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 1cy8_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKALVIVESP AKAKTINKYL GSDYVVKSSV GHIRDLPXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX DERGALVNRM GVDPWHNWEA HYEVLPGKEK VVSELKQLAE DATA SEQUENCE KADHIYLATD LDREGEAIAW HLREVIGGDD ARYSRVVFNE ITKNAIRQAF DATA SEQUENCE NKPGELNIDR VNAQQARRFM DRVVGYMVSP LLWKKIARGL SAGRVQSVAV DATA SEQUENCE RLVVEREREI KAFVPEEFWE VDASTTTPSG EALALQVTHQ NDKPFRPVNK DATA SEQUENCE EQTQAAVSLL EKARYSVLER EDKPTTSKPG APFITSTLQQ AASTRLGFGV DATA SEQUENCE KKTMMMAQRL YEAGYITYMR TDSTNLSQDA VNMVRGYISD NFGKKYLPES DATA SEQUENCE PNQYAXXXXX XXXHEAIRPS DVNVMAESLK DMEADAQKLY QLIWRQFVAC DATA SEQUENCE QMTPAKYDST TLTVGAGDFR LKARGRILRF DGWTKVMPAL RKGDEDRILP DATA SEQUENCE AVNKGDALTL VELTPAQHFT KPPARFSEAS LVKELEKRGI GRPSTYASII DATA SEQUENCE STIQDRGYVR VENRRFYAEK MGEIVTDRLE ENFRELMNYD FTAQMENSLD DATA SEQUENCE QVANHEAEWK AVLDHFFSDF TQQLDKAEKD PEEGGMRPNQ MVLT 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.885 174.900 -0.026 0.000 0.946 2 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 3 K N 0.383 120.769 120.400 -0.023 0.000 2.416 3 K HA 0.811 5.130 4.320 -0.002 0.000 0.244 3 K C -0.380 176.218 176.600 -0.003 0.000 1.044 3 K CA -0.066 56.195 56.287 -0.044 0.000 0.972 3 K CB 1.901 34.376 32.500 -0.042 0.000 1.286 3 K HN 0.475 nan 8.250 nan 0.000 0.500 4 A N 0.929 123.738 122.820 -0.018 0.000 2.337 4 A HA 0.541 4.859 4.320 -0.002 0.000 0.329 4 A C -1.416 176.289 177.584 0.202 0.000 1.146 4 A CA -0.587 51.534 52.037 0.140 0.000 0.800 4 A CB 0.655 19.755 19.000 0.166 0.000 1.220 4 A HN 0.489 nan 8.150 nan 0.000 0.472 5 L N 2.986 124.362 121.223 0.256 0.000 2.307 5 L HA 0.718 5.057 4.340 -0.002 0.000 0.282 5 L C -0.831 176.244 176.870 0.342 0.000 1.051 5 L CA -0.109 54.865 54.840 0.223 0.000 0.804 5 L CB 1.623 43.767 42.059 0.141 0.000 1.197 5 L HN 0.400 nan 8.230 nan 0.000 0.431 6 V N 6.486 126.568 119.914 0.279 0.000 2.531 6 V HA 0.507 4.626 4.120 -0.002 0.000 0.301 6 V C -0.180 176.044 176.094 0.217 0.000 1.034 6 V CA -0.459 62.033 62.300 0.319 0.000 0.865 6 V CB 1.691 33.662 31.823 0.247 0.000 0.995 6 V HN 0.626 nan 8.190 nan 0.000 0.424 7 I N 5.588 126.291 120.570 0.222 0.000 2.406 7 I HA 0.672 4.841 4.170 -0.002 0.000 0.290 7 I C -0.224 175.981 176.117 0.147 0.000 0.999 7 I CA -0.818 60.573 61.300 0.151 0.000 1.124 7 I CB 1.935 40.010 38.000 0.125 0.000 1.289 7 I HN 0.528 nan 8.210 nan 0.000 0.441 8 V N 2.758 122.741 119.914 0.116 0.000 3.158 8 V HA 0.534 4.653 4.120 -0.002 0.000 0.315 8 V C 0.709 176.846 176.094 0.071 0.000 1.148 8 V CA -0.596 61.773 62.300 0.115 0.000 1.042 8 V CB 1.896 33.794 31.823 0.125 0.000 1.101 8 V HN 0.814 nan 8.190 nan 0.000 0.448 9 E N 0.909 121.148 120.200 0.064 0.000 2.478 9 E HA 0.144 4.492 4.350 -0.002 0.000 0.194 9 E C 0.615 177.217 176.600 0.004 0.000 1.045 9 E CA 0.909 57.325 56.400 0.026 0.000 0.868 9 E CB 0.338 30.050 29.700 0.020 0.000 0.885 9 E HN 0.967 nan 8.360 nan 0.000 0.505 10 S N -0.637 115.074 115.700 0.018 0.000 2.579 10 S HA 0.434 4.903 4.470 -0.002 0.000 0.272 10 S C -2.601 171.996 174.600 -0.006 0.000 1.141 10 S CA -1.335 56.865 58.200 -0.000 0.000 0.843 10 S CB 2.421 65.623 63.200 0.003 0.000 1.122 10 S HN -0.329 nan 8.310 nan 0.000 0.468 11 P HA -0.012 nan 4.420 nan 0.000 0.215 11 P C 1.679 178.958 177.300 -0.036 0.000 1.157 11 P CA 2.208 65.294 63.100 -0.023 0.000 0.868 11 P CB -0.170 31.516 31.700 -0.023 0.000 0.788 12 A N -0.081 122.717 122.820 -0.036 0.000 1.908 12 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 12 A C 2.291 179.830 177.584 -0.076 0.000 1.181 12 A CA 2.041 54.045 52.037 -0.055 0.000 0.627 12 A CB -1.255 17.718 19.000 -0.044 0.000 0.818 12 A HN 0.132 nan 8.150 nan 0.000 0.445 13 K N -0.536 119.832 120.400 -0.054 0.000 2.097 13 K HA -0.001 4.317 4.320 -0.002 0.000 0.205 13 K C 2.145 178.711 176.600 -0.057 0.000 1.050 13 K CA 1.017 57.267 56.287 -0.062 0.000 0.938 13 K CB -0.292 32.208 32.500 -0.001 0.000 0.718 13 K HN 0.372 nan 8.250 nan 0.000 0.442 14 A N 1.882 124.680 122.820 -0.037 0.000 1.902 14 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 14 A C 2.068 179.603 177.584 -0.081 0.000 1.181 14 A CA 1.558 53.571 52.037 -0.039 0.000 0.623 14 A CB -0.485 18.502 19.000 -0.022 0.000 0.818 14 A HN 0.266 nan 8.150 nan 0.000 0.443 15 K N -0.596 119.749 120.400 -0.091 0.000 1.985 15 K HA -0.150 4.169 4.320 -0.002 0.000 0.210 15 K C 2.066 178.562 176.600 -0.174 0.000 1.047 15 K CA 2.085 58.300 56.287 -0.120 0.000 0.932 15 K CB -0.627 31.808 32.500 -0.107 0.000 0.716 15 K HN 0.461 nan 8.250 nan 0.000 0.439 16 T N 2.292 116.739 114.554 -0.178 0.000 2.652 16 T HA -0.180 4.169 4.350 -0.002 0.000 0.267 16 T C 1.891 176.444 174.700 -0.245 0.000 1.039 16 T CA 1.617 63.585 62.100 -0.219 0.000 1.153 16 T CB -0.259 68.495 68.868 -0.191 0.000 0.863 16 T HN 0.327 nan 8.240 nan 0.000 0.428 17 I N 1.213 121.682 120.570 -0.167 0.000 2.614 17 I HA -0.138 4.031 4.170 -0.002 0.000 0.258 17 I C 2.108 178.098 176.117 -0.211 0.000 1.189 17 I CA 0.982 62.199 61.300 -0.138 0.000 1.462 17 I CB -0.120 37.797 38.000 -0.139 0.000 1.092 17 I HN 0.132 nan 8.210 nan 0.000 0.442 18 N N 1.195 119.758 118.700 -0.230 0.000 2.459 18 N HA -0.140 4.599 4.740 -0.002 0.000 0.181 18 N C 1.592 176.927 175.510 -0.292 0.000 1.046 18 N CA 1.036 53.955 53.050 -0.219 0.000 0.904 18 N CB 0.015 38.408 38.487 -0.157 0.000 0.964 18 N HN 0.266 nan 8.380 nan 0.000 0.444 19 K N -0.969 119.140 120.400 -0.486 0.000 2.365 19 K HA -0.055 4.264 4.320 -0.002 0.000 0.199 19 K C 0.195 176.422 176.600 -0.621 0.000 1.045 19 K CA 0.757 56.673 56.287 -0.619 0.000 0.962 19 K CB 0.110 32.072 32.500 -0.898 0.000 0.759 19 K HN 0.366 nan 8.250 nan 0.000 0.469 20 Y N -0.065 120.131 120.300 -0.174 0.000 2.531 20 Y HA 0.288 4.837 4.550 -0.002 0.000 0.249 20 Y C 0.099 175.848 175.900 -0.252 0.000 1.168 20 Y CA -0.346 57.641 58.100 -0.189 0.000 1.226 20 Y CB 0.400 38.735 38.460 -0.208 0.000 1.177 20 Y HN -0.188 nan 8.280 nan 0.000 0.527 21 L N 0.229 121.344 121.223 -0.179 0.000 2.325 21 L HA 0.625 4.964 4.340 -0.002 0.000 0.281 21 L C 0.957 177.804 176.870 -0.038 0.000 1.004 21 L CA -0.962 53.728 54.840 -0.249 0.000 0.823 21 L CB 1.542 43.322 42.059 -0.464 0.000 1.236 21 L HN 0.215 nan 8.230 nan 0.000 0.415 22 G N 0.834 109.689 108.800 0.092 0.000 2.661 22 G HA2 0.038 3.997 3.960 -0.002 0.000 0.272 22 G HA3 0.038 3.997 3.960 -0.002 0.000 0.272 22 G C 1.046 175.980 174.900 0.058 0.000 1.296 22 G CA 0.203 45.348 45.100 0.074 0.000 0.998 22 G HN 0.763 nan 8.290 nan 0.000 0.553 23 S N -1.015 114.682 115.700 -0.005 0.000 2.469 23 S HA -0.115 4.354 4.470 -0.002 0.000 0.238 23 S C 1.397 175.955 174.600 -0.071 0.000 0.998 23 S CA 1.672 59.854 58.200 -0.030 0.000 0.957 23 S CB -0.215 62.965 63.200 -0.035 0.000 0.764 23 S HN 0.573 nan 8.310 nan 0.000 0.514 24 D N 0.297 120.606 120.400 -0.151 0.000 2.178 24 D HA 0.023 4.662 4.640 -0.002 0.000 0.202 24 D C -0.162 175.916 176.300 -0.371 0.000 0.974 24 D CA 0.859 54.672 54.000 -0.311 0.000 0.841 24 D CB -0.276 40.213 40.800 -0.518 0.000 0.953 24 D HN 0.521 nan 8.370 nan 0.000 0.478 25 Y N -0.100 120.147 120.300 -0.089 0.000 2.352 25 Y HA 0.474 5.023 4.550 -0.002 0.000 0.326 25 Y C 0.121 175.979 175.900 -0.069 0.000 1.166 25 Y CA -1.063 56.977 58.100 -0.100 0.000 1.182 25 Y CB 1.359 39.683 38.460 -0.226 0.000 1.216 25 Y HN -0.347 nan 8.280 nan 0.000 0.474 26 V N 4.117 124.109 119.914 0.130 0.000 2.409 26 V HA 0.320 4.439 4.120 -0.002 0.000 0.290 26 V C -0.583 175.558 176.094 0.079 0.000 1.017 26 V CA -0.934 61.409 62.300 0.071 0.000 0.841 26 V CB 1.294 33.148 31.823 0.052 0.000 1.003 26 V HN 0.550 nan 8.190 nan 0.000 0.426 27 V N 4.382 124.319 119.914 0.040 0.000 2.607 27 V HA 0.667 4.786 4.120 -0.002 0.000 0.289 27 V C -0.032 176.082 176.094 0.034 0.000 1.053 27 V CA -0.515 61.807 62.300 0.037 0.000 0.996 27 V CB 1.687 33.504 31.823 -0.009 0.000 0.995 27 V HN 0.797 nan 8.190 nan 0.000 0.476 28 K N 2.830 123.260 120.400 0.051 0.000 2.565 28 K HA 0.430 4.749 4.320 -0.002 0.000 0.251 28 K C -0.542 176.084 176.600 0.043 0.000 0.956 28 K CA -0.250 56.061 56.287 0.039 0.000 0.809 28 K CB 1.915 34.442 32.500 0.045 0.000 1.267 28 K HN 0.823 nan 8.250 nan 0.000 0.438 29 S N 1.729 117.444 115.700 0.025 0.000 2.513 29 S HA 0.202 4.671 4.470 -0.002 0.000 0.276 29 S C 0.907 175.516 174.600 0.015 0.000 1.254 29 S CA 0.084 58.297 58.200 0.022 0.000 1.053 29 S CB 1.288 64.493 63.200 0.007 0.000 0.958 29 S HN 0.666 nan 8.310 nan 0.000 0.491 30 S N 2.361 118.070 115.700 0.015 0.000 2.474 30 S HA -0.050 4.419 4.470 -0.002 0.000 0.235 30 S C 0.904 175.497 174.600 -0.013 0.000 0.997 30 S CA 0.342 58.545 58.200 0.005 0.000 0.949 30 S CB -1.032 62.171 63.200 0.005 0.000 0.766 30 S HN 1.550 nan 8.310 nan 0.000 0.517 31 V N 0.816 120.718 119.914 -0.020 0.000 5.487 31 V HA 0.000 4.119 4.120 -0.002 0.000 0.302 31 V C 0.838 176.897 176.094 -0.059 0.000 0.511 31 V CA 0.606 62.886 62.300 -0.033 0.000 0.684 31 V CB -2.586 29.225 31.823 -0.021 0.000 0.458 31 V HN 1.333 nan 8.190 nan 0.000 1.195 32 G N -1.131 107.609 108.800 -0.100 0.000 2.340 32 G HA2 0.253 4.212 3.960 -0.002 0.000 0.282 32 G HA3 0.253 4.212 3.960 -0.002 0.000 0.282 32 G C -0.222 174.560 174.900 -0.195 0.000 1.312 32 G CA -0.064 44.929 45.100 -0.178 0.000 0.942 32 G HN 0.238 nan 8.290 nan 0.000 0.495 33 H N 0.022 119.079 119.070 -0.021 0.000 2.544 33 H HA 0.173 4.728 4.556 -0.002 0.000 0.269 33 H C 2.419 177.691 175.328 -0.093 0.000 0.970 33 H CA 1.097 57.115 56.048 -0.051 0.000 1.219 33 H CB 0.153 29.880 29.762 -0.059 0.000 1.421 33 H HN 0.486 nan 8.280 nan 0.000 0.555 34 I N -0.497 120.090 120.570 0.028 0.000 4.764 34 I HA -0.416 3.752 4.170 -0.002 0.000 0.043 34 I C 1.058 177.140 176.117 -0.057 0.000 0.630 34 I CA 1.549 62.837 61.300 -0.019 0.000 0.615 34 I CB -1.040 36.943 38.000 -0.029 0.000 0.591 34 I HN 0.246 nan 8.210 nan 0.000 0.155 35 R N 1.603 122.008 120.500 -0.157 0.000 2.711 35 R HA 0.558 4.897 4.340 -0.002 0.000 0.284 35 R C -0.769 175.293 176.300 -0.397 0.000 0.968 35 R CA -0.296 55.671 56.100 -0.222 0.000 0.924 35 R CB 2.299 32.482 30.300 -0.194 0.000 1.162 35 R HN 0.502 nan 8.270 nan 0.000 0.465 36 D N 1.801 122.114 120.400 -0.144 0.000 2.809 36 D HA 0.188 4.827 4.640 -0.002 0.000 0.336 36 D C -1.220 175.195 176.300 0.193 0.000 1.367 36 D CA -0.506 53.482 54.000 -0.019 0.000 0.815 36 D CB 0.948 41.699 40.800 -0.082 0.000 1.381 36 D HN 0.359 nan 8.370 nan 0.000 0.471 37 L N 2.049 123.393 121.223 0.202 0.000 2.395 37 L HA 0.363 4.702 4.340 -0.002 0.000 0.269 37 L C -1.333 175.568 176.870 0.052 0.000 1.133 37 L CA -1.134 53.770 54.840 0.107 0.000 0.812 37 L CB 0.704 42.810 42.059 0.078 0.000 1.125 37 L HN 0.343 nan 8.230 nan 0.000 0.452 63 E N 0.889 120.240 120.200 -1.416 0.000 4.452 63 E HA 0.669 5.018 4.350 -0.002 0.000 0.538 63 E C 0.138 176.228 176.600 -0.850 0.000 0.919 63 E CA -0.413 55.004 56.400 -1.638 0.000 3.456 63 E CB 0.415 29.713 29.700 -0.669 0.000 2.092 63 E HN 0.064 nan 8.360 nan 0.000 0.530 64 R N -1.602 118.638 120.500 -0.434 0.000 3.730 64 R HA 0.072 4.411 4.340 -0.002 0.000 0.303 64 R C 0.384 176.643 176.300 -0.069 0.000 0.745 64 R CA 0.695 56.684 56.100 -0.186 0.000 1.050 64 R CB -0.986 29.239 30.300 -0.125 0.000 1.468 64 R HN 0.537 nan 8.270 nan 0.000 0.461 65 G N 2.035 110.800 108.800 -0.057 0.000 2.507 65 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.221 65 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.221 65 G C 1.365 176.268 174.900 0.003 0.000 1.119 65 G CA 1.066 46.147 45.100 -0.031 0.000 0.751 65 G HN 0.816 nan 8.290 nan 0.000 0.574 66 A N 0.545 123.373 122.820 0.015 0.000 1.859 66 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 66 A C 2.436 180.073 177.584 0.088 0.000 1.198 66 A CA 1.599 53.665 52.037 0.047 0.000 0.629 66 A CB -0.625 18.405 19.000 0.050 0.000 0.830 66 A HN 0.382 nan 8.150 nan 0.000 0.446 67 L N -0.497 120.794 121.223 0.113 0.000 1.976 67 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 67 L C 2.604 179.559 176.870 0.141 0.000 1.071 67 L CA 1.714 56.659 54.840 0.175 0.000 0.746 67 L CB -0.444 41.762 42.059 0.244 0.000 0.890 67 L HN 0.288 nan 8.230 nan 0.000 0.432 68 V N 0.452 120.443 119.914 0.127 0.000 2.277 68 V HA -0.429 3.690 4.120 -0.002 0.000 0.253 68 V C 2.077 178.171 176.094 0.001 0.000 1.067 68 V CA 2.561 64.894 62.300 0.054 0.000 1.047 68 V CB -0.977 30.869 31.823 0.038 0.000 0.649 68 V HN 0.564 nan 8.190 nan 0.000 0.447 69 N N -0.485 118.226 118.700 0.018 0.000 2.084 69 N HA -0.175 4.564 4.740 -0.002 0.000 0.190 69 N C 2.032 177.579 175.510 0.060 0.000 1.030 69 N CA 1.308 54.370 53.050 0.021 0.000 0.849 69 N CB -0.195 38.305 38.487 0.022 0.000 1.012 69 N HN 0.496 nan 8.380 nan 0.000 0.423 70 R N 0.655 121.220 120.500 0.108 0.000 2.081 70 R HA -0.003 4.336 4.340 -0.002 0.000 0.235 70 R C 2.244 178.592 176.300 0.080 0.000 1.131 70 R CA 1.132 57.347 56.100 0.191 0.000 0.960 70 R CB -0.194 30.307 30.300 0.335 0.000 0.856 70 R HN 0.318 nan 8.270 nan 0.000 0.436 71 M N -0.941 118.613 119.600 -0.077 0.000 2.156 71 M HA 0.047 4.526 4.480 -0.002 0.000 0.264 71 M C 1.417 177.560 176.300 -0.261 0.000 1.067 71 M CA 1.499 56.576 55.300 -0.373 0.000 1.131 71 M CB 0.019 32.444 32.600 -0.292 0.000 1.368 71 M HN 0.520 nan 8.290 nan 0.000 0.416 72 G N 0.879 109.591 108.800 -0.147 0.000 2.159 72 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.256 72 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.256 72 G C -0.118 174.629 174.900 -0.255 0.000 0.977 72 G CA 0.195 45.220 45.100 -0.125 0.000 0.652 72 G HN 0.418 nan 8.290 nan 0.000 0.531 73 V N -0.098 119.629 119.914 -0.313 0.000 2.925 73 V HA 0.721 4.840 4.120 -0.002 0.000 0.311 73 V C -1.650 174.256 176.094 -0.313 0.000 1.104 73 V CA -0.620 61.407 62.300 -0.455 0.000 0.954 73 V CB 2.227 33.584 31.823 -0.777 0.000 1.022 73 V HN 0.191 nan 8.190 nan 0.000 0.427 74 D N 5.996 126.214 120.400 -0.304 0.000 2.438 74 D HA 0.490 5.129 4.640 -0.002 0.000 0.257 74 D C -2.094 173.820 176.300 -0.645 0.000 1.148 74 D CA -1.903 51.931 54.000 -0.276 0.000 0.902 74 D CB 2.360 43.089 40.800 -0.118 0.000 1.062 74 D HN 0.257 nan 8.370 nan 0.000 0.518 75 P HA -0.025 nan 4.420 nan 0.000 0.223 75 P C 0.937 177.215 177.300 -1.704 0.000 1.144 75 P CA 0.774 62.444 63.100 -2.384 0.000 0.783 75 P CB 0.167 30.095 31.700 -2.953 0.000 0.771 76 W N -2.279 118.656 121.300 -0.608 0.000 3.211 76 W HA 0.153 4.812 4.660 -0.002 0.000 0.292 76 W C 0.117 176.351 176.519 -0.475 0.000 1.268 76 W CA 0.310 57.412 57.345 -0.405 0.000 1.702 76 W CB -0.396 28.928 29.460 -0.227 0.000 1.092 76 W HN 0.176 nan 8.180 nan 0.000 0.643 77 H N 0.346 119.300 119.070 -0.192 0.000 2.317 77 H HA 0.159 4.713 4.556 -0.002 0.000 0.231 77 H C 0.426 175.639 175.328 -0.192 0.000 1.442 77 H CA -0.401 55.570 56.048 -0.128 0.000 1.336 77 H CB -0.653 29.068 29.762 -0.068 0.000 1.533 77 H HN -0.016 nan 8.280 nan 0.000 0.522 78 N N 1.366 119.947 118.700 -0.200 0.000 2.693 78 N HA -0.265 4.474 4.740 -0.002 0.000 0.250 78 N C -0.770 174.724 175.510 -0.026 0.000 1.033 78 N CA 0.677 53.649 53.050 -0.131 0.000 0.747 78 N CB -0.386 38.103 38.487 0.003 0.000 0.964 78 N HN 0.783 nan 8.380 nan 0.000 0.540 79 W N -1.024 120.183 121.300 -0.155 0.000 4.706 79 W HA -0.232 4.427 4.660 -0.002 0.000 0.366 79 W C 0.551 177.028 176.519 -0.070 0.000 1.382 79 W CA 0.778 58.019 57.345 -0.173 0.000 0.832 79 W CB -2.320 27.028 29.460 -0.187 0.000 2.504 79 W HN 0.378 nan 8.180 nan 0.000 1.403 80 E N 0.911 121.151 120.200 0.067 0.000 2.383 80 E HA 0.650 4.999 4.350 -0.002 0.000 0.264 80 E C 0.541 177.139 176.600 -0.004 0.000 1.050 80 E CA 0.062 56.521 56.400 0.098 0.000 0.896 80 E CB 1.409 31.150 29.700 0.069 0.000 0.982 80 E HN 0.201 nan 8.360 nan 0.000 0.424 81 A N 2.366 125.195 122.820 0.014 0.000 2.346 81 A HA 0.460 4.779 4.320 -0.002 0.000 0.313 81 A C -1.389 176.107 177.584 -0.147 0.000 1.140 81 A CA -0.795 51.121 52.037 -0.202 0.000 0.826 81 A CB 1.344 20.109 19.000 -0.392 0.000 1.332 81 A HN 0.821 nan 8.150 nan 0.000 0.457 82 H N 0.140 119.002 119.070 -0.347 0.000 2.854 82 H HA 0.558 5.113 4.556 -0.002 0.000 0.275 82 H C -1.893 173.342 175.328 -0.154 0.000 1.198 82 H CA -0.561 55.380 56.048 -0.178 0.000 1.489 82 H CB -0.339 29.362 29.762 -0.102 0.000 1.519 82 H HN 0.476 nan 8.280 nan 0.000 0.503 83 Y N 1.751 122.010 120.300 -0.068 0.000 2.301 83 Y HA 0.372 4.921 4.550 -0.002 0.000 0.325 83 Y C 0.540 176.282 175.900 -0.263 0.000 1.203 83 Y CA -0.352 57.703 58.100 -0.074 0.000 1.255 83 Y CB 1.024 39.555 38.460 0.119 0.000 1.232 83 Y HN 0.526 nan 8.280 nan 0.000 0.501 84 E N 0.743 120.915 120.200 -0.046 0.000 2.293 84 E HA 0.421 4.770 4.350 -0.002 0.000 0.270 84 E C -1.426 175.156 176.600 -0.030 0.000 0.879 84 E CA -1.260 55.081 56.400 -0.098 0.000 0.756 84 E CB 3.004 32.629 29.700 -0.125 0.000 1.208 84 E HN 0.397 nan 8.360 nan 0.000 0.428 85 V N 3.794 123.694 119.914 -0.024 0.000 2.763 85 V HA 0.079 4.198 4.120 -0.002 0.000 0.306 85 V C -0.098 175.993 176.094 -0.006 0.000 1.059 85 V CA 0.068 62.358 62.300 -0.017 0.000 1.138 85 V CB 0.187 32.004 31.823 -0.010 0.000 0.940 85 V HN 0.520 nan 8.190 nan 0.000 0.489 86 L N 8.311 129.533 121.223 -0.002 0.000 2.464 86 L HA 0.365 4.704 4.340 -0.002 0.000 0.264 86 L C -1.836 175.042 176.870 0.014 0.000 1.199 86 L CA -1.648 53.199 54.840 0.012 0.000 0.818 86 L CB 0.369 42.442 42.059 0.023 0.000 1.102 86 L HN 0.545 nan 8.230 nan 0.000 0.473 87 P HA -0.020 nan 4.420 nan 0.000 0.266 87 P C 0.633 177.941 177.300 0.013 0.000 1.195 87 P CA 0.501 63.611 63.100 0.017 0.000 0.768 87 P CB 0.770 32.483 31.700 0.021 0.000 0.838 88 G N 2.819 111.626 108.800 0.011 0.000 2.180 88 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.263 88 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.263 88 G C 0.925 175.828 174.900 0.006 0.000 0.989 88 G CA 0.176 45.281 45.100 0.008 0.000 0.692 88 G HN 0.554 nan 8.290 nan 0.000 0.526 89 K N -0.321 120.082 120.400 0.005 0.000 2.358 89 K HA 0.197 4.516 4.320 -0.002 0.000 0.197 89 K C 1.810 178.410 176.600 0.001 0.000 1.025 89 K CA 0.498 56.787 56.287 0.002 0.000 1.104 89 K CB 0.547 33.047 32.500 0.001 0.000 0.855 89 K HN 0.380 nan 8.250 nan 0.000 0.531 90 E N 1.782 121.984 120.200 0.003 0.000 2.152 90 E HA -0.064 4.285 4.350 -0.002 0.000 0.192 90 E C 1.319 177.921 176.600 0.004 0.000 0.983 90 E CA 1.325 57.727 56.400 0.004 0.000 0.818 90 E CB 0.236 29.940 29.700 0.006 0.000 0.758 90 E HN 0.139 nan 8.360 nan 0.000 0.467 91 K N -0.463 119.940 120.400 0.004 0.000 2.097 91 K HA -0.045 4.274 4.320 -0.002 0.000 0.205 91 K C 2.038 178.640 176.600 0.004 0.000 1.050 91 K CA 1.253 57.542 56.287 0.004 0.000 0.938 91 K CB -0.002 32.500 32.500 0.003 0.000 0.718 91 K HN 0.027 nan 8.250 nan 0.000 0.442 92 V N 1.245 121.160 119.914 0.002 0.000 2.358 92 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 92 V C 2.338 178.434 176.094 0.004 0.000 1.047 92 V CA 1.378 63.679 62.300 0.003 0.000 1.035 92 V CB -0.432 31.391 31.823 -0.000 0.000 0.658 92 V HN 0.047 nan 8.190 nan 0.000 0.452 93 V N 1.373 121.287 119.914 0.001 0.000 2.233 93 V HA -0.273 3.846 4.120 -0.002 0.000 0.247 93 V C 2.743 178.841 176.094 0.005 0.000 1.050 93 V CA 2.548 64.848 62.300 0.000 0.000 1.010 93 V CB -1.089 30.731 31.823 -0.004 0.000 0.637 93 V HN 0.756 nan 8.190 nan 0.000 0.444 94 S N -0.191 115.512 115.700 0.005 0.000 2.400 94 S HA -0.295 4.174 4.470 -0.002 0.000 0.232 94 S C 1.892 176.497 174.600 0.009 0.000 1.025 94 S CA 1.837 60.041 58.200 0.007 0.000 0.993 94 S CB -0.543 62.661 63.200 0.006 0.000 0.808 94 S HN 0.738 nan 8.310 nan 0.000 0.478 95 E N 0.833 121.039 120.200 0.009 0.000 2.274 95 E HA 0.013 4.362 4.350 -0.002 0.000 0.194 95 E C 1.843 178.453 176.600 0.016 0.000 0.996 95 E CA 0.636 57.043 56.400 0.010 0.000 0.840 95 E CB -0.118 29.587 29.700 0.009 0.000 0.772 95 E HN 0.590 nan 8.360 nan 0.000 0.491 96 L N 0.121 121.354 121.223 0.018 0.000 2.102 96 L HA -0.060 4.279 4.340 -0.002 0.000 0.202 96 L C 2.457 179.345 176.870 0.029 0.000 1.076 96 L CA 0.755 55.612 54.840 0.028 0.000 0.761 96 L CB -0.269 41.808 42.059 0.030 0.000 0.921 96 L HN -0.012 nan 8.230 nan 0.000 0.444 97 K N 0.459 120.873 120.400 0.023 0.000 2.034 97 K HA -0.302 4.016 4.320 -0.002 0.000 0.214 97 K C 2.124 178.734 176.600 0.017 0.000 1.051 97 K CA 2.400 58.700 56.287 0.022 0.000 0.931 97 K CB -0.315 32.194 32.500 0.015 0.000 0.715 97 K HN 0.465 nan 8.250 nan 0.000 0.446 98 Q N 0.763 120.571 119.800 0.014 0.000 2.170 98 Q HA -0.142 4.197 4.340 -0.002 0.000 0.203 98 Q C 1.972 177.979 176.000 0.012 0.000 0.976 98 Q CA 1.320 57.129 55.803 0.011 0.000 0.858 98 Q CB -0.350 28.393 28.738 0.009 0.000 0.907 98 Q HN 0.312 nan 8.270 nan 0.000 0.433 99 L N 0.488 121.722 121.223 0.017 0.000 2.291 99 L HA -0.018 4.320 4.340 -0.002 0.000 0.214 99 L C 2.567 179.450 176.870 0.023 0.000 1.120 99 L CA 0.610 55.463 54.840 0.022 0.000 0.799 99 L CB -0.470 41.607 42.059 0.029 0.000 0.925 99 L HN 0.361 nan 8.230 nan 0.000 0.446 100 A N 0.910 123.742 122.820 0.020 0.000 1.929 100 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 100 A C 2.199 179.777 177.584 -0.011 0.000 1.176 100 A CA 1.374 53.414 52.037 0.006 0.000 0.628 100 A CB -0.321 18.686 19.000 0.012 0.000 0.816 100 A HN 0.601 nan 8.150 nan 0.000 0.444 101 E N 0.119 120.316 120.200 -0.004 0.000 2.208 101 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 101 E C 1.357 177.954 176.600 -0.005 0.000 0.988 101 E CA 1.069 57.464 56.400 -0.008 0.000 0.828 101 E CB -0.226 29.471 29.700 -0.003 0.000 0.763 101 E HN 0.519 nan 8.360 nan 0.000 0.478 102 K N 0.590 120.991 120.400 0.001 0.000 2.444 102 K HA 0.242 4.561 4.320 -0.002 0.000 0.193 102 K C 0.068 176.672 176.600 0.006 0.000 1.024 102 K CA 0.189 56.478 56.287 0.003 0.000 1.077 102 K CB 0.774 33.276 32.500 0.005 0.000 0.833 102 K HN 0.134 nan 8.250 nan 0.000 0.517 103 A N 0.743 123.568 122.820 0.009 0.000 2.355 103 A HA 0.268 4.587 4.320 -0.002 0.000 0.324 103 A C -0.183 177.411 177.584 0.016 0.000 1.117 103 A CA -0.728 51.323 52.037 0.023 0.000 0.785 103 A CB 1.013 20.039 19.000 0.044 0.000 1.254 103 A HN -0.047 nan 8.150 nan 0.000 0.453 104 D N -0.472 119.952 120.400 0.041 0.000 2.213 104 D HA 0.066 4.704 4.640 -0.002 0.000 0.205 104 D C -0.059 176.298 176.300 0.095 0.000 0.961 104 D CA 1.607 55.635 54.000 0.046 0.000 0.853 104 D CB 0.153 40.979 40.800 0.043 0.000 0.967 104 D HN 0.653 nan 8.370 nan 0.000 0.496 105 H N -1.141 117.927 119.070 -0.004 0.000 2.895 105 H HA 0.536 5.091 4.556 -0.002 0.000 0.373 105 H C -1.191 174.131 175.328 -0.011 0.000 1.174 105 H CA -0.647 55.365 56.048 -0.060 0.000 1.144 105 H CB 1.473 31.227 29.762 -0.014 0.000 1.793 105 H HN -0.268 nan 8.280 nan 0.000 0.551 106 I N 4.053 124.265 120.570 -0.596 0.000 2.418 106 I HA 0.205 4.373 4.170 -0.002 0.000 0.287 106 I C -1.139 174.822 176.117 -0.259 0.000 1.008 106 I CA -0.688 60.463 61.300 -0.248 0.000 1.104 106 I CB 1.119 38.938 38.000 -0.301 0.000 1.264 106 I HN 0.460 nan 8.210 nan 0.000 0.438 107 Y N 6.205 126.572 120.300 0.111 0.000 2.331 107 Y HA 0.489 5.037 4.550 -0.002 0.000 0.338 107 Y C -0.097 175.883 175.900 0.133 0.000 0.976 107 Y CA -0.752 57.433 58.100 0.143 0.000 1.137 107 Y CB 1.252 39.897 38.460 0.308 0.000 1.172 107 Y HN 0.329 nan 8.280 nan 0.000 0.478 108 L N 4.012 125.337 121.223 0.170 0.000 2.259 108 L HA 0.540 4.879 4.340 -0.002 0.000 0.288 108 L C 0.438 177.355 176.870 0.078 0.000 1.051 108 L CA -0.608 54.297 54.840 0.108 0.000 0.824 108 L CB 0.855 42.928 42.059 0.022 0.000 1.206 108 L HN 0.789 nan 8.230 nan 0.000 0.429 109 A N 2.142 125.049 122.820 0.146 0.000 3.106 109 A HA 0.362 4.681 4.320 -0.002 0.000 0.306 109 A C 0.787 178.416 177.584 0.076 0.000 1.192 109 A CA -0.492 51.642 52.037 0.161 0.000 0.994 109 A CB -0.374 18.908 19.000 0.470 0.000 1.107 109 A HN 0.682 nan 8.150 nan 0.000 0.585 110 T N -1.868 112.669 114.554 -0.029 0.000 2.726 110 T HA 0.290 4.639 4.350 -0.002 0.000 0.294 110 T C -0.118 174.469 174.700 -0.188 0.000 1.013 110 T CA -0.548 61.528 62.100 -0.040 0.000 0.996 110 T CB 0.473 69.324 68.868 -0.029 0.000 1.016 110 T HN 0.315 nan 8.240 nan 0.000 0.529 111 D N 0.894 121.212 120.400 -0.138 0.000 2.400 111 D HA 0.105 4.743 4.640 -0.002 0.000 0.238 111 D C 1.524 177.555 176.300 -0.448 0.000 1.157 111 D CA -0.429 53.378 54.000 -0.322 0.000 0.889 111 D CB 0.693 41.397 40.800 -0.161 0.000 1.199 111 D HN 0.600 nan 8.370 nan 0.000 0.436 112 L N -0.188 120.619 121.223 -0.693 0.000 2.450 112 L HA -0.011 4.328 4.340 -0.002 0.000 0.224 112 L C 0.681 177.363 176.870 -0.313 0.000 1.149 112 L CA 0.795 55.333 54.840 -0.502 0.000 0.816 112 L CB -1.016 40.728 42.059 -0.525 0.000 0.932 112 L HN 0.208 nan 8.230 nan 0.000 0.449 113 D N -0.337 119.909 120.400 -0.256 0.000 2.383 113 D HA 0.042 4.681 4.640 -0.002 0.000 0.248 113 D C 1.078 177.330 176.300 -0.080 0.000 1.170 113 D CA -0.399 53.552 54.000 -0.082 0.000 0.977 113 D CB 0.628 41.467 40.800 0.065 0.000 1.120 113 D HN 0.102 nan 8.370 nan 0.000 0.481 114 R N -0.120 120.339 120.500 -0.069 0.000 2.096 114 R HA -0.217 4.122 4.340 -0.002 0.000 0.240 114 R C 2.135 178.381 176.300 -0.089 0.000 1.139 114 R CA 2.003 58.045 56.100 -0.096 0.000 0.952 114 R CB -0.456 29.778 30.300 -0.109 0.000 0.854 114 R HN 0.748 nan 8.270 nan 0.000 0.436 115 E N 0.296 120.463 120.200 -0.056 0.000 2.130 115 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 115 E C 2.004 178.604 176.600 0.001 0.000 0.998 115 E CA 1.543 57.928 56.400 -0.024 0.000 0.806 115 E CB -0.255 29.450 29.700 0.008 0.000 0.738 115 E HN 0.452 nan 8.360 nan 0.000 0.459 116 G N 0.244 109.035 108.800 -0.015 0.000 2.443 116 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.219 116 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.219 116 G C 1.482 176.354 174.900 -0.046 0.000 1.131 116 G CA 0.760 45.844 45.100 -0.026 0.000 0.775 116 G HN 0.300 nan 8.290 nan 0.000 0.547 117 E N 0.591 120.746 120.200 -0.074 0.000 2.152 117 E HA 0.166 4.515 4.350 -0.002 0.000 0.192 117 E C 2.636 179.201 176.600 -0.059 0.000 0.983 117 E CA 1.080 57.427 56.400 -0.088 0.000 0.818 117 E CB -0.278 29.344 29.700 -0.129 0.000 0.758 117 E HN 0.272 nan 8.360 nan 0.000 0.467 118 A N 0.311 123.098 122.820 -0.054 0.000 1.897 118 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 118 A C 2.221 179.908 177.584 0.171 0.000 1.181 118 A CA 1.083 53.111 52.037 -0.014 0.000 0.620 118 A CB -0.546 18.429 19.000 -0.042 0.000 0.821 118 A HN 0.313 nan 8.150 nan 0.000 0.443 119 I N -0.180 120.486 120.570 0.159 0.000 2.286 119 I HA -0.274 3.895 4.170 -0.002 0.000 0.248 119 I C 2.924 179.107 176.117 0.111 0.000 1.115 119 I CA 0.971 62.388 61.300 0.195 0.000 1.392 119 I CB -0.211 37.879 38.000 0.150 0.000 1.065 119 I HN 0.364 nan 8.210 nan 0.000 0.418 120 A N 0.036 122.885 122.820 0.048 0.000 1.902 120 A HA -0.271 4.047 4.320 -0.002 0.000 0.217 120 A C 2.087 179.638 177.584 -0.055 0.000 1.181 120 A CA 1.449 53.476 52.037 -0.016 0.000 0.623 120 A CB -1.155 17.823 19.000 -0.037 0.000 0.818 120 A HN 0.657 nan 8.150 nan 0.000 0.443 121 W N 0.530 121.695 121.300 -0.225 0.000 2.335 121 W HA -0.235 4.423 4.660 -0.002 0.000 0.311 121 W C 2.065 178.386 176.519 -0.330 0.000 1.213 121 W CA 2.199 59.352 57.345 -0.320 0.000 1.274 121 W CB -0.649 28.570 29.460 -0.401 0.000 1.148 121 W HN 0.578 nan 8.180 nan 0.000 0.498 122 H N -0.488 118.429 119.070 -0.255 0.000 2.387 122 H HA -0.144 4.411 4.556 -0.002 0.000 0.299 122 H C 2.287 177.387 175.328 -0.379 0.000 1.090 122 H CA 2.299 58.074 56.048 -0.456 0.000 1.332 122 H CB -0.437 29.186 29.762 -0.231 0.000 1.386 122 H HN 0.147 nan 8.280 nan 0.000 0.516 123 L N 0.168 121.307 121.223 -0.139 0.000 2.056 123 L HA -0.178 4.161 4.340 -0.002 0.000 0.207 123 L C 2.614 179.322 176.870 -0.271 0.000 1.078 123 L CA 1.506 56.261 54.840 -0.142 0.000 0.749 123 L CB -0.244 41.768 42.059 -0.078 0.000 0.901 123 L HN 0.262 nan 8.230 nan 0.000 0.433 124 R N 0.137 120.357 120.500 -0.468 0.000 2.092 124 R HA -0.148 4.191 4.340 -0.002 0.000 0.231 124 R C 1.982 177.959 176.300 -0.540 0.000 1.119 124 R CA 1.277 56.916 56.100 -0.768 0.000 0.970 124 R CB -0.333 29.417 30.300 -0.917 0.000 0.864 124 R HN 0.209 nan 8.270 nan 0.000 0.440 125 E N 0.541 120.378 120.200 -0.606 0.000 2.028 125 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 125 E C 2.167 178.592 176.600 -0.292 0.000 0.988 125 E CA 1.533 57.613 56.400 -0.535 0.000 0.799 125 E CB -0.515 28.669 29.700 -0.860 0.000 0.755 125 E HN 0.245 nan 8.360 nan 0.000 0.447 126 V N 1.911 121.676 119.914 -0.248 0.000 2.255 126 V HA -0.256 3.863 4.120 -0.002 0.000 0.247 126 V C 2.483 178.535 176.094 -0.070 0.000 1.051 126 V CA 1.692 63.916 62.300 -0.127 0.000 1.018 126 V CB -0.500 31.266 31.823 -0.095 0.000 0.641 126 V HN 0.203 nan 8.190 nan 0.000 0.445 127 I N -0.370 120.169 120.570 -0.052 0.000 2.315 127 I HA 0.084 4.253 4.170 -0.002 0.000 0.248 127 I C 1.406 177.555 176.117 0.053 0.000 1.117 127 I CA 0.987 62.304 61.300 0.029 0.000 1.404 127 I CB -0.907 37.160 38.000 0.112 0.000 1.071 127 I HN 0.548 nan 8.210 nan 0.000 0.419 128 G N 0.363 109.188 108.800 0.042 0.000 2.855 128 G HA2 0.191 4.150 3.960 -0.002 0.000 0.352 128 G HA3 0.191 4.150 3.960 -0.002 0.000 0.352 128 G C 0.032 175.022 174.900 0.150 0.000 1.415 128 G CA -0.454 44.682 45.100 0.061 0.000 0.871 128 G HN 1.119 nan 8.290 nan 0.000 0.543 129 G N -0.962 107.899 108.800 0.103 0.000 2.462 129 G HA2 0.420 4.379 3.960 -0.002 0.000 0.685 129 G HA3 0.420 4.379 3.960 -0.002 0.000 0.685 129 G C -0.577 174.378 174.900 0.092 0.000 1.295 129 G CA 0.311 45.454 45.100 0.071 0.000 0.941 129 G HN 1.382 nan 8.290 nan 0.000 0.554 130 D N 0.305 120.723 120.400 0.030 0.000 2.443 130 D HA 0.162 4.801 4.640 -0.002 0.000 0.239 130 D C 0.909 177.261 176.300 0.085 0.000 1.136 130 D CA 0.042 54.066 54.000 0.039 0.000 0.879 130 D CB 0.886 41.689 40.800 0.005 0.000 1.195 130 D HN 0.365 nan 8.370 nan 0.000 0.443 131 D N 1.633 122.101 120.400 0.114 0.000 2.218 131 D HA -0.118 4.520 4.640 -0.002 0.000 0.204 131 D C 1.775 178.148 176.300 0.121 0.000 0.976 131 D CA 0.716 54.816 54.000 0.168 0.000 0.853 131 D CB -0.029 40.830 40.800 0.098 0.000 0.939 131 D HN 0.480 nan 8.370 nan 0.000 0.481 132 A N 0.806 123.661 122.820 0.058 0.000 2.121 132 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 132 A C 2.038 179.646 177.584 0.040 0.000 1.154 132 A CA 0.668 52.737 52.037 0.053 0.000 0.679 132 A CB -0.197 18.825 19.000 0.036 0.000 0.795 132 A HN 0.022 nan 8.150 nan 0.000 0.458 133 R N -1.381 119.052 120.500 -0.112 0.000 2.189 133 R HA 0.016 4.355 4.340 -0.002 0.000 0.218 133 R C -0.481 175.319 176.300 -0.832 0.000 1.074 133 R CA 0.532 56.404 56.100 -0.380 0.000 0.991 133 R CB -0.263 29.694 30.300 -0.571 0.000 0.883 133 R HN 0.607 nan 8.270 nan 0.000 0.457 134 Y N -0.699 119.407 120.300 -0.323 0.000 2.457 134 Y HA 0.322 4.871 4.550 -0.002 0.000 0.333 134 Y C 0.372 176.079 175.900 -0.323 0.000 1.119 134 Y CA -0.548 57.304 58.100 -0.413 0.000 1.143 134 Y CB 1.934 40.266 38.460 -0.214 0.000 1.230 134 Y HN -0.281 nan 8.280 nan 0.000 0.469 135 S N 1.921 117.507 115.700 -0.190 0.000 2.569 135 S HA 0.541 5.010 4.470 -0.002 0.000 0.280 135 S C -1.356 173.206 174.600 -0.062 0.000 1.111 135 S CA -0.999 57.141 58.200 -0.100 0.000 0.887 135 S CB 2.002 65.109 63.200 -0.155 0.000 1.095 135 S HN 0.468 nan 8.310 nan 0.000 0.476 136 R N 2.757 123.230 120.500 -0.045 0.000 2.371 136 R HA 0.448 4.786 4.340 -0.002 0.000 0.312 136 R C -0.929 175.318 176.300 -0.088 0.000 0.980 136 R CA -0.449 55.615 56.100 -0.061 0.000 0.867 136 R CB 0.502 30.761 30.300 -0.069 0.000 1.163 136 R HN 0.646 nan 8.270 nan 0.000 0.492 137 V N 1.919 121.758 119.914 -0.126 0.000 2.567 137 V HA 0.643 4.762 4.120 -0.002 0.000 0.289 137 V C -0.058 175.910 176.094 -0.210 0.000 1.049 137 V CA -0.648 61.542 62.300 -0.185 0.000 0.969 137 V CB 1.753 33.316 31.823 -0.433 0.000 0.995 137 V HN 0.265 nan 8.190 nan 0.000 0.471 138 V N 5.586 125.402 119.914 -0.163 0.000 2.604 138 V HA 0.815 4.934 4.120 -0.002 0.000 0.305 138 V C -0.507 175.530 176.094 -0.096 0.000 1.043 138 V CA -0.363 61.778 62.300 -0.266 0.000 0.888 138 V CB 1.307 33.036 31.823 -0.156 0.000 0.995 138 V HN 1.097 nan 8.190 nan 0.000 0.429 139 F N 1.334 121.261 119.950 -0.038 0.000 2.650 139 F HA 0.564 5.090 4.527 -0.002 0.000 0.310 139 F C -0.264 175.535 175.800 -0.002 0.000 1.112 139 F CA -1.397 56.604 58.000 0.002 0.000 0.986 139 F CB 1.243 40.262 39.000 0.032 0.000 1.285 139 F HN 0.408 nan 8.300 nan 0.000 0.440 140 N N -0.325 118.539 118.700 0.273 0.000 2.238 140 N HA 0.232 4.971 4.740 -0.002 0.000 0.222 140 N C -0.968 174.768 175.510 0.376 0.000 1.133 140 N CA -0.003 53.177 53.050 0.217 0.000 0.854 140 N CB 0.439 38.996 38.487 0.117 0.000 1.041 140 N HN 0.897 nan 8.380 nan 0.000 0.510 141 E N -0.339 120.124 120.200 0.438 0.000 2.388 141 E HA 0.251 4.599 4.350 -0.002 0.000 0.281 141 E C -1.605 175.048 176.600 0.089 0.000 1.046 141 E CA -0.882 55.712 56.400 0.323 0.000 0.825 141 E CB 0.637 30.445 29.700 0.180 0.000 1.243 141 E HN 0.034 nan 8.360 nan 0.000 0.438 142 I N 2.927 123.453 120.570 -0.074 0.000 2.395 142 I HA 0.254 4.423 4.170 -0.002 0.000 0.282 142 I C -0.174 175.771 176.117 -0.287 0.000 1.107 142 I CA -0.256 60.877 61.300 -0.280 0.000 1.210 142 I CB 0.558 38.385 38.000 -0.290 0.000 1.456 142 I HN 0.643 nan 8.210 nan 0.000 0.504 143 T N -0.453 113.824 114.554 -0.461 0.000 2.910 143 T HA 0.351 4.700 4.350 -0.002 0.000 0.287 143 T C 0.892 174.923 174.700 -1.115 0.000 1.050 143 T CA -0.844 60.815 62.100 -0.736 0.000 1.011 143 T CB 2.609 71.283 68.868 -0.324 0.000 1.195 143 T HN 0.379 nan 8.240 nan 0.000 0.540 144 K N 0.390 120.090 120.400 -1.167 0.000 2.009 144 K HA -0.171 4.148 4.320 -0.002 0.000 0.210 144 K C 1.765 178.178 176.600 -0.312 0.000 1.049 144 K CA 2.013 57.895 56.287 -0.675 0.000 0.929 144 K CB -0.390 31.972 32.500 -0.229 0.000 0.714 144 K HN 0.574 nan 8.250 nan 0.000 0.440 145 N N 0.190 118.760 118.700 -0.216 0.000 2.188 145 N HA -0.079 4.660 4.740 -0.002 0.000 0.184 145 N C 1.501 176.960 175.510 -0.084 0.000 1.018 145 N CA 1.237 54.225 53.050 -0.103 0.000 0.858 145 N CB -0.138 38.316 38.487 -0.054 0.000 0.989 145 N HN 0.312 nan 8.380 nan 0.000 0.426 146 A N 0.575 123.321 122.820 -0.124 0.000 1.930 146 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 146 A C 1.919 179.476 177.584 -0.045 0.000 1.175 146 A CA 0.866 52.870 52.037 -0.055 0.000 0.627 146 A CB -0.370 18.598 19.000 -0.053 0.000 0.815 146 A HN 0.117 nan 8.150 nan 0.000 0.443 147 I N -0.319 120.154 120.570 -0.162 0.000 2.286 147 I HA -0.154 4.015 4.170 -0.002 0.000 0.245 147 I C 2.497 178.645 176.117 0.051 0.000 1.104 147 I CA 1.482 62.724 61.300 -0.095 0.000 1.397 147 I CB -1.167 36.709 38.000 -0.208 0.000 1.072 147 I HN 0.461 nan 8.210 nan 0.000 0.417 148 R N 1.026 121.515 120.500 -0.018 0.000 2.080 148 R HA -0.247 4.091 4.340 -0.002 0.000 0.236 148 R C 2.232 178.587 176.300 0.092 0.000 1.137 148 R CA 1.974 58.090 56.100 0.028 0.000 0.943 148 R CB -0.141 30.159 30.300 0.000 0.000 0.846 148 R HN 0.289 nan 8.270 nan 0.000 0.431 149 Q N -0.254 119.590 119.800 0.072 0.000 2.226 149 Q HA -0.037 4.302 4.340 -0.002 0.000 0.204 149 Q C 1.936 178.003 176.000 0.111 0.000 0.975 149 Q CA 1.683 57.536 55.803 0.083 0.000 0.866 149 Q CB -0.068 28.707 28.738 0.062 0.000 0.915 149 Q HN 0.495 nan 8.270 nan 0.000 0.440 150 A N -0.547 122.364 122.820 0.152 0.000 1.930 150 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 150 A C 1.343 178.950 177.584 0.038 0.000 1.175 150 A CA 1.084 53.206 52.037 0.142 0.000 0.627 150 A CB -0.391 18.783 19.000 0.289 0.000 0.815 150 A HN 0.378 nan 8.150 nan 0.000 0.443 151 F N -0.536 119.436 119.950 0.037 0.000 2.727 151 F HA 0.127 4.653 4.527 -0.002 0.000 0.302 151 F C 1.851 177.707 175.800 0.094 0.000 1.097 151 F CA 0.367 58.386 58.000 0.032 0.000 1.330 151 F CB -0.310 38.570 39.000 -0.200 0.000 1.084 151 F HN 0.334 nan 8.300 nan 0.000 0.578 152 N N 1.741 120.566 118.700 0.209 0.000 2.092 152 N HA -0.129 4.610 4.740 -0.002 0.000 0.189 152 N C 0.115 175.703 175.510 0.130 0.000 1.040 152 N CA 1.184 54.326 53.050 0.153 0.000 0.845 152 N CB -0.009 38.542 38.487 0.107 0.000 1.017 152 N HN 0.153 nan 8.380 nan 0.000 0.426 153 K N 0.613 121.073 120.400 0.100 0.000 2.562 153 K HA 0.387 4.706 4.320 -0.002 0.000 0.206 153 K C -2.632 174.003 176.600 0.059 0.000 1.033 153 K CA -1.611 54.721 56.287 0.074 0.000 1.029 153 K CB 1.676 34.206 32.500 0.051 0.000 1.393 153 K HN 0.158 nan 8.250 nan 0.000 0.539 154 P HA 0.122 nan 4.420 nan 0.000 0.287 154 P C 0.005 177.320 177.300 0.024 0.000 1.281 154 P CA 0.020 63.148 63.100 0.046 0.000 0.781 154 P CB 1.562 33.346 31.700 0.140 0.000 0.903 155 G N 3.022 111.817 108.800 -0.008 0.000 2.588 155 G HA2 0.241 4.200 3.960 -0.002 0.000 0.278 155 G HA3 0.241 4.200 3.960 -0.002 0.000 0.278 155 G C -0.223 174.666 174.900 -0.018 0.000 1.307 155 G CA -0.373 44.718 45.100 -0.015 0.000 1.016 155 G HN 0.437 nan 8.290 nan 0.000 0.503 156 E N -1.044 119.142 120.200 -0.023 0.000 2.250 156 E HA 0.290 4.639 4.350 -0.002 0.000 0.265 156 E C -0.244 176.331 176.600 -0.040 0.000 1.033 156 E CA -0.969 55.419 56.400 -0.021 0.000 0.888 156 E CB 2.035 31.725 29.700 -0.018 0.000 1.151 156 E HN 0.238 nan 8.360 nan 0.000 0.412 157 L N 2.348 123.548 121.223 -0.038 0.000 2.490 157 L HA 0.047 4.386 4.340 -0.002 0.000 0.274 157 L C 0.102 176.931 176.870 -0.069 0.000 1.201 157 L CA 0.308 55.115 54.840 -0.054 0.000 0.869 157 L CB 0.127 42.161 42.059 -0.041 0.000 1.123 157 L HN 0.291 nan 8.230 nan 0.000 0.484 158 N N 4.453 123.096 118.700 -0.096 0.000 2.527 158 N HA 0.051 4.790 4.740 -0.002 0.000 0.236 158 N C 0.810 176.219 175.510 -0.168 0.000 0.999 158 N CA -0.292 52.688 53.050 -0.117 0.000 0.935 158 N CB 0.579 38.999 38.487 -0.111 0.000 1.132 158 N HN 0.737 nan 8.380 nan 0.000 0.511 159 I N 2.841 123.306 120.570 -0.175 0.000 2.423 159 I HA -0.194 3.975 4.170 -0.002 0.000 0.254 159 I C 1.233 177.160 176.117 -0.318 0.000 1.151 159 I CA 1.348 62.487 61.300 -0.267 0.000 1.421 159 I CB 0.113 37.993 38.000 -0.200 0.000 1.079 159 I HN 0.482 nan 8.210 nan 0.000 0.431 160 D N 0.184 120.460 120.400 -0.207 0.000 2.117 160 D HA -0.126 4.513 4.640 -0.002 0.000 0.198 160 D C 2.297 178.455 176.300 -0.238 0.000 0.982 160 D CA 0.991 54.883 54.000 -0.179 0.000 0.828 160 D CB -0.189 40.581 40.800 -0.051 0.000 0.967 160 D HN 0.408 nan 8.370 nan 0.000 0.464 161 R N 0.511 120.882 120.500 -0.215 0.000 2.092 161 R HA -0.034 4.304 4.340 -0.002 0.000 0.231 161 R C 2.438 178.555 176.300 -0.305 0.000 1.119 161 R CA 0.484 56.457 56.100 -0.211 0.000 0.970 161 R CB -0.317 29.888 30.300 -0.158 0.000 0.864 161 R HN 0.064 nan 8.270 nan 0.000 0.440 162 V N 2.062 121.740 119.914 -0.393 0.000 2.295 162 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 162 V C 1.740 177.385 176.094 -0.748 0.000 1.049 162 V CA 1.786 63.751 62.300 -0.559 0.000 1.024 162 V CB -0.515 30.864 31.823 -0.739 0.000 0.648 162 V HN 0.334 nan 8.190 nan 0.000 0.447 163 N N 0.597 118.787 118.700 -0.850 0.000 2.166 163 N HA -0.115 4.624 4.740 -0.002 0.000 0.186 163 N C 1.833 176.921 175.510 -0.703 0.000 1.019 163 N CA 1.616 53.953 53.050 -1.189 0.000 0.856 163 N CB -0.480 37.269 38.487 -1.230 0.000 0.993 163 N HN 0.508 nan 8.380 nan 0.000 0.426 164 A N 0.704 123.259 122.820 -0.442 0.000 1.930 164 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 164 A C 2.245 179.653 177.584 -0.295 0.000 1.175 164 A CA 1.478 53.345 52.037 -0.284 0.000 0.627 164 A CB -0.484 18.395 19.000 -0.203 0.000 0.815 164 A HN 0.262 nan 8.150 nan 0.000 0.443 165 Q N -0.569 119.029 119.800 -0.337 0.000 2.083 165 Q HA -0.149 4.190 4.340 -0.002 0.000 0.198 165 Q C 2.055 177.856 176.000 -0.332 0.000 0.969 165 Q CA 1.849 57.482 55.803 -0.284 0.000 0.838 165 Q CB -0.249 28.339 28.738 -0.250 0.000 0.900 165 Q HN 0.575 nan 8.270 nan 0.000 0.436 166 Q N -0.348 119.141 119.800 -0.517 0.000 2.172 166 Q HA 0.063 4.402 4.340 -0.002 0.000 0.200 166 Q C 2.009 177.577 176.000 -0.720 0.000 0.964 166 Q CA 1.293 56.696 55.803 -0.666 0.000 0.855 166 Q CB -0.562 27.603 28.738 -0.955 0.000 0.918 166 Q HN 0.492 nan 8.270 nan 0.000 0.444 167 A N 1.580 124.124 122.820 -0.460 0.000 1.908 167 A HA -0.237 4.081 4.320 -0.002 0.000 0.218 167 A C 2.223 179.634 177.584 -0.289 0.000 1.181 167 A CA 1.756 53.620 52.037 -0.288 0.000 0.627 167 A CB -0.564 18.343 19.000 -0.156 0.000 0.818 167 A HN 0.300 nan 8.150 nan 0.000 0.445 168 R N -0.897 119.451 120.500 -0.254 0.000 2.080 168 R HA -0.167 4.172 4.340 -0.002 0.000 0.236 168 R C 2.345 178.561 176.300 -0.140 0.000 1.137 168 R CA 1.515 57.492 56.100 -0.205 0.000 0.943 168 R CB -0.278 29.920 30.300 -0.169 0.000 0.846 168 R HN 0.342 nan 8.270 nan 0.000 0.431 169 R N -0.085 120.362 120.500 -0.088 0.000 2.091 169 R HA -0.144 4.194 4.340 -0.002 0.000 0.238 169 R C 2.226 178.653 176.300 0.213 0.000 1.136 169 R CA 1.269 57.403 56.100 0.057 0.000 0.959 169 R CB -0.776 29.599 30.300 0.124 0.000 0.856 169 R HN 0.273 nan 8.270 nan 0.000 0.437 170 F N 1.360 121.261 119.950 -0.082 0.000 2.075 170 F HA -0.122 4.404 4.527 -0.002 0.000 0.297 170 F C 2.494 178.206 175.800 -0.148 0.000 1.113 170 F CA 1.146 59.098 58.000 -0.079 0.000 1.218 170 F CB -1.201 37.745 39.000 -0.089 0.000 0.984 170 F HN 0.003 nan 8.300 nan 0.000 0.472 171 M N -1.332 118.177 119.600 -0.151 0.000 2.296 171 M HA -0.106 4.373 4.480 -0.002 0.000 0.265 171 M C 1.247 177.402 176.300 -0.242 0.000 1.064 171 M CA 1.796 56.814 55.300 -0.470 0.000 1.109 171 M CB -0.782 31.011 32.600 -1.346 0.000 1.396 171 M HN -0.112 nan 8.290 nan 0.000 0.430 172 D N 1.020 121.336 120.400 -0.140 0.000 2.144 172 D HA -0.103 4.536 4.640 -0.002 0.000 0.200 172 D C 2.159 178.464 176.300 0.008 0.000 0.978 172 D CA 1.148 55.111 54.000 -0.061 0.000 0.833 172 D CB -0.170 40.610 40.800 -0.033 0.000 0.961 172 D HN 0.284 nan 8.370 nan 0.000 0.470 173 R N 0.588 121.093 120.500 0.009 0.000 2.075 173 R HA -0.037 4.302 4.340 -0.002 0.000 0.232 173 R C 1.991 178.294 176.300 0.004 0.000 1.126 173 R CA 0.911 56.989 56.100 -0.037 0.000 0.963 173 R CB -0.823 29.388 30.300 -0.149 0.000 0.858 173 R HN 0.015 nan 8.270 nan 0.000 0.435 174 V N -0.170 119.764 119.914 0.033 0.000 2.255 174 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 174 V C 2.317 178.406 176.094 -0.007 0.000 1.051 174 V CA 1.951 64.300 62.300 0.083 0.000 1.018 174 V CB -0.417 31.546 31.823 0.234 0.000 0.641 174 V HN 0.193 nan 8.190 nan 0.000 0.445 175 V N 0.636 120.480 119.914 -0.117 0.000 2.261 175 V HA -0.182 3.936 4.120 -0.002 0.000 0.246 175 V C 2.642 178.747 176.094 0.017 0.000 1.047 175 V CA 2.252 64.443 62.300 -0.182 0.000 1.015 175 V CB -1.506 30.236 31.823 -0.135 0.000 0.642 175 V HN 0.612 nan 8.190 nan 0.000 0.446 176 G N -1.331 107.525 108.800 0.093 0.000 2.459 176 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 176 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 176 G C 1.399 176.405 174.900 0.177 0.000 1.183 176 G CA 1.138 46.330 45.100 0.154 0.000 0.776 176 G HN 0.538 nan 8.290 nan 0.000 0.552 177 Y N -0.336 119.975 120.300 0.020 0.000 2.544 177 Y HA 0.345 4.894 4.550 -0.002 0.000 0.286 177 Y C 2.653 178.568 175.900 0.025 0.000 1.141 177 Y CA 0.389 58.505 58.100 0.027 0.000 1.299 177 Y CB 0.189 38.690 38.460 0.069 0.000 1.030 177 Y HN 0.141 nan 8.280 nan 0.000 0.543 178 M N -2.308 117.433 119.600 0.236 0.000 2.421 178 M HA 0.038 4.517 4.480 -0.002 0.000 0.258 178 M C 1.326 177.740 176.300 0.191 0.000 1.122 178 M CA 0.300 55.760 55.300 0.267 0.000 1.078 178 M CB 0.536 33.437 32.600 0.502 0.000 1.380 178 M HN -0.018 nan 8.290 nan 0.000 0.499 179 V N -1.104 118.877 119.914 0.112 0.000 2.795 179 V HA -0.036 4.083 4.120 -0.002 0.000 0.243 179 V C 2.146 178.111 176.094 -0.216 0.000 1.069 179 V CA 1.239 63.515 62.300 -0.040 0.000 1.089 179 V CB 0.123 31.852 31.823 -0.156 0.000 0.756 179 V HN 0.316 nan 8.190 nan 0.000 0.471 180 S N 0.710 116.231 115.700 -0.298 0.000 2.365 180 S HA -0.141 4.328 4.470 -0.002 0.000 0.225 180 S C -0.205 173.650 174.600 -1.241 0.000 1.039 180 S CA 2.151 60.002 58.200 -0.582 0.000 1.033 180 S CB -1.192 61.722 63.200 -0.475 0.000 0.887 180 S HN 0.469 nan 8.310 nan 0.000 0.447 181 P HA -0.049 nan 4.420 nan 0.000 0.217 181 P C 1.556 178.606 177.300 -0.416 0.000 1.150 181 P CA 0.605 63.075 63.100 -1.050 0.000 0.832 181 P CB -0.013 31.409 31.700 -0.464 0.000 0.787 182 L N -0.996 120.071 121.223 -0.259 0.000 2.093 182 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 182 L C 2.046 178.886 176.870 -0.049 0.000 1.085 182 L CA 1.722 56.517 54.840 -0.075 0.000 0.755 182 L CB -1.303 40.760 42.059 0.007 0.000 0.904 182 L HN -0.105 nan 8.230 nan 0.000 0.435 183 L N -1.981 119.161 121.223 -0.135 0.000 2.093 183 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 183 L C 2.427 179.381 176.870 0.140 0.000 1.085 183 L CA 0.916 55.748 54.840 -0.014 0.000 0.755 183 L CB -0.728 41.314 42.059 -0.029 0.000 0.904 183 L HN 0.427 nan 8.230 nan 0.000 0.435 184 W N 0.711 122.039 121.300 0.048 0.000 2.381 184 W HA -0.178 4.481 4.660 -0.002 0.000 0.301 184 W C 2.645 179.185 176.519 0.036 0.000 1.205 184 W CA 0.917 58.285 57.345 0.037 0.000 1.285 184 W CB -0.911 28.566 29.460 0.028 0.000 1.133 184 W HN 0.132 nan 8.180 nan 0.000 0.521 185 K N 1.058 121.609 120.400 0.253 0.000 2.025 185 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 185 K C 1.811 178.478 176.600 0.112 0.000 1.049 185 K CA 1.675 58.055 56.287 0.156 0.000 0.933 185 K CB -0.451 32.115 32.500 0.110 0.000 0.714 185 K HN -0.235 nan 8.250 nan 0.000 0.438 186 K N -0.450 120.008 120.400 0.098 0.000 2.137 186 K HA 0.063 4.382 4.320 -0.002 0.000 0.202 186 K C 1.904 178.555 176.600 0.086 0.000 1.052 186 K CA 1.043 57.377 56.287 0.079 0.000 0.961 186 K CB 0.036 32.576 32.500 0.067 0.000 0.741 186 K HN 0.183 nan 8.250 nan 0.000 0.452 187 I N -0.615 120.021 120.570 0.110 0.000 3.632 187 I HA 0.153 4.322 4.170 -0.002 0.000 0.246 187 I C 0.161 176.352 176.117 0.123 0.000 1.125 187 I CA 0.180 61.546 61.300 0.110 0.000 1.519 187 I CB 0.255 38.325 38.000 0.117 0.000 1.555 187 I HN -0.066 nan 8.210 nan 0.000 0.452 188 A N -0.347 122.573 122.820 0.168 0.000 2.599 188 A HA 0.731 5.050 4.320 -0.002 0.000 0.294 188 A C -0.943 176.764 177.584 0.205 0.000 1.055 188 A CA -0.656 51.470 52.037 0.149 0.000 0.683 188 A CB 0.872 19.939 19.000 0.111 0.000 1.278 188 A HN -0.002 nan 8.150 nan 0.000 0.412 189 R N -0.015 120.530 120.500 0.076 0.000 2.738 189 R HA 0.496 4.835 4.340 -0.002 0.000 0.268 189 R C 1.544 177.764 176.300 -0.132 0.000 1.062 189 R CA 1.601 57.628 56.100 -0.123 0.000 1.158 189 R CB 0.290 30.459 30.300 -0.220 0.000 1.046 189 R HN 2.274 nan 8.270 nan 0.000 0.493 190 G N 0.557 109.116 108.800 -0.403 0.000 2.212 190 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.266 190 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.266 190 G C 0.029 175.027 174.900 0.163 0.000 0.978 190 G CA 0.326 45.346 45.100 -0.133 0.000 0.632 190 G HN 0.373 nan 8.290 nan 0.000 0.537 191 L N 0.797 122.246 121.223 0.377 0.000 2.453 191 L HA 0.600 4.938 4.340 -0.002 0.000 0.261 191 L C 0.713 177.810 176.870 0.379 0.000 1.179 191 L CA -0.146 54.899 54.840 0.341 0.000 0.813 191 L CB 1.314 43.583 42.059 0.351 0.000 1.110 191 L HN 0.165 nan 8.230 nan 0.000 0.466 192 S N 0.036 115.911 115.700 0.292 0.000 2.599 192 S HA 0.850 5.319 4.470 -0.002 0.000 0.294 192 S C -0.832 173.902 174.600 0.223 0.000 1.094 192 S CA -0.623 57.708 58.200 0.218 0.000 0.931 192 S CB 2.145 65.448 63.200 0.173 0.000 1.093 192 S HN 0.705 nan 8.310 nan 0.000 0.488 193 A N 0.607 123.482 122.820 0.092 0.000 2.435 193 A HA 0.902 5.221 4.320 -0.002 0.000 0.304 193 A C -0.343 177.257 177.584 0.027 0.000 1.064 193 A CA -0.663 51.384 52.037 0.017 0.000 0.727 193 A CB 1.621 20.564 19.000 -0.094 0.000 1.284 193 A HN 1.006 nan 8.150 nan 0.000 0.415 194 G N 0.215 109.021 108.800 0.010 0.000 2.687 194 G HA2 0.473 4.432 3.960 -0.002 0.000 0.301 194 G HA3 0.473 4.432 3.960 -0.002 0.000 0.301 194 G C 0.394 175.287 174.900 -0.011 0.000 1.416 194 G CA -0.447 44.663 45.100 0.018 0.000 1.005 194 G HN 0.913 nan 8.290 nan 0.000 0.509 195 R N 1.300 121.790 120.500 -0.018 0.000 2.136 195 R HA -0.179 4.160 4.340 -0.002 0.000 0.242 195 R C 1.910 178.206 176.300 -0.006 0.000 1.131 195 R CA 2.548 58.636 56.100 -0.020 0.000 0.937 195 R CB -0.204 30.064 30.300 -0.053 0.000 0.863 195 R HN 0.400 nan 8.270 nan 0.000 0.435 196 V N -0.134 119.777 119.914 -0.006 0.000 2.685 196 V HA -0.087 4.032 4.120 -0.002 0.000 0.244 196 V C 2.091 178.190 176.094 0.009 0.000 1.054 196 V CA 1.213 63.517 62.300 0.007 0.000 1.076 196 V CB -0.252 31.571 31.823 -0.000 0.000 0.725 196 V HN 0.317 nan 8.190 nan 0.000 0.467 197 Q N 0.676 120.484 119.800 0.012 0.000 2.173 197 Q HA -0.194 4.145 4.340 -0.002 0.000 0.208 197 Q C 2.377 178.375 176.000 -0.002 0.000 0.989 197 Q CA 2.228 58.045 55.803 0.022 0.000 0.872 197 Q CB -0.526 28.248 28.738 0.060 0.000 0.909 197 Q HN 0.555 nan 8.270 nan 0.000 0.420 198 S N -0.641 115.042 115.700 -0.029 0.000 2.428 198 S HA -0.044 4.425 4.470 -0.002 0.000 0.230 198 S C 1.881 176.446 174.600 -0.060 0.000 1.014 198 S CA 0.816 58.965 58.200 -0.085 0.000 0.957 198 S CB 0.038 63.172 63.200 -0.111 0.000 0.784 198 S HN 0.166 nan 8.310 nan 0.000 0.499 199 V N 1.712 121.619 119.914 -0.013 0.000 2.488 199 V HA -0.032 4.087 4.120 -0.002 0.000 0.246 199 V C 2.590 178.727 176.094 0.072 0.000 1.046 199 V CA 1.384 63.708 62.300 0.039 0.000 1.053 199 V CB -1.099 30.779 31.823 0.091 0.000 0.679 199 V HN 0.500 nan 8.190 nan 0.000 0.458 200 A N 0.164 122.987 122.820 0.005 0.000 1.877 200 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 200 A C 2.384 179.899 177.584 -0.115 0.000 1.186 200 A CA 1.977 53.972 52.037 -0.070 0.000 0.620 200 A CB -0.699 18.247 19.000 -0.090 0.000 0.822 200 A HN 0.314 nan 8.150 nan 0.000 0.443 201 V N 0.246 120.108 119.914 -0.086 0.000 2.407 201 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 201 V C 2.634 178.698 176.094 -0.050 0.000 1.055 201 V CA 2.277 64.524 62.300 -0.088 0.000 1.049 201 V CB -0.870 30.897 31.823 -0.093 0.000 0.662 201 V HN 0.685 nan 8.190 nan 0.000 0.455 202 R N -0.057 120.434 120.500 -0.015 0.000 2.091 202 R HA -0.177 4.162 4.340 -0.002 0.000 0.238 202 R C 2.297 178.668 176.300 0.119 0.000 1.136 202 R CA 1.764 57.888 56.100 0.040 0.000 0.959 202 R CB -0.352 29.964 30.300 0.026 0.000 0.856 202 R HN 0.456 nan 8.270 nan 0.000 0.437 203 L N 0.215 121.515 121.223 0.128 0.000 2.042 203 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 203 L C 2.444 179.413 176.870 0.165 0.000 1.076 203 L CA 1.176 56.087 54.840 0.118 0.000 0.749 203 L CB -0.356 41.626 42.059 -0.129 0.000 0.893 203 L HN 0.111 nan 8.230 nan 0.000 0.432 204 V N -1.140 118.789 119.914 0.025 0.000 2.427 204 V HA -0.209 3.910 4.120 -0.002 0.000 0.248 204 V C 2.361 178.526 176.094 0.117 0.000 1.051 204 V CA 1.254 63.610 62.300 0.093 0.000 1.048 204 V CB -0.119 31.653 31.823 -0.085 0.000 0.666 204 V HN 0.190 nan 8.190 nan 0.000 0.456 205 V N 0.082 120.045 119.914 0.081 0.000 2.307 205 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 205 V C 2.437 178.585 176.094 0.090 0.000 1.045 205 V CA 2.052 64.400 62.300 0.079 0.000 1.024 205 V CB -0.600 31.254 31.823 0.052 0.000 0.651 205 V HN 0.622 nan 8.190 nan 0.000 0.449 206 E N -0.117 120.148 120.200 0.109 0.000 2.077 206 E HA -0.267 4.081 4.350 -0.002 0.000 0.193 206 E C 2.390 179.043 176.600 0.088 0.000 0.989 206 E CA 1.220 57.684 56.400 0.107 0.000 0.800 206 E CB -0.204 29.581 29.700 0.143 0.000 0.746 206 E HN 0.301 nan 8.360 nan 0.000 0.452 207 R N 1.748 122.315 120.500 0.113 0.000 2.081 207 R HA -0.172 4.166 4.340 -0.002 0.000 0.235 207 R C 1.963 178.269 176.300 0.010 0.000 1.131 207 R CA 1.779 57.897 56.100 0.031 0.000 0.960 207 R CB -0.420 29.898 30.300 0.030 0.000 0.856 207 R HN 0.033 nan 8.270 nan 0.000 0.436 208 E N 0.160 120.391 120.200 0.053 0.000 2.118 208 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 208 E C 1.883 178.515 176.600 0.054 0.000 0.992 208 E CA 1.540 57.970 56.400 0.050 0.000 0.804 208 E CB -0.038 29.714 29.700 0.087 0.000 0.741 208 E HN 0.348 nan 8.360 nan 0.000 0.458 209 R N -0.235 120.300 120.500 0.059 0.000 2.153 209 R HA -0.001 4.338 4.340 -0.002 0.000 0.218 209 R C 2.250 178.586 176.300 0.061 0.000 1.072 209 R CA 1.153 57.290 56.100 0.062 0.000 0.990 209 R CB -0.045 30.293 30.300 0.062 0.000 0.889 209 R HN 0.258 nan 8.270 nan 0.000 0.452 210 E N 0.634 120.861 120.200 0.045 0.000 2.072 210 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 210 E C 1.901 178.539 176.600 0.063 0.000 0.985 210 E CA 1.029 57.456 56.400 0.046 0.000 0.801 210 E CB 0.010 29.707 29.700 -0.004 0.000 0.750 210 E HN 0.290 nan 8.360 nan 0.000 0.452 211 I N 0.857 121.439 120.570 0.020 0.000 2.226 211 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 211 I C 2.367 178.545 176.117 0.102 0.000 1.100 211 I CA 0.920 62.236 61.300 0.027 0.000 1.374 211 I CB -0.098 37.891 38.000 -0.019 0.000 1.057 211 I HN -0.029 nan 8.210 nan 0.000 0.413 212 K N 1.390 121.843 120.400 0.090 0.000 2.211 212 K HA -0.006 4.312 4.320 -0.002 0.000 0.203 212 K C 1.715 178.377 176.600 0.103 0.000 1.050 212 K CA 1.308 57.652 56.287 0.095 0.000 0.945 212 K CB -0.145 32.403 32.500 0.081 0.000 0.732 212 K HN 0.284 nan 8.250 nan 0.000 0.451 213 A N -0.599 122.289 122.820 0.114 0.000 2.275 213 A HA 0.165 4.483 4.320 -0.002 0.000 0.212 213 A C 0.143 177.815 177.584 0.146 0.000 1.201 213 A CA -0.475 51.626 52.037 0.106 0.000 0.843 213 A CB -0.446 18.607 19.000 0.087 0.000 0.873 213 A HN 0.245 nan 8.150 nan 0.000 0.492 214 F N 0.727 120.687 119.950 0.018 0.000 2.495 214 F HA 0.368 4.893 4.527 -0.002 0.000 0.365 214 F C 0.023 175.837 175.800 0.022 0.000 1.090 214 F CA -0.095 57.917 58.000 0.019 0.000 1.235 214 F CB 1.033 40.044 39.000 0.020 0.000 1.119 214 F HN -0.139 nan 8.300 nan 0.000 0.562 215 V N 8.276 127.796 119.914 -0.656 0.000 2.275 215 V HA 0.248 4.367 4.120 -0.002 0.000 0.272 215 V C -2.111 173.553 176.094 -0.718 0.000 1.028 215 V CA -1.824 60.185 62.300 -0.485 0.000 0.810 215 V CB 0.636 32.293 31.823 -0.276 0.000 1.043 215 V HN 0.654 nan 8.190 nan 0.000 0.453 216 P HA 0.074 nan 4.420 nan 0.000 0.260 216 P C -0.194 177.053 177.300 -0.088 0.000 1.172 216 P CA 0.480 63.467 63.100 -0.189 0.000 0.760 216 P CB 0.486 32.212 31.700 0.043 0.000 0.773 217 E N 1.504 121.716 120.200 0.020 0.000 2.191 217 E HA 0.226 4.575 4.350 -0.002 0.000 0.274 217 E C -0.365 176.381 176.600 0.243 0.000 0.948 217 E CA -0.860 55.590 56.400 0.083 0.000 0.802 217 E CB 1.637 31.362 29.700 0.041 0.000 1.137 217 E HN 0.435 nan 8.360 nan 0.000 0.397 218 E N 3.004 123.329 120.200 0.207 0.000 2.283 218 E HA 0.330 4.679 4.350 -0.002 0.000 0.278 218 E C -1.341 175.458 176.600 0.332 0.000 1.027 218 E CA -0.432 56.102 56.400 0.223 0.000 0.843 218 E CB 0.526 30.324 29.700 0.164 0.000 1.062 218 E HN 0.364 nan 8.360 nan 0.000 0.401 219 F N 1.936 121.922 119.950 0.061 0.000 2.641 219 F HA 0.605 5.131 4.527 -0.002 0.000 0.308 219 F C -2.085 173.757 175.800 0.071 0.000 1.105 219 F CA -1.195 56.878 58.000 0.122 0.000 0.964 219 F CB 0.612 39.651 39.000 0.063 0.000 1.294 219 F HN 0.294 nan 8.300 nan 0.000 0.442 220 W N 1.389 122.664 121.300 -0.042 0.000 2.719 220 W HA 0.761 5.420 4.660 -0.002 0.000 0.352 220 W C -0.803 175.736 176.519 0.033 0.000 1.085 220 W CA -0.489 56.800 57.345 -0.094 0.000 1.187 220 W CB 1.737 31.163 29.460 -0.056 0.000 1.417 220 W HN 0.587 nan 8.180 nan 0.000 0.557 221 E N 0.264 120.684 120.200 0.366 0.000 2.343 221 E HA 0.678 5.027 4.350 -0.002 0.000 0.270 221 E C -1.639 175.209 176.600 0.414 0.000 0.895 221 E CA -1.049 55.581 56.400 0.382 0.000 0.767 221 E CB 2.877 32.754 29.700 0.294 0.000 1.248 221 E HN 0.082 nan 8.360 nan 0.000 0.440 222 V N 2.236 122.398 119.914 0.414 0.000 2.623 222 V HA 0.293 4.412 4.120 -0.002 0.000 0.304 222 V C -1.239 174.939 176.094 0.140 0.000 1.054 222 V CA -0.821 61.638 62.300 0.265 0.000 0.882 222 V CB 2.005 33.965 31.823 0.229 0.000 1.002 222 V HN 0.642 nan 8.190 nan 0.000 0.424 223 D N 2.861 123.320 120.400 0.098 0.000 2.299 223 D HA 0.855 5.494 4.640 -0.002 0.000 0.243 223 D C -0.265 176.046 176.300 0.018 0.000 0.982 223 D CA -0.073 53.962 54.000 0.058 0.000 0.924 223 D CB 2.112 42.948 40.800 0.059 0.000 1.238 223 D HN 0.840 nan 8.370 nan 0.000 0.484 224 A N 0.544 123.364 122.820 0.001 0.000 2.381 224 A HA 0.613 4.931 4.320 -0.002 0.000 0.299 224 A C -0.717 176.832 177.584 -0.060 0.000 1.049 224 A CA -0.784 51.228 52.037 -0.042 0.000 0.715 224 A CB 1.044 20.018 19.000 -0.043 0.000 1.222 224 A HN 0.441 nan 8.150 nan 0.000 0.428 225 S N 1.557 117.209 115.700 -0.079 0.000 2.442 225 S HA 0.768 5.237 4.470 -0.002 0.000 0.297 225 S C 0.172 174.697 174.600 -0.126 0.000 1.131 225 S CA 0.103 58.258 58.200 -0.075 0.000 1.092 225 S CB 1.026 64.196 63.200 -0.049 0.000 0.998 225 S HN 1.436 nan 8.310 nan 0.000 0.478 226 T N -0.461 114.018 114.554 -0.125 0.000 2.773 226 T HA 0.743 5.091 4.350 -0.002 0.000 0.278 226 T C -0.467 174.176 174.700 -0.095 0.000 1.011 226 T CA -0.758 61.245 62.100 -0.160 0.000 1.014 226 T CB 1.520 70.257 68.868 -0.219 0.000 1.293 226 T HN 0.497 nan 8.240 nan 0.000 0.554 227 T N 1.931 116.431 114.554 -0.089 0.000 2.841 227 T HA 0.610 4.958 4.350 -0.002 0.000 0.285 227 T C 0.309 174.989 174.700 -0.033 0.000 0.991 227 T CA -0.579 61.490 62.100 -0.052 0.000 0.966 227 T CB 1.300 70.140 68.868 -0.047 0.000 0.962 227 T HN 1.061 nan 8.240 nan 0.000 0.438 228 T N 2.132 116.674 114.554 -0.019 0.000 2.726 228 T HA 0.241 4.590 4.350 -0.002 0.000 0.294 228 T C -1.686 173.011 174.700 -0.004 0.000 1.013 228 T CA -1.307 60.789 62.100 -0.006 0.000 0.996 228 T CB 0.233 69.100 68.868 -0.002 0.000 1.016 228 T HN 0.157 nan 8.240 nan 0.000 0.529 229 P HA -0.131 nan 4.420 nan 0.000 0.215 229 P C 2.092 179.392 177.300 0.000 0.000 1.153 229 P CA 1.634 64.736 63.100 0.003 0.000 0.853 229 P CB -0.204 31.500 31.700 0.007 0.000 0.788 230 S N -1.636 114.064 115.700 0.000 0.000 2.368 230 S HA -0.023 4.445 4.470 -0.002 0.000 0.225 230 S C 1.793 176.391 174.600 -0.003 0.000 1.030 230 S CA 1.556 59.755 58.200 -0.001 0.000 0.999 230 S CB -1.353 61.848 63.200 0.000 0.000 0.844 230 S HN 0.306 nan 8.310 nan 0.000 0.459 231 G N 0.284 109.081 108.800 -0.006 0.000 2.227 231 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.168 231 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.168 231 G C -0.351 174.543 174.900 -0.011 0.000 1.006 231 G CA -0.175 44.919 45.100 -0.010 0.000 0.684 231 G HN 0.555 nan 8.290 nan 0.000 0.489 232 E N 0.644 120.839 120.200 -0.008 0.000 2.383 232 E HA 0.518 4.867 4.350 -0.002 0.000 0.264 232 E C 0.754 177.346 176.600 -0.013 0.000 1.050 232 E CA 0.184 56.579 56.400 -0.008 0.000 0.896 232 E CB 1.189 30.887 29.700 -0.003 0.000 0.982 232 E HN 0.563 nan 8.360 nan 0.000 0.424 233 A N 2.767 125.579 122.820 -0.013 0.000 2.401 233 A HA 0.346 4.665 4.320 -0.002 0.000 0.259 233 A C -0.685 176.890 177.584 -0.015 0.000 1.103 233 A CA -0.273 51.753 52.037 -0.019 0.000 0.789 233 A CB 0.219 19.209 19.000 -0.017 0.000 1.035 233 A HN 0.363 nan 8.150 nan 0.000 0.491 234 L N 2.344 123.553 121.223 -0.022 0.000 2.439 234 L HA 0.696 5.034 4.340 -0.002 0.000 0.270 234 L C -0.083 176.775 176.870 -0.020 0.000 0.972 234 L CA -0.092 54.739 54.840 -0.014 0.000 0.836 234 L CB 1.497 43.549 42.059 -0.011 0.000 1.255 234 L HN 0.859 nan 8.230 nan 0.000 0.404 235 A N 6.070 128.886 122.820 -0.007 0.000 2.290 235 A HA 0.828 5.147 4.320 -0.002 0.000 0.310 235 A C -0.992 176.598 177.584 0.011 0.000 1.202 235 A CA -0.410 51.625 52.037 -0.004 0.000 0.837 235 A CB 0.465 19.467 19.000 0.003 0.000 1.139 235 A HN 0.748 nan 8.150 nan 0.000 0.509 236 L N 0.814 122.045 121.223 0.014 0.000 2.309 236 L HA 0.685 5.024 4.340 -0.002 0.000 0.261 236 L C -0.256 176.643 176.870 0.047 0.000 1.021 236 L CA -0.833 54.030 54.840 0.038 0.000 0.823 236 L CB 2.235 44.327 42.059 0.055 0.000 1.366 236 L HN 0.834 nan 8.230 nan 0.000 0.423 237 Q N 0.647 120.485 119.800 0.064 0.000 2.304 237 Q HA 0.467 4.806 4.340 -0.002 0.000 0.270 237 Q C -1.543 174.509 176.000 0.086 0.000 1.035 237 Q CA -0.571 55.280 55.803 0.079 0.000 0.781 237 Q CB 2.198 30.988 28.738 0.087 0.000 1.261 237 Q HN 0.377 nan 8.270 nan 0.000 0.444 238 V N 4.057 124.009 119.914 0.062 0.000 2.585 238 V HA 0.126 4.245 4.120 -0.002 0.000 0.296 238 V C 1.106 177.284 176.094 0.140 0.000 1.035 238 V CA 1.105 63.408 62.300 0.005 0.000 1.084 238 V CB 0.714 32.347 31.823 -0.317 0.000 0.953 238 V HN 1.114 nan 8.190 nan 0.000 0.483 239 T N 0.981 115.644 114.554 0.181 0.000 3.058 239 T HA 0.218 4.567 4.350 -0.002 0.000 0.247 239 T C 0.433 175.180 174.700 0.079 0.000 0.987 239 T CA 0.099 62.317 62.100 0.195 0.000 1.062 239 T CB 0.204 69.254 68.868 0.304 0.000 1.048 239 T HN 0.640 nan 8.240 nan 0.000 0.468 240 H N 0.401 119.567 119.070 0.161 0.000 2.865 240 H HA 0.778 5.333 4.556 -0.002 0.000 0.372 240 H C -1.028 174.351 175.328 0.086 0.000 1.173 240 H CA -0.803 55.330 56.048 0.142 0.000 1.147 240 H CB 1.790 31.591 29.762 0.065 0.000 1.805 240 H HN 0.340 nan 8.280 nan 0.000 0.553 241 Q N 1.345 121.227 119.800 0.136 0.000 2.269 241 Q HA 0.295 4.634 4.340 -0.002 0.000 0.263 241 Q C -1.010 174.905 176.000 -0.141 0.000 0.983 241 Q CA -0.577 55.096 55.803 -0.217 0.000 0.777 241 Q CB 0.583 29.235 28.738 -0.142 0.000 1.273 241 Q HN 0.906 nan 8.270 nan 0.000 0.440 242 N N 3.963 122.536 118.700 -0.212 0.000 2.747 242 N HA -0.195 4.544 4.740 -0.002 0.000 0.249 242 N C -1.081 174.409 175.510 -0.034 0.000 1.107 242 N CA 0.750 53.729 53.050 -0.118 0.000 0.707 242 N CB -0.582 37.846 38.487 -0.099 0.000 1.054 242 N HN 0.913 nan 8.380 nan 0.000 0.555 243 D N -2.414 117.987 120.400 0.002 0.000 3.076 243 D HA -0.170 4.469 4.640 -0.002 0.000 0.218 243 D C -0.418 175.974 176.300 0.154 0.000 1.156 243 D CA 1.264 55.295 54.000 0.052 0.000 0.921 243 D CB -0.360 40.440 40.800 -0.001 0.000 1.113 243 D HN 0.437 nan 8.370 nan 0.000 0.418 244 K N 0.096 120.587 120.400 0.153 0.000 2.316 244 K HA 0.479 4.797 4.320 -0.002 0.000 0.251 244 K C -2.584 174.074 176.600 0.096 0.000 0.934 244 K CA -1.803 54.561 56.287 0.128 0.000 0.802 244 K CB 1.783 34.321 32.500 0.062 0.000 1.171 244 K HN -0.198 nan 8.250 nan 0.000 0.426 245 P HA -0.089 nan 4.420 nan 0.000 0.264 245 P C -0.649 176.673 177.300 0.037 0.000 1.179 245 P CA 0.251 63.248 63.100 -0.172 0.000 0.763 245 P CB 0.173 31.797 31.700 -0.126 0.000 0.806 246 F N 4.940 124.845 119.950 -0.075 0.000 2.404 246 F HA 0.419 4.944 4.527 -0.002 0.000 0.358 246 F C 0.689 176.547 175.800 0.095 0.000 1.120 246 F CA -0.252 57.785 58.000 0.061 0.000 1.144 246 F CB 0.376 39.461 39.000 0.141 0.000 1.133 246 F HN 0.163 nan 8.300 nan 0.000 0.495 247 R N 7.627 127.892 120.500 -0.392 0.000 2.994 247 R HA 0.236 4.575 4.340 -0.002 0.000 0.219 247 R C -2.858 173.320 176.300 -0.203 0.000 1.645 247 R CA -1.261 54.695 56.100 -0.240 0.000 1.362 247 R CB 0.515 30.793 30.300 -0.036 0.000 1.572 247 R HN 0.409 nan 8.270 nan 0.000 0.659 248 P HA 0.017 nan 4.420 nan 0.000 0.270 248 P C 0.533 177.894 177.300 0.100 0.000 1.223 248 P CA -0.129 62.878 63.100 -0.155 0.000 0.785 248 P CB 1.310 32.856 31.700 -0.256 0.000 0.923 249 V N -2.522 117.457 119.914 0.108 0.000 3.528 249 V HA 0.268 4.387 4.120 -0.002 0.000 0.294 249 V C 0.432 176.695 176.094 0.281 0.000 1.404 249 V CA -0.070 62.371 62.300 0.234 0.000 1.065 249 V CB -1.022 30.884 31.823 0.138 0.000 0.904 249 V HN 0.758 nan 8.190 nan 0.000 0.435 250 N N -0.672 118.086 118.700 0.096 0.000 3.106 250 N HA 0.238 4.977 4.740 -0.002 0.000 0.253 250 N C 0.451 175.642 175.510 -0.531 0.000 1.506 250 N CA -0.431 52.645 53.050 0.044 0.000 0.876 250 N CB 2.005 40.507 38.487 0.025 0.000 1.452 250 N HN -0.079 nan 8.380 nan 0.000 0.542 251 K N 0.140 120.314 120.400 -0.377 0.000 2.097 251 K HA -0.095 4.224 4.320 -0.002 0.000 0.205 251 K C 1.006 177.340 176.600 -0.443 0.000 1.050 251 K CA 1.671 57.571 56.287 -0.644 0.000 0.938 251 K CB 0.024 32.388 32.500 -0.228 0.000 0.718 251 K HN 0.437 nan 8.250 nan 0.000 0.442 252 E N 0.859 120.913 120.200 -0.243 0.000 2.051 252 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 252 E C 2.061 178.568 176.600 -0.155 0.000 0.991 252 E CA 1.504 57.810 56.400 -0.156 0.000 0.799 252 E CB -0.048 29.601 29.700 -0.085 0.000 0.748 252 E HN 0.376 nan 8.360 nan 0.000 0.449 253 Q N -0.074 119.621 119.800 -0.174 0.000 2.084 253 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 253 Q C 2.135 178.071 176.000 -0.107 0.000 0.978 253 Q CA 1.708 57.443 55.803 -0.114 0.000 0.844 253 Q CB -0.267 28.405 28.738 -0.109 0.000 0.898 253 Q HN 0.278 nan 8.270 nan 0.000 0.426 254 T N 1.092 115.480 114.554 -0.278 0.000 2.746 254 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 254 T C 1.815 176.458 174.700 -0.095 0.000 1.039 254 T CA 0.952 62.934 62.100 -0.197 0.000 1.142 254 T CB -0.115 68.434 68.868 -0.532 0.000 0.866 254 T HN 0.217 nan 8.240 nan 0.000 0.444 255 Q N 0.615 120.319 119.800 -0.161 0.000 2.050 255 Q HA -0.080 4.259 4.340 -0.002 0.000 0.202 255 Q C 2.692 178.677 176.000 -0.026 0.000 0.980 255 Q CA 1.678 57.428 55.803 -0.089 0.000 0.840 255 Q CB -0.424 28.252 28.738 -0.102 0.000 0.898 255 Q HN 0.551 nan 8.270 nan 0.000 0.424 256 A N 0.690 123.505 122.820 -0.009 0.000 1.908 256 A HA -0.157 4.161 4.320 -0.002 0.000 0.218 256 A C 2.262 179.903 177.584 0.094 0.000 1.181 256 A CA 2.055 54.114 52.037 0.038 0.000 0.627 256 A CB -0.740 18.285 19.000 0.042 0.000 0.818 256 A HN 0.460 nan 8.150 nan 0.000 0.445 257 A N -0.807 122.102 122.820 0.148 0.000 1.930 257 A HA 0.046 4.365 4.320 -0.002 0.000 0.217 257 A C 2.198 179.779 177.584 -0.005 0.000 1.175 257 A CA 1.600 53.777 52.037 0.233 0.000 0.627 257 A CB -0.859 18.411 19.000 0.449 0.000 0.815 257 A HN 0.384 nan 8.150 nan 0.000 0.443 258 V N 0.040 119.947 119.914 -0.011 0.000 2.490 258 V HA -0.214 3.904 4.120 -0.002 0.000 0.250 258 V C 2.744 178.810 176.094 -0.047 0.000 1.061 258 V CA 2.297 64.561 62.300 -0.060 0.000 1.064 258 V CB -0.593 31.213 31.823 -0.028 0.000 0.670 258 V HN 0.568 nan 8.190 nan 0.000 0.461 259 S N -0.175 115.519 115.700 -0.010 0.000 2.383 259 S HA -0.022 4.447 4.470 -0.002 0.000 0.227 259 S C 1.845 176.454 174.600 0.016 0.000 1.026 259 S CA 1.190 59.393 58.200 0.005 0.000 0.981 259 S CB -0.213 62.997 63.200 0.016 0.000 0.818 259 S HN 0.482 nan 8.310 nan 0.000 0.472 260 L N 0.809 122.055 121.223 0.039 0.000 2.109 260 L HA 0.016 4.355 4.340 -0.002 0.000 0.207 260 L C 2.026 178.900 176.870 0.007 0.000 1.086 260 L CA 0.887 55.778 54.840 0.086 0.000 0.760 260 L CB -0.469 41.749 42.059 0.265 0.000 0.910 260 L HN 0.275 nan 8.230 nan 0.000 0.437 261 L N -0.624 120.508 121.223 -0.152 0.000 2.291 261 L HA -0.119 4.220 4.340 -0.002 0.000 0.214 261 L C 2.389 179.262 176.870 0.006 0.000 1.120 261 L CA 0.794 55.507 54.840 -0.212 0.000 0.799 261 L CB -0.298 41.513 42.059 -0.414 0.000 0.925 261 L HN 0.281 nan 8.230 nan 0.000 0.446 262 E N 0.246 120.448 120.200 0.004 0.000 2.158 262 E HA -0.159 4.190 4.350 -0.002 0.000 0.191 262 E C 1.713 178.351 176.600 0.064 0.000 0.982 262 E CA 0.806 57.228 56.400 0.037 0.000 0.823 262 E CB 0.168 29.875 29.700 0.010 0.000 0.766 262 E HN 0.474 nan 8.360 nan 0.000 0.468 263 K N 0.429 120.860 120.400 0.052 0.000 2.379 263 K HA 0.187 4.505 4.320 -0.002 0.000 0.194 263 K C 0.685 177.321 176.600 0.060 0.000 1.031 263 K CA -0.083 56.235 56.287 0.052 0.000 1.037 263 K CB 0.655 33.177 32.500 0.036 0.000 0.824 263 K HN -0.054 nan 8.250 nan 0.000 0.516 264 A N 1.810 124.660 122.820 0.050 0.000 2.448 264 A HA 0.181 4.500 4.320 -0.002 0.000 0.239 264 A C -0.079 177.516 177.584 0.018 0.000 1.080 264 A CA -0.040 51.980 52.037 -0.027 0.000 0.779 264 A CB 0.240 19.127 19.000 -0.189 0.000 1.026 264 A HN 0.121 nan 8.150 nan 0.000 0.499 265 R N 0.214 120.687 120.500 -0.044 0.000 2.294 265 R HA 0.499 4.838 4.340 -0.002 0.000 0.319 265 R C -1.825 174.449 176.300 -0.042 0.000 0.984 265 R CA -0.194 55.934 56.100 0.047 0.000 0.861 265 R CB 0.147 30.464 30.300 0.028 0.000 1.104 265 R HN 0.607 nan 8.270 nan 0.000 0.451 266 Y N 1.795 122.097 120.300 0.003 0.000 2.323 266 Y HA 0.499 5.048 4.550 -0.002 0.000 0.331 266 Y C 0.317 176.220 175.900 0.004 0.000 1.092 266 Y CA -0.234 57.868 58.100 0.003 0.000 1.150 266 Y CB 1.891 40.348 38.460 -0.006 0.000 1.200 266 Y HN 0.706 nan 8.280 nan 0.000 0.472 267 S N -0.124 115.649 115.700 0.123 0.000 2.537 267 S HA 0.528 4.997 4.470 -0.002 0.000 0.270 267 S C -1.533 173.103 174.600 0.061 0.000 1.142 267 S CA -1.110 57.136 58.200 0.077 0.000 0.870 267 S CB 0.888 64.112 63.200 0.040 0.000 1.112 267 S HN 0.308 nan 8.310 nan 0.000 0.466 268 V N 3.951 123.896 119.914 0.051 0.000 2.403 268 V HA 0.090 4.209 4.120 -0.002 0.000 0.265 268 V C 1.496 177.604 176.094 0.024 0.000 1.034 268 V CA -0.071 62.253 62.300 0.040 0.000 1.036 268 V CB -0.128 31.715 31.823 0.033 0.000 1.032 268 V HN 0.926 nan 8.190 nan 0.000 0.478 269 L N 3.307 124.541 121.223 0.019 0.000 2.093 269 L HA 0.090 4.429 4.340 -0.002 0.000 0.208 269 L C 1.097 177.969 176.870 0.004 0.000 1.085 269 L CA 1.425 56.269 54.840 0.005 0.000 0.755 269 L CB 0.251 42.308 42.059 -0.004 0.000 0.904 269 L HN 0.889 nan 8.230 nan 0.000 0.435 270 E N -0.895 119.311 120.200 0.009 0.000 2.388 270 E HA 0.225 4.574 4.350 -0.002 0.000 0.282 270 E C -1.040 175.567 176.600 0.013 0.000 1.026 270 E CA -0.760 55.644 56.400 0.007 0.000 0.820 270 E CB 1.459 31.159 29.700 0.001 0.000 1.226 270 E HN -0.005 nan 8.360 nan 0.000 0.432 271 R N 2.772 123.279 120.500 0.012 0.000 2.451 271 R HA 0.308 4.647 4.340 -0.002 0.000 0.307 271 R C -1.366 174.942 176.300 0.013 0.000 0.965 271 R CA -0.472 55.637 56.100 0.015 0.000 0.865 271 R CB 1.623 31.933 30.300 0.016 0.000 1.174 271 R HN 0.606 nan 8.270 nan 0.000 0.455 272 E N 3.422 123.631 120.200 0.015 0.000 2.129 272 E HA 0.130 4.478 4.350 -0.002 0.000 0.268 272 E C -1.356 175.255 176.600 0.018 0.000 0.900 272 E CA -0.628 55.781 56.400 0.015 0.000 0.755 272 E CB 1.234 30.943 29.700 0.014 0.000 1.117 272 E HN 0.496 nan 8.360 nan 0.000 0.410 273 D N 4.751 125.162 120.400 0.018 0.000 2.349 273 D HA 0.207 4.846 4.640 -0.002 0.000 0.232 273 D C -1.092 175.222 176.300 0.023 0.000 1.071 273 D CA -0.358 53.655 54.000 0.022 0.000 0.832 273 D CB 0.889 41.701 40.800 0.020 0.000 1.086 273 D HN 0.447 nan 8.370 nan 0.000 0.504 274 K N 1.943 122.361 120.400 0.029 0.000 2.498 274 K HA 0.586 4.905 4.320 -0.002 0.000 0.254 274 K C -3.062 173.566 176.600 0.046 0.000 0.933 274 K CA -1.759 54.547 56.287 0.032 0.000 0.806 274 K CB 2.886 35.402 32.500 0.027 0.000 1.301 274 K HN 0.004 nan 8.250 nan 0.000 0.432 275 P HA 0.064 nan 4.420 nan 0.000 0.286 275 P C -0.717 176.634 177.300 0.084 0.000 1.269 275 P CA -0.059 63.083 63.100 0.070 0.000 0.787 275 P CB 1.389 33.120 31.700 0.053 0.000 0.920 276 T N -0.403 114.228 114.554 0.129 0.000 2.910 276 T HA 0.827 5.176 4.350 -0.002 0.000 0.287 276 T C -0.104 174.732 174.700 0.227 0.000 1.050 276 T CA -0.613 61.567 62.100 0.133 0.000 1.011 276 T CB 1.534 70.451 68.868 0.082 0.000 1.195 276 T HN 0.580 nan 8.240 nan 0.000 0.540 277 T N -2.057 112.622 114.554 0.210 0.000 2.843 277 T HA 0.756 5.105 4.350 -0.002 0.000 0.302 277 T C -0.907 173.947 174.700 0.256 0.000 1.232 277 T CA -0.648 61.624 62.100 0.285 0.000 1.009 277 T CB 1.429 70.415 68.868 0.197 0.000 1.254 277 T HN 1.385 nan 8.240 nan 0.000 0.504 278 S N 0.248 116.164 115.700 0.360 0.000 2.547 278 S HA 0.724 5.193 4.470 -0.002 0.000 0.281 278 S C -1.138 173.711 174.600 0.415 0.000 1.118 278 S CA -1.109 57.299 58.200 0.346 0.000 0.947 278 S CB 1.529 64.986 63.200 0.427 0.000 1.053 278 S HN 0.899 nan 8.310 nan 0.000 0.482 279 K N 2.150 122.643 120.400 0.154 0.000 2.156 279 K HA 0.605 4.924 4.320 -0.002 0.000 0.250 279 K C -2.641 173.557 176.600 -0.671 0.000 0.955 279 K CA -2.334 53.888 56.287 -0.108 0.000 0.855 279 K CB 1.064 33.521 32.500 -0.072 0.000 1.101 279 K HN 0.484 nan 8.250 nan 0.000 0.434 280 P HA 0.004 nan 4.420 nan 0.000 0.272 280 P C -0.121 176.712 177.300 -0.777 0.000 1.223 280 P CA -0.245 61.869 63.100 -1.643 0.000 0.784 280 P CB 0.661 31.729 31.700 -1.052 0.000 0.923 281 G N 0.822 109.193 108.800 -0.716 0.000 2.606 281 G HA2 0.431 4.390 3.960 -0.002 0.000 0.252 281 G HA3 0.431 4.390 3.960 -0.002 0.000 0.252 281 G C -0.056 174.496 174.900 -0.580 0.000 1.206 281 G CA -0.248 44.573 45.100 -0.465 0.000 0.861 281 G HN 0.706 nan 8.290 nan 0.000 0.561 282 A N 1.400 123.848 122.820 -0.620 0.000 2.346 282 A HA 0.631 4.950 4.320 -0.002 0.000 0.252 282 A C -1.567 175.555 177.584 -0.771 0.000 1.089 282 A CA -0.981 50.371 52.037 -1.141 0.000 0.797 282 A CB 0.129 18.709 19.000 -0.701 0.000 1.047 282 A HN 0.596 nan 8.150 nan 0.000 0.494 283 P HA 0.141 nan 4.420 nan 0.000 0.269 283 P C -0.613 176.527 177.300 -0.266 0.000 1.215 283 P CA 0.023 62.875 63.100 -0.413 0.000 0.780 283 P CB 0.205 31.807 31.700 -0.164 0.000 0.898 284 F N 1.318 121.208 119.950 -0.100 0.000 2.545 284 F HA 0.138 4.664 4.527 -0.002 0.000 0.348 284 F C 1.346 177.111 175.800 -0.058 0.000 1.163 284 F CA 0.248 58.203 58.000 -0.075 0.000 1.331 284 F CB -0.353 38.616 39.000 -0.052 0.000 1.138 284 F HN 0.208 nan 8.300 nan 0.000 0.602 285 I N -2.728 117.961 120.570 0.199 0.000 3.239 285 I HA 0.465 4.634 4.170 -0.002 0.000 0.314 285 I C 0.781 176.926 176.117 0.047 0.000 1.126 285 I CA -0.881 60.473 61.300 0.091 0.000 0.973 285 I CB 1.437 39.480 38.000 0.071 0.000 1.252 285 I HN 0.421 nan 8.210 nan 0.000 0.463 286 T N 1.195 115.765 114.554 0.027 0.000 2.624 286 T HA -0.219 4.130 4.350 -0.002 0.000 0.268 286 T C 1.886 176.565 174.700 -0.035 0.000 1.041 286 T CA 2.740 64.847 62.100 0.011 0.000 1.159 286 T CB -0.574 68.348 68.868 0.091 0.000 0.863 286 T HN 0.861 nan 8.240 nan 0.000 0.434 287 S N 1.809 117.471 115.700 -0.063 0.000 2.355 287 S HA -0.163 4.306 4.470 -0.002 0.000 0.222 287 S C 2.360 176.876 174.600 -0.140 0.000 1.031 287 S CA 1.760 59.830 58.200 -0.216 0.000 0.993 287 S CB -1.354 61.641 63.200 -0.341 0.000 0.859 287 S HN 0.737 nan 8.310 nan 0.000 0.453 288 T N 1.035 115.555 114.554 -0.057 0.000 2.833 288 T HA -0.004 4.345 4.350 -0.002 0.000 0.269 288 T C 1.726 176.309 174.700 -0.195 0.000 1.054 288 T CA 1.135 63.231 62.100 -0.005 0.000 1.135 288 T CB -0.772 68.208 68.868 0.187 0.000 0.869 288 T HN 0.256 nan 8.240 nan 0.000 0.466 289 L N 1.328 122.348 121.223 -0.338 0.000 2.017 289 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 289 L C 2.720 179.345 176.870 -0.408 0.000 1.073 289 L CA 1.757 56.170 54.840 -0.712 0.000 0.745 289 L CB -0.947 40.855 42.059 -0.429 0.000 0.894 289 L HN 0.274 nan 8.230 nan 0.000 0.432 290 Q N -1.109 118.559 119.800 -0.219 0.000 2.096 290 Q HA -0.294 4.044 4.340 -0.002 0.000 0.204 290 Q C 2.252 178.185 176.000 -0.112 0.000 0.982 290 Q CA 1.905 57.632 55.803 -0.127 0.000 0.850 290 Q CB -0.223 28.457 28.738 -0.096 0.000 0.901 290 Q HN 0.593 nan 8.270 nan 0.000 0.422 291 Q N 0.610 120.337 119.800 -0.123 0.000 2.016 291 Q HA -0.124 4.215 4.340 -0.002 0.000 0.200 291 Q C 1.919 177.872 176.000 -0.079 0.000 0.978 291 Q CA 1.884 57.641 55.803 -0.077 0.000 0.833 291 Q CB -0.421 28.285 28.738 -0.054 0.000 0.895 291 Q HN 0.341 nan 8.270 nan 0.000 0.427 292 A N 0.308 123.057 122.820 -0.117 0.000 1.933 292 A HA -0.020 4.299 4.320 -0.002 0.000 0.218 292 A C 2.278 179.786 177.584 -0.126 0.000 1.175 292 A CA 1.796 53.784 52.037 -0.083 0.000 0.628 292 A CB -1.128 17.853 19.000 -0.031 0.000 0.814 292 A HN 0.543 nan 8.150 nan 0.000 0.444 293 A N -0.916 121.799 122.820 -0.176 0.000 1.930 293 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 293 A C 2.462 179.962 177.584 -0.140 0.000 1.175 293 A CA 2.082 54.035 52.037 -0.140 0.000 0.627 293 A CB -0.762 18.235 19.000 -0.006 0.000 0.815 293 A HN 0.558 nan 8.150 nan 0.000 0.443 294 S N -1.254 114.406 115.700 -0.067 0.000 2.377 294 S HA -0.098 4.370 4.470 -0.002 0.000 0.223 294 S C 2.044 176.607 174.600 -0.062 0.000 1.030 294 S CA 1.978 60.156 58.200 -0.037 0.000 0.970 294 S CB -0.466 62.729 63.200 -0.008 0.000 0.830 294 S HN 0.571 nan 8.310 nan 0.000 0.473 295 T N 1.910 116.429 114.554 -0.059 0.000 2.812 295 T HA 0.082 4.430 4.350 -0.002 0.000 0.264 295 T C 1.950 176.612 174.700 -0.063 0.000 1.042 295 T CA 0.930 63.003 62.100 -0.045 0.000 1.140 295 T CB -0.083 68.772 68.868 -0.022 0.000 0.870 295 T HN 0.399 nan 8.240 nan 0.000 0.445 296 R N 0.196 120.642 120.500 -0.090 0.000 2.105 296 R HA 0.298 4.636 4.340 -0.002 0.000 0.214 296 R C 2.026 178.214 176.300 -0.187 0.000 1.091 296 R CA 0.614 56.655 56.100 -0.099 0.000 1.007 296 R CB -0.058 30.206 30.300 -0.060 0.000 0.912 296 R HN 0.305 nan 8.270 nan 0.000 0.450 297 L N -0.557 120.460 121.223 -0.343 0.000 2.590 297 L HA 0.314 4.653 4.340 -0.002 0.000 0.227 297 L C 0.881 177.405 176.870 -0.577 0.000 1.099 297 L CA 0.296 54.750 54.840 -0.642 0.000 0.872 297 L CB 0.405 41.665 42.059 -1.332 0.000 1.088 297 L HN 0.439 nan 8.230 nan 0.000 0.479 298 G N 0.552 109.179 108.800 -0.288 0.000 2.160 298 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.251 298 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.251 298 G C -0.102 174.872 174.900 0.124 0.000 1.008 298 G CA -0.291 44.766 45.100 -0.073 0.000 0.724 298 G HN 0.108 nan 8.290 nan 0.000 0.514 299 F N 1.295 121.235 119.950 -0.016 0.000 2.404 299 F HA 0.628 5.154 4.527 -0.002 0.000 0.345 299 F C 1.249 177.034 175.800 -0.026 0.000 1.110 299 F CA -1.157 56.832 58.000 -0.019 0.000 1.130 299 F CB 0.924 39.913 39.000 -0.020 0.000 1.129 299 F HN 0.199 nan 8.300 nan 0.000 0.500 300 G N 1.816 110.712 108.800 0.160 0.000 2.606 300 G HA2 0.334 4.293 3.960 -0.002 0.000 0.252 300 G HA3 0.334 4.293 3.960 -0.002 0.000 0.252 300 G C 0.889 175.824 174.900 0.059 0.000 1.206 300 G CA -0.653 44.489 45.100 0.069 0.000 0.861 300 G HN 0.505 nan 8.290 nan 0.000 0.561 301 V N 0.611 120.550 119.914 0.041 0.000 2.324 301 V HA -0.220 3.899 4.120 -0.002 0.000 0.250 301 V C 2.866 178.977 176.094 0.028 0.000 1.060 301 V CA 2.478 64.800 62.300 0.036 0.000 1.042 301 V CB -0.559 31.294 31.823 0.050 0.000 0.650 301 V HN 0.870 nan 8.190 nan 0.000 0.450 302 K N 0.249 120.664 120.400 0.025 0.000 2.002 302 K HA -0.271 4.048 4.320 -0.002 0.000 0.209 302 K C 2.316 178.909 176.600 -0.013 0.000 1.048 302 K CA 2.157 58.452 56.287 0.013 0.000 0.930 302 K CB -0.235 32.274 32.500 0.014 0.000 0.714 302 K HN 0.385 nan 8.250 nan 0.000 0.438 303 K N -0.067 120.312 120.400 -0.035 0.000 2.001 303 K HA -0.172 4.147 4.320 -0.002 0.000 0.214 303 K C 1.963 178.499 176.600 -0.107 0.000 1.050 303 K CA 2.394 58.618 56.287 -0.104 0.000 0.934 303 K CB -0.340 32.054 32.500 -0.178 0.000 0.718 303 K HN 0.158 nan 8.250 nan 0.000 0.443 304 T N 1.330 115.857 114.554 -0.044 0.000 2.665 304 T HA -0.182 4.167 4.350 -0.002 0.000 0.268 304 T C 1.759 176.455 174.700 -0.008 0.000 1.035 304 T CA 1.778 63.880 62.100 0.004 0.000 1.151 304 T CB -0.113 68.790 68.868 0.057 0.000 0.862 304 T HN 0.218 nan 8.240 nan 0.000 0.438 305 M N 0.171 119.766 119.600 -0.008 0.000 2.296 305 M HA 0.162 4.641 4.480 -0.002 0.000 0.265 305 M C 2.184 178.483 176.300 -0.002 0.000 1.064 305 M CA 1.172 56.466 55.300 -0.009 0.000 1.109 305 M CB -1.073 31.525 32.600 -0.004 0.000 1.396 305 M HN 0.326 nan 8.290 nan 0.000 0.430 306 M N -1.075 118.520 119.600 -0.008 0.000 2.236 306 M HA -0.106 4.373 4.480 -0.002 0.000 0.266 306 M C 2.109 178.413 176.300 0.007 0.000 1.070 306 M CA 1.248 56.547 55.300 -0.000 0.000 1.137 306 M CB -0.184 32.407 32.600 -0.016 0.000 1.378 306 M HN 0.204 nan 8.290 nan 0.000 0.426 307 M N -0.573 119.019 119.600 -0.012 0.000 2.236 307 M HA -0.031 4.448 4.480 -0.002 0.000 0.266 307 M C 2.471 178.812 176.300 0.069 0.000 1.070 307 M CA 1.256 56.561 55.300 0.009 0.000 1.137 307 M CB -0.551 32.026 32.600 -0.040 0.000 1.378 307 M HN 0.303 nan 8.290 nan 0.000 0.426 308 A N 0.329 123.186 122.820 0.061 0.000 1.883 308 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 308 A C 2.083 179.748 177.584 0.135 0.000 1.186 308 A CA 1.930 54.021 52.037 0.090 0.000 0.624 308 A CB -0.954 18.063 19.000 0.028 0.000 0.822 308 A HN 0.558 nan 8.150 nan 0.000 0.444 309 Q N -0.732 119.132 119.800 0.107 0.000 2.061 309 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 309 Q C 2.378 178.504 176.000 0.209 0.000 0.984 309 Q CA 1.750 57.662 55.803 0.182 0.000 0.846 309 Q CB -0.132 28.680 28.738 0.123 0.000 0.902 309 Q HN 0.660 nan 8.270 nan 0.000 0.421 310 R N -0.195 120.381 120.500 0.127 0.000 2.115 310 R HA -0.085 4.254 4.340 -0.002 0.000 0.230 310 R C 2.404 178.771 176.300 0.112 0.000 1.111 310 R CA 0.881 57.036 56.100 0.091 0.000 0.976 310 R CB -0.142 30.194 30.300 0.061 0.000 0.870 310 R HN 0.312 nan 8.270 nan 0.000 0.445 311 L N -0.668 120.664 121.223 0.182 0.000 2.027 311 L HA -0.216 4.122 4.340 -0.002 0.000 0.206 311 L C 2.404 179.410 176.870 0.228 0.000 1.074 311 L CA 1.279 56.279 54.840 0.266 0.000 0.745 311 L CB -0.596 41.657 42.059 0.323 0.000 0.898 311 L HN 0.189 nan 8.230 nan 0.000 0.433 312 Y N 1.334 121.714 120.300 0.133 0.000 2.097 312 Y HA -0.281 4.268 4.550 -0.002 0.000 0.282 312 Y C 2.383 178.335 175.900 0.087 0.000 1.152 312 Y CA 1.756 59.935 58.100 0.131 0.000 1.136 312 Y CB -0.382 38.170 38.460 0.153 0.000 0.975 312 Y HN 0.192 nan 8.280 nan 0.000 0.498 313 E N -0.038 120.010 120.200 -0.253 0.000 2.333 313 E HA -0.104 4.245 4.350 -0.002 0.000 0.198 313 E C 1.964 178.391 176.600 -0.287 0.000 1.007 313 E CA 0.663 56.849 56.400 -0.357 0.000 0.845 313 E CB -0.217 29.418 29.700 -0.108 0.000 0.766 313 E HN 0.587 nan 8.360 nan 0.000 0.507 314 A N 0.324 122.983 122.820 -0.268 0.000 2.218 314 A HA 0.284 4.602 4.320 -0.002 0.000 0.209 314 A C 1.717 178.944 177.584 -0.597 0.000 1.168 314 A CA 0.720 52.498 52.037 -0.432 0.000 0.804 314 A CB -0.052 18.648 19.000 -0.499 0.000 0.834 314 A HN 0.302 nan 8.150 nan 0.000 0.482 315 G N -2.257 106.316 108.800 -0.378 0.000 2.141 315 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.242 315 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.242 315 G C 0.472 175.329 174.900 -0.071 0.000 0.982 315 G CA 0.632 45.599 45.100 -0.223 0.000 0.662 315 G HN 0.442 nan 8.290 nan 0.000 0.527 316 Y N 0.024 120.364 120.300 0.067 0.000 2.448 316 Y HA 0.442 4.991 4.550 -0.002 0.000 0.289 316 Y C 1.864 177.920 175.900 0.260 0.000 1.114 316 Y CA 0.381 58.551 58.100 0.117 0.000 1.235 316 Y CB 0.122 38.590 38.460 0.013 0.000 1.045 316 Y HN 0.668 nan 8.280 nan 0.000 0.554 317 I N -3.324 117.485 120.570 0.397 0.000 3.174 317 I HA 0.607 4.776 4.170 -0.002 0.000 0.313 317 I C 0.027 176.335 176.117 0.320 0.000 1.155 317 I CA -1.322 60.174 61.300 0.328 0.000 0.977 317 I CB 1.969 40.161 38.000 0.320 0.000 1.248 317 I HN -0.125 nan 8.210 nan 0.000 0.453 318 T N -0.351 114.334 114.554 0.219 0.000 2.766 318 T HA 0.210 4.559 4.350 -0.002 0.000 0.295 318 T C -0.090 174.743 174.700 0.222 0.000 1.024 318 T CA -0.088 62.154 62.100 0.237 0.000 1.018 318 T CB 0.342 69.274 68.868 0.108 0.000 1.002 318 T HN 0.513 nan 8.240 nan 0.000 0.532 319 Y N 2.791 123.047 120.300 -0.073 0.000 2.904 319 Y HA 0.037 4.586 4.550 -0.002 0.000 0.336 319 Y C 1.595 177.318 175.900 -0.296 0.000 1.263 319 Y CA -0.989 56.797 58.100 -0.523 0.000 1.547 319 Y CB 0.382 38.586 38.460 -0.428 0.000 1.272 319 Y HN 0.645 nan 8.280 nan 0.000 0.596 320 M N 4.715 123.877 119.600 -0.730 0.000 2.494 320 M HA 0.251 4.730 4.480 -0.002 0.000 0.232 320 M C -0.650 175.334 176.300 -0.526 0.000 1.137 320 M CA 0.978 56.004 55.300 -0.457 0.000 1.012 320 M CB -0.424 32.018 32.600 -0.263 0.000 1.567 320 M HN 0.551 nan 8.290 nan 0.000 0.486 321 R N 1.067 121.023 120.500 -0.905 0.000 2.312 321 R HA 0.567 4.906 4.340 -0.002 0.000 0.310 321 R C -0.721 175.409 176.300 -0.283 0.000 1.064 321 R CA -0.035 55.738 56.100 -0.545 0.000 0.983 321 R CB 1.251 31.186 30.300 -0.608 0.000 1.139 321 R HN 0.299 nan 8.270 nan 0.000 0.536 322 T N 0.055 114.532 114.554 -0.129 0.000 2.802 322 T HA 0.200 4.549 4.350 -0.002 0.000 0.311 322 T C -1.334 173.386 174.700 0.033 0.000 1.405 322 T CA -0.675 61.402 62.100 -0.038 0.000 1.016 322 T CB 1.490 70.345 68.868 -0.022 0.000 1.352 322 T HN 0.625 nan 8.240 nan 0.000 0.498 323 D N 0.223 120.667 120.400 0.073 0.000 2.636 323 D HA 0.308 4.947 4.640 -0.002 0.000 0.270 323 D C -0.182 176.172 176.300 0.089 0.000 1.430 323 D CA -0.326 53.727 54.000 0.088 0.000 0.796 323 D CB 0.381 41.238 40.800 0.096 0.000 1.117 323 D HN 0.353 nan 8.370 nan 0.000 0.480 324 S N 0.037 115.796 115.700 0.098 0.000 2.437 324 S HA 0.429 4.898 4.470 -0.002 0.000 0.305 324 S C 0.816 175.465 174.600 0.082 0.000 1.109 324 S CA -0.375 57.886 58.200 0.101 0.000 1.099 324 S CB 1.047 64.334 63.200 0.145 0.000 1.004 324 S HN 0.228 nan 8.310 nan 0.000 0.475 325 T N 1.233 115.833 114.554 0.076 0.000 3.206 325 T HA 0.195 4.544 4.350 -0.002 0.000 0.253 325 T C 0.556 175.318 174.700 0.104 0.000 1.042 325 T CA -0.538 61.599 62.100 0.063 0.000 0.931 325 T CB -0.545 68.355 68.868 0.053 0.000 1.029 325 T HN 0.606 nan 8.240 nan 0.000 0.564 326 N N 1.609 120.370 118.700 0.103 0.000 2.525 326 N HA 0.247 4.986 4.740 -0.002 0.000 0.271 326 N C -0.940 174.637 175.510 0.111 0.000 1.194 326 N CA -0.179 52.936 53.050 0.108 0.000 0.964 326 N CB 0.652 39.191 38.487 0.087 0.000 1.126 326 N HN 0.355 nan 8.380 nan 0.000 0.452 327 L N 1.924 123.221 121.223 0.124 0.000 2.385 327 L HA 0.243 4.582 4.340 -0.002 0.000 0.273 327 L C 0.555 177.492 176.870 0.112 0.000 0.990 327 L CA -0.943 53.978 54.840 0.135 0.000 0.821 327 L CB 1.901 44.085 42.059 0.208 0.000 1.279 327 L HN 0.605 nan 8.230 nan 0.000 0.412 328 S N 1.115 116.874 115.700 0.099 0.000 2.576 328 S HA 0.008 4.476 4.470 -0.002 0.000 0.272 328 S C 0.803 175.456 174.600 0.089 0.000 1.352 328 S CA -0.174 58.076 58.200 0.083 0.000 1.021 328 S CB 1.357 64.601 63.200 0.074 0.000 0.887 328 S HN 0.824 nan 8.310 nan 0.000 0.542 329 Q N 0.567 120.409 119.800 0.070 0.000 2.096 329 Q HA -0.210 4.129 4.340 -0.002 0.000 0.204 329 Q C 1.034 177.079 176.000 0.075 0.000 0.982 329 Q CA 2.057 57.899 55.803 0.065 0.000 0.850 329 Q CB -0.280 28.487 28.738 0.049 0.000 0.901 329 Q HN 0.834 nan 8.270 nan 0.000 0.422 330 D N -0.025 120.420 120.400 0.075 0.000 2.117 330 D HA -0.133 4.506 4.640 -0.002 0.000 0.197 330 D C 1.726 178.094 176.300 0.113 0.000 0.987 330 D CA 1.262 55.310 54.000 0.080 0.000 0.829 330 D CB -0.188 40.653 40.800 0.067 0.000 0.961 330 D HN 0.370 nan 8.370 nan 0.000 0.460 331 A N 0.831 123.731 122.820 0.134 0.000 1.908 331 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 331 A C 2.574 180.330 177.584 0.287 0.000 1.181 331 A CA 1.318 53.486 52.037 0.217 0.000 0.627 331 A CB -0.789 18.325 19.000 0.190 0.000 0.818 331 A HN 0.148 nan 8.150 nan 0.000 0.445 332 V N 0.875 120.906 119.914 0.196 0.000 2.358 332 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 332 V C 2.218 178.361 176.094 0.081 0.000 1.047 332 V CA 2.099 64.471 62.300 0.120 0.000 1.035 332 V CB -0.930 30.946 31.823 0.088 0.000 0.658 332 V HN 0.553 nan 8.190 nan 0.000 0.452 333 N N 0.474 119.228 118.700 0.089 0.000 2.244 333 N HA -0.138 4.600 4.740 -0.002 0.000 0.183 333 N C 1.865 177.431 175.510 0.093 0.000 1.016 333 N CA 1.907 55.002 53.050 0.076 0.000 0.866 333 N CB -0.409 38.118 38.487 0.067 0.000 0.980 333 N HN 0.704 nan 8.380 nan 0.000 0.430 334 M N -0.936 118.738 119.600 0.123 0.000 2.200 334 M HA 0.053 4.532 4.480 -0.002 0.000 0.265 334 M C 1.950 178.346 176.300 0.159 0.000 1.066 334 M CA 1.274 56.662 55.300 0.146 0.000 1.127 334 M CB -0.381 32.320 32.600 0.168 0.000 1.379 334 M HN -0.118 nan 8.290 nan 0.000 0.420 335 V N 1.107 121.090 119.914 0.115 0.000 2.453 335 V HA -0.137 3.982 4.120 -0.002 0.000 0.247 335 V C 2.466 178.583 176.094 0.037 0.000 1.048 335 V CA 1.704 64.000 62.300 -0.007 0.000 1.049 335 V CB -0.465 31.102 31.823 -0.427 0.000 0.672 335 V HN 0.579 nan 8.190 nan 0.000 0.457 336 R N 0.026 120.546 120.500 0.033 0.000 2.096 336 R HA -0.097 4.242 4.340 -0.002 0.000 0.235 336 R C 2.340 178.696 176.300 0.094 0.000 1.127 336 R CA 1.491 57.626 56.100 0.057 0.000 0.968 336 R CB -0.888 29.438 30.300 0.044 0.000 0.861 336 R HN 0.621 nan 8.270 nan 0.000 0.440 337 G N -0.126 108.735 108.800 0.102 0.000 2.422 337 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.218 337 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.218 337 G C 1.215 176.178 174.900 0.106 0.000 1.146 337 G CA 0.535 45.692 45.100 0.094 0.000 0.769 337 G HN 0.332 nan 8.290 nan 0.000 0.547 338 Y N 1.185 121.512 120.300 0.045 0.000 2.145 338 Y HA -0.057 4.492 4.550 -0.002 0.000 0.286 338 Y C 2.625 178.546 175.900 0.036 0.000 1.145 338 Y CA 1.379 59.506 58.100 0.045 0.000 1.148 338 Y CB -0.167 38.339 38.460 0.076 0.000 0.981 338 Y HN 0.168 nan 8.280 nan 0.000 0.507 339 I N -0.991 119.755 120.570 0.292 0.000 2.163 339 I HA -0.368 3.800 4.170 -0.002 0.000 0.243 339 I C 2.786 179.014 176.117 0.185 0.000 1.085 339 I CA 1.789 63.290 61.300 0.335 0.000 1.347 339 I CB -0.688 37.480 38.000 0.280 0.000 1.044 339 I HN 0.225 nan 8.210 nan 0.000 0.408 340 S N 0.430 116.197 115.700 0.113 0.000 2.368 340 S HA -0.213 4.256 4.470 -0.002 0.000 0.225 340 S C 1.657 176.257 174.600 0.001 0.000 1.030 340 S CA 1.925 60.172 58.200 0.077 0.000 0.999 340 S CB -0.243 62.994 63.200 0.061 0.000 0.844 340 S HN 0.385 nan 8.310 nan 0.000 0.459 341 D N 1.034 121.382 120.400 -0.087 0.000 2.162 341 D HA 0.059 4.698 4.640 -0.002 0.000 0.203 341 D C 1.561 177.702 176.300 -0.264 0.000 0.967 341 D CA 0.765 54.673 54.000 -0.154 0.000 0.840 341 D CB -0.405 40.287 40.800 -0.179 0.000 0.972 341 D HN 0.426 nan 8.370 nan 0.000 0.482 342 N N -0.753 117.663 118.700 -0.473 0.000 2.299 342 N HA 0.047 4.786 4.740 -0.002 0.000 0.187 342 N C 0.574 175.594 175.510 -0.817 0.000 1.099 342 N CA 0.272 52.894 53.050 -0.714 0.000 0.867 342 N CB 0.503 38.308 38.487 -1.137 0.000 0.974 342 N HN 0.162 nan 8.380 nan 0.000 0.477 343 F N -0.252 119.623 119.950 -0.125 0.000 2.658 343 F HA 0.385 4.911 4.527 -0.002 0.000 0.293 343 F C 1.301 177.103 175.800 0.004 0.000 0.986 343 F CA 0.341 58.223 58.000 -0.195 0.000 1.182 343 F CB 0.295 39.076 39.000 -0.365 0.000 0.965 343 F HN -0.059 nan 8.300 nan 0.000 0.659 344 G N 0.562 109.521 108.800 0.266 0.000 2.459 344 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.685 344 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.685 344 G C 0.083 175.168 174.900 0.309 0.000 1.303 344 G CA -0.333 44.934 45.100 0.278 0.000 0.907 344 G HN 0.052 nan 8.290 nan 0.000 0.632 345 K N 0.710 121.221 120.400 0.184 0.000 2.113 345 K HA -0.131 4.187 4.320 -0.002 0.000 0.208 345 K C 2.609 179.266 176.600 0.095 0.000 1.047 345 K CA 2.461 58.819 56.287 0.120 0.000 0.928 345 K CB -0.074 32.460 32.500 0.058 0.000 0.716 345 K HN 0.563 nan 8.250 nan 0.000 0.446 346 K N -0.668 119.770 120.400 0.063 0.000 2.439 346 K HA -0.131 4.188 4.320 -0.002 0.000 0.197 346 K C 1.031 177.578 176.600 -0.088 0.000 1.041 346 K CA 1.209 57.415 56.287 -0.135 0.000 0.970 346 K CB -0.370 31.912 32.500 -0.364 0.000 0.773 346 K HN 0.291 nan 8.250 nan 0.000 0.479 347 Y N 0.517 120.959 120.300 0.237 0.000 2.462 347 Y HA 0.226 4.776 4.550 -0.001 0.000 0.261 347 Y C 0.593 176.583 175.900 0.151 0.000 1.146 347 Y CA -0.669 57.578 58.100 0.244 0.000 1.283 347 Y CB 0.481 39.049 38.460 0.181 0.000 1.090 347 Y HN -0.069 nan 8.280 nan 0.000 0.526 348 L N 2.493 123.850 121.223 0.223 0.000 2.264 348 L HA 0.475 4.814 4.340 -0.002 0.000 0.289 348 L C -2.690 174.228 176.870 0.080 0.000 1.044 348 L CA -2.250 52.675 54.840 0.142 0.000 0.807 348 L CB 0.724 42.856 42.059 0.122 0.000 1.192 348 L HN -0.204 nan 8.230 nan 0.000 0.425 349 P HA 0.130 nan 4.420 nan 0.000 0.274 349 P C 0.309 177.618 177.300 0.014 0.000 1.237 349 P CA -0.371 62.747 63.100 0.030 0.000 0.793 349 P CB 0.693 32.405 31.700 0.019 0.000 0.977 350 E N 0.397 120.597 120.200 0.000 0.000 2.035 350 E HA -0.131 4.218 4.350 -0.002 0.000 0.204 350 E C -0.163 176.436 176.600 -0.003 0.000 1.025 350 E CA 1.496 57.893 56.400 -0.004 0.000 0.835 350 E CB -0.022 29.671 29.700 -0.012 0.000 0.764 350 E HN 0.412 nan 8.360 nan 0.000 0.457 351 S N 0.293 115.986 115.700 -0.010 0.000 2.600 351 S HA 0.456 4.925 4.470 -0.002 0.000 0.300 351 S C -2.526 172.061 174.600 -0.021 0.000 1.087 351 S CA -1.322 56.870 58.200 -0.013 0.000 0.965 351 S CB 1.822 65.010 63.200 -0.021 0.000 1.089 351 S HN 0.050 nan 8.310 nan 0.000 0.496 352 P HA 0.152 nan 4.420 nan 0.000 0.267 352 P C -0.802 176.459 177.300 -0.065 0.000 1.200 352 P CA -0.204 62.882 63.100 -0.024 0.000 0.772 352 P CB 0.303 32.000 31.700 -0.006 0.000 0.855 353 N N 2.458 121.105 118.700 -0.089 0.000 2.444 353 N HA 0.115 4.853 4.740 -0.002 0.000 0.271 353 N C -0.223 175.120 175.510 -0.277 0.000 1.069 353 N CA 0.011 52.923 53.050 -0.231 0.000 0.965 353 N CB 0.355 38.677 38.487 -0.275 0.000 1.092 353 N HN 0.325 nan 8.380 nan 0.000 0.476 354 Q N 2.575 122.171 119.800 -0.339 0.000 2.372 354 Q HA 0.272 4.611 4.340 -0.002 0.000 0.259 354 Q C -1.205 174.596 176.000 -0.331 0.000 0.993 354 Q CA -0.518 55.154 55.803 -0.218 0.000 0.854 354 Q CB 0.551 29.223 28.738 -0.111 0.000 1.231 354 Q HN 0.451 nan 8.270 nan 0.000 0.462 355 Y N 0.882 121.171 120.300 -0.018 0.000 2.326 355 Y HA 0.613 5.162 4.550 -0.001 0.000 0.337 355 Y C 0.509 176.404 175.900 -0.008 0.000 1.023 355 Y CA -0.423 57.664 58.100 -0.022 0.000 1.143 355 Y CB 1.497 39.938 38.460 -0.032 0.000 1.183 355 Y HN 0.592 nan 8.280 nan 0.000 0.485 366 E N 0.115 120.423 120.200 0.180 0.000 2.433 366 E HA 0.631 4.980 4.350 -0.002 0.000 0.273 366 E C -0.839 175.807 176.600 0.077 0.000 0.950 366 E CA -0.930 55.536 56.400 0.111 0.000 0.796 366 E CB 3.026 32.777 29.700 0.085 0.000 1.330 366 E HN 0.543 nan 8.360 nan 0.000 0.455 367 A N 0.983 123.835 122.820 0.054 0.000 2.262 367 A HA 0.377 4.696 4.320 -0.002 0.000 0.273 367 A C -0.005 177.588 177.584 0.014 0.000 1.202 367 A CA -0.089 51.968 52.037 0.035 0.000 0.811 367 A CB 0.080 19.090 19.000 0.018 0.000 1.159 367 A HN 0.495 nan 8.150 nan 0.000 0.505 368 I N 0.714 121.303 120.570 0.032 0.000 2.312 368 I HA 0.418 4.587 4.170 -0.002 0.000 0.291 368 I C 0.478 176.585 176.117 -0.016 0.000 1.031 368 I CA -0.019 61.301 61.300 0.033 0.000 1.293 368 I CB 0.380 38.429 38.000 0.082 0.000 1.403 368 I HN 0.817 nan 8.210 nan 0.000 0.484 369 R N 6.957 127.390 120.500 -0.113 0.000 2.734 369 R HA 0.625 4.964 4.340 -0.002 0.000 0.271 369 R C -3.201 172.949 176.300 -0.251 0.000 1.021 369 R CA -1.828 54.062 56.100 -0.350 0.000 0.893 369 R CB 1.493 31.291 30.300 -0.838 0.000 1.244 369 R HN 0.113 nan 8.270 nan 0.000 0.464 370 P HA 0.072 nan 4.420 nan 0.000 0.272 370 P C -0.204 177.103 177.300 0.010 0.000 1.223 370 P CA -0.262 62.856 63.100 0.031 0.000 0.784 370 P CB 1.336 33.119 31.700 0.138 0.000 0.923 371 S N -0.432 115.375 115.700 0.179 0.000 2.414 371 S HA -0.042 4.426 4.470 -0.002 0.000 0.227 371 S C 0.646 175.322 174.600 0.126 0.000 1.022 371 S CA 1.097 59.370 58.200 0.122 0.000 0.958 371 S CB -0.264 63.026 63.200 0.150 0.000 0.797 371 S HN 0.610 nan 8.310 nan 0.000 0.493 372 D N 0.745 121.268 120.400 0.205 0.000 2.575 372 D HA 0.204 4.843 4.640 -0.002 0.000 0.250 372 D C 0.872 177.347 176.300 0.293 0.000 1.279 372 D CA -0.314 53.812 54.000 0.211 0.000 0.925 372 D CB 1.859 42.774 40.800 0.192 0.000 1.261 372 D HN 0.047 nan 8.370 nan 0.000 0.567 373 V N 2.139 122.225 119.914 0.286 0.000 2.867 373 V HA -0.076 4.043 4.120 -0.002 0.000 0.260 373 V C 1.164 177.476 176.094 0.364 0.000 1.099 373 V CA 1.040 63.534 62.300 0.324 0.000 1.122 373 V CB -0.443 31.471 31.823 0.151 0.000 0.708 373 V HN 0.425 nan 8.190 nan 0.000 0.490 374 N N 0.505 119.393 118.700 0.313 0.000 2.398 374 N HA 0.126 4.865 4.740 -0.002 0.000 0.188 374 N C 0.331 175.968 175.510 0.212 0.000 1.122 374 N CA 0.372 53.605 53.050 0.306 0.000 0.866 374 N CB 0.781 39.423 38.487 0.259 0.000 0.970 374 N HN 0.460 nan 8.380 nan 0.000 0.462 375 V N 3.116 123.154 119.914 0.206 0.000 2.348 375 V HA 0.214 4.333 4.120 -0.002 0.000 0.270 375 V C 0.318 176.426 176.094 0.024 0.000 1.037 375 V CA -0.275 62.073 62.300 0.081 0.000 0.872 375 V CB 1.119 32.978 31.823 0.059 0.000 1.002 375 V HN 0.067 nan 8.190 nan 0.000 0.464 376 M N 3.130 122.663 119.600 -0.111 0.000 2.288 376 M HA 0.404 4.882 4.480 -0.002 0.000 0.334 376 M C 1.485 177.646 176.300 -0.230 0.000 1.150 376 M CA -0.323 54.835 55.300 -0.238 0.000 1.118 376 M CB 0.994 33.450 32.600 -0.241 0.000 1.501 376 M HN 0.653 nan 8.290 nan 0.000 0.462 377 A N 2.067 124.802 122.820 -0.141 0.000 1.958 377 A HA -0.198 4.121 4.320 -0.002 0.000 0.221 377 A C 1.677 179.158 177.584 -0.171 0.000 1.178 377 A CA 2.056 54.048 52.037 -0.076 0.000 0.642 377 A CB -0.594 18.441 19.000 0.057 0.000 0.816 377 A HN 0.878 nan 8.150 nan 0.000 0.453 378 E N 0.036 120.147 120.200 -0.148 0.000 2.418 378 E HA 0.007 4.356 4.350 -0.002 0.000 0.197 378 E C 1.700 178.220 176.600 -0.134 0.000 1.026 378 E CA 0.960 57.289 56.400 -0.118 0.000 0.862 378 E CB -0.050 29.596 29.700 -0.090 0.000 0.799 378 E HN 0.538 nan 8.360 nan 0.000 0.518 379 S N 0.017 115.607 115.700 -0.183 0.000 2.556 379 S HA 0.179 4.648 4.470 -0.002 0.000 0.216 379 S C 0.560 175.022 174.600 -0.229 0.000 0.970 379 S CA -0.270 57.830 58.200 -0.167 0.000 0.912 379 S CB 0.145 63.262 63.200 -0.138 0.000 0.790 379 S HN 0.159 nan 8.310 nan 0.000 0.504 380 L N 2.402 123.411 121.223 -0.357 0.000 2.490 380 L HA 0.073 4.412 4.340 -0.002 0.000 0.274 380 L C 1.361 178.136 176.870 -0.159 0.000 1.201 380 L CA 0.036 54.599 54.840 -0.461 0.000 0.869 380 L CB 0.373 42.086 42.059 -0.577 0.000 1.123 380 L HN 0.150 nan 8.230 nan 0.000 0.484 381 K N 2.268 122.669 120.400 0.002 0.000 2.027 381 K HA -0.079 4.240 4.320 -0.002 0.000 0.215 381 K C 0.563 177.187 176.600 0.040 0.000 1.027 381 K CA 1.350 57.666 56.287 0.048 0.000 0.967 381 K CB -0.194 32.365 32.500 0.098 0.000 0.867 381 K HN 0.789 nan 8.250 nan 0.000 0.449 382 D N 0.889 121.330 120.400 0.069 0.000 3.038 382 D HA 0.049 4.688 4.640 -0.002 0.000 0.243 382 D C -0.306 176.020 176.300 0.044 0.000 1.245 382 D CA 0.046 54.069 54.000 0.038 0.000 0.871 382 D CB 0.023 40.836 40.800 0.021 0.000 1.089 382 D HN -0.077 nan 8.370 nan 0.000 0.464 383 M N 1.938 121.559 119.600 0.036 0.000 2.294 383 M HA 0.231 4.710 4.480 -0.002 0.000 0.335 383 M C 0.306 176.609 176.300 0.005 0.000 1.079 383 M CA -0.775 54.543 55.300 0.029 0.000 0.982 383 M CB 1.729 34.344 32.600 0.025 0.000 1.651 383 M HN 0.250 nan 8.290 nan 0.000 0.437 384 E N 2.353 122.556 120.200 0.005 0.000 2.391 384 E HA 0.298 4.647 4.350 -0.002 0.000 0.255 384 E C 0.559 177.163 176.600 0.007 0.000 1.187 384 E CA 0.027 56.426 56.400 -0.001 0.000 0.941 384 E CB 0.416 30.110 29.700 -0.011 0.000 1.010 384 E HN 0.673 nan 8.360 nan 0.000 0.458 385 A N 1.945 124.773 122.820 0.013 0.000 1.903 385 A HA -0.275 4.044 4.320 -0.002 0.000 0.219 385 A C 1.655 179.282 177.584 0.071 0.000 1.191 385 A CA 2.243 54.301 52.037 0.035 0.000 0.638 385 A CB -0.679 18.345 19.000 0.039 0.000 0.823 385 A HN 0.683 nan 8.150 nan 0.000 0.451 386 D N -0.318 120.117 120.400 0.058 0.000 2.178 386 D HA 0.007 4.646 4.640 -0.002 0.000 0.202 386 D C 2.159 178.508 176.300 0.082 0.000 0.974 386 D CA 1.349 55.408 54.000 0.098 0.000 0.841 386 D CB -0.397 40.319 40.800 -0.140 0.000 0.953 386 D HN 0.464 nan 8.370 nan 0.000 0.478 387 A N 0.636 123.471 122.820 0.024 0.000 1.969 387 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 387 A C 2.096 179.754 177.584 0.123 0.000 1.169 387 A CA 1.117 53.189 52.037 0.058 0.000 0.635 387 A CB -0.410 18.613 19.000 0.038 0.000 0.810 387 A HN 0.195 nan 8.150 nan 0.000 0.445 388 Q N -0.465 119.392 119.800 0.095 0.000 2.123 388 Q HA -0.094 4.245 4.340 -0.002 0.000 0.199 388 Q C 1.978 178.085 176.000 0.178 0.000 0.966 388 Q CA 1.358 57.219 55.803 0.096 0.000 0.845 388 Q CB -0.120 28.633 28.738 0.026 0.000 0.907 388 Q HN 0.616 nan 8.270 nan 0.000 0.439 389 K N 0.370 120.885 120.400 0.192 0.000 2.057 389 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 389 K C 2.004 178.753 176.600 0.248 0.000 1.049 389 K CA 0.862 57.277 56.287 0.213 0.000 0.931 389 K CB -0.119 32.540 32.500 0.266 0.000 0.714 389 K HN 0.075 nan 8.250 nan 0.000 0.440 390 L N 0.290 121.706 121.223 0.321 0.000 2.093 390 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 390 L C 2.124 179.139 176.870 0.241 0.000 1.085 390 L CA 1.578 56.590 54.840 0.286 0.000 0.755 390 L CB -0.560 41.662 42.059 0.273 0.000 0.904 390 L HN 0.161 nan 8.230 nan 0.000 0.435 391 Y N -0.017 120.371 120.300 0.146 0.000 2.181 391 Y HA -0.286 4.263 4.550 -0.002 0.000 0.288 391 Y C 2.757 178.774 175.900 0.194 0.000 1.146 391 Y CA 2.199 60.387 58.100 0.146 0.000 1.164 391 Y CB -0.226 38.272 38.460 0.063 0.000 0.982 391 Y HN 0.431 nan 8.280 nan 0.000 0.515 392 Q N -0.249 119.679 119.800 0.212 0.000 2.061 392 Q HA -0.240 4.099 4.340 -0.002 0.000 0.204 392 Q C 2.256 178.379 176.000 0.206 0.000 0.984 392 Q CA 1.984 57.886 55.803 0.163 0.000 0.846 392 Q CB -0.421 28.398 28.738 0.135 0.000 0.902 392 Q HN 0.556 nan 8.270 nan 0.000 0.421 393 L N 0.706 122.046 121.223 0.195 0.000 2.012 393 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 393 L C 2.076 179.156 176.870 0.349 0.000 1.073 393 L CA 1.732 56.721 54.840 0.248 0.000 0.748 393 L CB -0.439 41.736 42.059 0.193 0.000 0.891 393 L HN 0.357 nan 8.230 nan 0.000 0.431 394 I N -2.067 118.672 120.570 0.281 0.000 2.179 394 I HA -0.321 3.848 4.170 -0.002 0.000 0.242 394 I C 2.307 178.491 176.117 0.112 0.000 1.088 394 I CA 1.798 63.263 61.300 0.275 0.000 1.357 394 I CB -0.526 37.547 38.000 0.122 0.000 1.051 394 I HN 0.505 nan 8.210 nan 0.000 0.409 395 W N 2.313 123.491 121.300 -0.204 0.000 2.335 395 W HA -0.207 4.452 4.660 -0.002 0.000 0.311 395 W C 2.757 179.268 176.519 -0.012 0.000 1.213 395 W CA 1.523 58.760 57.345 -0.180 0.000 1.274 395 W CB -0.117 29.131 29.460 -0.353 0.000 1.148 395 W HN -0.097 nan 8.180 nan 0.000 0.498 396 R N -0.286 120.404 120.500 0.317 0.000 2.081 396 R HA -0.211 4.128 4.340 -0.002 0.000 0.235 396 R C 2.053 178.317 176.300 -0.061 0.000 1.131 396 R CA 1.726 57.922 56.100 0.160 0.000 0.960 396 R CB -0.933 29.542 30.300 0.291 0.000 0.856 396 R HN 0.251 nan 8.270 nan 0.000 0.436 397 Q N 0.494 120.243 119.800 -0.084 0.000 2.119 397 Q HA -0.146 4.193 4.340 -0.002 0.000 0.201 397 Q C 1.688 177.514 176.000 -0.290 0.000 0.972 397 Q CA 1.405 57.021 55.803 -0.311 0.000 0.847 397 Q CB -0.264 28.000 28.738 -0.790 0.000 0.903 397 Q HN 0.285 nan 8.270 nan 0.000 0.433 398 F N -0.720 119.002 119.950 -0.380 0.000 2.113 398 F HA -0.094 4.432 4.527 -0.002 0.000 0.297 398 F C 1.735 177.323 175.800 -0.355 0.000 1.103 398 F CA 1.161 58.949 58.000 -0.354 0.000 1.248 398 F CB -0.531 38.274 39.000 -0.326 0.000 0.999 398 F HN -0.054 nan 8.300 nan 0.000 0.475 399 V N 0.789 120.301 119.914 -0.671 0.000 2.307 399 V HA -0.261 3.857 4.120 -0.002 0.000 0.245 399 V C 2.821 178.677 176.094 -0.397 0.000 1.045 399 V CA 1.769 63.641 62.300 -0.714 0.000 1.024 399 V CB -1.666 29.666 31.823 -0.817 0.000 0.651 399 V HN 0.473 nan 8.190 nan 0.000 0.449 400 A N 0.426 123.087 122.820 -0.266 0.000 1.908 400 A HA -0.307 4.012 4.320 -0.002 0.000 0.218 400 A C 2.418 179.911 177.584 -0.151 0.000 1.181 400 A CA 2.208 54.192 52.037 -0.089 0.000 0.627 400 A CB -1.255 17.774 19.000 0.049 0.000 0.818 400 A HN 0.836 nan 8.150 nan 0.000 0.445 401 C N -1.940 117.208 119.300 -0.254 0.000 2.422 401 C HA -0.004 4.455 4.460 -0.002 0.000 0.286 401 C C 1.730 176.705 174.990 -0.025 0.000 1.412 401 C CA 1.061 59.965 59.018 -0.191 0.000 1.786 401 C CB -1.082 26.458 27.740 -0.333 0.000 1.835 401 C HN 0.538 nan 8.230 nan 0.000 0.533 402 Q N 0.123 119.845 119.800 -0.129 0.000 2.198 402 Q HA 0.440 4.779 4.340 -0.002 0.000 0.209 402 Q C 0.262 176.249 176.000 -0.022 0.000 0.848 402 Q CA 0.273 56.026 55.803 -0.082 0.000 0.974 402 Q CB 0.308 28.932 28.738 -0.189 0.000 1.115 402 Q HN 0.763 nan 8.270 nan 0.000 0.494 403 M N 0.278 119.887 119.600 0.015 0.000 2.573 403 M HA 0.275 4.754 4.480 -0.002 0.000 0.309 403 M C 0.604 176.993 176.300 0.150 0.000 1.202 403 M CA -0.580 54.785 55.300 0.109 0.000 0.975 403 M CB 1.429 34.108 32.600 0.131 0.000 1.600 403 M HN -0.075 nan 8.290 nan 0.000 0.479 404 T N -0.990 113.686 114.554 0.203 0.000 2.813 404 T HA 0.372 4.721 4.350 -0.002 0.000 0.297 404 T C -2.610 172.267 174.700 0.295 0.000 1.036 404 T CA -1.368 60.858 62.100 0.209 0.000 1.044 404 T CB -0.028 68.976 68.868 0.227 0.000 0.993 404 T HN 0.273 nan 8.240 nan 0.000 0.535 405 P HA 0.448 nan 4.420 nan 0.000 0.274 405 P C -0.923 176.559 177.300 0.303 0.000 1.246 405 P CA -0.595 62.723 63.100 0.364 0.000 0.795 405 P CB 0.312 32.154 31.700 0.236 0.000 1.006 406 A N 1.872 124.844 122.820 0.253 0.000 2.310 406 A HA 0.451 4.770 4.320 -0.002 0.000 0.299 406 A C -0.236 177.377 177.584 0.048 0.000 1.147 406 A CA -0.322 51.683 52.037 -0.053 0.000 0.818 406 A CB 0.126 18.991 19.000 -0.224 0.000 1.096 406 A HN 0.424 nan 8.150 nan 0.000 0.495 407 K N 0.920 121.265 120.400 -0.093 0.000 2.221 407 K HA 0.601 4.920 4.320 -0.002 0.000 0.258 407 K C -1.787 174.668 176.600 -0.242 0.000 0.944 407 K CA -0.194 56.089 56.287 -0.008 0.000 0.823 407 K CB 1.674 34.222 32.500 0.080 0.000 1.113 407 K HN 0.654 nan 8.250 nan 0.000 0.431 408 Y N 0.019 120.349 120.300 0.049 0.000 2.545 408 Y HA 0.238 4.787 4.550 -0.002 0.000 0.348 408 Y C -0.460 175.457 175.900 0.028 0.000 1.002 408 Y CA -1.136 56.983 58.100 0.031 0.000 1.039 408 Y CB 1.730 40.203 38.460 0.023 0.000 1.271 408 Y HN 0.462 nan 8.280 nan 0.000 0.467 409 D N 1.617 122.125 120.400 0.180 0.000 2.467 409 D HA 0.260 4.899 4.640 -0.002 0.000 0.220 409 D C -0.784 175.578 176.300 0.104 0.000 1.103 409 D CA -0.061 54.003 54.000 0.108 0.000 0.886 409 D CB 1.314 42.155 40.800 0.067 0.000 1.025 409 D HN 0.370 nan 8.370 nan 0.000 0.514 410 S N 0.994 116.747 115.700 0.088 0.000 2.562 410 S HA 0.484 4.953 4.470 -0.002 0.000 0.275 410 S C 0.301 174.926 174.600 0.041 0.000 1.281 410 S CA -0.330 57.903 58.200 0.056 0.000 1.045 410 S CB 1.353 64.575 63.200 0.036 0.000 0.962 410 S HN 0.261 nan 8.310 nan 0.000 0.503 411 T N 2.470 117.044 114.554 0.033 0.000 2.861 411 T HA 0.555 4.904 4.350 -0.002 0.000 0.287 411 T C -0.687 174.028 174.700 0.024 0.000 1.003 411 T CA -0.568 61.549 62.100 0.028 0.000 0.977 411 T CB 1.667 70.552 68.868 0.028 0.000 0.996 411 T HN 0.453 nan 8.240 nan 0.000 0.448 412 T N 3.598 118.166 114.554 0.023 0.000 2.906 412 T HA 0.462 4.811 4.350 -0.002 0.000 0.302 412 T C -0.514 174.201 174.700 0.025 0.000 1.002 412 T CA -0.523 61.592 62.100 0.025 0.000 0.988 412 T CB 0.321 69.204 68.868 0.024 0.000 0.972 412 T HN 0.343 nan 8.240 nan 0.000 0.447 413 L N 3.228 124.469 121.223 0.029 0.000 2.282 413 L HA 0.533 4.872 4.340 -0.002 0.000 0.288 413 L C 0.385 177.277 176.870 0.036 0.000 1.033 413 L CA -0.619 54.239 54.840 0.030 0.000 0.807 413 L CB 1.379 43.457 42.059 0.032 0.000 1.209 413 L HN 0.521 nan 8.230 nan 0.000 0.423 414 T N 2.670 117.242 114.554 0.031 0.000 2.824 414 T HA 0.581 4.930 4.350 -0.002 0.000 0.280 414 T C -0.266 174.456 174.700 0.037 0.000 0.995 414 T CA -0.404 61.715 62.100 0.032 0.000 1.009 414 T CB 2.128 71.003 68.868 0.012 0.000 0.955 414 T HN 0.181 nan 8.240 nan 0.000 0.452 415 V N 1.921 121.865 119.914 0.051 0.000 2.735 415 V HA 0.797 4.916 4.120 -0.002 0.000 0.310 415 V C 0.501 176.616 176.094 0.034 0.000 1.061 415 V CA -0.842 61.495 62.300 0.061 0.000 0.913 415 V CB 2.194 34.087 31.823 0.116 0.000 1.005 415 V HN 1.033 nan 8.190 nan 0.000 0.428 416 G N 2.088 110.891 108.800 0.005 0.000 2.388 416 G HA2 0.709 4.668 3.960 -0.002 0.000 0.330 416 G HA3 0.709 4.668 3.960 -0.002 0.000 0.330 416 G C -0.571 174.245 174.900 -0.140 0.000 1.142 416 G CA -0.248 44.828 45.100 -0.041 0.000 0.908 416 G HN 1.264 nan 8.290 nan 0.000 0.473 417 A N 1.485 124.190 122.820 -0.191 0.000 2.872 417 A HA 0.741 5.060 4.320 -0.002 0.000 0.305 417 A C 0.765 178.263 177.584 -0.144 0.000 1.171 417 A CA 0.596 52.384 52.037 -0.415 0.000 0.782 417 A CB 0.123 18.532 19.000 -0.985 0.000 1.329 417 A HN 2.579 nan 8.150 nan 0.000 0.432 418 G N 1.689 110.432 108.800 -0.095 0.000 2.561 418 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.289 418 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.289 418 G C 0.297 175.177 174.900 -0.033 0.000 1.169 418 G CA 0.618 45.703 45.100 -0.024 0.000 0.980 418 G HN 0.616 nan 8.290 nan 0.000 0.550 419 D N 0.985 121.345 120.400 -0.067 0.000 2.319 419 D HA 0.326 4.964 4.640 -0.002 0.000 0.230 419 D C 0.367 176.460 176.300 -0.345 0.000 1.094 419 D CA 0.440 54.315 54.000 -0.207 0.000 0.856 419 D CB -0.064 40.567 40.800 -0.281 0.000 0.915 419 D HN 0.159 nan 8.370 nan 0.000 0.517 420 F N 0.332 120.221 119.950 -0.101 0.000 2.470 420 F HA 0.417 4.943 4.527 -0.002 0.000 0.329 420 F C 0.856 176.600 175.800 -0.092 0.000 1.072 420 F CA -0.932 57.003 58.000 -0.108 0.000 0.989 420 F CB 1.737 40.627 39.000 -0.183 0.000 1.193 420 F HN -0.476 nan 8.300 nan 0.000 0.481 421 R N 2.355 122.953 120.500 0.164 0.000 2.561 421 R HA 0.725 5.064 4.340 -0.002 0.000 0.297 421 R C -1.859 174.525 176.300 0.139 0.000 0.969 421 R CA -0.680 55.480 56.100 0.099 0.000 0.879 421 R CB 1.322 31.646 30.300 0.040 0.000 1.178 421 R HN 0.598 nan 8.270 nan 0.000 0.445 422 L N 2.342 123.626 121.223 0.102 0.000 2.279 422 L HA 0.652 4.991 4.340 -0.002 0.000 0.262 422 L C -0.692 176.238 176.870 0.100 0.000 1.019 422 L CA -0.805 54.099 54.840 0.107 0.000 0.823 422 L CB 1.635 43.759 42.059 0.109 0.000 1.358 422 L HN 0.446 nan 8.230 nan 0.000 0.432 423 K N 0.187 120.644 120.400 0.095 0.000 2.477 423 K HA 0.924 5.242 4.320 -0.002 0.000 0.255 423 K C -1.802 174.835 176.600 0.063 0.000 0.952 423 K CA -0.415 55.920 56.287 0.080 0.000 0.826 423 K CB 2.362 34.917 32.500 0.092 0.000 1.331 423 K HN 0.681 nan 8.250 nan 0.000 0.437 424 A N 2.819 125.669 122.820 0.050 0.000 2.437 424 A HA 0.715 5.033 4.320 -0.002 0.000 0.293 424 A C -1.220 176.383 177.584 0.033 0.000 1.038 424 A CA -0.848 51.212 52.037 0.039 0.000 0.708 424 A CB 1.124 20.145 19.000 0.034 0.000 1.251 424 A HN 0.498 nan 8.150 nan 0.000 0.409 425 R N 0.523 121.040 120.500 0.027 0.000 2.828 425 R HA 0.877 5.216 4.340 -0.002 0.000 0.264 425 R C -0.067 176.243 176.300 0.017 0.000 1.022 425 R CA -0.161 55.951 56.100 0.020 0.000 1.021 425 R CB 2.171 32.480 30.300 0.015 0.000 1.163 425 R HN 1.446 nan 8.270 nan 0.000 0.494 426 G N 0.665 109.474 108.800 0.015 0.000 2.404 426 G HA2 0.385 4.344 3.960 -0.002 0.000 0.298 426 G HA3 0.385 4.344 3.960 -0.002 0.000 0.298 426 G C -1.639 173.277 174.900 0.026 0.000 1.577 426 G CA -0.940 44.171 45.100 0.018 0.000 0.847 426 G HN 0.631 nan 8.290 nan 0.000 0.598 427 R N 0.006 120.529 120.500 0.038 0.000 2.680 427 R HA 0.799 5.138 4.340 -0.002 0.000 0.269 427 R C -1.539 174.832 176.300 0.118 0.000 1.026 427 R CA -1.061 55.085 56.100 0.076 0.000 0.889 427 R CB 1.682 32.016 30.300 0.056 0.000 1.241 427 R HN 0.382 nan 8.270 nan 0.000 0.463 428 I N 2.799 123.457 120.570 0.147 0.000 2.465 428 I HA 0.263 4.431 4.170 -0.002 0.000 0.291 428 I C -0.419 175.774 176.117 0.126 0.000 1.014 428 I CA -1.213 60.157 61.300 0.117 0.000 1.093 428 I CB 1.522 39.559 38.000 0.062 0.000 1.267 428 I HN 0.640 nan 8.210 nan 0.000 0.431 429 L N 7.198 128.455 121.223 0.056 0.000 2.418 429 L HA 0.200 4.539 4.340 -0.002 0.000 0.274 429 L C 1.331 178.110 176.870 -0.152 0.000 1.135 429 L CA 0.796 55.525 54.840 -0.185 0.000 0.870 429 L CB 0.073 42.025 42.059 -0.178 0.000 1.154 429 L HN 0.616 nan 8.230 nan 0.000 0.462 430 R N 4.216 124.598 120.500 -0.197 0.000 2.167 430 R HA 0.134 4.473 4.340 -0.002 0.000 0.201 430 R C -0.778 175.529 176.300 0.012 0.000 1.024 430 R CA 0.326 56.388 56.100 -0.064 0.000 1.053 430 R CB 0.378 30.662 30.300 -0.026 0.000 0.987 430 R HN 0.550 nan 8.270 nan 0.000 0.493 431 F N 1.898 121.690 119.950 -0.264 0.000 2.689 431 F HA 0.180 4.706 4.527 -0.002 0.000 0.332 431 F C -0.236 175.396 175.800 -0.280 0.000 1.209 431 F CA -1.594 56.268 58.000 -0.230 0.000 1.028 431 F CB 1.279 40.153 39.000 -0.211 0.000 1.291 431 F HN 0.003 nan 8.300 nan 0.000 0.500 432 D N 3.145 123.105 120.400 -0.733 0.000 2.178 432 D HA 0.118 4.757 4.640 -0.002 0.000 0.201 432 D C 1.617 177.412 176.300 -0.841 0.000 0.980 432 D CA 1.422 55.015 54.000 -0.679 0.000 0.842 432 D CB -0.568 39.982 40.800 -0.416 0.000 0.948 432 D HN 0.971 nan 8.370 nan 0.000 0.472 433 G N 1.138 109.089 108.800 -1.416 0.000 2.634 433 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.309 433 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.309 433 G C 1.069 175.829 174.900 -0.233 0.000 1.265 433 G CA 1.263 45.887 45.100 -0.793 0.000 0.998 433 G HN 0.500 nan 8.290 nan 0.000 0.551 434 W N 0.892 122.112 121.300 -0.133 0.000 2.364 434 W HA -0.101 4.557 4.660 -0.002 0.000 0.281 434 W C 2.176 178.589 176.519 -0.176 0.000 1.219 434 W CA 3.124 60.386 57.345 -0.140 0.000 1.220 434 W CB -1.892 27.511 29.460 -0.094 0.000 1.127 434 W HN 0.987 nan 8.180 nan 0.000 0.556 435 T N -0.486 113.411 114.554 -1.095 0.000 3.098 435 T HA -0.152 4.197 4.350 -0.002 0.000 0.266 435 T C 1.608 176.025 174.700 -0.473 0.000 1.145 435 T CA 1.493 63.022 62.100 -0.953 0.000 1.092 435 T CB -0.343 67.944 68.868 -0.968 0.000 0.908 435 T HN 0.030 nan 8.240 nan 0.000 0.526 436 K N 1.690 121.832 120.400 -0.430 0.000 2.147 436 K HA 0.004 4.323 4.320 -0.002 0.000 0.205 436 K C 1.820 178.241 176.600 -0.299 0.000 1.049 436 K CA 1.263 57.327 56.287 -0.372 0.000 0.936 436 K CB -0.789 31.384 32.500 -0.546 0.000 0.722 436 K HN 0.440 nan 8.250 nan 0.000 0.446 437 V N 0.414 120.144 119.914 -0.308 0.000 3.306 437 V HA 0.069 4.188 4.120 -0.002 0.000 0.264 437 V C 0.991 177.127 176.094 0.070 0.000 1.149 437 V CA 0.355 62.620 62.300 -0.058 0.000 1.143 437 V CB -0.728 31.075 31.823 -0.033 0.000 0.767 437 V HN 0.130 nan 8.190 nan 0.000 0.476 438 M N 0.236 119.825 119.600 -0.018 0.000 2.444 438 M HA 0.478 4.956 4.480 -0.002 0.000 0.319 438 M C -2.396 173.904 176.300 0.000 0.000 1.183 438 M CA -2.615 52.695 55.300 0.017 0.000 1.032 438 M CB 0.009 32.593 32.600 -0.027 0.000 1.569 438 M HN -0.081 nan 8.290 nan 0.000 0.468 439 P HA 0.065 nan 4.420 nan 0.000 0.267 439 P C -0.762 176.527 177.300 -0.017 0.000 1.195 439 P CA 0.015 63.122 63.100 0.012 0.000 0.773 439 P CB 0.290 32.001 31.700 0.018 0.000 0.837 440 A N 2.625 125.437 122.820 -0.014 0.000 2.498 440 A HA 0.207 4.526 4.320 -0.002 0.000 0.239 440 A C -0.087 177.482 177.584 -0.026 0.000 1.068 440 A CA -0.113 51.908 52.037 -0.027 0.000 0.766 440 A CB -0.542 18.450 19.000 -0.015 0.000 1.003 440 A HN 0.438 nan 8.150 nan 0.000 0.497 441 L N 1.853 123.055 121.223 -0.035 0.000 2.452 441 L HA 0.456 4.795 4.340 -0.002 0.000 0.267 441 L C 1.055 177.917 176.870 -0.014 0.000 1.188 441 L CA 0.768 55.592 54.840 -0.026 0.000 0.821 441 L CB 0.115 42.156 42.059 -0.029 0.000 1.102 441 L HN 0.716 nan 8.230 nan 0.000 0.470 442 R N 2.942 123.437 120.500 -0.009 0.000 3.207 442 R HA 0.263 4.602 4.340 -0.002 0.000 0.238 442 R C -0.934 175.365 176.300 -0.002 0.000 1.724 442 R CA -0.195 55.902 56.100 -0.004 0.000 1.079 442 R CB 0.596 30.895 30.300 -0.003 0.000 1.503 442 R HN 0.985 nan 8.270 nan 0.000 0.471 443 K N -0.824 119.576 120.400 -0.001 0.000 1.702 443 K HA 0.219 4.537 4.320 -0.002 0.000 0.276 443 K C 0.418 177.019 176.600 0.003 0.000 0.624 443 K CA -0.248 56.040 56.287 0.001 0.000 0.378 443 K CB -0.386 32.114 32.500 0.000 0.000 2.180 443 K HN 0.178 nan 8.250 nan 0.000 0.753 444 G N 2.082 110.884 108.800 0.003 0.000 3.452 444 G HA2 0.039 3.998 3.960 -0.002 0.000 0.258 444 G HA3 0.039 3.998 3.960 -0.002 0.000 0.258 444 G C -0.269 174.636 174.900 0.009 0.000 1.305 444 G CA 0.138 45.241 45.100 0.005 0.000 1.514 444 G HN 0.434 nan 8.290 nan 0.000 0.593 445 D N 1.411 121.816 120.400 0.009 0.000 2.601 445 D HA -0.105 4.534 4.640 -0.002 0.000 0.229 445 D C 0.386 176.701 176.300 0.025 0.000 1.140 445 D CA 0.709 54.718 54.000 0.015 0.000 0.862 445 D CB 0.530 41.334 40.800 0.008 0.000 1.192 445 D HN 0.285 nan 8.370 nan 0.000 0.480 446 E N 1.558 121.785 120.200 0.044 0.000 2.271 446 E HA -0.251 4.098 4.350 -0.002 0.000 0.223 446 E C -0.517 176.106 176.600 0.038 0.000 1.223 446 E CA 0.934 57.368 56.400 0.057 0.000 0.704 446 E CB -1.981 27.745 29.700 0.042 0.000 1.194 446 E HN 0.714 nan 8.360 nan 0.000 0.375 447 D N 1.020 121.436 120.400 0.027 0.000 4.599 447 D HA -0.001 4.638 4.640 -0.002 0.000 0.245 447 D C 0.396 176.703 176.300 0.012 0.000 1.474 447 D CA 0.530 54.536 54.000 0.010 0.000 0.960 447 D CB 0.237 41.032 40.800 -0.009 0.000 1.280 447 D HN 0.205 nan 8.370 nan 0.000 0.716 448 R N 0.550 121.059 120.500 0.013 0.000 1.134 448 R HA -0.157 4.182 4.340 -0.002 0.000 0.422 448 R C -1.525 174.786 176.300 0.019 0.000 1.353 448 R CA 0.063 56.172 56.100 0.014 0.000 1.224 448 R CB -0.624 29.683 30.300 0.012 0.000 3.509 448 R HN 0.601 nan 8.270 nan 0.000 0.499 449 I N 5.872 126.453 120.570 0.017 0.000 2.439 449 I HA 0.338 4.507 4.170 -0.002 0.000 0.283 449 I C 0.345 176.471 176.117 0.016 0.000 1.023 449 I CA -0.397 60.915 61.300 0.019 0.000 1.100 449 I CB 1.428 39.438 38.000 0.018 0.000 1.238 449 I HN 0.343 nan 8.210 nan 0.000 0.445 450 L N 8.094 129.328 121.223 0.018 0.000 2.371 450 L HA 0.477 4.816 4.340 -0.002 0.000 0.272 450 L C -1.603 175.275 176.870 0.014 0.000 1.124 450 L CA -1.441 53.408 54.840 0.016 0.000 0.816 450 L CB 0.068 42.139 42.059 0.019 0.000 1.129 450 L HN 0.419 nan 8.230 nan 0.000 0.448 451 P HA 0.211 nan 4.420 nan 0.000 0.297 451 P C -1.052 176.255 177.300 0.011 0.000 1.303 451 P CA -0.624 62.482 63.100 0.009 0.000 0.753 451 P CB 0.630 32.333 31.700 0.005 0.000 1.281 452 A N 0.053 122.878 122.820 0.009 0.000 2.302 452 A HA 0.546 4.865 4.320 -0.002 0.000 0.295 452 A C 0.019 177.609 177.584 0.010 0.000 1.235 452 A CA -0.309 51.734 52.037 0.010 0.000 0.876 452 A CB -0.712 18.293 19.000 0.008 0.000 1.133 452 A HN 0.381 nan 8.150 nan 0.000 0.533 453 V N 0.811 120.732 119.914 0.012 0.000 2.891 453 V HA 0.550 4.669 4.120 -0.002 0.000 0.304 453 V C -0.830 175.273 176.094 0.014 0.000 1.171 453 V CA -1.169 61.139 62.300 0.014 0.000 0.943 453 V CB 1.268 33.101 31.823 0.017 0.000 1.037 453 V HN 0.863 nan 8.190 nan 0.000 0.427 454 N N 1.443 120.151 118.700 0.014 0.000 2.432 454 N HA 0.490 5.229 4.740 -0.002 0.000 0.292 454 N C -0.855 174.663 175.510 0.014 0.000 1.193 454 N CA -1.126 51.932 53.050 0.013 0.000 0.878 454 N CB 2.016 40.509 38.487 0.011 0.000 1.252 454 N HN 0.879 nan 8.380 nan 0.000 0.520 455 K N 0.258 120.666 120.400 0.012 0.000 2.527 455 K HA 0.000 4.319 4.320 -0.002 0.000 0.278 455 K C 0.887 177.494 176.600 0.012 0.000 0.981 455 K CA 1.111 57.405 56.287 0.012 0.000 1.009 455 K CB -0.026 32.479 32.500 0.008 0.000 0.895 455 K HN 0.766 nan 8.250 nan 0.000 0.493 456 G N 2.628 111.436 108.800 0.014 0.000 2.205 456 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.261 456 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.261 456 G C -0.293 174.618 174.900 0.019 0.000 0.980 456 G CA 0.350 45.458 45.100 0.014 0.000 0.632 456 G HN 0.752 nan 8.290 nan 0.000 0.533 457 D N 1.107 121.520 120.400 0.022 0.000 2.399 457 D HA 0.548 5.187 4.640 -0.002 0.000 0.241 457 D C 0.722 177.043 176.300 0.035 0.000 1.133 457 D CA 0.945 54.959 54.000 0.024 0.000 0.890 457 D CB 1.191 42.004 40.800 0.022 0.000 1.201 457 D HN 0.732 nan 8.370 nan 0.000 0.432 458 A N 2.429 125.270 122.820 0.035 0.000 2.290 458 A HA 0.555 4.874 4.320 -0.002 0.000 0.310 458 A C -0.260 177.352 177.584 0.047 0.000 1.202 458 A CA -0.581 51.486 52.037 0.049 0.000 0.837 458 A CB 0.309 19.333 19.000 0.041 0.000 1.139 458 A HN 0.510 nan 8.150 nan 0.000 0.509 459 L N 1.698 122.964 121.223 0.073 0.000 2.331 459 L HA 0.505 4.844 4.340 -0.002 0.000 0.275 459 L C 0.064 176.929 176.870 -0.008 0.000 1.022 459 L CA -0.545 54.311 54.840 0.027 0.000 0.812 459 L CB 2.083 44.162 42.059 0.033 0.000 1.257 459 L HN 0.627 nan 8.230 nan 0.000 0.435 460 T N 3.103 117.614 114.554 -0.071 0.000 2.767 460 T HA 0.358 4.707 4.350 -0.002 0.000 0.284 460 T C -0.296 174.277 174.700 -0.211 0.000 0.973 460 T CA -0.409 61.635 62.100 -0.093 0.000 0.996 460 T CB 1.304 70.139 68.868 -0.055 0.000 0.927 460 T HN 0.233 nan 8.240 nan 0.000 0.456 461 L N 5.186 126.237 121.223 -0.287 0.000 2.410 461 L HA 0.251 4.590 4.340 -0.002 0.000 0.273 461 L C 0.705 177.462 176.870 -0.188 0.000 1.152 461 L CA 0.605 55.217 54.840 -0.380 0.000 0.855 461 L CB 0.569 42.408 42.059 -0.367 0.000 1.129 461 L HN 0.553 nan 8.230 nan 0.000 0.463 462 V N 2.502 122.315 119.914 -0.168 0.000 3.307 462 V HA 0.370 4.489 4.120 -0.002 0.000 0.244 462 V C -0.039 176.008 176.094 -0.078 0.000 1.196 462 V CA 0.300 62.541 62.300 -0.099 0.000 1.132 462 V CB 0.191 31.966 31.823 -0.081 0.000 0.875 462 V HN 0.833 nan 8.190 nan 0.000 0.468 463 E N -0.507 119.639 120.200 -0.090 0.000 2.422 463 E HA 0.490 4.839 4.350 -0.002 0.000 0.289 463 E C -1.821 174.744 176.600 -0.058 0.000 0.985 463 E CA -0.282 56.083 56.400 -0.059 0.000 0.812 463 E CB 1.281 30.958 29.700 -0.040 0.000 1.226 463 E HN 0.149 nan 8.360 nan 0.000 0.419 464 L N 2.664 123.865 121.223 -0.037 0.000 2.325 464 L HA 0.717 5.056 4.340 -0.002 0.000 0.278 464 L C -0.505 176.367 176.870 0.002 0.000 1.023 464 L CA -0.587 54.239 54.840 -0.024 0.000 0.811 464 L CB 2.222 44.265 42.059 -0.027 0.000 1.249 464 L HN 0.580 nan 8.230 nan 0.000 0.431 465 T N 2.922 117.489 114.554 0.022 0.000 3.038 465 T HA 0.326 4.675 4.350 -0.002 0.000 0.344 465 T C -2.616 172.138 174.700 0.090 0.000 1.054 465 T CA -0.947 61.181 62.100 0.046 0.000 1.092 465 T CB 1.344 70.233 68.868 0.034 0.000 1.031 465 T HN 0.320 nan 8.240 nan 0.000 0.482 466 P HA 0.696 nan 4.420 nan 0.000 0.281 466 P C -1.297 176.142 177.300 0.232 0.000 1.249 466 P CA -0.595 62.643 63.100 0.229 0.000 0.810 466 P CB 1.262 33.107 31.700 0.241 0.000 1.008 467 A N 1.668 124.626 122.820 0.229 0.000 2.455 467 A HA 0.450 4.769 4.320 -0.002 0.000 0.300 467 A C -0.745 176.535 177.584 -0.507 0.000 1.040 467 A CA -0.676 51.302 52.037 -0.100 0.000 0.697 467 A CB 1.498 20.413 19.000 -0.141 0.000 1.265 467 A HN 0.574 nan 8.150 nan 0.000 0.407 468 Q N 1.369 120.547 119.800 -1.037 0.000 2.241 468 Q HA 0.608 4.947 4.340 -0.002 0.000 0.254 468 Q C -1.022 174.219 176.000 -1.266 0.000 0.917 468 Q CA -0.251 54.580 55.803 -1.620 0.000 0.919 468 Q CB 0.693 28.369 28.738 -1.770 0.000 1.237 468 Q HN 0.892 nan 8.270 nan 0.000 0.434 469 H N 1.636 120.101 119.070 -1.007 0.000 2.906 469 H HA 0.639 5.194 4.556 -0.002 0.000 0.337 469 H C -1.378 173.634 175.328 -0.527 0.000 1.257 469 H CA -0.599 54.904 56.048 -0.908 0.000 1.192 469 H CB 1.416 30.423 29.762 -1.258 0.000 1.912 469 H HN 0.580 nan 8.280 nan 0.000 0.573 470 F N -1.722 118.247 119.950 0.033 0.000 2.588 470 F HA 0.411 4.937 4.527 -0.002 0.000 0.314 470 F C -0.246 175.781 175.800 0.378 0.000 1.134 470 F CA -1.375 56.754 58.000 0.214 0.000 0.961 470 F CB 0.500 39.544 39.000 0.072 0.000 1.239 470 F HN 0.525 nan 8.300 nan 0.000 0.448 471 T N 0.709 115.579 114.554 0.527 0.000 2.934 471 T HA 0.246 4.595 4.350 -0.002 0.000 0.306 471 T C -0.185 174.822 174.700 0.512 0.000 1.042 471 T CA -0.682 61.646 62.100 0.381 0.000 1.145 471 T CB 0.519 69.578 68.868 0.319 0.000 0.982 471 T HN 0.593 nan 8.240 nan 0.000 0.544 472 K N 3.404 123.981 120.400 0.295 0.000 2.095 472 K HA 0.495 4.813 4.320 -0.002 0.000 0.252 472 K C -2.250 174.188 176.600 -0.270 0.000 0.977 472 K CA -2.485 53.914 56.287 0.188 0.000 0.900 472 K CB 0.844 33.377 32.500 0.055 0.000 1.060 472 K HN 0.528 nan 8.250 nan 0.000 0.449 473 P HA 0.303 nan 4.420 nan 0.000 0.276 473 P C -2.503 174.449 177.300 -0.581 0.000 1.252 473 P CA -1.555 60.853 63.100 -1.153 0.000 0.802 473 P CB -0.472 30.907 31.700 -0.534 0.000 1.035 474 P HA 0.089 nan 4.420 nan 0.000 0.265 474 P C -0.103 177.031 177.300 -0.276 0.000 1.193 474 P CA 0.337 63.235 63.100 -0.337 0.000 0.765 474 P CB 0.008 31.529 31.700 -0.300 0.000 0.823 475 A N 4.313 126.988 122.820 -0.243 0.000 2.507 475 A HA 0.101 4.419 4.320 -0.002 0.000 0.235 475 A C 0.419 177.845 177.584 -0.263 0.000 1.070 475 A CA 0.016 51.929 52.037 -0.206 0.000 0.768 475 A CB 0.023 18.925 19.000 -0.164 0.000 1.011 475 A HN 0.500 nan 8.150 nan 0.000 0.502 476 R N 0.309 120.689 120.500 -0.201 0.000 2.357 476 R HA 0.318 4.657 4.340 -0.002 0.000 0.296 476 R C -0.946 175.302 176.300 -0.088 0.000 1.052 476 R CA -0.301 55.683 56.100 -0.193 0.000 0.988 476 R CB 0.427 30.597 30.300 -0.216 0.000 1.025 476 R HN 0.611 nan 8.270 nan 0.000 0.469 477 F N 0.913 120.874 119.950 0.019 0.000 2.628 477 F HA -0.093 4.432 4.527 -0.002 0.000 0.362 477 F C 1.461 177.371 175.800 0.185 0.000 1.148 477 F CA 0.833 58.892 58.000 0.098 0.000 1.352 477 F CB 0.423 39.494 39.000 0.119 0.000 1.081 477 F HN 0.445 nan 8.300 nan 0.000 0.605 478 S N 1.403 117.341 115.700 0.397 0.000 2.704 478 S HA 0.341 4.809 4.470 -0.002 0.000 0.305 478 S C 0.809 175.585 174.600 0.293 0.000 1.107 478 S CA -0.693 57.632 58.200 0.209 0.000 0.993 478 S CB 1.400 64.660 63.200 0.100 0.000 1.110 478 S HN 0.673 nan 8.310 nan 0.000 0.534 479 E N 0.678 120.945 120.200 0.112 0.000 2.085 479 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 479 E C 2.188 178.879 176.600 0.152 0.000 0.994 479 E CA 1.513 58.044 56.400 0.218 0.000 0.801 479 E CB -0.379 29.349 29.700 0.046 0.000 0.743 479 E HN 0.752 nan 8.360 nan 0.000 0.453 480 A N 1.203 124.068 122.820 0.075 0.000 1.897 480 A HA -0.118 4.201 4.320 -0.002 0.000 0.215 480 A C 2.229 179.822 177.584 0.015 0.000 1.181 480 A CA 1.493 53.539 52.037 0.015 0.000 0.620 480 A CB -0.368 18.627 19.000 -0.008 0.000 0.821 480 A HN 0.298 nan 8.150 nan 0.000 0.443 481 S N -0.828 114.922 115.700 0.084 0.000 2.607 481 S HA 0.047 4.516 4.470 -0.002 0.000 0.224 481 S C 1.453 176.164 174.600 0.185 0.000 0.969 481 S CA 0.996 59.267 58.200 0.119 0.000 0.927 481 S CB -0.155 63.135 63.200 0.149 0.000 0.772 481 S HN 0.385 nan 8.310 nan 0.000 0.533 482 L N 0.948 122.219 121.223 0.081 0.000 2.253 482 L HA 0.360 4.699 4.340 -0.002 0.000 0.205 482 L C 2.209 178.958 176.870 -0.201 0.000 1.078 482 L CA 0.996 55.702 54.840 -0.223 0.000 0.805 482 L CB -0.564 41.327 42.059 -0.280 0.000 0.963 482 L HN 0.163 nan 8.230 nan 0.000 0.459 483 V N 0.341 120.173 119.914 -0.137 0.000 2.407 483 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 483 V C 2.639 178.563 176.094 -0.283 0.000 1.055 483 V CA 2.019 64.169 62.300 -0.251 0.000 1.049 483 V CB -0.744 30.874 31.823 -0.342 0.000 0.662 483 V HN 0.508 nan 8.190 nan 0.000 0.455 484 K N 0.314 120.613 120.400 -0.169 0.000 2.026 484 K HA -0.280 4.039 4.320 -0.002 0.000 0.208 484 K C 2.214 178.771 176.600 -0.072 0.000 1.048 484 K CA 2.112 58.331 56.287 -0.112 0.000 0.929 484 K CB -0.118 32.360 32.500 -0.036 0.000 0.713 484 K HN 0.416 nan 8.250 nan 0.000 0.439 485 E N 0.940 121.118 120.200 -0.037 0.000 2.110 485 E HA -0.142 4.206 4.350 -0.002 0.000 0.193 485 E C 1.950 178.492 176.600 -0.097 0.000 0.988 485 E CA 1.212 57.595 56.400 -0.028 0.000 0.804 485 E CB -0.209 29.507 29.700 0.027 0.000 0.745 485 E HN 0.371 nan 8.360 nan 0.000 0.458 486 L N 0.380 121.530 121.223 -0.123 0.000 2.083 486 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 486 L C 2.679 179.564 176.870 0.024 0.000 1.083 486 L CA 1.737 56.545 54.840 -0.053 0.000 0.752 486 L CB -0.474 41.587 42.059 0.003 0.000 0.899 486 L HN 0.314 nan 8.230 nan 0.000 0.433 487 E N 0.764 120.956 120.200 -0.014 0.000 2.028 487 E HA -0.284 4.065 4.350 -0.002 0.000 0.191 487 E C 2.260 178.873 176.600 0.021 0.000 0.988 487 E CA 1.230 57.653 56.400 0.039 0.000 0.799 487 E CB -0.007 29.654 29.700 -0.065 0.000 0.755 487 E HN 0.240 nan 8.360 nan 0.000 0.447 488 K N 0.478 120.869 120.400 -0.015 0.000 2.113 488 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 488 K C 1.950 178.539 176.600 -0.018 0.000 1.047 488 K CA 1.500 57.778 56.287 -0.015 0.000 0.928 488 K CB -0.047 32.439 32.500 -0.023 0.000 0.716 488 K HN 0.087 nan 8.250 nan 0.000 0.446 489 R N -0.921 119.558 120.500 -0.035 0.000 2.310 489 R HA 0.035 4.374 4.340 -0.002 0.000 0.202 489 R C 0.900 177.203 176.300 0.005 0.000 0.933 489 R CA 0.514 56.589 56.100 -0.042 0.000 1.054 489 R CB 0.246 30.473 30.300 -0.122 0.000 0.985 489 R HN 0.471 nan 8.270 nan 0.000 0.489 490 G N 1.341 110.158 108.800 0.027 0.000 2.179 490 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.257 490 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.257 490 G C 0.658 175.588 174.900 0.051 0.000 1.010 490 G CA 0.087 45.214 45.100 0.044 0.000 0.736 490 G HN 0.219 nan 8.290 nan 0.000 0.513 491 I N 0.499 121.105 120.570 0.061 0.000 2.628 491 I HA 0.156 4.325 4.170 -0.002 0.000 0.255 491 I C 2.420 178.571 176.117 0.056 0.000 1.119 491 I CA 1.323 62.660 61.300 0.062 0.000 1.448 491 I CB -1.551 36.489 38.000 0.066 0.000 1.133 491 I HN 0.247 nan 8.210 nan 0.000 0.438 492 G N 0.445 109.330 108.800 0.143 0.000 2.447 492 G HA2 0.264 4.223 3.960 -0.002 0.000 0.269 492 G HA3 0.264 4.223 3.960 -0.002 0.000 0.269 492 G C -0.492 174.246 174.900 -0.271 0.000 1.455 492 G CA 0.116 45.272 45.100 0.093 0.000 1.061 492 G HN 0.233 nan 8.290 nan 0.000 0.545 493 R N -1.721 118.167 120.500 -1.019 0.000 3.737 493 R HA 0.272 4.611 4.340 -0.002 0.000 0.240 493 R C -2.253 173.313 176.300 -1.224 0.000 1.044 493 R CA -0.933 54.699 56.100 -0.779 0.000 1.164 493 R CB 1.251 31.324 30.300 -0.379 0.000 1.244 493 R HN 0.185 nan 8.270 nan 0.000 0.537 494 P HA -0.266 nan 4.420 nan 0.000 0.219 494 P C 0.651 177.799 177.300 -0.254 0.000 1.158 494 P CA 2.206 65.141 63.100 -0.276 0.000 0.895 494 P CB 0.235 31.883 31.700 -0.087 0.000 0.792 495 S N -2.772 112.778 115.700 -0.249 0.000 2.607 495 S HA -0.021 4.448 4.470 -0.002 0.000 0.224 495 S C 1.498 176.008 174.600 -0.150 0.000 0.969 495 S CA 1.271 59.376 58.200 -0.159 0.000 0.927 495 S CB -1.291 61.845 63.200 -0.106 0.000 0.772 495 S HN 0.319 nan 8.310 nan 0.000 0.533 496 T N -3.314 111.092 114.554 -0.247 0.000 2.958 496 T HA 0.255 4.604 4.350 -0.002 0.000 0.256 496 T C 1.235 175.888 174.700 -0.077 0.000 0.983 496 T CA -0.278 61.727 62.100 -0.159 0.000 0.924 496 T CB -0.581 68.184 68.868 -0.171 0.000 1.136 496 T HN 0.186 nan 8.240 nan 0.000 0.506 497 Y N 2.959 123.244 120.300 -0.025 0.000 2.069 497 Y HA -0.009 4.539 4.550 -0.002 0.000 0.278 497 Y C 3.091 178.988 175.900 -0.006 0.000 1.175 497 Y CA 1.030 59.117 58.100 -0.021 0.000 1.134 497 Y CB -1.374 37.069 38.460 -0.028 0.000 0.965 497 Y HN 0.407 nan 8.280 nan 0.000 0.498 498 A N 0.128 123.046 122.820 0.162 0.000 1.851 498 A HA -0.257 4.061 4.320 -0.002 0.000 0.216 498 A C 2.553 180.185 177.584 0.080 0.000 1.195 498 A CA 2.904 55.000 52.037 0.098 0.000 0.622 498 A CB -1.404 17.633 19.000 0.060 0.000 0.831 498 A HN 0.537 nan 8.150 nan 0.000 0.444 499 S N 0.293 116.027 115.700 0.057 0.000 2.359 499 S HA -0.190 4.279 4.470 -0.002 0.000 0.224 499 S C 1.917 176.553 174.600 0.061 0.000 1.035 499 S CA 1.582 59.812 58.200 0.051 0.000 1.018 499 S CB -0.963 62.256 63.200 0.031 0.000 0.876 499 S HN 0.476 nan 8.310 nan 0.000 0.448 500 I N 1.035 121.640 120.570 0.059 0.000 2.118 500 I HA -0.196 3.973 4.170 -0.002 0.000 0.241 500 I C 2.472 178.635 176.117 0.077 0.000 1.070 500 I CA 1.489 62.825 61.300 0.059 0.000 1.327 500 I CB -0.559 37.476 38.000 0.059 0.000 1.034 500 I HN 0.255 nan 8.210 nan 0.000 0.405 501 I N 0.958 121.590 120.570 0.103 0.000 2.194 501 I HA -0.320 3.849 4.170 -0.002 0.000 0.246 501 I C 2.764 178.989 176.117 0.179 0.000 1.093 501 I CA 2.121 63.513 61.300 0.152 0.000 1.355 501 I CB -0.503 37.598 38.000 0.169 0.000 1.046 501 I HN 0.331 nan 8.210 nan 0.000 0.413 502 S N -2.582 113.194 115.700 0.127 0.000 2.458 502 S HA -0.078 4.391 4.470 -0.002 0.000 0.223 502 S C 1.998 176.658 174.600 0.101 0.000 1.019 502 S CA 1.003 59.270 58.200 0.112 0.000 0.937 502 S CB -0.667 62.581 63.200 0.079 0.000 0.788 502 S HN 0.402 nan 8.310 nan 0.000 0.511 503 T N 2.140 116.748 114.554 0.091 0.000 3.118 503 T HA 0.228 4.577 4.350 -0.002 0.000 0.260 503 T C 1.286 176.046 174.700 0.099 0.000 1.139 503 T CA 0.919 63.069 62.100 0.083 0.000 1.085 503 T CB -0.683 68.228 68.868 0.072 0.000 0.934 503 T HN 0.686 nan 8.240 nan 0.000 0.518 504 I N -2.563 118.077 120.570 0.117 0.000 4.018 504 I HA 0.377 4.545 4.170 -0.002 0.000 0.337 504 I C 1.870 178.083 176.117 0.161 0.000 1.327 504 I CA -0.117 61.272 61.300 0.148 0.000 1.100 504 I CB -0.062 37.998 38.000 0.100 0.000 1.025 504 I HN 0.050 nan 8.210 nan 0.000 0.396 505 Q N 1.240 121.130 119.800 0.149 0.000 2.259 505 Q HA 0.029 4.367 4.340 -0.002 0.000 0.201 505 Q C 0.524 176.570 176.000 0.076 0.000 0.938 505 Q CA 0.828 56.726 55.803 0.158 0.000 0.872 505 Q CB 0.544 29.388 28.738 0.177 0.000 0.971 505 Q HN 0.527 nan 8.270 nan 0.000 0.494 506 D N -0.047 120.374 120.400 0.036 0.000 2.587 506 D HA 0.094 4.733 4.640 -0.002 0.000 0.233 506 D C 0.330 176.593 176.300 -0.061 0.000 1.213 506 D CA 0.136 54.135 54.000 -0.002 0.000 0.827 506 D CB 0.431 41.237 40.800 0.009 0.000 1.006 506 D HN 0.121 nan 8.370 nan 0.000 0.490 507 R N -0.512 119.907 120.500 -0.136 0.000 2.437 507 R HA 0.215 4.554 4.340 -0.002 0.000 0.257 507 R C 1.089 177.059 176.300 -0.550 0.000 0.927 507 R CA 0.053 55.956 56.100 -0.328 0.000 1.078 507 R CB 1.048 31.125 30.300 -0.373 0.000 1.161 507 R HN 0.097 nan 8.270 nan 0.000 0.529 508 G N 0.750 109.373 108.800 -0.295 0.000 2.143 508 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.248 508 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.248 508 G C 0.169 175.016 174.900 -0.089 0.000 0.991 508 G CA 0.232 45.221 45.100 -0.185 0.000 0.689 508 G HN 0.301 nan 8.290 nan 0.000 0.522 509 Y N -0.663 119.684 120.300 0.078 0.000 2.396 509 Y HA 0.472 5.020 4.550 -0.002 0.000 0.292 509 Y C 1.597 177.554 175.900 0.094 0.000 1.128 509 Y CA 0.241 58.385 58.100 0.072 0.000 1.194 509 Y CB 0.084 38.574 38.460 0.050 0.000 1.124 509 Y HN 0.772 nan 8.280 nan 0.000 0.543 510 V N -0.716 119.358 119.914 0.267 0.000 3.188 510 V HA 0.816 4.935 4.120 -0.002 0.000 0.305 510 V C -0.855 175.425 176.094 0.309 0.000 1.232 510 V CA -1.429 61.040 62.300 0.282 0.000 1.043 510 V CB 2.664 34.627 31.823 0.233 0.000 1.068 510 V HN 0.248 nan 8.190 nan 0.000 0.439 511 R N 0.694 121.417 120.500 0.371 0.000 2.774 511 R HA 0.888 5.227 4.340 -0.002 0.000 0.272 511 R C -2.104 174.346 176.300 0.250 0.000 1.000 511 R CA -0.883 55.375 56.100 0.263 0.000 0.906 511 R CB 2.258 32.653 30.300 0.157 0.000 1.227 511 R HN 0.576 nan 8.270 nan 0.000 0.468 512 V N 1.526 121.473 119.914 0.055 0.000 2.328 512 V HA 0.352 4.470 4.120 -0.002 0.000 0.278 512 V C -0.379 175.728 176.094 0.021 0.000 1.021 512 V CA -0.344 61.904 62.300 -0.087 0.000 0.838 512 V CB 0.944 32.605 31.823 -0.269 0.000 0.999 512 V HN 0.784 nan 8.190 nan 0.000 0.447 513 E N 4.505 124.787 120.200 0.137 0.000 2.210 513 E HA 0.361 4.710 4.350 -0.002 0.000 0.266 513 E C 0.157 176.840 176.600 0.139 0.000 0.883 513 E CA -0.649 55.798 56.400 0.078 0.000 0.761 513 E CB 0.976 30.619 29.700 -0.096 0.000 1.156 513 E HN 0.658 nan 8.360 nan 0.000 0.412 514 N N 3.643 122.380 118.700 0.062 0.000 2.735 514 N HA -0.244 4.495 4.740 -0.002 0.000 0.248 514 N C -0.612 174.929 175.510 0.052 0.000 1.083 514 N CA 1.388 54.476 53.050 0.063 0.000 0.703 514 N CB -0.668 37.878 38.487 0.098 0.000 1.005 514 N HN 0.799 nan 8.380 nan 0.000 0.550 515 R N -3.675 116.834 120.500 0.016 0.000 3.989 515 R HA -0.256 4.083 4.340 -0.002 0.000 0.377 515 R C -0.299 175.969 176.300 -0.053 0.000 1.158 515 R CA 1.419 57.502 56.100 -0.027 0.000 1.035 515 R CB -1.175 29.120 30.300 -0.009 0.000 1.557 515 R HN 0.357 nan 8.270 nan 0.000 0.551 516 R N -0.327 120.173 120.500 -0.001 0.000 2.832 516 R HA 0.538 4.877 4.340 -0.002 0.000 0.271 516 R C -0.489 175.811 176.300 -0.001 0.000 0.996 516 R CA -0.728 55.366 56.100 -0.011 0.000 0.977 516 R CB 0.707 31.014 30.300 0.011 0.000 1.168 516 R HN -0.031 nan 8.270 nan 0.000 0.482 517 F N 1.900 121.873 119.950 0.037 0.000 2.410 517 F HA 0.348 4.874 4.527 -0.002 0.000 0.348 517 F C -0.309 175.444 175.800 -0.078 0.000 1.106 517 F CA 0.082 58.127 58.000 0.075 0.000 1.163 517 F CB 0.772 39.838 39.000 0.111 0.000 1.129 517 F HN 0.324 nan 8.300 nan 0.000 0.516 518 Y N 2.025 122.529 120.300 0.341 0.000 2.391 518 Y HA 0.552 5.101 4.550 -0.002 0.000 0.341 518 Y C -0.016 176.008 175.900 0.208 0.000 0.965 518 Y CA -1.247 56.982 58.100 0.214 0.000 1.067 518 Y CB 1.706 40.251 38.460 0.142 0.000 1.199 518 Y HN 0.603 nan 8.280 nan 0.000 0.450 519 A N 3.844 126.832 122.820 0.281 0.000 2.366 519 A HA 0.412 4.731 4.320 -0.002 0.000 0.272 519 A C -0.036 177.674 177.584 0.210 0.000 1.135 519 A CA -0.680 51.486 52.037 0.214 0.000 0.804 519 A CB 0.184 19.273 19.000 0.149 0.000 1.064 519 A HN 0.708 nan 8.150 nan 0.000 0.499 520 E N 1.825 122.144 120.200 0.198 0.000 2.345 520 E HA 0.139 4.487 4.350 -0.002 0.000 0.259 520 E C 0.162 176.850 176.600 0.147 0.000 1.117 520 E CA -0.577 55.921 56.400 0.165 0.000 0.913 520 E CB 0.566 30.361 29.700 0.158 0.000 1.057 520 E HN 0.584 nan 8.360 nan 0.000 0.432 521 K N 0.446 120.918 120.400 0.120 0.000 2.097 521 K HA -0.157 4.161 4.320 -0.002 0.000 0.206 521 K C 1.763 178.434 176.600 0.117 0.000 1.049 521 K CA 1.225 57.575 56.287 0.104 0.000 0.933 521 K CB -0.245 32.305 32.500 0.084 0.000 0.717 521 K HN 0.295 nan 8.250 nan 0.000 0.442 522 M N 0.630 120.317 119.600 0.145 0.000 2.229 522 M HA 0.056 4.535 4.480 -0.002 0.000 0.264 522 M C 1.831 178.281 176.300 0.251 0.000 1.063 522 M CA 1.541 56.956 55.300 0.191 0.000 1.114 522 M CB -0.830 31.892 32.600 0.203 0.000 1.387 522 M HN 0.206 nan 8.290 nan 0.000 0.420 523 G N -0.664 108.295 108.800 0.264 0.000 2.422 523 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.218 523 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.218 523 G C 1.420 176.346 174.900 0.043 0.000 1.140 523 G CA 0.793 46.007 45.100 0.189 0.000 0.775 523 G HN 0.601 nan 8.290 nan 0.000 0.545 524 E N -0.054 120.191 120.200 0.074 0.000 2.086 524 E HA 0.060 4.409 4.350 -0.002 0.000 0.190 524 E C 2.472 179.092 176.600 0.033 0.000 0.975 524 E CA 0.122 56.550 56.400 0.046 0.000 0.813 524 E CB -0.031 29.707 29.700 0.063 0.000 0.768 524 E HN 0.426 nan 8.360 nan 0.000 0.457 525 I N 1.112 121.714 120.570 0.054 0.000 2.163 525 I HA -0.268 3.900 4.170 -0.002 0.000 0.243 525 I C 2.351 178.485 176.117 0.029 0.000 1.085 525 I CA 1.002 62.332 61.300 0.051 0.000 1.347 525 I CB -0.173 37.872 38.000 0.074 0.000 1.044 525 I HN -0.022 nan 8.210 nan 0.000 0.408 526 V N 0.019 119.935 119.914 0.003 0.000 2.453 526 V HA -0.218 3.901 4.120 -0.002 0.000 0.247 526 V C 2.444 178.481 176.094 -0.095 0.000 1.048 526 V CA 2.185 64.450 62.300 -0.060 0.000 1.049 526 V CB -0.751 30.969 31.823 -0.171 0.000 0.672 526 V HN 0.444 nan 8.190 nan 0.000 0.457 527 T N -0.131 114.358 114.554 -0.109 0.000 2.746 527 T HA -0.191 4.158 4.350 -0.002 0.000 0.267 527 T C 1.637 176.318 174.700 -0.031 0.000 1.039 527 T CA 1.738 63.786 62.100 -0.086 0.000 1.142 527 T CB -0.342 68.485 68.868 -0.067 0.000 0.866 527 T HN 0.480 nan 8.240 nan 0.000 0.444 528 D N 0.657 121.052 120.400 -0.008 0.000 2.117 528 D HA -0.023 4.616 4.640 -0.002 0.000 0.198 528 D C 2.438 178.750 176.300 0.021 0.000 0.982 528 D CA 0.853 54.859 54.000 0.010 0.000 0.828 528 D CB -0.210 40.601 40.800 0.018 0.000 0.967 528 D HN 0.104 nan 8.370 nan 0.000 0.464 529 R N 0.552 121.068 120.500 0.027 0.000 2.080 529 R HA -0.030 4.309 4.340 -0.002 0.000 0.236 529 R C 2.522 178.883 176.300 0.101 0.000 1.137 529 R CA 0.665 56.798 56.100 0.055 0.000 0.943 529 R CB -0.923 29.411 30.300 0.057 0.000 0.846 529 R HN 0.226 nan 8.270 nan 0.000 0.431 530 L N 0.334 121.605 121.223 0.081 0.000 2.017 530 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 530 L C 2.165 179.122 176.870 0.144 0.000 1.073 530 L CA 1.555 56.482 54.840 0.144 0.000 0.745 530 L CB -0.559 41.492 42.059 -0.014 0.000 0.894 530 L HN 0.309 nan 8.230 nan 0.000 0.432 531 E N 0.040 120.271 120.200 0.051 0.000 2.160 531 E HA -0.246 4.103 4.350 -0.002 0.000 0.195 531 E C 2.040 178.656 176.600 0.027 0.000 0.991 531 E CA 1.250 57.666 56.400 0.025 0.000 0.810 531 E CB -0.048 29.649 29.700 -0.006 0.000 0.742 531 E HN 0.569 nan 8.360 nan 0.000 0.466 532 E N 0.301 120.520 120.200 0.031 0.000 2.076 532 E HA -0.039 4.310 4.350 -0.002 0.000 0.190 532 E C 1.546 178.126 176.600 -0.033 0.000 0.979 532 E CA 0.602 57.004 56.400 0.003 0.000 0.807 532 E CB 0.180 29.883 29.700 0.006 0.000 0.761 532 E HN 0.148 nan 8.360 nan 0.000 0.454 533 N N -0.773 117.915 118.700 -0.020 0.000 2.205 533 N HA 0.078 4.817 4.740 -0.002 0.000 0.201 533 N C -0.549 174.655 175.510 -0.509 0.000 1.128 533 N CA 0.274 53.191 53.050 -0.222 0.000 0.867 533 N CB 0.834 39.184 38.487 -0.228 0.000 0.996 533 N HN 0.025 nan 8.380 nan 0.000 0.503 534 F N 0.242 120.155 119.950 -0.062 0.000 2.541 534 F HA 0.367 4.893 4.527 -0.002 0.000 0.368 534 F C 1.420 177.190 175.800 -0.050 0.000 1.530 534 F CA -0.652 57.314 58.000 -0.057 0.000 1.102 534 F CB 0.425 39.414 39.000 -0.019 0.000 1.382 534 F HN -0.231 nan 8.300 nan 0.000 0.541 535 R N 1.116 121.635 120.500 0.032 0.000 2.094 535 R HA -0.231 4.108 4.340 -0.002 0.000 0.239 535 R C 2.205 178.526 176.300 0.035 0.000 1.137 535 R CA 2.545 58.658 56.100 0.022 0.000 0.943 535 R CB -0.047 30.251 30.300 -0.004 0.000 0.850 535 R HN 0.593 nan 8.270 nan 0.000 0.433 536 E N 0.344 120.533 120.200 -0.020 0.000 2.085 536 E HA -0.235 4.113 4.350 -0.002 0.000 0.194 536 E C 2.103 178.690 176.600 -0.022 0.000 0.994 536 E CA 1.381 57.713 56.400 -0.113 0.000 0.801 536 E CB -0.246 29.203 29.700 -0.418 0.000 0.743 536 E HN 0.464 nan 8.360 nan 0.000 0.453 537 L N 0.021 121.276 121.223 0.054 0.000 2.131 537 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 537 L C 2.049 178.964 176.870 0.074 0.000 1.092 537 L CA 1.069 55.975 54.840 0.111 0.000 0.759 537 L CB -0.008 42.179 42.059 0.212 0.000 0.903 537 L HN 0.311 nan 8.230 nan 0.000 0.435 538 M N -0.886 118.741 119.600 0.045 0.000 2.502 538 M HA 0.048 4.527 4.480 -0.002 0.000 0.243 538 M C 0.519 176.735 176.300 -0.141 0.000 1.130 538 M CA 0.077 55.352 55.300 -0.042 0.000 1.055 538 M CB -1.276 31.293 32.600 -0.052 0.000 1.457 538 M HN 0.252 nan 8.290 nan 0.000 0.488 539 N N 0.150 118.836 118.700 -0.023 0.000 2.492 539 N HA -0.054 4.685 4.740 -0.002 0.000 0.262 539 N C 0.432 175.947 175.510 0.008 0.000 1.202 539 N CA 0.187 53.227 53.050 -0.018 0.000 0.926 539 N CB 0.647 39.291 38.487 0.260 0.000 1.078 539 N HN -0.050 nan 8.380 nan 0.000 0.454 540 Y N 1.417 121.770 120.300 0.087 0.000 2.163 540 Y HA -0.125 4.424 4.550 -0.002 0.000 0.288 540 Y C 1.759 177.688 175.900 0.047 0.000 1.136 540 Y CA 0.988 59.122 58.100 0.057 0.000 1.147 540 Y CB -0.279 38.200 38.460 0.031 0.000 0.987 540 Y HN 0.608 nan 8.280 nan 0.000 0.509 541 D N -0.518 119.979 120.400 0.161 0.000 2.123 541 D HA -0.175 4.464 4.640 -0.002 0.000 0.196 541 D C 2.055 178.365 176.300 0.016 0.000 0.992 541 D CA 1.308 55.321 54.000 0.021 0.000 0.833 541 D CB -0.593 40.136 40.800 -0.117 0.000 0.954 541 D HN 0.223 nan 8.370 nan 0.000 0.455 542 F N 1.273 121.266 119.950 0.071 0.000 2.171 542 F HA -0.123 4.403 4.527 -0.002 0.000 0.300 542 F C 2.654 178.493 175.800 0.064 0.000 1.090 542 F CA 0.970 59.008 58.000 0.064 0.000 1.293 542 F CB -0.831 38.203 39.000 0.056 0.000 1.013 542 F HN -0.091 nan 8.300 nan 0.000 0.486 543 T N -0.453 114.258 114.554 0.263 0.000 2.821 543 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 543 T C 2.262 177.037 174.700 0.125 0.000 1.046 543 T CA 1.206 63.408 62.100 0.170 0.000 1.139 543 T CB -0.535 68.426 68.868 0.155 0.000 0.871 543 T HN 0.267 nan 8.240 nan 0.000 0.454 544 A N 1.303 124.196 122.820 0.120 0.000 1.897 544 A HA -0.086 4.233 4.320 -0.002 0.000 0.215 544 A C 2.261 179.885 177.584 0.066 0.000 1.181 544 A CA 1.675 53.758 52.037 0.076 0.000 0.620 544 A CB -0.678 18.359 19.000 0.062 0.000 0.821 544 A HN 0.416 nan 8.150 nan 0.000 0.443 545 Q N -0.815 119.036 119.800 0.086 0.000 2.181 545 Q HA -0.182 4.157 4.340 -0.002 0.000 0.205 545 Q C 1.821 177.880 176.000 0.099 0.000 0.980 545 Q CA 2.200 58.057 55.803 0.090 0.000 0.862 545 Q CB -0.483 28.329 28.738 0.123 0.000 0.905 545 Q HN 0.524 nan 8.270 nan 0.000 0.429 546 M N -0.005 119.659 119.600 0.108 0.000 2.229 546 M HA -0.073 4.406 4.480 -0.002 0.000 0.264 546 M C 1.293 177.600 176.300 0.012 0.000 1.063 546 M CA 1.549 56.886 55.300 0.063 0.000 1.114 546 M CB -0.087 32.538 32.600 0.041 0.000 1.387 546 M HN 0.139 nan 8.290 nan 0.000 0.420 547 E N 0.147 120.354 120.200 0.011 0.000 2.106 547 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 547 E C 1.794 178.387 176.600 -0.011 0.000 0.984 547 E CA 1.237 57.628 56.400 -0.015 0.000 0.806 547 E CB -0.636 29.057 29.700 -0.012 0.000 0.750 547 E HN 0.718 nan 8.360 nan 0.000 0.458 548 N N 0.472 119.178 118.700 0.009 0.000 2.084 548 N HA -0.099 4.640 4.740 -0.002 0.000 0.190 548 N C 1.954 177.467 175.510 0.004 0.000 1.030 548 N CA 1.080 54.135 53.050 0.008 0.000 0.849 548 N CB -0.056 38.443 38.487 0.019 0.000 1.012 548 N HN -0.043 nan 8.380 nan 0.000 0.423 549 S N 1.185 116.895 115.700 0.017 0.000 2.383 549 S HA -0.052 4.416 4.470 -0.002 0.000 0.229 549 S C 1.996 176.585 174.600 -0.017 0.000 1.030 549 S CA 0.821 59.030 58.200 0.015 0.000 1.002 549 S CB -0.204 63.023 63.200 0.045 0.000 0.829 549 S HN 0.248 nan 8.310 nan 0.000 0.467 550 L N 1.032 122.233 121.223 -0.036 0.000 2.141 550 L HA -0.107 4.232 4.340 -0.002 0.000 0.209 550 L C 1.960 178.793 176.870 -0.061 0.000 1.094 550 L CA 0.924 55.724 54.840 -0.067 0.000 0.763 550 L CB -0.540 41.466 42.059 -0.088 0.000 0.908 550 L HN 0.191 nan 8.230 nan 0.000 0.437 551 D N -0.251 120.124 120.400 -0.042 0.000 2.178 551 D HA -0.166 4.473 4.640 -0.002 0.000 0.202 551 D C 2.263 178.544 176.300 -0.032 0.000 0.974 551 D CA 0.952 54.931 54.000 -0.037 0.000 0.841 551 D CB -0.034 40.752 40.800 -0.023 0.000 0.953 551 D HN 0.373 nan 8.370 nan 0.000 0.478 552 Q N 0.119 119.903 119.800 -0.026 0.000 2.124 552 Q HA -0.078 4.261 4.340 -0.002 0.000 0.202 552 Q C 2.327 178.308 176.000 -0.032 0.000 0.977 552 Q CA 0.693 56.482 55.803 -0.023 0.000 0.850 552 Q CB 0.107 28.836 28.738 -0.016 0.000 0.901 552 Q HN 0.120 nan 8.270 nan 0.000 0.429 553 V N 0.803 120.693 119.914 -0.040 0.000 2.295 553 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 553 V C 2.228 178.288 176.094 -0.057 0.000 1.049 553 V CA 1.847 64.119 62.300 -0.047 0.000 1.024 553 V CB -0.920 30.871 31.823 -0.054 0.000 0.648 553 V HN 0.424 nan 8.190 nan 0.000 0.447 554 A N -0.011 122.766 122.820 -0.072 0.000 1.978 554 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 554 A C 1.761 179.322 177.584 -0.037 0.000 1.170 554 A CA 1.862 53.852 52.037 -0.077 0.000 0.636 554 A CB -0.473 18.479 19.000 -0.079 0.000 0.810 554 A HN 0.602 nan 8.150 nan 0.000 0.448 555 N N -0.896 117.796 118.700 -0.013 0.000 2.279 555 N HA 0.028 4.767 4.740 -0.002 0.000 0.226 555 N C -0.204 175.357 175.510 0.085 0.000 1.126 555 N CA 0.085 53.144 53.050 0.015 0.000 0.846 555 N CB -0.284 38.202 38.487 -0.002 0.000 1.050 555 N HN 0.607 nan 8.380 nan 0.000 0.502 556 H N 0.374 119.415 119.070 -0.048 0.000 2.713 556 H HA -0.156 4.398 4.556 -0.002 0.000 0.311 556 H C -0.413 174.902 175.328 -0.021 0.000 1.175 556 H CA 0.873 56.900 56.048 -0.035 0.000 1.143 556 H CB -0.843 28.898 29.762 -0.035 0.000 1.434 556 H HN 0.476 nan 8.280 nan 0.000 0.418 557 E N -0.857 119.304 120.200 -0.065 0.000 2.562 557 E HA 0.523 4.872 4.350 -0.002 0.000 0.214 557 E C 0.167 176.716 176.600 -0.085 0.000 0.979 557 E CA 0.472 56.832 56.400 -0.068 0.000 1.002 557 E CB 1.245 30.930 29.700 -0.025 0.000 1.048 557 E HN 0.464 nan 8.360 nan 0.000 0.488 558 A N 1.178 123.935 122.820 -0.106 0.000 2.594 558 A HA 0.333 4.652 4.320 -0.002 0.000 0.296 558 A C -1.469 176.073 177.584 -0.070 0.000 1.061 558 A CA -0.754 51.238 52.037 -0.075 0.000 0.689 558 A CB 1.537 20.516 19.000 -0.036 0.000 1.280 558 A HN -0.016 nan 8.150 nan 0.000 0.406 559 E N 2.478 122.653 120.200 -0.042 0.000 2.227 559 E HA 0.182 4.530 4.350 -0.002 0.000 0.282 559 E C 0.805 177.449 176.600 0.073 0.000 1.015 559 E CA -0.689 55.725 56.400 0.023 0.000 0.823 559 E CB 0.528 30.225 29.700 -0.005 0.000 1.081 559 E HN 0.820 nan 8.360 nan 0.000 0.396 560 W N 6.750 127.960 121.300 -0.150 0.000 2.338 560 W HA -0.165 4.494 4.660 -0.002 0.000 0.304 560 W C 0.804 177.181 176.519 -0.237 0.000 1.212 560 W CA 0.844 58.064 57.345 -0.208 0.000 1.264 560 W CB -0.637 28.661 29.460 -0.269 0.000 1.142 560 W HN 0.455 nan 8.180 nan 0.000 0.512 561 K N 0.808 120.769 120.400 -0.733 0.000 2.097 561 K HA 0.001 4.320 4.320 -0.002 0.000 0.205 561 K C 2.594 179.022 176.600 -0.287 0.000 1.050 561 K CA 1.570 57.422 56.287 -0.725 0.000 0.938 561 K CB -0.439 31.689 32.500 -0.620 0.000 0.718 561 K HN 0.148 nan 8.250 nan 0.000 0.442 562 A N 1.050 123.784 122.820 -0.144 0.000 1.930 562 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 562 A C 2.321 179.915 177.584 0.016 0.000 1.175 562 A CA 1.085 53.107 52.037 -0.025 0.000 0.627 562 A CB -0.445 18.543 19.000 -0.021 0.000 0.815 562 A HN 0.051 nan 8.150 nan 0.000 0.443 563 V N -0.039 119.859 119.914 -0.026 0.000 2.427 563 V HA -0.201 3.917 4.120 -0.002 0.000 0.248 563 V C 2.498 178.607 176.094 0.026 0.000 1.051 563 V CA 1.764 64.081 62.300 0.029 0.000 1.048 563 V CB -0.588 31.231 31.823 -0.007 0.000 0.666 563 V HN 0.562 nan 8.190 nan 0.000 0.456 564 L N -0.547 120.566 121.223 -0.183 0.000 2.109 564 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 564 L C 2.344 179.291 176.870 0.128 0.000 1.086 564 L CA 1.241 55.882 54.840 -0.331 0.000 0.760 564 L CB -0.627 40.636 42.059 -1.328 0.000 0.910 564 L HN 0.320 nan 8.230 nan 0.000 0.437 565 D N -0.936 119.598 120.400 0.222 0.000 2.097 565 D HA -0.239 4.400 4.640 -0.002 0.000 0.195 565 D C 1.956 178.475 176.300 0.365 0.000 0.989 565 D CA 1.318 55.578 54.000 0.433 0.000 0.827 565 D CB -0.255 40.724 40.800 0.297 0.000 0.966 565 D HN 0.427 nan 8.370 nan 0.000 0.456 566 H N -0.462 118.712 119.070 0.174 0.000 2.321 566 H HA -0.173 4.382 4.556 -0.002 0.000 0.300 566 H C 2.255 177.673 175.328 0.151 0.000 1.087 566 H CA 1.302 57.428 56.048 0.130 0.000 1.319 566 H CB -0.228 29.591 29.762 0.096 0.000 1.379 566 H HN 0.126 nan 8.280 nan 0.000 0.501 567 F N 0.767 120.708 119.950 -0.016 0.000 2.095 567 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 567 F C 2.168 178.031 175.800 0.105 0.000 1.104 567 F CA 1.493 59.453 58.000 -0.067 0.000 1.232 567 F CB -0.993 37.989 39.000 -0.031 0.000 0.987 567 F HN 0.120 nan 8.300 nan 0.000 0.475 568 F N 0.629 120.406 119.950 -0.287 0.000 2.146 568 F HA -0.083 4.443 4.527 -0.002 0.000 0.298 568 F C 2.889 178.585 175.800 -0.173 0.000 1.096 568 F CA 1.536 59.365 58.000 -0.285 0.000 1.275 568 F CB -1.150 37.950 39.000 0.166 0.000 1.008 568 F HN 0.170 nan 8.300 nan 0.000 0.480 569 S N -0.018 115.656 115.700 -0.043 0.000 2.353 569 S HA -0.226 4.242 4.470 -0.002 0.000 0.222 569 S C 1.914 176.374 174.600 -0.235 0.000 1.035 569 S CA 1.995 60.127 58.200 -0.112 0.000 1.025 569 S CB -0.592 62.628 63.200 0.032 0.000 0.902 569 S HN 0.446 nan 8.310 nan 0.000 0.440 570 D N 0.053 120.293 120.400 -0.267 0.000 2.144 570 D HA -0.064 4.574 4.640 -0.002 0.000 0.199 570 D C 1.591 177.717 176.300 -0.289 0.000 0.984 570 D CA 0.932 54.759 54.000 -0.288 0.000 0.834 570 D CB -0.500 40.087 40.800 -0.356 0.000 0.955 570 D HN 0.514 nan 8.370 nan 0.000 0.465 571 F N 1.956 121.579 119.950 -0.546 0.000 2.113 571 F HA -0.194 4.332 4.527 -0.002 0.000 0.297 571 F C 2.469 178.021 175.800 -0.414 0.000 1.103 571 F CA 2.045 59.750 58.000 -0.491 0.000 1.248 571 F CB -0.721 37.841 39.000 -0.730 0.000 0.999 571 F HN -0.038 nan 8.300 nan 0.000 0.475 572 T N -1.931 112.186 114.554 -0.728 0.000 2.915 572 T HA -0.205 4.143 4.350 -0.002 0.000 0.269 572 T C 1.923 176.332 174.700 -0.486 0.000 1.071 572 T CA 1.352 63.026 62.100 -0.710 0.000 1.132 572 T CB -0.670 67.786 68.868 -0.686 0.000 0.878 572 T HN 0.537 nan 8.240 nan 0.000 0.479 573 Q N 0.719 120.284 119.800 -0.391 0.000 2.119 573 Q HA -0.129 4.209 4.340 -0.002 0.000 0.201 573 Q C 2.512 178.298 176.000 -0.357 0.000 0.972 573 Q CA 1.176 56.800 55.803 -0.299 0.000 0.847 573 Q CB -0.147 28.456 28.738 -0.225 0.000 0.903 573 Q HN 0.681 nan 8.270 nan 0.000 0.433 574 Q N -0.027 119.510 119.800 -0.438 0.000 2.016 574 Q HA -0.177 4.162 4.340 -0.002 0.000 0.200 574 Q C 2.170 177.729 176.000 -0.734 0.000 0.978 574 Q CA 1.386 56.852 55.803 -0.562 0.000 0.833 574 Q CB -0.155 28.275 28.738 -0.514 0.000 0.895 574 Q HN 0.317 nan 8.270 nan 0.000 0.427 575 L N 1.539 122.335 121.223 -0.711 0.000 1.990 575 L HA -0.245 4.094 4.340 -0.002 0.000 0.213 575 L C 1.529 178.190 176.870 -0.347 0.000 1.072 575 L CA 2.029 56.554 54.840 -0.525 0.000 0.755 575 L CB -0.610 41.085 42.059 -0.606 0.000 0.889 575 L HN 0.185 nan 8.230 nan 0.000 0.432 576 D N -0.438 119.776 120.400 -0.309 0.000 2.123 576 D HA -0.239 4.399 4.640 -0.002 0.000 0.196 576 D C 2.144 178.325 176.300 -0.198 0.000 0.992 576 D CA 1.400 55.277 54.000 -0.204 0.000 0.833 576 D CB -0.128 40.568 40.800 -0.174 0.000 0.954 576 D HN 0.421 nan 8.370 nan 0.000 0.455 577 K N 0.488 120.736 120.400 -0.253 0.000 2.097 577 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 577 K C 2.003 178.467 176.600 -0.227 0.000 1.049 577 K CA 1.112 57.262 56.287 -0.228 0.000 0.933 577 K CB 0.030 32.373 32.500 -0.260 0.000 0.717 577 K HN 0.024 nan 8.250 nan 0.000 0.442 578 A N 0.775 123.409 122.820 -0.311 0.000 1.968 578 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 578 A C 1.782 179.300 177.584 -0.109 0.000 1.169 578 A CA 1.274 53.165 52.037 -0.244 0.000 0.638 578 A CB -0.306 18.474 19.000 -0.366 0.000 0.812 578 A HN 0.376 nan 8.150 nan 0.000 0.446 579 E N 0.286 120.423 120.200 -0.104 0.000 2.204 579 E HA -0.107 4.242 4.350 -0.002 0.000 0.195 579 E C 0.393 176.965 176.600 -0.047 0.000 0.990 579 E CA 0.568 56.936 56.400 -0.054 0.000 0.821 579 E CB -0.026 29.640 29.700 -0.058 0.000 0.750 579 E HN 0.570 nan 8.360 nan 0.000 0.477 580 K N 1.433 121.793 120.400 -0.067 0.000 2.234 580 K HA 0.005 4.324 4.320 -0.002 0.000 0.251 580 K C -0.063 176.514 176.600 -0.038 0.000 1.011 580 K CA -0.353 55.902 56.287 -0.053 0.000 0.889 580 K CB 0.251 32.711 32.500 -0.066 0.000 1.011 580 K HN -0.046 nan 8.250 nan 0.000 0.505 581 D N 1.967 122.349 120.400 -0.030 0.000 2.400 581 D HA -0.021 4.618 4.640 -0.002 0.000 0.238 581 D C -1.396 174.889 176.300 -0.024 0.000 1.157 581 D CA -1.465 52.523 54.000 -0.020 0.000 0.889 581 D CB 0.500 41.290 40.800 -0.017 0.000 1.199 581 D HN 0.273 nan 8.370 nan 0.000 0.436 582 P HA -0.143 nan 4.420 nan 0.000 0.222 582 P C 0.760 178.047 177.300 -0.021 0.000 1.147 582 P CA 1.028 64.117 63.100 -0.018 0.000 0.790 582 P CB 0.292 31.987 31.700 -0.007 0.000 0.780 583 E N 0.566 120.756 120.200 -0.018 0.000 2.478 583 E HA -0.110 4.239 4.350 -0.002 0.000 0.198 583 E C 0.957 177.542 176.600 -0.024 0.000 1.046 583 E CA 0.695 57.084 56.400 -0.018 0.000 0.870 583 E CB -0.496 29.195 29.700 -0.014 0.000 0.818 583 E HN 0.454 nan 8.360 nan 0.000 0.527 584 E N 0.055 120.237 120.200 -0.031 0.000 2.526 584 E HA 0.236 4.585 4.350 -0.002 0.000 0.208 584 E C 0.490 177.060 176.600 -0.050 0.000 0.997 584 E CA 0.188 56.564 56.400 -0.039 0.000 0.961 584 E CB 0.838 30.513 29.700 -0.042 0.000 1.030 584 E HN 0.373 nan 8.360 nan 0.000 0.483 585 G N 1.405 110.177 108.800 -0.047 0.000 2.134 585 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.209 585 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.209 585 G C 0.478 175.333 174.900 -0.074 0.000 0.993 585 G CA -0.325 44.740 45.100 -0.058 0.000 0.669 585 G HN 0.434 nan 8.290 nan 0.000 0.519 586 G N -0.804 107.958 108.800 -0.063 0.000 2.588 586 G HA2 0.560 4.518 3.960 -0.002 0.000 0.281 586 G HA3 0.560 4.518 3.960 -0.002 0.000 0.281 586 G C 0.540 175.412 174.900 -0.047 0.000 1.236 586 G CA -0.079 44.980 45.100 -0.068 0.000 0.969 586 G HN 0.800 nan 8.290 nan 0.000 0.504 587 M N 0.243 119.822 119.600 -0.034 0.000 2.252 587 M HA 0.149 4.628 4.480 -0.002 0.000 0.348 587 M C 0.599 176.907 176.300 0.013 0.000 1.334 587 M CA 0.086 55.389 55.300 0.004 0.000 1.071 587 M CB 0.325 32.954 32.600 0.048 0.000 1.763 587 M HN 0.412 nan 8.290 nan 0.000 0.452 588 R N 6.222 126.732 120.500 0.017 0.000 2.489 588 R HA 0.252 4.590 4.340 -0.002 0.000 0.287 588 R C -2.240 174.078 176.300 0.031 0.000 1.053 588 R CA -1.036 55.076 56.100 0.019 0.000 1.036 588 R CB -0.173 30.138 30.300 0.019 0.000 0.966 588 R HN 0.464 nan 8.270 nan 0.000 0.432 589 P HA 0.023 nan 4.420 nan 0.000 0.281 589 P C -0.968 176.356 177.300 0.040 0.000 1.249 589 P CA -0.507 62.615 63.100 0.038 0.000 0.810 589 P CB 0.729 32.449 31.700 0.033 0.000 1.008 590 N N 2.099 120.829 118.700 0.049 0.000 2.739 590 N HA 0.063 4.802 4.740 -0.002 0.000 0.266 590 N C -0.579 174.956 175.510 0.042 0.000 1.168 590 N CA 0.318 53.398 53.050 0.049 0.000 1.055 590 N CB -0.355 38.169 38.487 0.061 0.000 1.393 590 N HN 0.320 nan 8.380 nan 0.000 0.514 591 Q N 0.653 120.474 119.800 0.035 0.000 2.565 591 Q HA 0.490 4.828 4.340 -0.002 0.000 0.294 591 Q C -1.404 174.612 176.000 0.026 0.000 1.005 591 Q CA -0.973 54.848 55.803 0.030 0.000 0.771 591 Q CB 1.982 30.736 28.738 0.027 0.000 1.486 591 Q HN 0.394 nan 8.270 nan 0.000 0.422 592 M N 1.463 121.076 119.600 0.023 0.000 2.124 592 M HA 0.370 4.849 4.480 -0.002 0.000 0.280 592 M C -1.899 174.411 176.300 0.017 0.000 0.954 592 M CA -0.455 54.857 55.300 0.020 0.000 0.958 592 M CB 1.553 34.166 32.600 0.021 0.000 1.611 592 M HN 0.393 nan 8.290 nan 0.000 0.449 593 V N 4.771 124.694 119.914 0.015 0.000 2.834 593 V HA 0.314 4.433 4.120 -0.002 0.000 0.301 593 V C 1.192 177.293 176.094 0.011 0.000 1.066 593 V CA -0.832 61.476 62.300 0.013 0.000 1.052 593 V CB 1.105 32.935 31.823 0.011 0.000 1.021 593 V HN 0.923 nan 8.190 nan 0.000 0.480 594 L N 1.608 122.837 121.223 0.010 0.000 2.309 594 L HA 0.026 4.365 4.340 -0.002 0.000 0.225 594 L C 1.115 177.990 176.870 0.008 0.000 1.209 594 L CA 0.562 55.407 54.840 0.009 0.000 0.822 594 L CB 0.378 42.442 42.059 0.008 0.000 1.148 594 L HN 0.831 nan 8.230 nan 0.000 0.591 595 T N 0.000 114.558 114.554 0.007 0.000 3.816 595 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 595 T CA 0.000 62.104 62.100 0.007 0.000 1.349 595 T CB 0.000 68.872 68.868 0.006 0.000 0.612 595 T HN 0.000 nan 8.240 nan 0.000 0.658