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 2wwy_1_B DATA FIRST_RESID 64 DATA SEQUENCE SPAAWNKEDF PWSGKVKDIL QNVFKLEKFR PLQLETINVT MAGKEVFLVM DATA SEQUENCE PTGGGKSLCY QLPALCSDGF TLVICPLISL MEDQLMVLKQ LGISATMLNA DATA SEQUENCE SSSKEHVKWV HAEMVNKNSE LKLIYVTPEK IAKSKMFMSR LEKAYEARRF DATA SEQUENCE TRIAVDEVHC CSQWGHDFRP DYKALGILKR QFPNASLIGL TATATNHVLT DATA SEQUENCE DAQKILCIEK CFTFTASFNR PNLYYEVRQK PSNTEDFIED IVKLINGRYK DATA SEQUENCE GQSGIIYCFS QKDSEQVTVS LQNLGIHAGA YHANLEPEDK TTVHRKWSAN DATA SEQUENCE EIQVVVATVA FGMGIDKPDV RFVIHHSMSK SMENYYQESG RAGRDDMKAD DATA SEQUENCE CILYYGFGDI FRISSMVVME NVGQQKLYEM VSYCQNISKC RRVLMAQHFD DATA SEQUENCE EVWNSEACNK MCDNCCKDSA FERKNITEYC RDLIKILKQA EELNEKLTPL DATA SEQUENCE KLIDSWMGKG AAKLRVAGVV APTLPREDLE KIIAHFLIQQ YLKEDYSFTA DATA SEQUENCE YATISYLKIG PKANLLNNEA HAITMQVTKS 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 64 S HA 0.000 nan 4.470 nan 0.000 0.327 64 S C 0.000 174.667 174.600 0.112 0.000 1.055 64 S CA 0.000 58.278 58.200 0.130 0.000 1.107 64 S CB 0.000 63.247 63.200 0.078 0.000 0.593 65 P HA 0.007 nan 4.420 nan 0.000 0.216 65 P C 1.851 179.112 177.300 -0.065 0.000 1.150 65 P CA 1.985 64.871 63.100 -0.355 0.000 0.837 65 P CB -0.241 31.026 31.700 -0.722 0.000 0.786 66 A N 0.864 123.653 122.820 -0.052 0.000 1.894 66 A HA -0.305 3.996 4.320 -0.032 0.000 0.220 66 A C 2.407 179.988 177.584 -0.004 0.000 1.237 66 A CA 2.997 55.019 52.037 -0.025 0.000 0.660 66 A CB -1.773 17.215 19.000 -0.021 0.000 0.835 66 A HN 0.241 nan 8.150 nan 0.000 0.461 67 A N -2.491 120.319 122.820 -0.016 0.000 2.084 67 A HA -0.154 4.147 4.320 -0.032 0.000 0.221 67 A C 1.681 179.143 177.584 -0.203 0.000 1.161 67 A CA 1.452 53.408 52.037 -0.134 0.000 0.653 67 A CB -0.809 18.064 19.000 -0.213 0.000 0.802 67 A HN 0.792 nan 8.150 nan 0.000 0.457 68 W N -1.057 120.242 121.300 -0.001 0.000 3.316 68 W HA 0.283 4.924 4.660 -0.031 0.000 0.327 68 W C 0.654 177.222 176.519 0.082 0.000 1.232 68 W CA -0.350 57.036 57.345 0.068 0.000 1.805 68 W CB 0.062 29.524 29.460 0.004 0.000 1.090 68 W HN 0.179 nan 8.180 nan 0.000 0.654 69 N N 1.866 120.668 118.700 0.169 0.000 3.298 69 N HA 0.127 4.848 4.740 -0.032 0.000 0.292 69 N C -0.259 175.306 175.510 0.092 0.000 1.271 69 N CA 0.283 53.398 53.050 0.109 0.000 1.184 69 N CB -0.336 38.173 38.487 0.038 0.000 1.452 69 N HN 0.086 nan 8.380 nan 0.000 0.534 70 K N -0.205 120.283 120.400 0.146 0.000 1.995 70 K HA 0.463 4.764 4.320 -0.032 0.000 0.244 70 K C -0.463 176.184 176.600 0.078 0.000 1.045 70 K CA -0.720 55.593 56.287 0.043 0.000 0.905 70 K CB 1.193 33.627 32.500 -0.111 0.000 1.543 70 K HN -0.007 nan 8.250 nan 0.000 0.609 71 E N 1.234 121.405 120.200 -0.049 0.000 4.126 71 E HA 0.028 4.359 4.350 -0.032 0.000 0.198 71 E C -1.517 174.971 176.600 -0.187 0.000 1.093 71 E CA 0.109 56.500 56.400 -0.015 0.000 1.471 71 E CB 0.478 30.220 29.700 0.070 0.000 1.190 71 E HN 0.545 nan 8.360 nan 0.000 0.407 72 D N -0.223 119.881 120.400 -0.494 0.000 2.891 72 D HA 0.159 4.780 4.640 -0.032 0.000 0.312 72 D C -0.303 175.544 176.300 -0.755 0.000 1.354 72 D CA -0.368 53.319 54.000 -0.521 0.000 0.838 72 D CB -0.562 39.989 40.800 -0.416 0.000 1.117 72 D HN -0.045 nan 8.370 nan 0.000 0.473 73 F N -0.180 119.511 119.950 -0.432 0.000 2.507 73 F HA 0.418 4.926 4.527 -0.032 0.000 0.327 73 F C -1.235 174.096 175.800 -0.783 0.000 1.068 73 F CA -2.686 54.827 58.000 -0.811 0.000 0.965 73 F CB 1.324 39.354 39.000 -1.617 0.000 1.192 73 F HN -0.293 nan 8.300 nan 0.000 0.476 74 P HA -0.190 nan 4.420 nan 0.000 0.219 74 P C 0.876 178.162 177.300 -0.024 0.000 1.144 74 P CA 1.683 64.688 63.100 -0.158 0.000 0.806 74 P CB -0.151 31.545 31.700 -0.007 0.000 0.771 75 W N -2.061 119.340 121.300 0.169 0.000 2.640 75 W HA 0.244 4.886 4.660 -0.031 0.000 0.268 75 W C 1.836 178.443 176.519 0.147 0.000 1.263 75 W CA 0.410 57.836 57.345 0.135 0.000 1.344 75 W CB -1.868 27.660 29.460 0.115 0.000 1.093 75 W HN -0.287 nan 8.180 nan 0.000 0.603 76 S N 1.555 117.327 115.700 0.120 0.000 2.409 76 S HA -0.274 4.177 4.470 -0.032 0.000 0.237 76 S C 2.103 176.819 174.600 0.194 0.000 1.060 76 S CA 2.252 60.573 58.200 0.201 0.000 1.052 76 S CB -1.187 62.051 63.200 0.063 0.000 0.871 76 S HN 0.621 nan 8.310 nan 0.000 0.465 77 G N 1.055 109.937 108.800 0.137 0.000 2.434 77 G HA2 -0.210 3.731 3.960 -0.032 0.000 0.214 77 G HA3 -0.210 3.731 3.960 -0.032 0.000 0.214 77 G C 1.265 176.248 174.900 0.139 0.000 1.202 77 G CA 0.969 46.139 45.100 0.117 0.000 0.788 77 G HN 0.477 nan 8.290 nan 0.000 0.539 78 K N 0.003 120.498 120.400 0.159 0.000 2.147 78 K HA -0.033 4.268 4.320 -0.032 0.000 0.205 78 K C 2.596 179.303 176.600 0.178 0.000 1.049 78 K CA 0.955 57.332 56.287 0.151 0.000 0.936 78 K CB -0.179 32.412 32.500 0.151 0.000 0.722 78 K HN 0.212 nan 8.250 nan 0.000 0.446 79 V N 1.486 121.541 119.914 0.235 0.000 2.233 79 V HA -0.295 3.806 4.120 -0.032 0.000 0.247 79 V C 2.803 179.043 176.094 0.242 0.000 1.050 79 V CA 2.636 65.098 62.300 0.269 0.000 1.010 79 V CB -0.880 31.159 31.823 0.359 0.000 0.637 79 V HN 0.527 nan 8.190 nan 0.000 0.444 80 K N -0.101 120.428 120.400 0.216 0.000 2.103 80 K HA -0.316 3.985 4.320 -0.032 0.000 0.207 80 K C 1.780 178.443 176.600 0.105 0.000 1.048 80 K CA 2.264 58.640 56.287 0.149 0.000 0.930 80 K CB -1.176 31.399 32.500 0.126 0.000 0.716 80 K HN 0.667 nan 8.250 nan 0.000 0.444 81 D N 0.160 120.626 120.400 0.110 0.000 2.092 81 D HA -0.117 4.504 4.640 -0.032 0.000 0.193 81 D C 1.740 178.095 176.300 0.090 0.000 0.994 81 D CA 1.636 55.687 54.000 0.086 0.000 0.828 81 D CB -0.047 40.804 40.800 0.084 0.000 0.963 81 D HN 0.493 nan 8.370 nan 0.000 0.450 82 I N -0.202 120.445 120.570 0.128 0.000 2.439 82 I HA -0.149 4.002 4.170 -0.032 0.000 0.251 82 I C 2.218 178.466 176.117 0.219 0.000 1.139 82 I CA 0.190 61.578 61.300 0.145 0.000 1.438 82 I CB -0.179 37.935 38.000 0.190 0.000 1.085 82 I HN 0.172 nan 8.210 nan 0.000 0.427 83 L N 0.901 122.256 121.223 0.221 0.000 1.989 83 L HA -0.260 4.061 4.340 -0.032 0.000 0.211 83 L C 2.529 179.482 176.870 0.138 0.000 1.071 83 L CA 2.016 56.978 54.840 0.203 0.000 0.749 83 L CB -0.628 41.432 42.059 0.002 0.000 0.890 83 L HN 0.222 nan 8.230 nan 0.000 0.431 84 Q N -1.133 118.704 119.800 0.061 0.000 2.096 84 Q HA -0.112 4.209 4.340 -0.032 0.000 0.197 84 Q C 1.859 177.880 176.000 0.035 0.000 0.964 84 Q CA 1.424 57.246 55.803 0.031 0.000 0.838 84 Q CB -0.149 28.595 28.738 0.009 0.000 0.906 84 Q HN 0.530 nan 8.270 nan 0.000 0.444 85 N N -0.275 118.444 118.700 0.032 0.000 2.333 85 N HA -0.060 4.661 4.740 -0.032 0.000 0.178 85 N C 1.644 177.135 175.510 -0.032 0.000 1.018 85 N CA 0.863 53.916 53.050 0.005 0.000 0.882 85 N CB 0.254 38.745 38.487 0.007 0.000 0.984 85 N HN 0.038 nan 8.380 nan 0.000 0.434 86 V N -1.091 118.783 119.914 -0.068 0.000 2.788 86 V HA 0.158 4.259 4.120 -0.032 0.000 0.241 86 V C 1.061 176.964 176.094 -0.318 0.000 1.083 86 V CA 0.799 62.953 62.300 -0.244 0.000 1.103 86 V CB -0.266 31.304 31.823 -0.422 0.000 0.800 86 V HN 0.056 nan 8.190 nan 0.000 0.476 87 F N -0.336 119.620 119.950 0.010 0.000 2.721 87 F HA 0.338 4.846 4.527 -0.032 0.000 0.301 87 F C 0.736 176.531 175.800 -0.008 0.000 1.096 87 F CA -0.306 57.696 58.000 0.004 0.000 1.308 87 F CB 0.505 39.509 39.000 0.006 0.000 1.086 87 F HN -0.101 nan 8.300 nan 0.000 0.587 88 K N 1.402 121.879 120.400 0.127 0.000 3.239 88 K HA -0.144 4.157 4.320 -0.032 0.000 0.270 88 K C -1.027 175.604 176.600 0.052 0.000 1.049 88 K CA 0.430 56.756 56.287 0.064 0.000 0.769 88 K CB -2.134 30.393 32.500 0.044 0.000 1.305 88 K HN 0.347 nan 8.250 nan 0.000 0.469 89 L N -0.488 120.757 121.223 0.037 0.000 2.371 89 L HA 0.301 4.622 4.340 -0.032 0.000 0.262 89 L C 1.670 178.502 176.870 -0.063 0.000 1.006 89 L CA -0.767 54.062 54.840 -0.018 0.000 0.818 89 L CB 1.967 44.001 42.059 -0.043 0.000 1.354 89 L HN 0.108 nan 8.230 nan 0.000 0.415 90 E N 0.274 120.429 120.200 -0.076 0.000 2.057 90 E HA -0.025 4.306 4.350 -0.032 0.000 0.191 90 E C -0.163 176.350 176.600 -0.145 0.000 0.959 90 E CA 0.632 56.983 56.400 -0.082 0.000 0.828 90 E CB 0.535 30.207 29.700 -0.046 0.000 0.800 90 E HN 0.444 nan 8.360 nan 0.000 0.460 91 K N -0.660 119.644 120.400 -0.160 0.000 2.263 91 K HA 0.464 4.765 4.320 -0.032 0.000 0.249 91 K C -0.849 175.593 176.600 -0.264 0.000 1.076 91 K CA -0.803 55.360 56.287 -0.208 0.000 0.884 91 K CB -0.080 32.390 32.500 -0.050 0.000 1.394 91 K HN 0.035 nan 8.250 nan 0.000 0.476 92 F N 0.661 120.627 119.950 0.027 0.000 2.399 92 F HA 0.551 5.059 4.527 -0.032 0.000 0.334 92 F C 1.385 177.194 175.800 0.015 0.000 1.097 92 F CA -0.928 57.084 58.000 0.020 0.000 1.076 92 F CB 1.653 40.670 39.000 0.030 0.000 1.162 92 F HN 0.290 nan 8.300 nan 0.000 0.495 93 R N 1.935 122.570 120.500 0.226 0.000 2.649 93 R HA 0.295 4.616 4.340 -0.032 0.000 0.270 93 R C -2.357 174.014 176.300 0.118 0.000 1.105 93 R CA -1.541 54.638 56.100 0.132 0.000 1.193 93 R CB 0.066 30.421 30.300 0.092 0.000 1.120 93 R HN 0.268 nan 8.270 nan 0.000 0.561 94 P HA -0.047 nan 4.420 nan 0.000 0.267 94 P C 0.310 177.624 177.300 0.023 0.000 1.200 94 P CA 0.463 63.587 63.100 0.041 0.000 0.772 94 P CB 0.388 32.108 31.700 0.033 0.000 0.855 95 L N -0.671 120.538 121.223 -0.022 0.000 5.121 95 L HA -0.419 3.902 4.340 -0.032 0.000 0.402 95 L C 2.170 179.012 176.870 -0.046 0.000 0.826 95 L CA 1.437 56.247 54.840 -0.050 0.000 2.021 95 L CB -1.321 40.738 42.059 0.000 0.000 1.272 95 L HN 0.496 nan 8.230 nan 0.000 0.617 96 Q N -0.422 119.358 119.800 -0.032 0.000 2.062 96 Q HA -0.278 4.043 4.340 -0.032 0.000 0.209 96 Q C 2.048 177.877 176.000 -0.286 0.000 0.996 96 Q CA 2.341 58.096 55.803 -0.080 0.000 0.859 96 Q CB -0.152 28.614 28.738 0.048 0.000 0.920 96 Q HN 0.609 nan 8.270 nan 0.000 0.415 97 L N 0.967 121.900 121.223 -0.483 0.000 2.056 97 L HA -0.152 4.169 4.340 -0.032 0.000 0.207 97 L C 1.731 178.476 176.870 -0.208 0.000 1.078 97 L CA 1.822 56.295 54.840 -0.611 0.000 0.749 97 L CB -0.180 41.535 42.059 -0.573 0.000 0.901 97 L HN 0.056 nan 8.230 nan 0.000 0.433 98 E N -0.864 119.260 120.200 -0.127 0.000 2.153 98 E HA -0.164 4.167 4.350 -0.032 0.000 0.194 98 E C 2.006 178.614 176.600 0.013 0.000 0.988 98 E CA 1.735 58.105 56.400 -0.050 0.000 0.811 98 E CB -0.406 29.150 29.700 -0.240 0.000 0.746 98 E HN 0.484 nan 8.360 nan 0.000 0.466 99 T N 0.625 115.199 114.554 0.033 0.000 2.732 99 T HA -0.035 4.296 4.350 -0.032 0.000 0.261 99 T C 1.874 176.552 174.700 -0.037 0.000 1.040 99 T CA 0.836 62.986 62.100 0.084 0.000 1.145 99 T CB -0.205 68.725 68.868 0.102 0.000 0.866 99 T HN 0.094 nan 8.240 nan 0.000 0.427 100 I N 1.767 122.293 120.570 -0.073 0.000 2.264 100 I HA -0.233 3.918 4.170 -0.032 0.000 0.248 100 I C 2.447 178.486 176.117 -0.129 0.000 1.111 100 I CA 0.987 62.230 61.300 -0.095 0.000 1.382 100 I CB -0.487 37.459 38.000 -0.091 0.000 1.060 100 I HN 0.228 nan 8.210 nan 0.000 0.418 101 N N 0.788 119.461 118.700 -0.045 0.000 2.058 101 N HA -0.140 4.581 4.740 -0.032 0.000 0.191 101 N C 1.977 177.380 175.510 -0.179 0.000 1.037 101 N CA 1.206 54.263 53.050 0.011 0.000 0.848 101 N CB -0.527 38.108 38.487 0.247 0.000 1.021 101 N HN 0.150 nan 8.380 nan 0.000 0.422 102 V N 1.173 120.921 119.914 -0.276 0.000 2.392 102 V HA -0.214 3.888 4.120 -0.032 0.000 0.249 102 V C 2.210 178.139 176.094 -0.274 0.000 1.059 102 V CA 1.730 63.771 62.300 -0.431 0.000 1.051 102 V CB -0.765 30.751 31.823 -0.511 0.000 0.658 102 V HN 0.373 nan 8.190 nan 0.000 0.455 103 T N -0.569 113.843 114.554 -0.237 0.000 2.857 103 T HA -0.097 4.234 4.350 -0.032 0.000 0.266 103 T C 1.814 176.327 174.700 -0.313 0.000 1.048 103 T CA 1.171 63.142 62.100 -0.215 0.000 1.139 103 T CB -0.216 68.567 68.868 -0.142 0.000 0.874 103 T HN 0.201 nan 8.240 nan 0.000 0.455 104 M N 0.954 120.254 119.600 -0.500 0.000 2.476 104 M HA 0.193 4.654 4.480 -0.032 0.000 0.262 104 M C 2.308 178.070 176.300 -0.898 0.000 1.079 104 M CA 0.473 55.269 55.300 -0.840 0.000 1.104 104 M CB -1.064 30.646 32.600 -1.483 0.000 1.409 104 M HN 0.215 nan 8.290 nan 0.000 0.467 105 A N -0.395 122.093 122.820 -0.552 0.000 2.251 105 A HA 0.430 4.731 4.320 -0.032 0.000 0.209 105 A C 1.560 179.087 177.584 -0.095 0.000 1.187 105 A CA 0.721 52.655 52.037 -0.172 0.000 0.823 105 A CB -0.709 18.352 19.000 0.102 0.000 0.846 105 A HN 0.608 nan 8.150 nan 0.000 0.486 106 G N -0.671 108.026 108.800 -0.172 0.000 2.160 106 G HA2 -0.212 3.729 3.960 -0.032 0.000 0.244 106 G HA3 -0.212 3.729 3.960 -0.032 0.000 0.244 106 G C 0.193 175.025 174.900 -0.114 0.000 1.022 106 G CA 0.603 45.628 45.100 -0.126 0.000 0.741 106 G HN 0.665 nan 8.290 nan 0.000 0.508 107 K N -1.056 119.262 120.400 -0.137 0.000 2.393 107 K HA 0.781 5.082 4.320 -0.032 0.000 0.241 107 K C 0.012 176.497 176.600 -0.192 0.000 1.055 107 K CA -0.833 55.350 56.287 -0.172 0.000 0.951 107 K CB 1.320 33.700 32.500 -0.200 0.000 1.285 107 K HN 0.300 nan 8.250 nan 0.000 0.500 108 E N 0.025 120.068 120.200 -0.262 0.000 2.179 108 E HA 0.576 4.907 4.350 -0.032 0.000 0.275 108 E C -1.435 174.982 176.600 -0.305 0.000 0.945 108 E CA -0.453 55.793 56.400 -0.256 0.000 0.792 108 E CB 1.812 31.344 29.700 -0.280 0.000 1.125 108 E HN 0.352 nan 8.360 nan 0.000 0.397 109 V N 4.463 124.240 119.914 -0.228 0.000 2.969 109 V HA 0.532 4.633 4.120 -0.032 0.000 0.304 109 V C -1.844 174.249 176.094 -0.002 0.000 1.192 109 V CA -0.689 61.480 62.300 -0.220 0.000 0.962 109 V CB 1.214 32.902 31.823 -0.225 0.000 1.045 109 V HN 0.492 nan 8.190 nan 0.000 0.428 110 F N 5.997 125.868 119.950 -0.133 0.000 2.443 110 F HA 0.740 5.248 4.527 -0.030 0.000 0.335 110 F C -0.171 175.599 175.800 -0.051 0.000 1.104 110 F CA -1.422 56.541 58.000 -0.063 0.000 1.013 110 F CB 1.779 40.762 39.000 -0.028 0.000 1.136 110 F HN 0.383 nan 8.300 nan 0.000 0.470 111 L N 4.628 125.967 121.223 0.194 0.000 2.342 111 L HA 0.621 4.943 4.340 -0.032 0.000 0.276 111 L C -1.218 175.733 176.870 0.134 0.000 0.997 111 L CA -0.668 54.269 54.840 0.161 0.000 0.838 111 L CB 1.295 43.445 42.059 0.152 0.000 1.224 111 L HN 0.265 nan 8.230 nan 0.000 0.416 112 V N 6.687 126.688 119.914 0.146 0.000 2.328 112 V HA 0.647 4.748 4.120 -0.032 0.000 0.278 112 V C 0.030 176.203 176.094 0.132 0.000 1.021 112 V CA -0.310 62.062 62.300 0.120 0.000 0.838 112 V CB 1.103 32.995 31.823 0.115 0.000 0.999 112 V HN 0.896 nan 8.190 nan 0.000 0.447 113 M N 7.038 126.712 119.600 0.122 0.000 2.365 113 M HA 0.535 4.996 4.480 -0.032 0.000 0.288 113 M C -3.053 173.325 176.300 0.129 0.000 1.152 113 M CA -1.462 53.915 55.300 0.129 0.000 0.948 113 M CB 3.044 35.714 32.600 0.116 0.000 1.729 113 M HN 0.334 nan 8.290 nan 0.000 0.487 114 P HA 0.110 nan 4.420 nan 0.000 0.267 114 P C -0.901 176.467 177.300 0.114 0.000 1.200 114 P CA 0.169 63.371 63.100 0.171 0.000 0.772 114 P CB 0.347 32.184 31.700 0.227 0.000 0.855 115 T N 1.869 116.477 114.554 0.090 0.000 2.871 115 T HA 0.329 4.660 4.350 -0.032 0.000 0.296 115 T C 1.373 176.100 174.700 0.046 0.000 0.998 115 T CA 1.090 63.225 62.100 0.059 0.000 1.162 115 T CB -0.367 68.522 68.868 0.036 0.000 0.947 115 T HN 0.836 nan 8.240 nan 0.000 0.536 116 G N 2.309 111.135 108.800 0.044 0.000 2.176 116 G HA2 -0.193 3.748 3.960 -0.032 0.000 0.232 116 G HA3 -0.193 3.748 3.960 -0.032 0.000 0.232 116 G C 1.025 175.950 174.900 0.042 0.000 0.986 116 G CA 0.149 45.270 45.100 0.035 0.000 0.643 116 G HN 1.086 nan 8.290 nan 0.000 0.522 117 G N -0.218 108.615 108.800 0.055 0.000 2.551 117 G HA2 0.495 4.436 3.960 -0.032 0.000 0.216 117 G HA3 0.495 4.436 3.960 -0.032 0.000 0.216 117 G C 1.427 176.358 174.900 0.051 0.000 1.137 117 G CA 1.739 46.876 45.100 0.061 0.000 0.798 117 G HN 2.002 nan 8.290 nan 0.000 0.536 118 G N -0.364 108.459 108.800 0.039 0.000 2.157 118 G HA2 -0.156 3.786 3.960 -0.032 0.000 0.118 118 G HA3 -0.156 3.786 3.960 -0.032 0.000 0.118 118 G C 0.836 175.742 174.900 0.009 0.000 1.032 118 G CA 0.429 45.541 45.100 0.020 0.000 0.697 118 G HN 0.376 nan 8.290 nan 0.000 0.495 119 K N 0.764 121.180 120.400 0.026 0.000 2.001 119 K HA -0.070 4.231 4.320 -0.032 0.000 0.208 119 K C 2.943 179.528 176.600 -0.024 0.000 1.048 119 K CA 1.802 58.114 56.287 0.042 0.000 0.932 119 K CB -0.253 32.303 32.500 0.093 0.000 0.715 119 K HN 0.550 nan 8.250 nan 0.000 0.437 120 S N 1.744 117.396 115.700 -0.080 0.000 2.383 120 S HA -0.192 4.259 4.470 -0.032 0.000 0.229 120 S C 2.026 176.269 174.600 -0.596 0.000 1.030 120 S CA 1.150 59.132 58.200 -0.365 0.000 1.002 120 S CB -0.568 62.511 63.200 -0.202 0.000 0.829 120 S HN 0.250 nan 8.310 nan 0.000 0.467 121 L N 1.382 122.410 121.223 -0.326 0.000 2.189 121 L HA -0.072 4.249 4.340 -0.032 0.000 0.214 121 L C 2.327 179.043 176.870 -0.257 0.000 1.097 121 L CA 1.408 56.048 54.840 -0.334 0.000 0.764 121 L CB -0.797 41.109 42.059 -0.254 0.000 0.900 121 L HN 0.497 nan 8.230 nan 0.000 0.436 122 C N -0.993 118.203 119.300 -0.173 0.000 2.432 122 C HA -0.099 4.342 4.460 -0.032 0.000 0.282 122 C C 2.342 177.340 174.990 0.013 0.000 1.388 122 C CA 0.769 59.756 59.018 -0.051 0.000 1.777 122 C CB -1.375 26.379 27.740 0.023 0.000 1.882 122 C HN 0.814 nan 8.230 nan 0.000 0.520 123 Y N -0.514 119.794 120.300 0.015 0.000 2.522 123 Y HA 0.219 4.750 4.550 -0.032 0.000 0.277 123 Y C 2.197 178.125 175.900 0.046 0.000 1.104 123 Y CA 0.296 58.409 58.100 0.021 0.000 1.260 123 Y CB -1.203 37.270 38.460 0.022 0.000 1.151 123 Y HN 0.114 nan 8.280 nan 0.000 0.539 124 Q N 0.943 120.590 119.800 -0.255 0.000 2.181 124 Q HA -0.140 4.181 4.340 -0.032 0.000 0.205 124 Q C 2.182 178.266 176.000 0.140 0.000 0.980 124 Q CA 2.119 57.910 55.803 -0.021 0.000 0.862 124 Q CB -0.114 28.540 28.738 -0.140 0.000 0.905 124 Q HN 0.669 nan 8.270 nan 0.000 0.429 125 L N 0.242 121.490 121.223 0.042 0.000 2.049 125 L HA -0.039 4.282 4.340 -0.032 0.000 0.203 125 L C -0.994 175.976 176.870 0.165 0.000 1.074 125 L CA 1.012 55.948 54.840 0.160 0.000 0.749 125 L CB -0.611 41.477 42.059 0.049 0.000 0.907 125 L HN 0.082 nan 8.230 nan 0.000 0.439 126 P HA -0.107 nan 4.420 nan 0.000 0.222 126 P C 1.178 178.521 177.300 0.072 0.000 1.147 126 P CA 1.401 64.532 63.100 0.053 0.000 0.790 126 P CB -0.178 31.518 31.700 -0.007 0.000 0.780 127 A N -1.288 121.603 122.820 0.118 0.000 2.186 127 A HA -0.121 4.181 4.320 -0.032 0.000 0.219 127 A C 1.722 179.378 177.584 0.120 0.000 1.159 127 A CA 1.288 53.402 52.037 0.128 0.000 0.680 127 A CB -1.151 17.958 19.000 0.181 0.000 0.787 127 A HN 0.143 nan 8.150 nan 0.000 0.467 128 L N -2.405 118.896 121.223 0.129 0.000 2.731 128 L HA 0.184 4.505 4.340 -0.032 0.000 0.240 128 L C 1.640 178.565 176.870 0.092 0.000 1.120 128 L CA 0.716 55.625 54.840 0.115 0.000 0.913 128 L CB 0.147 42.291 42.059 0.141 0.000 1.213 128 L HN 0.436 nan 8.230 nan 0.000 0.515 129 C N -2.071 117.279 119.300 0.083 0.000 2.551 129 C HA 0.228 4.669 4.460 -0.032 0.000 0.277 129 C C 1.849 176.867 174.990 0.047 0.000 1.349 129 C CA -0.165 58.897 59.018 0.074 0.000 1.750 129 C CB -0.173 27.611 27.740 0.073 0.000 2.058 129 C HN 0.382 nan 8.230 nan 0.000 0.518 130 S N 0.449 116.164 115.700 0.024 0.000 2.397 130 S HA 0.286 4.737 4.470 -0.032 0.000 0.261 130 S C -0.784 173.820 174.600 0.007 0.000 1.187 130 S CA 0.009 58.209 58.200 0.001 0.000 1.023 130 S CB 0.096 63.276 63.200 -0.033 0.000 1.103 130 S HN 0.381 nan 8.310 nan 0.000 0.474 131 D N 0.151 120.542 120.400 -0.015 0.000 2.757 131 D HA 0.596 5.217 4.640 -0.032 0.000 0.249 131 D C 0.295 176.577 176.300 -0.029 0.000 1.168 131 D CA 0.408 54.402 54.000 -0.010 0.000 0.870 131 D CB 1.288 42.078 40.800 -0.017 0.000 1.411 131 D HN 0.783 nan 8.370 nan 0.000 0.525 132 G N 1.015 109.819 108.800 0.007 0.000 2.660 132 G HA2 -0.091 3.850 3.960 -0.032 0.000 0.247 132 G HA3 -0.091 3.850 3.960 -0.032 0.000 0.247 132 G C -0.349 174.577 174.900 0.044 0.000 1.328 132 G CA -0.514 44.592 45.100 0.010 0.000 0.884 132 G HN 0.473 nan 8.290 nan 0.000 0.531 133 F N -0.976 118.999 119.950 0.042 0.000 2.380 133 F HA 0.859 5.368 4.527 -0.031 0.000 0.321 133 F C 0.454 176.301 175.800 0.079 0.000 1.103 133 F CA -0.335 57.690 58.000 0.041 0.000 1.067 133 F CB 1.398 40.395 39.000 -0.005 0.000 1.265 133 F HN 0.543 nan 8.300 nan 0.000 0.517 134 T N 2.959 117.727 114.554 0.358 0.000 2.829 134 T HA 0.494 4.825 4.350 -0.032 0.000 0.280 134 T C -1.201 173.649 174.700 0.252 0.000 0.999 134 T CA -0.493 61.752 62.100 0.241 0.000 0.983 134 T CB 1.567 70.521 68.868 0.144 0.000 0.968 134 T HN 0.714 nan 8.240 nan 0.000 0.446 135 L N 4.568 125.897 121.223 0.177 0.000 2.289 135 L HA 0.728 5.049 4.340 -0.032 0.000 0.285 135 L C -1.101 175.687 176.870 -0.137 0.000 1.049 135 L CA -0.313 54.542 54.840 0.026 0.000 0.804 135 L CB 0.947 43.014 42.059 0.013 0.000 1.195 135 L HN 0.420 nan 8.230 nan 0.000 0.428 136 V N 6.372 126.114 119.914 -0.286 0.000 2.487 136 V HA 0.459 4.560 4.120 -0.032 0.000 0.298 136 V C -0.284 175.660 176.094 -0.250 0.000 1.028 136 V CA -0.500 61.550 62.300 -0.416 0.000 0.860 136 V CB 1.529 32.834 31.823 -0.863 0.000 0.991 136 V HN 0.562 nan 8.190 nan 0.000 0.427 137 I N 4.307 124.770 120.570 -0.178 0.000 2.336 137 I HA 0.542 4.693 4.170 -0.032 0.000 0.292 137 I C -0.182 175.909 176.117 -0.043 0.000 0.991 137 I CA 0.190 61.420 61.300 -0.115 0.000 1.227 137 I CB 1.427 39.328 38.000 -0.166 0.000 1.366 137 I HN 0.723 nan 8.210 nan 0.000 0.466 138 C N 8.714 128.027 119.300 0.021 0.000 2.608 138 C HA 0.561 5.002 4.460 -0.032 0.000 0.325 138 C C -1.677 173.358 174.990 0.076 0.000 1.147 138 C CA -1.238 57.834 59.018 0.090 0.000 1.359 138 C CB 1.795 29.639 27.740 0.174 0.000 1.912 138 C HN 0.689 nan 8.230 nan 0.000 0.466 139 P HA 0.147 nan 4.420 nan 0.000 0.231 139 P C -0.410 176.912 177.300 0.037 0.000 1.168 139 P CA 0.923 64.074 63.100 0.084 0.000 0.779 139 P CB 0.167 31.905 31.700 0.063 0.000 0.844 140 L N -1.534 119.708 121.223 0.032 0.000 2.422 140 L HA 0.257 4.578 4.340 -0.032 0.000 0.264 140 L C 1.505 178.381 176.870 0.010 0.000 0.984 140 L CA -0.853 53.995 54.840 0.014 0.000 0.819 140 L CB 2.430 44.495 42.059 0.009 0.000 1.330 140 L HN -0.368 nan 8.230 nan 0.000 0.410 141 I N -0.782 119.788 120.570 -0.000 0.000 2.179 141 I HA -0.213 3.938 4.170 -0.032 0.000 0.242 141 I C 2.418 178.526 176.117 -0.016 0.000 1.088 141 I CA 1.700 62.995 61.300 -0.008 0.000 1.357 141 I CB -1.341 36.653 38.000 -0.010 0.000 1.051 141 I HN 0.938 nan 8.210 nan 0.000 0.409 142 S N 1.500 117.194 115.700 -0.011 0.000 2.365 142 S HA -0.235 4.216 4.470 -0.032 0.000 0.225 142 S C 2.041 176.630 174.600 -0.019 0.000 1.039 142 S CA 1.622 59.815 58.200 -0.012 0.000 1.033 142 S CB -1.099 62.096 63.200 -0.007 0.000 0.887 142 S HN 0.591 nan 8.310 nan 0.000 0.447 143 L N 0.418 121.634 121.223 -0.011 0.000 2.127 143 L HA -0.086 4.235 4.340 -0.032 0.000 0.211 143 L C 2.835 179.681 176.870 -0.039 0.000 1.089 143 L CA 1.396 56.233 54.840 -0.005 0.000 0.757 143 L CB -0.616 41.458 42.059 0.025 0.000 0.899 143 L HN 0.370 nan 8.230 nan 0.000 0.434 144 M N -1.036 118.520 119.600 -0.073 0.000 2.193 144 M HA -0.141 4.320 4.480 -0.032 0.000 0.265 144 M C 2.095 178.252 176.300 -0.237 0.000 1.071 144 M CA 1.485 56.657 55.300 -0.213 0.000 1.140 144 M CB -0.373 32.135 32.600 -0.154 0.000 1.369 144 M HN 0.202 nan 8.290 nan 0.000 0.423 145 E N 0.770 120.896 120.200 -0.122 0.000 2.110 145 E HA -0.201 4.130 4.350 -0.032 0.000 0.193 145 E C 1.496 178.052 176.600 -0.073 0.000 0.988 145 E CA 1.130 57.478 56.400 -0.088 0.000 0.804 145 E CB -0.261 29.412 29.700 -0.045 0.000 0.745 145 E HN 0.471 nan 8.360 nan 0.000 0.458 146 D N 1.014 121.381 120.400 -0.055 0.000 2.133 146 D HA -0.179 4.442 4.640 -0.032 0.000 0.195 146 D C 2.062 178.342 176.300 -0.034 0.000 0.997 146 D CA 1.173 55.158 54.000 -0.025 0.000 0.840 146 D CB -0.185 40.611 40.800 -0.007 0.000 0.947 146 D HN 0.270 nan 8.370 nan 0.000 0.452 147 Q N -0.097 119.656 119.800 -0.078 0.000 2.096 147 Q HA 0.030 4.351 4.340 -0.032 0.000 0.197 147 Q C 2.726 178.694 176.000 -0.053 0.000 0.964 147 Q CA 0.292 56.061 55.803 -0.056 0.000 0.838 147 Q CB -0.096 28.597 28.738 -0.076 0.000 0.906 147 Q HN 0.338 nan 8.270 nan 0.000 0.444 148 L N 0.499 121.644 121.223 -0.129 0.000 2.081 148 L HA -0.220 4.101 4.340 -0.032 0.000 0.212 148 L C 2.636 179.501 176.870 -0.007 0.000 1.080 148 L CA 1.213 56.019 54.840 -0.056 0.000 0.754 148 L CB -0.450 41.562 42.059 -0.078 0.000 0.893 148 L HN 0.260 nan 8.230 nan 0.000 0.433 149 M N -0.640 118.950 119.600 -0.016 0.000 2.086 149 M HA -0.198 4.263 4.480 -0.032 0.000 0.261 149 M C 2.243 178.552 176.300 0.016 0.000 1.067 149 M CA 1.632 56.931 55.300 -0.001 0.000 1.116 149 M CB 0.012 32.609 32.600 -0.004 0.000 1.348 149 M HN 0.032 nan 8.290 nan 0.000 0.407 150 V N 0.939 120.868 119.914 0.025 0.000 2.287 150 V HA -0.311 3.790 4.120 -0.032 0.000 0.248 150 V C 2.313 178.445 176.094 0.064 0.000 1.053 150 V CA 1.904 64.232 62.300 0.046 0.000 1.027 150 V CB -0.744 31.114 31.823 0.058 0.000 0.646 150 V HN 0.527 nan 8.190 nan 0.000 0.447 151 L N -0.274 120.996 121.223 0.079 0.000 2.083 151 L HA -0.233 4.088 4.340 -0.032 0.000 0.209 151 L C 2.577 179.483 176.870 0.061 0.000 1.083 151 L CA 1.974 56.872 54.840 0.096 0.000 0.752 151 L CB -0.640 41.497 42.059 0.131 0.000 0.899 151 L HN 0.326 nan 8.230 nan 0.000 0.433 152 K N 0.199 120.627 120.400 0.047 0.000 2.032 152 K HA -0.263 4.038 4.320 -0.032 0.000 0.209 152 K C 2.318 178.930 176.600 0.019 0.000 1.048 152 K CA 1.962 58.268 56.287 0.031 0.000 0.927 152 K CB -0.125 32.388 32.500 0.021 0.000 0.712 152 K HN 0.337 nan 8.250 nan 0.000 0.441 153 Q N 0.626 120.437 119.800 0.019 0.000 2.439 153 Q HA -0.035 4.286 4.340 -0.032 0.000 0.211 153 Q C 1.896 177.900 176.000 0.007 0.000 0.978 153 Q CA 1.416 57.226 55.803 0.011 0.000 0.897 153 Q CB -0.529 28.217 28.738 0.013 0.000 0.956 153 Q HN 0.455 nan 8.270 nan 0.000 0.483 154 L N -2.057 119.171 121.223 0.007 0.000 2.416 154 L HA 0.340 4.662 4.340 -0.032 0.000 0.216 154 L C 1.675 178.520 176.870 -0.042 0.000 1.098 154 L CA 0.697 55.524 54.840 -0.022 0.000 0.840 154 L CB 0.644 42.684 42.059 -0.031 0.000 0.981 154 L HN 0.593 nan 8.230 nan 0.000 0.462 155 G N 0.533 109.323 108.800 -0.018 0.000 2.138 155 G HA2 -0.202 3.739 3.960 -0.032 0.000 0.193 155 G HA3 -0.202 3.739 3.960 -0.032 0.000 0.193 155 G C 0.030 174.927 174.900 -0.005 0.000 0.998 155 G CA -0.510 44.582 45.100 -0.014 0.000 0.668 155 G HN 0.171 nan 8.290 nan 0.000 0.516 156 I N 2.485 123.059 120.570 0.007 0.000 2.354 156 I HA 0.400 4.551 4.170 -0.032 0.000 0.292 156 I C 0.835 176.995 176.117 0.072 0.000 0.989 156 I CA -0.649 60.670 61.300 0.031 0.000 1.188 156 I CB 1.782 39.800 38.000 0.030 0.000 1.342 156 I HN 0.291 nan 8.210 nan 0.000 0.457 157 S N 5.489 121.241 115.700 0.087 0.000 2.545 157 S HA 0.844 5.295 4.470 -0.032 0.000 0.275 157 S C -0.217 174.468 174.600 0.142 0.000 1.299 157 S CA -0.568 57.702 58.200 0.116 0.000 1.048 157 S CB 1.851 65.126 63.200 0.125 0.000 0.938 157 S HN 0.817 nan 8.310 nan 0.000 0.496 158 A N 1.411 124.327 122.820 0.161 0.000 2.511 158 A HA 0.905 5.206 4.320 -0.032 0.000 0.293 158 A C -0.314 177.388 177.584 0.197 0.000 1.098 158 A CA -0.508 51.639 52.037 0.182 0.000 0.643 158 A CB 1.223 20.359 19.000 0.227 0.000 1.302 158 A HN 1.117 nan 8.150 nan 0.000 0.446 159 T N -1.262 113.418 114.554 0.210 0.000 2.658 159 T HA 0.706 5.037 4.350 -0.032 0.000 0.306 159 T C -1.557 173.273 174.700 0.215 0.000 1.544 159 T CA 0.317 62.549 62.100 0.220 0.000 0.991 159 T CB 1.064 70.114 68.868 0.303 0.000 1.774 159 T HN 2.035 nan 8.240 nan 0.000 0.479 160 M N 0.773 120.496 119.600 0.205 0.000 2.721 160 M HA 0.832 5.293 4.480 -0.032 0.000 0.271 160 M C -2.228 174.147 176.300 0.125 0.000 1.259 160 M CA -0.876 54.518 55.300 0.158 0.000 0.835 160 M CB 1.934 34.608 32.600 0.123 0.000 1.689 160 M HN 0.472 nan 8.290 nan 0.000 0.470 161 L N 1.304 122.539 121.223 0.020 0.000 2.388 161 L HA 0.721 5.042 4.340 -0.032 0.000 0.264 161 L C -1.008 175.819 176.870 -0.071 0.000 0.998 161 L CA -0.456 54.354 54.840 -0.050 0.000 0.817 161 L CB 2.343 44.286 42.059 -0.194 0.000 1.338 161 L HN 0.914 nan 8.230 nan 0.000 0.414 162 N N -0.060 118.608 118.700 -0.053 0.000 2.902 162 N HA 0.519 5.240 4.740 -0.032 0.000 0.268 162 N C 0.144 175.625 175.510 -0.048 0.000 1.450 162 N CA 0.121 53.147 53.050 -0.042 0.000 0.819 162 N CB 2.017 40.501 38.487 -0.005 0.000 1.540 162 N HN 0.561 nan 8.380 nan 0.000 0.545 163 A N -0.201 122.597 122.820 -0.036 0.000 1.968 163 A HA 0.208 4.509 4.320 -0.032 0.000 0.217 163 A C 1.060 178.635 177.584 -0.015 0.000 1.169 163 A CA 1.814 53.834 52.037 -0.028 0.000 0.638 163 A CB -0.782 18.203 19.000 -0.024 0.000 0.812 163 A HN 0.703 nan 8.150 nan 0.000 0.446 164 S N 0.375 116.069 115.700 -0.009 0.000 2.217 164 S HA 0.629 5.080 4.470 -0.032 0.000 0.168 164 S C 0.026 174.631 174.600 0.008 0.000 1.526 164 S CA -0.412 57.786 58.200 -0.003 0.000 1.150 164 S CB 0.103 63.299 63.200 -0.007 0.000 1.158 164 S HN 0.157 nan 8.310 nan 0.000 0.473 165 S N 1.144 116.857 115.700 0.022 0.000 2.607 165 S HA 0.770 5.221 4.470 -0.032 0.000 0.303 165 S C 0.413 175.046 174.600 0.054 0.000 1.086 165 S CA -0.670 57.568 58.200 0.063 0.000 0.995 165 S CB 1.557 64.827 63.200 0.117 0.000 1.084 165 S HN 0.840 nan 8.310 nan 0.000 0.507 166 S N 0.739 116.484 115.700 0.075 0.000 2.601 166 S HA 0.507 4.959 4.470 -0.032 0.000 0.271 166 S C 1.218 175.860 174.600 0.070 0.000 1.305 166 S CA -0.173 58.061 58.200 0.056 0.000 1.022 166 S CB 0.956 64.180 63.200 0.040 0.000 0.940 166 S HN 0.848 nan 8.310 nan 0.000 0.525 167 K N 1.011 121.436 120.400 0.042 0.000 2.280 167 K HA 0.022 4.323 4.320 -0.032 0.000 0.202 167 K C 2.318 178.946 176.600 0.047 0.000 1.047 167 K CA 1.999 58.305 56.287 0.033 0.000 0.942 167 K CB -2.039 30.477 32.500 0.027 0.000 0.739 167 K HN 0.997 nan 8.250 nan 0.000 0.457 168 E N 0.109 120.348 120.200 0.066 0.000 2.106 168 E HA -0.184 4.148 4.350 -0.032 0.000 0.192 168 E C 2.029 178.717 176.600 0.147 0.000 0.984 168 E CA 1.540 57.990 56.400 0.083 0.000 0.806 168 E CB -0.735 28.999 29.700 0.057 0.000 0.750 168 E HN 0.923 nan 8.360 nan 0.000 0.458 169 H N 0.092 119.189 119.070 0.046 0.000 2.317 169 H HA 0.024 4.562 4.556 -0.031 0.000 0.304 169 H C 2.206 177.587 175.328 0.088 0.000 1.067 169 H CA 1.757 57.864 56.048 0.098 0.000 1.352 169 H CB -0.382 29.413 29.762 0.054 0.000 1.398 169 H HN 0.149 nan 8.280 nan 0.000 0.510 170 V N 1.024 120.873 119.914 -0.108 0.000 2.313 170 V HA -0.347 3.754 4.120 -0.032 0.000 0.253 170 V C 2.760 178.652 176.094 -0.337 0.000 1.070 170 V CA 2.905 65.030 62.300 -0.293 0.000 1.057 170 V CB -1.500 30.201 31.823 -0.202 0.000 0.653 170 V HN 0.765 nan 8.190 nan 0.000 0.450 171 K N -0.830 119.508 120.400 -0.103 0.000 2.001 171 K HA -0.276 4.025 4.320 -0.032 0.000 0.208 171 K C 1.799 178.418 176.600 0.031 0.000 1.048 171 K CA 1.753 58.032 56.287 -0.013 0.000 0.932 171 K CB -1.464 31.075 32.500 0.065 0.000 0.715 171 K HN 0.691 nan 8.250 nan 0.000 0.437 172 W N 1.330 122.577 121.300 -0.088 0.000 2.342 172 W HA -0.208 4.433 4.660 -0.032 0.000 0.297 172 W C 1.775 178.238 176.519 -0.093 0.000 1.213 172 W CA 2.012 59.322 57.345 -0.058 0.000 1.251 172 W CB -0.231 29.221 29.460 -0.012 0.000 1.136 172 W HN 0.062 nan 8.180 nan 0.000 0.526 173 V N 0.036 119.744 119.914 -0.342 0.000 2.270 173 V HA -0.356 3.746 4.120 -0.032 0.000 0.245 173 V C 2.201 178.107 176.094 -0.313 0.000 1.043 173 V CA 2.453 64.448 62.300 -0.509 0.000 1.014 173 V CB -1.522 30.052 31.823 -0.416 0.000 0.645 173 V HN 0.259 nan 8.190 nan 0.000 0.447 174 H N 0.060 119.013 119.070 -0.195 0.000 2.390 174 H HA -0.191 4.347 4.556 -0.031 0.000 0.298 174 H C 2.307 177.532 175.328 -0.171 0.000 1.106 174 H CA 1.137 57.097 56.048 -0.145 0.000 1.297 174 H CB -0.053 29.668 29.762 -0.068 0.000 1.375 174 H HN 0.491 nan 8.280 nan 0.000 0.509 175 A N 1.114 123.891 122.820 -0.072 0.000 1.873 175 A HA -0.154 4.148 4.320 -0.032 0.000 0.215 175 A C 2.139 179.603 177.584 -0.200 0.000 1.186 175 A CA 1.411 53.382 52.037 -0.110 0.000 0.616 175 A CB -0.117 18.837 19.000 -0.077 0.000 0.823 175 A HN 0.341 nan 8.150 nan 0.000 0.442 176 E N -0.519 119.434 120.200 -0.413 0.000 2.274 176 E HA -0.105 4.227 4.350 -0.032 0.000 0.194 176 E C 1.965 178.432 176.600 -0.222 0.000 0.996 176 E CA 0.806 56.969 56.400 -0.396 0.000 0.840 176 E CB -0.282 28.980 29.700 -0.731 0.000 0.772 176 E HN 0.707 nan 8.360 nan 0.000 0.491 177 M N 0.317 119.793 119.600 -0.208 0.000 2.099 177 M HA -0.140 4.321 4.480 -0.032 0.000 0.262 177 M C 2.662 178.983 176.300 0.034 0.000 1.067 177 M CA 1.660 56.910 55.300 -0.082 0.000 1.124 177 M CB -0.376 32.130 32.600 -0.157 0.000 1.353 177 M HN 0.116 nan 8.290 nan 0.000 0.410 178 V N -0.843 119.055 119.914 -0.026 0.000 2.535 178 V HA -0.054 4.047 4.120 -0.032 0.000 0.246 178 V C 1.135 177.225 176.094 -0.006 0.000 1.045 178 V CA 0.948 63.242 62.300 -0.010 0.000 1.058 178 V CB -0.704 31.104 31.823 -0.026 0.000 0.689 178 V HN 0.373 nan 8.190 nan 0.000 0.461 179 N N 1.574 120.260 118.700 -0.024 0.000 2.223 179 N HA 0.018 4.739 4.740 -0.032 0.000 0.271 179 N C 1.137 176.649 175.510 0.005 0.000 1.315 179 N CA 0.907 53.948 53.050 -0.014 0.000 0.835 179 N CB 1.158 39.623 38.487 -0.036 0.000 1.066 179 N HN 0.593 nan 8.380 nan 0.000 0.486 180 K N 2.457 122.862 120.400 0.009 0.000 2.366 180 K HA -0.065 4.236 4.320 -0.032 0.000 0.198 180 K C 1.550 178.161 176.600 0.018 0.000 1.044 180 K CA 1.644 57.938 56.287 0.011 0.000 0.973 180 K CB -1.237 31.267 32.500 0.007 0.000 0.767 180 K HN 0.840 nan 8.250 nan 0.000 0.475 181 N N 0.305 119.020 118.700 0.024 0.000 2.235 181 N HA 0.253 4.975 4.740 -0.032 0.000 0.231 181 N C 0.571 176.105 175.510 0.041 0.000 1.177 181 N CA 0.414 53.482 53.050 0.031 0.000 0.874 181 N CB 0.387 38.893 38.487 0.031 0.000 1.097 181 N HN 0.381 nan 8.380 nan 0.000 0.518 182 S N -0.102 115.622 115.700 0.040 0.000 2.552 182 S HA 0.341 4.792 4.470 -0.032 0.000 0.289 182 S C 1.559 176.198 174.600 0.065 0.000 1.304 182 S CA 0.718 58.946 58.200 0.047 0.000 1.063 182 S CB 0.419 63.630 63.200 0.018 0.000 0.848 182 S HN 0.754 nan 8.310 nan 0.000 0.499 183 E N 4.177 124.426 120.200 0.081 0.000 2.347 183 E HA 0.077 4.408 4.350 -0.032 0.000 0.196 183 E C 0.848 177.505 176.600 0.095 0.000 1.008 183 E CA 0.465 56.916 56.400 0.086 0.000 0.852 183 E CB -0.414 29.342 29.700 0.094 0.000 0.783 183 E HN 0.784 nan 8.360 nan 0.000 0.505 184 L N 0.345 121.623 121.223 0.091 0.000 2.514 184 L HA 0.026 4.348 4.340 -0.032 0.000 0.280 184 L C 1.295 178.248 176.870 0.137 0.000 1.223 184 L CA 0.438 55.332 54.840 0.090 0.000 0.864 184 L CB 0.792 42.851 42.059 0.000 0.000 1.118 184 L HN 0.078 nan 8.230 nan 0.000 0.494 185 K N 3.678 124.166 120.400 0.147 0.000 2.548 185 K HA 0.386 4.687 4.320 -0.032 0.000 0.209 185 K C -0.948 175.779 176.600 0.211 0.000 1.420 185 K CA 0.198 56.593 56.287 0.180 0.000 0.985 185 K CB 0.714 33.301 32.500 0.145 0.000 1.249 185 K HN 0.373 nan 8.250 nan 0.000 0.557 186 L N 1.157 122.483 121.223 0.173 0.000 2.482 186 L HA 0.498 4.819 4.340 -0.032 0.000 0.263 186 L C -1.154 175.752 176.870 0.059 0.000 0.957 186 L CA -0.342 54.582 54.840 0.140 0.000 0.836 186 L CB 2.481 44.658 42.059 0.196 0.000 1.324 186 L HN -0.116 nan 8.230 nan 0.000 0.406 187 I N 2.157 122.683 120.570 -0.074 0.000 2.478 187 I HA 0.366 4.517 4.170 -0.032 0.000 0.287 187 I C -1.237 174.798 176.117 -0.137 0.000 1.042 187 I CA -0.670 60.569 61.300 -0.101 0.000 1.067 187 I CB 1.596 39.414 38.000 -0.302 0.000 1.233 187 I HN 0.411 nan 8.210 nan 0.000 0.431 188 Y N 5.517 125.803 120.300 -0.022 0.000 2.323 188 Y HA 0.610 5.141 4.550 -0.030 0.000 0.331 188 Y C 0.408 176.266 175.900 -0.069 0.000 1.092 188 Y CA -0.461 57.625 58.100 -0.024 0.000 1.150 188 Y CB 1.787 40.252 38.460 0.008 0.000 1.200 188 Y HN 0.387 nan 8.280 nan 0.000 0.472 189 V N -1.171 118.758 119.914 0.026 0.000 3.202 189 V HA 0.787 4.888 4.120 -0.032 0.000 0.306 189 V C -0.384 175.669 176.094 -0.069 0.000 1.283 189 V CA -0.897 61.352 62.300 -0.084 0.000 1.065 189 V CB 1.505 33.186 31.823 -0.237 0.000 1.079 189 V HN 0.744 nan 8.190 nan 0.000 0.448 190 T N -1.999 112.490 114.554 -0.109 0.000 2.936 190 T HA 0.676 5.007 4.350 -0.032 0.000 0.282 190 T C -2.076 172.548 174.700 -0.127 0.000 1.003 190 T CA -1.723 60.325 62.100 -0.087 0.000 1.005 190 T CB 1.516 70.346 68.868 -0.063 0.000 1.097 190 T HN 0.629 nan 8.240 nan 0.000 0.532 191 P HA 0.081 nan 4.420 nan 0.000 0.237 191 P C 1.241 178.469 177.300 -0.118 0.000 1.178 191 P CA 0.457 63.450 63.100 -0.178 0.000 0.766 191 P CB -0.058 31.488 31.700 -0.256 0.000 0.876 192 E N -1.049 119.095 120.200 -0.093 0.000 2.340 192 E HA 0.024 4.356 4.350 -0.032 0.000 0.194 192 E C 1.760 178.312 176.600 -0.080 0.000 0.996 192 E CA 0.265 56.624 56.400 -0.069 0.000 0.869 192 E CB -1.163 28.507 29.700 -0.051 0.000 0.835 192 E HN 0.056 nan 8.360 nan 0.000 0.493 193 K N 0.487 120.804 120.400 -0.139 0.000 2.074 193 K HA -0.025 4.276 4.320 -0.032 0.000 0.209 193 K C 2.073 178.637 176.600 -0.059 0.000 1.048 193 K CA 1.512 57.672 56.287 -0.213 0.000 0.926 193 K CB -0.465 31.735 32.500 -0.500 0.000 0.713 193 K HN 0.370 nan 8.250 nan 0.000 0.444 194 I N 0.088 120.646 120.570 -0.020 0.000 2.406 194 I HA -0.114 4.037 4.170 -0.032 0.000 0.249 194 I C 2.167 178.306 176.117 0.036 0.000 1.122 194 I CA 0.884 62.225 61.300 0.068 0.000 1.431 194 I CB -1.195 36.824 38.000 0.031 0.000 1.087 194 I HN -0.039 nan 8.210 nan 0.000 0.424 195 A N 0.293 123.110 122.820 -0.006 0.000 2.030 195 A HA -0.023 4.279 4.320 -0.032 0.000 0.215 195 A C 2.136 179.722 177.584 0.003 0.000 1.164 195 A CA 0.812 52.845 52.037 -0.007 0.000 0.697 195 A CB -0.006 18.981 19.000 -0.022 0.000 0.827 195 A HN 0.348 nan 8.150 nan 0.000 0.457 196 K N -1.240 119.164 120.400 0.006 0.000 2.502 196 K HA 0.170 4.471 4.320 -0.032 0.000 0.211 196 K C 0.242 176.856 176.600 0.024 0.000 1.259 196 K CA 0.159 56.452 56.287 0.009 0.000 0.983 196 K CB 0.748 33.246 32.500 -0.002 0.000 1.054 196 K HN 0.199 nan 8.250 nan 0.000 0.572 197 S N 1.538 117.264 115.700 0.044 0.000 2.439 197 S HA 0.181 4.632 4.470 -0.032 0.000 0.282 197 S C 0.707 175.363 174.600 0.093 0.000 1.170 197 S CA -0.287 57.960 58.200 0.079 0.000 1.054 197 S CB 0.937 64.210 63.200 0.121 0.000 0.956 197 S HN 0.106 nan 8.310 nan 0.000 0.490 198 K N 3.532 123.968 120.400 0.061 0.000 2.116 198 K HA 0.024 4.325 4.320 -0.032 0.000 0.203 198 K C 1.842 178.457 176.600 0.024 0.000 1.052 198 K CA 1.049 57.359 56.287 0.037 0.000 0.952 198 K CB -0.100 32.411 32.500 0.019 0.000 0.729 198 K HN 0.622 nan 8.250 nan 0.000 0.446 199 M N -0.376 119.245 119.600 0.035 0.000 2.200 199 M HA -0.036 4.425 4.480 -0.032 0.000 0.265 199 M C 1.611 177.848 176.300 -0.105 0.000 1.066 199 M CA 1.307 56.579 55.300 -0.047 0.000 1.127 199 M CB -0.192 32.397 32.600 -0.019 0.000 1.379 199 M HN 0.099 nan 8.290 nan 0.000 0.420 200 F N 0.035 119.936 119.950 -0.081 0.000 2.134 200 F HA -0.240 4.269 4.527 -0.031 0.000 0.299 200 F C 1.912 177.674 175.800 -0.064 0.000 1.097 200 F CA 1.632 59.601 58.000 -0.053 0.000 1.264 200 F CB -0.233 38.785 39.000 0.030 0.000 1.001 200 F HN 0.094 nan 8.300 nan 0.000 0.479 201 M N -0.014 119.588 119.600 0.003 0.000 2.213 201 M HA -0.147 4.314 4.480 -0.032 0.000 0.263 201 M C 2.529 178.785 176.300 -0.074 0.000 1.062 201 M CA 1.758 57.039 55.300 -0.031 0.000 1.105 201 M CB -1.570 31.059 32.600 0.048 0.000 1.385 201 M HN 0.372 nan 8.290 nan 0.000 0.417 202 S N -0.500 115.144 115.700 -0.094 0.000 2.453 202 S HA -0.054 4.398 4.470 -0.032 0.000 0.231 202 S C 1.937 176.457 174.600 -0.134 0.000 1.005 202 S CA 0.471 58.621 58.200 -0.085 0.000 0.949 202 S CB -0.105 63.047 63.200 -0.079 0.000 0.774 202 S HN 0.262 nan 8.310 nan 0.000 0.510 203 R N 1.472 121.819 120.500 -0.255 0.000 2.062 203 R HA 0.287 4.608 4.340 -0.032 0.000 0.229 203 R C 2.293 178.439 176.300 -0.256 0.000 1.128 203 R CA 0.997 56.920 56.100 -0.294 0.000 0.960 203 R CB -1.568 28.467 30.300 -0.440 0.000 0.855 203 R HN 0.451 nan 8.270 nan 0.000 0.432 204 L N 0.672 121.676 121.223 -0.364 0.000 2.079 204 L HA -0.187 4.134 4.340 -0.032 0.000 0.210 204 L C 2.469 179.311 176.870 -0.046 0.000 1.081 204 L CA 1.456 56.094 54.840 -0.335 0.000 0.752 204 L CB -0.378 41.433 42.059 -0.414 0.000 0.896 204 L HN 0.316 nan 8.230 nan 0.000 0.433 205 E N 0.474 120.728 120.200 0.091 0.000 2.051 205 E HA -0.261 4.070 4.350 -0.032 0.000 0.192 205 E C 2.138 178.845 176.600 0.177 0.000 0.991 205 E CA 1.427 57.965 56.400 0.230 0.000 0.799 205 E CB 0.147 29.935 29.700 0.146 0.000 0.748 205 E HN 0.411 nan 8.360 nan 0.000 0.449 206 K N 0.115 120.557 120.400 0.071 0.000 2.057 206 K HA -0.080 4.221 4.320 -0.032 0.000 0.206 206 K C 2.184 178.826 176.600 0.069 0.000 1.050 206 K CA 1.038 57.358 56.287 0.055 0.000 0.935 206 K CB -0.161 32.340 32.500 0.003 0.000 0.715 206 K HN 0.121 nan 8.250 nan 0.000 0.439 207 A N 0.928 123.787 122.820 0.066 0.000 1.908 207 A HA -0.238 4.063 4.320 -0.032 0.000 0.218 207 A C 2.100 179.768 177.584 0.140 0.000 1.181 207 A CA 1.554 53.644 52.037 0.090 0.000 0.627 207 A CB -0.907 18.155 19.000 0.104 0.000 0.818 207 A HN 0.471 nan 8.150 nan 0.000 0.445 208 Y N 0.556 120.920 120.300 0.107 0.000 2.274 208 Y HA -0.177 4.354 4.550 -0.032 0.000 0.290 208 Y C 2.139 178.018 175.900 -0.035 0.000 1.145 208 Y CA 2.209 60.308 58.100 -0.002 0.000 1.203 208 Y CB -0.132 38.335 38.460 0.012 0.000 0.984 208 Y HN 0.477 nan 8.280 nan 0.000 0.533 209 E N -0.603 119.642 120.200 0.075 0.000 2.230 209 E HA -0.002 4.329 4.350 -0.032 0.000 0.192 209 E C 1.992 178.541 176.600 -0.084 0.000 0.987 209 E CA 0.574 56.963 56.400 -0.019 0.000 0.841 209 E CB -0.076 29.670 29.700 0.077 0.000 0.783 209 E HN 0.502 nan 8.360 nan 0.000 0.481 210 A N 0.594 123.377 122.820 -0.063 0.000 2.238 210 A HA 0.034 4.335 4.320 -0.032 0.000 0.208 210 A C 0.518 178.031 177.584 -0.118 0.000 1.177 210 A CA 0.044 52.038 52.037 -0.071 0.000 0.804 210 A CB -0.154 18.824 19.000 -0.037 0.000 0.823 210 A HN 0.158 nan 8.150 nan 0.000 0.482 211 R N -1.359 119.026 120.500 -0.192 0.000 3.423 211 R HA -0.157 4.164 4.340 -0.032 0.000 0.271 211 R C 0.204 176.389 176.300 -0.190 0.000 1.093 211 R CA 0.754 56.707 56.100 -0.245 0.000 0.730 211 R CB -1.601 28.570 30.300 -0.214 0.000 1.190 211 R HN 0.579 nan 8.270 nan 0.000 0.437 212 R N 0.454 120.856 120.500 -0.163 0.000 2.334 212 R HA 0.084 4.405 4.340 -0.032 0.000 0.216 212 R C 0.072 176.164 176.300 -0.347 0.000 0.905 212 R CA 0.533 56.528 56.100 -0.176 0.000 1.064 212 R CB 0.352 30.598 30.300 -0.090 0.000 1.046 212 R HN 0.209 nan 8.270 nan 0.000 0.508 213 F N -0.062 119.574 119.950 -0.523 0.000 2.839 213 F HA 0.170 4.678 4.527 -0.031 0.000 0.344 213 F C -0.134 175.445 175.800 -0.367 0.000 1.242 213 F CA -0.753 56.838 58.000 -0.681 0.000 1.091 213 F CB 1.160 39.560 39.000 -1.000 0.000 1.374 213 F HN -0.091 nan 8.300 nan 0.000 0.553 214 T N 1.302 115.558 114.554 -0.497 0.000 3.087 214 T HA 0.468 4.799 4.350 -0.032 0.000 0.283 214 T C 0.253 174.785 174.700 -0.281 0.000 0.956 214 T CA -0.231 61.590 62.100 -0.466 0.000 0.894 214 T CB 0.080 68.768 68.868 -0.300 0.000 1.160 214 T HN 0.582 nan 8.240 nan 0.000 0.532 215 R N 0.378 120.797 120.500 -0.135 0.000 2.686 215 R HA 0.773 5.094 4.340 -0.032 0.000 0.286 215 R C -1.466 174.881 176.300 0.078 0.000 0.969 215 R CA -0.795 55.285 56.100 -0.034 0.000 0.898 215 R CB 2.266 32.553 30.300 -0.021 0.000 1.183 215 R HN 0.230 nan 8.270 nan 0.000 0.456 216 I N 1.384 121.987 120.570 0.054 0.000 2.498 216 I HA 0.502 4.653 4.170 -0.032 0.000 0.290 216 I C -0.510 175.591 176.117 -0.027 0.000 1.032 216 I CA -0.715 60.619 61.300 0.056 0.000 1.073 216 I CB 2.216 40.277 38.000 0.102 0.000 1.251 216 I HN 0.638 nan 8.210 nan 0.000 0.426 217 A N 6.005 128.750 122.820 -0.126 0.000 2.342 217 A HA 0.854 5.155 4.320 -0.032 0.000 0.323 217 A C -0.942 176.522 177.584 -0.200 0.000 1.125 217 A CA -0.550 51.361 52.037 -0.209 0.000 0.785 217 A CB 1.446 20.145 19.000 -0.502 0.000 1.221 217 A HN 0.426 nan 8.150 nan 0.000 0.463 218 V N 2.793 122.639 119.914 -0.113 0.000 2.409 218 V HA 0.320 4.421 4.120 -0.032 0.000 0.291 218 V C -0.628 175.445 176.094 -0.035 0.000 1.020 218 V CA -0.600 61.654 62.300 -0.078 0.000 0.848 218 V CB 1.540 33.343 31.823 -0.034 0.000 0.990 218 V HN 0.959 nan 8.190 nan 0.000 0.430 219 D N 3.113 123.509 120.400 -0.006 0.000 2.253 219 D HA 0.317 4.938 4.640 -0.032 0.000 0.249 219 D C 0.469 176.821 176.300 0.086 0.000 1.049 219 D CA 0.004 54.036 54.000 0.054 0.000 0.929 219 D CB 1.066 41.914 40.800 0.080 0.000 1.176 219 D HN 0.621 nan 8.370 nan 0.000 0.437 220 E N 0.930 121.174 120.200 0.074 0.000 2.389 220 E HA -0.166 4.165 4.350 -0.032 0.000 0.243 220 E C 1.078 177.597 176.600 -0.135 0.000 1.154 220 E CA 0.210 56.616 56.400 0.010 0.000 0.723 220 E CB -1.817 27.828 29.700 -0.093 0.000 1.261 220 E HN 0.306 nan 8.360 nan 0.000 0.390 221 V N 1.290 121.190 119.914 -0.023 0.000 2.794 221 V HA -0.292 3.809 4.120 -0.032 0.000 0.260 221 V C 2.467 178.473 176.094 -0.147 0.000 1.103 221 V CA 2.527 64.783 62.300 -0.073 0.000 1.125 221 V CB -0.572 31.120 31.823 -0.219 0.000 0.702 221 V HN 0.613 nan 8.190 nan 0.000 0.494 222 H N -2.297 116.675 119.070 -0.164 0.000 2.495 222 H HA -0.096 4.441 4.556 -0.032 0.000 0.287 222 H C 2.181 177.399 175.328 -0.184 0.000 1.033 222 H CA 1.433 57.391 56.048 -0.151 0.000 1.307 222 H CB -1.217 28.478 29.762 -0.112 0.000 1.401 222 H HN 0.560 nan 8.280 nan 0.000 0.555 223 C N 0.851 119.647 119.300 -0.839 0.000 2.422 223 C HA -0.087 4.354 4.460 -0.032 0.000 0.286 223 C C 3.009 177.648 174.990 -0.585 0.000 1.412 223 C CA 0.457 58.956 59.018 -0.865 0.000 1.786 223 C CB -1.538 25.328 27.740 -1.457 0.000 1.835 223 C HN 0.698 nan 8.230 nan 0.000 0.533 224 C N 0.600 119.738 119.300 -0.271 0.000 2.403 224 C HA -0.046 4.395 4.460 -0.032 0.000 0.282 224 C C 1.715 176.786 174.990 0.135 0.000 1.297 224 C CA 1.279 60.315 59.018 0.030 0.000 1.785 224 C CB -1.290 26.504 27.740 0.091 0.000 1.963 224 C HN 0.720 nan 8.230 nan 0.000 0.507 225 S N -1.045 114.731 115.700 0.127 0.000 2.578 225 S HA 0.267 4.718 4.470 -0.032 0.000 0.301 225 S C 0.843 175.605 174.600 0.270 0.000 1.091 225 S CA -0.545 57.757 58.200 0.171 0.000 1.032 225 S CB 0.960 64.180 63.200 0.033 0.000 1.064 225 S HN 0.375 nan 8.310 nan 0.000 0.508 226 Q N 1.729 121.577 119.800 0.080 0.000 2.084 226 Q HA -0.136 4.186 4.340 -0.032 0.000 0.202 226 Q C 2.299 178.293 176.000 -0.010 0.000 0.978 226 Q CA 2.244 57.977 55.803 -0.118 0.000 0.844 226 Q CB -0.781 27.855 28.738 -0.169 0.000 0.898 226 Q HN 0.969 nan 8.270 nan 0.000 0.426 227 W N 1.264 122.591 121.300 0.045 0.000 2.825 227 W HA 0.244 4.885 4.660 -0.032 0.000 0.243 227 W C 2.216 178.785 176.519 0.082 0.000 1.293 227 W CA 0.444 57.834 57.345 0.076 0.000 1.403 227 W CB -1.250 28.302 29.460 0.155 0.000 1.134 227 W HN 0.331 nan 8.180 nan 0.000 0.666 228 G N -1.092 107.774 108.800 0.110 0.000 2.499 228 G HA2 0.010 3.951 3.960 -0.032 0.000 0.221 228 G HA3 0.010 3.951 3.960 -0.032 0.000 0.221 228 G C 1.042 176.038 174.900 0.160 0.000 1.109 228 G CA 2.817 48.009 45.100 0.154 0.000 0.749 228 G HN 2.115 nan 8.290 nan 0.000 0.568 229 H N -1.576 117.559 119.070 0.108 0.000 2.770 229 H HA -0.122 4.415 4.556 -0.032 0.000 0.309 229 H C 0.991 176.377 175.328 0.098 0.000 1.206 229 H CA 1.390 57.484 56.048 0.077 0.000 1.147 229 H CB -2.320 27.466 29.762 0.039 0.000 1.422 229 H HN 0.452 nan 8.280 nan 0.000 0.420 230 D N -1.991 118.474 120.400 0.109 0.000 3.603 230 D HA 0.060 4.681 4.640 -0.032 0.000 0.284 230 D C 0.014 176.303 176.300 -0.017 0.000 1.200 230 D CA -0.101 53.934 54.000 0.057 0.000 0.850 230 D CB -0.951 39.919 40.800 0.116 0.000 1.770 230 D HN 0.640 nan 8.370 nan 0.000 0.383 231 F N 2.455 122.350 119.950 -0.092 0.000 2.572 231 F HA 0.271 4.778 4.527 -0.032 0.000 0.370 231 F C 0.389 176.118 175.800 -0.119 0.000 1.103 231 F CA 0.544 58.469 58.000 -0.125 0.000 1.286 231 F CB 0.385 39.342 39.000 -0.072 0.000 1.105 231 F HN -0.236 nan 8.300 nan 0.000 0.583 232 R N 6.939 126.881 120.500 -0.930 0.000 2.473 232 R HA 0.211 4.532 4.340 -0.032 0.000 0.303 232 R C -2.320 173.489 176.300 -0.818 0.000 1.002 232 R CA -1.629 54.114 56.100 -0.596 0.000 0.884 232 R CB 1.461 31.541 30.300 -0.367 0.000 1.173 232 R HN 0.379 nan 8.270 nan 0.000 0.464 233 P HA -0.124 nan 4.420 nan 0.000 0.217 233 P C 0.444 177.721 177.300 -0.038 0.000 1.150 233 P CA 1.003 64.061 63.100 -0.069 0.000 0.832 233 P CB 0.338 32.178 31.700 0.234 0.000 0.787 234 D N -2.016 118.368 120.400 -0.026 0.000 2.315 234 D HA -0.184 4.437 4.640 -0.032 0.000 0.211 234 D C 1.576 177.861 176.300 -0.025 0.000 0.977 234 D CA 0.970 54.964 54.000 -0.010 0.000 0.894 234 D CB -0.733 40.055 40.800 -0.021 0.000 0.910 234 D HN 0.281 nan 8.370 nan 0.000 0.490 235 Y N 0.377 120.551 120.300 -0.210 0.000 2.274 235 Y HA -0.202 4.329 4.550 -0.031 0.000 0.290 235 Y C 2.430 178.273 175.900 -0.096 0.000 1.145 235 Y CA 0.909 58.897 58.100 -0.186 0.000 1.203 235 Y CB 0.154 38.436 38.460 -0.297 0.000 0.984 235 Y HN -0.191 nan 8.280 nan 0.000 0.533 236 K N -0.252 120.198 120.400 0.083 0.000 2.519 236 K HA -0.007 4.294 4.320 -0.032 0.000 0.196 236 K C 1.661 178.285 176.600 0.040 0.000 1.041 236 K CA 0.651 56.996 56.287 0.096 0.000 0.954 236 K CB -0.675 31.921 32.500 0.160 0.000 0.774 236 K HN 0.462 nan 8.250 nan 0.000 0.480 237 A N -0.067 122.754 122.820 0.000 0.000 2.308 237 A HA 0.283 4.584 4.320 -0.032 0.000 0.217 237 A C 1.658 179.218 177.584 -0.039 0.000 1.216 237 A CA 0.148 52.174 52.037 -0.019 0.000 0.864 237 A CB -0.208 18.777 19.000 -0.024 0.000 0.902 237 A HN 0.372 nan 8.150 nan 0.000 0.499 238 L N -0.689 120.501 121.223 -0.056 0.000 2.610 238 L HA 0.006 4.327 4.340 -0.032 0.000 0.232 238 L C 2.397 179.249 176.870 -0.030 0.000 1.149 238 L CA 0.583 55.383 54.840 -0.066 0.000 0.872 238 L CB -0.469 41.515 42.059 -0.125 0.000 0.992 238 L HN 0.471 nan 8.230 nan 0.000 0.447 239 G N 0.720 109.509 108.800 -0.019 0.000 2.479 239 G HA2 -0.274 3.667 3.960 -0.032 0.000 0.220 239 G HA3 -0.274 3.667 3.960 -0.032 0.000 0.220 239 G C 1.471 176.343 174.900 -0.047 0.000 1.115 239 G CA 0.271 45.358 45.100 -0.020 0.000 0.757 239 G HN 0.315 nan 8.290 nan 0.000 0.560 240 I N 0.418 120.954 120.570 -0.057 0.000 2.916 240 I HA 0.025 4.176 4.170 -0.032 0.000 0.267 240 I C 2.330 178.363 176.117 -0.140 0.000 1.263 240 I CA 0.522 61.762 61.300 -0.100 0.000 1.471 240 I CB 0.009 37.959 38.000 -0.085 0.000 1.089 240 I HN 0.132 nan 8.210 nan 0.000 0.468 241 L N -0.404 120.788 121.223 -0.052 0.000 2.068 241 L HA -0.107 4.214 4.340 -0.032 0.000 0.204 241 L C 2.418 179.285 176.870 -0.005 0.000 1.076 241 L CA 0.886 55.748 54.840 0.037 0.000 0.753 241 L CB -0.720 41.416 42.059 0.127 0.000 0.910 241 L HN 0.039 nan 8.230 nan 0.000 0.439 242 K N 0.359 120.744 120.400 -0.024 0.000 2.155 242 K HA -0.073 4.228 4.320 -0.032 0.000 0.203 242 K C 2.146 178.678 176.600 -0.113 0.000 1.052 242 K CA 1.000 57.263 56.287 -0.040 0.000 0.948 242 K CB -0.207 32.276 32.500 -0.028 0.000 0.728 242 K HN 0.299 nan 8.250 nan 0.000 0.448 243 R N 0.617 121.028 120.500 -0.149 0.000 2.081 243 R HA -0.087 4.234 4.340 -0.032 0.000 0.235 243 R C 2.063 178.188 176.300 -0.292 0.000 1.131 243 R CA 1.110 57.102 56.100 -0.179 0.000 0.960 243 R CB -0.013 30.196 30.300 -0.152 0.000 0.856 243 R HN 0.204 nan 8.270 nan 0.000 0.436 244 Q N -0.778 118.714 119.800 -0.513 0.000 2.408 244 Q HA 0.077 4.398 4.340 -0.032 0.000 0.205 244 Q C 0.077 175.425 176.000 -1.086 0.000 0.919 244 Q CA 0.703 56.004 55.803 -0.838 0.000 0.932 244 Q CB 0.724 28.792 28.738 -1.117 0.000 1.058 244 Q HN 0.333 nan 8.270 nan 0.000 0.517 245 F N 1.010 120.743 119.950 -0.363 0.000 2.566 245 F HA 0.271 4.779 4.527 -0.032 0.000 0.347 245 F C -1.613 174.056 175.800 -0.217 0.000 1.515 245 F CA -1.632 55.996 58.000 -0.621 0.000 1.103 245 F CB 1.148 39.823 39.000 -0.542 0.000 1.385 245 F HN -0.092 nan 8.300 nan 0.000 0.560 246 P HA -0.145 nan 4.420 nan 0.000 0.223 246 P C 0.645 177.986 177.300 0.068 0.000 1.144 246 P CA 1.354 64.468 63.100 0.024 0.000 0.783 246 P CB 0.374 32.076 31.700 0.005 0.000 0.771 247 N N -0.355 118.446 118.700 0.170 0.000 2.412 247 N HA 0.099 4.820 4.740 -0.032 0.000 0.184 247 N C 0.810 176.326 175.510 0.011 0.000 1.101 247 N CA 0.135 53.234 53.050 0.082 0.000 0.881 247 N CB -0.127 38.387 38.487 0.046 0.000 0.969 247 N HN 0.140 nan 8.380 nan 0.000 0.459 248 A N 0.571 123.411 122.820 0.034 0.000 2.302 248 A HA 0.522 4.823 4.320 -0.032 0.000 0.285 248 A C 0.520 178.072 177.584 -0.054 0.000 1.105 248 A CA -0.501 51.487 52.037 -0.082 0.000 0.816 248 A CB 0.407 19.297 19.000 -0.183 0.000 1.067 248 A HN 0.222 nan 8.150 nan 0.000 0.489 249 S N 0.742 116.396 115.700 -0.077 0.000 2.646 249 S HA 0.696 5.147 4.470 -0.032 0.000 0.276 249 S C -0.446 174.132 174.600 -0.038 0.000 1.222 249 S CA -0.590 57.570 58.200 -0.068 0.000 1.014 249 S CB 1.032 64.177 63.200 -0.092 0.000 0.991 249 S HN 0.855 nan 8.310 nan 0.000 0.533 250 L N 1.767 122.970 121.223 -0.033 0.000 2.381 250 L HA 0.750 5.071 4.340 -0.032 0.000 0.268 250 L C -1.275 175.606 176.870 0.018 0.000 0.997 250 L CA -0.911 53.931 54.840 0.003 0.000 0.818 250 L CB 1.719 43.793 42.059 0.026 0.000 1.310 250 L HN 0.907 nan 8.230 nan 0.000 0.416 251 I N 3.043 123.643 120.570 0.049 0.000 2.533 251 I HA 0.688 4.839 4.170 -0.032 0.000 0.290 251 I C -0.465 175.729 176.117 0.128 0.000 1.056 251 I CA -0.329 61.029 61.300 0.096 0.000 1.057 251 I CB 1.749 39.791 38.000 0.070 0.000 1.240 251 I HN 0.671 nan 8.210 nan 0.000 0.423 252 G N 7.228 116.169 108.800 0.235 0.000 2.388 252 G HA2 0.694 4.635 3.960 -0.032 0.000 0.330 252 G HA3 0.694 4.635 3.960 -0.032 0.000 0.330 252 G C -1.650 173.254 174.900 0.007 0.000 1.142 252 G CA -0.458 44.669 45.100 0.046 0.000 0.908 252 G HN 0.403 nan 8.290 nan 0.000 0.473 253 L N 0.633 121.846 121.223 -0.016 0.000 2.408 253 L HA 0.843 5.165 4.340 -0.032 0.000 0.268 253 L C 0.196 177.090 176.870 0.040 0.000 0.986 253 L CA -0.490 54.379 54.840 0.049 0.000 0.820 253 L CB 2.559 44.689 42.059 0.118 0.000 1.303 253 L HN 0.678 nan 8.230 nan 0.000 0.411 254 T N 0.540 115.127 114.554 0.055 0.000 2.907 254 T HA 0.600 4.931 4.350 -0.032 0.000 0.344 254 T C -0.449 174.279 174.700 0.048 0.000 1.675 254 T CA 0.255 62.395 62.100 0.066 0.000 1.076 254 T CB 1.331 70.235 68.868 0.059 0.000 1.483 254 T HN 0.633 nan 8.240 nan 0.000 0.487 255 A N 1.895 124.729 122.820 0.024 0.000 2.387 255 A HA 0.525 4.826 4.320 -0.032 0.000 0.234 255 A C 0.576 178.158 177.584 -0.004 0.000 1.253 255 A CA 0.726 52.786 52.037 0.039 0.000 0.894 255 A CB -0.176 18.863 19.000 0.064 0.000 0.963 255 A HN 1.186 nan 8.150 nan 0.000 0.508 256 T N -2.626 111.864 114.554 -0.106 0.000 3.355 256 T HA 0.667 4.998 4.350 -0.032 0.000 0.324 256 T C -0.872 173.729 174.700 -0.166 0.000 0.932 256 T CA 0.192 62.199 62.100 -0.156 0.000 1.032 256 T CB 0.655 69.367 68.868 -0.259 0.000 1.027 256 T HN 1.276 nan 8.240 nan 0.000 0.456 257 A N 2.576 125.351 122.820 -0.075 0.000 2.500 257 A HA 0.708 5.009 4.320 -0.032 0.000 0.291 257 A C 0.019 177.599 177.584 -0.008 0.000 1.048 257 A CA -0.874 51.139 52.037 -0.040 0.000 0.791 257 A CB 1.047 20.037 19.000 -0.016 0.000 1.309 257 A HN 0.751 nan 8.150 nan 0.000 0.397 258 T N 1.429 115.982 114.554 -0.000 0.000 2.900 258 T HA 0.068 4.400 4.350 -0.032 0.000 0.307 258 T C 1.493 176.232 174.700 0.065 0.000 1.065 258 T CA 0.514 62.633 62.100 0.032 0.000 1.105 258 T CB 0.468 69.375 68.868 0.066 0.000 0.979 258 T HN 0.749 nan 8.240 nan 0.000 0.544 259 N N -0.076 118.672 118.700 0.080 0.000 2.453 259 N HA -0.124 4.597 4.740 -0.032 0.000 0.183 259 N C 1.575 177.156 175.510 0.118 0.000 1.041 259 N CA 0.968 54.075 53.050 0.095 0.000 0.900 259 N CB -0.127 38.414 38.487 0.089 0.000 0.961 259 N HN 0.728 nan 8.380 nan 0.000 0.443 260 H N -0.337 118.750 119.070 0.029 0.000 2.261 260 H HA 0.001 4.538 4.556 -0.032 0.000 0.301 260 H C 1.863 177.215 175.328 0.040 0.000 1.067 260 H CA 2.141 58.206 56.048 0.028 0.000 1.297 260 H CB -0.655 29.114 29.762 0.012 0.000 1.377 260 H HN -0.008 nan 8.280 nan 0.000 0.492 261 V N 0.945 120.776 119.914 -0.137 0.000 2.370 261 V HA -0.306 3.795 4.120 -0.032 0.000 0.252 261 V C 2.810 178.859 176.094 -0.076 0.000 1.068 261 V CA 2.048 64.255 62.300 -0.154 0.000 1.061 261 V CB -0.754 31.055 31.823 -0.022 0.000 0.656 261 V HN 0.412 nan 8.190 nan 0.000 0.455 262 L N -0.721 120.501 121.223 -0.001 0.000 2.072 262 L HA -0.126 4.195 4.340 -0.032 0.000 0.205 262 L C 2.580 179.526 176.870 0.126 0.000 1.079 262 L CA 1.899 56.786 54.840 0.078 0.000 0.752 262 L CB -0.838 41.310 42.059 0.149 0.000 0.906 262 L HN 0.330 nan 8.230 nan 0.000 0.436 263 T N -1.403 113.190 114.554 0.065 0.000 2.915 263 T HA -0.188 4.144 4.350 -0.032 0.000 0.269 263 T C 1.393 176.108 174.700 0.026 0.000 1.071 263 T CA 1.380 63.516 62.100 0.060 0.000 1.132 263 T CB -0.201 68.697 68.868 0.050 0.000 0.878 263 T HN 0.292 nan 8.240 nan 0.000 0.479 264 D N 1.450 121.821 120.400 -0.048 0.000 2.084 264 D HA -0.047 4.575 4.640 -0.032 0.000 0.194 264 D C 2.228 178.540 176.300 0.019 0.000 0.990 264 D CA 1.304 55.270 54.000 -0.055 0.000 0.826 264 D CB -0.296 40.406 40.800 -0.164 0.000 0.971 264 D HN 0.342 nan 8.370 nan 0.000 0.453 265 A N -0.017 122.829 122.820 0.044 0.000 2.015 265 A HA -0.165 4.136 4.320 -0.032 0.000 0.219 265 A C 2.114 179.800 177.584 0.170 0.000 1.163 265 A CA 1.480 53.569 52.037 0.086 0.000 0.646 265 A CB -0.663 18.354 19.000 0.028 0.000 0.806 265 A HN 0.397 nan 8.150 nan 0.000 0.448 266 Q N -0.700 119.230 119.800 0.217 0.000 2.297 266 Q HA -0.132 4.190 4.340 -0.032 0.000 0.204 266 Q C 1.598 177.639 176.000 0.069 0.000 0.962 266 Q CA 0.901 56.808 55.803 0.173 0.000 0.879 266 Q CB 0.014 28.807 28.738 0.091 0.000 0.947 266 Q HN 0.430 nan 8.270 nan 0.000 0.462 267 K N 0.805 121.238 120.400 0.056 0.000 1.975 267 K HA -0.056 4.245 4.320 -0.032 0.000 0.210 267 K C 2.155 178.777 176.600 0.035 0.000 1.041 267 K CA 0.935 57.241 56.287 0.031 0.000 0.942 267 K CB -0.603 31.912 32.500 0.024 0.000 0.729 267 K HN 0.260 nan 8.250 nan 0.000 0.439 268 I N 1.672 122.270 120.570 0.047 0.000 2.121 268 I HA -0.341 3.810 4.170 -0.032 0.000 0.243 268 I C 2.113 178.255 176.117 0.043 0.000 1.047 268 I CA 1.483 62.812 61.300 0.048 0.000 1.308 268 I CB -0.435 37.605 38.000 0.067 0.000 1.015 268 I HN 0.120 nan 8.210 nan 0.000 0.410 269 L N 0.218 121.477 121.223 0.061 0.000 2.633 269 L HA -0.113 4.208 4.340 -0.032 0.000 0.235 269 L C 0.936 177.819 176.870 0.023 0.000 1.163 269 L CA -0.115 54.756 54.840 0.052 0.000 0.859 269 L CB -0.653 41.466 42.059 0.100 0.000 0.973 269 L HN 0.488 nan 8.230 nan 0.000 0.451 270 C N 0.529 119.836 119.300 0.012 0.000 4.350 270 C HA -0.183 4.259 4.460 -0.032 0.000 0.302 270 C C 0.870 175.846 174.990 -0.024 0.000 1.390 270 C CA -0.185 58.827 59.018 -0.010 0.000 2.016 270 C CB -2.988 24.739 27.740 -0.022 0.000 1.271 270 C HN 0.352 nan 8.230 nan 0.000 0.760 271 I N 0.221 120.774 120.570 -0.027 0.000 2.577 271 I HA 0.684 4.835 4.170 -0.032 0.000 0.305 271 I C -0.003 176.063 176.117 -0.085 0.000 0.986 271 I CA 0.161 61.422 61.300 -0.064 0.000 1.189 271 I CB 1.797 39.743 38.000 -0.090 0.000 1.355 271 I HN 0.324 nan 8.210 nan 0.000 0.476 272 E N 3.449 123.584 120.200 -0.108 0.000 2.649 272 E HA 0.430 4.762 4.350 -0.032 0.000 0.308 272 E C -1.091 175.429 176.600 -0.135 0.000 1.017 272 E CA -0.407 55.922 56.400 -0.119 0.000 0.848 272 E CB 0.921 30.573 29.700 -0.081 0.000 1.240 272 E HN 0.547 nan 8.360 nan 0.000 0.421 273 K N 1.165 121.460 120.400 -0.175 0.000 2.583 273 K HA 0.902 5.204 4.320 -0.032 0.000 0.263 273 K C -0.423 175.989 176.600 -0.313 0.000 1.038 273 K CA 0.002 56.164 56.287 -0.208 0.000 1.031 273 K CB 1.202 33.589 32.500 -0.188 0.000 1.399 273 K HN 0.770 nan 8.250 nan 0.000 0.531 274 C N 0.503 119.592 119.300 -0.352 0.000 2.705 274 C HA 0.669 5.110 4.460 -0.032 0.000 0.369 274 C C -1.032 173.750 174.990 -0.346 0.000 1.069 274 C CA -1.214 57.544 59.018 -0.433 0.000 1.260 274 C CB -1.181 26.286 27.740 -0.456 0.000 1.764 274 C HN 0.677 nan 8.230 nan 0.000 0.469 275 F N 3.531 123.259 119.950 -0.370 0.000 2.418 275 F HA 0.431 4.939 4.527 -0.032 0.000 0.341 275 F C 1.043 176.569 175.800 -0.457 0.000 1.120 275 F CA 0.264 58.006 58.000 -0.430 0.000 1.232 275 F CB 1.407 40.010 39.000 -0.663 0.000 1.175 275 F HN 0.471 nan 8.300 nan 0.000 0.569 276 T N 3.956 118.443 114.554 -0.113 0.000 3.008 276 T HA 0.334 4.665 4.350 -0.032 0.000 0.328 276 T C -0.787 173.987 174.700 0.124 0.000 1.020 276 T CA -0.507 61.574 62.100 -0.031 0.000 1.043 276 T CB 0.128 69.055 68.868 0.100 0.000 1.010 276 T HN 0.252 nan 8.240 nan 0.000 0.466 277 F N 1.849 121.842 119.950 0.072 0.000 2.408 277 F HA 0.521 5.029 4.527 -0.032 0.000 0.344 277 F C 0.848 176.690 175.800 0.070 0.000 1.112 277 F CA -0.914 57.109 58.000 0.038 0.000 1.096 277 F CB 1.422 40.417 39.000 -0.008 0.000 1.129 277 F HN 0.267 nan 8.300 nan 0.000 0.486 278 T N 2.665 117.376 114.554 0.262 0.000 2.840 278 T HA 0.558 4.889 4.350 -0.032 0.000 0.287 278 T C -0.217 174.567 174.700 0.140 0.000 0.991 278 T CA -0.608 61.602 62.100 0.183 0.000 0.964 278 T CB 1.536 70.503 68.868 0.165 0.000 0.954 278 T HN 0.684 nan 8.240 nan 0.000 0.438 279 A N 2.672 125.572 122.820 0.133 0.000 2.271 279 A HA 0.784 5.085 4.320 -0.032 0.000 0.288 279 A C 0.717 178.371 177.584 0.117 0.000 1.094 279 A CA -0.646 51.455 52.037 0.107 0.000 0.828 279 A CB 0.354 19.418 19.000 0.106 0.000 1.091 279 A HN 0.870 nan 8.150 nan 0.000 0.493 280 S N -0.138 115.613 115.700 0.085 0.000 2.616 280 S HA 0.408 4.859 4.470 -0.032 0.000 0.277 280 S C 0.666 175.304 174.600 0.063 0.000 1.234 280 S CA 0.078 58.318 58.200 0.067 0.000 1.028 280 S CB 0.388 63.586 63.200 -0.004 0.000 0.988 280 S HN 1.341 nan 8.310 nan 0.000 0.522 281 F N 2.268 122.252 119.950 0.057 0.000 2.269 281 F HA 0.155 4.663 4.527 -0.032 0.000 0.301 281 F C 0.622 176.472 175.800 0.083 0.000 1.082 281 F CA 0.241 58.231 58.000 -0.017 0.000 1.360 281 F CB -1.099 37.664 39.000 -0.395 0.000 1.041 281 F HN 0.600 nan 8.300 nan 0.000 0.512 282 N N 1.812 120.087 118.700 -0.708 0.000 2.483 282 N HA 0.065 4.786 4.740 -0.032 0.000 0.264 282 N C -0.876 174.619 175.510 -0.024 0.000 1.197 282 N CA -0.055 52.674 53.050 -0.534 0.000 0.927 282 N CB 0.323 38.522 38.487 -0.481 0.000 1.065 282 N HN 0.140 nan 8.380 nan 0.000 0.461 283 R N 4.916 125.485 120.500 0.116 0.000 2.335 283 R HA 0.237 4.558 4.340 -0.032 0.000 0.302 283 R C -1.935 174.437 176.300 0.119 0.000 1.147 283 R CA -1.555 54.622 56.100 0.128 0.000 1.111 283 R CB 1.069 31.460 30.300 0.151 0.000 1.122 283 R HN 0.588 nan 8.270 nan 0.000 0.557 284 P HA -0.129 nan 4.420 nan 0.000 0.222 284 P C 0.742 178.098 177.300 0.094 0.000 1.147 284 P CA 1.024 64.192 63.100 0.113 0.000 0.790 284 P CB 0.301 32.057 31.700 0.095 0.000 0.780 285 N N -0.637 118.103 118.700 0.068 0.000 2.398 285 N HA -0.021 4.700 4.740 -0.032 0.000 0.188 285 N C 0.176 175.706 175.510 0.034 0.000 1.122 285 N CA 0.275 53.358 53.050 0.054 0.000 0.866 285 N CB -0.395 38.118 38.487 0.044 0.000 0.970 285 N HN 0.194 nan 8.380 nan 0.000 0.462 286 L N 0.965 122.180 121.223 -0.014 0.000 2.312 286 L HA 0.305 4.626 4.340 -0.032 0.000 0.281 286 L C -0.706 176.043 176.870 -0.203 0.000 1.070 286 L CA -1.113 53.641 54.840 -0.144 0.000 0.805 286 L CB 0.838 42.717 42.059 -0.300 0.000 1.174 286 L HN 0.017 nan 8.230 nan 0.000 0.434 287 Y N 3.044 123.196 120.300 -0.246 0.000 2.328 287 Y HA 0.401 4.931 4.550 -0.033 0.000 0.337 287 Y C -1.103 174.698 175.900 -0.165 0.000 1.008 287 Y CA -0.542 57.476 58.100 -0.137 0.000 1.129 287 Y CB 0.682 39.143 38.460 0.002 0.000 1.185 287 Y HN 0.308 nan 8.280 nan 0.000 0.476 288 Y N 4.627 124.649 120.300 -0.462 0.000 2.331 288 Y HA 0.455 4.986 4.550 -0.033 0.000 0.338 288 Y C -0.037 175.638 175.900 -0.375 0.000 0.992 288 Y CA -0.814 57.145 58.100 -0.235 0.000 1.121 288 Y CB 1.507 39.934 38.460 -0.055 0.000 1.184 288 Y HN 0.621 nan 8.280 nan 0.000 0.469 289 E N 1.789 122.018 120.200 0.048 0.000 2.356 289 E HA 0.740 5.071 4.350 -0.032 0.000 0.275 289 E C -1.997 174.624 176.600 0.035 0.000 0.904 289 E CA -0.788 55.623 56.400 0.017 0.000 0.757 289 E CB 2.210 31.998 29.700 0.145 0.000 1.232 289 E HN 0.407 nan 8.360 nan 0.000 0.442 290 V N 3.439 123.328 119.914 -0.041 0.000 2.540 290 V HA 0.576 4.677 4.120 -0.032 0.000 0.302 290 V C -0.284 175.767 176.094 -0.072 0.000 1.035 290 V CA -0.689 61.568 62.300 -0.071 0.000 0.873 290 V CB 1.670 33.402 31.823 -0.151 0.000 0.992 290 V HN 0.640 nan 8.190 nan 0.000 0.428 291 R N 1.941 122.369 120.500 -0.119 0.000 2.854 291 R HA 0.588 4.909 4.340 -0.032 0.000 0.271 291 R C -0.864 175.440 176.300 0.006 0.000 0.996 291 R CA -1.067 54.970 56.100 -0.105 0.000 0.961 291 R CB 1.961 32.098 30.300 -0.272 0.000 1.182 291 R HN 0.684 nan 8.270 nan 0.000 0.479 292 Q N 2.166 121.989 119.800 0.039 0.000 2.297 292 Q HA 0.047 4.368 4.340 -0.032 0.000 0.267 292 Q C -0.846 175.175 176.000 0.035 0.000 1.006 292 Q CA 0.313 56.140 55.803 0.040 0.000 0.896 292 Q CB 0.811 29.552 28.738 0.004 0.000 1.186 292 Q HN 0.349 nan 8.270 nan 0.000 0.392 293 K N 5.591 125.967 120.400 -0.040 0.000 2.297 293 K HA 0.346 4.648 4.320 -0.032 0.000 0.286 293 K C -2.289 174.138 176.600 -0.289 0.000 1.053 293 K CA -1.820 54.310 56.287 -0.262 0.000 0.940 293 K CB 0.550 32.901 32.500 -0.249 0.000 1.019 293 K HN 0.463 nan 8.250 nan 0.000 0.475 294 P HA -0.038 nan 4.420 nan 0.000 0.271 294 P C 0.253 177.476 177.300 -0.128 0.000 1.216 294 P CA -0.221 62.761 63.100 -0.197 0.000 0.776 294 P CB 1.492 33.098 31.700 -0.157 0.000 0.881 295 S N 2.852 118.510 115.700 -0.071 0.000 2.359 295 S HA -0.163 4.288 4.470 -0.032 0.000 0.224 295 S C 0.994 175.594 174.600 -0.001 0.000 1.035 295 S CA 0.908 59.087 58.200 -0.034 0.000 1.018 295 S CB -0.746 62.438 63.200 -0.027 0.000 0.876 295 S HN 0.563 nan 8.310 nan 0.000 0.448 296 N N 1.172 119.876 118.700 0.008 0.000 2.497 296 N HA 0.084 4.805 4.740 -0.032 0.000 0.271 296 N C 1.045 176.601 175.510 0.076 0.000 1.142 296 N CA 0.889 53.960 53.050 0.035 0.000 0.965 296 N CB 1.540 40.043 38.487 0.027 0.000 1.077 296 N HN 0.497 nan 8.380 nan 0.000 0.462 297 T N 0.335 114.943 114.554 0.090 0.000 3.014 297 T HA -0.003 4.329 4.350 -0.032 0.000 0.263 297 T C 1.663 176.429 174.700 0.111 0.000 1.078 297 T CA 1.429 63.610 62.100 0.135 0.000 1.135 297 T CB -0.306 68.632 68.868 0.117 0.000 0.895 297 T HN 0.529 nan 8.240 nan 0.000 0.480 298 E N 2.072 122.316 120.200 0.073 0.000 2.153 298 E HA -0.145 4.186 4.350 -0.032 0.000 0.194 298 E C 1.833 178.476 176.600 0.071 0.000 0.988 298 E CA 1.553 57.987 56.400 0.056 0.000 0.811 298 E CB -1.045 28.677 29.700 0.037 0.000 0.746 298 E HN 0.725 nan 8.360 nan 0.000 0.466 299 D N -0.856 119.595 120.400 0.086 0.000 2.162 299 D HA -0.018 4.603 4.640 -0.032 0.000 0.203 299 D C 1.646 178.044 176.300 0.163 0.000 0.967 299 D CA 0.520 54.575 54.000 0.091 0.000 0.840 299 D CB -0.354 40.482 40.800 0.059 0.000 0.972 299 D HN 0.388 nan 8.370 nan 0.000 0.482 300 F N 1.793 121.727 119.950 -0.025 0.000 2.146 300 F HA -0.115 4.403 4.527 -0.015 0.000 0.298 300 F C 1.940 177.713 175.800 -0.045 0.000 1.096 300 F CA 0.551 58.510 58.000 -0.067 0.000 1.275 300 F CB -0.414 38.526 39.000 -0.100 0.000 1.008 300 F HN -0.157 nan 8.300 nan 0.000 0.480 301 I N 0.410 121.029 120.570 0.083 0.000 2.454 301 I HA -0.252 3.899 4.170 -0.032 0.000 0.254 301 I C 2.365 178.494 176.117 0.021 0.000 1.156 301 I CA 1.129 62.406 61.300 -0.040 0.000 1.433 301 I CB -1.333 36.647 38.000 -0.034 0.000 1.082 301 I HN 0.290 nan 8.210 nan 0.000 0.432 302 E N 0.775 121.017 120.200 0.070 0.000 2.072 302 E HA -0.220 4.111 4.350 -0.032 0.000 0.191 302 E C 1.558 178.208 176.600 0.082 0.000 0.985 302 E CA 1.285 57.723 56.400 0.062 0.000 0.801 302 E CB 0.217 29.952 29.700 0.059 0.000 0.750 302 E HN 0.458 nan 8.360 nan 0.000 0.452 303 D N 0.505 120.987 120.400 0.137 0.000 2.117 303 D HA -0.131 4.490 4.640 -0.032 0.000 0.198 303 D C 1.975 178.371 176.300 0.160 0.000 0.982 303 D CA 0.697 54.795 54.000 0.163 0.000 0.828 303 D CB -0.305 40.644 40.800 0.248 0.000 0.967 303 D HN 0.248 nan 8.370 nan 0.000 0.464 304 I N 0.682 121.344 120.570 0.153 0.000 2.194 304 I HA -0.259 3.892 4.170 -0.032 0.000 0.246 304 I C 2.186 178.347 176.117 0.072 0.000 1.093 304 I CA 0.879 62.250 61.300 0.118 0.000 1.355 304 I CB -0.248 37.754 38.000 0.004 0.000 1.046 304 I HN -0.063 nan 8.210 nan 0.000 0.413 305 V N 0.609 120.551 119.914 0.045 0.000 2.548 305 V HA -0.215 3.886 4.120 -0.032 0.000 0.249 305 V C 2.363 178.467 176.094 0.016 0.000 1.055 305 V CA 1.538 63.854 62.300 0.026 0.000 1.065 305 V CB -0.652 31.180 31.823 0.016 0.000 0.681 305 V HN 0.384 nan 8.190 nan 0.000 0.462 306 K N -0.025 120.389 120.400 0.023 0.000 2.097 306 K HA -0.104 4.197 4.320 -0.032 0.000 0.206 306 K C 2.108 178.685 176.600 -0.039 0.000 1.049 306 K CA 1.300 57.588 56.287 0.001 0.000 0.933 306 K CB -0.270 32.241 32.500 0.019 0.000 0.717 306 K HN 0.369 nan 8.250 nan 0.000 0.442 307 L N 0.659 121.865 121.223 -0.029 0.000 2.005 307 L HA -0.173 4.148 4.340 -0.032 0.000 0.207 307 L C 2.389 179.171 176.870 -0.147 0.000 1.072 307 L CA 1.228 55.996 54.840 -0.120 0.000 0.744 307 L CB -0.383 41.688 42.059 0.021 0.000 0.895 307 L HN 0.154 nan 8.230 nan 0.000 0.433 308 I N -0.117 120.425 120.570 -0.046 0.000 2.315 308 I HA -0.241 3.910 4.170 -0.032 0.000 0.248 308 I C 1.982 178.097 176.117 -0.004 0.000 1.117 308 I CA 0.968 62.250 61.300 -0.029 0.000 1.404 308 I CB -0.315 37.696 38.000 0.017 0.000 1.071 308 I HN 0.330 nan 8.210 nan 0.000 0.419 309 N N 0.802 119.494 118.700 -0.013 0.000 2.376 309 N HA -0.020 4.701 4.740 -0.032 0.000 0.177 309 N C 1.477 176.963 175.510 -0.040 0.000 1.024 309 N CA 1.008 54.052 53.050 -0.010 0.000 0.893 309 N CB -0.234 38.252 38.487 -0.003 0.000 0.980 309 N HN 0.362 nan 8.380 nan 0.000 0.439 310 G N 1.691 110.440 108.800 -0.085 0.000 2.832 310 G HA2 -0.133 3.808 3.960 -0.032 0.000 0.187 310 G HA3 -0.133 3.808 3.960 -0.032 0.000 0.187 310 G C 1.238 176.030 174.900 -0.181 0.000 1.817 310 G CA 0.431 45.457 45.100 -0.122 0.000 0.896 310 G HN 0.337 nan 8.290 nan 0.000 0.453 311 R N -0.770 119.529 120.500 -0.335 0.000 2.189 311 R HA 0.058 4.379 4.340 -0.032 0.000 0.223 311 R C 1.730 177.810 176.300 -0.367 0.000 1.092 311 R CA 1.394 57.250 56.100 -0.405 0.000 0.989 311 R CB -0.525 29.439 30.300 -0.560 0.000 0.876 311 R HN 0.563 nan 8.270 nan 0.000 0.457 312 Y N 0.935 121.173 120.300 -0.102 0.000 2.457 312 Y HA 0.098 4.629 4.550 -0.031 0.000 0.263 312 Y C 0.477 176.365 175.900 -0.020 0.000 1.164 312 Y CA -0.667 57.372 58.100 -0.101 0.000 1.274 312 Y CB 0.536 38.777 38.460 -0.365 0.000 1.097 312 Y HN -0.165 nan 8.280 nan 0.000 0.523 313 K N 1.365 121.810 120.400 0.075 0.000 2.440 313 K HA 0.155 4.456 4.320 -0.032 0.000 0.275 313 K C 1.026 177.683 176.600 0.094 0.000 1.082 313 K CA 0.928 57.259 56.287 0.074 0.000 1.135 313 K CB -0.535 31.984 32.500 0.032 0.000 0.864 313 K HN 0.868 nan 8.250 nan 0.000 0.479 314 G N 2.594 111.461 108.800 0.111 0.000 2.175 314 G HA2 -0.229 3.712 3.960 -0.032 0.000 0.244 314 G HA3 -0.229 3.712 3.960 -0.032 0.000 0.244 314 G C -0.081 174.885 174.900 0.110 0.000 0.982 314 G CA 0.491 45.647 45.100 0.093 0.000 0.641 314 G HN 0.731 nan 8.290 nan 0.000 0.527 315 Q N 0.384 120.293 119.800 0.182 0.000 2.309 315 Q HA 0.628 4.949 4.340 -0.032 0.000 0.264 315 Q C -0.282 175.871 176.000 0.256 0.000 1.008 315 Q CA -0.483 55.442 55.803 0.204 0.000 0.853 315 Q CB 1.770 30.671 28.738 0.272 0.000 1.314 315 Q HN 0.203 nan 8.270 nan 0.000 0.448 316 S N 0.415 116.167 115.700 0.086 0.000 2.565 316 S HA 0.660 5.111 4.470 -0.032 0.000 0.276 316 S C -0.055 174.401 174.600 -0.240 0.000 1.326 316 S CA -0.390 57.794 58.200 -0.026 0.000 1.045 316 S CB 0.990 64.053 63.200 -0.228 0.000 0.918 316 S HN 0.722 nan 8.310 nan 0.000 0.505 317 G N 1.098 109.635 108.800 -0.438 0.000 2.687 317 G HA2 0.702 4.643 3.960 -0.032 0.000 0.291 317 G HA3 0.702 4.643 3.960 -0.032 0.000 0.291 317 G C -1.612 172.986 174.900 -0.504 0.000 1.420 317 G CA -0.712 43.663 45.100 -1.209 0.000 0.796 317 G HN 0.616 nan 8.290 nan 0.000 0.485 318 I N 0.062 120.300 120.570 -0.554 0.000 2.647 318 I HA 0.478 4.629 4.170 -0.032 0.000 0.295 318 I C -0.872 175.019 176.117 -0.378 0.000 1.078 318 I CA -0.794 60.231 61.300 -0.458 0.000 1.048 318 I CB 2.487 40.194 38.000 -0.488 0.000 1.239 318 I HN 0.198 nan 8.210 nan 0.000 0.421 319 I N 5.030 125.372 120.570 -0.380 0.000 2.406 319 I HA 0.340 4.491 4.170 -0.032 0.000 0.290 319 I C -1.105 174.792 176.117 -0.366 0.000 0.999 319 I CA -0.579 60.578 61.300 -0.239 0.000 1.124 319 I CB 1.525 39.477 38.000 -0.081 0.000 1.289 319 I HN 0.402 nan 8.210 nan 0.000 0.441 320 Y N 4.491 124.708 120.300 -0.139 0.000 2.320 320 Y HA 0.417 4.953 4.550 -0.023 0.000 0.334 320 Y C 0.307 176.228 175.900 0.035 0.000 1.055 320 Y CA -0.366 57.661 58.100 -0.120 0.000 1.143 320 Y CB 1.438 39.728 38.460 -0.283 0.000 1.193 320 Y HN 0.537 nan 8.280 nan 0.000 0.477 321 C N 3.143 122.589 119.300 0.242 0.000 2.630 321 C HA 0.253 4.694 4.460 -0.032 0.000 0.346 321 C C 1.408 176.573 174.990 0.291 0.000 1.245 321 C CA -0.801 58.362 59.018 0.242 0.000 1.804 321 C CB 1.026 28.810 27.740 0.074 0.000 2.279 321 C HN 0.987 nan 8.230 nan 0.000 0.498 322 F N 2.041 122.098 119.950 0.178 0.000 2.118 322 F HA 0.084 4.593 4.527 -0.032 0.000 0.293 322 F C 1.408 177.256 175.800 0.081 0.000 1.102 322 F CA 1.684 59.767 58.000 0.139 0.000 1.247 322 F CB -0.217 38.872 39.000 0.149 0.000 1.017 322 F HN 0.667 nan 8.300 nan 0.000 0.475 323 S N -0.869 114.747 115.700 -0.140 0.000 2.759 323 S HA 0.309 4.760 4.470 -0.032 0.000 0.310 323 S C 0.540 175.028 174.600 -0.186 0.000 1.123 323 S CA -0.636 57.392 58.200 -0.286 0.000 0.959 323 S CB 1.492 64.615 63.200 -0.129 0.000 1.172 323 S HN 0.390 nan 8.310 nan 0.000 0.539 324 Q N -0.007 119.637 119.800 -0.260 0.000 2.187 324 Q HA -0.007 4.314 4.340 -0.032 0.000 0.199 324 Q C 1.888 177.700 176.000 -0.313 0.000 0.957 324 Q CA 1.113 56.656 55.803 -0.433 0.000 0.857 324 Q CB -0.198 28.158 28.738 -0.637 0.000 0.929 324 Q HN 0.770 nan 8.270 nan 0.000 0.453 325 K N 0.672 120.967 120.400 -0.175 0.000 2.103 325 K HA -0.146 4.155 4.320 -0.032 0.000 0.204 325 K C 1.304 177.874 176.600 -0.050 0.000 1.052 325 K CA 1.393 57.625 56.287 -0.092 0.000 0.945 325 K CB 0.192 32.664 32.500 -0.047 0.000 0.722 325 K HN 0.031 nan 8.250 nan 0.000 0.443 326 D N -0.108 120.281 120.400 -0.019 0.000 2.104 326 D HA -0.171 4.450 4.640 -0.032 0.000 0.194 326 D C 1.860 178.109 176.300 -0.085 0.000 0.994 326 D CA 1.200 55.193 54.000 -0.012 0.000 0.830 326 D CB -0.500 40.346 40.800 0.077 0.000 0.959 326 D HN 0.140 nan 8.370 nan 0.000 0.452 327 S N -0.141 115.515 115.700 -0.074 0.000 2.380 327 S HA -0.238 4.213 4.470 -0.032 0.000 0.229 327 S C 1.718 176.286 174.600 -0.053 0.000 1.043 327 S CA 1.573 59.734 58.200 -0.064 0.000 1.038 327 S CB -0.081 63.114 63.200 -0.009 0.000 0.872 327 S HN 0.293 nan 8.310 nan 0.000 0.456 328 E N -0.200 119.978 120.200 -0.037 0.000 2.140 328 E HA -0.031 4.300 4.350 -0.032 0.000 0.191 328 E C 2.515 179.091 176.600 -0.041 0.000 0.973 328 E CA 0.583 56.971 56.400 -0.020 0.000 0.829 328 E CB -0.076 29.626 29.700 0.005 0.000 0.781 328 E HN 0.617 nan 8.360 nan 0.000 0.466 329 Q N 0.507 120.278 119.800 -0.049 0.000 2.020 329 Q HA -0.142 4.179 4.340 -0.032 0.000 0.202 329 Q C 2.441 178.397 176.000 -0.073 0.000 0.982 329 Q CA 1.405 57.179 55.803 -0.048 0.000 0.838 329 Q CB -0.194 28.524 28.738 -0.032 0.000 0.899 329 Q HN 0.131 nan 8.270 nan 0.000 0.423 330 V N 1.154 120.995 119.914 -0.122 0.000 2.278 330 V HA -0.336 3.765 4.120 -0.032 0.000 0.251 330 V C 2.290 178.313 176.094 -0.118 0.000 1.062 330 V CA 2.368 64.568 62.300 -0.166 0.000 1.038 330 V CB -1.066 30.576 31.823 -0.303 0.000 0.646 330 V HN 0.496 nan 8.190 nan 0.000 0.447 331 T N -0.299 114.196 114.554 -0.099 0.000 2.684 331 T HA -0.189 4.142 4.350 -0.032 0.000 0.267 331 T C 1.885 176.553 174.700 -0.053 0.000 1.036 331 T CA 1.761 63.818 62.100 -0.071 0.000 1.148 331 T CB -0.332 68.500 68.868 -0.060 0.000 0.863 331 T HN 0.310 nan 8.240 nan 0.000 0.436 332 V N 1.303 121.189 119.914 -0.048 0.000 2.427 332 V HA -0.137 3.964 4.120 -0.032 0.000 0.248 332 V C 2.674 178.745 176.094 -0.038 0.000 1.051 332 V CA 1.638 63.916 62.300 -0.037 0.000 1.048 332 V CB -0.639 31.167 31.823 -0.029 0.000 0.666 332 V HN 0.435 nan 8.190 nan 0.000 0.456 333 S N -0.040 115.633 115.700 -0.045 0.000 2.402 333 S HA -0.020 4.431 4.470 -0.032 0.000 0.229 333 S C 1.851 176.426 174.600 -0.042 0.000 1.021 333 S CA 1.211 59.386 58.200 -0.042 0.000 0.974 333 S CB -0.209 62.963 63.200 -0.047 0.000 0.800 333 S HN 0.478 nan 8.310 nan 0.000 0.484 334 L N 1.103 122.297 121.223 -0.048 0.000 2.072 334 L HA -0.101 4.220 4.340 -0.032 0.000 0.205 334 L C 2.653 179.496 176.870 -0.044 0.000 1.079 334 L CA 1.129 55.945 54.840 -0.039 0.000 0.752 334 L CB -0.682 41.357 42.059 -0.032 0.000 0.906 334 L HN 0.322 nan 8.230 nan 0.000 0.436 335 Q N 0.123 119.894 119.800 -0.048 0.000 2.135 335 Q HA -0.184 4.137 4.340 -0.032 0.000 0.204 335 Q C 1.773 177.737 176.000 -0.060 0.000 0.981 335 Q CA 1.317 57.083 55.803 -0.062 0.000 0.856 335 Q CB -0.138 28.571 28.738 -0.049 0.000 0.902 335 Q HN 0.444 nan 8.270 nan 0.000 0.425 336 N N 0.082 118.755 118.700 -0.044 0.000 2.512 336 N HA -0.035 4.686 4.740 -0.032 0.000 0.183 336 N C 0.594 176.084 175.510 -0.034 0.000 1.073 336 N CA 0.781 53.810 53.050 -0.035 0.000 0.911 336 N CB 0.252 38.723 38.487 -0.026 0.000 0.964 336 N HN 0.230 nan 8.380 nan 0.000 0.447 337 L N -1.565 119.635 121.223 -0.038 0.000 3.066 337 L HA 0.359 4.680 4.340 -0.032 0.000 0.265 337 L C 1.031 177.874 176.870 -0.044 0.000 1.232 337 L CA -0.175 54.645 54.840 -0.032 0.000 1.031 337 L CB 0.151 42.197 42.059 -0.021 0.000 1.379 337 L HN 0.058 nan 8.230 nan 0.000 0.563 338 G N 0.475 109.232 108.800 -0.073 0.000 2.179 338 G HA2 -0.237 3.704 3.960 -0.032 0.000 0.260 338 G HA3 -0.237 3.704 3.960 -0.032 0.000 0.260 338 G C 0.331 175.141 174.900 -0.151 0.000 0.977 338 G CA -0.238 44.795 45.100 -0.112 0.000 0.641 338 G HN 0.199 nan 8.290 nan 0.000 0.533 339 I N 1.037 121.547 120.570 -0.099 0.000 2.575 339 I HA 0.254 4.405 4.170 -0.032 0.000 0.285 339 I C 0.650 176.699 176.117 -0.113 0.000 1.085 339 I CA -0.794 60.471 61.300 -0.059 0.000 1.403 339 I CB 0.283 38.290 38.000 0.012 0.000 1.409 339 I HN 0.091 nan 8.210 nan 0.000 0.557 340 H N 4.236 123.331 119.070 0.041 0.000 3.109 340 H HA 0.525 5.058 4.556 -0.038 0.000 0.266 340 H C 0.081 175.436 175.328 0.045 0.000 1.334 340 H CA -0.070 56.002 56.048 0.040 0.000 1.456 340 H CB 0.371 30.161 29.762 0.046 0.000 1.587 340 H HN 0.755 nan 8.280 nan 0.000 0.500 341 A N 2.613 125.491 122.820 0.096 0.000 2.413 341 A HA 0.806 5.107 4.320 -0.032 0.000 0.307 341 A C 0.015 177.605 177.584 0.010 0.000 1.087 341 A CA -0.338 51.727 52.037 0.046 0.000 0.750 341 A CB 1.553 20.558 19.000 0.008 0.000 1.296 341 A HN 0.656 nan 8.150 nan 0.000 0.423 342 G N -0.431 108.350 108.800 -0.031 0.000 2.620 342 G HA2 0.736 4.677 3.960 -0.032 0.000 0.301 342 G HA3 0.736 4.677 3.960 -0.032 0.000 0.301 342 G C -0.449 174.390 174.900 -0.102 0.000 1.347 342 G CA 0.115 45.186 45.100 -0.049 0.000 0.971 342 G HN 1.482 nan 8.290 nan 0.000 0.488 343 A N 0.398 123.173 122.820 -0.076 0.000 2.316 343 A HA 0.753 5.054 4.320 -0.032 0.000 0.284 343 A C -1.428 176.121 177.584 -0.060 0.000 1.115 343 A CA -0.530 51.466 52.037 -0.068 0.000 0.812 343 A CB 0.843 19.829 19.000 -0.024 0.000 1.064 343 A HN 1.015 nan 8.150 nan 0.000 0.489 344 Y N 2.020 122.206 120.300 -0.189 0.000 2.315 344 Y HA 0.527 5.035 4.550 -0.069 0.000 0.324 344 Y C -0.488 175.388 175.900 -0.039 0.000 1.062 344 Y CA -0.341 57.645 58.100 -0.189 0.000 1.159 344 Y CB 1.419 39.697 38.460 -0.304 0.000 1.145 344 Y HN 1.081 nan 8.280 nan 0.000 0.442 345 H N 2.060 121.033 119.070 -0.162 0.000 3.014 345 H HA 0.652 5.154 4.556 -0.091 0.000 0.337 345 H C -0.227 175.011 175.328 -0.150 0.000 1.320 345 H CA -0.598 55.414 56.048 -0.059 0.000 1.128 345 H CB 1.067 30.809 29.762 -0.034 0.000 1.862 345 H HN 0.447 nan 8.280 nan 0.000 0.536 346 A N 0.692 123.576 122.820 0.107 0.000 2.178 346 A HA -0.145 4.156 4.320 -0.032 0.000 0.218 346 A C 0.880 178.460 177.584 -0.007 0.000 1.157 346 A CA 1.546 53.594 52.037 0.018 0.000 0.689 346 A CB -0.967 18.065 19.000 0.053 0.000 0.787 346 A HN 0.717 nan 8.150 nan 0.000 0.465 347 N N -0.317 118.449 118.700 0.111 0.000 2.455 347 N HA 0.390 5.111 4.740 -0.032 0.000 0.258 347 N C -0.527 174.926 175.510 -0.095 0.000 1.158 347 N CA -0.016 53.078 53.050 0.073 0.000 0.893 347 N CB 0.057 38.675 38.487 0.219 0.000 1.173 347 N HN 0.417 nan 8.380 nan 0.000 0.503 348 L N -0.862 120.204 121.223 -0.262 0.000 2.298 348 L HA 0.514 4.835 4.340 -0.032 0.000 0.268 348 L C 0.504 177.273 176.870 -0.167 0.000 1.010 348 L CA -1.218 53.468 54.840 -0.256 0.000 0.812 348 L CB 0.884 42.710 42.059 -0.389 0.000 1.331 348 L HN 0.038 nan 8.230 nan 0.000 0.450 349 E N 0.908 121.030 120.200 -0.129 0.000 2.390 349 E HA 0.088 4.419 4.350 -0.032 0.000 0.261 349 E C -1.739 174.803 176.600 -0.096 0.000 1.076 349 E CA -1.666 54.681 56.400 -0.090 0.000 0.905 349 E CB 0.656 30.318 29.700 -0.063 0.000 0.984 349 E HN 0.284 nan 8.360 nan 0.000 0.427 350 P HA -0.176 nan 4.420 nan 0.000 0.217 350 P C 0.653 177.932 177.300 -0.035 0.000 1.148 350 P CA 1.432 64.502 63.100 -0.050 0.000 0.828 350 P CB 0.408 32.091 31.700 -0.029 0.000 0.783 351 E N -0.692 119.488 120.200 -0.034 0.000 2.028 351 E HA -0.146 4.185 4.350 -0.032 0.000 0.190 351 E C 1.818 178.405 176.600 -0.022 0.000 0.984 351 E CA 1.117 57.505 56.400 -0.019 0.000 0.800 351 E CB -0.978 28.711 29.700 -0.019 0.000 0.758 351 E HN 0.220 nan 8.360 nan 0.000 0.448 352 D N 1.029 121.399 120.400 -0.050 0.000 2.154 352 D HA -0.216 4.405 4.640 -0.032 0.000 0.190 352 D C 1.720 177.985 176.300 -0.059 0.000 1.003 352 D CA 1.344 55.305 54.000 -0.065 0.000 0.849 352 D CB -0.260 40.471 40.800 -0.115 0.000 0.942 352 D HN 0.111 nan 8.370 nan 0.000 0.446 353 K N -0.082 120.252 120.400 -0.110 0.000 2.000 353 K HA -0.151 4.150 4.320 -0.032 0.000 0.218 353 K C 2.295 178.983 176.600 0.147 0.000 1.053 353 K CA 1.896 58.127 56.287 -0.093 0.000 0.946 353 K CB -0.462 31.940 32.500 -0.163 0.000 0.723 353 K HN 0.101 nan 8.250 nan 0.000 0.446 354 T N 0.362 114.989 114.554 0.121 0.000 2.699 354 T HA -0.173 4.158 4.350 -0.032 0.000 0.268 354 T C 1.978 176.768 174.700 0.150 0.000 1.036 354 T CA 1.897 64.096 62.100 0.165 0.000 1.147 354 T CB -0.418 68.510 68.868 0.099 0.000 0.862 354 T HN 0.294 nan 8.240 nan 0.000 0.446 355 T N 1.307 115.916 114.554 0.091 0.000 2.833 355 T HA -0.052 4.279 4.350 -0.032 0.000 0.269 355 T C 2.046 176.807 174.700 0.101 0.000 1.054 355 T CA 0.671 62.814 62.100 0.072 0.000 1.135 355 T CB -0.336 68.554 68.868 0.037 0.000 0.869 355 T HN 0.139 nan 8.240 nan 0.000 0.466 356 V N 0.539 120.533 119.914 0.134 0.000 2.255 356 V HA -0.134 3.968 4.120 -0.032 0.000 0.243 356 V C 2.243 178.487 176.094 0.250 0.000 1.038 356 V CA 1.990 64.386 62.300 0.160 0.000 1.008 356 V CB -0.714 31.204 31.823 0.158 0.000 0.645 356 V HN 0.513 nan 8.190 nan 0.000 0.449 357 H N 0.702 119.910 119.070 0.228 0.000 2.431 357 H HA -0.225 4.308 4.556 -0.037 0.000 0.297 357 H C 2.353 177.834 175.328 0.255 0.000 1.115 357 H CA 2.434 58.648 56.048 0.277 0.000 1.277 357 H CB -0.182 29.745 29.762 0.275 0.000 1.372 357 H HN 0.325 nan 8.280 nan 0.000 0.516 358 R N 0.486 121.043 120.500 0.095 0.000 2.062 358 R HA -0.077 4.245 4.340 -0.032 0.000 0.229 358 R C 2.104 178.419 176.300 0.024 0.000 1.128 358 R CA 1.544 57.639 56.100 -0.009 0.000 0.960 358 R CB -0.004 30.306 30.300 0.017 0.000 0.855 358 R HN 0.282 nan 8.270 nan 0.000 0.432 359 K N -0.667 119.780 120.400 0.078 0.000 2.147 359 K HA -0.199 4.103 4.320 -0.032 0.000 0.205 359 K C 1.736 178.404 176.600 0.113 0.000 1.049 359 K CA 1.481 57.811 56.287 0.071 0.000 0.936 359 K CB -0.265 32.278 32.500 0.072 0.000 0.722 359 K HN 0.303 nan 8.250 nan 0.000 0.446 360 W N 1.679 122.965 121.300 -0.025 0.000 2.381 360 W HA -0.120 4.542 4.660 0.003 0.000 0.301 360 W C 2.069 178.564 176.519 -0.041 0.000 1.205 360 W CA 1.310 58.643 57.345 -0.021 0.000 1.285 360 W CB -0.243 29.230 29.460 0.022 0.000 1.133 360 W HN -0.133 nan 8.180 nan 0.000 0.521 361 S N -0.035 115.657 115.700 -0.014 0.000 2.423 361 S HA -0.088 4.363 4.470 -0.032 0.000 0.231 361 S C 1.756 176.238 174.600 -0.195 0.000 1.014 361 S CA 1.226 59.303 58.200 -0.205 0.000 0.965 361 S CB -0.543 62.551 63.200 -0.175 0.000 0.785 361 S HN 0.332 nan 8.310 nan 0.000 0.495 362 A N 0.889 123.635 122.820 -0.124 0.000 2.275 362 A HA 0.229 4.530 4.320 -0.032 0.000 0.212 362 A C 0.683 178.201 177.584 -0.110 0.000 1.201 362 A CA 0.009 51.984 52.037 -0.102 0.000 0.843 362 A CB -0.066 18.896 19.000 -0.064 0.000 0.873 362 A HN 0.427 nan 8.150 nan 0.000 0.492 363 N N -0.545 118.070 118.700 -0.142 0.000 2.925 363 N HA -0.166 4.555 4.740 -0.032 0.000 0.244 363 N C 0.425 175.883 175.510 -0.087 0.000 1.000 363 N CA 1.257 54.225 53.050 -0.136 0.000 0.895 363 N CB -1.445 36.964 38.487 -0.131 0.000 1.119 363 N HN 0.800 nan 8.380 nan 0.000 0.569 364 E N 0.156 120.317 120.200 -0.066 0.000 2.418 364 E HA 0.089 4.420 4.350 -0.032 0.000 0.197 364 E C 0.497 177.057 176.600 -0.067 0.000 1.026 364 E CA 0.672 57.025 56.400 -0.078 0.000 0.862 364 E CB 0.462 30.132 29.700 -0.051 0.000 0.799 364 E HN 0.455 nan 8.360 nan 0.000 0.518 365 I N 0.693 121.276 120.570 0.022 0.000 2.533 365 I HA 0.049 4.200 4.170 -0.032 0.000 0.290 365 I C 0.847 177.071 176.117 0.179 0.000 1.056 365 I CA -0.362 61.011 61.300 0.120 0.000 1.057 365 I CB 2.208 40.324 38.000 0.194 0.000 1.240 365 I HN -0.102 nan 8.210 nan 0.000 0.423 366 Q N 4.090 124.006 119.800 0.192 0.000 2.163 366 Q HA 0.082 4.403 4.340 -0.032 0.000 0.198 366 Q C -0.333 175.840 176.000 0.287 0.000 0.954 366 Q CA 1.097 57.023 55.803 0.204 0.000 0.851 366 Q CB 0.699 29.563 28.738 0.211 0.000 0.928 366 Q HN 0.576 nan 8.270 nan 0.000 0.459 367 V N 0.417 120.480 119.914 0.248 0.000 2.760 367 V HA 0.423 4.525 4.120 -0.032 0.000 0.309 367 V C -0.658 175.381 176.094 -0.092 0.000 1.077 367 V CA -1.000 61.374 62.300 0.122 0.000 0.910 367 V CB 1.847 33.740 31.823 0.117 0.000 1.008 367 V HN -0.187 nan 8.190 nan 0.000 0.424 368 V N 4.171 123.846 119.914 -0.399 0.000 2.398 368 V HA 0.490 4.591 4.120 -0.032 0.000 0.286 368 V C -0.177 175.589 176.094 -0.546 0.000 1.026 368 V CA -0.528 61.387 62.300 -0.643 0.000 0.868 368 V CB 1.974 33.007 31.823 -1.317 0.000 0.982 368 V HN 0.691 nan 8.190 nan 0.000 0.443 369 V N 4.745 124.428 119.914 -0.387 0.000 2.347 369 V HA 0.855 4.956 4.120 -0.032 0.000 0.280 369 V C 0.310 176.244 176.094 -0.266 0.000 1.021 369 V CA -0.150 61.972 62.300 -0.296 0.000 0.847 369 V CB 1.081 32.791 31.823 -0.187 0.000 0.990 369 V HN 1.023 nan 8.190 nan 0.000 0.444 370 A N 3.641 126.300 122.820 -0.267 0.000 2.566 370 A HA 0.935 5.236 4.320 -0.032 0.000 0.292 370 A C 0.004 177.660 177.584 0.120 0.000 1.112 370 A CA -0.246 51.730 52.037 -0.102 0.000 0.707 370 A CB 1.994 20.832 19.000 -0.271 0.000 1.302 370 A HN 0.796 nan 8.150 nan 0.000 0.409 371 T N -1.723 112.953 114.554 0.203 0.000 2.849 371 T HA 0.433 4.764 4.350 -0.032 0.000 0.276 371 T C 1.339 176.209 174.700 0.283 0.000 0.971 371 T CA 0.211 62.440 62.100 0.215 0.000 0.949 371 T CB 0.405 69.346 68.868 0.121 0.000 1.093 371 T HN 1.768 nan 8.240 nan 0.000 0.545 372 V N -1.144 118.862 119.914 0.154 0.000 2.828 372 V HA -0.003 4.098 4.120 -0.032 0.000 0.260 372 V C 2.787 178.959 176.094 0.129 0.000 1.101 372 V CA 1.569 63.918 62.300 0.082 0.000 1.123 372 V CB -2.184 29.639 31.823 -0.001 0.000 0.704 372 V HN 1.022 nan 8.190 nan 0.000 0.493 373 A N -0.020 122.910 122.820 0.183 0.000 2.032 373 A HA -0.125 4.176 4.320 -0.032 0.000 0.221 373 A C 1.358 179.099 177.584 0.262 0.000 1.165 373 A CA 1.621 53.791 52.037 0.221 0.000 0.645 373 A CB -0.743 18.421 19.000 0.272 0.000 0.807 373 A HN 0.759 nan 8.150 nan 0.000 0.453 374 F N 0.128 120.114 119.950 0.061 0.000 2.351 374 F HA 0.532 5.071 4.527 0.021 0.000 0.362 374 F C 0.997 176.720 175.800 -0.129 0.000 1.131 374 F CA -0.004 57.845 58.000 -0.251 0.000 1.187 374 F CB 0.416 39.120 39.000 -0.494 0.000 1.434 374 F HN 0.027 nan 8.300 nan 0.000 0.553 375 G N 5.145 113.712 108.800 -0.388 0.000 2.920 375 G HA2 0.029 3.970 3.960 -0.032 0.000 0.215 375 G HA3 0.029 3.970 3.960 -0.032 0.000 0.215 375 G C 0.079 174.797 174.900 -0.303 0.000 1.523 375 G CA -0.299 44.632 45.100 -0.282 0.000 0.667 375 G HN 0.466 nan 8.290 nan 0.000 1.029 376 M N 1.791 121.254 119.600 -0.230 0.000 2.239 376 M HA 0.445 4.906 4.480 -0.032 0.000 0.348 376 M C 1.298 177.473 176.300 -0.209 0.000 1.239 376 M CA 1.752 56.954 55.300 -0.162 0.000 1.114 376 M CB 0.827 33.371 32.600 -0.093 0.000 1.641 376 M HN 1.013 nan 8.290 nan 0.000 0.453 377 G N 4.405 113.125 108.800 -0.133 0.000 2.194 377 G HA2 -0.176 3.765 3.960 -0.032 0.000 0.236 377 G HA3 -0.176 3.765 3.960 -0.032 0.000 0.236 377 G C -0.102 174.748 174.900 -0.084 0.000 0.987 377 G CA -0.118 44.922 45.100 -0.099 0.000 0.635 377 G HN 0.644 nan 8.290 nan 0.000 0.520 378 I N 2.509 122.990 120.570 -0.148 0.000 2.471 378 I HA 0.367 4.518 4.170 -0.032 0.000 0.286 378 I C 0.375 176.501 176.117 0.015 0.000 1.079 378 I CA 0.203 61.454 61.300 -0.082 0.000 1.398 378 I CB 1.015 38.893 38.000 -0.204 0.000 1.403 378 I HN 0.377 nan 8.210 nan 0.000 0.530 379 D N 3.720 124.165 120.400 0.075 0.000 2.712 379 D HA 0.052 4.673 4.640 -0.032 0.000 0.300 379 D C 0.188 176.509 176.300 0.035 0.000 1.521 379 D CA -0.498 53.530 54.000 0.047 0.000 0.790 379 D CB -0.151 40.670 40.800 0.035 0.000 1.155 379 D HN 0.320 nan 8.370 nan 0.000 0.456 380 K N 1.634 122.065 120.400 0.051 0.000 2.383 380 K HA 0.186 4.487 4.320 -0.032 0.000 0.286 380 K C -1.511 175.060 176.600 -0.048 0.000 1.051 380 K CA -1.227 55.029 56.287 -0.052 0.000 0.974 380 K CB 1.247 33.629 32.500 -0.196 0.000 0.968 380 K HN -0.155 nan 8.250 nan 0.000 0.475 381 P HA -0.081 nan 4.420 nan 0.000 0.220 381 P C -0.355 176.915 177.300 -0.050 0.000 1.152 381 P CA 0.889 63.964 63.100 -0.041 0.000 0.812 381 P CB 0.166 31.842 31.700 -0.039 0.000 0.792 382 D N -0.728 119.619 120.400 -0.088 0.000 2.894 382 D HA 0.066 4.687 4.640 -0.032 0.000 0.273 382 D C -0.357 175.884 176.300 -0.099 0.000 1.328 382 D CA -0.696 53.255 54.000 -0.082 0.000 0.845 382 D CB -0.686 40.062 40.800 -0.087 0.000 1.072 382 D HN -0.110 nan 8.370 nan 0.000 0.484 383 V N 1.730 121.595 119.914 -0.081 0.000 2.397 383 V HA 0.100 4.202 4.120 -0.032 0.000 0.262 383 V C 1.561 177.616 176.094 -0.064 0.000 1.047 383 V CA -0.285 61.968 62.300 -0.078 0.000 1.003 383 V CB 0.707 32.527 31.823 -0.006 0.000 1.037 383 V HN 0.201 nan 8.190 nan 0.000 0.480 384 R N 3.812 124.276 120.500 -0.060 0.000 2.210 384 R HA 0.174 4.495 4.340 -0.032 0.000 0.203 384 R C 0.195 176.512 176.300 0.027 0.000 1.010 384 R CA 0.628 56.743 56.100 0.025 0.000 1.008 384 R CB 0.178 30.549 30.300 0.119 0.000 0.923 384 R HN 0.722 nan 8.270 nan 0.000 0.469 385 F N -2.565 117.263 119.950 -0.204 0.000 2.619 385 F HA 0.623 5.129 4.527 -0.037 0.000 0.308 385 F C -1.063 174.683 175.800 -0.091 0.000 1.097 385 F CA -1.478 56.361 58.000 -0.267 0.000 0.953 385 F CB 1.458 40.019 39.000 -0.733 0.000 1.287 385 F HN -0.407 nan 8.300 nan 0.000 0.446 386 V N 4.459 124.417 119.914 0.074 0.000 2.482 386 V HA 0.472 4.573 4.120 -0.032 0.000 0.295 386 V C -0.422 175.838 176.094 0.276 0.000 1.026 386 V CA -0.568 61.780 62.300 0.081 0.000 0.856 386 V CB 1.591 33.471 31.823 0.095 0.000 1.001 386 V HN 0.772 nan 8.190 nan 0.000 0.424 387 I N 3.777 124.518 120.570 0.285 0.000 2.441 387 I HA 0.467 4.618 4.170 -0.032 0.000 0.295 387 I C -0.607 175.729 176.117 0.365 0.000 0.994 387 I CA -0.619 60.928 61.300 0.413 0.000 1.144 387 I CB 1.772 40.051 38.000 0.465 0.000 1.314 387 I HN 0.606 nan 8.210 nan 0.000 0.445 388 H N 4.294 123.661 119.070 0.494 0.000 2.581 388 H HA 0.190 4.733 4.556 -0.022 0.000 0.308 388 H C 0.729 176.397 175.328 0.567 0.000 1.040 388 H CA -0.085 56.269 56.048 0.510 0.000 1.231 388 H CB 0.772 30.836 29.762 0.502 0.000 1.396 388 H HN 0.487 nan 8.280 nan 0.000 0.467 389 H N 2.083 121.416 119.070 0.438 0.000 2.428 389 H HA 0.104 4.657 4.556 -0.005 0.000 0.296 389 H C -0.183 175.403 175.328 0.429 0.000 1.062 389 H CA 0.715 56.992 56.048 0.382 0.000 1.350 389 H CB 0.789 30.654 29.762 0.172 0.000 1.403 389 H HN 0.421 nan 8.280 nan 0.000 0.533 390 S N 0.044 116.024 115.700 0.466 0.000 2.632 390 S HA 0.354 4.805 4.470 -0.032 0.000 0.289 390 S C -0.166 174.670 174.600 0.393 0.000 1.115 390 S CA -0.890 57.519 58.200 0.350 0.000 0.889 390 S CB 2.397 65.784 63.200 0.312 0.000 1.116 390 S HN 0.381 nan 8.310 nan 0.000 0.486 391 M N 0.788 120.553 119.600 0.275 0.000 2.232 391 M HA 0.458 4.919 4.480 -0.032 0.000 0.321 391 M C 0.066 176.498 176.300 0.219 0.000 1.101 391 M CA 0.036 55.457 55.300 0.202 0.000 1.181 391 M CB -0.020 32.646 32.600 0.109 0.000 1.432 391 M HN 0.335 nan 8.290 nan 0.000 0.457 392 S N 0.768 116.560 115.700 0.153 0.000 2.608 392 S HA 0.126 4.577 4.470 -0.032 0.000 0.261 392 S C 0.928 175.587 174.600 0.099 0.000 1.314 392 S CA -0.578 57.716 58.200 0.156 0.000 0.992 392 S CB 0.967 64.251 63.200 0.139 0.000 0.935 392 S HN 0.826 nan 8.310 nan 0.000 0.564 393 K N -0.427 120.032 120.400 0.099 0.000 2.400 393 K HA 0.101 4.403 4.320 -0.032 0.000 0.194 393 K C 0.274 176.894 176.600 0.033 0.000 1.033 393 K CA 0.337 56.669 56.287 0.074 0.000 1.021 393 K CB 0.027 32.579 32.500 0.088 0.000 0.808 393 K HN 0.466 nan 8.250 nan 0.000 0.505 394 S N -1.157 114.554 115.700 0.019 0.000 2.588 394 S HA 0.288 4.739 4.470 -0.032 0.000 0.269 394 S C 0.511 175.091 174.600 -0.032 0.000 1.157 394 S CA -1.037 57.160 58.200 -0.005 0.000 0.824 394 S CB 1.163 64.367 63.200 0.006 0.000 1.126 394 S HN -0.071 nan 8.310 nan 0.000 0.464 395 M N 0.962 120.510 119.600 -0.087 0.000 2.213 395 M HA -0.041 4.420 4.480 -0.032 0.000 0.263 395 M C 1.474 177.787 176.300 0.020 0.000 1.062 395 M CA 1.721 56.927 55.300 -0.158 0.000 1.105 395 M CB -1.600 30.745 32.600 -0.425 0.000 1.385 395 M HN 0.829 nan 8.290 nan 0.000 0.417 396 E N 0.285 120.512 120.200 0.045 0.000 2.106 396 E HA -0.120 4.211 4.350 -0.032 0.000 0.192 396 E C 1.729 178.404 176.600 0.125 0.000 0.984 396 E CA 0.923 57.383 56.400 0.100 0.000 0.806 396 E CB -0.364 29.336 29.700 -0.000 0.000 0.750 396 E HN 0.407 nan 8.360 nan 0.000 0.458 397 N N -0.433 118.309 118.700 0.070 0.000 2.142 397 N HA -0.142 4.579 4.740 -0.032 0.000 0.186 397 N C 1.483 177.023 175.510 0.050 0.000 1.023 397 N CA 0.811 53.889 53.050 0.048 0.000 0.852 397 N CB -0.351 38.157 38.487 0.035 0.000 0.998 397 N HN 0.252 nan 8.380 nan 0.000 0.424 398 Y N -0.048 120.219 120.300 -0.056 0.000 2.145 398 Y HA -0.282 4.248 4.550 -0.033 0.000 0.286 398 Y C 2.385 178.270 175.900 -0.025 0.000 1.145 398 Y CA 1.541 59.575 58.100 -0.109 0.000 1.148 398 Y CB -0.517 37.796 38.460 -0.245 0.000 0.981 398 Y HN 0.154 nan 8.280 nan 0.000 0.507 399 Y N 1.144 121.399 120.300 -0.076 0.000 2.165 399 Y HA -0.375 4.158 4.550 -0.029 0.000 0.286 399 Y C 2.718 178.568 175.900 -0.083 0.000 1.155 399 Y CA 2.350 60.390 58.100 -0.100 0.000 1.164 399 Y CB -0.453 38.005 38.460 -0.003 0.000 0.978 399 Y HN 0.385 nan 8.280 nan 0.000 0.513 400 Q N -0.136 119.597 119.800 -0.112 0.000 2.187 400 Q HA -0.153 4.168 4.340 -0.032 0.000 0.199 400 Q C 1.805 177.689 176.000 -0.193 0.000 0.957 400 Q CA 1.406 57.106 55.803 -0.171 0.000 0.857 400 Q CB -0.075 28.662 28.738 -0.002 0.000 0.929 400 Q HN 0.626 nan 8.270 nan 0.000 0.453 401 E N 0.632 120.716 120.200 -0.192 0.000 2.028 401 E HA -0.158 4.173 4.350 -0.032 0.000 0.191 401 E C 2.158 178.724 176.600 -0.057 0.000 0.988 401 E CA 1.685 57.978 56.400 -0.178 0.000 0.799 401 E CB 0.027 29.562 29.700 -0.274 0.000 0.755 401 E HN 0.500 nan 8.360 nan 0.000 0.447 402 S N 0.111 115.686 115.700 -0.209 0.000 2.402 402 S HA -0.077 4.374 4.470 -0.032 0.000 0.229 402 S C 2.111 176.639 174.600 -0.120 0.000 1.021 402 S CA 0.921 59.030 58.200 -0.151 0.000 0.974 402 S CB -0.536 62.433 63.200 -0.386 0.000 0.800 402 S HN 0.288 nan 8.310 nan 0.000 0.484 403 G N 0.944 109.600 108.800 -0.240 0.000 2.653 403 G HA2 -0.048 3.893 3.960 -0.032 0.000 0.212 403 G HA3 -0.048 3.893 3.960 -0.032 0.000 0.212 403 G C 1.444 176.279 174.900 -0.108 0.000 1.138 403 G CA -0.038 44.921 45.100 -0.236 0.000 0.782 403 G HN 0.554 nan 8.290 nan 0.000 0.535 404 R N -0.272 120.202 120.500 -0.043 0.000 2.276 404 R HA 0.327 4.648 4.340 -0.032 0.000 0.196 404 R C 1.406 177.718 176.300 0.020 0.000 0.961 404 R CA 0.218 56.323 56.100 0.008 0.000 1.024 404 R CB 0.243 30.578 30.300 0.059 0.000 0.940 404 R HN 0.289 nan 8.270 nan 0.000 0.480 405 A N 0.344 123.165 122.820 0.000 0.000 2.351 405 A HA 0.476 4.777 4.320 -0.032 0.000 0.257 405 A C 0.843 178.422 177.584 -0.008 0.000 1.087 405 A CA 0.245 52.278 52.037 -0.007 0.000 0.798 405 A CB 0.050 19.043 19.000 -0.011 0.000 1.033 405 A HN 0.383 nan 8.150 nan 0.000 0.488 406 G N 1.200 109.997 108.800 -0.005 0.000 2.338 406 G HA2 -0.236 3.705 3.960 -0.032 0.000 0.296 406 G HA3 -0.236 3.705 3.960 -0.032 0.000 0.296 406 G C 0.698 175.601 174.900 0.005 0.000 1.040 406 G CA 0.475 45.576 45.100 0.002 0.000 1.004 406 G HN 0.751 nan 8.290 nan 0.000 0.509 407 R N 0.034 120.535 120.500 0.002 0.000 2.280 407 R HA -0.015 4.306 4.340 -0.032 0.000 0.207 407 R C 1.754 178.058 176.300 0.007 0.000 1.043 407 R CA 1.315 57.419 56.100 0.007 0.000 1.006 407 R CB -0.030 30.274 30.300 0.007 0.000 0.885 407 R HN 0.711 nan 8.270 nan 0.000 0.467 408 D N -0.486 119.915 120.400 0.003 0.000 2.328 408 D HA -0.044 4.577 4.640 -0.032 0.000 0.226 408 D C 0.028 176.335 176.300 0.012 0.000 1.066 408 D CA -0.055 53.947 54.000 0.004 0.000 0.861 408 D CB 0.078 40.875 40.800 -0.004 0.000 0.912 408 D HN -0.080 nan 8.370 nan 0.000 0.521 409 D N -1.319 119.091 120.400 0.017 0.000 2.792 409 D HA -0.147 4.475 4.640 -0.032 0.000 0.192 409 D C -0.069 176.246 176.300 0.026 0.000 1.007 409 D CA 0.814 54.828 54.000 0.024 0.000 1.020 409 D CB -0.822 39.992 40.800 0.024 0.000 1.089 409 D HN 0.332 nan 8.370 nan 0.000 0.438 410 M N 0.415 120.028 119.600 0.022 0.000 2.291 410 M HA 0.143 4.604 4.480 -0.032 0.000 0.324 410 M C 0.917 177.237 176.300 0.033 0.000 1.148 410 M CA -0.299 55.017 55.300 0.027 0.000 1.104 410 M CB 0.657 33.271 32.600 0.023 0.000 1.483 410 M HN -0.223 nan 8.290 nan 0.000 0.467 411 K N 1.045 121.469 120.400 0.040 0.000 2.524 411 K HA 0.442 4.743 4.320 -0.032 0.000 0.279 411 K C -0.341 176.293 176.600 0.057 0.000 0.993 411 K CA 0.308 56.625 56.287 0.050 0.000 1.030 411 K CB -0.326 32.206 32.500 0.052 0.000 0.891 411 K HN 0.841 nan 8.250 nan 0.000 0.488 412 A N 3.312 126.168 122.820 0.060 0.000 2.609 412 A HA 0.613 4.914 4.320 -0.032 0.000 0.291 412 A C -1.710 175.925 177.584 0.086 0.000 1.096 412 A CA -0.842 51.235 52.037 0.067 0.000 0.684 412 A CB 1.511 20.532 19.000 0.034 0.000 1.282 412 A HN 0.730 nan 8.150 nan 0.000 0.412 413 D N -0.113 120.357 120.400 0.116 0.000 2.350 413 D HA 0.587 5.208 4.640 -0.032 0.000 0.245 413 D C -1.170 175.234 176.300 0.173 0.000 1.036 413 D CA 0.049 54.165 54.000 0.193 0.000 0.848 413 D CB 1.735 42.712 40.800 0.294 0.000 1.307 413 D HN 0.501 nan 8.370 nan 0.000 0.469 414 C N 2.521 121.935 119.300 0.190 0.000 2.356 414 C HA 0.546 4.987 4.460 -0.032 0.000 0.324 414 C C 0.021 175.212 174.990 0.335 0.000 1.167 414 C CA -0.713 58.448 59.018 0.238 0.000 1.420 414 C CB -0.714 27.127 27.740 0.169 0.000 2.036 414 C HN 0.411 nan 8.230 nan 0.000 0.435 415 I N 3.762 124.549 120.570 0.362 0.000 2.436 415 I HA 0.483 4.634 4.170 -0.032 0.000 0.289 415 I C -0.460 175.845 176.117 0.314 0.000 1.010 415 I CA -0.409 61.065 61.300 0.290 0.000 1.098 415 I CB 1.462 39.600 38.000 0.229 0.000 1.266 415 I HN 0.498 nan 8.210 nan 0.000 0.434 416 L N 6.981 128.322 121.223 0.198 0.000 2.325 416 L HA 0.513 4.834 4.340 -0.032 0.000 0.281 416 L C -1.392 175.528 176.870 0.083 0.000 1.004 416 L CA -0.551 54.429 54.840 0.233 0.000 0.823 416 L CB 1.111 43.248 42.059 0.130 0.000 1.236 416 L HN 0.458 nan 8.230 nan 0.000 0.415 417 Y N 4.460 124.924 120.300 0.273 0.000 2.350 417 Y HA 0.215 4.747 4.550 -0.030 0.000 0.340 417 Y C -0.478 175.528 175.900 0.176 0.000 1.006 417 Y CA 0.016 58.223 58.100 0.178 0.000 1.166 417 Y CB 0.856 39.411 38.460 0.159 0.000 1.168 417 Y HN 0.444 nan 8.280 nan 0.000 0.502 418 Y N 3.090 123.457 120.300 0.112 0.000 2.328 418 Y HA 0.713 5.243 4.550 -0.033 0.000 0.337 418 Y C -0.180 175.747 175.900 0.044 0.000 1.008 418 Y CA -1.638 56.496 58.100 0.057 0.000 1.129 418 Y CB 1.245 39.713 38.460 0.013 0.000 1.185 418 Y HN 0.635 nan 8.280 nan 0.000 0.476 419 G N 5.366 114.036 108.800 -0.217 0.000 2.662 419 G HA2 0.256 4.197 3.960 -0.032 0.000 0.302 419 G HA3 0.256 4.197 3.960 -0.032 0.000 0.302 419 G C -0.352 174.401 174.900 -0.245 0.000 1.389 419 G CA -0.655 44.272 45.100 -0.288 0.000 0.998 419 G HN 0.739 nan 8.290 nan 0.000 0.502 420 F N 2.884 122.622 119.950 -0.354 0.000 2.043 420 F HA -0.120 4.388 4.527 -0.032 0.000 0.297 420 F C 2.438 178.256 175.800 0.029 0.000 1.118 420 F CA 2.888 60.798 58.000 -0.150 0.000 1.202 420 F CB -0.328 38.630 39.000 -0.070 0.000 0.965 420 F HN 0.484 nan 8.300 nan 0.000 0.482 421 G N -0.769 108.059 108.800 0.046 0.000 2.501 421 G HA2 -0.246 3.696 3.960 -0.032 0.000 0.220 421 G HA3 -0.246 3.696 3.960 -0.032 0.000 0.220 421 G C 1.298 176.169 174.900 -0.049 0.000 1.114 421 G CA 1.001 46.112 45.100 0.019 0.000 0.757 421 G HN 0.376 nan 8.290 nan 0.000 0.559 422 D N 0.378 120.715 120.400 -0.104 0.000 2.269 422 D HA -0.006 4.615 4.640 -0.032 0.000 0.208 422 D C 2.476 178.650 176.300 -0.210 0.000 0.963 422 D CA 0.127 54.028 54.000 -0.166 0.000 0.864 422 D CB 0.059 40.800 40.800 -0.098 0.000 0.936 422 D HN 0.380 nan 8.370 nan 0.000 0.505 423 I N 0.055 120.447 120.570 -0.296 0.000 2.208 423 I HA -0.279 3.872 4.170 -0.032 0.000 0.245 423 I C 1.818 177.632 176.117 -0.506 0.000 1.097 423 I CA 1.150 62.164 61.300 -0.476 0.000 1.363 423 I CB -0.223 37.252 38.000 -0.875 0.000 1.051 423 I HN -0.077 nan 8.210 nan 0.000 0.413 424 F N 0.131 119.983 119.950 -0.163 0.000 2.512 424 F HA 0.049 4.557 4.527 -0.033 0.000 0.296 424 F C 2.543 178.289 175.800 -0.089 0.000 1.110 424 F CA 0.395 58.328 58.000 -0.112 0.000 1.446 424 F CB -0.384 38.518 39.000 -0.162 0.000 1.092 424 F HN -0.171 nan 8.300 nan 0.000 0.554 425 R N 0.586 121.063 120.500 -0.039 0.000 2.073 425 R HA -0.119 4.202 4.340 -0.032 0.000 0.234 425 R C 2.163 178.428 176.300 -0.058 0.000 1.134 425 R CA 1.665 57.683 56.100 -0.136 0.000 0.952 425 R CB -0.672 29.340 30.300 -0.481 0.000 0.850 425 R HN 0.329 nan 8.270 nan 0.000 0.433 426 I N 0.060 120.570 120.570 -0.099 0.000 2.202 426 I HA -0.237 3.914 4.170 -0.032 0.000 0.242 426 I C 2.514 178.676 176.117 0.076 0.000 1.091 426 I CA 0.821 62.161 61.300 0.066 0.000 1.368 426 I CB -0.374 37.654 38.000 0.046 0.000 1.058 426 I HN 0.104 nan 8.210 nan 0.000 0.410 427 S N 0.611 116.342 115.700 0.051 0.000 2.380 427 S HA -0.267 4.184 4.470 -0.032 0.000 0.229 427 S C 2.264 176.917 174.600 0.089 0.000 1.050 427 S CA 2.369 60.637 58.200 0.113 0.000 1.100 427 S CB -0.247 63.083 63.200 0.216 0.000 0.984 427 S HN 0.421 nan 8.310 nan 0.000 0.434 428 S N 0.888 116.650 115.700 0.105 0.000 2.383 428 S HA -0.108 4.343 4.470 -0.032 0.000 0.229 428 S C 1.841 176.419 174.600 -0.037 0.000 1.030 428 S CA 1.558 59.753 58.200 -0.008 0.000 1.002 428 S CB -0.381 62.834 63.200 0.025 0.000 0.829 428 S HN 0.573 nan 8.310 nan 0.000 0.467 429 M N 1.709 121.344 119.600 0.059 0.000 2.213 429 M HA -0.076 4.385 4.480 -0.032 0.000 0.263 429 M C 1.587 177.897 176.300 0.018 0.000 1.062 429 M CA 1.444 56.787 55.300 0.071 0.000 1.105 429 M CB -0.126 32.579 32.600 0.176 0.000 1.385 429 M HN 0.303 nan 8.290 nan 0.000 0.417 430 V N -2.532 117.382 119.914 -0.001 0.000 3.421 430 V HA 0.094 4.195 4.120 -0.032 0.000 0.316 430 V C 1.599 177.646 176.094 -0.078 0.000 1.347 430 V CA 0.086 62.371 62.300 -0.024 0.000 1.183 430 V CB -0.677 31.143 31.823 -0.005 0.000 1.092 430 V HN 0.289 nan 8.190 nan 0.000 0.433 431 V N 1.168 120.993 119.914 -0.147 0.000 2.688 431 V HA -0.163 3.938 4.120 -0.032 0.000 0.256 431 V C 2.124 178.154 176.094 -0.107 0.000 1.084 431 V CA 2.392 64.545 62.300 -0.245 0.000 1.103 431 V CB -0.118 31.447 31.823 -0.429 0.000 0.688 431 V HN 0.619 nan 8.190 nan 0.000 0.480 432 M N -0.928 118.642 119.600 -0.049 0.000 2.441 432 M HA 0.235 4.696 4.480 -0.032 0.000 0.244 432 M C 0.634 176.919 176.300 -0.024 0.000 1.122 432 M CA 0.268 55.555 55.300 -0.021 0.000 1.041 432 M CB -0.285 32.313 32.600 -0.003 0.000 1.438 432 M HN 0.352 nan 8.290 nan 0.000 0.484 433 E N 0.913 121.095 120.200 -0.030 0.000 2.289 433 E HA 0.041 4.372 4.350 -0.032 0.000 0.278 433 E C 0.446 177.027 176.600 -0.032 0.000 1.032 433 E CA -0.202 56.182 56.400 -0.027 0.000 0.854 433 E CB 0.831 30.516 29.700 -0.025 0.000 1.046 433 E HN 0.078 nan 8.360 nan 0.000 0.409 434 N N 1.386 120.069 118.700 -0.028 0.000 2.331 434 N HA -0.116 4.606 4.740 -0.032 0.000 0.180 434 N C 0.920 176.409 175.510 -0.034 0.000 1.019 434 N CA 0.708 53.742 53.050 -0.028 0.000 0.881 434 N CB 0.407 38.878 38.487 -0.026 0.000 0.972 434 N HN 0.342 nan 8.380 nan 0.000 0.435 435 V N -3.721 116.169 119.914 -0.039 0.000 3.085 435 V HA 0.542 4.643 4.120 -0.032 0.000 0.345 435 V C 1.612 177.671 176.094 -0.059 0.000 1.397 435 V CA 0.114 62.384 62.300 -0.050 0.000 1.165 435 V CB 0.221 32.017 31.823 -0.046 0.000 1.153 435 V HN 0.050 nan 8.190 nan 0.000 0.495 436 G N 0.773 109.539 108.800 -0.056 0.000 2.446 436 G HA2 -0.301 3.641 3.960 -0.032 0.000 0.217 436 G HA3 -0.301 3.641 3.960 -0.032 0.000 0.217 436 G C 1.298 176.141 174.900 -0.096 0.000 1.168 436 G CA 1.322 46.387 45.100 -0.058 0.000 0.771 436 G HN 0.577 nan 8.290 nan 0.000 0.551 437 Q N -0.358 119.357 119.800 -0.142 0.000 2.119 437 Q HA -0.120 4.201 4.340 -0.032 0.000 0.201 437 Q C 2.511 178.261 176.000 -0.417 0.000 0.972 437 Q CA 1.430 57.053 55.803 -0.300 0.000 0.847 437 Q CB -0.220 28.340 28.738 -0.296 0.000 0.903 437 Q HN 0.681 nan 8.270 nan 0.000 0.433 438 Q N 0.297 119.953 119.800 -0.240 0.000 2.050 438 Q HA -0.197 4.124 4.340 -0.032 0.000 0.202 438 Q C 1.813 177.770 176.000 -0.071 0.000 0.980 438 Q CA 1.430 57.138 55.803 -0.159 0.000 0.840 438 Q CB 0.092 28.779 28.738 -0.086 0.000 0.898 438 Q HN 0.277 nan 8.270 nan 0.000 0.424 439 K N 0.228 120.595 120.400 -0.053 0.000 2.148 439 K HA -0.144 4.157 4.320 -0.032 0.000 0.204 439 K C 2.187 178.796 176.600 0.015 0.000 1.050 439 K CA 0.763 57.048 56.287 -0.002 0.000 0.942 439 K CB -0.173 32.322 32.500 -0.008 0.000 0.724 439 K HN 0.197 nan 8.250 nan 0.000 0.446 440 L N 0.557 121.776 121.223 -0.007 0.000 2.017 440 L HA -0.184 4.137 4.340 -0.032 0.000 0.208 440 L C 1.995 178.972 176.870 0.178 0.000 1.073 440 L CA 1.646 56.516 54.840 0.050 0.000 0.745 440 L CB -0.596 41.483 42.059 0.032 0.000 0.894 440 L HN 0.196 nan 8.230 nan 0.000 0.432 441 Y N -0.485 119.801 120.300 -0.024 0.000 2.403 441 Y HA -0.219 4.312 4.550 -0.033 0.000 0.291 441 Y C 2.417 178.306 175.900 -0.019 0.000 1.143 441 Y CA 0.587 58.671 58.100 -0.027 0.000 1.257 441 Y CB -0.068 38.383 38.460 -0.017 0.000 0.984 441 Y HN 0.403 nan 8.280 nan 0.000 0.550 442 E N 0.007 120.297 120.200 0.151 0.000 2.047 442 E HA -0.248 4.083 4.350 -0.032 0.000 0.191 442 E C 2.043 178.646 176.600 0.006 0.000 0.987 442 E CA 1.297 57.761 56.400 0.106 0.000 0.799 442 E CB -0.139 29.677 29.700 0.193 0.000 0.752 442 E HN 0.283 nan 8.360 nan 0.000 0.449 443 M N 0.412 119.992 119.600 -0.034 0.000 2.213 443 M HA -0.115 4.346 4.480 -0.032 0.000 0.263 443 M C 1.922 178.172 176.300 -0.084 0.000 1.062 443 M CA 1.171 56.404 55.300 -0.110 0.000 1.105 443 M CB 0.045 32.585 32.600 -0.100 0.000 1.385 443 M HN -0.050 nan 8.290 nan 0.000 0.417 444 V N -1.011 118.875 119.914 -0.047 0.000 2.358 444 V HA -0.216 3.885 4.120 -0.032 0.000 0.246 444 V C 2.387 178.400 176.094 -0.136 0.000 1.047 444 V CA 1.880 64.116 62.300 -0.107 0.000 1.035 444 V CB -0.791 30.989 31.823 -0.072 0.000 0.658 444 V HN 0.524 nan 8.190 nan 0.000 0.452 445 S N -1.179 114.483 115.700 -0.064 0.000 2.374 445 S HA -0.282 4.169 4.470 -0.032 0.000 0.227 445 S C 1.870 176.427 174.600 -0.072 0.000 1.037 445 S CA 2.242 60.410 58.200 -0.053 0.000 1.024 445 S CB -0.435 62.764 63.200 -0.002 0.000 0.861 445 S HN 0.757 nan 8.310 nan 0.000 0.456 446 Y N 0.839 121.012 120.300 -0.212 0.000 2.242 446 Y HA -0.176 4.355 4.550 -0.032 0.000 0.291 446 Y C 2.362 178.082 175.900 -0.301 0.000 1.137 446 Y CA 1.229 59.179 58.100 -0.251 0.000 1.181 446 Y CB -0.514 37.768 38.460 -0.296 0.000 0.989 446 Y HN 0.296 nan 8.280 nan 0.000 0.527 447 C N 0.676 119.786 119.300 -0.315 0.000 2.448 447 C HA -0.097 4.344 4.460 -0.032 0.000 0.280 447 C C 2.383 177.084 174.990 -0.481 0.000 1.398 447 C CA 0.729 59.414 59.018 -0.556 0.000 1.774 447 C CB -0.830 26.311 27.740 -0.997 0.000 1.888 447 C HN 0.598 nan 8.230 nan 0.000 0.519 448 Q N 0.468 120.070 119.800 -0.330 0.000 2.389 448 Q HA 0.062 4.383 4.340 -0.032 0.000 0.204 448 Q C 0.526 176.435 176.000 -0.151 0.000 0.944 448 Q CA 0.356 56.059 55.803 -0.166 0.000 0.908 448 Q CB -0.267 28.429 28.738 -0.070 0.000 1.002 448 Q HN 0.615 nan 8.270 nan 0.000 0.493 449 N N 1.666 120.235 118.700 -0.218 0.000 2.458 449 N HA 0.060 4.781 4.740 -0.032 0.000 0.270 449 N C 0.492 175.862 175.510 -0.233 0.000 1.102 449 N CA 0.085 53.004 53.050 -0.219 0.000 0.967 449 N CB 0.778 39.122 38.487 -0.239 0.000 1.078 449 N HN 0.203 nan 8.380 nan 0.000 0.471 450 I N 0.661 121.091 120.570 -0.233 0.000 3.936 450 I HA 0.221 4.372 4.170 -0.032 0.000 0.330 450 I C 0.430 176.392 176.117 -0.260 0.000 1.509 450 I CA -0.157 61.023 61.300 -0.199 0.000 1.126 450 I CB 0.101 38.029 38.000 -0.121 0.000 1.115 450 I HN 0.335 nan 8.210 nan 0.000 0.424 451 S N -0.930 114.583 115.700 -0.312 0.000 2.658 451 S HA 0.299 4.750 4.470 -0.032 0.000 0.277 451 S C 0.576 175.105 174.600 -0.120 0.000 1.078 451 S CA -0.413 57.619 58.200 -0.279 0.000 1.124 451 S CB 0.200 63.001 63.200 -0.666 0.000 1.016 451 S HN 0.189 nan 8.310 nan 0.000 0.543 452 K N 1.432 121.753 120.400 -0.131 0.000 2.185 452 K HA 0.330 4.631 4.320 -0.032 0.000 0.271 452 K C -0.054 176.509 176.600 -0.061 0.000 1.013 452 K CA -0.347 55.897 56.287 -0.071 0.000 0.943 452 K CB 1.265 33.721 32.500 -0.072 0.000 0.998 452 K HN 0.411 nan 8.250 nan 0.000 0.468 453 C N 3.637 122.931 119.300 -0.010 0.000 2.538 453 C HA -0.003 4.438 4.460 -0.032 0.000 0.408 453 C C 1.975 176.928 174.990 -0.062 0.000 1.421 453 C CA -0.297 58.719 59.018 -0.003 0.000 1.642 453 C CB -0.413 27.365 27.740 0.063 0.000 2.553 453 C HN 0.747 nan 8.230 nan 0.000 0.604 454 R N 3.583 124.036 120.500 -0.079 0.000 2.105 454 R HA -0.094 4.227 4.340 -0.032 0.000 0.239 454 R C 2.245 178.448 176.300 -0.161 0.000 1.135 454 R CA 1.607 57.640 56.100 -0.113 0.000 0.967 454 R CB -0.465 29.770 30.300 -0.107 0.000 0.861 454 R HN 0.766 nan 8.270 nan 0.000 0.442 455 R N 0.054 120.450 120.500 -0.174 0.000 2.120 455 R HA -0.048 4.273 4.340 -0.032 0.000 0.234 455 R C 2.318 178.342 176.300 -0.461 0.000 1.123 455 R CA 0.964 56.856 56.100 -0.347 0.000 0.975 455 R CB -0.287 29.768 30.300 -0.409 0.000 0.866 455 R HN -0.011 nan 8.270 nan 0.000 0.446 456 V N 1.207 120.962 119.914 -0.266 0.000 2.307 456 V HA -0.216 3.885 4.120 -0.032 0.000 0.245 456 V C 2.144 178.173 176.094 -0.108 0.000 1.045 456 V CA 1.621 63.837 62.300 -0.140 0.000 1.024 456 V CB -0.278 31.561 31.823 0.026 0.000 0.651 456 V HN 0.293 nan 8.190 nan 0.000 0.449 457 L N -1.434 119.732 121.223 -0.094 0.000 2.131 457 L HA -0.218 4.103 4.340 -0.032 0.000 0.210 457 L C 2.419 179.224 176.870 -0.109 0.000 1.092 457 L CA 1.582 56.395 54.840 -0.045 0.000 0.759 457 L CB -0.440 41.634 42.059 0.026 0.000 0.903 457 L HN 0.327 nan 8.230 nan 0.000 0.435 458 M N -0.736 118.700 119.600 -0.274 0.000 2.123 458 M HA -0.098 4.363 4.480 -0.032 0.000 0.263 458 M C 2.401 178.394 176.300 -0.513 0.000 1.069 458 M CA 1.629 56.629 55.300 -0.499 0.000 1.133 458 M CB -0.196 31.918 32.600 -0.810 0.000 1.356 458 M HN 0.273 nan 8.290 nan 0.000 0.415 459 A N -0.367 122.167 122.820 -0.477 0.000 2.131 459 A HA -0.208 4.093 4.320 -0.032 0.000 0.220 459 A C 1.858 179.450 177.584 0.013 0.000 1.158 459 A CA 1.417 53.331 52.037 -0.205 0.000 0.665 459 A CB -0.644 18.379 19.000 0.039 0.000 0.795 459 A HN 0.610 nan 8.150 nan 0.000 0.460 460 Q N -1.844 117.972 119.800 0.027 0.000 2.230 460 Q HA -0.139 4.182 4.340 -0.032 0.000 0.202 460 Q C 1.674 177.735 176.000 0.102 0.000 0.963 460 Q CA 1.273 57.123 55.803 0.079 0.000 0.866 460 Q CB -0.111 28.676 28.738 0.081 0.000 0.931 460 Q HN 0.855 nan 8.270 nan 0.000 0.452 461 H N -1.621 117.473 119.070 0.040 0.000 2.482 461 H HA -0.005 4.532 4.556 -0.031 0.000 0.286 461 H C 0.481 175.852 175.328 0.072 0.000 1.017 461 H CA 0.927 57.019 56.048 0.072 0.000 1.322 461 H CB 0.396 30.230 29.762 0.120 0.000 1.426 461 H HN 0.130 nan 8.280 nan 0.000 0.546 462 F N -0.155 119.733 119.950 -0.102 0.000 2.695 462 F HA 0.150 4.657 4.527 -0.033 0.000 0.303 462 F C 0.497 176.277 175.800 -0.034 0.000 1.091 462 F CA -0.100 57.836 58.000 -0.107 0.000 1.300 462 F CB 0.148 39.026 39.000 -0.204 0.000 1.071 462 F HN -0.054 nan 8.300 nan 0.000 0.578 463 D N 1.947 122.428 120.400 0.136 0.000 2.697 463 D HA -0.259 4.362 4.640 -0.032 0.000 0.238 463 D C 0.184 176.578 176.300 0.157 0.000 1.152 463 D CA 0.647 54.709 54.000 0.104 0.000 0.666 463 D CB -0.735 40.095 40.800 0.050 0.000 1.037 463 D HN 0.546 nan 8.370 nan 0.000 0.423 464 E N -1.065 119.262 120.200 0.212 0.000 2.243 464 E HA 0.532 4.863 4.350 -0.032 0.000 0.260 464 E C 0.086 176.841 176.600 0.259 0.000 0.985 464 E CA -0.913 55.645 56.400 0.264 0.000 0.858 464 E CB 1.306 31.243 29.700 0.396 0.000 1.210 464 E HN -0.021 nan 8.360 nan 0.000 0.411 465 V N 2.506 122.569 119.914 0.249 0.000 2.584 465 V HA 0.137 4.238 4.120 -0.032 0.000 0.319 465 V C -0.126 176.100 176.094 0.221 0.000 1.363 465 V CA -0.672 61.745 62.300 0.194 0.000 1.518 465 V CB -0.734 31.160 31.823 0.119 0.000 1.514 465 V HN 0.528 nan 8.190 nan 0.000 0.553 466 W N 2.289 123.644 121.300 0.093 0.000 2.210 466 W HA 0.312 4.954 4.660 -0.030 0.000 0.330 466 W C 0.206 176.760 176.519 0.057 0.000 1.334 466 W CA 0.536 57.930 57.345 0.082 0.000 1.227 466 W CB 0.514 30.048 29.460 0.123 0.000 1.178 466 W HN 0.533 nan 8.180 nan 0.000 0.560 467 N N 2.161 120.561 118.700 -0.500 0.000 2.419 467 N HA 0.407 5.128 4.740 -0.032 0.000 0.277 467 N C 0.826 176.121 175.510 -0.358 0.000 1.006 467 N CA 0.310 53.167 53.050 -0.322 0.000 0.923 467 N CB 1.366 39.686 38.487 -0.277 0.000 1.140 467 N HN 0.623 nan 8.380 nan 0.000 0.488 468 S N -0.320 115.368 115.700 -0.021 0.000 2.474 468 S HA 0.204 4.655 4.470 -0.032 0.000 0.235 468 S C 1.583 176.287 174.600 0.174 0.000 0.997 468 S CA 1.757 60.067 58.200 0.183 0.000 0.949 468 S CB -0.213 63.092 63.200 0.175 0.000 0.766 468 S HN 1.113 nan 8.310 nan 0.000 0.517 469 E N 0.187 120.419 120.200 0.054 0.000 2.451 469 E HA 0.707 5.039 4.350 -0.032 0.000 0.194 469 E C 1.425 178.063 176.600 0.064 0.000 1.027 469 E CA 0.524 56.968 56.400 0.072 0.000 0.914 469 E CB -0.693 29.029 29.700 0.037 0.000 1.054 469 E HN 0.737 nan 8.360 nan 0.000 0.461 470 A N -0.645 122.208 122.820 0.055 0.000 2.081 470 A HA 0.077 4.378 4.320 -0.032 0.000 0.214 470 A C 2.321 180.048 177.584 0.240 0.000 1.158 470 A CA 0.860 52.909 52.037 0.020 0.000 0.724 470 A CB -0.950 17.830 19.000 -0.367 0.000 0.826 470 A HN 0.678 nan 8.150 nan 0.000 0.463 471 C N 0.166 119.695 119.300 0.382 0.000 2.385 471 C HA -0.182 4.260 4.460 -0.032 0.000 0.275 471 C C 0.843 175.959 174.990 0.211 0.000 1.207 471 C CA 1.566 60.778 59.018 0.323 0.000 1.760 471 C CB -1.233 26.672 27.740 0.275 0.000 2.051 471 C HN 0.718 nan 8.230 nan 0.000 0.467 472 N N 0.006 118.803 118.700 0.163 0.000 2.746 472 N HA -0.161 4.561 4.740 -0.032 0.000 0.250 472 N C -0.184 175.404 175.510 0.131 0.000 1.055 472 N CA 1.221 54.345 53.050 0.125 0.000 0.699 472 N CB -1.596 36.954 38.487 0.106 0.000 0.919 472 N HN 0.825 nan 8.380 nan 0.000 0.548 473 K N -1.351 119.132 120.400 0.138 0.000 3.148 473 K HA -0.210 4.091 4.320 -0.032 0.000 0.267 473 K C 0.420 177.143 176.600 0.205 0.000 0.996 473 K CA 0.853 57.231 56.287 0.152 0.000 0.737 473 K CB -0.657 31.917 32.500 0.124 0.000 1.308 473 K HN 0.353 nan 8.250 nan 0.000 0.470 474 M N -0.499 119.228 119.600 0.211 0.000 2.589 474 M HA 0.084 4.545 4.480 -0.032 0.000 0.344 474 M C 0.471 176.842 176.300 0.119 0.000 1.168 474 M CA -0.062 55.398 55.300 0.267 0.000 0.956 474 M CB -0.155 32.575 32.600 0.217 0.000 1.370 474 M HN 0.443 nan 8.290 nan 0.000 0.518 475 C N -1.861 117.461 119.300 0.037 0.000 3.044 475 C HA 0.635 5.076 4.460 -0.032 0.000 0.315 475 C C 1.580 176.486 174.990 -0.139 0.000 1.320 475 C CA -0.629 58.261 59.018 -0.215 0.000 1.582 475 C CB 1.584 29.301 27.740 -0.038 0.000 2.039 475 C HN 0.567 nan 8.230 nan 0.000 0.466 476 D N 1.526 121.799 120.400 -0.212 0.000 2.117 476 D HA -0.178 4.443 4.640 -0.032 0.000 0.197 476 D C 1.124 177.453 176.300 0.048 0.000 0.987 476 D CA 1.767 55.778 54.000 0.018 0.000 0.829 476 D CB -0.693 40.120 40.800 0.021 0.000 0.961 476 D HN 0.601 nan 8.370 nan 0.000 0.460 477 N N -0.210 118.491 118.700 0.001 0.000 2.309 477 N HA -0.069 4.652 4.740 -0.032 0.000 0.182 477 N C 1.530 177.082 175.510 0.071 0.000 1.018 477 N CA 0.591 53.658 53.050 0.029 0.000 0.876 477 N CB -0.561 37.910 38.487 -0.026 0.000 0.972 477 N HN 0.319 nan 8.380 nan 0.000 0.434 478 C N -0.846 118.497 119.300 0.073 0.000 2.539 478 C HA 0.129 4.570 4.460 -0.032 0.000 0.268 478 C C 2.307 177.362 174.990 0.109 0.000 1.395 478 C CA -0.232 58.844 59.018 0.097 0.000 1.757 478 C CB -1.105 26.699 27.740 0.107 0.000 1.851 478 C HN 0.516 nan 8.230 nan 0.000 0.545 479 C N -0.265 119.107 119.300 0.121 0.000 2.912 479 C HA 0.106 4.547 4.460 -0.032 0.000 0.274 479 C C 1.182 176.227 174.990 0.092 0.000 1.248 479 C CA -0.296 58.794 59.018 0.120 0.000 1.694 479 C CB -1.000 26.839 27.740 0.165 0.000 2.024 479 C HN 0.549 nan 8.230 nan 0.000 0.605 480 K N 1.708 122.164 120.400 0.093 0.000 2.469 480 K HA -0.033 4.268 4.320 -0.032 0.000 0.274 480 K C 0.318 176.944 176.600 0.043 0.000 0.983 480 K CA 0.480 56.812 56.287 0.075 0.000 0.974 480 K CB 0.305 32.871 32.500 0.111 0.000 0.913 480 K HN 0.094 nan 8.250 nan 0.000 0.493 481 D N 0.274 120.678 120.400 0.006 0.000 2.398 481 D HA 0.060 4.681 4.640 -0.032 0.000 0.210 481 D C -0.208 176.038 176.300 -0.090 0.000 1.094 481 D CA 0.239 54.224 54.000 -0.025 0.000 0.839 481 D CB 0.534 41.323 40.800 -0.018 0.000 0.963 481 D HN 0.304 nan 8.370 nan 0.000 0.506 482 S N -0.401 115.205 115.700 -0.156 0.000 2.661 482 S HA 0.759 5.210 4.470 -0.032 0.000 0.265 482 S C 0.175 174.437 174.600 -0.563 0.000 1.225 482 S CA -0.501 57.502 58.200 -0.329 0.000 0.986 482 S CB 1.456 64.433 63.200 -0.372 0.000 1.008 482 S HN 0.253 nan 8.310 nan 0.000 0.565 483 A N -0.072 122.345 122.820 -0.672 0.000 2.437 483 A HA 0.912 5.213 4.320 -0.032 0.000 0.292 483 A C -1.503 175.559 177.584 -0.870 0.000 1.173 483 A CA -0.616 51.004 52.037 -0.694 0.000 0.785 483 A CB 0.695 19.530 19.000 -0.275 0.000 1.351 483 A HN 0.554 nan 8.150 nan 0.000 0.431 484 F N -0.739 119.210 119.950 -0.002 0.000 2.650 484 F HA 0.668 5.176 4.527 -0.032 0.000 0.320 484 F C 0.173 175.969 175.800 -0.006 0.000 1.091 484 F CA -0.343 57.654 58.000 -0.006 0.000 0.962 484 F CB 2.085 41.081 39.000 -0.007 0.000 1.363 484 F HN 0.814 nan 8.300 nan 0.000 0.482 485 E N -0.240 120.083 120.200 0.205 0.000 2.423 485 E HA 0.523 4.854 4.350 -0.032 0.000 0.280 485 E C -1.618 175.025 176.600 0.071 0.000 1.030 485 E CA -1.344 55.119 56.400 0.104 0.000 0.812 485 E CB 1.827 31.564 29.700 0.061 0.000 1.313 485 E HN 0.403 nan 8.360 nan 0.000 0.456 486 R N 1.858 122.382 120.500 0.040 0.000 2.204 486 R HA 0.279 4.600 4.340 -0.032 0.000 0.341 486 R C -0.416 175.889 176.300 0.008 0.000 1.035 486 R CA -0.619 55.490 56.100 0.016 0.000 0.887 486 R CB 1.065 31.372 30.300 0.012 0.000 1.114 486 R HN 0.499 nan 8.270 nan 0.000 0.473 487 K N 2.643 123.044 120.400 0.001 0.000 2.249 487 K HA 0.051 4.352 4.320 -0.032 0.000 0.280 487 K C -0.029 176.572 176.600 0.001 0.000 1.033 487 K CA -0.432 55.859 56.287 0.007 0.000 0.946 487 K CB 0.746 33.257 32.500 0.017 0.000 1.005 487 K HN 0.337 nan 8.250 nan 0.000 0.469 488 N N 5.332 124.032 118.700 0.001 0.000 2.430 488 N HA 0.060 4.781 4.740 -0.032 0.000 0.265 488 N C 0.225 175.733 175.510 -0.003 0.000 1.100 488 N CA -0.183 52.862 53.050 -0.009 0.000 0.961 488 N CB 0.537 39.008 38.487 -0.027 0.000 1.075 488 N HN 0.702 nan 8.380 nan 0.000 0.478 489 I N 0.565 121.157 120.570 0.037 0.000 3.833 489 I HA 0.187 4.338 4.170 -0.032 0.000 0.328 489 I C 0.596 176.779 176.117 0.110 0.000 1.554 489 I CA -0.437 60.938 61.300 0.124 0.000 1.116 489 I CB -0.013 38.161 38.000 0.290 0.000 1.182 489 I HN 0.154 nan 8.210 nan 0.000 0.459 490 T N 0.916 115.468 114.554 -0.005 0.000 2.720 490 T HA -0.113 4.218 4.350 -0.032 0.000 0.268 490 T C 1.707 176.365 174.700 -0.071 0.000 1.037 490 T CA 1.686 63.765 62.100 -0.035 0.000 1.144 490 T CB -0.116 68.726 68.868 -0.044 0.000 0.864 490 T HN 0.383 nan 8.240 nan 0.000 0.444 491 E N 0.369 120.489 120.200 -0.134 0.000 2.204 491 E HA -0.052 4.279 4.350 -0.032 0.000 0.194 491 E C 1.907 178.477 176.600 -0.050 0.000 0.989 491 E CA 0.778 57.100 56.400 -0.131 0.000 0.824 491 E CB -0.253 29.343 29.700 -0.174 0.000 0.756 491 E HN 0.622 nan 8.360 nan 0.000 0.477 492 Y N -0.190 120.172 120.300 0.102 0.000 2.293 492 Y HA -0.181 4.351 4.550 -0.031 0.000 0.291 492 Y C 2.647 178.520 175.900 -0.045 0.000 1.137 492 Y CA 0.320 58.502 58.100 0.137 0.000 1.202 492 Y CB -1.055 37.601 38.460 0.327 0.000 0.990 492 Y HN 0.154 nan 8.280 nan 0.000 0.537 493 C N 0.432 119.735 119.300 0.005 0.000 2.457 493 C HA -0.098 4.343 4.460 -0.032 0.000 0.278 493 C C 2.785 177.603 174.990 -0.287 0.000 1.309 493 C CA 0.698 59.443 59.018 -0.455 0.000 1.735 493 C CB -0.921 26.304 27.740 -0.857 0.000 1.992 493 C HN 0.501 nan 8.230 nan 0.000 0.493 494 R N 0.447 120.849 120.500 -0.164 0.000 2.115 494 R HA -0.084 4.237 4.340 -0.032 0.000 0.230 494 R C 1.686 177.931 176.300 -0.091 0.000 1.111 494 R CA 1.648 57.680 56.100 -0.114 0.000 0.976 494 R CB -0.368 29.888 30.300 -0.073 0.000 0.870 494 R HN 0.578 nan 8.270 nan 0.000 0.445 495 D N 0.883 121.242 120.400 -0.069 0.000 2.097 495 D HA -0.103 4.518 4.640 -0.032 0.000 0.197 495 D C 2.045 178.253 176.300 -0.153 0.000 0.984 495 D CA 0.972 54.935 54.000 -0.061 0.000 0.826 495 D CB -0.224 40.595 40.800 0.031 0.000 0.973 495 D HN 0.121 nan 8.370 nan 0.000 0.460 496 L N 0.684 121.742 121.223 -0.275 0.000 2.013 496 L HA -0.178 4.143 4.340 -0.032 0.000 0.212 496 L C 2.567 179.336 176.870 -0.167 0.000 1.073 496 L CA 0.885 55.547 54.840 -0.297 0.000 0.753 496 L CB -0.393 41.460 42.059 -0.344 0.000 0.890 496 L HN 0.039 nan 8.230 nan 0.000 0.432 497 I N -0.687 119.793 120.570 -0.149 0.000 2.286 497 I HA -0.316 3.835 4.170 -0.032 0.000 0.248 497 I C 2.806 178.879 176.117 -0.073 0.000 1.115 497 I CA 1.035 62.274 61.300 -0.102 0.000 1.392 497 I CB -0.360 37.579 38.000 -0.101 0.000 1.065 497 I HN 0.124 nan 8.210 nan 0.000 0.418 498 K N 0.876 121.235 120.400 -0.068 0.000 2.020 498 K HA -0.161 4.140 4.320 -0.032 0.000 0.212 498 K C 1.882 178.460 176.600 -0.038 0.000 1.050 498 K CA 1.631 57.892 56.287 -0.043 0.000 0.929 498 K CB -0.890 31.592 32.500 -0.030 0.000 0.714 498 K HN 0.408 nan 8.250 nan 0.000 0.443 499 I N 0.546 121.088 120.570 -0.045 0.000 2.118 499 I HA -0.312 3.839 4.170 -0.032 0.000 0.241 499 I C 2.452 178.549 176.117 -0.033 0.000 1.070 499 I CA 1.769 63.050 61.300 -0.033 0.000 1.327 499 I CB -0.649 37.328 38.000 -0.039 0.000 1.034 499 I HN 0.125 nan 8.210 nan 0.000 0.405 500 L N 0.597 121.793 121.223 -0.045 0.000 2.079 500 L HA -0.250 4.071 4.340 -0.032 0.000 0.210 500 L C 2.691 179.539 176.870 -0.036 0.000 1.081 500 L CA 1.574 56.390 54.840 -0.039 0.000 0.752 500 L CB -0.537 41.498 42.059 -0.040 0.000 0.896 500 L HN 0.262 nan 8.230 nan 0.000 0.433 501 K N -0.177 120.202 120.400 -0.035 0.000 2.103 501 K HA -0.231 4.070 4.320 -0.032 0.000 0.204 501 K C 2.203 178.788 176.600 -0.025 0.000 1.052 501 K CA 1.257 57.526 56.287 -0.030 0.000 0.945 501 K CB -0.002 32.481 32.500 -0.029 0.000 0.722 501 K HN 0.256 nan 8.250 nan 0.000 0.443 502 Q N 0.023 119.810 119.800 -0.023 0.000 2.084 502 Q HA -0.160 4.161 4.340 -0.032 0.000 0.202 502 Q C 1.880 177.868 176.000 -0.021 0.000 0.978 502 Q CA 1.523 57.315 55.803 -0.018 0.000 0.844 502 Q CB -0.183 28.548 28.738 -0.011 0.000 0.898 502 Q HN 0.418 nan 8.270 nan 0.000 0.426 503 A N 1.533 124.338 122.820 -0.026 0.000 1.940 503 A HA -0.273 4.028 4.320 -0.032 0.000 0.219 503 A C 1.833 179.392 177.584 -0.040 0.000 1.176 503 A CA 1.881 53.898 52.037 -0.033 0.000 0.631 503 A CB -0.735 18.241 19.000 -0.040 0.000 0.814 503 A HN 0.752 nan 8.150 nan 0.000 0.446 504 E N -0.556 119.620 120.200 -0.040 0.000 2.107 504 E HA -0.175 4.156 4.350 -0.032 0.000 0.191 504 E C 1.415 177.995 176.600 -0.032 0.000 0.982 504 E CA 0.959 57.334 56.400 -0.042 0.000 0.809 504 E CB -0.356 29.321 29.700 -0.039 0.000 0.756 504 E HN 0.546 nan 8.360 nan 0.000 0.459 505 E N 1.331 121.516 120.200 -0.026 0.000 2.118 505 E HA -0.140 4.191 4.350 -0.032 0.000 0.195 505 E C 2.194 178.782 176.600 -0.020 0.000 0.992 505 E CA 0.906 57.294 56.400 -0.020 0.000 0.804 505 E CB -0.218 29.472 29.700 -0.016 0.000 0.741 505 E HN 0.438 nan 8.360 nan 0.000 0.458 506 L N 0.768 121.978 121.223 -0.022 0.000 2.599 506 L HA 0.053 4.374 4.340 -0.032 0.000 0.230 506 L C 0.263 177.118 176.870 -0.026 0.000 1.141 506 L CA -0.093 54.735 54.840 -0.021 0.000 0.877 506 L CB -0.419 41.629 42.059 -0.018 0.000 1.009 506 L HN 0.081 nan 8.230 nan 0.000 0.447 507 N N 1.832 120.512 118.700 -0.033 0.000 2.727 507 N HA -0.156 4.565 4.740 -0.032 0.000 0.251 507 N C -0.543 174.934 175.510 -0.054 0.000 1.040 507 N CA 0.859 53.885 53.050 -0.041 0.000 0.712 507 N CB -0.410 38.060 38.487 -0.029 0.000 0.912 507 N HN 0.480 nan 8.380 nan 0.000 0.545 508 E N 0.508 120.666 120.200 -0.070 0.000 2.340 508 E HA 0.371 4.702 4.350 -0.032 0.000 0.273 508 E C -0.402 176.111 176.600 -0.146 0.000 0.891 508 E CA -0.599 55.747 56.400 -0.090 0.000 0.757 508 E CB 2.085 31.750 29.700 -0.059 0.000 1.231 508 E HN 0.088 nan 8.360 nan 0.000 0.439 509 K N 1.696 121.957 120.400 -0.232 0.000 2.207 509 K HA 0.552 4.853 4.320 -0.032 0.000 0.255 509 K C -0.581 175.852 176.600 -0.278 0.000 0.941 509 K CA -0.578 55.466 56.287 -0.404 0.000 0.825 509 K CB 1.463 33.420 32.500 -0.905 0.000 1.119 509 K HN 0.253 nan 8.250 nan 0.000 0.430 510 L N 2.826 123.954 121.223 -0.158 0.000 2.305 510 L HA 0.324 4.645 4.340 -0.032 0.000 0.284 510 L C 0.627 177.601 176.870 0.173 0.000 1.013 510 L CA -0.896 53.953 54.840 0.015 0.000 0.819 510 L CB 1.498 43.559 42.059 0.004 0.000 1.227 510 L HN 0.784 nan 8.230 nan 0.000 0.417 511 T N -0.470 114.200 114.554 0.193 0.000 2.766 511 T HA 0.214 4.545 4.350 -0.032 0.000 0.295 511 T C -1.833 172.850 174.700 -0.028 0.000 1.024 511 T CA -1.450 60.699 62.100 0.082 0.000 1.018 511 T CB 1.002 69.877 68.868 0.013 0.000 1.002 511 T HN 0.308 nan 8.240 nan 0.000 0.532 512 P HA -0.081 nan 4.420 nan 0.000 0.216 512 P C 1.712 179.027 177.300 0.026 0.000 1.153 512 P CA 0.403 63.422 63.100 -0.135 0.000 0.858 512 P CB -0.105 31.293 31.700 -0.504 0.000 0.789 513 L N 0.085 121.310 121.223 0.003 0.000 2.042 513 L HA -0.174 4.147 4.340 -0.032 0.000 0.210 513 L C 1.944 178.848 176.870 0.056 0.000 1.076 513 L CA 2.024 56.896 54.840 0.053 0.000 0.749 513 L CB -0.988 41.089 42.059 0.031 0.000 0.893 513 L HN -0.148 nan 8.230 nan 0.000 0.432 514 K N -1.030 119.397 120.400 0.044 0.000 2.148 514 K HA -0.138 4.163 4.320 -0.032 0.000 0.204 514 K C 2.002 178.638 176.600 0.060 0.000 1.050 514 K CA 1.317 57.633 56.287 0.048 0.000 0.942 514 K CB -0.310 32.216 32.500 0.043 0.000 0.724 514 K HN 0.268 nan 8.250 nan 0.000 0.446 515 L N 1.242 122.504 121.223 0.065 0.000 2.044 515 L HA -0.132 4.190 4.340 -0.032 0.000 0.205 515 L C 2.280 179.232 176.870 0.136 0.000 1.075 515 L CA 1.229 56.114 54.840 0.075 0.000 0.747 515 L CB -0.250 41.844 42.059 0.058 0.000 0.903 515 L HN -0.103 nan 8.230 nan 0.000 0.435 516 I N -0.374 120.287 120.570 0.152 0.000 2.226 516 I HA -0.232 3.919 4.170 -0.032 0.000 0.245 516 I C 2.385 178.594 176.117 0.154 0.000 1.100 516 I CA 1.327 62.743 61.300 0.194 0.000 1.374 516 I CB -1.559 36.504 38.000 0.104 0.000 1.057 516 I HN 0.395 nan 8.210 nan 0.000 0.413 517 D N 0.133 120.592 120.400 0.099 0.000 2.097 517 D HA -0.160 4.461 4.640 -0.032 0.000 0.195 517 D C 2.417 178.771 176.300 0.089 0.000 0.989 517 D CA 1.885 55.927 54.000 0.069 0.000 0.827 517 D CB -0.495 40.334 40.800 0.048 0.000 0.966 517 D HN 0.418 nan 8.370 nan 0.000 0.456 518 S N -0.590 115.174 115.700 0.107 0.000 2.356 518 S HA -0.178 4.273 4.470 -0.032 0.000 0.223 518 S C 1.805 176.517 174.600 0.186 0.000 1.032 518 S CA 1.101 59.368 58.200 0.112 0.000 1.005 518 S CB -0.463 62.788 63.200 0.085 0.000 0.867 518 S HN 0.361 nan 8.310 nan 0.000 0.449 519 W N 2.113 123.413 121.300 0.001 0.000 2.301 519 W HA -0.112 4.528 4.660 -0.032 0.000 0.325 519 W C 2.087 178.599 176.519 -0.011 0.000 1.250 519 W CA 1.551 58.895 57.345 -0.002 0.000 1.261 519 W CB -1.056 28.396 29.460 -0.012 0.000 1.157 519 W HN 0.336 nan 8.180 nan 0.000 0.473 520 M N 0.243 119.890 119.600 0.077 0.000 2.700 520 M HA 0.072 4.533 4.480 -0.032 0.000 0.249 520 M C 1.676 177.958 176.300 -0.029 0.000 1.082 520 M CA 1.426 56.676 55.300 -0.083 0.000 1.077 520 M CB -0.805 31.735 32.600 -0.099 0.000 1.477 520 M HN 0.305 nan 8.290 nan 0.000 0.529 521 G N 0.941 109.759 108.800 0.030 0.000 2.179 521 G HA2 -0.269 3.672 3.960 -0.032 0.000 0.260 521 G HA3 -0.269 3.672 3.960 -0.032 0.000 0.260 521 G C 0.311 175.222 174.900 0.018 0.000 0.977 521 G CA 0.576 45.692 45.100 0.026 0.000 0.641 521 G HN 0.445 nan 8.290 nan 0.000 0.533 522 K N -0.228 120.182 120.400 0.017 0.000 2.762 522 K HA 0.683 4.984 4.320 -0.032 0.000 0.292 522 K C 1.312 177.926 176.600 0.024 0.000 1.008 522 K CA -0.226 56.069 56.287 0.013 0.000 1.142 522 K CB 0.101 32.603 32.500 0.003 0.000 1.490 522 K HN 1.372 nan 8.250 nan 0.000 0.581 523 G N 0.106 108.918 108.800 0.020 0.000 2.752 523 G HA2 -0.160 3.781 3.960 -0.032 0.000 0.234 523 G HA3 -0.160 3.781 3.960 -0.032 0.000 0.234 523 G C -0.367 174.545 174.900 0.021 0.000 1.367 523 G CA -0.444 44.670 45.100 0.023 0.000 0.879 523 G HN 0.752 nan 8.290 nan 0.000 0.563 524 A N -0.220 122.612 122.820 0.021 0.000 2.540 524 A HA 0.667 4.968 4.320 -0.032 0.000 0.239 524 A C 1.761 179.356 177.584 0.018 0.000 1.061 524 A CA 1.204 53.252 52.037 0.017 0.000 0.758 524 A CB 0.308 19.318 19.000 0.016 0.000 0.991 524 A HN 2.489 nan 8.150 nan 0.000 0.502 525 A N 2.777 125.606 122.820 0.015 0.000 1.929 525 A HA -0.094 4.207 4.320 -0.032 0.000 0.216 525 A C 1.934 179.526 177.584 0.014 0.000 1.176 525 A CA 1.581 53.627 52.037 0.015 0.000 0.628 525 A CB -0.462 18.546 19.000 0.012 0.000 0.816 525 A HN 0.962 nan 8.150 nan 0.000 0.444 526 K N -0.003 120.404 120.400 0.011 0.000 2.360 526 K HA -0.003 4.298 4.320 -0.032 0.000 0.201 526 K C 1.054 177.659 176.600 0.009 0.000 1.046 526 K CA 1.405 57.697 56.287 0.009 0.000 0.940 526 K CB -0.439 32.064 32.500 0.005 0.000 0.748 526 K HN 0.444 nan 8.250 nan 0.000 0.465 527 L N 1.082 122.313 121.223 0.013 0.000 2.592 527 L HA 0.153 4.474 4.340 -0.032 0.000 0.227 527 L C 0.643 177.527 176.870 0.023 0.000 1.127 527 L CA -0.424 54.424 54.840 0.014 0.000 0.884 527 L CB -0.049 42.019 42.059 0.014 0.000 1.065 527 L HN 0.103 nan 8.230 nan 0.000 0.457 528 R N 0.138 120.654 120.500 0.027 0.000 2.560 528 R HA 0.462 4.783 4.340 -0.032 0.000 0.270 528 R C -0.617 175.703 176.300 0.033 0.000 1.074 528 R CA -0.484 55.639 56.100 0.038 0.000 1.140 528 R CB 1.630 31.953 30.300 0.038 0.000 1.073 528 R HN -0.181 nan 8.270 nan 0.000 0.527 529 V N 1.480 121.419 119.914 0.042 0.000 2.444 529 V HA 0.264 4.365 4.120 -0.032 0.000 0.294 529 V C 0.089 176.206 176.094 0.039 0.000 1.022 529 V CA -0.992 61.329 62.300 0.034 0.000 0.850 529 V CB 1.552 33.392 31.823 0.028 0.000 0.992 529 V HN 0.921 nan 8.190 nan 0.000 0.426 530 A N 3.798 126.635 122.820 0.028 0.000 2.545 530 A HA 0.517 4.818 4.320 -0.032 0.000 0.253 530 A C 1.452 179.054 177.584 0.031 0.000 1.074 530 A CA 0.938 52.992 52.037 0.027 0.000 0.760 530 A CB -0.570 18.441 19.000 0.019 0.000 1.005 530 A HN 2.166 nan 8.150 nan 0.000 0.506 531 G N 1.365 110.188 108.800 0.037 0.000 2.201 531 G HA2 -0.135 3.806 3.960 -0.032 0.000 0.212 531 G HA3 -0.135 3.806 3.960 -0.032 0.000 0.212 531 G C 0.132 175.067 174.900 0.058 0.000 0.994 531 G CA -0.043 45.081 45.100 0.040 0.000 0.644 531 G HN 1.326 nan 8.290 nan 0.000 0.508 532 V N 0.860 120.820 119.914 0.077 0.000 2.509 532 V HA 0.673 4.775 4.120 -0.032 0.000 0.284 532 V C 0.352 176.525 176.094 0.131 0.000 1.047 532 V CA -0.277 62.096 62.300 0.122 0.000 0.952 532 V CB 1.833 33.745 31.823 0.150 0.000 0.988 532 V HN 0.598 nan 8.190 nan 0.000 0.469 533 V N 5.279 125.287 119.914 0.156 0.000 2.380 533 V HA 0.743 4.845 4.120 -0.032 0.000 0.286 533 V C 0.452 176.609 176.094 0.106 0.000 1.015 533 V CA -0.550 61.815 62.300 0.108 0.000 0.834 533 V CB 1.253 33.122 31.823 0.077 0.000 1.009 533 V HN 1.097 nan 8.190 nan 0.000 0.428 534 A N 8.772 131.591 122.820 -0.002 0.000 2.524 534 A HA 0.568 4.869 4.320 -0.032 0.000 0.250 534 A C -1.952 175.494 177.584 -0.229 0.000 1.078 534 A CA -0.536 51.338 52.037 -0.271 0.000 0.761 534 A CB -0.428 18.353 19.000 -0.365 0.000 1.012 534 A HN 0.797 nan 8.150 nan 0.000 0.500 535 P HA 0.160 nan 4.420 nan 0.000 0.273 535 P C 0.154 177.345 177.300 -0.183 0.000 1.258 535 P CA 0.120 63.128 63.100 -0.153 0.000 0.802 535 P CB 0.188 31.765 31.700 -0.206 0.000 1.040 536 T N -1.234 113.252 114.554 -0.113 0.000 3.145 536 T HA 0.682 5.013 4.350 -0.032 0.000 0.362 536 T C -0.269 174.360 174.700 -0.119 0.000 1.340 536 T CA -0.516 61.518 62.100 -0.110 0.000 1.069 536 T CB -0.963 67.867 68.868 -0.064 0.000 1.129 536 T HN 0.117 nan 8.240 nan 0.000 0.585 537 L N 2.009 123.128 121.223 -0.173 0.000 2.469 537 L HA 0.631 4.952 4.340 -0.032 0.000 0.256 537 L C -2.381 174.382 176.870 -0.178 0.000 1.006 537 L CA -2.581 52.161 54.840 -0.163 0.000 0.832 537 L CB 1.875 43.821 42.059 -0.187 0.000 1.421 537 L HN 0.255 nan 8.230 nan 0.000 0.410 538 P HA 0.183 nan 4.420 nan 0.000 0.272 538 P C 0.112 177.307 177.300 -0.174 0.000 1.240 538 P CA -0.541 62.477 63.100 -0.137 0.000 0.791 538 P CB 0.799 32.437 31.700 -0.104 0.000 0.978 539 R N 0.843 121.246 120.500 -0.162 0.000 2.096 539 R HA -0.174 4.147 4.340 -0.032 0.000 0.235 539 R C 1.474 177.655 176.300 -0.199 0.000 1.127 539 R CA 1.639 57.629 56.100 -0.184 0.000 0.968 539 R CB -0.151 30.062 30.300 -0.144 0.000 0.861 539 R HN 0.489 nan 8.270 nan 0.000 0.440 540 E N 0.083 120.185 120.200 -0.163 0.000 2.265 540 E HA -0.155 4.176 4.350 -0.032 0.000 0.196 540 E C 1.238 177.740 176.600 -0.162 0.000 0.996 540 E CA 1.282 57.584 56.400 -0.162 0.000 0.832 540 E CB 0.071 29.701 29.700 -0.117 0.000 0.756 540 E HN 0.383 nan 8.360 nan 0.000 0.491 541 D N -0.000 120.306 120.400 -0.157 0.000 2.183 541 D HA -0.026 4.595 4.640 -0.032 0.000 0.205 541 D C 1.876 178.071 176.300 -0.175 0.000 0.962 541 D CA 0.550 54.462 54.000 -0.146 0.000 0.849 541 D CB -0.015 40.702 40.800 -0.138 0.000 0.978 541 D HN 0.156 nan 8.370 nan 0.000 0.488 542 L N 0.772 121.861 121.223 -0.223 0.000 2.083 542 L HA -0.130 4.191 4.340 -0.032 0.000 0.209 542 L C 2.244 179.014 176.870 -0.166 0.000 1.083 542 L CA 1.134 55.857 54.840 -0.196 0.000 0.752 542 L CB -0.370 41.503 42.059 -0.310 0.000 0.899 542 L HN 0.017 nan 8.230 nan 0.000 0.433 543 E N 0.342 120.339 120.200 -0.339 0.000 2.051 543 E HA -0.274 4.057 4.350 -0.032 0.000 0.192 543 E C 2.180 178.594 176.600 -0.311 0.000 0.991 543 E CA 1.328 57.335 56.400 -0.655 0.000 0.799 543 E CB -0.013 29.197 29.700 -0.817 0.000 0.748 543 E HN 0.317 nan 8.360 nan 0.000 0.449 544 K N 0.912 121.218 120.400 -0.156 0.000 2.097 544 K HA -0.145 4.156 4.320 -0.032 0.000 0.206 544 K C 2.010 178.586 176.600 -0.039 0.000 1.049 544 K CA 0.989 57.262 56.287 -0.023 0.000 0.933 544 K CB -0.044 32.448 32.500 -0.014 0.000 0.717 544 K HN 0.056 nan 8.250 nan 0.000 0.442 545 I N 0.918 121.418 120.570 -0.116 0.000 2.179 545 I HA -0.284 3.867 4.170 -0.032 0.000 0.242 545 I C 2.192 178.133 176.117 -0.294 0.000 1.088 545 I CA 1.174 62.333 61.300 -0.234 0.000 1.357 545 I CB -0.128 37.751 38.000 -0.203 0.000 1.051 545 I HN 0.193 nan 8.210 nan 0.000 0.409 546 I N 0.578 121.100 120.570 -0.081 0.000 2.226 546 I HA -0.306 3.845 4.170 -0.032 0.000 0.245 546 I C 2.772 179.001 176.117 0.187 0.000 1.100 546 I CA 1.286 62.639 61.300 0.089 0.000 1.374 546 I CB -0.479 37.645 38.000 0.207 0.000 1.057 546 I HN 0.201 nan 8.210 nan 0.000 0.413 547 A N 0.076 123.035 122.820 0.233 0.000 1.948 547 A HA -0.333 3.968 4.320 -0.032 0.000 0.220 547 A C 2.135 179.767 177.584 0.081 0.000 1.177 547 A CA 2.292 54.449 52.037 0.199 0.000 0.636 547 A CB -1.031 18.117 19.000 0.247 0.000 0.815 547 A HN 0.549 nan 8.150 nan 0.000 0.449 548 H N -1.400 117.638 119.070 -0.054 0.000 2.293 548 H HA -0.084 4.452 4.556 -0.032 0.000 0.300 548 H C 1.697 177.076 175.328 0.086 0.000 1.082 548 H CA 2.143 58.152 56.048 -0.066 0.000 1.308 548 H CB -0.392 29.259 29.762 -0.186 0.000 1.375 548 H HN 0.524 nan 8.280 nan 0.000 0.495 549 F N -0.830 119.233 119.950 0.188 0.000 2.250 549 F HA -0.167 4.341 4.527 -0.031 0.000 0.301 549 F C 2.229 178.101 175.800 0.119 0.000 1.077 549 F CA 0.099 58.215 58.000 0.193 0.000 1.348 549 F CB -0.018 39.078 39.000 0.160 0.000 1.040 549 F HN 0.245 nan 8.300 nan 0.000 0.509 550 L N 1.138 122.483 121.223 0.203 0.000 2.068 550 L HA -0.101 4.220 4.340 -0.032 0.000 0.204 550 L C 2.155 178.981 176.870 -0.073 0.000 1.076 550 L CA 1.448 56.329 54.840 0.069 0.000 0.753 550 L CB -0.640 41.427 42.059 0.014 0.000 0.910 550 L HN 0.191 nan 8.230 nan 0.000 0.439 551 I N -3.487 116.973 120.570 -0.184 0.000 2.617 551 I HA -0.114 4.037 4.170 -0.032 0.000 0.256 551 I C 1.583 177.658 176.117 -0.070 0.000 1.167 551 I CA 0.805 61.981 61.300 -0.205 0.000 1.469 551 I CB -0.723 37.124 38.000 -0.256 0.000 1.098 551 I HN 0.267 nan 8.210 nan 0.000 0.436 552 Q N 0.961 120.721 119.800 -0.067 0.000 2.472 552 Q HA -0.023 4.298 4.340 -0.032 0.000 0.208 552 Q C 0.263 176.207 176.000 -0.094 0.000 0.958 552 Q CA 0.278 56.059 55.803 -0.036 0.000 0.932 552 Q CB -0.057 28.726 28.738 0.074 0.000 1.007 552 Q HN 0.607 nan 8.270 nan 0.000 0.508 553 Q N -1.595 118.189 119.800 -0.025 0.000 2.504 553 Q HA -0.216 4.105 4.340 -0.032 0.000 0.274 553 Q C 0.059 175.962 176.000 -0.162 0.000 1.103 553 Q CA 0.600 56.367 55.803 -0.061 0.000 0.962 553 Q CB -2.299 26.394 28.738 -0.076 0.000 1.322 553 Q HN 0.531 nan 8.270 nan 0.000 0.500 554 Y N -0.821 119.500 120.300 0.035 0.000 2.420 554 Y HA 0.119 4.650 4.550 -0.032 0.000 0.292 554 Y C 1.612 177.496 175.900 -0.027 0.000 1.119 554 Y CA 0.847 58.930 58.100 -0.029 0.000 1.229 554 Y CB 0.506 38.895 38.460 -0.117 0.000 1.026 554 Y HN 0.152 nan 8.280 nan 0.000 0.554 555 L N -0.283 121.042 121.223 0.169 0.000 2.260 555 L HA 0.530 4.851 4.340 -0.032 0.000 0.265 555 L C -0.718 176.211 176.870 0.099 0.000 1.015 555 L CA -1.193 53.715 54.840 0.115 0.000 0.826 555 L CB 2.033 44.179 42.059 0.145 0.000 1.373 555 L HN -0.154 nan 8.230 nan 0.000 0.450 556 K N -1.307 119.145 120.400 0.086 0.000 2.607 556 K HA 0.492 4.793 4.320 -0.032 0.000 0.287 556 K C -1.683 174.950 176.600 0.054 0.000 0.996 556 K CA -0.939 55.399 56.287 0.084 0.000 0.876 556 K CB 1.607 34.140 32.500 0.056 0.000 1.496 556 K HN 0.384 nan 8.250 nan 0.000 0.415 557 E N 0.563 120.774 120.200 0.018 0.000 2.313 557 E HA 0.192 4.524 4.350 -0.032 0.000 0.272 557 E C -1.292 175.151 176.600 -0.261 0.000 1.038 557 E CA -0.640 55.680 56.400 -0.134 0.000 0.863 557 E CB 1.304 30.859 29.700 -0.243 0.000 1.060 557 E HN 0.527 nan 8.360 nan 0.000 0.402 558 D N 1.930 122.165 120.400 -0.276 0.000 2.476 558 D HA 0.172 4.793 4.640 -0.032 0.000 0.251 558 D C -1.625 174.605 176.300 -0.117 0.000 1.291 558 D CA -0.376 53.544 54.000 -0.134 0.000 0.939 558 D CB 0.348 41.172 40.800 0.039 0.000 1.221 558 D HN 0.247 nan 8.370 nan 0.000 0.567 559 Y N 1.446 121.790 120.300 0.073 0.000 2.301 559 Y HA 0.484 5.015 4.550 -0.032 0.000 0.325 559 Y C 0.908 176.814 175.900 0.010 0.000 1.203 559 Y CA -0.460 57.621 58.100 -0.031 0.000 1.255 559 Y CB 1.664 40.074 38.460 -0.083 0.000 1.232 559 Y HN 0.224 nan 8.280 nan 0.000 0.501 560 S N 2.403 118.132 115.700 0.048 0.000 2.538 560 S HA 0.628 5.080 4.470 -0.032 0.000 0.288 560 S C -1.504 173.046 174.600 -0.084 0.000 1.108 560 S CA -0.694 57.566 58.200 0.100 0.000 0.971 560 S CB 0.363 63.693 63.200 0.217 0.000 1.041 560 S HN 0.416 nan 8.310 nan 0.000 0.483 561 F N 3.019 123.014 119.950 0.075 0.000 2.404 561 F HA 0.488 4.996 4.527 -0.031 0.000 0.354 561 F C 1.163 176.980 175.800 0.027 0.000 1.122 561 F CA -0.223 57.801 58.000 0.040 0.000 1.080 561 F CB 1.929 40.944 39.000 0.024 0.000 1.131 561 F HN 0.647 nan 8.300 nan 0.000 0.471 562 T N -0.739 113.892 114.554 0.129 0.000 2.910 562 T HA 0.655 4.986 4.350 -0.032 0.000 0.287 562 T C 0.999 175.709 174.700 0.017 0.000 1.050 562 T CA -0.352 61.790 62.100 0.070 0.000 1.011 562 T CB 1.559 70.456 68.868 0.048 0.000 1.195 562 T HN 0.506 nan 8.240 nan 0.000 0.540 563 A N -0.404 122.365 122.820 -0.084 0.000 1.978 563 A HA 0.024 4.325 4.320 -0.032 0.000 0.220 563 A C 1.385 178.719 177.584 -0.417 0.000 1.170 563 A CA 1.229 53.088 52.037 -0.297 0.000 0.636 563 A CB -1.093 17.629 19.000 -0.463 0.000 0.810 563 A HN 0.887 nan 8.150 nan 0.000 0.448 564 Y N -2.581 117.746 120.300 0.045 0.000 2.563 564 Y HA 0.559 5.091 4.550 -0.029 0.000 0.250 564 Y C 0.518 176.434 175.900 0.027 0.000 1.126 564 Y CA 0.094 58.215 58.100 0.035 0.000 1.231 564 Y CB 0.650 39.126 38.460 0.027 0.000 1.288 564 Y HN 0.373 nan 8.280 nan 0.000 0.537 565 A N -0.185 122.712 122.820 0.129 0.000 2.594 565 A HA 0.637 4.938 4.320 -0.032 0.000 0.296 565 A C -0.885 176.673 177.584 -0.043 0.000 1.061 565 A CA -0.644 51.428 52.037 0.057 0.000 0.689 565 A CB 0.702 19.736 19.000 0.057 0.000 1.280 565 A HN -0.048 nan 8.150 nan 0.000 0.406 566 T N 2.499 116.977 114.554 -0.126 0.000 2.767 566 T HA 0.588 4.919 4.350 -0.032 0.000 0.288 566 T C 0.197 174.778 174.700 -0.198 0.000 0.963 566 T CA -0.014 61.889 62.100 -0.327 0.000 1.019 566 T CB 0.278 68.884 68.868 -0.436 0.000 0.923 566 T HN 0.946 nan 8.240 nan 0.000 0.468 567 I N -0.091 120.348 120.570 -0.217 0.000 2.740 567 I HA 0.762 4.913 4.170 -0.032 0.000 0.303 567 I C -0.624 175.341 176.117 -0.254 0.000 1.044 567 I CA -0.863 60.307 61.300 -0.217 0.000 1.064 567 I CB 2.342 40.161 38.000 -0.302 0.000 1.249 567 I HN 0.412 nan 8.210 nan 0.000 0.433 568 S N 4.050 119.605 115.700 -0.242 0.000 2.508 568 S HA 0.587 5.038 4.470 -0.032 0.000 0.284 568 S C -0.970 173.372 174.600 -0.430 0.000 1.192 568 S CA -0.368 57.679 58.200 -0.254 0.000 1.070 568 S CB 0.837 64.016 63.200 -0.035 0.000 1.004 568 S HN 0.558 nan 8.310 nan 0.000 0.493 569 Y N 0.762 120.988 120.300 -0.123 0.000 2.587 569 Y HA 0.583 5.115 4.550 -0.030 0.000 0.337 569 Y C -0.081 175.755 175.900 -0.107 0.000 1.065 569 Y CA -1.296 56.738 58.100 -0.110 0.000 1.126 569 Y CB 1.105 39.523 38.460 -0.070 0.000 1.279 569 Y HN 0.402 nan 8.280 nan 0.000 0.489 570 L N 1.997 123.281 121.223 0.101 0.000 2.322 570 L HA 0.581 4.902 4.340 -0.032 0.000 0.279 570 L C -0.658 176.237 176.870 0.042 0.000 1.036 570 L CA -0.597 54.278 54.840 0.057 0.000 0.807 570 L CB 1.635 43.724 42.059 0.051 0.000 1.226 570 L HN 0.590 nan 8.230 nan 0.000 0.433 571 K N 1.899 122.319 120.400 0.033 0.000 2.495 571 K HA 0.563 4.864 4.320 -0.032 0.000 0.268 571 K C -1.117 175.492 176.600 0.015 0.000 1.008 571 K CA -0.878 55.417 56.287 0.013 0.000 0.882 571 K CB 2.414 34.918 32.500 0.007 0.000 1.443 571 K HN 0.364 nan 8.250 nan 0.000 0.447 572 I N 1.950 122.520 120.570 -0.000 0.000 2.598 572 I HA 0.070 4.221 4.170 -0.032 0.000 0.284 572 I C 0.842 176.961 176.117 0.004 0.000 1.140 572 I CA 0.277 61.576 61.300 -0.002 0.000 1.420 572 I CB 0.376 38.367 38.000 -0.016 0.000 1.387 572 I HN 0.619 nan 8.210 nan 0.000 0.553 573 G N 6.242 115.049 108.800 0.011 0.000 2.521 573 G HA2 0.461 4.402 3.960 -0.032 0.000 0.323 573 G HA3 0.461 4.402 3.960 -0.032 0.000 0.323 573 G C -2.086 172.796 174.900 -0.030 0.000 1.211 573 G CA -1.112 43.988 45.100 0.000 0.000 0.979 573 G HN 0.344 nan 8.290 nan 0.000 0.490 574 P HA -0.087 nan 4.420 nan 0.000 0.213 574 P C 1.602 178.835 177.300 -0.112 0.000 1.170 574 P CA 1.265 64.325 63.100 -0.067 0.000 0.898 574 P CB 0.182 31.844 31.700 -0.063 0.000 0.787 575 K N -0.300 119.978 120.400 -0.203 0.000 2.520 575 K HA -0.088 4.214 4.320 -0.032 0.000 0.197 575 K C 1.762 178.221 176.600 -0.235 0.000 1.043 575 K CA 0.908 57.001 56.287 -0.324 0.000 0.944 575 K CB -0.674 31.443 32.500 -0.639 0.000 0.770 575 K HN -0.010 nan 8.250 nan 0.000 0.480 576 A N 1.025 123.796 122.820 -0.082 0.000 1.969 576 A HA -0.169 4.132 4.320 -0.032 0.000 0.218 576 A C 1.590 179.167 177.584 -0.011 0.000 1.169 576 A CA 1.419 53.491 52.037 0.059 0.000 0.635 576 A CB -0.471 18.552 19.000 0.038 0.000 0.810 576 A HN 0.404 nan 8.150 nan 0.000 0.445 577 N N 0.114 118.784 118.700 -0.050 0.000 2.184 577 N HA -0.180 4.541 4.740 -0.032 0.000 0.190 577 N C 1.174 176.634 175.510 -0.084 0.000 1.011 577 N CA 1.327 54.342 53.050 -0.058 0.000 0.867 577 N CB -0.452 38.001 38.487 -0.057 0.000 0.993 577 N HN 0.344 nan 8.380 nan 0.000 0.433 578 L N 0.732 121.873 121.223 -0.138 0.000 2.456 578 L HA -0.011 4.310 4.340 -0.032 0.000 0.224 578 L C 1.812 178.516 176.870 -0.276 0.000 1.148 578 L CA 0.664 55.344 54.840 -0.266 0.000 0.825 578 L CB -0.628 41.130 42.059 -0.502 0.000 0.937 578 L HN 0.161 nan 8.230 nan 0.000 0.450 579 L N -0.507 120.633 121.223 -0.139 0.000 2.650 579 L HA -0.023 4.298 4.340 -0.032 0.000 0.235 579 L C 1.588 178.436 176.870 -0.035 0.000 1.149 579 L CA 0.081 54.885 54.840 -0.061 0.000 0.887 579 L CB -0.442 41.592 42.059 -0.041 0.000 1.021 579 L HN 0.344 nan 8.230 nan 0.000 0.441 580 N N -0.388 118.285 118.700 -0.045 0.000 2.405 580 N HA 0.029 4.750 4.740 -0.032 0.000 0.175 580 N C 0.142 175.647 175.510 -0.008 0.000 1.051 580 N CA 0.277 53.312 53.050 -0.025 0.000 0.899 580 N CB 0.189 38.659 38.487 -0.028 0.000 1.000 580 N HN 0.361 nan 8.380 nan 0.000 0.451 581 N N 1.294 119.993 118.700 -0.001 0.000 2.488 581 N HA 0.087 4.808 4.740 -0.032 0.000 0.274 581 N C 0.812 176.351 175.510 0.049 0.000 1.111 581 N CA 0.129 53.196 53.050 0.028 0.000 0.974 581 N CB 0.808 39.324 38.487 0.048 0.000 1.089 581 N HN 0.286 nan 8.380 nan 0.000 0.465 582 E N 0.671 120.893 120.200 0.036 0.000 2.512 582 E HA 0.146 4.477 4.350 -0.032 0.000 0.195 582 E C 1.159 177.785 176.600 0.043 0.000 1.083 582 E CA 0.632 57.053 56.400 0.033 0.000 0.873 582 E CB -0.224 29.486 29.700 0.017 0.000 0.897 582 E HN 0.693 nan 8.360 nan 0.000 0.514 583 A N -0.364 122.495 122.820 0.064 0.000 2.535 583 A HA 0.408 4.710 4.320 -0.032 0.000 0.273 583 A C 0.426 178.061 177.584 0.086 0.000 1.267 583 A CA -0.160 51.912 52.037 0.058 0.000 0.940 583 A CB -0.273 18.757 19.000 0.049 0.000 1.101 583 A HN 0.491 nan 8.150 nan 0.000 0.521 584 H N 0.381 119.459 119.070 0.013 0.000 2.473 584 H HA 0.698 5.235 4.556 -0.032 0.000 0.327 584 H C -0.246 175.091 175.328 0.016 0.000 1.105 584 H CA 0.228 56.292 56.048 0.026 0.000 1.280 584 H CB 1.212 30.997 29.762 0.038 0.000 1.450 584 H HN 0.272 nan 8.280 nan 0.000 0.492 585 A N 5.731 128.275 122.820 -0.459 0.000 2.422 585 A HA 0.523 4.824 4.320 -0.032 0.000 0.302 585 A C -1.188 176.244 177.584 -0.253 0.000 1.041 585 A CA -0.724 51.169 52.037 -0.241 0.000 0.708 585 A CB 0.867 19.788 19.000 -0.132 0.000 1.257 585 A HN 0.697 nan 8.150 nan 0.000 0.414 586 I N 2.651 123.166 120.570 -0.090 0.000 2.362 586 I HA 0.474 4.625 4.170 -0.032 0.000 0.289 586 I C 0.261 176.401 176.117 0.038 0.000 0.994 586 I CA -0.350 60.959 61.300 0.016 0.000 1.158 586 I CB 2.116 40.143 38.000 0.044 0.000 1.315 586 I HN 0.765 nan 8.210 nan 0.000 0.451 587 T N 3.511 118.093 114.554 0.046 0.000 2.908 587 T HA 0.747 5.078 4.350 -0.032 0.000 0.290 587 T C -0.576 174.091 174.700 -0.055 0.000 1.034 587 T CA -0.862 61.239 62.100 0.002 0.000 1.010 587 T CB 2.587 71.453 68.868 -0.003 0.000 1.068 587 T HN 0.572 nan 8.240 nan 0.000 0.481 588 M N 1.654 121.176 119.600 -0.131 0.000 2.518 588 M HA 0.435 4.897 4.480 -0.032 0.000 0.300 588 M C -0.948 175.282 176.300 -0.116 0.000 1.175 588 M CA -0.757 54.401 55.300 -0.235 0.000 0.890 588 M CB 2.596 34.919 32.600 -0.462 0.000 1.710 588 M HN 0.934 nan 8.290 nan 0.000 0.453 589 Q N 3.107 122.846 119.800 -0.101 0.000 2.288 589 Q HA 0.589 4.910 4.340 -0.032 0.000 0.254 589 Q C -1.431 174.545 176.000 -0.039 0.000 0.932 589 Q CA -0.570 55.194 55.803 -0.066 0.000 0.902 589 Q CB 1.024 29.692 28.738 -0.116 0.000 1.203 589 Q HN 0.598 nan 8.270 nan 0.000 0.415 590 V N 0.045 119.981 119.914 0.037 0.000 3.130 590 V HA 0.675 4.776 4.120 -0.032 0.000 0.310 590 V C -0.225 176.001 176.094 0.221 0.000 1.158 590 V CA -0.553 61.799 62.300 0.086 0.000 1.029 590 V CB 1.442 33.292 31.823 0.044 0.000 1.057 590 V HN 0.915 nan 8.190 nan 0.000 0.436 591 T N -0.204 114.474 114.554 0.207 0.000 2.913 591 T HA 0.428 4.759 4.350 -0.032 0.000 0.297 591 T C -0.127 174.599 174.700 0.044 0.000 1.029 591 T CA -0.431 61.765 62.100 0.160 0.000 1.104 591 T CB 0.666 69.591 68.868 0.095 0.000 0.964 591 T HN 0.859 nan 8.240 nan 0.000 0.532 592 K N 1.837 122.220 120.400 -0.028 0.000 2.270 592 K HA 0.502 4.803 4.320 -0.032 0.000 0.276 592 K C 1.354 177.933 176.600 -0.036 0.000 1.023 592 K CA -0.187 56.081 56.287 -0.031 0.000 0.955 592 K CB 0.438 32.903 32.500 -0.057 0.000 0.975 592 K HN 0.987 nan 8.250 nan 0.000 0.471 593 S N 0.000 115.687 115.700 -0.021 0.000 2.498 593 S HA 0.000 4.451 4.470 -0.032 0.000 0.327 593 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 593 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 593 S HN 0.000 nan 8.310 nan 0.000 0.517