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 3mmy_1_A DATA FIRST_RESID 4 DATA SEQUENCE FGTTSGFGTS GTSMFXXXXT DNHNPMKDIE VTSSPDDSIG CLSFSPPTLP DATA SEQUENCE GNFLIAGSWA NDVRCWEVQD SGQTIPKAQQ MHTGPVLDVC WSDDGSKVFT DATA SEQUENCE ASCDKTAKMW DLSSNQAIQI AQHDAPVKTI HWIKAPNYSC VMTGSWDKTL DATA SEQUENCE KFWDTRSSNP MMVLQLPERC YCADVIYPMA VVATAERGLI VYQLENQPSE DATA SEQUENCE FRRIESPLKH QHRCVAIFKD KQNKPTGFAL GSIEGRVAIH YINPPNPAKD DATA SEQUENCE NFTFKCHRSN XXXXSAPQDI YAVNGIAFHP VHGTLATVGS DGRFSFWDKD DATA SEQUENCE ARTKLKTSEQ LDQPISACCF NHNGNIFAYA SSYDWSKGHE FYNPQKKNYI DATA SEQUENCE FLRNAAEELK PR 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.801 175.800 0.001 0.000 0.967 4 F CA 0.000 58.002 58.000 0.003 0.000 1.383 4 F CB 0.000 39.004 39.000 0.007 0.000 1.145 5 G N 0.972 109.816 108.800 0.074 0.000 2.479 5 G HA2 0.287 4.251 3.960 0.007 0.000 0.686 5 G HA3 0.287 4.251 3.960 0.007 0.000 0.686 5 G C -0.624 174.278 174.900 0.004 0.000 1.295 5 G CA -0.660 44.470 45.100 0.050 0.000 0.922 5 G HN 0.788 nan 8.290 nan 0.000 0.582 6 T N -1.975 112.575 114.554 -0.006 0.000 2.910 6 T HA 0.517 4.871 4.350 0.007 0.000 0.293 6 T C 1.496 176.163 174.700 -0.056 0.000 1.015 6 T CA 0.890 62.971 62.100 -0.031 0.000 1.094 6 T CB 1.730 70.580 68.868 -0.030 0.000 0.968 6 T HN 1.582 nan 8.240 nan 0.000 0.521 7 T N 0.699 115.214 114.554 -0.065 0.000 2.857 7 T HA 0.036 4.390 4.350 0.007 0.000 0.266 7 T C 0.777 175.397 174.700 -0.135 0.000 1.048 7 T CA 1.120 63.169 62.100 -0.086 0.000 1.139 7 T CB -0.351 68.478 68.868 -0.064 0.000 0.874 7 T HN 0.840 nan 8.240 nan 0.000 0.455 8 S N -1.090 114.530 115.700 -0.133 0.000 2.720 8 S HA 0.614 5.088 4.470 0.007 0.000 0.278 8 S C 0.154 174.663 174.600 -0.151 0.000 1.172 8 S CA -0.100 57.983 58.200 -0.194 0.000 1.019 8 S CB 1.249 64.369 63.200 -0.134 0.000 1.049 8 S HN 0.382 nan 8.310 nan 0.000 0.483 9 G N 2.731 111.406 108.800 -0.208 0.000 3.815 9 G HA2 0.235 4.199 3.960 0.007 0.000 0.265 9 G HA3 0.235 4.199 3.960 0.007 0.000 0.265 9 G C 0.373 175.362 174.900 0.148 0.000 1.026 9 G CA -0.174 44.910 45.100 -0.027 0.000 0.868 9 G HN 0.603 nan 8.290 nan 0.000 0.476 10 F N 1.822 121.791 119.950 0.032 0.000 2.325 10 F HA 0.261 4.792 4.527 0.006 0.000 0.299 10 F C 2.100 177.921 175.800 0.035 0.000 1.090 10 F CA 0.306 58.330 58.000 0.039 0.000 1.392 10 F CB -0.772 38.261 39.000 0.054 0.000 1.053 10 F HN 0.307 nan 8.300 nan 0.000 0.521 11 G N 0.081 109.003 108.800 0.203 0.000 2.569 11 G HA2 -0.231 3.733 3.960 0.007 0.000 0.259 11 G HA3 -0.231 3.733 3.960 0.007 0.000 0.259 11 G C -0.327 174.646 174.900 0.123 0.000 1.263 11 G CA -0.041 45.132 45.100 0.122 0.000 0.928 11 G HN 0.307 nan 8.290 nan 0.000 0.572 12 T N 0.221 114.823 114.554 0.080 0.000 2.916 12 T HA 0.623 4.977 4.350 0.007 0.000 0.298 12 T C -0.047 174.676 174.700 0.038 0.000 1.031 12 T CA 0.165 62.300 62.100 0.059 0.000 0.993 12 T CB 1.776 70.669 68.868 0.042 0.000 1.045 12 T HN 0.809 nan 8.240 nan 0.000 0.454 13 S N 1.431 117.147 115.700 0.027 0.000 2.565 13 S HA 0.624 5.098 4.470 0.007 0.000 0.276 13 S C 0.618 175.217 174.600 -0.001 0.000 1.326 13 S CA -0.594 57.613 58.200 0.011 0.000 1.045 13 S CB 0.691 63.890 63.200 -0.001 0.000 0.918 13 S HN 0.885 nan 8.310 nan 0.000 0.505 14 G N 1.352 110.150 108.800 -0.003 0.000 2.432 14 G HA2 0.592 4.556 3.960 0.007 0.000 0.331 14 G HA3 0.592 4.556 3.960 0.007 0.000 0.331 14 G C -0.397 174.492 174.900 -0.019 0.000 1.170 14 G CA -0.684 44.407 45.100 -0.014 0.000 0.943 14 G HN 0.681 nan 8.290 nan 0.000 0.483 15 T N -1.578 112.957 114.554 -0.032 0.000 2.895 15 T HA 0.577 4.931 4.350 0.007 0.000 0.283 15 T C 0.616 175.284 174.700 -0.053 0.000 1.014 15 T CA -0.450 61.631 62.100 -0.033 0.000 1.037 15 T CB 1.547 70.394 68.868 -0.035 0.000 1.006 15 T HN 0.677 nan 8.240 nan 0.000 0.468 16 S N 2.244 117.920 115.700 -0.039 0.000 2.561 16 S HA -0.008 4.466 4.470 0.007 0.000 0.294 16 S C 1.518 176.006 174.600 -0.187 0.000 1.294 16 S CA -0.373 57.787 58.200 -0.067 0.000 1.055 16 S CB -0.312 62.899 63.200 0.019 0.000 0.819 16 S HN 0.753 nan 8.310 nan 0.000 0.503 17 M N 3.602 122.950 119.600 -0.419 0.000 2.358 17 M HA 0.027 4.511 4.480 0.007 0.000 0.264 17 M C -0.466 175.362 176.300 -0.786 0.000 1.064 17 M CA 1.241 56.099 55.300 -0.737 0.000 1.093 17 M CB -0.098 31.788 32.600 -1.191 0.000 1.401 17 M HN 0.626 nan 8.290 nan 0.000 0.440 24 D N 0.031 120.459 120.400 0.047 0.000 2.602 24 D HA 0.528 5.172 4.640 0.007 0.000 0.236 24 D C -0.501 175.834 176.300 0.057 0.000 1.209 24 D CA -0.447 53.600 54.000 0.079 0.000 0.831 24 D CB 1.558 42.446 40.800 0.146 0.000 1.478 24 D HN -0.028 nan 8.370 nan 0.000 0.438 25 N N -0.082 118.658 118.700 0.068 0.000 2.328 25 N HA 0.009 4.753 4.740 0.007 0.000 0.247 25 N C 0.830 176.354 175.510 0.024 0.000 1.165 25 N CA -0.029 53.030 53.050 0.014 0.000 0.873 25 N CB 0.019 38.514 38.487 0.014 0.000 1.125 25 N HN 0.482 nan 8.380 nan 0.000 0.513 26 H N -1.912 117.146 119.070 -0.020 0.000 2.470 26 H HA 0.101 4.661 4.556 0.006 0.000 0.289 26 H C -0.296 174.959 175.328 -0.121 0.000 1.033 26 H CA 0.731 56.765 56.048 -0.025 0.000 1.331 26 H CB 0.309 30.047 29.762 -0.040 0.000 1.414 26 H HN 0.077 nan 8.280 nan 0.000 0.545 27 N N 1.219 119.440 118.700 -0.798 0.000 2.697 27 N HA 0.134 4.878 4.740 0.007 0.000 0.253 27 N C -2.201 172.985 175.510 -0.540 0.000 1.604 27 N CA -1.532 50.981 53.050 -0.895 0.000 0.772 27 N CB 0.981 38.780 38.487 -1.145 0.000 1.267 27 N HN 0.076 nan 8.380 nan 0.000 0.510 28 P HA -0.015 nan 4.420 nan 0.000 0.229 28 P C 1.073 178.257 177.300 -0.194 0.000 1.160 28 P CA 0.609 63.573 63.100 -0.227 0.000 0.777 28 P CB 0.319 31.917 31.700 -0.170 0.000 0.814 29 M N -0.756 118.723 119.600 -0.203 0.000 2.541 29 M HA 0.074 4.558 4.480 0.007 0.000 0.252 29 M C 0.610 176.853 176.300 -0.094 0.000 1.125 29 M CA 0.340 55.579 55.300 -0.101 0.000 1.091 29 M CB -0.986 31.631 32.600 0.029 0.000 1.420 29 M HN -0.041 nan 8.290 nan 0.000 0.486 30 K N 1.594 121.877 120.400 -0.195 0.000 3.148 30 K HA -0.156 4.168 4.320 0.007 0.000 0.267 30 K C -0.691 175.855 176.600 -0.090 0.000 0.996 30 K CA 0.288 56.478 56.287 -0.161 0.000 0.737 30 K CB -1.443 31.003 32.500 -0.091 0.000 1.308 30 K HN 0.340 nan 8.250 nan 0.000 0.470 31 D N 0.439 120.757 120.400 -0.135 0.000 2.377 31 D HA 0.157 4.801 4.640 0.007 0.000 0.245 31 D C 1.059 177.361 176.300 0.003 0.000 1.196 31 D CA -0.331 53.670 54.000 0.002 0.000 0.962 31 D CB 0.590 41.444 40.800 0.090 0.000 1.127 31 D HN 0.014 nan 8.370 nan 0.000 0.471 32 I N 1.222 121.776 120.570 -0.027 0.000 2.710 32 I HA -0.080 4.094 4.170 0.007 0.000 0.286 32 I C 0.807 176.926 176.117 0.003 0.000 1.181 32 I CA 0.599 61.818 61.300 -0.134 0.000 1.430 32 I CB -0.044 37.642 38.000 -0.524 0.000 1.367 32 I HN 0.152 nan 8.210 nan 0.000 0.577 33 E N 5.181 125.395 120.200 0.022 0.000 2.156 33 E HA 0.316 4.670 4.350 0.007 0.000 0.279 33 E C -0.725 175.805 176.600 -0.118 0.000 0.965 33 E CA -0.764 55.656 56.400 0.033 0.000 0.789 33 E CB 2.035 31.834 29.700 0.165 0.000 1.098 33 E HN 0.272 nan 8.360 nan 0.000 0.397 34 V N 3.277 123.034 119.914 -0.262 0.000 2.599 34 V HA -0.024 4.100 4.120 0.007 0.000 0.300 34 V C 0.855 176.796 176.094 -0.254 0.000 1.034 34 V CA -0.032 62.029 62.300 -0.399 0.000 1.115 34 V CB 0.470 31.814 31.823 -0.799 0.000 0.934 34 V HN 0.794 nan 8.190 nan 0.000 0.485 35 T N 1.639 116.109 114.554 -0.139 0.000 2.919 35 T HA 0.292 4.646 4.350 0.007 0.000 0.302 35 T C 0.383 175.188 174.700 0.175 0.000 1.031 35 T CA 0.027 62.147 62.100 0.034 0.000 1.127 35 T CB 0.858 69.781 68.868 0.091 0.000 0.952 35 T HN 0.987 nan 8.240 nan 0.000 0.540 36 S N 1.135 116.925 115.700 0.151 0.000 3.527 36 S HA -0.134 4.340 4.470 0.007 0.000 0.409 36 S C 0.594 175.376 174.600 0.304 0.000 0.900 36 S CA 0.388 58.709 58.200 0.202 0.000 1.320 36 S CB -2.258 61.080 63.200 0.230 0.000 0.915 36 S HN 1.463 nan 8.310 nan 0.000 0.575 37 S N 0.631 116.406 115.700 0.124 0.000 2.614 37 S HA 0.632 5.106 4.470 0.007 0.000 0.265 37 S C -2.022 172.661 174.600 0.138 0.000 1.303 37 S CA -1.422 56.840 58.200 0.103 0.000 1.000 37 S CB 0.187 63.304 63.200 -0.137 0.000 0.935 37 S HN 0.239 nan 8.310 nan 0.000 0.551 38 P HA 0.182 nan 4.420 nan 0.000 0.269 38 P C -0.094 177.239 177.300 0.055 0.000 1.217 38 P CA -0.187 62.987 63.100 0.123 0.000 0.783 38 P CB 0.281 32.068 31.700 0.144 0.000 0.898 39 D N -0.245 120.188 120.400 0.055 0.000 2.349 39 D HA 0.025 4.669 4.640 0.007 0.000 0.215 39 D C 0.182 176.532 176.300 0.083 0.000 1.016 39 D CA 1.125 55.151 54.000 0.043 0.000 0.870 39 D CB 0.253 41.074 40.800 0.035 0.000 0.917 39 D HN 0.357 nan 8.370 nan 0.000 0.524 40 D N -1.248 119.224 120.400 0.120 0.000 2.610 40 D HA 0.186 4.830 4.640 0.007 0.000 0.271 40 D C -0.740 175.681 176.300 0.201 0.000 1.174 40 D CA -0.547 53.568 54.000 0.192 0.000 0.949 40 D CB 1.603 42.541 40.800 0.229 0.000 1.430 40 D HN -0.334 nan 8.370 nan 0.000 0.467 41 S N 0.210 116.055 115.700 0.241 0.000 2.558 41 S HA 0.127 4.601 4.470 0.007 0.000 0.293 41 S C 0.373 175.138 174.600 0.275 0.000 1.292 41 S CA -0.003 58.326 58.200 0.214 0.000 1.063 41 S CB -0.089 63.176 63.200 0.109 0.000 0.831 41 S HN 0.222 nan 8.310 nan 0.000 0.499 42 I N 2.509 123.198 120.570 0.200 0.000 2.325 42 I HA 0.294 4.468 4.170 0.007 0.000 0.291 42 I C 1.419 177.661 176.117 0.209 0.000 1.019 42 I CA -0.096 61.311 61.300 0.179 0.000 1.302 42 I CB 1.133 39.192 38.000 0.098 0.000 1.401 42 I HN 0.826 nan 8.210 nan 0.000 0.485 43 G N 5.177 114.109 108.800 0.221 0.000 2.545 43 G HA2 0.092 4.056 3.960 0.007 0.000 0.212 43 G HA3 0.092 4.056 3.960 0.007 0.000 0.212 43 G C 0.238 175.209 174.900 0.118 0.000 1.144 43 G CA 0.428 45.655 45.100 0.211 0.000 0.813 43 G HN 0.699 nan 8.290 nan 0.000 0.531 44 C N -1.298 118.052 119.300 0.082 0.000 3.082 44 C HA 0.839 5.303 4.460 0.007 0.000 0.324 44 C C -0.925 174.106 174.990 0.069 0.000 1.210 44 C CA -1.655 57.404 59.018 0.068 0.000 1.366 44 C CB 0.896 28.656 27.740 0.033 0.000 1.756 44 C HN 0.112 nan 8.230 nan 0.000 0.485 45 L N 1.979 123.246 121.223 0.073 0.000 2.422 45 L HA 0.836 5.180 4.340 0.007 0.000 0.264 45 L C -0.194 176.741 176.870 0.109 0.000 0.984 45 L CA -0.182 54.692 54.840 0.055 0.000 0.819 45 L CB 2.041 44.095 42.059 -0.008 0.000 1.330 45 L HN 0.931 nan 8.230 nan 0.000 0.410 46 S N 1.468 117.250 115.700 0.136 0.000 2.603 46 S HA 0.615 5.089 4.470 0.007 0.000 0.274 46 S C -1.317 173.508 174.600 0.376 0.000 1.168 46 S CA -0.427 57.949 58.200 0.294 0.000 0.963 46 S CB 0.831 64.258 63.200 0.378 0.000 1.078 46 S HN 0.367 nan 8.310 nan 0.000 0.477 47 F N 3.156 123.289 119.950 0.305 0.000 2.379 47 F HA 0.423 4.953 4.527 0.006 0.000 0.332 47 F C 1.324 176.966 175.800 -0.264 0.000 1.096 47 F CA -0.262 57.828 58.000 0.151 0.000 1.105 47 F CB 1.511 40.570 39.000 0.098 0.000 1.189 47 F HN 0.673 nan 8.300 nan 0.000 0.515 48 S N 3.815 119.252 115.700 -0.437 0.000 2.566 48 S HA 0.172 4.646 4.470 0.007 0.000 0.280 48 S C -2.513 171.759 174.600 -0.547 0.000 1.343 48 S CA -1.227 56.159 58.200 -1.356 0.000 1.036 48 S CB 0.093 62.722 63.200 -0.952 0.000 0.866 48 S HN 0.324 nan 8.310 nan 0.000 0.526 49 P HA 0.259 nan 4.420 nan 0.000 0.274 49 P C -2.039 175.099 177.300 -0.271 0.000 1.246 49 P CA -1.840 61.139 63.100 -0.202 0.000 0.795 49 P CB -0.147 31.493 31.700 -0.100 0.000 1.006 50 P HA -0.116 nan 4.420 nan 0.000 0.228 50 P C 1.235 178.313 177.300 -0.370 0.000 1.151 50 P CA 1.434 64.106 63.100 -0.714 0.000 0.770 50 P CB -0.770 30.611 31.700 -0.532 0.000 0.786 51 T N -3.233 111.195 114.554 -0.209 0.000 3.035 51 T HA 0.027 4.380 4.350 0.007 0.000 0.268 51 T C 0.975 175.610 174.700 -0.108 0.000 1.109 51 T CA 0.255 62.280 62.100 -0.124 0.000 1.119 51 T CB -0.447 68.379 68.868 -0.071 0.000 0.900 51 T HN 0.033 nan 8.240 nan 0.000 0.503 52 L N 2.738 123.884 121.223 -0.129 0.000 2.276 52 L HA 0.405 4.749 4.340 0.007 0.000 0.286 52 L C -2.385 174.486 176.870 0.002 0.000 1.061 52 L CA -2.428 52.379 54.840 -0.054 0.000 0.807 52 L CB 1.170 43.195 42.059 -0.057 0.000 1.177 52 L HN 0.023 nan 8.230 nan 0.000 0.429 53 P HA 0.289 nan 4.420 nan 0.000 0.276 53 P C 0.120 177.509 177.300 0.148 0.000 1.230 53 P CA 0.247 63.388 63.100 0.068 0.000 0.776 53 P CB 1.029 32.758 31.700 0.049 0.000 0.888 54 G N 2.541 111.388 108.800 0.078 0.000 2.760 54 G HA2 -0.167 3.797 3.960 0.007 0.000 0.246 54 G HA3 -0.167 3.797 3.960 0.007 0.000 0.246 54 G C -1.129 173.737 174.900 -0.055 0.000 1.359 54 G CA -0.825 44.261 45.100 -0.023 0.000 0.861 54 G HN 0.599 nan 8.290 nan 0.000 0.541 55 N N -0.351 118.198 118.700 -0.251 0.000 2.354 55 N HA 0.662 5.406 4.740 0.007 0.000 0.287 55 N C -1.315 174.036 175.510 -0.266 0.000 1.016 55 N CA -0.213 52.784 53.050 -0.089 0.000 0.871 55 N CB 1.408 39.890 38.487 -0.008 0.000 1.299 55 N HN 0.338 nan 8.380 nan 0.000 0.482 56 F N 1.415 121.527 119.950 0.270 0.000 2.507 56 F HA 0.425 4.956 4.527 0.007 0.000 0.325 56 F C -0.032 175.966 175.800 0.329 0.000 1.116 56 F CA -0.955 57.218 58.000 0.288 0.000 0.930 56 F CB 1.668 40.817 39.000 0.248 0.000 1.146 56 F HN 0.180 nan 8.300 nan 0.000 0.447 57 L N 5.027 126.471 121.223 0.368 0.000 2.317 57 L HA 0.653 4.997 4.340 0.007 0.000 0.281 57 L C -1.090 175.999 176.870 0.365 0.000 1.024 57 L CA -0.510 54.355 54.840 0.042 0.000 0.810 57 L CB 0.857 42.717 42.059 -0.332 0.000 1.240 57 L HN 0.346 nan 8.230 nan 0.000 0.427 58 I N 4.395 125.142 120.570 0.295 0.000 2.441 58 I HA 0.712 4.886 4.170 0.007 0.000 0.295 58 I C -0.040 176.220 176.117 0.238 0.000 0.994 58 I CA -0.635 60.811 61.300 0.242 0.000 1.144 58 I CB 1.226 39.275 38.000 0.081 0.000 1.314 58 I HN 0.760 nan 8.210 nan 0.000 0.445 59 A N 4.084 127.086 122.820 0.303 0.000 2.393 59 A HA 0.856 5.180 4.320 0.007 0.000 0.306 59 A C -0.190 177.478 177.584 0.140 0.000 1.050 59 A CA -0.507 51.674 52.037 0.240 0.000 0.724 59 A CB 1.724 20.945 19.000 0.367 0.000 1.248 59 A HN 0.824 nan 8.150 nan 0.000 0.424 60 G N 0.402 109.246 108.800 0.072 0.000 2.420 60 G HA2 0.645 4.609 3.960 0.007 0.000 0.331 60 G HA3 0.645 4.609 3.960 0.007 0.000 0.331 60 G C -0.155 174.754 174.900 0.015 0.000 1.168 60 G CA 0.226 45.327 45.100 0.001 0.000 0.936 60 G HN 1.657 nan 8.290 nan 0.000 0.479 61 S N -0.189 115.499 115.700 -0.019 0.000 2.661 61 S HA 0.393 4.866 4.470 0.007 0.000 0.285 61 S C -0.436 174.142 174.600 -0.037 0.000 1.138 61 S CA -0.882 57.352 58.200 0.057 0.000 0.855 61 S CB 1.186 64.453 63.200 0.112 0.000 1.136 61 S HN 0.564 nan 8.310 nan 0.000 0.484 62 W N 0.907 122.184 121.300 -0.037 0.000 3.204 62 W HA 0.398 5.063 4.660 0.009 0.000 0.249 62 W C 1.723 178.215 176.519 -0.045 0.000 1.322 62 W CA 0.264 57.569 57.345 -0.067 0.000 1.593 62 W CB -0.335 29.067 29.460 -0.097 0.000 1.122 62 W HN 0.851 nan 8.180 nan 0.000 0.710 63 A N 0.488 123.371 122.820 0.106 0.000 2.423 63 A HA 0.157 4.481 4.320 0.007 0.000 0.246 63 A C 0.924 178.495 177.584 -0.021 0.000 1.278 63 A CA 0.349 52.419 52.037 0.055 0.000 0.903 63 A CB -0.349 18.689 19.000 0.063 0.000 0.997 63 A HN 0.259 nan 8.150 nan 0.000 0.510 64 N N -0.086 118.566 118.700 -0.079 0.000 2.984 64 N HA -0.127 4.617 4.740 0.007 0.000 0.227 64 N C -0.665 174.788 175.510 -0.095 0.000 0.903 64 N CA 1.456 54.439 53.050 -0.111 0.000 0.995 64 N CB -1.564 36.873 38.487 -0.083 0.000 1.065 64 N HN 0.833 nan 8.380 nan 0.000 0.585 65 D N 0.042 120.387 120.400 -0.091 0.000 2.217 65 D HA 0.575 5.219 4.640 0.007 0.000 0.248 65 D C 0.099 176.333 176.300 -0.111 0.000 1.008 65 D CA -0.600 53.329 54.000 -0.117 0.000 0.914 65 D CB 1.702 42.437 40.800 -0.108 0.000 1.182 65 D HN -0.078 nan 8.370 nan 0.000 0.451 66 V N 1.091 120.901 119.914 -0.174 0.000 2.495 66 V HA 0.516 4.640 4.120 0.007 0.000 0.298 66 V C 0.249 176.253 176.094 -0.150 0.000 1.031 66 V CA -0.865 61.362 62.300 -0.122 0.000 0.871 66 V CB 1.379 33.126 31.823 -0.127 0.000 0.988 66 V HN 0.456 nan 8.190 nan 0.000 0.432 67 R N 2.208 122.653 120.500 -0.091 0.000 2.803 67 R HA 0.747 5.091 4.340 0.007 0.000 0.276 67 R C -1.294 174.831 176.300 -0.292 0.000 0.978 67 R CA -0.541 55.377 56.100 -0.302 0.000 0.939 67 R CB 2.197 32.082 30.300 -0.692 0.000 1.179 67 R HN 0.707 nan 8.270 nan 0.000 0.472 68 C N 2.593 121.673 119.300 -0.366 0.000 2.441 68 C HA 0.673 5.137 4.460 0.007 0.000 0.318 68 C C -1.087 173.727 174.990 -0.293 0.000 1.222 68 C CA -0.482 58.435 59.018 -0.167 0.000 1.474 68 C CB 0.546 28.225 27.740 -0.101 0.000 2.125 68 C HN 0.807 nan 8.230 nan 0.000 0.479 69 W N 3.805 125.203 121.300 0.162 0.000 2.736 69 W HA 0.395 5.060 4.660 0.008 0.000 0.335 69 W C -0.106 176.537 176.519 0.206 0.000 1.059 69 W CA -0.468 56.965 57.345 0.146 0.000 1.226 69 W CB 1.379 30.877 29.460 0.063 0.000 1.416 69 W HN 0.711 nan 8.180 nan 0.000 0.505 70 E N 1.529 121.953 120.200 0.374 0.000 2.289 70 E HA 0.306 4.660 4.350 0.007 0.000 0.278 70 E C -1.044 175.589 176.600 0.055 0.000 1.032 70 E CA -0.114 56.309 56.400 0.039 0.000 0.854 70 E CB 1.232 30.953 29.700 0.036 0.000 1.046 70 E HN 0.136 nan 8.360 nan 0.000 0.409 71 V N 5.560 125.459 119.914 -0.025 0.000 2.347 71 V HA 0.172 4.296 4.120 0.007 0.000 0.280 71 V C -0.104 176.013 176.094 0.038 0.000 1.021 71 V CA -0.640 61.709 62.300 0.083 0.000 0.847 71 V CB 1.275 33.249 31.823 0.252 0.000 0.990 71 V HN 0.743 nan 8.190 nan 0.000 0.444 72 Q N 2.186 122.027 119.800 0.068 0.000 2.227 72 Q HA 0.249 4.593 4.340 0.007 0.000 0.245 72 Q C 0.344 176.442 176.000 0.164 0.000 0.926 72 Q CA -0.777 55.070 55.803 0.074 0.000 0.895 72 Q CB 1.302 30.077 28.738 0.063 0.000 1.230 72 Q HN 0.612 nan 8.270 nan 0.000 0.450 73 D N 0.425 120.898 120.400 0.121 0.000 2.190 73 D HA -0.179 4.465 4.640 0.007 0.000 0.200 73 D C 1.793 178.238 176.300 0.241 0.000 0.992 73 D CA 1.902 55.978 54.000 0.126 0.000 0.854 73 D CB -0.162 40.669 40.800 0.051 0.000 0.936 73 D HN 0.573 nan 8.370 nan 0.000 0.462 74 S N -1.127 114.702 115.700 0.215 0.000 2.481 74 S HA 0.121 4.595 4.470 0.007 0.000 0.231 74 S C 1.834 176.607 174.600 0.289 0.000 0.996 74 S CA 1.051 59.387 58.200 0.227 0.000 0.942 74 S CB 0.179 63.452 63.200 0.122 0.000 0.768 74 S HN 0.380 nan 8.310 nan 0.000 0.520 75 G N 0.326 109.276 108.800 0.251 0.000 2.179 75 G HA2 -0.275 3.689 3.960 0.007 0.000 0.220 75 G HA3 -0.275 3.689 3.960 0.007 0.000 0.220 75 G C -0.113 174.694 174.900 -0.155 0.000 0.990 75 G CA 0.091 45.031 45.100 -0.266 0.000 0.646 75 G HN 0.748 nan 8.290 nan 0.000 0.517 76 Q N 1.571 121.363 119.800 -0.013 0.000 2.337 76 Q HA 0.516 4.860 4.340 0.007 0.000 0.270 76 Q C 0.339 176.348 176.000 0.015 0.000 1.002 76 Q CA 0.779 56.582 55.803 0.001 0.000 0.888 76 Q CB 0.431 29.190 28.738 0.035 0.000 1.222 76 Q HN 0.545 nan 8.270 nan 0.000 0.400 77 T N 1.682 116.248 114.554 0.021 0.000 2.824 77 T HA 0.640 4.994 4.350 0.007 0.000 0.282 77 T C -0.590 174.208 174.700 0.163 0.000 0.993 77 T CA -0.786 61.357 62.100 0.072 0.000 0.967 77 T CB 0.823 69.674 68.868 -0.029 0.000 0.960 77 T HN 0.409 nan 8.240 nan 0.000 0.441 78 I N 4.343 125.046 120.570 0.223 0.000 2.382 78 I HA 0.407 4.581 4.170 0.007 0.000 0.286 78 I C -2.483 173.796 176.117 0.270 0.000 1.002 78 I CA -2.511 58.917 61.300 0.213 0.000 1.135 78 I CB 1.889 39.975 38.000 0.143 0.000 1.288 78 I HN 0.419 nan 8.210 nan 0.000 0.448 79 P HA 0.076 nan 4.420 nan 0.000 0.265 79 P C -0.011 177.274 177.300 -0.025 0.000 1.193 79 P CA -0.010 63.068 63.100 -0.036 0.000 0.765 79 P CB 0.792 32.468 31.700 -0.039 0.000 0.823 80 K N 1.584 121.936 120.400 -0.080 0.000 2.380 80 K HA 0.512 4.836 4.320 0.007 0.000 0.200 80 K C 0.526 177.114 176.600 -0.020 0.000 1.201 80 K CA 0.427 56.717 56.287 0.004 0.000 0.916 80 K CB 0.536 33.086 32.500 0.083 0.000 1.187 80 K HN 0.517 nan 8.250 nan 0.000 0.498 81 A N 1.251 124.047 122.820 -0.040 0.000 2.567 81 A HA 0.523 4.847 4.320 0.007 0.000 0.291 81 A C -1.820 175.822 177.584 0.097 0.000 1.048 81 A CA -0.767 51.315 52.037 0.075 0.000 0.661 81 A CB 1.118 20.247 19.000 0.215 0.000 1.288 81 A HN 0.097 nan 8.150 nan 0.000 0.424 82 Q N 0.464 120.270 119.800 0.011 0.000 2.435 82 Q HA 0.779 5.123 4.340 0.007 0.000 0.282 82 Q C -1.650 174.009 176.000 -0.568 0.000 1.020 82 Q CA -1.093 54.563 55.803 -0.244 0.000 0.820 82 Q CB 1.854 30.458 28.738 -0.224 0.000 1.436 82 Q HN 0.585 nan 8.270 nan 0.000 0.395 83 Q N 1.066 120.361 119.800 -0.843 0.000 2.495 83 Q HA 0.601 4.945 4.340 0.007 0.000 0.287 83 Q C -1.062 174.618 176.000 -0.533 0.000 1.078 83 Q CA -0.858 54.435 55.803 -0.850 0.000 0.793 83 Q CB 2.565 30.465 28.738 -1.397 0.000 1.459 83 Q HN 0.679 nan 8.270 nan 0.000 0.422 84 M N 1.033 120.367 119.600 -0.443 0.000 2.395 84 M HA 0.417 4.901 4.480 0.007 0.000 0.307 84 M C -0.390 175.708 176.300 -0.336 0.000 1.091 84 M CA -0.431 54.689 55.300 -0.300 0.000 0.919 84 M CB 1.518 33.981 32.600 -0.228 0.000 1.662 84 M HN 0.521 nan 8.290 nan 0.000 0.440 85 H N 0.657 119.587 119.070 -0.233 0.000 2.585 85 H HA 0.433 4.993 4.556 0.007 0.000 0.338 85 H C 0.564 175.788 175.328 -0.173 0.000 1.295 85 H CA 0.285 56.209 56.048 -0.207 0.000 1.356 85 H CB 1.573 31.203 29.762 -0.220 0.000 1.736 85 H HN 0.685 nan 8.280 nan 0.000 0.629 86 T N -2.009 112.545 114.554 -0.001 0.000 3.092 86 T HA 0.351 4.705 4.350 0.007 0.000 0.258 86 T C 0.658 175.320 174.700 -0.064 0.000 1.031 86 T CA -0.016 62.056 62.100 -0.048 0.000 0.925 86 T CB 0.056 68.893 68.868 -0.053 0.000 1.036 86 T HN 0.614 nan 8.240 nan 0.000 0.544 87 G N 1.107 109.850 108.800 -0.095 0.000 2.684 87 G HA2 0.614 4.578 3.960 0.007 0.000 0.290 87 G HA3 0.614 4.578 3.960 0.007 0.000 0.290 87 G C -3.385 171.334 174.900 -0.301 0.000 1.425 87 G CA -1.800 43.193 45.100 -0.179 0.000 0.822 87 G HN -0.136 nan 8.290 nan 0.000 0.482 88 P HA 0.140 nan 4.420 nan 0.000 0.263 88 P C -0.019 176.847 177.300 -0.724 0.000 1.175 88 P CA -0.099 62.557 63.100 -0.739 0.000 0.761 88 P CB 0.745 31.559 31.700 -1.477 0.000 0.794 89 V N 5.612 125.169 119.914 -0.594 0.000 2.385 89 V HA 0.086 4.210 4.120 0.007 0.000 0.269 89 V C 1.536 177.359 176.094 -0.451 0.000 1.043 89 V CA 0.233 62.240 62.300 -0.489 0.000 0.906 89 V CB 0.538 32.177 31.823 -0.306 0.000 0.995 89 V HN 0.519 nan 8.190 nan 0.000 0.467 90 L N 2.304 123.271 121.223 -0.427 0.000 2.408 90 L HA 0.392 4.736 4.340 0.007 0.000 0.215 90 L C 0.409 177.176 176.870 -0.172 0.000 1.081 90 L CA 0.657 55.314 54.840 -0.305 0.000 0.840 90 L CB 0.262 42.100 42.059 -0.369 0.000 1.002 90 L HN 0.629 nan 8.230 nan 0.000 0.468 91 D N -0.868 119.425 120.400 -0.179 0.000 2.654 91 D HA 0.481 5.125 4.640 0.007 0.000 0.231 91 D C -1.372 174.872 176.300 -0.094 0.000 1.239 91 D CA -0.180 53.754 54.000 -0.109 0.000 0.790 91 D CB 2.717 43.444 40.800 -0.122 0.000 1.480 91 D HN -0.180 nan 8.370 nan 0.000 0.442 92 V N -0.729 119.160 119.914 -0.041 0.000 3.049 92 V HA 0.926 5.049 4.120 0.007 0.000 0.309 92 V C -0.245 175.870 176.094 0.034 0.000 1.148 92 V CA -0.811 61.483 62.300 -0.011 0.000 0.990 92 V CB 1.011 32.829 31.823 -0.008 0.000 1.039 92 V HN 1.092 nan 8.190 nan 0.000 0.430 93 C N 0.537 119.876 119.300 0.066 0.000 3.320 93 C HA 0.936 5.400 4.460 0.007 0.000 0.335 93 C C -1.733 173.349 174.990 0.153 0.000 1.430 93 C CA -0.575 58.562 59.018 0.199 0.000 1.271 93 C CB 0.903 28.779 27.740 0.227 0.000 1.609 93 C HN 1.095 nan 8.230 nan 0.000 0.457 94 W N 1.546 122.951 121.300 0.174 0.000 2.639 94 W HA 0.666 5.329 4.660 0.006 0.000 0.347 94 W C 0.585 177.144 176.519 0.067 0.000 1.067 94 W CA 0.050 57.426 57.345 0.051 0.000 1.218 94 W CB 1.676 31.151 29.460 0.026 0.000 1.393 94 W HN 0.985 nan 8.180 nan 0.000 0.557 95 S N 0.224 115.947 115.700 0.037 0.000 2.603 95 S HA 0.002 4.476 4.470 0.007 0.000 0.268 95 S C 0.977 175.544 174.600 -0.055 0.000 1.317 95 S CA -0.028 57.929 58.200 -0.405 0.000 1.012 95 S CB 0.962 63.762 63.200 -0.666 0.000 0.926 95 S HN 0.658 nan 8.310 nan 0.000 0.539 96 D N 0.815 121.244 120.400 0.047 0.000 2.263 96 D HA -0.203 4.441 4.640 0.007 0.000 0.208 96 D C 0.798 177.146 176.300 0.080 0.000 0.971 96 D CA 1.317 55.433 54.000 0.194 0.000 0.867 96 D CB -0.437 40.556 40.800 0.321 0.000 0.929 96 D HN 0.765 nan 8.370 nan 0.000 0.492 97 D N -0.181 120.237 120.400 0.030 0.000 2.340 97 D HA 0.067 4.711 4.640 0.007 0.000 0.220 97 D C 1.758 178.043 176.300 -0.025 0.000 1.039 97 D CA 0.838 54.837 54.000 -0.001 0.000 0.866 97 D CB -0.263 40.535 40.800 -0.003 0.000 0.913 97 D HN 0.372 nan 8.370 nan 0.000 0.523 98 G N 0.257 109.060 108.800 0.006 0.000 2.162 98 G HA2 -0.371 3.593 3.960 0.007 0.000 0.260 98 G HA3 -0.371 3.593 3.960 0.007 0.000 0.260 98 G C 1.168 176.110 174.900 0.069 0.000 0.976 98 G CA 1.009 46.147 45.100 0.063 0.000 0.655 98 G HN 0.669 nan 8.290 nan 0.000 0.533 99 S N -1.209 114.454 115.700 -0.060 0.000 2.446 99 S HA 0.318 4.792 4.470 0.007 0.000 0.225 99 S C 0.916 175.345 174.600 -0.285 0.000 1.016 99 S CA 0.956 59.065 58.200 -0.152 0.000 0.943 99 S CB 0.447 63.559 63.200 -0.147 0.000 0.786 99 S HN 0.384 nan 8.310 nan 0.000 0.508 100 K N 1.225 121.402 120.400 -0.371 0.000 2.316 100 K HA 0.663 4.987 4.320 0.007 0.000 0.251 100 K C -1.426 174.671 176.600 -0.838 0.000 0.934 100 K CA -0.644 55.239 56.287 -0.674 0.000 0.802 100 K CB 2.296 34.251 32.500 -0.909 0.000 1.171 100 K HN 0.033 nan 8.250 nan 0.000 0.426 101 V N 3.497 122.828 119.914 -0.972 0.000 2.459 101 V HA 0.473 4.597 4.120 0.007 0.000 0.295 101 V C -0.772 174.926 176.094 -0.661 0.000 1.029 101 V CA -0.771 60.976 62.300 -0.922 0.000 0.874 101 V CB 0.810 32.025 31.823 -1.013 0.000 0.985 101 V HN 0.525 nan 8.190 nan 0.000 0.438 102 F N 2.483 122.320 119.950 -0.188 0.000 2.450 102 F HA 0.708 5.239 4.527 0.006 0.000 0.332 102 F C 0.585 176.347 175.800 -0.063 0.000 1.093 102 F CA -0.511 57.442 58.000 -0.078 0.000 1.003 102 F CB 2.253 41.237 39.000 -0.027 0.000 1.151 102 F HN 0.511 nan 8.300 nan 0.000 0.474 103 T N 0.007 114.655 114.554 0.156 0.000 2.893 103 T HA 0.871 5.224 4.350 0.007 0.000 0.293 103 T C -1.052 173.637 174.700 -0.019 0.000 1.027 103 T CA -0.894 61.247 62.100 0.068 0.000 0.988 103 T CB 1.739 70.698 68.868 0.152 0.000 1.043 103 T HN 0.867 nan 8.240 nan 0.000 0.461 104 A N 1.762 124.461 122.820 -0.201 0.000 2.356 104 A HA 0.868 5.192 4.320 0.007 0.000 0.310 104 A C -0.138 177.138 177.584 -0.514 0.000 1.075 104 A CA -0.789 51.067 52.037 -0.301 0.000 0.746 104 A CB 1.755 20.618 19.000 -0.228 0.000 1.221 104 A HN 1.141 nan 8.150 nan 0.000 0.443 105 S N 0.549 115.889 115.700 -0.600 0.000 2.599 105 S HA 0.381 4.855 4.470 0.007 0.000 0.287 105 S C 0.767 175.062 174.600 -0.509 0.000 1.105 105 S CA -0.268 57.522 58.200 -0.683 0.000 0.899 105 S CB 1.147 63.733 63.200 -1.023 0.000 1.100 105 S HN 0.893 nan 8.310 nan 0.000 0.482 106 C N 2.026 121.017 119.300 -0.515 0.000 2.422 106 C HA -0.020 4.444 4.460 0.007 0.000 0.286 106 C C 1.864 176.704 174.990 -0.251 0.000 1.412 106 C CA 1.116 59.887 59.018 -0.411 0.000 1.786 106 C CB -1.652 25.844 27.740 -0.406 0.000 1.835 106 C HN 0.968 nan 8.230 nan 0.000 0.533 107 D N 0.235 120.501 120.400 -0.223 0.000 2.378 107 D HA -0.093 4.551 4.640 0.007 0.000 0.227 107 D C 0.869 177.115 176.300 -0.089 0.000 1.012 107 D CA 0.476 54.406 54.000 -0.116 0.000 0.905 107 D CB -0.596 40.170 40.800 -0.057 0.000 0.895 107 D HN 0.535 nan 8.370 nan 0.000 0.532 108 K N -1.828 118.496 120.400 -0.127 0.000 3.470 108 K HA -0.150 4.173 4.320 0.007 0.000 0.305 108 K C 0.076 176.652 176.600 -0.040 0.000 1.363 108 K CA 1.206 57.451 56.287 -0.069 0.000 0.927 108 K CB -2.579 29.914 32.500 -0.011 0.000 1.355 108 K HN 0.558 nan 8.250 nan 0.000 0.466 109 T N -2.499 112.010 114.554 -0.076 0.000 2.926 109 T HA 0.842 5.196 4.350 0.007 0.000 0.289 109 T C -0.674 173.983 174.700 -0.072 0.000 1.054 109 T CA -0.334 61.724 62.100 -0.069 0.000 1.015 109 T CB 2.532 71.374 68.868 -0.043 0.000 1.167 109 T HN 0.338 nan 8.240 nan 0.000 0.526 110 A N 1.146 123.904 122.820 -0.104 0.000 2.401 110 A HA 0.815 5.139 4.320 0.007 0.000 0.310 110 A C -0.630 176.940 177.584 -0.022 0.000 1.075 110 A CA -0.984 51.023 52.037 -0.050 0.000 0.746 110 A CB 1.342 20.265 19.000 -0.129 0.000 1.277 110 A HN 0.865 nan 8.150 nan 0.000 0.425 111 K N 0.716 121.160 120.400 0.074 0.000 2.267 111 K HA 0.607 4.931 4.320 0.007 0.000 0.246 111 K C -0.835 175.818 176.600 0.089 0.000 0.954 111 K CA -0.446 55.840 56.287 -0.003 0.000 0.824 111 K CB 2.313 34.720 32.500 -0.154 0.000 1.167 111 K HN 0.768 nan 8.250 nan 0.000 0.431 112 M N 2.746 122.373 119.600 0.046 0.000 2.149 112 M HA 0.299 4.783 4.480 0.007 0.000 0.342 112 M C -1.836 174.409 176.300 -0.091 0.000 1.068 112 M CA -0.625 54.640 55.300 -0.059 0.000 0.991 112 M CB 0.791 33.421 32.600 0.050 0.000 1.596 112 M HN 0.685 nan 8.290 nan 0.000 0.439 113 W N 6.343 127.387 121.300 -0.426 0.000 2.318 113 W HA 0.380 5.044 4.660 0.006 0.000 0.315 113 W C -1.390 174.892 176.519 -0.396 0.000 1.033 113 W CA -1.058 56.068 57.345 -0.366 0.000 1.275 113 W CB 0.814 30.056 29.460 -0.363 0.000 1.250 113 W HN 0.666 nan 8.180 nan 0.000 0.421 114 D N 5.009 125.352 120.400 -0.095 0.000 2.339 114 D HA 0.098 4.742 4.640 0.007 0.000 0.241 114 D C 1.194 177.300 176.300 -0.324 0.000 1.183 114 D CA 0.062 53.914 54.000 -0.247 0.000 0.859 114 D CB 0.944 41.660 40.800 -0.140 0.000 1.067 114 D HN 0.490 nan 8.370 nan 0.000 0.484 115 L N 2.778 123.664 121.223 -0.563 0.000 2.046 115 L HA -0.149 4.195 4.340 0.007 0.000 0.208 115 L C 2.506 179.194 176.870 -0.302 0.000 1.077 115 L CA 1.147 55.621 54.840 -0.611 0.000 0.747 115 L CB -0.517 41.114 42.059 -0.713 0.000 0.896 115 L HN 0.528 nan 8.230 nan 0.000 0.432 116 S N -0.914 114.646 115.700 -0.233 0.000 2.382 116 S HA -0.168 4.306 4.470 0.007 0.000 0.228 116 S C 1.960 176.503 174.600 -0.096 0.000 1.027 116 S CA 1.233 59.343 58.200 -0.151 0.000 0.991 116 S CB -0.500 62.623 63.200 -0.128 0.000 0.823 116 S HN 0.516 nan 8.310 nan 0.000 0.469 117 S N 0.857 116.508 115.700 -0.082 0.000 2.556 117 S HA 0.185 4.659 4.470 0.007 0.000 0.216 117 S C 0.723 175.317 174.600 -0.009 0.000 0.970 117 S CA 0.313 58.486 58.200 -0.044 0.000 0.912 117 S CB -0.764 62.410 63.200 -0.042 0.000 0.790 117 S HN 0.453 nan 8.310 nan 0.000 0.504 118 N N 1.574 120.285 118.700 0.019 0.000 2.710 118 N HA -0.191 4.553 4.740 0.007 0.000 0.249 118 N C -0.885 174.707 175.510 0.137 0.000 1.059 118 N CA 0.803 53.951 53.050 0.163 0.000 0.720 118 N CB -1.556 37.003 38.487 0.120 0.000 0.983 118 N HN 0.789 nan 8.380 nan 0.000 0.544 119 Q N -0.348 119.513 119.800 0.101 0.000 2.282 119 Q HA 0.725 5.069 4.340 0.007 0.000 0.260 119 Q C -0.509 175.519 176.000 0.047 0.000 0.964 119 Q CA -0.417 55.400 55.803 0.022 0.000 0.880 119 Q CB 1.782 30.510 28.738 -0.016 0.000 1.286 119 Q HN 0.382 nan 8.270 nan 0.000 0.445 120 A N 2.971 125.739 122.820 -0.087 0.000 2.355 120 A HA 0.816 5.140 4.320 0.007 0.000 0.317 120 A C -0.710 176.791 177.584 -0.139 0.000 1.094 120 A CA -0.699 51.259 52.037 -0.131 0.000 0.764 120 A CB 0.693 19.497 19.000 -0.327 0.000 1.230 120 A HN 0.778 nan 8.150 nan 0.000 0.448 121 I N -0.893 119.614 120.570 -0.106 0.000 2.689 121 I HA 0.580 4.754 4.170 0.007 0.000 0.299 121 I C -0.260 175.796 176.117 -0.102 0.000 1.059 121 I CA -0.875 60.365 61.300 -0.099 0.000 1.055 121 I CB 1.958 39.923 38.000 -0.059 0.000 1.243 121 I HN 0.743 nan 8.210 nan 0.000 0.425 122 Q N 3.502 123.232 119.800 -0.116 0.000 2.311 122 Q HA 0.253 4.597 4.340 0.007 0.000 0.272 122 Q C 0.072 175.996 176.000 -0.127 0.000 1.012 122 Q CA 0.271 55.996 55.803 -0.129 0.000 0.891 122 Q CB 0.961 29.618 28.738 -0.135 0.000 1.201 122 Q HN 0.834 nan 8.270 nan 0.000 0.391 123 I N 0.436 120.893 120.570 -0.188 0.000 4.439 123 I HA 0.604 4.778 4.170 0.007 0.000 0.331 123 I C -0.179 175.531 176.117 -0.679 0.000 1.345 123 I CA -0.367 60.796 61.300 -0.229 0.000 1.193 123 I CB 1.106 39.074 38.000 -0.054 0.000 1.221 123 I HN 0.388 nan 8.210 nan 0.000 0.429 124 A N 0.821 123.114 122.820 -0.878 0.000 2.574 124 A HA 0.850 5.173 4.320 0.007 0.000 0.297 124 A C -1.420 175.697 177.584 -0.778 0.000 1.062 124 A CA -0.400 50.639 52.037 -1.663 0.000 0.686 124 A CB 1.664 19.702 19.000 -1.602 0.000 1.285 124 A HN 0.236 nan 8.150 nan 0.000 0.403 125 Q N 1.072 120.503 119.800 -0.614 0.000 2.331 125 Q HA 0.612 4.956 4.340 0.007 0.000 0.272 125 Q C -1.561 174.389 176.000 -0.083 0.000 1.062 125 Q CA -0.391 55.311 55.803 -0.169 0.000 0.806 125 Q CB 1.403 30.093 28.738 -0.080 0.000 1.312 125 Q HN 0.871 nan 8.270 nan 0.000 0.431 126 H N 1.566 120.660 119.070 0.040 0.000 2.864 126 H HA 0.333 4.894 4.556 0.007 0.000 0.354 126 H C -0.604 174.749 175.328 0.041 0.000 1.208 126 H CA -0.621 55.470 56.048 0.070 0.000 1.191 126 H CB 2.069 31.853 29.762 0.036 0.000 1.889 126 H HN 0.746 nan 8.280 nan 0.000 0.574 127 D N 0.043 120.564 120.400 0.201 0.000 2.349 127 D HA 0.321 4.965 4.640 0.007 0.000 0.214 127 D C 0.144 176.515 176.300 0.118 0.000 1.063 127 D CA 0.295 54.370 54.000 0.124 0.000 0.847 127 D CB 0.843 41.706 40.800 0.106 0.000 0.933 127 D HN 0.476 nan 8.370 nan 0.000 0.513 128 A N 0.452 123.349 122.820 0.128 0.000 2.588 128 A HA 0.572 4.896 4.320 0.007 0.000 0.290 128 A C -2.781 174.792 177.584 -0.018 0.000 1.136 128 A CA -1.315 50.784 52.037 0.103 0.000 0.681 128 A CB 0.751 19.866 19.000 0.193 0.000 1.282 128 A HN -0.255 nan 8.150 nan 0.000 0.421 129 P HA 0.164 nan 4.420 nan 0.000 0.263 129 P C -0.570 176.371 177.300 -0.598 0.000 1.175 129 P CA 0.283 63.120 63.100 -0.439 0.000 0.761 129 P CB 0.284 31.516 31.700 -0.780 0.000 0.794 130 V N 4.586 124.186 119.914 -0.523 0.000 2.408 130 V HA 0.109 4.232 4.120 0.007 0.000 0.267 130 V C 1.423 177.192 176.094 -0.542 0.000 1.047 130 V CA 0.279 62.278 62.300 -0.502 0.000 0.937 130 V CB 0.933 32.566 31.823 -0.315 0.000 0.999 130 V HN 0.495 nan 8.190 nan 0.000 0.472 131 K N 3.663 123.753 120.400 -0.517 0.000 2.242 131 K HA 0.083 4.407 4.320 0.007 0.000 0.200 131 K C 0.834 177.326 176.600 -0.180 0.000 1.050 131 K CA 1.007 57.061 56.287 -0.388 0.000 0.981 131 K CB 0.318 32.661 32.500 -0.263 0.000 0.795 131 K HN 0.862 nan 8.250 nan 0.000 0.477 132 T N -2.115 112.357 114.554 -0.137 0.000 2.903 132 T HA 0.629 4.983 4.350 0.007 0.000 0.299 132 T C -0.818 173.825 174.700 -0.094 0.000 1.093 132 T CA -0.810 61.257 62.100 -0.055 0.000 1.002 132 T CB 1.447 70.384 68.868 0.115 0.000 1.127 132 T HN 0.056 nan 8.240 nan 0.000 0.488 133 I N 1.372 121.814 120.570 -0.214 0.000 2.644 133 I HA 0.622 4.795 4.170 0.007 0.000 0.291 133 I C -1.838 174.025 176.117 -0.423 0.000 1.180 133 I CA -0.612 60.583 61.300 -0.174 0.000 1.040 133 I CB 1.774 39.717 38.000 -0.095 0.000 1.255 133 I HN 0.966 nan 8.210 nan 0.000 0.422 134 H N 5.406 124.517 119.070 0.069 0.000 2.961 134 H HA 0.332 4.892 4.556 0.006 0.000 0.371 134 H C -1.744 173.684 175.328 0.168 0.000 1.190 134 H CA -0.474 55.659 56.048 0.142 0.000 1.138 134 H CB 2.055 31.887 29.762 0.117 0.000 1.816 134 H HN 0.581 nan 8.280 nan 0.000 0.551 135 W N 4.716 126.108 121.300 0.153 0.000 2.391 135 W HA 0.530 5.193 4.660 0.006 0.000 0.311 135 W C -1.518 175.086 176.519 0.142 0.000 1.087 135 W CA -0.736 56.656 57.345 0.077 0.000 1.209 135 W CB 0.702 30.260 29.460 0.163 0.000 1.273 135 W HN 0.480 nan 8.180 nan 0.000 0.482 136 I N 6.658 126.915 120.570 -0.523 0.000 2.330 136 I HA 0.198 4.372 4.170 0.007 0.000 0.289 136 I C 0.186 175.817 176.117 -0.811 0.000 1.001 136 I CA -0.477 60.575 61.300 -0.414 0.000 1.193 136 I CB 1.552 39.503 38.000 -0.083 0.000 1.345 136 I HN 0.208 nan 8.210 nan 0.000 0.461 137 K N 6.308 126.372 120.400 -0.560 0.000 2.414 137 K HA 0.677 5.001 4.320 0.007 0.000 0.251 137 K C -0.706 175.472 176.600 -0.703 0.000 1.037 137 K CA -0.326 55.654 56.287 -0.511 0.000 0.980 137 K CB 1.224 33.634 32.500 -0.151 0.000 1.280 137 K HN 0.750 nan 8.250 nan 0.000 0.451 138 A N 4.190 126.429 122.820 -0.969 0.000 2.269 138 A HA 0.503 4.827 4.320 0.007 0.000 0.319 138 A C -1.689 175.467 177.584 -0.715 0.000 1.110 138 A CA -1.362 49.910 52.037 -1.276 0.000 0.847 138 A CB 0.336 18.462 19.000 -1.457 0.000 1.161 138 A HN 0.541 nan 8.150 nan 0.000 0.497 139 P HA -0.154 nan 4.420 nan 0.000 0.218 139 P C 0.616 177.818 177.300 -0.163 0.000 1.149 139 P CA 1.612 64.564 63.100 -0.247 0.000 0.817 139 P CB 0.012 31.631 31.700 -0.135 0.000 0.785 140 N N -1.224 117.387 118.700 -0.148 0.000 2.282 140 N HA -0.036 4.708 4.740 0.007 0.000 0.185 140 N C 0.432 175.984 175.510 0.069 0.000 1.099 140 N CA -0.068 52.977 53.050 -0.008 0.000 0.878 140 N CB -0.001 38.531 38.487 0.075 0.000 0.993 140 N HN 0.292 nan 8.380 nan 0.000 0.481 141 Y N -2.045 118.194 120.300 -0.102 0.000 2.638 141 Y HA 0.750 5.304 4.550 0.006 0.000 0.335 141 Y C -1.316 174.483 175.900 -0.169 0.000 1.155 141 Y CA -1.249 56.789 58.100 -0.103 0.000 1.046 141 Y CB 1.040 39.444 38.460 -0.094 0.000 1.303 141 Y HN -0.182 nan 8.280 nan 0.000 0.460 142 S N 1.286 116.994 115.700 0.013 0.000 2.571 142 S HA 0.783 5.257 4.470 0.007 0.000 0.284 142 S C -1.114 173.348 174.600 -0.230 0.000 1.128 142 S CA -0.393 57.636 58.200 -0.285 0.000 0.970 142 S CB 0.987 64.100 63.200 -0.145 0.000 1.039 142 S HN 1.302 nan 8.310 nan 0.000 0.485 143 C N 0.576 119.561 119.300 -0.525 0.000 3.318 143 C HA 0.878 5.342 4.460 0.007 0.000 0.322 143 C C -1.010 173.805 174.990 -0.292 0.000 1.398 143 C CA -0.744 58.150 59.018 -0.206 0.000 1.339 143 C CB 0.123 27.925 27.740 0.105 0.000 1.668 143 C HN 0.549 nan 8.230 nan 0.000 0.462 144 V N 2.152 122.104 119.914 0.063 0.000 2.481 144 V HA 0.524 4.648 4.120 0.007 0.000 0.286 144 V C 0.143 176.304 176.094 0.111 0.000 1.042 144 V CA -0.156 62.181 62.300 0.063 0.000 0.928 144 V CB 1.541 33.334 31.823 -0.048 0.000 0.986 144 V HN 0.966 nan 8.190 nan 0.000 0.462 145 M N 4.449 124.054 119.600 0.010 0.000 2.205 145 M HA 0.512 4.996 4.480 0.007 0.000 0.344 145 M C -0.690 175.565 176.300 -0.075 0.000 1.085 145 M CA 0.021 55.174 55.300 -0.245 0.000 1.001 145 M CB 1.357 33.774 32.600 -0.306 0.000 1.626 145 M HN 0.719 nan 8.290 nan 0.000 0.442 146 T N 3.271 117.799 114.554 -0.044 0.000 2.856 146 T HA 0.749 5.103 4.350 0.007 0.000 0.283 146 T C -0.226 174.461 174.700 -0.022 0.000 1.008 146 T CA -0.717 61.431 62.100 0.080 0.000 0.997 146 T CB 1.704 70.792 68.868 0.366 0.000 0.992 146 T HN 0.817 nan 8.240 nan 0.000 0.454 147 G N 0.581 109.319 108.800 -0.103 0.000 2.513 147 G HA2 0.606 4.569 3.960 0.007 0.000 0.317 147 G HA3 0.606 4.569 3.960 0.007 0.000 0.317 147 G C -0.981 173.749 174.900 -0.283 0.000 1.277 147 G CA -0.528 44.490 45.100 -0.137 0.000 0.955 147 G HN 0.716 nan 8.290 nan 0.000 0.484 148 S N 0.386 115.904 115.700 -0.302 0.000 2.599 148 S HA 0.496 4.970 4.470 0.007 0.000 0.287 148 S C -0.058 174.557 174.600 0.026 0.000 1.105 148 S CA -0.738 57.244 58.200 -0.363 0.000 0.899 148 S CB 0.878 63.630 63.200 -0.747 0.000 1.100 148 S HN 0.517 nan 8.310 nan 0.000 0.482 149 W N 1.872 123.139 121.300 -0.054 0.000 2.848 149 W HA 0.085 4.748 4.660 0.006 0.000 0.241 149 W C 1.280 177.812 176.519 0.021 0.000 1.289 149 W CA 0.535 57.893 57.345 0.021 0.000 1.396 149 W CB -1.013 28.473 29.460 0.043 0.000 1.138 149 W HN 0.844 nan 8.180 nan 0.000 0.677 150 D N -0.116 120.406 120.400 0.204 0.000 2.336 150 D HA -0.099 4.545 4.640 0.007 0.000 0.229 150 D C 0.619 177.005 176.300 0.142 0.000 1.061 150 D CA 0.305 54.407 54.000 0.171 0.000 0.875 150 D CB -0.488 40.427 40.800 0.192 0.000 0.904 150 D HN 0.104 nan 8.370 nan 0.000 0.525 151 K N -0.961 119.519 120.400 0.132 0.000 3.291 151 K HA -0.141 4.183 4.320 0.007 0.000 0.290 151 K C -0.294 176.365 176.600 0.098 0.000 1.235 151 K CA 1.117 57.463 56.287 0.098 0.000 0.848 151 K CB -2.663 29.880 32.500 0.073 0.000 1.295 151 K HN 0.587 nan 8.250 nan 0.000 0.497 152 T N -2.004 112.622 114.554 0.120 0.000 2.916 152 T HA 0.716 5.070 4.350 0.007 0.000 0.292 152 T C -0.768 174.004 174.700 0.120 0.000 1.055 152 T CA -1.161 61.020 62.100 0.135 0.000 1.009 152 T CB 2.296 71.273 68.868 0.183 0.000 1.118 152 T HN 0.077 nan 8.240 nan 0.000 0.497 153 L N 1.355 122.623 121.223 0.074 0.000 2.333 153 L HA 0.654 4.998 4.340 0.007 0.000 0.280 153 L C -0.580 176.240 176.870 -0.084 0.000 1.004 153 L CA -0.356 54.456 54.840 -0.047 0.000 0.820 153 L CB 1.403 43.392 42.059 -0.118 0.000 1.247 153 L HN 0.767 nan 8.230 nan 0.000 0.416 154 K N 4.192 124.472 120.400 -0.199 0.000 2.328 154 K HA 0.644 4.968 4.320 0.007 0.000 0.246 154 K C -1.581 174.547 176.600 -0.786 0.000 0.955 154 K CA -0.510 55.551 56.287 -0.377 0.000 0.817 154 K CB 2.259 34.513 32.500 -0.410 0.000 1.208 154 K HN 0.260 nan 8.250 nan 0.000 0.432 155 F N 0.794 120.334 119.950 -0.683 0.000 2.529 155 F HA 0.449 4.980 4.527 0.007 0.000 0.320 155 F C -1.067 174.355 175.800 -0.629 0.000 1.118 155 F CA -0.635 57.088 58.000 -0.462 0.000 0.915 155 F CB 1.353 40.177 39.000 -0.293 0.000 1.161 155 F HN 0.396 nan 8.300 nan 0.000 0.445 156 W N 1.980 123.330 121.300 0.083 0.000 2.883 156 W HA 0.311 4.975 4.660 0.006 0.000 0.335 156 W C 0.198 176.765 176.519 0.080 0.000 1.083 156 W CA -0.867 56.510 57.345 0.054 0.000 1.233 156 W CB 1.273 30.747 29.460 0.023 0.000 1.412 156 W HN 0.500 nan 8.180 nan 0.000 0.490 157 D N -0.713 119.867 120.400 0.299 0.000 2.349 157 D HA -0.073 4.571 4.640 0.007 0.000 0.224 157 D C 1.432 177.906 176.300 0.290 0.000 1.029 157 D CA 1.093 55.239 54.000 0.244 0.000 0.879 157 D CB -0.514 40.383 40.800 0.162 0.000 0.906 157 D HN 0.539 nan 8.370 nan 0.000 0.528 158 T N -2.536 112.204 114.554 0.309 0.000 6.974 158 T HA -0.346 4.008 4.350 0.007 0.000 0.287 158 T C 1.209 176.018 174.700 0.182 0.000 2.146 158 T CA 1.673 63.930 62.100 0.261 0.000 3.451 158 T CB -2.080 66.990 68.868 0.337 0.000 1.630 158 T HN 0.577 nan 8.240 nan 0.000 1.173 159 R N 0.944 121.546 120.500 0.170 0.000 2.194 159 R HA 0.461 4.805 4.340 0.007 0.000 0.194 159 R C 1.359 177.723 176.300 0.106 0.000 0.985 159 R CA 0.506 56.677 56.100 0.119 0.000 1.104 159 R CB 0.082 30.446 30.300 0.106 0.000 1.092 159 R HN 0.628 nan 8.270 nan 0.000 0.555 160 S N 0.914 116.692 115.700 0.130 0.000 2.608 160 S HA 0.179 4.653 4.470 0.007 0.000 0.291 160 S C 0.843 175.548 174.600 0.175 0.000 1.146 160 S CA -0.307 57.966 58.200 0.120 0.000 1.043 160 S CB 1.984 65.243 63.200 0.098 0.000 1.037 160 S HN 0.285 nan 8.310 nan 0.000 0.520 161 S N 1.917 117.703 115.700 0.143 0.000 2.562 161 S HA 0.133 4.607 4.470 0.007 0.000 0.221 161 S C 0.206 174.975 174.600 0.281 0.000 0.975 161 S CA -0.374 57.936 58.200 0.183 0.000 0.918 161 S CB -0.649 62.605 63.200 0.089 0.000 0.772 161 S HN 0.692 nan 8.310 nan 0.000 0.531 162 N N 4.174 122.988 118.700 0.190 0.000 2.444 162 N HA 0.363 5.107 4.740 0.007 0.000 0.271 162 N C -2.833 172.697 175.510 0.034 0.000 1.069 162 N CA -1.570 51.545 53.050 0.109 0.000 0.965 162 N CB 0.904 39.413 38.487 0.036 0.000 1.092 162 N HN 0.283 nan 8.380 nan 0.000 0.476 163 P HA 0.028 nan 4.420 nan 0.000 0.268 163 P C 0.939 178.033 177.300 -0.343 0.000 1.205 163 P CA -0.064 62.612 63.100 -0.707 0.000 0.771 163 P CB 0.599 31.664 31.700 -1.058 0.000 0.858 164 M N 1.377 120.809 119.600 -0.280 0.000 2.557 164 M HA 0.173 4.657 4.480 0.007 0.000 0.259 164 M C 0.605 176.784 176.300 -0.202 0.000 1.086 164 M CA 1.497 56.690 55.300 -0.178 0.000 1.096 164 M CB -0.046 32.476 32.600 -0.131 0.000 1.424 164 M HN 0.294 nan 8.290 nan 0.000 0.488 165 M N 0.783 120.255 119.600 -0.214 0.000 2.523 165 M HA 0.446 4.930 4.480 0.007 0.000 0.287 165 M C -2.251 174.000 176.300 -0.082 0.000 1.160 165 M CA -0.552 54.651 55.300 -0.161 0.000 0.902 165 M CB 2.602 35.046 32.600 -0.260 0.000 1.752 165 M HN -0.151 nan 8.290 nan 0.000 0.504 166 V N 4.909 124.785 119.914 -0.064 0.000 2.443 166 V HA 0.537 4.661 4.120 0.007 0.000 0.293 166 V C -0.835 175.279 176.094 0.033 0.000 1.021 166 V CA -0.566 61.719 62.300 -0.025 0.000 0.848 166 V CB 1.754 33.536 31.823 -0.068 0.000 0.998 166 V HN 0.736 nan 8.190 nan 0.000 0.424 167 L N 3.621 124.904 121.223 0.099 0.000 2.317 167 L HA 0.596 4.940 4.340 0.007 0.000 0.281 167 L C -0.181 176.749 176.870 0.099 0.000 1.024 167 L CA -0.709 54.196 54.840 0.107 0.000 0.810 167 L CB 1.989 44.144 42.059 0.161 0.000 1.240 167 L HN 0.549 nan 8.230 nan 0.000 0.427 168 Q N 2.285 122.140 119.800 0.091 0.000 2.267 168 Q HA 0.508 4.852 4.340 0.007 0.000 0.255 168 Q C -1.059 175.003 176.000 0.102 0.000 0.923 168 Q CA 0.097 55.950 55.803 0.082 0.000 0.925 168 Q CB 1.295 30.068 28.738 0.059 0.000 1.195 168 Q HN 0.434 nan 8.270 nan 0.000 0.417 169 L N 5.772 127.050 121.223 0.092 0.000 2.344 169 L HA 0.458 4.801 4.340 0.007 0.000 0.272 169 L C -1.312 175.590 176.870 0.053 0.000 1.035 169 L CA -1.929 52.967 54.840 0.093 0.000 0.807 169 L CB 1.345 43.457 42.059 0.087 0.000 1.237 169 L HN 0.693 nan 8.230 nan 0.000 0.442 170 P HA -0.034 nan 4.420 nan 0.000 0.226 170 P C 0.097 177.385 177.300 -0.019 0.000 1.153 170 P CA 1.176 64.278 63.100 0.004 0.000 0.777 170 P CB 0.693 32.388 31.700 -0.008 0.000 0.794 171 E N -1.358 118.825 120.200 -0.028 0.000 2.402 171 E HA 0.270 4.624 4.350 0.007 0.000 0.270 171 E C -0.606 175.959 176.600 -0.057 0.000 1.131 171 E CA -0.897 55.462 56.400 -0.068 0.000 0.884 171 E CB 1.286 30.900 29.700 -0.144 0.000 1.564 171 E HN -0.160 nan 8.360 nan 0.000 0.456 172 R N 0.236 120.681 120.500 -0.092 0.000 2.538 172 R HA 0.078 4.422 4.340 0.007 0.000 0.282 172 R C 0.243 176.569 176.300 0.044 0.000 1.009 172 R CA 0.058 56.176 56.100 0.029 0.000 1.063 172 R CB 0.127 30.441 30.300 0.023 0.000 0.945 172 R HN 0.293 nan 8.270 nan 0.000 0.414 173 C N 5.412 124.860 119.300 0.247 0.000 2.657 173 C HA 0.059 4.523 4.460 0.007 0.000 0.404 173 C C 0.939 176.268 174.990 0.566 0.000 1.369 173 C CA -0.287 58.889 59.018 0.264 0.000 1.665 173 C CB -0.826 27.010 27.740 0.161 0.000 2.453 173 C HN 0.725 nan 8.230 nan 0.000 0.599 174 Y N 3.521 123.950 120.300 0.216 0.000 2.522 174 Y HA 0.256 4.810 4.550 0.007 0.000 0.277 174 Y C 1.425 177.440 175.900 0.192 0.000 1.104 174 Y CA 0.064 58.305 58.100 0.236 0.000 1.260 174 Y CB -0.476 38.091 38.460 0.177 0.000 1.151 174 Y HN 0.917 nan 8.280 nan 0.000 0.539 175 C N -1.715 117.770 119.300 0.308 0.000 3.292 175 C HA 0.939 5.403 4.460 0.007 0.000 0.338 175 C C -0.681 174.406 174.990 0.163 0.000 1.323 175 C CA -1.108 58.040 59.018 0.217 0.000 1.232 175 C CB 1.203 29.063 27.740 0.200 0.000 1.517 175 C HN 0.380 nan 8.230 nan 0.000 0.470 176 A N 0.801 123.723 122.820 0.170 0.000 2.612 176 A HA 0.899 5.223 4.320 0.007 0.000 0.293 176 A C -1.982 175.622 177.584 0.034 0.000 1.075 176 A CA 0.037 52.123 52.037 0.081 0.000 0.680 176 A CB 1.812 20.859 19.000 0.078 0.000 1.279 176 A HN 1.199 nan 8.150 nan 0.000 0.411 177 D N -0.807 119.490 120.400 -0.171 0.000 2.602 177 D HA 0.652 5.296 4.640 0.007 0.000 0.236 177 D C -1.721 174.382 176.300 -0.329 0.000 1.209 177 D CA -0.044 53.816 54.000 -0.235 0.000 0.831 177 D CB 2.320 43.150 40.800 0.050 0.000 1.478 177 D HN 0.524 nan 8.370 nan 0.000 0.438 178 V N 2.915 122.670 119.914 -0.265 0.000 2.569 178 V HA 0.502 4.626 4.120 0.007 0.000 0.301 178 V C -0.465 175.655 176.094 0.043 0.000 1.044 178 V CA -0.564 61.673 62.300 -0.103 0.000 0.874 178 V CB 1.630 33.402 31.823 -0.084 0.000 1.002 178 V HN 0.488 nan 8.190 nan 0.000 0.424 179 I N 4.976 125.568 120.570 0.037 0.000 2.476 179 I HA 0.315 4.489 4.170 0.007 0.000 0.281 179 I C -0.590 175.559 176.117 0.054 0.000 1.040 179 I CA -0.749 60.594 61.300 0.072 0.000 1.094 179 I CB 1.493 39.522 38.000 0.047 0.000 1.219 179 I HN 0.645 nan 8.210 nan 0.000 0.450 180 Y N 9.728 130.019 120.300 -0.014 0.000 2.904 180 Y HA 0.022 4.576 4.550 0.006 0.000 0.336 180 Y C -1.317 174.556 175.900 -0.046 0.000 1.263 180 Y CA -0.437 57.638 58.100 -0.042 0.000 1.547 180 Y CB 0.758 39.172 38.460 -0.076 0.000 1.272 180 Y HN 0.405 nan 8.280 nan 0.000 0.596 181 P HA 0.083 nan 4.420 nan 0.000 0.249 181 P C -0.686 176.335 177.300 -0.466 0.000 1.583 181 P CA 0.325 62.730 63.100 -1.157 0.000 0.988 181 P CB -0.054 31.001 31.700 -1.076 0.000 1.530 182 M N 0.809 120.254 119.600 -0.258 0.000 2.383 182 M HA 0.673 5.157 4.480 0.007 0.000 0.325 182 M C -1.478 174.790 176.300 -0.053 0.000 1.092 182 M CA -0.675 54.532 55.300 -0.154 0.000 0.961 182 M CB 2.429 34.934 32.600 -0.159 0.000 1.672 182 M HN -0.102 nan 8.290 nan 0.000 0.438 183 A N 3.990 126.819 122.820 0.016 0.000 2.401 183 A HA 0.846 5.170 4.320 0.007 0.000 0.310 183 A C -1.640 175.991 177.584 0.077 0.000 1.075 183 A CA -0.638 51.419 52.037 0.034 0.000 0.746 183 A CB 1.879 20.918 19.000 0.065 0.000 1.277 183 A HN 0.631 nan 8.150 nan 0.000 0.425 184 V N 1.655 121.556 119.914 -0.021 0.000 2.638 184 V HA 0.597 4.721 4.120 0.007 0.000 0.306 184 V C -0.767 175.288 176.094 -0.064 0.000 1.052 184 V CA -0.456 61.781 62.300 -0.106 0.000 0.885 184 V CB 1.815 33.402 31.823 -0.394 0.000 0.999 184 V HN 0.740 nan 8.190 nan 0.000 0.424 185 V N 3.267 123.189 119.914 0.014 0.000 2.588 185 V HA 0.871 4.995 4.120 0.007 0.000 0.304 185 V C 0.052 176.162 176.094 0.026 0.000 1.042 185 V CA -0.553 61.783 62.300 0.060 0.000 0.877 185 V CB 1.951 33.877 31.823 0.173 0.000 0.996 185 V HN 1.010 nan 8.190 nan 0.000 0.425 186 A N 3.058 125.912 122.820 0.057 0.000 2.337 186 A HA 0.953 5.277 4.320 0.007 0.000 0.329 186 A C 0.063 177.724 177.584 0.129 0.000 1.146 186 A CA -0.203 51.909 52.037 0.125 0.000 0.800 186 A CB 1.570 20.665 19.000 0.158 0.000 1.220 186 A HN 1.005 nan 8.150 nan 0.000 0.472 187 T N -1.083 113.492 114.554 0.035 0.000 2.888 187 T HA 0.799 5.153 4.350 0.007 0.000 0.288 187 T C 0.395 174.790 174.700 -0.508 0.000 1.063 187 T CA -0.093 61.890 62.100 -0.196 0.000 1.010 187 T CB 1.091 69.879 68.868 -0.135 0.000 1.214 187 T HN 1.802 nan 8.240 nan 0.000 0.533 188 A N 0.028 122.276 122.820 -0.953 0.000 2.475 188 A HA 0.404 4.727 4.320 0.007 0.000 0.239 188 A C 0.678 178.038 177.584 -0.374 0.000 1.087 188 A CA 0.303 51.839 52.037 -0.836 0.000 0.779 188 A CB -1.162 17.419 19.000 -0.699 0.000 1.036 188 A HN 1.144 nan 8.150 nan 0.000 0.506 189 E N -0.547 119.498 120.200 -0.258 0.000 2.539 189 E HA -0.263 4.091 4.350 0.007 0.000 0.253 189 E C -0.032 176.428 176.600 -0.233 0.000 1.145 189 E CA 0.734 57.019 56.400 -0.191 0.000 0.738 189 E CB -1.374 28.244 29.700 -0.137 0.000 1.308 189 E HN 0.700 nan 8.360 nan 0.000 0.409 190 R N -3.337 116.932 120.500 -0.386 0.000 3.651 190 R HA -0.169 4.175 4.340 0.007 0.000 0.292 190 R C 0.621 176.776 176.300 -0.241 0.000 1.161 190 R CA 0.646 56.360 56.100 -0.644 0.000 0.787 190 R CB -2.207 27.817 30.300 -0.460 0.000 1.249 190 R HN 0.350 nan 8.270 nan 0.000 0.476 191 G N 0.547 109.263 108.800 -0.139 0.000 2.442 191 G HA2 0.410 4.374 3.960 0.007 0.000 0.249 191 G HA3 0.410 4.374 3.960 0.007 0.000 0.249 191 G C -0.577 174.377 174.900 0.090 0.000 1.263 191 G CA -0.326 44.762 45.100 -0.020 0.000 0.846 191 G HN 0.063 nan 8.290 nan 0.000 0.555 192 L N 2.518 123.777 121.223 0.059 0.000 2.580 192 L HA 0.591 4.935 4.340 0.007 0.000 0.266 192 L C -0.918 175.927 176.870 -0.042 0.000 0.955 192 L CA -0.502 54.350 54.840 0.019 0.000 0.886 192 L CB 1.470 43.552 42.059 0.039 0.000 1.263 192 L HN 0.499 nan 8.230 nan 0.000 0.406 193 I N 5.091 125.618 120.570 -0.072 0.000 2.619 193 I HA 0.566 4.740 4.170 0.007 0.000 0.292 193 I C -0.861 175.148 176.117 -0.180 0.000 1.100 193 I CA -1.066 60.148 61.300 -0.144 0.000 1.043 193 I CB 2.332 40.233 38.000 -0.165 0.000 1.239 193 I HN 0.153 nan 8.210 nan 0.000 0.420 194 V N 5.730 125.523 119.914 -0.202 0.000 2.483 194 V HA 0.442 4.566 4.120 0.007 0.000 0.295 194 V C -1.001 174.964 176.094 -0.216 0.000 1.035 194 V CA -0.564 61.690 62.300 -0.076 0.000 0.896 194 V CB 1.650 33.546 31.823 0.121 0.000 0.986 194 V HN 0.429 nan 8.190 nan 0.000 0.447 195 Y N 2.450 122.786 120.300 0.061 0.000 2.468 195 Y HA 0.615 5.169 4.550 0.006 0.000 0.342 195 Y C 0.204 176.099 175.900 -0.009 0.000 1.021 195 Y CA -0.960 57.183 58.100 0.072 0.000 1.079 195 Y CB 1.923 40.424 38.460 0.068 0.000 1.226 195 Y HN 0.714 nan 8.280 nan 0.000 0.460 196 Q N 1.264 121.151 119.800 0.145 0.000 2.226 196 Q HA 0.614 4.958 4.340 0.007 0.000 0.256 196 Q C -1.311 174.707 176.000 0.029 0.000 0.962 196 Q CA -0.410 55.381 55.803 -0.020 0.000 0.887 196 Q CB 1.471 30.181 28.738 -0.047 0.000 1.282 196 Q HN 0.818 nan 8.270 nan 0.000 0.449 197 L N 0.053 121.241 121.223 -0.059 0.000 2.966 197 L HA 0.324 4.668 4.340 0.007 0.000 0.262 197 L C -0.129 176.852 176.870 0.185 0.000 1.165 197 L CA -0.241 54.642 54.840 0.072 0.000 0.978 197 L CB 0.485 42.609 42.059 0.108 0.000 1.337 197 L HN 0.712 nan 8.230 nan 0.000 0.563 198 E N 1.736 121.954 120.200 0.029 0.000 2.384 198 E HA 0.019 4.373 4.350 0.007 0.000 0.266 198 E C 0.051 176.756 176.600 0.175 0.000 1.012 198 E CA -0.014 56.470 56.400 0.141 0.000 0.901 198 E CB 0.449 30.169 29.700 0.034 0.000 0.967 198 E HN 0.219 nan 8.360 nan 0.000 0.435 199 N N 1.197 120.038 118.700 0.235 0.000 2.568 199 N HA -0.281 4.463 4.740 0.007 0.000 0.218 199 N C 0.074 175.661 175.510 0.128 0.000 0.244 199 N CA 2.365 55.518 53.050 0.172 0.000 4.081 199 N CB -0.731 37.801 38.487 0.074 0.000 0.872 199 N HN 0.769 nan 8.380 nan 0.000 0.235 200 Q N 0.022 119.840 119.800 0.030 0.000 2.472 200 Q HA 0.624 4.968 4.340 0.007 0.000 0.281 200 Q C -3.393 172.522 176.000 -0.141 0.000 0.997 200 Q CA -1.568 54.123 55.803 -0.187 0.000 0.828 200 Q CB 2.782 31.360 28.738 -0.266 0.000 1.443 200 Q HN -0.081 nan 8.270 nan 0.000 0.390 201 P HA 0.066 nan 4.420 nan 0.000 0.264 201 P C -1.124 176.102 177.300 -0.125 0.000 1.193 201 P CA 0.435 63.389 63.100 -0.244 0.000 0.763 201 P CB 0.721 31.982 31.700 -0.733 0.000 0.810 202 S N 0.564 116.305 115.700 0.069 0.000 2.556 202 S HA 0.370 4.843 4.470 0.007 0.000 0.271 202 S C -0.853 173.908 174.600 0.269 0.000 1.135 202 S CA -1.086 57.194 58.200 0.132 0.000 0.858 202 S CB 1.279 64.515 63.200 0.060 0.000 1.114 202 S HN 0.414 nan 8.310 nan 0.000 0.468 203 E N 0.263 120.579 120.200 0.193 0.000 2.376 203 E HA 0.203 4.557 4.350 0.007 0.000 0.266 203 E C -0.454 176.132 176.600 -0.023 0.000 1.009 203 E CA -0.263 56.080 56.400 -0.094 0.000 0.902 203 E CB 0.386 30.009 29.700 -0.128 0.000 0.972 203 E HN 0.658 nan 8.360 nan 0.000 0.439 204 F N 4.849 124.666 119.950 -0.222 0.000 2.514 204 F HA 0.325 4.856 4.527 0.006 0.000 0.281 204 F C 0.403 176.137 175.800 -0.110 0.000 1.060 204 F CA 0.051 57.980 58.000 -0.119 0.000 1.397 204 F CB 0.703 39.655 39.000 -0.080 0.000 1.129 204 F HN 0.374 nan 8.300 nan 0.000 0.620 205 R N 0.911 121.348 120.500 -0.105 0.000 2.561 205 R HA 0.352 4.696 4.340 0.007 0.000 0.266 205 R C -1.437 174.805 176.300 -0.097 0.000 1.091 205 R CA -0.690 55.318 56.100 -0.153 0.000 0.927 205 R CB 1.432 31.696 30.300 -0.059 0.000 1.240 205 R HN 0.031 nan 8.270 nan 0.000 0.449 206 R N 4.818 125.260 120.500 -0.096 0.000 2.265 206 R HA 0.444 4.788 4.340 0.007 0.000 0.319 206 R C -0.304 175.985 176.300 -0.019 0.000 1.006 206 R CA -0.437 55.624 56.100 -0.064 0.000 0.880 206 R CB 1.059 31.323 30.300 -0.061 0.000 1.077 206 R HN 0.436 nan 8.270 nan 0.000 0.454 207 I N 1.919 122.490 120.570 0.001 0.000 2.404 207 I HA 0.136 4.310 4.170 0.007 0.000 0.293 207 I C 0.232 176.365 176.117 0.027 0.000 0.992 207 I CA -1.000 60.317 61.300 0.028 0.000 1.149 207 I CB 1.970 39.983 38.000 0.021 0.000 1.315 207 I HN 0.444 nan 8.210 nan 0.000 0.446 208 E N 4.756 124.980 120.200 0.041 0.000 2.351 208 E HA 0.027 4.381 4.350 0.007 0.000 0.266 208 E C -0.066 176.571 176.600 0.061 0.000 1.031 208 E CA 0.205 56.633 56.400 0.046 0.000 0.911 208 E CB 0.724 30.454 29.700 0.050 0.000 0.986 208 E HN 0.515 nan 8.360 nan 0.000 0.446 209 S N 5.566 121.318 115.700 0.087 0.000 2.546 209 S HA 0.074 4.548 4.470 0.007 0.000 0.290 209 S C -1.425 173.245 174.600 0.116 0.000 1.290 209 S CA -1.042 57.242 58.200 0.140 0.000 1.069 209 S CB 0.533 63.910 63.200 0.294 0.000 0.846 209 S HN 0.540 nan 8.310 nan 0.000 0.495 210 P HA 0.097 nan 4.420 nan 0.000 0.234 210 P C -0.317 177.046 177.300 0.106 0.000 1.167 210 P CA 0.590 63.755 63.100 0.109 0.000 0.763 210 P CB 0.032 31.806 31.700 0.123 0.000 0.835 211 L N -0.202 121.107 121.223 0.144 0.000 2.346 211 L HA 0.360 4.704 4.340 0.007 0.000 0.274 211 L C 1.361 178.334 176.870 0.171 0.000 1.007 211 L CA -0.788 54.151 54.840 0.166 0.000 0.818 211 L CB 2.335 44.504 42.059 0.185 0.000 1.284 211 L HN -0.361 nan 8.230 nan 0.000 0.424 212 K N 0.522 121.012 120.400 0.149 0.000 2.404 212 K HA 0.163 4.487 4.320 0.007 0.000 0.194 212 K C -0.368 176.141 176.600 -0.152 0.000 1.023 212 K CA 0.149 56.445 56.287 0.016 0.000 1.094 212 K CB 0.274 32.772 32.500 -0.005 0.000 0.841 212 K HN 0.517 nan 8.250 nan 0.000 0.523 213 H N -0.193 118.913 119.070 0.060 0.000 2.797 213 H HA 0.133 4.695 4.556 0.009 0.000 0.362 213 H C -0.595 174.772 175.328 0.065 0.000 1.183 213 H CA -0.767 55.309 56.048 0.047 0.000 1.197 213 H CB 1.073 30.864 29.762 0.049 0.000 1.835 213 H HN -0.110 nan 8.280 nan 0.000 0.567 214 Q N 1.446 121.352 119.800 0.177 0.000 2.308 214 Q HA -0.071 4.273 4.340 0.007 0.000 0.313 214 Q C -0.687 175.466 176.000 0.255 0.000 1.075 214 Q CA 0.380 56.265 55.803 0.137 0.000 0.995 214 Q CB 0.178 29.010 28.738 0.157 0.000 1.107 214 Q HN 0.647 nan 8.270 nan 0.000 0.380 215 H N 2.988 122.169 119.070 0.185 0.000 2.652 215 H HA 0.094 4.653 4.556 0.006 0.000 0.349 215 H C 0.616 176.073 175.328 0.215 0.000 1.099 215 H CA -0.382 55.770 56.048 0.174 0.000 1.417 215 H CB 1.242 31.091 29.762 0.144 0.000 1.457 215 H HN 0.642 nan 8.280 nan 0.000 0.568 216 R N 1.171 121.833 120.500 0.270 0.000 2.562 216 R HA 0.174 4.518 4.340 0.007 0.000 0.191 216 R C -0.686 175.712 176.300 0.163 0.000 0.835 216 R CA 0.642 56.853 56.100 0.185 0.000 1.036 216 R CB 0.769 31.144 30.300 0.124 0.000 1.437 216 R HN 0.693 nan 8.270 nan 0.000 0.654 217 C N -1.406 117.979 119.300 0.141 0.000 3.173 217 C HA 0.858 5.322 4.460 0.007 0.000 0.310 217 C C -0.911 174.157 174.990 0.131 0.000 1.306 217 C CA -1.210 57.893 59.018 0.142 0.000 1.426 217 C CB 1.439 29.263 27.740 0.141 0.000 1.800 217 C HN 0.049 nan 8.230 nan 0.000 0.470 218 V N 0.863 120.871 119.914 0.155 0.000 2.969 218 V HA 0.909 5.033 4.120 0.007 0.000 0.304 218 V C -0.801 175.435 176.094 0.237 0.000 1.192 218 V CA 0.485 62.883 62.300 0.162 0.000 0.962 218 V CB 2.032 33.873 31.823 0.030 0.000 1.045 218 V HN 2.111 nan 8.190 nan 0.000 0.428 219 A N 6.266 129.296 122.820 0.350 0.000 2.427 219 A HA 0.843 5.167 4.320 0.007 0.000 0.298 219 A C -1.054 176.816 177.584 0.476 0.000 1.036 219 A CA -0.564 51.737 52.037 0.440 0.000 0.701 219 A CB 1.360 20.710 19.000 0.584 0.000 1.250 219 A HN 0.838 nan 8.150 nan 0.000 0.412 220 I N 2.446 123.182 120.570 0.276 0.000 2.519 220 I HA 0.450 4.624 4.170 0.007 0.000 0.287 220 I C -0.143 175.922 176.117 -0.087 0.000 1.047 220 I CA -0.078 61.271 61.300 0.082 0.000 1.381 220 I CB 0.807 38.814 38.000 0.012 0.000 1.417 220 I HN 0.682 nan 8.210 nan 0.000 0.540 221 F N 3.680 123.402 119.950 -0.380 0.000 2.598 221 F HA 0.767 5.298 4.527 0.007 0.000 0.327 221 F C -0.789 174.829 175.800 -0.303 0.000 1.057 221 F CA -1.191 56.413 58.000 -0.661 0.000 0.957 221 F CB 0.936 39.119 39.000 -1.360 0.000 1.278 221 F HN 0.186 nan 8.300 nan 0.000 0.484 222 K N 0.705 121.120 120.400 0.025 0.000 2.221 222 K HA 0.333 4.657 4.320 0.007 0.000 0.243 222 K C -1.062 175.623 176.600 0.141 0.000 0.968 222 K CA -1.018 55.284 56.287 0.026 0.000 0.846 222 K CB 1.543 34.056 32.500 0.022 0.000 1.141 222 K HN 0.793 nan 8.250 nan 0.000 0.434 223 D N 0.282 120.743 120.400 0.101 0.000 2.478 223 D HA 0.019 4.663 4.640 0.007 0.000 0.274 223 D C 0.718 177.076 176.300 0.097 0.000 1.234 223 D CA -0.343 53.738 54.000 0.136 0.000 1.069 223 D CB 0.518 41.383 40.800 0.109 0.000 1.113 223 D HN 0.380 nan 8.370 nan 0.000 0.571 224 K N -1.421 119.031 120.400 0.086 0.000 2.209 224 K HA -0.166 4.158 4.320 0.007 0.000 0.204 224 K C 1.302 177.931 176.600 0.048 0.000 1.048 224 K CA 1.089 57.414 56.287 0.064 0.000 0.940 224 K CB 0.050 32.582 32.500 0.053 0.000 0.729 224 K HN 0.258 nan 8.250 nan 0.000 0.451 225 Q N 0.035 119.861 119.800 0.043 0.000 2.365 225 Q HA 0.052 4.396 4.340 0.007 0.000 0.203 225 Q C -0.179 175.840 176.000 0.032 0.000 0.929 225 Q CA 0.161 55.983 55.803 0.032 0.000 0.948 225 Q CB 0.331 29.084 28.738 0.025 0.000 1.043 225 Q HN 0.312 nan 8.270 nan 0.000 0.505 226 N N -0.140 118.582 118.700 0.038 0.000 2.829 226 N HA -0.181 4.563 4.740 0.007 0.000 0.250 226 N C -1.359 174.166 175.510 0.025 0.000 1.090 226 N CA 0.711 53.783 53.050 0.036 0.000 0.781 226 N CB -0.533 37.976 38.487 0.036 0.000 1.124 226 N HN 0.177 nan 8.380 nan 0.000 0.559 227 K N 0.614 121.022 120.400 0.013 0.000 2.138 227 K HA 0.425 4.749 4.320 0.007 0.000 0.263 227 K C -2.436 174.139 176.600 -0.042 0.000 0.965 227 K CA -1.891 54.388 56.287 -0.013 0.000 0.868 227 K CB 1.261 33.749 32.500 -0.020 0.000 1.083 227 K HN 0.033 nan 8.250 nan 0.000 0.443 228 P HA -0.069 nan 4.420 nan 0.000 0.264 228 P C -0.094 177.101 177.300 -0.174 0.000 1.193 228 P CA 0.352 63.370 63.100 -0.136 0.000 0.763 228 P CB 1.022 32.642 31.700 -0.132 0.000 0.810 229 T N 0.719 115.103 114.554 -0.282 0.000 3.080 229 T HA 0.426 4.780 4.350 0.007 0.000 0.280 229 T C 0.242 174.689 174.700 -0.421 0.000 0.926 229 T CA 0.469 62.432 62.100 -0.228 0.000 0.883 229 T CB -0.036 68.805 68.868 -0.044 0.000 1.194 229 T HN 0.644 nan 8.240 nan 0.000 0.541 230 G N 0.932 109.219 108.800 -0.854 0.000 2.430 230 G HA2 0.517 4.481 3.960 0.007 0.000 0.300 230 G HA3 0.517 4.481 3.960 0.007 0.000 0.300 230 G C -2.075 172.171 174.900 -1.091 0.000 1.330 230 G CA -0.465 43.941 45.100 -1.157 0.000 0.813 230 G HN 0.425 nan 8.290 nan 0.000 0.487 231 F N -1.950 117.662 119.950 -0.564 0.000 2.668 231 F HA 0.908 5.438 4.527 0.006 0.000 0.309 231 F C -0.197 175.778 175.800 0.292 0.000 1.117 231 F CA -1.335 56.607 58.000 -0.096 0.000 0.951 231 F CB 1.346 40.323 39.000 -0.039 0.000 1.323 231 F HN 1.041 nan 8.300 nan 0.000 0.451 232 A N 1.890 125.109 122.820 0.664 0.000 2.325 232 A HA 0.861 5.185 4.320 0.007 0.000 0.333 232 A C -1.809 176.010 177.584 0.392 0.000 1.155 232 A CA -0.773 51.535 52.037 0.453 0.000 0.814 232 A CB 1.500 20.771 19.000 0.451 0.000 1.206 232 A HN 1.156 nan 8.150 nan 0.000 0.482 233 L N 1.616 122.962 121.223 0.206 0.000 2.438 233 L HA 0.778 5.122 4.340 0.007 0.000 0.270 233 L C 0.006 176.874 176.870 -0.003 0.000 0.972 233 L CA 0.108 55.021 54.840 0.122 0.000 0.831 233 L CB 1.978 44.098 42.059 0.103 0.000 1.273 233 L HN 0.848 nan 8.230 nan 0.000 0.405 234 G N 2.100 110.909 108.800 0.014 0.000 2.420 234 G HA2 0.652 4.616 3.960 0.007 0.000 0.331 234 G HA3 0.652 4.616 3.960 0.007 0.000 0.331 234 G C -0.927 174.003 174.900 0.050 0.000 1.168 234 G CA 0.029 45.129 45.100 -0.000 0.000 0.936 234 G HN 0.859 nan 8.290 nan 0.000 0.479 235 S N 0.147 115.880 115.700 0.055 0.000 2.798 235 S HA 0.448 4.922 4.470 0.007 0.000 0.312 235 S C 1.360 176.013 174.600 0.088 0.000 1.122 235 S CA -0.365 57.910 58.200 0.126 0.000 0.949 235 S CB 1.243 64.545 63.200 0.170 0.000 1.235 235 S HN 1.030 nan 8.310 nan 0.000 0.552 236 I N -2.328 118.303 120.570 0.101 0.000 3.334 236 I HA 0.236 4.410 4.170 0.007 0.000 0.282 236 I C 1.210 177.322 176.117 -0.008 0.000 1.313 236 I CA 0.947 62.280 61.300 0.055 0.000 1.396 236 I CB -0.214 37.824 38.000 0.064 0.000 1.054 236 I HN 0.658 nan 8.210 nan 0.000 0.495 237 E N 2.374 122.542 120.200 -0.053 0.000 2.511 237 E HA 0.171 4.525 4.350 0.007 0.000 0.214 237 E C 0.980 177.527 176.600 -0.090 0.000 1.062 237 E CA 0.046 56.335 56.400 -0.185 0.000 1.213 237 E CB -0.002 29.385 29.700 -0.521 0.000 1.214 237 E HN 0.580 nan 8.360 nan 0.000 0.441 238 G N 2.566 111.369 108.800 0.005 0.000 2.366 238 G HA2 -0.317 3.647 3.960 0.007 0.000 0.299 238 G HA3 -0.317 3.647 3.960 0.007 0.000 0.299 238 G C 0.022 174.916 174.900 -0.010 0.000 1.020 238 G CA 1.115 46.255 45.100 0.067 0.000 1.026 238 G HN 0.354 nan 8.290 nan 0.000 0.512 239 R N -1.375 119.080 120.500 -0.075 0.000 2.604 239 R HA 0.617 4.961 4.340 0.007 0.000 0.270 239 R C -1.155 174.962 176.300 -0.306 0.000 1.052 239 R CA -0.744 55.238 56.100 -0.196 0.000 0.902 239 R CB 2.094 32.328 30.300 -0.110 0.000 1.233 239 R HN 0.183 nan 8.270 nan 0.000 0.455 240 V N 2.054 121.579 119.914 -0.648 0.000 2.656 240 V HA 0.706 4.830 4.120 0.007 0.000 0.307 240 V C -0.567 175.163 176.094 -0.607 0.000 1.051 240 V CA -0.801 61.090 62.300 -0.682 0.000 0.893 240 V CB 1.833 33.039 31.823 -1.029 0.000 0.999 240 V HN 0.907 nan 8.190 nan 0.000 0.426 241 A N 5.433 128.071 122.820 -0.303 0.000 2.292 241 A HA 0.823 5.147 4.320 0.007 0.000 0.319 241 A C -0.700 176.763 177.584 -0.201 0.000 1.206 241 A CA -0.493 51.413 52.037 -0.217 0.000 0.835 241 A CB 0.517 19.474 19.000 -0.071 0.000 1.164 241 A HN 0.593 nan 8.150 nan 0.000 0.505 242 I N 2.575 122.927 120.570 -0.363 0.000 2.321 242 I HA 0.279 4.453 4.170 0.007 0.000 0.291 242 I C -0.325 175.677 176.117 -0.191 0.000 0.998 242 I CA -0.009 61.115 61.300 -0.293 0.000 1.227 242 I CB 0.705 38.358 38.000 -0.578 0.000 1.368 242 I HN 0.806 nan 8.210 nan 0.000 0.466 243 H N 6.072 124.906 119.070 -0.393 0.000 2.906 243 H HA 0.445 5.005 4.556 0.006 0.000 0.324 243 H C -1.355 173.626 175.328 -0.578 0.000 0.973 243 H CA -0.318 55.429 56.048 -0.501 0.000 1.321 243 H CB 0.947 30.183 29.762 -0.876 0.000 1.535 243 H HN 0.358 nan 8.280 nan 0.000 0.518 244 Y N 4.998 125.071 120.300 -0.378 0.000 2.299 244 Y HA 0.043 4.596 4.550 0.006 0.000 0.326 244 Y C 1.185 176.946 175.900 -0.232 0.000 1.164 244 Y CA -0.616 57.346 58.100 -0.229 0.000 1.234 244 Y CB 0.711 39.126 38.460 -0.074 0.000 1.219 244 Y HN 0.623 nan 8.280 nan 0.000 0.497 245 I N 1.372 121.960 120.570 0.028 0.000 2.286 245 I HA -0.187 3.987 4.170 0.007 0.000 0.245 245 I C 0.388 176.578 176.117 0.122 0.000 1.104 245 I CA 1.375 62.742 61.300 0.111 0.000 1.397 245 I CB -0.371 37.675 38.000 0.077 0.000 1.072 245 I HN 0.611 nan 8.210 nan 0.000 0.417 246 N N 1.201 119.960 118.700 0.097 0.000 2.703 246 N HA 0.252 4.996 4.740 0.007 0.000 0.283 246 N C -2.391 173.142 175.510 0.038 0.000 1.851 246 N CA -0.670 52.425 53.050 0.075 0.000 0.826 246 N CB 1.330 39.865 38.487 0.080 0.000 1.239 246 N HN 0.181 nan 8.380 nan 0.000 0.495 247 P HA 0.392 nan 4.420 nan 0.000 0.279 247 P C -1.818 175.452 177.300 -0.050 0.000 1.252 247 P CA -0.892 62.169 63.100 -0.065 0.000 0.811 247 P CB 1.206 32.836 31.700 -0.117 0.000 1.035 248 P HA -0.071 nan 4.420 nan 0.000 0.222 248 P C 0.287 177.565 177.300 -0.037 0.000 1.147 248 P CA 1.325 64.398 63.100 -0.044 0.000 0.790 248 P CB 0.270 31.940 31.700 -0.050 0.000 0.780 249 N N -1.038 117.634 118.700 -0.047 0.000 2.722 249 N HA 0.169 4.913 4.740 0.007 0.000 0.242 249 N C -2.352 173.147 175.510 -0.019 0.000 1.398 249 N CA -1.832 51.202 53.050 -0.028 0.000 0.755 249 N CB 0.836 39.306 38.487 -0.029 0.000 1.268 249 N HN -0.233 nan 8.380 nan 0.000 0.522 250 P HA -0.079 nan 4.420 nan 0.000 0.216 250 P C 1.069 178.386 177.300 0.028 0.000 1.150 250 P CA 1.277 64.376 63.100 -0.002 0.000 0.843 250 P CB 0.343 32.044 31.700 0.003 0.000 0.787 251 A N 0.152 122.991 122.820 0.033 0.000 2.015 251 A HA -0.202 4.122 4.320 0.007 0.000 0.219 251 A C 2.150 179.771 177.584 0.062 0.000 1.163 251 A CA 1.997 54.064 52.037 0.050 0.000 0.646 251 A CB -0.947 18.076 19.000 0.039 0.000 0.806 251 A HN 0.363 nan 8.150 nan 0.000 0.448 252 K N -1.567 118.860 120.400 0.043 0.000 2.313 252 K HA 0.043 4.367 4.320 0.007 0.000 0.197 252 K C 0.683 177.324 176.600 0.068 0.000 1.061 252 K CA 0.867 57.178 56.287 0.041 0.000 0.980 252 K CB -0.010 32.492 32.500 0.004 0.000 0.888 252 K HN 0.100 nan 8.250 nan 0.000 0.502 253 D N 1.135 121.567 120.400 0.054 0.000 2.194 253 D HA -0.032 4.612 4.640 0.007 0.000 0.204 253 D C -0.098 176.392 176.300 0.316 0.000 0.964 253 D CA 0.641 54.683 54.000 0.070 0.000 0.846 253 D CB -0.107 40.620 40.800 -0.122 0.000 0.962 253 D HN 0.186 nan 8.370 nan 0.000 0.490 254 N N 0.612 119.459 118.700 0.245 0.000 2.455 254 N HA 0.367 5.111 4.740 0.007 0.000 0.280 254 N C -0.311 175.404 175.510 0.342 0.000 1.055 254 N CA -0.269 52.926 53.050 0.243 0.000 0.961 254 N CB 0.995 39.496 38.487 0.023 0.000 1.121 254 N HN 0.053 nan 8.380 nan 0.000 0.476 255 F N -1.959 118.076 119.950 0.141 0.000 2.686 255 F HA 0.660 5.190 4.527 0.005 0.000 0.311 255 F C -0.336 175.550 175.800 0.143 0.000 1.128 255 F CA -1.130 56.950 58.000 0.133 0.000 0.946 255 F CB 1.078 40.157 39.000 0.133 0.000 1.336 255 F HN 0.293 nan 8.300 nan 0.000 0.457 256 T N -0.171 114.493 114.554 0.183 0.000 2.942 256 T HA 0.864 5.218 4.350 0.007 0.000 0.289 256 T C -1.085 173.782 174.700 0.278 0.000 1.044 256 T CA -0.665 61.451 62.100 0.026 0.000 1.023 256 T CB 2.029 70.897 68.868 -0.001 0.000 1.123 256 T HN 1.190 nan 8.240 nan 0.000 0.512 257 F N -1.607 118.336 119.950 -0.012 0.000 2.619 257 F HA 0.758 5.288 4.527 0.004 0.000 0.308 257 F C -0.831 174.924 175.800 -0.074 0.000 1.097 257 F CA -1.417 56.584 58.000 -0.000 0.000 0.953 257 F CB 1.467 40.460 39.000 -0.011 0.000 1.287 257 F HN 0.559 nan 8.300 nan 0.000 0.446 258 K N 2.077 122.557 120.400 0.133 0.000 2.144 258 K HA 0.727 5.051 4.320 0.007 0.000 0.270 258 K C -0.828 175.858 176.600 0.143 0.000 1.005 258 K CA -0.479 55.843 56.287 0.058 0.000 0.932 258 K CB 1.380 33.935 32.500 0.091 0.000 1.021 258 K HN 0.977 nan 8.250 nan 0.000 0.462 259 C N -1.106 118.251 119.300 0.095 0.000 3.306 259 C HA 0.406 4.870 4.460 0.007 0.000 0.335 259 C C -0.468 174.607 174.990 0.143 0.000 1.382 259 C CA -1.079 58.037 59.018 0.163 0.000 1.254 259 C CB 0.880 28.717 27.740 0.162 0.000 1.555 259 C HN 1.044 nan 8.230 nan 0.000 0.463 260 H N -0.563 118.653 119.070 0.243 0.000 2.692 260 H HA -0.132 4.427 4.556 0.006 0.000 0.316 260 H C -0.024 175.448 175.328 0.240 0.000 1.176 260 H CA 1.565 57.727 56.048 0.191 0.000 1.142 260 H CB -0.926 28.942 29.762 0.177 0.000 1.475 260 H HN 0.710 nan 8.280 nan 0.000 0.423 261 R N -0.256 120.382 120.500 0.231 0.000 2.803 261 R HA 0.623 4.967 4.340 0.007 0.000 0.276 261 R C -0.224 176.193 176.300 0.195 0.000 0.978 261 R CA -0.619 55.623 56.100 0.238 0.000 0.939 261 R CB 1.955 32.337 30.300 0.138 0.000 1.179 261 R HN 0.008 nan 8.270 nan 0.000 0.472 262 S N 2.083 117.917 115.700 0.223 0.000 2.552 262 S HA 0.523 4.997 4.470 0.007 0.000 0.314 262 S C -1.022 173.637 174.600 0.098 0.000 1.099 262 S CA -0.579 57.714 58.200 0.155 0.000 1.070 262 S CB 0.842 64.174 63.200 0.220 0.000 0.998 262 S HN 0.740 nan 8.310 nan 0.000 0.474 269 A N 3.066 125.891 122.820 0.009 0.000 2.322 269 A HA 0.788 5.112 4.320 0.007 0.000 0.269 269 A C -2.570 175.018 177.584 0.008 0.000 1.094 269 A CA -1.143 50.899 52.037 0.008 0.000 0.807 269 A CB -1.081 17.925 19.000 0.011 0.000 1.047 269 A HN 0.495 nan 8.150 nan 0.000 0.487 270 P HA 0.204 nan 4.420 nan 0.000 0.271 270 P C -0.578 176.723 177.300 0.001 0.000 1.218 270 P CA -0.275 62.824 63.100 -0.001 0.000 0.780 270 P CB 0.412 32.106 31.700 -0.010 0.000 0.901 271 Q N 2.044 121.844 119.800 0.001 0.000 2.288 271 Q HA 0.089 4.433 4.340 0.007 0.000 0.258 271 Q C -0.737 175.252 176.000 -0.019 0.000 0.957 271 Q CA -0.375 55.433 55.803 0.009 0.000 0.919 271 Q CB 0.392 29.140 28.738 0.018 0.000 1.185 271 Q HN 0.381 nan 8.270 nan 0.000 0.408 272 D N 5.123 125.516 120.400 -0.011 0.000 2.312 272 D HA 0.251 4.895 4.640 0.007 0.000 0.252 272 D C -0.234 175.971 176.300 -0.159 0.000 1.150 272 D CA 0.130 54.054 54.000 -0.127 0.000 0.870 272 D CB 0.875 41.624 40.800 -0.085 0.000 1.153 272 D HN 0.516 nan 8.370 nan 0.000 0.457 273 I N 2.701 123.092 120.570 -0.297 0.000 2.354 273 I HA 0.254 4.428 4.170 0.007 0.000 0.292 273 I C -0.516 175.389 176.117 -0.354 0.000 0.989 273 I CA -0.724 60.462 61.300 -0.189 0.000 1.188 273 I CB 0.721 38.636 38.000 -0.141 0.000 1.342 273 I HN 0.197 nan 8.210 nan 0.000 0.457 274 Y N 3.410 123.728 120.300 0.030 0.000 2.598 274 Y HA 0.666 5.213 4.550 -0.004 0.000 0.340 274 Y C 0.512 176.429 175.900 0.027 0.000 1.038 274 Y CA -0.970 57.148 58.100 0.029 0.000 1.100 274 Y CB 1.589 40.084 38.460 0.058 0.000 1.281 274 Y HN 0.577 nan 8.280 nan 0.000 0.488 275 A N 0.953 123.876 122.820 0.171 0.000 2.407 275 A HA 0.473 4.797 4.320 0.007 0.000 0.248 275 A C -0.705 176.909 177.584 0.050 0.000 1.082 275 A CA -0.466 51.623 52.037 0.086 0.000 0.785 275 A CB -0.103 18.932 19.000 0.058 0.000 1.020 275 A HN 0.520 nan 8.150 nan 0.000 0.489 276 V N 3.856 123.787 119.914 0.029 0.000 2.389 276 V HA 0.101 4.225 4.120 0.007 0.000 0.264 276 V C 0.600 176.699 176.094 0.008 0.000 1.049 276 V CA -0.338 61.946 62.300 -0.026 0.000 0.932 276 V CB 0.530 32.373 31.823 0.034 0.000 1.011 276 V HN 0.943 nan 8.190 nan 0.000 0.475 277 N N 3.324 122.017 118.700 -0.012 0.000 2.409 277 N HA 0.161 4.904 4.740 0.007 0.000 0.174 277 N C 0.655 176.215 175.510 0.084 0.000 1.037 277 N CA 0.819 53.895 53.050 0.042 0.000 0.898 277 N CB 0.953 39.463 38.487 0.039 0.000 1.010 277 N HN 0.780 nan 8.380 nan 0.000 0.445 278 G N -0.210 108.648 108.800 0.096 0.000 2.718 278 G HA2 0.719 4.683 3.960 0.007 0.000 0.295 278 G HA3 0.719 4.683 3.960 0.007 0.000 0.295 278 G C -1.537 173.476 174.900 0.189 0.000 1.421 278 G CA -0.409 44.782 45.100 0.152 0.000 0.902 278 G HN -0.024 nan 8.290 nan 0.000 0.501 279 I N 0.345 121.044 120.570 0.215 0.000 2.644 279 I HA 0.652 4.826 4.170 0.007 0.000 0.291 279 I C -0.292 175.985 176.117 0.266 0.000 1.180 279 I CA -0.819 60.616 61.300 0.225 0.000 1.040 279 I CB 2.384 40.495 38.000 0.186 0.000 1.255 279 I HN 0.808 nan 8.210 nan 0.000 0.422 280 A N 5.342 128.332 122.820 0.283 0.000 2.520 280 A HA 0.823 5.147 4.320 0.007 0.000 0.298 280 A C -1.618 176.200 177.584 0.389 0.000 1.051 280 A CA -0.366 51.919 52.037 0.414 0.000 0.690 280 A CB 1.130 20.425 19.000 0.493 0.000 1.281 280 A HN 0.466 nan 8.150 nan 0.000 0.402 281 F N 1.806 122.013 119.950 0.428 0.000 2.399 281 F HA 0.322 4.854 4.527 0.009 0.000 0.334 281 F C 1.122 176.934 175.800 0.021 0.000 1.097 281 F CA 0.117 58.280 58.000 0.271 0.000 1.076 281 F CB 1.101 40.236 39.000 0.225 0.000 1.162 281 F HN 0.655 nan 8.300 nan 0.000 0.495 282 H N 5.762 124.706 119.070 -0.210 0.000 2.848 282 H HA 0.092 4.652 4.556 0.006 0.000 0.317 282 H C -1.724 173.425 175.328 -0.299 0.000 1.046 282 H CA -1.521 54.068 56.048 -0.766 0.000 1.470 282 H CB 1.555 30.901 29.762 -0.692 0.000 1.483 282 H HN 0.326 nan 8.280 nan 0.000 0.548 283 P HA -0.102 nan 4.420 nan 0.000 0.230 283 P C 1.112 178.347 177.300 -0.108 0.000 1.158 283 P CA 0.513 63.499 63.100 -0.190 0.000 0.769 283 P CB 0.640 32.224 31.700 -0.193 0.000 0.807 284 V N -0.714 119.142 119.914 -0.096 0.000 2.690 284 V HA -0.017 4.107 4.120 0.007 0.000 0.240 284 V C 2.362 178.455 176.094 -0.002 0.000 1.078 284 V CA 1.213 63.466 62.300 -0.079 0.000 1.102 284 V CB -1.127 30.552 31.823 -0.240 0.000 0.800 284 V HN 0.092 nan 8.190 nan 0.000 0.479 285 H N 0.702 119.878 119.070 0.177 0.000 2.525 285 H HA 0.241 4.801 4.556 0.006 0.000 0.275 285 H C 2.136 177.485 175.328 0.035 0.000 0.984 285 H CA 0.700 56.729 56.048 -0.032 0.000 1.264 285 H CB -0.090 29.495 29.762 -0.295 0.000 1.432 285 H HN 0.511 nan 8.280 nan 0.000 0.549 286 G N 1.353 110.281 108.800 0.214 0.000 2.162 286 G HA2 -0.328 3.636 3.960 0.007 0.000 0.260 286 G HA3 -0.328 3.636 3.960 0.007 0.000 0.260 286 G C 0.829 175.929 174.900 0.332 0.000 0.976 286 G CA 0.814 46.060 45.100 0.244 0.000 0.655 286 G HN 0.643 nan 8.290 nan 0.000 0.533 287 T N -0.979 113.713 114.554 0.231 0.000 2.754 287 T HA 0.701 5.055 4.350 0.007 0.000 0.286 287 T C 0.415 175.200 174.700 0.143 0.000 0.997 287 T CA 0.095 62.294 62.100 0.165 0.000 0.982 287 T CB 1.912 70.800 68.868 0.034 0.000 1.027 287 T HN 1.517 nan 8.240 nan 0.000 0.529 288 L N -2.183 119.073 121.223 0.056 0.000 2.393 288 L HA 0.942 5.286 4.340 0.007 0.000 0.260 288 L C -0.749 176.290 176.870 0.283 0.000 1.002 288 L CA -1.707 53.087 54.840 -0.078 0.000 0.818 288 L CB 1.726 43.358 42.059 -0.713 0.000 1.369 288 L HN 0.882 nan 8.230 nan 0.000 0.412 289 A N 1.083 124.121 122.820 0.363 0.000 2.324 289 A HA 0.868 5.192 4.320 0.007 0.000 0.330 289 A C -0.076 177.809 177.584 0.501 0.000 1.165 289 A CA -0.099 52.242 52.037 0.506 0.000 0.813 289 A CB 1.252 20.436 19.000 0.306 0.000 1.197 289 A HN 0.893 nan 8.150 nan 0.000 0.484 290 T N -1.052 113.887 114.554 0.643 0.000 2.887 290 T HA 0.735 5.089 4.350 0.007 0.000 0.288 290 T C -0.326 174.704 174.700 0.551 0.000 1.021 290 T CA -0.269 62.183 62.100 0.586 0.000 1.000 290 T CB 1.061 70.387 68.868 0.764 0.000 1.034 290 T HN 1.738 nan 8.240 nan 0.000 0.467 291 V N -1.057 119.019 119.914 0.270 0.000 2.823 291 V HA 1.040 5.164 4.120 0.007 0.000 0.312 291 V C 0.020 175.931 176.094 -0.305 0.000 1.072 291 V CA -0.569 61.801 62.300 0.116 0.000 0.937 291 V CB 1.402 33.369 31.823 0.240 0.000 1.013 291 V HN 1.418 nan 8.190 nan 0.000 0.430 292 G N 0.464 109.028 108.800 -0.394 0.000 2.642 292 G HA2 0.485 4.449 3.960 0.007 0.000 0.293 292 G HA3 0.485 4.449 3.960 0.007 0.000 0.293 292 G C 0.168 175.002 174.900 -0.111 0.000 1.341 292 G CA 0.143 44.973 45.100 -0.450 0.000 0.916 292 G HN 0.898 nan 8.290 nan 0.000 0.474 293 S N -0.487 115.192 115.700 -0.035 0.000 2.507 293 S HA -0.104 4.370 4.470 0.007 0.000 0.235 293 S C 1.863 176.356 174.600 -0.178 0.000 0.988 293 S CA 1.614 59.826 58.200 0.020 0.000 0.944 293 S CB -0.153 63.141 63.200 0.157 0.000 0.762 293 S HN 0.692 nan 8.310 nan 0.000 0.526 294 D N 0.382 120.548 120.400 -0.389 0.000 2.363 294 D HA 0.079 4.723 4.640 0.007 0.000 0.220 294 D C 1.210 177.314 176.300 -0.326 0.000 0.994 294 D CA 0.864 54.379 54.000 -0.808 0.000 0.890 294 D CB -0.937 39.480 40.800 -0.639 0.000 0.906 294 D HN 0.391 nan 8.370 nan 0.000 0.530 295 G N 0.516 109.245 108.800 -0.119 0.000 2.198 295 G HA2 -0.303 3.661 3.960 0.007 0.000 0.257 295 G HA3 -0.303 3.661 3.960 0.007 0.000 0.257 295 G C -0.040 174.852 174.900 -0.015 0.000 1.042 295 G CA 0.045 45.141 45.100 -0.008 0.000 0.791 295 G HN 0.497 nan 8.290 nan 0.000 0.502 296 R N -0.994 119.512 120.500 0.010 0.000 2.807 296 R HA 0.677 5.021 4.340 0.007 0.000 0.276 296 R C -0.020 176.335 176.300 0.093 0.000 0.979 296 R CA -0.875 55.181 56.100 -0.074 0.000 0.928 296 R CB 1.383 31.619 30.300 -0.106 0.000 1.191 296 R HN 0.390 nan 8.270 nan 0.000 0.471 297 F N -0.957 118.949 119.950 -0.072 0.000 2.458 297 F HA 0.749 5.285 4.527 0.014 0.000 0.330 297 F C -0.443 175.196 175.800 -0.268 0.000 1.082 297 F CA -0.746 57.214 58.000 -0.066 0.000 0.995 297 F CB 1.729 40.621 39.000 -0.181 0.000 1.170 297 F HN 0.161 nan 8.300 nan 0.000 0.478 298 S N 2.082 117.848 115.700 0.111 0.000 2.568 298 S HA 0.700 5.174 4.470 0.007 0.000 0.293 298 S C -1.499 172.956 174.600 -0.241 0.000 1.089 298 S CA -0.534 57.479 58.200 -0.312 0.000 0.945 298 S CB 1.467 64.423 63.200 -0.407 0.000 1.077 298 S HN 0.458 nan 8.310 nan 0.000 0.485 299 F N 1.205 120.836 119.950 -0.532 0.000 2.495 299 F HA 0.689 5.223 4.527 0.012 0.000 0.327 299 F C -0.777 174.650 175.800 -0.621 0.000 1.103 299 F CA -1.685 56.092 58.000 -0.371 0.000 0.949 299 F CB 1.083 39.952 39.000 -0.219 0.000 1.142 299 F HN 0.557 nan 8.300 nan 0.000 0.457 300 W N 1.017 122.398 121.300 0.135 0.000 3.033 300 W HA 0.440 5.103 4.660 0.004 0.000 0.336 300 W C -1.018 175.478 176.519 -0.040 0.000 1.173 300 W CA -0.707 56.627 57.345 -0.018 0.000 1.185 300 W CB 1.209 30.601 29.460 -0.114 0.000 1.425 300 W HN 0.247 nan 8.180 nan 0.000 0.536 301 D N 1.576 122.083 120.400 0.180 0.000 2.453 301 D HA 0.178 4.822 4.640 0.007 0.000 0.238 301 D C 0.457 176.815 176.300 0.096 0.000 1.088 301 D CA -0.636 53.422 54.000 0.097 0.000 0.854 301 D CB 1.420 42.240 40.800 0.034 0.000 1.076 301 D HN 0.448 nan 8.370 nan 0.000 0.533 302 K N 2.096 122.566 120.400 0.117 0.000 2.459 302 K HA 0.102 4.426 4.320 0.007 0.000 0.193 302 K C 0.592 177.312 176.600 0.199 0.000 1.030 302 K CA 0.660 57.058 56.287 0.184 0.000 1.026 302 K CB 0.485 33.069 32.500 0.140 0.000 0.809 302 K HN 0.119 nan 8.250 nan 0.000 0.504 303 D N 1.290 121.751 120.400 0.102 0.000 2.202 303 D HA 0.042 4.686 4.640 0.007 0.000 0.214 303 D C 1.801 178.105 176.300 0.007 0.000 0.967 303 D CA 1.440 55.483 54.000 0.072 0.000 0.871 303 D CB -0.158 40.677 40.800 0.059 0.000 1.020 303 D HN 0.318 nan 8.370 nan 0.000 0.474 304 A N 0.589 123.407 122.820 -0.004 0.000 2.119 304 A HA -0.042 4.281 4.320 0.007 0.000 0.217 304 A C 0.610 178.158 177.584 -0.060 0.000 1.153 304 A CA 0.325 52.342 52.037 -0.034 0.000 0.692 304 A CB -0.336 18.648 19.000 -0.027 0.000 0.799 304 A HN 0.238 nan 8.150 nan 0.000 0.458 305 R N -0.259 120.212 120.500 -0.050 0.000 3.261 305 R HA -0.120 4.224 4.340 0.007 0.000 0.257 305 R C -0.413 175.865 176.300 -0.037 0.000 1.014 305 R CA 0.782 56.830 56.100 -0.087 0.000 0.681 305 R CB -2.926 27.215 30.300 -0.266 0.000 1.155 305 R HN 0.716 nan 8.270 nan 0.000 0.424 306 T N -2.971 111.588 114.554 0.010 0.000 2.916 306 T HA 0.485 4.839 4.350 0.007 0.000 0.292 306 T C -0.305 174.449 174.700 0.090 0.000 1.055 306 T CA -1.184 60.934 62.100 0.029 0.000 1.009 306 T CB 2.841 71.703 68.868 -0.010 0.000 1.118 306 T HN 0.240 nan 8.240 nan 0.000 0.497 307 K N 1.923 122.335 120.400 0.021 0.000 2.248 307 K HA 0.391 4.714 4.320 0.007 0.000 0.281 307 K C 0.412 176.875 176.600 -0.229 0.000 1.054 307 K CA -0.674 55.468 56.287 -0.242 0.000 0.903 307 K CB 0.579 32.852 32.500 -0.378 0.000 1.077 307 K HN 0.660 nan 8.250 nan 0.000 0.474 308 L N 2.971 124.047 121.223 -0.246 0.000 2.249 308 L HA 0.139 4.483 4.340 0.007 0.000 0.207 308 L C 0.745 177.530 176.870 -0.142 0.000 1.090 308 L CA 0.603 55.366 54.840 -0.129 0.000 0.802 308 L CB 0.044 42.081 42.059 -0.036 0.000 0.947 308 L HN 0.607 nan 8.230 nan 0.000 0.453 309 K N -0.809 119.434 120.400 -0.262 0.000 2.598 309 K HA 0.316 4.640 4.320 0.007 0.000 0.271 309 K C -1.534 174.773 176.600 -0.488 0.000 0.947 309 K CA -0.404 55.710 56.287 -0.289 0.000 0.854 309 K CB 2.132 34.540 32.500 -0.153 0.000 1.401 309 K HN -0.293 nan 8.250 nan 0.000 0.415 310 T N 1.631 115.922 114.554 -0.439 0.000 2.841 310 T HA 0.315 4.669 4.350 0.007 0.000 0.283 310 T C -0.406 173.955 174.700 -0.564 0.000 1.000 310 T CA -0.686 61.111 62.100 -0.505 0.000 0.977 310 T CB 1.456 70.092 68.868 -0.386 0.000 0.979 310 T HN 0.660 nan 8.240 nan 0.000 0.446 311 S N 2.720 117.886 115.700 -0.890 0.000 2.608 311 S HA 0.319 4.793 4.470 0.007 0.000 0.261 311 S C 0.198 174.465 174.600 -0.553 0.000 1.314 311 S CA -0.853 56.743 58.200 -1.007 0.000 0.992 311 S CB 0.386 62.462 63.200 -1.872 0.000 0.935 311 S HN 0.573 nan 8.310 nan 0.000 0.564 312 E N 0.712 120.661 120.200 -0.418 0.000 2.422 312 E HA 0.025 4.379 4.350 0.007 0.000 0.260 312 E C -0.021 176.425 176.600 -0.258 0.000 1.108 312 E CA 0.043 56.280 56.400 -0.272 0.000 0.943 312 E CB 0.282 29.861 29.700 -0.202 0.000 0.961 312 E HN 0.741 nan 8.360 nan 0.000 0.443 313 Q N 1.535 121.231 119.800 -0.172 0.000 2.279 313 Q HA 0.184 4.528 4.340 0.007 0.000 0.256 313 Q C -0.696 175.254 176.000 -0.083 0.000 0.937 313 Q CA -0.628 55.097 55.803 -0.129 0.000 0.933 313 Q CB 0.516 29.192 28.738 -0.102 0.000 1.189 313 Q HN 0.232 nan 8.270 nan 0.000 0.417 314 L N 2.907 124.107 121.223 -0.039 0.000 2.475 314 L HA 0.038 4.382 4.340 0.007 0.000 0.253 314 L C 1.073 177.971 176.870 0.046 0.000 1.198 314 L CA 0.456 55.313 54.840 0.028 0.000 0.814 314 L CB 0.478 42.618 42.059 0.136 0.000 1.134 314 L HN 0.781 nan 8.230 nan 0.000 0.478 315 D N -0.897 119.556 120.400 0.088 0.000 2.336 315 D HA -0.020 4.624 4.640 0.007 0.000 0.229 315 D C 0.035 176.409 176.300 0.124 0.000 1.061 315 D CA 0.090 54.146 54.000 0.094 0.000 0.875 315 D CB 0.094 40.956 40.800 0.104 0.000 0.904 315 D HN 0.620 nan 8.370 nan 0.000 0.525 316 Q N -1.842 118.050 119.800 0.154 0.000 2.590 316 Q HA 0.536 4.880 4.340 0.007 0.000 0.295 316 Q C -3.286 172.819 176.000 0.174 0.000 0.973 316 Q CA -2.100 53.814 55.803 0.184 0.000 0.768 316 Q CB 1.040 29.918 28.738 0.233 0.000 1.479 316 Q HN -0.268 nan 8.270 nan 0.000 0.419 317 P HA 0.118 nan 4.420 nan 0.000 0.269 317 P C -0.839 176.563 177.300 0.170 0.000 1.217 317 P CA 0.132 63.309 63.100 0.129 0.000 0.783 317 P CB 0.418 32.185 31.700 0.112 0.000 0.898 318 I N 1.239 121.903 120.570 0.156 0.000 2.336 318 I HA 0.101 4.275 4.170 0.007 0.000 0.292 318 I C 1.225 177.432 176.117 0.150 0.000 0.991 318 I CA 0.200 61.632 61.300 0.220 0.000 1.227 318 I CB 1.264 39.444 38.000 0.299 0.000 1.366 318 I HN 0.348 nan 8.210 nan 0.000 0.466 319 S N 4.092 119.881 115.700 0.149 0.000 2.511 319 S HA 0.588 5.062 4.470 0.007 0.000 0.214 319 S C 0.449 175.119 174.600 0.117 0.000 0.997 319 S CA 0.008 58.276 58.200 0.112 0.000 0.908 319 S CB 0.517 63.783 63.200 0.110 0.000 0.803 319 S HN 0.743 nan 8.310 nan 0.000 0.504 320 A N 0.162 123.060 122.820 0.130 0.000 2.597 320 A HA 0.670 4.994 4.320 0.007 0.000 0.292 320 A C -0.793 176.854 177.584 0.105 0.000 1.057 320 A CA -0.482 51.625 52.037 0.117 0.000 0.674 320 A CB 0.660 19.718 19.000 0.097 0.000 1.278 320 A HN 1.302 nan 8.150 nan 0.000 0.416 321 C N -0.679 118.674 119.300 0.087 0.000 3.311 321 C HA 0.978 5.442 4.460 0.007 0.000 0.325 321 C C -0.360 174.641 174.990 0.018 0.000 1.352 321 C CA -0.484 58.525 59.018 -0.016 0.000 1.308 321 C CB 0.587 28.360 27.740 0.055 0.000 1.619 321 C HN 2.670 nan 8.230 nan 0.000 0.469 322 C N -0.244 118.996 119.300 -0.101 0.000 3.275 322 C HA 0.852 5.316 4.460 0.007 0.000 0.340 322 C C -1.447 173.537 174.990 -0.011 0.000 1.366 322 C CA -0.691 58.371 59.018 0.072 0.000 1.227 322 C CB 0.216 28.085 27.740 0.215 0.000 1.512 322 C HN 1.029 nan 8.230 nan 0.000 0.461 323 F N 2.396 122.549 119.950 0.339 0.000 2.538 323 F HA 0.569 5.099 4.527 0.007 0.000 0.325 323 F C 0.940 176.783 175.800 0.071 0.000 1.066 323 F CA -0.228 57.889 58.000 0.195 0.000 0.946 323 F CB 1.349 40.373 39.000 0.040 0.000 1.199 323 F HN 0.943 nan 8.300 nan 0.000 0.473 324 N N 0.652 119.199 118.700 -0.256 0.000 2.294 324 N HA -0.060 4.684 4.740 0.007 0.000 0.248 324 N C 0.933 176.290 175.510 -0.255 0.000 1.300 324 N CA 0.152 52.800 53.050 -0.669 0.000 0.925 324 N CB 0.052 37.775 38.487 -1.275 0.000 1.188 324 N HN 0.869 nan 8.380 nan 0.000 0.512 325 H N -0.886 118.074 119.070 -0.184 0.000 2.421 325 H HA -0.075 4.485 4.556 0.007 0.000 0.298 325 H C 0.698 175.943 175.328 -0.138 0.000 1.087 325 H CA 2.029 58.014 56.048 -0.105 0.000 1.330 325 H CB -0.411 29.297 29.762 -0.090 0.000 1.388 325 H HN 0.739 nan 8.280 nan 0.000 0.526 326 N N -0.702 117.628 118.700 -0.618 0.000 2.205 326 N HA 0.123 4.867 4.740 0.007 0.000 0.201 326 N C 1.393 176.641 175.510 -0.436 0.000 1.128 326 N CA 0.370 53.178 53.050 -0.405 0.000 0.867 326 N CB 0.378 38.629 38.487 -0.393 0.000 0.996 326 N HN 0.614 nan 8.380 nan 0.000 0.503 327 G N 0.591 109.103 108.800 -0.478 0.000 2.155 327 G HA2 -0.358 3.606 3.960 0.007 0.000 0.257 327 G HA3 -0.358 3.606 3.960 0.007 0.000 0.257 327 G C 0.722 175.517 174.900 -0.176 0.000 0.983 327 G CA 0.417 45.161 45.100 -0.593 0.000 0.676 327 G HN 0.412 nan 8.290 nan 0.000 0.528 328 N N -0.132 118.452 118.700 -0.193 0.000 2.459 328 N HA 0.090 4.834 4.740 0.007 0.000 0.181 328 N C 0.863 176.300 175.510 -0.121 0.000 1.046 328 N CA 0.994 53.962 53.050 -0.136 0.000 0.904 328 N CB 0.149 38.513 38.487 -0.206 0.000 0.964 328 N HN 0.620 nan 8.380 nan 0.000 0.444 329 I N -0.070 120.445 120.570 -0.091 0.000 2.466 329 I HA 0.252 4.426 4.170 0.007 0.000 0.289 329 I C -1.043 175.211 176.117 0.228 0.000 1.026 329 I CA -0.903 60.413 61.300 0.028 0.000 1.078 329 I CB 2.021 39.979 38.000 -0.070 0.000 1.249 329 I HN -0.204 nan 8.210 nan 0.000 0.429 330 F N 6.097 126.135 119.950 0.147 0.000 2.427 330 F HA 0.790 5.320 4.527 0.005 0.000 0.346 330 F C -0.102 175.805 175.800 0.178 0.000 1.120 330 F CA -0.459 57.540 58.000 -0.001 0.000 1.033 330 F CB 1.049 40.007 39.000 -0.069 0.000 1.126 330 F HN 0.506 nan 8.300 nan 0.000 0.462 331 A N 6.200 128.820 122.820 -0.333 0.000 2.304 331 A HA 0.662 4.985 4.320 0.007 0.000 0.323 331 A C -1.891 175.383 177.584 -0.518 0.000 1.195 331 A CA -0.475 51.407 52.037 -0.258 0.000 0.826 331 A CB 0.475 19.459 19.000 -0.026 0.000 1.184 331 A HN 0.867 nan 8.150 nan 0.000 0.496 332 Y N -0.535 119.499 120.300 -0.444 0.000 2.492 332 Y HA 0.785 5.339 4.550 0.006 0.000 0.346 332 Y C -0.269 175.604 175.900 -0.046 0.000 0.997 332 Y CA -1.498 56.448 58.100 -0.257 0.000 1.025 332 Y CB 1.235 39.597 38.460 -0.164 0.000 1.263 332 Y HN 0.822 nan 8.280 nan 0.000 0.454 333 A N 1.946 124.798 122.820 0.052 0.000 2.288 333 A HA 0.604 4.928 4.320 0.007 0.000 0.320 333 A C -0.468 177.190 177.584 0.124 0.000 1.217 333 A CA -0.646 51.379 52.037 -0.020 0.000 0.840 333 A CB 0.837 19.839 19.000 0.003 0.000 1.179 333 A HN 0.826 nan 8.150 nan 0.000 0.504 334 S N 2.243 118.000 115.700 0.095 0.000 2.404 334 S HA 0.637 5.111 4.470 0.007 0.000 0.309 334 S C -0.334 174.382 174.600 0.194 0.000 1.076 334 S CA -0.181 58.165 58.200 0.244 0.000 1.095 334 S CB -0.277 63.157 63.200 0.389 0.000 0.972 334 S HN 0.757 nan 8.310 nan 0.000 0.484 335 S N 3.351 119.172 115.700 0.201 0.000 2.535 335 S HA 0.310 4.784 4.470 0.007 0.000 0.272 335 S C -1.570 173.178 174.600 0.247 0.000 1.149 335 S CA -0.642 57.680 58.200 0.205 0.000 0.888 335 S CB 0.758 64.053 63.200 0.158 0.000 1.110 335 S HN 0.720 nan 8.310 nan 0.000 0.463 336 Y N 3.365 123.766 120.300 0.169 0.000 2.610 336 Y HA 0.135 4.687 4.550 0.004 0.000 0.332 336 Y C 1.003 176.985 175.900 0.137 0.000 1.201 336 Y CA 0.076 58.281 58.100 0.175 0.000 1.465 336 Y CB 0.546 39.164 38.460 0.263 0.000 1.283 336 Y HN 0.796 nan 8.280 nan 0.000 0.563 337 D N 3.383 123.455 120.400 -0.547 0.000 2.469 337 D HA -0.047 4.597 4.640 0.007 0.000 0.215 337 D C 0.665 176.713 176.300 -0.420 0.000 1.154 337 D CA -0.175 53.605 54.000 -0.365 0.000 0.832 337 D CB -0.609 40.093 40.800 -0.162 0.000 1.008 337 D HN 0.862 nan 8.370 nan 0.000 0.506 338 W N 1.527 122.020 121.300 -1.344 0.000 3.160 338 W HA -0.335 4.330 4.660 0.009 0.000 0.299 338 W C 0.947 177.234 176.519 -0.387 0.000 1.141 338 W CA 0.875 57.767 57.345 -0.755 0.000 0.612 338 W CB -1.764 27.445 29.460 -0.418 0.000 2.186 338 W HN 0.255 nan 8.180 nan 0.000 1.364 339 S N -0.563 114.949 115.700 -0.312 0.000 2.469 339 S HA -0.103 4.371 4.470 0.007 0.000 0.238 339 S C 1.114 175.668 174.600 -0.077 0.000 0.998 339 S CA 1.375 59.513 58.200 -0.104 0.000 0.957 339 S CB -0.076 63.097 63.200 -0.045 0.000 0.764 339 S HN 0.447 nan 8.310 nan 0.000 0.514 340 K N 0.990 121.351 120.400 -0.066 0.000 2.506 340 K HA 0.419 4.743 4.320 0.007 0.000 0.204 340 K C 0.808 177.379 176.600 -0.048 0.000 1.045 340 K CA 0.142 56.341 56.287 -0.146 0.000 1.074 340 K CB 0.890 33.059 32.500 -0.553 0.000 0.842 340 K HN 0.430 nan 8.250 nan 0.000 0.514 341 G N 2.044 110.752 108.800 -0.153 0.000 2.741 341 G HA2 -0.333 3.631 3.960 0.007 0.000 0.222 341 G HA3 -0.333 3.631 3.960 0.007 0.000 0.222 341 G C 0.471 174.945 174.900 -0.709 0.000 1.364 341 G CA 0.155 45.053 45.100 -0.336 0.000 0.866 341 G HN 0.493 nan 8.290 nan 0.000 0.555 342 H N 0.320 119.043 119.070 -0.578 0.000 2.457 342 H HA 0.075 4.636 4.556 0.008 0.000 0.294 342 H C 1.982 177.156 175.328 -0.257 0.000 1.064 342 H CA 1.881 57.612 56.048 -0.527 0.000 1.330 342 H CB -0.149 29.637 29.762 0.040 0.000 1.395 342 H HN 0.734 nan 8.280 nan 0.000 0.541 343 E N -0.020 119.694 120.200 -0.811 0.000 2.268 343 E HA -0.082 4.272 4.350 0.007 0.000 0.195 343 E C 0.514 176.759 176.600 -0.591 0.000 0.995 343 E CA 0.717 56.697 56.400 -0.699 0.000 0.836 343 E CB 0.001 29.348 29.700 -0.588 0.000 0.763 343 E HN 0.459 nan 8.360 nan 0.000 0.491 344 F N -1.048 118.639 119.950 -0.440 0.000 2.653 344 F HA 0.134 4.663 4.527 0.005 0.000 0.304 344 F C 0.327 175.642 175.800 -0.809 0.000 1.092 344 F CA -0.515 57.193 58.000 -0.488 0.000 1.279 344 F CB 0.118 38.899 39.000 -0.366 0.000 1.044 344 F HN -0.054 nan 8.300 nan 0.000 0.564 345 Y N 2.081 121.967 120.300 -0.691 0.000 2.436 345 Y HA 0.212 4.765 4.550 0.005 0.000 0.336 345 Y C 0.182 175.912 175.900 -0.283 0.000 1.049 345 Y CA -0.517 57.252 58.100 -0.552 0.000 1.294 345 Y CB 0.281 38.586 38.460 -0.258 0.000 1.179 345 Y HN -0.096 nan 8.280 nan 0.000 0.520 346 N N 9.070 127.436 118.700 -0.555 0.000 2.626 346 N HA 0.256 5.000 4.740 0.007 0.000 0.242 346 N C -2.222 172.905 175.510 -0.639 0.000 1.005 346 N CA -2.503 50.249 53.050 -0.497 0.000 0.905 346 N CB 1.306 39.632 38.487 -0.268 0.000 1.128 346 N HN 0.440 nan 8.380 nan 0.000 0.512 347 P HA -0.047 nan 4.420 nan 0.000 0.234 347 P C 0.466 177.630 177.300 -0.228 0.000 1.167 347 P CA 0.935 63.661 63.100 -0.624 0.000 0.763 347 P CB 0.624 32.083 31.700 -0.402 0.000 0.835 348 Q N -0.598 119.083 119.800 -0.199 0.000 2.378 348 Q HA 0.084 4.428 4.340 0.007 0.000 0.216 348 Q C 0.880 176.830 176.000 -0.083 0.000 0.892 348 Q CA -0.019 55.718 55.803 -0.109 0.000 0.931 348 Q CB 0.319 29.001 28.738 -0.093 0.000 1.086 348 Q HN 0.226 nan 8.270 nan 0.000 0.528 349 K N 2.137 122.484 120.400 -0.088 0.000 2.412 349 K HA 0.027 4.351 4.320 0.007 0.000 0.281 349 K C -0.197 176.385 176.600 -0.030 0.000 1.027 349 K CA 0.107 56.373 56.287 -0.034 0.000 0.989 349 K CB 0.587 33.081 32.500 -0.009 0.000 0.935 349 K HN -0.183 nan 8.250 nan 0.000 0.475 350 K N 3.079 123.447 120.400 -0.054 0.000 2.237 350 K HA 0.074 4.398 4.320 0.007 0.000 0.270 350 K C -0.413 176.030 176.600 -0.262 0.000 1.015 350 K CA -0.343 55.814 56.287 -0.216 0.000 0.949 350 K CB 0.572 32.834 32.500 -0.396 0.000 0.976 350 K HN 0.638 nan 8.250 nan 0.000 0.472 351 N N 2.260 120.761 118.700 -0.331 0.000 2.487 351 N HA 0.253 4.997 4.740 0.007 0.000 0.292 351 N C -1.237 173.939 175.510 -0.557 0.000 1.108 351 N CA -0.149 52.755 53.050 -0.243 0.000 0.956 351 N CB 1.003 39.444 38.487 -0.077 0.000 1.176 351 N HN 0.361 nan 8.380 nan 0.000 0.484 352 Y N 0.306 120.467 120.300 -0.233 0.000 2.512 352 Y HA 0.509 5.064 4.550 0.007 0.000 0.348 352 Y C 0.007 175.497 175.900 -0.683 0.000 0.990 352 Y CA -0.821 56.946 58.100 -0.556 0.000 1.033 352 Y CB 1.795 39.663 38.460 -0.986 0.000 1.259 352 Y HN 0.243 nan 8.280 nan 0.000 0.461 353 I N 3.469 123.702 120.570 -0.561 0.000 2.354 353 I HA 0.371 4.545 4.170 0.007 0.000 0.292 353 I C -1.063 174.629 176.117 -0.708 0.000 0.989 353 I CA -0.386 60.558 61.300 -0.592 0.000 1.188 353 I CB 0.901 38.583 38.000 -0.529 0.000 1.342 353 I HN 0.403 nan 8.210 nan 0.000 0.457 354 F N 6.015 125.659 119.950 -0.510 0.000 2.492 354 F HA 0.648 5.180 4.527 0.007 0.000 0.327 354 F C -0.179 175.363 175.800 -0.429 0.000 1.079 354 F CA -0.882 56.787 58.000 -0.551 0.000 0.967 354 F CB 1.603 40.057 39.000 -0.909 0.000 1.169 354 F HN 0.108 nan 8.300 nan 0.000 0.472 355 L N 2.610 123.844 121.223 0.018 0.000 2.362 355 L HA 0.691 5.035 4.340 0.007 0.000 0.271 355 L C -0.638 176.458 176.870 0.377 0.000 1.002 355 L CA -0.857 54.078 54.840 0.159 0.000 0.818 355 L CB 2.424 44.519 42.059 0.059 0.000 1.298 355 L HN 0.604 nan 8.230 nan 0.000 0.420 356 R N 1.336 122.180 120.500 0.574 0.000 2.621 356 R HA 0.367 4.711 4.340 0.007 0.000 0.284 356 R C -1.159 175.396 176.300 0.425 0.000 0.998 356 R CA -0.747 55.693 56.100 0.567 0.000 0.895 356 R CB 1.629 32.240 30.300 0.518 0.000 1.195 356 R HN 0.544 nan 8.270 nan 0.000 0.450 357 N N 2.873 121.705 118.700 0.220 0.000 2.508 357 N HA 0.142 4.886 4.740 0.007 0.000 0.253 357 N C -0.341 175.215 175.510 0.078 0.000 1.145 357 N CA 0.183 53.207 53.050 -0.044 0.000 0.973 357 N CB 1.570 39.923 38.487 -0.222 0.000 1.305 357 N HN 0.633 nan 8.380 nan 0.000 0.506 358 A N 0.888 123.778 122.820 0.117 0.000 2.503 358 A HA 0.367 4.691 4.320 0.007 0.000 0.263 358 A C 1.816 179.379 177.584 -0.035 0.000 1.258 358 A CA 0.107 52.184 52.037 0.068 0.000 0.936 358 A CB 0.143 19.154 19.000 0.018 0.000 1.070 358 A HN 0.498 nan 8.150 nan 0.000 0.522 359 A N 0.373 123.205 122.820 0.019 0.000 1.917 359 A HA -0.169 4.155 4.320 0.007 0.000 0.219 359 A C 1.844 179.393 177.584 -0.058 0.000 1.182 359 A CA 1.749 53.792 52.037 0.010 0.000 0.633 359 A CB -0.256 18.787 19.000 0.072 0.000 0.819 359 A HN 0.405 nan 8.150 nan 0.000 0.448 360 E N -0.328 119.845 120.200 -0.046 0.000 2.299 360 E HA -0.080 4.274 4.350 0.007 0.000 0.193 360 E C 1.732 178.273 176.600 -0.099 0.000 0.998 360 E CA 0.707 57.059 56.400 -0.079 0.000 0.851 360 E CB -0.207 29.465 29.700 -0.048 0.000 0.795 360 E HN 0.780 nan 8.360 nan 0.000 0.492 361 E N 0.256 120.421 120.200 -0.058 0.000 2.268 361 E HA -0.069 4.285 4.350 0.007 0.000 0.195 361 E C 1.453 177.990 176.600 -0.105 0.000 0.995 361 E CA 0.440 56.840 56.400 -0.001 0.000 0.836 361 E CB 0.117 29.931 29.700 0.191 0.000 0.763 361 E HN 0.136 nan 8.360 nan 0.000 0.491 362 L N 0.369 121.427 121.223 -0.274 0.000 2.640 362 L HA 0.123 4.467 4.340 0.007 0.000 0.230 362 L C 0.650 177.311 176.870 -0.348 0.000 1.123 362 L CA -0.008 54.620 54.840 -0.353 0.000 0.900 362 L CB 0.421 42.163 42.059 -0.527 0.000 1.146 362 L HN -0.157 nan 8.230 nan 0.000 0.484 363 K N 1.976 122.118 120.400 -0.430 0.000 2.264 363 K HA 0.332 4.656 4.320 0.007 0.000 0.277 363 K C -2.381 173.997 176.600 -0.371 0.000 1.067 363 K CA -1.833 54.022 56.287 -0.720 0.000 0.900 363 K CB 1.148 33.144 32.500 -0.840 0.000 1.124 363 K HN -0.192 nan 8.250 nan 0.000 0.469 364 P HA 0.054 nan 4.420 nan 0.000 0.271 364 P C -0.624 176.584 177.300 -0.152 0.000 1.216 364 P CA -0.222 62.779 63.100 -0.165 0.000 0.771 364 P CB 0.741 32.374 31.700 -0.112 0.000 0.864 365 R N 0.000 120.432 120.500 -0.113 0.000 2.786 365 R HA 0.000 4.344 4.340 0.007 0.000 0.208 365 R CA 0.000 56.044 56.100 -0.094 0.000 0.921 365 R CB 0.000 30.255 30.300 -0.076 0.000 0.687 365 R HN 0.000 nan 8.270 nan 0.000 0.535