 nan 0.000 0.218 232 P C 0.993 178.214 177.300 -0.132 0.000 1.146 232 P CA 2.445 65.389 63.100 -0.260 0.000 0.813 232 P CB 0.042 31.525 31.700 -0.362 0.000 0.778 233 T N -5.685 108.825 114.554 -0.073 0.000 3.129 233 T HA 0.068 4.417 4.350 -0.002 0.000 0.251 233 T C 0.437 175.136 174.700 -0.002 0.000 1.117 233 T CA -0.204 61.891 62.100 -0.010 0.000 1.034 233 T CB -0.652 68.238 68.868 0.036 0.000 0.968 233 T HN -0.082 nan 8.240 nan 0.000 0.526 234 D N 2.539 122.949 120.400 0.017 0.000 2.417 234 D HA 0.379 5.018 4.640 -0.002 0.000 0.250 234 D C -0.011 176.258 176.300 -0.052 0.000 1.166 234 D CA 0.652 54.643 54.000 -0.014 0.000 0.881 234 D CB 1.310 42.119 40.800 0.015 0.000 1.164 234 D HN 0.254 nan 8.370 nan 0.000 0.467 235 T N 0.193 114.693 114.554 -0.090 0.000 2.896 235 T HA 0.596 4.945 4.350 -0.002 0.000 0.297 235 T C 0.462 175.053 174.700 -0.180 0.000 1.108 235 T CA 0.388 62.424 62.100 -0.107 0.000 1.004 235 T CB 1.232 70.055 68.868 -0.076 0.000 1.159 235 T HN 0.558 nan 8.240 nan 0.000 0.499 236 G N 2.295 110.978 108.800 -0.196 0.000 2.566 236 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.280 236 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.280 236 G C 1.285 175.796 174.900 -0.649 0.000 1.225 236 G CA 1.245 46.176 45.100 -0.282 0.000 0.966 236 G HN 1.917 nan 8.290 nan 0.000 0.560 237 S N 0.426 115.735 115.700 -0.653 0.000 2.474 237 S HA -0.077 4.392 4.470 -0.002 0.000 0.235 237 S C 1.841 176.007 174.600 -0.724 0.000 0.997 237 S CA 1.731 59.333 58.200 -0.997 0.000 0.949 237 S CB -0.214 62.748 63.200 -0.397 0.000 0.766 237 S HN 0.632 nan 8.310 nan 0.000 0.517 238 N N 2.559 121.008 118.700 -0.419 0.000 2.309 238 N HA 0.096 4.835 4.740 -0.002 0.000 0.182 238 N C 1.629 177.023 175.510 -0.193 0.000 1.018 238 N CA 1.219 54.140 53.050 -0.214 0.000 0.876 238 N CB -0.654 37.758 38.487 -0.124 0.000 0.972 238 N HN 0.667 nan 8.380 nan 0.000 0.434 239 A N -0.294 122.331 122.820 -0.324 0.000 2.235 239 A HA -0.038 4.281 4.320 -0.002 0.000 0.208 239 A C 0.827 178.319 177.584 -0.154 0.000 1.172 239 A CA 0.457 52.385 52.037 -0.183 0.000 0.786 239 A CB -0.411 18.501 19.000 -0.147 0.000 0.804 239 A HN 0.196 nan 8.150 nan 0.000 0.479 240 Y N -0.911 119.163 120.300 -0.376 0.000 2.500 240 Y HA 0.284 4.833 4.550 -0.001 0.000 0.270 240 Y C 0.907 176.718 175.900 -0.149 0.000 1.134 240 Y CA -0.718 57.053 58.100 -0.549 0.000 1.293 240 Y CB -0.486 37.647 38.460 -0.546 0.000 1.063 240 Y HN 0.142 nan 8.280 nan 0.000 0.534 241 L N 2.864 124.109 121.223 0.037 0.000 2.727 241 L HA 0.159 4.497 4.340 -0.002 0.000 0.237 241 L C -0.543 176.365 176.870 0.063 0.000 1.370 241 L CA -0.089 54.748 54.840 -0.005 0.000 1.248 241 L CB -1.185 40.769 42.059 -0.176 0.000 1.556 241 L HN 0.298 nan 8.230 nan 0.000 0.420 242 N N -3.059 115.697 118.700 0.094 0.000 2.710 242 N HA 0.246 4.984 4.740 -0.002 0.000 0.257 242 N C 0.265 175.790 175.510 0.024 0.000 1.327 242 N CA -0.973 52.113 53.050 0.059 0.000 0.861 242 N CB 1.193 39.731 38.487 0.084 0.000 1.532 242 N HN -0.250 nan 8.380 nan 0.000 0.499 243 V N 0.003 119.844 119.914 -0.122 0.000 2.287 243 V HA -0.272 3.846 4.120 -0.002 0.000 0.248 243 V C 1.864 177.894 176.094 -0.108 0.000 1.053 243 V CA 2.492 64.679 62.300 -0.188 0.000 1.027 243 V CB -0.942 30.633 31.823 -0.413 0.000 0.646 243 V HN 0.955 nan 8.190 nan 0.000 0.447 244 D N -0.863 119.413 120.400 -0.208 0.000 2.103 244 D HA -0.299 4.340 4.640 -0.002 0.000 0.190 244 D C 2.059 178.545 176.300 0.311 0.000 0.997 244 D CA 2.108 56.164 54.000 0.094 0.000 0.833 244 D CB -0.354 40.536 40.800 0.150 0.000 0.961 244 D HN 0.510 nan 8.370 nan 0.000 0.447 245 Y N 0.147 120.554 120.300 0.179 0.000 2.145 245 Y HA -0.178 4.371 4.550 -0.001 0.000 0.286 245 Y C 2.328 178.347 175.900 0.198 0.000 1.145 245 Y CA 1.706 59.923 58.100 0.195 0.000 1.148 245 Y CB -0.341 38.227 38.460 0.181 0.000 0.981 245 Y HN -0.050 nan 8.280 nan 0.000 0.507 246 V N -0.073 120.025 119.914 0.307 0.000 2.261 246 V HA -0.368 3.751 4.120 -0.002 0.000 0.246 246 V C 2.349 178.621 176.094 0.297 0.000 1.047 246 V CA 2.059 64.520 62.300 0.269 0.000 1.015 246 V CB -0.645 31.294 31.823 0.193 0.000 0.642 246 V HN 0.416 nan 8.190 nan 0.000 0.446 247 M N 0.011 119.739 119.600 0.213 0.000 2.159 247 M HA -0.121 4.358 4.480 -0.002 0.000 0.263 247 M C 2.034 178.483 176.300 0.248 0.000 1.063 247 M CA 1.469 56.837 55.300 0.114 0.000 1.110 247 M CB -1.631 30.919 32.600 -0.083 0.000 1.374 247 M HN 0.409 nan 8.290 nan 0.000 0.411 248 N N -0.576 118.295 118.700 0.285 0.000 2.216 248 N HA -0.157 4.582 4.740 -0.002 0.000 0.183 248 N C 1.787 177.327 175.510 0.049 0.000 1.017 248 N CA 0.946 54.118 53.050 0.203 0.000 0.861 248 N CB -0.304 38.277 38.487 0.157 0.000 0.986 248 N HN 0.395 nan 8.380 nan 0.000 0.428 249 Y N 0.219 120.428 120.300 -0.152 0.000 2.128 249 Y HA -0.239 4.310 4.550 -0.002 0.000 0.284 249 Y C 2.022 177.848 175.900 -0.124 0.000 1.154 249 Y CA 1.742 59.699 58.100 -0.238 0.000 1.149 249 Y CB -0.487 37.784 38.460 -0.315 0.000 0.976 249 Y HN 0.021 nan 8.280 nan 0.000 0.505 250 W N 1.072 122.432 121.300 0.101 0.000 2.335 250 W HA -0.234 4.425 4.660 -0.002 0.000 0.311 250 W C 2.734 179.232 176.519 -0.034 0.000 1.213 250 W CA 2.319 59.684 57.345 0.032 0.000 1.274 250 W CB -0.424 29.047 29.460 0.017 0.000 1.148 250 W HN -0.024 nan 8.180 nan 0.000 0.498 251 K N 0.194 120.739 120.400 0.242 0.000 2.026 251 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 251 K C 1.299 177.908 176.600 0.016 0.000 1.048 251 K CA 1.951 58.336 56.287 0.163 0.000 0.929 251 K CB -0.397 32.248 32.500 0.243 0.000 0.713 251 K HN -0.026 nan 8.250 nan 0.000 0.439 252 D N 0.454 120.809 120.400 -0.075 0.000 2.350 252 D HA -0.074 4.565 4.640 -0.002 0.000 0.216 252 D C 0.664 176.820 176.300 -0.239 0.000 0.968 252 D CA 0.741 54.645 54.000 -0.160 0.000 0.894 252 D CB -0.028 40.647 40.800 -0.208 0.000 0.909 252 D HN 0.274 nan 8.370 nan 0.000 0.520 253 N N -0.651 117.869 118.700 -0.300 0.000 2.234 253 N HA 0.204 4.943 4.740 -0.002 0.000 0.227 253 N C 0.934 176.346 175.510 -0.163 0.000 1.151 253 N CA 0.323 53.186 53.050 -0.312 0.000 0.865 253 N CB 1.995 40.155 38.487 -0.545 0.000 1.066 253 N HN 0.190 nan 8.380 nan 0.000 0.515 254 G N 0.271 109.025 108.800 -0.078 0.000 2.367 254 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.181 254 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.181 254 G C 0.088 175.007 174.900 0.032 0.000 1.000 254 G CA -0.069 45.014 45.100 -0.029 0.000 0.693 254 G HN 0.412 nan 8.290 nan 0.000 0.480 255 A N 1.648 124.533 122.820 0.108 0.000 2.354 255 A HA 0.702 5.021 4.320 -0.002 0.000 0.281 255 A C -2.030 175.622 177.584 0.113 0.000 1.174 255 A CA -0.977 51.153 52.037 0.155 0.000 0.828 255 A CB 0.156 19.338 19.000 0.304 0.000 1.099 255 A HN 0.118 nan 8.150 nan 0.000 0.516 256 P HA 0.195 nan 4.420 nan 0.000 0.268 256 P C 0.897 178.262 177.300 0.110 0.000 1.204 256 P CA 0.432 63.567 63.100 0.058 0.000 0.768 256 P CB 1.062 32.774 31.700 0.021 0.000 0.842 257 A N 4.399 127.289 122.820 0.118 0.000 1.892 257 A HA -0.257 4.061 4.320 -0.002 0.000 0.218 257 A C 1.924 179.642 177.584 0.224 0.000 1.188 257 A CA 2.042 54.204 52.037 0.209 0.000 0.631 257 A CB -1.257 17.744 19.000 0.002 0.000 0.822 257 A HN 0.715 nan 8.150 nan 0.000 0.447 258 E N -0.169 120.098 120.200 0.112 0.000 2.209 258 E HA -0.235 4.114 4.350 -0.002 0.000 0.196 258 E C 1.662 178.358 176.600 0.160 0.000 0.993 258 E CA 1.567 58.034 56.400 0.112 0.000 0.819 258 E CB -0.243 29.481 29.700 0.039 0.000 0.745 258 E HN 0.625 nan 8.360 nan 0.000 0.477 259 K N 0.133 120.604 120.400 0.118 0.000 2.356 259 K HA 0.201 4.520 4.320 -0.002 0.000 0.195 259 K C 0.322 177.011 176.600 0.148 0.000 1.037 259 K CA -0.114 56.227 56.287 0.090 0.000 1.014 259 K CB 0.303 32.789 32.500 -0.023 0.000 0.815 259 K HN 0.128 nan 8.250 nan 0.000 0.507 260 L N 2.560 123.875 121.223 0.153 0.000 2.319 260 L HA 0.171 4.509 4.340 -0.002 0.000 0.280 260 L C -0.336 176.588 176.870 0.091 0.000 1.099 260 L CA -0.308 54.562 54.840 0.050 0.000 0.828 260 L CB 0.667 42.730 42.059 0.007 0.000 1.150 260 L HN -0.035 nan 8.230 nan 0.000 0.442 261 I N 4.521 125.124 120.570 0.054 0.000 2.389 261 I HA 0.269 4.437 4.170 -0.002 0.000 0.288 261 I C 0.080 176.254 176.117 0.095 0.000 0.999 261 I CA -0.616 60.775 61.300 0.151 0.000 1.129 261 I CB 1.708 39.897 38.000 0.316 0.000 1.288 261 I HN 0.138 nan 8.210 nan 0.000 0.444 262 V N 5.162 125.159 119.914 0.138 0.000 2.530 262 V HA 0.418 4.537 4.120 -0.002 0.000 0.282 262 V C 1.039 177.316 176.094 0.305 0.000 1.048 262 V CA -0.522 61.867 62.300 0.149 0.000 0.997 262 V CB 1.174 33.152 31.823 0.258 0.000 0.987 262 V HN 0.923 nan 8.190 nan 0.000 0.477 263 G N 3.813 112.716 108.800 0.171 0.000 2.355 263 G HA2 0.524 4.483 3.960 -0.002 0.000 0.276 263 G HA3 0.524 4.483 3.960 -0.002 0.000 0.276 263 G C -1.054 174.049 174.900 0.338 0.000 1.198 263 G CA -0.144 45.160 45.100 0.340 0.000 0.876 263 G HN 0.416 nan 8.290 nan 0.000 0.478 264 F N 3.856 123.963 119.950 0.261 0.000 2.449 264 F HA 0.438 4.964 4.527 -0.002 0.000 0.342 264 F C -1.983 173.958 175.800 0.234 0.000 1.127 264 F CA -2.514 55.514 58.000 0.046 0.000 0.975 264 F CB 3.148 41.910 39.000 -0.397 0.000 1.146 264 F HN 0.245 nan 8.300 nan 0.000 0.444 265 P HA 0.226 nan 4.420 nan 0.000 0.301 265 P C -0.047 177.431 177.300 0.298 0.000 1.338 265 P CA -0.607 62.577 63.100 0.140 0.000 0.834 265 P CB 1.359 32.857 31.700 -0.338 0.000 0.967 266 T N 0.613 115.380 114.554 0.355 0.000 3.284 266 T HA 0.363 4.712 4.350 -0.002 0.000 0.249 266 T C 0.091 174.976 174.700 0.308 0.000 0.944 266 T CA -0.288 61.968 62.100 0.260 0.000 0.919 266 T CB -1.334 67.670 68.868 0.227 0.000 1.089 266 T HN 0.505 nan 8.240 nan 0.000 0.576 267 Y N -2.541 117.868 120.300 0.182 0.000 2.670 267 Y HA 0.803 5.352 4.550 -0.002 0.000 0.334 267 Y C -0.317 175.695 175.900 0.187 0.000 1.185 267 Y CA -1.817 56.367 58.100 0.140 0.000 1.053 267 Y CB 0.816 39.309 38.460 0.055 0.000 1.298 267 Y HN 0.166 nan 8.280 nan 0.000 0.459 268 G N -0.141 108.776 108.800 0.195 0.000 2.658 268 G HA2 0.485 4.444 3.960 -0.002 0.000 0.292 268 G HA3 0.485 4.444 3.960 -0.002 0.000 0.292 268 G C -2.049 172.902 174.900 0.084 0.000 1.320 268 G CA -1.040 44.153 45.100 0.156 0.000 0.933 268 G HN 0.769 nan 8.290 nan 0.000 0.476 269 H N 0.591 119.776 119.070 0.192 0.000 2.473 269 H HA 0.291 4.846 4.556 -0.002 0.000 0.327 269 H C -0.191 175.102 175.328 -0.057 0.000 1.105 269 H CA -0.304 55.754 56.048 0.016 0.000 1.280 269 H CB 1.928 31.661 29.762 -0.050 0.000 1.450 269 H HN 0.639 nan 8.280 nan 0.000 0.492 270 N N 1.756 120.291 118.700 -0.275 0.000 2.471 270 N HA 0.418 5.157 4.740 -0.002 0.000 0.288 270 N C -1.322 173.928 175.510 -0.434 0.000 1.220 270 N CA -0.512 52.367 53.050 -0.285 0.000 0.893 270 N CB 1.248 39.209 38.487 -0.877 0.000 1.256 270 N HN 0.190 nan 8.380 nan 0.000 0.534 271 F N -1.059 118.845 119.950 -0.076 0.000 2.613 271 F HA 0.481 5.007 4.527 -0.002 0.000 0.310 271 F C -0.564 175.219 175.800 -0.029 0.000 1.085 271 F CA -1.038 56.933 58.000 -0.050 0.000 0.945 271 F CB 1.485 40.467 39.000 -0.030 0.000 1.298 271 F HN 0.208 nan 8.300 nan 0.000 0.455 272 I N 3.668 124.317 120.570 0.132 0.000 2.304 272 I HA 0.265 4.434 4.170 -0.002 0.000 0.291 272 I C -0.163 175.997 176.117 0.072 0.000 1.018 272 I CA -0.536 60.820 61.300 0.094 0.000 1.260 272 I CB 0.762 38.785 38.000 0.038 0.000 1.390 272 I HN 0.409 nan 8.210 nan 0.000 0.475 273 L N 5.488 126.760 121.223 0.080 0.000 2.410 273 L HA 0.126 4.465 4.340 -0.002 0.000 0.273 273 L C 1.622 178.484 176.870 -0.013 0.000 1.152 273 L CA 0.023 54.863 54.840 0.000 0.000 0.855 273 L CB 0.621 42.700 42.059 0.033 0.000 1.129 273 L HN 0.617 nan 8.230 nan 0.000 0.463 274 S N 1.539 117.204 115.700 -0.059 0.000 2.402 274 S HA -0.094 4.375 4.470 -0.002 0.000 0.229 274 S C 0.680 175.263 174.600 -0.029 0.000 1.021 274 S CA 1.058 59.228 58.200 -0.051 0.000 0.974 274 S CB -0.240 62.910 63.200 -0.083 0.000 0.800 274 S HN 0.691 nan 8.310 nan 0.000 0.484 275 N N 0.150 118.832 118.700 -0.031 0.000 2.533 275 N HA 0.278 5.017 4.740 -0.002 0.000 0.289 275 N C -2.586 172.924 175.510 0.001 0.000 1.103 275 N CA -1.998 51.044 53.050 -0.012 0.000 0.877 275 N CB 1.701 40.175 38.487 -0.022 0.000 1.419 275 N HN -0.192 nan 8.380 nan 0.000 0.517 276 P HA -0.142 nan 4.420 nan 0.000 0.222 276 P C 0.943 178.274 177.300 0.051 0.000 1.142 276 P CA 1.080 64.224 63.100 0.073 0.000 0.788 276 P CB 0.242 32.003 31.700 0.102 0.000 0.767 277 S N -2.107 113.608 115.700 0.024 0.000 2.436 277 S HA -0.030 4.438 4.470 -0.002 0.000 0.228 277 S C 1.138 175.723 174.600 -0.026 0.000 1.014 277 S CA 0.101 58.309 58.200 0.014 0.000 0.950 277 S CB -0.874 62.336 63.200 0.017 0.000 0.784 277 S HN 0.013 nan 8.310 nan 0.000 0.504 278 N N 2.216 120.883 118.700 -0.055 0.000 2.439 278 N HA 0.276 5.015 4.740 -0.002 0.000 0.249 278 N C 0.180 175.590 175.510 -0.167 0.000 1.003 278 N CA 0.401 53.392 53.050 -0.099 0.000 0.942 278 N CB 1.423 39.850 38.487 -0.099 0.000 1.115 278 N HN 0.466 nan 8.380 nan 0.000 0.505 279 T N -0.702 113.734 114.554 -0.197 0.000 3.058 279 T HA 0.330 4.679 4.350 -0.002 0.000 0.278 279 T C 0.896 175.523 174.700 -0.121 0.000 0.974 279 T CA -0.311 61.634 62.100 -0.259 0.000 0.893 279 T CB -0.011 68.423 68.868 -0.723 0.000 1.138 279 T HN 0.263 nan 8.240 nan 0.000 0.529 280 G N 1.699 110.395 108.800 -0.175 0.000 2.535 280 G HA2 0.546 4.504 3.960 -0.002 0.000 0.282 280 G HA3 0.546 4.504 3.960 -0.002 0.000 0.282 280 G C -0.125 174.502 174.900 -0.456 0.000 1.350 280 G CA -0.882 44.108 45.100 -0.183 0.000 1.039 280 G HN 0.336 nan 8.290 nan 0.000 0.509 281 I N 0.973 121.250 120.570 -0.489 0.000 2.556 281 I HA 0.280 4.448 4.170 -0.002 0.000 0.284 281 I C 1.506 177.210 176.117 -0.687 0.000 1.114 281 I CA 1.566 62.429 61.300 -0.729 0.000 1.418 281 I CB 0.128 37.547 38.000 -0.969 0.000 1.394 281 I HN 1.003 nan 8.210 nan 0.000 0.552 282 G N 4.771 113.144 108.800 -0.712 0.000 2.141 282 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.242 282 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.242 282 G C 0.464 175.146 174.900 -0.364 0.000 0.982 282 G CA 0.048 44.820 45.100 -0.547 0.000 0.662 282 G HN 1.009 nan 8.290 nan 0.000 0.527 283 A N 0.572 123.123 122.820 -0.448 0.000 2.440 283 A HA 0.671 4.990 4.320 -0.002 0.000 0.251 283 A C -1.564 175.895 177.584 -0.208 0.000 1.089 283 A CA -0.827 51.018 52.037 -0.319 0.000 0.779 283 A CB 0.322 19.054 19.000 -0.447 0.000 1.022 283 A HN 0.165 nan 8.150 nan 0.000 0.492 284 P HA 0.215 nan 4.420 nan 0.000 0.268 284 P C -0.044 177.102 177.300 -0.256 0.000 1.204 284 P CA 0.381 63.360 63.100 -0.202 0.000 0.768 284 P CB 0.776 32.393 31.700 -0.138 0.000 0.842 285 T N -1.818 112.556 114.554 -0.301 0.000 2.916 285 T HA 0.522 4.871 4.350 -0.002 0.000 0.292 285 T C 0.595 175.204 174.700 -0.151 0.000 1.055 285 T CA -0.530 61.467 62.100 -0.172 0.000 1.009 285 T CB 1.461 70.291 68.868 -0.064 0.000 1.118 285 T HN 0.253 nan 8.240 nan 0.000 0.497 286 S N -0.827 114.825 115.700 -0.080 0.000 2.603 286 S HA 0.654 5.123 4.470 -0.002 0.000 0.232 286 S C 0.889 175.459 174.600 -0.051 0.000 1.016 286 S CA 0.019 58.176 58.200 -0.072 0.000 0.976 286 S CB 0.010 63.181 63.200 -0.049 0.000 0.921 286 S HN 1.691 nan 8.310 nan 0.000 0.516 287 G N 0.479 109.253 108.800 -0.044 0.000 2.324 287 G HA2 0.494 4.453 3.960 -0.002 0.000 0.293 287 G HA3 0.494 4.453 3.960 -0.002 0.000 0.293 287 G C -1.080 173.774 174.900 -0.077 0.000 1.297 287 G CA -0.460 44.611 45.100 -0.048 0.000 0.853 287 G HN 0.736 nan 8.290 nan 0.000 0.535 288 A N -0.597 122.162 122.820 -0.102 0.000 2.407 288 A HA 0.713 5.031 4.320 -0.002 0.000 0.248 288 A C 1.209 178.702 177.584 -0.152 0.000 1.082 288 A CA 0.945 52.878 52.037 -0.173 0.000 0.785 288 A CB 0.168 19.092 19.000 -0.127 0.000 1.020 288 A HN 2.168 nan 8.150 nan 0.000 0.489 289 G N 0.987 109.646 108.800 -0.235 0.000 2.653 289 G HA2 0.507 4.465 3.960 -0.002 0.000 0.265 289 G HA3 0.507 4.465 3.960 -0.002 0.000 0.265 289 G C -2.448 172.310 174.900 -0.238 0.000 1.237 289 G CA -1.106 43.848 45.100 -0.243 0.000 0.946 289 G HN 0.629 nan 8.290 nan 0.000 0.522 290 P HA 0.329 nan 4.420 nan 0.000 0.275 290 P C -0.195 177.101 177.300 -0.007 0.000 1.228 290 P CA -0.132 62.953 63.100 -0.025 0.000 0.786 290 P CB 1.082 32.856 31.700 0.124 0.000 0.927 291 A N 2.991 125.847 122.820 0.060 0.000 2.462 291 A HA 0.498 4.816 4.320 -0.002 0.000 0.243 291 A C 1.027 178.780 177.584 0.282 0.000 1.076 291 A CA 0.196 52.307 52.037 0.123 0.000 0.773 291 A CB -0.544 18.500 19.000 0.074 0.000 1.010 291 A HN 0.632 nan 8.150 nan 0.000 0.493 292 G N 0.843 109.860 108.800 0.362 0.000 2.572 292 G HA2 0.455 4.414 3.960 -0.002 0.000 0.261 292 G HA3 0.455 4.414 3.960 -0.002 0.000 0.261 292 G C -1.422 173.512 174.900 0.056 0.000 1.197 292 G CA -0.818 44.406 45.100 0.206 0.000 0.870 292 G HN 0.516 nan 8.290 nan 0.000 0.548 293 P HA 0.007 nan 4.420 nan 0.000 0.229 293 P C 0.330 177.455 177.300 -0.292 0.000 1.160 293 P CA 1.059 64.011 63.100 -0.246 0.000 0.777 293 P CB 0.164 31.603 31.700 -0.435 0.000 0.814 294 Y N -0.142 120.232 120.300 0.124 0.000 2.382 294 Y HA 0.333 4.881 4.550 -0.002 0.000 0.292 294 Y C 2.757 178.763 175.900 0.177 0.000 1.151 294 Y CA 0.629 58.839 58.100 0.183 0.000 1.198 294 Y CB -0.920 37.720 38.460 0.299 0.000 1.195 294 Y HN -0.169 nan 8.280 nan 0.000 0.530 295 A N 0.218 123.201 122.820 0.272 0.000 2.072 295 A HA 0.011 4.330 4.320 -0.002 0.000 0.216 295 A C 0.976 178.661 177.584 0.169 0.000 1.156 295 A CA 0.548 52.704 52.037 0.198 0.000 0.701 295 A CB -0.433 18.625 19.000 0.098 0.000 0.816 295 A HN 0.381 nan 8.150 nan 0.000 0.458 296 K N -0.045 120.439 120.400 0.141 0.000 3.071 296 K HA -0.168 4.151 4.320 -0.002 0.000 0.265 296 K C -1.062 175.589 176.600 0.086 0.000 1.060 296 K CA 1.159 57.511 56.287 0.108 0.000 0.767 296 K CB -1.675 30.891 32.500 0.110 0.000 1.241 296 K HN 0.774 nan 8.250 nan 0.000 0.486 297 E N 1.084 121.332 120.200 0.079 0.000 2.129 297 E HA 0.181 4.529 4.350 -0.002 0.000 0.268 297 E C -0.406 176.197 176.600 0.004 0.000 0.900 297 E CA -0.453 55.969 56.400 0.036 0.000 0.755 297 E CB 1.734 31.446 29.700 0.020 0.000 1.117 297 E HN 0.150 nan 8.360 nan 0.000 0.410 298 S N 2.254 117.951 115.700 -0.005 0.000 2.544 298 S HA 0.194 4.663 4.470 -0.002 0.000 0.290 298 S C 1.287 175.846 174.600 -0.068 0.000 1.276 298 S CA 1.104 59.285 58.200 -0.032 0.000 1.075 298 S CB 0.019 63.211 63.200 -0.014 0.000 0.849 298 S HN 0.862 nan 8.310 nan 0.000 0.494 299 G N 3.879 112.590 108.800 -0.149 0.000 2.155 299 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.257 299 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.257 299 G C 0.030 174.789 174.900 -0.235 0.000 0.983 299 G CA 0.388 45.363 45.100 -0.209 0.000 0.676 299 G HN 0.707 nan 8.290 nan 0.000 0.528 300 I N -0.803 119.622 120.570 -0.242 0.000 2.569 300 I HA 0.461 4.630 4.170 -0.002 0.000 0.290 300 I C -0.849 175.222 176.117 -0.077 0.000 1.088 300 I CA -0.930 60.258 61.300 -0.187 0.000 1.047 300 I CB 1.648 39.566 38.000 -0.137 0.000 1.237 300 I HN 0.006 nan 8.210 nan 0.000 0.421 301 W N 3.924 125.180 121.300 -0.075 0.000 2.587 301 W HA 0.649 5.308 4.660 -0.002 0.000 0.324 301 W C 0.314 176.766 176.519 -0.111 0.000 1.040 301 W CA -1.185 56.083 57.345 -0.130 0.000 1.222 301 W CB 1.887 31.233 29.460 -0.190 0.000 1.381 301 W HN 0.528 nan 8.180 nan 0.000 0.483 302 A N 2.592 125.395 122.820 -0.028 0.000 2.492 302 A HA -0.046 4.273 4.320 -0.002 0.000 0.236 302 A C 0.866 178.326 177.584 -0.207 0.000 1.078 302 A CA 0.166 52.074 52.037 -0.215 0.000 0.773 302 A CB 0.117 18.658 19.000 -0.766 0.000 1.023 302 A HN 0.720 nan 8.150 nan 0.000 0.504 303 Y N 1.637 121.845 120.300 -0.153 0.000 2.151 303 Y HA -0.360 4.189 4.550 -0.002 0.000 0.284 303 Y C 2.035 177.846 175.900 -0.149 0.000 1.166 303 Y CA 2.878 60.928 58.100 -0.084 0.000 1.163 303 Y CB -0.779 37.686 38.460 0.008 0.000 0.974 303 Y HN 0.818 nan 8.280 nan 0.000 0.511 304 Y N -1.176 118.954 120.300 -0.285 0.000 2.293 304 Y HA -0.033 4.516 4.550 -0.002 0.000 0.291 304 Y C 1.934 177.507 175.900 -0.546 0.000 1.137 304 Y CA 1.210 58.992 58.100 -0.530 0.000 1.202 304 Y CB -1.049 36.940 38.460 -0.784 0.000 0.990 304 Y HN 0.139 nan 8.280 nan 0.000 0.537 305 E N 0.964 120.749 120.200 -0.691 0.000 2.150 305 E HA -0.096 4.252 4.350 -0.002 0.000 0.193 305 E C 2.011 178.285 176.600 -0.543 0.000 0.985 305 E CA 1.333 57.418 56.400 -0.526 0.000 0.814 305 E CB -0.180 29.180 29.700 -0.567 0.000 0.752 305 E HN 0.595 nan 8.360 nan 0.000 0.466 306 I N 0.579 120.883 120.570 -0.442 0.000 2.315 306 I HA -0.284 3.884 4.170 -0.002 0.000 0.248 306 I C 2.267 178.202 176.117 -0.302 0.000 1.117 306 I CA 0.521 61.604 61.300 -0.363 0.000 1.404 306 I CB -0.189 37.548 38.000 -0.439 0.000 1.071 306 I HN 0.232 nan 8.210 nan 0.000 0.419 307 c N 0.321 118.696 118.600 -0.376 0.000 2.429 307 c HA -0.162 4.406 4.570 -0.002 0.000 0.277 307 c C 3.003 177.028 174.090 -0.109 0.000 1.262 307 c CA 1.528 57.709 56.329 -0.248 0.000 1.733 307 c CB -1.224 41.138 42.510 -0.247 0.000 2.010 307 c HN 0.506 nan 8.230 nan 0.000 0.483 308 T N 0.958 115.481 114.554 -0.052 0.000 2.746 308 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 308 T C 1.512 176.173 174.700 -0.066 0.000 1.039 308 T CA 1.582 63.674 62.100 -0.013 0.000 1.142 308 T CB -0.465 68.441 68.868 0.062 0.000 0.866 308 T HN 0.493 nan 8.240 nan 0.000 0.444 309 F N 1.929 121.679 119.950 -0.333 0.000 2.120 309 F HA -0.075 4.451 4.527 -0.002 0.000 0.300 309 F C 1.874 177.567 175.800 -0.177 0.000 1.095 309 F CA 1.077 58.887 58.000 -0.317 0.000 1.249 309 F CB -0.603 38.127 39.000 -0.450 0.000 0.995 309 F HN 0.082 nan 8.300 nan 0.000 0.480 310 L N -0.314 120.789 121.223 -0.201 0.000 2.109 310 L HA -0.188 4.151 4.340 -0.002 0.000 0.207 310 L C 2.440 179.193 176.870 -0.196 0.000 1.086 310 L CA 1.324 56.017 54.840 -0.244 0.000 0.760 310 L CB -0.757 41.219 42.059 -0.137 0.000 0.910 310 L HN 0.009 nan 8.230 nan 0.000 0.437 311 K N 0.191 120.508 120.400 -0.138 0.000 2.103 311 K HA -0.131 4.187 4.320 -0.002 0.000 0.207 311 K C 1.196 177.727 176.600 -0.115 0.000 1.048 311 K CA 1.242 57.465 56.287 -0.107 0.000 0.930 311 K CB -0.107 32.347 32.500 -0.078 0.000 0.716 311 K HN 0.253 nan 8.250 nan 0.000 0.444 312 N N -0.637 117.983 118.700 -0.132 0.000 2.313 312 N HA 0.051 4.790 4.740 -0.002 0.000 0.207 312 N C 0.443 175.859 175.510 -0.156 0.000 1.141 312 N CA 0.787 53.768 53.050 -0.114 0.000 0.830 312 N CB 1.349 39.796 38.487 -0.067 0.000 1.008 312 N HN 0.399 nan 8.380 nan 0.000 0.481 313 G N -0.796 107.877 108.800 -0.212 0.000 2.192 313 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.193 313 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.193 313 G C 0.277 174.992 174.900 -0.309 0.000 0.999 313 G CA -0.114 44.861 45.100 -0.209 0.000 0.659 313 G HN 0.541 nan 8.290 nan 0.000 0.503 314 A N 0.426 122.935 122.820 -0.518 0.000 2.466 314 A HA 0.588 4.906 4.320 -0.002 0.000 0.238 314 A C 0.822 178.114 177.584 -0.487 0.000 1.074 314 A CA 1.368 52.985 52.037 -0.701 0.000 0.774 314 A CB 0.193 18.321 19.000 -1.454 0.000 1.015 314 A HN 0.788 nan 8.150 nan 0.000 0.498 315 T N 3.017 117.232 114.554 -0.566 0.000 2.832 315 T HA 0.266 4.615 4.350 -0.002 0.000 0.296 315 T C 0.080 174.502 174.700 -0.463 0.000 0.968 315 T CA -0.009 61.750 62.100 -0.567 0.000 1.107 315 T CB 0.504 68.818 68.868 -0.923 0.000 0.916 315 T HN 0.614 nan 8.240 nan 0.000 0.517 316 Q N 1.809 121.449 119.800 -0.267 0.000 2.295 316 Q HA 0.476 4.815 4.340 -0.002 0.000 0.259 316 Q C 0.368 176.248 176.000 -0.200 0.000 0.976 316 Q CA -0.457 55.249 55.803 -0.161 0.000 0.923 316 Q CB 1.393 30.088 28.738 -0.073 0.000 1.185 316 Q HN 0.822 nan 8.270 nan 0.000 0.410 317 G N 2.013 110.591 108.800 -0.371 0.000 2.454 317 G HA2 0.484 4.443 3.960 -0.002 0.000 0.329 317 G HA3 0.484 4.443 3.960 -0.002 0.000 0.329 317 G C -1.877 172.796 174.900 -0.378 0.000 1.177 317 G CA -0.493 44.179 45.100 -0.713 0.000 0.951 317 G HN 0.635 nan 8.290 nan 0.000 0.485 318 W N 2.412 123.526 121.300 -0.310 0.000 2.715 318 W HA 0.340 4.999 4.660 -0.002 0.000 0.331 318 W C -1.477 175.181 176.519 0.232 0.000 1.031 318 W CA -0.697 56.634 57.345 -0.023 0.000 1.237 318 W CB 2.209 31.669 29.460 -0.000 0.000 1.378 318 W HN 0.471 nan 8.180 nan 0.000 0.454 319 D N 4.448 124.725 120.400 -0.205 0.000 2.494 319 D HA 0.309 4.947 4.640 -0.002 0.000 0.217 319 D C 1.052 177.081 176.300 -0.453 0.000 1.153 319 D CA 0.296 54.236 54.000 -0.099 0.000 0.954 319 D CB 1.116 41.904 40.800 -0.021 0.000 1.034 319 D HN 0.391 nan 8.370 nan 0.000 0.518 320 A N 5.598 128.300 122.820 -0.195 0.000 1.902 320 A HA -0.038 4.281 4.320 -0.002 0.000 0.217 320 A C -0.372 177.220 177.584 0.014 0.000 1.181 320 A CA 0.737 52.751 52.037 -0.039 0.000 0.623 320 A CB -1.048 18.106 19.000 0.256 0.000 0.818 320 A HN 0.514 nan 8.150 nan 0.000 0.443 321 P HA -0.132 nan 4.420 nan 0.000 0.222 321 P C 0.862 178.222 177.300 0.099 0.000 1.147 321 P CA 1.139 64.243 63.100 0.007 0.000 0.790 321 P CB -0.077 31.549 31.700 -0.122 0.000 0.780 322 Q N -0.892 118.933 119.800 0.041 0.000 2.319 322 Q HA 0.054 4.393 4.340 -0.002 0.000 0.209 322 Q C -0.147 175.783 176.000 -0.118 0.000 0.884 322 Q CA -0.088 55.731 55.803 0.027 0.000 0.938 322 Q CB 0.292 29.043 28.738 0.021 0.000 1.098 322 Q HN 0.133 nan 8.270 nan 0.000 0.517 323 E N -0.223 119.849 120.200 -0.212 0.000 2.513 323 E HA -0.145 4.204 4.350 -0.002 0.000 0.257 323 E C -0.609 175.681 176.600 -0.516 0.000 1.098 323 E CA 0.931 57.191 56.400 -0.234 0.000 0.752 323 E CB -2.419 27.329 29.700 0.081 0.000 1.324 323 E HN 0.290 nan 8.360 nan 0.000 0.403 324 V N -3.593 115.776 119.914 -0.909 0.000 2.925 324 V HA 0.784 4.903 4.120 -0.002 0.000 0.311 324 V C -2.538 173.095 176.094 -0.767 0.000 1.104 324 V CA -2.291 59.628 62.300 -0.635 0.000 0.954 324 V CB 2.685 34.350 31.823 -0.264 0.000 1.022 324 V HN -0.170 nan 8.190 nan 0.000 0.427 325 P HA 0.519 nan 4.420 nan 0.000 0.278 325 P C -1.725 175.423 177.300 -0.254 0.000 1.266 325 P CA -0.105 62.871 63.100 -0.207 0.000 0.807 325 P CB 1.080 32.608 31.700 -0.286 0.000 1.094 326 Y N -2.236 117.980 120.300 -0.139 0.000 2.625 326 Y HA 0.833 5.382 4.550 -0.002 0.000 0.338 326 Y C -1.859 174.103 175.900 0.104 0.000 1.123 326 Y CA -1.549 56.479 58.100 -0.120 0.000 1.046 326 Y CB 0.749 38.914 38.460 -0.492 0.000 1.299 326 Y HN 0.651 nan 8.280 nan 0.000 0.464 327 A N 1.675 124.599 122.820 0.173 0.000 2.539 327 A HA 0.858 5.177 4.320 -0.002 0.000 0.296 327 A C -2.127 175.654 177.584 0.327 0.000 1.073 327 A CA -0.715 51.437 52.037 0.191 0.000 0.700 327 A CB 1.472 20.669 19.000 0.330 0.000 1.296 327 A HN 1.442 nan 8.150 nan 0.000 0.405 328 Y N -1.304 119.132 120.300 0.226 0.000 2.581 328 Y HA 0.812 5.361 4.550 -0.001 0.000 0.337 328 Y C -0.975 175.073 175.900 0.247 0.000 1.108 328 Y CA -0.806 57.510 58.100 0.360 0.000 1.033 328 Y CB 1.416 40.089 38.460 0.355 0.000 1.318 328 Y HN 0.769 nan 8.280 nan 0.000 0.459 329 Q N 2.279 122.387 119.800 0.512 0.000 2.313 329 Q HA 0.497 4.836 4.340 -0.002 0.000 0.255 329 Q C 0.275 176.487 176.000 0.355 0.000 0.944 329 Q CA 0.171 56.135 55.803 0.268 0.000 0.881 329 Q CB 1.870 30.639 28.738 0.053 0.000 1.375 329 Q HN 1.529 nan 8.270 nan 0.000 0.422 330 G N 3.811 112.779 108.800 0.279 0.000 2.629 330 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.313 330 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.313 330 G C 0.237 175.289 174.900 0.254 0.000 1.217 330 G CA 0.670 45.908 45.100 0.231 0.000 0.994 330 G HN 0.924 nan 8.290 nan 0.000 0.549 331 N N 0.697 119.527 118.700 0.217 0.000 2.295 331 N HA 0.316 5.055 4.740 -0.002 0.000 0.221 331 N C -0.004 175.650 175.510 0.240 0.000 1.129 331 N CA 0.692 53.858 53.050 0.193 0.000 0.836 331 N CB 0.508 39.070 38.487 0.125 0.000 1.040 331 N HN 0.661 nan 8.380 nan 0.000 0.494 332 V N 0.664 120.783 119.914 0.343 0.000 2.495 332 V HA 0.499 4.618 4.120 -0.002 0.000 0.298 332 V C -1.242 175.172 176.094 0.533 0.000 1.031 332 V CA -0.877 61.639 62.300 0.360 0.000 0.871 332 V CB 1.636 33.662 31.823 0.339 0.000 0.988 332 V HN 0.339 nan 8.190 nan 0.000 0.432 333 W N 4.206 125.643 121.300 0.227 0.000 2.998 333 W HA 0.755 5.415 4.660 -0.001 0.000 0.335 333 W C -1.705 174.967 176.519 0.255 0.000 1.110 333 W CA -0.706 56.820 57.345 0.302 0.000 1.230 333 W CB 1.913 31.453 29.460 0.133 0.000 1.405 333 W HN 0.475 nan 8.180 nan 0.000 0.493 334 V N 5.617 125.567 119.914 0.060 0.000 2.709 334 V HA 0.887 5.005 4.120 -0.002 0.000 0.308 334 V C -0.528 175.538 176.094 -0.047 0.000 1.062 334 V CA -0.491 61.884 62.300 0.125 0.000 0.901 334 V CB 1.714 33.552 31.823 0.024 0.000 1.003 334 V HN 0.726 nan 8.190 nan 0.000 0.425 335 G N 5.554 114.545 108.800 0.319 0.000 2.417 335 G HA2 0.692 4.651 3.960 -0.002 0.000 0.320 335 G HA3 0.692 4.651 3.960 -0.002 0.000 0.320 335 G C -1.298 173.863 174.900 0.436 0.000 1.204 335 G CA -0.191 45.101 45.100 0.319 0.000 0.923 335 G HN 1.225 nan 8.290 nan 0.000 0.466 336 Y N -0.277 120.109 120.300 0.144 0.000 2.967 336 Y HA 0.780 5.329 4.550 -0.002 0.000 0.311 336 Y C -1.519 174.467 175.900 0.144 0.000 1.555 336 Y CA -1.802 56.382 58.100 0.140 0.000 1.084 336 Y CB 0.720 39.290 38.460 0.184 0.000 1.508 336 Y HN 0.391 nan 8.280 nan 0.000 0.457 337 D N 0.569 121.082 120.400 0.189 0.000 2.619 337 D HA 0.449 5.088 4.640 -0.002 0.000 0.241 337 D C -1.149 175.193 176.300 0.069 0.000 1.087 337 D CA -0.526 53.533 54.000 0.099 0.000 0.851 337 D CB 1.423 42.424 40.800 0.335 0.000 1.474 337 D HN 0.714 nan 8.370 nan 0.000 0.478 338 N N -0.078 118.634 118.700 0.021 0.000 3.091 338 N HA 0.264 5.003 4.740 -0.002 0.000 0.329 338 N C 0.443 175.897 175.510 -0.093 0.000 1.430 338 N CA -0.769 52.276 53.050 -0.009 0.000 0.755 338 N CB 0.036 38.676 38.487 0.255 0.000 1.626 338 N HN 0.140 nan 8.380 nan 0.000 0.614 339 V N 0.145 120.030 119.914 -0.048 0.000 2.287 339 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 339 V C 2.538 178.711 176.094 0.133 0.000 1.053 339 V CA 2.206 64.512 62.300 0.010 0.000 1.027 339 V CB -0.838 31.006 31.823 0.035 0.000 0.646 339 V HN 0.781 nan 8.190 nan 0.000 0.447 340 K N 0.628 121.101 120.400 0.122 0.000 2.032 340 K HA -0.222 4.097 4.320 -0.002 0.000 0.209 340 K C 2.440 179.213 176.600 0.287 0.000 1.048 340 K CA 2.037 58.403 56.287 0.132 0.000 0.927 340 K CB -0.271 32.203 32.500 -0.043 0.000 0.712 340 K HN 0.633 nan 8.250 nan 0.000 0.441 341 S N -0.163 115.775 115.700 0.397 0.000 2.383 341 S HA -0.125 4.344 4.470 -0.002 0.000 0.227 341 S C 1.940 176.790 174.600 0.416 0.000 1.026 341 S CA 0.739 59.188 58.200 0.415 0.000 0.981 341 S CB -0.603 62.788 63.200 0.319 0.000 0.818 341 S HN 0.231 nan 8.310 nan 0.000 0.472 342 F N 2.645 122.723 119.950 0.213 0.000 2.102 342 F HA 0.006 4.531 4.527 -0.002 0.000 0.298 342 F C 2.385 178.364 175.800 0.299 0.000 1.105 342 F CA 1.116 59.313 58.000 0.327 0.000 1.239 342 F CB -1.067 38.069 39.000 0.225 0.000 0.991 342 F HN 0.267 nan 8.300 nan 0.000 0.474 343 D N -0.062 120.562 120.400 0.373 0.000 2.117 343 D HA -0.161 4.478 4.640 -0.002 0.000 0.198 343 D C 2.330 178.770 176.300 0.233 0.000 0.982 343 D CA 1.213 55.359 54.000 0.244 0.000 0.828 343 D CB -0.185 40.722 40.800 0.178 0.000 0.967 343 D HN 0.245 nan 8.370 nan 0.000 0.464 344 I N 0.250 120.969 120.570 0.248 0.000 2.127 344 I HA -0.294 3.875 4.170 -0.002 0.000 0.241 344 I C 2.343 178.614 176.117 0.256 0.000 1.075 344 I CA 1.282 62.725 61.300 0.238 0.000 1.334 344 I CB -0.216 37.932 38.000 0.247 0.000 1.040 344 I HN 0.007 nan 8.210 nan 0.000 0.405 345 K N 0.674 121.217 120.400 0.238 0.000 2.097 345 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 345 K C 2.234 179.117 176.600 0.473 0.000 1.049 345 K CA 1.478 57.917 56.287 0.254 0.000 0.933 345 K CB -0.277 32.232 32.500 0.016 0.000 0.717 345 K HN 0.344 nan 8.250 nan 0.000 0.442 346 A N 1.298 124.356 122.820 0.397 0.000 1.902 346 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 346 A C 2.068 179.747 177.584 0.158 0.000 1.181 346 A CA 1.249 53.423 52.037 0.227 0.000 0.623 346 A CB -0.311 18.733 19.000 0.073 0.000 0.818 346 A HN 0.183 nan 8.150 nan 0.000 0.443 347 Q N -1.531 118.382 119.800 0.189 0.000 2.084 347 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 347 Q C 1.858 177.998 176.000 0.234 0.000 0.978 347 Q CA 1.634 57.535 55.803 0.164 0.000 0.844 347 Q CB -0.626 28.210 28.738 0.163 0.000 0.898 347 Q HN 0.925 nan 8.270 nan 0.000 0.426 348 W N 1.820 123.204 121.300 0.139 0.000 2.355 348 W HA -0.156 4.503 4.660 -0.002 0.000 0.309 348 W C 2.006 178.651 176.519 0.212 0.000 1.206 348 W CA 1.427 58.880 57.345 0.180 0.000 1.284 348 W CB -0.416 29.136 29.460 0.154 0.000 1.145 348 W HN 0.177 nan 8.180 nan 0.000 0.502 349 L N 1.314 122.717 121.223 0.301 0.000 2.017 349 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 349 L C 2.359 179.209 176.870 -0.034 0.000 1.073 349 L CA 2.075 57.016 54.840 0.169 0.000 0.745 349 L CB -0.695 41.585 42.059 0.367 0.000 0.894 349 L HN -0.034 nan 8.230 nan 0.000 0.432 350 K N -0.919 119.431 120.400 -0.083 0.000 2.026 350 K HA -0.269 4.050 4.320 -0.002 0.000 0.208 350 K C 2.111 178.707 176.600 -0.006 0.000 1.048 350 K CA 1.841 58.046 56.287 -0.138 0.000 0.929 350 K CB -0.409 31.964 32.500 -0.211 0.000 0.713 350 K HN 0.457 nan 8.250 nan 0.000 0.439 351 H N 1.181 120.184 119.070 -0.112 0.000 2.421 351 H HA 0.019 4.574 4.556 -0.002 0.000 0.298 351 H C 1.446 176.625 175.328 -0.248 0.000 1.087 351 H CA 1.359 57.333 56.048 -0.123 0.000 1.330 351 H CB 0.086 29.801 29.762 -0.079 0.000 1.388 351 H HN 0.149 nan 8.280 nan 0.000 0.526 352 N N 0.795 119.191 118.700 -0.508 0.000 2.461 352 N HA -0.050 4.689 4.740 -0.002 0.000 0.188 352 N C -0.221 174.790 175.510 -0.832 0.000 1.134 352 N CA 0.464 53.029 53.050 -0.809 0.000 0.878 352 N CB 0.248 38.003 38.487 -1.221 0.000 0.972 352 N HN 0.348 nan 8.380 nan 0.000 0.456 353 K N -0.012 120.122 120.400 -0.443 0.000 3.071 353 K HA -0.179 4.140 4.320 -0.002 0.000 0.265 353 K C -0.493 176.000 176.600 -0.178 0.000 1.060 353 K CA 0.374 56.536 56.287 -0.208 0.000 0.767 353 K CB -1.878 30.494 32.500 -0.214 0.000 1.241 353 K HN 0.173 nan 8.250 nan 0.000 0.486 354 F N -0.425 119.544 119.950 0.032 0.000 2.435 354 F HA 0.137 4.663 4.527 -0.002 0.000 0.316 354 F C 2.244 178.159 175.800 0.192 0.000 1.220 354 F CA 0.006 58.050 58.000 0.074 0.000 1.241 354 F CB 0.428 39.453 39.000 0.042 0.000 1.234 354 F HN 0.089 nan 8.300 nan 0.000 0.569 355 G N -0.250 108.794 108.800 0.406 0.000 2.484 355 G HA2 0.372 4.331 3.960 -0.002 0.000 0.218 355 G HA3 0.372 4.331 3.960 -0.002 0.000 0.218 355 G C 0.508 175.617 174.900 0.349 0.000 1.130 355 G CA 0.673 45.971 45.100 0.330 0.000 0.784 355 G HN 1.106 nan 8.290 nan 0.000 0.543 356 G N -1.528 107.469 108.800 0.329 0.000 2.334 356 G HA2 0.555 4.514 3.960 -0.002 0.000 0.249 356 G HA3 0.555 4.514 3.960 -0.002 0.000 0.249 356 G C -1.352 173.635 174.900 0.145 0.000 1.327 356 G CA -0.093 45.136 45.100 0.214 0.000 0.979 356 G HN 1.115 nan 8.290 nan 0.000 0.471 357 A N -0.678 122.161 122.820 0.033 0.000 2.401 357 A HA 0.952 5.271 4.320 -0.002 0.000 0.310 357 A C -0.247 177.363 177.584 0.043 0.000 1.075 357 A CA 0.263 52.311 52.037 0.019 0.000 0.746 357 A CB 1.537 20.274 19.000 -0.437 0.000 1.277 357 A HN 2.160 nan 8.150 nan 0.000 0.425 358 M N 0.634 120.352 119.600 0.198 0.000 2.662 358 M HA 0.842 5.320 4.480 -0.002 0.000 0.310 358 M C -1.435 175.080 176.300 0.358 0.000 1.204 358 M CA -0.687 54.749 55.300 0.227 0.000 0.891 358 M CB 1.672 34.433 32.600 0.268 0.000 1.732 358 M HN 0.231 nan 8.290 nan 0.000 0.467 359 V N 1.890 122.029 119.914 0.375 0.000 2.483 359 V HA 0.460 4.578 4.120 -0.002 0.000 0.297 359 V C -1.636 174.744 176.094 0.476 0.000 1.027 359 V CA -0.340 62.196 62.300 0.392 0.000 0.855 359 V CB 1.808 33.781 31.823 0.251 0.000 0.995 359 V HN 0.936 nan 8.190 nan 0.000 0.424 360 W N 5.839 127.256 121.300 0.196 0.000 2.296 360 W HA 0.789 5.448 4.660 -0.002 0.000 0.316 360 W C -0.486 176.095 176.519 0.102 0.000 1.022 360 W CA -0.447 56.916 57.345 0.029 0.000 1.324 360 W CB 1.643 30.939 29.460 -0.272 0.000 1.227 360 W HN 0.697 nan 8.180 nan 0.000 0.409 361 A N 5.378 128.070 122.820 -0.214 0.000 2.527 361 A HA 0.410 4.729 4.320 -0.002 0.000 0.293 361 A C 0.303 177.730 177.584 -0.261 0.000 1.117 361 A CA -0.694 51.041 52.037 -0.502 0.000 0.723 361 A CB 1.636 19.899 19.000 -1.228 0.000 1.313 361 A HN 0.704 nan 8.150 nan 0.000 0.411 362 I N -0.064 120.355 120.570 -0.251 0.000 2.335 362 I HA -0.267 3.902 4.170 -0.002 0.000 0.251 362 I C 1.659 177.518 176.117 -0.429 0.000 1.129 362 I CA 2.603 63.797 61.300 -0.176 0.000 1.402 362 I CB -0.049 37.893 38.000 -0.097 0.000 1.069 362 I HN 0.881 nan 8.210 nan 0.000 0.424 363 D N -0.198 119.695 120.400 -0.845 0.000 2.363 363 D HA -0.124 4.514 4.640 -0.002 0.000 0.226 363 D C 1.676 177.814 176.300 -0.271 0.000 1.020 363 D CA 0.677 54.003 54.000 -1.124 0.000 0.892 363 D CB -0.223 39.891 40.800 -1.144 0.000 0.900 363 D HN 0.393 nan 8.370 nan 0.000 0.531 364 L N -0.649 120.515 121.223 -0.099 0.000 2.590 364 L HA 0.197 4.536 4.340 -0.002 0.000 0.227 364 L C 0.870 177.903 176.870 0.272 0.000 1.099 364 L CA -0.313 54.594 54.840 0.113 0.000 0.872 364 L CB -0.019 42.058 42.059 0.030 0.000 1.088 364 L HN -0.011 nan 8.230 nan 0.000 0.479 365 D N 0.804 121.367 120.400 0.271 0.000 2.361 365 D HA -0.077 4.562 4.640 -0.002 0.000 0.239 365 D C -0.121 176.404 176.300 0.375 0.000 1.200 365 D CA 0.012 54.209 54.000 0.330 0.000 0.915 365 D CB 0.839 41.846 40.800 0.344 0.000 1.170 365 D HN -0.113 nan 8.370 nan 0.000 0.444 366 D N 1.402 121.975 120.400 0.289 0.000 2.541 366 D HA -0.023 4.616 4.640 -0.002 0.000 0.231 366 D C 0.945 177.090 176.300 -0.258 0.000 1.163 366 D CA -0.225 53.789 54.000 0.024 0.000 1.077 366 D CB -0.915 39.949 40.800 0.106 0.000 1.110 366 D HN 0.344 nan 8.370 nan 0.000 0.499 367 F N 0.321 120.010 119.950 -0.436 0.000 2.325 367 F HA -0.033 4.493 4.527 -0.002 0.000 0.299 367 F C 2.130 177.609 175.800 -0.535 0.000 1.090 367 F CA 1.002 58.448 58.000 -0.923 0.000 1.392 367 F CB -1.243 37.407 39.000 -0.583 0.000 1.053 367 F HN 0.176 nan 8.300 nan 0.000 0.521 368 T N -3.193 110.865 114.554 -0.828 0.000 2.985 368 T HA 0.314 4.663 4.350 -0.002 0.000 0.266 368 T C 1.937 176.475 174.700 -0.271 0.000 1.076 368 T CA 0.737 62.552 62.100 -0.475 0.000 1.135 368 T CB -0.656 67.892 68.868 -0.533 0.000 0.890 368 T HN 0.890 nan 8.240 nan 0.000 0.480 369 G N 1.029 109.683 108.800 -0.243 0.000 2.159 369 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.256 369 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.256 369 G C 0.980 175.816 174.900 -0.107 0.000 0.977 369 G CA 1.111 46.140 45.100 -0.118 0.000 0.652 369 G HN 1.090 nan 8.290 nan 0.000 0.531 370 T N -3.196 111.264 114.554 -0.157 0.000 3.060 370 T HA 0.457 4.806 4.350 -0.002 0.000 0.249 370 T C 1.734 176.238 174.700 -0.327 0.000 1.079 370 T CA 1.080 63.031 62.100 -0.249 0.000 1.013 370 T CB -0.138 68.516 68.868 -0.358 0.000 0.975 370 T HN 0.193 nan 8.240 nan 0.000 0.518 371 F N 0.445 120.266 119.950 -0.214 0.000 2.437 371 F HA 0.340 4.866 4.527 -0.002 0.000 0.288 371 F C 2.283 177.998 175.800 -0.143 0.000 1.085 371 F CA -0.321 57.577 58.000 -0.170 0.000 1.430 371 F CB 0.048 38.957 39.000 -0.152 0.000 1.120 371 F HN 0.261 nan 8.300 nan 0.000 0.556 372 c N -0.826 117.807 118.600 0.056 0.000 3.065 372 c HA 0.239 4.808 4.570 -0.002 0.000 0.285 372 c C 0.557 174.652 174.090 0.008 0.000 1.257 372 c CA -0.528 55.803 56.329 0.004 0.000 1.691 372 c CB -1.013 41.508 42.510 0.018 0.000 2.089 372 c HN 0.502 nan 8.230 nan 0.000 0.630 373 N N 1.400 120.096 118.700 -0.007 0.000 2.725 373 N HA -0.187 4.552 4.740 -0.002 0.000 0.249 373 N C 0.053 175.572 175.510 0.016 0.000 1.103 373 N CA 0.880 53.923 53.050 -0.012 0.000 0.707 373 N CB -1.331 37.140 38.487 -0.027 0.000 1.043 373 N HN 0.719 nan 8.380 nan 0.000 0.553 374 Q N -0.485 119.340 119.800 0.042 0.000 2.141 374 Q HA 0.425 4.764 4.340 -0.002 0.000 0.248 374 Q C 0.946 176.984 176.000 0.064 0.000 0.834 374 Q CA 0.238 56.079 55.803 0.064 0.000 1.096 374 Q CB 0.865 29.670 28.738 0.111 0.000 1.189 374 Q HN 0.485 nan 8.270 nan 0.000 0.471 375 G N 1.707 110.531 108.800 0.040 0.000 2.860 375 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.553 375 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.553 375 G C -0.774 174.153 174.900 0.046 0.000 1.439 375 G CA -0.885 44.241 45.100 0.043 0.000 0.879 375 G HN 0.216 nan 8.290 nan 0.000 0.545 376 K N -0.427 120.007 120.400 0.056 0.000 2.326 376 K HA 0.426 4.745 4.320 -0.002 0.000 0.275 376 K C 0.220 176.930 176.600 0.182 0.000 1.018 376 K CA -0.017 56.286 56.287 0.027 0.000 0.962 376 K CB 0.229 32.772 32.500 0.071 0.000 0.953 376 K HN 0.655 nan 8.250 nan 0.000 0.475 377 F N 1.096 121.131 119.950 0.142 0.000 2.773 377 F HA -0.178 4.348 4.527 -0.002 0.000 0.251 377 F C -1.377 174.477 175.800 0.091 0.000 1.020 377 F CA -0.302 57.782 58.000 0.140 0.000 0.924 377 F CB -1.263 37.819 39.000 0.137 0.000 0.919 377 F HN 0.608 nan 8.300 nan 0.000 0.846 378 P HA -0.189 nan 4.420 nan 0.000 0.216 378 P C 1.847 179.169 177.300 0.036 0.000 1.153 378 P CA 1.594 64.769 63.100 0.126 0.000 0.848 378 P CB 0.260 32.055 31.700 0.158 0.000 0.787 379 L N -1.047 120.126 121.223 -0.083 0.000 2.005 379 L HA -0.107 4.232 4.340 -0.002 0.000 0.207 379 L C 2.849 179.759 176.870 0.067 0.000 1.072 379 L CA 1.418 56.080 54.840 -0.296 0.000 0.744 379 L CB -0.885 40.723 42.059 -0.751 0.000 0.895 379 L HN -0.147 nan 8.230 nan 0.000 0.433 380 I N -0.664 120.007 120.570 0.169 0.000 2.315 380 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 380 I C 2.630 178.813 176.117 0.109 0.000 1.117 380 I CA 0.830 62.235 61.300 0.176 0.000 1.404 380 I CB -0.217 37.861 38.000 0.130 0.000 1.071 380 I HN 0.148 nan 8.210 nan 0.000 0.419 381 S N 0.333 116.110 115.700 0.129 0.000 2.383 381 S HA -0.199 4.270 4.470 -0.002 0.000 0.229 381 S C 2.064 176.713 174.600 0.082 0.000 1.030 381 S CA 2.036 60.294 58.200 0.097 0.000 1.002 381 S CB -0.461 62.815 63.200 0.126 0.000 0.829 381 S HN 0.488 nan 8.310 nan 0.000 0.467 382 T N 2.833 117.449 114.554 0.103 0.000 2.720 382 T HA -0.005 4.344 4.350 -0.002 0.000 0.268 382 T C 1.732 176.489 174.700 0.094 0.000 1.037 382 T CA 1.035 63.202 62.100 0.112 0.000 1.144 382 T CB -0.408 68.553 68.868 0.156 0.000 0.864 382 T HN 0.280 nan 8.240 nan 0.000 0.444 383 L N 0.713 121.988 121.223 0.086 0.000 2.056 383 L HA -0.048 4.291 4.340 -0.002 0.000 0.207 383 L C 2.745 179.587 176.870 -0.048 0.000 1.078 383 L CA 1.295 56.108 54.840 -0.045 0.000 0.749 383 L CB -0.538 41.415 42.059 -0.178 0.000 0.901 383 L HN 0.243 nan 8.230 nan 0.000 0.433 384 K N 0.907 121.297 120.400 -0.017 0.000 2.032 384 K HA -0.258 4.061 4.320 -0.002 0.000 0.209 384 K C 2.248 178.850 176.600 0.003 0.000 1.048 384 K CA 1.649 57.927 56.287 -0.015 0.000 0.927 384 K CB -0.018 32.475 32.500 -0.011 0.000 0.712 384 K HN 0.116 nan 8.250 nan 0.000 0.441 385 K N 0.027 120.438 120.400 0.018 0.000 2.001 385 K HA -0.100 4.219 4.320 -0.002 0.000 0.208 385 K C 2.082 178.696 176.600 0.024 0.000 1.048 385 K CA 1.202 57.506 56.287 0.027 0.000 0.932 385 K CB -0.218 32.305 32.500 0.038 0.000 0.715 385 K HN 0.256 nan 8.250 nan 0.000 0.437 386 A N 1.143 123.973 122.820 0.018 0.000 1.978 386 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 386 A C 1.934 179.501 177.584 -0.028 0.000 1.170 386 A CA 1.248 53.289 52.037 0.007 0.000 0.636 386 A CB -0.427 18.580 19.000 0.012 0.000 0.810 386 A HN 0.335 nan 8.150 nan 0.000 0.448 387 L N -1.125 120.073 121.223 -0.041 0.000 2.591 387 L HA 0.192 4.530 4.340 -0.002 0.000 0.228 387 L C 1.515 178.435 176.870 0.084 0.000 1.133 387 L CA 0.378 55.194 54.840 -0.040 0.000 0.880 387 L CB -0.327 41.697 42.059 -0.058 0.000 1.033 387 L HN 0.556 nan 8.230 nan 0.000 0.450 388 G N 1.331 110.165 108.800 0.058 0.000 2.273 388 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.280 388 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.280 388 G C 0.184 175.120 174.900 0.060 0.000 1.047 388 G CA -0.132 45.009 45.100 0.068 0.000 0.869 388 G HN 0.256 nan 8.290 nan 0.000 0.502 389 L N -0.692 120.556 121.223 0.041 0.000 2.456 389 L HA 0.514 4.853 4.340 -0.002 0.000 0.272 389 L C 0.643 177.523 176.870 0.015 0.000 1.189 389 L CA 0.304 55.160 54.840 0.025 0.000 0.846 389 L CB 1.145 43.207 42.059 0.005 0.000 1.111 389 L HN 0.450 nan 8.230 nan 0.000 0.475 390 Q N 1.948 121.754 119.800 0.011 0.000 2.352 390 Q HA 0.477 4.816 4.340 -0.002 0.000 0.270 390 Q C -1.578 174.423 176.000 0.001 0.000 1.006 390 Q CA -0.464 55.342 55.803 0.006 0.000 0.880 390 Q CB 2.480 31.225 28.738 0.011 0.000 1.392 390 Q HN 0.780 nan 8.270 nan 0.000 0.401 391 S N 0.747 116.444 115.700 -0.004 0.000 2.556 391 S HA 0.726 5.195 4.470 -0.002 0.000 0.271 391 S C 0.345 174.939 174.600 -0.009 0.000 1.135 391 S CA -0.058 58.138 58.200 -0.007 0.000 0.858 391 S CB 1.481 64.673 63.200 -0.013 0.000 1.114 391 S HN 0.780 nan 8.310 nan 0.000 0.468 392 A N 2.403 125.218 122.820 -0.009 0.000 1.883 392 A HA -0.003 4.316 4.320 -0.002 0.000 0.217 392 A C 2.234 179.810 177.584 -0.014 0.000 1.186 392 A CA 2.335 54.366 52.037 -0.010 0.000 0.624 392 A CB -1.672 17.322 19.000 -0.010 0.000 0.822 392 A HN 1.055 nan 8.150 nan 0.000 0.444 393 S N -1.142 114.547 115.700 -0.019 0.000 2.387 393 S HA -0.208 4.261 4.470 -0.002 0.000 0.230 393 S C 1.287 175.873 174.600 -0.023 0.000 1.035 393 S CA 1.422 59.608 58.200 -0.024 0.000 1.014 393 S CB -0.633 62.547 63.200 -0.032 0.000 0.836 393 S HN 0.643 nan 8.310 nan 0.000 0.466 394 c N 3.147 121.734 118.600 -0.021 0.000 2.271 394 c HA 0.353 4.922 4.570 -0.002 0.000 0.364 394 c C 1.283 175.366 174.090 -0.012 0.000 1.337 394 c CA -0.711 55.606 56.329 -0.019 0.000 1.753 394 c CB -2.221 40.276 42.510 -0.022 0.000 2.123 394 c HN 0.645 nan 8.230 nan 0.000 0.577 395 T N -2.271 112.277 114.554 -0.011 0.000 2.910 395 T HA 0.785 5.133 4.350 -0.002 0.000 0.287 395 T C -0.622 174.073 174.700 -0.008 0.000 1.050 395 T CA -0.536 61.560 62.100 -0.007 0.000 1.011 395 T CB 2.146 71.011 68.868 -0.006 0.000 1.195 395 T HN 0.241 nan 8.240 nan 0.000 0.540 396 A N 1.985 124.802 122.820 -0.005 0.000 2.815 396 A HA 0.671 4.990 4.320 -0.002 0.000 0.318 396 A C -2.484 175.097 177.584 -0.005 0.000 1.186 396 A CA -1.168 50.866 52.037 -0.006 0.000 0.754 396 A CB -0.761 18.237 19.000 -0.004 0.000 1.151 396 A HN 0.740 nan 8.150 nan 0.000 0.452 397 P HA 0.418 nan 4.420 nan 0.000 0.271 397 P C 0.404 177.701 177.300 -0.005 0.000 1.244 397 P CA -0.296 62.801 63.100 -0.005 0.000 0.793 397 P CB 0.685 32.381 31.700 -0.006 0.000 0.984 398 A N 1.167 123.984 122.820 -0.004 0.000 3.048 398 A HA 0.148 4.467 4.320 -0.002 0.000 0.264 398 A C 0.050 177.630 177.584 -0.005 0.000 1.796 398 A CA 0.174 52.208 52.037 -0.004 0.000 1.445 398 A CB -1.166 17.832 19.000 -0.003 0.000 1.074 398 A HN 0.506 nan 8.150 nan 0.000 0.621 399 Q N 0.421 120.217 119.800 -0.006 0.000 2.379 399 Q HA 0.461 4.800 4.340 -0.002 0.000 0.278 399 Q C -2.344 173.651 176.000 -0.008 0.000 1.068 399 Q CA -1.691 54.108 55.803 -0.007 0.000 0.816 399 Q CB 1.357 30.091 28.738 -0.008 0.000 1.387 399 Q HN 0.457 nan 8.270 nan 0.000 0.413 400 P HA 0.000 nan 4.420 nan 0.000 0.216 400 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 400 P CB 0.000 31.695 31.700 -0.009 0.000 0.726