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 3pwt_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKALVIVESP AKAKTINKYL GSDYVVKSSV GHIRDLPTXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX DERGALVNRM GVDPWHNWEA HYEVLPGKEK VVSELKQLAE DATA SEQUENCE KADHIYLATN LDREGEAIAW HLREVIGGDD ARYSRVVFNE ITKNAIRQAF DATA SEQUENCE NKPGELNIDR VNAQQARRFM DRVVGYMVSP LLWKKIARGL SAGRVQSVAV DATA SEQUENCE RLVVEREREI KAFVPEEFWE VDASTTTPSG EALALQVTHQ NDKPFRPVNK DATA SEQUENCE EQTQAAVSLL EKARYSVLER EDKPTTSKPG APFITSTLQQ AASTRLGFGV DATA SEQUENCE KKTMMMAQRL YEAGYITYMR TDSTNLSQDA VNMVRGYISD NFGKKYLPES DATA SEQUENCE PNQYAXXXXX XXAHEAIRPS DVNVMAESLK DMEADAQKLY QLIWRQFVAC DATA SEQUENCE QMTPAKYDST TLTVGAGDFR LKARGRILRF DGWTKVMPAL RXXXEDRILP DATA SEQUENCE AVNKGDALTL VELTPAQHFT KPPARFSEAS LVKELEKRGI GRPSTYASII DATA SEQUENCE STIQDRGYVR VENRRFYAEK MGEIVTDRLE ENFRELMNYD FTAQMENSLD DATA SEQUENCE QVANHEAEWK AVLDHFFSDF TQQLDKAEKD PEEGGMRPNQ MVLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 2 G C 0.000 174.890 174.900 -0.017 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 K N -0.278 120.113 120.400 -0.014 0.000 2.488 3 K HA 0.775 5.085 4.320 -0.015 0.000 0.255 3 K C 0.252 176.864 176.600 0.020 0.000 1.036 3 K CA 0.014 56.286 56.287 -0.026 0.000 0.990 3 K CB 0.744 33.228 32.500 -0.027 0.000 1.304 3 K HN 0.879 nan 8.250 nan 0.000 0.505 4 A N 0.750 123.598 122.820 0.048 0.000 2.317 4 A HA 0.501 4.812 4.320 -0.015 0.000 0.327 4 A C -0.942 176.816 177.584 0.290 0.000 1.178 4 A CA -0.611 51.559 52.037 0.222 0.000 0.817 4 A CB 0.552 19.812 19.000 0.433 0.000 1.189 4 A HN 0.450 nan 8.150 nan 0.000 0.489 5 L N 3.244 124.617 121.223 0.250 0.000 2.289 5 L HA 0.651 4.982 4.340 -0.015 0.000 0.285 5 L C -0.814 176.251 176.870 0.326 0.000 1.049 5 L CA -0.007 54.962 54.840 0.215 0.000 0.804 5 L CB 1.531 43.648 42.059 0.097 0.000 1.195 5 L HN 0.391 nan 8.230 nan 0.000 0.428 6 V N 6.795 126.888 119.914 0.297 0.000 2.444 6 V HA 0.480 4.590 4.120 -0.015 0.000 0.294 6 V C -0.026 176.190 176.094 0.203 0.000 1.022 6 V CA -0.467 62.028 62.300 0.325 0.000 0.850 6 V CB 1.508 33.500 31.823 0.281 0.000 0.992 6 V HN 0.604 nan 8.190 nan 0.000 0.426 7 I N 5.861 126.546 120.570 0.191 0.000 2.404 7 I HA 0.683 4.843 4.170 -0.015 0.000 0.293 7 I C -0.163 176.026 176.117 0.119 0.000 0.992 7 I CA -0.811 60.564 61.300 0.126 0.000 1.149 7 I CB 1.892 39.952 38.000 0.100 0.000 1.315 7 I HN 0.521 nan 8.210 nan 0.000 0.446 8 V N 1.823 121.793 119.914 0.093 0.000 3.126 8 V HA 0.510 4.621 4.120 -0.015 0.000 0.314 8 V C 0.260 176.388 176.094 0.055 0.000 1.138 8 V CA -0.619 61.735 62.300 0.091 0.000 1.034 8 V CB 1.819 33.703 31.823 0.102 0.000 1.075 8 V HN 0.724 nan 8.190 nan 0.000 0.442 9 E N 1.333 121.565 120.200 0.053 0.000 2.371 9 E HA 0.192 4.533 4.350 -0.015 0.000 0.194 9 E C 0.687 177.314 176.600 0.044 0.000 1.012 9 E CA 0.961 57.380 56.400 0.031 0.000 0.860 9 E CB 0.122 29.834 29.700 0.021 0.000 0.811 9 E HN 0.963 nan 8.360 nan 0.000 0.502 10 S N -2.007 113.723 115.700 0.050 0.000 2.570 10 S HA 0.374 4.835 4.470 -0.015 0.000 0.270 10 S C -2.490 172.125 174.600 0.025 0.000 1.149 10 S CA -1.517 56.708 58.200 0.043 0.000 0.837 10 S CB 1.836 65.070 63.200 0.056 0.000 1.124 10 S HN -0.323 nan 8.310 nan 0.000 0.465 11 P HA -0.012 nan 4.420 nan 0.000 0.215 11 P C 1.645 178.936 177.300 -0.015 0.000 1.153 11 P CA 2.162 65.262 63.100 0.000 0.000 0.853 11 P CB -0.169 31.532 31.700 0.002 0.000 0.788 12 A N 0.036 122.849 122.820 -0.011 0.000 1.883 12 A HA -0.244 4.067 4.320 -0.015 0.000 0.217 12 A C 2.149 179.697 177.584 -0.061 0.000 1.186 12 A CA 1.864 53.881 52.037 -0.034 0.000 0.624 12 A CB -1.136 17.854 19.000 -0.016 0.000 0.822 12 A HN 0.114 nan 8.150 nan 0.000 0.444 13 K N -0.498 119.879 120.400 -0.039 0.000 2.097 13 K HA -0.077 4.234 4.320 -0.015 0.000 0.206 13 K C 2.339 178.902 176.600 -0.061 0.000 1.049 13 K CA 1.037 57.290 56.287 -0.057 0.000 0.933 13 K CB -0.338 32.171 32.500 0.014 0.000 0.717 13 K HN 0.457 nan 8.250 nan 0.000 0.442 14 A N 2.015 124.815 122.820 -0.034 0.000 1.883 14 A HA -0.259 4.052 4.320 -0.015 0.000 0.217 14 A C 2.075 179.611 177.584 -0.081 0.000 1.186 14 A CA 1.925 53.938 52.037 -0.040 0.000 0.624 14 A CB -0.453 18.536 19.000 -0.018 0.000 0.822 14 A HN 0.265 nan 8.150 nan 0.000 0.444 15 K N -1.037 119.310 120.400 -0.088 0.000 2.002 15 K HA -0.148 4.163 4.320 -0.015 0.000 0.209 15 K C 2.071 178.566 176.600 -0.175 0.000 1.048 15 K CA 1.994 58.212 56.287 -0.116 0.000 0.930 15 K CB -0.457 31.984 32.500 -0.098 0.000 0.714 15 K HN 0.444 nan 8.250 nan 0.000 0.438 16 T N 1.723 116.167 114.554 -0.183 0.000 2.684 16 T HA -0.164 4.177 4.350 -0.015 0.000 0.267 16 T C 1.824 176.357 174.700 -0.279 0.000 1.036 16 T CA 1.551 63.508 62.100 -0.238 0.000 1.148 16 T CB -0.210 68.532 68.868 -0.210 0.000 0.863 16 T HN 0.297 nan 8.240 nan 0.000 0.436 17 I N 1.154 121.602 120.570 -0.204 0.000 2.493 17 I HA -0.148 4.013 4.170 -0.015 0.000 0.254 17 I C 2.241 178.204 176.117 -0.256 0.000 1.160 17 I CA 0.923 62.107 61.300 -0.193 0.000 1.445 17 I CB -0.115 37.779 38.000 -0.176 0.000 1.086 17 I HN 0.135 nan 8.210 nan 0.000 0.433 18 N N 1.322 119.878 118.700 -0.240 0.000 2.289 18 N HA -0.193 4.537 4.740 -0.015 0.000 0.184 18 N C 1.524 176.861 175.510 -0.288 0.000 1.016 18 N CA 1.109 54.028 53.050 -0.218 0.000 0.872 18 N CB -0.051 38.342 38.487 -0.157 0.000 0.973 18 N HN 0.464 nan 8.380 nan 0.000 0.433 19 K N -0.481 119.642 120.400 -0.463 0.000 2.362 19 K HA -0.092 4.219 4.320 -0.015 0.000 0.200 19 K C 0.431 176.632 176.600 -0.664 0.000 1.046 19 K CA 0.810 56.724 56.287 -0.621 0.000 0.952 19 K CB 0.065 32.026 32.500 -0.898 0.000 0.753 19 K HN 0.302 nan 8.250 nan 0.000 0.466 20 Y N 0.042 120.226 120.300 -0.193 0.000 2.531 20 Y HA 0.301 4.841 4.550 -0.016 0.000 0.249 20 Y C 0.084 175.813 175.900 -0.285 0.000 1.168 20 Y CA -0.406 57.565 58.100 -0.215 0.000 1.226 20 Y CB 0.418 38.734 38.460 -0.241 0.000 1.177 20 Y HN -0.177 nan 8.280 nan 0.000 0.527 21 L N 0.149 121.249 121.223 -0.205 0.000 2.325 21 L HA 0.630 4.961 4.340 -0.015 0.000 0.281 21 L C 0.968 177.829 176.870 -0.015 0.000 1.004 21 L CA -0.961 53.712 54.840 -0.278 0.000 0.823 21 L CB 1.550 43.303 42.059 -0.509 0.000 1.236 21 L HN 0.211 nan 8.230 nan 0.000 0.415 22 G N 0.808 109.697 108.800 0.149 0.000 2.661 22 G HA2 0.034 3.985 3.960 -0.015 0.000 0.272 22 G HA3 0.034 3.985 3.960 -0.015 0.000 0.272 22 G C 1.052 176.016 174.900 0.107 0.000 1.296 22 G CA 0.230 45.401 45.100 0.118 0.000 0.998 22 G HN 0.760 nan 8.290 nan 0.000 0.553 23 S N -0.687 115.028 115.700 0.025 0.000 2.474 23 S HA -0.115 4.346 4.470 -0.015 0.000 0.235 23 S C 1.384 175.964 174.600 -0.034 0.000 0.997 23 S CA 1.390 59.590 58.200 0.000 0.000 0.949 23 S CB -0.098 63.093 63.200 -0.015 0.000 0.766 23 S HN 0.701 nan 8.310 nan 0.000 0.517 24 D N -0.340 119.992 120.400 -0.113 0.000 2.324 24 D HA 0.014 4.645 4.640 -0.015 0.000 0.235 24 D C -0.407 175.661 176.300 -0.388 0.000 1.095 24 D CA -0.009 53.840 54.000 -0.252 0.000 0.871 24 D CB -0.332 40.265 40.800 -0.339 0.000 0.906 24 D HN 0.446 nan 8.370 nan 0.000 0.522 25 Y N -0.519 119.771 120.300 -0.016 0.000 2.524 25 Y HA 0.468 5.009 4.550 -0.015 0.000 0.344 25 Y C -0.090 175.808 175.900 -0.002 0.000 1.012 25 Y CA -1.285 56.812 58.100 -0.005 0.000 1.068 25 Y CB 2.535 40.944 38.460 -0.085 0.000 1.249 25 Y HN -0.319 nan 8.280 nan 0.000 0.468 26 V N 3.296 123.335 119.914 0.207 0.000 2.398 26 V HA 0.307 4.418 4.120 -0.015 0.000 0.282 26 V C -0.752 175.409 176.094 0.112 0.000 1.014 26 V CA -0.878 61.492 62.300 0.115 0.000 0.838 26 V CB 1.093 32.967 31.823 0.085 0.000 1.018 26 V HN 0.541 nan 8.190 nan 0.000 0.432 27 V N 4.445 124.399 119.914 0.067 0.000 2.583 27 V HA 0.579 4.689 4.120 -0.015 0.000 0.287 27 V C 0.049 176.167 176.094 0.041 0.000 1.051 27 V CA -0.274 62.055 62.300 0.048 0.000 1.010 27 V CB 1.579 33.399 31.823 -0.005 0.000 0.988 27 V HN 0.824 nan 8.190 nan 0.000 0.478 28 K N 3.199 123.631 120.400 0.053 0.000 2.535 28 K HA 0.511 4.822 4.320 -0.015 0.000 0.251 28 K C -0.494 176.132 176.600 0.043 0.000 0.942 28 K CA -0.247 56.065 56.287 0.041 0.000 0.798 28 K CB 2.070 34.597 32.500 0.045 0.000 1.267 28 K HN 0.791 nan 8.250 nan 0.000 0.434 29 S N 1.423 117.141 115.700 0.031 0.000 2.541 29 S HA 0.292 4.753 4.470 -0.015 0.000 0.283 29 S C 0.617 175.233 174.600 0.027 0.000 1.196 29 S CA 0.002 58.221 58.200 0.031 0.000 1.062 29 S CB 1.438 64.653 63.200 0.024 0.000 1.009 29 S HN 0.677 nan 8.310 nan 0.000 0.502 30 S N 1.390 117.105 115.700 0.025 0.000 2.558 30 S HA 0.134 4.595 4.470 -0.015 0.000 0.217 30 S C 0.428 175.040 174.600 0.021 0.000 0.975 30 S CA 0.084 58.295 58.200 0.018 0.000 0.912 30 S CB -0.860 62.343 63.200 0.006 0.000 0.776 30 S HN 1.461 nan 8.310 nan 0.000 0.526 31 V N 1.696 121.626 119.914 0.027 0.000 5.775 31 V HA 0.052 4.163 4.120 -0.015 0.000 0.276 31 V C 1.057 177.181 176.094 0.049 0.000 0.650 31 V CA 0.577 62.898 62.300 0.035 0.000 0.954 31 V CB -2.443 29.397 31.823 0.029 0.000 1.077 31 V HN 1.449 nan 8.190 nan 0.000 0.455 32 G N 2.374 111.211 108.800 0.063 0.000 2.796 32 G HA2 -0.160 3.791 3.960 -0.015 0.000 0.226 32 G HA3 -0.160 3.791 3.960 -0.015 0.000 0.226 32 G C -0.457 174.505 174.900 0.103 0.000 1.381 32 G CA 0.175 45.349 45.100 0.124 0.000 0.867 32 G HN 1.565 nan 8.290 nan 0.000 0.552 33 H N -0.444 118.623 119.070 -0.005 0.000 2.972 33 H HA 0.271 4.818 4.556 -0.015 0.000 0.343 33 H C 1.692 176.986 175.328 -0.056 0.000 1.054 33 H CA 0.184 56.210 56.048 -0.037 0.000 1.412 33 H CB 0.497 30.226 29.762 -0.056 0.000 1.385 33 H HN 0.405 nan 8.280 nan 0.000 0.600 34 I N 0.923 121.498 120.570 0.009 0.000 2.628 34 I HA 0.087 4.248 4.170 -0.015 0.000 0.255 34 I C 0.933 177.009 176.117 -0.069 0.000 1.119 34 I CA 1.020 62.304 61.300 -0.026 0.000 1.448 34 I CB -0.187 37.789 38.000 -0.042 0.000 1.133 34 I HN 0.458 nan 8.210 nan 0.000 0.438 35 R N 0.317 120.711 120.500 -0.178 0.000 2.854 35 R HA 0.527 4.858 4.340 -0.015 0.000 0.271 35 R C -1.099 174.971 176.300 -0.382 0.000 0.994 35 R CA -0.593 55.349 56.100 -0.264 0.000 0.945 35 R CB 2.681 32.784 30.300 -0.329 0.000 1.194 35 R HN -0.022 nan 8.270 nan 0.000 0.476 36 D N 0.241 120.550 120.400 -0.152 0.000 2.808 36 D HA 0.196 4.826 4.640 -0.015 0.000 0.294 36 D C -0.867 175.561 176.300 0.214 0.000 1.278 36 D CA -0.550 53.456 54.000 0.011 0.000 0.756 36 D CB 1.165 41.951 40.800 -0.024 0.000 1.271 36 D HN 0.233 nan 8.370 nan 0.000 0.425 37 L N 1.133 122.516 121.223 0.268 0.000 2.476 37 L HA 0.267 4.598 4.340 -0.015 0.000 0.264 37 L C -1.715 175.197 176.870 0.070 0.000 1.224 37 L CA -1.192 53.738 54.840 0.151 0.000 0.821 37 L CB -0.106 42.011 42.059 0.097 0.000 1.101 37 L HN 0.249 nan 8.230 nan 0.000 0.488 38 P HA -0.013 nan 4.420 nan 0.000 0.264 38 P C -0.296 177.053 177.300 0.082 0.000 1.179 38 P CA 0.469 63.603 63.100 0.057 0.000 0.763 38 P CB 0.299 32.038 31.700 0.064 0.000 0.806 63 E N 1.060 120.650 120.200 -1.016 0.000 2.393 63 E HA 0.538 4.879 4.350 -0.015 0.000 0.278 63 E C -1.754 174.476 176.600 -0.616 0.000 1.171 63 E CA -0.728 54.845 56.400 -1.379 0.000 0.904 63 E CB 1.991 31.092 29.700 -0.999 0.000 1.309 63 E HN 0.194 nan 8.360 nan 0.000 0.423 64 R N 0.049 120.294 120.500 -0.425 0.000 2.508 64 R HA 0.541 4.872 4.340 -0.015 0.000 0.283 64 R C 0.686 176.940 176.300 -0.076 0.000 1.120 64 R CA 0.423 56.421 56.100 -0.171 0.000 0.958 64 R CB 1.220 31.469 30.300 -0.085 0.000 1.215 64 R HN 0.767 nan 8.270 nan 0.000 0.427 65 G N 2.051 110.806 108.800 -0.075 0.000 2.418 65 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.217 65 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.217 65 G C 1.118 176.008 174.900 -0.017 0.000 1.158 65 G CA 0.873 45.939 45.100 -0.057 0.000 0.771 65 G HN 0.688 nan 8.290 nan 0.000 0.545 66 A N 0.302 123.123 122.820 0.002 0.000 1.933 66 A HA 0.087 4.398 4.320 -0.015 0.000 0.218 66 A C 2.376 180.004 177.584 0.074 0.000 1.175 66 A CA 1.364 53.422 52.037 0.035 0.000 0.628 66 A CB -0.386 18.638 19.000 0.040 0.000 0.814 66 A HN 0.385 nan 8.150 nan 0.000 0.444 67 L N -0.374 120.903 121.223 0.090 0.000 2.027 67 L HA -0.126 4.204 4.340 -0.015 0.000 0.206 67 L C 2.476 179.426 176.870 0.134 0.000 1.074 67 L CA 1.304 56.236 54.840 0.153 0.000 0.745 67 L CB -0.221 41.955 42.059 0.194 0.000 0.898 67 L HN 0.259 nan 8.230 nan 0.000 0.433 68 V N 0.181 120.153 119.914 0.097 0.000 2.343 68 V HA -0.326 3.785 4.120 -0.015 0.000 0.247 68 V C 2.047 178.131 176.094 -0.017 0.000 1.051 68 V CA 2.261 64.580 62.300 0.032 0.000 1.036 68 V CB -0.894 30.931 31.823 0.003 0.000 0.654 68 V HN 0.538 nan 8.190 nan 0.000 0.451 69 N N -0.302 118.397 118.700 -0.001 0.000 2.166 69 N HA -0.153 4.578 4.740 -0.015 0.000 0.186 69 N C 2.077 177.614 175.510 0.046 0.000 1.019 69 N CA 1.080 54.131 53.050 0.001 0.000 0.856 69 N CB -0.103 38.386 38.487 0.004 0.000 0.993 69 N HN 0.476 nan 8.380 nan 0.000 0.426 70 R N 0.577 121.133 120.500 0.092 0.000 2.073 70 R HA 0.043 4.374 4.340 -0.015 0.000 0.229 70 R C 2.282 178.623 176.300 0.068 0.000 1.120 70 R CA 0.987 57.191 56.100 0.172 0.000 0.967 70 R CB -0.163 30.321 30.300 0.307 0.000 0.862 70 R HN 0.274 nan 8.270 nan 0.000 0.436 71 M N -0.840 118.718 119.600 -0.069 0.000 2.117 71 M HA -0.023 4.448 4.480 -0.015 0.000 0.262 71 M C 1.473 177.601 176.300 -0.286 0.000 1.065 71 M CA 1.773 56.846 55.300 -0.379 0.000 1.114 71 M CB -0.097 32.338 32.600 -0.276 0.000 1.361 71 M HN 0.563 nan 8.290 nan 0.000 0.408 72 G N 0.377 109.077 108.800 -0.166 0.000 2.175 72 G HA2 -0.195 3.756 3.960 -0.015 0.000 0.244 72 G HA3 -0.195 3.756 3.960 -0.015 0.000 0.244 72 G C -0.072 174.671 174.900 -0.263 0.000 0.982 72 G CA 0.136 45.150 45.100 -0.144 0.000 0.641 72 G HN 0.430 nan 8.290 nan 0.000 0.527 73 V N 0.092 119.809 119.914 -0.329 0.000 2.925 73 V HA 0.739 4.850 4.120 -0.015 0.000 0.311 73 V C -1.683 174.213 176.094 -0.330 0.000 1.104 73 V CA -0.506 61.525 62.300 -0.448 0.000 0.954 73 V CB 2.216 33.542 31.823 -0.828 0.000 1.022 73 V HN 0.203 nan 8.190 nan 0.000 0.427 74 D N 5.598 125.802 120.400 -0.328 0.000 2.446 74 D HA 0.494 5.125 4.640 -0.015 0.000 0.251 74 D C -2.143 173.731 176.300 -0.709 0.000 1.137 74 D CA -1.906 51.897 54.000 -0.327 0.000 0.890 74 D CB 2.397 43.088 40.800 -0.181 0.000 1.071 74 D HN 0.262 nan 8.370 nan 0.000 0.528 75 P HA -0.011 nan 4.420 nan 0.000 0.222 75 P C 0.998 177.301 177.300 -1.663 0.000 1.147 75 P CA 0.714 62.383 63.100 -2.386 0.000 0.790 75 P CB 0.167 30.075 31.700 -2.987 0.000 0.780 76 W N -2.278 118.689 121.300 -0.555 0.000 3.077 76 W HA 0.125 4.776 4.660 -0.016 0.000 0.266 76 W C 0.281 176.687 176.519 -0.190 0.000 1.300 76 W CA 0.472 57.676 57.345 -0.235 0.000 1.586 76 W CB -0.448 29.000 29.460 -0.019 0.000 1.103 76 W HN 0.170 nan 8.180 nan 0.000 0.652 77 H N 0.392 119.344 119.070 -0.196 0.000 2.500 77 H HA 0.160 4.706 4.556 -0.015 0.000 0.243 77 H C 0.382 175.599 175.328 -0.186 0.000 1.318 77 H CA -0.384 55.585 56.048 -0.132 0.000 1.077 77 H CB -0.696 29.025 29.762 -0.069 0.000 1.748 77 H HN 0.013 nan 8.280 nan 0.000 0.556 78 N N 0.857 119.427 118.700 -0.217 0.000 2.725 78 N HA -0.241 4.489 4.740 -0.015 0.000 0.249 78 N C -0.818 174.668 175.510 -0.039 0.000 1.103 78 N CA 0.529 53.499 53.050 -0.132 0.000 0.707 78 N CB -0.533 37.950 38.487 -0.007 0.000 1.043 78 N HN 0.722 nan 8.380 nan 0.000 0.553 79 W N -1.034 120.191 121.300 -0.124 0.000 4.435 79 W HA -0.214 4.437 4.660 -0.016 0.000 0.351 79 W C 0.486 177.011 176.519 0.011 0.000 1.319 79 W CA 0.700 57.982 57.345 -0.105 0.000 0.791 79 W CB -2.018 27.372 29.460 -0.117 0.000 2.419 79 W HN 0.345 nan 8.180 nan 0.000 1.406 80 E N 1.357 121.605 120.200 0.080 0.000 2.415 80 E HA 0.428 4.769 4.350 -0.015 0.000 0.263 80 E C 0.618 177.237 176.600 0.032 0.000 0.995 80 E CA 0.615 57.081 56.400 0.110 0.000 0.915 80 E CB 0.547 30.284 29.700 0.061 0.000 0.951 80 E HN 0.225 nan 8.360 nan 0.000 0.449 81 A N 4.264 127.127 122.820 0.072 0.000 2.354 81 A HA 0.405 4.716 4.320 -0.015 0.000 0.321 81 A C -1.349 176.158 177.584 -0.128 0.000 1.125 81 A CA -0.645 51.301 52.037 -0.151 0.000 0.799 81 A CB 1.232 20.084 19.000 -0.246 0.000 1.293 81 A HN 0.802 nan 8.150 nan 0.000 0.452 82 H N 0.804 119.670 119.070 -0.340 0.000 2.541 82 H HA 0.533 5.079 4.556 -0.015 0.000 0.246 82 H C -1.640 173.595 175.328 -0.155 0.000 1.341 82 H CA -0.526 55.415 56.048 -0.178 0.000 1.469 82 H CB -0.468 29.232 29.762 -0.103 0.000 1.472 82 H HN 0.521 nan 8.280 nan 0.000 0.503 83 Y N 1.541 121.827 120.300 -0.024 0.000 2.326 83 Y HA 0.286 4.826 4.550 -0.016 0.000 0.333 83 Y C 0.719 176.491 175.900 -0.214 0.000 1.240 83 Y CA -0.368 57.708 58.100 -0.041 0.000 1.365 83 Y CB 0.815 39.339 38.460 0.106 0.000 1.289 83 Y HN 0.569 nan 8.280 nan 0.000 0.548 84 E N -0.487 119.717 120.200 0.008 0.000 2.343 84 E HA 0.470 4.810 4.350 -0.015 0.000 0.278 84 E C -1.723 174.858 176.600 -0.031 0.000 0.910 84 E CA -1.255 55.103 56.400 -0.069 0.000 0.757 84 E CB 2.099 31.735 29.700 -0.107 0.000 1.218 84 E HN 0.399 nan 8.360 nan 0.000 0.435 85 V N 4.264 124.157 119.914 -0.034 0.000 2.617 85 V HA 0.018 4.129 4.120 -0.015 0.000 0.304 85 V C 0.109 176.193 176.094 -0.016 0.000 1.040 85 V CA 0.256 62.539 62.300 -0.028 0.000 1.149 85 V CB -0.085 31.726 31.823 -0.020 0.000 0.914 85 V HN 0.612 nan 8.190 nan 0.000 0.487 86 L N 8.040 129.254 121.223 -0.014 0.000 2.473 86 L HA 0.276 4.606 4.340 -0.015 0.000 0.268 86 L C -1.959 174.912 176.870 0.003 0.000 1.215 86 L CA -1.537 53.301 54.840 -0.002 0.000 0.823 86 L CB -0.033 42.028 42.059 0.002 0.000 1.099 86 L HN 0.509 nan 8.230 nan 0.000 0.483 87 P HA -0.007 nan 4.420 nan 0.000 0.262 87 P C 0.647 177.953 177.300 0.009 0.000 1.182 87 P CA 0.890 63.995 63.100 0.009 0.000 0.761 87 P CB 0.572 32.279 31.700 0.011 0.000 0.795 88 G N 2.712 111.517 108.800 0.008 0.000 2.189 88 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.267 88 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.267 88 G C 1.022 175.926 174.900 0.008 0.000 0.975 88 G CA 0.116 45.221 45.100 0.008 0.000 0.644 88 G HN 0.489 nan 8.290 nan 0.000 0.537 89 K N 0.205 120.609 120.400 0.007 0.000 2.393 89 K HA 0.179 4.489 4.320 -0.015 0.000 0.193 89 K C 1.964 178.565 176.600 0.002 0.000 1.026 89 K CA 1.003 57.293 56.287 0.005 0.000 1.064 89 K CB 0.102 32.604 32.500 0.003 0.000 0.833 89 K HN 0.536 nan 8.250 nan 0.000 0.521 90 E N 1.428 121.629 120.200 0.002 0.000 2.171 90 E HA -0.175 4.166 4.350 -0.015 0.000 0.197 90 E C 1.556 178.158 176.600 0.003 0.000 0.997 90 E CA 1.348 57.749 56.400 0.001 0.000 0.810 90 E CB -0.148 29.555 29.700 0.003 0.000 0.738 90 E HN 0.291 nan 8.360 nan 0.000 0.467 91 K N 0.416 120.819 120.400 0.004 0.000 2.062 91 K HA -0.034 4.277 4.320 -0.015 0.000 0.205 91 K C 2.178 178.781 176.600 0.006 0.000 1.051 91 K CA 1.226 57.516 56.287 0.005 0.000 0.941 91 K CB -0.168 32.335 32.500 0.006 0.000 0.719 91 K HN -0.010 nan 8.250 nan 0.000 0.440 92 V N 1.530 121.448 119.914 0.006 0.000 2.332 92 V HA -0.228 3.883 4.120 -0.015 0.000 0.248 92 V C 2.334 178.431 176.094 0.006 0.000 1.055 92 V CA 1.499 63.803 62.300 0.007 0.000 1.038 92 V CB -0.513 31.315 31.823 0.008 0.000 0.651 92 V HN 0.076 nan 8.190 nan 0.000 0.450 93 V N 0.052 119.968 119.914 0.002 0.000 2.295 93 V HA -0.254 3.857 4.120 -0.015 0.000 0.246 93 V C 2.576 178.672 176.094 0.004 0.000 1.049 93 V CA 2.367 64.667 62.300 -0.000 0.000 1.024 93 V CB -0.792 31.027 31.823 -0.006 0.000 0.648 93 V HN 0.570 nan 8.190 nan 0.000 0.447 94 S N -0.683 115.020 115.700 0.004 0.000 2.359 94 S HA -0.278 4.183 4.470 -0.015 0.000 0.224 94 S C 2.016 176.620 174.600 0.007 0.000 1.035 94 S CA 1.861 60.064 58.200 0.005 0.000 1.018 94 S CB -0.329 62.874 63.200 0.005 0.000 0.876 94 S HN 0.718 nan 8.310 nan 0.000 0.448 95 E N 0.773 120.978 120.200 0.008 0.000 2.110 95 E HA -0.103 4.237 4.350 -0.015 0.000 0.193 95 E C 1.951 178.559 176.600 0.013 0.000 0.988 95 E CA 0.762 57.168 56.400 0.010 0.000 0.804 95 E CB -0.115 29.591 29.700 0.010 0.000 0.745 95 E HN 0.430 nan 8.360 nan 0.000 0.458 96 L N 0.433 121.665 121.223 0.015 0.000 2.056 96 L HA -0.185 4.146 4.340 -0.015 0.000 0.207 96 L C 2.539 179.420 176.870 0.019 0.000 1.078 96 L CA 1.232 56.084 54.840 0.021 0.000 0.749 96 L CB -0.305 41.767 42.059 0.022 0.000 0.901 96 L HN 0.051 nan 8.230 nan 0.000 0.433 97 K N 0.164 120.572 120.400 0.014 0.000 2.026 97 K HA -0.237 4.074 4.320 -0.015 0.000 0.208 97 K C 2.132 178.735 176.600 0.006 0.000 1.048 97 K CA 1.844 58.137 56.287 0.011 0.000 0.929 97 K CB -0.233 32.272 32.500 0.008 0.000 0.713 97 K HN 0.472 nan 8.250 nan 0.000 0.439 98 Q N 0.832 120.636 119.800 0.006 0.000 2.226 98 Q HA -0.131 4.200 4.340 -0.015 0.000 0.204 98 Q C 1.929 177.931 176.000 0.004 0.000 0.975 98 Q CA 1.213 57.019 55.803 0.004 0.000 0.866 98 Q CB -0.271 28.470 28.738 0.005 0.000 0.915 98 Q HN 0.297 nan 8.270 nan 0.000 0.440 99 L N 0.430 121.658 121.223 0.008 0.000 2.131 99 L HA 0.024 4.355 4.340 -0.015 0.000 0.206 99 L C 2.660 179.532 176.870 0.004 0.000 1.087 99 L CA 0.639 55.486 54.840 0.012 0.000 0.767 99 L CB -0.482 41.590 42.059 0.022 0.000 0.917 99 L HN 0.334 nan 8.230 nan 0.000 0.441 100 A N 0.986 123.805 122.820 -0.002 0.000 1.902 100 A HA -0.231 4.080 4.320 -0.015 0.000 0.217 100 A C 2.186 179.747 177.584 -0.038 0.000 1.181 100 A CA 1.759 53.780 52.037 -0.027 0.000 0.623 100 A CB -0.487 18.499 19.000 -0.022 0.000 0.818 100 A HN 0.614 nan 8.150 nan 0.000 0.443 101 E N 0.327 120.514 120.200 -0.022 0.000 2.077 101 E HA -0.219 4.122 4.350 -0.015 0.000 0.193 101 E C 1.499 178.087 176.600 -0.019 0.000 0.989 101 E CA 1.438 57.825 56.400 -0.021 0.000 0.800 101 E CB -0.361 29.332 29.700 -0.011 0.000 0.746 101 E HN 0.574 nan 8.360 nan 0.000 0.452 102 K N 0.684 121.077 120.400 -0.012 0.000 2.525 102 K HA 0.194 4.505 4.320 -0.015 0.000 0.192 102 K C 0.216 176.812 176.600 -0.007 0.000 1.029 102 K CA 0.286 56.569 56.287 -0.008 0.000 1.029 102 K CB 0.482 32.981 32.500 -0.002 0.000 0.814 102 K HN 0.156 nan 8.250 nan 0.000 0.503 103 A N 1.044 123.856 122.820 -0.014 0.000 2.312 103 A HA 0.127 4.438 4.320 -0.015 0.000 0.326 103 A C 0.184 177.754 177.584 -0.022 0.000 1.172 103 A CA -0.581 51.451 52.037 -0.008 0.000 0.821 103 A CB 1.025 20.021 19.000 -0.007 0.000 1.166 103 A HN 0.100 nan 8.150 nan 0.000 0.493 104 D N -0.297 120.105 120.400 0.003 0.000 2.194 104 D HA 0.010 4.641 4.640 -0.015 0.000 0.204 104 D C 0.387 176.708 176.300 0.035 0.000 0.964 104 D CA 1.653 55.658 54.000 0.009 0.000 0.846 104 D CB 0.098 40.908 40.800 0.017 0.000 0.962 104 D HN 0.692 nan 8.370 nan 0.000 0.490 105 H N -1.684 117.314 119.070 -0.120 0.000 3.016 105 H HA 0.506 5.053 4.556 -0.015 0.000 0.362 105 H C -1.456 173.705 175.328 -0.279 0.000 1.233 105 H CA -0.886 55.015 56.048 -0.246 0.000 1.124 105 H CB 1.195 30.786 29.762 -0.284 0.000 1.850 105 H HN -0.151 nan 8.280 nan 0.000 0.549 106 I N 3.749 123.759 120.570 -0.933 0.000 2.418 106 I HA 0.211 4.372 4.170 -0.015 0.000 0.287 106 I C -1.088 174.703 176.117 -0.543 0.000 1.008 106 I CA -0.698 60.264 61.300 -0.563 0.000 1.104 106 I CB 1.197 38.851 38.000 -0.578 0.000 1.264 106 I HN 0.469 nan 8.210 nan 0.000 0.438 107 Y N 6.219 126.533 120.300 0.023 0.000 2.342 107 Y HA 0.442 4.982 4.550 -0.015 0.000 0.338 107 Y C -0.055 175.893 175.900 0.079 0.000 0.965 107 Y CA -0.642 57.501 58.100 0.071 0.000 1.159 107 Y CB 1.278 39.864 38.460 0.210 0.000 1.157 107 Y HN 0.345 nan 8.280 nan 0.000 0.486 108 L N 4.191 125.512 121.223 0.165 0.000 2.282 108 L HA 0.450 4.781 4.340 -0.015 0.000 0.287 108 L C 0.561 177.472 176.870 0.069 0.000 1.075 108 L CA -0.468 54.433 54.840 0.102 0.000 0.839 108 L CB 0.647 42.729 42.059 0.038 0.000 1.219 108 L HN 0.782 nan 8.230 nan 0.000 0.434 109 A N 2.171 125.066 122.820 0.126 0.000 3.181 109 A HA 0.327 4.638 4.320 -0.015 0.000 0.293 109 A C 0.843 178.479 177.584 0.087 0.000 1.346 109 A CA -0.474 51.656 52.037 0.156 0.000 1.018 109 A CB -0.484 18.753 19.000 0.394 0.000 1.093 109 A HN 0.665 nan 8.150 nan 0.000 0.629 110 T N -1.454 113.080 114.554 -0.033 0.000 2.788 110 T HA 0.239 4.579 4.350 -0.015 0.000 0.287 110 T C 0.334 174.917 174.700 -0.195 0.000 1.007 110 T CA -0.762 61.300 62.100 -0.063 0.000 1.005 110 T CB 0.373 69.194 68.868 -0.078 0.000 1.012 110 T HN 0.324 nan 8.240 nan 0.000 0.530 111 N N 0.824 119.427 118.700 -0.161 0.000 2.381 111 N HA 0.086 4.817 4.740 -0.015 0.000 0.241 111 N C 1.273 176.517 175.510 -0.444 0.000 1.279 111 N CA -0.468 52.374 53.050 -0.348 0.000 0.896 111 N CB 0.332 38.666 38.487 -0.254 0.000 1.118 111 N HN 0.717 nan 8.380 nan 0.000 0.438 112 L N -1.155 119.676 121.223 -0.652 0.000 2.551 112 L HA 0.094 4.425 4.340 -0.015 0.000 0.228 112 L C 0.631 177.372 176.870 -0.216 0.000 1.153 112 L CA 0.646 55.234 54.840 -0.420 0.000 0.851 112 L CB -0.905 40.927 42.059 -0.378 0.000 0.959 112 L HN 0.394 nan 8.230 nan 0.000 0.451 113 D N -0.274 120.027 120.400 -0.166 0.000 2.433 113 D HA 0.038 4.669 4.640 -0.015 0.000 0.255 113 D C 1.049 177.309 176.300 -0.066 0.000 1.226 113 D CA -0.421 53.560 54.000 -0.032 0.000 1.015 113 D CB 0.525 41.372 40.800 0.077 0.000 1.091 113 D HN 0.080 nan 8.370 nan 0.000 0.527 114 R N -0.564 119.897 120.500 -0.064 0.000 2.096 114 R HA -0.146 4.184 4.340 -0.015 0.000 0.235 114 R C 2.106 178.353 176.300 -0.089 0.000 1.127 114 R CA 1.509 57.551 56.100 -0.097 0.000 0.968 114 R CB -0.249 29.984 30.300 -0.112 0.000 0.861 114 R HN 0.683 nan 8.270 nan 0.000 0.440 115 E N 0.227 120.398 120.200 -0.048 0.000 2.077 115 E HA -0.148 4.193 4.350 -0.015 0.000 0.193 115 E C 2.027 178.608 176.600 -0.032 0.000 0.989 115 E CA 1.327 57.721 56.400 -0.011 0.000 0.800 115 E CB -0.170 29.553 29.700 0.039 0.000 0.746 115 E HN 0.420 nan 8.360 nan 0.000 0.452 116 G N 0.446 109.214 108.800 -0.054 0.000 2.432 116 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.219 116 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.219 116 G C 1.476 176.318 174.900 -0.096 0.000 1.135 116 G CA 0.878 45.925 45.100 -0.087 0.000 0.767 116 G HN 0.285 nan 8.290 nan 0.000 0.550 117 E N 0.597 120.735 120.200 -0.104 0.000 2.107 117 E HA 0.126 4.467 4.350 -0.015 0.000 0.191 117 E C 2.693 179.242 176.600 -0.085 0.000 0.982 117 E CA 1.145 57.479 56.400 -0.110 0.000 0.809 117 E CB -0.338 29.278 29.700 -0.140 0.000 0.756 117 E HN 0.278 nan 8.360 nan 0.000 0.459 118 A N 0.403 123.171 122.820 -0.087 0.000 1.930 118 A HA -0.113 4.198 4.320 -0.015 0.000 0.217 118 A C 2.230 179.860 177.584 0.077 0.000 1.175 118 A CA 1.223 53.230 52.037 -0.050 0.000 0.627 118 A CB -0.607 18.362 19.000 -0.052 0.000 0.815 118 A HN 0.327 nan 8.150 nan 0.000 0.443 119 I N -0.251 120.341 120.570 0.037 0.000 2.286 119 I HA -0.276 3.885 4.170 -0.015 0.000 0.248 119 I C 2.937 179.053 176.117 -0.002 0.000 1.115 119 I CA 1.001 62.308 61.300 0.011 0.000 1.392 119 I CB -0.299 37.609 38.000 -0.153 0.000 1.065 119 I HN 0.364 nan 8.210 nan 0.000 0.418 120 A N 0.111 122.915 122.820 -0.027 0.000 1.902 120 A HA -0.265 4.046 4.320 -0.015 0.000 0.217 120 A C 2.092 179.633 177.584 -0.071 0.000 1.181 120 A CA 1.390 53.398 52.037 -0.049 0.000 0.623 120 A CB -1.114 17.853 19.000 -0.055 0.000 0.818 120 A HN 0.651 nan 8.150 nan 0.000 0.443 121 W N 0.493 121.643 121.300 -0.250 0.000 2.335 121 W HA -0.223 4.428 4.660 -0.015 0.000 0.311 121 W C 2.085 178.405 176.519 -0.330 0.000 1.213 121 W CA 2.150 59.297 57.345 -0.329 0.000 1.274 121 W CB -0.678 28.538 29.460 -0.407 0.000 1.148 121 W HN 0.583 nan 8.180 nan 0.000 0.498 122 H N -0.549 118.352 119.070 -0.282 0.000 2.387 122 H HA -0.164 4.383 4.556 -0.015 0.000 0.299 122 H C 2.317 177.412 175.328 -0.388 0.000 1.090 122 H CA 2.301 58.067 56.048 -0.469 0.000 1.332 122 H CB -0.422 29.183 29.762 -0.262 0.000 1.386 122 H HN 0.136 nan 8.280 nan 0.000 0.516 123 L N -0.000 121.133 121.223 -0.149 0.000 1.994 123 L HA -0.197 4.134 4.340 -0.015 0.000 0.208 123 L C 2.703 179.423 176.870 -0.251 0.000 1.071 123 L CA 1.363 56.118 54.840 -0.141 0.000 0.745 123 L CB -0.363 41.651 42.059 -0.076 0.000 0.892 123 L HN 0.233 nan 8.230 nan 0.000 0.431 124 R N 0.262 120.494 120.500 -0.447 0.000 2.091 124 R HA -0.241 4.090 4.340 -0.015 0.000 0.238 124 R C 2.185 178.149 176.300 -0.561 0.000 1.136 124 R CA 1.865 57.473 56.100 -0.820 0.000 0.959 124 R CB -0.064 29.616 30.300 -1.034 0.000 0.856 124 R HN 0.217 nan 8.270 nan 0.000 0.437 125 E N -0.388 119.457 120.200 -0.591 0.000 2.110 125 E HA -0.115 4.225 4.350 -0.015 0.000 0.193 125 E C 1.788 178.211 176.600 -0.296 0.000 0.988 125 E CA 1.194 57.276 56.400 -0.529 0.000 0.804 125 E CB 0.131 29.296 29.700 -0.891 0.000 0.745 125 E HN 0.175 nan 8.360 nan 0.000 0.458 126 V N 0.221 119.992 119.914 -0.238 0.000 2.346 126 V HA -0.147 3.964 4.120 -0.015 0.000 0.244 126 V C 2.181 178.236 176.094 -0.065 0.000 1.037 126 V CA 1.366 63.592 62.300 -0.124 0.000 1.029 126 V CB -0.313 31.453 31.823 -0.096 0.000 0.663 126 V HN 0.291 nan 8.190 nan 0.000 0.454 127 I N 0.028 120.574 120.570 -0.040 0.000 2.361 127 I HA 0.058 4.219 4.170 -0.015 0.000 0.251 127 I C 1.480 177.635 176.117 0.063 0.000 1.133 127 I CA 1.066 62.391 61.300 0.041 0.000 1.413 127 I CB -0.837 37.244 38.000 0.134 0.000 1.073 127 I HN 0.531 nan 8.210 nan 0.000 0.424 128 G N 0.324 109.150 108.800 0.043 0.000 2.693 128 G HA2 0.144 4.095 3.960 -0.015 0.000 0.226 128 G HA3 0.144 4.095 3.960 -0.015 0.000 0.226 128 G C 0.174 175.165 174.900 0.152 0.000 1.354 128 G CA -0.442 44.691 45.100 0.054 0.000 0.873 128 G HN 1.148 nan 8.290 nan 0.000 0.562 129 G N -1.280 107.577 108.800 0.095 0.000 2.710 129 G HA2 0.378 4.329 3.960 -0.015 0.000 0.668 129 G HA3 0.378 4.329 3.960 -0.015 0.000 0.668 129 G C -0.393 174.579 174.900 0.120 0.000 1.320 129 G CA 0.877 46.029 45.100 0.087 0.000 0.860 129 G HN 2.055 nan 8.290 nan 0.000 0.538 130 D N -0.379 120.067 120.400 0.076 0.000 2.382 130 D HA 0.428 5.059 4.640 -0.015 0.000 0.245 130 D C 1.496 177.886 176.300 0.150 0.000 1.120 130 D CA 0.149 54.199 54.000 0.083 0.000 0.890 130 D CB 0.586 41.412 40.800 0.043 0.000 1.201 130 D HN 0.296 nan 8.370 nan 0.000 0.433 131 D N 2.753 123.242 120.400 0.148 0.000 2.182 131 D HA -0.182 4.449 4.640 -0.015 0.000 0.201 131 D C 1.695 178.102 176.300 0.178 0.000 0.986 131 D CA 1.146 55.263 54.000 0.194 0.000 0.847 131 D CB -0.278 40.580 40.800 0.098 0.000 0.942 131 D HN 0.510 nan 8.370 nan 0.000 0.467 132 A N 0.877 123.758 122.820 0.101 0.000 2.125 132 A HA -0.152 4.159 4.320 -0.015 0.000 0.219 132 A C 2.016 179.651 177.584 0.084 0.000 1.156 132 A CA 0.817 52.904 52.037 0.084 0.000 0.671 132 A CB -0.271 18.760 19.000 0.052 0.000 0.794 132 A HN 0.057 nan 8.150 nan 0.000 0.459 133 R N -1.617 118.866 120.500 -0.028 0.000 2.276 133 R HA 0.069 4.400 4.340 -0.015 0.000 0.203 133 R C -0.609 175.236 176.300 -0.758 0.000 1.017 133 R CA 0.362 56.289 56.100 -0.287 0.000 1.010 133 R CB -0.158 29.884 30.300 -0.431 0.000 0.900 133 R HN 0.619 nan 8.270 nan 0.000 0.469 134 Y N -0.867 119.267 120.300 -0.278 0.000 2.487 134 Y HA 0.326 4.867 4.550 -0.015 0.000 0.337 134 Y C 0.309 176.069 175.900 -0.234 0.000 1.076 134 Y CA -0.578 57.299 58.100 -0.371 0.000 1.115 134 Y CB 2.099 40.444 38.460 -0.192 0.000 1.235 134 Y HN -0.295 nan 8.280 nan 0.000 0.468 135 S N 1.891 117.549 115.700 -0.070 0.000 2.546 135 S HA 0.483 4.943 4.470 -0.015 0.000 0.274 135 S C -1.433 173.201 174.600 0.057 0.000 1.121 135 S CA -0.956 57.281 58.200 0.061 0.000 0.887 135 S CB 1.872 65.178 63.200 0.177 0.000 1.094 135 S HN 0.468 nan 8.310 nan 0.000 0.474 136 R N 2.991 123.508 120.500 0.029 0.000 2.275 136 R HA 0.451 4.782 4.340 -0.015 0.000 0.326 136 R C -0.696 175.562 176.300 -0.070 0.000 0.973 136 R CA -0.443 55.643 56.100 -0.023 0.000 0.854 136 R CB 0.407 30.678 30.300 -0.048 0.000 1.156 136 R HN 0.642 nan 8.270 nan 0.000 0.487 137 V N 1.901 121.741 119.914 -0.123 0.000 2.686 137 V HA 0.642 4.753 4.120 -0.015 0.000 0.295 137 V C -0.117 175.830 176.094 -0.244 0.000 1.057 137 V CA -0.610 61.564 62.300 -0.209 0.000 1.012 137 V CB 1.773 33.327 31.823 -0.449 0.000 1.006 137 V HN 0.286 nan 8.190 nan 0.000 0.477 138 V N 5.470 125.259 119.914 -0.208 0.000 2.638 138 V HA 0.787 4.898 4.120 -0.015 0.000 0.306 138 V C -0.623 175.367 176.094 -0.173 0.000 1.052 138 V CA -0.318 61.789 62.300 -0.322 0.000 0.885 138 V CB 1.300 33.004 31.823 -0.199 0.000 0.999 138 V HN 1.094 nan 8.190 nan 0.000 0.424 139 F N 1.635 121.567 119.950 -0.031 0.000 2.665 139 F HA 0.583 5.100 4.527 -0.016 0.000 0.308 139 F C -0.089 175.731 175.800 0.034 0.000 1.112 139 F CA -1.439 56.567 58.000 0.010 0.000 0.972 139 F CB 1.303 40.323 39.000 0.033 0.000 1.295 139 F HN 0.401 nan 8.300 nan 0.000 0.440 140 N N -0.437 118.447 118.700 0.307 0.000 2.230 140 N HA 0.205 4.936 4.740 -0.015 0.000 0.202 140 N C -0.929 174.837 175.510 0.427 0.000 1.119 140 N CA 0.089 53.312 53.050 0.288 0.000 0.851 140 N CB 0.305 38.915 38.487 0.204 0.000 0.990 140 N HN 0.879 nan 8.380 nan 0.000 0.497 141 E N -0.407 120.064 120.200 0.452 0.000 2.388 141 E HA 0.247 4.588 4.350 -0.015 0.000 0.281 141 E C -1.549 175.084 176.600 0.056 0.000 1.046 141 E CA -0.868 55.720 56.400 0.313 0.000 0.825 141 E CB 0.619 30.430 29.700 0.185 0.000 1.243 141 E HN 0.015 nan 8.360 nan 0.000 0.438 142 I N 2.722 123.229 120.570 -0.105 0.000 2.316 142 I HA 0.274 4.435 4.170 -0.015 0.000 0.286 142 I C -0.228 175.753 176.117 -0.227 0.000 1.107 142 I CA -0.163 60.972 61.300 -0.274 0.000 1.219 142 I CB 0.465 38.290 38.000 -0.292 0.000 1.455 142 I HN 0.650 nan 8.210 nan 0.000 0.498 143 T N 0.024 114.317 114.554 -0.434 0.000 2.887 143 T HA 0.345 4.685 4.350 -0.015 0.000 0.292 143 T C 0.769 174.768 174.700 -1.169 0.000 1.087 143 T CA -0.900 60.752 62.100 -0.746 0.000 1.009 143 T CB 2.577 71.242 68.868 -0.338 0.000 1.203 143 T HN 0.407 nan 8.240 nan 0.000 0.518 144 K N 0.501 120.101 120.400 -1.333 0.000 2.001 144 K HA -0.200 4.111 4.320 -0.015 0.000 0.214 144 K C 1.748 178.129 176.600 -0.364 0.000 1.050 144 K CA 2.273 58.084 56.287 -0.792 0.000 0.934 144 K CB -0.422 31.881 32.500 -0.329 0.000 0.718 144 K HN 0.586 nan 8.250 nan 0.000 0.443 145 N N 0.185 118.736 118.700 -0.249 0.000 2.188 145 N HA -0.107 4.623 4.740 -0.015 0.000 0.184 145 N C 1.501 176.951 175.510 -0.100 0.000 1.018 145 N CA 1.311 54.286 53.050 -0.125 0.000 0.858 145 N CB -0.200 38.243 38.487 -0.073 0.000 0.989 145 N HN 0.329 nan 8.380 nan 0.000 0.426 146 A N 0.655 123.392 122.820 -0.139 0.000 1.898 146 A HA -0.044 4.267 4.320 -0.015 0.000 0.216 146 A C 1.924 179.478 177.584 -0.048 0.000 1.181 146 A CA 0.871 52.871 52.037 -0.062 0.000 0.620 146 A CB -0.375 18.590 19.000 -0.059 0.000 0.819 146 A HN 0.106 nan 8.150 nan 0.000 0.442 147 I N -0.349 120.117 120.570 -0.174 0.000 2.315 147 I HA -0.150 4.011 4.170 -0.015 0.000 0.248 147 I C 2.476 178.598 176.117 0.009 0.000 1.117 147 I CA 1.387 62.616 61.300 -0.117 0.000 1.404 147 I CB -1.221 36.626 38.000 -0.255 0.000 1.071 147 I HN 0.430 nan 8.210 nan 0.000 0.419 148 R N 1.037 121.504 120.500 -0.055 0.000 2.082 148 R HA -0.221 4.110 4.340 -0.015 0.000 0.234 148 R C 2.308 178.649 176.300 0.068 0.000 1.136 148 R CA 1.884 57.980 56.100 -0.006 0.000 0.935 148 R CB -0.157 30.127 30.300 -0.027 0.000 0.842 148 R HN 0.421 nan 8.270 nan 0.000 0.430 149 Q N -0.451 119.380 119.800 0.052 0.000 2.135 149 Q HA -0.144 4.187 4.340 -0.015 0.000 0.204 149 Q C 2.134 178.192 176.000 0.097 0.000 0.981 149 Q CA 1.610 57.452 55.803 0.065 0.000 0.856 149 Q CB -0.156 28.609 28.738 0.046 0.000 0.902 149 Q HN 0.459 nan 8.270 nan 0.000 0.425 150 A N 0.325 123.232 122.820 0.145 0.000 1.908 150 A HA -0.159 4.152 4.320 -0.015 0.000 0.218 150 A C 1.551 179.169 177.584 0.058 0.000 1.181 150 A CA 1.275 53.404 52.037 0.153 0.000 0.627 150 A CB -0.525 18.669 19.000 0.325 0.000 0.818 150 A HN 0.335 nan 8.150 nan 0.000 0.445 151 F N -0.410 119.523 119.950 -0.029 0.000 2.776 151 F HA 0.086 4.604 4.527 -0.016 0.000 0.300 151 F C 1.913 177.714 175.800 0.002 0.000 1.116 151 F CA 0.513 58.465 58.000 -0.079 0.000 1.375 151 F CB -0.434 38.420 39.000 -0.243 0.000 1.109 151 F HN 0.351 nan 8.300 nan 0.000 0.585 152 N N 1.778 120.575 118.700 0.162 0.000 2.106 152 N HA -0.164 4.566 4.740 -0.015 0.000 0.188 152 N C 0.347 175.913 175.510 0.093 0.000 1.029 152 N CA 1.212 54.331 53.050 0.116 0.000 0.848 152 N CB -0.066 38.469 38.487 0.081 0.000 1.007 152 N HN 0.218 nan 8.380 nan 0.000 0.423 153 K N -0.338 120.104 120.400 0.070 0.000 2.753 153 K HA 0.417 4.727 4.320 -0.015 0.000 0.185 153 K C -2.819 173.803 176.600 0.038 0.000 1.071 153 K CA -1.647 54.672 56.287 0.052 0.000 0.999 153 K CB 1.519 34.039 32.500 0.034 0.000 1.244 153 K HN -0.008 nan 8.250 nan 0.000 0.594 154 P HA 0.065 nan 4.420 nan 0.000 0.271 154 P C 0.268 177.595 177.300 0.044 0.000 1.220 154 P CA 0.048 63.176 63.100 0.048 0.000 0.768 154 P CB 1.146 32.966 31.700 0.201 0.000 0.848 155 G N 2.002 110.804 108.800 0.004 0.000 2.525 155 G HA2 0.296 4.247 3.960 -0.015 0.000 0.287 155 G HA3 0.296 4.247 3.960 -0.015 0.000 0.287 155 G C -0.556 174.349 174.900 0.008 0.000 1.350 155 G CA -0.394 44.704 45.100 -0.003 0.000 1.039 155 G HN 0.363 nan 8.290 nan 0.000 0.513 156 E N -0.924 119.273 120.200 -0.006 0.000 2.212 156 E HA 0.294 4.634 4.350 -0.015 0.000 0.270 156 E C -0.494 176.089 176.600 -0.028 0.000 0.956 156 E CA -0.961 55.438 56.400 -0.001 0.000 0.825 156 E CB 2.411 32.110 29.700 -0.002 0.000 1.167 156 E HN 0.216 nan 8.360 nan 0.000 0.400 157 L N 2.699 123.907 121.223 -0.026 0.000 2.525 157 L HA -0.015 4.316 4.340 -0.015 0.000 0.278 157 L C 0.207 177.033 176.870 -0.072 0.000 1.218 157 L CA 0.418 55.228 54.840 -0.050 0.000 0.878 157 L CB 0.034 42.073 42.059 -0.034 0.000 1.127 157 L HN 0.308 nan 8.230 nan 0.000 0.492 158 N N 4.446 123.084 118.700 -0.102 0.000 2.500 158 N HA 0.021 4.752 4.740 -0.015 0.000 0.236 158 N C 0.898 176.302 175.510 -0.177 0.000 1.022 158 N CA -0.272 52.704 53.050 -0.123 0.000 0.935 158 N CB 0.450 38.866 38.487 -0.118 0.000 1.147 158 N HN 0.716 nan 8.380 nan 0.000 0.512 159 I N 2.992 123.452 120.570 -0.183 0.000 2.423 159 I HA -0.218 3.942 4.170 -0.015 0.000 0.254 159 I C 1.238 177.161 176.117 -0.324 0.000 1.151 159 I CA 1.472 62.606 61.300 -0.277 0.000 1.421 159 I CB 0.074 37.949 38.000 -0.208 0.000 1.079 159 I HN 0.479 nan 8.210 nan 0.000 0.431 160 D N 0.268 120.542 120.400 -0.210 0.000 2.117 160 D HA -0.155 4.476 4.640 -0.015 0.000 0.198 160 D C 2.294 178.449 176.300 -0.242 0.000 0.982 160 D CA 1.095 54.988 54.000 -0.179 0.000 0.828 160 D CB -0.237 40.531 40.800 -0.053 0.000 0.967 160 D HN 0.433 nan 8.370 nan 0.000 0.464 161 R N 0.533 120.900 120.500 -0.222 0.000 2.092 161 R HA -0.038 4.293 4.340 -0.015 0.000 0.231 161 R C 2.484 178.594 176.300 -0.316 0.000 1.119 161 R CA 0.509 56.477 56.100 -0.220 0.000 0.970 161 R CB -0.346 29.854 30.300 -0.167 0.000 0.864 161 R HN 0.065 nan 8.270 nan 0.000 0.440 162 V N 2.104 121.774 119.914 -0.407 0.000 2.343 162 V HA -0.253 3.858 4.120 -0.015 0.000 0.247 162 V C 1.718 177.358 176.094 -0.757 0.000 1.051 162 V CA 1.769 63.726 62.300 -0.571 0.000 1.036 162 V CB -0.528 30.831 31.823 -0.772 0.000 0.654 162 V HN 0.339 nan 8.190 nan 0.000 0.451 163 N N 0.595 118.786 118.700 -0.849 0.000 2.166 163 N HA -0.096 4.634 4.740 -0.015 0.000 0.186 163 N C 1.860 176.925 175.510 -0.741 0.000 1.019 163 N CA 1.582 53.921 53.050 -1.186 0.000 0.856 163 N CB -0.471 37.278 38.487 -1.230 0.000 0.993 163 N HN 0.504 nan 8.380 nan 0.000 0.426 164 A N 0.814 123.361 122.820 -0.454 0.000 1.930 164 A HA -0.180 4.131 4.320 -0.015 0.000 0.217 164 A C 2.254 179.661 177.584 -0.295 0.000 1.175 164 A CA 1.557 53.420 52.037 -0.289 0.000 0.627 164 A CB -0.539 18.339 19.000 -0.204 0.000 0.815 164 A HN 0.269 nan 8.150 nan 0.000 0.443 165 Q N -0.647 118.957 119.800 -0.327 0.000 2.079 165 Q HA -0.161 4.170 4.340 -0.015 0.000 0.200 165 Q C 2.104 177.922 176.000 -0.303 0.000 0.974 165 Q CA 1.853 57.500 55.803 -0.260 0.000 0.840 165 Q CB -0.271 28.334 28.738 -0.222 0.000 0.898 165 Q HN 0.574 nan 8.270 nan 0.000 0.430 166 Q N -0.215 119.284 119.800 -0.501 0.000 2.119 166 Q HA -0.016 4.315 4.340 -0.015 0.000 0.201 166 Q C 2.048 177.641 176.000 -0.678 0.000 0.972 166 Q CA 1.482 56.899 55.803 -0.643 0.000 0.847 166 Q CB -0.680 27.451 28.738 -1.011 0.000 0.903 166 Q HN 0.509 nan 8.270 nan 0.000 0.433 167 A N 1.374 123.907 122.820 -0.478 0.000 1.908 167 A HA -0.238 4.073 4.320 -0.015 0.000 0.218 167 A C 2.213 179.647 177.584 -0.250 0.000 1.181 167 A CA 1.771 53.639 52.037 -0.281 0.000 0.627 167 A CB -0.564 18.340 19.000 -0.159 0.000 0.818 167 A HN 0.307 nan 8.150 nan 0.000 0.445 168 R N -0.944 119.425 120.500 -0.220 0.000 2.070 168 R HA -0.158 4.173 4.340 -0.015 0.000 0.233 168 R C 2.357 178.599 176.300 -0.096 0.000 1.137 168 R CA 1.423 57.422 56.100 -0.168 0.000 0.945 168 R CB -0.241 29.976 30.300 -0.138 0.000 0.845 168 R HN 0.336 nan 8.270 nan 0.000 0.430 169 R N -0.023 120.458 120.500 -0.032 0.000 2.083 169 R HA -0.139 4.192 4.340 -0.015 0.000 0.237 169 R C 2.223 178.680 176.300 0.262 0.000 1.137 169 R CA 1.312 57.484 56.100 0.120 0.000 0.951 169 R CB -0.878 29.549 30.300 0.212 0.000 0.851 169 R HN 0.264 nan 8.270 nan 0.000 0.434 170 F N 0.874 120.801 119.950 -0.038 0.000 2.102 170 F HA -0.059 4.458 4.527 -0.016 0.000 0.298 170 F C 2.503 178.244 175.800 -0.100 0.000 1.105 170 F CA 0.807 58.790 58.000 -0.028 0.000 1.239 170 F CB -1.002 37.980 39.000 -0.030 0.000 0.991 170 F HN -0.056 nan 8.300 nan 0.000 0.474 171 M N -0.386 119.161 119.600 -0.089 0.000 2.117 171 M HA -0.218 4.253 4.480 -0.015 0.000 0.262 171 M C 1.762 177.948 176.300 -0.190 0.000 1.065 171 M CA 1.660 56.713 55.300 -0.412 0.000 1.114 171 M CB -0.640 31.412 32.600 -0.913 0.000 1.361 171 M HN -0.012 nan 8.290 nan 0.000 0.408 172 D N 0.024 120.362 120.400 -0.103 0.000 2.097 172 D HA -0.155 4.475 4.640 -0.015 0.000 0.195 172 D C 1.979 178.298 176.300 0.031 0.000 0.989 172 D CA 1.233 55.215 54.000 -0.031 0.000 0.827 172 D CB -0.336 40.464 40.800 -0.001 0.000 0.966 172 D HN 0.128 nan 8.370 nan 0.000 0.456 173 R N 0.829 121.348 120.500 0.033 0.000 2.091 173 R HA -0.082 4.248 4.340 -0.015 0.000 0.238 173 R C 2.065 178.384 176.300 0.030 0.000 1.136 173 R CA 0.936 57.023 56.100 -0.021 0.000 0.959 173 R CB -0.816 29.396 30.300 -0.146 0.000 0.856 173 R HN 0.050 nan 8.270 nan 0.000 0.437 174 V N -0.445 119.504 119.914 0.058 0.000 2.261 174 V HA -0.226 3.885 4.120 -0.015 0.000 0.246 174 V C 2.311 178.414 176.094 0.015 0.000 1.047 174 V CA 1.876 64.237 62.300 0.101 0.000 1.015 174 V CB -0.392 31.572 31.823 0.235 0.000 0.642 174 V HN 0.189 nan 8.190 nan 0.000 0.446 175 V N 0.670 120.526 119.914 -0.097 0.000 2.295 175 V HA -0.184 3.927 4.120 -0.015 0.000 0.246 175 V C 2.619 178.730 176.094 0.029 0.000 1.049 175 V CA 2.249 64.456 62.300 -0.156 0.000 1.024 175 V CB -1.463 30.289 31.823 -0.118 0.000 0.648 175 V HN 0.613 nan 8.190 nan 0.000 0.447 176 G N -1.300 107.562 108.800 0.104 0.000 2.480 176 G HA2 -0.285 3.665 3.960 -0.015 0.000 0.216 176 G HA3 -0.285 3.665 3.960 -0.015 0.000 0.216 176 G C 1.415 176.429 174.900 0.191 0.000 1.200 176 G CA 1.149 46.350 45.100 0.170 0.000 0.782 176 G HN 0.519 nan 8.290 nan 0.000 0.554 177 Y N -0.117 120.204 120.300 0.035 0.000 2.516 177 Y HA 0.281 4.822 4.550 -0.015 0.000 0.291 177 Y C 2.758 178.675 175.900 0.028 0.000 1.131 177 Y CA 0.527 58.652 58.100 0.042 0.000 1.281 177 Y CB 0.067 38.571 38.460 0.074 0.000 1.013 177 Y HN 0.146 nan 8.280 nan 0.000 0.554 178 M N -2.350 117.387 119.600 0.228 0.000 2.567 178 M HA -0.006 4.465 4.480 -0.015 0.000 0.261 178 M C 1.626 178.014 176.300 0.147 0.000 1.180 178 M CA 0.376 55.822 55.300 0.242 0.000 1.143 178 M CB 0.266 33.148 32.600 0.470 0.000 1.319 178 M HN -0.039 nan 8.290 nan 0.000 0.490 179 V N -0.721 119.251 119.914 0.097 0.000 2.599 179 V HA -0.098 4.012 4.120 -0.015 0.000 0.245 179 V C 2.216 178.178 176.094 -0.219 0.000 1.046 179 V CA 1.440 63.710 62.300 -0.051 0.000 1.065 179 V CB -0.151 31.580 31.823 -0.153 0.000 0.703 179 V HN 0.355 nan 8.190 nan 0.000 0.464 180 S N 0.542 116.059 115.700 -0.305 0.000 2.365 180 S HA -0.156 4.305 4.470 -0.015 0.000 0.225 180 S C -0.113 173.670 174.600 -1.362 0.000 1.039 180 S CA 2.223 60.048 58.200 -0.624 0.000 1.033 180 S CB -1.282 61.626 63.200 -0.487 0.000 0.887 180 S HN 0.477 nan 8.310 nan 0.000 0.447 181 P HA -0.054 nan 4.420 nan 0.000 0.218 181 P C 1.526 178.556 177.300 -0.449 0.000 1.148 181 P CA 0.620 63.063 63.100 -1.095 0.000 0.822 181 P CB -0.005 31.402 31.700 -0.488 0.000 0.784 182 L N -1.048 119.996 121.223 -0.299 0.000 2.093 182 L HA -0.087 4.244 4.340 -0.015 0.000 0.208 182 L C 2.026 178.855 176.870 -0.068 0.000 1.085 182 L CA 1.717 56.497 54.840 -0.100 0.000 0.755 182 L CB -1.246 40.803 42.059 -0.016 0.000 0.904 182 L HN -0.113 nan 8.230 nan 0.000 0.435 183 L N -1.920 119.213 121.223 -0.151 0.000 2.141 183 L HA -0.193 4.138 4.340 -0.015 0.000 0.209 183 L C 2.406 179.358 176.870 0.137 0.000 1.094 183 L CA 0.840 55.671 54.840 -0.015 0.000 0.763 183 L CB -0.777 41.276 42.059 -0.010 0.000 0.908 183 L HN 0.428 nan 8.230 nan 0.000 0.437 184 W N 0.641 121.970 121.300 0.049 0.000 2.388 184 W HA -0.133 4.518 4.660 -0.016 0.000 0.294 184 W C 2.574 179.114 176.519 0.035 0.000 1.212 184 W CA 0.726 58.093 57.345 0.037 0.000 1.271 184 W CB -0.797 28.678 29.460 0.025 0.000 1.126 184 W HN 0.197 nan 8.180 nan 0.000 0.535 185 K N 0.720 121.264 120.400 0.240 0.000 2.044 185 K HA -0.125 4.186 4.320 -0.015 0.000 0.204 185 K C 1.957 178.622 176.600 0.108 0.000 1.049 185 K CA 1.112 57.489 56.287 0.149 0.000 0.945 185 K CB -0.082 32.482 32.500 0.105 0.000 0.724 185 K HN -0.177 nan 8.250 nan 0.000 0.440 186 K N 0.277 120.734 120.400 0.094 0.000 2.116 186 K HA 0.040 4.351 4.320 -0.015 0.000 0.203 186 K C 2.104 178.755 176.600 0.085 0.000 1.052 186 K CA 1.049 57.382 56.287 0.076 0.000 0.952 186 K CB 0.196 32.734 32.500 0.064 0.000 0.729 186 K HN 0.295 nan 8.250 nan 0.000 0.446 187 I N -0.788 119.849 120.570 0.111 0.000 3.534 187 I HA 0.153 4.314 4.170 -0.015 0.000 0.251 187 I C 0.254 176.448 176.117 0.128 0.000 1.136 187 I CA -0.111 61.258 61.300 0.115 0.000 1.475 187 I CB 0.558 38.632 38.000 0.124 0.000 1.526 187 I HN -0.126 nan 8.210 nan 0.000 0.454 188 A N 0.785 123.710 122.820 0.174 0.000 2.583 188 A HA 0.533 4.844 4.320 -0.015 0.000 0.298 188 A C -0.886 176.821 177.584 0.204 0.000 1.055 188 A CA -0.662 51.467 52.037 0.153 0.000 0.714 188 A CB 0.977 20.047 19.000 0.118 0.000 1.277 188 A HN 0.098 nan 8.150 nan 0.000 0.406 189 R N 0.283 120.833 120.500 0.083 0.000 2.734 189 R HA 0.427 4.758 4.340 -0.015 0.000 0.266 189 R C 1.455 177.650 176.300 -0.176 0.000 1.044 189 R CA 1.383 57.414 56.100 -0.115 0.000 1.128 189 R CB 0.331 30.515 30.300 -0.193 0.000 1.010 189 R HN 2.128 nan 8.270 nan 0.000 0.461 190 G N 0.999 109.500 108.800 -0.499 0.000 2.267 190 G HA2 -0.294 3.657 3.960 -0.015 0.000 0.257 190 G HA3 -0.294 3.657 3.960 -0.015 0.000 0.257 190 G C 0.268 175.215 174.900 0.079 0.000 0.998 190 G CA -0.157 44.802 45.100 -0.236 0.000 0.620 190 G HN 0.412 nan 8.290 nan 0.000 0.529 191 L N 1.428 122.828 121.223 0.294 0.000 2.483 191 L HA 0.462 4.792 4.340 -0.015 0.000 0.276 191 L C 0.764 177.876 176.870 0.404 0.000 1.213 191 L CA 0.230 55.262 54.840 0.320 0.000 0.843 191 L CB 1.016 43.293 42.059 0.363 0.000 1.107 191 L HN 0.220 nan 8.230 nan 0.000 0.487 192 S N 0.753 116.603 115.700 0.250 0.000 2.648 192 S HA 0.836 5.296 4.470 -0.015 0.000 0.305 192 S C -0.552 174.189 174.600 0.235 0.000 1.094 192 S CA -0.629 57.698 58.200 0.212 0.000 0.983 192 S CB 2.069 65.352 63.200 0.138 0.000 1.101 192 S HN 0.704 nan 8.310 nan 0.000 0.514 193 A N 0.672 123.569 122.820 0.129 0.000 2.414 193 A HA 0.859 5.170 4.320 -0.015 0.000 0.306 193 A C -0.278 177.346 177.584 0.067 0.000 1.054 193 A CA -0.651 51.431 52.037 0.075 0.000 0.724 193 A CB 1.490 20.471 19.000 -0.032 0.000 1.267 193 A HN 0.949 nan 8.150 nan 0.000 0.418 194 G N 0.351 109.183 108.800 0.053 0.000 2.617 194 G HA2 0.479 4.430 3.960 -0.015 0.000 0.306 194 G HA3 0.479 4.430 3.960 -0.015 0.000 0.306 194 G C 0.410 175.317 174.900 0.012 0.000 1.360 194 G CA -0.478 44.649 45.100 0.045 0.000 0.983 194 G HN 0.907 nan 8.290 nan 0.000 0.496 195 R N 1.270 121.771 120.500 0.001 0.000 2.113 195 R HA -0.123 4.208 4.340 -0.015 0.000 0.231 195 R C 1.985 178.290 176.300 0.009 0.000 1.129 195 R CA 2.243 58.339 56.100 -0.007 0.000 0.915 195 R CB -0.324 29.950 30.300 -0.043 0.000 0.837 195 R HN 0.378 nan 8.270 nan 0.000 0.430 196 V N 0.456 120.374 119.914 0.007 0.000 2.649 196 V HA -0.104 4.006 4.120 -0.015 0.000 0.248 196 V C 2.155 178.263 176.094 0.023 0.000 1.054 196 V CA 1.260 63.573 62.300 0.020 0.000 1.073 196 V CB -0.250 31.580 31.823 0.012 0.000 0.699 196 V HN 0.350 nan 8.190 nan 0.000 0.463 197 Q N 0.478 120.293 119.800 0.026 0.000 2.112 197 Q HA -0.184 4.147 4.340 -0.015 0.000 0.206 197 Q C 2.494 178.505 176.000 0.018 0.000 0.987 197 Q CA 2.250 58.075 55.803 0.035 0.000 0.858 197 Q CB -0.540 28.240 28.738 0.070 0.000 0.905 197 Q HN 0.560 nan 8.270 nan 0.000 0.420 198 S N -0.447 115.255 115.700 0.003 0.000 2.382 198 S HA -0.114 4.347 4.470 -0.015 0.000 0.228 198 S C 1.957 176.540 174.600 -0.029 0.000 1.027 198 S CA 1.178 59.352 58.200 -0.043 0.000 0.991 198 S CB -0.199 62.965 63.200 -0.060 0.000 0.823 198 S HN 0.170 nan 8.310 nan 0.000 0.469 199 V N 1.711 121.632 119.914 0.012 0.000 2.453 199 V HA -0.101 4.010 4.120 -0.015 0.000 0.247 199 V C 2.587 178.733 176.094 0.086 0.000 1.048 199 V CA 1.470 63.809 62.300 0.065 0.000 1.049 199 V CB -1.139 30.753 31.823 0.115 0.000 0.672 199 V HN 0.522 nan 8.190 nan 0.000 0.457 200 A N -0.048 122.777 122.820 0.010 0.000 1.902 200 A HA -0.144 4.167 4.320 -0.015 0.000 0.217 200 A C 2.390 179.899 177.584 -0.124 0.000 1.181 200 A CA 1.948 53.937 52.037 -0.080 0.000 0.623 200 A CB -0.654 18.283 19.000 -0.105 0.000 0.818 200 A HN 0.322 nan 8.150 nan 0.000 0.443 201 V N 0.208 120.072 119.914 -0.083 0.000 2.407 201 V HA -0.268 3.843 4.120 -0.015 0.000 0.248 201 V C 2.641 178.706 176.094 -0.048 0.000 1.055 201 V CA 2.265 64.514 62.300 -0.084 0.000 1.049 201 V CB -0.837 30.938 31.823 -0.081 0.000 0.662 201 V HN 0.695 nan 8.190 nan 0.000 0.455 202 R N -0.085 120.408 120.500 -0.012 0.000 2.091 202 R HA -0.177 4.154 4.340 -0.015 0.000 0.238 202 R C 2.290 178.658 176.300 0.114 0.000 1.136 202 R CA 1.763 57.887 56.100 0.040 0.000 0.959 202 R CB -0.341 29.980 30.300 0.036 0.000 0.856 202 R HN 0.455 nan 8.270 nan 0.000 0.437 203 L N 0.176 121.467 121.223 0.114 0.000 2.042 203 L HA -0.191 4.140 4.340 -0.015 0.000 0.210 203 L C 2.465 179.411 176.870 0.126 0.000 1.076 203 L CA 1.156 56.047 54.840 0.085 0.000 0.749 203 L CB -0.361 41.596 42.059 -0.171 0.000 0.893 203 L HN 0.104 nan 8.230 nan 0.000 0.432 204 V N -1.030 118.882 119.914 -0.004 0.000 2.427 204 V HA -0.219 3.892 4.120 -0.015 0.000 0.248 204 V C 2.375 178.542 176.094 0.122 0.000 1.051 204 V CA 1.288 63.640 62.300 0.087 0.000 1.048 204 V CB -0.132 31.633 31.823 -0.097 0.000 0.666 204 V HN 0.192 nan 8.190 nan 0.000 0.456 205 V N 0.019 119.980 119.914 0.079 0.000 2.343 205 V HA -0.250 3.861 4.120 -0.015 0.000 0.247 205 V C 2.434 178.582 176.094 0.090 0.000 1.051 205 V CA 2.044 64.391 62.300 0.078 0.000 1.036 205 V CB -0.599 31.253 31.823 0.047 0.000 0.654 205 V HN 0.627 nan 8.190 nan 0.000 0.451 206 E N -0.143 120.125 120.200 0.113 0.000 2.110 206 E HA -0.273 4.068 4.350 -0.015 0.000 0.193 206 E C 2.385 179.042 176.600 0.095 0.000 0.988 206 E CA 1.224 57.692 56.400 0.112 0.000 0.804 206 E CB -0.192 29.599 29.700 0.151 0.000 0.745 206 E HN 0.306 nan 8.360 nan 0.000 0.458 207 R N 1.618 122.189 120.500 0.119 0.000 2.092 207 R HA -0.157 4.174 4.340 -0.015 0.000 0.231 207 R C 1.940 178.244 176.300 0.007 0.000 1.119 207 R CA 1.606 57.725 56.100 0.032 0.000 0.970 207 R CB -0.278 30.030 30.300 0.013 0.000 0.864 207 R HN 0.028 nan 8.270 nan 0.000 0.440 208 E N 0.213 120.442 120.200 0.049 0.000 2.051 208 E HA -0.113 4.228 4.350 -0.015 0.000 0.192 208 E C 1.891 178.519 176.600 0.048 0.000 0.991 208 E CA 1.572 57.998 56.400 0.043 0.000 0.799 208 E CB -0.035 29.712 29.700 0.078 0.000 0.748 208 E HN 0.322 nan 8.360 nan 0.000 0.449 209 R N 0.061 120.596 120.500 0.057 0.000 2.148 209 R HA -0.057 4.273 4.340 -0.015 0.000 0.227 209 R C 2.293 178.629 176.300 0.060 0.000 1.103 209 R CA 1.339 57.474 56.100 0.059 0.000 0.983 209 R CB -0.122 30.213 30.300 0.058 0.000 0.874 209 R HN 0.304 nan 8.270 nan 0.000 0.451 210 E N 0.585 120.815 120.200 0.050 0.000 2.072 210 E HA -0.159 4.182 4.350 -0.015 0.000 0.191 210 E C 1.972 178.619 176.600 0.078 0.000 0.985 210 E CA 1.031 57.465 56.400 0.057 0.000 0.801 210 E CB -0.044 29.665 29.700 0.016 0.000 0.750 210 E HN 0.334 nan 8.360 nan 0.000 0.452 211 I N 1.016 121.604 120.570 0.031 0.000 2.315 211 I HA -0.212 3.948 4.170 -0.015 0.000 0.248 211 I C 2.511 178.688 176.117 0.099 0.000 1.117 211 I CA 0.775 62.095 61.300 0.033 0.000 1.404 211 I CB -0.150 37.831 38.000 -0.033 0.000 1.071 211 I HN -0.042 nan 8.210 nan 0.000 0.419 212 K N 1.296 121.745 120.400 0.081 0.000 2.148 212 K HA -0.017 4.293 4.320 -0.015 0.000 0.204 212 K C 1.828 178.480 176.600 0.087 0.000 1.050 212 K CA 1.382 57.718 56.287 0.082 0.000 0.942 212 K CB -0.076 32.465 32.500 0.069 0.000 0.724 212 K HN 0.300 nan 8.250 nan 0.000 0.446 213 A N -0.169 122.710 122.820 0.099 0.000 2.275 213 A HA 0.074 4.385 4.320 -0.015 0.000 0.212 213 A C 0.478 178.125 177.584 0.104 0.000 1.201 213 A CA -0.482 51.605 52.037 0.083 0.000 0.843 213 A CB -0.296 18.746 19.000 0.070 0.000 0.873 213 A HN 0.189 nan 8.150 nan 0.000 0.492 214 F N 0.806 120.759 119.950 0.004 0.000 2.495 214 F HA 0.400 4.914 4.527 -0.022 0.000 0.365 214 F C -0.159 175.644 175.800 0.005 0.000 1.090 214 F CA -0.030 57.973 58.000 0.005 0.000 1.235 214 F CB 0.963 39.963 39.000 -0.000 0.000 1.119 214 F HN -0.134 nan 8.300 nan 0.000 0.562 215 V N 8.058 127.454 119.914 -0.864 0.000 2.349 215 V HA 0.284 4.394 4.120 -0.015 0.000 0.284 215 V C -2.165 173.394 176.094 -0.891 0.000 1.014 215 V CA -1.858 60.079 62.300 -0.606 0.000 0.826 215 V CB 1.128 32.759 31.823 -0.320 0.000 1.009 215 V HN 0.656 nan 8.190 nan 0.000 0.431 216 P HA 0.136 nan 4.420 nan 0.000 0.264 216 P C -0.237 177.104 177.300 0.068 0.000 1.193 216 P CA 0.219 63.259 63.100 -0.099 0.000 0.763 216 P CB 0.540 32.284 31.700 0.074 0.000 0.810 217 E N 1.756 122.084 120.200 0.214 0.000 2.191 217 E HA 0.172 4.513 4.350 -0.015 0.000 0.278 217 E C -0.276 176.570 176.600 0.410 0.000 0.972 217 E CA -0.706 55.849 56.400 0.259 0.000 0.804 217 E CB 1.498 31.292 29.700 0.157 0.000 1.110 217 E HN 0.459 nan 8.360 nan 0.000 0.394 218 E N 2.977 123.354 120.200 0.294 0.000 2.331 218 E HA 0.338 4.678 4.350 -0.015 0.000 0.272 218 E C -1.269 175.393 176.600 0.103 0.000 1.036 218 E CA -0.395 55.953 56.400 -0.086 0.000 0.864 218 E CB 0.530 30.195 29.700 -0.059 0.000 1.035 218 E HN 0.346 nan 8.360 nan 0.000 0.408 219 F N 1.420 121.247 119.950 -0.205 0.000 2.665 219 F HA 0.573 5.095 4.527 -0.009 0.000 0.308 219 F C -2.054 173.722 175.800 -0.040 0.000 1.112 219 F CA -1.167 56.821 58.000 -0.021 0.000 0.972 219 F CB 0.571 39.547 39.000 -0.041 0.000 1.295 219 F HN 0.297 nan 8.300 nan 0.000 0.440 220 W N 1.335 122.600 121.300 -0.058 0.000 2.736 220 W HA 0.762 5.416 4.660 -0.010 0.000 0.355 220 W C -0.911 175.650 176.519 0.071 0.000 1.102 220 W CA -0.518 56.788 57.345 -0.066 0.000 1.164 220 W CB 1.711 31.123 29.460 -0.080 0.000 1.422 220 W HN 0.574 nan 8.180 nan 0.000 0.572 221 E N 0.378 120.813 120.200 0.392 0.000 2.367 221 E HA 0.635 4.975 4.350 -0.015 0.000 0.273 221 E C -1.668 175.174 176.600 0.403 0.000 0.903 221 E CA -1.099 55.522 56.400 0.369 0.000 0.764 221 E CB 2.834 32.689 29.700 0.258 0.000 1.252 221 E HN 0.049 nan 8.360 nan 0.000 0.446 222 V N 2.051 122.218 119.914 0.421 0.000 2.577 222 V HA 0.300 4.411 4.120 -0.015 0.000 0.303 222 V C -1.133 175.061 176.094 0.167 0.000 1.042 222 V CA -0.792 61.679 62.300 0.284 0.000 0.872 222 V CB 1.940 33.921 31.823 0.263 0.000 0.998 222 V HN 0.644 nan 8.190 nan 0.000 0.423 223 D N 2.783 123.253 120.400 0.117 0.000 2.269 223 D HA 0.840 5.470 4.640 -0.015 0.000 0.244 223 D C -0.281 176.038 176.300 0.032 0.000 0.992 223 D CA -0.054 53.990 54.000 0.074 0.000 0.894 223 D CB 2.087 42.930 40.800 0.071 0.000 1.248 223 D HN 0.841 nan 8.370 nan 0.000 0.468 224 A N 0.668 123.493 122.820 0.008 0.000 2.356 224 A HA 0.633 4.943 4.320 -0.015 0.000 0.310 224 A C -0.753 176.790 177.584 -0.069 0.000 1.075 224 A CA -0.695 51.316 52.037 -0.045 0.000 0.746 224 A CB 1.223 20.186 19.000 -0.061 0.000 1.221 224 A HN 0.362 nan 8.150 nan 0.000 0.443 225 S N 1.519 117.164 115.700 -0.091 0.000 2.429 225 S HA 0.689 5.150 4.470 -0.015 0.000 0.302 225 S C 0.353 174.868 174.600 -0.142 0.000 1.115 225 S CA -0.115 58.034 58.200 -0.085 0.000 1.095 225 S CB 0.945 64.109 63.200 -0.059 0.000 0.987 225 S HN 1.074 nan 8.310 nan 0.000 0.474 226 T N 0.078 114.552 114.554 -0.133 0.000 2.864 226 T HA 0.738 5.079 4.350 -0.015 0.000 0.289 226 T C -0.533 174.109 174.700 -0.096 0.000 1.082 226 T CA -0.765 61.236 62.100 -0.166 0.000 1.009 226 T CB 1.671 70.410 68.868 -0.214 0.000 1.234 226 T HN 0.318 nan 8.240 nan 0.000 0.526 227 T N 1.956 116.458 114.554 -0.086 0.000 2.861 227 T HA 0.646 4.987 4.350 -0.015 0.000 0.287 227 T C 0.384 175.063 174.700 -0.035 0.000 1.003 227 T CA -0.644 61.426 62.100 -0.050 0.000 0.977 227 T CB 1.510 70.352 68.868 -0.043 0.000 0.996 227 T HN 1.067 nan 8.240 nan 0.000 0.448 228 T N 1.187 115.729 114.554 -0.020 0.000 2.754 228 T HA 0.298 4.639 4.350 -0.015 0.000 0.286 228 T C -1.707 172.990 174.700 -0.005 0.000 0.997 228 T CA -1.537 60.559 62.100 -0.007 0.000 0.982 228 T CB 0.290 69.157 68.868 -0.002 0.000 1.027 228 T HN 0.144 nan 8.240 nan 0.000 0.529 229 P HA -0.148 nan 4.420 nan 0.000 0.216 229 P C 2.033 179.334 177.300 0.000 0.000 1.153 229 P CA 1.708 64.809 63.100 0.003 0.000 0.858 229 P CB -0.175 31.528 31.700 0.006 0.000 0.789 230 S N -1.988 113.712 115.700 0.000 0.000 2.368 230 S HA 0.037 4.498 4.470 -0.015 0.000 0.224 230 S C 1.766 176.365 174.600 -0.003 0.000 1.029 230 S CA 1.390 59.590 58.200 -0.000 0.000 0.988 230 S CB -1.191 62.010 63.200 0.001 0.000 0.838 230 S HN 0.298 nan 8.310 nan 0.000 0.462 231 G N 0.277 109.074 108.800 -0.006 0.000 2.321 231 G HA2 -0.087 3.863 3.960 -0.015 0.000 0.174 231 G HA3 -0.087 3.863 3.960 -0.015 0.000 0.174 231 G C -0.372 174.522 174.900 -0.010 0.000 1.008 231 G CA -0.289 44.806 45.100 -0.009 0.000 0.739 231 G HN 0.520 nan 8.290 nan 0.000 0.502 232 E N 0.519 120.715 120.200 -0.008 0.000 2.373 232 E HA 0.551 4.892 4.350 -0.015 0.000 0.263 232 E C 0.730 177.322 176.600 -0.013 0.000 1.073 232 E CA 0.140 56.535 56.400 -0.008 0.000 0.894 232 E CB 1.228 30.926 29.700 -0.003 0.000 1.008 232 E HN 0.521 nan 8.360 nan 0.000 0.420 233 A N 2.565 125.377 122.820 -0.013 0.000 2.401 233 A HA 0.346 4.657 4.320 -0.015 0.000 0.259 233 A C -0.781 176.794 177.584 -0.015 0.000 1.103 233 A CA -0.257 51.769 52.037 -0.018 0.000 0.789 233 A CB 0.192 19.183 19.000 -0.015 0.000 1.035 233 A HN 0.346 nan 8.150 nan 0.000 0.491 234 L N 2.664 123.873 121.223 -0.023 0.000 2.446 234 L HA 0.680 5.011 4.340 -0.015 0.000 0.268 234 L C -0.013 176.845 176.870 -0.021 0.000 0.975 234 L CA -0.102 54.728 54.840 -0.016 0.000 0.848 234 L CB 1.351 43.402 42.059 -0.014 0.000 1.225 234 L HN 0.828 nan 8.230 nan 0.000 0.410 235 A N 6.171 128.986 122.820 -0.007 0.000 2.301 235 A HA 0.825 5.136 4.320 -0.015 0.000 0.298 235 A C -0.981 176.611 177.584 0.012 0.000 1.185 235 A CA -0.349 51.686 52.037 -0.003 0.000 0.830 235 A CB 0.354 19.357 19.000 0.006 0.000 1.112 235 A HN 0.735 nan 8.150 nan 0.000 0.508 236 L N 1.098 122.331 121.223 0.016 0.000 2.350 236 L HA 0.622 4.952 4.340 -0.015 0.000 0.260 236 L C -0.181 176.722 176.870 0.054 0.000 1.015 236 L CA -0.620 54.245 54.840 0.041 0.000 0.821 236 L CB 2.198 44.289 42.059 0.055 0.000 1.370 236 L HN 0.839 nan 8.230 nan 0.000 0.416 237 Q N 0.674 120.517 119.800 0.072 0.000 2.353 237 Q HA 0.515 4.846 4.340 -0.015 0.000 0.268 237 Q C -1.450 174.611 176.000 0.102 0.000 1.045 237 Q CA -0.749 55.109 55.803 0.092 0.000 0.811 237 Q CB 2.527 31.323 28.738 0.097 0.000 1.305 237 Q HN 0.458 nan 8.270 nan 0.000 0.447 238 V N 3.769 123.740 119.914 0.095 0.000 2.479 238 V HA 0.042 4.153 4.120 -0.015 0.000 0.281 238 V C 1.210 177.404 176.094 0.167 0.000 1.031 238 V CA 1.005 63.328 62.300 0.038 0.000 1.038 238 V CB 0.643 32.299 31.823 -0.279 0.000 0.981 238 V HN 1.088 nan 8.190 nan 0.000 0.478 239 T N 1.161 115.816 114.554 0.168 0.000 3.038 239 T HA 0.200 4.541 4.350 -0.015 0.000 0.244 239 T C 0.480 175.149 174.700 -0.051 0.000 1.016 239 T CA 0.235 62.414 62.100 0.130 0.000 1.098 239 T CB 0.172 69.185 68.868 0.242 0.000 0.954 239 T HN 0.658 nan 8.240 nan 0.000 0.469 240 H N 0.075 119.230 119.070 0.143 0.000 2.946 240 H HA 0.762 5.310 4.556 -0.014 0.000 0.365 240 H C -1.138 174.198 175.328 0.013 0.000 1.197 240 H CA -0.860 55.255 56.048 0.112 0.000 1.131 240 H CB 1.786 31.574 29.762 0.044 0.000 1.849 240 H HN 0.310 nan 8.280 nan 0.000 0.555 241 Q N 1.095 120.933 119.800 0.063 0.000 2.263 241 Q HA 0.305 4.636 4.340 -0.015 0.000 0.266 241 Q C -0.985 174.904 176.000 -0.185 0.000 1.002 241 Q CA -0.556 55.058 55.803 -0.316 0.000 0.790 241 Q CB 0.778 29.299 28.738 -0.362 0.000 1.272 241 Q HN 0.899 nan 8.270 nan 0.000 0.435 242 N N 3.668 122.227 118.700 -0.235 0.000 2.741 242 N HA -0.196 4.535 4.740 -0.015 0.000 0.250 242 N C -1.172 174.306 175.510 -0.053 0.000 1.115 242 N CA 0.812 53.783 53.050 -0.131 0.000 0.724 242 N CB -0.574 37.846 38.487 -0.113 0.000 1.090 242 N HN 0.906 nan 8.380 nan 0.000 0.558 243 D N -1.517 118.868 120.400 -0.024 0.000 2.907 243 D HA -0.153 4.478 4.640 -0.015 0.000 0.226 243 D C -0.440 175.922 176.300 0.103 0.000 1.141 243 D CA 1.289 55.295 54.000 0.010 0.000 0.779 243 D CB -0.773 40.008 40.800 -0.032 0.000 1.095 243 D HN 0.561 nan 8.370 nan 0.000 0.430 244 K N -0.221 120.276 120.400 0.161 0.000 2.464 244 K HA 0.451 4.762 4.320 -0.015 0.000 0.253 244 K C -2.803 173.876 176.600 0.131 0.000 0.933 244 K CA -1.860 54.517 56.287 0.151 0.000 0.801 244 K CB 2.443 34.980 32.500 0.062 0.000 1.271 244 K HN -0.286 nan 8.250 nan 0.000 0.430 245 P HA -0.133 nan 4.420 nan 0.000 0.260 245 P C -1.041 176.255 177.300 -0.008 0.000 1.172 245 P CA 0.298 63.308 63.100 -0.150 0.000 0.760 245 P CB 0.146 31.788 31.700 -0.097 0.000 0.773 246 F N 5.501 125.369 119.950 -0.137 0.000 2.375 246 F HA 0.388 4.907 4.527 -0.015 0.000 0.362 246 F C 0.651 176.473 175.800 0.037 0.000 1.129 246 F CA -0.377 57.622 58.000 -0.002 0.000 1.154 246 F CB 0.314 39.359 39.000 0.076 0.000 1.205 246 F HN 0.162 nan 8.300 nan 0.000 0.513 247 R N 6.881 127.085 120.500 -0.493 0.000 2.928 247 R HA 0.350 4.681 4.340 -0.015 0.000 0.248 247 R C -2.932 173.190 176.300 -0.296 0.000 1.796 247 R CA -1.478 54.407 56.100 -0.358 0.000 1.477 247 R CB 0.562 30.779 30.300 -0.138 0.000 1.484 247 R HN 0.370 nan 8.270 nan 0.000 0.623 248 P HA -0.023 nan 4.420 nan 0.000 0.269 248 P C 0.547 177.856 177.300 0.015 0.000 1.209 248 P CA -0.343 62.626 63.100 -0.218 0.000 0.776 248 P CB 1.139 32.670 31.700 -0.282 0.000 0.876 249 V N -1.495 118.434 119.914 0.024 0.000 3.621 249 V HA 0.243 4.354 4.120 -0.015 0.000 0.285 249 V C 0.130 176.331 176.094 0.178 0.000 1.346 249 V CA 0.367 62.752 62.300 0.142 0.000 1.104 249 V CB -1.268 30.606 31.823 0.086 0.000 0.913 249 V HN 0.690 nan 8.190 nan 0.000 0.432 250 N N -1.378 117.292 118.700 -0.050 0.000 2.934 250 N HA 0.276 5.007 4.740 -0.015 0.000 0.253 250 N C 0.294 175.323 175.510 -0.803 0.000 1.466 250 N CA -0.512 52.466 53.050 -0.119 0.000 0.858 250 N CB 1.447 39.913 38.487 -0.035 0.000 1.459 250 N HN -0.127 nan 8.380 nan 0.000 0.532 251 K N -0.577 119.441 120.400 -0.637 0.000 2.097 251 K HA -0.094 4.217 4.320 -0.015 0.000 0.205 251 K C 0.624 176.896 176.600 -0.546 0.000 1.050 251 K CA 1.533 57.266 56.287 -0.924 0.000 0.938 251 K CB -0.034 32.264 32.500 -0.338 0.000 0.718 251 K HN 0.530 nan 8.250 nan 0.000 0.442 252 E N 0.937 120.954 120.200 -0.306 0.000 2.051 252 E HA -0.197 4.144 4.350 -0.015 0.000 0.192 252 E C 2.034 178.523 176.600 -0.185 0.000 0.991 252 E CA 1.566 57.854 56.400 -0.187 0.000 0.799 252 E CB -0.101 29.535 29.700 -0.107 0.000 0.748 252 E HN 0.390 nan 8.360 nan 0.000 0.449 253 Q N -0.225 119.450 119.800 -0.208 0.000 2.124 253 Q HA -0.123 4.208 4.340 -0.015 0.000 0.202 253 Q C 2.286 178.214 176.000 -0.121 0.000 0.977 253 Q CA 1.819 57.540 55.803 -0.136 0.000 0.850 253 Q CB -0.373 28.289 28.738 -0.127 0.000 0.901 253 Q HN 0.491 nan 8.270 nan 0.000 0.429 254 T N -1.293 113.086 114.554 -0.292 0.000 2.812 254 T HA -0.161 4.179 4.350 -0.015 0.000 0.264 254 T C 1.824 176.470 174.700 -0.089 0.000 1.042 254 T CA 1.031 63.023 62.100 -0.179 0.000 1.140 254 T CB -0.171 68.432 68.868 -0.441 0.000 0.870 254 T HN 0.225 nan 8.240 nan 0.000 0.445 255 Q N 1.148 120.847 119.800 -0.168 0.000 2.084 255 Q HA 0.035 4.366 4.340 -0.015 0.000 0.202 255 Q C 2.820 178.801 176.000 -0.032 0.000 0.978 255 Q CA 1.509 57.257 55.803 -0.091 0.000 0.844 255 Q CB -0.519 28.156 28.738 -0.105 0.000 0.898 255 Q HN 0.743 nan 8.270 nan 0.000 0.426 256 A N 1.084 123.893 122.820 -0.018 0.000 1.933 256 A HA -0.131 4.180 4.320 -0.015 0.000 0.218 256 A C 2.275 179.909 177.584 0.084 0.000 1.175 256 A CA 1.623 53.677 52.037 0.028 0.000 0.628 256 A CB -0.693 18.326 19.000 0.032 0.000 0.814 256 A HN 0.403 nan 8.150 nan 0.000 0.444 257 A N -0.670 122.229 122.820 0.132 0.000 1.897 257 A HA 0.070 4.381 4.320 -0.015 0.000 0.215 257 A C 2.199 179.757 177.584 -0.043 0.000 1.181 257 A CA 1.553 53.710 52.037 0.200 0.000 0.620 257 A CB -0.863 18.385 19.000 0.413 0.000 0.821 257 A HN 0.362 nan 8.150 nan 0.000 0.443 258 V N 0.204 120.102 119.914 -0.026 0.000 2.332 258 V HA -0.243 3.868 4.120 -0.015 0.000 0.248 258 V C 2.778 178.833 176.094 -0.066 0.000 1.055 258 V CA 2.345 64.604 62.300 -0.069 0.000 1.038 258 V CB -0.866 30.943 31.823 -0.023 0.000 0.651 258 V HN 0.560 nan 8.190 nan 0.000 0.450 259 S N 0.021 115.705 115.700 -0.027 0.000 2.370 259 S HA -0.150 4.311 4.470 -0.015 0.000 0.226 259 S C 1.880 176.471 174.600 -0.014 0.000 1.033 259 S CA 1.585 59.777 58.200 -0.013 0.000 1.011 259 S CB -0.348 62.854 63.200 0.004 0.000 0.852 259 S HN 0.478 nan 8.310 nan 0.000 0.457 260 L N 0.664 121.881 121.223 -0.010 0.000 2.072 260 L HA -0.012 4.319 4.340 -0.015 0.000 0.205 260 L C 2.186 178.997 176.870 -0.098 0.000 1.079 260 L CA 0.916 55.764 54.840 0.013 0.000 0.752 260 L CB -0.476 41.694 42.059 0.184 0.000 0.906 260 L HN 0.267 nan 8.230 nan 0.000 0.436 261 L N -0.449 120.606 121.223 -0.280 0.000 2.201 261 L HA -0.182 4.149 4.340 -0.015 0.000 0.212 261 L C 2.422 179.274 176.870 -0.031 0.000 1.105 261 L CA 1.062 55.719 54.840 -0.304 0.000 0.775 261 L CB -0.415 41.380 42.059 -0.440 0.000 0.913 261 L HN 0.292 nan 8.230 nan 0.000 0.440 262 E N 0.196 120.380 120.200 -0.027 0.000 2.204 262 E HA -0.199 4.142 4.350 -0.015 0.000 0.194 262 E C 1.703 178.330 176.600 0.046 0.000 0.989 262 E CA 0.933 57.345 56.400 0.020 0.000 0.824 262 E CB 0.072 29.770 29.700 -0.002 0.000 0.756 262 E HN 0.488 nan 8.360 nan 0.000 0.477 263 K N 0.197 120.612 120.400 0.026 0.000 2.367 263 K HA 0.226 4.536 4.320 -0.015 0.000 0.194 263 K C 0.506 177.125 176.600 0.031 0.000 1.027 263 K CA -0.135 56.170 56.287 0.030 0.000 1.075 263 K CB 0.870 33.380 32.500 0.017 0.000 0.845 263 K HN -0.043 nan 8.250 nan 0.000 0.529 264 A N 1.779 124.602 122.820 0.004 0.000 2.366 264 A HA 0.244 4.554 4.320 -0.015 0.000 0.249 264 A C -0.070 177.499 177.584 -0.025 0.000 1.084 264 A CA -0.273 51.715 52.037 -0.081 0.000 0.794 264 A CB 0.375 19.209 19.000 -0.278 0.000 1.034 264 A HN 0.061 nan 8.150 nan 0.000 0.491 265 R N 0.275 120.737 120.500 -0.063 0.000 2.312 265 R HA 0.366 4.697 4.340 -0.015 0.000 0.311 265 R C -1.617 174.653 176.300 -0.050 0.000 1.004 265 R CA -0.003 56.118 56.100 0.034 0.000 0.902 265 R CB 0.654 30.965 30.300 0.019 0.000 1.073 265 R HN 0.667 nan 8.270 nan 0.000 0.457 266 Y N 0.270 120.567 120.300 -0.004 0.000 2.342 266 Y HA 0.342 4.882 4.550 -0.016 0.000 0.334 266 Y C 0.691 176.592 175.900 0.001 0.000 1.067 266 Y CA -0.294 57.804 58.100 -0.003 0.000 1.128 266 Y CB 1.796 40.248 38.460 -0.012 0.000 1.200 266 Y HN 0.575 nan 8.280 nan 0.000 0.464 267 S N 0.016 115.789 115.700 0.123 0.000 2.537 267 S HA 0.584 5.045 4.470 -0.015 0.000 0.270 267 S C -1.498 173.140 174.600 0.063 0.000 1.142 267 S CA -1.087 57.159 58.200 0.077 0.000 0.870 267 S CB 0.988 64.212 63.200 0.040 0.000 1.112 267 S HN 0.308 nan 8.310 nan 0.000 0.466 268 V N 3.864 123.809 119.914 0.051 0.000 2.421 268 V HA 0.087 4.198 4.120 -0.015 0.000 0.271 268 V C 1.129 177.240 176.094 0.027 0.000 1.031 268 V CA -0.301 62.023 62.300 0.040 0.000 1.032 268 V CB 0.513 32.356 31.823 0.033 0.000 1.009 268 V HN 0.899 nan 8.190 nan 0.000 0.477 269 L N 3.809 125.046 121.223 0.024 0.000 2.162 269 L HA 0.305 4.636 4.340 -0.015 0.000 0.205 269 L C 0.913 177.788 176.870 0.008 0.000 1.086 269 L CA 1.499 56.345 54.840 0.011 0.000 0.778 269 L CB -0.005 42.057 42.059 0.005 0.000 0.928 269 L HN 0.917 nan 8.230 nan 0.000 0.446 270 E N -0.681 119.527 120.200 0.012 0.000 2.388 270 E HA 0.235 4.576 4.350 -0.015 0.000 0.282 270 E C -1.152 175.457 176.600 0.015 0.000 1.026 270 E CA -0.671 55.735 56.400 0.010 0.000 0.820 270 E CB 1.603 31.305 29.700 0.004 0.000 1.226 270 E HN 0.060 nan 8.360 nan 0.000 0.432 271 R N 2.988 123.496 120.500 0.014 0.000 2.473 271 R HA 0.273 4.604 4.340 -0.015 0.000 0.303 271 R C -1.335 174.974 176.300 0.015 0.000 1.002 271 R CA -0.512 55.598 56.100 0.016 0.000 0.884 271 R CB 1.248 31.558 30.300 0.017 0.000 1.173 271 R HN 0.370 nan 8.270 nan 0.000 0.464 272 E N 3.204 123.414 120.200 0.017 0.000 2.092 272 E HA 0.121 4.462 4.350 -0.015 0.000 0.271 272 E C -1.331 175.280 176.600 0.020 0.000 0.919 272 E CA -0.410 55.999 56.400 0.016 0.000 0.760 272 E CB 1.785 31.494 29.700 0.015 0.000 1.106 272 E HN 0.515 nan 8.360 nan 0.000 0.408 273 D N 3.724 124.136 120.400 0.020 0.000 2.414 273 D HA 0.162 4.793 4.640 -0.015 0.000 0.232 273 D C -0.756 175.560 176.300 0.025 0.000 1.070 273 D CA -0.398 53.616 54.000 0.024 0.000 0.839 273 D CB 0.602 41.416 40.800 0.022 0.000 1.079 273 D HN 0.330 nan 8.370 nan 0.000 0.521 274 K N 2.497 122.915 120.400 0.030 0.000 2.422 274 K HA 0.623 4.934 4.320 -0.015 0.000 0.251 274 K C -2.993 173.634 176.600 0.046 0.000 0.933 274 K CA -1.823 54.483 56.287 0.032 0.000 0.798 274 K CB 2.703 35.220 32.500 0.027 0.000 1.238 274 K HN 0.029 nan 8.250 nan 0.000 0.428 275 P HA 0.041 nan 4.420 nan 0.000 0.276 275 P C -0.717 176.630 177.300 0.079 0.000 1.230 275 P CA 0.019 63.160 63.100 0.067 0.000 0.776 275 P CB 1.234 32.964 31.700 0.051 0.000 0.888 276 T N -0.679 113.947 114.554 0.119 0.000 2.864 276 T HA 0.814 5.154 4.350 -0.015 0.000 0.289 276 T C -0.252 174.572 174.700 0.208 0.000 1.082 276 T CA -0.635 61.539 62.100 0.123 0.000 1.009 276 T CB 1.636 70.552 68.868 0.081 0.000 1.234 276 T HN 0.581 nan 8.240 nan 0.000 0.526 277 T N -1.972 112.700 114.554 0.196 0.000 2.843 277 T HA 0.769 5.110 4.350 -0.015 0.000 0.302 277 T C -0.799 174.057 174.700 0.260 0.000 1.232 277 T CA -0.658 61.608 62.100 0.276 0.000 1.009 277 T CB 1.441 70.426 68.868 0.194 0.000 1.254 277 T HN 1.362 nan 8.240 nan 0.000 0.504 278 S N 0.282 116.208 115.700 0.377 0.000 2.521 278 S HA 0.742 5.202 4.470 -0.015 0.000 0.295 278 S C -1.080 173.776 174.600 0.426 0.000 1.098 278 S CA -1.071 57.358 58.200 0.382 0.000 0.999 278 S CB 1.408 64.916 63.200 0.512 0.000 1.034 278 S HN 0.870 nan 8.310 nan 0.000 0.483 279 K N 2.335 122.810 120.400 0.125 0.000 2.156 279 K HA 0.610 4.921 4.320 -0.015 0.000 0.254 279 K C -2.608 173.521 176.600 -0.785 0.000 0.950 279 K CA -2.271 53.908 56.287 -0.180 0.000 0.849 279 K CB 1.252 33.694 32.500 -0.097 0.000 1.100 279 K HN 0.486 nan 8.250 nan 0.000 0.434 280 P HA 0.032 nan 4.420 nan 0.000 0.274 280 P C -0.155 176.681 177.300 -0.773 0.000 1.246 280 P CA -0.319 61.807 63.100 -1.624 0.000 0.795 280 P CB 0.664 31.729 31.700 -1.059 0.000 1.006 281 G N -0.105 108.281 108.800 -0.690 0.000 2.580 281 G HA2 0.475 4.426 3.960 -0.015 0.000 0.278 281 G HA3 0.475 4.426 3.960 -0.015 0.000 0.278 281 G C -0.204 174.302 174.900 -0.657 0.000 1.212 281 G CA -0.328 44.478 45.100 -0.490 0.000 0.939 281 G HN 0.687 nan 8.290 nan 0.000 0.513 282 A N 0.758 123.149 122.820 -0.714 0.000 2.346 282 A HA 0.641 4.951 4.320 -0.015 0.000 0.252 282 A C -1.578 175.546 177.584 -0.767 0.000 1.089 282 A CA -0.942 50.380 52.037 -1.191 0.000 0.797 282 A CB 0.078 18.657 19.000 -0.702 0.000 1.047 282 A HN 0.575 nan 8.150 nan 0.000 0.494 283 P HA 0.143 nan 4.420 nan 0.000 0.271 283 P C -0.631 176.500 177.300 -0.281 0.000 1.233 283 P CA 0.033 62.904 63.100 -0.383 0.000 0.789 283 P CB 0.209 31.844 31.700 -0.109 0.000 0.951 284 F N 0.491 120.393 119.950 -0.080 0.000 2.450 284 F HA 0.234 4.752 4.527 -0.016 0.000 0.339 284 F C 1.283 177.054 175.800 -0.049 0.000 1.146 284 F CA 0.058 58.019 58.000 -0.065 0.000 1.267 284 F CB -0.202 38.772 39.000 -0.044 0.000 1.178 284 F HN 0.193 nan 8.300 nan 0.000 0.585 285 I N -2.754 117.937 120.570 0.201 0.000 3.206 285 I HA 0.473 4.633 4.170 -0.015 0.000 0.313 285 I C 0.718 176.866 176.117 0.051 0.000 1.103 285 I CA -0.848 60.504 61.300 0.087 0.000 0.985 285 I CB 1.445 39.482 38.000 0.062 0.000 1.240 285 I HN 0.422 nan 8.210 nan 0.000 0.464 286 T N 1.184 115.751 114.554 0.021 0.000 2.607 286 T HA -0.213 4.127 4.350 -0.015 0.000 0.267 286 T C 1.948 176.650 174.700 0.003 0.000 1.049 286 T CA 2.720 64.828 62.100 0.013 0.000 1.162 286 T CB -0.563 68.341 68.868 0.059 0.000 0.863 286 T HN 0.865 nan 8.240 nan 0.000 0.424 287 S N 1.953 117.660 115.700 0.012 0.000 2.359 287 S HA -0.191 4.269 4.470 -0.015 0.000 0.224 287 S C 2.335 176.880 174.600 -0.093 0.000 1.035 287 S CA 1.989 60.113 58.200 -0.126 0.000 1.018 287 S CB -1.408 61.663 63.200 -0.216 0.000 0.876 287 S HN 0.735 nan 8.310 nan 0.000 0.448 288 T N 0.348 114.889 114.554 -0.022 0.000 2.915 288 T HA 0.060 4.401 4.350 -0.015 0.000 0.269 288 T C 1.719 176.351 174.700 -0.113 0.000 1.071 288 T CA 1.031 63.147 62.100 0.028 0.000 1.132 288 T CB -0.652 68.321 68.868 0.174 0.000 0.878 288 T HN 0.287 nan 8.240 nan 0.000 0.479 289 L N 1.024 122.086 121.223 -0.268 0.000 2.056 289 L HA 0.065 4.396 4.340 -0.015 0.000 0.207 289 L C 2.696 179.336 176.870 -0.383 0.000 1.078 289 L CA 1.655 56.086 54.840 -0.682 0.000 0.749 289 L CB -0.828 40.959 42.059 -0.454 0.000 0.901 289 L HN 0.225 nan 8.230 nan 0.000 0.433 290 Q N -0.981 118.701 119.800 -0.195 0.000 2.084 290 Q HA -0.288 4.043 4.340 -0.015 0.000 0.202 290 Q C 2.261 178.203 176.000 -0.097 0.000 0.978 290 Q CA 1.923 57.659 55.803 -0.110 0.000 0.844 290 Q CB -0.181 28.513 28.738 -0.073 0.000 0.898 290 Q HN 0.581 nan 8.270 nan 0.000 0.426 291 Q N 0.401 120.140 119.800 -0.102 0.000 2.046 291 Q HA -0.108 4.223 4.340 -0.015 0.000 0.200 291 Q C 1.869 177.829 176.000 -0.065 0.000 0.975 291 Q CA 1.712 57.478 55.803 -0.062 0.000 0.836 291 Q CB -0.327 28.387 28.738 -0.040 0.000 0.896 291 Q HN 0.344 nan 8.270 nan 0.000 0.428 292 A N 0.446 123.203 122.820 -0.105 0.000 1.877 292 A HA -0.044 4.266 4.320 -0.015 0.000 0.216 292 A C 2.317 179.831 177.584 -0.115 0.000 1.186 292 A CA 1.879 53.871 52.037 -0.075 0.000 0.620 292 A CB -1.261 17.703 19.000 -0.060 0.000 0.822 292 A HN 0.541 nan 8.150 nan 0.000 0.443 293 A N -0.962 121.757 122.820 -0.169 0.000 1.933 293 A HA -0.092 4.219 4.320 -0.015 0.000 0.218 293 A C 2.466 179.970 177.584 -0.133 0.000 1.175 293 A CA 2.183 54.139 52.037 -0.135 0.000 0.628 293 A CB -0.825 18.174 19.000 -0.002 0.000 0.814 293 A HN 0.542 nan 8.150 nan 0.000 0.444 294 S N -1.190 114.474 115.700 -0.061 0.000 2.345 294 S HA -0.114 4.347 4.470 -0.015 0.000 0.219 294 S C 2.098 176.661 174.600 -0.061 0.000 1.031 294 S CA 2.059 60.240 58.200 -0.033 0.000 0.984 294 S CB -0.522 62.675 63.200 -0.006 0.000 0.874 294 S HN 0.595 nan 8.310 nan 0.000 0.451 295 T N 1.935 116.458 114.554 -0.053 0.000 2.777 295 T HA 0.043 4.384 4.350 -0.015 0.000 0.266 295 T C 1.963 176.627 174.700 -0.061 0.000 1.040 295 T CA 1.033 63.108 62.100 -0.042 0.000 1.141 295 T CB -0.117 68.740 68.868 -0.018 0.000 0.868 295 T HN 0.382 nan 8.240 nan 0.000 0.444 296 R N 0.152 120.600 120.500 -0.086 0.000 2.090 296 R HA 0.278 4.609 4.340 -0.015 0.000 0.219 296 R C 1.939 178.125 176.300 -0.191 0.000 1.100 296 R CA 0.683 56.724 56.100 -0.098 0.000 0.991 296 R CB -0.040 30.226 30.300 -0.056 0.000 0.893 296 R HN 0.315 nan 8.270 nan 0.000 0.443 297 L N -0.783 120.229 121.223 -0.353 0.000 2.664 297 L HA 0.341 4.671 4.340 -0.015 0.000 0.233 297 L C 0.835 177.323 176.870 -0.636 0.000 1.113 297 L CA 0.183 54.618 54.840 -0.675 0.000 0.896 297 L CB 0.643 41.895 42.059 -1.346 0.000 1.163 297 L HN 0.403 nan 8.230 nan 0.000 0.497 298 G N 0.550 109.167 108.800 -0.304 0.000 2.176 298 G HA2 -0.284 3.667 3.960 -0.015 0.000 0.252 298 G HA3 -0.284 3.667 3.960 -0.015 0.000 0.252 298 G C -0.101 174.870 174.900 0.119 0.000 1.024 298 G CA -0.240 44.811 45.100 -0.081 0.000 0.755 298 G HN 0.113 nan 8.290 nan 0.000 0.507 299 F N 1.188 121.128 119.950 -0.016 0.000 2.404 299 F HA 0.639 5.156 4.527 -0.016 0.000 0.345 299 F C 1.241 177.025 175.800 -0.026 0.000 1.110 299 F CA -1.161 56.828 58.000 -0.019 0.000 1.130 299 F CB 0.950 39.938 39.000 -0.020 0.000 1.129 299 F HN 0.194 nan 8.300 nan 0.000 0.500 300 G N 1.660 110.559 108.800 0.164 0.000 2.599 300 G HA2 0.345 4.296 3.960 -0.015 0.000 0.264 300 G HA3 0.345 4.296 3.960 -0.015 0.000 0.264 300 G C 0.830 175.766 174.900 0.060 0.000 1.200 300 G CA -0.644 44.498 45.100 0.070 0.000 0.896 300 G HN 0.490 nan 8.290 nan 0.000 0.536 301 V N 0.399 120.338 119.914 0.041 0.000 2.407 301 V HA -0.172 3.939 4.120 -0.015 0.000 0.248 301 V C 2.813 178.923 176.094 0.027 0.000 1.055 301 V CA 2.332 64.654 62.300 0.037 0.000 1.049 301 V CB -0.533 31.320 31.823 0.049 0.000 0.662 301 V HN 0.861 nan 8.190 nan 0.000 0.455 302 K N 0.526 120.940 120.400 0.022 0.000 2.026 302 K HA -0.245 4.066 4.320 -0.015 0.000 0.208 302 K C 2.303 178.893 176.600 -0.016 0.000 1.048 302 K CA 1.918 58.211 56.287 0.010 0.000 0.929 302 K CB -0.180 32.327 32.500 0.011 0.000 0.713 302 K HN 0.390 nan 8.250 nan 0.000 0.439 303 K N -0.032 120.345 120.400 -0.039 0.000 2.026 303 K HA -0.125 4.186 4.320 -0.015 0.000 0.208 303 K C 1.902 178.436 176.600 -0.111 0.000 1.048 303 K CA 2.049 58.269 56.287 -0.112 0.000 0.929 303 K CB -0.188 32.194 32.500 -0.195 0.000 0.713 303 K HN 0.138 nan 8.250 nan 0.000 0.439 304 T N 1.472 116.001 114.554 -0.041 0.000 2.665 304 T HA -0.168 4.173 4.350 -0.015 0.000 0.268 304 T C 1.768 176.463 174.700 -0.007 0.000 1.035 304 T CA 1.653 63.756 62.100 0.006 0.000 1.151 304 T CB -0.082 68.817 68.868 0.052 0.000 0.862 304 T HN 0.198 nan 8.240 nan 0.000 0.438 305 M N 0.288 119.883 119.600 -0.008 0.000 2.254 305 M HA 0.180 4.651 4.480 -0.015 0.000 0.265 305 M C 2.219 178.520 176.300 0.001 0.000 1.066 305 M CA 1.154 56.448 55.300 -0.010 0.000 1.123 305 M CB -1.095 31.500 32.600 -0.008 0.000 1.388 305 M HN 0.322 nan 8.290 nan 0.000 0.425 306 M N -1.000 118.597 119.600 -0.005 0.000 2.200 306 M HA -0.139 4.331 4.480 -0.015 0.000 0.265 306 M C 2.158 178.467 176.300 0.014 0.000 1.066 306 M CA 1.374 56.677 55.300 0.005 0.000 1.127 306 M CB -0.331 32.262 32.600 -0.012 0.000 1.379 306 M HN 0.213 nan 8.290 nan 0.000 0.420 307 M N -0.382 119.212 119.600 -0.010 0.000 2.200 307 M HA -0.064 4.407 4.480 -0.015 0.000 0.265 307 M C 2.459 178.803 176.300 0.073 0.000 1.066 307 M CA 1.320 56.627 55.300 0.012 0.000 1.127 307 M CB -0.537 32.038 32.600 -0.041 0.000 1.379 307 M HN 0.323 nan 8.290 nan 0.000 0.420 308 A N 0.173 123.032 122.820 0.065 0.000 1.902 308 A HA -0.244 4.067 4.320 -0.015 0.000 0.217 308 A C 2.037 179.708 177.584 0.146 0.000 1.181 308 A CA 1.865 53.959 52.037 0.095 0.000 0.623 308 A CB -0.856 18.162 19.000 0.030 0.000 0.818 308 A HN 0.566 nan 8.150 nan 0.000 0.443 309 Q N -0.511 119.360 119.800 0.119 0.000 2.061 309 Q HA -0.216 4.115 4.340 -0.015 0.000 0.204 309 Q C 2.329 178.464 176.000 0.226 0.000 0.984 309 Q CA 1.706 57.625 55.803 0.194 0.000 0.846 309 Q CB -0.125 28.697 28.738 0.139 0.000 0.902 309 Q HN 0.670 nan 8.270 nan 0.000 0.421 310 R N -0.125 120.465 120.500 0.150 0.000 2.081 310 R HA -0.118 4.212 4.340 -0.015 0.000 0.235 310 R C 2.446 178.842 176.300 0.161 0.000 1.131 310 R CA 1.341 57.517 56.100 0.126 0.000 0.960 310 R CB -0.326 30.029 30.300 0.091 0.000 0.856 310 R HN 0.328 nan 8.270 nan 0.000 0.436 311 L N -0.518 120.837 121.223 0.220 0.000 2.046 311 L HA -0.215 4.116 4.340 -0.015 0.000 0.208 311 L C 2.480 179.522 176.870 0.286 0.000 1.077 311 L CA 1.244 56.273 54.840 0.315 0.000 0.747 311 L CB -0.545 41.723 42.059 0.348 0.000 0.896 311 L HN 0.206 nan 8.230 nan 0.000 0.432 312 Y N 1.197 121.592 120.300 0.159 0.000 2.133 312 Y HA -0.225 4.316 4.550 -0.015 0.000 0.287 312 Y C 2.397 178.361 175.900 0.106 0.000 1.134 312 Y CA 1.572 59.764 58.100 0.154 0.000 1.133 312 Y CB -0.267 38.302 38.460 0.182 0.000 0.987 312 Y HN 0.155 nan 8.280 nan 0.000 0.502 313 E N 0.024 120.137 120.200 -0.145 0.000 2.265 313 E HA -0.113 4.228 4.350 -0.015 0.000 0.196 313 E C 1.933 178.386 176.600 -0.245 0.000 0.996 313 E CA 0.690 56.924 56.400 -0.277 0.000 0.832 313 E CB -0.199 29.476 29.700 -0.041 0.000 0.756 313 E HN 0.575 nan 8.360 nan 0.000 0.491 314 A N 0.335 123.027 122.820 -0.213 0.000 2.251 314 A HA 0.279 4.590 4.320 -0.015 0.000 0.209 314 A C 1.654 178.886 177.584 -0.586 0.000 1.187 314 A CA 0.681 52.500 52.037 -0.363 0.000 0.823 314 A CB -0.104 18.698 19.000 -0.330 0.000 0.846 314 A HN 0.291 nan 8.150 nan 0.000 0.486 315 G N -2.166 106.403 108.800 -0.384 0.000 2.137 315 G HA2 -0.313 3.637 3.960 -0.015 0.000 0.237 315 G HA3 -0.313 3.637 3.960 -0.015 0.000 0.237 315 G C 0.367 175.174 174.900 -0.155 0.000 1.002 315 G CA 0.657 45.598 45.100 -0.266 0.000 0.702 315 G HN 0.468 nan 8.290 nan 0.000 0.515 316 Y N -0.232 120.120 120.300 0.086 0.000 2.509 316 Y HA 0.449 4.989 4.550 -0.015 0.000 0.270 316 Y C 1.815 177.888 175.900 0.288 0.000 1.103 316 Y CA 0.369 58.557 58.100 0.147 0.000 1.278 316 Y CB 0.240 38.733 38.460 0.055 0.000 1.087 316 Y HN 0.663 nan 8.280 nan 0.000 0.542 317 I N -3.379 117.430 120.570 0.399 0.000 3.174 317 I HA 0.605 4.765 4.170 -0.015 0.000 0.313 317 I C 0.006 176.318 176.117 0.324 0.000 1.155 317 I CA -1.330 60.164 61.300 0.325 0.000 0.977 317 I CB 1.939 40.125 38.000 0.310 0.000 1.248 317 I HN -0.124 nan 8.210 nan 0.000 0.453 318 T N -0.424 114.268 114.554 0.229 0.000 2.726 318 T HA 0.215 4.556 4.350 -0.015 0.000 0.294 318 T C -0.107 174.759 174.700 0.277 0.000 1.013 318 T CA -0.068 62.191 62.100 0.264 0.000 0.996 318 T CB 0.369 69.321 68.868 0.139 0.000 1.016 318 T HN 0.511 nan 8.240 nan 0.000 0.529 319 Y N 2.716 123.033 120.300 0.028 0.000 2.811 319 Y HA 0.059 4.600 4.550 -0.015 0.000 0.334 319 Y C 1.643 177.410 175.900 -0.222 0.000 1.247 319 Y CA -1.063 56.819 58.100 -0.363 0.000 1.526 319 Y CB 0.419 38.705 38.460 -0.290 0.000 1.284 319 Y HN 0.641 nan 8.280 nan 0.000 0.586 320 M N 4.443 123.600 119.600 -0.739 0.000 2.561 320 M HA 0.222 4.693 4.480 -0.015 0.000 0.238 320 M C -0.518 175.448 176.300 -0.557 0.000 1.131 320 M CA 1.042 56.051 55.300 -0.484 0.000 1.046 320 M CB -0.372 32.053 32.600 -0.292 0.000 1.532 320 M HN 0.538 nan 8.290 nan 0.000 0.497 321 R N 1.201 121.125 120.500 -0.962 0.000 2.287 321 R HA 0.549 4.879 4.340 -0.015 0.000 0.316 321 R C -0.790 175.310 176.300 -0.334 0.000 1.050 321 R CA -0.015 55.740 56.100 -0.575 0.000 0.983 321 R CB 1.165 31.112 30.300 -0.588 0.000 1.140 321 R HN 0.259 nan 8.270 nan 0.000 0.528 322 T N 0.135 114.568 114.554 -0.202 0.000 2.840 322 T HA 0.112 4.453 4.350 -0.015 0.000 0.317 322 T C -1.119 173.538 174.700 -0.071 0.000 1.401 322 T CA -0.692 61.318 62.100 -0.151 0.000 1.028 322 T CB 1.438 70.259 68.868 -0.079 0.000 1.317 322 T HN 0.639 nan 8.240 nan 0.000 0.495 323 D N 1.059 121.421 120.400 -0.064 0.000 2.563 323 D HA 0.210 4.841 4.640 -0.015 0.000 0.237 323 D C 0.025 176.343 176.300 0.030 0.000 1.282 323 D CA -0.275 53.728 54.000 0.005 0.000 0.816 323 D CB 0.406 41.214 40.800 0.013 0.000 1.066 323 D HN 0.300 nan 8.370 nan 0.000 0.501 324 S N 0.130 115.854 115.700 0.040 0.000 2.451 324 S HA 0.402 4.862 4.470 -0.015 0.000 0.301 324 S C 0.881 175.527 174.600 0.076 0.000 1.116 324 S CA -0.309 57.940 58.200 0.081 0.000 1.093 324 S CB 1.248 64.533 63.200 0.142 0.000 1.017 324 S HN 0.194 nan 8.310 nan 0.000 0.482 325 T N 1.431 116.032 114.554 0.078 0.000 3.163 325 T HA 0.205 4.546 4.350 -0.015 0.000 0.252 325 T C 0.417 175.185 174.700 0.113 0.000 1.056 325 T CA -0.475 61.669 62.100 0.072 0.000 0.947 325 T CB -0.679 68.228 68.868 0.065 0.000 1.016 325 T HN 0.540 nan 8.240 nan 0.000 0.554 326 N N 1.332 120.098 118.700 0.110 0.000 2.508 326 N HA 0.354 5.085 4.740 -0.015 0.000 0.264 326 N C -0.925 174.657 175.510 0.119 0.000 1.216 326 N CA -0.297 52.821 53.050 0.113 0.000 0.943 326 N CB 0.323 38.866 38.487 0.093 0.000 1.113 326 N HN 0.331 nan 8.380 nan 0.000 0.447 327 L N 1.637 122.937 121.223 0.128 0.000 2.385 327 L HA 0.387 4.718 4.340 -0.015 0.000 0.273 327 L C 0.225 177.164 176.870 0.115 0.000 0.990 327 L CA -1.015 53.913 54.840 0.146 0.000 0.821 327 L CB 1.784 43.973 42.059 0.216 0.000 1.279 327 L HN 0.682 nan 8.230 nan 0.000 0.412 328 S N 1.193 116.954 115.700 0.102 0.000 2.580 328 S HA -0.005 4.456 4.470 -0.015 0.000 0.266 328 S C 0.827 175.478 174.600 0.086 0.000 1.354 328 S CA -0.063 58.186 58.200 0.081 0.000 1.008 328 S CB 1.213 64.456 63.200 0.070 0.000 0.898 328 S HN 0.818 nan 8.310 nan 0.000 0.555 329 Q N 0.505 120.344 119.800 0.066 0.000 2.084 329 Q HA -0.204 4.127 4.340 -0.015 0.000 0.202 329 Q C 1.111 177.155 176.000 0.073 0.000 0.978 329 Q CA 2.044 57.883 55.803 0.061 0.000 0.844 329 Q CB -0.305 28.459 28.738 0.045 0.000 0.898 329 Q HN 0.844 nan 8.270 nan 0.000 0.426 330 D N 0.074 120.517 120.400 0.072 0.000 2.117 330 D HA -0.147 4.484 4.640 -0.015 0.000 0.197 330 D C 1.720 178.087 176.300 0.112 0.000 0.987 330 D CA 1.327 55.373 54.000 0.078 0.000 0.829 330 D CB -0.189 40.648 40.800 0.062 0.000 0.961 330 D HN 0.419 nan 8.370 nan 0.000 0.460 331 A N 0.694 123.593 122.820 0.132 0.000 1.902 331 A HA -0.123 4.188 4.320 -0.015 0.000 0.217 331 A C 2.556 180.311 177.584 0.286 0.000 1.181 331 A CA 1.105 53.271 52.037 0.214 0.000 0.623 331 A CB -0.684 18.428 19.000 0.188 0.000 0.818 331 A HN 0.143 nan 8.150 nan 0.000 0.443 332 V N 1.299 121.328 119.914 0.190 0.000 2.358 332 V HA -0.244 3.867 4.120 -0.015 0.000 0.246 332 V C 2.528 178.675 176.094 0.088 0.000 1.047 332 V CA 2.046 64.418 62.300 0.120 0.000 1.035 332 V CB -0.941 30.930 31.823 0.081 0.000 0.658 332 V HN 0.783 nan 8.190 nan 0.000 0.452 333 N N 0.311 119.067 118.700 0.094 0.000 2.120 333 N HA -0.217 4.513 4.740 -0.015 0.000 0.188 333 N C 2.047 177.619 175.510 0.104 0.000 1.024 333 N CA 2.126 55.225 53.050 0.082 0.000 0.852 333 N CB -0.112 38.419 38.487 0.073 0.000 1.003 333 N HN 0.546 nan 8.380 nan 0.000 0.424 334 M N 0.529 120.211 119.600 0.136 0.000 2.080 334 M HA -0.137 4.334 4.480 -0.015 0.000 0.260 334 M C 2.134 178.549 176.300 0.190 0.000 1.068 334 M CA 1.528 56.931 55.300 0.171 0.000 1.109 334 M CB -0.251 32.469 32.600 0.200 0.000 1.342 334 M HN 0.020 nan 8.290 nan 0.000 0.405 335 V N 0.487 120.492 119.914 0.150 0.000 2.453 335 V HA -0.193 3.918 4.120 -0.015 0.000 0.247 335 V C 2.260 178.388 176.094 0.057 0.000 1.048 335 V CA 1.743 64.058 62.300 0.024 0.000 1.049 335 V CB -0.530 31.044 31.823 -0.415 0.000 0.672 335 V HN 0.542 nan 8.190 nan 0.000 0.457 336 R N -0.077 120.453 120.500 0.051 0.000 2.092 336 R HA -0.066 4.264 4.340 -0.015 0.000 0.231 336 R C 2.338 178.701 176.300 0.106 0.000 1.119 336 R CA 1.365 57.507 56.100 0.069 0.000 0.970 336 R CB -0.825 29.506 30.300 0.051 0.000 0.864 336 R HN 0.612 nan 8.270 nan 0.000 0.440 337 G N -0.047 108.821 108.800 0.114 0.000 2.418 337 G HA2 -0.322 3.629 3.960 -0.015 0.000 0.217 337 G HA3 -0.322 3.629 3.960 -0.015 0.000 0.217 337 G C 1.210 176.179 174.900 0.114 0.000 1.158 337 G CA 0.548 45.710 45.100 0.103 0.000 0.771 337 G HN 0.323 nan 8.290 nan 0.000 0.545 338 Y N 1.199 121.537 120.300 0.063 0.000 2.145 338 Y HA -0.045 4.495 4.550 -0.015 0.000 0.286 338 Y C 2.617 178.550 175.900 0.056 0.000 1.145 338 Y CA 1.349 59.489 58.100 0.067 0.000 1.148 338 Y CB -0.147 38.378 38.460 0.109 0.000 0.981 338 Y HN 0.175 nan 8.280 nan 0.000 0.507 339 I N -1.096 119.667 120.570 0.322 0.000 2.226 339 I HA -0.336 3.824 4.170 -0.015 0.000 0.245 339 I C 2.768 179.003 176.117 0.197 0.000 1.100 339 I CA 1.684 63.199 61.300 0.358 0.000 1.374 339 I CB -0.644 37.537 38.000 0.301 0.000 1.057 339 I HN 0.210 nan 8.210 nan 0.000 0.413 340 S N 0.558 116.328 115.700 0.118 0.000 2.368 340 S HA -0.205 4.256 4.470 -0.015 0.000 0.225 340 S C 1.690 176.289 174.600 -0.001 0.000 1.030 340 S CA 1.831 60.078 58.200 0.079 0.000 0.999 340 S CB -0.235 63.002 63.200 0.062 0.000 0.844 340 S HN 0.379 nan 8.310 nan 0.000 0.459 341 D N 1.089 121.437 120.400 -0.086 0.000 2.149 341 D HA 0.040 4.671 4.640 -0.015 0.000 0.201 341 D C 1.595 177.728 176.300 -0.279 0.000 0.972 341 D CA 0.786 54.688 54.000 -0.163 0.000 0.835 341 D CB -0.363 40.323 40.800 -0.190 0.000 0.966 341 D HN 0.466 nan 8.370 nan 0.000 0.476 342 N N -0.899 117.518 118.700 -0.472 0.000 2.322 342 N HA 0.049 4.780 4.740 -0.015 0.000 0.181 342 N C 0.657 175.669 175.510 -0.830 0.000 1.088 342 N CA 0.262 52.878 53.050 -0.724 0.000 0.885 342 N CB 0.530 38.331 38.487 -1.143 0.000 1.013 342 N HN 0.156 nan 8.380 nan 0.000 0.472 343 F N -0.051 119.830 119.950 -0.115 0.000 2.729 343 F HA 0.383 4.901 4.527 -0.015 0.000 0.304 343 F C 1.286 177.075 175.800 -0.019 0.000 1.008 343 F CA 0.271 58.147 58.000 -0.207 0.000 1.188 343 F CB 0.396 39.153 39.000 -0.406 0.000 0.980 343 F HN -0.077 nan 8.300 nan 0.000 0.627 344 G N 0.969 109.919 108.800 0.250 0.000 2.459 344 G HA2 -0.105 3.846 3.960 -0.015 0.000 0.685 344 G HA3 -0.105 3.846 3.960 -0.015 0.000 0.685 344 G C 0.444 175.533 174.900 0.314 0.000 1.303 344 G CA -0.351 44.911 45.100 0.271 0.000 0.907 344 G HN 0.310 nan 8.290 nan 0.000 0.632 345 K N -0.260 120.254 120.400 0.189 0.000 2.209 345 K HA -0.024 4.287 4.320 -0.015 0.000 0.204 345 K C 1.831 178.493 176.600 0.105 0.000 1.048 345 K CA 1.562 57.925 56.287 0.128 0.000 0.940 345 K CB -0.032 32.504 32.500 0.061 0.000 0.729 345 K HN 0.243 nan 8.250 nan 0.000 0.451 346 K N 0.403 120.855 120.400 0.086 0.000 2.362 346 K HA -0.102 4.208 4.320 -0.015 0.000 0.200 346 K C 1.106 177.657 176.600 -0.083 0.000 1.046 346 K CA 1.150 57.351 56.287 -0.143 0.000 0.952 346 K CB -0.155 32.126 32.500 -0.365 0.000 0.753 346 K HN 0.412 nan 8.250 nan 0.000 0.466 347 Y N -0.364 120.085 120.300 0.248 0.000 2.457 347 Y HA 0.156 4.696 4.550 -0.016 0.000 0.263 347 Y C 0.432 176.428 175.900 0.160 0.000 1.164 347 Y CA -0.556 57.700 58.100 0.260 0.000 1.274 347 Y CB 0.395 38.978 38.460 0.204 0.000 1.097 347 Y HN -0.143 nan 8.280 nan 0.000 0.523 348 L N 2.242 123.599 121.223 0.223 0.000 2.287 348 L HA 0.539 4.870 4.340 -0.015 0.000 0.287 348 L C -2.650 174.268 176.870 0.080 0.000 1.022 348 L CA -2.365 52.561 54.840 0.143 0.000 0.814 348 L CB 0.823 42.958 42.059 0.126 0.000 1.217 348 L HN -0.194 nan 8.230 nan 0.000 0.420 349 P HA 0.097 nan 4.420 nan 0.000 0.272 349 P C 0.299 177.608 177.300 0.014 0.000 1.230 349 P CA -0.257 62.860 63.100 0.029 0.000 0.788 349 P CB 0.624 32.333 31.700 0.015 0.000 0.949 350 E N 0.655 120.855 120.200 0.001 0.000 2.070 350 E HA -0.127 4.214 4.350 -0.015 0.000 0.197 350 E C -0.229 176.370 176.600 -0.003 0.000 1.004 350 E CA 1.293 57.691 56.400 -0.003 0.000 0.805 350 E CB 0.038 29.732 29.700 -0.011 0.000 0.744 350 E HN 0.369 nan 8.360 nan 0.000 0.451 351 S N 0.492 116.186 115.700 -0.011 0.000 2.599 351 S HA 0.474 4.935 4.470 -0.015 0.000 0.294 351 S C -2.610 171.976 174.600 -0.023 0.000 1.094 351 S CA -1.377 56.814 58.200 -0.015 0.000 0.931 351 S CB 1.857 65.043 63.200 -0.022 0.000 1.093 351 S HN 0.066 nan 8.310 nan 0.000 0.488 352 P HA 0.190 nan 4.420 nan 0.000 0.269 352 P C -0.857 176.399 177.300 -0.074 0.000 1.209 352 P CA -0.281 62.801 63.100 -0.030 0.000 0.776 352 P CB 0.316 32.010 31.700 -0.011 0.000 0.876 353 N N 2.454 121.091 118.700 -0.104 0.000 2.444 353 N HA 0.105 4.835 4.740 -0.015 0.000 0.271 353 N C -0.211 175.128 175.510 -0.284 0.000 1.069 353 N CA 0.024 52.921 53.050 -0.255 0.000 0.965 353 N CB 0.419 38.705 38.487 -0.334 0.000 1.092 353 N HN 0.348 nan 8.380 nan 0.000 0.476 354 Q N 2.927 122.528 119.800 -0.332 0.000 2.368 354 Q HA 0.264 4.595 4.340 -0.015 0.000 0.263 354 Q C -1.218 174.601 176.000 -0.301 0.000 1.009 354 Q CA -0.519 55.164 55.803 -0.201 0.000 0.818 354 Q CB 0.442 29.118 28.738 -0.103 0.000 1.239 354 Q HN 0.455 nan 8.270 nan 0.000 0.464 355 Y N 0.760 121.048 120.300 -0.020 0.000 2.354 355 Y HA 0.720 5.261 4.550 -0.015 0.000 0.322 355 Y C 0.568 176.463 175.900 -0.008 0.000 1.253 355 Y CA -0.117 57.968 58.100 -0.025 0.000 1.272 355 Y CB 1.766 40.204 38.460 -0.037 0.000 1.255 355 Y HN 0.673 nan 8.280 nan 0.000 0.500 365 H N 0.985 120.069 119.070 0.022 0.000 2.654 365 H HA 0.623 5.170 4.556 -0.015 0.000 0.376 365 H C -0.239 175.117 175.328 0.047 0.000 1.503 365 H CA 0.814 56.884 56.048 0.036 0.000 1.464 365 H CB 0.378 30.163 29.762 0.037 0.000 1.565 365 H HN 0.650 nan 8.280 nan 0.000 0.614 366 E N -1.088 119.240 120.200 0.213 0.000 2.429 366 E HA 0.541 4.882 4.350 -0.015 0.000 0.276 366 E C -0.952 175.711 176.600 0.104 0.000 0.953 366 E CA -0.985 55.495 56.400 0.133 0.000 0.787 366 E CB 2.947 32.712 29.700 0.109 0.000 1.307 366 E HN 0.682 nan 8.360 nan 0.000 0.458 367 A N 1.431 124.298 122.820 0.079 0.000 2.310 367 A HA 0.395 4.705 4.320 -0.015 0.000 0.260 367 A C 0.020 177.629 177.584 0.041 0.000 1.112 367 A CA -0.161 51.911 52.037 0.058 0.000 0.804 367 A CB 0.123 19.153 19.000 0.050 0.000 1.081 367 A HN 0.509 nan 8.150 nan 0.000 0.499 368 I N 0.987 121.590 120.570 0.055 0.000 2.337 368 I HA 0.372 4.533 4.170 -0.015 0.000 0.291 368 I C 0.622 176.747 176.117 0.015 0.000 1.046 368 I CA 0.124 61.456 61.300 0.054 0.000 1.324 368 I CB 0.080 38.132 38.000 0.087 0.000 1.409 368 I HN 0.823 nan 8.210 nan 0.000 0.494 369 R N 5.737 126.186 120.500 -0.085 0.000 2.781 369 R HA 0.670 5.000 4.340 -0.015 0.000 0.269 369 R C -3.201 172.944 176.300 -0.259 0.000 1.025 369 R CA -2.095 53.813 56.100 -0.319 0.000 0.914 369 R CB 0.772 30.600 30.300 -0.787 0.000 1.236 369 R HN 0.056 nan 8.270 nan 0.000 0.465 370 P HA 0.016 nan 4.420 nan 0.000 0.271 370 P C 0.255 177.540 177.300 -0.025 0.000 1.216 370 P CA -0.105 62.979 63.100 -0.028 0.000 0.776 370 P CB 1.190 32.942 31.700 0.087 0.000 0.881 371 S N 0.464 116.261 115.700 0.161 0.000 2.436 371 S HA -0.025 4.436 4.470 -0.015 0.000 0.228 371 S C 0.547 175.221 174.600 0.122 0.000 1.014 371 S CA 0.738 59.004 58.200 0.110 0.000 0.950 371 S CB -0.246 63.037 63.200 0.139 0.000 0.784 371 S HN 0.457 nan 8.310 nan 0.000 0.504 372 D N 0.457 120.983 120.400 0.209 0.000 2.476 372 D HA 0.244 4.875 4.640 -0.015 0.000 0.251 372 D C 0.417 176.904 176.300 0.313 0.000 1.291 372 D CA -0.509 53.624 54.000 0.221 0.000 0.939 372 D CB 1.905 42.829 40.800 0.207 0.000 1.221 372 D HN -0.064 nan 8.370 nan 0.000 0.567 373 V N 4.463 124.564 119.914 0.312 0.000 2.720 373 V HA -0.140 3.971 4.120 -0.015 0.000 0.256 373 V C 1.244 177.608 176.094 0.451 0.000 1.082 373 V CA 1.505 64.042 62.300 0.396 0.000 1.101 373 V CB -0.293 31.698 31.823 0.282 0.000 0.693 373 V HN 0.497 nan 8.190 nan 0.000 0.479 374 N N -0.054 118.865 118.700 0.366 0.000 2.461 374 N HA 0.040 4.771 4.740 -0.015 0.000 0.188 374 N C 0.215 175.864 175.510 0.233 0.000 1.134 374 N CA 0.300 53.559 53.050 0.347 0.000 0.878 374 N CB 0.491 39.145 38.487 0.279 0.000 0.972 374 N HN 0.362 nan 8.380 nan 0.000 0.456 375 V N 2.920 122.970 119.914 0.227 0.000 2.364 375 V HA 0.233 4.344 4.120 -0.015 0.000 0.272 375 V C 0.381 176.477 176.094 0.003 0.000 1.036 375 V CA -0.366 61.990 62.300 0.093 0.000 0.880 375 V CB 1.256 33.134 31.823 0.092 0.000 0.991 375 V HN 0.055 nan 8.190 nan 0.000 0.460 376 M N 3.051 122.564 119.600 -0.144 0.000 2.291 376 M HA 0.416 4.886 4.480 -0.015 0.000 0.324 376 M C 1.440 177.576 176.300 -0.272 0.000 1.148 376 M CA -0.349 54.782 55.300 -0.281 0.000 1.104 376 M CB 0.986 33.427 32.600 -0.266 0.000 1.483 376 M HN 0.651 nan 8.290 nan 0.000 0.467 377 A N 1.412 124.127 122.820 -0.175 0.000 1.978 377 A HA -0.149 4.162 4.320 -0.015 0.000 0.220 377 A C 1.707 179.178 177.584 -0.189 0.000 1.170 377 A CA 1.732 53.696 52.037 -0.122 0.000 0.636 377 A CB -0.496 18.546 19.000 0.069 0.000 0.810 377 A HN 0.870 nan 8.150 nan 0.000 0.448 378 E N 0.010 120.114 120.200 -0.160 0.000 2.347 378 E HA -0.003 4.338 4.350 -0.015 0.000 0.196 378 E C 1.722 178.237 176.600 -0.142 0.000 1.008 378 E CA 1.028 57.353 56.400 -0.124 0.000 0.852 378 E CB -0.032 29.611 29.700 -0.094 0.000 0.783 378 E HN 0.521 nan 8.360 nan 0.000 0.505 379 S N 0.013 115.598 115.700 -0.192 0.000 2.556 379 S HA 0.180 4.641 4.470 -0.015 0.000 0.216 379 S C 0.504 174.961 174.600 -0.240 0.000 0.970 379 S CA -0.221 57.874 58.200 -0.175 0.000 0.912 379 S CB 0.127 63.242 63.200 -0.142 0.000 0.790 379 S HN 0.147 nan 8.310 nan 0.000 0.504 380 L N 2.591 123.586 121.223 -0.381 0.000 2.455 380 L HA 0.181 4.512 4.340 -0.015 0.000 0.272 380 L C 0.368 177.116 176.870 -0.203 0.000 1.174 380 L CA 0.265 54.789 54.840 -0.527 0.000 0.869 380 L CB 0.240 41.863 42.059 -0.727 0.000 1.130 380 L HN 0.004 nan 8.230 nan 0.000 0.474 381 K N 2.107 122.492 120.400 -0.025 0.000 2.156 381 K HA 0.155 4.465 4.320 -0.015 0.000 0.271 381 K C 0.075 176.728 176.600 0.089 0.000 0.995 381 K CA -0.586 55.731 56.287 0.052 0.000 0.890 381 K CB 1.120 33.671 32.500 0.084 0.000 1.073 381 K HN 0.588 nan 8.250 nan 0.000 0.454 382 D N 1.327 121.750 120.400 0.038 0.000 3.012 382 D HA -0.157 4.474 4.640 -0.015 0.000 0.222 382 D C -0.854 175.472 176.300 0.043 0.000 1.167 382 D CA 1.077 55.099 54.000 0.036 0.000 0.854 382 D CB -0.194 40.629 40.800 0.039 0.000 1.107 382 D HN 0.322 nan 8.370 nan 0.000 0.421 383 M N 1.203 120.819 119.600 0.027 0.000 2.227 383 M HA 0.241 4.712 4.480 -0.015 0.000 0.335 383 M C 0.561 176.860 176.300 -0.000 0.000 1.053 383 M CA -0.651 54.661 55.300 0.021 0.000 0.973 383 M CB 1.601 34.201 32.600 -0.001 0.000 1.623 383 M HN 0.101 nan 8.290 nan 0.000 0.434 384 E N 2.409 122.611 120.200 0.004 0.000 2.425 384 E HA 0.202 4.543 4.350 -0.015 0.000 0.258 384 E C 0.578 177.181 176.600 0.004 0.000 1.151 384 E CA 0.115 56.514 56.400 -0.002 0.000 0.958 384 E CB 0.432 30.125 29.700 -0.011 0.000 0.968 384 E HN 0.682 nan 8.360 nan 0.000 0.451 385 A N 2.068 124.895 122.820 0.012 0.000 1.892 385 A HA -0.262 4.049 4.320 -0.015 0.000 0.218 385 A C 1.658 179.285 177.584 0.070 0.000 1.188 385 A CA 2.141 54.198 52.037 0.033 0.000 0.631 385 A CB -0.591 18.431 19.000 0.037 0.000 0.822 385 A HN 0.668 nan 8.150 nan 0.000 0.447 386 D N -0.329 120.106 120.400 0.057 0.000 2.178 386 D HA 0.017 4.648 4.640 -0.015 0.000 0.202 386 D C 2.134 178.486 176.300 0.086 0.000 0.974 386 D CA 1.306 55.363 54.000 0.095 0.000 0.841 386 D CB -0.323 40.386 40.800 -0.152 0.000 0.953 386 D HN 0.458 nan 8.370 nan 0.000 0.478 387 A N 0.518 123.356 122.820 0.031 0.000 1.968 387 A HA -0.161 4.150 4.320 -0.015 0.000 0.217 387 A C 2.083 179.740 177.584 0.120 0.000 1.169 387 A CA 1.002 53.077 52.037 0.064 0.000 0.638 387 A CB -0.364 18.661 19.000 0.041 0.000 0.812 387 A HN 0.180 nan 8.150 nan 0.000 0.446 388 Q N -0.337 119.514 119.800 0.085 0.000 2.123 388 Q HA -0.093 4.237 4.340 -0.015 0.000 0.199 388 Q C 1.925 178.023 176.000 0.163 0.000 0.966 388 Q CA 1.359 57.209 55.803 0.078 0.000 0.845 388 Q CB -0.122 28.622 28.738 0.010 0.000 0.907 388 Q HN 0.610 nan 8.270 nan 0.000 0.439 389 K N 0.329 120.838 120.400 0.181 0.000 2.097 389 K HA -0.145 4.165 4.320 -0.015 0.000 0.205 389 K C 1.992 178.737 176.600 0.241 0.000 1.050 389 K CA 0.781 57.191 56.287 0.205 0.000 0.938 389 K CB -0.078 32.573 32.500 0.252 0.000 0.718 389 K HN 0.076 nan 8.250 nan 0.000 0.442 390 L N 0.245 121.650 121.223 0.303 0.000 2.056 390 L HA -0.170 4.161 4.340 -0.015 0.000 0.207 390 L C 2.182 179.192 176.870 0.233 0.000 1.078 390 L CA 1.515 56.517 54.840 0.270 0.000 0.749 390 L CB -0.528 41.683 42.059 0.253 0.000 0.901 390 L HN 0.145 nan 8.230 nan 0.000 0.433 391 Y N 0.045 120.427 120.300 0.137 0.000 2.181 391 Y HA -0.323 4.217 4.550 -0.016 0.000 0.288 391 Y C 2.763 178.781 175.900 0.197 0.000 1.146 391 Y CA 2.273 60.458 58.100 0.141 0.000 1.164 391 Y CB -0.240 38.253 38.460 0.054 0.000 0.982 391 Y HN 0.423 nan 8.280 nan 0.000 0.515 392 Q N -0.229 119.721 119.800 0.250 0.000 2.096 392 Q HA -0.242 4.088 4.340 -0.015 0.000 0.204 392 Q C 2.254 178.390 176.000 0.227 0.000 0.982 392 Q CA 1.937 57.864 55.803 0.206 0.000 0.850 392 Q CB -0.384 28.452 28.738 0.164 0.000 0.901 392 Q HN 0.581 nan 8.270 nan 0.000 0.422 393 L N 0.635 121.979 121.223 0.201 0.000 2.012 393 L HA -0.179 4.152 4.340 -0.015 0.000 0.210 393 L C 2.084 179.166 176.870 0.353 0.000 1.073 393 L CA 1.710 56.695 54.840 0.243 0.000 0.748 393 L CB -0.415 41.747 42.059 0.172 0.000 0.891 393 L HN 0.333 nan 8.230 nan 0.000 0.431 394 I N -1.945 118.794 120.570 0.282 0.000 2.226 394 I HA -0.316 3.845 4.170 -0.015 0.000 0.245 394 I C 2.291 178.482 176.117 0.123 0.000 1.100 394 I CA 1.780 63.254 61.300 0.290 0.000 1.374 394 I CB -0.496 37.578 38.000 0.124 0.000 1.057 394 I HN 0.509 nan 8.210 nan 0.000 0.413 395 W N 2.023 123.208 121.300 -0.192 0.000 2.354 395 W HA -0.221 4.430 4.660 -0.016 0.000 0.315 395 W C 2.744 179.262 176.519 -0.002 0.000 1.206 395 W CA 1.495 58.736 57.345 -0.172 0.000 1.290 395 W CB -0.191 29.079 29.460 -0.316 0.000 1.152 395 W HN -0.127 nan 8.180 nan 0.000 0.489 396 R N -0.223 120.449 120.500 0.287 0.000 2.091 396 R HA -0.240 4.091 4.340 -0.015 0.000 0.238 396 R C 2.265 178.518 176.300 -0.078 0.000 1.136 396 R CA 2.092 58.270 56.100 0.130 0.000 0.959 396 R CB -0.709 29.752 30.300 0.268 0.000 0.856 396 R HN 0.178 nan 8.270 nan 0.000 0.437 397 Q N -0.384 119.368 119.800 -0.080 0.000 2.084 397 Q HA -0.166 4.165 4.340 -0.015 0.000 0.202 397 Q C 1.661 177.479 176.000 -0.304 0.000 0.978 397 Q CA 1.634 57.252 55.803 -0.308 0.000 0.844 397 Q CB -0.315 27.959 28.738 -0.773 0.000 0.898 397 Q HN 0.328 nan 8.270 nan 0.000 0.426 398 F N -0.520 119.202 119.950 -0.380 0.000 2.075 398 F HA -0.149 4.369 4.527 -0.016 0.000 0.297 398 F C 1.799 177.386 175.800 -0.355 0.000 1.113 398 F CA 1.431 59.221 58.000 -0.351 0.000 1.218 398 F CB -0.630 38.178 39.000 -0.321 0.000 0.984 398 F HN -0.034 nan 8.300 nan 0.000 0.472 399 V N 0.793 120.295 119.914 -0.686 0.000 2.295 399 V HA -0.282 3.829 4.120 -0.015 0.000 0.246 399 V C 2.816 178.666 176.094 -0.406 0.000 1.049 399 V CA 1.841 63.709 62.300 -0.720 0.000 1.024 399 V CB -1.728 29.580 31.823 -0.859 0.000 0.648 399 V HN 0.490 nan 8.190 nan 0.000 0.447 400 A N 0.371 123.024 122.820 -0.278 0.000 1.940 400 A HA -0.295 4.016 4.320 -0.015 0.000 0.219 400 A C 2.386 179.879 177.584 -0.151 0.000 1.176 400 A CA 2.116 54.096 52.037 -0.096 0.000 0.631 400 A CB -1.196 17.834 19.000 0.050 0.000 0.814 400 A HN 0.846 nan 8.150 nan 0.000 0.446 401 C N -1.966 117.176 119.300 -0.262 0.000 2.430 401 C HA 0.032 4.483 4.460 -0.015 0.000 0.288 401 C C 1.649 176.625 174.990 -0.024 0.000 1.448 401 C CA 0.920 59.815 59.018 -0.204 0.000 1.784 401 C CB -1.010 26.518 27.740 -0.353 0.000 1.776 401 C HN 0.542 nan 8.230 nan 0.000 0.547 402 Q N 0.011 119.735 119.800 -0.126 0.000 2.179 402 Q HA 0.436 4.766 4.340 -0.015 0.000 0.213 402 Q C 0.231 176.222 176.000 -0.016 0.000 0.833 402 Q CA 0.234 55.990 55.803 -0.078 0.000 0.990 402 Q CB 0.408 29.038 28.738 -0.180 0.000 1.132 402 Q HN 0.750 nan 8.270 nan 0.000 0.493 403 M N 0.431 120.043 119.600 0.021 0.000 2.613 403 M HA 0.256 4.726 4.480 -0.015 0.000 0.301 403 M C 0.573 176.963 176.300 0.151 0.000 1.205 403 M CA -0.509 54.861 55.300 0.115 0.000 0.950 403 M CB 1.313 33.997 32.600 0.140 0.000 1.585 403 M HN -0.077 nan 8.290 nan 0.000 0.490 404 T N -0.983 113.691 114.554 0.201 0.000 2.860 404 T HA 0.354 4.694 4.350 -0.015 0.000 0.299 404 T C -2.608 172.259 174.700 0.277 0.000 1.045 404 T CA -1.476 60.746 62.100 0.203 0.000 1.071 404 T CB 0.002 69.007 68.868 0.229 0.000 0.985 404 T HN 0.261 nan 8.240 nan 0.000 0.537 405 P HA 0.365 nan 4.420 nan 0.000 0.269 405 P C -0.688 176.788 177.300 0.294 0.000 1.215 405 P CA -0.385 62.914 63.100 0.331 0.000 0.780 405 P CB 0.238 32.060 31.700 0.205 0.000 0.898 406 A N 2.674 125.669 122.820 0.292 0.000 2.354 406 A HA 0.384 4.694 4.320 -0.015 0.000 0.269 406 A C -0.133 177.477 177.584 0.044 0.000 1.109 406 A CA -0.174 51.839 52.037 -0.040 0.000 0.800 406 A CB 0.066 18.970 19.000 -0.160 0.000 1.045 406 A HN 0.437 nan 8.150 nan 0.000 0.489 407 K N 0.931 121.258 120.400 -0.122 0.000 2.221 407 K HA 0.601 4.912 4.320 -0.015 0.000 0.258 407 K C -1.784 174.665 176.600 -0.252 0.000 0.944 407 K CA -0.182 56.093 56.287 -0.020 0.000 0.823 407 K CB 1.696 34.240 32.500 0.074 0.000 1.113 407 K HN 0.661 nan 8.250 nan 0.000 0.431 408 Y N -0.039 120.289 120.300 0.047 0.000 2.576 408 Y HA 0.273 4.814 4.550 -0.015 0.000 0.346 408 Y C -0.548 175.369 175.900 0.028 0.000 1.018 408 Y CA -1.162 56.956 58.100 0.030 0.000 1.050 408 Y CB 1.755 40.228 38.460 0.022 0.000 1.280 408 Y HN 0.453 nan 8.280 nan 0.000 0.474 409 D N 1.230 121.743 120.400 0.189 0.000 2.427 409 D HA 0.336 4.967 4.640 -0.015 0.000 0.226 409 D C -0.913 175.450 176.300 0.106 0.000 1.076 409 D CA -0.155 53.912 54.000 0.112 0.000 0.849 409 D CB 1.524 42.367 40.800 0.071 0.000 1.052 409 D HN 0.364 nan 8.370 nan 0.000 0.515 410 S N 1.010 116.761 115.700 0.084 0.000 2.554 410 S HA 0.613 5.073 4.470 -0.015 0.000 0.278 410 S C 0.183 174.807 174.600 0.039 0.000 1.242 410 S CA -0.435 57.796 58.200 0.053 0.000 1.051 410 S CB 1.518 64.738 63.200 0.033 0.000 0.986 410 S HN 0.266 nan 8.310 nan 0.000 0.502 411 T N 2.306 116.879 114.554 0.032 0.000 2.886 411 T HA 0.559 4.900 4.350 -0.015 0.000 0.292 411 T C -0.817 173.898 174.700 0.024 0.000 1.012 411 T CA -0.547 61.570 62.100 0.028 0.000 0.982 411 T CB 1.699 70.585 68.868 0.028 0.000 1.018 411 T HN 0.472 nan 8.240 nan 0.000 0.451 412 T N 3.663 118.231 114.554 0.024 0.000 2.906 412 T HA 0.488 4.829 4.350 -0.015 0.000 0.302 412 T C -0.528 174.189 174.700 0.027 0.000 1.002 412 T CA -0.536 61.580 62.100 0.026 0.000 0.988 412 T CB 0.358 69.242 68.868 0.025 0.000 0.972 412 T HN 0.334 nan 8.240 nan 0.000 0.447 413 L N 3.285 124.527 121.223 0.031 0.000 2.282 413 L HA 0.521 4.852 4.340 -0.015 0.000 0.288 413 L C 0.285 177.179 176.870 0.040 0.000 1.033 413 L CA -0.667 54.192 54.840 0.033 0.000 0.807 413 L CB 1.349 43.428 42.059 0.033 0.000 1.209 413 L HN 0.532 nan 8.230 nan 0.000 0.423 414 T N 2.834 117.410 114.554 0.036 0.000 2.771 414 T HA 0.513 4.854 4.350 -0.015 0.000 0.281 414 T C -0.097 174.629 174.700 0.044 0.000 0.982 414 T CA -0.385 61.739 62.100 0.040 0.000 0.978 414 T CB 1.871 70.753 68.868 0.023 0.000 0.930 414 T HN 0.161 nan 8.240 nan 0.000 0.447 415 V N 2.314 122.265 119.914 0.061 0.000 2.667 415 V HA 0.834 4.945 4.120 -0.015 0.000 0.308 415 V C 0.639 176.764 176.094 0.051 0.000 1.048 415 V CA -0.779 61.565 62.300 0.073 0.000 0.928 415 V CB 2.108 34.006 31.823 0.125 0.000 1.004 415 V HN 1.012 nan 8.190 nan 0.000 0.444 416 G N 1.772 110.587 108.800 0.024 0.000 2.416 416 G HA2 0.705 4.656 3.960 -0.015 0.000 0.329 416 G HA3 0.705 4.656 3.960 -0.015 0.000 0.329 416 G C -0.719 174.117 174.900 -0.106 0.000 1.173 416 G CA -0.322 44.766 45.100 -0.020 0.000 0.929 416 G HN 1.209 nan 8.290 nan 0.000 0.475 417 A N 1.616 124.337 122.820 -0.166 0.000 2.768 417 A HA 0.760 5.071 4.320 -0.015 0.000 0.299 417 A C 0.792 178.294 177.584 -0.137 0.000 1.171 417 A CA 0.585 52.387 52.037 -0.391 0.000 0.759 417 A CB 0.218 18.643 19.000 -0.959 0.000 1.267 417 A HN 2.570 nan 8.150 nan 0.000 0.421 418 G N 1.841 110.587 108.800 -0.089 0.000 2.591 418 G HA2 -0.303 3.648 3.960 -0.015 0.000 0.298 418 G HA3 -0.303 3.648 3.960 -0.015 0.000 0.298 418 G C 0.357 175.256 174.900 -0.002 0.000 1.195 418 G CA 0.674 45.769 45.100 -0.008 0.000 0.989 418 G HN 0.635 nan 8.290 nan 0.000 0.551 419 D N 0.888 121.281 120.400 -0.012 0.000 2.328 419 D HA 0.282 4.912 4.640 -0.015 0.000 0.226 419 D C 0.479 176.607 176.300 -0.286 0.000 1.066 419 D CA 0.454 54.353 54.000 -0.167 0.000 0.861 419 D CB -0.029 40.615 40.800 -0.261 0.000 0.912 419 D HN 0.153 nan 8.370 nan 0.000 0.521 420 F N 0.525 120.407 119.950 -0.113 0.000 2.432 420 F HA 0.395 4.913 4.527 -0.016 0.000 0.329 420 F C 0.913 176.658 175.800 -0.092 0.000 1.076 420 F CA -0.918 57.009 58.000 -0.122 0.000 1.018 420 F CB 1.483 40.360 39.000 -0.205 0.000 1.201 420 F HN -0.443 nan 8.300 nan 0.000 0.489 421 R N 2.334 122.929 120.500 0.159 0.000 2.561 421 R HA 0.762 5.093 4.340 -0.015 0.000 0.297 421 R C -2.025 174.367 176.300 0.153 0.000 0.969 421 R CA -0.644 55.526 56.100 0.117 0.000 0.879 421 R CB 1.189 31.541 30.300 0.087 0.000 1.178 421 R HN 0.658 nan 8.270 nan 0.000 0.445 422 L N 2.496 123.790 121.223 0.119 0.000 2.333 422 L HA 0.622 4.952 4.340 -0.015 0.000 0.263 422 L C -0.588 176.347 176.870 0.109 0.000 1.014 422 L CA -0.646 54.265 54.840 0.119 0.000 0.820 422 L CB 1.934 44.066 42.059 0.123 0.000 1.352 422 L HN 0.554 nan 8.230 nan 0.000 0.421 423 K N 0.713 121.174 120.400 0.101 0.000 2.477 423 K HA 0.948 5.259 4.320 -0.015 0.000 0.255 423 K C -1.855 174.784 176.600 0.066 0.000 0.952 423 K CA -0.678 55.659 56.287 0.083 0.000 0.826 423 K CB 2.333 34.889 32.500 0.093 0.000 1.331 423 K HN 0.731 nan 8.250 nan 0.000 0.437 424 A N 3.191 126.043 122.820 0.053 0.000 2.455 424 A HA 0.667 4.977 4.320 -0.015 0.000 0.300 424 A C -1.374 176.231 177.584 0.034 0.000 1.040 424 A CA -0.817 51.245 52.037 0.041 0.000 0.697 424 A CB 1.454 20.476 19.000 0.036 0.000 1.265 424 A HN 0.742 nan 8.150 nan 0.000 0.407 425 R N 0.617 121.134 120.500 0.028 0.000 2.621 425 R HA 0.702 5.032 4.340 -0.015 0.000 0.292 425 R C -0.245 176.065 176.300 0.017 0.000 0.969 425 R CA -0.513 55.599 56.100 0.021 0.000 0.887 425 R CB 2.671 32.981 30.300 0.017 0.000 1.180 425 R HN 1.020 nan 8.270 nan 0.000 0.450 426 G N 1.073 109.884 108.800 0.017 0.000 2.690 426 G HA2 0.631 4.582 3.960 -0.015 0.000 0.291 426 G HA3 0.631 4.582 3.960 -0.015 0.000 0.291 426 G C -1.612 173.302 174.900 0.023 0.000 1.403 426 G CA -0.572 44.539 45.100 0.019 0.000 0.864 426 G HN 0.428 nan 8.290 nan 0.000 0.480 427 R N 0.155 120.675 120.500 0.034 0.000 2.535 427 R HA 0.530 4.861 4.340 -0.015 0.000 0.274 427 R C -1.945 174.422 176.300 0.113 0.000 1.090 427 R CA -0.686 55.452 56.100 0.063 0.000 0.930 427 R CB 1.662 31.966 30.300 0.007 0.000 1.223 427 R HN 0.346 nan 8.270 nan 0.000 0.441 428 I N 4.298 124.954 120.570 0.144 0.000 2.406 428 I HA 0.257 4.418 4.170 -0.015 0.000 0.290 428 I C -0.493 175.713 176.117 0.148 0.000 0.999 428 I CA -0.768 60.607 61.300 0.125 0.000 1.124 428 I CB 1.670 39.711 38.000 0.068 0.000 1.289 428 I HN 0.513 nan 8.210 nan 0.000 0.441 429 L N 7.434 128.713 121.223 0.095 0.000 2.477 429 L HA 0.257 4.588 4.340 -0.015 0.000 0.272 429 L C 1.156 177.945 176.870 -0.136 0.000 1.157 429 L CA 0.826 55.574 54.840 -0.154 0.000 0.889 429 L CB -0.051 41.897 42.059 -0.185 0.000 1.158 429 L HN 0.543 nan 8.230 nan 0.000 0.473 430 R N 4.288 124.682 120.500 -0.175 0.000 2.103 430 R HA 0.215 4.546 4.340 -0.015 0.000 0.212 430 R C -0.472 175.833 176.300 0.008 0.000 1.107 430 R CA 0.598 56.666 56.100 -0.054 0.000 1.025 430 R CB 0.014 30.305 30.300 -0.016 0.000 0.929 430 R HN 0.571 nan 8.270 nan 0.000 0.456 431 F N 2.211 122.006 119.950 -0.258 0.000 2.562 431 F HA 0.182 4.700 4.527 -0.015 0.000 0.319 431 F C 0.052 175.672 175.800 -0.302 0.000 1.154 431 F CA -1.855 56.002 58.000 -0.239 0.000 0.931 431 F CB 1.328 40.196 39.000 -0.221 0.000 1.198 431 F HN -0.027 nan 8.300 nan 0.000 0.444 432 D N 3.060 122.986 120.400 -0.790 0.000 2.219 432 D HA 0.132 4.763 4.640 -0.015 0.000 0.205 432 D C 1.558 177.312 176.300 -0.909 0.000 0.970 432 D CA 1.271 54.831 54.000 -0.734 0.000 0.851 432 D CB -0.648 39.886 40.800 -0.444 0.000 0.943 432 D HN 0.936 nan 8.370 nan 0.000 0.488 433 G N 1.262 109.123 108.800 -1.564 0.000 2.614 433 G HA2 -0.397 3.554 3.960 -0.015 0.000 0.303 433 G HA3 -0.397 3.554 3.960 -0.015 0.000 0.303 433 G C 1.074 175.814 174.900 -0.266 0.000 1.270 433 G CA 1.230 45.813 45.100 -0.862 0.000 0.988 433 G HN 0.482 nan 8.290 nan 0.000 0.551 434 W N 0.906 122.118 121.300 -0.147 0.000 2.364 434 W HA -0.114 4.536 4.660 -0.016 0.000 0.281 434 W C 2.152 178.568 176.519 -0.171 0.000 1.219 434 W CA 3.127 60.388 57.345 -0.140 0.000 1.220 434 W CB -1.864 27.538 29.460 -0.097 0.000 1.127 434 W HN 0.977 nan 8.180 nan 0.000 0.556 435 T N -0.505 113.352 114.554 -1.161 0.000 3.051 435 T HA -0.157 4.183 4.350 -0.015 0.000 0.269 435 T C 1.622 176.021 174.700 -0.502 0.000 1.127 435 T CA 1.519 62.992 62.100 -1.044 0.000 1.107 435 T CB -0.341 67.916 68.868 -1.018 0.000 0.898 435 T HN 0.036 nan 8.240 nan 0.000 0.517 436 K N 1.213 121.351 120.400 -0.437 0.000 2.147 436 K HA 0.081 4.391 4.320 -0.015 0.000 0.205 436 K C 1.936 178.351 176.600 -0.309 0.000 1.049 436 K CA 0.973 57.041 56.287 -0.366 0.000 0.936 436 K CB -0.973 31.229 32.500 -0.497 0.000 0.722 436 K HN 0.325 nan 8.250 nan 0.000 0.446 437 V N 0.624 120.344 119.914 -0.323 0.000 3.461 437 V HA 0.125 4.236 4.120 -0.015 0.000 0.267 437 V C 0.267 176.393 176.094 0.054 0.000 1.186 437 V CA 0.298 62.546 62.300 -0.087 0.000 1.154 437 V CB -0.175 31.594 31.823 -0.090 0.000 0.802 437 V HN 0.209 nan 8.190 nan 0.000 0.474 438 M N 0.665 120.248 119.600 -0.029 0.000 2.444 438 M HA 0.454 4.925 4.480 -0.015 0.000 0.319 438 M C -2.201 174.097 176.300 -0.003 0.000 1.183 438 M CA -2.576 52.732 55.300 0.013 0.000 1.032 438 M CB 0.005 32.589 32.600 -0.027 0.000 1.569 438 M HN -0.110 nan 8.290 nan 0.000 0.468 439 P HA 0.071 nan 4.420 nan 0.000 0.263 439 P C -0.746 176.544 177.300 -0.017 0.000 1.175 439 P CA 0.090 63.198 63.100 0.013 0.000 0.761 439 P CB 0.261 31.974 31.700 0.021 0.000 0.794 440 A N 3.449 126.261 122.820 -0.013 0.000 2.520 440 A HA 0.160 4.471 4.320 -0.015 0.000 0.235 440 A C -0.037 177.533 177.584 -0.024 0.000 1.065 440 A CA -0.089 51.932 52.037 -0.026 0.000 0.764 440 A CB -0.447 18.545 19.000 -0.013 0.000 1.002 440 A HN 0.459 nan 8.150 nan 0.000 0.502 441 L N 2.020 123.224 121.223 -0.031 0.000 2.461 441 L HA 0.221 4.552 4.340 -0.015 0.000 0.272 441 L C 1.377 178.241 176.870 -0.010 0.000 1.197 441 L CA 0.634 55.461 54.840 -0.021 0.000 0.836 441 L CB 0.083 42.129 42.059 -0.021 0.000 1.105 441 L HN 0.779 nan 8.230 nan 0.000 0.477 447 D N 0.728 121.137 120.400 0.016 0.000 2.375 447 D HA 0.639 5.270 4.640 -0.015 0.000 0.247 447 D C 0.243 176.553 176.300 0.016 0.000 1.061 447 D CA -0.247 53.762 54.000 0.015 0.000 0.834 447 D CB 1.471 42.278 40.800 0.011 0.000 1.247 447 D HN 0.603 nan 8.370 nan 0.000 0.489 448 R N 1.019 121.530 120.500 0.018 0.000 4.690 448 R HA 0.022 4.353 4.340 -0.015 0.000 0.118 448 R C -0.448 175.865 176.300 0.021 0.000 0.812 448 R CA -0.059 56.053 56.100 0.019 0.000 0.496 448 R CB -0.819 29.494 30.300 0.021 0.000 1.863 448 R HN 0.795 nan 8.270 nan 0.000 0.339 449 I N 1.072 121.657 120.570 0.026 0.000 6.835 449 I HA -0.191 3.970 4.170 -0.015 0.000 0.126 449 I C -0.522 175.607 176.117 0.020 0.000 1.824 449 I CA 0.202 61.517 61.300 0.025 0.000 2.065 449 I CB -1.662 36.352 38.000 0.023 0.000 3.539 449 I HN 0.306 nan 8.210 nan 0.000 0.178 450 L N 2.988 124.223 121.223 0.020 0.000 2.536 450 L HA 0.199 4.530 4.340 -0.015 0.000 0.294 450 L C -0.825 176.054 176.870 0.015 0.000 1.257 450 L CA -0.824 54.026 54.840 0.017 0.000 0.850 450 L CB -0.326 41.744 42.059 0.019 0.000 1.105 450 L HN 0.384 nan 8.230 nan 0.000 0.517 451 P HA 0.124 nan 4.420 nan 0.000 0.273 451 P C -1.039 176.268 177.300 0.011 0.000 1.250 451 P CA -0.592 62.514 63.100 0.010 0.000 0.793 451 P CB 0.648 32.351 31.700 0.006 0.000 1.011 452 A N 0.922 123.748 122.820 0.010 0.000 2.404 452 A HA 0.515 4.826 4.320 -0.015 0.000 0.273 452 A C 0.239 177.830 177.584 0.011 0.000 1.144 452 A CA -0.194 51.850 52.037 0.011 0.000 0.806 452 A CB -0.563 18.443 19.000 0.010 0.000 1.080 452 A HN 0.462 nan 8.150 nan 0.000 0.509 453 V N 0.761 120.683 119.914 0.013 0.000 3.012 453 V HA 0.676 4.787 4.120 -0.015 0.000 0.307 453 V C -1.040 175.063 176.094 0.015 0.000 1.166 453 V CA -1.272 61.037 62.300 0.014 0.000 0.974 453 V CB 2.100 33.933 31.823 0.017 0.000 1.040 453 V HN 0.782 nan 8.190 nan 0.000 0.428 454 N N 1.382 120.090 118.700 0.014 0.000 2.328 454 N HA 0.407 5.138 4.740 -0.015 0.000 0.299 454 N C -0.905 174.614 175.510 0.015 0.000 1.179 454 N CA -0.843 52.215 53.050 0.013 0.000 0.793 454 N CB 2.511 41.004 38.487 0.011 0.000 1.366 454 N HN 0.955 nan 8.380 nan 0.000 0.493 455 K N -0.036 120.372 120.400 0.013 0.000 2.524 455 K HA 0.098 4.408 4.320 -0.015 0.000 0.279 455 K C 0.968 177.576 176.600 0.013 0.000 0.993 455 K CA 1.296 57.590 56.287 0.013 0.000 1.030 455 K CB -0.137 32.369 32.500 0.009 0.000 0.891 455 K HN 0.743 nan 8.250 nan 0.000 0.488 456 G N 2.839 111.648 108.800 0.015 0.000 2.217 456 G HA2 -0.218 3.732 3.960 -0.015 0.000 0.246 456 G HA3 -0.218 3.732 3.960 -0.015 0.000 0.246 456 G C -0.402 174.509 174.900 0.019 0.000 0.990 456 G CA 0.166 45.274 45.100 0.015 0.000 0.627 456 G HN 0.734 nan 8.290 nan 0.000 0.522 457 D N 1.497 121.909 120.400 0.021 0.000 2.424 457 D HA 0.541 5.172 4.640 -0.015 0.000 0.244 457 D C 0.790 177.110 176.300 0.033 0.000 1.134 457 D CA 1.000 55.014 54.000 0.023 0.000 0.881 457 D CB 1.245 42.058 40.800 0.021 0.000 1.191 457 D HN 0.743 nan 8.370 nan 0.000 0.445 458 A N 2.828 125.668 122.820 0.033 0.000 2.327 458 A HA 0.592 4.903 4.320 -0.015 0.000 0.283 458 A C -0.286 177.324 177.584 0.043 0.000 1.127 458 A CA -0.528 51.537 52.037 0.046 0.000 0.810 458 A CB 0.418 19.441 19.000 0.039 0.000 1.066 458 A HN 0.548 nan 8.150 nan 0.000 0.492 459 L N 1.459 122.721 121.223 0.066 0.000 2.346 459 L HA 0.479 4.809 4.340 -0.015 0.000 0.274 459 L C -0.129 176.736 176.870 -0.007 0.000 1.007 459 L CA -0.571 54.283 54.840 0.023 0.000 0.818 459 L CB 2.313 44.387 42.059 0.024 0.000 1.284 459 L HN 0.652 nan 8.230 nan 0.000 0.424 460 T N 3.203 117.722 114.554 -0.058 0.000 2.767 460 T HA 0.351 4.692 4.350 -0.015 0.000 0.288 460 T C -0.281 174.311 174.700 -0.180 0.000 0.963 460 T CA -0.395 61.658 62.100 -0.077 0.000 1.019 460 T CB 1.350 70.190 68.868 -0.046 0.000 0.923 460 T HN 0.224 nan 8.240 nan 0.000 0.468 461 L N 5.463 126.542 121.223 -0.241 0.000 2.410 461 L HA 0.238 4.569 4.340 -0.015 0.000 0.273 461 L C 0.765 177.530 176.870 -0.175 0.000 1.144 461 L CA 0.551 55.188 54.840 -0.340 0.000 0.863 461 L CB 0.444 42.300 42.059 -0.338 0.000 1.140 461 L HN 0.559 nan 8.230 nan 0.000 0.463 462 V N 2.767 122.585 119.914 -0.161 0.000 2.690 462 V HA 0.332 4.443 4.120 -0.015 0.000 0.240 462 V C 0.259 176.307 176.094 -0.077 0.000 1.078 462 V CA 0.484 62.727 62.300 -0.095 0.000 1.102 462 V CB -0.033 31.743 31.823 -0.078 0.000 0.800 462 V HN 0.833 nan 8.190 nan 0.000 0.479 463 E N -0.959 119.189 120.200 -0.087 0.000 2.390 463 E HA 0.579 4.919 4.350 -0.015 0.000 0.280 463 E C -1.825 174.741 176.600 -0.057 0.000 0.992 463 E CA -0.407 55.959 56.400 -0.057 0.000 0.790 463 E CB 1.658 31.337 29.700 -0.036 0.000 1.248 463 E HN 0.160 nan 8.360 nan 0.000 0.447 464 L N 2.300 123.504 121.223 -0.032 0.000 2.341 464 L HA 0.653 4.983 4.340 -0.015 0.000 0.278 464 L C -0.745 176.133 176.870 0.012 0.000 1.005 464 L CA -0.646 54.185 54.840 -0.016 0.000 0.818 464 L CB 2.349 44.397 42.059 -0.019 0.000 1.259 464 L HN 0.549 nan 8.230 nan 0.000 0.418 465 T N 3.305 117.879 114.554 0.034 0.000 2.934 465 T HA 0.367 4.708 4.350 -0.015 0.000 0.328 465 T C -2.564 172.198 174.700 0.105 0.000 1.068 465 T CA -1.104 61.030 62.100 0.057 0.000 1.018 465 T CB 1.330 70.224 68.868 0.043 0.000 1.009 465 T HN 0.310 nan 8.240 nan 0.000 0.471 466 P HA 0.652 nan 4.420 nan 0.000 0.277 466 P C -1.335 176.108 177.300 0.238 0.000 1.240 466 P CA -0.612 62.639 63.100 0.250 0.000 0.798 466 P CB 1.147 33.009 31.700 0.270 0.000 0.979 467 A N 1.710 124.680 122.820 0.250 0.000 2.427 467 A HA 0.402 4.713 4.320 -0.015 0.000 0.298 467 A C -0.682 176.555 177.584 -0.578 0.000 1.036 467 A CA -0.665 51.303 52.037 -0.115 0.000 0.701 467 A CB 1.425 20.391 19.000 -0.056 0.000 1.250 467 A HN 0.575 nan 8.150 nan 0.000 0.412 468 Q N 1.447 120.484 119.800 -1.272 0.000 2.243 468 Q HA 0.591 4.921 4.340 -0.015 0.000 0.252 468 Q C -1.081 174.011 176.000 -1.515 0.000 0.909 468 Q CA -0.195 54.421 55.803 -1.979 0.000 0.922 468 Q CB 0.659 28.193 28.738 -2.006 0.000 1.215 468 Q HN 0.879 nan 8.270 nan 0.000 0.427 469 H N 1.457 119.692 119.070 -1.393 0.000 2.949 469 H HA 0.582 5.132 4.556 -0.010 0.000 0.356 469 H C -1.582 172.963 175.328 -1.305 0.000 1.212 469 H CA -0.422 54.909 56.048 -1.194 0.000 1.136 469 H CB 1.369 30.246 29.762 -1.475 0.000 1.869 469 H HN 0.481 nan 8.280 nan 0.000 0.556 470 F N 0.520 120.331 119.950 -0.231 0.000 2.574 470 F HA 0.270 4.793 4.527 -0.006 0.000 0.313 470 F C -0.018 175.964 175.800 0.303 0.000 1.130 470 F CA -0.982 57.047 58.000 0.047 0.000 0.936 470 F CB 1.890 40.899 39.000 0.015 0.000 1.219 470 F HN 0.545 nan 8.300 nan 0.000 0.445 471 T N 0.254 115.184 114.554 0.626 0.000 2.946 471 T HA 0.271 4.612 4.350 -0.015 0.000 0.311 471 T C -0.159 174.840 174.700 0.498 0.000 1.063 471 T CA -0.573 61.834 62.100 0.513 0.000 1.139 471 T CB 0.542 69.676 68.868 0.443 0.000 0.994 471 T HN 0.524 nan 8.240 nan 0.000 0.547 472 K N 2.912 123.465 120.400 0.254 0.000 2.095 472 K HA 0.480 4.791 4.320 -0.015 0.000 0.252 472 K C -2.260 173.985 176.600 -0.591 0.000 0.977 472 K CA -2.230 54.073 56.287 0.028 0.000 0.900 472 K CB 1.011 33.503 32.500 -0.014 0.000 1.060 472 K HN 0.534 nan 8.250 nan 0.000 0.449 473 P HA 0.208 nan 4.420 nan 0.000 0.276 473 P C -2.603 174.293 177.300 -0.674 0.000 1.244 473 P CA -1.466 60.777 63.100 -1.428 0.000 0.801 473 P CB -0.176 31.115 31.700 -0.682 0.000 1.006 474 P HA 0.014 nan 4.420 nan 0.000 0.264 474 P C -0.113 177.005 177.300 -0.303 0.000 1.179 474 P CA 0.531 63.427 63.100 -0.340 0.000 0.763 474 P CB 0.040 31.576 31.700 -0.273 0.000 0.806 475 A N 3.944 126.603 122.820 -0.270 0.000 2.386 475 A HA 0.210 4.521 4.320 -0.015 0.000 0.248 475 A C 0.512 177.909 177.584 -0.313 0.000 1.082 475 A CA -0.178 51.715 52.037 -0.240 0.000 0.789 475 A CB 0.130 19.019 19.000 -0.185 0.000 1.025 475 A HN 0.493 nan 8.150 nan 0.000 0.490 476 R N -0.133 120.218 120.500 -0.248 0.000 2.615 476 R HA 0.336 4.667 4.340 -0.015 0.000 0.270 476 R C -1.050 175.148 176.300 -0.169 0.000 1.081 476 R CA -0.148 55.804 56.100 -0.247 0.000 1.154 476 R CB 0.360 30.527 30.300 -0.221 0.000 1.063 476 R HN 0.605 nan 8.270 nan 0.000 0.519 477 F N 0.417 120.385 119.950 0.029 0.000 2.418 477 F HA 0.089 4.608 4.527 -0.013 0.000 0.341 477 F C 1.193 177.107 175.800 0.190 0.000 1.120 477 F CA 0.107 58.178 58.000 0.118 0.000 1.232 477 F CB 0.998 40.098 39.000 0.167 0.000 1.175 477 F HN 0.473 nan 8.300 nan 0.000 0.569 478 S N 1.122 117.035 115.700 0.356 0.000 2.747 478 S HA 0.372 4.833 4.470 -0.015 0.000 0.300 478 S C 0.788 175.537 174.600 0.248 0.000 1.121 478 S CA -0.777 57.518 58.200 0.158 0.000 0.995 478 S CB 1.370 64.615 63.200 0.076 0.000 1.113 478 S HN 0.672 nan 8.310 nan 0.000 0.547 479 E N 0.649 120.890 120.200 0.068 0.000 2.058 479 E HA -0.161 4.180 4.350 -0.015 0.000 0.194 479 E C 2.239 178.934 176.600 0.159 0.000 0.997 479 E CA 1.390 57.914 56.400 0.207 0.000 0.801 479 E CB -0.471 29.259 29.700 0.051 0.000 0.746 479 E HN 0.774 nan 8.360 nan 0.000 0.450 480 A N 1.425 124.290 122.820 0.075 0.000 1.968 480 A HA -0.142 4.169 4.320 -0.015 0.000 0.217 480 A C 2.292 179.886 177.584 0.017 0.000 1.169 480 A CA 1.639 53.687 52.037 0.019 0.000 0.638 480 A CB -0.415 18.582 19.000 -0.004 0.000 0.812 480 A HN 0.304 nan 8.150 nan 0.000 0.446 481 S N -0.803 114.951 115.700 0.090 0.000 2.489 481 S HA -0.022 4.439 4.470 -0.015 0.000 0.228 481 S C 1.726 176.423 174.600 0.161 0.000 0.995 481 S CA 1.072 59.350 58.200 0.130 0.000 0.934 481 S CB -0.303 63.005 63.200 0.179 0.000 0.771 481 S HN 0.375 nan 8.310 nan 0.000 0.522 482 L N 1.666 122.935 121.223 0.077 0.000 2.131 482 L HA 0.232 4.563 4.340 -0.015 0.000 0.206 482 L C 2.361 179.090 176.870 -0.235 0.000 1.087 482 L CA 1.234 55.902 54.840 -0.287 0.000 0.767 482 L CB -0.710 41.145 42.059 -0.340 0.000 0.917 482 L HN 0.205 nan 8.230 nan 0.000 0.441 483 V N 0.142 119.961 119.914 -0.158 0.000 2.407 483 V HA -0.305 3.806 4.120 -0.015 0.000 0.248 483 V C 2.651 178.539 176.094 -0.343 0.000 1.055 483 V CA 2.057 64.183 62.300 -0.291 0.000 1.049 483 V CB -0.741 30.889 31.823 -0.321 0.000 0.662 483 V HN 0.531 nan 8.190 nan 0.000 0.455 484 K N 0.096 120.376 120.400 -0.200 0.000 2.097 484 K HA -0.270 4.041 4.320 -0.015 0.000 0.206 484 K C 2.158 178.692 176.600 -0.110 0.000 1.049 484 K CA 1.975 58.176 56.287 -0.144 0.000 0.933 484 K CB -0.048 32.420 32.500 -0.054 0.000 0.717 484 K HN 0.428 nan 8.250 nan 0.000 0.442 485 E N 0.859 121.006 120.200 -0.088 0.000 2.072 485 E HA -0.108 4.233 4.350 -0.015 0.000 0.190 485 E C 1.925 178.441 176.600 -0.141 0.000 0.982 485 E CA 1.059 57.411 56.400 -0.079 0.000 0.803 485 E CB -0.157 29.506 29.700 -0.062 0.000 0.755 485 E HN 0.328 nan 8.360 nan 0.000 0.453 486 L N 0.563 121.681 121.223 -0.175 0.000 2.017 486 L HA -0.177 4.153 4.340 -0.015 0.000 0.208 486 L C 2.713 179.561 176.870 -0.036 0.000 1.073 486 L CA 1.943 56.720 54.840 -0.106 0.000 0.745 486 L CB -0.578 41.446 42.059 -0.058 0.000 0.894 486 L HN 0.297 nan 8.230 nan 0.000 0.432 487 E N 0.767 120.916 120.200 -0.085 0.000 2.058 487 E HA -0.311 4.030 4.350 -0.015 0.000 0.194 487 E C 2.245 178.839 176.600 -0.010 0.000 0.997 487 E CA 1.555 57.949 56.400 -0.010 0.000 0.801 487 E CB -0.001 29.628 29.700 -0.118 0.000 0.746 487 E HN 0.308 nan 8.360 nan 0.000 0.450 488 K N 0.432 120.805 120.400 -0.046 0.000 2.103 488 K HA -0.169 4.142 4.320 -0.015 0.000 0.207 488 K C 1.911 178.491 176.600 -0.034 0.000 1.048 488 K CA 1.451 57.717 56.287 -0.036 0.000 0.930 488 K CB -0.008 32.467 32.500 -0.043 0.000 0.716 488 K HN 0.050 nan 8.250 nan 0.000 0.444 489 R N -0.805 119.663 120.500 -0.054 0.000 2.310 489 R HA 0.062 4.393 4.340 -0.015 0.000 0.202 489 R C 0.735 177.032 176.300 -0.006 0.000 0.933 489 R CA 0.498 56.565 56.100 -0.055 0.000 1.054 489 R CB 0.361 30.578 30.300 -0.138 0.000 0.985 489 R HN 0.481 nan 8.270 nan 0.000 0.489 490 G N 1.309 110.119 108.800 0.016 0.000 2.198 490 G HA2 -0.273 3.678 3.960 -0.015 0.000 0.260 490 G HA3 -0.273 3.678 3.960 -0.015 0.000 0.260 490 G C 0.606 175.537 174.900 0.052 0.000 1.025 490 G CA 0.286 45.409 45.100 0.039 0.000 0.769 490 G HN 0.361 nan 8.290 nan 0.000 0.507 491 I N 0.065 120.672 120.570 0.061 0.000 2.628 491 I HA 0.201 4.361 4.170 -0.015 0.000 0.255 491 I C 2.344 178.509 176.117 0.080 0.000 1.119 491 I CA 0.948 62.289 61.300 0.069 0.000 1.448 491 I CB -0.245 37.793 38.000 0.063 0.000 1.133 491 I HN 0.317 nan 8.210 nan 0.000 0.438 492 G N 0.424 109.334 108.800 0.183 0.000 2.504 492 G HA2 0.438 4.389 3.960 -0.015 0.000 0.257 492 G HA3 0.438 4.389 3.960 -0.015 0.000 0.257 492 G C -0.362 174.436 174.900 -0.170 0.000 1.451 492 G CA -0.199 44.985 45.100 0.140 0.000 1.059 492 G HN 0.164 nan 8.290 nan 0.000 0.550 493 R N -1.549 118.481 120.500 -0.784 0.000 2.664 493 R HA 0.244 4.575 4.340 -0.015 0.000 0.260 493 R C -2.302 173.266 176.300 -1.221 0.000 1.062 493 R CA -1.110 54.574 56.100 -0.694 0.000 0.902 493 R CB 1.854 31.943 30.300 -0.351 0.000 1.258 493 R HN 0.187 nan 8.270 nan 0.000 0.465 494 P HA -0.202 nan 4.420 nan 0.000 0.216 494 P C 0.943 178.027 177.300 -0.360 0.000 1.153 494 P CA 1.961 64.792 63.100 -0.448 0.000 0.858 494 P CB 0.201 31.781 31.700 -0.200 0.000 0.789 495 S N -2.096 113.423 115.700 -0.302 0.000 2.515 495 S HA -0.065 4.396 4.470 -0.015 0.000 0.231 495 S C 1.558 176.055 174.600 -0.171 0.000 0.987 495 S CA 1.510 59.597 58.200 -0.188 0.000 0.936 495 S CB -1.464 61.662 63.200 -0.123 0.000 0.766 495 S HN 0.293 nan 8.310 nan 0.000 0.528 496 T N -3.335 111.059 114.554 -0.267 0.000 3.003 496 T HA 0.302 4.643 4.350 -0.015 0.000 0.261 496 T C 1.137 175.790 174.700 -0.078 0.000 1.003 496 T CA -0.366 61.637 62.100 -0.162 0.000 0.917 496 T CB -0.503 68.276 68.868 -0.147 0.000 1.084 496 T HN 0.225 nan 8.240 nan 0.000 0.522 497 Y N 2.796 123.076 120.300 -0.033 0.000 2.097 497 Y HA 0.114 4.655 4.550 -0.015 0.000 0.282 497 Y C 3.039 178.932 175.900 -0.011 0.000 1.152 497 Y CA 0.752 58.835 58.100 -0.028 0.000 1.136 497 Y CB -1.298 37.141 38.460 -0.036 0.000 0.975 497 Y HN 0.399 nan 8.280 nan 0.000 0.498 498 A N -0.080 122.829 122.820 0.149 0.000 1.902 498 A HA -0.201 4.110 4.320 -0.015 0.000 0.217 498 A C 2.477 180.105 177.584 0.073 0.000 1.181 498 A CA 2.262 54.354 52.037 0.092 0.000 0.623 498 A CB -1.154 17.879 19.000 0.056 0.000 0.818 498 A HN 0.519 nan 8.150 nan 0.000 0.443 499 S N 0.058 115.789 115.700 0.052 0.000 2.383 499 S HA -0.100 4.361 4.470 -0.015 0.000 0.227 499 S C 1.854 176.488 174.600 0.056 0.000 1.026 499 S CA 1.333 59.560 58.200 0.044 0.000 0.981 499 S CB -0.738 62.476 63.200 0.024 0.000 0.818 499 S HN 0.475 nan 8.310 nan 0.000 0.472 500 I N 1.381 121.987 120.570 0.060 0.000 2.179 500 I HA -0.138 4.023 4.170 -0.015 0.000 0.242 500 I C 2.323 178.483 176.117 0.072 0.000 1.088 500 I CA 1.041 62.377 61.300 0.059 0.000 1.357 500 I CB -0.395 37.642 38.000 0.062 0.000 1.051 500 I HN 0.250 nan 8.210 nan 0.000 0.409 501 I N 0.243 120.872 120.570 0.097 0.000 2.208 501 I HA -0.301 3.859 4.170 -0.015 0.000 0.245 501 I C 2.779 178.994 176.117 0.164 0.000 1.097 501 I CA 1.598 62.989 61.300 0.151 0.000 1.363 501 I CB -1.290 36.812 38.000 0.170 0.000 1.051 501 I HN 0.251 nan 8.210 nan 0.000 0.413 502 S N 0.026 115.794 115.700 0.114 0.000 2.357 502 S HA -0.145 4.316 4.470 -0.015 0.000 0.221 502 S C 2.089 176.743 174.600 0.092 0.000 1.031 502 S CA 2.060 60.318 58.200 0.096 0.000 0.982 502 S CB -0.213 63.027 63.200 0.067 0.000 0.853 502 S HN 0.466 nan 8.310 nan 0.000 0.458 503 T N 3.679 118.282 114.554 0.081 0.000 2.746 503 T HA -0.056 4.284 4.350 -0.015 0.000 0.267 503 T C 1.755 176.511 174.700 0.094 0.000 1.039 503 T CA 1.630 63.776 62.100 0.077 0.000 1.142 503 T CB -0.667 68.244 68.868 0.072 0.000 0.866 503 T HN 0.750 nan 8.240 nan 0.000 0.444 504 I N -0.415 120.220 120.570 0.108 0.000 2.916 504 I HA -0.092 4.069 4.170 -0.015 0.000 0.267 504 I C 2.136 178.349 176.117 0.159 0.000 1.263 504 I CA 1.202 62.584 61.300 0.136 0.000 1.471 504 I CB -0.475 37.567 38.000 0.069 0.000 1.089 504 I HN 0.229 nan 8.210 nan 0.000 0.468 505 Q N 1.251 121.144 119.800 0.155 0.000 2.084 505 Q HA -0.019 4.312 4.340 -0.015 0.000 0.194 505 Q C 0.432 176.478 176.000 0.076 0.000 0.969 505 Q CA 0.904 56.802 55.803 0.159 0.000 0.829 505 Q CB 0.250 29.091 28.738 0.171 0.000 0.904 505 Q HN 0.553 nan 8.270 nan 0.000 0.464 506 D N 0.974 121.400 120.400 0.044 0.000 3.032 506 D HA 0.032 4.663 4.640 -0.015 0.000 0.241 506 D C 0.490 176.760 176.300 -0.050 0.000 1.196 506 D CA 0.263 54.265 54.000 0.003 0.000 0.927 506 D CB 0.375 41.181 40.800 0.009 0.000 1.129 506 D HN 0.087 nan 8.370 nan 0.000 0.458 507 R N -1.064 119.369 120.500 -0.112 0.000 2.582 507 R HA 0.166 4.497 4.340 -0.015 0.000 0.285 507 R C 1.267 177.289 176.300 -0.463 0.000 0.940 507 R CA 0.207 56.121 56.100 -0.310 0.000 1.072 507 R CB 0.554 30.612 30.300 -0.404 0.000 1.527 507 R HN 0.283 nan 8.270 nan 0.000 0.538 508 G N 1.319 109.988 108.800 -0.219 0.000 2.136 508 G HA2 -0.332 3.619 3.960 -0.015 0.000 0.242 508 G HA3 -0.332 3.619 3.960 -0.015 0.000 0.242 508 G C 0.293 175.191 174.900 -0.003 0.000 0.989 508 G CA 0.534 45.565 45.100 -0.114 0.000 0.682 508 G HN 0.251 nan 8.290 nan 0.000 0.522 509 Y N -0.535 119.812 120.300 0.078 0.000 2.343 509 Y HA 0.450 4.991 4.550 -0.016 0.000 0.294 509 Y C 1.686 177.642 175.900 0.093 0.000 1.122 509 Y CA 0.384 58.528 58.100 0.073 0.000 1.173 509 Y CB 0.011 38.504 38.460 0.054 0.000 1.077 509 Y HN 0.757 nan 8.280 nan 0.000 0.542 510 V N -0.632 119.450 119.914 0.280 0.000 3.130 510 V HA 0.806 4.916 4.120 -0.015 0.000 0.310 510 V C -0.844 175.435 176.094 0.308 0.000 1.158 510 V CA -1.396 61.073 62.300 0.281 0.000 1.029 510 V CB 2.684 34.642 31.823 0.224 0.000 1.057 510 V HN 0.246 nan 8.190 nan 0.000 0.436 511 R N 0.884 121.605 120.500 0.369 0.000 2.740 511 R HA 0.890 5.221 4.340 -0.015 0.000 0.273 511 R C -2.060 174.399 176.300 0.265 0.000 0.998 511 R CA -0.860 55.400 56.100 0.266 0.000 0.900 511 R CB 2.211 32.603 30.300 0.152 0.000 1.223 511 R HN 0.562 nan 8.270 nan 0.000 0.466 512 V N 1.354 121.311 119.914 0.070 0.000 2.398 512 V HA 0.411 4.521 4.120 -0.015 0.000 0.286 512 V C -0.353 175.745 176.094 0.007 0.000 1.026 512 V CA -0.384 61.873 62.300 -0.071 0.000 0.868 512 V CB 1.190 32.855 31.823 -0.263 0.000 0.982 512 V HN 0.891 nan 8.190 nan 0.000 0.443 513 E N 4.079 124.329 120.200 0.085 0.000 2.275 513 E HA 0.389 4.729 4.350 -0.015 0.000 0.270 513 E C -0.120 176.538 176.600 0.097 0.000 0.882 513 E CA -0.592 55.821 56.400 0.022 0.000 0.758 513 E CB 1.099 30.694 29.700 -0.175 0.000 1.195 513 E HN 0.751 nan 8.360 nan 0.000 0.419 514 N N 4.014 122.736 118.700 0.037 0.000 2.735 514 N HA -0.247 4.484 4.740 -0.015 0.000 0.248 514 N C -0.544 174.990 175.510 0.040 0.000 1.083 514 N CA 0.776 53.854 53.050 0.046 0.000 0.703 514 N CB -0.699 37.833 38.487 0.075 0.000 1.005 514 N HN 0.734 nan 8.380 nan 0.000 0.550 515 R N -3.034 117.468 120.500 0.003 0.000 3.953 515 R HA -0.204 4.127 4.340 -0.015 0.000 0.340 515 R C -0.572 175.691 176.300 -0.061 0.000 1.195 515 R CA 1.136 57.214 56.100 -0.037 0.000 0.929 515 R CB -1.058 29.233 30.300 -0.014 0.000 1.402 515 R HN 0.334 nan 8.270 nan 0.000 0.540 516 R N 0.020 120.511 120.500 -0.016 0.000 2.795 516 R HA 0.429 4.760 4.340 -0.015 0.000 0.275 516 R C -0.313 175.996 176.300 0.016 0.000 0.981 516 R CA -0.854 55.236 56.100 -0.016 0.000 0.917 516 R CB 0.752 31.056 30.300 0.006 0.000 1.202 516 R HN -0.111 nan 8.270 nan 0.000 0.469 517 F N 1.256 121.253 119.950 0.079 0.000 2.399 517 F HA 0.303 4.820 4.527 -0.016 0.000 0.342 517 F C -0.024 175.752 175.800 -0.040 0.000 1.106 517 F CA 0.139 58.210 58.000 0.119 0.000 1.196 517 F CB 0.711 39.794 39.000 0.138 0.000 1.163 517 F HN 0.266 nan 8.300 nan 0.000 0.547 518 Y N 1.391 121.887 120.300 0.328 0.000 2.406 518 Y HA 0.550 5.089 4.550 -0.019 0.000 0.340 518 Y C -0.047 175.974 175.900 0.203 0.000 0.975 518 Y CA -1.397 56.826 58.100 0.205 0.000 1.056 518 Y CB 1.609 40.150 38.460 0.135 0.000 1.210 518 Y HN 0.624 nan 8.280 nan 0.000 0.448 519 A N 3.345 126.327 122.820 0.270 0.000 2.366 519 A HA 0.423 4.734 4.320 -0.015 0.000 0.272 519 A C -0.057 177.650 177.584 0.206 0.000 1.135 519 A CA -0.507 51.654 52.037 0.206 0.000 0.804 519 A CB 0.172 19.257 19.000 0.141 0.000 1.064 519 A HN 0.819 nan 8.150 nan 0.000 0.499 520 E N 0.882 121.200 120.200 0.196 0.000 2.314 520 E HA 0.155 4.496 4.350 -0.015 0.000 0.262 520 E C 0.457 177.145 176.600 0.146 0.000 1.093 520 E CA -0.597 55.903 56.400 0.166 0.000 0.908 520 E CB 1.072 30.870 29.700 0.163 0.000 1.091 520 E HN 0.668 nan 8.360 nan 0.000 0.425 521 K N 1.298 121.770 120.400 0.120 0.000 2.063 521 K HA -0.210 4.101 4.320 -0.015 0.000 0.208 521 K C 1.834 178.505 176.600 0.117 0.000 1.048 521 K CA 1.631 57.980 56.287 0.104 0.000 0.928 521 K CB -0.095 32.456 32.500 0.084 0.000 0.713 521 K HN 0.444 nan 8.250 nan 0.000 0.442 522 M N -0.135 119.556 119.600 0.152 0.000 2.296 522 M HA 0.066 4.537 4.480 -0.015 0.000 0.265 522 M C 1.746 178.189 176.300 0.238 0.000 1.064 522 M CA 1.804 57.225 55.300 0.202 0.000 1.109 522 M CB -0.719 32.023 32.600 0.236 0.000 1.396 522 M HN 0.223 nan 8.290 nan 0.000 0.430 523 G N -0.527 108.420 108.800 0.245 0.000 2.408 523 G HA2 -0.178 3.773 3.960 -0.015 0.000 0.217 523 G HA3 -0.178 3.773 3.960 -0.015 0.000 0.217 523 G C 1.414 176.309 174.900 -0.009 0.000 1.150 523 G CA 0.815 45.980 45.100 0.110 0.000 0.776 523 G HN 0.599 nan 8.290 nan 0.000 0.542 524 E N 0.071 120.299 120.200 0.048 0.000 2.072 524 E HA -0.004 4.337 4.350 -0.015 0.000 0.190 524 E C 2.506 179.116 176.600 0.016 0.000 0.982 524 E CA 0.355 56.773 56.400 0.030 0.000 0.803 524 E CB -0.095 29.636 29.700 0.053 0.000 0.755 524 E HN 0.449 nan 8.360 nan 0.000 0.453 525 I N 0.982 121.574 120.570 0.037 0.000 2.127 525 I HA -0.275 3.886 4.170 -0.015 0.000 0.241 525 I C 2.417 178.542 176.117 0.012 0.000 1.075 525 I CA 1.016 62.339 61.300 0.038 0.000 1.334 525 I CB -0.230 37.811 38.000 0.068 0.000 1.040 525 I HN -0.020 nan 8.210 nan 0.000 0.405 526 V N 0.195 120.094 119.914 -0.025 0.000 2.358 526 V HA -0.249 3.861 4.120 -0.015 0.000 0.246 526 V C 2.475 178.503 176.094 -0.110 0.000 1.047 526 V CA 2.313 64.560 62.300 -0.088 0.000 1.035 526 V CB -0.795 30.877 31.823 -0.253 0.000 0.658 526 V HN 0.462 nan 8.190 nan 0.000 0.452 527 T N -0.226 114.249 114.554 -0.131 0.000 2.720 527 T HA -0.204 4.137 4.350 -0.015 0.000 0.268 527 T C 1.645 176.325 174.700 -0.034 0.000 1.037 527 T CA 1.774 63.819 62.100 -0.092 0.000 1.144 527 T CB -0.364 68.459 68.868 -0.074 0.000 0.864 527 T HN 0.482 nan 8.240 nan 0.000 0.444 528 D N 0.705 121.098 120.400 -0.013 0.000 2.117 528 D HA -0.040 4.591 4.640 -0.015 0.000 0.198 528 D C 2.460 178.771 176.300 0.018 0.000 0.982 528 D CA 0.726 54.729 54.000 0.006 0.000 0.828 528 D CB -0.143 40.666 40.800 0.014 0.000 0.967 528 D HN 0.167 nan 8.370 nan 0.000 0.464 529 R N 0.507 121.022 120.500 0.024 0.000 2.081 529 R HA -0.025 4.305 4.340 -0.015 0.000 0.235 529 R C 2.578 178.937 176.300 0.098 0.000 1.131 529 R CA 0.430 56.561 56.100 0.052 0.000 0.960 529 R CB -1.052 29.281 30.300 0.056 0.000 0.856 529 R HN 0.316 nan 8.270 nan 0.000 0.436 530 L N 0.561 121.836 121.223 0.086 0.000 2.093 530 L HA -0.098 4.233 4.340 -0.015 0.000 0.208 530 L C 2.263 179.224 176.870 0.151 0.000 1.085 530 L CA 1.175 56.112 54.840 0.162 0.000 0.755 530 L CB -0.376 41.700 42.059 0.029 0.000 0.904 530 L HN 0.224 nan 8.230 nan 0.000 0.435 531 E N 0.072 120.308 120.200 0.059 0.000 2.150 531 E HA -0.203 4.138 4.350 -0.015 0.000 0.193 531 E C 2.016 178.633 176.600 0.027 0.000 0.985 531 E CA 0.949 57.367 56.400 0.030 0.000 0.814 531 E CB 0.103 29.801 29.700 -0.004 0.000 0.752 531 E HN 0.524 nan 8.360 nan 0.000 0.466 532 E N 0.363 120.579 120.200 0.026 0.000 2.072 532 E HA -0.054 4.287 4.350 -0.015 0.000 0.190 532 E C 1.545 178.120 176.600 -0.043 0.000 0.982 532 E CA 0.649 57.047 56.400 -0.003 0.000 0.803 532 E CB 0.143 29.842 29.700 -0.001 0.000 0.755 532 E HN 0.143 nan 8.360 nan 0.000 0.453 533 N N -0.773 117.905 118.700 -0.036 0.000 2.205 533 N HA 0.074 4.805 4.740 -0.015 0.000 0.201 533 N C -0.463 174.712 175.510 -0.557 0.000 1.128 533 N CA 0.280 53.182 53.050 -0.247 0.000 0.867 533 N CB 0.781 39.119 38.487 -0.249 0.000 0.996 533 N HN 0.029 nan 8.380 nan 0.000 0.503 534 F N 0.246 120.170 119.950 -0.044 0.000 2.541 534 F HA 0.359 4.877 4.527 -0.016 0.000 0.368 534 F C 1.429 177.216 175.800 -0.022 0.000 1.530 534 F CA -0.623 57.358 58.000 -0.032 0.000 1.102 534 F CB 0.358 39.364 39.000 0.009 0.000 1.382 534 F HN -0.224 nan 8.300 nan 0.000 0.541 535 R N 0.950 121.481 120.500 0.051 0.000 2.096 535 R HA -0.213 4.118 4.340 -0.015 0.000 0.240 535 R C 2.090 178.441 176.300 0.084 0.000 1.139 535 R CA 2.342 58.472 56.100 0.050 0.000 0.952 535 R CB -0.019 30.293 30.300 0.020 0.000 0.854 535 R HN 0.557 nan 8.270 nan 0.000 0.436 536 E N 0.320 120.544 120.200 0.041 0.000 2.051 536 E HA -0.220 4.121 4.350 -0.015 0.000 0.192 536 E C 2.099 178.742 176.600 0.072 0.000 0.991 536 E CA 1.221 57.608 56.400 -0.021 0.000 0.799 536 E CB -0.127 29.396 29.700 -0.296 0.000 0.748 536 E HN 0.426 nan 8.360 nan 0.000 0.449 537 L N 0.284 121.580 121.223 0.122 0.000 2.131 537 L HA -0.144 4.187 4.340 -0.015 0.000 0.210 537 L C 2.101 179.044 176.870 0.121 0.000 1.092 537 L CA 0.929 55.867 54.840 0.164 0.000 0.759 537 L CB 0.031 42.240 42.059 0.251 0.000 0.903 537 L HN 0.254 nan 8.230 nan 0.000 0.435 538 M N -0.961 118.694 119.600 0.092 0.000 2.556 538 M HA 0.037 4.508 4.480 -0.015 0.000 0.245 538 M C 0.535 176.773 176.300 -0.103 0.000 1.128 538 M CA 0.148 55.446 55.300 -0.003 0.000 1.069 538 M CB -1.354 31.235 32.600 -0.018 0.000 1.469 538 M HN 0.247 nan 8.290 nan 0.000 0.494 539 N N 0.184 118.895 118.700 0.019 0.000 2.475 539 N HA -0.040 4.691 4.740 -0.015 0.000 0.267 539 N C 0.457 175.984 175.510 0.029 0.000 1.169 539 N CA 0.066 53.118 53.050 0.004 0.000 0.947 539 N CB 0.651 39.316 38.487 0.296 0.000 1.061 539 N HN -0.056 nan 8.380 nan 0.000 0.466 540 Y N 1.707 122.048 120.300 0.068 0.000 2.145 540 Y HA -0.174 4.366 4.550 -0.016 0.000 0.286 540 Y C 1.749 177.664 175.900 0.025 0.000 1.145 540 Y CA 1.066 59.189 58.100 0.040 0.000 1.148 540 Y CB -0.281 38.188 38.460 0.015 0.000 0.981 540 Y HN 0.626 nan 8.280 nan 0.000 0.507 541 D N -0.724 119.748 120.400 0.119 0.000 2.117 541 D HA -0.150 4.481 4.640 -0.015 0.000 0.197 541 D C 2.060 178.364 176.300 0.007 0.000 0.987 541 D CA 1.168 55.161 54.000 -0.011 0.000 0.829 541 D CB -0.542 40.157 40.800 -0.168 0.000 0.961 541 D HN 0.220 nan 8.370 nan 0.000 0.460 542 F N 1.286 121.284 119.950 0.080 0.000 2.171 542 F HA -0.146 4.371 4.527 -0.016 0.000 0.300 542 F C 2.711 178.557 175.800 0.077 0.000 1.090 542 F CA 1.359 59.404 58.000 0.075 0.000 1.293 542 F CB -1.166 37.876 39.000 0.070 0.000 1.013 542 F HN 0.010 nan 8.300 nan 0.000 0.486 543 T N -2.258 112.456 114.554 0.267 0.000 2.821 543 T HA -0.081 4.259 4.350 -0.015 0.000 0.267 543 T C 2.187 176.964 174.700 0.129 0.000 1.046 543 T CA 0.984 63.190 62.100 0.176 0.000 1.139 543 T CB -0.821 68.143 68.868 0.161 0.000 0.871 543 T HN 0.155 nan 8.240 nan 0.000 0.454 544 A N 1.635 124.530 122.820 0.124 0.000 1.930 544 A HA -0.072 4.239 4.320 -0.015 0.000 0.217 544 A C 2.456 180.086 177.584 0.076 0.000 1.175 544 A CA 1.474 53.560 52.037 0.082 0.000 0.627 544 A CB -0.802 18.237 19.000 0.066 0.000 0.815 544 A HN 0.640 nan 8.150 nan 0.000 0.443 545 Q N -1.726 118.138 119.800 0.106 0.000 2.170 545 Q HA -0.178 4.152 4.340 -0.015 0.000 0.203 545 Q C 2.037 178.099 176.000 0.104 0.000 0.976 545 Q CA 1.604 57.475 55.803 0.113 0.000 0.858 545 Q CB -0.271 28.573 28.738 0.176 0.000 0.907 545 Q HN 0.652 nan 8.270 nan 0.000 0.433 546 M N 0.810 120.476 119.600 0.108 0.000 2.175 546 M HA -0.133 4.338 4.480 -0.015 0.000 0.264 546 M C 1.461 177.768 176.300 0.011 0.000 1.063 546 M CA 1.566 56.902 55.300 0.060 0.000 1.119 546 M CB 0.002 32.626 32.600 0.040 0.000 1.377 546 M HN -0.019 nan 8.290 nan 0.000 0.415 547 E N 0.340 120.547 120.200 0.013 0.000 2.110 547 E HA -0.160 4.180 4.350 -0.015 0.000 0.193 547 E C 1.809 178.403 176.600 -0.010 0.000 0.988 547 E CA 1.434 57.826 56.400 -0.013 0.000 0.804 547 E CB -0.707 28.988 29.700 -0.007 0.000 0.745 547 E HN 0.729 nan 8.360 nan 0.000 0.458 548 N N 0.296 119.003 118.700 0.012 0.000 2.120 548 N HA -0.092 4.639 4.740 -0.015 0.000 0.188 548 N C 1.917 177.431 175.510 0.006 0.000 1.024 548 N CA 1.060 54.117 53.050 0.012 0.000 0.852 548 N CB -0.015 38.487 38.487 0.026 0.000 1.003 548 N HN -0.038 nan 8.380 nan 0.000 0.424 549 S N 1.145 116.853 115.700 0.015 0.000 2.368 549 S HA -0.042 4.419 4.470 -0.015 0.000 0.225 549 S C 1.993 176.581 174.600 -0.021 0.000 1.030 549 S CA 0.795 59.000 58.200 0.009 0.000 0.999 549 S CB -0.229 62.989 63.200 0.031 0.000 0.844 549 S HN 0.243 nan 8.310 nan 0.000 0.459 550 L N 1.328 122.528 121.223 -0.040 0.000 2.083 550 L HA -0.140 4.191 4.340 -0.015 0.000 0.209 550 L C 2.069 178.903 176.870 -0.061 0.000 1.083 550 L CA 1.053 55.852 54.840 -0.068 0.000 0.752 550 L CB -0.662 41.343 42.059 -0.090 0.000 0.899 550 L HN 0.197 nan 8.230 nan 0.000 0.433 551 D N -0.228 120.147 120.400 -0.042 0.000 2.144 551 D HA -0.191 4.440 4.640 -0.015 0.000 0.199 551 D C 2.275 178.559 176.300 -0.026 0.000 0.984 551 D CA 1.057 55.038 54.000 -0.033 0.000 0.834 551 D CB -0.106 40.683 40.800 -0.018 0.000 0.955 551 D HN 0.395 nan 8.370 nan 0.000 0.465 552 Q N 0.084 119.872 119.800 -0.021 0.000 2.119 552 Q HA -0.075 4.256 4.340 -0.015 0.000 0.201 552 Q C 2.348 178.331 176.000 -0.027 0.000 0.972 552 Q CA 0.671 56.463 55.803 -0.019 0.000 0.847 552 Q CB 0.105 28.834 28.738 -0.015 0.000 0.903 552 Q HN 0.127 nan 8.270 nan 0.000 0.433 553 V N 0.729 120.621 119.914 -0.037 0.000 2.343 553 V HA -0.270 3.841 4.120 -0.015 0.000 0.247 553 V C 2.200 178.262 176.094 -0.053 0.000 1.051 553 V CA 1.794 64.068 62.300 -0.043 0.000 1.036 553 V CB -0.891 30.901 31.823 -0.051 0.000 0.654 553 V HN 0.415 nan 8.190 nan 0.000 0.451 554 A N 0.054 122.833 122.820 -0.067 0.000 1.972 554 A HA -0.172 4.139 4.320 -0.015 0.000 0.219 554 A C 1.769 179.335 177.584 -0.031 0.000 1.169 554 A CA 1.732 53.725 52.037 -0.073 0.000 0.635 554 A CB -0.438 18.518 19.000 -0.073 0.000 0.810 554 A HN 0.598 nan 8.150 nan 0.000 0.446 555 N N -0.916 117.781 118.700 -0.004 0.000 2.279 555 N HA 0.027 4.758 4.740 -0.015 0.000 0.226 555 N C -0.116 175.451 175.510 0.096 0.000 1.126 555 N CA 0.147 53.213 53.050 0.026 0.000 0.846 555 N CB -0.233 38.261 38.487 0.012 0.000 1.050 555 N HN 0.624 nan 8.380 nan 0.000 0.502 556 H N 0.211 119.255 119.070 -0.043 0.000 2.820 556 H HA -0.159 4.388 4.556 -0.015 0.000 0.295 556 H C -0.241 175.076 175.328 -0.018 0.000 1.187 556 H CA 0.867 56.896 56.048 -0.031 0.000 1.144 556 H CB -0.783 28.960 29.762 -0.031 0.000 1.354 556 H HN 0.444 nan 8.280 nan 0.000 0.395 557 E N -0.700 119.470 120.200 -0.050 0.000 2.481 557 E HA 0.486 4.826 4.350 -0.015 0.000 0.198 557 E C 0.435 176.984 176.600 -0.085 0.000 1.027 557 E CA 0.499 56.862 56.400 -0.062 0.000 0.900 557 E CB 0.982 30.670 29.700 -0.019 0.000 0.993 557 E HN 0.473 nan 8.360 nan 0.000 0.482 558 A N 0.831 123.590 122.820 -0.101 0.000 2.612 558 A HA 0.403 4.714 4.320 -0.015 0.000 0.293 558 A C -1.478 176.061 177.584 -0.074 0.000 1.075 558 A CA -0.735 51.255 52.037 -0.077 0.000 0.680 558 A CB 1.580 20.557 19.000 -0.039 0.000 1.279 558 A HN -0.026 nan 8.150 nan 0.000 0.411 559 E N 1.925 122.098 120.200 -0.045 0.000 2.151 559 E HA 0.195 4.535 4.350 -0.015 0.000 0.275 559 E C 0.721 177.354 176.600 0.053 0.000 0.936 559 E CA -0.769 55.637 56.400 0.011 0.000 0.777 559 E CB 0.616 30.305 29.700 -0.019 0.000 1.108 559 E HN 0.833 nan 8.360 nan 0.000 0.401 560 W N 6.890 128.099 121.300 -0.151 0.000 2.318 560 W HA -0.199 4.451 4.660 -0.016 0.000 0.313 560 W C 0.731 177.106 176.519 -0.241 0.000 1.221 560 W CA 1.004 58.222 57.345 -0.212 0.000 1.266 560 W CB -0.631 28.667 29.460 -0.270 0.000 1.150 560 W HN 0.454 nan 8.180 nan 0.000 0.496 561 K N 0.806 120.731 120.400 -0.791 0.000 2.148 561 K HA -0.010 4.301 4.320 -0.015 0.000 0.204 561 K C 2.590 179.010 176.600 -0.299 0.000 1.050 561 K CA 1.529 57.355 56.287 -0.768 0.000 0.942 561 K CB -0.397 31.706 32.500 -0.661 0.000 0.724 561 K HN 0.182 nan 8.250 nan 0.000 0.446 562 A N 1.016 123.739 122.820 -0.161 0.000 1.897 562 A HA -0.081 4.230 4.320 -0.015 0.000 0.215 562 A C 2.341 179.929 177.584 0.007 0.000 1.181 562 A CA 1.046 53.061 52.037 -0.036 0.000 0.620 562 A CB -0.480 18.502 19.000 -0.029 0.000 0.821 562 A HN 0.044 nan 8.150 nan 0.000 0.443 563 V N 0.144 120.040 119.914 -0.031 0.000 2.343 563 V HA -0.243 3.868 4.120 -0.015 0.000 0.247 563 V C 2.554 178.669 176.094 0.035 0.000 1.051 563 V CA 1.903 64.219 62.300 0.026 0.000 1.036 563 V CB -0.708 31.109 31.823 -0.010 0.000 0.654 563 V HN 0.561 nan 8.190 nan 0.000 0.451 564 L N -0.353 120.769 121.223 -0.168 0.000 2.046 564 L HA -0.172 4.159 4.340 -0.015 0.000 0.208 564 L C 2.392 179.359 176.870 0.161 0.000 1.077 564 L CA 1.494 56.158 54.840 -0.293 0.000 0.747 564 L CB -0.707 40.578 42.059 -1.291 0.000 0.896 564 L HN 0.341 nan 8.230 nan 0.000 0.432 565 D N -1.109 119.429 120.400 0.230 0.000 2.117 565 D HA -0.237 4.393 4.640 -0.015 0.000 0.197 565 D C 1.994 178.494 176.300 0.332 0.000 0.987 565 D CA 1.451 55.690 54.000 0.399 0.000 0.829 565 D CB -0.188 40.778 40.800 0.278 0.000 0.961 565 D HN 0.378 nan 8.370 nan 0.000 0.460 566 H N -0.067 119.102 119.070 0.166 0.000 2.357 566 H HA -0.124 4.422 4.556 -0.015 0.000 0.301 566 H C 1.901 177.318 175.328 0.149 0.000 1.082 566 H CA 1.466 57.587 56.048 0.122 0.000 1.342 566 H CB -0.633 29.180 29.762 0.086 0.000 1.389 566 H HN 0.128 nan 8.280 nan 0.000 0.511 567 F N -0.084 119.858 119.950 -0.013 0.000 2.095 567 F HA -0.181 4.336 4.527 -0.016 0.000 0.298 567 F C 2.053 177.920 175.800 0.112 0.000 1.104 567 F CA 1.591 59.564 58.000 -0.045 0.000 1.232 567 F CB -1.046 37.949 39.000 -0.008 0.000 0.987 567 F HN 0.218 nan 8.300 nan 0.000 0.475 568 F N 0.555 120.355 119.950 -0.251 0.000 2.186 568 F HA -0.091 4.427 4.527 -0.016 0.000 0.299 568 F C 2.835 178.547 175.800 -0.147 0.000 1.090 568 F CA 1.503 59.357 58.000 -0.243 0.000 1.307 568 F CB -1.084 38.026 39.000 0.183 0.000 1.019 568 F HN 0.178 nan 8.300 nan 0.000 0.489 569 S N -0.081 115.578 115.700 -0.069 0.000 2.348 569 S HA -0.202 4.259 4.470 -0.015 0.000 0.221 569 S C 1.892 176.348 174.600 -0.240 0.000 1.033 569 S CA 1.898 60.018 58.200 -0.134 0.000 1.010 569 S CB -0.538 62.663 63.200 0.001 0.000 0.891 569 S HN 0.433 nan 8.310 nan 0.000 0.442 570 D N 0.188 120.422 120.400 -0.277 0.000 2.144 570 D HA -0.045 4.586 4.640 -0.015 0.000 0.200 570 D C 1.588 177.728 176.300 -0.266 0.000 0.978 570 D CA 0.856 54.689 54.000 -0.278 0.000 0.833 570 D CB -0.527 40.071 40.800 -0.336 0.000 0.961 570 D HN 0.499 nan 8.370 nan 0.000 0.470 571 F N 2.143 121.794 119.950 -0.498 0.000 2.075 571 F HA -0.232 4.286 4.527 -0.016 0.000 0.297 571 F C 2.490 178.080 175.800 -0.349 0.000 1.113 571 F CA 2.253 59.993 58.000 -0.434 0.000 1.218 571 F CB -0.873 37.705 39.000 -0.704 0.000 0.984 571 F HN -0.017 nan 8.300 nan 0.000 0.472 572 T N -1.558 112.588 114.554 -0.681 0.000 2.759 572 T HA -0.292 4.049 4.350 -0.015 0.000 0.269 572 T C 1.970 176.387 174.700 -0.471 0.000 1.042 572 T CA 1.628 63.325 62.100 -0.672 0.000 1.140 572 T CB -0.860 67.624 68.868 -0.640 0.000 0.864 572 T HN 0.576 nan 8.240 nan 0.000 0.455 573 Q N 0.908 120.479 119.800 -0.382 0.000 2.020 573 Q HA -0.199 4.132 4.340 -0.015 0.000 0.202 573 Q C 2.620 178.408 176.000 -0.354 0.000 0.982 573 Q CA 1.645 57.272 55.803 -0.294 0.000 0.838 573 Q CB -0.218 28.381 28.738 -0.232 0.000 0.899 573 Q HN 0.705 nan 8.270 nan 0.000 0.423 574 Q N 0.017 119.562 119.800 -0.425 0.000 2.030 574 Q HA -0.208 4.122 4.340 -0.015 0.000 0.204 574 Q C 2.194 177.748 176.000 -0.742 0.000 0.986 574 Q CA 1.641 57.097 55.803 -0.579 0.000 0.843 574 Q CB -0.233 28.191 28.738 -0.524 0.000 0.904 574 Q HN 0.335 nan 8.270 nan 0.000 0.420 575 L N 1.215 122.047 121.223 -0.652 0.000 2.046 575 L HA -0.205 4.125 4.340 -0.015 0.000 0.208 575 L C 1.515 178.206 176.870 -0.298 0.000 1.077 575 L CA 1.916 56.499 54.840 -0.428 0.000 0.747 575 L CB -0.496 41.239 42.059 -0.539 0.000 0.896 575 L HN 0.144 nan 8.230 nan 0.000 0.432 576 D N -0.091 120.134 120.400 -0.292 0.000 2.104 576 D HA -0.206 4.425 4.640 -0.015 0.000 0.194 576 D C 2.130 178.321 176.300 -0.182 0.000 0.994 576 D CA 1.551 55.435 54.000 -0.193 0.000 0.830 576 D CB -0.057 40.640 40.800 -0.172 0.000 0.959 576 D HN 0.432 nan 8.370 nan 0.000 0.452 577 K N 0.620 120.882 120.400 -0.231 0.000 2.148 577 K HA 0.018 4.329 4.320 -0.015 0.000 0.204 577 K C 2.101 178.579 176.600 -0.203 0.000 1.050 577 K CA 0.943 57.107 56.287 -0.204 0.000 0.942 577 K CB 0.006 32.369 32.500 -0.227 0.000 0.724 577 K HN 0.011 nan 8.250 nan 0.000 0.446 578 A N 1.700 124.356 122.820 -0.274 0.000 1.969 578 A HA -0.168 4.142 4.320 -0.015 0.000 0.218 578 A C 1.690 179.221 177.584 -0.088 0.000 1.169 578 A CA 1.265 53.175 52.037 -0.212 0.000 0.635 578 A CB -0.251 18.575 19.000 -0.291 0.000 0.810 578 A HN 0.290 nan 8.150 nan 0.000 0.445 579 E N 0.255 120.406 120.200 -0.081 0.000 2.347 579 E HA -0.040 4.301 4.350 -0.015 0.000 0.196 579 E C 0.236 176.812 176.600 -0.041 0.000 1.008 579 E CA 0.218 56.594 56.400 -0.041 0.000 0.852 579 E CB 0.019 29.696 29.700 -0.039 0.000 0.783 579 E HN 0.554 nan 8.360 nan 0.000 0.505 580 K N 1.669 122.033 120.400 -0.060 0.000 2.180 580 K HA 0.053 4.364 4.320 -0.015 0.000 0.251 580 K C 0.006 176.584 176.600 -0.037 0.000 1.014 580 K CA -0.431 55.827 56.287 -0.050 0.000 0.913 580 K CB 0.415 32.877 32.500 -0.063 0.000 1.008 580 K HN -0.072 nan 8.250 nan 0.000 0.490 581 D N 2.378 122.761 120.400 -0.028 0.000 2.400 581 D HA -0.034 4.597 4.640 -0.015 0.000 0.238 581 D C -1.387 174.898 176.300 -0.024 0.000 1.157 581 D CA -1.253 52.735 54.000 -0.020 0.000 0.889 581 D CB 0.465 41.255 40.800 -0.016 0.000 1.199 581 D HN 0.292 nan 8.370 nan 0.000 0.436 582 P HA -0.148 nan 4.420 nan 0.000 0.222 582 P C 0.838 178.125 177.300 -0.021 0.000 1.147 582 P CA 1.072 64.161 63.100 -0.019 0.000 0.790 582 P CB 0.312 32.007 31.700 -0.009 0.000 0.780 583 E N 1.238 121.427 120.200 -0.018 0.000 2.338 583 E HA -0.166 4.175 4.350 -0.015 0.000 0.197 583 E C 1.161 177.747 176.600 -0.024 0.000 1.007 583 E CA 0.878 57.267 56.400 -0.018 0.000 0.849 583 E CB -0.729 28.962 29.700 -0.014 0.000 0.774 583 E HN 0.584 nan 8.360 nan 0.000 0.506 584 E N -0.090 120.092 120.200 -0.030 0.000 2.569 584 E HA 0.347 4.688 4.350 -0.015 0.000 0.205 584 E C 0.632 177.203 176.600 -0.049 0.000 1.006 584 E CA 0.141 56.519 56.400 -0.037 0.000 0.985 584 E CB 0.433 30.110 29.700 -0.038 0.000 1.060 584 E HN 0.176 nan 8.360 nan 0.000 0.460 585 G N 0.633 109.404 108.800 -0.048 0.000 2.175 585 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.244 585 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.244 585 G C 0.573 175.428 174.900 -0.076 0.000 0.982 585 G CA -0.298 44.765 45.100 -0.062 0.000 0.641 585 G HN 0.616 nan 8.290 nan 0.000 0.527 586 G N -0.659 108.103 108.800 -0.064 0.000 2.651 586 G HA2 0.510 4.461 3.960 -0.015 0.000 0.260 586 G HA3 0.510 4.461 3.960 -0.015 0.000 0.260 586 G C 0.512 175.383 174.900 -0.048 0.000 1.216 586 G CA 0.093 45.153 45.100 -0.067 0.000 0.913 586 G HN 0.754 nan 8.290 nan 0.000 0.535 587 M N 0.044 119.623 119.600 -0.034 0.000 2.248 587 M HA 0.176 4.647 4.480 -0.015 0.000 0.345 587 M C 0.551 176.856 176.300 0.009 0.000 1.243 587 M CA 0.018 55.317 55.300 -0.001 0.000 1.090 587 M CB 0.407 33.031 32.600 0.039 0.000 1.683 587 M HN 0.418 nan 8.290 nan 0.000 0.450 588 R N 5.110 125.619 120.500 0.014 0.000 2.442 588 R HA 0.274 4.605 4.340 -0.015 0.000 0.291 588 R C -2.415 173.902 176.300 0.028 0.000 1.069 588 R CA -1.292 54.818 56.100 0.017 0.000 1.022 588 R CB -0.201 30.108 30.300 0.016 0.000 0.976 588 R HN 0.428 nan 8.270 nan 0.000 0.443 589 P HA -0.037 nan 4.420 nan 0.000 0.274 589 P C -0.838 176.486 177.300 0.039 0.000 1.237 589 P CA -0.319 62.802 63.100 0.036 0.000 0.793 589 P CB 0.504 32.222 31.700 0.031 0.000 0.977 590 N N 2.242 120.971 118.700 0.049 0.000 2.968 590 N HA 0.049 4.780 4.740 -0.015 0.000 0.271 590 N C -0.584 174.952 175.510 0.043 0.000 1.174 590 N CA -0.191 52.889 53.050 0.050 0.000 1.096 590 N CB -0.106 38.419 38.487 0.064 0.000 1.403 590 N HN 0.386 nan 8.380 nan 0.000 0.522 591 Q N 1.058 120.880 119.800 0.036 0.000 2.630 591 Q HA 0.373 4.704 4.340 -0.015 0.000 0.295 591 Q C -1.756 174.260 176.000 0.026 0.000 0.944 591 Q CA -1.121 54.700 55.803 0.031 0.000 0.766 591 Q CB 1.195 29.950 28.738 0.028 0.000 1.471 591 Q HN 0.221 nan 8.270 nan 0.000 0.416 592 M N 1.678 121.292 119.600 0.023 0.000 2.053 592 M HA 0.387 4.858 4.480 -0.015 0.000 0.297 592 M C -2.039 174.271 176.300 0.017 0.000 0.921 592 M CA -0.578 54.734 55.300 0.019 0.000 0.918 592 M CB 1.915 34.527 32.600 0.020 0.000 1.499 592 M HN 0.519 nan 8.290 nan 0.000 0.422 593 V N 6.760 126.683 119.914 0.015 0.000 2.439 593 V HA 0.284 4.395 4.120 -0.015 0.000 0.271 593 V C 0.046 176.147 176.094 0.011 0.000 1.040 593 V CA -0.185 62.122 62.300 0.013 0.000 1.002 593 V CB 0.010 31.839 31.823 0.011 0.000 1.000 593 V HN 0.772 nan 8.190 nan 0.000 0.477 594 L N 4.502 125.731 121.223 0.011 0.000 2.325 594 L HA 0.461 4.792 4.340 -0.015 0.000 0.278 594 L C 0.903 177.778 176.870 0.008 0.000 1.023 594 L CA -0.412 54.434 54.840 0.010 0.000 0.811 594 L CB 1.859 43.924 42.059 0.010 0.000 1.249 594 L HN 0.571 nan 8.230 nan 0.000 0.431 595 T N 0.000 114.558 114.554 0.007 0.000 3.816 595 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 595 T CA 0.000 62.104 62.100 0.006 0.000 1.349 595 T CB 0.000 68.871 68.868 0.006 0.000 0.612 595 T HN 0.000 nan 8.240 nan 0.000 0.658