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 3bf0_1_A DATA FIRST_RESID 56 DATA SEQUENCE RGALLLDISG VIVDKPXXXX XXXXXXXXXX XXXXXXLQEN SLFDIVNTIR DATA SEQUENCE QAKDDRNITG IVMDLKNFAG GDQPSMQYIG KALKEFRDSG KPVYAVGENY DATA SEQUENCE SQGQYYLASF ANKIWLSPQG VVDLHGFATN GLYYKSLLDK LKVSTHVFRV DATA SEQUENCE GTYKSAVEPF IRDDMSPAAR EADSRWIGEL WQNYLNTVAA NRQIPAEQVF DATA SEQUENCE PGAQGLLEGL TKTGGDTAKY ALENKLVDAL ASSAEIEKAL TKEFGWSKTD DATA SEQUENCE KNYRAISYYD YALKTPADTG DSIGVVFANG AIMDGEETQG NVGGDTTAAQ DATA SEQUENCE IRDARLDPKV KAIVLRVNSP GGSVTASEVI RAELAAARAA GKPVVVSMGG DATA SEQUENCE MAASGGYWIS TPANYIVANP STLTGSIGIF GVITTVENSL DSIGVHTDGV DATA SEQUENCE STSPLADVSI TRALPPEAQL MMQLSIENGY KRFITLVADA RHSTPEQIDK DATA SEQUENCE IAQGHVWTGQ DAKANGLVDS LGDFDDAVAK AAELAKVKQW HLEY 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 56 R HA 0.000 nan 4.340 nan 0.000 0.208 56 R C 0.000 176.351 176.300 0.086 0.000 0.893 56 R CA 0.000 56.148 56.100 0.081 0.000 0.921 56 R CB 0.000 30.355 30.300 0.092 0.000 0.687 57 G N 0.145 109.030 108.800 0.142 0.000 2.587 57 G HA2 0.296 4.253 3.960 -0.004 0.000 0.686 57 G HA3 0.296 4.253 3.960 -0.004 0.000 0.686 57 G C -0.825 174.175 174.900 0.167 0.000 1.236 57 G CA -0.375 44.819 45.100 0.157 0.000 0.820 57 G HN 0.746 nan 8.290 nan 0.000 0.645 58 A N -0.049 122.807 122.820 0.061 0.000 2.425 58 A HA 0.616 4.933 4.320 -0.004 0.000 0.242 58 A C 0.484 177.976 177.584 -0.153 0.000 1.077 58 A CA 0.492 52.430 52.037 -0.166 0.000 0.781 58 A CB 0.881 19.362 19.000 -0.864 0.000 1.020 58 A HN 2.159 nan 8.150 nan 0.000 0.494 59 L N 1.871 123.001 121.223 -0.155 0.000 2.276 59 L HA 0.453 4.791 4.340 -0.004 0.000 0.286 59 L C -0.417 176.346 176.870 -0.177 0.000 1.061 59 L CA -0.034 54.667 54.840 -0.232 0.000 0.807 59 L CB 0.733 42.607 42.059 -0.309 0.000 1.177 59 L HN 0.615 nan 8.230 nan 0.000 0.429 60 L N 6.667 127.811 121.223 -0.131 0.000 2.264 60 L HA 0.343 4.681 4.340 -0.004 0.000 0.287 60 L C -0.576 176.264 176.870 -0.049 0.000 1.039 60 L CA -0.401 54.395 54.840 -0.073 0.000 0.829 60 L CB 0.639 42.662 42.059 -0.059 0.000 1.211 60 L HN 0.623 nan 8.230 nan 0.000 0.427 61 L N 5.047 126.219 121.223 -0.085 0.000 2.422 61 L HA 0.153 4.490 4.340 -0.004 0.000 0.256 61 L C -0.143 176.682 176.870 -0.075 0.000 1.202 61 L CA -0.423 54.331 54.840 -0.144 0.000 1.119 61 L CB -0.002 41.915 42.059 -0.237 0.000 1.383 61 L HN 0.601 nan 8.230 nan 0.000 0.411 62 D N 2.235 122.643 120.400 0.013 0.000 2.781 62 D HA 0.122 4.760 4.640 -0.004 0.000 0.254 62 D C 0.351 176.766 176.300 0.192 0.000 1.213 62 D CA -0.526 53.535 54.000 0.101 0.000 0.994 62 D CB 0.352 41.235 40.800 0.138 0.000 1.019 62 D HN 0.028 nan 8.370 nan 0.000 0.514 63 I N 0.577 121.180 120.570 0.055 0.000 2.648 63 I HA 0.076 4.243 4.170 -0.004 0.000 0.284 63 I C 0.643 176.946 176.117 0.310 0.000 1.153 63 I CA 0.106 61.478 61.300 0.119 0.000 1.426 63 I CB 0.711 38.624 38.000 -0.144 0.000 1.381 63 I HN 0.191 nan 8.210 nan 0.000 0.571 64 S N 3.627 119.575 115.700 0.414 0.000 2.659 64 S HA 0.742 5.210 4.470 -0.004 0.000 0.312 64 S C 0.062 174.807 174.600 0.241 0.000 1.114 64 S CA 0.358 58.726 58.200 0.280 0.000 1.063 64 S CB 0.922 64.219 63.200 0.162 0.000 0.996 64 S HN 1.202 nan 8.310 nan 0.000 0.478 65 G N 2.563 111.486 108.800 0.205 0.000 2.443 65 G HA2 -0.057 3.900 3.960 -0.004 0.000 0.209 65 G HA3 -0.057 3.900 3.960 -0.004 0.000 0.209 65 G C -0.554 174.421 174.900 0.126 0.000 1.176 65 G CA -0.225 44.955 45.100 0.132 0.000 1.074 65 G HN 1.776 nan 8.290 nan 0.000 0.577 66 V N -1.362 118.610 119.914 0.097 0.000 2.994 66 V HA 0.871 4.989 4.120 -0.004 0.000 0.318 66 V C 0.350 176.527 176.094 0.138 0.000 1.085 66 V CA -1.421 60.913 62.300 0.057 0.000 0.998 66 V CB 1.759 33.582 31.823 0.001 0.000 1.063 66 V HN 0.985 nan 8.190 nan 0.000 0.447 67 I N 3.469 124.123 120.570 0.141 0.000 2.359 67 I HA 0.712 4.879 4.170 -0.004 0.000 0.294 67 I C 0.100 176.236 176.117 0.031 0.000 0.987 67 I CA -0.392 60.970 61.300 0.104 0.000 1.225 67 I CB 1.149 39.226 38.000 0.127 0.000 1.366 67 I HN 0.835 nan 8.210 nan 0.000 0.466 68 V N 1.962 121.875 119.914 -0.001 0.000 3.114 68 V HA 0.567 4.685 4.120 -0.004 0.000 0.308 68 V C 0.355 176.411 176.094 -0.064 0.000 1.168 68 V CA -0.725 61.560 62.300 -0.025 0.000 1.015 68 V CB 2.137 33.949 31.823 -0.019 0.000 1.050 68 V HN 0.560 nan 8.190 nan 0.000 0.433 69 D N 0.690 121.057 120.400 -0.055 0.000 2.149 69 D HA -0.016 4.621 4.640 -0.004 0.000 0.198 69 D C 0.731 176.908 176.300 -0.205 0.000 0.990 69 D CA 1.989 55.980 54.000 -0.016 0.000 0.839 69 D CB 0.166 41.035 40.800 0.117 0.000 0.948 69 D HN 0.707 nan 8.370 nan 0.000 0.460 70 K N 0.214 120.447 120.400 -0.279 0.000 2.695 70 K HA 0.263 4.580 4.320 -0.004 0.000 0.255 70 K C -2.888 173.607 176.600 -0.175 0.000 1.016 70 K CA -1.344 54.697 56.287 -0.409 0.000 0.928 70 K CB 1.909 33.984 32.500 -0.708 0.000 1.235 70 K HN -0.238 nan 8.250 nan 0.000 0.467 93 Q N -0.929 118.897 119.800 0.042 0.000 2.527 93 Q HA 0.318 4.655 4.340 -0.004 0.000 0.252 93 Q C -0.031 176.014 176.000 0.076 0.000 0.827 93 Q CA 0.738 56.575 55.803 0.056 0.000 0.979 93 Q CB 0.825 29.578 28.738 0.026 0.000 1.248 93 Q HN 0.750 nan 8.270 nan 0.000 0.578 94 E N 1.940 122.183 120.200 0.071 0.000 2.115 94 E HA 0.295 4.642 4.350 -0.004 0.000 0.282 94 E C -1.064 175.606 176.600 0.116 0.000 0.987 94 E CA -0.419 56.026 56.400 0.074 0.000 0.797 94 E CB 1.056 30.780 29.700 0.040 0.000 1.086 94 E HN 0.283 nan 8.360 nan 0.000 0.397 95 N N 1.602 120.382 118.700 0.134 0.000 2.362 95 N HA 0.100 4.838 4.740 -0.004 0.000 0.298 95 N C -0.629 174.934 175.510 0.088 0.000 1.048 95 N CA -0.365 52.784 53.050 0.165 0.000 0.858 95 N CB 2.047 40.647 38.487 0.189 0.000 1.218 95 N HN 0.301 nan 8.380 nan 0.000 0.488 96 S N 1.816 117.574 115.700 0.097 0.000 2.499 96 S HA 0.064 4.531 4.470 -0.004 0.000 0.275 96 S C 1.369 175.961 174.600 -0.013 0.000 1.257 96 S CA -0.669 57.561 58.200 0.050 0.000 1.050 96 S CB 0.424 63.687 63.200 0.105 0.000 0.937 96 S HN 0.501 nan 8.310 nan 0.000 0.490 97 L N 5.921 127.053 121.223 -0.152 0.000 2.043 97 L HA 0.024 4.362 4.340 -0.004 0.000 0.212 97 L C 1.479 178.150 176.870 -0.331 0.000 1.075 97 L CA 2.097 56.739 54.840 -0.329 0.000 0.752 97 L CB -1.139 40.565 42.059 -0.592 0.000 0.891 97 L HN 0.814 nan 8.230 nan 0.000 0.432 98 F N -0.146 119.845 119.950 0.069 0.000 2.163 98 F HA -0.096 4.428 4.527 -0.004 0.000 0.297 98 F C 2.356 178.221 175.800 0.108 0.000 1.094 98 F CA 1.167 59.229 58.000 0.104 0.000 1.290 98 F CB -0.961 38.070 39.000 0.052 0.000 1.017 98 F HN 0.117 nan 8.300 nan 0.000 0.483 99 D N 0.706 121.251 120.400 0.242 0.000 2.149 99 D HA -0.166 4.472 4.640 -0.004 0.000 0.198 99 D C 2.416 178.840 176.300 0.208 0.000 0.990 99 D CA 1.331 55.463 54.000 0.220 0.000 0.839 99 D CB -0.393 40.541 40.800 0.223 0.000 0.948 99 D HN 0.274 nan 8.370 nan 0.000 0.460 100 I N 0.550 121.163 120.570 0.072 0.000 2.113 100 I HA -0.236 3.932 4.170 -0.004 0.000 0.238 100 I C 2.557 178.612 176.117 -0.104 0.000 1.070 100 I CA 0.675 61.898 61.300 -0.129 0.000 1.332 100 I CB -0.318 37.489 38.000 -0.322 0.000 1.044 100 I HN -0.127 nan 8.210 nan 0.000 0.402 101 V N 1.507 121.345 119.914 -0.126 0.000 2.287 101 V HA -0.296 3.821 4.120 -0.004 0.000 0.248 101 V C 2.042 178.122 176.094 -0.023 0.000 1.053 101 V CA 2.153 64.346 62.300 -0.179 0.000 1.027 101 V CB -0.898 30.686 31.823 -0.399 0.000 0.646 101 V HN 0.469 nan 8.190 nan 0.000 0.447 102 N N -0.306 118.450 118.700 0.093 0.000 2.381 102 N HA -0.100 4.638 4.740 -0.004 0.000 0.182 102 N C 1.770 177.367 175.510 0.146 0.000 1.025 102 N CA 1.543 54.680 53.050 0.145 0.000 0.888 102 N CB -0.447 38.159 38.487 0.199 0.000 0.965 102 N HN 0.485 nan 8.380 nan 0.000 0.438 103 T N 1.008 115.659 114.554 0.160 0.000 2.852 103 T HA 0.169 4.517 4.350 -0.004 0.000 0.256 103 T C 2.069 176.891 174.700 0.203 0.000 1.038 103 T CA 0.252 62.496 62.100 0.239 0.000 1.141 103 T CB -0.041 69.040 68.868 0.356 0.000 0.869 103 T HN 0.098 nan 8.240 nan 0.000 0.439 104 I N 1.153 121.765 120.570 0.070 0.000 2.151 104 I HA -0.255 3.912 4.170 -0.004 0.000 0.243 104 I C 2.789 178.989 176.117 0.138 0.000 1.080 104 I CA 1.523 62.823 61.300 -0.001 0.000 1.339 104 I CB -0.359 37.560 38.000 -0.135 0.000 1.039 104 I HN 0.129 nan 8.210 nan 0.000 0.409 105 R N 0.151 120.719 120.500 0.114 0.000 2.091 105 R HA -0.240 4.097 4.340 -0.004 0.000 0.238 105 R C 2.333 178.731 176.300 0.163 0.000 1.136 105 R CA 1.665 57.847 56.100 0.136 0.000 0.959 105 R CB -0.451 29.909 30.300 0.100 0.000 0.856 105 R HN 0.495 nan 8.270 nan 0.000 0.437 106 Q N 0.466 120.373 119.800 0.178 0.000 2.124 106 Q HA -0.133 4.205 4.340 -0.004 0.000 0.202 106 Q C 1.952 178.104 176.000 0.254 0.000 0.977 106 Q CA 1.598 57.517 55.803 0.193 0.000 0.850 106 Q CB -0.040 28.811 28.738 0.188 0.000 0.901 106 Q HN 0.381 nan 8.270 nan 0.000 0.429 107 A N 1.046 124.052 122.820 0.311 0.000 2.015 107 A HA -0.173 4.144 4.320 -0.004 0.000 0.219 107 A C 1.975 179.769 177.584 0.350 0.000 1.163 107 A CA 1.414 53.641 52.037 0.317 0.000 0.646 107 A CB -0.470 18.650 19.000 0.201 0.000 0.806 107 A HN 0.411 nan 8.150 nan 0.000 0.448 108 K N -0.291 120.311 120.400 0.337 0.000 2.103 108 K HA -0.197 4.120 4.320 -0.004 0.000 0.207 108 K C 0.604 177.189 176.600 -0.026 0.000 1.048 108 K CA 1.852 58.165 56.287 0.042 0.000 0.930 108 K CB -0.102 32.446 32.500 0.081 0.000 0.716 108 K HN 0.381 nan 8.250 nan 0.000 0.444 109 D N 0.386 120.820 120.400 0.056 0.000 2.349 109 D HA -0.036 4.602 4.640 -0.004 0.000 0.214 109 D C -0.357 175.976 176.300 0.055 0.000 1.063 109 D CA 0.261 54.283 54.000 0.037 0.000 0.847 109 D CB 0.159 40.989 40.800 0.049 0.000 0.933 109 D HN 0.205 nan 8.370 nan 0.000 0.513 110 D N 1.265 121.722 120.400 0.095 0.000 2.339 110 D HA 0.011 4.648 4.640 -0.004 0.000 0.241 110 D C 1.625 177.974 176.300 0.082 0.000 1.183 110 D CA -0.338 53.730 54.000 0.114 0.000 0.859 110 D CB 0.819 41.738 40.800 0.199 0.000 1.067 110 D HN 0.060 nan 8.370 nan 0.000 0.484 111 R N 3.320 123.857 120.500 0.062 0.000 2.170 111 R HA -0.177 4.161 4.340 -0.004 0.000 0.242 111 R C 0.552 176.891 176.300 0.066 0.000 1.145 111 R CA 1.083 57.212 56.100 0.048 0.000 0.984 111 R CB -0.197 30.126 30.300 0.038 0.000 0.869 111 R HN 0.200 nan 8.270 nan 0.000 0.455 112 N N 0.363 119.115 118.700 0.086 0.000 2.409 112 N HA 0.043 4.781 4.740 -0.004 0.000 0.179 112 N C -0.080 175.486 175.510 0.094 0.000 1.032 112 N CA 0.581 53.685 53.050 0.092 0.000 0.898 112 N CB 0.146 38.696 38.487 0.105 0.000 0.971 112 N HN 0.142 nan 8.380 nan 0.000 0.441 113 I N 1.069 121.698 120.570 0.098 0.000 2.371 113 I HA 0.083 4.251 4.170 -0.004 0.000 0.290 113 I C 1.145 177.370 176.117 0.180 0.000 1.028 113 I CA 0.092 61.463 61.300 0.118 0.000 1.345 113 I CB 0.796 38.862 38.000 0.109 0.000 1.407 113 I HN 0.001 nan 8.210 nan 0.000 0.501 114 T N 1.239 115.952 114.554 0.266 0.000 3.085 114 T HA 0.591 4.938 4.350 -0.004 0.000 0.264 114 T C 0.544 175.486 174.700 0.403 0.000 1.019 114 T CA -0.112 62.141 62.100 0.256 0.000 0.910 114 T CB 0.327 69.326 68.868 0.220 0.000 1.059 114 T HN 0.882 nan 8.240 nan 0.000 0.542 115 G N 0.521 109.690 108.800 0.615 0.000 2.316 115 G HA2 0.481 4.438 3.960 -0.004 0.000 0.296 115 G HA3 0.481 4.438 3.960 -0.004 0.000 0.296 115 G C -2.287 172.891 174.900 0.463 0.000 1.399 115 G CA -1.035 44.516 45.100 0.751 0.000 0.833 115 G HN 0.289 nan 8.290 nan 0.000 0.565 116 I N 0.327 121.042 120.570 0.242 0.000 2.466 116 I HA 0.491 4.659 4.170 -0.004 0.000 0.289 116 I C -0.452 175.704 176.117 0.066 0.000 1.026 116 I CA -1.101 60.141 61.300 -0.097 0.000 1.078 116 I CB 2.316 40.002 38.000 -0.524 0.000 1.249 116 I HN 0.292 nan 8.210 nan 0.000 0.429 117 V N 6.930 126.850 119.914 0.010 0.000 2.384 117 V HA 0.408 4.526 4.120 -0.004 0.000 0.287 117 V C 0.072 176.193 176.094 0.046 0.000 1.020 117 V CA -0.535 61.829 62.300 0.107 0.000 0.850 117 V CB 1.514 33.382 31.823 0.075 0.000 0.987 117 V HN 0.657 nan 8.190 nan 0.000 0.436 118 M N 4.360 124.010 119.600 0.084 0.000 2.077 118 M HA 0.329 4.806 4.480 -0.004 0.000 0.348 118 M C -0.534 175.835 176.300 0.115 0.000 1.252 118 M CA -0.057 55.273 55.300 0.051 0.000 1.096 118 M CB 0.598 33.224 32.600 0.043 0.000 1.568 118 M HN 0.565 nan 8.290 nan 0.000 0.456 119 D N 4.868 125.316 120.400 0.080 0.000 2.472 119 D HA 0.281 4.919 4.640 -0.004 0.000 0.234 119 D C -0.252 176.109 176.300 0.102 0.000 1.088 119 D CA -0.195 53.865 54.000 0.100 0.000 0.882 119 D CB 0.687 41.538 40.800 0.086 0.000 1.037 119 D HN 0.593 nan 8.370 nan 0.000 0.520 120 L N 3.990 125.299 121.223 0.144 0.000 2.791 120 L HA 0.163 4.501 4.340 -0.004 0.000 0.239 120 L C 2.104 179.117 176.870 0.239 0.000 1.203 120 L CA -0.217 54.742 54.840 0.198 0.000 1.002 120 L CB 0.032 42.248 42.059 0.261 0.000 1.295 120 L HN 0.291 nan 8.230 nan 0.000 0.504 121 K N -0.927 119.561 120.400 0.147 0.000 2.283 121 K HA -0.120 4.197 4.320 -0.004 0.000 0.202 121 K C 0.817 177.496 176.600 0.131 0.000 1.048 121 K CA 1.432 57.784 56.287 0.109 0.000 0.948 121 K CB -0.155 32.378 32.500 0.056 0.000 0.742 121 K HN 0.347 nan 8.250 nan 0.000 0.458 122 N N -0.188 118.614 118.700 0.169 0.000 2.282 122 N HA 0.121 4.858 4.740 -0.004 0.000 0.240 122 N C -1.432 174.209 175.510 0.218 0.000 1.182 122 N CA -0.560 52.581 53.050 0.152 0.000 0.874 122 N CB 0.402 38.967 38.487 0.130 0.000 1.126 122 N HN 0.089 nan 8.380 nan 0.000 0.516 123 F N 1.178 121.181 119.950 0.090 0.000 2.385 123 F HA 0.543 5.068 4.527 -0.004 0.000 0.360 123 F C 0.649 176.506 175.800 0.096 0.000 1.122 123 F CA -0.985 57.071 58.000 0.094 0.000 1.090 123 F CB 0.926 39.987 39.000 0.101 0.000 1.150 123 F HN -0.103 nan 8.300 nan 0.000 0.472 124 A N 4.356 126.931 122.820 -0.407 0.000 2.275 124 A HA 0.627 4.944 4.320 -0.004 0.000 0.212 124 A C 0.984 178.274 177.584 -0.492 0.000 1.201 124 A CA 0.494 52.333 52.037 -0.331 0.000 0.843 124 A CB -1.097 17.821 19.000 -0.137 0.000 0.873 124 A HN 1.699 nan 8.150 nan 0.000 0.492 125 G N -2.891 105.271 108.800 -1.063 0.000 2.423 125 G HA2 0.508 4.465 3.960 -0.004 0.000 0.684 125 G HA3 0.508 4.465 3.960 -0.004 0.000 0.684 125 G C -0.222 174.481 174.900 -0.327 0.000 1.309 125 G CA -0.382 44.304 45.100 -0.691 0.000 0.950 125 G HN 1.564 nan 8.290 nan 0.000 0.587 126 G N -0.880 107.881 108.800 -0.065 0.000 2.649 126 G HA2 0.794 4.752 3.960 -0.004 0.000 0.290 126 G HA3 0.794 4.752 3.960 -0.004 0.000 0.290 126 G C -0.736 174.164 174.900 -0.001 0.000 1.426 126 G CA 0.536 45.652 45.100 0.026 0.000 0.794 126 G HN 1.471 nan 8.290 nan 0.000 0.483 127 D N -1.097 119.298 120.400 -0.009 0.000 2.357 127 D HA 0.214 4.852 4.640 -0.004 0.000 0.242 127 D C 1.328 177.609 176.300 -0.031 0.000 1.153 127 D CA -0.386 53.596 54.000 -0.030 0.000 0.918 127 D CB 1.333 42.120 40.800 -0.022 0.000 1.181 127 D HN 0.507 nan 8.370 nan 0.000 0.435 128 Q N 0.570 120.344 119.800 -0.044 0.000 2.050 128 Q HA -0.095 4.242 4.340 -0.004 0.000 0.202 128 Q C -0.832 175.168 176.000 0.001 0.000 0.980 128 Q CA 1.441 57.198 55.803 -0.077 0.000 0.840 128 Q CB -0.926 27.823 28.738 0.018 0.000 0.898 128 Q HN 0.441 nan 8.270 nan 0.000 0.424 129 P HA -0.115 nan 4.420 nan 0.000 0.216 129 P C 0.946 178.298 177.300 0.086 0.000 1.150 129 P CA 1.670 64.817 63.100 0.079 0.000 0.843 129 P CB 0.020 31.754 31.700 0.058 0.000 0.787 130 S N -1.676 114.056 115.700 0.053 0.000 2.395 130 S HA 0.017 4.484 4.470 -0.004 0.000 0.225 130 S C 1.814 176.464 174.600 0.083 0.000 1.027 130 S CA 1.034 59.265 58.200 0.052 0.000 0.965 130 S CB -0.642 62.562 63.200 0.006 0.000 0.812 130 S HN 0.162 nan 8.310 nan 0.000 0.482 131 M N 0.885 120.536 119.600 0.084 0.000 2.288 131 M HA -0.024 4.454 4.480 -0.004 0.000 0.266 131 M C 2.411 178.827 176.300 0.193 0.000 1.072 131 M CA 0.884 56.264 55.300 0.135 0.000 1.132 131 M CB -0.265 32.425 32.600 0.150 0.000 1.386 131 M HN 0.325 nan 8.290 nan 0.000 0.432 132 Q N -0.241 119.714 119.800 0.258 0.000 2.119 132 Q HA -0.217 4.121 4.340 -0.004 0.000 0.201 132 Q C 1.949 178.006 176.000 0.094 0.000 0.972 132 Q CA 1.475 57.436 55.803 0.263 0.000 0.847 132 Q CB -0.059 28.871 28.738 0.320 0.000 0.903 132 Q HN 0.470 nan 8.270 nan 0.000 0.433 133 Y N 0.949 121.235 120.300 -0.023 0.000 2.145 133 Y HA -0.215 4.332 4.550 -0.004 0.000 0.286 133 Y C 1.791 177.610 175.900 -0.135 0.000 1.145 133 Y CA 1.554 59.626 58.100 -0.047 0.000 1.148 133 Y CB -0.332 38.109 38.460 -0.031 0.000 0.981 133 Y HN 0.117 nan 8.280 nan 0.000 0.507 134 I N -0.406 120.043 120.570 -0.202 0.000 2.286 134 I HA -0.258 3.910 4.170 -0.004 0.000 0.248 134 I C 2.630 178.453 176.117 -0.490 0.000 1.115 134 I CA 1.176 62.260 61.300 -0.359 0.000 1.392 134 I CB -1.050 36.782 38.000 -0.279 0.000 1.065 134 I HN 0.341 nan 8.210 nan 0.000 0.418 135 G N 1.123 109.479 108.800 -0.741 0.000 2.553 135 G HA2 -0.371 3.586 3.960 -0.004 0.000 0.218 135 G HA3 -0.371 3.586 3.960 -0.004 0.000 0.218 135 G C 1.646 176.115 174.900 -0.720 0.000 1.195 135 G CA 1.259 45.421 45.100 -1.564 0.000 0.779 135 G HN 0.315 nan 8.290 nan 0.000 0.577 136 K N 0.522 120.705 120.400 -0.361 0.000 2.107 136 K HA -0.157 4.161 4.320 -0.004 0.000 0.211 136 K C 2.717 179.241 176.600 -0.127 0.000 1.049 136 K CA 1.704 57.917 56.287 -0.123 0.000 0.927 136 K CB -0.356 32.137 32.500 -0.011 0.000 0.714 136 K HN 0.279 nan 8.250 nan 0.000 0.452 137 A N 0.320 123.009 122.820 -0.219 0.000 1.968 137 A HA -0.072 4.245 4.320 -0.004 0.000 0.217 137 A C 1.918 179.457 177.584 -0.075 0.000 1.169 137 A CA 0.818 52.766 52.037 -0.150 0.000 0.638 137 A CB -0.305 18.560 19.000 -0.226 0.000 0.812 137 A HN 0.244 nan 8.150 nan 0.000 0.446 138 L N 0.045 121.177 121.223 -0.151 0.000 2.005 138 L HA -0.084 4.254 4.340 -0.004 0.000 0.207 138 L C 2.278 179.181 176.870 0.055 0.000 1.072 138 L CA 1.857 56.649 54.840 -0.080 0.000 0.744 138 L CB -0.965 40.995 42.059 -0.166 0.000 0.895 138 L HN 0.337 nan 8.230 nan 0.000 0.433 139 K N -0.436 119.995 120.400 0.052 0.000 2.089 139 K HA -0.257 4.061 4.320 -0.004 0.000 0.210 139 K C 1.936 178.580 176.600 0.073 0.000 1.048 139 K CA 2.005 58.345 56.287 0.088 0.000 0.926 139 K CB -0.069 32.492 32.500 0.102 0.000 0.714 139 K HN 0.456 nan 8.250 nan 0.000 0.448 140 E N -0.434 119.805 120.200 0.065 0.000 2.072 140 E HA -0.169 4.179 4.350 -0.004 0.000 0.190 140 E C 1.814 178.468 176.600 0.089 0.000 0.982 140 E CA 0.900 57.338 56.400 0.063 0.000 0.803 140 E CB -0.157 29.575 29.700 0.053 0.000 0.755 140 E HN 0.241 nan 8.360 nan 0.000 0.453 141 F N 1.925 121.858 119.950 -0.029 0.000 2.134 141 F HA -0.171 4.353 4.527 -0.004 0.000 0.299 141 F C 2.245 178.031 175.800 -0.024 0.000 1.097 141 F CA 1.503 59.489 58.000 -0.023 0.000 1.264 141 F CB 0.084 39.064 39.000 -0.033 0.000 1.001 141 F HN -0.201 nan 8.300 nan 0.000 0.479 142 R N 0.137 120.765 120.500 0.212 0.000 2.081 142 R HA -0.171 4.166 4.340 -0.004 0.000 0.235 142 R C 1.722 178.014 176.300 -0.014 0.000 1.131 142 R CA 1.721 57.875 56.100 0.090 0.000 0.960 142 R CB -0.598 29.753 30.300 0.085 0.000 0.856 142 R HN 0.256 nan 8.270 nan 0.000 0.436 143 D N -0.301 120.096 120.400 -0.006 0.000 2.309 143 D HA -0.105 4.533 4.640 -0.004 0.000 0.212 143 D C 1.621 177.887 176.300 -0.056 0.000 0.968 143 D CA 1.193 55.179 54.000 -0.024 0.000 0.882 143 D CB -0.065 40.732 40.800 -0.004 0.000 0.918 143 D HN 0.210 nan 8.370 nan 0.000 0.503 144 S N -1.103 114.536 115.700 -0.102 0.000 2.603 144 S HA 0.217 4.685 4.470 -0.004 0.000 0.220 144 S C 1.712 176.221 174.600 -0.152 0.000 0.967 144 S CA 0.733 58.850 58.200 -0.139 0.000 0.920 144 S CB 0.160 63.234 63.200 -0.209 0.000 0.773 144 S HN 0.281 nan 8.310 nan 0.000 0.529 145 G N 0.765 109.484 108.800 -0.135 0.000 2.175 145 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.244 145 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.244 145 G C -0.098 174.719 174.900 -0.139 0.000 0.982 145 G CA 0.125 45.156 45.100 -0.115 0.000 0.641 145 G HN 0.599 nan 8.290 nan 0.000 0.527 146 K N 1.840 122.094 120.400 -0.243 0.000 2.205 146 K HA 0.463 4.781 4.320 -0.004 0.000 0.279 146 K C -2.269 174.335 176.600 0.006 0.000 1.027 146 K CA -1.584 54.578 56.287 -0.209 0.000 0.932 146 K CB 1.587 33.725 32.500 -0.603 0.000 1.032 146 K HN 0.123 nan 8.250 nan 0.000 0.466 147 P HA 0.111 nan 4.420 nan 0.000 0.279 147 P C -0.772 176.513 177.300 -0.025 0.000 1.239 147 P CA -0.399 62.649 63.100 -0.087 0.000 0.789 147 P CB 1.000 32.547 31.700 -0.255 0.000 0.933 148 V N 4.398 124.195 119.914 -0.195 0.000 2.487 148 V HA 0.335 4.453 4.120 -0.004 0.000 0.298 148 V C -0.679 175.258 176.094 -0.263 0.000 1.028 148 V CA -0.401 61.813 62.300 -0.144 0.000 0.860 148 V CB 0.892 32.688 31.823 -0.045 0.000 0.991 148 V HN 0.406 nan 8.190 nan 0.000 0.427 149 Y N 2.333 122.748 120.300 0.192 0.000 2.429 149 Y HA 0.779 5.327 4.550 -0.004 0.000 0.342 149 Y C 0.348 176.384 175.900 0.227 0.000 1.004 149 Y CA -0.857 57.401 58.100 0.264 0.000 1.075 149 Y CB 2.117 40.854 38.460 0.463 0.000 1.214 149 Y HN 0.672 nan 8.280 nan 0.000 0.455 150 A N 2.650 125.729 122.820 0.431 0.000 2.303 150 A HA 0.793 5.110 4.320 -0.004 0.000 0.320 150 A C -0.974 176.932 177.584 0.537 0.000 1.192 150 A CA -0.677 51.593 52.037 0.389 0.000 0.821 150 A CB 0.362 19.519 19.000 0.261 0.000 1.188 150 A HN 0.759 nan 8.150 nan 0.000 0.492 151 V N 0.146 120.322 119.914 0.435 0.000 2.680 151 V HA 1.048 5.165 4.120 -0.004 0.000 0.309 151 V C 0.015 176.240 176.094 0.219 0.000 1.052 151 V CA 0.037 62.548 62.300 0.351 0.000 0.908 151 V CB 1.305 33.200 31.823 0.120 0.000 1.001 151 V HN 1.894 nan 8.190 nan 0.000 0.431 152 G N 2.185 111.047 108.800 0.104 0.000 2.556 152 G HA2 0.434 4.392 3.960 -0.004 0.000 0.294 152 G HA3 0.434 4.392 3.960 -0.004 0.000 0.294 152 G C -0.256 174.570 174.900 -0.123 0.000 1.516 152 G CA -0.192 44.816 45.100 -0.152 0.000 0.824 152 G HN 0.638 nan 8.290 nan 0.000 0.535 153 E N 0.174 120.315 120.200 -0.100 0.000 2.077 153 E HA -0.052 4.295 4.350 -0.004 0.000 0.193 153 E C 0.557 177.118 176.600 -0.065 0.000 0.989 153 E CA 1.041 57.415 56.400 -0.044 0.000 0.800 153 E CB 0.126 29.812 29.700 -0.023 0.000 0.746 153 E HN 0.460 nan 8.360 nan 0.000 0.452 154 N N -0.882 117.718 118.700 -0.166 0.000 2.525 154 N HA 0.301 5.039 4.740 -0.004 0.000 0.270 154 N C -1.360 173.957 175.510 -0.321 0.000 1.321 154 N CA -0.469 52.511 53.050 -0.116 0.000 0.797 154 N CB 1.663 40.151 38.487 0.000 0.000 1.529 154 N HN -0.101 nan 8.380 nan 0.000 0.491 155 Y N 0.259 120.661 120.300 0.170 0.000 2.338 155 Y HA 0.233 4.781 4.550 -0.004 0.000 0.333 155 Y C 0.822 176.848 175.900 0.209 0.000 0.968 155 Y CA -0.745 57.490 58.100 0.225 0.000 1.123 155 Y CB 1.511 40.155 38.460 0.307 0.000 1.165 155 Y HN 0.458 nan 8.280 nan 0.000 0.452 156 S N 1.175 117.087 115.700 0.353 0.000 2.608 156 S HA 0.012 4.480 4.470 -0.004 0.000 0.261 156 S C 1.190 176.018 174.600 0.381 0.000 1.314 156 S CA -0.449 57.938 58.200 0.311 0.000 0.992 156 S CB 1.180 64.526 63.200 0.244 0.000 0.935 156 S HN 0.907 nan 8.310 nan 0.000 0.564 157 Q N 0.997 120.978 119.800 0.302 0.000 2.170 157 Q HA -0.062 4.275 4.340 -0.004 0.000 0.203 157 Q C 2.005 178.307 176.000 0.504 0.000 0.976 157 Q CA 1.708 57.705 55.803 0.324 0.000 0.858 157 Q CB -1.056 27.678 28.738 -0.006 0.000 0.907 157 Q HN 0.975 nan 8.270 nan 0.000 0.433 158 G N 0.212 109.247 108.800 0.392 0.000 2.414 158 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.215 158 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.215 158 G C 1.171 176.409 174.900 0.563 0.000 1.188 158 G CA 0.757 46.102 45.100 0.409 0.000 0.783 158 G HN 0.399 nan 8.290 nan 0.000 0.537 159 Q N -1.009 119.124 119.800 0.555 0.000 2.152 159 Q HA -0.197 4.141 4.340 -0.004 0.000 0.206 159 Q C 2.219 178.559 176.000 0.566 0.000 0.985 159 Q CA 1.657 57.852 55.803 0.653 0.000 0.863 159 Q CB -0.297 28.815 28.738 0.624 0.000 0.904 159 Q HN 0.656 nan 8.270 nan 0.000 0.422 160 Y N -0.432 120.110 120.300 0.404 0.000 2.243 160 Y HA -0.249 4.299 4.550 -0.004 0.000 0.293 160 Y C 2.015 177.996 175.900 0.135 0.000 1.124 160 Y CA 1.109 59.308 58.100 0.164 0.000 1.159 160 Y CB -0.433 38.129 38.460 0.171 0.000 1.008 160 Y HN 0.123 nan 8.280 nan 0.000 0.527 161 Y N 0.365 120.719 120.300 0.090 0.000 2.062 161 Y HA -0.381 4.167 4.550 -0.004 0.000 0.276 161 Y C 2.325 178.215 175.900 -0.016 0.000 1.189 161 Y CA 2.401 60.434 58.100 -0.113 0.000 1.130 161 Y CB -0.702 37.806 38.460 0.081 0.000 0.959 161 Y HN 0.219 nan 8.280 nan 0.000 0.499 162 L N -0.867 120.568 121.223 0.352 0.000 2.027 162 L HA -0.202 4.135 4.340 -0.004 0.000 0.206 162 L C 2.694 179.628 176.870 0.107 0.000 1.074 162 L CA 1.252 56.254 54.840 0.271 0.000 0.745 162 L CB -0.868 41.284 42.059 0.156 0.000 0.898 162 L HN 0.386 nan 8.230 nan 0.000 0.433 163 A N -0.373 122.444 122.820 -0.005 0.000 2.024 163 A HA -0.218 4.099 4.320 -0.004 0.000 0.220 163 A C 2.331 179.760 177.584 -0.259 0.000 1.164 163 A CA 1.776 53.759 52.037 -0.090 0.000 0.643 163 A CB -0.642 18.274 19.000 -0.141 0.000 0.806 163 A HN 0.575 nan 8.150 nan 0.000 0.451 164 S N -1.589 113.803 115.700 -0.513 0.000 2.603 164 S HA 0.035 4.502 4.470 -0.004 0.000 0.229 164 S C 1.141 175.376 174.600 -0.609 0.000 0.972 164 S CA 0.569 58.348 58.200 -0.703 0.000 0.935 164 S CB -0.756 61.821 63.200 -1.038 0.000 0.769 164 S HN 0.392 nan 8.310 nan 0.000 0.536 165 F N 2.053 121.811 119.950 -0.320 0.000 2.789 165 F HA 0.485 5.009 4.527 -0.004 0.000 0.300 165 F C 1.597 177.294 175.800 -0.172 0.000 1.132 165 F CA -0.089 57.770 58.000 -0.234 0.000 1.404 165 F CB -0.316 38.561 39.000 -0.205 0.000 1.114 165 F HN 0.273 nan 8.300 nan 0.000 0.584 166 A N 0.314 123.107 122.820 -0.046 0.000 2.332 166 A HA 0.136 4.454 4.320 -0.004 0.000 0.258 166 A C 1.357 178.891 177.584 -0.084 0.000 1.087 166 A CA -0.374 51.638 52.037 -0.041 0.000 0.802 166 A CB 0.222 19.222 19.000 0.001 0.000 1.042 166 A HN 0.266 nan 8.150 nan 0.000 0.489 167 N N -0.051 118.588 118.700 -0.102 0.000 2.166 167 N HA -0.069 4.669 4.740 -0.004 0.000 0.186 167 N C -0.029 175.411 175.510 -0.115 0.000 1.019 167 N CA 1.151 54.129 53.050 -0.121 0.000 0.856 167 N CB 0.081 38.467 38.487 -0.168 0.000 0.993 167 N HN 0.413 nan 8.380 nan 0.000 0.426 168 K N 0.883 121.230 120.400 -0.088 0.000 2.615 168 K HA 0.375 4.693 4.320 -0.004 0.000 0.249 168 K C -1.452 175.120 176.600 -0.046 0.000 0.977 168 K CA -0.297 55.921 56.287 -0.115 0.000 0.833 168 K CB 1.361 33.802 32.500 -0.098 0.000 1.208 168 K HN -0.068 nan 8.250 nan 0.000 0.443 169 I N 3.307 123.827 120.570 -0.084 0.000 2.330 169 I HA 0.310 4.477 4.170 -0.004 0.000 0.289 169 I C -0.047 176.120 176.117 0.084 0.000 1.001 169 I CA -0.757 60.574 61.300 0.053 0.000 1.193 169 I CB 1.008 39.011 38.000 0.004 0.000 1.345 169 I HN 0.237 nan 8.210 nan 0.000 0.461 170 W N 7.474 128.899 121.300 0.207 0.000 2.335 170 W HA 0.400 5.058 4.660 -0.004 0.000 0.307 170 W C -0.680 175.993 176.519 0.258 0.000 1.117 170 W CA -0.588 56.867 57.345 0.183 0.000 1.228 170 W CB 1.655 31.193 29.460 0.130 0.000 1.240 170 W HN 0.227 nan 8.180 nan 0.000 0.468 171 L N 3.364 124.843 121.223 0.427 0.000 2.334 171 L HA 0.429 4.767 4.340 -0.004 0.000 0.273 171 L C 0.403 177.416 176.870 0.237 0.000 1.013 171 L CA -0.255 54.791 54.840 0.343 0.000 0.816 171 L CB 1.863 44.108 42.059 0.311 0.000 1.278 171 L HN 0.272 nan 8.230 nan 0.000 0.431 172 S N 3.669 119.466 115.700 0.162 0.000 2.572 172 S HA 0.322 4.790 4.470 -0.004 0.000 0.279 172 S C -1.799 172.867 174.600 0.110 0.000 1.341 172 S CA -0.654 57.613 58.200 0.112 0.000 1.043 172 S CB 0.752 63.994 63.200 0.070 0.000 0.887 172 S HN 0.633 nan 8.310 nan 0.000 0.516 173 P HA 0.009 nan 4.420 nan 0.000 0.225 173 P C 0.712 178.057 177.300 0.074 0.000 1.148 173 P CA 0.800 63.951 63.100 0.084 0.000 0.779 173 P CB 0.136 31.878 31.700 0.070 0.000 0.780 174 Q N -0.951 118.889 119.800 0.067 0.000 2.247 174 Q HA 0.236 4.574 4.340 -0.004 0.000 0.204 174 Q C 1.072 177.112 176.000 0.067 0.000 0.872 174 Q CA -0.019 55.820 55.803 0.060 0.000 0.951 174 Q CB 0.188 28.953 28.738 0.046 0.000 1.099 174 Q HN 0.130 nan 8.270 nan 0.000 0.501 175 G N 0.245 109.094 108.800 0.082 0.000 2.651 175 G HA2 0.339 4.296 3.960 -0.004 0.000 0.260 175 G HA3 0.339 4.296 3.960 -0.004 0.000 0.260 175 G C -0.763 174.206 174.900 0.114 0.000 1.216 175 G CA -0.190 44.964 45.100 0.091 0.000 0.913 175 G HN 0.105 nan 8.290 nan 0.000 0.535 176 V N -0.388 119.601 119.914 0.125 0.000 2.876 176 V HA 0.599 4.717 4.120 -0.004 0.000 0.312 176 V C -0.785 175.421 176.094 0.188 0.000 1.085 176 V CA -0.719 61.665 62.300 0.141 0.000 0.945 176 V CB 2.325 34.211 31.823 0.105 0.000 1.017 176 V HN 0.548 nan 8.190 nan 0.000 0.428 177 V N 4.779 124.792 119.914 0.166 0.000 2.347 177 V HA 0.410 4.528 4.120 -0.004 0.000 0.280 177 V C -0.461 175.689 176.094 0.093 0.000 1.021 177 V CA -0.364 61.998 62.300 0.102 0.000 0.847 177 V CB 1.402 33.136 31.823 -0.149 0.000 0.990 177 V HN 0.938 nan 8.190 nan 0.000 0.444 178 D N 5.343 125.828 120.400 0.143 0.000 2.499 178 D HA 0.356 4.993 4.640 -0.004 0.000 0.225 178 D C -0.808 175.580 176.300 0.146 0.000 1.124 178 D CA -0.265 53.843 54.000 0.181 0.000 0.938 178 D CB 0.547 41.477 40.800 0.217 0.000 1.014 178 D HN 0.165 nan 8.370 nan 0.000 0.517 179 L N 3.760 125.031 121.223 0.080 0.000 2.282 179 L HA 0.377 4.715 4.340 -0.004 0.000 0.288 179 L C 0.516 177.241 176.870 -0.242 0.000 1.033 179 L CA -0.345 54.428 54.840 -0.111 0.000 0.807 179 L CB 1.204 43.317 42.059 0.089 0.000 1.209 179 L HN 0.529 nan 8.230 nan 0.000 0.423 180 H N 0.509 119.290 119.070 -0.481 0.000 3.935 180 H HA 0.623 5.176 4.556 -0.004 0.000 0.264 180 H C 0.533 175.327 175.328 -0.891 0.000 1.148 180 H CA -0.154 55.585 56.048 -0.515 0.000 1.177 180 H CB 0.248 29.881 29.762 -0.216 0.000 1.511 180 H HN 0.708 nan 8.280 nan 0.000 0.745 181 G N 0.325 108.201 108.800 -1.540 0.000 2.447 181 G HA2 0.008 3.966 3.960 -0.004 0.000 0.220 181 G HA3 0.008 3.966 3.960 -0.004 0.000 0.220 181 G C -1.463 172.730 174.900 -1.178 0.000 1.261 181 G CA -0.535 43.202 45.100 -2.272 0.000 1.000 181 G HN 0.159 nan 8.290 nan 0.000 0.515 182 F N 0.856 120.275 119.950 -0.885 0.000 2.546 182 F HA 0.908 5.433 4.527 -0.004 0.000 0.320 182 F C 0.777 176.420 175.800 -0.262 0.000 1.076 182 F CA -0.790 56.990 58.000 -0.368 0.000 0.928 182 F CB 1.986 40.888 39.000 -0.163 0.000 1.189 182 F HN 1.355 nan 8.300 nan 0.000 0.465 183 A N 1.110 123.966 122.820 0.059 0.000 2.572 183 A HA 0.744 5.061 4.320 -0.004 0.000 0.295 183 A C -0.985 176.587 177.584 -0.020 0.000 1.072 183 A CA -0.607 51.417 52.037 -0.023 0.000 0.691 183 A CB 1.874 20.851 19.000 -0.039 0.000 1.291 183 A HN 0.613 nan 8.150 nan 0.000 0.404 184 T N 1.196 115.725 114.554 -0.043 0.000 2.932 184 T HA 0.667 5.014 4.350 -0.004 0.000 0.289 184 T C -0.793 173.904 174.700 -0.005 0.000 1.039 184 T CA -0.594 61.500 62.100 -0.010 0.000 1.024 184 T CB 0.784 69.638 68.868 -0.022 0.000 1.090 184 T HN 0.679 nan 8.240 nan 0.000 0.496 185 N N 0.870 119.576 118.700 0.011 0.000 2.452 185 N HA 0.502 5.240 4.740 -0.004 0.000 0.277 185 N C -1.357 174.149 175.510 -0.006 0.000 1.078 185 N CA -0.463 52.594 53.050 0.011 0.000 0.947 185 N CB 1.917 40.402 38.487 -0.004 0.000 1.655 185 N HN 0.833 nan 8.380 nan 0.000 0.490 186 G N 1.844 110.640 108.800 -0.007 0.000 2.690 186 G HA2 0.548 4.506 3.960 -0.004 0.000 0.293 186 G HA3 0.548 4.506 3.960 -0.004 0.000 0.293 186 G C -1.182 173.573 174.900 -0.242 0.000 1.399 186 G CA -0.566 44.439 45.100 -0.159 0.000 0.890 186 G HN 0.397 nan 8.290 nan 0.000 0.485 187 L N 0.330 121.317 121.223 -0.392 0.000 2.350 187 L HA 0.499 4.837 4.340 -0.004 0.000 0.275 187 L C -0.870 175.387 176.870 -1.022 0.000 1.099 187 L CA -0.646 53.918 54.840 -0.461 0.000 0.808 187 L CB 0.954 42.849 42.059 -0.274 0.000 1.149 187 L HN 0.466 nan 8.230 nan 0.000 0.442 188 Y N 1.386 121.287 120.300 -0.665 0.000 2.425 188 Y HA 0.357 4.905 4.550 -0.005 0.000 0.344 188 Y C -0.464 175.102 175.900 -0.558 0.000 0.969 188 Y CA -0.428 57.288 58.100 -0.641 0.000 1.052 188 Y CB 1.583 39.856 38.460 -0.311 0.000 1.215 188 Y HN 0.371 nan 8.280 nan 0.000 0.451 189 Y N 0.009 120.285 120.300 -0.040 0.000 2.767 189 Y HA 0.253 4.802 4.550 -0.002 0.000 0.254 189 Y C 1.664 177.537 175.900 -0.044 0.000 1.133 189 Y CA -1.113 56.941 58.100 -0.077 0.000 1.225 189 Y CB 0.136 38.492 38.460 -0.172 0.000 1.312 189 Y HN 0.530 nan 8.280 nan 0.000 0.560 190 K N 0.909 121.372 120.400 0.105 0.000 2.052 190 K HA -0.240 4.078 4.320 -0.004 0.000 0.215 190 K C 1.723 178.362 176.600 0.065 0.000 1.053 190 K CA 2.328 58.663 56.287 0.080 0.000 0.934 190 K CB -0.144 32.385 32.500 0.049 0.000 0.717 190 K HN 0.279 nan 8.250 nan 0.000 0.450 191 S N 0.960 116.691 115.700 0.052 0.000 2.368 191 S HA -0.134 4.333 4.470 -0.004 0.000 0.224 191 S C 1.733 176.355 174.600 0.036 0.000 1.029 191 S CA 1.069 59.290 58.200 0.034 0.000 0.988 191 S CB -0.276 62.938 63.200 0.022 0.000 0.838 191 S HN 0.313 nan 8.310 nan 0.000 0.462 192 L N 2.242 123.497 121.223 0.054 0.000 1.989 192 L HA -0.076 4.262 4.340 -0.004 0.000 0.211 192 L C 1.955 178.833 176.870 0.013 0.000 1.071 192 L CA 1.729 56.587 54.840 0.030 0.000 0.749 192 L CB -0.767 41.311 42.059 0.032 0.000 0.890 192 L HN 0.283 nan 8.230 nan 0.000 0.431 193 L N -0.596 120.644 121.223 0.027 0.000 2.042 193 L HA -0.249 4.088 4.340 -0.004 0.000 0.210 193 L C 2.304 179.185 176.870 0.017 0.000 1.076 193 L CA 1.467 56.320 54.840 0.023 0.000 0.749 193 L CB -0.968 41.127 42.059 0.060 0.000 0.893 193 L HN 0.328 nan 8.230 nan 0.000 0.432 194 D N 0.266 120.677 120.400 0.020 0.000 2.117 194 D HA -0.148 4.489 4.640 -0.004 0.000 0.197 194 D C 2.219 178.521 176.300 0.005 0.000 0.987 194 D CA 1.159 55.165 54.000 0.010 0.000 0.829 194 D CB -0.034 40.772 40.800 0.009 0.000 0.961 194 D HN 0.282 nan 8.370 nan 0.000 0.460 195 K N 0.072 120.474 120.400 0.005 0.000 2.147 195 K HA -0.002 4.316 4.320 -0.004 0.000 0.205 195 K C 2.003 178.601 176.600 -0.004 0.000 1.049 195 K CA 0.538 56.825 56.287 0.000 0.000 0.936 195 K CB 0.051 32.551 32.500 -0.000 0.000 0.722 195 K HN 0.167 nan 8.250 nan 0.000 0.446 196 L N 0.372 121.591 121.223 -0.006 0.000 2.558 196 L HA 0.040 4.378 4.340 -0.004 0.000 0.225 196 L C 0.322 177.188 176.870 -0.007 0.000 1.128 196 L CA 0.380 55.214 54.840 -0.011 0.000 0.868 196 L CB -0.046 42.003 42.059 -0.018 0.000 1.006 196 L HN 0.198 nan 8.230 nan 0.000 0.454 197 K N -0.853 119.545 120.400 -0.002 0.000 3.339 197 K HA -0.137 4.180 4.320 -0.004 0.000 0.299 197 K C -0.069 176.532 176.600 0.002 0.000 1.270 197 K CA -0.027 56.259 56.287 -0.000 0.000 0.875 197 K CB -1.739 30.761 32.500 -0.001 0.000 1.298 197 K HN 0.053 nan 8.250 nan 0.000 0.485 198 V N 1.714 121.630 119.914 0.004 0.000 2.715 198 V HA 0.040 4.157 4.120 -0.004 0.000 0.299 198 V C 0.777 176.869 176.094 -0.004 0.000 1.054 198 V CA 0.118 62.425 62.300 0.010 0.000 1.077 198 V CB 1.672 33.509 31.823 0.023 0.000 0.972 198 V HN 0.186 nan 8.190 nan 0.000 0.484 199 S N 3.104 118.796 115.700 -0.013 0.000 2.438 199 S HA 0.425 4.893 4.470 -0.004 0.000 0.293 199 S C 0.067 174.572 174.600 -0.158 0.000 1.141 199 S CA -0.501 57.644 58.200 -0.092 0.000 1.080 199 S CB 1.098 64.269 63.200 -0.049 0.000 0.978 199 S HN 0.827 nan 8.310 nan 0.000 0.479 200 T N 4.165 118.571 114.554 -0.247 0.000 2.794 200 T HA 0.362 4.709 4.350 -0.004 0.000 0.280 200 T C -0.651 173.777 174.700 -0.452 0.000 0.987 200 T CA -0.506 61.473 62.100 -0.203 0.000 0.993 200 T CB 0.371 69.222 68.868 -0.029 0.000 0.939 200 T HN 0.517 nan 8.240 nan 0.000 0.449 201 H N 1.956 120.973 119.070 -0.088 0.000 2.646 201 H HA 0.468 5.021 4.556 -0.004 0.000 0.328 201 H C -0.947 174.129 175.328 -0.419 0.000 0.998 201 H CA -0.370 55.541 56.048 -0.229 0.000 1.225 201 H CB 1.531 31.272 29.762 -0.034 0.000 1.457 201 H HN 0.279 nan 8.280 nan 0.000 0.505 202 V N 5.533 125.134 119.914 -0.522 0.000 2.417 202 V HA 0.307 4.424 4.120 -0.004 0.000 0.291 202 V C -0.783 174.876 176.094 -0.727 0.000 1.024 202 V CA -0.498 61.540 62.300 -0.436 0.000 0.861 202 V CB 0.917 32.614 31.823 -0.209 0.000 0.985 202 V HN 0.485 nan 8.190 nan 0.000 0.436 203 F N 5.229 125.217 119.950 0.064 0.000 2.499 203 F HA 0.763 5.287 4.527 -0.005 0.000 0.333 203 F C 0.087 175.944 175.800 0.095 0.000 1.138 203 F CA -0.587 57.450 58.000 0.063 0.000 0.945 203 F CB 1.512 40.540 39.000 0.046 0.000 1.181 203 F HN 0.364 nan 8.300 nan 0.000 0.435 204 R N 1.837 122.448 120.500 0.185 0.000 2.626 204 R HA 0.857 5.194 4.340 -0.004 0.000 0.274 204 R C -2.425 173.908 176.300 0.056 0.000 1.031 204 R CA -0.675 55.511 56.100 0.144 0.000 0.898 204 R CB 2.288 32.637 30.300 0.081 0.000 1.222 204 R HN 0.469 nan 8.270 nan 0.000 0.455 205 V N 2.876 122.801 119.914 0.019 0.000 2.462 205 V HA 0.780 4.898 4.120 -0.004 0.000 0.288 205 V C -0.517 175.470 176.094 -0.178 0.000 1.020 205 V CA 0.019 62.191 62.300 -0.214 0.000 0.857 205 V CB 1.622 33.122 31.823 -0.538 0.000 1.013 205 V HN 0.984 nan 8.190 nan 0.000 0.431 206 G N 2.353 111.082 108.800 -0.118 0.000 2.046 206 G HA2 0.107 4.064 3.960 -0.004 0.000 0.180 206 G HA3 0.107 4.064 3.960 -0.004 0.000 0.180 206 G C 0.222 175.083 174.900 -0.064 0.000 1.990 206 G CA 0.004 45.091 45.100 -0.020 0.000 0.997 206 G HN 0.494 nan 8.290 nan 0.000 0.592 207 T N 1.313 115.770 114.554 -0.162 0.000 2.680 207 T HA -0.255 4.092 4.350 -0.004 0.000 0.268 207 T C 1.639 176.084 174.700 -0.425 0.000 1.033 207 T CA 2.410 64.288 62.100 -0.369 0.000 1.152 207 T CB -0.204 68.281 68.868 -0.639 0.000 0.859 207 T HN 0.596 nan 8.240 nan 0.000 0.452 208 Y N 0.223 120.520 120.300 -0.005 0.000 2.468 208 Y HA 0.417 4.965 4.550 -0.004 0.000 0.268 208 Y C 0.932 176.790 175.900 -0.069 0.000 1.177 208 Y CA -0.640 57.422 58.100 -0.062 0.000 1.265 208 Y CB 0.092 38.482 38.460 -0.116 0.000 1.103 208 Y HN -0.103 nan 8.280 nan 0.000 0.522 209 K N 1.613 122.051 120.400 0.065 0.000 2.111 209 K HA 0.095 4.413 4.320 -0.004 0.000 0.249 209 K C 0.807 177.374 176.600 -0.056 0.000 1.157 209 K CA 0.017 56.331 56.287 0.045 0.000 1.048 209 K CB -0.275 32.295 32.500 0.117 0.000 1.498 209 K HN 0.206 nan 8.250 nan 0.000 0.344 210 S N 0.885 116.554 115.700 -0.051 0.000 2.524 210 S HA 0.039 4.507 4.470 -0.004 0.000 0.216 210 S C 1.798 176.333 174.600 -0.108 0.000 0.987 210 S CA 0.176 58.345 58.200 -0.052 0.000 0.909 210 S CB 0.252 63.458 63.200 0.010 0.000 0.781 210 S HN 0.409 nan 8.310 nan 0.000 0.521 211 A N 1.187 123.889 122.820 -0.197 0.000 2.234 211 A HA 0.130 4.447 4.320 -0.004 0.000 0.216 211 A C 1.998 179.365 177.584 -0.362 0.000 1.167 211 A CA 1.009 52.884 52.037 -0.270 0.000 0.698 211 A CB -0.695 18.143 19.000 -0.270 0.000 0.779 211 A HN 0.430 nan 8.150 nan 0.000 0.475 212 V N -0.583 119.094 119.914 -0.395 0.000 3.235 212 V HA -0.104 4.014 4.120 -0.004 0.000 0.259 212 V C 2.081 178.200 176.094 0.041 0.000 1.133 212 V CA 1.299 63.483 62.300 -0.194 0.000 1.128 212 V CB -0.350 31.323 31.823 -0.249 0.000 0.757 212 V HN 0.642 nan 8.190 nan 0.000 0.469 213 E N 0.579 120.777 120.200 -0.003 0.000 2.130 213 E HA -0.218 4.129 4.350 -0.004 0.000 0.196 213 E C -0.557 176.103 176.600 0.100 0.000 0.998 213 E CA 1.635 58.084 56.400 0.082 0.000 0.806 213 E CB -0.919 28.875 29.700 0.157 0.000 0.738 213 E HN 0.558 nan 8.360 nan 0.000 0.459 214 P HA -0.154 nan 4.420 nan 0.000 0.221 214 P C 0.662 177.812 177.300 -0.251 0.000 1.145 214 P CA 1.152 64.003 63.100 -0.414 0.000 0.795 214 P CB -0.050 31.170 31.700 -0.799 0.000 0.775 215 F N -1.003 118.953 119.950 0.011 0.000 2.512 215 F HA 0.099 4.623 4.527 -0.005 0.000 0.296 215 F C 1.968 177.792 175.800 0.040 0.000 1.110 215 F CA 0.734 58.779 58.000 0.075 0.000 1.446 215 F CB -0.384 38.645 39.000 0.047 0.000 1.092 215 F HN -0.105 nan 8.300 nan 0.000 0.554 216 I N -3.594 117.088 120.570 0.186 0.000 4.327 216 I HA 0.351 4.519 4.170 -0.004 0.000 0.331 216 I C 0.298 176.450 176.117 0.058 0.000 1.348 216 I CA -0.187 61.172 61.300 0.099 0.000 1.152 216 I CB 0.306 38.343 38.000 0.062 0.000 1.151 216 I HN -0.262 nan 8.210 nan 0.000 0.410 217 R N 0.988 121.533 120.500 0.075 0.000 2.888 217 R HA 0.406 4.743 4.340 -0.004 0.000 0.266 217 R C -0.449 175.872 176.300 0.036 0.000 1.020 217 R CA -0.745 55.375 56.100 0.033 0.000 0.963 217 R CB 1.585 31.889 30.300 0.006 0.000 1.197 217 R HN -0.012 nan 8.270 nan 0.000 0.481 218 D N 0.340 120.714 120.400 -0.044 0.000 2.379 218 D HA 0.020 4.658 4.640 -0.004 0.000 0.208 218 D C -0.416 175.744 176.300 -0.234 0.000 1.065 218 D CA 0.880 54.842 54.000 -0.062 0.000 0.848 218 D CB 0.488 41.257 40.800 -0.052 0.000 0.949 218 D HN 0.486 nan 8.370 nan 0.000 0.509 219 D N -0.942 119.214 120.400 -0.407 0.000 2.596 219 D HA 0.169 4.807 4.640 -0.004 0.000 0.262 219 D C -0.346 175.462 176.300 -0.820 0.000 1.210 219 D CA -0.768 52.812 54.000 -0.700 0.000 0.873 219 D CB 0.752 41.330 40.800 -0.369 0.000 1.408 219 D HN -0.258 nan 8.370 nan 0.000 0.441 220 M N 1.320 120.421 119.600 -0.830 0.000 2.248 220 M HA 0.164 4.641 4.480 -0.004 0.000 0.345 220 M C 0.327 176.502 176.300 -0.209 0.000 1.243 220 M CA 0.047 55.104 55.300 -0.405 0.000 1.090 220 M CB 0.417 32.862 32.600 -0.258 0.000 1.683 220 M HN 0.550 nan 8.290 nan 0.000 0.450 221 S N 5.051 120.686 115.700 -0.108 0.000 2.579 221 S HA 0.250 4.718 4.470 -0.004 0.000 0.275 221 S C -2.019 172.543 174.600 -0.064 0.000 1.345 221 S CA -1.163 56.988 58.200 -0.082 0.000 1.031 221 S CB 0.537 63.699 63.200 -0.064 0.000 0.892 221 S HN 0.590 nan 8.310 nan 0.000 0.529 222 P HA -0.136 nan 4.420 nan 0.000 0.216 222 P C 1.622 178.926 177.300 0.005 0.000 1.154 222 P CA 2.115 65.198 63.100 -0.029 0.000 0.865 222 P CB -0.279 31.407 31.700 -0.023 0.000 0.789 223 A N -0.179 122.644 122.820 0.005 0.000 1.908 223 A HA -0.145 4.172 4.320 -0.004 0.000 0.218 223 A C 2.338 179.999 177.584 0.127 0.000 1.181 223 A CA 2.257 54.337 52.037 0.071 0.000 0.627 223 A CB -1.571 17.369 19.000 -0.100 0.000 0.818 223 A HN 0.224 nan 8.150 nan 0.000 0.445 224 A N -0.542 122.303 122.820 0.041 0.000 1.929 224 A HA -0.086 4.232 4.320 -0.004 0.000 0.216 224 A C 2.200 179.786 177.584 0.003 0.000 1.176 224 A CA 1.611 53.671 52.037 0.037 0.000 0.628 224 A CB -0.434 18.579 19.000 0.022 0.000 0.816 224 A HN 0.550 nan 8.150 nan 0.000 0.444 225 R N 0.119 120.609 120.500 -0.017 0.000 2.081 225 R HA -0.158 4.180 4.340 -0.004 0.000 0.235 225 R C 2.017 178.290 176.300 -0.044 0.000 1.131 225 R CA 1.864 57.935 56.100 -0.048 0.000 0.960 225 R CB -0.262 30.007 30.300 -0.052 0.000 0.856 225 R HN 0.688 nan 8.270 nan 0.000 0.436 226 E N -0.078 120.127 120.200 0.008 0.000 2.031 226 E HA -0.192 4.155 4.350 -0.004 0.000 0.193 226 E C 2.058 178.662 176.600 0.006 0.000 0.994 226 E CA 1.150 57.569 56.400 0.032 0.000 0.800 226 E CB -0.216 29.544 29.700 0.101 0.000 0.752 226 E HN 0.471 nan 8.360 nan 0.000 0.447 227 A N 1.951 124.756 122.820 -0.024 0.000 1.883 227 A HA -0.242 4.075 4.320 -0.004 0.000 0.217 227 A C 1.736 179.251 177.584 -0.115 0.000 1.186 227 A CA 2.047 53.969 52.037 -0.191 0.000 0.624 227 A CB -0.428 18.239 19.000 -0.554 0.000 0.822 227 A HN 0.095 nan 8.150 nan 0.000 0.444 228 D N -0.607 119.678 120.400 -0.192 0.000 2.162 228 D HA -0.012 4.625 4.640 -0.004 0.000 0.203 228 D C 2.297 178.134 176.300 -0.772 0.000 0.967 228 D CA 1.303 54.945 54.000 -0.596 0.000 0.840 228 D CB -0.247 40.356 40.800 -0.329 0.000 0.972 228 D HN 0.370 nan 8.370 nan 0.000 0.482 229 S N 0.523 116.009 115.700 -0.356 0.000 2.368 229 S HA -0.169 4.298 4.470 -0.004 0.000 0.225 229 S C 1.857 176.360 174.600 -0.162 0.000 1.030 229 S CA 0.960 59.016 58.200 -0.241 0.000 0.999 229 S CB 0.050 63.181 63.200 -0.114 0.000 0.844 229 S HN 0.125 nan 8.310 nan 0.000 0.459 230 R N 1.953 122.409 120.500 -0.074 0.000 2.132 230 R HA -0.152 4.185 4.340 -0.004 0.000 0.233 230 R C 2.366 178.744 176.300 0.131 0.000 1.125 230 R CA 2.460 58.606 56.100 0.078 0.000 0.914 230 R CB -0.928 29.489 30.300 0.195 0.000 0.845 230 R HN 0.731 nan 8.270 nan 0.000 0.431 231 W N -0.326 121.043 121.300 0.115 0.000 2.402 231 W HA -0.052 4.605 4.660 -0.005 0.000 0.286 231 W C 1.781 178.391 176.519 0.151 0.000 1.221 231 W CA 0.403 57.827 57.345 0.132 0.000 1.257 231 W CB -0.712 28.809 29.460 0.101 0.000 1.120 231 W HN 0.217 nan 8.180 nan 0.000 0.551 232 I N 2.079 122.467 120.570 -0.303 0.000 2.353 232 I HA -0.099 4.069 4.170 -0.004 0.000 0.248 232 I C 2.734 178.945 176.117 0.156 0.000 1.119 232 I CA 1.815 63.035 61.300 -0.134 0.000 1.417 232 I CB -0.729 36.957 38.000 -0.522 0.000 1.078 232 I HN 0.018 nan 8.210 nan 0.000 0.421 233 G N 0.136 108.982 108.800 0.077 0.000 2.491 233 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.218 233 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.218 233 G C 1.525 176.573 174.900 0.248 0.000 1.180 233 G CA 0.750 45.947 45.100 0.161 0.000 0.774 233 G HN 0.385 nan 8.290 nan 0.000 0.562 234 E N -0.324 120.028 120.200 0.252 0.000 2.077 234 E HA -0.081 4.267 4.350 -0.004 0.000 0.193 234 E C 2.631 179.420 176.600 0.315 0.000 0.989 234 E CA 0.695 57.251 56.400 0.259 0.000 0.800 234 E CB -0.156 29.702 29.700 0.263 0.000 0.746 234 E HN 0.279 nan 8.360 nan 0.000 0.452 235 L N 0.257 121.733 121.223 0.423 0.000 2.141 235 L HA -0.147 4.191 4.340 -0.004 0.000 0.209 235 L C 1.994 179.246 176.870 0.637 0.000 1.094 235 L CA 1.328 56.483 54.840 0.525 0.000 0.763 235 L CB -0.679 41.730 42.059 0.585 0.000 0.908 235 L HN 0.362 nan 8.230 nan 0.000 0.437 236 W N -0.160 121.323 121.300 0.305 0.000 2.443 236 W HA -0.224 4.434 4.660 -0.004 0.000 0.296 236 W C 2.347 178.904 176.519 0.064 0.000 1.202 236 W CA 0.922 58.234 57.345 -0.055 0.000 1.312 236 W CB 0.093 29.407 29.460 -0.243 0.000 1.120 236 W HN 0.197 nan 8.180 nan 0.000 0.536 237 Q N 1.154 120.988 119.800 0.056 0.000 2.112 237 Q HA -0.242 4.096 4.340 -0.004 0.000 0.206 237 Q C 1.716 177.711 176.000 -0.007 0.000 0.987 237 Q CA 2.604 58.385 55.803 -0.038 0.000 0.858 237 Q CB -0.775 28.002 28.738 0.065 0.000 0.905 237 Q HN 0.437 nan 8.270 nan 0.000 0.420 238 N N -1.564 117.209 118.700 0.121 0.000 2.120 238 N HA -0.197 4.541 4.740 -0.004 0.000 0.188 238 N C 1.417 177.018 175.510 0.151 0.000 1.024 238 N CA 1.044 54.184 53.050 0.150 0.000 0.852 238 N CB -0.317 38.301 38.487 0.219 0.000 1.003 238 N HN 0.254 nan 8.380 nan 0.000 0.424 239 Y N 2.011 122.344 120.300 0.055 0.000 2.081 239 Y HA -0.219 4.329 4.550 -0.004 0.000 0.280 239 Y C 2.006 177.784 175.900 -0.204 0.000 1.163 239 Y CA 1.510 59.632 58.100 0.037 0.000 1.135 239 Y CB -0.444 37.936 38.460 -0.135 0.000 0.970 239 Y HN 0.019 nan 8.280 nan 0.000 0.498 240 L N 0.006 121.088 121.223 -0.235 0.000 1.994 240 L HA -0.283 4.054 4.340 -0.004 0.000 0.208 240 L C 2.126 178.890 176.870 -0.177 0.000 1.071 240 L CA 2.043 56.716 54.840 -0.279 0.000 0.745 240 L CB -0.823 40.977 42.059 -0.432 0.000 0.892 240 L HN 0.346 nan 8.230 nan 0.000 0.431 241 N N -1.067 117.556 118.700 -0.128 0.000 2.137 241 N HA -0.188 4.550 4.740 -0.004 0.000 0.190 241 N C 1.592 177.025 175.510 -0.129 0.000 1.017 241 N CA 1.730 54.724 53.050 -0.093 0.000 0.859 241 N CB -0.100 38.364 38.487 -0.039 0.000 1.002 241 N HN 0.324 nan 8.380 nan 0.000 0.428 242 T N 0.156 114.616 114.554 -0.156 0.000 2.851 242 T HA -0.016 4.332 4.350 -0.004 0.000 0.262 242 T C 2.144 176.579 174.700 -0.442 0.000 1.043 242 T CA 0.556 62.508 62.100 -0.246 0.000 1.140 242 T CB -0.081 68.672 68.868 -0.191 0.000 0.872 242 T HN -0.006 nan 8.240 nan 0.000 0.446 243 V N 1.657 121.288 119.914 -0.471 0.000 2.379 243 V HA -0.077 4.041 4.120 -0.004 0.000 0.245 243 V C 2.847 178.759 176.094 -0.302 0.000 1.044 243 V CA 1.383 63.385 62.300 -0.497 0.000 1.036 243 V CB -1.213 30.363 31.823 -0.413 0.000 0.664 243 V HN 0.494 nan 8.190 nan 0.000 0.453 244 A N 0.634 123.335 122.820 -0.198 0.000 1.863 244 A HA -0.330 3.988 4.320 -0.004 0.000 0.218 244 A C 2.457 179.941 177.584 -0.167 0.000 1.233 244 A CA 3.054 55.008 52.037 -0.139 0.000 0.655 244 A CB -1.257 17.682 19.000 -0.102 0.000 0.839 244 A HN 0.628 nan 8.150 nan 0.000 0.454 245 A N -0.630 122.081 122.820 -0.183 0.000 1.908 245 A HA -0.226 4.092 4.320 -0.004 0.000 0.218 245 A C 1.896 179.352 177.584 -0.214 0.000 1.181 245 A CA 2.111 54.049 52.037 -0.165 0.000 0.627 245 A CB -0.774 18.143 19.000 -0.139 0.000 0.818 245 A HN 0.590 nan 8.150 nan 0.000 0.445 246 N N -0.578 117.920 118.700 -0.336 0.000 2.223 246 N HA -0.087 4.651 4.740 -0.004 0.000 0.185 246 N C 1.520 176.847 175.510 -0.305 0.000 1.016 246 N CA 0.942 53.740 53.050 -0.419 0.000 0.863 246 N CB -0.190 37.854 38.487 -0.738 0.000 0.983 246 N HN 0.293 nan 8.380 nan 0.000 0.429 247 R N 0.400 120.754 120.500 -0.243 0.000 2.334 247 R HA 0.196 4.533 4.340 -0.004 0.000 0.212 247 R C -0.020 176.208 176.300 -0.120 0.000 0.897 247 R CA -0.011 55.990 56.100 -0.166 0.000 1.056 247 R CB 0.001 30.232 30.300 -0.115 0.000 1.046 247 R HN 0.177 nan 8.270 nan 0.000 0.513 248 Q N 0.408 120.136 119.800 -0.120 0.000 2.494 248 Q HA -0.176 4.162 4.340 -0.004 0.000 0.272 248 Q C 0.056 176.012 176.000 -0.072 0.000 1.145 248 Q CA 1.201 56.950 55.803 -0.090 0.000 0.943 248 Q CB -2.419 26.270 28.738 -0.081 0.000 1.338 248 Q HN 0.554 nan 8.270 nan 0.000 0.492 249 I N -4.228 116.300 120.570 -0.071 0.000 2.934 249 I HA 0.740 4.907 4.170 -0.004 0.000 0.306 249 I C -2.462 173.626 176.117 -0.047 0.000 1.110 249 I CA -2.974 58.294 61.300 -0.054 0.000 1.019 249 I CB 2.253 40.222 38.000 -0.051 0.000 1.227 249 I HN -0.313 nan 8.210 nan 0.000 0.434 250 P HA 0.153 nan 4.420 nan 0.000 0.269 250 P C 0.551 177.839 177.300 -0.020 0.000 1.209 250 P CA -0.065 63.019 63.100 -0.028 0.000 0.776 250 P CB 1.046 32.734 31.700 -0.020 0.000 0.876 251 A N 3.161 125.967 122.820 -0.023 0.000 1.927 251 A HA -0.266 4.052 4.320 -0.004 0.000 0.220 251 A C 1.929 179.525 177.584 0.020 0.000 1.185 251 A CA 2.253 54.278 52.037 -0.019 0.000 0.639 251 A CB -1.275 17.706 19.000 -0.033 0.000 0.820 251 A HN 0.744 nan 8.150 nan 0.000 0.451 252 E N -0.530 119.683 120.200 0.022 0.000 2.482 252 E HA -0.166 4.182 4.350 -0.004 0.000 0.196 252 E C 1.873 178.490 176.600 0.029 0.000 1.047 252 E CA 1.025 57.446 56.400 0.034 0.000 0.869 252 E CB -0.204 29.506 29.700 0.018 0.000 0.836 252 E HN 0.798 nan 8.360 nan 0.000 0.520 253 Q N 0.208 120.021 119.800 0.021 0.000 2.250 253 Q HA -0.033 4.304 4.340 -0.004 0.000 0.200 253 Q C 1.973 178.002 176.000 0.048 0.000 0.941 253 Q CA 0.795 56.606 55.803 0.012 0.000 0.872 253 Q CB 0.273 29.000 28.738 -0.019 0.000 0.965 253 Q HN 0.276 nan 8.270 nan 0.000 0.480 254 V N 0.494 120.452 119.914 0.072 0.000 2.255 254 V HA -0.156 3.962 4.120 -0.004 0.000 0.247 254 V C 0.688 176.957 176.094 0.292 0.000 1.051 254 V CA 1.629 64.012 62.300 0.139 0.000 1.018 254 V CB -0.254 31.635 31.823 0.110 0.000 0.641 254 V HN 0.415 nan 8.190 nan 0.000 0.445 255 F N 1.568 121.582 119.950 0.107 0.000 2.745 255 F HA 0.522 5.046 4.527 -0.004 0.000 0.343 255 F C -2.410 173.479 175.800 0.149 0.000 1.196 255 F CA -2.351 55.755 58.000 0.176 0.000 1.021 255 F CB 1.927 41.100 39.000 0.289 0.000 1.297 255 F HN -0.056 nan 8.300 nan 0.000 0.486 256 P HA 0.265 nan 4.420 nan 0.000 0.253 256 P C 0.435 177.479 177.300 -0.427 0.000 1.260 256 P CA 0.837 63.782 63.100 -0.259 0.000 0.800 256 P CB 0.085 31.709 31.700 -0.127 0.000 1.162 257 G N 0.048 108.246 108.800 -1.003 0.000 2.746 257 G HA2 -0.050 3.907 3.960 -0.004 0.000 0.685 257 G HA3 -0.050 3.907 3.960 -0.004 0.000 0.685 257 G C 0.850 175.405 174.900 -0.575 0.000 1.350 257 G CA -0.428 44.238 45.100 -0.723 0.000 0.837 257 G HN 0.233 nan 8.290 nan 0.000 0.564 258 A N -0.347 122.344 122.820 -0.215 0.000 1.849 258 A HA -0.134 4.184 4.320 -0.004 0.000 0.217 258 A C 2.428 179.946 177.584 -0.109 0.000 1.202 258 A CA 3.163 55.148 52.037 -0.086 0.000 0.629 258 A CB -0.856 18.142 19.000 -0.002 0.000 0.834 258 A HN 1.694 nan 8.150 nan 0.000 0.447 259 Q N -0.394 119.352 119.800 -0.090 0.000 2.062 259 Q HA -0.117 4.220 4.340 -0.004 0.000 0.209 259 Q C 1.983 177.933 176.000 -0.084 0.000 0.996 259 Q CA 2.657 58.417 55.803 -0.071 0.000 0.859 259 Q CB -1.117 27.589 28.738 -0.053 0.000 0.920 259 Q HN 0.550 nan 8.270 nan 0.000 0.415 260 G N 0.288 109.019 108.800 -0.114 0.000 2.442 260 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.219 260 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.219 260 G C 1.312 176.160 174.900 -0.086 0.000 1.141 260 G CA 0.987 46.031 45.100 -0.095 0.000 0.763 260 G HN 0.417 nan 8.290 nan 0.000 0.554 261 L N 0.089 121.215 121.223 -0.161 0.000 2.156 261 L HA 0.264 4.601 4.340 -0.004 0.000 0.208 261 L C 2.434 179.188 176.870 -0.194 0.000 1.095 261 L CA 1.026 55.746 54.840 -0.200 0.000 0.770 261 L CB -0.304 41.643 42.059 -0.186 0.000 0.914 261 L HN 0.199 nan 8.230 nan 0.000 0.439 262 L N -0.842 120.309 121.223 -0.119 0.000 2.027 262 L HA -0.189 4.149 4.340 -0.004 0.000 0.206 262 L C 2.353 179.185 176.870 -0.064 0.000 1.074 262 L CA 1.525 56.312 54.840 -0.088 0.000 0.745 262 L CB -0.139 41.885 42.059 -0.059 0.000 0.898 262 L HN 0.367 nan 8.230 nan 0.000 0.433 263 E N -0.692 119.481 120.200 -0.044 0.000 2.204 263 E HA -0.162 4.185 4.350 -0.004 0.000 0.195 263 E C 1.878 178.486 176.600 0.013 0.000 0.990 263 E CA 0.957 57.349 56.400 -0.014 0.000 0.821 263 E CB -0.139 29.556 29.700 -0.008 0.000 0.750 263 E HN 0.614 nan 8.360 nan 0.000 0.477 264 G N -0.034 108.782 108.800 0.028 0.000 2.603 264 G HA2 -0.104 3.854 3.960 -0.004 0.000 0.214 264 G HA3 -0.104 3.854 3.960 -0.004 0.000 0.214 264 G C 1.341 176.304 174.900 0.105 0.000 1.140 264 G CA -0.023 45.163 45.100 0.144 0.000 0.800 264 G HN 0.041 nan 8.290 nan 0.000 0.533 265 L N 1.008 122.192 121.223 -0.066 0.000 2.127 265 L HA 0.109 4.446 4.340 -0.004 0.000 0.203 265 L C 2.987 179.852 176.870 -0.008 0.000 1.080 265 L CA 1.437 56.237 54.840 -0.067 0.000 0.768 265 L CB -1.215 40.752 42.059 -0.152 0.000 0.924 265 L HN 0.109 nan 8.230 nan 0.000 0.444 266 T N -0.173 114.373 114.554 -0.013 0.000 2.597 266 T HA -0.341 4.007 4.350 -0.004 0.000 0.267 266 T C 1.835 176.545 174.700 0.017 0.000 1.053 266 T CA 1.997 64.097 62.100 -0.000 0.000 1.165 266 T CB -0.262 68.603 68.868 -0.004 0.000 0.863 266 T HN 0.247 nan 8.240 nan 0.000 0.427 267 K N 0.216 120.633 120.400 0.028 0.000 2.362 267 K HA -0.119 4.198 4.320 -0.004 0.000 0.202 267 K C 1.671 178.298 176.600 0.046 0.000 1.045 267 K CA 1.378 57.687 56.287 0.037 0.000 0.936 267 K CB -0.109 32.419 32.500 0.047 0.000 0.747 267 K HN 0.236 nan 8.250 nan 0.000 0.467 268 T N -1.174 113.413 114.554 0.055 0.000 3.084 268 T HA 0.209 4.556 4.350 -0.004 0.000 0.270 268 T C 0.392 175.119 174.700 0.045 0.000 1.008 268 T CA 0.546 62.683 62.100 0.062 0.000 0.900 268 T CB 0.366 69.298 68.868 0.106 0.000 1.084 268 T HN 0.511 nan 8.240 nan 0.000 0.538 269 G N 0.948 109.766 108.800 0.031 0.000 2.160 269 G HA2 -0.098 3.859 3.960 -0.004 0.000 0.251 269 G HA3 -0.098 3.859 3.960 -0.004 0.000 0.251 269 G C 1.039 175.950 174.900 0.020 0.000 1.008 269 G CA 0.355 45.468 45.100 0.022 0.000 0.724 269 G HN 1.439 nan 8.290 nan 0.000 0.514 270 G N -0.873 107.937 108.800 0.017 0.000 2.153 270 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.252 270 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.252 270 G C 0.162 175.077 174.900 0.025 0.000 0.994 270 G CA 0.929 46.034 45.100 0.009 0.000 0.698 270 G HN 1.258 nan 8.290 nan 0.000 0.521 271 D N 1.014 121.441 120.400 0.045 0.000 2.359 271 D HA 0.389 5.027 4.640 -0.004 0.000 0.250 271 D C 2.089 178.447 176.300 0.096 0.000 1.264 271 D CA 0.587 54.625 54.000 0.064 0.000 0.911 271 D CB 0.418 41.258 40.800 0.067 0.000 1.056 271 D HN 0.323 nan 8.370 nan 0.000 0.499 272 T N 1.125 115.730 114.554 0.085 0.000 2.833 272 T HA -0.156 4.191 4.350 -0.004 0.000 0.269 272 T C 1.755 176.570 174.700 0.191 0.000 1.054 272 T CA 1.040 63.212 62.100 0.119 0.000 1.135 272 T CB -0.038 68.879 68.868 0.081 0.000 0.869 272 T HN 0.273 nan 8.240 nan 0.000 0.466 273 A N 1.597 124.503 122.820 0.143 0.000 1.930 273 A HA 0.152 4.469 4.320 -0.004 0.000 0.215 273 A C 2.383 180.040 177.584 0.122 0.000 1.176 273 A CA 1.475 53.594 52.037 0.138 0.000 0.632 273 A CB -0.602 18.467 19.000 0.116 0.000 0.819 273 A HN 0.534 nan 8.150 nan 0.000 0.445 274 K N -1.483 118.985 120.400 0.114 0.000 2.097 274 K HA -0.192 4.126 4.320 -0.004 0.000 0.206 274 K C 1.867 178.526 176.600 0.099 0.000 1.049 274 K CA 1.663 58.004 56.287 0.090 0.000 0.933 274 K CB -0.383 32.165 32.500 0.081 0.000 0.717 274 K HN 0.566 nan 8.250 nan 0.000 0.442 275 Y N 0.562 120.880 120.300 0.029 0.000 2.165 275 Y HA -0.279 4.269 4.550 -0.004 0.000 0.286 275 Y C 1.899 177.812 175.900 0.023 0.000 1.155 275 Y CA 1.827 59.941 58.100 0.023 0.000 1.164 275 Y CB -0.304 38.172 38.460 0.026 0.000 0.978 275 Y HN 0.132 nan 8.280 nan 0.000 0.513 276 A N -0.082 122.751 122.820 0.022 0.000 1.930 276 A HA -0.130 4.187 4.320 -0.004 0.000 0.217 276 A C 2.140 179.664 177.584 -0.100 0.000 1.175 276 A CA 1.570 53.567 52.037 -0.066 0.000 0.627 276 A CB -1.061 17.988 19.000 0.083 0.000 0.815 276 A HN 0.566 nan 8.150 nan 0.000 0.443 277 L N -0.251 120.950 121.223 -0.036 0.000 2.072 277 L HA -0.028 4.310 4.340 -0.004 0.000 0.205 277 L C 2.076 178.906 176.870 -0.067 0.000 1.079 277 L CA 2.211 57.033 54.840 -0.030 0.000 0.752 277 L CB -0.453 41.612 42.059 0.010 0.000 0.906 277 L HN 0.458 nan 8.230 nan 0.000 0.436 278 E N -0.453 119.695 120.200 -0.087 0.000 2.204 278 E HA -0.120 4.228 4.350 -0.004 0.000 0.194 278 E C 1.187 177.698 176.600 -0.148 0.000 0.989 278 E CA 1.078 57.420 56.400 -0.097 0.000 0.824 278 E CB -0.001 29.657 29.700 -0.070 0.000 0.756 278 E HN 0.572 nan 8.360 nan 0.000 0.477 279 N N 0.265 118.814 118.700 -0.251 0.000 2.270 279 N HA 0.044 4.781 4.740 -0.004 0.000 0.198 279 N C -0.399 175.013 175.510 -0.163 0.000 1.117 279 N CA 0.220 53.119 53.050 -0.252 0.000 0.845 279 N CB 0.669 38.896 38.487 -0.433 0.000 0.980 279 N HN -0.005 nan 8.380 nan 0.000 0.486 280 K N 0.056 120.382 120.400 -0.123 0.000 3.339 280 K HA -0.121 4.197 4.320 -0.004 0.000 0.299 280 K C 0.906 177.480 176.600 -0.043 0.000 1.270 280 K CA 0.174 56.416 56.287 -0.075 0.000 0.875 280 K CB -1.765 30.693 32.500 -0.071 0.000 1.298 280 K HN 0.169 nan 8.250 nan 0.000 0.485 281 L N -0.619 120.580 121.223 -0.040 0.000 2.201 281 L HA -0.025 4.312 4.340 -0.004 0.000 0.212 281 L C 1.091 178.027 176.870 0.111 0.000 1.105 281 L CA 0.859 55.728 54.840 0.050 0.000 0.775 281 L CB -0.212 41.806 42.059 -0.069 0.000 0.913 281 L HN 0.082 nan 8.230 nan 0.000 0.440 282 V N -0.815 119.121 119.914 0.037 0.000 3.078 282 V HA 0.203 4.320 4.120 -0.004 0.000 0.311 282 V C -0.148 175.937 176.094 -0.015 0.000 1.138 282 V CA -0.578 61.751 62.300 0.047 0.000 1.007 282 V CB 2.765 34.648 31.823 0.099 0.000 1.045 282 V HN 0.045 nan 8.190 nan 0.000 0.432 283 D N 1.692 122.058 120.400 -0.057 0.000 2.423 283 D HA 0.390 5.027 4.640 -0.004 0.000 0.212 283 D C 0.205 176.424 176.300 -0.135 0.000 1.060 283 D CA 0.820 54.748 54.000 -0.120 0.000 0.872 283 D CB 1.715 42.404 40.800 -0.186 0.000 1.012 283 D HN 0.588 nan 8.370 nan 0.000 0.503 284 A N 0.860 123.611 122.820 -0.116 0.000 2.566 284 A HA 0.527 4.844 4.320 -0.004 0.000 0.297 284 A C -1.332 176.326 177.584 0.123 0.000 1.059 284 A CA -0.620 51.392 52.037 -0.042 0.000 0.691 284 A CB 1.034 19.942 19.000 -0.154 0.000 1.282 284 A HN 0.019 nan 8.150 nan 0.000 0.401 285 L N 1.442 122.746 121.223 0.135 0.000 2.292 285 L HA 0.750 5.088 4.340 -0.004 0.000 0.284 285 L C 0.452 177.440 176.870 0.197 0.000 1.065 285 L CA -0.089 54.851 54.840 0.167 0.000 0.806 285 L CB 1.299 43.426 42.059 0.114 0.000 1.175 285 L HN 1.043 nan 8.230 nan 0.000 0.431 286 A N 2.159 125.103 122.820 0.207 0.000 2.590 286 A HA 0.514 4.831 4.320 -0.004 0.000 0.294 286 A C -0.794 176.845 177.584 0.091 0.000 1.046 286 A CA -0.470 51.668 52.037 0.168 0.000 0.684 286 A CB 1.736 20.894 19.000 0.264 0.000 1.279 286 A HN 0.542 nan 8.150 nan 0.000 0.415 287 S N 0.370 116.096 115.700 0.043 0.000 2.632 287 S HA 0.459 4.927 4.470 -0.004 0.000 0.271 287 S C 1.502 176.085 174.600 -0.027 0.000 1.260 287 S CA 0.520 58.729 58.200 0.015 0.000 1.010 287 S CB 1.267 64.477 63.200 0.017 0.000 0.965 287 S HN 1.334 nan 8.310 nan 0.000 0.534 288 S N 2.215 117.902 115.700 -0.022 0.000 2.381 288 S HA -0.194 4.274 4.470 -0.004 0.000 0.230 288 S C 1.872 176.439 174.600 -0.055 0.000 1.052 288 S CA 1.914 60.091 58.200 -0.039 0.000 1.068 288 S CB -0.793 62.401 63.200 -0.010 0.000 0.918 288 S HN 0.900 nan 8.310 nan 0.000 0.448 289 A N -0.058 122.744 122.820 -0.031 0.000 2.132 289 A HA 0.159 4.476 4.320 -0.004 0.000 0.213 289 A C 1.808 179.362 177.584 -0.050 0.000 1.154 289 A CA 0.635 52.656 52.037 -0.027 0.000 0.753 289 A CB -0.250 18.746 19.000 -0.007 0.000 0.826 289 A HN 0.575 nan 8.150 nan 0.000 0.469 290 E N -0.183 119.983 120.200 -0.055 0.000 2.107 290 E HA -0.080 4.267 4.350 -0.004 0.000 0.191 290 E C 1.608 178.113 176.600 -0.159 0.000 0.982 290 E CA 0.951 57.316 56.400 -0.058 0.000 0.809 290 E CB -0.142 29.556 29.700 -0.004 0.000 0.756 290 E HN 0.694 nan 8.360 nan 0.000 0.459 291 I N 0.837 121.235 120.570 -0.286 0.000 2.233 291 I HA -0.219 3.949 4.170 -0.004 0.000 0.243 291 I C 2.489 178.315 176.117 -0.485 0.000 1.093 291 I CA 0.889 61.813 61.300 -0.626 0.000 1.380 291 I CB -0.154 37.440 38.000 -0.677 0.000 1.067 291 I HN 0.117 nan 8.210 nan 0.000 0.413 292 E N 1.222 121.274 120.200 -0.247 0.000 2.048 292 E HA -0.322 4.025 4.350 -0.004 0.000 0.202 292 E C 2.202 178.753 176.600 -0.081 0.000 1.021 292 E CA 1.829 58.172 56.400 -0.094 0.000 0.825 292 E CB 0.030 29.761 29.700 0.051 0.000 0.756 292 E HN 0.332 nan 8.360 nan 0.000 0.454 293 K N -0.359 119.996 120.400 -0.074 0.000 1.991 293 K HA -0.176 4.142 4.320 -0.004 0.000 0.212 293 K C 2.151 178.714 176.600 -0.061 0.000 1.049 293 K CA 1.200 57.462 56.287 -0.042 0.000 0.932 293 K CB -0.248 32.227 32.500 -0.041 0.000 0.717 293 K HN 0.124 nan 8.250 nan 0.000 0.441 294 A N 1.140 123.890 122.820 -0.116 0.000 1.978 294 A HA -0.163 4.155 4.320 -0.004 0.000 0.220 294 A C 2.058 179.540 177.584 -0.171 0.000 1.170 294 A CA 1.383 53.369 52.037 -0.086 0.000 0.636 294 A CB -0.542 18.456 19.000 -0.003 0.000 0.810 294 A HN 0.228 nan 8.150 nan 0.000 0.448 295 L N -0.515 120.506 121.223 -0.336 0.000 2.179 295 L HA -0.097 4.241 4.340 -0.004 0.000 0.208 295 L C 2.926 179.776 176.870 -0.034 0.000 1.096 295 L CA 1.626 56.250 54.840 -0.360 0.000 0.779 295 L CB -0.533 40.973 42.059 -0.922 0.000 0.922 295 L HN 0.660 nan 8.230 nan 0.000 0.443 296 T N -3.317 111.273 114.554 0.060 0.000 3.023 296 T HA -0.167 4.180 4.350 -0.004 0.000 0.266 296 T C 1.814 176.621 174.700 0.178 0.000 1.093 296 T CA 0.740 62.996 62.100 0.261 0.000 1.129 296 T CB -0.008 69.093 68.868 0.388 0.000 0.899 296 T HN 0.107 nan 8.240 nan 0.000 0.491 297 K N 0.931 121.380 120.400 0.082 0.000 2.057 297 K HA -0.086 4.232 4.320 -0.004 0.000 0.206 297 K C 2.405 179.018 176.600 0.022 0.000 1.050 297 K CA 1.457 57.774 56.287 0.051 0.000 0.935 297 K CB -0.075 32.441 32.500 0.027 0.000 0.715 297 K HN 0.356 nan 8.250 nan 0.000 0.439 298 E N -0.798 119.386 120.200 -0.028 0.000 2.112 298 E HA -0.063 4.284 4.350 -0.004 0.000 0.190 298 E C 0.880 177.286 176.600 -0.323 0.000 0.979 298 E CA 1.287 57.560 56.400 -0.211 0.000 0.814 298 E CB 0.101 29.597 29.700 -0.339 0.000 0.762 298 E HN 0.319 nan 8.360 nan 0.000 0.460 299 F N -0.716 119.301 119.950 0.112 0.000 2.746 299 F HA 0.450 4.975 4.527 -0.004 0.000 0.313 299 F C 0.914 176.809 175.800 0.158 0.000 1.095 299 F CA 0.469 58.564 58.000 0.159 0.000 1.224 299 F CB 1.087 40.227 39.000 0.233 0.000 1.060 299 F HN 0.131 nan 8.300 nan 0.000 0.584 300 G N 0.278 109.259 108.800 0.302 0.000 2.733 300 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.686 300 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.686 300 G C -0.991 174.100 174.900 0.319 0.000 1.373 300 G CA -0.824 44.435 45.100 0.265 0.000 0.838 300 G HN 0.269 nan 8.290 nan 0.000 0.588 301 W N 2.181 123.545 121.300 0.106 0.000 2.417 301 W HA 0.635 5.293 4.660 -0.004 0.000 0.317 301 W C 0.207 176.762 176.519 0.061 0.000 1.121 301 W CA -0.238 57.159 57.345 0.087 0.000 1.208 301 W CB 1.847 31.345 29.460 0.063 0.000 1.253 301 W HN 0.907 nan 8.180 nan 0.000 0.533 302 S N 5.993 121.221 115.700 -0.787 0.000 2.466 302 S HA 0.099 4.566 4.470 -0.004 0.000 0.313 302 S C 1.110 175.330 174.600 -0.633 0.000 1.078 302 S CA -0.471 57.389 58.200 -0.566 0.000 1.115 302 S CB 0.523 63.455 63.200 -0.446 0.000 1.006 302 S HN 0.523 nan 8.310 nan 0.000 0.487 303 K N 2.739 123.024 120.400 -0.191 0.000 2.242 303 K HA -0.118 4.200 4.320 -0.004 0.000 0.206 303 K C 1.584 178.161 176.600 -0.038 0.000 1.045 303 K CA 1.952 58.264 56.287 0.042 0.000 0.930 303 K CB -0.610 31.959 32.500 0.114 0.000 0.726 303 K HN 0.686 nan 8.250 nan 0.000 0.462 304 T N 0.606 115.091 114.554 -0.115 0.000 2.894 304 T HA -0.049 4.298 4.350 -0.004 0.000 0.258 304 T C 1.119 175.747 174.700 -0.121 0.000 1.043 304 T CA 1.152 63.198 62.100 -0.090 0.000 1.141 304 T CB -0.016 68.803 68.868 -0.082 0.000 0.873 304 T HN 0.141 nan 8.240 nan 0.000 0.449 305 D N 0.475 120.746 120.400 -0.216 0.000 2.367 305 D HA 0.174 4.812 4.640 -0.004 0.000 0.207 305 D C 0.289 176.440 176.300 -0.249 0.000 1.034 305 D CA 0.104 53.974 54.000 -0.217 0.000 0.861 305 D CB 0.024 40.673 40.800 -0.252 0.000 0.943 305 D HN 0.263 nan 8.370 nan 0.000 0.515 306 K N 0.428 120.608 120.400 -0.367 0.000 3.239 306 K HA -0.156 4.161 4.320 -0.004 0.000 0.270 306 K C -0.447 175.789 176.600 -0.607 0.000 1.049 306 K CA 0.286 56.392 56.287 -0.302 0.000 0.769 306 K CB -1.017 31.560 32.500 0.128 0.000 1.305 306 K HN 0.094 nan 8.250 nan 0.000 0.469 307 N N -0.453 117.480 118.700 -1.278 0.000 3.020 307 N HA 0.212 4.950 4.740 -0.004 0.000 0.248 307 N C -1.092 173.958 175.510 -0.767 0.000 1.480 307 N CA -0.918 51.663 53.050 -0.781 0.000 0.874 307 N CB 0.779 39.011 38.487 -0.425 0.000 1.433 307 N HN 0.116 nan 8.380 nan 0.000 0.530 308 Y N 0.243 120.420 120.300 -0.205 0.000 2.511 308 Y HA 0.371 4.918 4.550 -0.004 0.000 0.347 308 Y C 0.536 176.361 175.900 -0.125 0.000 1.257 308 Y CA -0.383 57.688 58.100 -0.049 0.000 1.469 308 Y CB 0.379 38.884 38.460 0.074 0.000 1.353 308 Y HN 0.155 nan 8.280 nan 0.000 0.617 309 R N 2.330 122.885 120.500 0.092 0.000 2.351 309 R HA 0.589 4.926 4.340 -0.004 0.000 0.318 309 R C -0.981 175.259 176.300 -0.099 0.000 1.055 309 R CA 0.327 56.411 56.100 -0.026 0.000 0.968 309 R CB 0.130 30.488 30.300 0.095 0.000 0.974 309 R HN 0.868 nan 8.270 nan 0.000 0.439 310 A N 4.091 126.767 122.820 -0.241 0.000 2.547 310 A HA 0.372 4.690 4.320 -0.004 0.000 0.298 310 A C -1.342 176.118 177.584 -0.206 0.000 1.062 310 A CA -0.701 51.171 52.037 -0.276 0.000 0.748 310 A CB 1.173 19.864 19.000 -0.514 0.000 1.288 310 A HN 0.726 nan 8.150 nan 0.000 0.396 311 I N 1.733 122.216 120.570 -0.146 0.000 2.441 311 I HA 0.606 4.773 4.170 -0.004 0.000 0.295 311 I C 0.441 176.516 176.117 -0.070 0.000 0.994 311 I CA -0.344 60.906 61.300 -0.085 0.000 1.144 311 I CB 1.817 39.808 38.000 -0.015 0.000 1.314 311 I HN 0.704 nan 8.210 nan 0.000 0.445 312 S N 5.050 120.741 115.700 -0.015 0.000 2.565 312 S HA 0.032 4.499 4.470 -0.004 0.000 0.276 312 S C 0.931 175.572 174.600 0.068 0.000 1.326 312 S CA -0.035 58.190 58.200 0.041 0.000 1.045 312 S CB 0.512 63.775 63.200 0.106 0.000 0.918 312 S HN 0.659 nan 8.310 nan 0.000 0.505 313 Y N 5.480 125.723 120.300 -0.095 0.000 2.181 313 Y HA -0.254 4.294 4.550 -0.004 0.000 0.284 313 Y C 1.017 176.836 175.900 -0.135 0.000 1.179 313 Y CA 2.034 60.044 58.100 -0.149 0.000 1.179 313 Y CB -0.563 37.692 38.460 -0.341 0.000 0.973 313 Y HN 0.866 nan 8.280 nan 0.000 0.519 314 Y N -0.032 120.163 120.300 -0.175 0.000 2.516 314 Y HA -0.053 4.494 4.550 -0.004 0.000 0.291 314 Y C 1.602 177.403 175.900 -0.165 0.000 1.131 314 Y CA 1.218 59.166 58.100 -0.252 0.000 1.281 314 Y CB -0.100 38.326 38.460 -0.056 0.000 1.013 314 Y HN 0.205 nan 8.280 nan 0.000 0.554 315 D N -2.383 118.040 120.400 0.038 0.000 2.441 315 D HA -0.028 4.609 4.640 -0.004 0.000 0.210 315 D C -0.539 175.785 176.300 0.040 0.000 1.102 315 D CA 0.086 54.105 54.000 0.032 0.000 0.840 315 D CB 0.014 40.842 40.800 0.047 0.000 0.990 315 D HN 0.161 nan 8.370 nan 0.000 0.505 316 Y N 2.384 122.616 120.300 -0.114 0.000 2.477 316 Y HA 0.457 5.005 4.550 -0.004 0.000 0.349 316 Y C -0.098 175.742 175.900 -0.100 0.000 0.977 316 Y CA -1.477 56.572 58.100 -0.085 0.000 1.214 316 Y CB 0.229 38.654 38.460 -0.058 0.000 1.124 316 Y HN -0.138 nan 8.280 nan 0.000 0.521 317 A N 7.258 129.832 122.820 -0.410 0.000 2.484 317 A HA 0.275 4.593 4.320 -0.004 0.000 0.268 317 A C -0.591 176.680 177.584 -0.521 0.000 1.114 317 A CA -0.478 51.340 52.037 -0.364 0.000 0.780 317 A CB -0.493 18.371 19.000 -0.226 0.000 1.061 317 A HN 0.827 nan 8.150 nan 0.000 0.505 318 L N 3.256 124.283 121.223 -0.326 0.000 2.360 318 L HA 0.261 4.599 4.340 -0.004 0.000 0.276 318 L C 0.415 177.208 176.870 -0.129 0.000 1.121 318 L CA 0.219 54.935 54.840 -0.206 0.000 0.845 318 L CB 0.337 42.356 42.059 -0.066 0.000 1.143 318 L HN 0.643 nan 8.230 nan 0.000 0.452 319 K N 2.810 123.150 120.400 -0.101 0.000 2.401 319 K HA 0.166 4.483 4.320 -0.004 0.000 0.278 319 K C -0.066 176.521 176.600 -0.021 0.000 1.018 319 K CA 0.175 56.427 56.287 -0.059 0.000 0.981 319 K CB 0.297 32.773 32.500 -0.042 0.000 0.933 319 K HN 0.776 nan 8.250 nan 0.000 0.477 320 T N 1.891 116.430 114.554 -0.024 0.000 2.727 320 T HA 0.249 4.596 4.350 -0.004 0.000 0.295 320 T C -2.028 172.663 174.700 -0.016 0.000 0.915 320 T CA -1.737 60.358 62.100 -0.009 0.000 1.066 320 T CB 0.123 68.979 68.868 -0.021 0.000 0.891 320 T HN 0.279 nan 8.240 nan 0.000 0.516 321 P HA 0.420 nan 4.420 nan 0.000 0.271 321 P C -0.096 177.158 177.300 -0.076 0.000 1.218 321 P CA -0.610 62.490 63.100 -0.001 0.000 0.780 321 P CB 0.236 31.973 31.700 0.061 0.000 0.901 322 A N 2.039 124.797 122.820 -0.103 0.000 2.511 322 A HA 0.062 4.379 4.320 -0.004 0.000 0.242 322 A C 0.163 177.511 177.584 -0.393 0.000 1.069 322 A CA -0.158 51.763 52.037 -0.194 0.000 0.763 322 A CB -0.306 18.612 19.000 -0.136 0.000 1.001 322 A HN 0.517 nan 8.150 nan 0.000 0.498 323 D N 3.345 123.387 120.400 -0.596 0.000 2.383 323 D HA 0.104 4.742 4.640 -0.004 0.000 0.245 323 D C 1.169 177.053 176.300 -0.694 0.000 1.263 323 D CA 0.355 53.673 54.000 -1.137 0.000 0.936 323 D CB 0.647 40.880 40.800 -0.944 0.000 1.053 323 D HN 0.581 nan 8.370 nan 0.000 0.507 324 T N 1.321 115.526 114.554 -0.582 0.000 2.580 324 T HA -0.071 4.277 4.350 -0.004 0.000 0.265 324 T C 1.547 176.252 174.700 0.009 0.000 1.063 324 T CA 1.774 63.815 62.100 -0.098 0.000 1.170 324 T CB 0.009 68.972 68.868 0.157 0.000 0.863 324 T HN 0.698 nan 8.240 nan 0.000 0.418 325 G N 0.075 109.042 108.800 0.277 0.000 2.370 325 G HA2 -0.056 3.902 3.960 -0.004 0.000 0.174 325 G HA3 -0.056 3.902 3.960 -0.004 0.000 0.174 325 G C -0.638 174.471 174.900 0.349 0.000 1.002 325 G CA -0.143 45.140 45.100 0.306 0.000 0.730 325 G HN 0.443 nan 8.290 nan 0.000 0.497 326 D N 1.089 121.726 120.400 0.395 0.000 2.542 326 D HA 0.617 5.255 4.640 -0.004 0.000 0.252 326 D C 0.075 176.315 176.300 -0.101 0.000 1.222 326 D CA 0.334 54.414 54.000 0.132 0.000 0.895 326 D CB 1.631 42.475 40.800 0.074 0.000 1.207 326 D HN 0.394 nan 8.370 nan 0.000 0.558 327 S N 1.665 117.149 115.700 -0.360 0.000 2.648 327 S HA 0.762 5.229 4.470 -0.004 0.000 0.305 327 S C -0.259 174.067 174.600 -0.456 0.000 1.094 327 S CA -0.833 56.837 58.200 -0.884 0.000 0.983 327 S CB 1.416 63.624 63.200 -1.653 0.000 1.101 327 S HN 0.334 nan 8.310 nan 0.000 0.514 328 I N 1.445 121.776 120.570 -0.399 0.000 2.389 328 I HA 0.461 4.629 4.170 -0.004 0.000 0.288 328 I C 0.683 176.731 176.117 -0.115 0.000 0.999 328 I CA -0.713 60.490 61.300 -0.162 0.000 1.129 328 I CB 1.660 39.634 38.000 -0.043 0.000 1.288 328 I HN 0.930 nan 8.210 nan 0.000 0.444 329 G N 5.795 114.554 108.800 -0.068 0.000 2.370 329 G HA2 0.492 4.449 3.960 -0.004 0.000 0.272 329 G HA3 0.492 4.449 3.960 -0.004 0.000 0.272 329 G C -0.521 174.373 174.900 -0.010 0.000 1.208 329 G CA -0.211 44.921 45.100 0.053 0.000 0.856 329 G HN 0.359 nan 8.290 nan 0.000 0.500 330 V N 2.899 122.791 119.914 -0.036 0.000 2.384 330 V HA 0.407 4.524 4.120 -0.004 0.000 0.287 330 V C -0.105 175.831 176.094 -0.264 0.000 1.020 330 V CA -0.741 61.414 62.300 -0.242 0.000 0.850 330 V CB 1.381 32.949 31.823 -0.426 0.000 0.987 330 V HN 0.492 nan 8.190 nan 0.000 0.436 331 V N 5.299 125.019 119.914 -0.323 0.000 2.495 331 V HA 0.533 4.650 4.120 -0.004 0.000 0.298 331 V C -0.588 175.285 176.094 -0.367 0.000 1.031 331 V CA -0.507 61.633 62.300 -0.267 0.000 0.871 331 V CB 1.798 33.524 31.823 -0.162 0.000 0.988 331 V HN 0.685 nan 8.190 nan 0.000 0.432 332 F N 2.745 122.703 119.950 0.013 0.000 2.408 332 F HA 0.655 5.180 4.527 -0.004 0.000 0.344 332 F C 0.643 176.455 175.800 0.020 0.000 1.112 332 F CA -0.471 57.538 58.000 0.015 0.000 1.096 332 F CB 1.579 40.593 39.000 0.024 0.000 1.129 332 F HN 0.518 nan 8.300 nan 0.000 0.486 333 A N 3.197 126.138 122.820 0.201 0.000 3.047 333 A HA 0.316 4.633 4.320 -0.004 0.000 0.337 333 A C -0.577 177.088 177.584 0.135 0.000 1.143 333 A CA -0.555 51.560 52.037 0.129 0.000 0.905 333 A CB -0.395 18.654 19.000 0.082 0.000 1.088 333 A HN 0.596 nan 8.150 nan 0.000 0.488 334 N N 1.375 120.160 118.700 0.141 0.000 2.527 334 N HA 0.569 5.306 4.740 -0.004 0.000 0.236 334 N C 0.296 175.839 175.510 0.055 0.000 0.999 334 N CA 1.273 54.381 53.050 0.096 0.000 0.935 334 N CB 0.768 39.296 38.487 0.068 0.000 1.132 334 N HN 1.053 nan 8.380 nan 0.000 0.511 335 G N 1.144 109.973 108.800 0.048 0.000 2.331 335 G HA2 0.329 4.287 3.960 -0.004 0.000 0.402 335 G HA3 0.329 4.287 3.960 -0.004 0.000 0.402 335 G C -1.126 173.793 174.900 0.031 0.000 1.275 335 G CA -0.455 44.664 45.100 0.032 0.000 1.003 335 G HN 0.676 nan 8.290 nan 0.000 0.500 336 A N -0.706 122.128 122.820 0.022 0.000 2.445 336 A HA 0.647 4.964 4.320 -0.004 0.000 0.242 336 A C 0.421 178.008 177.584 0.005 0.000 1.075 336 A CA 0.178 52.225 52.037 0.016 0.000 0.777 336 A CB 0.016 19.025 19.000 0.015 0.000 1.013 336 A HN 1.152 nan 8.150 nan 0.000 0.493 337 I N 3.013 123.576 120.570 -0.011 0.000 2.304 337 I HA 0.225 4.393 4.170 -0.004 0.000 0.291 337 I C -0.173 175.915 176.117 -0.049 0.000 1.018 337 I CA -0.040 61.243 61.300 -0.029 0.000 1.260 337 I CB 1.001 38.974 38.000 -0.045 0.000 1.390 337 I HN 0.489 nan 8.210 nan 0.000 0.475 338 M N 4.332 123.909 119.600 -0.039 0.000 2.508 338 M HA 0.269 4.747 4.480 -0.004 0.000 0.327 338 M C 0.972 177.241 176.300 -0.051 0.000 1.160 338 M CA -0.578 54.696 55.300 -0.044 0.000 0.980 338 M CB 1.387 33.972 32.600 -0.027 0.000 1.693 338 M HN 0.477 nan 8.290 nan 0.000 0.452 339 D N 1.737 122.101 120.400 -0.060 0.000 2.149 339 D HA -0.101 4.537 4.640 -0.004 0.000 0.198 339 D C 1.247 177.521 176.300 -0.043 0.000 0.990 339 D CA 1.441 55.405 54.000 -0.060 0.000 0.839 339 D CB 0.246 41.008 40.800 -0.063 0.000 0.948 339 D HN 0.828 nan 8.370 nan 0.000 0.460 340 G N 0.696 109.476 108.800 -0.033 0.000 2.820 340 G HA2 0.113 4.071 3.960 -0.004 0.000 0.158 340 G HA3 0.113 4.071 3.960 -0.004 0.000 0.158 340 G C 0.292 175.181 174.900 -0.018 0.000 1.715 340 G CA -0.182 44.904 45.100 -0.024 0.000 1.057 340 G HN 0.251 nan 8.290 nan 0.000 0.525 341 E N -0.438 119.756 120.200 -0.011 0.000 2.243 341 E HA 0.421 4.768 4.350 -0.004 0.000 0.260 341 E C -0.729 175.872 176.600 0.001 0.000 0.985 341 E CA -0.804 55.594 56.400 -0.004 0.000 0.858 341 E CB 1.347 31.047 29.700 0.000 0.000 1.210 341 E HN 0.309 nan 8.360 nan 0.000 0.411 342 E N 0.727 120.931 120.200 0.008 0.000 3.298 342 E HA -0.134 4.214 4.350 -0.004 0.000 0.224 342 E C -1.091 175.514 176.600 0.010 0.000 1.033 342 E CA 0.695 57.103 56.400 0.013 0.000 0.929 342 E CB -0.242 29.472 29.700 0.024 0.000 0.920 342 E HN 0.423 nan 8.360 nan 0.000 0.564 343 T N 3.550 118.107 114.554 0.006 0.000 2.888 343 T HA 0.287 4.635 4.350 -0.004 0.000 0.284 343 T C -0.046 174.658 174.700 0.005 0.000 1.017 343 T CA -0.042 62.061 62.100 0.004 0.000 1.022 343 T CB 0.852 69.720 68.868 -0.000 0.000 1.013 343 T HN 0.789 nan 8.240 nan 0.000 0.465 344 Q N 1.202 121.005 119.800 0.005 0.000 2.174 344 Q HA -0.240 4.098 4.340 -0.004 0.000 0.427 344 Q C 0.830 176.834 176.000 0.006 0.000 0.692 344 Q CA 1.946 57.752 55.803 0.005 0.000 0.909 344 Q CB -1.475 27.265 28.738 0.004 0.000 3.026 344 Q HN 0.879 nan 8.270 nan 0.000 0.891 345 G N 0.883 109.686 108.800 0.006 0.000 4.637 345 G HA2 0.505 4.463 3.960 -0.004 0.000 0.308 345 G HA3 0.505 4.463 3.960 -0.004 0.000 0.308 345 G C -0.815 174.091 174.900 0.009 0.000 1.377 345 G CA -0.041 45.063 45.100 0.006 0.000 1.176 345 G HN 0.289 nan 8.290 nan 0.000 0.601 346 N N -1.153 117.554 118.700 0.010 0.000 2.577 346 N HA 0.598 5.336 4.740 -0.004 0.000 0.285 346 N C -1.024 174.496 175.510 0.017 0.000 1.309 346 N CA -0.815 52.242 53.050 0.012 0.000 0.798 346 N CB 2.552 41.042 38.487 0.006 0.000 1.463 346 N HN -0.095 nan 8.380 nan 0.000 0.518 347 V N 0.480 120.404 119.914 0.017 0.000 2.439 347 V HA 0.547 4.665 4.120 -0.004 0.000 0.282 347 V C 0.336 176.433 176.094 0.004 0.000 1.039 347 V CA -0.450 61.862 62.300 0.020 0.000 0.913 347 V CB 1.094 32.933 31.823 0.027 0.000 0.983 347 V HN 0.786 nan 8.190 nan 0.000 0.460 348 G N 3.054 111.858 108.800 0.006 0.000 2.428 348 G HA2 0.462 4.419 3.960 -0.004 0.000 0.320 348 G HA3 0.462 4.419 3.960 -0.004 0.000 0.320 348 G C 1.055 175.947 174.900 -0.013 0.000 1.098 348 G CA 0.217 45.314 45.100 -0.006 0.000 0.984 348 G HN 0.990 nan 8.290 nan 0.000 0.444 349 G N 2.844 111.627 108.800 -0.028 0.000 2.728 349 G HA2 -0.365 3.592 3.960 -0.004 0.000 0.224 349 G HA3 -0.365 3.592 3.960 -0.004 0.000 0.224 349 G C 1.166 176.049 174.900 -0.029 0.000 1.139 349 G CA 1.750 46.829 45.100 -0.036 0.000 0.761 349 G HN 0.545 nan 8.290 nan 0.000 0.621 350 D N -0.501 119.885 120.400 -0.024 0.000 2.213 350 D HA 0.042 4.679 4.640 -0.004 0.000 0.205 350 D C 2.752 179.043 176.300 -0.015 0.000 0.961 350 D CA 1.290 55.277 54.000 -0.021 0.000 0.853 350 D CB -0.727 40.062 40.800 -0.019 0.000 0.967 350 D HN 0.323 nan 8.370 nan 0.000 0.496 351 T N -0.229 114.322 114.554 -0.006 0.000 2.788 351 T HA -0.104 4.244 4.350 -0.004 0.000 0.268 351 T C 1.958 176.656 174.700 -0.002 0.000 1.044 351 T CA 1.484 63.587 62.100 0.005 0.000 1.139 351 T CB -0.417 68.463 68.868 0.019 0.000 0.867 351 T HN 0.130 nan 8.240 nan 0.000 0.454 352 T N 1.742 116.291 114.554 -0.008 0.000 2.809 352 T HA 0.172 4.519 4.350 -0.004 0.000 0.260 352 T C 2.509 177.180 174.700 -0.050 0.000 1.039 352 T CA 0.856 62.945 62.100 -0.019 0.000 1.141 352 T CB -0.541 68.324 68.868 -0.005 0.000 0.869 352 T HN 0.405 nan 8.240 nan 0.000 0.437 353 A N 1.555 124.350 122.820 -0.042 0.000 1.948 353 A HA 0.000 4.318 4.320 -0.004 0.000 0.220 353 A C 2.509 180.053 177.584 -0.066 0.000 1.177 353 A CA 2.023 54.030 52.037 -0.051 0.000 0.636 353 A CB -0.949 18.028 19.000 -0.038 0.000 0.815 353 A HN 0.518 nan 8.150 nan 0.000 0.449 354 A N -1.462 121.325 122.820 -0.056 0.000 2.067 354 A HA -0.032 4.285 4.320 -0.004 0.000 0.217 354 A C 2.044 179.570 177.584 -0.098 0.000 1.156 354 A CA 1.262 53.265 52.037 -0.055 0.000 0.683 354 A CB -0.304 18.682 19.000 -0.024 0.000 0.808 354 A HN 0.650 nan 8.150 nan 0.000 0.455 355 Q N -0.647 119.071 119.800 -0.137 0.000 2.137 355 Q HA 0.050 4.387 4.340 -0.004 0.000 0.198 355 Q C 1.787 177.491 176.000 -0.493 0.000 0.960 355 Q CA 1.075 56.703 55.803 -0.292 0.000 0.847 355 Q CB -0.158 28.464 28.738 -0.193 0.000 0.915 355 Q HN 0.722 nan 8.270 nan 0.000 0.448 356 I N 0.316 120.707 120.570 -0.298 0.000 2.315 356 I HA -0.258 3.910 4.170 -0.004 0.000 0.248 356 I C 2.543 178.539 176.117 -0.201 0.000 1.117 356 I CA 0.948 62.095 61.300 -0.255 0.000 1.404 356 I CB -0.165 37.744 38.000 -0.153 0.000 1.071 356 I HN 0.108 nan 8.210 nan 0.000 0.419 357 R N 1.027 121.438 120.500 -0.148 0.000 2.075 357 R HA -0.219 4.118 4.340 -0.004 0.000 0.232 357 R C 1.885 178.130 176.300 -0.092 0.000 1.126 357 R CA 2.129 58.172 56.100 -0.094 0.000 0.963 357 R CB -0.274 29.989 30.300 -0.061 0.000 0.858 357 R HN 0.263 nan 8.270 nan 0.000 0.435 358 D N -0.372 119.957 120.400 -0.120 0.000 2.116 358 D HA -0.180 4.458 4.640 -0.004 0.000 0.193 358 D C 1.719 177.986 176.300 -0.055 0.000 0.998 358 D CA 2.021 55.984 54.000 -0.061 0.000 0.836 358 D CB -0.015 40.762 40.800 -0.038 0.000 0.951 358 D HN 0.434 nan 8.370 nan 0.000 0.449 359 A N 0.097 122.793 122.820 -0.208 0.000 1.929 359 A HA -0.109 4.208 4.320 -0.004 0.000 0.216 359 A C 2.106 179.654 177.584 -0.060 0.000 1.176 359 A CA 1.207 53.181 52.037 -0.105 0.000 0.628 359 A CB -0.488 18.366 19.000 -0.242 0.000 0.816 359 A HN 0.169 nan 8.150 nan 0.000 0.444 360 R N -0.723 119.727 120.500 -0.084 0.000 2.293 360 R HA 0.059 4.396 4.340 -0.004 0.000 0.219 360 R C 0.778 177.060 176.300 -0.030 0.000 1.091 360 R CA 1.104 57.171 56.100 -0.055 0.000 1.004 360 R CB -0.163 30.100 30.300 -0.061 0.000 0.865 360 R HN 0.511 nan 8.270 nan 0.000 0.469 361 L N -0.698 120.514 121.223 -0.018 0.000 3.039 361 L HA 0.203 4.540 4.340 -0.004 0.000 0.269 361 L C -0.154 176.725 176.870 0.014 0.000 1.169 361 L CA -0.413 54.425 54.840 -0.003 0.000 0.986 361 L CB 0.732 42.789 42.059 -0.004 0.000 1.377 361 L HN 0.015 nan 8.230 nan 0.000 0.575 362 D N 2.161 122.577 120.400 0.026 0.000 2.325 362 D HA 0.090 4.728 4.640 -0.004 0.000 0.251 362 D C -1.550 174.768 176.300 0.030 0.000 1.196 362 D CA -1.817 52.211 54.000 0.046 0.000 0.866 362 D CB 1.704 42.553 40.800 0.081 0.000 1.101 362 D HN -0.033 nan 8.370 nan 0.000 0.476 363 P HA -0.084 nan 4.420 nan 0.000 0.223 363 P C 0.896 178.211 177.300 0.024 0.000 1.151 363 P CA 0.716 63.828 63.100 0.021 0.000 0.787 363 P CB 0.465 32.179 31.700 0.023 0.000 0.788 364 K N -0.341 120.084 120.400 0.042 0.000 2.211 364 K HA 0.017 4.334 4.320 -0.004 0.000 0.203 364 K C 0.593 177.185 176.600 -0.013 0.000 1.050 364 K CA 0.483 56.800 56.287 0.050 0.000 0.945 364 K CB -0.215 32.355 32.500 0.118 0.000 0.732 364 K HN 0.037 nan 8.250 nan 0.000 0.451 365 V N 2.549 122.447 119.914 -0.027 0.000 2.427 365 V HA 0.021 4.138 4.120 -0.004 0.000 0.268 365 V C 0.859 176.918 176.094 -0.058 0.000 1.046 365 V CA 0.156 62.414 62.300 -0.071 0.000 0.970 365 V CB 1.310 33.116 31.823 -0.028 0.000 1.001 365 V HN 0.122 nan 8.190 nan 0.000 0.476 366 K N 3.201 123.553 120.400 -0.080 0.000 2.334 366 K HA 0.479 4.796 4.320 -0.004 0.000 0.195 366 K C 0.405 176.971 176.600 -0.057 0.000 1.045 366 K CA 0.660 56.912 56.287 -0.058 0.000 1.004 366 K CB 0.971 33.437 32.500 -0.057 0.000 0.837 366 K HN 0.749 nan 8.250 nan 0.000 0.510 367 A N 0.494 123.273 122.820 -0.068 0.000 2.599 367 A HA 0.718 5.035 4.320 -0.004 0.000 0.290 367 A C -1.437 176.108 177.584 -0.064 0.000 1.101 367 A CA -0.734 51.267 52.037 -0.060 0.000 0.674 367 A CB 1.005 19.969 19.000 -0.061 0.000 1.277 367 A HN 0.033 nan 8.150 nan 0.000 0.419 368 I N 0.221 120.755 120.570 -0.060 0.000 2.509 368 I HA 0.558 4.725 4.170 -0.004 0.000 0.293 368 I C -0.870 175.206 176.117 -0.067 0.000 1.020 368 I CA -1.075 60.184 61.300 -0.068 0.000 1.088 368 I CB 2.145 40.097 38.000 -0.080 0.000 1.267 368 I HN 0.280 nan 8.210 nan 0.000 0.430 369 V N 6.090 125.953 119.914 -0.084 0.000 2.384 369 V HA 0.324 4.441 4.120 -0.004 0.000 0.287 369 V C -0.437 175.599 176.094 -0.096 0.000 1.020 369 V CA -0.614 61.640 62.300 -0.077 0.000 0.850 369 V CB 1.762 33.529 31.823 -0.093 0.000 0.987 369 V HN 0.433 nan 8.190 nan 0.000 0.436 370 L N 6.287 127.472 121.223 -0.062 0.000 2.259 370 L HA 0.573 4.911 4.340 -0.004 0.000 0.288 370 L C 0.150 177.003 176.870 -0.028 0.000 1.051 370 L CA -0.295 54.505 54.840 -0.067 0.000 0.824 370 L CB 0.752 42.789 42.059 -0.038 0.000 1.206 370 L HN 0.627 nan 8.230 nan 0.000 0.429 371 R N 4.384 124.837 120.500 -0.079 0.000 2.248 371 R HA 0.476 4.813 4.340 -0.004 0.000 0.337 371 R C -1.582 174.793 176.300 0.126 0.000 1.106 371 R CA -0.264 55.854 56.100 0.031 0.000 0.959 371 R CB 0.232 30.488 30.300 -0.074 0.000 1.075 371 R HN 0.464 nan 8.270 nan 0.000 0.480 372 V N 5.182 125.171 119.914 0.125 0.000 2.394 372 V HA 0.402 4.519 4.120 -0.004 0.000 0.282 372 V C -0.328 175.843 176.094 0.128 0.000 1.031 372 V CA -0.778 61.596 62.300 0.122 0.000 0.881 372 V CB 1.391 33.275 31.823 0.102 0.000 0.982 372 V HN 0.783 nan 8.190 nan 0.000 0.451 373 N N 2.763 121.535 118.700 0.121 0.000 2.685 373 N HA 0.373 5.110 4.740 -0.004 0.000 0.252 373 N C -1.237 174.317 175.510 0.073 0.000 1.261 373 N CA 0.036 53.141 53.050 0.091 0.000 0.768 373 N CB 1.589 40.128 38.487 0.086 0.000 1.304 373 N HN 0.681 nan 8.380 nan 0.000 0.536 374 S N 2.619 118.361 115.700 0.070 0.000 2.543 374 S HA 0.576 5.043 4.470 -0.004 0.000 0.271 374 S C -2.424 172.214 174.600 0.062 0.000 1.148 374 S CA -1.115 57.123 58.200 0.063 0.000 0.914 374 S CB 1.519 64.762 63.200 0.072 0.000 1.096 374 S HN 0.244 nan 8.310 nan 0.000 0.471 375 P HA 0.277 nan 4.420 nan 0.000 0.241 375 P C 1.024 178.373 177.300 0.082 0.000 1.191 375 P CA 1.292 64.425 63.100 0.054 0.000 0.771 375 P CB -0.210 31.516 31.700 0.043 0.000 0.929 376 G N -1.295 107.549 108.800 0.072 0.000 2.501 376 G HA2 0.256 4.214 3.960 -0.004 0.000 0.213 376 G HA3 0.256 4.214 3.960 -0.004 0.000 0.213 376 G C 0.136 175.041 174.900 0.009 0.000 1.158 376 G CA -0.089 45.047 45.100 0.061 0.000 1.079 376 G HN 0.621 nan 8.290 nan 0.000 0.586 377 G N -1.407 107.378 108.800 -0.025 0.000 2.253 377 G HA2 0.400 4.357 3.960 -0.004 0.000 0.190 377 G HA3 0.400 4.357 3.960 -0.004 0.000 0.190 377 G C 0.494 175.302 174.900 -0.153 0.000 1.274 377 G CA 1.117 46.176 45.100 -0.068 0.000 1.275 377 G HN 2.348 nan 8.290 nan 0.000 0.518 378 S N 0.695 116.300 115.700 -0.159 0.000 2.429 378 S HA 0.355 4.822 4.470 -0.004 0.000 0.292 378 S C 1.858 176.257 174.600 -0.334 0.000 1.183 378 S CA 0.476 58.548 58.200 -0.214 0.000 1.088 378 S CB 0.713 63.816 63.200 -0.160 0.000 1.018 378 S HN 1.339 nan 8.310 nan 0.000 0.511 379 V N 5.364 125.007 119.914 -0.450 0.000 2.317 379 V HA -0.243 3.875 4.120 -0.004 0.000 0.251 379 V C 2.894 178.636 176.094 -0.587 0.000 1.065 379 V CA 2.585 64.442 62.300 -0.738 0.000 1.049 379 V CB -1.608 29.787 31.823 -0.713 0.000 0.651 379 V HN 1.048 nan 8.190 nan 0.000 0.450 380 T N -1.216 113.127 114.554 -0.351 0.000 2.777 380 T HA -0.089 4.259 4.350 -0.004 0.000 0.266 380 T C 1.866 176.445 174.700 -0.201 0.000 1.040 380 T CA 1.435 63.393 62.100 -0.237 0.000 1.141 380 T CB -0.444 68.329 68.868 -0.157 0.000 0.868 380 T HN 0.484 nan 8.240 nan 0.000 0.444 381 A N 1.102 123.806 122.820 -0.194 0.000 2.067 381 A HA 0.101 4.418 4.320 -0.004 0.000 0.219 381 A C 2.649 180.133 177.584 -0.167 0.000 1.158 381 A CA 1.571 53.520 52.037 -0.147 0.000 0.661 381 A CB -0.939 17.990 19.000 -0.118 0.000 0.801 381 A HN 0.540 nan 8.150 nan 0.000 0.452 382 S N -0.154 115.371 115.700 -0.292 0.000 2.345 382 S HA -0.134 4.333 4.470 -0.004 0.000 0.220 382 S C 1.901 176.417 174.600 -0.139 0.000 1.031 382 S CA 1.285 59.298 58.200 -0.312 0.000 0.996 382 S CB -0.290 62.454 63.200 -0.759 0.000 0.882 382 S HN 0.646 nan 8.310 nan 0.000 0.445 383 E N 0.876 120.982 120.200 -0.155 0.000 2.097 383 E HA -0.131 4.216 4.350 -0.004 0.000 0.196 383 E C 2.230 178.850 176.600 0.033 0.000 1.000 383 E CA 1.117 57.565 56.400 0.080 0.000 0.804 383 E CB -0.512 29.224 29.700 0.060 0.000 0.740 383 E HN 0.354 nan 8.360 nan 0.000 0.454 384 V N 1.616 121.515 119.914 -0.025 0.000 2.343 384 V HA -0.248 3.870 4.120 -0.004 0.000 0.247 384 V C 2.396 178.483 176.094 -0.012 0.000 1.051 384 V CA 1.526 63.813 62.300 -0.021 0.000 1.036 384 V CB -0.483 31.317 31.823 -0.039 0.000 0.654 384 V HN 0.189 nan 8.190 nan 0.000 0.451 385 I N -0.468 120.095 120.570 -0.012 0.000 2.202 385 I HA -0.206 3.962 4.170 -0.004 0.000 0.242 385 I C 2.768 178.891 176.117 0.010 0.000 1.091 385 I CA 1.602 62.897 61.300 -0.008 0.000 1.368 385 I CB -0.490 37.507 38.000 -0.006 0.000 1.058 385 I HN 0.175 nan 8.210 nan 0.000 0.410 386 R N 1.317 121.850 120.500 0.055 0.000 2.091 386 R HA -0.201 4.137 4.340 -0.004 0.000 0.238 386 R C 2.304 178.615 176.300 0.019 0.000 1.136 386 R CA 1.760 57.896 56.100 0.060 0.000 0.959 386 R CB -0.247 30.145 30.300 0.153 0.000 0.856 386 R HN 0.385 nan 8.270 nan 0.000 0.437 387 A N 0.816 123.649 122.820 0.022 0.000 1.969 387 A HA -0.109 4.209 4.320 -0.004 0.000 0.218 387 A C 1.871 179.446 177.584 -0.016 0.000 1.169 387 A CA 1.124 53.162 52.037 0.002 0.000 0.635 387 A CB -0.247 18.757 19.000 0.006 0.000 0.810 387 A HN 0.332 nan 8.150 nan 0.000 0.445 388 E N -0.674 119.513 120.200 -0.021 0.000 2.208 388 E HA -0.087 4.261 4.350 -0.004 0.000 0.193 388 E C 1.729 178.303 176.600 -0.043 0.000 0.988 388 E CA 0.492 56.871 56.400 -0.036 0.000 0.828 388 E CB -0.121 29.551 29.700 -0.046 0.000 0.763 388 E HN 0.434 nan 8.360 nan 0.000 0.478 389 L N 0.677 121.877 121.223 -0.038 0.000 2.044 389 L HA -0.006 4.332 4.340 -0.004 0.000 0.205 389 L C 2.297 179.143 176.870 -0.040 0.000 1.075 389 L CA 1.558 56.372 54.840 -0.043 0.000 0.747 389 L CB -1.167 40.869 42.059 -0.038 0.000 0.903 389 L HN -0.029 nan 8.230 nan 0.000 0.435 390 A N -0.742 122.057 122.820 -0.036 0.000 1.933 390 A HA -0.155 4.163 4.320 -0.004 0.000 0.218 390 A C 2.462 180.026 177.584 -0.033 0.000 1.175 390 A CA 1.783 53.798 52.037 -0.037 0.000 0.628 390 A CB -0.894 18.083 19.000 -0.038 0.000 0.814 390 A HN 0.429 nan 8.150 nan 0.000 0.444 391 A N -0.041 122.760 122.820 -0.031 0.000 1.908 391 A HA 0.092 4.409 4.320 -0.004 0.000 0.218 391 A C 2.521 180.087 177.584 -0.031 0.000 1.181 391 A CA 2.300 54.319 52.037 -0.029 0.000 0.627 391 A CB -1.071 17.912 19.000 -0.029 0.000 0.818 391 A HN 1.103 nan 8.150 nan 0.000 0.445 392 A N -0.611 122.186 122.820 -0.037 0.000 1.902 392 A HA -0.181 4.137 4.320 -0.004 0.000 0.217 392 A C 2.290 179.855 177.584 -0.033 0.000 1.181 392 A CA 1.764 53.777 52.037 -0.040 0.000 0.623 392 A CB -0.494 18.475 19.000 -0.052 0.000 0.818 392 A HN 0.541 nan 8.150 nan 0.000 0.443 393 R N -0.592 119.889 120.500 -0.031 0.000 2.092 393 R HA -0.046 4.292 4.340 -0.004 0.000 0.231 393 R C 2.315 178.603 176.300 -0.021 0.000 1.119 393 R CA 1.230 57.316 56.100 -0.024 0.000 0.970 393 R CB -0.348 29.939 30.300 -0.023 0.000 0.864 393 R HN 0.454 nan 8.270 nan 0.000 0.440 394 A N 0.649 123.455 122.820 -0.022 0.000 1.933 394 A HA -0.067 4.251 4.320 -0.004 0.000 0.218 394 A C 2.159 179.733 177.584 -0.017 0.000 1.175 394 A CA 1.569 53.594 52.037 -0.019 0.000 0.628 394 A CB -0.508 18.479 19.000 -0.021 0.000 0.814 394 A HN 0.478 nan 8.150 nan 0.000 0.444 395 A N -1.873 120.935 122.820 -0.019 0.000 2.235 395 A HA 0.390 4.707 4.320 -0.004 0.000 0.208 395 A C 1.757 179.332 177.584 -0.016 0.000 1.172 395 A CA 1.286 53.313 52.037 -0.017 0.000 0.786 395 A CB -0.909 18.080 19.000 -0.019 0.000 0.804 395 A HN 1.903 nan 8.150 nan 0.000 0.479 396 G N -0.876 107.914 108.800 -0.017 0.000 2.141 396 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.231 396 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.231 396 G C 0.008 174.896 174.900 -0.020 0.000 0.984 396 G CA 0.160 45.251 45.100 -0.016 0.000 0.660 396 G HN 0.498 nan 8.290 nan 0.000 0.525 397 K N 1.462 121.848 120.400 -0.024 0.000 2.262 397 K HA 0.391 4.708 4.320 -0.004 0.000 0.282 397 K C -2.556 174.026 176.600 -0.030 0.000 1.066 397 K CA -1.719 54.550 56.287 -0.030 0.000 0.901 397 K CB 1.538 34.017 32.500 -0.036 0.000 1.089 397 K HN 0.074 nan 8.250 nan 0.000 0.476 398 P HA 0.001 nan 4.420 nan 0.000 0.268 398 P C -0.662 176.622 177.300 -0.027 0.000 1.204 398 P CA -0.246 62.840 63.100 -0.024 0.000 0.768 398 P CB 0.616 32.298 31.700 -0.030 0.000 0.842 399 V N 4.795 124.700 119.914 -0.015 0.000 2.378 399 V HA 0.252 4.370 4.120 -0.004 0.000 0.288 399 V C 0.009 176.107 176.094 0.007 0.000 1.016 399 V CA -0.554 61.735 62.300 -0.019 0.000 0.840 399 V CB 1.939 33.746 31.823 -0.027 0.000 0.994 399 V HN 0.217 nan 8.190 nan 0.000 0.431 400 V N 6.023 125.939 119.914 0.003 0.000 2.384 400 V HA 0.435 4.553 4.120 -0.004 0.000 0.287 400 V C 0.008 176.116 176.094 0.025 0.000 1.020 400 V CA -0.647 61.677 62.300 0.040 0.000 0.850 400 V CB 1.970 33.813 31.823 0.033 0.000 0.987 400 V HN 0.585 nan 8.190 nan 0.000 0.436 401 V N 3.940 123.878 119.914 0.039 0.000 2.546 401 V HA 0.432 4.550 4.120 -0.004 0.000 0.284 401 V C 0.484 176.619 176.094 0.068 0.000 1.050 401 V CA 0.019 62.341 62.300 0.037 0.000 0.981 401 V CB 1.822 33.656 31.823 0.020 0.000 0.990 401 V HN 0.896 nan 8.190 nan 0.000 0.474 402 S N 6.656 122.410 115.700 0.090 0.000 2.667 402 S HA 0.574 5.042 4.470 -0.004 0.000 0.304 402 S C -0.547 174.132 174.600 0.131 0.000 1.135 402 S CA -0.754 57.526 58.200 0.132 0.000 1.125 402 S CB 0.330 63.668 63.200 0.230 0.000 0.996 402 S HN 0.635 nan 8.310 nan 0.000 0.474 403 M N 4.016 123.683 119.600 0.112 0.000 2.185 403 M HA 0.390 4.867 4.480 -0.004 0.000 0.357 403 M C 0.836 177.196 176.300 0.101 0.000 1.260 403 M CA -0.154 55.212 55.300 0.109 0.000 1.124 403 M CB 1.193 33.858 32.600 0.107 0.000 1.600 403 M HN 0.795 nan 8.290 nan 0.000 0.467 404 G N 1.266 110.125 108.800 0.097 0.000 4.740 404 G HA2 0.527 4.484 3.960 -0.004 0.000 0.290 404 G HA3 0.527 4.484 3.960 -0.004 0.000 0.290 404 G C 0.342 175.273 174.900 0.051 0.000 1.333 404 G CA 0.170 45.314 45.100 0.073 0.000 0.923 404 G HN 1.007 nan 8.290 nan 0.000 0.559 405 G N 0.770 109.595 108.800 0.042 0.000 3.038 405 G HA2 -0.136 3.821 3.960 -0.004 0.000 0.197 405 G HA3 -0.136 3.821 3.960 -0.004 0.000 0.197 405 G C 0.028 174.927 174.900 -0.001 0.000 1.925 405 G CA -0.156 44.954 45.100 0.016 0.000 1.405 405 G HN 0.487 nan 8.290 nan 0.000 0.524 406 M N 0.891 120.500 119.600 0.014 0.000 2.446 406 M HA 0.670 5.147 4.480 -0.004 0.000 0.294 406 M C -1.048 175.286 176.300 0.056 0.000 1.158 406 M CA -0.239 55.065 55.300 0.008 0.000 0.899 406 M CB 2.577 35.168 32.600 -0.014 0.000 1.687 406 M HN 1.097 nan 8.290 nan 0.000 0.455 407 A N 2.220 125.087 122.820 0.077 0.000 3.307 407 A HA 0.753 5.070 4.320 -0.004 0.000 0.289 407 A C -1.004 176.692 177.584 0.187 0.000 1.138 407 A CA -0.390 51.732 52.037 0.143 0.000 0.860 407 A CB 0.397 19.501 19.000 0.174 0.000 1.318 407 A HN 0.845 nan 8.150 nan 0.000 0.551 408 A N -0.080 122.831 122.820 0.151 0.000 2.350 408 A HA 0.923 5.240 4.320 -0.004 0.000 0.318 408 A C 1.004 178.738 177.584 0.251 0.000 1.132 408 A CA 0.399 52.531 52.037 0.157 0.000 0.811 408 A CB 0.967 19.992 19.000 0.042 0.000 1.313 408 A HN 1.807 nan 8.150 nan 0.000 0.454 409 S N -0.346 115.547 115.700 0.322 0.000 4.155 409 S HA -0.288 4.179 4.470 -0.004 0.000 0.542 409 S C 1.603 176.562 174.600 0.598 0.000 1.863 409 S CA 2.766 61.263 58.200 0.495 0.000 4.239 409 S CB -1.613 61.789 63.200 0.336 0.000 0.331 409 S HN 2.220 nan 8.310 nan 0.000 0.461 410 G N 0.611 109.596 108.800 0.307 0.000 2.650 410 G HA2 0.286 4.243 3.960 -0.004 0.000 0.214 410 G HA3 0.286 4.243 3.960 -0.004 0.000 0.214 410 G C 1.235 176.255 174.900 0.200 0.000 1.136 410 G CA 1.158 46.359 45.100 0.168 0.000 0.789 410 G HN 1.039 nan 8.290 nan 0.000 0.536 411 G N -0.212 108.720 108.800 0.220 0.000 2.421 411 G HA2 -0.187 3.770 3.960 -0.004 0.000 0.217 411 G HA3 -0.187 3.770 3.960 -0.004 0.000 0.217 411 G C 1.501 176.562 174.900 0.269 0.000 1.143 411 G CA 0.756 45.974 45.100 0.195 0.000 0.784 411 G HN 0.399 nan 8.290 nan 0.000 0.541 412 Y N -0.455 119.988 120.300 0.239 0.000 2.365 412 Y HA 0.062 4.609 4.550 -0.004 0.000 0.293 412 Y C 2.415 178.511 175.900 0.326 0.000 1.119 412 Y CA 0.500 58.754 58.100 0.256 0.000 1.203 412 Y CB -0.154 38.463 38.460 0.261 0.000 1.026 412 Y HN 0.264 nan 8.280 nan 0.000 0.549 413 W N 2.132 123.564 121.300 0.221 0.000 2.317 413 W HA -0.273 4.385 4.660 -0.003 0.000 0.318 413 W C 2.075 178.536 176.519 -0.097 0.000 1.227 413 W CA 2.844 60.194 57.345 0.009 0.000 1.269 413 W CB -0.808 28.511 29.460 -0.235 0.000 1.155 413 W HN 0.308 nan 8.180 nan 0.000 0.484 414 I N -0.606 120.121 120.570 0.262 0.000 2.916 414 I HA -0.144 4.023 4.170 -0.004 0.000 0.267 414 I C 1.686 177.801 176.117 -0.003 0.000 1.263 414 I CA 1.554 62.927 61.300 0.122 0.000 1.471 414 I CB -0.645 37.404 38.000 0.082 0.000 1.089 414 I HN -0.238 nan 8.210 nan 0.000 0.468 415 S N 0.376 116.021 115.700 -0.091 0.000 2.486 415 S HA -0.022 4.445 4.470 -0.004 0.000 0.220 415 S C 1.801 176.246 174.600 -0.258 0.000 1.011 415 S CA 0.882 58.984 58.200 -0.163 0.000 0.921 415 S CB -0.022 63.071 63.200 -0.178 0.000 0.785 415 S HN 0.499 nan 8.310 nan 0.000 0.517 416 T N 3.250 117.587 114.554 -0.361 0.000 2.649 416 T HA -0.106 4.242 4.350 -0.004 0.000 0.268 416 T C -0.902 173.687 174.700 -0.185 0.000 1.036 416 T CA 1.657 63.559 62.100 -0.331 0.000 1.157 416 T CB -1.004 67.663 68.868 -0.335 0.000 0.861 416 T HN 0.401 nan 8.240 nan 0.000 0.445 417 P HA 0.284 nan 4.420 nan 0.000 0.245 417 P C -0.079 177.186 177.300 -0.058 0.000 1.212 417 P CA 0.194 63.240 63.100 -0.091 0.000 0.774 417 P CB -0.232 31.424 31.700 -0.073 0.000 0.999 418 A N 0.924 123.709 122.820 -0.058 0.000 2.407 418 A HA 0.117 4.435 4.320 -0.004 0.000 0.248 418 A C 1.545 179.141 177.584 0.021 0.000 1.082 418 A CA -0.297 51.730 52.037 -0.017 0.000 0.785 418 A CB -0.017 18.974 19.000 -0.014 0.000 1.020 418 A HN 0.032 nan 8.150 nan 0.000 0.489 419 N N -0.549 118.184 118.700 0.055 0.000 2.149 419 N HA -0.119 4.619 4.740 -0.004 0.000 0.188 419 N C -0.547 175.082 175.510 0.199 0.000 1.019 419 N CA 1.686 54.798 53.050 0.103 0.000 0.857 419 N CB -0.168 38.369 38.487 0.084 0.000 0.997 419 N HN 0.713 nan 8.380 nan 0.000 0.426 420 Y N -0.432 119.865 120.300 -0.005 0.000 2.479 420 Y HA 0.476 5.024 4.550 -0.004 0.000 0.338 420 Y C -1.254 174.648 175.900 0.004 0.000 1.055 420 Y CA -0.802 57.298 58.100 0.001 0.000 1.023 420 Y CB 1.472 39.928 38.460 -0.008 0.000 1.287 420 Y HN -0.219 nan 8.280 nan 0.000 0.447 421 I N 6.221 126.610 120.570 -0.302 0.000 2.439 421 I HA 0.426 4.594 4.170 -0.004 0.000 0.285 421 I C -1.115 174.898 176.117 -0.173 0.000 1.021 421 I CA -1.068 60.148 61.300 -0.141 0.000 1.091 421 I CB 1.758 39.715 38.000 -0.071 0.000 1.242 421 I HN 0.385 nan 8.210 nan 0.000 0.439 422 V N 6.100 126.006 119.914 -0.014 0.000 2.398 422 V HA 0.908 5.025 4.120 -0.004 0.000 0.286 422 V C -0.265 175.863 176.094 0.056 0.000 1.026 422 V CA -0.016 62.301 62.300 0.028 0.000 0.868 422 V CB 1.383 33.272 31.823 0.110 0.000 0.982 422 V HN 0.767 nan 8.190 nan 0.000 0.443 423 A N 4.681 127.532 122.820 0.051 0.000 2.350 423 A HA 0.638 4.955 4.320 -0.004 0.000 0.324 423 A C -0.107 177.519 177.584 0.071 0.000 1.118 423 A CA -0.857 51.221 52.037 0.068 0.000 0.783 423 A CB 0.880 19.922 19.000 0.070 0.000 1.236 423 A HN 1.086 nan 8.150 nan 0.000 0.457 424 N N 1.573 120.319 118.700 0.077 0.000 2.395 424 N HA 0.149 4.886 4.740 -0.004 0.000 0.246 424 N C -1.715 173.850 175.510 0.091 0.000 1.246 424 N CA -0.825 52.278 53.050 0.088 0.000 0.879 424 N CB 0.769 39.310 38.487 0.089 0.000 1.098 424 N HN 0.284 nan 8.380 nan 0.000 0.444 425 P HA -0.055 nan 4.420 nan 0.000 0.222 425 P C 0.177 177.553 177.300 0.127 0.000 1.147 425 P CA 1.110 64.273 63.100 0.106 0.000 0.790 425 P CB 0.289 32.055 31.700 0.109 0.000 0.780 426 S N -2.091 113.690 115.700 0.134 0.000 2.575 426 S HA 0.055 4.523 4.470 -0.004 0.000 0.215 426 S C 0.800 175.463 174.600 0.104 0.000 0.966 426 S CA 0.282 58.573 58.200 0.150 0.000 0.911 426 S CB -0.792 62.511 63.200 0.171 0.000 0.780 426 S HN 0.183 nan 8.310 nan 0.000 0.514 427 T N 3.059 117.662 114.554 0.081 0.000 2.932 427 T HA 0.181 4.528 4.350 -0.004 0.000 0.312 427 T C -0.462 174.249 174.700 0.018 0.000 1.071 427 T CA 0.225 62.354 62.100 0.048 0.000 1.128 427 T CB 0.285 69.190 68.868 0.061 0.000 0.984 427 T HN -0.066 nan 8.240 nan 0.000 0.549 428 L N 3.128 124.323 121.223 -0.048 0.000 2.298 428 L HA 0.583 4.921 4.340 -0.004 0.000 0.284 428 L C 0.493 177.312 176.870 -0.085 0.000 1.013 428 L CA 0.227 54.979 54.840 -0.148 0.000 0.824 428 L CB 1.303 43.151 42.059 -0.351 0.000 1.221 428 L HN 0.809 nan 8.230 nan 0.000 0.418 429 T N 1.079 115.606 114.554 -0.044 0.000 2.572 429 T HA 0.762 5.110 4.350 -0.004 0.000 0.274 429 T C 0.487 175.163 174.700 -0.040 0.000 0.949 429 T CA 0.342 62.443 62.100 0.002 0.000 1.126 429 T CB 0.770 69.671 68.868 0.054 0.000 1.478 429 T HN 0.927 nan 8.240 nan 0.000 0.492 430 G N 1.152 109.867 108.800 -0.142 0.000 2.561 430 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.289 430 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.289 430 G C 0.576 175.411 174.900 -0.109 0.000 1.169 430 G CA 0.979 45.968 45.100 -0.185 0.000 0.980 430 G HN 2.099 nan 8.290 nan 0.000 0.550 431 S N -1.168 114.455 115.700 -0.128 0.000 3.711 431 S HA -0.210 4.257 4.470 -0.004 0.000 0.374 431 S C 0.450 175.057 174.600 0.012 0.000 0.969 431 S CA 1.058 59.234 58.200 -0.040 0.000 1.198 431 S CB -1.584 61.624 63.200 0.013 0.000 0.903 431 S HN 1.252 nan 8.310 nan 0.000 0.493 432 I N 2.215 122.696 120.570 -0.149 0.000 2.329 432 I HA 0.535 4.702 4.170 -0.004 0.000 0.295 432 I C 1.091 177.129 176.117 -0.132 0.000 1.109 432 I CA 0.600 61.589 61.300 -0.517 0.000 1.297 432 I CB 0.437 38.053 38.000 -0.639 0.000 1.433 432 I HN 0.514 nan 8.210 nan 0.000 0.509 433 G N 6.132 115.034 108.800 0.170 0.000 2.441 433 G HA2 0.643 4.600 3.960 -0.004 0.000 0.294 433 G HA3 0.643 4.600 3.960 -0.004 0.000 0.294 433 G C -1.938 173.322 174.900 0.599 0.000 1.393 433 G CA -0.488 44.903 45.100 0.485 0.000 0.796 433 G HN 0.375 nan 8.290 nan 0.000 0.494 434 I N -0.073 120.814 120.570 0.528 0.000 2.775 434 I HA 0.778 4.945 4.170 -0.004 0.000 0.295 434 I C -1.600 174.740 176.117 0.371 0.000 1.287 434 I CA -1.095 60.446 61.300 0.401 0.000 1.029 434 I CB 2.096 40.339 38.000 0.405 0.000 1.282 434 I HN 0.775 nan 8.210 nan 0.000 0.426 435 F N 4.696 124.737 119.950 0.150 0.000 2.654 435 F HA 0.944 5.468 4.527 -0.005 0.000 0.308 435 F C -0.797 175.061 175.800 0.096 0.000 1.108 435 F CA -0.696 57.373 58.000 0.115 0.000 0.957 435 F CB 1.427 40.481 39.000 0.089 0.000 1.309 435 F HN 0.478 nan 8.300 nan 0.000 0.446 436 G N 1.204 110.164 108.800 0.266 0.000 2.638 436 G HA2 0.627 4.584 3.960 -0.004 0.000 0.302 436 G HA3 0.627 4.584 3.960 -0.004 0.000 0.302 436 G C -2.351 172.722 174.900 0.287 0.000 1.365 436 G CA -1.149 44.062 45.100 0.184 0.000 0.987 436 G HN 0.753 nan 8.290 nan 0.000 0.495 437 V N 3.137 123.131 119.914 0.132 0.000 2.487 437 V HA 0.498 4.616 4.120 -0.004 0.000 0.298 437 V C -0.567 175.529 176.094 0.005 0.000 1.028 437 V CA -0.824 61.444 62.300 -0.054 0.000 0.860 437 V CB 1.657 33.167 31.823 -0.522 0.000 0.991 437 V HN 0.599 nan 8.190 nan 0.000 0.427 438 I N 4.337 124.971 120.570 0.107 0.000 2.389 438 I HA 0.459 4.627 4.170 -0.004 0.000 0.288 438 I C 0.210 176.396 176.117 0.116 0.000 0.999 438 I CA -0.124 61.264 61.300 0.147 0.000 1.129 438 I CB 2.118 40.280 38.000 0.269 0.000 1.288 438 I HN 0.753 nan 8.210 nan 0.000 0.444 439 T N 1.818 116.420 114.554 0.082 0.000 2.792 439 T HA 0.693 5.040 4.350 -0.004 0.000 0.280 439 T C 0.013 174.772 174.700 0.098 0.000 0.990 439 T CA -0.627 61.526 62.100 0.089 0.000 0.960 439 T CB 1.690 70.622 68.868 0.107 0.000 0.939 439 T HN 0.674 nan 8.240 nan 0.000 0.439 440 T N -0.950 113.668 114.554 0.106 0.000 2.942 440 T HA 0.625 4.972 4.350 -0.004 0.000 0.289 440 T C 0.690 175.425 174.700 0.058 0.000 1.044 440 T CA -0.374 61.780 62.100 0.089 0.000 1.023 440 T CB 1.582 70.522 68.868 0.120 0.000 1.123 440 T HN 1.205 nan 8.240 nan 0.000 0.512 441 V N -0.917 119.023 119.914 0.043 0.000 3.078 441 V HA 0.327 4.445 4.120 -0.004 0.000 0.344 441 V C 1.703 177.806 176.094 0.016 0.000 1.409 441 V CA 0.142 62.455 62.300 0.023 0.000 1.146 441 V CB -0.366 31.464 31.823 0.012 0.000 1.126 441 V HN 0.959 nan 8.190 nan 0.000 0.513 442 E N 1.539 121.757 120.200 0.030 0.000 2.051 442 E HA -0.267 4.080 4.350 -0.004 0.000 0.192 442 E C 1.234 177.843 176.600 0.016 0.000 0.991 442 E CA 1.993 58.410 56.400 0.028 0.000 0.799 442 E CB -0.589 29.141 29.700 0.049 0.000 0.748 442 E HN 0.591 nan 8.360 nan 0.000 0.449 443 N N 0.919 119.631 118.700 0.021 0.000 2.309 443 N HA -0.037 4.701 4.740 -0.004 0.000 0.182 443 N C 1.904 177.410 175.510 -0.006 0.000 1.018 443 N CA 1.300 54.359 53.050 0.014 0.000 0.876 443 N CB -0.158 38.340 38.487 0.019 0.000 0.972 443 N HN 0.203 nan 8.380 nan 0.000 0.434 444 S N 1.077 116.771 115.700 -0.010 0.000 2.357 444 S HA 0.067 4.534 4.470 -0.004 0.000 0.221 444 S C 2.149 176.724 174.600 -0.041 0.000 1.031 444 S CA 0.508 58.696 58.200 -0.020 0.000 0.982 444 S CB -0.223 62.968 63.200 -0.015 0.000 0.853 444 S HN 0.222 nan 8.310 nan 0.000 0.458 445 L N 1.521 122.712 121.223 -0.053 0.000 2.046 445 L HA -0.168 4.170 4.340 -0.004 0.000 0.208 445 L C 2.498 179.264 176.870 -0.173 0.000 1.077 445 L CA 1.695 56.477 54.840 -0.097 0.000 0.747 445 L CB -0.715 41.291 42.059 -0.088 0.000 0.896 445 L HN 0.322 nan 8.230 nan 0.000 0.432 446 D N -0.055 120.249 120.400 -0.158 0.000 2.123 446 D HA -0.224 4.414 4.640 -0.004 0.000 0.196 446 D C 2.233 178.462 176.300 -0.118 0.000 0.992 446 D CA 1.567 55.443 54.000 -0.207 0.000 0.833 446 D CB 0.077 40.878 40.800 0.002 0.000 0.954 446 D HN 0.301 nan 8.370 nan 0.000 0.455 447 S N 0.271 115.937 115.700 -0.058 0.000 2.402 447 S HA -0.165 4.303 4.470 -0.004 0.000 0.229 447 S C 2.095 176.671 174.600 -0.040 0.000 1.021 447 S CA 0.894 59.077 58.200 -0.029 0.000 0.974 447 S CB -0.978 62.212 63.200 -0.016 0.000 0.800 447 S HN 0.606 nan 8.310 nan 0.000 0.484 448 I N -1.735 118.796 120.570 -0.065 0.000 3.749 448 I HA 0.489 4.657 4.170 -0.004 0.000 0.314 448 I C 1.150 177.217 176.117 -0.082 0.000 1.278 448 I CA 0.166 61.430 61.300 -0.059 0.000 1.158 448 I CB -0.992 36.977 38.000 -0.051 0.000 1.018 448 I HN 0.369 nan 8.210 nan 0.000 0.435 449 G N 1.723 110.446 108.800 -0.128 0.000 2.221 449 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.265 449 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.265 449 G C -0.114 174.648 174.900 -0.229 0.000 1.041 449 G CA 0.256 45.278 45.100 -0.131 0.000 0.807 449 G HN 0.377 nan 8.290 nan 0.000 0.502 450 V N 2.113 121.794 119.914 -0.389 0.000 2.448 450 V HA 0.645 4.763 4.120 -0.004 0.000 0.295 450 V C 0.209 176.024 176.094 -0.466 0.000 1.025 450 V CA -0.936 61.195 62.300 -0.282 0.000 0.859 450 V CB 1.558 33.301 31.823 -0.133 0.000 0.988 450 V HN 0.428 nan 8.190 nan 0.000 0.431 451 H N 1.997 121.070 119.070 0.006 0.000 2.864 451 H HA 0.751 5.306 4.556 -0.002 0.000 0.354 451 H C -0.342 174.990 175.328 0.007 0.000 1.208 451 H CA -0.542 55.510 56.048 0.007 0.000 1.191 451 H CB 2.577 32.343 29.762 0.007 0.000 1.889 451 H HN 0.682 nan 8.280 nan 0.000 0.574 452 T N -1.334 113.310 114.554 0.149 0.000 2.916 452 T HA 0.525 4.872 4.350 -0.004 0.000 0.292 452 T C -0.727 174.013 174.700 0.067 0.000 1.064 452 T CA -0.816 61.332 62.100 0.080 0.000 1.011 452 T CB 2.937 71.837 68.868 0.053 0.000 1.152 452 T HN 0.549 nan 8.240 nan 0.000 0.510 453 D N -1.796 118.629 120.400 0.042 0.000 2.694 453 D HA 0.671 5.308 4.640 -0.004 0.000 0.260 453 D C -0.503 175.809 176.300 0.019 0.000 1.250 453 D CA 0.420 54.436 54.000 0.027 0.000 0.763 453 D CB 1.761 42.573 40.800 0.020 0.000 1.311 453 D HN 1.174 nan 8.370 nan 0.000 0.420 454 G N -0.860 107.947 108.800 0.013 0.000 2.320 454 G HA2 0.535 4.492 3.960 -0.004 0.000 0.296 454 G HA3 0.535 4.492 3.960 -0.004 0.000 0.296 454 G C -1.370 173.533 174.900 0.006 0.000 1.306 454 G CA -0.010 45.096 45.100 0.009 0.000 0.836 454 G HN 0.971 nan 8.290 nan 0.000 0.517 455 V N -1.598 118.318 119.914 0.003 0.000 2.715 455 V HA 0.972 5.090 4.120 -0.004 0.000 0.310 455 V C 0.062 176.156 176.094 0.001 0.000 1.054 455 V CA -0.080 62.221 62.300 0.002 0.000 0.928 455 V CB 1.235 33.058 31.823 0.000 0.000 1.007 455 V HN 1.853 nan 8.190 nan 0.000 0.437 456 S N 0.842 116.541 115.700 -0.001 0.000 2.599 456 S HA 0.589 5.057 4.470 -0.004 0.000 0.287 456 S C 0.536 175.134 174.600 -0.003 0.000 1.105 456 S CA 0.051 58.249 58.200 -0.002 0.000 0.899 456 S CB 1.671 64.869 63.200 -0.003 0.000 1.100 456 S HN 1.352 nan 8.310 nan 0.000 0.482 457 T N -1.848 112.703 114.554 -0.005 0.000 3.051 457 T HA 0.306 4.654 4.350 -0.004 0.000 0.255 457 T C 0.650 175.347 174.700 -0.006 0.000 1.085 457 T CA 0.459 62.556 62.100 -0.005 0.000 1.109 457 T CB -0.074 68.791 68.868 -0.006 0.000 0.921 457 T HN 0.671 nan 8.240 nan 0.000 0.488 458 S N 1.177 116.872 115.700 -0.008 0.000 2.540 458 S HA 0.502 4.969 4.470 -0.004 0.000 0.275 458 S C -2.320 172.275 174.600 -0.010 0.000 1.123 458 S CA -1.538 56.657 58.200 -0.009 0.000 0.907 458 S CB 2.140 65.333 63.200 -0.012 0.000 1.081 458 S HN -0.091 nan 8.310 nan 0.000 0.476 459 P HA -0.069 nan 4.420 nan 0.000 0.221 459 P C 1.349 178.639 177.300 -0.017 0.000 1.145 459 P CA 0.591 63.685 63.100 -0.010 0.000 0.795 459 P CB 0.050 31.745 31.700 -0.009 0.000 0.775 460 L N -0.301 120.910 121.223 -0.020 0.000 2.353 460 L HA -0.061 4.276 4.340 -0.004 0.000 0.220 460 L C 2.503 179.356 176.870 -0.027 0.000 1.133 460 L CA 1.395 56.218 54.840 -0.028 0.000 0.798 460 L CB -1.798 40.244 42.059 -0.029 0.000 0.922 460 L HN -0.021 nan 8.230 nan 0.000 0.445 461 A N -1.769 121.039 122.820 -0.020 0.000 2.081 461 A HA -0.051 4.267 4.320 -0.004 0.000 0.214 461 A C 1.217 178.793 177.584 -0.014 0.000 1.158 461 A CA 0.353 52.380 52.037 -0.017 0.000 0.724 461 A CB -0.264 18.728 19.000 -0.013 0.000 0.826 461 A HN 0.278 nan 8.150 nan 0.000 0.463 462 D N 0.700 121.093 120.400 -0.013 0.000 2.845 462 D HA 0.303 4.941 4.640 -0.004 0.000 0.235 462 D C -0.991 175.303 176.300 -0.009 0.000 1.158 462 D CA 0.267 54.262 54.000 -0.007 0.000 0.990 462 D CB -0.222 40.576 40.800 -0.003 0.000 1.094 462 D HN -0.023 nan 8.370 nan 0.000 0.486 463 V N 1.599 121.505 119.914 -0.012 0.000 2.357 463 V HA 0.499 4.617 4.120 -0.004 0.000 0.281 463 V C -0.261 175.829 176.094 -0.006 0.000 1.015 463 V CA -0.554 61.737 62.300 -0.015 0.000 0.827 463 V CB 1.153 32.957 31.823 -0.032 0.000 1.018 463 V HN 0.329 nan 8.190 nan 0.000 0.432 464 S N 3.822 119.525 115.700 0.005 0.000 2.588 464 S HA 0.493 4.960 4.470 -0.004 0.000 0.269 464 S C 0.476 175.089 174.600 0.023 0.000 1.157 464 S CA -0.461 57.745 58.200 0.010 0.000 0.824 464 S CB 1.843 65.048 63.200 0.009 0.000 1.126 464 S HN 0.518 nan 8.310 nan 0.000 0.464 465 I N 2.150 122.734 120.570 0.023 0.000 2.361 465 I HA -0.081 4.086 4.170 -0.004 0.000 0.251 465 I C 2.156 178.293 176.117 0.033 0.000 1.133 465 I CA 2.183 63.502 61.300 0.032 0.000 1.413 465 I CB -0.123 37.893 38.000 0.027 0.000 1.073 465 I HN 0.944 nan 8.210 nan 0.000 0.424 466 T N -1.347 113.222 114.554 0.025 0.000 3.113 466 T HA 0.134 4.482 4.350 -0.004 0.000 0.256 466 T C 0.879 175.598 174.700 0.032 0.000 1.131 466 T CA -0.193 61.922 62.100 0.023 0.000 1.074 466 T CB -0.150 68.727 68.868 0.016 0.000 0.944 466 T HN 0.164 nan 8.240 nan 0.000 0.516 467 R N 0.845 121.367 120.500 0.036 0.000 2.778 467 R HA 0.755 5.093 4.340 -0.004 0.000 0.277 467 R C -0.207 176.125 176.300 0.053 0.000 0.977 467 R CA -0.721 55.403 56.100 0.041 0.000 0.950 467 R CB 1.385 31.703 30.300 0.030 0.000 1.165 467 R HN 0.253 nan 8.270 nan 0.000 0.474 468 A N 1.901 124.756 122.820 0.058 0.000 2.520 468 A HA 0.055 4.372 4.320 -0.004 0.000 0.235 468 A C -0.006 177.608 177.584 0.050 0.000 1.065 468 A CA -0.271 51.812 52.037 0.077 0.000 0.764 468 A CB 0.034 19.077 19.000 0.072 0.000 1.002 468 A HN 0.535 nan 8.150 nan 0.000 0.502 469 L N 4.526 125.775 121.223 0.044 0.000 2.369 469 L HA 0.379 4.717 4.340 -0.004 0.000 0.279 469 L C -2.120 174.708 176.870 -0.070 0.000 1.108 469 L CA -1.602 53.195 54.840 -0.073 0.000 0.852 469 L CB 0.352 42.229 42.059 -0.304 0.000 1.169 469 L HN 0.383 nan 8.230 nan 0.000 0.452 470 P HA 0.149 nan 4.420 nan 0.000 0.268 470 P C -2.090 175.191 177.300 -0.032 0.000 1.204 470 P CA -1.083 62.002 63.100 -0.025 0.000 0.768 470 P CB 0.149 31.837 31.700 -0.020 0.000 0.842 471 P HA -0.213 nan 4.420 nan 0.000 0.217 471 P C 0.987 178.285 177.300 -0.002 0.000 1.148 471 P CA 1.562 64.663 63.100 0.002 0.000 0.828 471 P CB 0.172 31.881 31.700 0.014 0.000 0.783 472 E N 0.298 120.491 120.200 -0.010 0.000 2.051 472 E HA -0.121 4.226 4.350 -0.004 0.000 0.192 472 E C 2.324 178.904 176.600 -0.033 0.000 0.991 472 E CA 1.621 58.012 56.400 -0.016 0.000 0.799 472 E CB -1.272 28.418 29.700 -0.016 0.000 0.748 472 E HN 0.180 nan 8.360 nan 0.000 0.449 473 A N 0.764 123.556 122.820 -0.047 0.000 1.940 473 A HA -0.307 4.011 4.320 -0.004 0.000 0.219 473 A C 2.089 179.612 177.584 -0.101 0.000 1.176 473 A CA 1.820 53.810 52.037 -0.078 0.000 0.631 473 A CB -0.562 18.390 19.000 -0.081 0.000 0.814 473 A HN 0.235 nan 8.150 nan 0.000 0.446 474 Q N -0.557 119.216 119.800 -0.045 0.000 2.084 474 Q HA -0.075 4.262 4.340 -0.004 0.000 0.202 474 Q C 2.073 178.107 176.000 0.056 0.000 0.978 474 Q CA 1.437 57.276 55.803 0.060 0.000 0.844 474 Q CB -0.312 28.497 28.738 0.118 0.000 0.898 474 Q HN 0.681 nan 8.270 nan 0.000 0.426 475 L N -0.177 121.062 121.223 0.025 0.000 2.131 475 L HA -0.187 4.151 4.340 -0.004 0.000 0.210 475 L C 2.391 179.250 176.870 -0.019 0.000 1.092 475 L CA 0.667 55.522 54.840 0.024 0.000 0.759 475 L CB -0.265 41.803 42.059 0.016 0.000 0.903 475 L HN 0.377 nan 8.230 nan 0.000 0.435 476 M N -1.360 118.201 119.600 -0.066 0.000 2.236 476 M HA -0.126 4.352 4.480 -0.004 0.000 0.266 476 M C 2.285 178.493 176.300 -0.155 0.000 1.070 476 M CA 1.682 56.929 55.300 -0.089 0.000 1.137 476 M CB -0.560 31.986 32.600 -0.089 0.000 1.378 476 M HN 0.282 nan 8.290 nan 0.000 0.426 477 M N -0.424 119.002 119.600 -0.290 0.000 2.132 477 M HA -0.212 4.265 4.480 -0.004 0.000 0.263 477 M C 2.210 178.258 176.300 -0.421 0.000 1.065 477 M CA 1.527 56.506 55.300 -0.535 0.000 1.122 477 M CB -0.467 31.468 32.600 -1.108 0.000 1.365 477 M HN 0.142 nan 8.290 nan 0.000 0.411 478 Q N 1.048 120.739 119.800 -0.182 0.000 2.077 478 Q HA -0.210 4.128 4.340 -0.004 0.000 0.206 478 Q C 1.834 177.867 176.000 0.056 0.000 0.989 478 Q CA 1.826 57.704 55.803 0.126 0.000 0.853 478 Q CB -0.544 28.327 28.738 0.222 0.000 0.907 478 Q HN 0.447 nan 8.270 nan 0.000 0.418 479 L N -0.061 121.168 121.223 0.011 0.000 2.056 479 L HA -0.092 4.245 4.340 -0.004 0.000 0.207 479 L C 2.312 179.191 176.870 0.015 0.000 1.078 479 L CA 2.313 57.164 54.840 0.019 0.000 0.749 479 L CB -1.093 40.969 42.059 0.006 0.000 0.901 479 L HN 0.379 nan 8.230 nan 0.000 0.433 480 S N -1.064 114.619 115.700 -0.028 0.000 2.399 480 S HA -0.157 4.310 4.470 -0.004 0.000 0.231 480 S C 2.023 176.636 174.600 0.021 0.000 1.022 480 S CA 1.386 59.572 58.200 -0.023 0.000 0.983 480 S CB -0.436 62.718 63.200 -0.076 0.000 0.803 480 S HN 0.369 nan 8.310 nan 0.000 0.480 481 I N 1.751 122.342 120.570 0.036 0.000 2.406 481 I HA 0.064 4.231 4.170 -0.004 0.000 0.249 481 I C 2.426 178.641 176.117 0.163 0.000 1.122 481 I CA 1.118 62.481 61.300 0.103 0.000 1.431 481 I CB -0.503 37.583 38.000 0.143 0.000 1.087 481 I HN 0.352 nan 8.210 nan 0.000 0.424 482 E N -0.068 120.214 120.200 0.137 0.000 2.110 482 E HA -0.224 4.123 4.350 -0.004 0.000 0.193 482 E C 1.947 178.662 176.600 0.192 0.000 0.988 482 E CA 1.023 57.518 56.400 0.158 0.000 0.804 482 E CB -0.153 29.614 29.700 0.110 0.000 0.745 482 E HN 0.488 nan 8.360 nan 0.000 0.458 483 N N -0.045 118.740 118.700 0.142 0.000 2.173 483 N HA -0.095 4.643 4.740 -0.004 0.000 0.184 483 N C 2.061 177.671 175.510 0.166 0.000 1.025 483 N CA 1.027 54.155 53.050 0.129 0.000 0.852 483 N CB -0.094 38.441 38.487 0.080 0.000 0.998 483 N HN 0.139 nan 8.380 nan 0.000 0.427 484 G N 0.281 109.183 108.800 0.170 0.000 2.505 484 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.220 484 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.220 484 G C 1.421 176.524 174.900 0.339 0.000 1.145 484 G CA 0.905 46.138 45.100 0.220 0.000 0.761 484 G HN 0.410 nan 8.290 nan 0.000 0.571 485 Y N 1.150 121.587 120.300 0.227 0.000 2.145 485 Y HA -0.068 4.480 4.550 -0.004 0.000 0.286 485 Y C 2.843 178.882 175.900 0.231 0.000 1.145 485 Y CA 2.218 60.477 58.100 0.264 0.000 1.148 485 Y CB -0.241 38.335 38.460 0.195 0.000 0.981 485 Y HN 0.140 nan 8.280 nan 0.000 0.507 486 K N -0.355 120.166 120.400 0.201 0.000 2.103 486 K HA -0.266 4.051 4.320 -0.004 0.000 0.207 486 K C 2.306 178.921 176.600 0.025 0.000 1.048 486 K CA 1.426 57.759 56.287 0.077 0.000 0.930 486 K CB -0.130 32.443 32.500 0.122 0.000 0.716 486 K HN 0.094 nan 8.250 nan 0.000 0.444 487 R N 0.420 120.973 120.500 0.088 0.000 2.073 487 R HA -0.125 4.212 4.340 -0.004 0.000 0.234 487 R C 1.969 178.233 176.300 -0.059 0.000 1.134 487 R CA 1.399 57.528 56.100 0.049 0.000 0.952 487 R CB -0.996 29.396 30.300 0.153 0.000 0.850 487 R HN 0.139 nan 8.270 nan 0.000 0.433 488 F N 1.571 121.424 119.950 -0.162 0.000 2.046 488 F HA -0.172 4.352 4.527 -0.004 0.000 0.297 488 F C 2.086 177.688 175.800 -0.330 0.000 1.123 488 F CA 1.766 59.572 58.000 -0.324 0.000 1.199 488 F CB -0.952 38.046 39.000 -0.004 0.000 0.972 488 F HN 0.183 nan 8.300 nan 0.000 0.474 489 I N -3.009 117.480 120.570 -0.136 0.000 2.454 489 I HA -0.189 3.978 4.170 -0.004 0.000 0.254 489 I C 1.882 177.930 176.117 -0.116 0.000 1.156 489 I CA 1.717 62.892 61.300 -0.209 0.000 1.433 489 I CB -1.139 36.665 38.000 -0.327 0.000 1.082 489 I HN 0.004 nan 8.210 nan 0.000 0.432 490 T N 1.861 116.353 114.554 -0.103 0.000 2.770 490 T HA 0.054 4.401 4.350 -0.004 0.000 0.263 490 T C 2.005 176.634 174.700 -0.118 0.000 1.039 490 T CA 1.260 63.306 62.100 -0.089 0.000 1.142 490 T CB -0.311 68.517 68.868 -0.067 0.000 0.868 490 T HN 0.303 nan 8.240 nan 0.000 0.435 491 L N 0.850 121.967 121.223 -0.178 0.000 2.081 491 L HA -0.138 4.199 4.340 -0.004 0.000 0.212 491 L C 2.478 179.248 176.870 -0.167 0.000 1.080 491 L CA 1.207 55.903 54.840 -0.240 0.000 0.754 491 L CB -0.422 41.346 42.059 -0.486 0.000 0.893 491 L HN 0.189 nan 8.230 nan 0.000 0.433 492 V N -1.013 118.846 119.914 -0.092 0.000 2.599 492 V HA -0.085 4.033 4.120 -0.004 0.000 0.245 492 V C 2.534 178.609 176.094 -0.032 0.000 1.046 492 V CA 1.249 63.540 62.300 -0.016 0.000 1.065 492 V CB -0.134 31.736 31.823 0.078 0.000 0.703 492 V HN 0.429 nan 8.190 nan 0.000 0.464 493 A N 0.410 123.198 122.820 -0.053 0.000 1.851 493 A HA -0.276 4.041 4.320 -0.004 0.000 0.216 493 A C 1.941 179.476 177.584 -0.082 0.000 1.195 493 A CA 2.264 54.270 52.037 -0.050 0.000 0.622 493 A CB -0.793 18.179 19.000 -0.046 0.000 0.831 493 A HN 0.513 nan 8.150 nan 0.000 0.444 494 D N -0.057 120.279 120.400 -0.106 0.000 2.158 494 D HA -0.087 4.551 4.640 -0.004 0.000 0.197 494 D C 2.034 178.206 176.300 -0.213 0.000 0.995 494 D CA 1.744 55.656 54.000 -0.147 0.000 0.846 494 D CB -0.337 40.383 40.800 -0.133 0.000 0.941 494 D HN 0.466 nan 8.370 nan 0.000 0.456 495 A N -0.077 122.644 122.820 -0.165 0.000 2.030 495 A HA 0.019 4.336 4.320 -0.004 0.000 0.215 495 A C 1.551 179.072 177.584 -0.105 0.000 1.164 495 A CA 0.565 52.507 52.037 -0.159 0.000 0.697 495 A CB 0.223 19.143 19.000 -0.133 0.000 0.827 495 A HN -0.037 nan 8.150 nan 0.000 0.457 496 R N -0.144 120.329 120.500 -0.044 0.000 2.586 496 R HA 0.162 4.499 4.340 -0.004 0.000 0.336 496 R C -0.740 175.646 176.300 0.143 0.000 1.060 496 R CA -0.396 55.752 56.100 0.081 0.000 1.079 496 R CB -0.812 29.535 30.300 0.079 0.000 1.317 496 R HN 0.654 nan 8.270 nan 0.000 0.568 497 H N -0.646 118.415 119.070 -0.016 0.000 2.692 497 H HA -0.162 4.392 4.556 -0.004 0.000 0.316 497 H C -0.213 175.106 175.328 -0.015 0.000 1.176 497 H CA 1.063 57.102 56.048 -0.015 0.000 1.142 497 H CB -1.151 28.604 29.762 -0.012 0.000 1.475 497 H HN 0.193 nan 8.280 nan 0.000 0.423 498 S N -0.243 115.479 115.700 0.037 0.000 2.740 498 S HA 0.581 5.048 4.470 -0.004 0.000 0.300 498 S C 0.084 174.684 174.600 -0.000 0.000 1.147 498 S CA -0.027 58.187 58.200 0.023 0.000 0.871 498 S CB 2.104 65.313 63.200 0.015 0.000 1.173 498 S HN 0.433 nan 8.310 nan 0.000 0.510 499 T N 0.745 115.301 114.554 0.003 0.000 2.907 499 T HA 0.493 4.840 4.350 -0.004 0.000 0.284 499 T C -2.184 172.515 174.700 -0.002 0.000 1.004 499 T CA -1.589 60.511 62.100 -0.001 0.000 1.063 499 T CB 0.931 69.803 68.868 0.007 0.000 0.992 499 T HN 0.283 nan 8.240 nan 0.000 0.483 500 P HA -0.170 nan 4.420 nan 0.000 0.217 500 P C 1.514 178.826 177.300 0.020 0.000 1.158 500 P CA 1.241 64.338 63.100 -0.004 0.000 0.887 500 P CB 0.099 31.801 31.700 0.002 0.000 0.792 501 E N -1.059 119.159 120.200 0.031 0.000 2.153 501 E HA -0.216 4.132 4.350 -0.004 0.000 0.194 501 E C 2.020 178.647 176.600 0.044 0.000 0.988 501 E CA 0.904 57.331 56.400 0.046 0.000 0.811 501 E CB -0.139 29.585 29.700 0.041 0.000 0.746 501 E HN 0.310 nan 8.360 nan 0.000 0.466 502 Q N -0.042 119.775 119.800 0.028 0.000 2.137 502 Q HA -0.056 4.282 4.340 -0.004 0.000 0.198 502 Q C 2.168 178.182 176.000 0.024 0.000 0.960 502 Q CA 0.555 56.371 55.803 0.022 0.000 0.847 502 Q CB -0.037 28.708 28.738 0.011 0.000 0.915 502 Q HN 0.303 nan 8.270 nan 0.000 0.448 503 I N 1.314 121.893 120.570 0.016 0.000 2.361 503 I HA -0.210 3.957 4.170 -0.004 0.000 0.251 503 I C 1.844 177.986 176.117 0.042 0.000 1.133 503 I CA 1.103 62.408 61.300 0.008 0.000 1.413 503 I CB -1.083 36.901 38.000 -0.026 0.000 1.073 503 I HN 0.166 nan 8.210 nan 0.000 0.424 504 D N 1.485 121.928 120.400 0.072 0.000 2.092 504 D HA -0.204 4.434 4.640 -0.004 0.000 0.193 504 D C 2.035 178.428 176.300 0.154 0.000 0.994 504 D CA 1.380 55.471 54.000 0.152 0.000 0.828 504 D CB 0.002 40.905 40.800 0.172 0.000 0.963 504 D HN 0.148 nan 8.370 nan 0.000 0.450 505 K N -0.559 119.908 120.400 0.112 0.000 2.520 505 K HA -0.112 4.206 4.320 -0.004 0.000 0.197 505 K C 1.132 177.807 176.600 0.124 0.000 1.044 505 K CA 0.944 57.296 56.287 0.107 0.000 0.938 505 K CB -0.136 32.403 32.500 0.066 0.000 0.767 505 K HN 0.517 nan 8.250 nan 0.000 0.481 506 I N -6.486 114.169 120.570 0.142 0.000 4.263 506 I HA 0.268 4.435 4.170 -0.004 0.000 0.335 506 I C 0.751 177.045 176.117 0.295 0.000 1.389 506 I CA -0.400 61.036 61.300 0.226 0.000 1.156 506 I CB 0.846 38.901 38.000 0.092 0.000 1.510 506 I HN -0.207 nan 8.210 nan 0.000 0.566 507 A N 0.523 123.462 122.820 0.200 0.000 2.686 507 A HA 0.275 4.593 4.320 -0.004 0.000 0.221 507 A C 1.092 178.814 177.584 0.231 0.000 2.249 507 A CA 0.327 52.455 52.037 0.153 0.000 1.005 507 A CB -0.290 18.760 19.000 0.083 0.000 1.391 507 A HN 0.339 nan 8.150 nan 0.000 0.536 508 Q N -0.751 119.250 119.800 0.334 0.000 2.329 508 Q HA -0.288 4.049 4.340 -0.004 0.000 0.325 508 Q C 1.028 177.217 176.000 0.315 0.000 1.228 508 Q CA 1.322 57.316 55.803 0.318 0.000 0.979 508 Q CB -2.146 26.780 28.738 0.313 0.000 1.246 508 Q HN 1.876 nan 8.270 nan 0.000 0.470 509 G N -0.656 108.286 108.800 0.237 0.000 2.234 509 G HA2 -0.356 3.601 3.960 -0.004 0.000 0.260 509 G HA3 -0.356 3.601 3.960 -0.004 0.000 0.260 509 G C 0.068 175.005 174.900 0.060 0.000 0.987 509 G CA 0.401 45.601 45.100 0.167 0.000 0.625 509 G HN 0.651 nan 8.290 nan 0.000 0.532 510 H N 1.028 120.027 119.070 -0.119 0.000 3.004 510 H HA 0.343 4.897 4.556 -0.004 0.000 0.316 510 H C 0.773 175.648 175.328 -0.756 0.000 1.014 510 H CA 1.001 56.737 56.048 -0.521 0.000 1.454 510 H CB 1.048 30.224 29.762 -0.977 0.000 1.472 510 H HN 0.578 nan 8.280 nan 0.000 0.571 511 V N 6.345 125.910 119.914 -0.582 0.000 2.607 511 V HA 0.308 4.425 4.120 -0.004 0.000 0.289 511 V C -0.958 174.894 176.094 -0.402 0.000 1.053 511 V CA -0.443 61.582 62.300 -0.459 0.000 0.996 511 V CB 0.622 32.193 31.823 -0.420 0.000 0.995 511 V HN 0.701 nan 8.190 nan 0.000 0.476 512 W N 3.074 124.354 121.300 -0.034 0.000 2.915 512 W HA 0.612 5.270 4.660 -0.003 0.000 0.337 512 W C 0.289 176.784 176.519 -0.040 0.000 1.102 512 W CA -0.673 56.682 57.345 0.017 0.000 1.224 512 W CB 2.122 31.564 29.460 -0.031 0.000 1.416 512 W HN 0.881 nan 8.180 nan 0.000 0.503 513 T N -1.299 113.443 114.554 0.313 0.000 2.860 513 T HA 0.248 4.596 4.350 -0.004 0.000 0.299 513 T C 1.338 176.125 174.700 0.145 0.000 1.045 513 T CA 0.129 62.343 62.100 0.189 0.000 1.071 513 T CB 1.249 70.252 68.868 0.226 0.000 0.985 513 T HN 0.694 nan 8.240 nan 0.000 0.537 514 G N 0.569 109.429 108.800 0.101 0.000 2.597 514 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.222 514 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.222 514 G C 1.396 176.326 174.900 0.051 0.000 1.135 514 G CA 1.492 46.636 45.100 0.073 0.000 0.759 514 G HN 0.842 nan 8.290 nan 0.000 0.595 515 Q N 0.307 120.149 119.800 0.070 0.000 2.020 515 Q HA -0.086 4.251 4.340 -0.004 0.000 0.202 515 Q C 2.095 178.089 176.000 -0.010 0.000 0.982 515 Q CA 2.042 57.870 55.803 0.042 0.000 0.838 515 Q CB -0.331 28.451 28.738 0.072 0.000 0.899 515 Q HN 0.405 nan 8.270 nan 0.000 0.423 516 D N -0.367 120.036 120.400 0.006 0.000 2.219 516 D HA -0.070 4.567 4.640 -0.004 0.000 0.205 516 D C 1.516 177.611 176.300 -0.342 0.000 0.970 516 D CA 1.214 55.129 54.000 -0.143 0.000 0.851 516 D CB -0.276 40.529 40.800 0.008 0.000 0.943 516 D HN 0.424 nan 8.370 nan 0.000 0.488 517 A N 0.939 123.651 122.820 -0.179 0.000 1.854 517 A HA -0.171 4.147 4.320 -0.004 0.000 0.214 517 A C 2.054 179.536 177.584 -0.169 0.000 1.192 517 A CA 1.912 53.827 52.037 -0.203 0.000 0.611 517 A CB -0.489 18.481 19.000 -0.050 0.000 0.832 517 A HN 0.137 nan 8.150 nan 0.000 0.442 518 K N 0.633 120.974 120.400 -0.099 0.000 2.089 518 K HA -0.143 4.175 4.320 -0.004 0.000 0.210 518 K C 1.831 178.362 176.600 -0.115 0.000 1.048 518 K CA 2.232 58.468 56.287 -0.086 0.000 0.926 518 K CB -0.671 31.800 32.500 -0.047 0.000 0.714 518 K HN 0.341 nan 8.250 nan 0.000 0.448 519 A N 0.908 123.639 122.820 -0.149 0.000 1.969 519 A HA -0.137 4.180 4.320 -0.004 0.000 0.218 519 A C 1.553 179.020 177.584 -0.196 0.000 1.169 519 A CA 1.571 53.514 52.037 -0.157 0.000 0.635 519 A CB -0.772 18.129 19.000 -0.165 0.000 0.810 519 A HN 0.776 nan 8.150 nan 0.000 0.445 520 N N -2.510 116.022 118.700 -0.280 0.000 2.214 520 N HA 0.341 5.078 4.740 -0.004 0.000 0.214 520 N C 0.874 176.273 175.510 -0.185 0.000 1.132 520 N CA 0.653 53.537 53.050 -0.277 0.000 0.856 520 N CB 0.542 38.761 38.487 -0.446 0.000 1.020 520 N HN 0.485 nan 8.380 nan 0.000 0.509 521 G N 1.153 109.870 108.800 -0.138 0.000 2.194 521 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.236 521 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.236 521 G C 0.670 175.549 174.900 -0.035 0.000 0.987 521 G CA 0.114 45.169 45.100 -0.074 0.000 0.635 521 G HN 0.258 nan 8.290 nan 0.000 0.520 522 L N -0.184 121.006 121.223 -0.056 0.000 2.291 522 L HA 0.249 4.587 4.340 -0.004 0.000 0.214 522 L C 0.978 177.912 176.870 0.107 0.000 1.120 522 L CA 0.845 55.708 54.840 0.039 0.000 0.799 522 L CB -0.071 41.915 42.059 -0.122 0.000 0.925 522 L HN 0.214 nan 8.230 nan 0.000 0.446 523 V N -1.029 118.884 119.914 -0.002 0.000 2.962 523 V HA 0.177 4.295 4.120 -0.004 0.000 0.313 523 V C -0.015 176.004 176.094 -0.127 0.000 1.099 523 V CA -0.646 61.636 62.300 -0.030 0.000 0.971 523 V CB 2.605 34.424 31.823 -0.006 0.000 1.028 523 V HN -0.007 nan 8.190 nan 0.000 0.430 524 D N 1.130 121.370 120.400 -0.268 0.000 2.262 524 D HA 0.110 4.747 4.640 -0.004 0.000 0.212 524 D C 0.618 176.767 176.300 -0.251 0.000 0.964 524 D CA 1.100 54.855 54.000 -0.407 0.000 0.875 524 D CB 0.986 41.161 40.800 -1.042 0.000 0.996 524 D HN 0.642 nan 8.370 nan 0.000 0.497 525 S N -0.443 115.144 115.700 -0.188 0.000 2.565 525 S HA 0.497 4.964 4.470 -0.004 0.000 0.269 525 S C -1.192 173.422 174.600 0.022 0.000 1.153 525 S CA -0.967 57.226 58.200 -0.012 0.000 0.835 525 S CB 1.309 64.591 63.200 0.138 0.000 1.122 525 S HN -0.001 nan 8.310 nan 0.000 0.462 526 L N 2.121 123.373 121.223 0.048 0.000 2.276 526 L HA 0.797 5.135 4.340 -0.004 0.000 0.286 526 L C 0.906 177.824 176.870 0.080 0.000 1.061 526 L CA 0.033 54.909 54.840 0.060 0.000 0.807 526 L CB 0.787 42.880 42.059 0.057 0.000 1.177 526 L HN 1.174 nan 8.230 nan 0.000 0.429 527 G N 2.451 111.302 108.800 0.085 0.000 2.450 527 G HA2 0.394 4.351 3.960 -0.004 0.000 0.273 527 G HA3 0.394 4.351 3.960 -0.004 0.000 0.273 527 G C -2.122 172.831 174.900 0.088 0.000 1.221 527 G CA -0.265 44.891 45.100 0.094 0.000 0.900 527 G HN 0.616 nan 8.290 nan 0.000 0.483 528 D N -2.059 118.391 120.400 0.083 0.000 2.758 528 D HA 0.543 5.180 4.640 -0.004 0.000 0.279 528 D C 0.883 177.208 176.300 0.043 0.000 1.111 528 D CA -0.834 53.184 54.000 0.031 0.000 1.109 528 D CB 0.667 41.462 40.800 -0.007 0.000 1.428 528 D HN 0.300 nan 8.370 nan 0.000 0.586 529 F N 0.612 120.424 119.950 -0.229 0.000 2.225 529 F HA -0.181 4.344 4.527 -0.004 0.000 0.302 529 F C 1.364 177.185 175.800 0.035 0.000 1.068 529 F CA 1.747 59.691 58.000 -0.095 0.000 1.327 529 F CB -0.230 38.731 39.000 -0.064 0.000 1.043 529 F HN 0.221 nan 8.300 nan 0.000 0.506 530 D N 0.271 120.721 120.400 0.084 0.000 2.117 530 D HA -0.171 4.466 4.640 -0.004 0.000 0.198 530 D C 1.901 178.181 176.300 -0.033 0.000 0.982 530 D CA 1.616 55.662 54.000 0.076 0.000 0.828 530 D CB -0.402 40.538 40.800 0.234 0.000 0.967 530 D HN 0.411 nan 8.370 nan 0.000 0.464 531 D N 0.414 120.819 120.400 0.007 0.000 2.183 531 D HA -0.057 4.581 4.640 -0.004 0.000 0.203 531 D C 1.906 178.190 176.300 -0.027 0.000 0.969 531 D CA 0.757 54.763 54.000 0.009 0.000 0.842 531 D CB 0.103 40.940 40.800 0.063 0.000 0.957 531 D HN 0.123 nan 8.370 nan 0.000 0.484 532 A N 1.060 123.844 122.820 -0.060 0.000 1.897 532 A HA -0.065 4.253 4.320 -0.004 0.000 0.215 532 A C 2.560 180.046 177.584 -0.163 0.000 1.181 532 A CA 0.675 52.676 52.037 -0.059 0.000 0.620 532 A CB -0.700 18.283 19.000 -0.029 0.000 0.821 532 A HN 0.087 nan 8.150 nan 0.000 0.443 533 V N 0.173 119.887 119.914 -0.333 0.000 2.282 533 V HA -0.308 3.810 4.120 -0.004 0.000 0.249 533 V C 3.049 179.058 176.094 -0.143 0.000 1.057 533 V CA 2.132 64.267 62.300 -0.276 0.000 1.032 533 V CB -1.274 30.348 31.823 -0.335 0.000 0.645 533 V HN 0.609 nan 8.190 nan 0.000 0.447 534 A N 0.120 122.870 122.820 -0.118 0.000 1.898 534 A HA -0.236 4.081 4.320 -0.004 0.000 0.216 534 A C 2.220 179.744 177.584 -0.101 0.000 1.181 534 A CA 2.149 54.136 52.037 -0.084 0.000 0.620 534 A CB -0.478 18.489 19.000 -0.055 0.000 0.819 534 A HN 0.488 nan 8.150 nan 0.000 0.442 535 K N 0.420 120.748 120.400 -0.119 0.000 2.148 535 K HA 0.070 4.387 4.320 -0.004 0.000 0.204 535 K C 1.834 178.349 176.600 -0.141 0.000 1.050 535 K CA 1.593 57.774 56.287 -0.177 0.000 0.942 535 K CB -0.521 31.829 32.500 -0.250 0.000 0.724 535 K HN 0.309 nan 8.250 nan 0.000 0.446 536 A N 0.704 123.462 122.820 -0.104 0.000 1.840 536 A HA 0.076 4.393 4.320 -0.004 0.000 0.214 536 A C 2.425 179.961 177.584 -0.080 0.000 1.198 536 A CA 1.745 53.731 52.037 -0.083 0.000 0.608 536 A CB -1.261 17.691 19.000 -0.080 0.000 0.839 536 A HN 0.393 nan 8.150 nan 0.000 0.443 537 A N -0.292 122.480 122.820 -0.080 0.000 1.986 537 A HA -0.231 4.086 4.320 -0.004 0.000 0.220 537 A C 2.041 179.585 177.584 -0.067 0.000 1.171 537 A CA 1.949 53.944 52.037 -0.070 0.000 0.640 537 A CB -0.516 18.444 19.000 -0.068 0.000 0.811 537 A HN 0.715 nan 8.150 nan 0.000 0.451 538 E N -0.176 119.976 120.200 -0.080 0.000 2.216 538 E HA -0.044 4.303 4.350 -0.004 0.000 0.192 538 E C 1.682 178.234 176.600 -0.080 0.000 0.988 538 E CA 0.453 56.805 56.400 -0.080 0.000 0.834 538 E CB -0.153 29.488 29.700 -0.098 0.000 0.772 538 E HN 0.639 nan 8.360 nan 0.000 0.479 539 L N 0.403 121.574 121.223 -0.087 0.000 2.465 539 L HA -0.021 4.317 4.340 -0.004 0.000 0.224 539 L C 1.867 178.706 176.870 -0.051 0.000 1.145 539 L CA 0.632 55.429 54.840 -0.072 0.000 0.834 539 L CB -0.169 41.847 42.059 -0.071 0.000 0.944 539 L HN 0.187 nan 8.230 nan 0.000 0.451 540 A N -0.240 122.550 122.820 -0.050 0.000 2.713 540 A HA 0.450 4.768 4.320 -0.004 0.000 0.212 540 A C 0.257 177.820 177.584 -0.036 0.000 2.263 540 A CA 0.032 52.045 52.037 -0.039 0.000 1.645 540 A CB 0.520 19.497 19.000 -0.039 0.000 1.159 540 A HN 0.108 nan 8.150 nan 0.000 0.394 541 K N -2.232 118.148 120.400 -0.034 0.000 2.507 541 K HA 0.536 4.854 4.320 -0.004 0.000 0.284 541 K C -0.255 176.330 176.600 -0.025 0.000 1.038 541 K CA -0.632 55.640 56.287 -0.026 0.000 0.903 541 K CB 1.662 34.151 32.500 -0.017 0.000 1.531 541 K HN -0.001 nan 8.250 nan 0.000 0.430 542 V N 0.335 120.240 119.914 -0.016 0.000 3.590 542 V HA 0.084 4.202 4.120 -0.004 0.000 0.265 542 V C -0.083 176.007 176.094 -0.007 0.000 1.239 542 V CA 0.731 63.022 62.300 -0.015 0.000 1.117 542 V CB -0.071 31.745 31.823 -0.012 0.000 0.818 542 V HN 0.491 nan 8.190 nan 0.000 0.451 543 K N 1.735 122.139 120.400 0.005 0.000 2.345 543 K HA 0.483 4.801 4.320 -0.004 0.000 0.255 543 K C -0.690 175.932 176.600 0.037 0.000 0.934 543 K CA -0.526 55.774 56.287 0.022 0.000 0.801 543 K CB 1.249 33.770 32.500 0.035 0.000 1.137 543 K HN 0.235 nan 8.250 nan 0.000 0.424 544 Q N 4.929 124.749 119.800 0.033 0.000 2.456 544 Q HA 0.435 4.773 4.340 -0.004 0.000 0.284 544 Q C -1.493 174.552 176.000 0.075 0.000 1.061 544 Q CA -0.877 54.929 55.803 0.005 0.000 0.799 544 Q CB 1.708 30.386 28.738 -0.101 0.000 1.445 544 Q HN 0.729 nan 8.270 nan 0.000 0.411 545 W N 0.620 121.853 121.300 -0.112 0.000 3.029 545 W HA 0.578 5.236 4.660 -0.004 0.000 0.339 545 W C -1.570 174.889 176.519 -0.101 0.000 1.198 545 W CA -0.904 56.354 57.345 -0.145 0.000 1.148 545 W CB 0.285 29.709 29.460 -0.060 0.000 1.451 545 W HN 0.787 nan 8.180 nan 0.000 0.564 546 H N 1.615 120.752 119.070 0.113 0.000 2.502 546 H HA 0.425 4.978 4.556 -0.004 0.000 0.327 546 H C -0.284 174.974 175.328 -0.116 0.000 1.099 546 H CA -0.733 55.272 56.048 -0.073 0.000 1.323 546 H CB 2.254 32.059 29.762 0.070 0.000 1.450 546 H HN -0.004 nan 8.280 nan 0.000 0.502 547 L N 3.292 124.403 121.223 -0.187 0.000 2.305 547 L HA 0.341 4.678 4.340 -0.004 0.000 0.284 547 L C -0.550 176.202 176.870 -0.197 0.000 1.013 547 L CA -0.498 54.207 54.840 -0.225 0.000 0.819 547 L CB 1.348 43.146 42.059 -0.435 0.000 1.227 547 L HN 0.764 nan 8.230 nan 0.000 0.417 548 E N 2.912 123.001 120.200 -0.185 0.000 2.227 548 E HA 0.532 4.879 4.350 -0.004 0.000 0.268 548 E C -1.435 174.966 176.600 -0.332 0.000 0.990 548 E CA -0.151 56.182 56.400 -0.110 0.000 0.856 548 E CB 1.847 31.589 29.700 0.070 0.000 1.159 548 E HN 0.336 nan 8.360 nan 0.000 0.401 549 Y N 0.000 120.342 120.300 0.070 0.000 2.660 549 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 549 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 549 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 549 Y HN 0.000 nan 8.280 nan 0.000 0.758