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 3e7g_1_B DATA FIRST_RESID 83 DATA SEQUENCE RHVRIKNWGS GMTFQDTLHH KAKGILTCRS KSCLGSIMTP KSLTRGPRDK DATA SEQUENCE PTPPDELLPQ AIEFVNQYYG SFKEAKIEEH LARVEAVTKE IETTGTYQLT DATA SEQUENCE GDELIFATKQ AWRNAPRCIG RIQWSNLQVF DARSCSTARE MFEHICRHVR DATA SEQUENCE YSTNNGNIRS AITVFPQRSD GKHDFRVWNA QLIRYAGYQM PDGSIRGDPA DATA SEQUENCE NVEFTQLCID LGWKPKYGRF DVVPLVLQAN GRDPELFEIP PDLVLEVAME DATA SEQUENCE HPKYEWFREL ELKWYALPAV ANMLLEVGGL EFPGCPFNGW YMGTEIGVRD DATA SEQUENCE FCDVQRYNIL EEVGRRMGLE THKLASLWKD QAVVEINIAV LHSFQKQNVT DATA SEQUENCE IMDHHSAAES FMKYMQNEYR SRGGCPADWI WLVPPMSGSI TPVFHQEMLN DATA SEQUENCE YVLSPFYYYQ VEAWKTHVWQ D 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 83 R HA 0.000 nan 4.340 nan 0.000 0.208 83 R C 0.000 176.452 176.300 0.253 0.000 0.893 83 R CA 0.000 56.111 56.100 0.017 0.000 0.921 83 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 84 H N -2.804 116.405 119.070 0.231 0.000 2.966 84 H HA 0.827 5.383 4.556 0.000 0.000 0.330 84 H C -1.062 174.347 175.328 0.135 0.000 1.292 84 H CA -0.851 55.347 56.048 0.250 0.000 1.127 84 H CB 1.278 31.148 29.762 0.180 0.000 1.863 84 H HN 0.126 nan 8.280 nan 0.000 0.543 85 V N 1.076 121.191 119.914 0.336 0.000 2.459 85 V HA 0.436 4.556 4.120 0.000 0.000 0.295 85 V C 0.319 176.498 176.094 0.142 0.000 1.029 85 V CA -0.892 61.492 62.300 0.141 0.000 0.874 85 V CB 1.230 32.980 31.823 -0.123 0.000 0.985 85 V HN 0.799 nan 8.190 nan 0.000 0.438 86 R N 4.326 124.901 120.500 0.126 0.000 2.308 86 R HA 0.503 4.844 4.340 0.000 0.000 0.305 86 R C -1.171 175.108 176.300 -0.036 0.000 1.053 86 R CA -0.452 55.656 56.100 0.013 0.000 0.957 86 R CB 0.632 30.956 30.300 0.040 0.000 1.022 86 R HN 0.529 nan 8.270 nan 0.000 0.461 87 I N 4.333 124.845 120.570 -0.096 0.000 2.406 87 I HA 0.328 4.498 4.170 0.000 0.000 0.290 87 I C -0.296 175.673 176.117 -0.246 0.000 0.999 87 I CA -0.543 60.694 61.300 -0.105 0.000 1.124 87 I CB 1.639 39.614 38.000 -0.041 0.000 1.289 87 I HN 0.664 nan 8.210 nan 0.000 0.441 88 K N 4.631 124.865 120.400 -0.277 0.000 2.259 88 K HA 0.430 4.750 4.320 0.000 0.000 0.249 88 K C -0.777 175.546 176.600 -0.463 0.000 0.942 88 K CA -0.661 55.327 56.287 -0.497 0.000 0.816 88 K CB 1.917 33.955 32.500 -0.770 0.000 1.155 88 K HN 0.563 nan 8.250 nan 0.000 0.428 89 N N 2.784 121.207 118.700 -0.462 0.000 2.511 89 N HA 0.205 4.945 4.740 0.000 0.000 0.249 89 N C -0.416 174.967 175.510 -0.211 0.000 0.971 89 N CA -0.651 52.277 53.050 -0.204 0.000 0.938 89 N CB 0.525 38.922 38.487 -0.150 0.000 1.131 89 N HN 0.555 nan 8.380 nan 0.000 0.505 90 W N 1.997 123.355 121.300 0.096 0.000 2.825 90 W HA 0.204 4.864 4.660 0.000 0.000 0.243 90 W C 1.941 178.500 176.519 0.067 0.000 1.293 90 W CA -0.107 57.295 57.345 0.096 0.000 1.403 90 W CB 0.314 29.869 29.460 0.159 0.000 1.134 90 W HN 0.650 nan 8.180 nan 0.000 0.666 91 G N -0.697 108.232 108.800 0.215 0.000 2.603 91 G HA2 -0.092 3.868 3.960 0.000 0.000 0.214 91 G HA3 -0.092 3.868 3.960 0.000 0.000 0.214 91 G C 1.375 176.277 174.900 0.004 0.000 1.140 91 G CA 1.058 46.177 45.100 0.031 0.000 0.800 91 G HN 0.261 nan 8.290 nan 0.000 0.533 92 S N -2.261 113.433 115.700 -0.010 0.000 2.687 92 S HA 0.406 4.876 4.470 0.000 0.000 0.247 92 S C 1.744 176.292 174.600 -0.086 0.000 1.050 92 S CA 0.966 59.139 58.200 -0.044 0.000 1.063 92 S CB 0.578 63.748 63.200 -0.049 0.000 1.039 92 S HN 1.421 nan 8.310 nan 0.000 0.580 93 G N 1.826 110.550 108.800 -0.128 0.000 2.234 93 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 93 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 93 G C 0.086 174.826 174.900 -0.266 0.000 0.987 93 G CA 0.376 45.361 45.100 -0.190 0.000 0.625 93 G HN 0.632 nan 8.290 nan 0.000 0.532 94 M N 1.724 121.156 119.600 -0.280 0.000 2.252 94 M HA 0.428 4.908 4.480 0.000 0.000 0.329 94 M C 0.306 176.274 176.300 -0.553 0.000 1.101 94 M CA 1.083 56.153 55.300 -0.383 0.000 1.117 94 M CB 0.415 32.769 32.600 -0.410 0.000 1.563 94 M HN 0.195 nan 8.290 nan 0.000 0.445 95 T N 4.355 118.573 114.554 -0.561 0.000 2.924 95 T HA 0.710 5.060 4.350 0.000 0.000 0.291 95 T C -1.325 173.001 174.700 -0.624 0.000 1.045 95 T CA -0.420 61.348 62.100 -0.553 0.000 1.015 95 T CB 1.008 69.685 68.868 -0.318 0.000 1.103 95 T HN 0.546 nan 8.240 nan 0.000 0.496 96 F N 0.580 120.319 119.950 -0.352 0.000 2.599 96 F HA 0.465 4.992 4.527 0.000 0.000 0.311 96 F C 0.005 175.565 175.800 -0.400 0.000 1.076 96 F CA -1.285 56.423 58.000 -0.486 0.000 0.937 96 F CB 2.279 40.624 39.000 -1.091 0.000 1.282 96 F HN 0.241 nan 8.300 nan 0.000 0.460 97 Q N 1.809 121.554 119.800 -0.092 0.000 2.333 97 Q HA 0.204 4.544 4.340 0.000 0.000 0.265 97 Q C -1.519 174.512 176.000 0.052 0.000 0.989 97 Q CA -0.719 54.922 55.803 -0.271 0.000 0.842 97 Q CB 2.502 30.916 28.738 -0.540 0.000 1.262 97 Q HN 0.419 nan 8.270 nan 0.000 0.451 98 D N 2.083 122.567 120.400 0.140 0.000 2.373 98 D HA 0.114 4.754 4.640 0.000 0.000 0.227 98 D C 0.334 176.831 176.300 0.328 0.000 1.091 98 D CA -0.097 54.098 54.000 0.325 0.000 0.840 98 D CB 1.354 42.359 40.800 0.342 0.000 1.060 98 D HN 0.683 nan 8.370 nan 0.000 0.502 99 T N 1.084 115.774 114.554 0.227 0.000 3.000 99 T HA -0.055 4.295 4.350 0.000 0.000 0.248 99 T C 1.930 176.592 174.700 -0.063 0.000 1.034 99 T CA -0.218 61.967 62.100 0.141 0.000 1.060 99 T CB 0.032 68.991 68.868 0.152 0.000 0.983 99 T HN 0.256 nan 8.240 nan 0.000 0.482 100 L N 3.253 124.456 121.223 -0.034 0.000 2.263 100 L HA -0.144 4.196 4.340 0.000 0.000 0.216 100 L C 2.515 179.198 176.870 -0.311 0.000 1.111 100 L CA 1.800 56.578 54.840 -0.102 0.000 0.773 100 L CB -0.932 41.109 42.059 -0.029 0.000 0.906 100 L HN 0.591 nan 8.230 nan 0.000 0.439 101 H N -2.643 116.028 119.070 -0.665 0.000 2.518 101 H HA -0.165 4.391 4.556 0.000 0.000 0.289 101 H C 1.666 176.627 175.328 -0.611 0.000 1.051 101 H CA 1.789 57.144 56.048 -1.154 0.000 1.280 101 H CB -0.944 28.137 29.762 -1.136 0.000 1.380 101 H HN 0.572 nan 8.280 nan 0.000 0.566 102 H N 1.093 119.711 119.070 -0.755 0.000 2.491 102 H HA 0.038 4.594 4.556 0.000 0.000 0.290 102 H C 1.759 176.941 175.328 -0.244 0.000 1.050 102 H CA 0.989 56.748 56.048 -0.481 0.000 1.309 102 H CB 0.350 29.862 29.762 -0.416 0.000 1.392 102 H HN 0.363 nan 8.280 nan 0.000 0.554 103 K N 0.607 120.943 120.400 -0.107 0.000 2.459 103 K HA 0.169 4.489 4.320 0.000 0.000 0.193 103 K C 0.823 177.404 176.600 -0.031 0.000 1.030 103 K CA 0.103 56.364 56.287 -0.042 0.000 1.026 103 K CB 0.522 33.010 32.500 -0.020 0.000 0.809 103 K HN 0.145 nan 8.250 nan 0.000 0.504 104 A N 2.174 124.950 122.820 -0.072 0.000 2.507 104 A HA 0.025 4.345 4.320 0.000 0.000 0.235 104 A C -0.117 177.464 177.584 -0.005 0.000 1.070 104 A CA 0.147 52.178 52.037 -0.009 0.000 0.768 104 A CB 0.189 19.179 19.000 -0.017 0.000 1.011 104 A HN 0.145 nan 8.150 nan 0.000 0.502 105 K N 0.588 120.985 120.400 -0.005 0.000 2.185 105 K HA 0.354 4.674 4.320 0.000 0.000 0.271 105 K C 0.748 177.348 176.600 -0.001 0.000 1.013 105 K CA 0.401 56.684 56.287 -0.007 0.000 0.943 105 K CB 0.947 33.436 32.500 -0.019 0.000 0.998 105 K HN 0.736 nan 8.250 nan 0.000 0.468 106 G N 2.854 111.658 108.800 0.006 0.000 3.636 106 G HA2 0.206 4.166 3.960 0.000 0.000 0.260 106 G HA3 0.206 4.166 3.960 0.000 0.000 0.260 106 G C 0.666 175.573 174.900 0.012 0.000 1.014 106 G CA -0.254 44.854 45.100 0.013 0.000 1.797 106 G HN 0.688 nan 8.290 nan 0.000 0.637 107 I N -2.103 118.473 120.570 0.009 0.000 4.181 107 I HA 0.391 4.561 4.170 0.000 0.000 0.331 107 I C 0.489 176.621 176.117 0.025 0.000 1.312 107 I CA -0.415 60.895 61.300 0.015 0.000 1.146 107 I CB 0.084 38.095 38.000 0.018 0.000 1.074 107 I HN -0.040 nan 8.210 nan 0.000 0.402 108 L N 2.762 124.000 121.223 0.026 0.000 2.485 108 L HA 0.084 4.424 4.340 0.000 0.000 0.275 108 L C 1.504 178.397 176.870 0.038 0.000 1.207 108 L CA 0.143 55.005 54.840 0.037 0.000 0.855 108 L CB 0.833 42.919 42.059 0.045 0.000 1.114 108 L HN 0.312 nan 8.230 nan 0.000 0.485 109 T N -2.316 112.264 114.554 0.042 0.000 3.272 109 T HA 0.105 4.456 4.350 0.000 0.000 0.250 109 T C 0.439 175.161 174.700 0.036 0.000 1.082 109 T CA -0.493 61.629 62.100 0.038 0.000 0.968 109 T CB -0.581 68.311 68.868 0.040 0.000 1.015 109 T HN 0.449 nan 8.240 nan 0.000 0.563 110 C N 3.281 122.604 119.300 0.038 0.000 2.452 110 C HA 0.709 5.170 4.460 0.000 0.000 0.379 110 C C 1.052 176.060 174.990 0.030 0.000 1.275 110 C CA -1.144 57.895 59.018 0.035 0.000 2.056 110 C CB -0.175 27.588 27.740 0.039 0.000 2.506 110 C HN 0.751 nan 8.230 nan 0.000 0.560 111 R N 1.324 121.839 120.500 0.026 0.000 3.018 111 R HA 0.595 4.935 4.340 0.000 0.000 0.243 111 R C 0.823 177.135 176.300 0.019 0.000 1.315 111 R CA -0.189 55.925 56.100 0.022 0.000 1.039 111 R CB 0.540 30.852 30.300 0.020 0.000 1.315 111 R HN 0.554 nan 8.270 nan 0.000 0.492 112 S N -0.536 115.174 115.700 0.017 0.000 2.453 112 S HA -0.029 4.441 4.470 0.000 0.000 0.231 112 S C 1.098 175.705 174.600 0.012 0.000 1.005 112 S CA 0.316 58.525 58.200 0.015 0.000 0.949 112 S CB -0.109 63.099 63.200 0.014 0.000 0.774 112 S HN 0.523 nan 8.310 nan 0.000 0.510 113 K N 1.463 121.871 120.400 0.013 0.000 2.167 113 K HA 0.126 4.446 4.320 0.000 0.000 0.203 113 K C 0.749 177.355 176.600 0.011 0.000 1.052 113 K CA 0.930 57.224 56.287 0.011 0.000 0.956 113 K CB -0.016 32.491 32.500 0.012 0.000 0.735 113 K HN 0.629 nan 8.250 nan 0.000 0.451 114 S N -0.979 114.729 115.700 0.014 0.000 2.547 114 S HA 0.234 4.704 4.470 0.000 0.000 0.270 114 S C -1.084 173.527 174.600 0.018 0.000 1.150 114 S CA -1.215 56.993 58.200 0.014 0.000 0.850 114 S CB 1.587 64.796 63.200 0.016 0.000 1.118 114 S HN 0.194 nan 8.310 nan 0.000 0.461 115 C N 3.068 122.378 119.300 0.017 0.000 2.281 115 C HA 0.734 5.194 4.460 0.000 0.000 0.325 115 C C 0.444 175.452 174.990 0.030 0.000 1.282 115 C CA -0.646 58.385 59.018 0.022 0.000 1.640 115 C CB -1.007 26.741 27.740 0.013 0.000 2.288 115 C HN 0.854 nan 8.230 nan 0.000 0.507 116 L N 5.641 126.887 121.223 0.040 0.000 2.667 116 L HA 0.320 4.660 4.340 0.000 0.000 0.232 116 L C 2.327 179.237 176.870 0.067 0.000 1.138 116 L CA 0.986 55.856 54.840 0.050 0.000 0.921 116 L CB -0.479 41.609 42.059 0.050 0.000 1.180 116 L HN 1.001 nan 8.230 nan 0.000 0.487 117 G N -0.046 108.794 108.800 0.066 0.000 2.550 117 G HA2 -0.353 3.607 3.960 0.000 0.000 0.222 117 G HA3 -0.353 3.607 3.960 0.000 0.000 0.222 117 G C 1.603 176.577 174.900 0.123 0.000 1.113 117 G CA 1.318 46.470 45.100 0.088 0.000 0.748 117 G HN 0.527 nan 8.290 nan 0.000 0.585 118 S N -0.175 115.592 115.700 0.113 0.000 2.593 118 S HA 0.289 4.759 4.470 0.000 0.000 0.217 118 S C 0.852 175.542 174.600 0.151 0.000 0.966 118 S CA -0.569 57.717 58.200 0.142 0.000 0.914 118 S CB -0.051 63.212 63.200 0.106 0.000 0.776 118 S HN 0.079 nan 8.310 nan 0.000 0.523 119 I N 2.756 123.405 120.570 0.131 0.000 2.598 119 I HA 0.093 4.263 4.170 0.000 0.000 0.284 119 I C 1.752 177.972 176.117 0.171 0.000 1.140 119 I CA 0.002 61.375 61.300 0.122 0.000 1.420 119 I CB -0.095 37.961 38.000 0.093 0.000 1.387 119 I HN 0.311 nan 8.210 nan 0.000 0.553 120 M N 4.396 124.099 119.600 0.172 0.000 2.065 120 M HA -0.124 4.356 4.480 0.000 0.000 0.259 120 M C 0.668 177.056 176.300 0.148 0.000 1.071 120 M CA 1.782 57.225 55.300 0.238 0.000 1.109 120 M CB -0.381 32.323 32.600 0.173 0.000 1.313 120 M HN 0.534 nan 8.290 nan 0.000 0.408 121 T N 2.570 117.141 114.554 0.029 0.000 3.378 121 T HA 0.326 4.676 4.350 0.000 0.000 0.359 121 T C -2.269 172.447 174.700 0.028 0.000 1.815 121 T CA -1.114 60.929 62.100 -0.095 0.000 1.509 121 T CB 0.482 69.206 68.868 -0.241 0.000 1.049 121 T HN 0.234 nan 8.240 nan 0.000 0.705 122 P HA 0.244 nan 4.420 nan 0.000 0.271 122 P C 0.646 178.024 177.300 0.131 0.000 1.216 122 P CA -0.394 62.772 63.100 0.110 0.000 0.776 122 P CB 1.488 33.259 31.700 0.117 0.000 0.881 123 K N 0.994 121.448 120.400 0.092 0.000 2.280 123 K HA -0.074 4.246 4.320 0.000 0.000 0.202 123 K C 1.942 178.608 176.600 0.109 0.000 1.047 123 K CA 1.615 57.955 56.287 0.088 0.000 0.942 123 K CB -0.164 32.366 32.500 0.049 0.000 0.739 123 K HN 0.564 nan 8.250 nan 0.000 0.457 124 S N 0.585 116.349 115.700 0.108 0.000 2.447 124 S HA -0.056 4.414 4.470 0.000 0.000 0.233 124 S C 1.666 176.372 174.600 0.177 0.000 1.006 124 S CA 0.713 58.976 58.200 0.105 0.000 0.957 124 S CB -0.155 63.090 63.200 0.075 0.000 0.773 124 S HN 0.229 nan 8.310 nan 0.000 0.507 125 L N 0.945 122.312 121.223 0.239 0.000 2.640 125 L HA 0.245 4.585 4.340 0.000 0.000 0.230 125 L C 0.230 177.405 176.870 0.510 0.000 1.123 125 L CA 0.028 55.075 54.840 0.345 0.000 0.900 125 L CB 0.031 42.260 42.059 0.284 0.000 1.146 125 L HN 0.209 nan 8.230 nan 0.000 0.484 126 T N -0.057 114.718 114.554 0.369 0.000 2.928 126 T HA 0.427 4.777 4.350 0.000 0.000 0.284 126 T C -0.258 174.507 174.700 0.108 0.000 1.008 126 T CA -0.349 61.925 62.100 0.289 0.000 1.057 126 T CB 2.001 70.977 68.868 0.180 0.000 1.018 126 T HN -0.070 nan 8.240 nan 0.000 0.493 127 R N 1.255 121.778 120.500 0.039 0.000 2.472 127 R HA 0.523 4.863 4.340 0.000 0.000 0.294 127 R C 0.285 176.555 176.300 -0.050 0.000 1.243 127 R CA -0.341 55.688 56.100 -0.119 0.000 1.023 127 R CB 0.324 30.454 30.300 -0.284 0.000 1.157 127 R HN 0.834 nan 8.270 nan 0.000 0.530 128 G N 3.231 112.000 108.800 -0.051 0.000 2.611 128 G HA2 0.312 4.272 3.960 0.000 0.000 0.273 128 G HA3 0.312 4.272 3.960 0.000 0.000 0.273 128 G C -1.941 172.928 174.900 -0.053 0.000 1.305 128 G CA -0.825 44.245 45.100 -0.049 0.000 1.010 128 G HN 0.553 nan 8.290 nan 0.000 0.509 129 P HA 0.344 nan 4.420 nan 0.000 0.274 129 P C -0.736 176.538 177.300 -0.044 0.000 1.256 129 P CA -0.269 62.802 63.100 -0.048 0.000 0.795 129 P CB 1.141 32.807 31.700 -0.055 0.000 1.038 130 R N -0.120 120.356 120.500 -0.039 0.000 2.771 130 R HA 0.295 4.636 4.340 0.000 0.000 0.274 130 R C -0.206 176.073 176.300 -0.036 0.000 0.987 130 R CA -0.541 55.538 56.100 -0.035 0.000 0.908 130 R CB 1.310 31.591 30.300 -0.032 0.000 1.213 130 R HN 0.427 nan 8.270 nan 0.000 0.468 131 D N -0.113 120.268 120.400 -0.032 0.000 2.469 131 D HA 0.147 4.787 4.640 0.000 0.000 0.213 131 D C -0.313 175.973 176.300 -0.023 0.000 1.135 131 D CA -0.022 53.957 54.000 -0.035 0.000 0.834 131 D CB 0.619 41.399 40.800 -0.034 0.000 1.009 131 D HN 0.177 nan 8.370 nan 0.000 0.507 132 K N 0.010 120.401 120.400 -0.016 0.000 2.512 132 K HA 0.532 4.852 4.320 0.000 0.000 0.263 132 K C -2.899 173.700 176.600 -0.002 0.000 0.966 132 K CA -1.957 54.328 56.287 -0.005 0.000 0.851 132 K CB 2.452 34.950 32.500 -0.004 0.000 1.395 132 K HN -0.197 nan 8.250 nan 0.000 0.440 133 P HA 0.068 nan 4.420 nan 0.000 0.272 133 P C -0.788 176.515 177.300 0.004 0.000 1.240 133 P CA -0.306 62.799 63.100 0.008 0.000 0.791 133 P CB 0.446 32.157 31.700 0.019 0.000 0.978 134 T N 3.251 117.807 114.554 0.004 0.000 2.752 134 T HA 0.206 4.557 4.350 0.000 0.000 0.295 134 T C -2.165 172.545 174.700 0.017 0.000 0.923 134 T CA -0.811 61.293 62.100 0.007 0.000 1.112 134 T CB -0.492 68.382 68.868 0.010 0.000 0.884 134 T HN 0.267 nan 8.240 nan 0.000 0.525 135 P HA 0.047 nan 4.420 nan 0.000 0.260 135 P C -1.892 175.419 177.300 0.019 0.000 1.172 135 P CA -1.011 62.097 63.100 0.014 0.000 0.760 135 P CB 0.213 31.919 31.700 0.009 0.000 0.773 136 P HA -0.229 nan 4.420 nan 0.000 0.220 136 P C 1.118 178.425 177.300 0.013 0.000 1.144 136 P CA 1.230 64.343 63.100 0.021 0.000 0.800 136 P CB 0.059 31.770 31.700 0.019 0.000 0.772 137 D N 0.358 120.765 120.400 0.011 0.000 2.087 137 D HA -0.207 4.433 4.640 0.000 0.000 0.192 137 D C 1.688 177.993 176.300 0.009 0.000 0.993 137 D CA 1.629 55.633 54.000 0.007 0.000 0.828 137 D CB -0.453 40.351 40.800 0.006 0.000 0.968 137 D HN 0.199 nan 8.370 nan 0.000 0.448 138 E N -0.718 119.489 120.200 0.012 0.000 2.152 138 E HA -0.080 4.270 4.350 0.000 0.000 0.192 138 E C 2.103 178.717 176.600 0.024 0.000 0.983 138 E CA 0.219 56.628 56.400 0.015 0.000 0.818 138 E CB -0.039 29.668 29.700 0.012 0.000 0.758 138 E HN 0.226 nan 8.360 nan 0.000 0.467 139 L N 1.107 122.348 121.223 0.029 0.000 2.056 139 L HA -0.117 4.223 4.340 0.000 0.000 0.207 139 L C 2.154 179.035 176.870 0.018 0.000 1.078 139 L CA 1.114 55.983 54.840 0.048 0.000 0.749 139 L CB -0.433 41.669 42.059 0.072 0.000 0.901 139 L HN 0.139 nan 8.230 nan 0.000 0.433 140 L N 0.346 121.563 121.223 -0.010 0.000 2.043 140 L HA -0.137 4.203 4.340 0.000 0.000 0.212 140 L C -0.546 176.310 176.870 -0.023 0.000 1.075 140 L CA 2.213 57.027 54.840 -0.043 0.000 0.752 140 L CB -1.915 40.126 42.059 -0.030 0.000 0.891 140 L HN 0.194 nan 8.230 nan 0.000 0.432 141 P HA -0.175 nan 4.420 nan 0.000 0.214 141 P C 1.565 178.894 177.300 0.050 0.000 1.162 141 P CA 1.529 64.643 63.100 0.023 0.000 0.879 141 P CB -0.118 31.596 31.700 0.023 0.000 0.786 142 Q N -0.373 119.466 119.800 0.064 0.000 2.096 142 Q HA -0.170 4.171 4.340 0.000 0.000 0.204 142 Q C 2.255 178.354 176.000 0.165 0.000 0.982 142 Q CA 1.763 57.634 55.803 0.112 0.000 0.850 142 Q CB -0.937 27.867 28.738 0.111 0.000 0.901 142 Q HN 0.173 nan 8.270 nan 0.000 0.422 143 A N 1.373 124.250 122.820 0.095 0.000 1.883 143 A HA -0.192 4.128 4.320 0.000 0.000 0.217 143 A C 2.072 179.718 177.584 0.103 0.000 1.186 143 A CA 1.334 53.393 52.037 0.038 0.000 0.624 143 A CB -0.513 18.202 19.000 -0.474 0.000 0.822 143 A HN 0.248 nan 8.150 nan 0.000 0.444 144 I N -0.009 120.588 120.570 0.045 0.000 2.226 144 I HA -0.193 3.977 4.170 0.000 0.000 0.245 144 I C 2.433 178.622 176.117 0.119 0.000 1.100 144 I CA 1.942 63.286 61.300 0.074 0.000 1.374 144 I CB -1.453 36.573 38.000 0.044 0.000 1.057 144 I HN 0.507 nan 8.210 nan 0.000 0.413 145 E N 1.473 121.749 120.200 0.127 0.000 2.058 145 E HA -0.293 4.057 4.350 0.000 0.000 0.194 145 E C 2.216 178.924 176.600 0.180 0.000 0.997 145 E CA 1.612 58.094 56.400 0.137 0.000 0.801 145 E CB -0.659 29.120 29.700 0.132 0.000 0.746 145 E HN 0.357 nan 8.360 nan 0.000 0.450 146 F N 0.372 120.396 119.950 0.124 0.000 2.102 146 F HA -0.135 4.392 4.527 0.000 0.000 0.298 146 F C 2.052 177.947 175.800 0.157 0.000 1.105 146 F CA 1.560 59.656 58.000 0.160 0.000 1.239 146 F CB -0.680 38.437 39.000 0.196 0.000 0.991 146 F HN -0.024 nan 8.300 nan 0.000 0.474 147 V N 1.422 121.271 119.914 -0.107 0.000 2.324 147 V HA -0.375 3.746 4.120 0.000 0.000 0.250 147 V C 2.288 178.308 176.094 -0.123 0.000 1.060 147 V CA 2.212 64.433 62.300 -0.131 0.000 1.042 147 V CB -1.002 30.910 31.823 0.148 0.000 0.650 147 V HN 0.407 nan 8.190 nan 0.000 0.450 148 N N -0.134 118.557 118.700 -0.016 0.000 2.120 148 N HA -0.203 4.537 4.740 0.000 0.000 0.188 148 N C 1.939 177.387 175.510 -0.104 0.000 1.024 148 N CA 1.526 54.583 53.050 0.012 0.000 0.852 148 N CB -0.360 38.206 38.487 0.130 0.000 1.003 148 N HN 0.598 nan 8.380 nan 0.000 0.424 149 Q N -0.168 119.567 119.800 -0.108 0.000 2.084 149 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 149 Q C 1.972 177.774 176.000 -0.329 0.000 0.978 149 Q CA 1.281 57.032 55.803 -0.088 0.000 0.844 149 Q CB -0.132 28.658 28.738 0.086 0.000 0.898 149 Q HN 0.503 nan 8.270 nan 0.000 0.426 150 Y N -0.610 119.196 120.300 -0.823 0.000 2.114 150 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 150 Y C 1.671 176.882 175.900 -1.148 0.000 1.143 150 Y CA 1.833 59.072 58.100 -1.434 0.000 1.135 150 Y CB -0.246 37.326 38.460 -1.481 0.000 0.980 150 Y HN 0.154 nan 8.280 nan 0.000 0.499 151 Y N 0.049 119.883 120.300 -0.776 0.000 2.293 151 Y HA -0.029 4.521 4.550 0.000 0.000 0.291 151 Y C 2.595 178.307 175.900 -0.314 0.000 1.137 151 Y CA 1.201 59.000 58.100 -0.502 0.000 1.202 151 Y CB -0.921 37.139 38.460 -0.667 0.000 0.990 151 Y HN 0.241 nan 8.280 nan 0.000 0.537 152 G N -0.935 107.742 108.800 -0.204 0.000 2.443 152 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 152 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 152 G C 1.832 176.637 174.900 -0.159 0.000 1.131 152 G CA 1.150 46.195 45.100 -0.091 0.000 0.775 152 G HN 0.471 nan 8.290 nan 0.000 0.547 153 S N -0.002 115.469 115.700 -0.381 0.000 2.474 153 S HA 0.122 4.592 4.470 0.000 0.000 0.235 153 S C 0.731 175.124 174.600 -0.345 0.000 0.997 153 S CA -0.221 57.770 58.200 -0.348 0.000 0.949 153 S CB -0.402 62.551 63.200 -0.413 0.000 0.766 153 S HN 0.035 nan 8.310 nan 0.000 0.517 154 F N 2.800 122.601 119.950 -0.248 0.000 2.529 154 F HA 0.321 4.848 4.527 0.000 0.000 0.365 154 F C 1.567 177.314 175.800 -0.088 0.000 1.102 154 F CA -0.693 57.198 58.000 -0.181 0.000 1.271 154 F CB 0.532 39.414 39.000 -0.197 0.000 1.120 154 F HN 0.051 nan 8.300 nan 0.000 0.579 155 K N 1.148 121.638 120.400 0.149 0.000 2.281 155 K HA -0.114 4.206 4.320 0.000 0.000 0.203 155 K C -0.383 176.256 176.600 0.065 0.000 1.046 155 K CA 1.346 57.679 56.287 0.077 0.000 0.938 155 K CB 0.113 32.650 32.500 0.061 0.000 0.737 155 K HN 0.682 nan 8.250 nan 0.000 0.458 156 E N -0.187 120.061 120.200 0.081 0.000 2.274 156 E HA 0.294 4.644 4.350 0.000 0.000 0.269 156 E C -1.381 175.239 176.600 0.033 0.000 0.891 156 E CA -0.669 55.752 56.400 0.036 0.000 0.784 156 E CB 1.847 31.548 29.700 0.003 0.000 1.225 156 E HN 0.210 nan 8.360 nan 0.000 0.412 157 A N 3.178 126.020 122.820 0.037 0.000 2.583 157 A HA 0.021 4.341 4.320 0.000 0.000 0.231 157 A C 0.074 177.651 177.584 -0.013 0.000 1.065 157 A CA 0.559 52.621 52.037 0.042 0.000 0.760 157 A CB 0.176 19.195 19.000 0.032 0.000 1.001 157 A HN 0.638 nan 8.150 nan 0.000 0.509 158 K N 2.252 122.642 120.400 -0.016 0.000 3.262 158 K HA 0.256 4.576 4.320 0.000 0.000 0.166 158 K C 0.410 176.949 176.600 -0.101 0.000 1.091 158 K CA -0.160 56.075 56.287 -0.087 0.000 0.798 158 K CB 0.366 32.769 32.500 -0.161 0.000 0.953 158 K HN 0.680 nan 8.250 nan 0.000 0.588 159 I N 0.452 120.977 120.570 -0.075 0.000 2.143 159 I HA -0.429 3.741 4.170 0.000 0.000 0.245 159 I C 2.457 178.487 176.117 -0.144 0.000 1.068 159 I CA 1.703 62.934 61.300 -0.114 0.000 1.326 159 I CB -0.219 37.720 38.000 -0.102 0.000 1.028 159 I HN 0.576 nan 8.210 nan 0.000 0.412 160 E N 1.418 121.548 120.200 -0.116 0.000 2.013 160 E HA -0.283 4.067 4.350 0.000 0.000 0.202 160 E C 2.103 178.625 176.600 -0.129 0.000 1.018 160 E CA 2.018 58.355 56.400 -0.105 0.000 0.834 160 E CB -0.091 29.562 29.700 -0.078 0.000 0.770 160 E HN 0.534 nan 8.360 nan 0.000 0.459 161 E N -0.587 119.525 120.200 -0.147 0.000 2.070 161 E HA -0.275 4.075 4.350 0.000 0.000 0.197 161 E C 2.168 178.532 176.600 -0.393 0.000 1.004 161 E CA 1.572 57.869 56.400 -0.171 0.000 0.805 161 E CB -0.423 29.210 29.700 -0.112 0.000 0.744 161 E HN 0.497 nan 8.360 nan 0.000 0.451 162 H N 0.562 119.141 119.070 -0.819 0.000 2.253 162 H HA -0.144 4.412 4.556 0.000 0.000 0.296 162 H C 2.227 177.277 175.328 -0.465 0.000 1.074 162 H CA 1.097 56.478 56.048 -1.112 0.000 1.263 162 H CB 0.103 29.430 29.762 -0.726 0.000 1.363 162 H HN 0.040 nan 8.280 nan 0.000 0.489 163 L N 0.713 121.818 121.223 -0.197 0.000 2.013 163 L HA -0.197 4.143 4.340 0.000 0.000 0.212 163 L C 2.944 179.768 176.870 -0.077 0.000 1.073 163 L CA 1.659 56.401 54.840 -0.162 0.000 0.753 163 L CB -1.690 40.270 42.059 -0.164 0.000 0.890 163 L HN 0.508 nan 8.230 nan 0.000 0.432 164 A N -0.331 122.444 122.820 -0.075 0.000 1.902 164 A HA -0.256 4.064 4.320 0.000 0.000 0.217 164 A C 2.409 180.001 177.584 0.013 0.000 1.181 164 A CA 1.826 53.846 52.037 -0.029 0.000 0.623 164 A CB -0.462 18.522 19.000 -0.026 0.000 0.818 164 A HN 0.306 nan 8.150 nan 0.000 0.443 165 R N -0.054 120.463 120.500 0.029 0.000 2.075 165 R HA -0.051 4.289 4.340 0.000 0.000 0.232 165 R C 1.764 178.136 176.300 0.120 0.000 1.126 165 R CA 1.915 58.092 56.100 0.128 0.000 0.963 165 R CB -1.131 29.339 30.300 0.285 0.000 0.858 165 R HN 0.270 nan 8.270 nan 0.000 0.435 166 V N 0.676 120.651 119.914 0.102 0.000 2.490 166 V HA -0.187 3.933 4.120 0.000 0.000 0.250 166 V C 2.237 178.349 176.094 0.031 0.000 1.061 166 V CA 2.154 64.503 62.300 0.081 0.000 1.064 166 V CB -0.507 31.356 31.823 0.066 0.000 0.670 166 V HN 0.441 nan 8.190 nan 0.000 0.461 167 E N 0.091 120.302 120.200 0.019 0.000 2.046 167 E HA -0.126 4.224 4.350 0.000 0.000 0.190 167 E C 2.343 178.954 176.600 0.018 0.000 0.982 167 E CA 1.069 57.474 56.400 0.007 0.000 0.800 167 E CB -0.250 29.448 29.700 -0.002 0.000 0.756 167 E HN 0.540 nan 8.360 nan 0.000 0.449 168 A N 0.507 123.349 122.820 0.037 0.000 1.883 168 A HA -0.185 4.135 4.320 0.000 0.000 0.217 168 A C 2.390 180.004 177.584 0.051 0.000 1.186 168 A CA 1.657 53.724 52.037 0.050 0.000 0.624 168 A CB -0.804 18.241 19.000 0.074 0.000 0.822 168 A HN 0.218 nan 8.150 nan 0.000 0.444 169 V N -0.168 119.772 119.914 0.044 0.000 2.343 169 V HA -0.230 3.891 4.120 0.000 0.000 0.247 169 V C 2.724 178.780 176.094 -0.062 0.000 1.051 169 V CA 2.429 64.722 62.300 -0.012 0.000 1.036 169 V CB -1.407 30.366 31.823 -0.083 0.000 0.654 169 V HN 0.634 nan 8.190 nan 0.000 0.451 170 T N -0.328 114.202 114.554 -0.040 0.000 2.674 170 T HA -0.206 4.144 4.350 0.000 0.000 0.265 170 T C 2.026 176.718 174.700 -0.014 0.000 1.039 170 T CA 1.536 63.614 62.100 -0.037 0.000 1.150 170 T CB -0.258 68.597 68.868 -0.022 0.000 0.864 170 T HN 0.281 nan 8.240 nan 0.000 0.427 171 K N 1.205 121.607 120.400 0.002 0.000 2.057 171 K HA -0.020 4.300 4.320 0.000 0.000 0.207 171 K C 2.245 178.859 176.600 0.023 0.000 1.049 171 K CA 1.148 57.443 56.287 0.012 0.000 0.931 171 K CB -0.364 32.146 32.500 0.017 0.000 0.714 171 K HN 0.476 nan 8.250 nan 0.000 0.440 172 E N 0.306 120.528 120.200 0.036 0.000 2.077 172 E HA -0.151 4.199 4.350 0.000 0.000 0.193 172 E C 1.822 178.459 176.600 0.062 0.000 0.989 172 E CA 1.105 57.542 56.400 0.061 0.000 0.800 172 E CB -0.040 29.721 29.700 0.103 0.000 0.746 172 E HN 0.237 nan 8.360 nan 0.000 0.452 173 I N 0.918 121.512 120.570 0.039 0.000 2.361 173 I HA -0.244 3.926 4.170 0.000 0.000 0.251 173 I C 2.177 178.312 176.117 0.030 0.000 1.133 173 I CA 1.143 62.466 61.300 0.038 0.000 1.413 173 I CB -0.265 37.725 38.000 -0.017 0.000 1.073 173 I HN 0.180 nan 8.210 nan 0.000 0.424 174 E N 0.333 120.544 120.200 0.018 0.000 2.051 174 E HA -0.157 4.193 4.350 0.000 0.000 0.189 174 E C 2.136 178.749 176.600 0.021 0.000 0.979 174 E CA 1.870 58.279 56.400 0.016 0.000 0.803 174 E CB -0.109 29.596 29.700 0.009 0.000 0.761 174 E HN 0.543 nan 8.360 nan 0.000 0.451 175 T N -1.646 112.922 114.554 0.025 0.000 3.088 175 T HA -0.019 4.331 4.350 0.000 0.000 0.259 175 T C 1.841 176.559 174.700 0.030 0.000 1.122 175 T CA 1.299 63.414 62.100 0.025 0.000 1.095 175 T CB 0.040 68.922 68.868 0.025 0.000 0.930 175 T HN 0.196 nan 8.240 nan 0.000 0.508 176 T N -3.750 110.827 114.554 0.038 0.000 2.980 176 T HA 0.532 4.882 4.350 0.000 0.000 0.252 176 T C 1.847 176.572 174.700 0.042 0.000 0.962 176 T CA 0.717 62.841 62.100 0.040 0.000 0.932 176 T CB 0.091 68.988 68.868 0.049 0.000 1.188 176 T HN 0.870 nan 8.240 nan 0.000 0.500 177 G N 0.374 109.203 108.800 0.048 0.000 2.179 177 G HA2 -0.059 3.902 3.960 0.000 0.000 0.220 177 G HA3 -0.059 3.902 3.960 0.000 0.000 0.220 177 G C 0.192 175.133 174.900 0.068 0.000 0.990 177 G CA 0.574 45.702 45.100 0.047 0.000 0.646 177 G HN 1.143 nan 8.290 nan 0.000 0.517 178 T N -1.401 113.212 114.554 0.099 0.000 2.653 178 T HA 0.672 5.022 4.350 0.000 0.000 0.306 178 T C -1.579 173.279 174.700 0.263 0.000 1.426 178 T CA 0.547 62.746 62.100 0.166 0.000 1.008 178 T CB 1.134 70.047 68.868 0.076 0.000 1.692 178 T HN 1.687 nan 8.240 nan 0.000 0.483 179 Y N -0.343 119.962 120.300 0.008 0.000 2.655 179 Y HA 0.852 5.403 4.550 0.000 0.000 0.336 179 Y C -1.442 174.473 175.900 0.025 0.000 1.154 179 Y CA -1.239 56.877 58.100 0.027 0.000 1.055 179 Y CB 0.877 39.368 38.460 0.051 0.000 1.295 179 Y HN 0.475 nan 8.280 nan 0.000 0.465 180 Q N 2.077 121.894 119.800 0.028 0.000 2.337 180 Q HA 0.529 4.869 4.340 0.000 0.000 0.266 180 Q C -0.946 175.046 176.000 -0.014 0.000 1.023 180 Q CA -0.751 55.014 55.803 -0.063 0.000 0.829 180 Q CB 2.998 31.742 28.738 0.011 0.000 1.306 180 Q HN 0.847 nan 8.270 nan 0.000 0.449 181 L N 1.358 122.547 121.223 -0.057 0.000 2.399 181 L HA 0.397 4.737 4.340 0.000 0.000 0.266 181 L C 1.110 177.992 176.870 0.020 0.000 1.114 181 L CA -0.565 54.284 54.840 0.014 0.000 0.804 181 L CB 0.725 42.770 42.059 -0.024 0.000 1.146 181 L HN 0.672 nan 8.230 nan 0.000 0.451 182 T N -1.555 113.011 114.554 0.019 0.000 2.816 182 T HA 0.218 4.568 4.350 0.000 0.000 0.282 182 T C 1.292 175.974 174.700 -0.029 0.000 0.993 182 T CA -0.183 61.919 62.100 0.004 0.000 0.994 182 T CB 1.431 70.304 68.868 0.009 0.000 1.025 182 T HN 0.698 nan 8.240 nan 0.000 0.529 183 G N 0.389 109.176 108.800 -0.020 0.000 2.446 183 G HA2 -0.207 3.754 3.960 0.000 0.000 0.217 183 G HA3 -0.207 3.754 3.960 0.000 0.000 0.217 183 G C 1.195 176.073 174.900 -0.036 0.000 1.168 183 G CA 0.742 45.821 45.100 -0.035 0.000 0.771 183 G HN 0.790 nan 8.290 nan 0.000 0.551 184 D N 0.525 120.916 120.400 -0.016 0.000 2.178 184 D HA -0.050 4.591 4.640 0.000 0.000 0.201 184 D C 2.504 178.761 176.300 -0.072 0.000 0.980 184 D CA 0.809 54.818 54.000 0.014 0.000 0.842 184 D CB -0.132 40.729 40.800 0.102 0.000 0.948 184 D HN 0.510 nan 8.370 nan 0.000 0.472 185 E N -0.134 119.925 120.200 -0.235 0.000 2.107 185 E HA -0.115 4.235 4.350 0.000 0.000 0.191 185 E C 2.021 178.636 176.600 0.025 0.000 0.982 185 E CA 0.135 56.340 56.400 -0.326 0.000 0.809 185 E CB 0.029 29.582 29.700 -0.245 0.000 0.756 185 E HN 0.118 nan 8.360 nan 0.000 0.459 186 L N 1.180 122.375 121.223 -0.048 0.000 2.093 186 L HA -0.128 4.212 4.340 0.000 0.000 0.208 186 L C 1.986 178.811 176.870 -0.074 0.000 1.085 186 L CA 1.420 56.192 54.840 -0.113 0.000 0.755 186 L CB -0.153 41.803 42.059 -0.171 0.000 0.904 186 L HN 0.097 nan 8.230 nan 0.000 0.435 187 I N -1.378 119.180 120.570 -0.020 0.000 2.179 187 I HA -0.322 3.848 4.170 0.000 0.000 0.242 187 I C 2.363 178.529 176.117 0.082 0.000 1.088 187 I CA 1.679 62.981 61.300 0.003 0.000 1.357 187 I CB -0.460 37.553 38.000 0.021 0.000 1.051 187 I HN 0.316 nan 8.210 nan 0.000 0.409 188 F N 1.918 121.884 119.950 0.026 0.000 2.095 188 F HA -0.275 4.252 4.527 0.000 0.000 0.298 188 F C 2.468 178.331 175.800 0.104 0.000 1.104 188 F CA 1.606 59.667 58.000 0.101 0.000 1.232 188 F CB -0.424 38.681 39.000 0.174 0.000 0.987 188 F HN 0.010 nan 8.300 nan 0.000 0.475 189 A N 0.080 122.955 122.820 0.092 0.000 1.877 189 A HA -0.227 4.094 4.320 0.000 0.000 0.216 189 A C 2.290 179.743 177.584 -0.218 0.000 1.186 189 A CA 2.784 54.769 52.037 -0.087 0.000 0.620 189 A CB -1.712 17.215 19.000 -0.122 0.000 0.822 189 A HN 0.573 nan 8.150 nan 0.000 0.443 190 T N -1.695 112.767 114.554 -0.155 0.000 2.746 190 T HA -0.159 4.192 4.350 0.000 0.000 0.267 190 T C 1.815 176.524 174.700 0.016 0.000 1.039 190 T CA 1.667 63.713 62.100 -0.090 0.000 1.142 190 T CB -0.342 68.491 68.868 -0.058 0.000 0.866 190 T HN 0.536 nan 8.240 nan 0.000 0.444 191 K N 0.458 120.876 120.400 0.029 0.000 2.057 191 K HA -0.017 4.303 4.320 0.000 0.000 0.206 191 K C 2.887 179.520 176.600 0.056 0.000 1.050 191 K CA 1.096 57.496 56.287 0.190 0.000 0.935 191 K CB -0.113 32.528 32.500 0.235 0.000 0.715 191 K HN 0.286 nan 8.250 nan 0.000 0.439 192 Q N 0.209 119.855 119.800 -0.257 0.000 2.119 192 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 192 Q C 2.168 177.983 176.000 -0.310 0.000 0.972 192 Q CA 1.441 56.991 55.803 -0.422 0.000 0.847 192 Q CB -0.224 28.133 28.738 -0.634 0.000 0.903 192 Q HN 0.315 nan 8.270 nan 0.000 0.433 193 A N 0.076 122.704 122.820 -0.320 0.000 1.972 193 A HA -0.172 4.148 4.320 0.000 0.000 0.219 193 A C 1.785 179.239 177.584 -0.217 0.000 1.169 193 A CA 1.226 52.969 52.037 -0.489 0.000 0.635 193 A CB -0.834 17.502 19.000 -1.108 0.000 0.810 193 A HN 0.520 nan 8.150 nan 0.000 0.446 194 W N 0.967 122.175 121.300 -0.154 0.000 2.379 194 W HA -0.091 4.569 4.660 0.000 0.000 0.307 194 W C 2.270 178.666 176.519 -0.204 0.000 1.200 194 W CA 1.408 58.700 57.345 -0.088 0.000 1.297 194 W CB -0.690 28.725 29.460 -0.076 0.000 1.140 194 W HN 0.359 nan 8.180 nan 0.000 0.507 195 R N 0.396 120.776 120.500 -0.199 0.000 2.159 195 R HA -0.164 4.176 4.340 0.000 0.000 0.237 195 R C 1.193 177.323 176.300 -0.284 0.000 1.131 195 R CA 1.697 57.501 56.100 -0.493 0.000 0.982 195 R CB -0.466 29.280 30.300 -0.924 0.000 0.868 195 R HN 0.058 nan 8.270 nan 0.000 0.453 196 N N 0.046 118.616 118.700 -0.217 0.000 2.322 196 N HA 0.065 4.805 4.740 0.000 0.000 0.194 196 N C -0.793 174.629 175.510 -0.147 0.000 1.126 196 N CA 0.380 53.343 53.050 -0.145 0.000 0.845 196 N CB 1.107 39.551 38.487 -0.072 0.000 0.976 196 N HN 0.141 nan 8.380 nan 0.000 0.475 197 A N 1.751 124.471 122.820 -0.167 0.000 2.376 197 A HA 0.359 4.679 4.320 0.000 0.000 0.298 197 A C -1.329 176.177 177.584 -0.131 0.000 1.271 197 A CA -1.114 50.778 52.037 -0.243 0.000 0.926 197 A CB 0.627 19.536 19.000 -0.152 0.000 1.141 197 A HN -0.038 nan 8.150 nan 0.000 0.539 198 P HA -0.108 nan 4.420 nan 0.000 0.220 198 P C 0.984 178.240 177.300 -0.074 0.000 1.148 198 P CA 1.102 64.157 63.100 -0.074 0.000 0.803 198 P CB 0.170 31.826 31.700 -0.073 0.000 0.782 199 R N -1.696 118.714 120.500 -0.150 0.000 2.334 199 R HA 0.161 4.501 4.340 0.000 0.000 0.220 199 R C 0.125 176.426 176.300 0.003 0.000 0.917 199 R CA -0.133 55.904 56.100 -0.104 0.000 1.073 199 R CB -0.472 29.577 30.300 -0.417 0.000 1.056 199 R HN 0.183 nan 8.270 nan 0.000 0.506 200 C N 0.552 119.834 119.300 -0.029 0.000 2.264 200 C HA 0.339 4.799 4.460 0.000 0.000 0.324 200 C C 1.688 176.660 174.990 -0.029 0.000 1.267 200 C CA -0.915 58.108 59.018 0.007 0.000 1.618 200 C CB -0.500 27.278 27.740 0.063 0.000 2.278 200 C HN 0.576 nan 8.230 nan 0.000 0.499 201 I N 4.272 124.796 120.570 -0.076 0.000 2.928 201 I HA 0.146 4.317 4.170 0.000 0.000 0.266 201 I C 1.864 178.006 176.117 0.043 0.000 1.234 201 I CA 1.271 62.483 61.300 -0.146 0.000 1.483 201 I CB 0.126 38.024 38.000 -0.170 0.000 1.097 201 I HN 0.924 nan 8.210 nan 0.000 0.455 202 G N 0.120 108.944 108.800 0.040 0.000 3.383 202 G HA2 0.030 3.990 3.960 0.000 0.000 0.251 202 G HA3 0.030 3.990 3.960 0.000 0.000 0.251 202 G C 1.246 176.120 174.900 -0.044 0.000 1.203 202 G CA -0.373 44.745 45.100 0.030 0.000 0.852 202 G HN 0.274 nan 8.290 nan 0.000 0.531 203 R N -0.256 120.104 120.500 -0.234 0.000 2.293 203 R HA 0.067 4.407 4.340 0.000 0.000 0.219 203 R C 2.048 177.794 176.300 -0.923 0.000 1.091 203 R CA 0.305 55.928 56.100 -0.795 0.000 1.004 203 R CB -0.163 29.509 30.300 -1.048 0.000 0.865 203 R HN 0.485 nan 8.270 nan 0.000 0.469 204 I N 0.877 121.111 120.570 -0.561 0.000 2.700 204 I HA -0.232 3.938 4.170 0.000 0.000 0.261 204 I C 1.245 177.246 176.117 -0.193 0.000 1.219 204 I CA 1.226 62.400 61.300 -0.210 0.000 1.463 204 I CB 0.155 38.161 38.000 0.009 0.000 1.092 204 I HN 0.180 nan 8.210 nan 0.000 0.452 205 Q N 0.574 120.179 119.800 -0.325 0.000 2.360 205 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 205 Q C 1.553 177.110 176.000 -0.739 0.000 0.915 205 Q CA 0.256 55.866 55.803 -0.321 0.000 0.943 205 Q CB -0.166 28.529 28.738 -0.072 0.000 1.064 205 Q HN 0.793 nan 8.270 nan 0.000 0.511 206 W N 1.184 121.716 121.300 -1.280 0.000 2.321 206 W HA -0.224 4.436 4.660 0.000 0.000 0.285 206 W C 1.158 177.343 176.519 -0.557 0.000 1.213 206 W CA 1.534 57.975 57.345 -1.505 0.000 1.205 206 W CB -1.177 27.599 29.460 -1.140 0.000 1.134 206 W HN 0.153 nan 8.180 nan 0.000 0.549 207 S N 0.481 115.493 115.700 -1.147 0.000 2.528 207 S HA 0.002 4.472 4.470 0.000 0.000 0.219 207 S C 0.496 174.877 174.600 -0.365 0.000 0.985 207 S CA 0.036 57.685 58.200 -0.918 0.000 0.914 207 S CB -0.654 61.856 63.200 -1.151 0.000 0.776 207 S HN 0.110 nan 8.310 nan 0.000 0.526 208 N N 2.043 120.618 118.700 -0.208 0.000 2.801 208 N HA 0.488 5.228 4.740 0.000 0.000 0.235 208 N C -1.419 174.175 175.510 0.141 0.000 1.069 208 N CA -0.183 52.856 53.050 -0.019 0.000 0.946 208 N CB 1.222 39.730 38.487 0.034 0.000 1.212 208 N HN 0.338 nan 8.380 nan 0.000 0.509 209 L N 1.647 122.928 121.223 0.095 0.000 2.470 209 L HA 0.351 4.691 4.340 0.000 0.000 0.268 209 L C -0.733 176.101 176.870 -0.060 0.000 0.964 209 L CA -0.666 54.234 54.840 0.100 0.000 0.839 209 L CB 2.128 44.308 42.059 0.200 0.000 1.276 209 L HN 0.192 nan 8.230 nan 0.000 0.403 210 Q N 3.108 122.817 119.800 -0.152 0.000 2.279 210 Q HA 0.605 4.945 4.340 0.000 0.000 0.256 210 Q C -1.655 173.993 176.000 -0.585 0.000 0.937 210 Q CA -0.206 55.339 55.803 -0.430 0.000 0.933 210 Q CB 1.507 29.852 28.738 -0.655 0.000 1.189 210 Q HN 0.523 nan 8.270 nan 0.000 0.417 211 V N 5.797 125.353 119.914 -0.596 0.000 2.384 211 V HA 0.430 4.551 4.120 0.000 0.000 0.287 211 V C -0.850 174.872 176.094 -0.620 0.000 1.020 211 V CA -0.581 61.421 62.300 -0.497 0.000 0.850 211 V CB 0.640 32.294 31.823 -0.281 0.000 0.987 211 V HN 0.663 nan 8.190 nan 0.000 0.436 212 F N 2.680 122.452 119.950 -0.297 0.000 2.361 212 F HA 0.360 4.887 4.527 0.000 0.000 0.364 212 F C 0.558 176.181 175.800 -0.295 0.000 1.120 212 F CA -0.995 56.834 58.000 -0.286 0.000 1.102 212 F CB 1.004 39.820 39.000 -0.306 0.000 1.183 212 F HN 0.430 nan 8.300 nan 0.000 0.476 213 D N 3.524 123.874 120.400 -0.082 0.000 2.402 213 D HA 0.297 4.937 4.640 0.000 0.000 0.235 213 D C 0.253 176.437 176.300 -0.193 0.000 1.226 213 D CA 0.196 54.110 54.000 -0.143 0.000 0.918 213 D CB 0.891 41.631 40.800 -0.100 0.000 1.043 213 D HN 0.598 nan 8.370 nan 0.000 0.506 214 A N 4.570 127.184 122.820 -0.343 0.000 2.713 214 A HA 0.159 4.479 4.320 0.000 0.000 0.296 214 A C 1.698 179.127 177.584 -0.259 0.000 1.255 214 A CA -0.408 51.329 52.037 -0.500 0.000 0.955 214 A CB -0.001 18.402 19.000 -0.996 0.000 1.149 214 A HN 0.508 nan 8.150 nan 0.000 0.538 215 R N 0.362 120.767 120.500 -0.158 0.000 2.237 215 R HA -0.083 4.257 4.340 0.000 0.000 0.219 215 R C 1.447 177.680 176.300 -0.112 0.000 1.080 215 R CA 1.421 57.464 56.100 -0.095 0.000 0.995 215 R CB -0.024 30.260 30.300 -0.026 0.000 0.875 215 R HN 0.613 nan 8.270 nan 0.000 0.462 216 S N -1.060 114.593 115.700 -0.078 0.000 2.597 216 S HA 0.058 4.528 4.470 0.000 0.000 0.224 216 S C 0.691 175.288 174.600 -0.006 0.000 0.955 216 S CA -0.758 57.420 58.200 -0.038 0.000 0.933 216 S CB -0.268 62.934 63.200 0.003 0.000 0.788 216 S HN 0.253 nan 8.310 nan 0.000 0.488 217 C N 2.958 122.239 119.300 -0.032 0.000 2.676 217 C HA 0.580 5.040 4.460 0.000 0.000 0.416 217 C C 1.731 176.786 174.990 0.108 0.000 1.299 217 C CA 0.510 59.588 59.018 0.099 0.000 2.048 217 C CB 0.447 28.310 27.740 0.206 0.000 2.713 217 C HN 0.721 nan 8.230 nan 0.000 0.624 218 S N 1.498 117.360 115.700 0.271 0.000 2.744 218 S HA 0.226 4.696 4.470 0.000 0.000 0.265 218 S C 0.120 174.908 174.600 0.312 0.000 1.065 218 S CA 0.369 58.785 58.200 0.360 0.000 1.191 218 S CB -0.101 63.219 63.200 0.201 0.000 1.150 218 S HN 1.075 nan 8.310 nan 0.000 0.646 219 T N -1.915 112.786 114.554 0.245 0.000 2.901 219 T HA 0.839 5.189 4.350 0.000 0.000 0.293 219 T C 1.143 175.898 174.700 0.092 0.000 1.084 219 T CA -0.183 61.995 62.100 0.130 0.000 1.008 219 T CB 1.376 70.304 68.868 0.101 0.000 1.170 219 T HN 0.218 nan 8.240 nan 0.000 0.509 220 A N 1.084 123.931 122.820 0.044 0.000 1.902 220 A HA -0.011 4.309 4.320 0.000 0.000 0.217 220 A C 2.358 179.882 177.584 -0.100 0.000 1.181 220 A CA 1.814 53.865 52.037 0.023 0.000 0.623 220 A CB -0.891 18.208 19.000 0.164 0.000 0.818 220 A HN 0.952 nan 8.150 nan 0.000 0.443 221 R N -0.262 120.245 120.500 0.013 0.000 2.096 221 R HA -0.161 4.179 4.340 0.000 0.000 0.235 221 R C 2.119 178.375 176.300 -0.073 0.000 1.127 221 R CA 1.741 57.768 56.100 -0.121 0.000 0.968 221 R CB -0.265 30.109 30.300 0.123 0.000 0.861 221 R HN 0.704 nan 8.270 nan 0.000 0.440 222 E N -0.007 120.206 120.200 0.020 0.000 2.106 222 E HA -0.197 4.153 4.350 0.000 0.000 0.192 222 E C 1.929 178.613 176.600 0.140 0.000 0.984 222 E CA 1.257 57.696 56.400 0.065 0.000 0.806 222 E CB 0.025 29.815 29.700 0.151 0.000 0.750 222 E HN 0.407 nan 8.360 nan 0.000 0.458 223 M N -0.188 119.479 119.600 0.112 0.000 2.086 223 M HA -0.145 4.335 4.480 0.000 0.000 0.261 223 M C 2.146 178.506 176.300 0.099 0.000 1.067 223 M CA 1.235 56.612 55.300 0.127 0.000 1.116 223 M CB -0.327 32.151 32.600 -0.203 0.000 1.348 223 M HN 0.184 nan 8.290 nan 0.000 0.407 224 F N 1.569 121.324 119.950 -0.325 0.000 2.126 224 F HA -0.217 4.310 4.527 0.000 0.000 0.299 224 F C 2.016 177.697 175.800 -0.198 0.000 1.096 224 F CA 1.838 59.597 58.000 -0.401 0.000 1.255 224 F CB -0.300 38.134 39.000 -0.944 0.000 0.997 224 F HN 0.166 nan 8.300 nan 0.000 0.479 225 E N -1.191 118.853 120.200 -0.259 0.000 2.106 225 E HA -0.215 4.135 4.350 0.000 0.000 0.192 225 E C 2.164 178.570 176.600 -0.323 0.000 0.984 225 E CA 1.200 57.387 56.400 -0.356 0.000 0.806 225 E CB -0.400 29.145 29.700 -0.259 0.000 0.750 225 E HN 0.525 nan 8.360 nan 0.000 0.458 226 H N 0.454 119.464 119.070 -0.099 0.000 2.353 226 H HA -0.058 4.498 4.556 0.000 0.000 0.300 226 H C 2.273 177.521 175.328 -0.133 0.000 1.090 226 H CA 1.051 57.039 56.048 -0.100 0.000 1.327 226 H CB -0.066 29.727 29.762 0.051 0.000 1.383 226 H HN 0.178 nan 8.280 nan 0.000 0.508 227 I N -0.050 120.557 120.570 0.060 0.000 2.286 227 I HA -0.280 3.890 4.170 0.000 0.000 0.248 227 I C 2.566 178.589 176.117 -0.156 0.000 1.115 227 I CA 0.728 62.021 61.300 -0.012 0.000 1.392 227 I CB -0.181 37.833 38.000 0.023 0.000 1.065 227 I HN 0.223 nan 8.210 nan 0.000 0.418 228 C N 0.143 119.244 119.300 -0.331 0.000 2.440 228 C HA -0.128 4.332 4.460 0.000 0.000 0.278 228 C C 2.942 177.812 174.990 -0.200 0.000 1.295 228 C CA 0.658 59.477 59.018 -0.332 0.000 1.738 228 C CB -1.157 26.271 27.740 -0.519 0.000 1.987 228 C HN 0.460 nan 8.230 nan 0.000 0.492 229 R N 0.108 120.473 120.500 -0.225 0.000 2.081 229 R HA -0.165 4.175 4.340 0.000 0.000 0.235 229 R C 2.194 178.372 176.300 -0.202 0.000 1.131 229 R CA 1.883 57.844 56.100 -0.231 0.000 0.960 229 R CB -0.660 29.434 30.300 -0.344 0.000 0.856 229 R HN 0.766 nan 8.270 nan 0.000 0.436 230 H N -0.346 118.508 119.070 -0.360 0.000 2.290 230 H HA -0.111 4.445 4.556 0.000 0.000 0.298 230 H C 2.027 177.365 175.328 0.017 0.000 1.087 230 H CA 1.947 57.867 56.048 -0.214 0.000 1.291 230 H CB 0.094 29.772 29.762 -0.139 0.000 1.369 230 H HN 0.041 nan 8.280 nan 0.000 0.492 231 V N 1.114 121.107 119.914 0.131 0.000 2.282 231 V HA -0.309 3.811 4.120 0.000 0.000 0.249 231 V C 2.645 178.796 176.094 0.096 0.000 1.057 231 V CA 2.319 64.660 62.300 0.069 0.000 1.032 231 V CB -0.682 31.116 31.823 -0.041 0.000 0.645 231 V HN 0.446 nan 8.190 nan 0.000 0.447 232 R N -1.080 119.453 120.500 0.056 0.000 2.081 232 R HA -0.228 4.112 4.340 0.000 0.000 0.235 232 R C 2.414 178.769 176.300 0.092 0.000 1.131 232 R CA 2.200 58.329 56.100 0.048 0.000 0.960 232 R CB -0.491 29.816 30.300 0.012 0.000 0.856 232 R HN 0.630 nan 8.270 nan 0.000 0.436 233 Y N 0.770 121.108 120.300 0.062 0.000 2.181 233 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 233 Y C 2.220 178.210 175.900 0.149 0.000 1.146 233 Y CA 2.173 60.348 58.100 0.125 0.000 1.164 233 Y CB -0.160 38.442 38.460 0.236 0.000 0.982 233 Y HN 0.047 nan 8.280 nan 0.000 0.515 234 S N -0.747 115.095 115.700 0.237 0.000 2.395 234 S HA -0.130 4.340 4.470 0.000 0.000 0.225 234 S C 1.864 176.509 174.600 0.075 0.000 1.027 234 S CA 1.422 59.729 58.200 0.178 0.000 0.965 234 S CB -0.480 62.947 63.200 0.378 0.000 0.812 234 S HN 0.549 nan 8.310 nan 0.000 0.482 235 T N 1.852 116.453 114.554 0.079 0.000 2.708 235 T HA -0.081 4.269 4.350 0.000 0.000 0.266 235 T C 0.952 175.656 174.700 0.007 0.000 1.037 235 T CA 1.201 63.338 62.100 0.060 0.000 1.146 235 T CB -0.620 68.281 68.868 0.055 0.000 0.865 235 T HN 0.458 nan 8.240 nan 0.000 0.435 236 N N 1.644 120.319 118.700 -0.041 0.000 2.714 236 N HA -0.247 4.493 4.740 0.000 0.000 0.252 236 N C -0.429 175.054 175.510 -0.045 0.000 1.014 236 N CA 0.912 53.915 53.050 -0.078 0.000 0.735 236 N CB -2.179 36.218 38.487 -0.150 0.000 0.924 236 N HN 0.635 nan 8.380 nan 0.000 0.540 237 N N -1.775 116.911 118.700 -0.025 0.000 2.714 237 N HA -0.224 4.516 4.740 0.000 0.000 0.250 237 N C 0.981 176.477 175.510 -0.024 0.000 1.117 237 N CA 1.431 54.467 53.050 -0.022 0.000 0.719 237 N CB -1.245 37.226 38.487 -0.027 0.000 1.081 237 N HN 0.945 nan 8.380 nan 0.000 0.557 238 G N -0.568 108.226 108.800 -0.010 0.000 2.232 238 G HA2 -0.328 3.632 3.960 0.000 0.000 0.226 238 G HA3 -0.328 3.632 3.960 0.000 0.000 0.226 238 G C 0.007 174.901 174.900 -0.011 0.000 0.996 238 G CA 0.140 45.236 45.100 -0.006 0.000 0.626 238 G HN 0.519 nan 8.290 nan 0.000 0.509 239 N N 1.901 120.581 118.700 -0.033 0.000 3.229 239 N HA 0.347 5.087 4.740 0.000 0.000 0.275 239 N C 0.847 176.332 175.510 -0.042 0.000 1.225 239 N CA -0.672 52.340 53.050 -0.063 0.000 1.119 239 N CB -0.402 38.042 38.487 -0.071 0.000 1.392 239 N HN 0.305 nan 8.380 nan 0.000 0.520 240 I N 1.572 122.147 120.570 0.008 0.000 2.906 240 I HA -0.116 4.054 4.170 0.000 0.000 0.302 240 I C 0.881 177.121 176.117 0.205 0.000 1.220 240 I CA 0.836 62.213 61.300 0.129 0.000 1.441 240 I CB -0.335 37.832 38.000 0.278 0.000 1.336 240 I HN 0.336 nan 8.210 nan 0.000 0.565 241 R N 3.732 124.353 120.500 0.202 0.000 2.670 241 R HA 0.456 4.796 4.340 0.000 0.000 0.289 241 R C -0.455 176.029 176.300 0.306 0.000 0.965 241 R CA -0.706 55.544 56.100 0.251 0.000 0.899 241 R CB 2.034 32.353 30.300 0.032 0.000 1.173 241 R HN 0.556 nan 8.270 nan 0.000 0.456 242 S N 1.067 116.934 115.700 0.279 0.000 2.545 242 S HA 0.652 5.122 4.470 0.000 0.000 0.275 242 S C -0.531 174.137 174.600 0.113 0.000 1.299 242 S CA -0.438 57.832 58.200 0.116 0.000 1.048 242 S CB 1.518 64.696 63.200 -0.036 0.000 0.938 242 S HN 0.693 nan 8.310 nan 0.000 0.496 243 A N 2.469 125.328 122.820 0.064 0.000 2.610 243 A HA 0.820 5.141 4.320 0.000 0.000 0.291 243 A C -1.469 176.089 177.584 -0.043 0.000 1.086 243 A CA -0.646 51.341 52.037 -0.084 0.000 0.677 243 A CB 1.095 20.006 19.000 -0.149 0.000 1.278 243 A HN 0.798 nan 8.150 nan 0.000 0.414 244 I N 0.318 120.800 120.570 -0.146 0.000 2.722 244 I HA 0.624 4.794 4.170 0.000 0.000 0.295 244 I C -1.066 175.043 176.117 -0.014 0.000 1.161 244 I CA -0.140 61.190 61.300 0.050 0.000 1.032 244 I CB 2.408 40.405 38.000 -0.005 0.000 1.244 244 I HN 0.606 nan 8.210 nan 0.000 0.421 245 T N 6.288 120.899 114.554 0.094 0.000 2.770 245 T HA 0.452 4.802 4.350 0.000 0.000 0.283 245 T C -0.706 173.801 174.700 -0.322 0.000 0.988 245 T CA -0.346 61.694 62.100 -0.101 0.000 0.957 245 T CB 1.449 70.257 68.868 -0.101 0.000 0.930 245 T HN 0.262 nan 8.240 nan 0.000 0.443 246 V N 5.280 124.962 119.914 -0.386 0.000 2.328 246 V HA 0.453 4.573 4.120 0.000 0.000 0.278 246 V C -0.258 175.608 176.094 -0.380 0.000 1.021 246 V CA -0.783 61.318 62.300 -0.332 0.000 0.838 246 V CB 0.049 31.677 31.823 -0.324 0.000 0.999 246 V HN 0.773 nan 8.190 nan 0.000 0.447 247 F N 5.095 125.055 119.950 0.016 0.000 2.348 247 F HA 0.443 4.971 4.527 0.000 0.000 0.308 247 F C -1.708 174.076 175.800 -0.026 0.000 1.175 247 F CA -2.310 55.658 58.000 -0.053 0.000 1.080 247 F CB 0.372 39.392 39.000 0.033 0.000 1.341 247 F HN 0.300 nan 8.300 nan 0.000 0.518 248 P HA -0.030 nan 4.420 nan 0.000 0.265 248 P C -1.135 176.143 177.300 -0.036 0.000 1.187 248 P CA -0.126 62.873 63.100 -0.167 0.000 0.766 248 P CB 0.244 31.587 31.700 -0.594 0.000 0.820 249 Q N 2.915 122.584 119.800 -0.218 0.000 2.492 249 Q HA 0.097 4.437 4.340 0.000 0.000 0.238 249 Q C 0.114 175.951 176.000 -0.271 0.000 1.045 249 Q CA -0.461 54.953 55.803 -0.648 0.000 0.934 249 Q CB 0.683 28.775 28.738 -1.077 0.000 1.276 249 Q HN 0.340 nan 8.270 nan 0.000 0.521 250 R N 0.724 121.069 120.500 -0.258 0.000 2.438 250 R HA 0.084 4.424 4.340 0.000 0.000 0.287 250 R C 0.090 176.348 176.300 -0.071 0.000 1.077 250 R CA 0.583 56.635 56.100 -0.079 0.000 1.034 250 R CB 0.731 30.992 30.300 -0.064 0.000 0.993 250 R HN 0.947 nan 8.270 nan 0.000 0.459 251 S N 2.312 118.025 115.700 0.021 0.000 2.755 251 S HA -0.025 4.445 4.470 0.000 0.000 0.165 251 S C 0.739 175.366 174.600 0.045 0.000 0.723 251 S CA 0.300 58.522 58.200 0.037 0.000 0.867 251 S CB -0.281 62.979 63.200 0.100 0.000 0.740 251 S HN 0.805 nan 8.310 nan 0.000 0.568 252 D N -0.046 120.409 120.400 0.092 0.000 2.349 252 D HA 0.399 5.039 4.640 0.000 0.000 0.214 252 D C 1.274 177.577 176.300 0.005 0.000 1.063 252 D CA 0.508 54.539 54.000 0.050 0.000 0.847 252 D CB -0.183 40.662 40.800 0.074 0.000 0.933 252 D HN 0.875 nan 8.370 nan 0.000 0.513 253 G N 0.563 109.368 108.800 0.007 0.000 2.179 253 G HA2 -0.371 3.589 3.960 0.000 0.000 0.260 253 G HA3 -0.371 3.589 3.960 0.000 0.000 0.260 253 G C 0.958 175.814 174.900 -0.072 0.000 0.977 253 G CA 0.447 45.534 45.100 -0.022 0.000 0.641 253 G HN 0.450 nan 8.290 nan 0.000 0.533 254 K N -0.274 120.024 120.400 -0.169 0.000 2.358 254 K HA 0.212 4.532 4.320 0.000 0.000 0.200 254 K C 0.507 176.777 176.600 -0.550 0.000 1.030 254 K CA -0.005 56.070 56.287 -0.354 0.000 1.097 254 K CB 0.349 32.580 32.500 -0.448 0.000 0.862 254 K HN 0.511 nan 8.250 nan 0.000 0.534 255 H N 0.794 119.881 119.070 0.029 0.000 2.562 255 H HA 0.187 4.744 4.556 0.000 0.000 0.249 255 H C -0.761 174.598 175.328 0.052 0.000 1.195 255 H CA -0.617 55.444 56.048 0.022 0.000 0.938 255 H CB 0.160 29.965 29.762 0.073 0.000 1.891 255 H HN 0.030 nan 8.280 nan 0.000 0.595 256 D N 0.764 121.214 120.400 0.084 0.000 2.455 256 D HA 0.011 4.651 4.640 0.000 0.000 0.241 256 D C -0.028 176.315 176.300 0.072 0.000 1.138 256 D CA 0.578 54.660 54.000 0.136 0.000 0.877 256 D CB 0.613 41.466 40.800 0.088 0.000 1.187 256 D HN 0.073 nan 8.370 nan 0.000 0.451 257 F N 2.851 122.837 119.950 0.061 0.000 2.388 257 F HA 0.371 4.898 4.527 0.000 0.000 0.358 257 F C 0.956 176.771 175.800 0.025 0.000 1.122 257 F CA -0.569 57.435 58.000 0.006 0.000 1.056 257 F CB 0.802 39.808 39.000 0.010 0.000 1.155 257 F HN 0.178 nan 8.300 nan 0.000 0.461 258 R N 1.235 121.805 120.500 0.118 0.000 2.733 258 R HA 0.802 5.143 4.340 0.000 0.000 0.272 258 R C -2.057 174.342 176.300 0.164 0.000 1.029 258 R CA -1.160 55.040 56.100 0.166 0.000 0.888 258 R CB 1.836 32.259 30.300 0.205 0.000 1.251 258 R HN 0.337 nan 8.270 nan 0.000 0.464 259 V N 0.905 120.943 119.914 0.206 0.000 2.417 259 V HA 0.357 4.478 4.120 0.000 0.000 0.291 259 V C -0.292 176.036 176.094 0.388 0.000 1.024 259 V CA -0.663 61.770 62.300 0.222 0.000 0.861 259 V CB 1.130 33.028 31.823 0.126 0.000 0.985 259 V HN 0.857 nan 8.190 nan 0.000 0.436 260 W N 3.183 124.561 121.300 0.129 0.000 2.402 260 W HA 0.074 4.734 4.660 0.000 0.000 0.286 260 W C 1.036 177.680 176.519 0.208 0.000 1.221 260 W CA 0.256 57.766 57.345 0.275 0.000 1.257 260 W CB -1.119 28.615 29.460 0.458 0.000 1.120 260 W HN 0.660 nan 8.180 nan 0.000 0.551 261 N N 0.187 119.030 118.700 0.238 0.000 2.395 261 N HA 0.189 4.929 4.740 0.000 0.000 0.246 261 N C 1.137 176.543 175.510 -0.175 0.000 1.246 261 N CA 0.845 53.727 53.050 -0.280 0.000 0.879 261 N CB 0.525 38.901 38.487 -0.186 0.000 1.098 261 N HN -0.031 nan 8.380 nan 0.000 0.444 262 A N 1.283 123.941 122.820 -0.271 0.000 1.968 262 A HA -0.049 4.271 4.320 0.000 0.000 0.217 262 A C 0.348 177.844 177.584 -0.147 0.000 1.169 262 A CA 1.341 53.297 52.037 -0.135 0.000 0.638 262 A CB -0.019 18.922 19.000 -0.097 0.000 0.812 262 A HN 0.702 nan 8.150 nan 0.000 0.446 263 Q N -2.160 117.529 119.800 -0.186 0.000 2.484 263 Q HA 0.629 4.969 4.340 0.000 0.000 0.285 263 Q C 0.525 176.396 176.000 -0.214 0.000 1.097 263 Q CA -0.505 55.182 55.803 -0.192 0.000 0.802 263 Q CB 1.657 30.307 28.738 -0.147 0.000 1.444 263 Q HN 0.168 nan 8.270 nan 0.000 0.429 264 L N 0.113 121.196 121.223 -0.233 0.000 2.072 264 L HA 0.139 4.479 4.340 0.000 0.000 0.205 264 L C 0.232 176.941 176.870 -0.268 0.000 1.079 264 L CA 0.906 55.616 54.840 -0.216 0.000 0.752 264 L CB 0.190 42.109 42.059 -0.233 0.000 0.906 264 L HN 0.503 nan 8.230 nan 0.000 0.436 265 I N -0.013 120.309 120.570 -0.414 0.000 2.433 265 I HA 0.462 4.632 4.170 0.000 0.000 0.292 265 I C -0.406 175.122 176.117 -0.982 0.000 1.001 265 I CA -0.353 60.533 61.300 -0.690 0.000 1.119 265 I CB 1.542 38.991 38.000 -0.918 0.000 1.289 265 I HN 0.071 nan 8.210 nan 0.000 0.438 266 R N 4.486 124.511 120.500 -0.792 0.000 2.644 266 R HA 0.460 4.800 4.340 0.000 0.000 0.257 266 R C -1.983 174.145 176.300 -0.287 0.000 1.082 266 R CA -0.627 55.166 56.100 -0.511 0.000 0.927 266 R CB 1.050 31.224 30.300 -0.211 0.000 1.258 266 R HN 0.302 nan 8.270 nan 0.000 0.459 267 Y N 1.459 121.795 120.300 0.060 0.000 2.307 267 Y HA 0.664 5.214 4.550 0.000 0.000 0.324 267 Y C 0.989 176.922 175.900 0.055 0.000 1.238 267 Y CA -0.186 57.974 58.100 0.100 0.000 1.280 267 Y CB 1.238 39.836 38.460 0.229 0.000 1.248 267 Y HN 0.753 nan 8.280 nan 0.000 0.508 268 A N 0.956 123.881 122.820 0.175 0.000 2.313 268 A HA 0.674 4.994 4.320 0.000 0.000 0.261 268 A C 0.387 177.830 177.584 -0.234 0.000 1.090 268 A CA 0.210 52.174 52.037 -0.121 0.000 0.807 268 A CB -0.168 18.658 19.000 -0.290 0.000 1.055 268 A HN 0.910 nan 8.150 nan 0.000 0.492 269 G N -0.573 107.996 108.800 -0.386 0.000 2.666 269 G HA2 0.586 4.546 3.960 0.000 0.000 0.303 269 G HA3 0.586 4.546 3.960 0.000 0.000 0.303 269 G C -1.416 173.299 174.900 -0.308 0.000 1.412 269 G CA -0.268 44.684 45.100 -0.247 0.000 0.979 269 G HN 0.530 nan 8.290 nan 0.000 0.507 270 Y N 0.145 120.496 120.300 0.085 0.000 2.425 270 Y HA 0.499 5.049 4.550 0.000 0.000 0.344 270 Y C 0.309 176.268 175.900 0.100 0.000 0.969 270 Y CA -0.960 57.209 58.100 0.115 0.000 1.052 270 Y CB 2.700 41.275 38.460 0.192 0.000 1.215 270 Y HN 0.490 nan 8.280 nan 0.000 0.451 271 Q N 3.639 123.593 119.800 0.256 0.000 2.377 271 Q HA 0.342 4.682 4.340 0.000 0.000 0.249 271 Q C -0.808 175.277 176.000 0.141 0.000 1.005 271 Q CA -0.744 55.151 55.803 0.153 0.000 0.912 271 Q CB 0.514 29.314 28.738 0.104 0.000 1.223 271 Q HN 0.534 nan 8.270 nan 0.000 0.459 272 M N 4.557 124.215 119.600 0.097 0.000 2.232 272 M HA 0.128 4.608 4.480 0.000 0.000 0.321 272 M C -1.614 174.678 176.300 -0.013 0.000 1.101 272 M CA -2.266 53.045 55.300 0.018 0.000 1.181 272 M CB -0.366 32.229 32.600 -0.008 0.000 1.432 272 M HN 0.439 nan 8.290 nan 0.000 0.457 273 P HA -0.174 nan 4.420 nan 0.000 0.217 273 P C 0.380 177.658 177.300 -0.037 0.000 1.148 273 P CA 1.360 64.428 63.100 -0.054 0.000 0.828 273 P CB -0.048 31.597 31.700 -0.091 0.000 0.783 274 D N -2.132 118.245 120.400 -0.039 0.000 2.363 274 D HA 0.082 4.722 4.640 0.000 0.000 0.226 274 D C 1.405 177.697 176.300 -0.013 0.000 1.020 274 D CA 0.734 54.718 54.000 -0.027 0.000 0.892 274 D CB -0.976 39.805 40.800 -0.031 0.000 0.900 274 D HN 0.240 nan 8.370 nan 0.000 0.531 275 G N -0.267 108.531 108.800 -0.004 0.000 2.175 275 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 275 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 275 G C 0.431 175.339 174.900 0.013 0.000 0.982 275 G CA 0.386 45.489 45.100 0.006 0.000 0.641 275 G HN 0.857 nan 8.290 nan 0.000 0.527 276 S N 0.011 115.718 115.700 0.011 0.000 2.669 276 S HA 0.803 5.273 4.470 0.000 0.000 0.270 276 S C 0.106 174.726 174.600 0.033 0.000 1.225 276 S CA -0.800 57.409 58.200 0.016 0.000 0.991 276 S CB 1.733 64.937 63.200 0.008 0.000 0.987 276 S HN 0.495 nan 8.310 nan 0.000 0.552 277 I N 1.448 122.037 120.570 0.031 0.000 2.406 277 I HA 0.452 4.622 4.170 0.000 0.000 0.290 277 I C 0.252 176.393 176.117 0.041 0.000 0.999 277 I CA -0.382 60.945 61.300 0.045 0.000 1.124 277 I CB 1.511 39.523 38.000 0.020 0.000 1.289 277 I HN 0.828 nan 8.210 nan 0.000 0.441 278 R N 3.850 124.415 120.500 0.108 0.000 2.393 278 R HA 0.657 4.997 4.340 0.000 0.000 0.310 278 R C 0.361 176.728 176.300 0.112 0.000 0.968 278 R CA 0.301 56.471 56.100 0.116 0.000 0.867 278 R CB 1.450 31.866 30.300 0.193 0.000 1.124 278 R HN 0.913 nan 8.270 nan 0.000 0.450 279 G N 2.786 111.568 108.800 -0.030 0.000 2.484 279 G HA2 -0.258 3.702 3.960 0.000 0.000 0.225 279 G HA3 -0.258 3.702 3.960 0.000 0.000 0.225 279 G C -1.182 173.510 174.900 -0.347 0.000 1.250 279 G CA -0.080 44.964 45.100 -0.093 0.000 0.926 279 G HN 0.652 nan 8.290 nan 0.000 0.581 280 D N 2.388 122.703 120.400 -0.141 0.000 2.374 280 D HA 0.412 5.052 4.640 0.000 0.000 0.240 280 D C -0.269 175.984 176.300 -0.080 0.000 1.229 280 D CA -1.512 52.404 54.000 -0.140 0.000 0.895 280 D CB 1.175 42.161 40.800 0.309 0.000 1.046 280 D HN 0.085 nan 8.370 nan 0.000 0.498 281 P HA -0.149 nan 4.420 nan 0.000 0.220 281 P C 0.806 178.118 177.300 0.020 0.000 1.144 281 P CA 0.696 63.771 63.100 -0.041 0.000 0.800 281 P CB 0.230 31.901 31.700 -0.047 0.000 0.772 282 A N -0.888 121.965 122.820 0.054 0.000 2.238 282 A HA -0.019 4.301 4.320 0.000 0.000 0.208 282 A C 1.836 179.479 177.584 0.099 0.000 1.177 282 A CA 0.744 52.833 52.037 0.086 0.000 0.804 282 A CB -1.038 18.029 19.000 0.110 0.000 0.823 282 A HN 0.113 nan 8.150 nan 0.000 0.482 283 N N -0.883 117.871 118.700 0.089 0.000 2.204 283 N HA 0.112 4.852 4.740 0.000 0.000 0.219 283 N C 1.016 176.564 175.510 0.063 0.000 1.151 283 N CA 0.299 53.408 53.050 0.099 0.000 0.867 283 N CB 0.176 38.730 38.487 0.111 0.000 1.043 283 N HN 0.043 nan 8.380 nan 0.000 0.516 284 V N 0.479 120.417 119.914 0.039 0.000 2.287 284 V HA -0.229 3.891 4.120 0.000 0.000 0.248 284 V C 2.273 178.381 176.094 0.022 0.000 1.053 284 V CA 2.025 64.336 62.300 0.019 0.000 1.027 284 V CB -0.451 31.394 31.823 0.036 0.000 0.646 284 V HN 0.500 nan 8.190 nan 0.000 0.447 285 E N -0.300 119.928 120.200 0.048 0.000 2.038 285 E HA -0.289 4.061 4.350 0.000 0.000 0.195 285 E C 2.140 178.704 176.600 -0.060 0.000 1.000 285 E CA 1.878 58.291 56.400 0.022 0.000 0.803 285 E CB -0.262 29.489 29.700 0.085 0.000 0.750 285 E HN 0.541 nan 8.360 nan 0.000 0.448 286 F N 1.322 121.163 119.950 -0.181 0.000 2.186 286 F HA -0.113 4.414 4.527 0.000 0.000 0.299 286 F C 2.301 177.972 175.800 -0.214 0.000 1.090 286 F CA 1.776 59.592 58.000 -0.306 0.000 1.307 286 F CB -0.421 38.440 39.000 -0.232 0.000 1.019 286 F HN -0.008 nan 8.300 nan 0.000 0.489 287 T N -0.248 114.248 114.554 -0.095 0.000 2.746 287 T HA -0.256 4.094 4.350 0.000 0.000 0.267 287 T C 1.764 176.394 174.700 -0.117 0.000 1.039 287 T CA 1.618 63.633 62.100 -0.142 0.000 1.142 287 T CB -0.336 68.457 68.868 -0.125 0.000 0.866 287 T HN 0.226 nan 8.240 nan 0.000 0.444 288 Q N 0.879 120.624 119.800 -0.093 0.000 2.124 288 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 288 Q C 2.096 178.015 176.000 -0.134 0.000 0.977 288 Q CA 1.150 56.919 55.803 -0.056 0.000 0.850 288 Q CB -0.768 27.950 28.738 -0.033 0.000 0.901 288 Q HN 0.441 nan 8.270 nan 0.000 0.429 289 L N -0.380 120.674 121.223 -0.280 0.000 2.083 289 L HA -0.137 4.203 4.340 0.000 0.000 0.209 289 L C 2.043 178.731 176.870 -0.303 0.000 1.083 289 L CA 1.775 56.416 54.840 -0.332 0.000 0.752 289 L CB -1.068 40.649 42.059 -0.569 0.000 0.899 289 L HN 0.375 nan 8.230 nan 0.000 0.433 290 C N -0.440 118.621 119.300 -0.398 0.000 2.446 290 C HA -0.103 4.357 4.460 0.000 0.000 0.277 290 C C 2.730 177.724 174.990 0.006 0.000 1.275 290 C CA 0.793 59.653 59.018 -0.265 0.000 1.727 290 C CB -0.864 26.649 27.740 -0.379 0.000 2.010 290 C HN 0.592 nan 8.230 nan 0.000 0.486 291 I N 1.305 121.922 120.570 0.078 0.000 2.127 291 I HA -0.227 3.943 4.170 0.000 0.000 0.241 291 I C 2.065 178.188 176.117 0.009 0.000 1.075 291 I CA 1.681 63.039 61.300 0.098 0.000 1.334 291 I CB -0.662 37.386 38.000 0.079 0.000 1.040 291 I HN 0.320 nan 8.210 nan 0.000 0.405 292 D N 0.730 121.107 120.400 -0.038 0.000 2.265 292 D HA -0.128 4.512 4.640 0.000 0.000 0.208 292 D C 1.952 178.206 176.300 -0.077 0.000 0.977 292 D CA 1.166 55.125 54.000 -0.068 0.000 0.871 292 D CB -0.110 40.632 40.800 -0.097 0.000 0.925 292 D HN 0.377 nan 8.370 nan 0.000 0.485 293 L N -0.980 120.207 121.223 -0.060 0.000 2.592 293 L HA 0.220 4.560 4.340 0.000 0.000 0.227 293 L C 1.481 178.331 176.870 -0.034 0.000 1.127 293 L CA 0.305 55.115 54.840 -0.051 0.000 0.884 293 L CB 0.285 42.310 42.059 -0.056 0.000 1.065 293 L HN 0.125 nan 8.230 nan 0.000 0.457 294 G N -1.231 107.563 108.800 -0.010 0.000 2.184 294 G HA2 -0.282 3.678 3.960 0.000 0.000 0.206 294 G HA3 -0.282 3.678 3.960 0.000 0.000 0.206 294 G C -0.168 174.761 174.900 0.047 0.000 0.995 294 G CA -0.440 44.657 45.100 -0.005 0.000 0.651 294 G HN 0.250 nan 8.290 nan 0.000 0.511 295 W N 3.311 124.543 121.300 -0.114 0.000 2.190 295 W HA 0.641 5.302 4.660 0.000 0.000 0.330 295 W C 0.077 176.547 176.519 -0.082 0.000 1.299 295 W CA -0.590 56.694 57.345 -0.101 0.000 1.215 295 W CB 0.725 30.122 29.460 -0.106 0.000 1.147 295 W HN -0.095 nan 8.180 nan 0.000 0.563 296 K N 8.161 128.102 120.400 -0.765 0.000 2.263 296 K HA 0.220 4.541 4.320 0.000 0.000 0.282 296 K C -2.287 173.549 176.600 -1.272 0.000 1.089 296 K CA -2.015 53.819 56.287 -0.754 0.000 0.907 296 K CB 0.151 32.362 32.500 -0.483 0.000 1.148 296 K HN 0.328 nan 8.250 nan 0.000 0.470 297 P HA 0.071 nan 4.420 nan 0.000 0.264 297 P C -0.285 176.419 177.300 -0.993 0.000 1.193 297 P CA -0.039 62.399 63.100 -1.104 0.000 0.763 297 P CB 0.715 31.807 31.700 -1.012 0.000 0.810 298 K N 1.730 121.687 120.400 -0.738 0.000 2.358 298 K HA 0.076 4.396 4.320 0.000 0.000 0.197 298 K C -0.136 176.283 176.600 -0.301 0.000 1.025 298 K CA -0.170 55.900 56.287 -0.363 0.000 1.104 298 K CB -0.345 32.092 32.500 -0.105 0.000 0.855 298 K HN 0.296 nan 8.250 nan 0.000 0.531 299 Y N -0.002 119.880 120.300 -0.696 0.000 3.515 299 Y HA -0.296 4.254 4.550 0.000 0.000 0.214 299 Y C 0.894 176.655 175.900 -0.231 0.000 1.166 299 Y CA 0.587 58.197 58.100 -0.816 0.000 1.435 299 Y CB -2.240 35.901 38.460 -0.531 0.000 1.414 299 Y HN 0.201 nan 8.280 nan 0.000 0.608 300 G N -0.489 108.383 108.800 0.120 0.000 2.537 300 G HA2 0.455 4.415 3.960 0.000 0.000 0.297 300 G HA3 0.455 4.415 3.960 0.000 0.000 0.297 300 G C 0.715 175.730 174.900 0.191 0.000 1.310 300 G CA -0.525 44.671 45.100 0.160 0.000 1.027 300 G HN 0.309 nan 8.290 nan 0.000 0.505 301 R N -1.533 118.979 120.500 0.021 0.000 2.223 301 R HA 0.176 4.516 4.340 0.000 0.000 0.198 301 R C -0.092 175.835 176.300 -0.622 0.000 0.984 301 R CA 0.486 56.431 56.100 -0.258 0.000 1.018 301 R CB 0.044 30.102 30.300 -0.404 0.000 0.945 301 R HN 0.374 nan 8.270 nan 0.000 0.479 302 F N 0.868 120.766 119.950 -0.086 0.000 2.566 302 F HA 0.284 4.811 4.527 0.000 0.000 0.347 302 F C -1.062 174.625 175.800 -0.189 0.000 1.515 302 F CA -1.183 56.452 58.000 -0.608 0.000 1.103 302 F CB 0.787 39.250 39.000 -0.895 0.000 1.385 302 F HN -0.286 nan 8.300 nan 0.000 0.560 303 D N 1.410 121.969 120.400 0.264 0.000 2.249 303 D HA 0.248 4.888 4.640 0.000 0.000 0.246 303 D C 0.098 176.672 176.300 0.457 0.000 1.114 303 D CA -0.042 54.197 54.000 0.399 0.000 0.854 303 D CB 2.613 43.715 40.800 0.504 0.000 1.132 303 D HN -0.052 nan 8.370 nan 0.000 0.461 304 V N 3.128 123.272 119.914 0.384 0.000 2.479 304 V HA 0.041 4.161 4.120 0.000 0.000 0.281 304 V C 0.891 176.979 176.094 -0.010 0.000 1.031 304 V CA -0.532 61.874 62.300 0.177 0.000 1.038 304 V CB 0.974 32.852 31.823 0.093 0.000 0.981 304 V HN 0.351 nan 8.190 nan 0.000 0.478 305 V N 5.465 125.277 119.914 -0.171 0.000 3.051 305 V HA 0.497 4.617 4.120 0.000 0.000 0.306 305 V C -1.700 174.145 176.094 -0.416 0.000 1.083 305 V CA -1.435 60.567 62.300 -0.497 0.000 1.104 305 V CB 0.564 32.203 31.823 -0.307 0.000 1.027 305 V HN 0.761 nan 8.190 nan 0.000 0.483 306 P HA 0.362 nan 4.420 nan 0.000 0.276 306 P C -0.683 176.537 177.300 -0.133 0.000 1.252 306 P CA -0.638 62.256 63.100 -0.345 0.000 0.802 306 P CB 0.989 32.396 31.700 -0.487 0.000 1.035 307 L N 0.791 122.009 121.223 -0.008 0.000 2.331 307 L HA 0.239 4.579 4.340 0.000 0.000 0.278 307 L C 0.176 177.083 176.870 0.061 0.000 1.106 307 L CA -0.756 54.133 54.840 0.082 0.000 0.824 307 L CB 0.986 43.146 42.059 0.169 0.000 1.142 307 L HN 0.092 nan 8.230 nan 0.000 0.443 308 V N 5.814 125.779 119.914 0.086 0.000 2.294 308 V HA 0.329 4.449 4.120 0.000 0.000 0.272 308 V C 0.150 176.161 176.094 -0.139 0.000 1.027 308 V CA -0.325 61.933 62.300 -0.071 0.000 0.823 308 V CB 1.061 32.873 31.823 -0.019 0.000 1.030 308 V HN 0.497 nan 8.190 nan 0.000 0.457 309 L N 4.693 125.840 121.223 -0.127 0.000 2.295 309 L HA 0.593 4.933 4.340 0.000 0.000 0.285 309 L C -0.013 176.685 176.870 -0.288 0.000 1.035 309 L CA -0.282 54.479 54.840 -0.131 0.000 0.806 309 L CB 1.720 43.787 42.059 0.012 0.000 1.214 309 L HN 0.598 nan 8.230 nan 0.000 0.426 310 Q N 2.928 122.555 119.800 -0.289 0.000 2.348 310 Q HA 0.663 5.003 4.340 0.000 0.000 0.265 310 Q C -1.301 174.509 176.000 -0.316 0.000 0.998 310 Q CA -0.610 55.009 55.803 -0.307 0.000 0.831 310 Q CB 1.990 30.643 28.738 -0.142 0.000 1.251 310 Q HN 0.767 nan 8.270 nan 0.000 0.456 311 A N 4.114 126.702 122.820 -0.386 0.000 2.318 311 A HA 0.409 4.729 4.320 0.000 0.000 0.324 311 A C 0.062 177.170 177.584 -0.794 0.000 1.170 311 A CA -0.444 51.179 52.037 -0.691 0.000 0.810 311 A CB 0.780 19.558 19.000 -0.369 0.000 1.198 311 A HN 1.031 nan 8.150 nan 0.000 0.484 312 N N 0.888 118.647 118.700 -1.569 0.000 2.716 312 N HA -0.190 4.550 4.740 0.000 0.000 0.250 312 N C 1.029 176.430 175.510 -0.181 0.000 1.033 312 N CA 2.394 55.037 53.050 -0.679 0.000 0.727 312 N CB -1.079 37.246 38.487 -0.271 0.000 0.950 312 N HN 2.274 nan 8.380 nan 0.000 0.541 313 G N -1.592 107.085 108.800 -0.205 0.000 2.189 313 G HA2 -0.396 3.564 3.960 0.000 0.000 0.267 313 G HA3 -0.396 3.564 3.960 0.000 0.000 0.267 313 G C 0.471 175.353 174.900 -0.030 0.000 0.975 313 G CA 0.772 45.828 45.100 -0.073 0.000 0.644 313 G HN 0.683 nan 8.290 nan 0.000 0.537 314 R N 0.446 120.893 120.500 -0.089 0.000 2.649 314 R HA 0.366 4.706 4.340 0.000 0.000 0.270 314 R C -0.036 176.201 176.300 -0.105 0.000 1.105 314 R CA -0.570 55.496 56.100 -0.057 0.000 1.193 314 R CB 0.253 30.503 30.300 -0.083 0.000 1.120 314 R HN 0.179 nan 8.270 nan 0.000 0.561 315 D N 2.374 122.727 120.400 -0.079 0.000 2.423 315 D HA 0.048 4.688 4.640 0.000 0.000 0.238 315 D C -1.949 174.110 176.300 -0.402 0.000 1.142 315 D CA -0.816 53.040 54.000 -0.241 0.000 0.884 315 D CB 0.294 41.082 40.800 -0.019 0.000 1.199 315 D HN 0.250 nan 8.370 nan 0.000 0.438 316 P HA 0.122 nan 4.420 nan 0.000 0.271 316 P C -0.639 176.411 177.300 -0.416 0.000 1.218 316 P CA -0.083 62.566 63.100 -0.750 0.000 0.780 316 P CB 1.127 31.947 31.700 -1.467 0.000 0.901 317 E N 1.172 121.178 120.200 -0.323 0.000 2.248 317 E HA 0.407 4.757 4.350 0.000 0.000 0.267 317 E C -0.574 175.799 176.600 -0.379 0.000 0.877 317 E CA -0.931 55.285 56.400 -0.307 0.000 0.759 317 E CB 1.632 31.190 29.700 -0.238 0.000 1.182 317 E HN 0.404 nan 8.360 nan 0.000 0.418 318 L N 3.470 124.397 121.223 -0.494 0.000 2.326 318 L HA 0.441 4.781 4.340 0.000 0.000 0.278 318 L C -0.764 175.641 176.870 -0.774 0.000 1.092 318 L CA -0.098 54.478 54.840 -0.440 0.000 0.810 318 L CB 0.257 42.143 42.059 -0.287 0.000 1.153 318 L HN 0.451 nan 8.230 nan 0.000 0.439 319 F N 0.567 120.342 119.950 -0.291 0.000 2.574 319 F HA 0.344 4.871 4.527 0.000 0.000 0.313 319 F C -0.051 175.565 175.800 -0.307 0.000 1.130 319 F CA -0.739 56.960 58.000 -0.503 0.000 0.936 319 F CB 1.854 40.292 39.000 -0.937 0.000 1.219 319 F HN 0.385 nan 8.300 nan 0.000 0.445 320 E N 3.613 123.776 120.200 -0.061 0.000 2.197 320 E HA 0.463 4.813 4.350 0.000 0.000 0.281 320 E C -0.580 176.165 176.600 0.242 0.000 0.995 320 E CA -0.675 55.770 56.400 0.076 0.000 0.808 320 E CB 1.949 31.715 29.700 0.109 0.000 1.093 320 E HN 0.449 nan 8.360 nan 0.000 0.394 321 I N 4.541 125.259 120.570 0.246 0.000 2.556 321 I HA 0.066 4.236 4.170 0.000 0.000 0.284 321 I C -1.987 174.246 176.117 0.193 0.000 1.114 321 I CA -1.787 59.672 61.300 0.265 0.000 1.418 321 I CB 0.052 38.122 38.000 0.116 0.000 1.394 321 I HN 0.205 nan 8.210 nan 0.000 0.552 322 P HA 0.068 nan 4.420 nan 0.000 0.265 322 P C -2.063 175.292 177.300 0.092 0.000 1.193 322 P CA -0.870 62.309 63.100 0.132 0.000 0.765 322 P CB 0.155 31.916 31.700 0.102 0.000 0.823 323 P HA -0.206 nan 4.420 nan 0.000 0.216 323 P C 0.982 178.318 177.300 0.060 0.000 1.150 323 P CA 1.438 64.587 63.100 0.081 0.000 0.837 323 P CB -0.220 31.530 31.700 0.084 0.000 0.786 324 D N -0.558 119.873 120.400 0.051 0.000 2.309 324 D HA -0.140 4.500 4.640 0.000 0.000 0.212 324 D C 1.598 177.914 176.300 0.027 0.000 0.968 324 D CA 0.926 54.947 54.000 0.036 0.000 0.882 324 D CB -0.677 40.141 40.800 0.031 0.000 0.918 324 D HN 0.273 nan 8.370 nan 0.000 0.503 325 L N 0.409 121.648 121.223 0.027 0.000 2.529 325 L HA 0.100 4.440 4.340 0.000 0.000 0.223 325 L C 0.587 177.468 176.870 0.018 0.000 1.113 325 L CA -0.004 54.845 54.840 0.014 0.000 0.861 325 L CB 0.677 42.733 42.059 -0.005 0.000 1.012 325 L HN -0.158 nan 8.230 nan 0.000 0.461 326 V N 2.435 122.365 119.914 0.028 0.000 2.299 326 V HA 0.104 4.224 4.120 0.000 0.000 0.255 326 V C 0.135 176.259 176.094 0.050 0.000 1.100 326 V CA -0.460 61.859 62.300 0.031 0.000 0.938 326 V CB 0.904 32.748 31.823 0.034 0.000 1.139 326 V HN 0.067 nan 8.190 nan 0.000 0.490 327 L N 5.654 126.908 121.223 0.051 0.000 2.410 327 L HA 0.383 4.723 4.340 0.000 0.000 0.273 327 L C 0.218 177.122 176.870 0.057 0.000 1.152 327 L CA 0.752 55.617 54.840 0.041 0.000 0.855 327 L CB 0.329 42.407 42.059 0.032 0.000 1.129 327 L HN 0.634 nan 8.230 nan 0.000 0.463 328 E N 3.443 123.656 120.200 0.021 0.000 2.312 328 E HA 0.586 4.936 4.350 0.000 0.000 0.267 328 E C -1.429 175.119 176.600 -0.087 0.000 0.894 328 E CA -1.022 55.386 56.400 0.013 0.000 0.773 328 E CB 2.457 32.187 29.700 0.050 0.000 1.241 328 E HN 0.380 nan 8.360 nan 0.000 0.432 329 V N 1.529 121.361 119.914 -0.138 0.000 2.448 329 V HA 0.518 4.638 4.120 0.000 0.000 0.295 329 V C -0.256 175.786 176.094 -0.087 0.000 1.025 329 V CA -0.757 61.405 62.300 -0.229 0.000 0.859 329 V CB 1.423 32.885 31.823 -0.603 0.000 0.988 329 V HN 0.790 nan 8.190 nan 0.000 0.431 330 A N 6.709 129.492 122.820 -0.061 0.000 2.331 330 A HA 0.766 5.086 4.320 0.000 0.000 0.283 330 A C -0.063 177.556 177.584 0.057 0.000 1.142 330 A CA -0.515 51.518 52.037 -0.007 0.000 0.812 330 A CB 0.420 19.417 19.000 -0.005 0.000 1.074 330 A HN 0.707 nan 8.150 nan 0.000 0.497 331 M N 2.313 121.994 119.600 0.135 0.000 2.146 331 M HA 0.372 4.852 4.480 0.000 0.000 0.357 331 M C -0.012 176.459 176.300 0.286 0.000 1.261 331 M CA 0.554 55.999 55.300 0.242 0.000 1.106 331 M CB 0.187 33.023 32.600 0.394 0.000 1.612 331 M HN 0.765 nan 8.290 nan 0.000 0.470 332 E N 0.821 121.143 120.200 0.203 0.000 2.393 332 E HA 0.409 4.759 4.350 0.000 0.000 0.273 332 E C -1.206 175.339 176.600 -0.092 0.000 0.918 332 E CA -0.786 55.710 56.400 0.160 0.000 0.773 332 E CB 2.825 32.609 29.700 0.140 0.000 1.275 332 E HN 0.539 nan 8.360 nan 0.000 0.451 333 H N 2.501 121.373 119.070 -0.330 0.000 2.469 333 H HA 0.227 4.783 4.556 0.000 0.000 0.342 333 H C -1.911 173.075 175.328 -0.569 0.000 1.115 333 H CA -2.325 53.369 56.048 -0.591 0.000 1.204 333 H CB 1.914 31.249 29.762 -0.712 0.000 1.492 333 H HN 0.304 nan 8.280 nan 0.000 0.499 334 P HA -0.067 nan 4.420 nan 0.000 0.228 334 P C 0.278 177.372 177.300 -0.343 0.000 1.151 334 P CA 1.122 63.740 63.100 -0.804 0.000 0.770 334 P CB 0.854 31.997 31.700 -0.928 0.000 0.786 335 K N -1.367 118.947 120.400 -0.143 0.000 2.431 335 K HA 0.121 4.442 4.320 0.000 0.000 0.213 335 K C 0.585 177.077 176.600 -0.181 0.000 1.258 335 K CA 0.010 56.184 56.287 -0.188 0.000 0.845 335 K CB -0.046 32.244 32.500 -0.351 0.000 1.498 335 K HN 0.042 nan 8.250 nan 0.000 0.451 336 Y N 3.285 123.430 120.300 -0.258 0.000 2.730 336 Y HA -0.035 4.515 4.550 0.000 0.000 0.354 336 Y C 0.924 176.469 175.900 -0.591 0.000 1.139 336 Y CA -0.380 57.302 58.100 -0.697 0.000 1.516 336 Y CB 0.020 37.598 38.460 -1.471 0.000 1.204 336 Y HN 0.209 nan 8.280 nan 0.000 0.520 337 E N 3.643 123.750 120.200 -0.155 0.000 2.268 337 E HA -0.176 4.174 4.350 0.000 0.000 0.195 337 E C 1.466 178.083 176.600 0.028 0.000 0.995 337 E CA 0.925 57.307 56.400 -0.030 0.000 0.836 337 E CB -0.075 29.656 29.700 0.052 0.000 0.763 337 E HN 0.867 nan 8.360 nan 0.000 0.491 338 W N -0.054 121.346 121.300 0.166 0.000 2.525 338 W HA -0.074 4.586 4.660 0.000 0.000 0.259 338 W C 1.328 177.914 176.519 0.112 0.000 1.253 338 W CA -0.103 57.302 57.345 0.099 0.000 1.262 338 W CB -0.892 28.589 29.460 0.035 0.000 1.122 338 W HN -0.019 nan 8.180 nan 0.000 0.607 339 F N 3.435 123.217 119.950 -0.280 0.000 2.095 339 F HA -0.275 4.252 4.527 0.000 0.000 0.298 339 F C 2.956 178.784 175.800 0.046 0.000 1.104 339 F CA 3.319 61.226 58.000 -0.155 0.000 1.232 339 F CB -0.361 38.462 39.000 -0.294 0.000 0.987 339 F HN -0.151 nan 8.300 nan 0.000 0.475 340 R N 0.400 121.039 120.500 0.230 0.000 2.249 340 R HA -0.159 4.181 4.340 0.000 0.000 0.230 340 R C 1.542 177.904 176.300 0.104 0.000 1.121 340 R CA 1.849 58.049 56.100 0.167 0.000 0.997 340 R CB -0.999 29.381 30.300 0.134 0.000 0.867 340 R HN 0.359 nan 8.270 nan 0.000 0.465 341 E N 0.968 121.238 120.200 0.116 0.000 2.418 341 E HA -0.055 4.296 4.350 0.000 0.000 0.197 341 E C 1.589 178.218 176.600 0.050 0.000 1.026 341 E CA 0.595 57.053 56.400 0.096 0.000 0.862 341 E CB 0.007 29.789 29.700 0.137 0.000 0.799 341 E HN 0.438 nan 8.360 nan 0.000 0.518 342 L N 0.577 121.795 121.223 -0.010 0.000 2.395 342 L HA -0.038 4.302 4.340 0.000 0.000 0.218 342 L C 0.292 177.161 176.870 -0.001 0.000 1.130 342 L CA 0.420 55.220 54.840 -0.067 0.000 0.826 342 L CB -0.225 41.674 42.059 -0.266 0.000 0.941 342 L HN 0.086 nan 8.230 nan 0.000 0.451 343 E N 0.792 121.010 120.200 0.030 0.000 2.271 343 E HA -0.209 4.141 4.350 0.000 0.000 0.223 343 E C -0.530 176.126 176.600 0.094 0.000 1.223 343 E CA 0.087 56.532 56.400 0.074 0.000 0.704 343 E CB -1.640 28.125 29.700 0.108 0.000 1.194 343 E HN 0.424 nan 8.360 nan 0.000 0.375 344 L N 0.659 121.895 121.223 0.022 0.000 2.344 344 L HA 0.607 4.947 4.340 0.000 0.000 0.272 344 L C 0.491 177.290 176.870 -0.118 0.000 1.035 344 L CA -0.389 54.431 54.840 -0.034 0.000 0.807 344 L CB 1.286 43.256 42.059 -0.148 0.000 1.237 344 L HN 0.144 nan 8.230 nan 0.000 0.442 345 K N 0.427 120.612 120.400 -0.358 0.000 2.578 345 K HA 0.540 4.860 4.320 0.000 0.000 0.287 345 K C -2.007 174.625 176.600 0.054 0.000 1.010 345 K CA -1.059 55.113 56.287 -0.192 0.000 0.889 345 K CB 2.350 34.643 32.500 -0.346 0.000 1.514 345 K HN 0.566 nan 8.250 nan 0.000 0.424 346 W N 1.731 122.995 121.300 -0.059 0.000 3.137 346 W HA 0.324 4.984 4.660 0.000 0.000 0.324 346 W C -1.312 175.205 176.519 -0.003 0.000 1.253 346 W CA -0.803 56.530 57.345 -0.020 0.000 1.183 346 W CB 1.608 30.951 29.460 -0.195 0.000 1.424 346 W HN 0.696 nan 8.180 nan 0.000 0.566 347 Y N 1.027 121.183 120.300 -0.240 0.000 2.326 347 Y HA 0.513 5.063 4.550 0.000 0.000 0.333 347 Y C 0.816 176.895 175.900 0.299 0.000 1.240 347 Y CA 0.135 58.208 58.100 -0.046 0.000 1.365 347 Y CB 0.204 38.524 38.460 -0.232 0.000 1.289 347 Y HN 0.339 nan 8.280 nan 0.000 0.548 348 A N 2.278 125.349 122.820 0.418 0.000 2.123 348 A HA 0.122 4.442 4.320 0.000 0.000 0.214 348 A C 0.391 178.358 177.584 0.638 0.000 1.152 348 A CA 0.120 52.483 52.037 0.542 0.000 0.728 348 A CB -0.219 18.940 19.000 0.264 0.000 0.814 348 A HN 0.668 nan 8.150 nan 0.000 0.464 349 L N 2.150 123.679 121.223 0.511 0.000 2.264 349 L HA 0.410 4.750 4.340 0.000 0.000 0.287 349 L C -2.547 174.463 176.870 0.233 0.000 1.039 349 L CA -2.157 52.874 54.840 0.318 0.000 0.829 349 L CB 1.490 43.647 42.059 0.164 0.000 1.211 349 L HN -0.033 nan 8.230 nan 0.000 0.427 350 P HA 0.371 nan 4.420 nan 0.000 0.291 350 P C -1.463 175.718 177.300 -0.198 0.000 1.340 350 P CA -0.331 62.591 63.100 -0.297 0.000 0.799 350 P CB 1.450 32.558 31.700 -0.986 0.000 0.917 351 A N 4.202 126.913 122.820 -0.182 0.000 2.353 351 A HA 0.487 4.808 4.320 0.000 0.000 0.299 351 A C -0.523 176.834 177.584 -0.378 0.000 1.089 351 A CA -0.693 51.173 52.037 -0.285 0.000 0.736 351 A CB 1.301 20.136 19.000 -0.276 0.000 1.195 351 A HN 0.301 nan 8.150 nan 0.000 0.447 352 V N 2.383 121.914 119.914 -0.639 0.000 2.432 352 V HA 0.450 4.570 4.120 0.000 0.000 0.271 352 V C 1.097 176.755 176.094 -0.726 0.000 1.046 352 V CA 0.773 62.657 62.300 -0.694 0.000 0.945 352 V CB 1.034 32.314 31.823 -0.905 0.000 0.992 352 V HN 1.146 nan 8.190 nan 0.000 0.471 353 A N 4.270 126.864 122.820 -0.377 0.000 2.382 353 A HA 0.172 4.492 4.320 0.000 0.000 0.228 353 A C 1.191 178.723 177.584 -0.087 0.000 1.217 353 A CA 0.234 52.136 52.037 -0.225 0.000 0.923 353 A CB -0.011 18.905 19.000 -0.140 0.000 0.979 353 A HN 0.801 nan 8.150 nan 0.000 0.515 354 N N -0.637 118.016 118.700 -0.079 0.000 2.282 354 N HA 0.252 4.993 4.740 0.000 0.000 0.240 354 N C -0.078 175.472 175.510 0.067 0.000 1.182 354 N CA -0.148 52.911 53.050 0.015 0.000 0.874 354 N CB -0.243 38.248 38.487 0.006 0.000 1.126 354 N HN 0.344 nan 8.380 nan 0.000 0.516 355 M N 0.325 119.972 119.600 0.077 0.000 2.513 355 M HA 0.419 4.899 4.480 0.000 0.000 0.291 355 M C -0.579 175.857 176.300 0.228 0.000 1.190 355 M CA -0.932 54.468 55.300 0.168 0.000 0.960 355 M CB 1.846 34.554 32.600 0.179 0.000 1.517 355 M HN 0.073 nan 8.290 nan 0.000 0.499 356 L N 1.791 123.180 121.223 0.276 0.000 2.362 356 L HA 0.545 4.885 4.340 0.000 0.000 0.275 356 L C -1.598 175.486 176.870 0.357 0.000 0.998 356 L CA -1.003 54.013 54.840 0.294 0.000 0.820 356 L CB 1.571 43.765 42.059 0.224 0.000 1.270 356 L HN 0.551 nan 8.230 nan 0.000 0.415 357 L N 4.904 126.331 121.223 0.340 0.000 2.265 357 L HA 0.450 4.790 4.340 0.000 0.000 0.288 357 L C -0.386 176.624 176.870 0.234 0.000 1.058 357 L CA 0.410 55.376 54.840 0.208 0.000 0.809 357 L CB 0.995 43.127 42.059 0.121 0.000 1.179 357 L HN 0.625 nan 8.230 nan 0.000 0.429 358 E N 5.003 125.312 120.200 0.181 0.000 2.151 358 E HA 0.467 4.817 4.350 0.000 0.000 0.275 358 E C -1.867 174.775 176.600 0.070 0.000 0.936 358 E CA -0.386 56.127 56.400 0.188 0.000 0.777 358 E CB 1.818 31.718 29.700 0.333 0.000 1.108 358 E HN 0.504 nan 8.360 nan 0.000 0.401 359 V N 3.209 123.139 119.914 0.026 0.000 2.711 359 V HA 0.510 4.630 4.120 0.000 0.000 0.304 359 V C 0.366 176.365 176.094 -0.157 0.000 1.097 359 V CA 0.433 62.640 62.300 -0.156 0.000 0.906 359 V CB 1.388 32.999 31.823 -0.354 0.000 1.015 359 V HN 0.859 nan 8.190 nan 0.000 0.427 360 G N 4.396 113.147 108.800 -0.082 0.000 2.416 360 G HA2 0.056 4.016 3.960 0.000 0.000 0.301 360 G HA3 0.056 4.016 3.960 0.000 0.000 0.301 360 G C 1.567 176.593 174.900 0.210 0.000 0.985 360 G CA 1.443 46.644 45.100 0.168 0.000 0.934 360 G HN 2.732 nan 8.290 nan 0.000 0.513 361 G N -1.992 106.881 108.800 0.120 0.000 2.253 361 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 361 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 361 G C 0.568 175.499 174.900 0.052 0.000 0.998 361 G CA 0.518 45.679 45.100 0.102 0.000 0.621 361 G HN 1.263 nan 8.290 nan 0.000 0.524 362 L N 0.749 121.979 121.223 0.012 0.000 2.395 362 L HA 0.581 4.921 4.340 0.000 0.000 0.269 362 L C 0.419 177.223 176.870 -0.110 0.000 1.133 362 L CA -0.234 54.524 54.840 -0.137 0.000 0.812 362 L CB 0.954 42.852 42.059 -0.269 0.000 1.125 362 L HN 0.186 nan 8.230 nan 0.000 0.452 363 E N 2.242 122.298 120.200 -0.240 0.000 2.191 363 E HA 0.384 4.734 4.350 0.000 0.000 0.263 363 E C -1.562 174.893 176.600 -0.243 0.000 0.881 363 E CA -0.446 55.885 56.400 -0.115 0.000 0.757 363 E CB 1.801 31.455 29.700 -0.076 0.000 1.147 363 E HN 0.253 nan 8.360 nan 0.000 0.414 364 F N 3.799 123.763 119.950 0.025 0.000 2.325 364 F HA 0.291 4.818 4.527 0.000 0.000 0.369 364 F C -1.704 174.166 175.800 0.116 0.000 1.095 364 F CA -2.256 55.779 58.000 0.059 0.000 1.082 364 F CB 1.352 40.375 39.000 0.039 0.000 1.289 364 F HN 0.353 nan 8.300 nan 0.000 0.462 365 P HA 0.064 nan 4.420 nan 0.000 0.237 365 P C 0.525 177.984 177.300 0.265 0.000 1.178 365 P CA 0.552 63.782 63.100 0.216 0.000 0.766 365 P CB 0.550 32.342 31.700 0.153 0.000 0.876 366 G N 0.214 109.228 108.800 0.356 0.000 2.814 366 G HA2 0.466 4.426 3.960 0.000 0.000 0.300 366 G HA3 0.466 4.426 3.960 0.000 0.000 0.300 366 G C -0.545 174.630 174.900 0.458 0.000 1.406 366 G CA -0.447 44.919 45.100 0.443 0.000 1.041 366 G HN 0.222 nan 8.290 nan 0.000 0.532 367 C N 1.576 121.070 119.300 0.323 0.000 3.173 367 C HA 0.458 4.918 4.460 0.000 0.000 0.209 367 C C -2.474 172.619 174.990 0.172 0.000 1.229 367 C CA -2.049 57.096 59.018 0.212 0.000 1.109 367 C CB 0.458 28.331 27.740 0.222 0.000 1.833 367 C HN 0.508 nan 8.230 nan 0.000 0.626 368 P HA 0.350 nan 4.420 nan 0.000 0.268 368 P C -0.584 176.715 177.300 -0.001 0.000 1.204 368 P CA 0.936 63.984 63.100 -0.088 0.000 0.768 368 P CB 0.529 32.188 31.700 -0.069 0.000 0.842 369 F N 0.420 120.297 119.950 -0.121 0.000 2.629 369 F HA 0.690 5.217 4.527 0.000 0.000 0.316 369 F C -0.632 175.062 175.800 -0.177 0.000 1.081 369 F CA -1.167 56.759 58.000 -0.122 0.000 0.954 369 F CB 1.666 40.451 39.000 -0.359 0.000 1.337 369 F HN 0.353 nan 8.300 nan 0.000 0.474 370 N N -0.228 118.545 118.700 0.122 0.000 2.525 370 N HA 0.753 5.493 4.740 0.000 0.000 0.270 370 N C -1.231 174.231 175.510 -0.081 0.000 1.321 370 N CA -0.436 52.610 53.050 -0.008 0.000 0.797 370 N CB 2.006 40.519 38.487 0.044 0.000 1.529 370 N HN 1.095 nan 8.380 nan 0.000 0.491 371 G N -0.945 107.769 108.800 -0.144 0.000 3.107 371 G HA2 0.666 4.626 3.960 0.000 0.000 0.233 371 G HA3 0.666 4.626 3.960 0.000 0.000 0.233 371 G C -1.858 173.012 174.900 -0.049 0.000 1.168 371 G CA -0.760 44.182 45.100 -0.263 0.000 0.801 371 G HN 0.704 nan 8.290 nan 0.000 0.605 372 W N -1.669 119.631 121.300 0.001 0.000 2.820 372 W HA 0.820 5.480 4.660 0.000 0.000 0.350 372 W C -1.353 175.157 176.519 -0.015 0.000 1.116 372 W CA -2.078 55.283 57.345 0.028 0.000 1.146 372 W CB 0.422 29.937 29.460 0.092 0.000 1.433 372 W HN 0.417 nan 8.180 nan 0.000 0.561 373 Y N 2.182 122.658 120.300 0.292 0.000 2.379 373 Y HA 0.242 4.792 4.550 0.000 0.000 0.337 373 Y C 0.721 176.655 175.900 0.056 0.000 1.238 373 Y CA -0.369 57.776 58.100 0.075 0.000 1.405 373 Y CB 1.035 39.432 38.460 -0.106 0.000 1.310 373 Y HN 0.398 nan 8.280 nan 0.000 0.569 374 M N 2.283 122.015 119.600 0.220 0.000 2.205 374 M HA 0.355 4.835 4.480 0.000 0.000 0.344 374 M C 1.116 177.407 176.300 -0.014 0.000 1.085 374 M CA -0.122 55.237 55.300 0.099 0.000 1.001 374 M CB 1.335 33.973 32.600 0.063 0.000 1.626 374 M HN 0.857 nan 8.290 nan 0.000 0.442 375 G N 1.568 110.316 108.800 -0.086 0.000 2.556 375 G HA2 -0.325 3.635 3.960 0.000 0.000 0.220 375 G HA3 -0.325 3.635 3.960 0.000 0.000 0.220 375 G C 1.138 175.901 174.900 -0.227 0.000 1.156 375 G CA 1.891 46.874 45.100 -0.196 0.000 0.766 375 G HN 0.873 nan 8.290 nan 0.000 0.583 376 T N -0.885 113.562 114.554 -0.178 0.000 2.929 376 T HA -0.025 4.325 4.350 0.000 0.000 0.271 376 T C 1.919 176.470 174.700 -0.248 0.000 1.085 376 T CA 1.618 63.572 62.100 -0.243 0.000 1.125 376 T CB -0.261 68.418 68.868 -0.315 0.000 0.874 376 T HN 0.547 nan 8.240 nan 0.000 0.494 377 E N 0.878 120.955 120.200 -0.203 0.000 2.077 377 E HA -0.042 4.308 4.350 0.000 0.000 0.193 377 E C 2.060 178.416 176.600 -0.406 0.000 0.989 377 E CA 1.351 57.641 56.400 -0.183 0.000 0.800 377 E CB -0.263 29.468 29.700 0.052 0.000 0.746 377 E HN 0.604 nan 8.360 nan 0.000 0.452 378 I N 0.230 120.417 120.570 -0.639 0.000 2.385 378 I HA -0.043 4.127 4.170 0.000 0.000 0.244 378 I C 2.610 178.147 176.117 -0.967 0.000 1.089 378 I CA 0.824 61.459 61.300 -1.108 0.000 1.410 378 I CB -0.508 36.712 38.000 -1.301 0.000 1.117 378 I HN 0.090 nan 8.210 nan 0.000 0.429 379 G N 0.776 109.245 108.800 -0.552 0.000 2.418 379 G HA2 -0.151 3.810 3.960 0.000 0.000 0.217 379 G HA3 -0.151 3.810 3.960 0.000 0.000 0.217 379 G C 1.618 176.446 174.900 -0.121 0.000 1.158 379 G CA 1.142 46.107 45.100 -0.225 0.000 0.771 379 G HN 0.221 nan 8.290 nan 0.000 0.545 380 V N 0.365 120.166 119.914 -0.188 0.000 2.403 380 V HA 0.043 4.163 4.120 0.000 0.000 0.239 380 V C 2.850 178.873 176.094 -0.118 0.000 1.041 380 V CA 1.132 63.354 62.300 -0.129 0.000 1.051 380 V CB -0.321 31.402 31.823 -0.167 0.000 0.704 380 V HN 0.137 nan 8.190 nan 0.000 0.472 381 R N 0.702 121.096 120.500 -0.176 0.000 2.055 381 R HA -0.042 4.299 4.340 0.000 0.000 0.228 381 R C 1.967 178.206 176.300 -0.102 0.000 1.143 381 R CA 1.531 57.553 56.100 -0.130 0.000 0.945 381 R CB -1.197 29.020 30.300 -0.139 0.000 0.841 381 R HN 0.485 nan 8.270 nan 0.000 0.429 382 D N 0.343 120.581 120.400 -0.271 0.000 2.117 382 D HA -0.121 4.519 4.640 0.000 0.000 0.197 382 D C 1.823 178.178 176.300 0.091 0.000 0.987 382 D CA 1.112 54.956 54.000 -0.259 0.000 0.829 382 D CB -0.115 40.042 40.800 -1.071 0.000 0.961 382 D HN 0.100 nan 8.370 nan 0.000 0.460 383 F N 0.112 120.001 119.950 -0.102 0.000 2.387 383 F HA 0.059 4.586 4.527 0.000 0.000 0.294 383 F C 2.295 178.147 175.800 0.088 0.000 1.093 383 F CA -0.296 57.725 58.000 0.036 0.000 1.420 383 F CB -0.554 38.449 39.000 0.004 0.000 1.086 383 F HN 0.022 nan 8.300 nan 0.000 0.531 384 C N -1.247 118.181 119.300 0.213 0.000 3.065 384 C HA 0.211 4.671 4.460 0.000 0.000 0.285 384 C C 0.415 175.455 174.990 0.084 0.000 1.257 384 C CA -0.654 58.445 59.018 0.134 0.000 1.691 384 C CB -0.537 27.250 27.740 0.079 0.000 2.089 384 C HN 0.052 nan 8.230 nan 0.000 0.630 385 D N 1.550 121.995 120.400 0.074 0.000 2.455 385 D HA 0.099 4.739 4.640 0.000 0.000 0.241 385 D C 1.471 177.815 176.300 0.072 0.000 1.138 385 D CA 0.223 54.253 54.000 0.050 0.000 0.877 385 D CB 1.061 41.888 40.800 0.045 0.000 1.187 385 D HN 0.208 nan 8.370 nan 0.000 0.451 386 V N 1.620 121.564 119.914 0.051 0.000 2.594 386 V HA -0.210 3.910 4.120 0.000 0.000 0.253 386 V C 1.647 177.773 176.094 0.053 0.000 1.069 386 V CA 1.312 63.645 62.300 0.055 0.000 1.082 386 V CB -0.673 31.176 31.823 0.043 0.000 0.680 386 V HN 0.605 nan 8.190 nan 0.000 0.469 387 Q N 0.041 119.871 119.800 0.049 0.000 2.365 387 Q HA 0.152 4.492 4.340 0.000 0.000 0.203 387 Q C 1.024 177.056 176.000 0.053 0.000 0.929 387 Q CA 0.191 56.021 55.803 0.045 0.000 0.948 387 Q CB 0.111 28.874 28.738 0.042 0.000 1.043 387 Q HN 0.603 nan 8.270 nan 0.000 0.505 388 R N -0.388 120.159 120.500 0.079 0.000 3.006 388 R HA 0.262 4.602 4.340 0.000 0.000 0.150 388 R C 1.353 177.701 176.300 0.080 0.000 1.285 388 R CA -0.547 55.624 56.100 0.118 0.000 0.813 388 R CB -1.093 29.338 30.300 0.219 0.000 1.582 388 R HN 0.035 nan 8.270 nan 0.000 0.441 389 Y N 1.645 122.076 120.300 0.217 0.000 2.497 389 Y HA -0.107 4.443 4.550 0.000 0.000 0.292 389 Y C 0.692 176.679 175.900 0.146 0.000 1.137 389 Y CA 0.942 59.172 58.100 0.216 0.000 1.285 389 Y CB -0.454 38.215 38.460 0.349 0.000 0.991 389 Y HN 0.478 nan 8.280 nan 0.000 0.556 390 N N 0.882 119.725 118.700 0.239 0.000 2.678 390 N HA -0.235 4.505 4.740 0.000 0.000 0.268 390 N C 0.349 175.952 175.510 0.155 0.000 1.010 390 N CA 0.862 54.010 53.050 0.162 0.000 0.784 390 N CB -1.237 37.312 38.487 0.103 0.000 0.905 390 N HN 0.676 nan 8.380 nan 0.000 0.552 391 I N -3.025 117.649 120.570 0.172 0.000 3.883 391 I HA 0.125 4.295 4.170 0.000 0.000 0.326 391 I C 1.606 177.804 176.117 0.136 0.000 1.283 391 I CA -0.430 60.941 61.300 0.117 0.000 1.161 391 I CB -0.049 37.976 38.000 0.043 0.000 1.012 391 I HN 0.147 nan 8.210 nan 0.000 0.421 392 L N 1.921 123.247 121.223 0.172 0.000 2.013 392 L HA -0.228 4.112 4.340 0.000 0.000 0.212 392 L C 2.519 179.598 176.870 0.348 0.000 1.073 392 L CA 2.238 57.210 54.840 0.221 0.000 0.753 392 L CB -0.736 41.411 42.059 0.147 0.000 0.890 392 L HN 0.489 nan 8.230 nan 0.000 0.432 393 E N -0.952 119.441 120.200 0.322 0.000 2.077 393 E HA -0.286 4.064 4.350 0.000 0.000 0.193 393 E C 2.140 178.779 176.600 0.065 0.000 0.989 393 E CA 1.371 57.926 56.400 0.259 0.000 0.800 393 E CB -0.115 29.679 29.700 0.157 0.000 0.746 393 E HN 0.641 nan 8.360 nan 0.000 0.452 394 E N -0.330 119.898 120.200 0.047 0.000 2.072 394 E HA -0.159 4.191 4.350 0.000 0.000 0.191 394 E C 2.047 178.613 176.600 -0.056 0.000 0.985 394 E CA 1.199 57.579 56.400 -0.035 0.000 0.801 394 E CB 0.194 29.876 29.700 -0.030 0.000 0.750 394 E HN 0.150 nan 8.360 nan 0.000 0.452 395 V N 0.501 120.447 119.914 0.054 0.000 2.490 395 V HA -0.183 3.937 4.120 0.000 0.000 0.250 395 V C 2.298 178.438 176.094 0.078 0.000 1.061 395 V CA 1.764 64.138 62.300 0.124 0.000 1.064 395 V CB -0.779 31.217 31.823 0.288 0.000 0.670 395 V HN 0.475 nan 8.190 nan 0.000 0.461 396 G N 0.138 109.024 108.800 0.144 0.000 2.433 396 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 396 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 396 G C 1.714 176.523 174.900 -0.150 0.000 1.186 396 G CA 0.723 45.889 45.100 0.111 0.000 0.779 396 G HN 0.436 nan 8.290 nan 0.000 0.543 397 R N 0.108 120.467 120.500 -0.235 0.000 2.080 397 R HA -0.029 4.311 4.340 0.000 0.000 0.236 397 R C 2.716 178.801 176.300 -0.358 0.000 1.137 397 R CA 1.225 57.157 56.100 -0.280 0.000 0.943 397 R CB -0.421 29.728 30.300 -0.251 0.000 0.846 397 R HN 0.248 nan 8.270 nan 0.000 0.431 398 R N 0.376 120.569 120.500 -0.512 0.000 2.200 398 R HA -0.082 4.258 4.340 0.000 0.000 0.234 398 R C 2.021 177.773 176.300 -0.913 0.000 1.127 398 R CA 1.222 56.755 56.100 -0.946 0.000 0.989 398 R CB -0.209 29.094 30.300 -1.662 0.000 0.869 398 R HN 0.329 nan 8.270 nan 0.000 0.459 399 M N -0.780 118.524 119.600 -0.494 0.000 2.556 399 M HA 0.117 4.597 4.480 0.000 0.000 0.245 399 M C 0.786 176.981 176.300 -0.174 0.000 1.128 399 M CA 0.623 55.758 55.300 -0.275 0.000 1.069 399 M CB 0.694 33.244 32.600 -0.084 0.000 1.469 399 M HN 0.366 nan 8.290 nan 0.000 0.494 400 G N 1.961 110.638 108.800 -0.205 0.000 2.182 400 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 400 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 400 G C -0.153 174.697 174.900 -0.083 0.000 1.042 400 G CA -0.245 44.772 45.100 -0.139 0.000 0.775 400 G HN 0.379 nan 8.290 nan 0.000 0.501 401 L N -0.694 120.476 121.223 -0.089 0.000 2.416 401 L HA 0.454 4.794 4.340 0.000 0.000 0.262 401 L C 0.953 177.739 176.870 -0.140 0.000 1.093 401 L CA -0.826 53.985 54.840 -0.048 0.000 0.801 401 L CB 0.676 42.773 42.059 0.064 0.000 1.191 401 L HN 0.154 nan 8.230 nan 0.000 0.459 402 E N 0.387 120.516 120.200 -0.119 0.000 1.972 402 E HA 0.000 4.350 4.350 0.000 0.000 0.292 402 E C 0.622 176.877 176.600 -0.575 0.000 1.193 402 E CA -0.092 56.186 56.400 -0.203 0.000 1.228 402 E CB 0.047 29.617 29.700 -0.217 0.000 1.167 402 E HN 0.620 nan 8.360 nan 0.000 0.479 403 T N -1.431 112.675 114.554 -0.747 0.000 3.320 403 T HA -0.120 4.230 4.350 0.000 0.000 0.258 403 T C 1.172 175.498 174.700 -0.624 0.000 1.176 403 T CA 0.570 61.776 62.100 -1.490 0.000 1.037 403 T CB -0.277 67.716 68.868 -1.459 0.000 0.958 403 T HN 0.480 nan 8.240 nan 0.000 0.545 404 H N -0.819 118.068 119.070 -0.305 0.000 2.740 404 H HA 0.393 4.949 4.556 0.000 0.000 0.265 404 H C 0.527 175.866 175.328 0.018 0.000 0.978 404 H CA -0.391 55.595 56.048 -0.103 0.000 1.198 404 H CB 0.285 29.990 29.762 -0.095 0.000 1.467 404 H HN 0.352 nan 8.280 nan 0.000 0.511 405 K N 1.791 121.947 120.400 -0.407 0.000 2.449 405 K HA 0.253 4.573 4.320 0.000 0.000 0.257 405 K C 0.534 177.207 176.600 0.122 0.000 0.989 405 K CA -0.374 55.827 56.287 -0.142 0.000 0.916 405 K CB 1.518 33.859 32.500 -0.265 0.000 1.136 405 K HN 0.048 nan 8.250 nan 0.000 0.439 406 L N 2.605 123.921 121.223 0.156 0.000 2.012 406 L HA -0.203 4.137 4.340 0.000 0.000 0.210 406 L C 2.154 179.062 176.870 0.063 0.000 1.073 406 L CA 1.771 56.690 54.840 0.132 0.000 0.748 406 L CB -0.338 41.761 42.059 0.067 0.000 0.891 406 L HN 0.764 nan 8.230 nan 0.000 0.431 407 A N -0.321 122.527 122.820 0.046 0.000 2.225 407 A HA -0.149 4.171 4.320 0.000 0.000 0.215 407 A C 2.324 179.929 177.584 0.036 0.000 1.164 407 A CA 1.486 53.539 52.037 0.027 0.000 0.710 407 A CB -0.536 18.477 19.000 0.022 0.000 0.780 407 A HN 0.564 nan 8.150 nan 0.000 0.473 408 S N -0.786 114.955 115.700 0.068 0.000 2.527 408 S HA 0.187 4.657 4.470 0.000 0.000 0.222 408 S C 0.843 175.498 174.600 0.092 0.000 0.985 408 S CA 0.497 58.745 58.200 0.079 0.000 0.921 408 S CB -0.652 62.600 63.200 0.087 0.000 0.772 408 S HN 0.817 nan 8.310 nan 0.000 0.529 409 L N 0.643 121.898 121.223 0.053 0.000 3.865 409 L HA -0.177 4.163 4.340 0.000 0.000 0.408 409 L C 1.663 178.528 176.870 -0.007 0.000 1.209 409 L CA 0.756 55.580 54.840 -0.027 0.000 0.940 409 L CB -2.594 39.460 42.059 -0.008 0.000 1.971 409 L HN 0.751 nan 8.230 nan 0.000 0.899 410 W N 0.347 121.640 121.300 -0.011 0.000 2.363 410 W HA -0.156 4.505 4.660 0.000 0.000 0.296 410 W C 1.726 178.257 176.519 0.021 0.000 1.212 410 W CA 1.372 58.717 57.345 0.000 0.000 1.260 410 W CB -0.704 28.742 29.460 -0.022 0.000 1.131 410 W HN 0.267 nan 8.180 nan 0.000 0.530 411 K N 1.125 120.903 120.400 -1.037 0.000 2.026 411 K HA -0.183 4.137 4.320 0.000 0.000 0.208 411 K C 1.518 177.908 176.600 -0.350 0.000 1.048 411 K CA 2.486 58.175 56.287 -0.996 0.000 0.929 411 K CB -0.412 31.455 32.500 -1.055 0.000 0.713 411 K HN 0.096 nan 8.250 nan 0.000 0.439 412 D N 0.423 120.681 120.400 -0.236 0.000 2.178 412 D HA -0.151 4.489 4.640 0.000 0.000 0.202 412 D C 1.942 178.236 176.300 -0.011 0.000 0.974 412 D CA 0.934 54.874 54.000 -0.099 0.000 0.841 412 D CB 0.040 40.797 40.800 -0.072 0.000 0.953 412 D HN 0.186 nan 8.370 nan 0.000 0.478 413 Q N -0.127 119.691 119.800 0.030 0.000 2.083 413 Q HA -0.033 4.307 4.340 0.000 0.000 0.198 413 Q C 2.163 178.254 176.000 0.152 0.000 0.969 413 Q CA 1.192 57.059 55.803 0.107 0.000 0.838 413 Q CB -0.037 28.787 28.738 0.143 0.000 0.900 413 Q HN 0.316 nan 8.270 nan 0.000 0.436 414 A N -0.150 122.766 122.820 0.160 0.000 1.898 414 A HA -0.139 4.181 4.320 0.000 0.000 0.216 414 A C 2.165 179.859 177.584 0.184 0.000 1.181 414 A CA 1.357 53.526 52.037 0.220 0.000 0.620 414 A CB -0.975 18.188 19.000 0.273 0.000 0.819 414 A HN 0.329 nan 8.150 nan 0.000 0.442 415 V N -0.030 119.940 119.914 0.093 0.000 2.332 415 V HA -0.213 3.907 4.120 0.000 0.000 0.248 415 V C 2.436 178.587 176.094 0.095 0.000 1.055 415 V CA 2.428 64.775 62.300 0.078 0.000 1.038 415 V CB -0.426 31.396 31.823 -0.001 0.000 0.651 415 V HN 0.339 nan 8.190 nan 0.000 0.450 416 V N 0.131 120.102 119.914 0.096 0.000 2.295 416 V HA -0.195 3.925 4.120 0.000 0.000 0.246 416 V C 2.680 178.861 176.094 0.144 0.000 1.049 416 V CA 2.251 64.616 62.300 0.107 0.000 1.024 416 V CB -0.815 31.072 31.823 0.106 0.000 0.648 416 V HN 0.561 nan 8.190 nan 0.000 0.447 417 E N 0.001 120.327 120.200 0.210 0.000 2.077 417 E HA -0.163 4.187 4.350 0.000 0.000 0.193 417 E C 2.156 178.909 176.600 0.254 0.000 0.989 417 E CA 1.344 57.922 56.400 0.297 0.000 0.800 417 E CB -0.370 29.572 29.700 0.403 0.000 0.746 417 E HN 0.581 nan 8.360 nan 0.000 0.452 418 I N 1.592 122.329 120.570 0.279 0.000 2.286 418 I HA -0.266 3.904 4.170 0.000 0.000 0.248 418 I C 2.106 178.325 176.117 0.169 0.000 1.115 418 I CA 0.874 62.361 61.300 0.312 0.000 1.392 418 I CB -0.259 37.971 38.000 0.382 0.000 1.065 418 I HN 0.083 nan 8.210 nan 0.000 0.418 419 N N 0.712 119.478 118.700 0.110 0.000 2.270 419 N HA -0.052 4.688 4.740 0.000 0.000 0.181 419 N C 1.982 177.500 175.510 0.013 0.000 1.016 419 N CA 1.129 54.204 53.050 0.042 0.000 0.870 419 N CB 0.090 38.591 38.487 0.024 0.000 0.979 419 N HN 0.356 nan 8.380 nan 0.000 0.431 420 I N 1.325 121.895 120.570 -0.001 0.000 2.226 420 I HA -0.224 3.946 4.170 0.000 0.000 0.245 420 I C 2.399 178.408 176.117 -0.178 0.000 1.100 420 I CA 0.714 61.962 61.300 -0.088 0.000 1.374 420 I CB -0.214 37.704 38.000 -0.137 0.000 1.057 420 I HN 0.049 nan 8.210 nan 0.000 0.413 421 A N 0.267 122.938 122.820 -0.249 0.000 1.933 421 A HA -0.154 4.166 4.320 0.000 0.000 0.218 421 A C 2.403 179.956 177.584 -0.052 0.000 1.175 421 A CA 1.660 53.501 52.037 -0.327 0.000 0.628 421 A CB -0.871 17.709 19.000 -0.699 0.000 0.814 421 A HN 0.255 nan 8.150 nan 0.000 0.444 422 V N 0.074 120.001 119.914 0.021 0.000 2.307 422 V HA -0.242 3.878 4.120 0.000 0.000 0.245 422 V C 2.555 178.707 176.094 0.097 0.000 1.045 422 V CA 1.928 64.282 62.300 0.090 0.000 1.024 422 V CB -0.720 31.083 31.823 -0.034 0.000 0.651 422 V HN 0.575 nan 8.190 nan 0.000 0.449 423 L N -0.575 120.660 121.223 0.020 0.000 2.093 423 L HA -0.191 4.149 4.340 0.000 0.000 0.208 423 L C 2.635 179.542 176.870 0.062 0.000 1.085 423 L CA 1.884 56.738 54.840 0.023 0.000 0.755 423 L CB -0.906 41.155 42.059 0.002 0.000 0.904 423 L HN 0.505 nan 8.230 nan 0.000 0.435 424 H N 0.067 119.106 119.070 -0.052 0.000 2.321 424 H HA -0.131 4.425 4.556 0.000 0.000 0.300 424 H C 2.263 177.576 175.328 -0.025 0.000 1.087 424 H CA 1.892 57.892 56.048 -0.079 0.000 1.319 424 H CB 0.329 29.974 29.762 -0.194 0.000 1.379 424 H HN 0.223 nan 8.280 nan 0.000 0.501 425 S N 0.255 115.949 115.700 -0.009 0.000 2.368 425 S HA -0.121 4.349 4.470 0.000 0.000 0.225 425 S C 2.013 176.578 174.600 -0.058 0.000 1.030 425 S CA 1.210 59.390 58.200 -0.033 0.000 0.999 425 S CB -0.491 62.766 63.200 0.095 0.000 0.844 425 S HN 0.281 nan 8.310 nan 0.000 0.459 426 F N 1.834 121.728 119.950 -0.093 0.000 2.113 426 F HA -0.095 4.432 4.527 0.000 0.000 0.297 426 F C 2.684 178.421 175.800 -0.104 0.000 1.103 426 F CA 1.218 59.175 58.000 -0.071 0.000 1.248 426 F CB -0.609 38.364 39.000 -0.044 0.000 0.999 426 F HN 0.171 nan 8.300 nan 0.000 0.475 427 Q N -0.038 119.785 119.800 0.039 0.000 2.050 427 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 427 Q C 2.241 178.160 176.000 -0.134 0.000 0.980 427 Q CA 1.825 57.596 55.803 -0.054 0.000 0.840 427 Q CB -0.283 28.410 28.738 -0.074 0.000 0.898 427 Q HN 0.309 nan 8.270 nan 0.000 0.424 428 K N 0.746 120.998 120.400 -0.248 0.000 2.103 428 K HA -0.222 4.099 4.320 0.000 0.000 0.207 428 K C 1.374 177.882 176.600 -0.153 0.000 1.048 428 K CA 1.531 57.668 56.287 -0.250 0.000 0.930 428 K CB 0.087 32.363 32.500 -0.373 0.000 0.716 428 K HN 0.211 nan 8.250 nan 0.000 0.444 429 Q N 0.252 119.963 119.800 -0.149 0.000 2.280 429 Q HA 0.103 4.444 4.340 0.000 0.000 0.202 429 Q C -0.683 175.254 176.000 -0.105 0.000 0.903 429 Q CA -0.202 55.525 55.803 -0.127 0.000 0.948 429 Q CB 0.464 29.105 28.738 -0.162 0.000 1.058 429 Q HN 0.331 nan 8.270 nan 0.000 0.493 430 N N -0.081 118.567 118.700 -0.087 0.000 2.740 430 N HA -0.141 4.599 4.740 0.000 0.000 0.248 430 N C -1.266 174.215 175.510 -0.048 0.000 1.062 430 N CA 0.564 53.576 53.050 -0.063 0.000 0.704 430 N CB -1.451 37.000 38.487 -0.060 0.000 0.968 430 N HN 0.022 nan 8.380 nan 0.000 0.547 431 V N 0.750 120.650 119.914 -0.023 0.000 2.459 431 V HA 0.280 4.400 4.120 0.000 0.000 0.295 431 V C 0.904 177.094 176.094 0.161 0.000 1.029 431 V CA -0.647 61.677 62.300 0.041 0.000 0.874 431 V CB 2.045 33.834 31.823 -0.057 0.000 0.985 431 V HN 0.181 nan 8.190 nan 0.000 0.438 432 T N 6.234 120.827 114.554 0.065 0.000 2.934 432 T HA 0.425 4.775 4.350 0.000 0.000 0.306 432 T C -0.236 174.499 174.700 0.059 0.000 1.042 432 T CA 0.847 62.900 62.100 -0.078 0.000 1.145 432 T CB 0.157 68.811 68.868 -0.357 0.000 0.982 432 T HN 0.577 nan 8.240 nan 0.000 0.544 433 I N 2.063 122.600 120.570 -0.054 0.000 3.066 433 I HA 0.632 4.802 4.170 0.000 0.000 0.307 433 I C -1.653 174.455 176.117 -0.016 0.000 1.366 433 I CA -1.185 60.089 61.300 -0.042 0.000 0.972 433 I CB 2.178 40.023 38.000 -0.259 0.000 1.307 433 I HN 0.673 nan 8.210 nan 0.000 0.470 434 M N 5.371 125.016 119.600 0.074 0.000 2.326 434 M HA 0.391 4.871 4.480 0.000 0.000 0.292 434 M C -1.738 174.605 176.300 0.072 0.000 1.081 434 M CA -0.616 54.753 55.300 0.114 0.000 0.919 434 M CB 1.653 34.426 32.600 0.288 0.000 1.634 434 M HN 0.627 nan 8.290 nan 0.000 0.451 435 D N 3.501 123.933 120.400 0.054 0.000 2.354 435 D HA 0.069 4.710 4.640 0.000 0.000 0.247 435 D C 0.618 176.940 176.300 0.037 0.000 1.138 435 D CA -0.215 53.815 54.000 0.051 0.000 0.958 435 D CB 0.581 41.392 40.800 0.018 0.000 1.144 435 D HN 0.864 nan 8.370 nan 0.000 0.458 436 H N 0.157 119.170 119.070 -0.095 0.000 2.491 436 H HA -0.114 4.442 4.556 0.000 0.000 0.290 436 H C 1.236 176.458 175.328 -0.176 0.000 1.050 436 H CA 1.020 56.973 56.048 -0.160 0.000 1.309 436 H CB -0.557 29.058 29.762 -0.245 0.000 1.392 436 H HN 0.513 nan 8.280 nan 0.000 0.554 437 H N 1.274 120.136 119.070 -0.347 0.000 2.299 437 H HA 0.002 4.558 4.556 0.000 0.000 0.302 437 H C 2.331 177.636 175.328 -0.039 0.000 1.078 437 H CA 1.468 57.406 56.048 -0.183 0.000 1.323 437 H CB 0.050 29.674 29.762 -0.229 0.000 1.381 437 H HN 0.346 nan 8.280 nan 0.000 0.498 438 S N 0.888 116.642 115.700 0.090 0.000 2.368 438 S HA -0.124 4.346 4.470 0.000 0.000 0.225 438 S C 2.467 177.137 174.600 0.116 0.000 1.030 438 S CA 0.918 59.175 58.200 0.095 0.000 0.999 438 S CB -0.298 62.951 63.200 0.082 0.000 0.844 438 S HN 0.523 nan 8.310 nan 0.000 0.459 439 A N 1.658 124.543 122.820 0.109 0.000 1.902 439 A HA 0.124 4.444 4.320 0.000 0.000 0.217 439 A C 2.372 180.049 177.584 0.155 0.000 1.181 439 A CA 1.680 53.796 52.037 0.132 0.000 0.623 439 A CB -1.087 17.976 19.000 0.104 0.000 0.818 439 A HN 0.520 nan 8.150 nan 0.000 0.443 440 A N -0.362 122.532 122.820 0.125 0.000 1.898 440 A HA -0.159 4.161 4.320 0.000 0.000 0.216 440 A C 1.955 179.672 177.584 0.222 0.000 1.181 440 A CA 1.621 53.755 52.037 0.161 0.000 0.620 440 A CB -0.507 18.563 19.000 0.116 0.000 0.819 440 A HN 0.623 nan 8.150 nan 0.000 0.442 441 E N 0.091 120.396 120.200 0.175 0.000 2.051 441 E HA -0.161 4.189 4.350 0.000 0.000 0.192 441 E C 2.411 179.112 176.600 0.168 0.000 0.991 441 E CA 1.521 58.017 56.400 0.161 0.000 0.799 441 E CB -0.182 29.590 29.700 0.121 0.000 0.748 441 E HN 0.791 nan 8.360 nan 0.000 0.449 442 S N 0.469 116.273 115.700 0.173 0.000 2.402 442 S HA -0.168 4.302 4.470 0.000 0.000 0.229 442 S C 1.870 176.594 174.600 0.206 0.000 1.021 442 S CA 0.615 58.915 58.200 0.165 0.000 0.974 442 S CB -0.423 62.871 63.200 0.157 0.000 0.800 442 S HN 0.313 nan 8.310 nan 0.000 0.484 443 F N 1.964 121.992 119.950 0.130 0.000 2.234 443 F HA 0.122 4.649 4.527 0.000 0.000 0.299 443 F C 2.182 178.115 175.800 0.222 0.000 1.087 443 F CA 1.089 59.195 58.000 0.177 0.000 1.340 443 F CB -0.273 38.804 39.000 0.129 0.000 1.031 443 F HN 0.103 nan 8.300 nan 0.000 0.500 444 M N 0.413 120.113 119.600 0.168 0.000 2.175 444 M HA -0.161 4.319 4.480 0.000 0.000 0.264 444 M C 2.016 178.330 176.300 0.025 0.000 1.063 444 M CA 1.518 56.880 55.300 0.103 0.000 1.119 444 M CB -1.136 31.570 32.600 0.178 0.000 1.377 444 M HN 0.137 nan 8.290 nan 0.000 0.415 445 K N -0.880 119.551 120.400 0.051 0.000 2.026 445 K HA -0.202 4.118 4.320 0.000 0.000 0.208 445 K C 2.065 178.654 176.600 -0.018 0.000 1.048 445 K CA 1.553 57.862 56.287 0.037 0.000 0.929 445 K CB -0.614 31.926 32.500 0.066 0.000 0.713 445 K HN 0.233 nan 8.250 nan 0.000 0.439 446 Y N 1.719 121.926 120.300 -0.155 0.000 2.128 446 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 446 Y C 2.320 178.026 175.900 -0.324 0.000 1.154 446 Y CA 1.785 59.754 58.100 -0.218 0.000 1.149 446 Y CB -0.330 37.975 38.460 -0.257 0.000 0.976 446 Y HN -0.013 nan 8.280 nan 0.000 0.505 447 M N 0.079 119.287 119.600 -0.652 0.000 2.108 447 M HA -0.310 4.170 4.480 0.000 0.000 0.261 447 M C 2.478 178.497 176.300 -0.467 0.000 1.066 447 M CA 2.358 57.260 55.300 -0.663 0.000 1.107 447 M CB -0.335 32.008 32.600 -0.427 0.000 1.356 447 M HN 0.539 nan 8.290 nan 0.000 0.406 448 Q N 0.004 119.646 119.800 -0.262 0.000 2.124 448 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 448 Q C 1.465 177.328 176.000 -0.229 0.000 0.977 448 Q CA 1.786 57.477 55.803 -0.187 0.000 0.850 448 Q CB -0.016 28.760 28.738 0.065 0.000 0.901 448 Q HN 0.582 nan 8.270 nan 0.000 0.429 449 N N 0.425 118.984 118.700 -0.236 0.000 2.188 449 N HA -0.128 4.612 4.740 0.000 0.000 0.184 449 N C 1.422 176.751 175.510 -0.301 0.000 1.018 449 N CA 0.977 53.907 53.050 -0.200 0.000 0.858 449 N CB -0.101 38.310 38.487 -0.127 0.000 0.989 449 N HN 0.292 nan 8.380 nan 0.000 0.426 450 E N -0.186 119.701 120.200 -0.522 0.000 2.204 450 E HA -0.102 4.248 4.350 0.000 0.000 0.194 450 E C 1.504 177.757 176.600 -0.580 0.000 0.989 450 E CA 0.606 56.641 56.400 -0.608 0.000 0.824 450 E CB -0.197 28.962 29.700 -0.901 0.000 0.756 450 E HN 0.518 nan 8.360 nan 0.000 0.477 451 Y N 0.753 120.750 120.300 -0.506 0.000 2.286 451 Y HA -0.018 4.532 4.550 0.000 0.000 0.293 451 Y C 2.424 178.164 175.900 -0.268 0.000 1.124 451 Y CA 1.001 58.831 58.100 -0.450 0.000 1.178 451 Y CB 0.162 38.136 38.460 -0.810 0.000 1.010 451 Y HN -0.083 nan 8.280 nan 0.000 0.536 452 R N -1.126 119.305 120.500 -0.116 0.000 2.236 452 R HA -0.022 4.318 4.340 0.000 0.000 0.208 452 R C 1.923 178.178 176.300 -0.076 0.000 1.036 452 R CA 1.183 57.248 56.100 -0.060 0.000 1.001 452 R CB -0.059 30.218 30.300 -0.038 0.000 0.896 452 R HN 0.152 nan 8.270 nan 0.000 0.464 453 S N 0.471 116.095 115.700 -0.127 0.000 2.475 453 S HA 0.021 4.491 4.470 0.000 0.000 0.224 453 S C 1.229 175.761 174.600 -0.114 0.000 1.042 453 S CA 0.415 58.553 58.200 -0.103 0.000 0.935 453 S CB 0.354 63.491 63.200 -0.104 0.000 0.801 453 S HN 0.405 nan 8.310 nan 0.000 0.509 454 R N -0.084 120.311 120.500 -0.175 0.000 2.534 454 R HA 0.412 4.752 4.340 0.000 0.000 0.438 454 R C 0.687 176.885 176.300 -0.171 0.000 0.913 454 R CA 0.202 56.208 56.100 -0.157 0.000 1.130 454 R CB -0.489 29.708 30.300 -0.173 0.000 1.611 454 R HN 0.152 nan 8.270 nan 0.000 0.571 455 G N 0.021 108.718 108.800 -0.173 0.000 2.283 455 G HA2 -0.116 3.844 3.960 0.000 0.000 0.280 455 G HA3 -0.116 3.844 3.960 0.000 0.000 0.280 455 G C 0.246 175.003 174.900 -0.239 0.000 1.029 455 G CA 0.364 45.398 45.100 -0.111 0.000 0.840 455 G HN 0.958 nan 8.290 nan 0.000 0.505 456 G N -2.709 105.678 108.800 -0.688 0.000 2.387 456 G HA2 0.575 4.535 3.960 0.000 0.000 0.294 456 G HA3 0.575 4.535 3.960 0.000 0.000 0.294 456 G C -0.984 173.371 174.900 -0.909 0.000 1.509 456 G CA 0.279 44.911 45.100 -0.780 0.000 0.806 456 G HN 1.682 nan 8.290 nan 0.000 0.546 457 C N 2.592 121.526 119.300 -0.610 0.000 3.140 457 C HA 0.594 5.054 4.460 0.000 0.000 0.374 457 C C -2.560 172.284 174.990 -0.244 0.000 1.055 457 C CA -1.199 57.569 59.018 -0.417 0.000 1.315 457 C CB 0.740 28.215 27.740 -0.441 0.000 1.732 457 C HN 0.650 nan 8.230 nan 0.000 0.532 458 P HA 0.397 nan 4.420 nan 0.000 0.267 458 P C -0.585 176.597 177.300 -0.197 0.000 1.205 458 P CA 0.672 63.344 63.100 -0.714 0.000 0.765 458 P CB 1.086 32.281 31.700 -0.842 0.000 0.828 459 A N 2.464 125.235 122.820 -0.082 0.000 2.517 459 A HA 0.417 4.737 4.320 0.000 0.000 0.297 459 A C -1.211 176.430 177.584 0.095 0.000 1.050 459 A CA -0.528 51.562 52.037 0.089 0.000 0.694 459 A CB 1.314 20.480 19.000 0.277 0.000 1.277 459 A HN 0.441 nan 8.150 nan 0.000 0.400 460 D N 2.009 122.460 120.400 0.085 0.000 2.473 460 D HA 0.161 4.801 4.640 0.000 0.000 0.226 460 D C 0.842 177.276 176.300 0.223 0.000 1.089 460 D CA -0.558 53.528 54.000 0.143 0.000 0.883 460 D CB 0.279 41.118 40.800 0.066 0.000 1.029 460 D HN 0.590 nan 8.370 nan 0.000 0.517 461 W N 4.349 125.688 121.300 0.066 0.000 2.290 461 W HA -0.272 4.388 4.660 0.000 0.000 0.318 461 W C 1.704 178.256 176.519 0.056 0.000 1.248 461 W CA 1.451 58.820 57.345 0.040 0.000 1.263 461 W CB -0.108 29.358 29.460 0.009 0.000 1.147 461 W HN 0.476 nan 8.180 nan 0.000 0.494 462 I N -1.169 119.710 120.570 0.515 0.000 2.335 462 I HA -0.302 3.868 4.170 0.000 0.000 0.251 462 I C 1.655 177.892 176.117 0.201 0.000 1.129 462 I CA 1.427 62.972 61.300 0.409 0.000 1.402 462 I CB -0.620 37.631 38.000 0.417 0.000 1.069 462 I HN 0.111 nan 8.210 nan 0.000 0.424 463 W N -0.036 121.258 121.300 -0.010 0.000 2.872 463 W HA 0.168 4.828 4.660 0.000 0.000 0.266 463 W C 2.151 178.574 176.519 -0.161 0.000 1.276 463 W CA 0.125 57.432 57.345 -0.062 0.000 1.471 463 W CB -0.246 29.200 29.460 -0.025 0.000 1.071 463 W HN -0.049 nan 8.180 nan 0.000 0.619 464 L N -0.409 120.785 121.223 -0.048 0.000 2.162 464 L HA 0.027 4.367 4.340 0.000 0.000 0.205 464 L C 0.716 177.383 176.870 -0.337 0.000 1.086 464 L CA 0.328 55.011 54.840 -0.261 0.000 0.778 464 L CB -1.007 40.800 42.059 -0.420 0.000 0.928 464 L HN -0.418 nan 8.230 nan 0.000 0.446 465 V N 1.762 121.388 119.914 -0.480 0.000 2.529 465 V HA 0.076 4.196 4.120 0.000 0.000 0.292 465 V C -1.855 174.067 176.094 -0.287 0.000 1.028 465 V CA -1.184 60.824 62.300 -0.487 0.000 1.074 465 V CB 0.164 31.457 31.823 -0.882 0.000 0.958 465 V HN 0.060 nan 8.190 nan 0.000 0.481 466 P HA 0.101 nan 4.420 nan 0.000 0.268 466 P C -1.784 175.398 177.300 -0.198 0.000 1.208 466 P CA -1.064 61.924 63.100 -0.186 0.000 0.777 466 P CB 0.009 31.619 31.700 -0.150 0.000 0.875 467 P HA -0.035 nan 4.420 nan 0.000 0.239 467 P C 0.081 177.274 177.300 -0.177 0.000 1.184 467 P CA 1.286 64.272 63.100 -0.190 0.000 0.760 467 P CB 0.061 31.641 31.700 -0.200 0.000 0.884 468 M N -4.589 114.873 119.600 -0.230 0.000 2.531 468 M HA 0.525 5.005 4.480 0.000 0.000 0.286 468 M C -0.392 175.823 176.300 -0.142 0.000 1.232 468 M CA -0.636 54.550 55.300 -0.190 0.000 0.877 468 M CB 2.036 34.498 32.600 -0.230 0.000 1.726 468 M HN -0.373 nan 8.290 nan 0.000 0.463 469 S N 0.936 116.606 115.700 -0.051 0.000 3.549 469 S HA -0.179 4.291 4.470 0.000 0.000 0.366 469 S C 1.088 175.688 174.600 0.000 0.000 1.012 469 S CA 0.787 58.997 58.200 0.016 0.000 1.141 469 S CB -1.873 61.414 63.200 0.144 0.000 0.910 469 S HN 1.177 nan 8.310 nan 0.000 0.471 470 G N 2.317 111.094 108.800 -0.038 0.000 2.586 470 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 470 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 470 G C 1.454 176.300 174.900 -0.089 0.000 1.216 470 G CA 1.415 46.511 45.100 -0.006 0.000 0.786 470 G HN 1.247 nan 8.290 nan 0.000 0.583 471 S N -0.005 115.381 115.700 -0.523 0.000 2.555 471 S HA 0.109 4.579 4.470 0.000 0.000 0.230 471 S C 1.984 176.559 174.600 -0.042 0.000 0.978 471 S CA 0.363 58.089 58.200 -0.791 0.000 0.934 471 S CB -0.033 62.397 63.200 -1.284 0.000 0.766 471 S HN 0.152 nan 8.310 nan 0.000 0.533 472 I N 2.900 123.479 120.570 0.016 0.000 3.059 472 I HA 0.055 4.225 4.170 0.000 0.000 0.270 472 I C 1.377 177.611 176.117 0.196 0.000 1.238 472 I CA 0.619 61.991 61.300 0.119 0.000 1.478 472 I CB -1.589 36.502 38.000 0.152 0.000 1.097 472 I HN 0.511 nan 8.210 nan 0.000 0.455 473 T N -1.046 113.627 114.554 0.198 0.000 2.907 473 T HA 0.317 4.667 4.350 0.000 0.000 0.284 473 T C -1.301 173.577 174.700 0.297 0.000 1.004 473 T CA -1.741 60.490 62.100 0.218 0.000 1.063 473 T CB 2.126 71.076 68.868 0.137 0.000 0.992 473 T HN -0.077 nan 8.240 nan 0.000 0.483 474 P HA -0.119 nan 4.420 nan 0.000 0.218 474 P C 1.782 179.294 177.300 0.354 0.000 1.148 474 P CA 1.176 64.459 63.100 0.306 0.000 0.822 474 P CB -0.356 31.475 31.700 0.219 0.000 0.784 475 V N -3.689 116.386 119.914 0.268 0.000 2.626 475 V HA -0.192 3.928 4.120 0.000 0.000 0.252 475 V C 2.404 178.588 176.094 0.149 0.000 1.067 475 V CA 1.244 63.663 62.300 0.198 0.000 1.081 475 V CB -2.248 29.591 31.823 0.027 0.000 0.686 475 V HN -0.110 nan 8.190 nan 0.000 0.468 476 F N 2.508 122.462 119.950 0.006 0.000 2.161 476 F HA -0.170 4.358 4.527 0.000 0.000 0.300 476 F C 2.122 178.052 175.800 0.216 0.000 1.089 476 F CA 2.331 60.322 58.000 -0.015 0.000 1.282 476 F CB -0.411 38.504 39.000 -0.143 0.000 1.010 476 F HN 0.300 nan 8.300 nan 0.000 0.485 477 H N -1.417 118.001 119.070 0.581 0.000 2.533 477 H HA 0.149 4.705 4.556 0.000 0.000 0.271 477 H C 0.221 175.814 175.328 0.441 0.000 1.000 477 H CA 0.182 56.542 56.048 0.520 0.000 1.149 477 H CB -0.199 29.841 29.762 0.463 0.000 1.375 477 H HN 0.160 nan 8.280 nan 0.000 0.582 478 Q N 1.824 121.906 119.800 0.471 0.000 2.303 478 Q HA 0.158 4.498 4.340 0.000 0.000 0.257 478 Q C -0.700 175.535 176.000 0.392 0.000 0.941 478 Q CA -0.436 55.590 55.803 0.371 0.000 0.931 478 Q CB 0.652 29.602 28.738 0.354 0.000 1.215 478 Q HN 0.348 nan 8.270 nan 0.000 0.437 479 E N 3.683 124.042 120.200 0.264 0.000 2.366 479 E HA 0.365 4.715 4.350 0.000 0.000 0.266 479 E C -0.498 176.243 176.600 0.234 0.000 1.051 479 E CA 0.140 56.666 56.400 0.210 0.000 0.884 479 E CB 0.886 30.672 29.700 0.143 0.000 1.006 479 E HN 0.607 nan 8.360 nan 0.000 0.417 480 M N 1.863 121.603 119.600 0.233 0.000 2.575 480 M HA 0.388 4.868 4.480 0.000 0.000 0.284 480 M C -1.489 174.931 176.300 0.200 0.000 1.253 480 M CA -1.121 54.335 55.300 0.261 0.000 0.861 480 M CB 1.434 34.231 32.600 0.328 0.000 1.733 480 M HN 0.153 nan 8.290 nan 0.000 0.462 481 L N 2.049 123.405 121.223 0.221 0.000 2.322 481 L HA 0.543 4.883 4.340 0.000 0.000 0.281 481 L C -0.599 176.369 176.870 0.164 0.000 1.014 481 L CA -0.249 54.724 54.840 0.222 0.000 0.815 481 L CB 1.407 43.653 42.059 0.311 0.000 1.247 481 L HN 0.607 nan 8.230 nan 0.000 0.421 482 N N 2.987 121.779 118.700 0.154 0.000 2.408 482 N HA 0.613 5.353 4.740 0.000 0.000 0.280 482 N C -1.570 174.027 175.510 0.144 0.000 1.002 482 N CA -0.200 52.876 53.050 0.044 0.000 0.907 482 N CB 0.861 39.389 38.487 0.068 0.000 1.161 482 N HN 0.418 nan 8.380 nan 0.000 0.488 483 Y N -0.354 119.965 120.300 0.033 0.000 2.592 483 Y HA 0.530 5.080 4.550 0.000 0.000 0.334 483 Y C -1.403 174.464 175.900 -0.055 0.000 1.136 483 Y CA -1.340 56.755 58.100 -0.008 0.000 1.042 483 Y CB 0.502 38.970 38.460 0.014 0.000 1.325 483 Y HN 0.022 nan 8.280 nan 0.000 0.457 484 V N 4.225 124.138 119.914 -0.002 0.000 2.364 484 V HA 0.402 4.522 4.120 0.000 0.000 0.272 484 V C 0.163 176.156 176.094 -0.169 0.000 1.036 484 V CA -0.355 61.732 62.300 -0.356 0.000 0.880 484 V CB 0.545 31.955 31.823 -0.688 0.000 0.991 484 V HN 0.758 nan 8.190 nan 0.000 0.460 485 L N 2.958 124.129 121.223 -0.088 0.000 2.693 485 L HA 0.755 5.095 4.340 0.000 0.000 0.253 485 L C 0.282 177.154 176.870 0.004 0.000 1.155 485 L CA -0.485 54.369 54.840 0.023 0.000 1.026 485 L CB 1.643 43.754 42.059 0.087 0.000 1.817 485 L HN 0.632 nan 8.230 nan 0.000 0.556 486 S N -0.730 115.006 115.700 0.061 0.000 2.546 486 S HA 0.550 5.020 4.470 0.000 0.000 0.272 486 S C -2.744 171.911 174.600 0.092 0.000 1.140 486 S CA -1.131 57.123 58.200 0.090 0.000 0.920 486 S CB 1.885 65.150 63.200 0.108 0.000 1.083 486 S HN 0.149 nan 8.310 nan 0.000 0.476 487 P HA 0.435 nan 4.420 nan 0.000 0.270 487 P C -1.259 176.014 177.300 -0.044 0.000 1.223 487 P CA -0.094 62.984 63.100 -0.036 0.000 0.785 487 P CB 0.203 31.805 31.700 -0.163 0.000 0.923 488 F N 0.587 120.352 119.950 -0.309 0.000 2.654 488 F HA 0.445 4.972 4.527 0.000 0.000 0.308 488 F C -1.597 173.912 175.800 -0.485 0.000 1.108 488 F CA -0.852 56.882 58.000 -0.444 0.000 0.957 488 F CB 1.230 39.940 39.000 -0.483 0.000 1.309 488 F HN 0.154 nan 8.300 nan 0.000 0.446 489 Y N 4.356 124.193 120.300 -0.771 0.000 2.367 489 Y HA 0.448 4.998 4.550 0.000 0.000 0.342 489 Y C -0.917 174.664 175.900 -0.532 0.000 0.979 489 Y CA -0.584 57.233 58.100 -0.471 0.000 1.161 489 Y CB 0.413 38.575 38.460 -0.497 0.000 1.155 489 Y HN 0.395 nan 8.280 nan 0.000 0.503 490 Y N 1.157 121.491 120.300 0.057 0.000 2.534 490 Y HA 0.424 4.974 4.550 0.000 0.000 0.329 490 Y C -0.313 175.573 175.900 -0.023 0.000 1.154 490 Y CA -1.197 56.933 58.100 0.051 0.000 1.192 490 Y CB 0.880 39.442 38.460 0.170 0.000 1.275 490 Y HN 0.413 nan 8.280 nan 0.000 0.491 491 Y N 0.487 120.960 120.300 0.289 0.000 2.289 491 Y HA 0.381 4.931 4.550 0.000 0.000 0.332 491 Y C 0.082 176.049 175.900 0.113 0.000 1.324 491 Y CA -0.871 57.314 58.100 0.143 0.000 1.478 491 Y CB 0.565 39.081 38.460 0.092 0.000 1.378 491 Y HN 0.428 nan 8.280 nan 0.000 0.558 492 Q N -0.571 119.363 119.800 0.223 0.000 2.553 492 Q HA 0.582 4.922 4.340 0.000 0.000 0.293 492 Q C -1.637 174.344 176.000 -0.032 0.000 1.038 492 Q CA -1.239 54.606 55.803 0.070 0.000 0.777 492 Q CB 2.604 31.360 28.738 0.029 0.000 1.487 492 Q HN 0.315 nan 8.270 nan 0.000 0.426 493 V N 2.050 121.899 119.914 -0.108 0.000 2.607 493 V HA 0.070 4.190 4.120 0.000 0.000 0.289 493 V C 0.154 176.027 176.094 -0.369 0.000 1.053 493 V CA -0.620 61.559 62.300 -0.202 0.000 0.996 493 V CB 0.988 32.703 31.823 -0.179 0.000 0.995 493 V HN 0.644 nan 8.190 nan 0.000 0.476 494 E N 3.386 123.248 120.200 -0.563 0.000 2.608 494 E HA -0.068 4.282 4.350 0.000 0.000 0.259 494 E C 1.241 177.197 176.600 -1.072 0.000 0.951 494 E CA 0.568 56.330 56.400 -1.064 0.000 0.945 494 E CB 0.330 28.878 29.700 -1.921 0.000 0.916 494 E HN 0.726 nan 8.360 nan 0.000 0.477 495 A N 4.003 126.190 122.820 -1.055 0.000 1.940 495 A HA -0.204 4.116 4.320 0.000 0.000 0.219 495 A C 1.788 178.751 177.584 -1.034 0.000 1.176 495 A CA 1.741 53.131 52.037 -1.077 0.000 0.631 495 A CB -1.028 16.922 19.000 -1.749 0.000 0.814 495 A HN 0.888 nan 8.150 nan 0.000 0.446 496 W N -0.212 120.535 121.300 -0.922 0.000 2.525 496 W HA 0.089 4.749 4.660 0.000 0.000 0.259 496 W C 1.421 177.903 176.519 -0.061 0.000 1.253 496 W CA 0.902 58.009 57.345 -0.396 0.000 1.262 496 W CB -0.098 29.343 29.460 -0.032 0.000 1.122 496 W HN 0.122 nan 8.180 nan 0.000 0.607 497 K N 0.387 120.560 120.400 -0.379 0.000 2.167 497 K HA -0.019 4.301 4.320 0.000 0.000 0.203 497 K C 1.768 178.323 176.600 -0.075 0.000 1.052 497 K CA 1.724 57.913 56.287 -0.163 0.000 0.956 497 K CB -0.222 32.109 32.500 -0.283 0.000 0.735 497 K HN 0.302 nan 8.250 nan 0.000 0.451 498 T N -2.767 111.707 114.554 -0.134 0.000 3.085 498 T HA 0.054 4.404 4.350 0.000 0.000 0.264 498 T C 0.004 174.695 174.700 -0.015 0.000 1.019 498 T CA -0.455 61.602 62.100 -0.071 0.000 0.910 498 T CB -0.177 68.624 68.868 -0.111 0.000 1.059 498 T HN 0.047 nan 8.240 nan 0.000 0.542 499 H N 2.427 121.440 119.070 -0.095 0.000 2.646 499 H HA 0.483 5.039 4.556 0.000 0.000 0.325 499 H C -0.020 175.298 175.328 -0.017 0.000 1.075 499 H CA -0.601 55.387 56.048 -0.100 0.000 1.421 499 H CB 1.125 30.786 29.762 -0.168 0.000 1.461 499 H HN 0.210 nan 8.280 nan 0.000 0.525 500 V N 3.480 123.016 119.914 -0.629 0.000 2.304 500 V HA 0.220 4.340 4.120 0.000 0.000 0.262 500 V C -0.479 175.230 176.094 -0.642 0.000 1.061 500 V CA -1.145 60.924 62.300 -0.385 0.000 0.872 500 V CB -0.705 30.994 31.823 -0.206 0.000 1.077 500 V HN 0.634 nan 8.190 nan 0.000 0.480 501 W N 3.754 124.847 121.300 -0.344 0.000 2.417 501 W HA 0.258 4.918 4.660 0.000 0.000 0.332 501 W C 1.542 178.025 176.519 -0.060 0.000 1.413 501 W CA 0.192 57.472 57.345 -0.107 0.000 1.299 501 W CB 0.179 29.689 29.460 0.083 0.000 1.304 501 W HN 0.650 nan 8.180 nan 0.000 0.565 502 Q N 2.078 121.962 119.800 0.140 0.000 2.187 502 Q HA 0.001 4.341 4.340 0.000 0.000 0.199 502 Q C 0.888 176.969 176.000 0.136 0.000 0.957 502 Q CA 1.380 57.241 55.803 0.097 0.000 0.857 502 Q CB 0.029 28.806 28.738 0.065 0.000 0.929 502 Q HN 0.719 nan 8.270 nan 0.000 0.453 503 D N 0.000 120.527 120.400 0.212 0.000 6.856 503 D HA 0.000 4.640 4.640 0.000 0.000 0.175 503 D CA 0.000 54.097 54.000 0.161 0.000 0.868 503 D CB 0.000 40.874 40.800 0.124 0.000 0.688 503 D HN 0.000 nan 8.370 nan 0.000 0.683