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 1l9c_1_A DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYNT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.018 0.000 0.593 2 T N 1.869 116.429 114.554 0.010 0.000 2.890 2 T HA 0.427 4.780 4.350 0.005 0.000 0.295 2 T C -0.837 173.855 174.700 -0.014 0.000 0.993 2 T CA -0.392 61.680 62.100 -0.047 0.000 0.979 2 T CB 1.179 70.005 68.868 -0.070 0.000 0.967 2 T HN 0.402 nan 8.240 nan 0.000 0.441 3 H N 2.067 121.029 119.070 -0.181 0.000 2.483 3 H HA 0.727 5.286 4.556 0.005 0.000 0.338 3 H C -1.237 173.910 175.328 -0.302 0.000 1.152 3 H CA -0.457 55.537 56.048 -0.090 0.000 1.264 3 H CB 0.565 30.294 29.762 -0.055 0.000 1.510 3 H HN 0.462 nan 8.280 nan 0.000 0.530 4 F N 0.956 120.632 119.950 -0.458 0.000 2.620 4 F HA 0.184 4.714 4.527 0.005 0.000 0.320 4 F C 0.919 176.512 175.800 -0.346 0.000 1.069 4 F CA -0.716 57.129 58.000 -0.257 0.000 0.953 4 F CB 1.847 40.752 39.000 -0.158 0.000 1.322 4 F HN 0.569 nan 8.300 nan 0.000 0.479 5 D N 0.140 120.588 120.400 0.079 0.000 2.137 5 D HA 0.070 4.713 4.640 0.005 0.000 0.202 5 D C -0.076 176.236 176.300 0.019 0.000 0.970 5 D CA 1.533 55.559 54.000 0.045 0.000 0.837 5 D CB 0.356 41.193 40.800 0.061 0.000 0.981 5 D HN 0.020 nan 8.370 nan 0.000 0.475 6 V N 0.823 120.755 119.914 0.029 0.000 2.841 6 V HA 0.396 4.518 4.120 0.005 0.000 0.310 6 V C -0.461 175.591 176.094 -0.070 0.000 1.090 6 V CA -0.775 61.514 62.300 -0.018 0.000 0.930 6 V CB 3.021 34.828 31.823 -0.027 0.000 1.014 6 V HN -0.112 nan 8.190 nan 0.000 0.425 7 I N 3.283 123.803 120.570 -0.083 0.000 2.436 7 I HA 0.521 4.694 4.170 0.005 0.000 0.289 7 I C -0.894 175.163 176.117 -0.099 0.000 1.010 7 I CA -0.879 60.336 61.300 -0.142 0.000 1.098 7 I CB 2.198 40.143 38.000 -0.092 0.000 1.266 7 I HN 0.284 nan 8.210 nan 0.000 0.434 8 V N 7.222 127.059 119.914 -0.128 0.000 2.347 8 V HA 0.299 4.422 4.120 0.005 0.000 0.280 8 V C -0.019 176.037 176.094 -0.064 0.000 1.021 8 V CA -0.688 61.563 62.300 -0.081 0.000 0.847 8 V CB 1.733 33.502 31.823 -0.089 0.000 0.990 8 V HN 0.375 nan 8.190 nan 0.000 0.444 9 V N 4.279 124.192 119.914 -0.001 0.000 2.333 9 V HA 0.786 4.909 4.120 0.005 0.000 0.274 9 V C 0.723 176.843 176.094 0.043 0.000 1.028 9 V CA 0.376 62.698 62.300 0.038 0.000 0.851 9 V CB 0.734 32.665 31.823 0.180 0.000 1.000 9 V HN 1.242 nan 8.190 nan 0.000 0.456 10 G N 4.445 113.251 108.800 0.010 0.000 2.721 10 G HA2 0.157 4.119 3.960 0.005 0.000 0.462 10 G HA3 0.157 4.119 3.960 0.005 0.000 0.462 10 G C -0.045 174.880 174.900 0.042 0.000 1.062 10 G CA -0.314 44.814 45.100 0.046 0.000 1.233 10 G HN 1.400 nan 8.290 nan 0.000 0.545 11 A N 1.316 124.154 122.820 0.030 0.000 3.197 11 A HA 0.743 5.066 4.320 0.005 0.000 0.263 11 A C 1.448 179.055 177.584 0.040 0.000 1.524 11 A CA 1.194 53.239 52.037 0.013 0.000 1.176 11 A CB -0.276 18.713 19.000 -0.018 0.000 1.096 11 A HN 1.855 nan 8.150 nan 0.000 0.655 12 G N -0.312 108.533 108.800 0.075 0.000 3.022 12 G HA2 0.331 4.293 3.960 0.005 0.000 0.157 12 G HA3 0.331 4.293 3.960 0.005 0.000 0.157 12 G C 1.246 176.143 174.900 -0.005 0.000 1.468 12 G CA 0.623 45.764 45.100 0.070 0.000 1.058 12 G HN 0.338 nan 8.290 nan 0.000 0.581 13 S N 0.082 115.825 115.700 0.071 0.000 2.359 13 S HA -0.167 4.306 4.470 0.005 0.000 0.223 13 S C 2.460 176.975 174.600 -0.141 0.000 1.039 13 S CA 1.822 60.045 58.200 0.039 0.000 1.042 13 S CB -0.283 62.978 63.200 0.102 0.000 0.915 13 S HN 0.332 nan 8.310 nan 0.000 0.439 14 M N 0.922 120.406 119.600 -0.194 0.000 2.216 14 M HA 0.133 4.616 4.480 0.005 0.000 0.264 14 M C 2.598 178.810 176.300 -0.146 0.000 1.080 14 M CA 1.409 56.566 55.300 -0.239 0.000 1.153 14 M CB -2.202 30.230 32.600 -0.280 0.000 1.356 14 M HN 0.428 nan 8.290 nan 0.000 0.432 15 G N 0.141 108.894 108.800 -0.078 0.000 2.418 15 G HA2 -0.237 3.725 3.960 0.005 0.000 0.217 15 G HA3 -0.237 3.725 3.960 0.005 0.000 0.217 15 G C 1.585 176.436 174.900 -0.082 0.000 1.158 15 G CA 0.960 46.023 45.100 -0.063 0.000 0.771 15 G HN 0.324 nan 8.290 nan 0.000 0.545 16 M N 1.283 120.844 119.600 -0.065 0.000 2.229 16 M HA 0.282 4.765 4.480 0.005 0.000 0.264 16 M C 2.610 178.813 176.300 -0.162 0.000 1.063 16 M CA 1.208 56.478 55.300 -0.050 0.000 1.114 16 M CB -0.309 32.304 32.600 0.023 0.000 1.387 16 M HN 0.232 nan 8.290 nan 0.000 0.420 17 A N -0.579 122.075 122.820 -0.276 0.000 1.930 17 A HA 0.100 4.423 4.320 0.005 0.000 0.217 17 A C 2.316 179.663 177.584 -0.396 0.000 1.175 17 A CA 1.704 53.351 52.037 -0.650 0.000 0.627 17 A CB -1.227 17.485 19.000 -0.479 0.000 0.815 17 A HN 0.552 nan 8.150 nan 0.000 0.443 18 A N -0.384 122.294 122.820 -0.237 0.000 1.898 18 A HA 0.151 4.474 4.320 0.005 0.000 0.216 18 A C 2.396 179.897 177.584 -0.139 0.000 1.181 18 A CA 1.828 53.765 52.037 -0.168 0.000 0.620 18 A CB -1.354 17.571 19.000 -0.126 0.000 0.819 18 A HN 0.699 nan 8.150 nan 0.000 0.442 19 G N -1.456 107.273 108.800 -0.119 0.000 2.418 19 G HA2 -0.290 3.672 3.960 0.005 0.000 0.217 19 G HA3 -0.290 3.672 3.960 0.005 0.000 0.217 19 G C 1.554 176.412 174.900 -0.070 0.000 1.158 19 G CA 1.305 46.353 45.100 -0.085 0.000 0.771 19 G HN 0.662 nan 8.290 nan 0.000 0.545 20 Y N 0.922 121.093 120.300 -0.214 0.000 2.145 20 Y HA -0.143 4.410 4.550 0.005 0.000 0.286 20 Y C 2.989 178.796 175.900 -0.155 0.000 1.145 20 Y CA 2.167 60.158 58.100 -0.182 0.000 1.148 20 Y CB -0.076 38.182 38.460 -0.336 0.000 0.981 20 Y HN 0.135 nan 8.280 nan 0.000 0.507 21 Q N 0.509 120.138 119.800 -0.285 0.000 2.084 21 Q HA -0.164 4.179 4.340 0.005 0.000 0.202 21 Q C 2.434 178.285 176.000 -0.249 0.000 0.978 21 Q CA 1.875 57.494 55.803 -0.306 0.000 0.844 21 Q CB -0.478 28.167 28.738 -0.155 0.000 0.898 21 Q HN 0.584 nan 8.270 nan 0.000 0.426 22 L N -0.040 121.077 121.223 -0.176 0.000 2.027 22 L HA -0.136 4.207 4.340 0.005 0.000 0.206 22 L C 2.519 179.314 176.870 -0.125 0.000 1.074 22 L CA 1.075 55.841 54.840 -0.123 0.000 0.745 22 L CB -0.698 41.308 42.059 -0.088 0.000 0.898 22 L HN 0.112 nan 8.230 nan 0.000 0.433 23 A N 0.063 122.800 122.820 -0.138 0.000 1.940 23 A HA -0.282 4.041 4.320 0.005 0.000 0.219 23 A C 2.346 179.845 177.584 -0.142 0.000 1.176 23 A CA 2.056 54.028 52.037 -0.108 0.000 0.631 23 A CB -0.511 18.441 19.000 -0.080 0.000 0.814 23 A HN 0.328 nan 8.150 nan 0.000 0.446 24 K N -0.562 119.682 120.400 -0.261 0.000 2.280 24 K HA -0.120 4.203 4.320 0.005 0.000 0.202 24 K C 1.556 178.067 176.600 -0.148 0.000 1.047 24 K CA 1.371 57.505 56.287 -0.255 0.000 0.942 24 K CB -0.100 32.130 32.500 -0.449 0.000 0.739 24 K HN 0.639 nan 8.250 nan 0.000 0.457 25 Q N -1.090 118.635 119.800 -0.126 0.000 2.246 25 Q HA 0.129 4.472 4.340 0.005 0.000 0.202 25 Q C 0.377 176.347 176.000 -0.050 0.000 0.883 25 Q CA 0.336 56.093 55.803 -0.078 0.000 0.952 25 Q CB 1.104 29.799 28.738 -0.071 0.000 1.078 25 Q HN 0.511 nan 8.270 nan 0.000 0.493 26 G N 0.706 109.477 108.800 -0.047 0.000 2.143 26 G HA2 -0.250 3.713 3.960 0.005 0.000 0.248 26 G HA3 -0.250 3.713 3.960 0.005 0.000 0.248 26 G C 0.119 175.013 174.900 -0.010 0.000 0.991 26 G CA 0.029 45.115 45.100 -0.023 0.000 0.689 26 G HN 0.243 nan 8.290 nan 0.000 0.522 27 V N 1.019 120.923 119.914 -0.017 0.000 2.455 27 V HA 0.244 4.367 4.120 0.005 0.000 0.273 27 V C 1.176 177.286 176.094 0.028 0.000 1.045 27 V CA -0.222 62.079 62.300 0.001 0.000 0.976 27 V CB 1.501 33.315 31.823 -0.015 0.000 0.993 27 V HN 0.384 nan 8.190 nan 0.000 0.475 28 K N 3.929 124.366 120.400 0.062 0.000 2.361 28 K HA 0.138 4.461 4.320 0.005 0.000 0.283 28 K C -0.136 176.588 176.600 0.206 0.000 1.078 28 K CA 0.198 56.565 56.287 0.134 0.000 1.041 28 K CB -0.022 32.545 32.500 0.112 0.000 0.932 28 K HN 0.816 nan 8.250 nan 0.000 0.462 29 T N 4.457 119.099 114.554 0.146 0.000 2.856 29 T HA 0.392 4.745 4.350 0.005 0.000 0.283 29 T C -1.192 173.371 174.700 -0.229 0.000 1.008 29 T CA -0.768 61.329 62.100 -0.005 0.000 0.997 29 T CB 1.286 70.120 68.868 -0.058 0.000 0.992 29 T HN 0.438 nan 8.240 nan 0.000 0.454 30 L N 3.505 124.380 121.223 -0.579 0.000 2.356 30 L HA 0.717 5.060 4.340 0.005 0.000 0.277 30 L C -1.814 174.765 176.870 -0.484 0.000 0.996 30 L CA -0.629 53.680 54.840 -0.884 0.000 0.822 30 L CB 0.978 41.981 42.059 -1.761 0.000 1.256 30 L HN 0.542 nan 8.230 nan 0.000 0.413 31 L N 5.816 126.827 121.223 -0.353 0.000 2.313 31 L HA 0.717 5.059 4.340 0.005 0.000 0.283 31 L C -0.772 175.954 176.870 -0.240 0.000 1.013 31 L CA -0.552 54.148 54.840 -0.232 0.000 0.816 31 L CB 2.012 43.983 42.059 -0.147 0.000 1.236 31 L HN 0.352 nan 8.230 nan 0.000 0.419 32 V N 1.590 121.382 119.914 -0.205 0.000 2.495 32 V HA 0.521 4.644 4.120 0.005 0.000 0.298 32 V C -0.959 175.046 176.094 -0.148 0.000 1.031 32 V CA -0.528 61.651 62.300 -0.201 0.000 0.871 32 V CB 1.906 33.600 31.823 -0.214 0.000 0.988 32 V HN 0.715 nan 8.190 nan 0.000 0.432 33 D N 2.330 122.629 120.400 -0.167 0.000 2.819 33 D HA 0.681 5.323 4.640 0.005 0.000 0.232 33 D C 0.726 176.842 176.300 -0.307 0.000 1.160 33 D CA -0.097 53.801 54.000 -0.170 0.000 0.858 33 D CB 2.383 43.138 40.800 -0.075 0.000 1.610 33 D HN 0.573 nan 8.370 nan 0.000 0.481 34 A N 2.261 124.802 122.820 -0.465 0.000 2.125 34 A HA 0.085 4.408 4.320 0.005 0.000 0.219 34 A C 0.159 177.062 177.584 -1.135 0.000 1.156 34 A CA 1.188 52.727 52.037 -0.829 0.000 0.671 34 A CB -0.361 17.949 19.000 -1.149 0.000 0.794 34 A HN 0.461 nan 8.150 nan 0.000 0.459 35 F N -2.307 117.417 119.950 -0.377 0.000 3.233 35 F HA 0.510 5.039 4.527 0.005 0.000 0.324 35 F C -0.382 175.082 175.800 -0.561 0.000 1.443 35 F CA -1.131 56.580 58.000 -0.481 0.000 1.043 35 F CB 0.408 38.976 39.000 -0.719 0.000 1.662 35 F HN -0.126 nan 8.300 nan 0.000 0.447 36 D N 0.784 121.123 120.400 -0.101 0.000 2.378 36 D HA 0.379 5.022 4.640 0.005 0.000 0.265 36 D C -2.871 173.542 176.300 0.188 0.000 1.229 36 D CA -2.254 51.706 54.000 -0.067 0.000 0.914 36 D CB 0.810 41.549 40.800 -0.101 0.000 1.140 36 D HN -0.095 nan 8.370 nan 0.000 0.516 37 P HA 0.172 nan 4.420 nan 0.000 0.264 37 P C -2.471 174.851 177.300 0.036 0.000 1.193 37 P CA -0.871 62.330 63.100 0.169 0.000 0.763 37 P CB 0.203 31.949 31.700 0.077 0.000 0.810 38 P HA 0.194 nan 4.420 nan 0.000 0.284 38 P C -0.931 176.458 177.300 0.148 0.000 1.253 38 P CA -0.024 63.069 63.100 -0.012 0.000 0.800 38 P CB 0.791 32.440 31.700 -0.085 0.000 0.961 39 H N -1.475 117.798 119.070 0.340 0.000 2.949 39 H HA 0.617 5.176 4.556 0.005 0.000 0.310 39 H C 0.431 175.655 175.328 -0.173 0.000 1.405 39 H CA -0.663 55.408 56.048 0.039 0.000 1.253 39 H CB 0.164 29.912 29.762 -0.023 0.000 1.932 39 H HN 0.271 nan 8.280 nan 0.000 0.602 40 T N -2.967 111.478 114.554 -0.181 0.000 3.174 40 T HA 0.248 4.600 4.350 0.005 0.000 0.269 40 T C -0.088 174.210 174.700 -0.670 0.000 1.017 40 T CA -0.167 61.481 62.100 -0.754 0.000 0.899 40 T CB -1.011 67.520 68.868 -0.562 0.000 1.077 40 T HN 0.632 nan 8.240 nan 0.000 0.552 41 N N 0.264 118.871 118.700 -0.156 0.000 2.282 41 N HA 0.320 5.063 4.740 0.005 0.000 0.185 41 N C 1.358 177.023 175.510 0.259 0.000 1.099 41 N CA 0.033 53.020 53.050 -0.106 0.000 0.878 41 N CB 0.516 38.599 38.487 -0.673 0.000 0.993 41 N HN 0.495 nan 8.380 nan 0.000 0.481 42 G N -0.438 108.508 108.800 0.244 0.000 3.227 42 G HA2 0.189 4.151 3.960 0.005 0.000 0.171 42 G HA3 0.189 4.151 3.960 0.005 0.000 0.171 42 G C 0.304 175.299 174.900 0.158 0.000 1.463 42 G CA -0.270 45.011 45.100 0.303 0.000 1.016 42 G HN 0.087 nan 8.290 nan 0.000 0.594 43 S N -0.232 115.505 115.700 0.061 0.000 2.629 43 S HA 0.151 4.624 4.470 0.005 0.000 0.236 43 S C 1.084 175.698 174.600 0.024 0.000 1.010 43 S CA -0.206 58.044 58.200 0.083 0.000 0.981 43 S CB -0.049 63.253 63.200 0.169 0.000 0.919 43 S HN 0.727 nan 8.310 nan 0.000 0.514 44 H N 0.571 119.687 119.070 0.077 0.000 2.652 44 H HA 0.240 4.799 4.556 0.005 0.000 0.274 44 H C 0.604 175.834 175.328 -0.164 0.000 1.021 44 H CA -0.296 55.699 56.048 -0.089 0.000 1.187 44 H CB -0.162 29.579 29.762 -0.035 0.000 1.505 44 H HN 0.489 nan 8.280 nan 0.000 0.530 45 H N 0.225 119.186 119.070 -0.182 0.000 2.437 45 H HA 0.398 4.957 4.556 0.005 0.000 0.338 45 H C 0.969 176.239 175.328 -0.097 0.000 1.495 45 H CA 0.149 56.130 56.048 -0.111 0.000 1.453 45 H CB 0.658 30.355 29.762 -0.109 0.000 1.707 45 H HN 0.265 nan 8.280 nan 0.000 0.655 46 G N -0.407 108.356 108.800 -0.061 0.000 2.168 46 G HA2 -0.293 3.669 3.960 0.005 0.000 0.197 46 G HA3 -0.293 3.669 3.960 0.005 0.000 0.197 46 G C 0.280 175.151 174.900 -0.047 0.000 0.997 46 G CA 1.016 46.072 45.100 -0.075 0.000 0.658 46 G HN 0.931 nan 8.290 nan 0.000 0.513 47 D N -1.296 119.061 120.400 -0.071 0.000 3.475 47 D HA -0.224 4.419 4.640 0.005 0.000 0.191 47 D C 1.004 177.172 176.300 -0.219 0.000 1.523 47 D CA 4.004 57.956 54.000 -0.079 0.000 2.228 47 D CB -1.339 39.472 40.800 0.019 0.000 1.310 47 D HN 1.625 nan 8.370 nan 0.000 0.413 48 T N -1.902 112.411 114.554 -0.402 0.000 2.908 48 T HA 0.846 5.199 4.350 0.005 0.000 0.290 48 T C -0.557 173.820 174.700 -0.538 0.000 1.034 48 T CA -1.030 60.685 62.100 -0.641 0.000 1.010 48 T CB 2.565 70.885 68.868 -0.912 0.000 1.068 48 T HN 0.167 nan 8.240 nan 0.000 0.481 49 R N 1.499 121.844 120.500 -0.258 0.000 2.564 49 R HA 0.446 4.789 4.340 0.005 0.000 0.284 49 R C -0.791 175.633 176.300 0.208 0.000 1.031 49 R CA -0.884 55.239 56.100 0.038 0.000 0.904 49 R CB 1.833 32.028 30.300 -0.175 0.000 1.199 49 R HN 0.653 nan 8.270 nan 0.000 0.443 50 I N 3.799 124.488 120.570 0.199 0.000 2.575 50 I HA 0.289 4.462 4.170 0.005 0.000 0.285 50 I C 0.746 176.867 176.117 0.007 0.000 1.085 50 I CA -0.309 60.987 61.300 -0.008 0.000 1.403 50 I CB 0.832 38.701 38.000 -0.218 0.000 1.409 50 I HN 0.544 nan 8.210 nan 0.000 0.557 51 I N 7.030 127.604 120.570 0.007 0.000 2.436 51 I HA 0.422 4.595 4.170 0.005 0.000 0.289 51 I C -0.636 175.462 176.117 -0.032 0.000 1.010 51 I CA -0.565 60.735 61.300 -0.000 0.000 1.098 51 I CB 1.086 39.104 38.000 0.030 0.000 1.266 51 I HN 0.584 nan 8.210 nan 0.000 0.434 52 R N 5.100 125.601 120.500 0.001 0.000 2.803 52 R HA 0.502 4.845 4.340 0.005 0.000 0.276 52 R C -0.361 176.009 176.300 0.118 0.000 0.978 52 R CA -0.575 55.525 56.100 -0.000 0.000 0.939 52 R CB 1.963 32.356 30.300 0.156 0.000 1.179 52 R HN 0.739 nan 8.270 nan 0.000 0.472 53 H N 0.392 119.497 119.070 0.059 0.000 2.348 53 H HA 0.253 4.811 4.556 0.004 0.000 0.306 53 H C 0.274 175.660 175.328 0.097 0.000 1.034 53 H CA -0.030 56.040 56.048 0.036 0.000 1.395 53 H CB 0.307 30.079 29.762 0.017 0.000 1.495 53 H HN 0.560 nan 8.280 nan 0.000 0.616 54 A N 1.593 124.531 122.820 0.197 0.000 2.496 54 A HA -0.010 4.313 4.320 0.005 0.000 0.278 54 A C -1.085 176.610 177.584 0.184 0.000 1.137 54 A CA 0.444 52.563 52.037 0.137 0.000 0.805 54 A CB -1.224 17.808 19.000 0.053 0.000 1.077 54 A HN 0.482 nan 8.150 nan 0.000 0.513 55 Y N 2.447 122.762 120.300 0.026 0.000 2.385 55 Y HA 0.386 4.938 4.550 0.004 0.000 0.341 55 Y C 1.510 177.384 175.900 -0.044 0.000 0.965 55 Y CA -0.099 58.019 58.100 0.030 0.000 1.180 55 Y CB 1.409 39.962 38.460 0.154 0.000 1.139 55 Y HN 0.751 nan 8.280 nan 0.000 0.502 56 G N 2.851 111.391 108.800 -0.434 0.000 2.471 56 G HA2 -0.200 3.762 3.960 0.005 0.000 0.219 56 G HA3 -0.200 3.762 3.960 0.005 0.000 0.219 56 G C 1.047 175.860 174.900 -0.146 0.000 1.125 56 G CA 0.496 45.289 45.100 -0.511 0.000 0.775 56 G HN 0.613 nan 8.290 nan 0.000 0.548 57 E N -0.347 119.671 120.200 -0.303 0.000 2.347 57 E HA 0.332 4.685 4.350 0.005 0.000 0.196 57 E C 1.051 177.744 176.600 0.155 0.000 1.008 57 E CA 0.798 57.085 56.400 -0.188 0.000 0.852 57 E CB 0.232 29.589 29.700 -0.571 0.000 0.783 57 E HN 0.400 nan 8.360 nan 0.000 0.505 58 G N 0.101 109.050 108.800 0.248 0.000 2.158 58 G HA2 -0.018 3.945 3.960 0.005 0.000 0.238 58 G HA3 -0.018 3.945 3.960 0.005 0.000 0.238 58 G C 0.025 175.173 174.900 0.413 0.000 1.723 58 G CA -0.435 44.876 45.100 0.351 0.000 0.911 58 G HN 0.102 nan 8.290 nan 0.000 0.741 59 R N 1.226 121.876 120.500 0.249 0.000 2.200 59 R HA -0.104 4.239 4.340 0.005 0.000 0.234 59 R C 1.558 177.985 176.300 0.212 0.000 1.127 59 R CA 1.751 57.999 56.100 0.247 0.000 0.989 59 R CB -0.101 30.347 30.300 0.246 0.000 0.869 59 R HN 0.554 nan 8.270 nan 0.000 0.459 60 E N 0.498 120.775 120.200 0.129 0.000 2.516 60 E HA -0.182 4.170 4.350 0.005 0.000 0.199 60 E C 0.602 177.136 176.600 -0.110 0.000 1.069 60 E CA 0.780 57.159 56.400 -0.036 0.000 0.876 60 E CB -0.343 29.227 29.700 -0.216 0.000 0.843 60 E HN 0.565 nan 8.360 nan 0.000 0.530 61 Y N 0.556 120.864 120.300 0.014 0.000 2.510 61 Y HA 0.023 4.575 4.550 0.004 0.000 0.273 61 Y C 2.372 178.285 175.900 0.021 0.000 1.119 61 Y CA 0.177 58.281 58.100 0.006 0.000 1.286 61 Y CB 0.333 38.826 38.460 0.055 0.000 1.061 61 Y HN -0.131 nan 8.280 nan 0.000 0.542 62 V N 1.212 121.164 119.914 0.064 0.000 2.252 62 V HA -0.284 3.839 4.120 0.005 0.000 0.249 62 V C -0.345 175.701 176.094 -0.080 0.000 1.056 62 V CA 2.182 64.404 62.300 -0.129 0.000 1.022 62 V CB -1.801 29.599 31.823 -0.705 0.000 0.641 62 V HN 0.270 nan 8.190 nan 0.000 0.445 63 P HA -0.187 nan 4.420 nan 0.000 0.216 63 P C 1.943 179.297 177.300 0.089 0.000 1.157 63 P CA 1.395 64.505 63.100 0.017 0.000 0.880 63 P CB -0.117 31.607 31.700 0.041 0.000 0.791 64 L N -0.911 120.419 121.223 0.177 0.000 2.141 64 L HA -0.040 4.303 4.340 0.005 0.000 0.209 64 L C 2.169 179.234 176.870 0.326 0.000 1.094 64 L CA 1.719 56.728 54.840 0.281 0.000 0.763 64 L CB -1.450 40.782 42.059 0.288 0.000 0.908 64 L HN -0.134 nan 8.230 nan 0.000 0.437 65 A N -0.742 122.278 122.820 0.334 0.000 1.898 65 A HA -0.132 4.191 4.320 0.005 0.000 0.216 65 A C 2.225 179.766 177.584 -0.072 0.000 1.181 65 A CA 1.761 53.850 52.037 0.087 0.000 0.620 65 A CB -0.716 18.301 19.000 0.027 0.000 0.819 65 A HN 0.456 nan 8.150 nan 0.000 0.442 66 L N -1.203 119.954 121.223 -0.109 0.000 2.056 66 L HA -0.133 4.210 4.340 0.005 0.000 0.207 66 L C 2.744 179.548 176.870 -0.110 0.000 1.078 66 L CA 1.501 56.216 54.840 -0.208 0.000 0.749 66 L CB -0.403 41.564 42.059 -0.154 0.000 0.901 66 L HN 0.354 nan 8.230 nan 0.000 0.433 67 R N 0.303 120.784 120.500 -0.031 0.000 2.092 67 R HA -0.090 4.253 4.340 0.005 0.000 0.231 67 R C 2.273 178.522 176.300 -0.086 0.000 1.119 67 R CA 1.842 57.936 56.100 -0.011 0.000 0.970 67 R CB -0.670 29.687 30.300 0.096 0.000 0.864 67 R HN 0.146 nan 8.270 nan 0.000 0.440 68 S N 0.436 116.068 115.700 -0.113 0.000 2.368 68 S HA -0.164 4.309 4.470 0.005 0.000 0.225 68 S C 1.687 176.053 174.600 -0.389 0.000 1.030 68 S CA 1.298 59.305 58.200 -0.322 0.000 0.999 68 S CB -0.352 62.724 63.200 -0.207 0.000 0.844 68 S HN 0.374 nan 8.310 nan 0.000 0.459 69 Q N 1.711 121.419 119.800 -0.153 0.000 2.096 69 Q HA -0.175 4.168 4.340 0.005 0.000 0.204 69 Q C 1.947 177.871 176.000 -0.127 0.000 0.982 69 Q CA 1.964 57.693 55.803 -0.124 0.000 0.850 69 Q CB -0.448 28.197 28.738 -0.155 0.000 0.901 69 Q HN 0.453 nan 8.270 nan 0.000 0.422 70 E N -0.297 119.878 120.200 -0.042 0.000 2.077 70 E HA -0.134 4.219 4.350 0.005 0.000 0.193 70 E C 1.810 178.424 176.600 0.024 0.000 0.989 70 E CA 1.317 57.761 56.400 0.073 0.000 0.800 70 E CB -0.406 29.315 29.700 0.034 0.000 0.746 70 E HN 0.520 nan 8.360 nan 0.000 0.452 71 L N -1.005 120.138 121.223 -0.132 0.000 2.093 71 L HA -0.106 4.237 4.340 0.005 0.000 0.208 71 L C 2.254 179.025 176.870 -0.165 0.000 1.085 71 L CA 1.206 55.935 54.840 -0.185 0.000 0.755 71 L CB -0.457 41.390 42.059 -0.353 0.000 0.904 71 L HN 0.289 nan 8.230 nan 0.000 0.435 72 W N -1.437 119.781 121.300 -0.137 0.000 2.388 72 W HA -0.213 4.450 4.660 0.004 0.000 0.294 72 W C 2.439 178.859 176.519 -0.165 0.000 1.212 72 W CA 0.060 57.271 57.345 -0.223 0.000 1.271 72 W CB -0.306 28.918 29.460 -0.393 0.000 1.126 72 W HN 0.044 nan 8.180 nan 0.000 0.535 73 Y N 0.754 121.120 120.300 0.110 0.000 2.224 73 Y HA -0.202 4.351 4.550 0.005 0.000 0.289 73 Y C 2.216 178.162 175.900 0.076 0.000 1.146 73 Y CA 1.340 59.485 58.100 0.075 0.000 1.182 73 Y CB -0.949 37.530 38.460 0.030 0.000 0.983 73 Y HN 0.089 nan 8.280 nan 0.000 0.524 74 E N -0.651 119.675 120.200 0.209 0.000 2.072 74 E HA -0.199 4.153 4.350 0.005 0.000 0.191 74 E C 2.067 178.740 176.600 0.120 0.000 0.985 74 E CA 1.075 57.562 56.400 0.145 0.000 0.801 74 E CB -0.375 29.395 29.700 0.116 0.000 0.750 74 E HN 0.265 nan 8.360 nan 0.000 0.452 75 L N 1.646 122.921 121.223 0.087 0.000 2.083 75 L HA -0.188 4.155 4.340 0.005 0.000 0.209 75 L C 2.210 179.115 176.870 0.057 0.000 1.083 75 L CA 1.823 56.669 54.840 0.009 0.000 0.752 75 L CB -0.352 41.652 42.059 -0.092 0.000 0.899 75 L HN -0.012 nan 8.230 nan 0.000 0.433 76 E N 0.010 120.285 120.200 0.125 0.000 2.097 76 E HA -0.260 4.093 4.350 0.005 0.000 0.196 76 E C 2.077 178.747 176.600 0.116 0.000 1.000 76 E CA 1.784 58.267 56.400 0.139 0.000 0.804 76 E CB -0.095 29.744 29.700 0.231 0.000 0.740 76 E HN 0.504 nan 8.360 nan 0.000 0.454 77 K N -0.221 120.254 120.400 0.125 0.000 2.366 77 K HA -0.040 4.283 4.320 0.005 0.000 0.198 77 K C 1.725 178.379 176.600 0.091 0.000 1.044 77 K CA 1.096 57.445 56.287 0.103 0.000 0.973 77 K CB 0.098 32.659 32.500 0.102 0.000 0.767 77 K HN 0.219 nan 8.250 nan 0.000 0.475 78 E N -0.022 120.233 120.200 0.093 0.000 2.400 78 E HA -0.002 4.350 4.350 0.005 0.000 0.195 78 E C 0.433 177.092 176.600 0.098 0.000 1.012 78 E CA 0.324 56.785 56.400 0.101 0.000 0.875 78 E CB 0.704 30.480 29.700 0.125 0.000 0.859 78 E HN -0.000 nan 8.360 nan 0.000 0.498 79 T N -0.901 113.699 114.554 0.078 0.000 2.907 79 T HA 0.117 4.470 4.350 0.005 0.000 0.290 79 T C 0.496 175.223 174.700 0.045 0.000 1.066 79 T CA -0.800 61.348 62.100 0.080 0.000 1.012 79 T CB 1.138 70.035 68.868 0.047 0.000 1.184 79 T HN 0.171 nan 8.240 nan 0.000 0.522 80 H N 0.584 119.576 119.070 -0.131 0.000 2.544 80 H HA 0.180 4.739 4.556 0.005 0.000 0.269 80 H C 0.250 175.468 175.328 -0.183 0.000 0.970 80 H CA 0.069 56.018 56.048 -0.165 0.000 1.219 80 H CB -0.451 29.180 29.762 -0.217 0.000 1.421 80 H HN 0.457 nan 8.280 nan 0.000 0.555 81 H N 1.865 120.629 119.070 -0.511 0.000 2.732 81 H HA 0.142 4.701 4.556 0.004 0.000 0.351 81 H C 0.146 175.345 175.328 -0.216 0.000 1.090 81 H CA -0.158 55.653 56.048 -0.395 0.000 1.431 81 H CB 1.444 30.979 29.762 -0.379 0.000 1.447 81 H HN 0.101 nan 8.280 nan 0.000 0.582 82 K N 2.744 123.078 120.400 -0.111 0.000 2.379 82 K HA 0.041 4.364 4.320 0.005 0.000 0.284 82 K C 0.516 177.087 176.600 -0.048 0.000 1.044 82 K CA -0.061 56.132 56.287 -0.156 0.000 0.974 82 K CB 0.153 32.397 32.500 -0.427 0.000 0.962 82 K HN 0.402 nan 8.250 nan 0.000 0.474 83 I N 3.538 124.161 120.570 0.088 0.000 3.194 83 I HA 0.208 4.380 4.170 0.005 0.000 0.271 83 I C 0.211 176.485 176.117 0.261 0.000 1.150 83 I CA 0.424 61.807 61.300 0.139 0.000 1.440 83 I CB -0.504 37.548 38.000 0.086 0.000 1.276 83 I HN 0.573 nan 8.210 nan 0.000 0.457 84 F N 0.644 120.650 119.950 0.093 0.000 2.591 84 F HA 0.536 5.065 4.527 0.004 0.000 0.309 84 F C -0.959 174.918 175.800 0.127 0.000 1.098 84 F CA -0.290 57.716 58.000 0.010 0.000 0.937 84 F CB 1.951 40.868 39.000 -0.139 0.000 1.250 84 F HN -0.308 nan 8.300 nan 0.000 0.447 85 T N 5.016 119.088 114.554 -0.803 0.000 2.841 85 T HA 0.241 4.594 4.350 0.005 0.000 0.285 85 T C -0.635 173.472 174.700 -0.989 0.000 0.991 85 T CA -0.800 60.975 62.100 -0.543 0.000 0.966 85 T CB 1.492 70.317 68.868 -0.072 0.000 0.962 85 T HN 0.554 nan 8.240 nan 0.000 0.438 86 K N 2.998 123.072 120.400 -0.545 0.000 2.278 86 K HA 0.091 4.414 4.320 0.005 0.000 0.237 86 K C 1.533 178.131 176.600 -0.004 0.000 1.229 86 K CA -0.137 56.011 56.287 -0.230 0.000 1.155 86 K CB -0.260 32.351 32.500 0.186 0.000 1.590 86 K HN 0.783 nan 8.250 nan 0.000 0.290 87 T N -1.030 113.515 114.554 -0.016 0.000 2.995 87 T HA 0.079 4.432 4.350 0.005 0.000 0.269 87 T C 0.952 175.756 174.700 0.174 0.000 1.091 87 T CA 0.318 62.491 62.100 0.121 0.000 1.128 87 T CB -0.227 68.725 68.868 0.140 0.000 0.891 87 T HN 0.561 nan 8.240 nan 0.000 0.492 88 G N -0.016 108.837 108.800 0.088 0.000 2.758 88 G HA2 0.047 4.010 3.960 0.005 0.000 0.686 88 G HA3 0.047 4.010 3.960 0.005 0.000 0.686 88 G C -0.903 173.985 174.900 -0.019 0.000 1.389 88 G CA -0.590 44.496 45.100 -0.022 0.000 0.845 88 G HN 0.910 nan 8.290 nan 0.000 0.572 89 V N 1.466 121.261 119.914 -0.199 0.000 2.577 89 V HA 0.638 4.760 4.120 0.005 0.000 0.303 89 V C 0.088 176.184 176.094 0.004 0.000 1.042 89 V CA -0.682 61.571 62.300 -0.078 0.000 0.872 89 V CB 1.541 33.294 31.823 -0.117 0.000 0.998 89 V HN 1.165 nan 8.190 nan 0.000 0.423 90 L N 6.452 127.725 121.223 0.083 0.000 2.289 90 L HA 0.774 5.117 4.340 0.005 0.000 0.285 90 L C -0.600 176.292 176.870 0.037 0.000 1.049 90 L CA 0.188 55.080 54.840 0.086 0.000 0.804 90 L CB 1.624 43.528 42.059 -0.257 0.000 1.195 90 L HN 0.450 nan 8.230 nan 0.000 0.428 91 V N 6.602 126.561 119.914 0.075 0.000 2.483 91 V HA 0.602 4.725 4.120 0.005 0.000 0.297 91 V C -0.560 175.616 176.094 0.136 0.000 1.027 91 V CA -0.382 61.944 62.300 0.043 0.000 0.855 91 V CB 1.176 33.004 31.823 0.009 0.000 0.995 91 V HN 0.724 nan 8.190 nan 0.000 0.424 92 F N 2.293 122.325 119.950 0.135 0.000 2.664 92 F HA 1.070 5.600 4.527 0.004 0.000 0.317 92 F C 0.018 175.860 175.800 0.071 0.000 1.108 92 F CA -1.103 56.963 58.000 0.110 0.000 0.957 92 F CB 1.685 40.774 39.000 0.147 0.000 1.365 92 F HN 0.793 nan 8.300 nan 0.000 0.475 93 G N -0.364 108.652 108.800 0.360 0.000 2.349 93 G HA2 0.523 4.486 3.960 0.005 0.000 0.294 93 G HA3 0.523 4.486 3.960 0.005 0.000 0.294 93 G C -3.668 170.859 174.900 -0.622 0.000 1.380 93 G CA -1.310 43.736 45.100 -0.091 0.000 0.811 93 G HN 0.487 nan 8.290 nan 0.000 0.519 94 P HA 0.217 nan 4.420 nan 0.000 0.271 94 P C -0.244 176.928 177.300 -0.212 0.000 1.220 94 P CA -0.073 62.661 63.100 -0.610 0.000 0.768 94 P CB 0.666 32.176 31.700 -0.317 0.000 0.848 95 K N 2.739 123.081 120.400 -0.097 0.000 2.472 95 K HA 0.170 4.493 4.320 0.005 0.000 0.280 95 K C 1.234 177.825 176.600 -0.014 0.000 1.028 95 K CA 1.052 57.325 56.287 -0.023 0.000 1.045 95 K CB -0.663 31.848 32.500 0.018 0.000 0.902 95 K HN 0.783 nan 8.250 nan 0.000 0.478 96 G N 3.450 112.246 108.800 -0.007 0.000 2.166 96 G HA2 -0.289 3.674 3.960 0.005 0.000 0.260 96 G HA3 -0.289 3.674 3.960 0.005 0.000 0.260 96 G C 0.226 175.126 174.900 0.000 0.000 0.986 96 G CA 0.746 45.846 45.100 0.001 0.000 0.683 96 G HN 0.803 nan 8.290 nan 0.000 0.527 97 E N -0.660 119.533 120.200 -0.013 0.000 2.758 97 E HA 0.321 4.674 4.350 0.005 0.000 0.215 97 E C 0.105 176.707 176.600 0.003 0.000 0.985 97 E CA 0.422 56.819 56.400 -0.004 0.000 1.102 97 E CB 0.992 30.686 29.700 -0.009 0.000 1.042 97 E HN 0.260 nan 8.360 nan 0.000 0.480 98 S N 0.063 115.768 115.700 0.008 0.000 2.774 98 S HA 0.488 4.961 4.470 0.005 0.000 0.297 98 S C 0.564 175.193 174.600 0.048 0.000 1.143 98 S CA -0.254 57.971 58.200 0.041 0.000 1.090 98 S CB 1.176 64.408 63.200 0.053 0.000 1.019 98 S HN 0.209 nan 8.310 nan 0.000 0.482 99 A N 4.579 127.435 122.820 0.059 0.000 1.969 99 A HA 0.063 4.386 4.320 0.005 0.000 0.218 99 A C 1.597 179.216 177.584 0.059 0.000 1.169 99 A CA 1.213 53.279 52.037 0.048 0.000 0.635 99 A CB -0.752 18.276 19.000 0.046 0.000 0.810 99 A HN 0.917 nan 8.150 nan 0.000 0.445 100 F N 0.825 120.742 119.950 -0.055 0.000 2.102 100 F HA -0.161 4.369 4.527 0.006 0.000 0.298 100 F C 2.235 177.998 175.800 -0.062 0.000 1.105 100 F CA 2.011 59.961 58.000 -0.084 0.000 1.239 100 F CB -0.475 38.461 39.000 -0.107 0.000 0.991 100 F HN 0.027 nan 8.300 nan 0.000 0.474 101 V N 0.580 120.424 119.914 -0.116 0.000 2.343 101 V HA -0.287 3.836 4.120 0.005 0.000 0.247 101 V C 2.761 178.762 176.094 -0.154 0.000 1.051 101 V CA 1.751 63.943 62.300 -0.180 0.000 1.036 101 V CB -1.628 30.188 31.823 -0.012 0.000 0.654 101 V HN 0.494 nan 8.190 nan 0.000 0.451 102 A N 0.075 122.847 122.820 -0.081 0.000 1.877 102 A HA -0.271 4.052 4.320 0.005 0.000 0.216 102 A C 2.207 179.752 177.584 -0.066 0.000 1.186 102 A CA 2.160 54.168 52.037 -0.050 0.000 0.620 102 A CB -0.530 18.459 19.000 -0.017 0.000 0.822 102 A HN 0.546 nan 8.150 nan 0.000 0.443 103 E N -0.373 119.772 120.200 -0.092 0.000 2.150 103 E HA -0.086 4.267 4.350 0.005 0.000 0.193 103 E C 1.949 178.483 176.600 -0.112 0.000 0.985 103 E CA 1.753 58.109 56.400 -0.072 0.000 0.814 103 E CB -0.565 29.103 29.700 -0.053 0.000 0.752 103 E HN 0.521 nan 8.360 nan 0.000 0.466 104 T N 0.494 114.897 114.554 -0.251 0.000 2.708 104 T HA -0.148 4.205 4.350 0.005 0.000 0.266 104 T C 1.831 176.474 174.700 -0.095 0.000 1.037 104 T CA 1.781 63.732 62.100 -0.248 0.000 1.146 104 T CB -0.212 68.397 68.868 -0.432 0.000 0.865 104 T HN 0.216 nan 8.240 nan 0.000 0.435 105 M N 0.657 120.211 119.600 -0.077 0.000 2.117 105 M HA -0.063 4.420 4.480 0.005 0.000 0.262 105 M C 2.446 178.753 176.300 0.011 0.000 1.065 105 M CA 1.280 56.571 55.300 -0.016 0.000 1.114 105 M CB -0.303 32.293 32.600 -0.007 0.000 1.361 105 M HN 0.058 nan 8.290 nan 0.000 0.408 106 E N 0.523 120.727 120.200 0.007 0.000 2.106 106 E HA -0.082 4.271 4.350 0.005 0.000 0.192 106 E C 2.147 178.789 176.600 0.070 0.000 0.984 106 E CA 1.357 57.775 56.400 0.030 0.000 0.806 106 E CB -0.206 29.508 29.700 0.023 0.000 0.750 106 E HN 0.477 nan 8.360 nan 0.000 0.458 107 A N 1.347 124.219 122.820 0.087 0.000 1.902 107 A HA -0.092 4.230 4.320 0.005 0.000 0.217 107 A C 2.408 180.117 177.584 0.208 0.000 1.181 107 A CA 1.999 54.143 52.037 0.179 0.000 0.623 107 A CB -0.540 18.550 19.000 0.150 0.000 0.818 107 A HN 0.263 nan 8.150 nan 0.000 0.443 108 A N -0.427 122.465 122.820 0.121 0.000 1.902 108 A HA -0.163 4.160 4.320 0.005 0.000 0.217 108 A C 2.143 179.793 177.584 0.110 0.000 1.181 108 A CA 1.962 54.068 52.037 0.115 0.000 0.623 108 A CB -0.439 18.604 19.000 0.071 0.000 0.818 108 A HN 0.533 nan 8.150 nan 0.000 0.443 109 K N -0.536 119.912 120.400 0.080 0.000 2.002 109 K HA -0.197 4.126 4.320 0.005 0.000 0.209 109 K C 2.123 178.745 176.600 0.037 0.000 1.048 109 K CA 1.713 58.032 56.287 0.052 0.000 0.930 109 K CB -0.182 32.339 32.500 0.035 0.000 0.714 109 K HN 0.615 nan 8.250 nan 0.000 0.438 110 E N -0.604 119.616 120.200 0.033 0.000 2.204 110 E HA -0.188 4.165 4.350 0.005 0.000 0.195 110 E C 0.573 177.039 176.600 -0.222 0.000 0.990 110 E CA 1.232 57.582 56.400 -0.083 0.000 0.821 110 E CB 0.132 29.772 29.700 -0.101 0.000 0.750 110 E HN 0.439 nan 8.360 nan 0.000 0.477 111 H N -1.167 117.925 119.070 0.036 0.000 2.528 111 H HA 0.247 4.806 4.556 0.004 0.000 0.282 111 H C -0.087 175.263 175.328 0.036 0.000 1.097 111 H CA 0.494 56.563 56.048 0.036 0.000 1.121 111 H CB 0.960 30.751 29.762 0.049 0.000 1.590 111 H HN -0.039 nan 8.280 nan 0.000 0.553 112 S N 0.994 116.754 115.700 0.100 0.000 3.550 112 S HA -0.177 4.295 4.470 0.005 0.000 0.372 112 S C -0.039 174.619 174.600 0.098 0.000 0.966 112 S CA -0.176 58.071 58.200 0.078 0.000 1.229 112 S CB -1.636 61.596 63.200 0.053 0.000 0.917 112 S HN 0.386 nan 8.310 nan 0.000 0.496 113 L N 1.530 122.823 121.223 0.116 0.000 2.375 113 L HA 0.380 4.723 4.340 0.005 0.000 0.271 113 L C 1.051 177.975 176.870 0.090 0.000 1.107 113 L CA -0.625 54.284 54.840 0.114 0.000 0.806 113 L CB 1.053 43.190 42.059 0.131 0.000 1.146 113 L HN 0.208 nan 8.230 nan 0.000 0.447 114 T N 2.983 117.590 114.554 0.089 0.000 2.737 114 T HA 0.410 4.762 4.350 0.005 0.000 0.296 114 T C -0.090 174.645 174.700 0.058 0.000 0.922 114 T CA -0.328 61.817 62.100 0.076 0.000 1.079 114 T CB 0.388 69.304 68.868 0.080 0.000 0.892 114 T HN 0.445 nan 8.240 nan 0.000 0.514 115 V N 0.531 120.485 119.914 0.067 0.000 3.188 115 V HA 0.728 4.851 4.120 0.005 0.000 0.305 115 V C -1.516 174.652 176.094 0.124 0.000 1.232 115 V CA -1.271 61.070 62.300 0.069 0.000 1.043 115 V CB 2.691 34.548 31.823 0.056 0.000 1.068 115 V HN 0.493 nan 8.190 nan 0.000 0.439 116 D N 2.111 122.631 120.400 0.200 0.000 2.256 116 D HA 0.694 5.337 4.640 0.005 0.000 0.246 116 D C -0.723 175.705 176.300 0.213 0.000 1.042 116 D CA -0.010 54.127 54.000 0.227 0.000 0.841 116 D CB 2.257 43.259 40.800 0.337 0.000 1.223 116 D HN 0.636 nan 8.370 nan 0.000 0.470 117 L N 2.940 124.253 121.223 0.149 0.000 2.313 117 L HA 0.613 4.955 4.340 0.005 0.000 0.283 117 L C -0.147 176.794 176.870 0.118 0.000 1.013 117 L CA -0.740 54.179 54.840 0.131 0.000 0.816 117 L CB 0.883 42.996 42.059 0.090 0.000 1.236 117 L HN 0.218 nan 8.230 nan 0.000 0.419 118 L N 1.339 122.644 121.223 0.136 0.000 2.568 118 L HA 0.839 5.181 4.340 0.005 0.000 0.257 118 L C -1.348 175.588 176.870 0.110 0.000 1.024 118 L CA -0.809 54.093 54.840 0.104 0.000 0.854 118 L CB 2.436 44.550 42.059 0.092 0.000 1.460 118 L HN 0.688 nan 8.230 nan 0.000 0.409 119 E N -0.243 120.002 120.200 0.075 0.000 2.430 119 E HA 0.663 5.015 4.350 0.005 0.000 0.279 119 E C 0.123 176.750 176.600 0.045 0.000 1.003 119 E CA -0.610 55.835 56.400 0.075 0.000 0.801 119 E CB 1.725 31.468 29.700 0.072 0.000 1.313 119 E HN 1.174 nan 8.360 nan 0.000 0.459 120 G N 1.980 110.807 108.800 0.046 0.000 2.634 120 G HA2 -0.452 3.511 3.960 0.005 0.000 0.309 120 G HA3 -0.452 3.511 3.960 0.005 0.000 0.309 120 G C 0.635 175.523 174.900 -0.021 0.000 1.265 120 G CA 0.908 46.014 45.100 0.011 0.000 0.998 120 G HN 0.780 nan 8.290 nan 0.000 0.551 121 D N 0.934 121.317 120.400 -0.028 0.000 2.221 121 D HA -0.046 4.597 4.640 0.005 0.000 0.204 121 D C 2.434 178.708 176.300 -0.044 0.000 0.982 121 D CA 1.858 55.833 54.000 -0.042 0.000 0.857 121 D CB -0.340 40.436 40.800 -0.041 0.000 0.934 121 D HN 0.699 nan 8.370 nan 0.000 0.475 122 E N -0.290 119.889 120.200 -0.034 0.000 2.118 122 E HA -0.162 4.191 4.350 0.005 0.000 0.195 122 E C 2.366 178.929 176.600 -0.061 0.000 0.992 122 E CA 0.708 57.076 56.400 -0.054 0.000 0.804 122 E CB -0.010 29.670 29.700 -0.033 0.000 0.741 122 E HN 0.444 nan 8.360 nan 0.000 0.458 123 I N 1.451 122.027 120.570 0.011 0.000 2.202 123 I HA -0.267 3.906 4.170 0.005 0.000 0.242 123 I C 1.921 178.093 176.117 0.091 0.000 1.091 123 I CA 1.220 62.592 61.300 0.119 0.000 1.368 123 I CB -0.419 37.641 38.000 0.100 0.000 1.058 123 I HN 0.109 nan 8.210 nan 0.000 0.410 124 N N 0.762 119.463 118.700 0.002 0.000 2.166 124 N HA -0.179 4.564 4.740 0.005 0.000 0.186 124 N C 1.771 177.261 175.510 -0.034 0.000 1.019 124 N CA 0.992 54.034 53.050 -0.012 0.000 0.856 124 N CB -0.018 38.438 38.487 -0.052 0.000 0.993 124 N HN 0.363 nan 8.380 nan 0.000 0.426 125 K N 0.975 121.330 120.400 -0.076 0.000 2.031 125 K HA -0.087 4.236 4.320 0.005 0.000 0.205 125 K C 2.184 178.671 176.600 -0.190 0.000 1.049 125 K CA 0.700 56.919 56.287 -0.113 0.000 0.939 125 K CB -0.124 32.308 32.500 -0.114 0.000 0.717 125 K HN 0.113 nan 8.250 nan 0.000 0.438 126 R N 0.032 120.341 120.500 -0.318 0.000 2.081 126 R HA -0.116 4.227 4.340 0.005 0.000 0.235 126 R C 0.066 175.955 176.300 -0.684 0.000 1.131 126 R CA 1.086 56.803 56.100 -0.638 0.000 0.960 126 R CB 0.213 29.845 30.300 -1.114 0.000 0.856 126 R HN 0.179 nan 8.270 nan 0.000 0.436 127 W N 1.696 122.915 121.300 -0.135 0.000 2.406 127 W HA 0.359 5.024 4.660 0.008 0.000 0.308 127 W C -2.543 173.936 176.519 -0.066 0.000 0.965 127 W CA -2.893 54.380 57.345 -0.121 0.000 1.589 127 W CB 0.871 30.209 29.460 -0.204 0.000 1.417 127 W HN -0.039 nan 8.180 nan 0.000 0.415 128 P HA 0.110 nan 4.420 nan 0.000 0.264 128 P C 0.983 178.249 177.300 -0.057 0.000 1.193 128 P CA 1.682 64.781 63.100 -0.003 0.000 0.763 128 P CB 0.789 32.464 31.700 -0.042 0.000 0.810 129 G N 2.483 111.238 108.800 -0.076 0.000 2.231 129 G HA2 -0.163 3.800 3.960 0.005 0.000 0.206 129 G HA3 -0.163 3.800 3.960 0.005 0.000 0.206 129 G C -0.011 174.966 174.900 0.129 0.000 0.996 129 G CA -0.502 44.480 45.100 -0.196 0.000 0.645 129 G HN 0.463 nan 8.290 nan 0.000 0.498 130 I N 2.411 123.075 120.570 0.157 0.000 2.377 130 I HA 0.540 4.713 4.170 0.005 0.000 0.293 130 I C 0.095 176.221 176.117 0.016 0.000 0.987 130 I CA -0.237 61.151 61.300 0.146 0.000 1.185 130 I CB 2.091 40.186 38.000 0.158 0.000 1.341 130 I HN 0.206 nan 8.210 nan 0.000 0.455 131 T N 3.625 118.150 114.554 -0.049 0.000 3.009 131 T HA 0.569 4.922 4.350 0.005 0.000 0.346 131 T C -0.512 174.063 174.700 -0.210 0.000 1.092 131 T CA -0.694 61.328 62.100 -0.130 0.000 1.080 131 T CB 0.589 69.371 68.868 -0.144 0.000 1.037 131 T HN 0.346 nan 8.240 nan 0.000 0.487 132 V N 0.438 120.186 119.914 -0.277 0.000 2.769 132 V HA 0.867 4.990 4.120 0.005 0.000 0.312 132 V C -2.851 172.995 176.094 -0.414 0.000 1.058 132 V CA -3.046 58.983 62.300 -0.452 0.000 0.952 132 V CB 1.136 32.550 31.823 -0.681 0.000 1.019 132 V HN 0.484 nan 8.190 nan 0.000 0.445 133 P HA 0.228 nan 4.420 nan 0.000 0.270 133 P C 0.569 177.794 177.300 -0.126 0.000 1.223 133 P CA -0.119 62.808 63.100 -0.288 0.000 0.785 133 P CB 0.474 32.021 31.700 -0.255 0.000 0.923 134 E N 0.721 120.893 120.200 -0.047 0.000 2.265 134 E HA -0.195 4.158 4.350 0.005 0.000 0.196 134 E C 0.981 177.623 176.600 0.071 0.000 0.996 134 E CA 1.180 57.582 56.400 0.002 0.000 0.832 134 E CB -0.478 29.218 29.700 -0.005 0.000 0.756 134 E HN 0.610 nan 8.360 nan 0.000 0.491 135 N N -0.576 118.202 118.700 0.130 0.000 2.449 135 N HA -0.082 4.661 4.740 0.005 0.000 0.191 135 N C -0.278 175.388 175.510 0.261 0.000 1.161 135 N CA -0.055 53.097 53.050 0.170 0.000 0.863 135 N CB 0.098 38.679 38.487 0.157 0.000 0.980 135 N HN -0.051 nan 8.380 nan 0.000 0.458 136 Y N 1.757 122.058 120.300 0.001 0.000 2.310 136 Y HA 0.304 4.857 4.550 0.004 0.000 0.326 136 Y C 0.202 176.111 175.900 0.016 0.000 1.151 136 Y CA -1.520 56.584 58.100 0.005 0.000 1.195 136 Y CB 0.802 39.214 38.460 -0.081 0.000 1.210 136 Y HN 0.213 nan 8.280 nan 0.000 0.483 137 N N 1.204 119.987 118.700 0.139 0.000 2.469 137 N HA 0.864 5.607 4.740 0.005 0.000 0.286 137 N C -1.649 173.973 175.510 0.188 0.000 1.275 137 N CA -0.848 52.279 53.050 0.129 0.000 0.790 137 N CB 1.993 40.529 38.487 0.082 0.000 1.446 137 N HN 0.629 nan 8.380 nan 0.000 0.501 138 A N -0.487 122.448 122.820 0.191 0.000 2.610 138 A HA 0.719 5.042 4.320 0.005 0.000 0.291 138 A C -1.703 176.005 177.584 0.206 0.000 1.086 138 A CA -0.800 51.386 52.037 0.248 0.000 0.677 138 A CB 1.096 20.308 19.000 0.353 0.000 1.278 138 A HN 0.813 nan 8.150 nan 0.000 0.414 139 I N 0.388 121.079 120.570 0.201 0.000 2.534 139 I HA 0.700 4.873 4.170 0.005 0.000 0.288 139 I C -1.986 174.277 176.117 0.244 0.000 1.077 139 I CA -0.789 60.618 61.300 0.179 0.000 1.051 139 I CB 1.312 39.359 38.000 0.078 0.000 1.234 139 I HN 0.671 nan 8.210 nan 0.000 0.425 140 F N 7.494 127.527 119.950 0.139 0.000 2.458 140 F HA 0.491 5.019 4.527 0.003 0.000 0.336 140 F C -0.480 175.388 175.800 0.112 0.000 1.114 140 F CA -0.456 57.629 58.000 0.143 0.000 0.987 140 F CB 1.415 40.617 39.000 0.336 0.000 1.130 140 F HN 0.511 nan 8.300 nan 0.000 0.458 141 E N 8.515 128.289 120.200 -0.710 0.000 2.101 141 E HA 0.323 4.676 4.350 0.005 0.000 0.260 141 E C -2.097 173.932 176.600 -0.952 0.000 0.897 141 E CA -2.341 53.712 56.400 -0.578 0.000 0.744 141 E CB 1.333 30.846 29.700 -0.310 0.000 1.140 141 E HN 0.388 nan 8.360 nan 0.000 0.419 142 P HA -0.087 nan 4.420 nan 0.000 0.221 142 P C 0.052 177.301 177.300 -0.084 0.000 1.150 142 P CA 0.977 63.834 63.100 -0.405 0.000 0.800 142 P CB 0.253 31.978 31.700 0.042 0.000 0.787 143 N N -0.425 118.253 118.700 -0.036 0.000 2.336 143 N HA 0.007 4.750 4.740 0.005 0.000 0.189 143 N C 0.735 176.332 175.510 0.146 0.000 1.113 143 N CA -0.130 53.002 53.050 0.135 0.000 0.858 143 N CB 0.061 38.672 38.487 0.207 0.000 0.970 143 N HN 0.232 nan 8.380 nan 0.000 0.471 144 S N -1.185 114.443 115.700 -0.121 0.000 2.719 144 S HA 0.895 5.368 4.470 0.005 0.000 0.285 144 S C 0.617 175.284 174.600 0.111 0.000 1.137 144 S CA -0.246 57.810 58.200 -0.239 0.000 1.012 144 S CB 1.851 64.715 63.200 -0.560 0.000 1.134 144 S HN 0.191 nan 8.310 nan 0.000 0.544 145 G N -1.045 107.864 108.800 0.183 0.000 2.539 145 G HA2 0.442 4.405 3.960 0.005 0.000 0.138 145 G HA3 0.442 4.405 3.960 0.005 0.000 0.138 145 G C -1.796 173.125 174.900 0.035 0.000 1.148 145 G CA -0.106 45.034 45.100 0.066 0.000 1.057 145 G HN 1.048 nan 8.290 nan 0.000 0.511 146 V N 1.042 120.849 119.914 -0.179 0.000 2.540 146 V HA 0.665 4.788 4.120 0.005 0.000 0.302 146 V C -0.327 175.552 176.094 -0.359 0.000 1.035 146 V CA -0.475 61.731 62.300 -0.156 0.000 0.873 146 V CB 1.351 33.150 31.823 -0.040 0.000 0.992 146 V HN 0.575 nan 8.190 nan 0.000 0.428 147 L N 4.058 125.080 121.223 -0.334 0.000 2.325 147 L HA 0.580 4.922 4.340 0.005 0.000 0.278 147 L C -0.951 175.503 176.870 -0.693 0.000 1.023 147 L CA -0.392 54.184 54.840 -0.439 0.000 0.811 147 L CB 1.711 43.507 42.059 -0.438 0.000 1.249 147 L HN 0.491 nan 8.230 nan 0.000 0.431 148 F N 0.988 120.757 119.950 -0.303 0.000 2.384 148 F HA 0.116 4.645 4.527 0.004 0.000 0.359 148 F C 1.626 177.220 175.800 -0.344 0.000 1.143 148 F CA -0.390 57.418 58.000 -0.320 0.000 1.216 148 F CB 0.641 39.470 39.000 -0.284 0.000 1.512 148 F HN 0.609 nan 8.300 nan 0.000 0.573 149 S N 0.516 115.964 115.700 -0.420 0.000 2.372 149 S HA -0.290 4.182 4.470 0.005 0.000 0.227 149 S C 1.678 176.098 174.600 -0.300 0.000 1.044 149 S CA 1.770 59.571 58.200 -0.665 0.000 1.050 149 S CB -0.367 62.024 63.200 -1.349 0.000 0.901 149 S HN 0.673 nan 8.310 nan 0.000 0.447 150 E N 1.537 121.612 120.200 -0.209 0.000 2.106 150 E HA -0.084 4.269 4.350 0.005 0.000 0.192 150 E C 1.974 178.472 176.600 -0.170 0.000 0.984 150 E CA 1.033 57.353 56.400 -0.134 0.000 0.806 150 E CB -0.259 29.393 29.700 -0.080 0.000 0.750 150 E HN 0.488 nan 8.360 nan 0.000 0.458 151 N N 0.439 119.035 118.700 -0.172 0.000 2.188 151 N HA -0.113 4.629 4.740 0.005 0.000 0.184 151 N C 1.745 177.115 175.510 -0.233 0.000 1.018 151 N CA 0.801 53.693 53.050 -0.263 0.000 0.858 151 N CB -0.525 37.862 38.487 -0.166 0.000 0.989 151 N HN 0.191 nan 8.380 nan 0.000 0.426 152 C N 0.750 119.965 119.300 -0.141 0.000 2.436 152 C HA -0.005 4.458 4.460 0.005 0.000 0.277 152 C C 2.709 177.641 174.990 -0.096 0.000 1.241 152 C CA 0.211 59.152 59.018 -0.129 0.000 1.721 152 C CB -1.042 26.712 27.740 0.024 0.000 2.043 152 C HN 0.406 nan 8.230 nan 0.000 0.472 153 I N 0.277 120.853 120.570 0.010 0.000 2.252 153 I HA -0.194 3.978 4.170 0.005 0.000 0.245 153 I C 2.843 178.944 176.117 -0.025 0.000 1.102 153 I CA 1.415 62.732 61.300 0.028 0.000 1.385 153 I CB -0.594 37.332 38.000 -0.124 0.000 1.064 153 I HN 0.333 nan 8.210 nan 0.000 0.414 154 R N 1.214 121.634 120.500 -0.133 0.000 2.081 154 R HA -0.183 4.159 4.340 0.005 0.000 0.235 154 R C 2.365 178.605 176.300 -0.099 0.000 1.131 154 R CA 1.659 57.659 56.100 -0.168 0.000 0.960 154 R CB -0.220 29.853 30.300 -0.378 0.000 0.856 154 R HN 0.357 nan 8.270 nan 0.000 0.436 155 A N -0.036 122.702 122.820 -0.136 0.000 1.873 155 A HA -0.162 4.161 4.320 0.005 0.000 0.215 155 A C 1.891 179.514 177.584 0.064 0.000 1.186 155 A CA 1.066 53.107 52.037 0.007 0.000 0.616 155 A CB -0.773 18.183 19.000 -0.073 0.000 0.823 155 A HN 0.426 nan 8.150 nan 0.000 0.442 156 Y N -0.068 120.214 120.300 -0.030 0.000 2.207 156 Y HA -0.171 4.382 4.550 0.005 0.000 0.287 156 Y C 2.552 178.492 175.900 0.066 0.000 1.156 156 Y CA 1.377 59.453 58.100 -0.041 0.000 1.182 156 Y CB -0.562 37.859 38.460 -0.065 0.000 0.979 156 Y HN 0.386 nan 8.280 nan 0.000 0.521 157 R N 0.539 121.158 120.500 0.199 0.000 2.066 157 R HA -0.158 4.185 4.340 0.005 0.000 0.232 157 R C 2.004 178.385 176.300 0.134 0.000 1.131 157 R CA 1.805 57.982 56.100 0.129 0.000 0.955 157 R CB -0.183 30.158 30.300 0.069 0.000 0.851 157 R HN 0.359 nan 8.270 nan 0.000 0.432 158 E N 0.460 120.745 120.200 0.141 0.000 2.085 158 E HA -0.213 4.140 4.350 0.005 0.000 0.194 158 E C 2.087 178.786 176.600 0.165 0.000 0.994 158 E CA 1.575 58.066 56.400 0.151 0.000 0.801 158 E CB -0.103 29.713 29.700 0.194 0.000 0.743 158 E HN 0.366 nan 8.360 nan 0.000 0.453 159 L N 0.381 121.733 121.223 0.214 0.000 2.056 159 L HA -0.137 4.206 4.340 0.005 0.000 0.207 159 L C 2.588 179.595 176.870 0.229 0.000 1.078 159 L CA 0.894 55.888 54.840 0.256 0.000 0.749 159 L CB -0.464 41.830 42.059 0.393 0.000 0.901 159 L HN 0.144 nan 8.230 nan 0.000 0.433 160 A N 0.059 123.023 122.820 0.241 0.000 1.877 160 A HA -0.219 4.104 4.320 0.005 0.000 0.216 160 A C 2.186 179.819 177.584 0.081 0.000 1.186 160 A CA 1.673 53.793 52.037 0.139 0.000 0.620 160 A CB -0.466 18.607 19.000 0.121 0.000 0.822 160 A HN 0.436 nan 8.150 nan 0.000 0.443 161 E N -0.301 119.949 120.200 0.084 0.000 2.077 161 E HA -0.130 4.223 4.350 0.005 0.000 0.193 161 E C 2.275 178.912 176.600 0.062 0.000 0.989 161 E CA 0.907 57.343 56.400 0.061 0.000 0.800 161 E CB -0.314 29.422 29.700 0.059 0.000 0.746 161 E HN 0.612 nan 8.360 nan 0.000 0.452 162 A N 1.405 124.271 122.820 0.077 0.000 2.024 162 A HA -0.171 4.152 4.320 0.005 0.000 0.220 162 A C 1.907 179.523 177.584 0.053 0.000 1.164 162 A CA 1.128 53.205 52.037 0.067 0.000 0.643 162 A CB -0.309 18.739 19.000 0.080 0.000 0.806 162 A HN 0.082 nan 8.150 nan 0.000 0.451 163 R N -1.713 118.817 120.500 0.050 0.000 2.334 163 R HA 0.244 4.587 4.340 0.005 0.000 0.220 163 R C 1.182 177.497 176.300 0.025 0.000 0.917 163 R CA 0.546 56.663 56.100 0.028 0.000 1.073 163 R CB 0.103 30.407 30.300 0.006 0.000 1.056 163 R HN 0.653 nan 8.270 nan 0.000 0.506 164 G N 0.205 109.027 108.800 0.037 0.000 2.231 164 G HA2 -0.247 3.716 3.960 0.005 0.000 0.206 164 G HA3 -0.247 3.716 3.960 0.005 0.000 0.206 164 G C 0.250 175.186 174.900 0.060 0.000 0.996 164 G CA -0.210 44.917 45.100 0.046 0.000 0.645 164 G HN 0.444 nan 8.290 nan 0.000 0.498 165 A N 0.831 123.675 122.820 0.040 0.000 2.462 165 A HA 0.560 4.883 4.320 0.005 0.000 0.243 165 A C 0.417 178.012 177.584 0.017 0.000 1.076 165 A CA 0.475 52.525 52.037 0.022 0.000 0.773 165 A CB 0.374 19.371 19.000 -0.005 0.000 1.010 165 A HN 0.183 nan 8.150 nan 0.000 0.493 166 K N 1.713 122.104 120.400 -0.014 0.000 2.206 166 K HA 0.511 4.834 4.320 0.005 0.000 0.264 166 K C -1.155 175.366 176.600 -0.131 0.000 0.967 166 K CA -0.489 55.778 56.287 -0.034 0.000 0.844 166 K CB 1.792 34.311 32.500 0.032 0.000 1.099 166 K HN 0.348 nan 8.250 nan 0.000 0.441 167 V N 4.127 123.986 119.914 -0.091 0.000 2.378 167 V HA 0.241 4.363 4.120 0.005 0.000 0.288 167 V C -0.579 175.443 176.094 -0.120 0.000 1.016 167 V CA -1.015 61.216 62.300 -0.115 0.000 0.840 167 V CB 1.440 33.224 31.823 -0.064 0.000 0.994 167 V HN 0.495 nan 8.190 nan 0.000 0.431 168 L N 6.766 127.882 121.223 -0.179 0.000 2.255 168 L HA 0.612 4.955 4.340 0.005 0.000 0.289 168 L C 0.684 177.462 176.870 -0.153 0.000 1.046 168 L CA 0.478 55.220 54.840 -0.164 0.000 0.816 168 L CB 1.193 43.099 42.059 -0.255 0.000 1.197 168 L HN 0.873 nan 8.230 nan 0.000 0.427 169 T N 0.317 114.796 114.554 -0.125 0.000 2.881 169 T HA 0.330 4.683 4.350 0.005 0.000 0.278 169 T C 0.407 175.003 174.700 -0.174 0.000 0.982 169 T CA -0.344 61.626 62.100 -0.217 0.000 0.989 169 T CB 0.532 69.234 68.868 -0.276 0.000 1.058 169 T HN 0.638 nan 8.240 nan 0.000 0.529 170 H N -1.336 117.654 119.070 -0.132 0.000 2.690 170 H HA -0.126 4.432 4.556 0.005 0.000 0.309 170 H C -0.438 174.768 175.328 -0.204 0.000 1.138 170 H CA 1.169 57.104 56.048 -0.189 0.000 1.142 170 H CB -2.405 27.302 29.762 -0.091 0.000 1.410 170 H HN 0.718 nan 8.280 nan 0.000 0.409 171 T N 0.918 115.367 114.554 -0.174 0.000 2.892 171 T HA 0.309 4.662 4.350 0.005 0.000 0.311 171 T C 0.551 175.116 174.700 -0.225 0.000 1.033 171 T CA -0.732 61.278 62.100 -0.151 0.000 0.991 171 T CB 1.745 70.549 68.868 -0.106 0.000 0.981 171 T HN 0.287 nan 8.240 nan 0.000 0.457 172 R N 3.339 123.696 120.500 -0.239 0.000 2.216 172 R HA 0.479 4.822 4.340 0.005 0.000 0.332 172 R C -0.440 175.741 176.300 -0.199 0.000 1.056 172 R CA -0.397 55.539 56.100 -0.274 0.000 0.901 172 R CB 0.373 30.492 30.300 -0.301 0.000 1.039 172 R HN 0.387 nan 8.270 nan 0.000 0.456 173 V N 5.441 125.236 119.914 -0.199 0.000 2.572 173 V HA 0.007 4.130 4.120 0.005 0.000 0.291 173 V C 0.768 176.705 176.094 -0.262 0.000 1.039 173 V CA 0.499 62.667 62.300 -0.221 0.000 1.055 173 V CB 1.326 33.016 31.823 -0.222 0.000 0.969 173 V HN 0.944 nan 8.190 nan 0.000 0.482 174 E N 2.064 122.100 120.200 -0.273 0.000 2.413 174 E HA 0.169 4.522 4.350 0.005 0.000 0.203 174 E C -0.139 176.283 176.600 -0.296 0.000 0.957 174 E CA 0.065 56.332 56.400 -0.222 0.000 0.950 174 E CB 0.720 30.339 29.700 -0.136 0.000 0.957 174 E HN 0.735 nan 8.360 nan 0.000 0.497 175 D N -1.135 118.991 120.400 -0.457 0.000 2.599 175 D HA 0.327 4.969 4.640 0.005 0.000 0.252 175 D C -1.756 174.152 176.300 -0.654 0.000 1.232 175 D CA -0.638 53.100 54.000 -0.438 0.000 0.819 175 D CB 1.370 42.071 40.800 -0.165 0.000 1.401 175 D HN -0.219 nan 8.370 nan 0.000 0.429 176 F N 0.641 120.595 119.950 0.006 0.000 2.551 176 F HA 0.367 4.897 4.527 0.005 0.000 0.316 176 F C -0.123 175.660 175.800 -0.027 0.000 1.089 176 F CA -0.880 57.115 58.000 -0.009 0.000 0.915 176 F CB 1.895 40.889 39.000 -0.010 0.000 1.186 176 F HN -0.030 nan 8.300 nan 0.000 0.456 177 D N 3.323 123.807 120.400 0.140 0.000 2.446 177 D HA 0.356 4.999 4.640 0.005 0.000 0.251 177 D C -1.093 175.206 176.300 -0.002 0.000 1.137 177 D CA -0.218 53.812 54.000 0.049 0.000 0.890 177 D CB 0.592 41.410 40.800 0.030 0.000 1.071 177 D HN 0.195 nan 8.370 nan 0.000 0.528 178 I N 2.103 122.614 120.570 -0.099 0.000 2.392 178 I HA 0.406 4.579 4.170 0.005 0.000 0.295 178 I C 0.508 176.510 176.117 -0.190 0.000 0.985 178 I CA -0.610 60.546 61.300 -0.240 0.000 1.221 178 I CB 1.149 38.760 38.000 -0.648 0.000 1.366 178 I HN 0.207 nan 8.210 nan 0.000 0.467 179 S N 6.841 122.474 115.700 -0.111 0.000 2.671 179 S HA 0.522 4.994 4.470 0.005 0.000 0.299 179 S C -1.814 172.788 174.600 0.004 0.000 1.116 179 S CA -1.023 57.160 58.200 -0.030 0.000 0.912 179 S CB 2.138 65.337 63.200 -0.001 0.000 1.130 179 S HN 0.475 nan 8.310 nan 0.000 0.501 180 P HA -0.080 nan 4.420 nan 0.000 0.222 180 P C 0.166 177.489 177.300 0.038 0.000 1.147 180 P CA 1.297 64.429 63.100 0.053 0.000 0.790 180 P CB -0.032 31.694 31.700 0.044 0.000 0.780 181 D N -1.375 119.043 120.400 0.030 0.000 2.540 181 D HA 0.090 4.732 4.640 0.005 0.000 0.229 181 D C 0.161 176.490 176.300 0.048 0.000 1.250 181 D CA -0.189 53.832 54.000 0.034 0.000 0.817 181 D CB 0.326 41.142 40.800 0.026 0.000 1.060 181 D HN 0.185 nan 8.370 nan 0.000 0.508 182 S N -0.726 115.000 115.700 0.043 0.000 2.615 182 S HA 0.572 5.045 4.470 0.005 0.000 0.268 182 S C -1.046 173.574 174.600 0.033 0.000 1.146 182 S CA -0.481 57.761 58.200 0.069 0.000 0.818 182 S CB 1.660 64.922 63.200 0.105 0.000 1.111 182 S HN 0.467 nan 8.310 nan 0.000 0.465 183 V N -1.348 118.597 119.914 0.052 0.000 2.962 183 V HA 0.940 5.062 4.120 0.005 0.000 0.313 183 V C -0.928 175.210 176.094 0.074 0.000 1.099 183 V CA -0.735 61.585 62.300 0.033 0.000 0.971 183 V CB 1.617 33.450 31.823 0.017 0.000 1.028 183 V HN 1.284 nan 8.190 nan 0.000 0.430 184 K N 3.136 123.587 120.400 0.085 0.000 2.501 184 K HA 0.754 5.077 4.320 0.005 0.000 0.252 184 K C -1.358 175.313 176.600 0.119 0.000 0.934 184 K CA -0.817 55.530 56.287 0.099 0.000 0.797 184 K CB 2.376 34.915 32.500 0.065 0.000 1.270 184 K HN 1.035 nan 8.250 nan 0.000 0.431 185 I N -0.589 120.052 120.570 0.119 0.000 2.740 185 I HA 0.552 4.725 4.170 0.005 0.000 0.303 185 I C -0.986 175.137 176.117 0.010 0.000 1.044 185 I CA -0.754 60.584 61.300 0.063 0.000 1.064 185 I CB 2.214 40.271 38.000 0.096 0.000 1.249 185 I HN 0.528 nan 8.210 nan 0.000 0.433 186 E N 3.132 123.276 120.200 -0.093 0.000 2.187 186 E HA 0.562 4.915 4.350 0.005 0.000 0.268 186 E C -0.899 175.646 176.600 -0.092 0.000 0.896 186 E CA -0.705 55.647 56.400 -0.081 0.000 0.766 186 E CB 2.336 31.977 29.700 -0.099 0.000 1.142 186 E HN 0.840 nan 8.360 nan 0.000 0.408 187 T N -1.682 112.850 114.554 -0.038 0.000 2.864 187 T HA 0.518 4.870 4.350 0.005 0.000 0.299 187 T C 0.670 175.353 174.700 -0.029 0.000 1.166 187 T CA -0.337 61.740 62.100 -0.039 0.000 1.007 187 T CB 1.510 70.384 68.868 0.009 0.000 1.219 187 T HN 0.315 nan 8.240 nan 0.000 0.506 188 A N 0.873 123.669 122.820 -0.040 0.000 2.070 188 A HA 0.020 4.342 4.320 0.005 0.000 0.220 188 A C 1.684 179.261 177.584 -0.011 0.000 1.159 188 A CA 1.447 53.465 52.037 -0.032 0.000 0.656 188 A CB -1.121 17.854 19.000 -0.040 0.000 0.800 188 A HN 0.899 nan 8.150 nan 0.000 0.453 189 N N -1.121 117.589 118.700 0.015 0.000 2.270 189 N HA 0.399 5.142 4.740 0.005 0.000 0.198 189 N C 0.416 175.966 175.510 0.067 0.000 1.117 189 N CA 0.277 53.355 53.050 0.047 0.000 0.845 189 N CB 0.529 39.057 38.487 0.068 0.000 0.980 189 N HN 0.579 nan 8.380 nan 0.000 0.486 190 G N -0.478 108.334 108.800 0.020 0.000 2.355 190 G HA2 -0.061 3.901 3.960 0.005 0.000 0.619 190 G HA3 -0.061 3.901 3.960 0.005 0.000 0.619 190 G C -1.364 173.429 174.900 -0.178 0.000 1.337 190 G CA -0.937 44.100 45.100 -0.104 0.000 0.993 190 G HN 0.008 nan 8.290 nan 0.000 0.599 191 S N -0.596 114.873 115.700 -0.386 0.000 2.537 191 S HA 0.884 5.357 4.470 0.005 0.000 0.301 191 S C -1.277 172.933 174.600 -0.649 0.000 1.092 191 S CA -0.397 57.619 58.200 -0.307 0.000 1.048 191 S CB 1.387 64.498 63.200 -0.150 0.000 1.053 191 S HN 0.573 nan 8.310 nan 0.000 0.501 192 Y N 0.280 120.605 120.300 0.042 0.000 2.524 192 Y HA 0.579 5.132 4.550 0.005 0.000 0.347 192 Y C 0.522 176.474 175.900 0.087 0.000 1.005 192 Y CA -0.897 57.258 58.100 0.091 0.000 1.025 192 Y CB 2.029 40.541 38.460 0.086 0.000 1.275 192 Y HN 0.696 nan 8.280 nan 0.000 0.460 193 T N -0.637 114.068 114.554 0.252 0.000 2.916 193 T HA 1.008 5.360 4.350 0.005 0.000 0.292 193 T C -0.632 174.078 174.700 0.016 0.000 1.055 193 T CA -0.526 61.680 62.100 0.176 0.000 1.009 193 T CB 2.103 71.115 68.868 0.241 0.000 1.118 193 T HN 1.117 nan 8.240 nan 0.000 0.497 194 A N 0.853 123.640 122.820 -0.054 0.000 2.536 194 A HA 0.669 4.991 4.320 0.005 0.000 0.293 194 A C -0.259 177.325 177.584 0.000 0.000 1.119 194 A CA -0.628 51.243 52.037 -0.276 0.000 0.654 194 A CB 0.541 19.486 19.000 -0.091 0.000 1.291 194 A HN 0.680 nan 8.150 nan 0.000 0.439 195 D N 0.202 120.618 120.400 0.027 0.000 2.240 195 D HA 0.141 4.784 4.640 0.005 0.000 0.206 195 D C 0.024 176.352 176.300 0.046 0.000 0.963 195 D CA 1.276 55.335 54.000 0.099 0.000 0.863 195 D CB 0.279 41.148 40.800 0.115 0.000 0.973 195 D HN 0.323 nan 8.370 nan 0.000 0.501 196 K N 0.294 120.706 120.400 0.019 0.000 2.435 196 K HA 0.524 4.847 4.320 0.005 0.000 0.251 196 K C -1.037 175.559 176.600 -0.008 0.000 0.954 196 K CA -0.955 55.336 56.287 0.006 0.000 0.820 196 K CB 2.926 35.429 32.500 0.005 0.000 1.292 196 K HN -0.076 nan 8.250 nan 0.000 0.436 197 L N 2.150 123.363 121.223 -0.016 0.000 2.385 197 L HA 0.565 4.908 4.340 0.005 0.000 0.273 197 L C -1.323 175.524 176.870 -0.038 0.000 0.990 197 L CA -0.441 54.383 54.840 -0.028 0.000 0.821 197 L CB 1.344 43.379 42.059 -0.040 0.000 1.279 197 L HN 0.580 nan 8.230 nan 0.000 0.412 198 I N 5.519 126.067 120.570 -0.038 0.000 2.406 198 I HA 0.453 4.626 4.170 0.005 0.000 0.290 198 I C -0.881 175.216 176.117 -0.032 0.000 0.999 198 I CA -0.919 60.360 61.300 -0.035 0.000 1.124 198 I CB 1.972 39.950 38.000 -0.037 0.000 1.289 198 I HN 0.271 nan 8.210 nan 0.000 0.441 199 V N 5.174 125.066 119.914 -0.038 0.000 2.357 199 V HA 0.377 4.500 4.120 0.005 0.000 0.284 199 V C 0.016 176.130 176.094 0.034 0.000 1.018 199 V CA -0.355 61.931 62.300 -0.024 0.000 0.841 199 V CB 1.296 33.050 31.823 -0.115 0.000 0.991 199 V HN 0.874 nan 8.190 nan 0.000 0.437 200 S N 3.733 119.477 115.700 0.073 0.000 2.486 200 S HA 0.419 4.892 4.470 0.005 0.000 0.144 200 S C -0.086 174.608 174.600 0.156 0.000 1.542 200 S CA -0.595 57.674 58.200 0.115 0.000 1.262 200 S CB 0.323 63.567 63.200 0.073 0.000 1.462 200 S HN 0.570 nan 8.310 nan 0.000 0.381 201 M N 2.052 121.771 119.600 0.199 0.000 2.505 201 M HA 0.308 4.791 4.480 0.005 0.000 0.230 201 M C 1.563 178.098 176.300 0.392 0.000 1.153 201 M CA 0.406 55.866 55.300 0.267 0.000 0.997 201 M CB -0.297 32.468 32.600 0.276 0.000 1.606 201 M HN 0.895 nan 8.290 nan 0.000 0.481 202 G N 1.658 110.655 108.800 0.329 0.000 2.622 202 G HA2 -0.423 3.539 3.960 0.005 0.000 0.307 202 G HA3 -0.423 3.539 3.960 0.005 0.000 0.307 202 G C 0.915 175.988 174.900 0.289 0.000 1.226 202 G CA 0.562 45.865 45.100 0.338 0.000 0.997 202 G HN 0.503 nan 8.290 nan 0.000 0.551 203 A N -1.343 121.618 122.820 0.235 0.000 2.024 203 A HA 0.010 4.333 4.320 0.005 0.000 0.220 203 A C 2.071 179.618 177.584 -0.062 0.000 1.164 203 A CA 2.139 54.167 52.037 -0.015 0.000 0.643 203 A CB -0.501 18.331 19.000 -0.279 0.000 0.806 203 A HN 0.711 nan 8.150 nan 0.000 0.451 204 W N 0.038 121.408 121.300 0.118 0.000 2.937 204 W HA 0.007 4.670 4.660 0.004 0.000 0.245 204 W C 1.479 178.058 176.519 0.099 0.000 1.306 204 W CA 0.435 57.842 57.345 0.103 0.000 1.470 204 W CB -0.636 28.890 29.460 0.110 0.000 1.132 204 W HN 0.591 nan 8.180 nan 0.000 0.675 205 N N 0.480 119.343 118.700 0.272 0.000 2.223 205 N HA -0.166 4.577 4.740 0.005 0.000 0.185 205 N C 1.970 177.555 175.510 0.126 0.000 1.016 205 N CA 1.780 54.941 53.050 0.186 0.000 0.863 205 N CB -0.159 38.411 38.487 0.139 0.000 0.983 205 N HN -0.084 nan 8.380 nan 0.000 0.429 206 S N 0.258 116.010 115.700 0.087 0.000 2.507 206 S HA -0.018 4.455 4.470 0.005 0.000 0.235 206 S C 1.313 175.943 174.600 0.050 0.000 0.988 206 S CA 0.793 59.018 58.200 0.041 0.000 0.944 206 S CB 0.057 63.252 63.200 -0.008 0.000 0.762 206 S HN 0.286 nan 8.310 nan 0.000 0.526 207 K N -0.640 119.818 120.400 0.096 0.000 2.474 207 K HA 0.361 4.684 4.320 0.005 0.000 0.204 207 K C 0.473 177.161 176.600 0.147 0.000 1.220 207 K CA 0.003 56.355 56.287 0.108 0.000 0.966 207 K CB 0.251 32.824 32.500 0.122 0.000 1.049 207 K HN 0.193 nan 8.250 nan 0.000 0.554 208 L N 0.677 122.016 121.223 0.193 0.000 2.731 208 L HA 0.203 4.545 4.340 0.005 0.000 0.240 208 L C 1.464 178.485 176.870 0.252 0.000 1.120 208 L CA 0.567 55.546 54.840 0.233 0.000 0.913 208 L CB 0.152 42.385 42.059 0.290 0.000 1.213 208 L HN 0.028 nan 8.230 nan 0.000 0.515 209 L N -0.476 120.849 121.223 0.170 0.000 2.376 209 L HA -0.115 4.228 4.340 0.005 0.000 0.219 209 L C 2.435 179.377 176.870 0.120 0.000 1.133 209 L CA 1.130 56.041 54.840 0.118 0.000 0.816 209 L CB -0.466 41.627 42.059 0.056 0.000 0.933 209 L HN 0.428 nan 8.230 nan 0.000 0.449 210 S N -0.983 114.791 115.700 0.122 0.000 2.447 210 S HA -0.120 4.353 4.470 0.005 0.000 0.233 210 S C 1.781 176.466 174.600 0.142 0.000 1.006 210 S CA 0.548 58.813 58.200 0.109 0.000 0.957 210 S CB -0.188 63.064 63.200 0.087 0.000 0.773 210 S HN 0.279 nan 8.310 nan 0.000 0.507 211 K N 0.945 121.463 120.400 0.196 0.000 2.504 211 K HA 0.257 4.580 4.320 0.005 0.000 0.195 211 K C 0.910 177.677 176.600 0.277 0.000 1.036 211 K CA 0.373 56.806 56.287 0.243 0.000 0.984 211 K CB -0.283 32.409 32.500 0.320 0.000 0.788 211 K HN 0.482 nan 8.250 nan 0.000 0.488 212 L N 0.329 121.688 121.223 0.226 0.000 3.014 212 L HA 0.169 4.512 4.340 0.005 0.000 0.263 212 L C 0.291 177.347 176.870 0.310 0.000 1.207 212 L CA -0.151 54.827 54.840 0.229 0.000 1.017 212 L CB -0.270 41.886 42.059 0.162 0.000 1.360 212 L HN 0.297 nan 8.230 nan 0.000 0.560 213 N N 0.973 119.795 118.700 0.203 0.000 2.741 213 N HA -0.189 4.553 4.740 0.005 0.000 0.250 213 N C -0.571 175.012 175.510 0.123 0.000 1.115 213 N CA 0.082 53.230 53.050 0.164 0.000 0.724 213 N CB -0.504 38.095 38.487 0.187 0.000 1.090 213 N HN 0.294 nan 8.380 nan 0.000 0.558 214 L N 0.715 121.988 121.223 0.083 0.000 2.322 214 L HA 0.367 4.710 4.340 0.005 0.000 0.281 214 L C -0.205 176.674 176.870 0.015 0.000 1.014 214 L CA -0.662 54.179 54.840 0.001 0.000 0.815 214 L CB 1.627 43.640 42.059 -0.078 0.000 1.247 214 L HN 0.025 nan 8.230 nan 0.000 0.421 215 D N 4.705 125.107 120.400 0.003 0.000 2.434 215 D HA 0.410 5.053 4.640 0.005 0.000 0.275 215 D C -0.791 175.509 176.300 -0.000 0.000 1.172 215 D CA -0.133 53.873 54.000 0.010 0.000 0.916 215 D CB 0.396 41.205 40.800 0.015 0.000 1.041 215 D HN 0.254 nan 8.370 nan 0.000 0.501 216 I N 2.883 123.452 120.570 -0.002 0.000 2.406 216 I HA 0.330 4.503 4.170 0.005 0.000 0.290 216 I C -2.066 174.054 176.117 0.005 0.000 0.999 216 I CA -2.320 58.977 61.300 -0.004 0.000 1.124 216 I CB 2.046 40.036 38.000 -0.017 0.000 1.289 216 I HN 0.043 nan 8.210 nan 0.000 0.441 217 P HA 0.213 nan 4.420 nan 0.000 0.261 217 P C -1.118 176.193 177.300 0.018 0.000 1.203 217 P CA 0.298 63.405 63.100 0.012 0.000 0.767 217 P CB 0.254 31.963 31.700 0.015 0.000 0.785 218 L N 3.350 124.582 121.223 0.015 0.000 2.441 218 L HA 0.377 4.720 4.340 0.005 0.000 0.270 218 L C -0.245 176.628 176.870 0.006 0.000 0.973 218 L CA -0.754 54.101 54.840 0.024 0.000 0.842 218 L CB 2.252 44.324 42.059 0.023 0.000 1.239 218 L HN 0.189 nan 8.230 nan 0.000 0.406 219 Q N 5.430 125.248 119.800 0.029 0.000 2.348 219 Q HA 0.511 4.854 4.340 0.005 0.000 0.265 219 Q C -2.662 173.288 176.000 -0.084 0.000 0.998 219 Q CA -1.754 54.005 55.803 -0.074 0.000 0.831 219 Q CB 2.144 30.818 28.738 -0.107 0.000 1.251 219 Q HN 0.164 nan 8.270 nan 0.000 0.456 220 P HA 0.215 nan 4.420 nan 0.000 0.284 220 P C -1.449 175.676 177.300 -0.292 0.000 1.253 220 P CA -0.051 62.972 63.100 -0.127 0.000 0.800 220 P CB 0.522 32.114 31.700 -0.180 0.000 0.961 221 Y N 0.481 120.718 120.300 -0.105 0.000 2.425 221 Y HA 0.436 4.989 4.550 0.005 0.000 0.344 221 Y C 0.856 176.594 175.900 -0.269 0.000 0.969 221 Y CA -0.941 57.037 58.100 -0.203 0.000 1.052 221 Y CB 2.153 40.478 38.460 -0.225 0.000 1.215 221 Y HN 0.170 nan 8.280 nan 0.000 0.451 222 R N 3.258 123.658 120.500 -0.167 0.000 2.248 222 R HA 0.255 4.598 4.340 0.005 0.000 0.328 222 R C -1.191 174.928 176.300 -0.301 0.000 1.067 222 R CA -0.252 55.727 56.100 -0.202 0.000 0.924 222 R CB 0.383 30.561 30.300 -0.204 0.000 1.013 222 R HN 0.612 nan 8.270 nan 0.000 0.454 223 Q N 4.500 124.121 119.800 -0.299 0.000 2.327 223 Q HA 0.235 4.577 4.340 0.005 0.000 0.270 223 Q C -0.384 175.542 176.000 -0.124 0.000 1.022 223 Q CA -0.689 54.896 55.803 -0.364 0.000 0.773 223 Q CB 2.026 30.281 28.738 -0.804 0.000 1.251 223 Q HN 0.587 nan 8.270 nan 0.000 0.457 224 V N -0.100 119.802 119.914 -0.019 0.000 2.966 224 V HA 0.918 5.041 4.120 0.005 0.000 0.317 224 V C 0.140 176.345 176.094 0.185 0.000 1.070 224 V CA -0.730 61.663 62.300 0.155 0.000 1.008 224 V CB 1.776 33.753 31.823 0.258 0.000 1.070 224 V HN 0.496 nan 8.190 nan 0.000 0.457 225 V N -1.195 118.849 119.914 0.216 0.000 3.087 225 V HA 1.046 5.169 4.120 0.005 0.000 0.306 225 V C -0.041 176.030 176.094 -0.038 0.000 1.187 225 V CA 0.039 62.379 62.300 0.067 0.000 0.999 225 V CB 1.204 33.000 31.823 -0.046 0.000 1.049 225 V HN 1.590 nan 8.190 nan 0.000 0.431 226 G N 0.915 109.626 108.800 -0.148 0.000 2.620 226 G HA2 0.741 4.704 3.960 0.005 0.000 0.301 226 G HA3 0.741 4.704 3.960 0.005 0.000 0.301 226 G C -1.835 172.717 174.900 -0.580 0.000 1.347 226 G CA -0.694 44.122 45.100 -0.474 0.000 0.971 226 G HN 0.619 nan 8.290 nan 0.000 0.488 227 F N 0.680 120.238 119.950 -0.652 0.000 2.427 227 F HA 0.612 5.142 4.527 0.005 0.000 0.346 227 F C -0.401 175.042 175.800 -0.595 0.000 1.120 227 F CA -0.477 57.291 58.000 -0.387 0.000 1.033 227 F CB 1.781 40.629 39.000 -0.253 0.000 1.126 227 F HN 0.210 nan 8.300 nan 0.000 0.462 228 F N 0.944 120.924 119.950 0.050 0.000 2.508 228 F HA 0.352 4.882 4.527 0.005 0.000 0.325 228 F C 0.162 175.953 175.800 -0.016 0.000 1.090 228 F CA -1.279 56.721 58.000 0.000 0.000 0.945 228 F CB 1.436 40.408 39.000 -0.046 0.000 1.156 228 F HN 0.296 nan 8.300 nan 0.000 0.463 229 E N 1.752 122.044 120.200 0.152 0.000 2.415 229 E HA 0.278 4.631 4.350 0.005 0.000 0.260 229 E C -0.994 175.633 176.600 0.044 0.000 1.016 229 E CA 0.331 56.778 56.400 0.078 0.000 0.924 229 E CB 0.400 30.135 29.700 0.058 0.000 0.961 229 E HN 0.575 nan 8.360 nan 0.000 0.459 230 S N 3.139 118.848 115.700 0.014 0.000 2.671 230 S HA 0.246 4.719 4.470 0.005 0.000 0.299 230 S C -1.047 173.587 174.600 0.057 0.000 1.116 230 S CA -0.998 57.175 58.200 -0.045 0.000 0.912 230 S CB 1.122 64.207 63.200 -0.191 0.000 1.130 230 S HN 0.618 nan 8.310 nan 0.000 0.501 231 D N 1.471 121.960 120.400 0.149 0.000 2.348 231 D HA 0.087 4.730 4.640 0.005 0.000 0.259 231 D C 0.869 177.277 176.300 0.179 0.000 1.296 231 D CA 0.017 54.117 54.000 0.167 0.000 0.931 231 D CB 0.353 41.268 40.800 0.191 0.000 1.067 231 D HN 0.342 nan 8.370 nan 0.000 0.503 232 E N 1.661 121.922 120.200 0.102 0.000 2.267 232 E HA -0.157 4.196 4.350 0.005 0.000 0.197 232 E C 1.682 178.314 176.600 0.053 0.000 0.998 232 E CA 0.721 57.170 56.400 0.081 0.000 0.830 232 E CB -0.109 29.629 29.700 0.063 0.000 0.751 232 E HN 0.598 nan 8.360 nan 0.000 0.491 233 S N -0.169 115.552 115.700 0.035 0.000 2.555 233 S HA 0.003 4.476 4.470 0.005 0.000 0.230 233 S C 1.551 176.135 174.600 -0.027 0.000 0.978 233 S CA 0.588 58.795 58.200 0.012 0.000 0.934 233 S CB 0.152 63.356 63.200 0.007 0.000 0.766 233 S HN 0.153 nan 8.310 nan 0.000 0.533 234 K N -0.830 119.517 120.400 -0.088 0.000 2.424 234 K HA 0.242 4.565 4.320 0.005 0.000 0.200 234 K C 0.510 176.864 176.600 -0.411 0.000 1.279 234 K CA 0.317 56.434 56.287 -0.283 0.000 0.918 234 K CB 0.131 32.291 32.500 -0.566 0.000 1.287 234 K HN 0.394 nan 8.250 nan 0.000 0.502 235 Y N 1.182 121.360 120.300 -0.202 0.000 2.457 235 Y HA 0.231 4.784 4.550 0.006 0.000 0.263 235 Y C 0.900 176.707 175.900 -0.156 0.000 1.164 235 Y CA -0.370 57.443 58.100 -0.478 0.000 1.274 235 Y CB 0.736 38.820 38.460 -0.626 0.000 1.097 235 Y HN -0.122 nan 8.280 nan 0.000 0.523 236 S N 0.779 116.527 115.700 0.081 0.000 2.580 236 S HA -0.013 4.460 4.470 0.005 0.000 0.274 236 S C 1.345 176.007 174.600 0.104 0.000 1.329 236 S CA -0.364 57.880 58.200 0.074 0.000 1.036 236 S CB 0.628 63.874 63.200 0.077 0.000 0.919 236 S HN 0.536 nan 8.310 nan 0.000 0.515 237 N N 2.750 121.467 118.700 0.028 0.000 2.289 237 N HA -0.118 4.625 4.740 0.005 0.000 0.184 237 N C 0.839 176.437 175.510 0.146 0.000 1.016 237 N CA 1.763 54.856 53.050 0.073 0.000 0.872 237 N CB -0.145 38.381 38.487 0.065 0.000 0.973 237 N HN 0.619 nan 8.380 nan 0.000 0.433 238 D N -0.204 120.276 120.400 0.132 0.000 2.218 238 D HA -0.113 4.530 4.640 0.005 0.000 0.204 238 D C 0.912 177.280 176.300 0.113 0.000 0.976 238 D CA 0.670 54.743 54.000 0.123 0.000 0.853 238 D CB -0.027 40.835 40.800 0.104 0.000 0.939 238 D HN 0.374 nan 8.370 nan 0.000 0.481 239 I N 0.842 121.484 120.570 0.120 0.000 3.889 239 I HA 0.001 4.174 4.170 0.005 0.000 0.332 239 I C -0.653 175.558 176.117 0.157 0.000 1.493 239 I CA 0.001 61.369 61.300 0.113 0.000 1.158 239 I CB -0.296 37.758 38.000 0.089 0.000 1.117 239 I HN -0.222 nan 8.210 nan 0.000 0.411 240 D N 0.259 120.766 120.400 0.178 0.000 2.870 240 D HA -0.310 4.333 4.640 0.005 0.000 0.228 240 D C 0.096 176.553 176.300 0.262 0.000 1.147 240 D CA 0.712 54.840 54.000 0.213 0.000 0.757 240 D CB -1.834 39.081 40.800 0.192 0.000 1.091 240 D HN 0.343 nan 8.370 nan 0.000 0.429 241 F N 1.453 121.475 119.950 0.120 0.000 2.495 241 F HA 0.295 4.825 4.527 0.005 0.000 0.365 241 F C -1.652 174.173 175.800 0.042 0.000 1.090 241 F CA -1.239 56.806 58.000 0.074 0.000 1.235 241 F CB 0.846 39.879 39.000 0.056 0.000 1.119 241 F HN -0.154 nan 8.300 nan 0.000 0.562 242 P HA 0.271 nan 4.420 nan 0.000 0.278 242 P C -0.499 176.774 177.300 -0.045 0.000 1.266 242 P CA -0.377 62.595 63.100 -0.213 0.000 0.807 242 P CB 1.076 32.603 31.700 -0.287 0.000 1.094 243 G N -0.084 108.726 108.800 0.016 0.000 2.562 243 G HA2 0.574 4.537 3.960 0.005 0.000 0.275 243 G HA3 0.574 4.537 3.960 0.005 0.000 0.275 243 G C -0.961 173.921 174.900 -0.029 0.000 1.196 243 G CA -0.489 44.555 45.100 -0.094 0.000 0.908 243 G HN 0.588 nan 8.290 nan 0.000 0.524 244 F N -2.241 117.547 119.950 -0.269 0.000 2.719 244 F HA 0.717 5.246 4.527 0.004 0.000 0.309 244 F C -0.920 174.759 175.800 -0.201 0.000 1.138 244 F CA -1.667 56.196 58.000 -0.228 0.000 0.943 244 F CB 2.068 40.928 39.000 -0.234 0.000 1.304 244 F HN 0.594 nan 8.300 nan 0.000 0.445 245 M N 4.270 123.885 119.600 0.025 0.000 2.206 245 M HA 0.687 5.170 4.480 0.005 0.000 0.272 245 M C -2.036 174.275 176.300 0.017 0.000 1.012 245 M CA -0.597 54.693 55.300 -0.016 0.000 0.986 245 M CB 1.819 34.400 32.600 -0.032 0.000 1.740 245 M HN 1.001 nan 8.290 nan 0.000 0.472 246 V N 0.943 120.811 119.914 -0.076 0.000 3.102 246 V HA 0.755 4.878 4.120 0.005 0.000 0.312 246 V C -1.318 174.759 176.094 -0.028 0.000 1.135 246 V CA -0.652 61.534 62.300 -0.191 0.000 1.022 246 V CB 2.097 33.437 31.823 -0.806 0.000 1.056 246 V HN 0.932 nan 8.190 nan 0.000 0.436 247 E N 1.202 121.437 120.200 0.060 0.000 2.176 247 E HA 0.693 5.046 4.350 0.005 0.000 0.267 247 E C -0.888 175.812 176.600 0.168 0.000 0.893 247 E CA -0.721 55.745 56.400 0.109 0.000 0.761 247 E CB 2.113 31.870 29.700 0.095 0.000 1.133 247 E HN 1.069 nan 8.360 nan 0.000 0.409 248 V N 1.335 121.400 119.914 0.253 0.000 3.158 248 V HA 0.555 4.678 4.120 0.005 0.000 0.315 248 V C -2.185 174.064 176.094 0.259 0.000 1.148 248 V CA -1.901 60.578 62.300 0.300 0.000 1.042 248 V CB 1.107 33.159 31.823 0.382 0.000 1.101 248 V HN 0.583 nan 8.190 nan 0.000 0.448 249 P HA -0.103 nan 4.420 nan 0.000 0.217 249 P C 0.857 178.270 177.300 0.189 0.000 1.151 249 P CA 1.629 64.843 63.100 0.190 0.000 0.849 249 P CB 0.006 31.817 31.700 0.184 0.000 0.787 250 N N -0.942 117.908 118.700 0.250 0.000 2.314 250 N HA 0.206 4.949 4.740 0.005 0.000 0.200 250 N C 0.948 176.650 175.510 0.321 0.000 1.135 250 N CA 0.808 54.008 53.050 0.250 0.000 0.835 250 N CB 0.750 39.378 38.487 0.235 0.000 0.989 250 N HN 0.168 nan 8.380 nan 0.000 0.478 251 G N 0.179 109.157 108.800 0.297 0.000 2.346 251 G HA2 0.048 4.011 3.960 0.005 0.000 0.294 251 G HA3 0.048 4.011 3.960 0.005 0.000 0.294 251 G C -1.598 173.406 174.900 0.172 0.000 1.294 251 G CA -0.936 44.303 45.100 0.231 0.000 0.962 251 G HN 0.033 nan 8.290 nan 0.000 0.508 252 I N 0.662 121.215 120.570 -0.028 0.000 2.377 252 I HA 0.567 4.739 4.170 0.005 0.000 0.293 252 I C -0.640 175.359 176.117 -0.196 0.000 0.987 252 I CA -0.689 60.550 61.300 -0.102 0.000 1.185 252 I CB 1.459 39.294 38.000 -0.276 0.000 1.341 252 I HN 0.480 nan 8.210 nan 0.000 0.455 253 Y N 5.247 125.501 120.300 -0.077 0.000 2.570 253 Y HA 0.577 5.129 4.550 0.004 0.000 0.345 253 Y C -0.636 175.157 175.900 -0.178 0.000 1.014 253 Y CA -0.840 57.135 58.100 -0.208 0.000 1.063 253 Y CB 2.000 40.012 38.460 -0.747 0.000 1.272 253 Y HN 0.433 nan 8.280 nan 0.000 0.477 254 Y N -1.074 119.094 120.300 -0.219 0.000 2.562 254 Y HA 0.983 5.535 4.550 0.004 0.000 0.345 254 Y C -0.536 174.875 175.900 -0.815 0.000 1.045 254 Y CA -1.732 56.059 58.100 -0.516 0.000 1.028 254 Y CB 1.667 39.887 38.460 -0.400 0.000 1.297 254 Y HN 0.730 nan 8.280 nan 0.000 0.463 255 G N 1.111 108.924 108.800 -1.645 0.000 2.649 255 G HA2 0.669 4.632 3.960 0.005 0.000 0.290 255 G HA3 0.669 4.632 3.960 0.005 0.000 0.290 255 G C -2.404 171.754 174.900 -1.237 0.000 1.426 255 G CA -1.150 43.106 45.100 -1.405 0.000 0.794 255 G HN 0.559 nan 8.290 nan 0.000 0.483 256 F N 0.595 120.378 119.950 -0.278 0.000 2.576 256 F HA 0.597 5.127 4.527 0.005 0.000 0.313 256 F C -1.964 173.856 175.800 0.033 0.000 1.078 256 F CA -1.964 55.998 58.000 -0.063 0.000 0.921 256 F CB 2.981 41.980 39.000 -0.003 0.000 1.232 256 F HN 0.232 nan 8.300 nan 0.000 0.459 257 P HA 0.019 nan 4.420 nan 0.000 0.274 257 P C -0.468 176.664 177.300 -0.278 0.000 1.246 257 P CA -0.285 62.866 63.100 0.084 0.000 0.795 257 P CB 1.273 33.028 31.700 0.091 0.000 1.006 258 S N 0.685 116.306 115.700 -0.132 0.000 2.510 258 S HA 0.270 4.743 4.470 0.005 0.000 0.279 258 S C -0.786 173.716 174.600 -0.163 0.000 1.284 258 S CA -0.417 57.740 58.200 -0.071 0.000 1.059 258 S CB -1.111 62.110 63.200 0.036 0.000 0.901 258 S HN 0.203 nan 8.310 nan 0.000 0.491 259 F N 3.081 123.144 119.950 0.187 0.000 2.388 259 F HA 0.488 5.018 4.527 0.004 0.000 0.358 259 F C 1.482 177.349 175.800 0.112 0.000 1.122 259 F CA -0.145 57.955 58.000 0.166 0.000 1.056 259 F CB 1.367 40.495 39.000 0.213 0.000 1.155 259 F HN 0.867 nan 8.300 nan 0.000 0.461 260 G N 2.191 111.145 108.800 0.256 0.000 2.321 260 G HA2 -0.052 3.911 3.960 0.005 0.000 0.287 260 G HA3 -0.052 3.911 3.960 0.005 0.000 0.287 260 G C 1.040 176.008 174.900 0.112 0.000 1.018 260 G CA 0.553 45.743 45.100 0.151 0.000 0.855 260 G HN 1.765 nan 8.290 nan 0.000 0.507 261 G N -2.325 106.543 108.800 0.113 0.000 2.147 261 G HA2 -0.144 3.818 3.960 0.005 0.000 0.244 261 G HA3 -0.144 3.818 3.960 0.005 0.000 0.244 261 G C 1.898 176.849 174.900 0.084 0.000 1.005 261 G CA 1.533 46.684 45.100 0.084 0.000 0.713 261 G HN 2.273 nan 8.290 nan 0.000 0.515 262 C N -0.548 118.827 119.300 0.125 0.000 2.500 262 C HA 0.566 5.029 4.460 0.005 0.000 0.273 262 C C 1.787 176.885 174.990 0.180 0.000 1.428 262 C CA 0.204 59.288 59.018 0.111 0.000 1.766 262 C CB -1.214 26.614 27.740 0.148 0.000 1.817 262 C HN 2.461 nan 8.230 nan 0.000 0.543 263 G N 0.276 109.177 108.800 0.169 0.000 2.663 263 G HA2 0.009 3.972 3.960 0.005 0.000 0.686 263 G HA3 0.009 3.972 3.960 0.005 0.000 0.686 263 G C -0.828 174.171 174.900 0.167 0.000 1.246 263 G CA -0.228 44.965 45.100 0.155 0.000 0.795 263 G HN 1.117 nan 8.290 nan 0.000 0.627 264 L N 0.481 121.750 121.223 0.077 0.000 2.453 264 L HA 0.632 4.975 4.340 0.005 0.000 0.272 264 L C 0.746 177.649 176.870 0.055 0.000 1.182 264 L CA -0.253 54.618 54.840 0.052 0.000 0.858 264 L CB 0.482 42.499 42.059 -0.070 0.000 1.120 264 L HN 0.730 nan 8.230 nan 0.000 0.474 265 K N 5.108 125.484 120.400 -0.039 0.000 2.206 265 K HA 0.546 4.869 4.320 0.005 0.000 0.264 265 K C -1.610 174.951 176.600 -0.065 0.000 0.967 265 K CA -0.781 55.309 56.287 -0.328 0.000 0.844 265 K CB 1.521 33.538 32.500 -0.805 0.000 1.099 265 K HN 0.574 nan 8.250 nan 0.000 0.441 266 L N 2.340 123.524 121.223 -0.065 0.000 2.388 266 L HA 0.745 5.088 4.340 0.005 0.000 0.264 266 L C -1.004 175.718 176.870 -0.246 0.000 0.998 266 L CA -0.086 54.686 54.840 -0.113 0.000 0.817 266 L CB 2.314 44.414 42.059 0.069 0.000 1.338 266 L HN 0.753 nan 8.230 nan 0.000 0.414 267 G N 1.601 110.005 108.800 -0.660 0.000 2.667 267 G HA2 0.428 4.390 3.960 0.005 0.000 0.298 267 G HA3 0.428 4.390 3.960 0.005 0.000 0.298 267 G C -2.398 172.211 174.900 -0.485 0.000 1.377 267 G CA -0.389 44.276 45.100 -0.725 0.000 0.964 267 G HN 0.459 nan 8.290 nan 0.000 0.493 268 Y N 2.621 122.787 120.300 -0.223 0.000 2.385 268 Y HA 0.356 4.908 4.550 0.004 0.000 0.341 268 Y C 1.024 176.878 175.900 -0.077 0.000 0.965 268 Y CA -1.706 56.222 58.100 -0.287 0.000 1.180 268 Y CB 1.419 39.793 38.460 -0.144 0.000 1.139 268 Y HN 0.616 nan 8.280 nan 0.000 0.502 269 N N 2.345 121.071 118.700 0.044 0.000 2.336 269 N HA -0.137 4.606 4.740 0.005 0.000 0.177 269 N C 1.143 176.530 175.510 -0.205 0.000 1.018 269 N CA 1.633 54.726 53.050 0.071 0.000 0.878 269 N CB 0.286 38.822 38.487 0.081 0.000 0.997 269 N HN 0.729 nan 8.380 nan 0.000 0.433 270 T N -2.323 111.963 114.554 -0.447 0.000 3.085 270 T HA 0.068 4.421 4.350 0.005 0.000 0.263 270 T C 0.431 174.853 174.700 -0.463 0.000 1.127 270 T CA 0.097 61.950 62.100 -0.410 0.000 1.103 270 T CB -0.312 68.385 68.868 -0.285 0.000 0.921 270 T HN 0.166 nan 8.240 nan 0.000 0.510 271 F N 0.797 120.194 119.950 -0.922 0.000 2.551 271 F HA 0.713 5.243 4.527 0.004 0.000 0.316 271 F C -0.178 175.345 175.800 -0.462 0.000 1.089 271 F CA -0.682 56.922 58.000 -0.659 0.000 0.915 271 F CB 1.810 40.392 39.000 -0.698 0.000 1.186 271 F HN 0.228 nan 8.300 nan 0.000 0.456 272 G N 3.628 111.499 108.800 -1.549 0.000 2.579 272 G HA2 0.437 4.400 3.960 0.005 0.000 0.292 272 G HA3 0.437 4.400 3.960 0.005 0.000 0.292 272 G C -2.237 172.133 174.900 -0.884 0.000 1.484 272 G CA -0.987 43.413 45.100 -1.166 0.000 0.813 272 G HN 0.601 nan 8.290 nan 0.000 0.515 273 Q N 0.760 120.173 119.800 -0.644 0.000 2.288 273 Q HA 0.397 4.739 4.340 0.005 0.000 0.254 273 Q C 0.131 175.953 176.000 -0.296 0.000 0.932 273 Q CA 0.040 55.594 55.803 -0.416 0.000 0.902 273 Q CB 1.232 29.692 28.738 -0.464 0.000 1.203 273 Q HN 0.409 nan 8.270 nan 0.000 0.415 274 K N 2.608 122.829 120.400 -0.299 0.000 2.379 274 K HA 0.343 4.666 4.320 0.005 0.000 0.284 274 K C -0.273 176.151 176.600 -0.293 0.000 1.044 274 K CA -0.079 55.932 56.287 -0.460 0.000 0.974 274 K CB 0.150 32.418 32.500 -0.385 0.000 0.962 274 K HN 0.536 nan 8.250 nan 0.000 0.474 275 I N -1.966 118.426 120.570 -0.298 0.000 3.467 275 I HA 0.430 4.602 4.170 0.005 0.000 0.314 275 I C -1.145 174.859 176.117 -0.188 0.000 1.177 275 I CA -0.896 60.290 61.300 -0.190 0.000 0.943 275 I CB 1.683 39.594 38.000 -0.149 0.000 1.338 275 I HN 0.354 nan 8.210 nan 0.000 0.482 276 D N 1.775 122.087 120.400 -0.147 0.000 2.375 276 D HA 0.402 5.044 4.640 0.005 0.000 0.247 276 D C -2.081 174.097 176.300 -0.203 0.000 1.061 276 D CA -1.990 51.915 54.000 -0.158 0.000 0.834 276 D CB 2.860 43.606 40.800 -0.090 0.000 1.247 276 D HN 0.422 nan 8.370 nan 0.000 0.489 277 P HA -0.115 nan 4.420 nan 0.000 0.221 277 P C 0.394 177.562 177.300 -0.219 0.000 1.145 277 P CA 0.907 63.662 63.100 -0.576 0.000 0.795 277 P CB 0.586 31.387 31.700 -1.497 0.000 0.775 278 D N -0.884 119.487 120.400 -0.048 0.000 2.354 278 D HA 0.001 4.644 4.640 0.005 0.000 0.209 278 D C 1.430 177.783 176.300 0.088 0.000 1.015 278 D CA 1.195 55.284 54.000 0.148 0.000 0.867 278 D CB 0.074 40.990 40.800 0.192 0.000 0.933 278 D HN 0.338 nan 8.370 nan 0.000 0.520 279 T N -2.132 112.437 114.554 0.026 0.000 3.111 279 T HA 0.240 4.593 4.350 0.005 0.000 0.284 279 T C 0.747 175.457 174.700 0.017 0.000 0.983 279 T CA -0.436 61.679 62.100 0.026 0.000 0.900 279 T CB 0.194 69.071 68.868 0.015 0.000 1.132 279 T HN 0.007 nan 8.240 nan 0.000 0.531 280 I N 2.446 123.017 120.570 0.001 0.000 2.692 280 I HA 0.232 4.405 4.170 0.005 0.000 0.284 280 I C 0.018 176.161 176.117 0.042 0.000 1.159 280 I CA -0.333 60.972 61.300 0.008 0.000 1.423 280 I CB 0.626 38.609 38.000 -0.029 0.000 1.380 280 I HN 0.237 nan 8.210 nan 0.000 0.580 281 N N 6.171 124.915 118.700 0.073 0.000 2.406 281 N HA 0.197 4.940 4.740 0.005 0.000 0.251 281 N C 0.102 175.666 175.510 0.090 0.000 1.069 281 N CA -0.542 52.551 53.050 0.072 0.000 0.947 281 N CB 0.522 39.046 38.487 0.062 0.000 1.111 281 N HN 0.542 nan 8.380 nan 0.000 0.497 282 R N 1.962 122.504 120.500 0.070 0.000 2.423 282 R HA 0.017 4.360 4.340 0.005 0.000 0.248 282 R C -0.260 176.103 176.300 0.105 0.000 1.019 282 R CA 0.142 56.294 56.100 0.087 0.000 1.119 282 R CB -0.007 30.328 30.300 0.059 0.000 1.176 282 R HN 0.625 nan 8.270 nan 0.000 0.526 283 E N 1.175 121.434 120.200 0.098 0.000 2.146 283 E HA 0.061 4.414 4.350 0.005 0.000 0.282 283 E C -1.143 175.550 176.600 0.155 0.000 0.989 283 E CA -0.657 55.809 56.400 0.110 0.000 0.799 283 E CB 0.651 30.386 29.700 0.058 0.000 1.088 283 E HN -0.030 nan 8.360 nan 0.000 0.397 284 F N 4.253 124.240 119.950 0.062 0.000 2.495 284 F HA 0.383 4.913 4.527 0.005 0.000 0.365 284 F C 1.188 177.032 175.800 0.073 0.000 1.090 284 F CA 1.385 59.433 58.000 0.079 0.000 1.235 284 F CB 0.822 39.859 39.000 0.061 0.000 1.119 284 F HN 0.710 nan 8.300 nan 0.000 0.562 285 G N 3.369 111.884 108.800 -0.475 0.000 2.195 285 G HA2 -0.276 3.686 3.960 0.005 0.000 0.224 285 G HA3 -0.276 3.686 3.960 0.005 0.000 0.224 285 G C 0.730 175.565 174.900 -0.108 0.000 0.990 285 G CA 0.273 45.229 45.100 -0.240 0.000 0.639 285 G HN 1.450 nan 8.290 nan 0.000 0.514 286 V N -2.600 117.250 119.914 -0.107 0.000 2.913 286 V HA 0.333 4.456 4.120 0.005 0.000 0.260 286 V C 1.036 176.951 176.094 -0.299 0.000 1.098 286 V CA 0.955 63.137 62.300 -0.197 0.000 1.121 286 V CB -0.734 30.928 31.823 -0.268 0.000 0.714 286 V HN 0.415 nan 8.190 nan 0.000 0.487 287 Y N 1.190 121.438 120.300 -0.086 0.000 2.335 287 Y HA 0.548 5.101 4.550 0.005 0.000 0.338 287 Y C -1.472 174.391 175.900 -0.061 0.000 0.977 287 Y CA -2.422 55.650 58.100 -0.047 0.000 1.114 287 Y CB 1.865 40.311 38.460 -0.024 0.000 1.182 287 Y HN -0.079 nan 8.280 nan 0.000 0.463 288 P HA -0.104 nan 4.420 nan 0.000 0.228 288 P C 0.173 177.520 177.300 0.078 0.000 1.151 288 P CA 1.158 64.298 63.100 0.066 0.000 0.770 288 P CB 0.471 32.204 31.700 0.055 0.000 0.786 289 E N -0.031 120.242 120.200 0.121 0.000 2.216 289 E HA -0.114 4.239 4.350 0.005 0.000 0.192 289 E C 1.631 178.303 176.600 0.119 0.000 0.988 289 E CA 0.664 57.139 56.400 0.126 0.000 0.834 289 E CB -0.606 29.203 29.700 0.181 0.000 0.772 289 E HN 0.178 nan 8.360 nan 0.000 0.479 290 D N 0.887 121.301 120.400 0.024 0.000 2.160 290 D HA -0.246 4.397 4.640 0.005 0.000 0.189 290 D C 1.845 178.140 176.300 -0.010 0.000 1.003 290 D CA 1.548 55.447 54.000 -0.168 0.000 0.846 290 D CB -0.132 40.252 40.800 -0.694 0.000 0.949 290 D HN 0.291 nan 8.370 nan 0.000 0.446 291 E N -0.097 120.123 120.200 0.034 0.000 2.140 291 E HA -0.086 4.267 4.350 0.005 0.000 0.191 291 E C 2.042 178.781 176.600 0.232 0.000 0.973 291 E CA 0.845 57.433 56.400 0.312 0.000 0.829 291 E CB 0.152 30.056 29.700 0.340 0.000 0.781 291 E HN 0.226 nan 8.360 nan 0.000 0.466 292 S N 0.461 116.243 115.700 0.137 0.000 2.368 292 S HA -0.185 4.288 4.470 0.005 0.000 0.225 292 S C 1.688 176.334 174.600 0.077 0.000 1.030 292 S CA 1.524 59.778 58.200 0.091 0.000 0.999 292 S CB -0.703 62.533 63.200 0.061 0.000 0.844 292 S HN 0.312 nan 8.310 nan 0.000 0.459 293 N N 1.340 120.101 118.700 0.101 0.000 2.166 293 N HA 0.037 4.780 4.740 0.005 0.000 0.186 293 N C 1.756 177.323 175.510 0.095 0.000 1.019 293 N CA 1.404 54.494 53.050 0.067 0.000 0.856 293 N CB -0.343 38.225 38.487 0.135 0.000 0.993 293 N HN 0.393 nan 8.380 nan 0.000 0.426 294 L N 0.627 121.948 121.223 0.164 0.000 2.023 294 L HA -0.083 4.260 4.340 0.005 0.000 0.205 294 L C 2.312 179.173 176.870 -0.015 0.000 1.073 294 L CA 1.079 56.006 54.840 0.145 0.000 0.745 294 L CB -0.378 41.865 42.059 0.306 0.000 0.900 294 L HN 0.107 nan 8.230 nan 0.000 0.435 295 R N 0.172 120.640 120.500 -0.054 0.000 2.152 295 R HA -0.110 4.233 4.340 0.005 0.000 0.232 295 R C 2.383 178.620 176.300 -0.105 0.000 1.117 295 R CA 1.108 57.117 56.100 -0.152 0.000 0.981 295 R CB -0.437 29.811 30.300 -0.087 0.000 0.870 295 R HN 0.364 nan 8.270 nan 0.000 0.451 296 A N 0.691 123.480 122.820 -0.051 0.000 1.933 296 A HA -0.191 4.132 4.320 0.005 0.000 0.218 296 A C 1.888 179.413 177.584 -0.097 0.000 1.175 296 A CA 1.060 53.057 52.037 -0.066 0.000 0.628 296 A CB -0.480 18.501 19.000 -0.031 0.000 0.814 296 A HN 0.378 nan 8.150 nan 0.000 0.444 297 F N 0.383 120.183 119.950 -0.251 0.000 2.149 297 F HA -0.015 4.514 4.527 0.004 0.000 0.294 297 F C 1.895 177.604 175.800 -0.152 0.000 1.095 297 F CA 1.430 59.255 58.000 -0.292 0.000 1.276 297 F CB -0.227 38.347 39.000 -0.709 0.000 1.023 297 F HN 0.120 nan 8.300 nan 0.000 0.480 298 L N 0.725 121.909 121.223 -0.064 0.000 2.012 298 L HA -0.240 4.102 4.340 0.005 0.000 0.210 298 L C 2.568 179.282 176.870 -0.260 0.000 1.073 298 L CA 2.081 56.819 54.840 -0.170 0.000 0.748 298 L CB -1.192 40.712 42.059 -0.259 0.000 0.891 298 L HN 0.316 nan 8.230 nan 0.000 0.431 299 E N 0.196 120.249 120.200 -0.245 0.000 2.209 299 E HA -0.291 4.062 4.350 0.005 0.000 0.196 299 E C 1.855 178.272 176.600 -0.305 0.000 0.993 299 E CA 1.522 57.783 56.400 -0.231 0.000 0.819 299 E CB -0.131 29.459 29.700 -0.182 0.000 0.745 299 E HN 0.494 nan 8.360 nan 0.000 0.477 300 E N 0.063 119.994 120.200 -0.449 0.000 2.127 300 E HA -0.046 4.307 4.350 0.005 0.000 0.191 300 E C 1.091 177.167 176.600 -0.873 0.000 0.964 300 E CA 0.854 56.839 56.400 -0.691 0.000 0.832 300 E CB -0.055 29.098 29.700 -0.913 0.000 0.790 300 E HN 0.408 nan 8.360 nan 0.000 0.465 301 Y N -0.837 119.130 120.300 -0.555 0.000 2.524 301 Y HA 0.405 4.958 4.550 0.004 0.000 0.270 301 Y C 0.705 176.429 175.900 -0.293 0.000 1.094 301 Y CA 0.303 58.089 58.100 -0.523 0.000 1.276 301 Y CB 0.638 38.581 38.460 -0.861 0.000 1.130 301 Y HN -0.073 nan 8.280 nan 0.000 0.536 302 M N 1.544 121.067 119.600 -0.128 0.000 3.269 302 M HA 0.235 4.718 4.480 0.005 0.000 0.340 302 M C -2.189 174.068 176.300 -0.072 0.000 1.662 302 M CA -1.170 54.148 55.300 0.030 0.000 0.547 302 M CB 1.440 34.094 32.600 0.091 0.000 1.449 302 M HN -0.172 nan 8.290 nan 0.000 0.459 303 P HA -0.162 nan 4.420 nan 0.000 0.217 303 P C 1.258 178.519 177.300 -0.064 0.000 1.148 303 P CA 1.747 64.789 63.100 -0.097 0.000 0.828 303 P CB 0.085 31.731 31.700 -0.090 0.000 0.783 304 G N -0.478 108.357 108.800 0.057 0.000 2.848 304 G HA2 0.111 4.074 3.960 0.005 0.000 0.208 304 G HA3 0.111 4.074 3.960 0.005 0.000 0.208 304 G C 1.236 176.033 174.900 -0.172 0.000 1.152 304 G CA 0.544 45.712 45.100 0.114 0.000 0.789 304 G HN 0.438 nan 8.290 nan 0.000 0.531 305 A N -0.049 122.445 122.820 -0.543 0.000 2.594 305 A HA 0.337 4.659 4.320 0.005 0.000 0.287 305 A C 0.808 178.178 177.584 -0.357 0.000 1.227 305 A CA -0.457 51.181 52.037 -0.665 0.000 0.952 305 A CB -0.306 17.984 19.000 -1.183 0.000 1.161 305 A HN 0.317 nan 8.150 nan 0.000 0.524 306 N N 0.526 119.069 118.700 -0.262 0.000 2.558 306 N HA 0.240 4.983 4.740 0.005 0.000 0.281 306 N C 0.723 176.176 175.510 -0.095 0.000 1.219 306 N CA 0.059 52.956 53.050 -0.255 0.000 0.942 306 N CB 0.119 38.474 38.487 -0.220 0.000 1.241 306 N HN 0.431 nan 8.380 nan 0.000 0.511 307 G N -0.057 108.743 108.800 -0.000 0.000 2.509 307 G HA2 0.047 4.009 3.960 0.005 0.000 0.269 307 G HA3 0.047 4.009 3.960 0.005 0.000 0.269 307 G C -0.347 174.658 174.900 0.176 0.000 1.416 307 G CA -0.421 44.721 45.100 0.070 0.000 1.052 307 G HN 0.363 nan 8.290 nan 0.000 0.542 308 E N -0.873 119.402 120.200 0.125 0.000 2.414 308 E HA 0.046 4.399 4.350 0.005 0.000 0.263 308 E C -0.312 176.362 176.600 0.123 0.000 1.000 308 E CA -0.501 55.970 56.400 0.119 0.000 0.914 308 E CB 0.587 30.322 29.700 0.059 0.000 0.948 308 E HN 0.230 nan 8.360 nan 0.000 0.444 309 L N 5.051 126.323 121.223 0.082 0.000 2.477 309 L HA 0.017 4.360 4.340 0.005 0.000 0.272 309 L C 0.567 177.347 176.870 -0.149 0.000 1.157 309 L CA 0.825 55.577 54.840 -0.147 0.000 0.889 309 L CB 0.462 42.444 42.059 -0.128 0.000 1.158 309 L HN 0.546 nan 8.230 nan 0.000 0.473 310 K N 4.265 124.547 120.400 -0.196 0.000 2.202 310 K HA 0.184 4.507 4.320 0.005 0.000 0.201 310 K C 0.328 176.812 176.600 -0.193 0.000 1.051 310 K CA 0.325 56.529 56.287 -0.137 0.000 0.977 310 K CB 0.364 32.814 32.500 -0.084 0.000 0.792 310 K HN 0.611 nan 8.250 nan 0.000 0.469 311 R N -0.280 120.071 120.500 -0.248 0.000 2.634 311 R HA 0.346 4.689 4.340 0.005 0.000 0.263 311 R C -1.757 174.346 176.300 -0.329 0.000 1.060 311 R CA -0.563 55.374 56.100 -0.272 0.000 0.898 311 R CB 1.830 31.887 30.300 -0.405 0.000 1.253 311 R HN 0.154 nan 8.270 nan 0.000 0.461 312 G N 0.728 109.285 108.800 -0.404 0.000 2.574 312 G HA2 0.794 4.757 3.960 0.005 0.000 0.299 312 G HA3 0.794 4.757 3.960 0.005 0.000 0.299 312 G C -1.722 173.072 174.900 -0.178 0.000 1.298 312 G CA -0.328 44.351 45.100 -0.703 0.000 0.952 312 G HN 0.697 nan 8.290 nan 0.000 0.477 313 A N -0.056 122.765 122.820 0.001 0.000 2.549 313 A HA 0.773 5.096 4.320 0.005 0.000 0.297 313 A C -1.350 176.375 177.584 0.236 0.000 1.061 313 A CA -0.532 51.598 52.037 0.154 0.000 0.690 313 A CB 2.010 21.084 19.000 0.124 0.000 1.287 313 A HN 1.277 nan 8.150 nan 0.000 0.402 314 V N 0.889 120.952 119.914 0.249 0.000 2.409 314 V HA 0.600 4.723 4.120 0.005 0.000 0.291 314 V C -0.029 176.182 176.094 0.195 0.000 1.020 314 V CA -0.471 61.947 62.300 0.197 0.000 0.848 314 V CB 0.780 32.711 31.823 0.181 0.000 0.990 314 V HN 1.262 nan 8.190 nan 0.000 0.430 315 C N 6.300 125.628 119.300 0.047 0.000 3.161 315 C HA 0.856 5.319 4.460 0.005 0.000 0.330 315 C C -0.756 174.231 174.990 -0.006 0.000 1.396 315 C CA -0.674 58.349 59.018 0.009 0.000 1.536 315 C CB 2.039 29.644 27.740 -0.225 0.000 1.978 315 C HN 0.881 nan 8.230 nan 0.000 0.454 316 M N 2.729 122.356 119.600 0.045 0.000 2.464 316 M HA 0.498 4.981 4.480 0.005 0.000 0.308 316 M C -1.594 174.839 176.300 0.222 0.000 1.127 316 M CA -0.366 54.963 55.300 0.047 0.000 0.913 316 M CB 1.907 34.512 32.600 0.008 0.000 1.689 316 M HN 0.580 nan 8.290 nan 0.000 0.445 317 Y N 0.343 120.674 120.300 0.051 0.000 2.457 317 Y HA 0.583 5.135 4.550 0.005 0.000 0.333 317 Y C 0.216 176.189 175.900 0.121 0.000 1.119 317 Y CA -1.537 56.607 58.100 0.074 0.000 1.143 317 Y CB 2.040 40.518 38.460 0.031 0.000 1.230 317 Y HN 0.495 nan 8.280 nan 0.000 0.469 318 T N 3.531 118.251 114.554 0.277 0.000 2.963 318 T HA 0.350 4.703 4.350 0.005 0.000 0.328 318 T C -0.446 174.359 174.700 0.176 0.000 1.048 318 T CA -0.917 61.301 62.100 0.197 0.000 1.033 318 T CB 0.234 69.185 68.868 0.138 0.000 1.010 318 T HN 0.319 nan 8.240 nan 0.000 0.469 319 K N 2.230 122.767 120.400 0.228 0.000 2.118 319 K HA 0.627 4.950 4.320 0.005 0.000 0.267 319 K C 0.734 177.403 176.600 0.116 0.000 0.991 319 K CA -0.803 55.583 56.287 0.165 0.000 0.916 319 K CB 1.063 33.671 32.500 0.180 0.000 1.041 319 K HN 0.593 nan 8.250 nan 0.000 0.455 320 T N -1.379 113.222 114.554 0.078 0.000 2.936 320 T HA 0.287 4.640 4.350 0.005 0.000 0.282 320 T C 1.442 176.169 174.700 0.045 0.000 1.003 320 T CA -0.929 61.204 62.100 0.055 0.000 1.005 320 T CB 0.638 69.538 68.868 0.053 0.000 1.097 320 T HN 0.419 nan 8.240 nan 0.000 0.532 321 L N 0.615 121.858 121.223 0.035 0.000 2.083 321 L HA -0.049 4.294 4.340 0.005 0.000 0.209 321 L C 2.053 178.921 176.870 -0.003 0.000 1.083 321 L CA 1.783 56.637 54.840 0.023 0.000 0.752 321 L CB -0.554 41.519 42.059 0.023 0.000 0.899 321 L HN 0.828 nan 8.230 nan 0.000 0.433 322 D N -1.595 118.800 120.400 -0.009 0.000 2.349 322 D HA -0.067 4.575 4.640 0.005 0.000 0.214 322 D C 0.498 176.647 176.300 -0.252 0.000 1.063 322 D CA -0.094 53.862 54.000 -0.072 0.000 0.847 322 D CB -0.106 40.716 40.800 0.037 0.000 0.933 322 D HN 0.275 nan 8.370 nan 0.000 0.513 323 E N -0.561 119.566 120.200 -0.121 0.000 2.971 323 E HA -0.211 4.142 4.350 0.005 0.000 0.278 323 E C -0.466 176.115 176.600 -0.031 0.000 1.009 323 E CA 0.635 56.985 56.400 -0.084 0.000 0.862 323 E CB -1.189 28.427 29.700 -0.140 0.000 1.436 323 E HN 0.572 nan 8.360 nan 0.000 0.434 324 H N -0.806 118.366 119.070 0.171 0.000 2.533 324 H HA 0.325 4.884 4.556 0.004 0.000 0.343 324 H C 0.707 176.152 175.328 0.195 0.000 1.160 324 H CA -0.605 55.552 56.048 0.181 0.000 1.218 324 H CB 0.514 30.361 29.762 0.142 0.000 1.566 324 H HN -0.137 nan 8.280 nan 0.000 0.522 325 F N 0.549 120.665 119.950 0.277 0.000 2.472 325 F HA 0.191 4.721 4.527 0.004 0.000 0.312 325 F C 1.040 176.756 175.800 -0.141 0.000 1.256 325 F CA -0.447 57.390 58.000 -0.272 0.000 1.275 325 F CB 0.035 38.554 39.000 -0.801 0.000 1.228 325 F HN 0.241 nan 8.300 nan 0.000 0.567 326 I N 2.485 122.959 120.570 -0.160 0.000 2.448 326 I HA 0.345 4.518 4.170 0.005 0.000 0.281 326 I C -1.000 175.043 176.117 -0.124 0.000 1.027 326 I CA -0.056 61.199 61.300 -0.076 0.000 1.111 326 I CB 1.002 38.942 38.000 -0.100 0.000 1.236 326 I HN 0.309 nan 8.210 nan 0.000 0.452 327 I N 5.612 126.181 120.570 -0.001 0.000 2.503 327 I HA 0.471 4.644 4.170 0.005 0.000 0.282 327 I C -1.104 175.042 176.117 0.047 0.000 1.059 327 I CA -0.188 61.114 61.300 0.003 0.000 1.081 327 I CB 1.522 39.512 38.000 -0.017 0.000 1.210 327 I HN 0.469 nan 8.210 nan 0.000 0.450 328 D N 4.649 125.061 120.400 0.019 0.000 2.725 328 D HA 0.446 5.089 4.640 0.005 0.000 0.292 328 D C -1.253 175.057 176.300 0.016 0.000 1.288 328 D CA -0.396 53.617 54.000 0.021 0.000 0.784 328 D CB 1.897 42.707 40.800 0.016 0.000 1.308 328 D HN 0.189 nan 8.370 nan 0.000 0.429 329 L N 1.316 122.554 121.223 0.026 0.000 2.439 329 L HA 0.247 4.590 4.340 0.005 0.000 0.261 329 L C 0.729 177.642 176.870 0.071 0.000 1.153 329 L CA -0.668 54.202 54.840 0.050 0.000 0.808 329 L CB 0.650 42.739 42.059 0.050 0.000 1.126 329 L HN 0.438 nan 8.230 nan 0.000 0.460 330 H N 4.647 123.722 119.070 0.008 0.000 2.929 330 H HA 0.044 4.603 4.556 0.005 0.000 0.317 330 H C -1.725 173.594 175.328 -0.016 0.000 1.031 330 H CA -1.791 54.264 56.048 0.011 0.000 1.466 330 H CB 1.311 31.112 29.762 0.066 0.000 1.482 330 H HN 0.327 nan 8.280 nan 0.000 0.561 331 P HA -0.176 nan 4.420 nan 0.000 0.218 331 P C 0.368 177.720 177.300 0.087 0.000 1.146 331 P CA 1.474 64.621 63.100 0.079 0.000 0.820 331 P CB 0.425 32.120 31.700 -0.008 0.000 0.778 332 E N -2.116 118.188 120.200 0.174 0.000 2.460 332 E HA 0.034 4.387 4.350 0.005 0.000 0.200 332 E C 0.208 176.404 176.600 -0.673 0.000 1.011 332 E CA 0.132 56.345 56.400 -0.311 0.000 0.912 332 E CB 0.130 29.532 29.700 -0.496 0.000 0.953 332 E HN 0.482 nan 8.360 nan 0.000 0.494 333 H N 0.074 119.102 119.070 -0.070 0.000 3.078 333 H HA 0.113 4.672 4.556 0.005 0.000 0.319 333 H C 0.570 175.889 175.328 -0.015 0.000 0.995 333 H CA -0.348 55.630 56.048 -0.115 0.000 1.417 333 H CB 1.660 31.250 29.762 -0.286 0.000 1.598 333 H HN 0.017 nan 8.280 nan 0.000 0.515 334 S N 1.854 117.603 115.700 0.083 0.000 2.507 334 S HA -0.167 4.306 4.470 0.005 0.000 0.235 334 S C 1.128 175.764 174.600 0.059 0.000 0.988 334 S CA 0.802 59.039 58.200 0.062 0.000 0.944 334 S CB -0.138 63.085 63.200 0.038 0.000 0.762 334 S HN 0.620 nan 8.310 nan 0.000 0.526 335 N N 0.981 119.719 118.700 0.064 0.000 2.276 335 N HA 0.142 4.885 4.740 0.005 0.000 0.212 335 N C -0.486 175.037 175.510 0.022 0.000 1.127 335 N CA -0.201 52.871 53.050 0.037 0.000 0.834 335 N CB 0.147 38.651 38.487 0.029 0.000 1.014 335 N HN 0.329 nan 8.380 nan 0.000 0.491 336 V N 0.680 120.622 119.914 0.047 0.000 2.531 336 V HA 0.426 4.549 4.120 0.005 0.000 0.301 336 V C -0.506 175.622 176.094 0.057 0.000 1.034 336 V CA -0.933 61.386 62.300 0.031 0.000 0.865 336 V CB 2.130 33.973 31.823 0.034 0.000 0.995 336 V HN -0.077 nan 8.190 nan 0.000 0.424 337 V N 5.522 125.446 119.914 0.016 0.000 2.513 337 V HA 0.573 4.695 4.120 0.005 0.000 0.299 337 V C -0.442 175.652 176.094 -0.001 0.000 1.035 337 V CA -0.621 61.687 62.300 0.013 0.000 0.889 337 V CB 1.966 33.788 31.823 -0.001 0.000 0.988 337 V HN 0.585 nan 8.190 nan 0.000 0.440 338 I N 3.406 123.976 120.570 -0.000 0.000 2.404 338 I HA 0.748 4.921 4.170 0.005 0.000 0.293 338 I C 0.212 176.328 176.117 -0.002 0.000 0.992 338 I CA -0.642 60.651 61.300 -0.013 0.000 1.149 338 I CB 1.613 39.589 38.000 -0.040 0.000 1.315 338 I HN 0.743 nan 8.210 nan 0.000 0.446 339 A N 5.132 127.970 122.820 0.030 0.000 2.410 339 A HA 0.911 5.234 4.320 0.005 0.000 0.289 339 A C -0.424 177.221 177.584 0.101 0.000 1.200 339 A CA -0.292 51.804 52.037 0.098 0.000 0.751 339 A CB 1.136 20.252 19.000 0.194 0.000 1.161 339 A HN 0.942 nan 8.150 nan 0.000 0.459 340 A N 0.910 123.609 122.820 -0.202 0.000 2.588 340 A HA 0.839 5.161 4.320 0.005 0.000 0.290 340 A C 0.678 177.930 177.584 -0.553 0.000 1.136 340 A CA -0.026 51.879 52.037 -0.220 0.000 0.681 340 A CB 0.162 19.127 19.000 -0.059 0.000 1.282 340 A HN 2.572 nan 8.150 nan 0.000 0.421 341 G N -1.122 107.528 108.800 -0.250 0.000 2.366 341 G HA2 -0.210 3.753 3.960 0.005 0.000 0.299 341 G HA3 -0.210 3.753 3.960 0.005 0.000 0.299 341 G C 0.136 174.885 174.900 -0.251 0.000 1.020 341 G CA 0.740 45.739 45.100 -0.169 0.000 1.026 341 G HN 1.002 nan 8.290 nan 0.000 0.512 342 F N 0.884 120.792 119.950 -0.070 0.000 2.771 342 F HA 0.144 4.673 4.527 0.004 0.000 0.299 342 F C 2.003 177.767 175.800 -0.060 0.000 1.177 342 F CA 0.774 58.605 58.000 -0.283 0.000 1.450 342 F CB 0.026 38.683 39.000 -0.571 0.000 1.114 342 F HN 0.357 nan 8.300 nan 0.000 0.587 343 S N 0.440 116.211 115.700 0.118 0.000 3.425 343 S HA -0.206 4.267 4.470 0.005 0.000 0.377 343 S C 1.643 176.187 174.600 -0.092 0.000 0.989 343 S CA 0.662 58.917 58.200 0.092 0.000 1.183 343 S CB -1.846 61.462 63.200 0.180 0.000 0.908 343 S HN 1.030 nan 8.310 nan 0.000 0.472 344 G N 0.618 109.215 108.800 -0.340 0.000 2.179 344 G HA2 -0.334 3.629 3.960 0.005 0.000 0.260 344 G HA3 -0.334 3.629 3.960 0.005 0.000 0.260 344 G C -0.077 174.569 174.900 -0.424 0.000 0.977 344 G CA 0.986 45.465 45.100 -1.035 0.000 0.641 344 G HN 1.551 nan 8.290 nan 0.000 0.533 345 H N -3.468 115.543 119.070 -0.098 0.000 2.750 345 H HA 0.555 5.113 4.556 0.005 0.000 0.239 345 H C 1.474 177.059 175.328 0.428 0.000 1.210 345 H CA 0.448 56.566 56.048 0.117 0.000 0.936 345 H CB 0.273 30.124 29.762 0.148 0.000 2.074 345 H HN 0.333 nan 8.280 nan 0.000 0.622 346 G N -0.338 108.489 108.800 0.045 0.000 2.921 346 G HA2 -0.085 3.878 3.960 0.005 0.000 0.213 346 G HA3 -0.085 3.878 3.960 0.005 0.000 0.213 346 G C 0.873 175.718 174.900 -0.091 0.000 1.143 346 G CA -0.118 44.917 45.100 -0.109 0.000 0.764 346 G HN 0.384 nan 8.290 nan 0.000 0.542 347 F N 2.840 122.736 119.950 -0.090 0.000 2.134 347 F HA -0.087 4.442 4.527 0.004 0.000 0.299 347 F C 2.828 178.653 175.800 0.041 0.000 1.097 347 F CA 1.953 59.915 58.000 -0.064 0.000 1.264 347 F CB 0.142 39.104 39.000 -0.063 0.000 1.001 347 F HN 0.218 nan 8.300 nan 0.000 0.479 348 K N -0.899 119.547 120.400 0.076 0.000 2.218 348 K HA -0.231 4.091 4.320 0.005 0.000 0.205 348 K C 1.555 178.121 176.600 -0.058 0.000 1.046 348 K CA 2.071 58.353 56.287 -0.009 0.000 0.933 348 K CB -1.015 31.354 32.500 -0.220 0.000 0.728 348 K HN 0.309 nan 8.250 nan 0.000 0.454 349 F N 2.133 122.100 119.950 0.029 0.000 2.754 349 F HA 0.065 4.595 4.527 0.005 0.000 0.297 349 F C 2.491 178.140 175.800 -0.251 0.000 1.122 349 F CA 0.511 58.472 58.000 -0.065 0.000 1.400 349 F CB 0.032 39.035 39.000 0.005 0.000 1.117 349 F HN 0.143 nan 8.300 nan 0.000 0.587 350 S N 0.071 115.640 115.700 -0.218 0.000 2.392 350 S HA -0.297 4.175 4.470 0.005 0.000 0.232 350 S C 2.256 176.647 174.600 -0.349 0.000 1.041 350 S CA 1.710 59.680 58.200 -0.384 0.000 1.026 350 S CB -1.223 61.601 63.200 -0.626 0.000 0.845 350 S HN 0.463 nan 8.310 nan 0.000 0.465 351 S N 2.086 117.467 115.700 -0.531 0.000 2.355 351 S HA 0.066 4.539 4.470 0.005 0.000 0.222 351 S C 2.163 176.489 174.600 -0.456 0.000 1.031 351 S CA 0.961 58.712 58.200 -0.748 0.000 0.993 351 S CB -1.648 60.524 63.200 -1.713 0.000 0.859 351 S HN 0.700 nan 8.310 nan 0.000 0.453 352 G N 1.192 109.776 108.800 -0.360 0.000 2.408 352 G HA2 -0.079 3.883 3.960 0.005 0.000 0.217 352 G HA3 -0.079 3.883 3.960 0.005 0.000 0.217 352 G C 1.443 176.191 174.900 -0.253 0.000 1.150 352 G CA 0.893 45.860 45.100 -0.223 0.000 0.776 352 G HN 0.474 nan 8.290 nan 0.000 0.542 353 V N 1.542 121.324 119.914 -0.220 0.000 2.515 353 V HA -0.052 4.071 4.120 0.005 0.000 0.250 353 V C 3.103 179.064 176.094 -0.221 0.000 1.058 353 V CA 1.809 63.978 62.300 -0.218 0.000 1.064 353 V CB -0.851 30.835 31.823 -0.228 0.000 0.675 353 V HN 0.431 nan 8.190 nan 0.000 0.461 354 G N -0.359 108.289 108.800 -0.253 0.000 2.440 354 G HA2 -0.316 3.647 3.960 0.005 0.000 0.218 354 G HA3 -0.316 3.647 3.960 0.005 0.000 0.218 354 G C 1.517 176.302 174.900 -0.192 0.000 1.154 354 G CA 1.027 45.984 45.100 -0.239 0.000 0.767 354 G HN 0.598 nan 8.290 nan 0.000 0.552 355 E N -0.066 120.017 120.200 -0.195 0.000 2.077 355 E HA -0.100 4.253 4.350 0.005 0.000 0.193 355 E C 2.589 179.098 176.600 -0.151 0.000 0.989 355 E CA 1.126 57.440 56.400 -0.143 0.000 0.800 355 E CB -0.131 29.503 29.700 -0.109 0.000 0.746 355 E HN 0.229 nan 8.360 nan 0.000 0.452 356 V N 1.403 121.172 119.914 -0.242 0.000 2.295 356 V HA -0.271 3.852 4.120 0.005 0.000 0.246 356 V C 2.493 178.523 176.094 -0.106 0.000 1.049 356 V CA 1.619 63.794 62.300 -0.209 0.000 1.024 356 V CB -0.455 31.213 31.823 -0.257 0.000 0.648 356 V HN 0.362 nan 8.190 nan 0.000 0.447 357 L N 0.732 121.890 121.223 -0.108 0.000 2.083 357 L HA -0.178 4.165 4.340 0.005 0.000 0.209 357 L C 2.755 179.587 176.870 -0.064 0.000 1.083 357 L CA 1.896 56.692 54.840 -0.073 0.000 0.752 357 L CB -0.796 41.215 42.059 -0.080 0.000 0.899 357 L HN 0.581 nan 8.230 nan 0.000 0.433 358 S N -0.664 114.989 115.700 -0.079 0.000 2.368 358 S HA -0.245 4.228 4.470 0.005 0.000 0.225 358 S C 1.876 176.450 174.600 -0.042 0.000 1.030 358 S CA 1.015 59.175 58.200 -0.067 0.000 0.999 358 S CB -0.388 62.762 63.200 -0.083 0.000 0.844 358 S HN 0.476 nan 8.310 nan 0.000 0.459 359 Q N 0.907 120.686 119.800 -0.034 0.000 2.046 359 Q HA 0.081 4.424 4.340 0.005 0.000 0.200 359 Q C 2.381 178.378 176.000 -0.005 0.000 0.975 359 Q CA 1.510 57.307 55.803 -0.010 0.000 0.836 359 Q CB -0.467 28.279 28.738 0.013 0.000 0.896 359 Q HN 0.536 nan 8.270 nan 0.000 0.428 360 L N 0.143 121.361 121.223 -0.009 0.000 2.046 360 L HA -0.199 4.143 4.340 0.005 0.000 0.208 360 L C 2.509 179.378 176.870 -0.001 0.000 1.077 360 L CA 1.044 55.884 54.840 -0.001 0.000 0.747 360 L CB -0.591 41.467 42.059 -0.002 0.000 0.896 360 L HN 0.231 nan 8.230 nan 0.000 0.432 361 A N -0.099 122.715 122.820 -0.010 0.000 1.930 361 A HA -0.117 4.206 4.320 0.005 0.000 0.217 361 A C 2.200 179.783 177.584 -0.003 0.000 1.175 361 A CA 1.350 53.382 52.037 -0.008 0.000 0.627 361 A CB -0.504 18.484 19.000 -0.020 0.000 0.815 361 A HN 0.377 nan 8.150 nan 0.000 0.443 362 L N -0.938 120.281 121.223 -0.007 0.000 2.162 362 L HA -0.024 4.319 4.340 0.005 0.000 0.205 362 L C 2.516 179.388 176.870 0.003 0.000 1.086 362 L CA 1.650 56.489 54.840 -0.002 0.000 0.778 362 L CB -0.255 41.799 42.059 -0.009 0.000 0.928 362 L HN 0.618 nan 8.230 nan 0.000 0.446 363 T N -5.388 109.168 114.554 0.004 0.000 2.975 363 T HA 0.282 4.635 4.350 0.005 0.000 0.257 363 T C 1.412 176.117 174.700 0.010 0.000 1.003 363 T CA 0.496 62.600 62.100 0.007 0.000 0.932 363 T CB 1.007 69.879 68.868 0.006 0.000 1.087 363 T HN 0.341 nan 8.240 nan 0.000 0.512 364 G N 1.441 110.248 108.800 0.011 0.000 2.184 364 G HA2 -0.232 3.731 3.960 0.005 0.000 0.264 364 G HA3 -0.232 3.731 3.960 0.005 0.000 0.264 364 G C -0.070 174.838 174.900 0.014 0.000 0.975 364 G CA 0.610 45.718 45.100 0.014 0.000 0.642 364 G HN 0.758 nan 8.290 nan 0.000 0.536 365 K N -1.368 119.041 120.400 0.014 0.000 2.469 365 K HA 0.765 5.088 4.320 0.005 0.000 0.268 365 K C -0.958 175.658 176.600 0.027 0.000 1.027 365 K CA -0.287 56.011 56.287 0.018 0.000 0.893 365 K CB 2.182 34.691 32.500 0.014 0.000 1.460 365 K HN 0.188 nan 8.250 nan 0.000 0.449 366 T N -0.385 114.193 114.554 0.041 0.000 2.923 366 T HA 0.115 4.468 4.350 0.005 0.000 0.311 366 T C 0.074 174.829 174.700 0.091 0.000 1.183 366 T CA -0.580 61.566 62.100 0.076 0.000 1.020 366 T CB 1.420 70.340 68.868 0.085 0.000 1.165 366 T HN 0.739 nan 8.240 nan 0.000 0.482 367 E N 1.452 121.722 120.200 0.116 0.000 2.274 367 E HA -0.049 4.303 4.350 0.005 0.000 0.194 367 E C -0.195 176.405 176.600 -0.001 0.000 0.996 367 E CA 0.698 57.115 56.400 0.027 0.000 0.840 367 E CB -0.297 29.380 29.700 -0.039 0.000 0.772 367 E HN 0.650 nan 8.360 nan 0.000 0.491 368 H N 1.210 120.278 119.070 -0.003 0.000 2.629 368 H HA 0.174 4.733 4.556 0.005 0.000 0.357 368 H C -0.654 174.671 175.328 -0.006 0.000 1.121 368 H CA -0.281 55.768 56.048 0.001 0.000 1.406 368 H CB 0.702 30.475 29.762 0.019 0.000 1.456 368 H HN 0.030 nan 8.280 nan 0.000 0.579 369 D N 2.611 123.063 120.400 0.087 0.000 2.365 369 D HA 0.046 4.689 4.640 0.005 0.000 0.237 369 D C 0.424 176.717 176.300 -0.012 0.000 1.190 369 D CA -0.395 53.608 54.000 0.006 0.000 0.867 369 D CB -0.010 40.763 40.800 -0.045 0.000 1.050 369 D HN 0.620 nan 8.370 nan 0.000 0.491 370 I N 0.978 121.551 120.570 0.004 0.000 3.877 370 I HA 0.167 4.340 4.170 0.005 0.000 0.332 370 I C 1.276 177.324 176.117 -0.115 0.000 1.525 370 I CA -0.470 60.849 61.300 0.032 0.000 1.146 370 I CB 0.113 38.231 38.000 0.197 0.000 1.137 370 I HN 0.179 nan 8.210 nan 0.000 0.424 371 S N 2.686 118.273 115.700 -0.188 0.000 2.383 371 S HA -0.225 4.247 4.470 0.005 0.000 0.229 371 S C 1.957 176.374 174.600 -0.305 0.000 1.030 371 S CA 1.488 59.573 58.200 -0.193 0.000 1.002 371 S CB -0.862 62.239 63.200 -0.165 0.000 0.829 371 S HN 0.789 nan 8.310 nan 0.000 0.467 372 I N -2.658 117.567 120.570 -0.575 0.000 2.916 372 I HA 0.106 4.278 4.170 0.005 0.000 0.267 372 I C 0.859 176.595 176.117 -0.635 0.000 1.263 372 I CA 0.982 61.851 61.300 -0.718 0.000 1.471 372 I CB -0.580 36.776 38.000 -1.073 0.000 1.089 372 I HN 0.088 nan 8.210 nan 0.000 0.468 373 F N 1.226 121.067 119.950 -0.181 0.000 2.641 373 F HA 0.334 4.864 4.527 0.004 0.000 0.302 373 F C 1.455 177.212 175.800 -0.072 0.000 1.098 373 F CA -0.923 57.011 58.000 -0.110 0.000 1.318 373 F CB -0.778 38.177 39.000 -0.076 0.000 1.035 373 F HN -0.057 nan 8.300 nan 0.000 0.551 374 S N 1.263 116.980 115.700 0.028 0.000 2.558 374 S HA -0.004 4.469 4.470 0.005 0.000 0.293 374 S C 1.469 176.078 174.600 0.014 0.000 1.292 374 S CA -0.297 57.909 58.200 0.011 0.000 1.063 374 S CB 0.294 63.476 63.200 -0.030 0.000 0.831 374 S HN 0.457 nan 8.310 nan 0.000 0.499 375 I N 4.118 124.689 120.570 0.002 0.000 3.291 375 I HA -0.016 4.157 4.170 0.005 0.000 0.279 375 I C 1.030 177.132 176.117 -0.025 0.000 1.294 375 I CA 0.834 62.123 61.300 -0.018 0.000 1.428 375 I CB -0.169 37.803 38.000 -0.046 0.000 1.070 375 I HN 0.727 nan 8.210 nan 0.000 0.478 376 N N 0.506 119.194 118.700 -0.020 0.000 2.236 376 N HA 0.043 4.786 4.740 0.005 0.000 0.196 376 N C 0.049 175.549 175.510 -0.017 0.000 1.114 376 N CA -0.362 52.675 53.050 -0.021 0.000 0.859 376 N CB 0.208 38.682 38.487 -0.021 0.000 0.982 376 N HN 0.301 nan 8.380 nan 0.000 0.493 377 R N 1.198 121.689 120.500 -0.015 0.000 2.570 377 R HA 0.144 4.487 4.340 0.005 0.000 0.277 377 R C -2.107 174.191 176.300 -0.004 0.000 1.039 377 R CA -1.013 55.078 56.100 -0.014 0.000 1.065 377 R CB 0.104 30.394 30.300 -0.016 0.000 0.964 377 R HN -0.118 nan 8.270 nan 0.000 0.428 378 P HA -0.208 nan 4.420 nan 0.000 0.215 378 P C 1.034 178.339 177.300 0.009 0.000 1.157 378 P CA 2.108 65.208 63.100 0.000 0.000 0.874 378 P CB -0.028 31.671 31.700 -0.002 0.000 0.790 379 A N -1.528 121.301 122.820 0.016 0.000 2.234 379 A HA -0.142 4.181 4.320 0.005 0.000 0.216 379 A C 2.014 179.615 177.584 0.029 0.000 1.167 379 A CA 1.043 53.096 52.037 0.027 0.000 0.698 379 A CB -1.365 17.661 19.000 0.044 0.000 0.779 379 A HN 0.140 nan 8.150 nan 0.000 0.475 380 L N -1.804 119.434 121.223 0.025 0.000 2.202 380 L HA 0.182 4.525 4.340 0.005 0.000 0.205 380 L C 0.332 177.210 176.870 0.014 0.000 1.083 380 L CA 1.331 56.185 54.840 0.024 0.000 0.790 380 L CB -0.084 41.987 42.059 0.020 0.000 0.942 380 L HN 0.321 nan 8.230 nan 0.000 0.452 381 K N 0.926 121.331 120.400 0.008 0.000 3.203 381 K HA -0.174 4.149 4.320 0.005 0.000 0.270 381 K C -0.098 176.502 176.600 0.000 0.000 1.132 381 K CA 0.707 56.997 56.287 0.005 0.000 0.794 381 K CB -1.808 30.697 32.500 0.008 0.000 1.270 381 K HN 0.404 nan 8.250 nan 0.000 0.491 382 E N 1.254 121.450 120.200 -0.006 0.000 2.313 382 E HA 0.560 4.912 4.350 0.005 0.000 0.272 382 E C -0.124 176.467 176.600 -0.015 0.000 1.038 382 E CA 0.377 56.768 56.400 -0.015 0.000 0.863 382 E CB 1.170 30.854 29.700 -0.027 0.000 1.060 382 E HN 0.367 nan 8.360 nan 0.000 0.402 383 S N 3.025 118.716 115.700 -0.016 0.000 2.661 383 S HA 0.569 5.042 4.470 0.005 0.000 0.268 383 S C -0.774 173.823 174.600 -0.005 0.000 1.162 383 S CA -0.945 57.250 58.200 -0.009 0.000 0.817 383 S CB 0.629 63.829 63.200 0.000 0.000 1.141 383 S HN 0.388 nan 8.310 nan 0.000 0.477 384 L N 0.696 121.924 121.223 0.008 0.000 2.313 384 L HA 0.633 4.976 4.340 0.005 0.000 0.268 384 L C 0.183 177.071 176.870 0.031 0.000 1.010 384 L CA -1.151 53.705 54.840 0.026 0.000 0.814 384 L CB 1.243 43.324 42.059 0.037 0.000 1.304 384 L HN 0.634 nan 8.230 nan 0.000 0.441 385 Q N 0.000 119.826 119.800 0.044 0.000 2.315 385 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 385 Q CA 0.000 55.827 55.803 0.041 0.000 1.022 385 Q CB 0.000 28.769 28.738 0.051 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481