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 3dpr_1_B DATA FIRST_RESID 12 DATA SEQUENCE RIIQITRGDS TITSQDVANA IVAYGVWPHY LSSKDASAID KPSQPDTSSN DATA SEQUENCE RFYTLRSVTW SSSSKGWWWK LPDALKDMGI FGENMFYHYL GRSGYTIHVQ DATA SEQUENCE CNASKFHQGT LIVALIPEHQ IASALHGNVN VGYNYTHPGE TGREVKAETR DATA SEQUENCE LNPDLQPTEE YWLNFDGTLL GNITIFPHQF INLRSNNSAT IIAPYVNAVP DATA SEQUENCE MDSMRSHNNW SLVIIPICPL ETSSAINTIP ITISISPMCA EFSGARAKRQ 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.306 176.300 0.009 0.000 0.893 12 R CA 0.000 56.107 56.100 0.011 0.000 0.921 12 R CB 0.000 30.308 30.300 0.014 0.000 0.687 13 I N -0.848 119.725 120.570 0.005 0.000 4.039 13 I HA 0.865 5.035 4.170 0.000 0.000 0.245 13 I C 0.190 176.302 176.117 -0.009 0.000 1.135 13 I CA -1.763 59.537 61.300 -0.000 0.000 1.354 13 I CB 1.499 39.498 38.000 -0.001 0.000 1.382 13 I HN 0.196 nan 8.210 nan 0.000 0.455 14 I N 0.512 121.071 120.570 -0.019 0.000 2.565 14 I HA 0.121 4.291 4.170 0.000 0.000 0.300 14 I C -2.085 174.000 176.117 -0.053 0.000 1.842 14 I CA -0.162 61.117 61.300 -0.035 0.000 1.043 14 I CB 0.829 38.797 38.000 -0.054 0.000 1.628 14 I HN 0.728 nan 8.210 nan 0.000 0.523 15 Q N 7.899 127.673 119.800 -0.043 0.000 2.294 15 Q HA 0.553 4.893 4.340 0.000 0.000 0.264 15 Q C -2.016 173.969 176.000 -0.025 0.000 0.992 15 Q CA -0.757 55.020 55.803 -0.043 0.000 0.747 15 Q CB 1.541 30.265 28.738 -0.022 0.000 1.262 15 Q HN 0.514 nan 8.270 nan 0.000 0.452 16 I N 3.270 123.818 120.570 -0.036 0.000 2.378 16 I HA 0.430 4.600 4.170 0.000 0.000 0.291 16 I C -0.154 176.018 176.117 0.092 0.000 0.992 16 I CA -0.477 60.843 61.300 0.034 0.000 1.154 16 I CB 1.444 39.471 38.000 0.046 0.000 1.315 16 I HN 0.563 nan 8.210 nan 0.000 0.448 17 T N 6.939 121.552 114.554 0.098 0.000 2.829 17 T HA 0.701 5.051 4.350 0.000 0.000 0.280 17 T C -0.066 174.687 174.700 0.087 0.000 0.999 17 T CA -0.827 61.332 62.100 0.099 0.000 0.983 17 T CB 1.885 70.785 68.868 0.054 0.000 0.968 17 T HN 0.333 nan 8.240 nan 0.000 0.446 18 R N 1.404 121.957 120.500 0.088 0.000 2.584 18 R HA 0.623 4.963 4.340 0.000 0.000 0.276 18 R C 0.803 177.096 176.300 -0.012 0.000 1.046 18 R CA -0.288 55.801 56.100 -0.018 0.000 0.906 18 R CB 1.425 31.593 30.300 -0.220 0.000 1.215 18 R HN 0.929 nan 8.270 nan 0.000 0.449 19 G N 2.771 111.554 108.800 -0.028 0.000 2.685 19 G HA2 -0.376 3.584 3.960 0.000 0.000 0.329 19 G HA3 -0.376 3.584 3.960 0.000 0.000 0.329 19 G C -0.048 174.853 174.900 0.003 0.000 1.271 19 G CA 0.997 46.086 45.100 -0.018 0.000 1.003 19 G HN 0.611 nan 8.290 nan 0.000 0.549 20 D N 1.508 121.909 120.400 0.001 0.000 2.491 20 D HA 0.427 5.067 4.640 0.000 0.000 0.228 20 D C 0.543 176.856 176.300 0.021 0.000 1.183 20 D CA 0.862 54.869 54.000 0.012 0.000 0.827 20 D CB 0.183 40.989 40.800 0.011 0.000 0.989 20 D HN 0.679 nan 8.370 nan 0.000 0.494 21 S N -1.171 114.555 115.700 0.043 0.000 2.547 21 S HA 0.742 5.212 4.470 0.000 0.000 0.281 21 S C -0.290 174.380 174.600 0.116 0.000 1.118 21 S CA -0.691 57.555 58.200 0.078 0.000 0.947 21 S CB 2.553 65.835 63.200 0.135 0.000 1.053 21 S HN -0.134 nan 8.310 nan 0.000 0.482 22 T N 2.625 117.202 114.554 0.038 0.000 2.921 22 T HA 0.601 4.951 4.350 0.000 0.000 0.297 22 T C -0.857 173.780 174.700 -0.105 0.000 1.013 22 T CA -0.361 61.744 62.100 0.008 0.000 0.990 22 T CB 0.934 69.800 68.868 -0.002 0.000 1.023 22 T HN 0.537 nan 8.240 nan 0.000 0.447 23 I N 2.777 123.249 120.570 -0.163 0.000 2.707 23 I HA 0.688 4.858 4.170 0.000 0.000 0.309 23 I C 0.743 176.756 176.117 -0.173 0.000 1.001 23 I CA -0.227 60.910 61.300 -0.271 0.000 1.129 23 I CB 2.102 39.780 38.000 -0.535 0.000 1.308 23 I HN 0.837 nan 8.210 nan 0.000 0.466 24 T N -0.458 114.009 114.554 -0.144 0.000 2.865 24 T HA 0.794 5.144 4.350 0.000 0.000 0.294 24 T C -0.709 173.954 174.700 -0.061 0.000 1.119 24 T CA -0.942 61.102 62.100 -0.094 0.000 1.007 24 T CB 1.615 70.449 68.868 -0.057 0.000 1.225 24 T HN 0.493 nan 8.240 nan 0.000 0.515 25 S N -0.045 115.634 115.700 -0.035 0.000 2.545 25 S HA 0.180 4.650 4.470 0.000 0.000 0.259 25 S C 0.323 174.925 174.600 0.004 0.000 1.092 25 S CA -0.564 57.641 58.200 0.008 0.000 1.054 25 S CB 1.158 64.391 63.200 0.055 0.000 1.146 25 S HN 0.676 nan 8.310 nan 0.000 0.447 26 Q N 1.660 121.463 119.800 0.005 0.000 2.561 26 Q HA 0.007 4.347 4.340 0.000 0.000 0.217 26 Q C -0.485 175.522 176.000 0.012 0.000 0.980 26 Q CA 0.931 56.738 55.803 0.006 0.000 0.927 26 Q CB 0.033 28.774 28.738 0.006 0.000 0.980 26 Q HN 0.617 nan 8.270 nan 0.000 0.525 27 D N -0.672 119.739 120.400 0.018 0.000 2.369 27 D HA 0.193 4.833 4.640 0.000 0.000 0.212 27 D C -1.344 174.975 176.300 0.032 0.000 1.326 27 D CA -0.133 53.881 54.000 0.024 0.000 0.933 27 D CB 1.207 42.022 40.800 0.026 0.000 1.516 27 D HN -0.117 nan 8.370 nan 0.000 0.557 28 V N -0.353 119.579 119.914 0.030 0.000 3.130 28 V HA 1.000 5.120 4.120 0.000 0.000 0.310 28 V C -0.181 175.931 176.094 0.029 0.000 1.158 28 V CA -1.155 61.167 62.300 0.036 0.000 1.029 28 V CB 1.649 33.495 31.823 0.038 0.000 1.057 28 V HN 0.556 nan 8.190 nan 0.000 0.436 29 A N 1.231 124.070 122.820 0.032 0.000 2.301 29 A HA 0.451 4.771 4.320 0.000 0.000 0.298 29 A C 0.368 177.958 177.584 0.009 0.000 1.185 29 A CA -0.596 51.456 52.037 0.025 0.000 0.830 29 A CB -0.250 18.772 19.000 0.036 0.000 1.112 29 A HN 0.891 nan 8.150 nan 0.000 0.508 30 N N 1.976 120.678 118.700 0.003 0.000 2.355 30 N HA 0.073 4.813 4.740 0.000 0.000 0.282 30 N C 0.889 176.382 175.510 -0.029 0.000 1.374 30 N CA 0.580 53.625 53.050 -0.009 0.000 0.929 30 N CB 0.314 38.799 38.487 -0.003 0.000 1.278 30 N HN 0.851 nan 8.380 nan 0.000 0.491 31 A N 3.371 126.168 122.820 -0.039 0.000 2.672 31 A HA -0.061 4.259 4.320 0.000 0.000 0.232 31 A C 0.454 177.983 177.584 -0.092 0.000 1.121 31 A CA 0.476 52.473 52.037 -0.067 0.000 0.829 31 A CB 0.323 19.276 19.000 -0.079 0.000 1.027 31 A HN 0.610 nan 8.150 nan 0.000 0.515 32 I N 0.848 121.343 120.570 -0.125 0.000 2.608 32 I HA 0.467 4.637 4.170 0.000 0.000 0.295 32 I C -0.483 175.530 176.117 -0.173 0.000 1.049 32 I CA -0.707 60.511 61.300 -0.136 0.000 1.063 32 I CB 1.947 39.853 38.000 -0.157 0.000 1.248 32 I HN 0.369 nan 8.210 nan 0.000 0.424 33 V N 6.331 126.152 119.914 -0.155 0.000 2.439 33 V HA 0.443 4.563 4.120 0.000 0.000 0.282 33 V C 0.674 176.684 176.094 -0.139 0.000 1.039 33 V CA -0.855 61.336 62.300 -0.181 0.000 0.913 33 V CB 1.445 33.180 31.823 -0.147 0.000 0.983 33 V HN 0.885 nan 8.190 nan 0.000 0.460 34 A N 4.745 127.470 122.820 -0.158 0.000 2.540 34 A HA 0.209 4.529 4.320 0.000 0.000 0.264 34 A C 0.491 178.104 177.584 0.049 0.000 1.080 34 A CA 0.325 52.298 52.037 -0.106 0.000 0.776 34 A CB -1.107 17.862 19.000 -0.052 0.000 1.011 34 A HN 1.075 nan 8.150 nan 0.000 0.514 35 Y N 0.495 120.830 120.300 0.059 0.000 4.879 35 Y HA -0.318 4.232 4.550 0.000 0.000 0.235 35 Y C 1.635 177.562 175.900 0.045 0.000 0.988 35 Y CA 1.633 59.767 58.100 0.057 0.000 1.960 35 Y CB -1.629 36.878 38.460 0.080 0.000 1.534 35 Y HN 2.131 nan 8.280 nan 0.000 0.550 36 G N -0.880 107.996 108.800 0.127 0.000 2.212 36 G HA2 -0.041 3.919 3.960 0.000 0.000 0.255 36 G HA3 -0.041 3.919 3.960 0.000 0.000 0.255 36 G C -0.511 174.468 174.900 0.131 0.000 1.062 36 G CA -0.028 45.133 45.100 0.102 0.000 0.815 36 G HN 0.853 nan 8.290 nan 0.000 0.497 37 V N 0.568 120.570 119.914 0.147 0.000 2.447 37 V HA 0.465 4.585 4.120 0.000 0.000 0.292 37 V C 0.225 176.448 176.094 0.215 0.000 1.021 37 V CA -1.355 61.061 62.300 0.193 0.000 0.850 37 V CB 1.536 33.485 31.823 0.209 0.000 1.005 37 V HN 0.368 nan 8.190 nan 0.000 0.426 38 W N 7.275 128.620 121.300 0.074 0.000 2.253 38 W HA 0.343 5.003 4.660 0.000 0.000 0.322 38 W C -2.307 174.285 176.519 0.121 0.000 1.342 38 W CA -1.948 55.433 57.345 0.059 0.000 1.218 38 W CB 1.140 30.620 29.460 0.032 0.000 1.205 38 W HN 0.382 nan 8.180 nan 0.000 0.551 39 P HA 0.070 nan 4.420 nan 0.000 0.270 39 P C -1.323 176.145 177.300 0.280 0.000 1.223 39 P CA 0.758 63.982 63.100 0.206 0.000 0.785 39 P CB 0.683 32.364 31.700 -0.031 0.000 0.923 40 H N -3.197 115.881 119.070 0.013 0.000 2.967 40 H HA 0.481 5.037 4.556 0.000 0.000 0.318 40 H C -0.994 174.266 175.328 -0.113 0.000 1.375 40 H CA -0.931 55.108 56.048 -0.014 0.000 1.132 40 H CB -0.161 29.637 29.762 0.061 0.000 1.848 40 H HN 0.194 nan 8.280 nan 0.000 0.524 41 Y N 0.039 120.378 120.300 0.065 0.000 2.220 41 Y HA 0.200 4.750 4.550 0.000 0.000 0.347 41 Y C 0.512 176.425 175.900 0.020 0.000 1.311 41 Y CA -0.522 57.563 58.100 -0.025 0.000 1.593 41 Y CB 0.407 38.857 38.460 -0.017 0.000 1.419 41 Y HN 0.533 nan 8.280 nan 0.000 0.614 42 L N 0.886 122.185 121.223 0.127 0.000 2.367 42 L HA 0.212 4.552 4.340 0.000 0.000 0.275 42 L C 0.204 177.126 176.870 0.087 0.000 1.129 42 L CA 0.144 55.015 54.840 0.051 0.000 0.839 42 L CB 0.703 42.734 42.059 -0.046 0.000 1.133 42 L HN 0.514 nan 8.230 nan 0.000 0.453 43 S N 2.401 118.157 115.700 0.094 0.000 2.531 43 S HA 0.088 4.558 4.470 0.000 0.000 0.279 43 S C 1.326 175.945 174.600 0.033 0.000 1.305 43 S CA 0.041 58.282 58.200 0.068 0.000 1.058 43 S CB 0.558 63.798 63.200 0.066 0.000 0.899 43 S HN 0.838 nan 8.310 nan 0.000 0.493 44 S N 4.479 120.192 115.700 0.022 0.000 2.440 44 S HA -0.141 4.329 4.470 0.000 0.000 0.238 44 S C 1.756 176.362 174.600 0.010 0.000 1.010 44 S CA 1.354 59.560 58.200 0.010 0.000 0.972 44 S CB -0.176 63.026 63.200 0.003 0.000 0.774 44 S HN 0.848 nan 8.310 nan 0.000 0.501 45 K N 0.962 121.370 120.400 0.013 0.000 2.137 45 K HA -0.067 4.253 4.320 0.000 0.000 0.202 45 K C 0.942 177.551 176.600 0.015 0.000 1.052 45 K CA 1.350 57.644 56.287 0.012 0.000 0.961 45 K CB 0.017 32.524 32.500 0.011 0.000 0.741 45 K HN 0.102 nan 8.250 nan 0.000 0.452 46 D N 1.154 121.566 120.400 0.021 0.000 2.149 46 D HA 0.062 4.702 4.640 0.000 0.000 0.206 46 D C 0.481 176.788 176.300 0.011 0.000 0.967 46 D CA 0.811 54.824 54.000 0.022 0.000 0.848 46 D CB -0.511 40.309 40.800 0.035 0.000 0.998 46 D HN 0.338 nan 8.370 nan 0.000 0.474 47 A N 0.390 123.212 122.820 0.004 0.000 2.653 47 A HA 0.015 4.335 4.320 0.000 0.000 0.227 47 A C 1.394 178.978 177.584 0.001 0.000 1.066 47 A CA 1.265 53.297 52.037 -0.008 0.000 0.771 47 A CB 0.194 19.188 19.000 -0.009 0.000 0.980 47 A HN 0.161 nan 8.150 nan 0.000 0.507 48 S N 0.146 115.846 115.700 -0.002 0.000 2.691 48 S HA 0.370 4.840 4.470 0.000 0.000 0.258 48 S C 0.971 175.583 174.600 0.019 0.000 1.078 48 S CA 0.721 58.928 58.200 0.012 0.000 1.000 48 S CB -0.236 62.975 63.200 0.019 0.000 0.942 48 S HN 1.885 nan 8.310 nan 0.000 0.521 49 A N 2.861 125.687 122.820 0.009 0.000 2.526 49 A HA 0.227 4.547 4.320 0.000 0.000 0.287 49 A C 0.956 178.553 177.584 0.023 0.000 1.232 49 A CA 0.066 52.116 52.037 0.022 0.000 0.900 49 A CB -1.195 17.806 19.000 0.002 0.000 1.077 49 A HN 0.797 nan 8.150 nan 0.000 0.535 50 I N 0.070 120.660 120.570 0.034 0.000 3.605 50 I HA 0.093 4.263 4.170 0.000 0.000 0.301 50 I C -0.116 176.019 176.117 0.029 0.000 1.267 50 I CA -0.199 61.118 61.300 0.028 0.000 1.236 50 I CB -0.355 37.662 38.000 0.029 0.000 1.010 50 I HN 0.514 nan 8.210 nan 0.000 0.491 51 D N 0.869 121.291 120.400 0.035 0.000 2.340 51 D HA 0.237 4.877 4.640 0.000 0.000 0.240 51 D C -0.696 175.620 176.300 0.028 0.000 1.001 51 D CA -0.857 53.166 54.000 0.038 0.000 0.888 51 D CB 1.173 42.009 40.800 0.060 0.000 1.310 51 D HN 0.060 nan 8.370 nan 0.000 0.474 52 K N 1.743 122.158 120.400 0.025 0.000 2.319 52 K HA 0.121 4.441 4.320 0.000 0.000 0.277 52 K C -2.055 174.555 176.600 0.018 0.000 1.111 52 K CA -0.767 55.528 56.287 0.013 0.000 1.093 52 K CB -0.131 32.376 32.500 0.011 0.000 0.910 52 K HN 0.298 nan 8.250 nan 0.000 0.452 53 P HA -0.032 nan 4.420 nan 0.000 0.269 53 P C -0.575 176.725 177.300 -0.001 0.000 1.215 53 P CA -0.208 62.885 63.100 -0.012 0.000 0.780 53 P CB 0.861 32.539 31.700 -0.036 0.000 0.898 54 S N 1.172 116.878 115.700 0.010 0.000 2.462 54 S HA 0.321 4.791 4.470 0.000 0.000 0.294 54 S C -0.886 173.773 174.600 0.098 0.000 1.144 54 S CA -0.531 57.705 58.200 0.059 0.000 1.088 54 S CB 0.015 63.275 63.200 0.100 0.000 1.009 54 S HN 0.290 nan 8.310 nan 0.000 0.484 55 Q N 4.846 124.702 119.800 0.093 0.000 2.464 55 Q HA 0.310 4.650 4.340 0.000 0.000 0.256 55 Q C -1.907 174.183 176.000 0.151 0.000 1.020 55 Q CA -1.813 54.080 55.803 0.149 0.000 0.716 55 Q CB 1.552 30.365 28.738 0.125 0.000 1.230 55 Q HN 0.493 nan 8.270 nan 0.000 0.494 56 P HA -0.114 nan 4.420 nan 0.000 0.229 56 P C 0.026 177.415 177.300 0.148 0.000 1.160 56 P CA 0.812 64.012 63.100 0.168 0.000 0.777 56 P CB 0.414 32.240 31.700 0.210 0.000 0.814 57 D N -0.690 119.812 120.400 0.170 0.000 3.775 57 D HA -0.203 4.437 4.640 0.000 0.000 0.161 57 D C 1.213 177.574 176.300 0.102 0.000 1.031 57 D CA 2.882 56.967 54.000 0.141 0.000 1.081 57 D CB -1.555 39.309 40.800 0.107 0.000 0.557 57 D HN 0.180 nan 8.370 nan 0.000 0.607 58 T N -1.784 112.812 114.554 0.069 0.000 2.802 58 T HA -0.158 4.192 4.350 0.000 0.000 0.269 58 T C 1.913 176.635 174.700 0.038 0.000 1.062 58 T CA 2.663 64.787 62.100 0.040 0.000 1.133 58 T CB -0.521 68.367 68.868 0.032 0.000 0.852 58 T HN 0.277 nan 8.240 nan 0.000 0.485 59 S N 1.835 117.578 115.700 0.071 0.000 2.357 59 S HA -0.083 4.387 4.470 0.000 0.000 0.221 59 S C 2.592 177.272 174.600 0.133 0.000 1.031 59 S CA 1.232 59.486 58.200 0.091 0.000 0.982 59 S CB -0.461 62.800 63.200 0.102 0.000 0.853 59 S HN 0.861 nan 8.310 nan 0.000 0.458 60 S N 2.992 118.808 115.700 0.192 0.000 2.317 60 S HA 0.032 4.502 4.470 0.000 0.000 0.212 60 S C 0.951 175.658 174.600 0.177 0.000 1.030 60 S CA 0.413 58.810 58.200 0.328 0.000 0.970 60 S CB -0.872 62.585 63.200 0.428 0.000 0.928 60 S HN 0.360 nan 8.310 nan 0.000 0.451 61 N N 3.857 122.625 118.700 0.114 0.000 3.063 61 N HA 0.052 4.792 4.740 0.000 0.000 0.327 61 N C 0.211 175.643 175.510 -0.129 0.000 1.225 61 N CA 0.320 53.372 53.050 0.002 0.000 1.184 61 N CB -0.539 37.951 38.487 0.004 0.000 1.438 61 N HN 0.683 nan 8.380 nan 0.000 0.555 62 R N -1.215 119.128 120.500 -0.262 0.000 2.950 62 R HA 0.464 4.804 4.340 0.000 0.000 0.253 62 R C -0.898 175.067 176.300 -0.559 0.000 1.168 62 R CA -0.720 55.164 56.100 -0.359 0.000 1.014 62 R CB 0.704 30.812 30.300 -0.320 0.000 1.228 62 R HN -0.168 nan 8.270 nan 0.000 0.487 63 F N 0.880 120.608 119.950 -0.369 0.000 2.410 63 F HA 0.342 4.869 4.527 0.000 0.000 0.348 63 F C -0.578 175.028 175.800 -0.325 0.000 1.106 63 F CA -0.084 57.747 58.000 -0.283 0.000 1.163 63 F CB 0.962 39.875 39.000 -0.145 0.000 1.129 63 F HN 0.302 nan 8.300 nan 0.000 0.516 64 Y N 2.094 122.510 120.300 0.194 0.000 2.326 64 Y HA 0.259 4.809 4.550 0.000 0.000 0.329 64 Y C -0.001 175.916 175.900 0.028 0.000 0.973 64 Y CA -1.061 57.065 58.100 0.045 0.000 1.162 64 Y CB 1.864 40.278 38.460 -0.077 0.000 1.147 64 Y HN 0.388 nan 8.280 nan 0.000 0.456 65 T N 4.879 119.527 114.554 0.157 0.000 2.845 65 T HA 0.379 4.729 4.350 0.000 0.000 0.288 65 T C 0.697 175.392 174.700 -0.008 0.000 0.980 65 T CA -0.439 61.678 62.100 0.027 0.000 1.071 65 T CB 0.864 69.720 68.868 -0.019 0.000 0.941 65 T HN 0.458 nan 8.240 nan 0.000 0.487 66 L N 1.820 122.999 121.223 -0.074 0.000 2.699 66 L HA 0.478 4.818 4.340 0.000 0.000 0.146 66 L C 1.059 177.901 176.870 -0.047 0.000 1.639 66 L CA -0.597 54.191 54.840 -0.087 0.000 2.637 66 L CB 0.150 42.096 42.059 -0.189 0.000 2.909 66 L HN 0.457 nan 8.230 nan 0.000 0.694 67 R N -0.170 120.314 120.500 -0.028 0.000 2.371 67 R HA 0.264 4.604 4.340 0.000 0.000 0.312 67 R C -1.061 175.236 176.300 -0.005 0.000 0.980 67 R CA -0.378 55.724 56.100 0.003 0.000 0.867 67 R CB 1.244 31.570 30.300 0.043 0.000 1.163 67 R HN 0.480 nan 8.270 nan 0.000 0.492 68 S N 3.165 118.841 115.700 -0.040 0.000 2.673 68 S HA 0.010 4.480 4.470 0.000 0.000 0.308 68 S C 0.548 175.125 174.600 -0.039 0.000 1.246 68 S CA -0.276 57.886 58.200 -0.065 0.000 1.077 68 S CB 0.395 63.560 63.200 -0.059 0.000 0.814 68 S HN 0.483 nan 8.310 nan 0.000 0.503 69 V N 1.787 121.649 119.914 -0.087 0.000 2.837 69 V HA 0.734 4.854 4.120 0.000 0.000 0.310 69 V C 0.085 176.119 176.094 -0.099 0.000 1.059 69 V CA -0.761 61.478 62.300 -0.102 0.000 1.004 69 V CB 1.593 33.265 31.823 -0.252 0.000 1.045 69 V HN 0.688 nan 8.190 nan 0.000 0.465 70 T N 4.269 118.860 114.554 0.062 0.000 2.758 70 T HA 0.360 4.710 4.350 0.000 0.000 0.285 70 T C -0.875 174.030 174.700 0.342 0.000 0.981 70 T CA 0.108 62.293 62.100 0.141 0.000 0.965 70 T CB 0.780 69.721 68.868 0.120 0.000 0.927 70 T HN 0.885 nan 8.240 nan 0.000 0.448 71 W N 4.687 126.045 121.300 0.097 0.000 2.351 71 W HA 0.609 5.269 4.660 0.000 0.000 0.311 71 W C 0.077 176.696 176.519 0.167 0.000 1.168 71 W CA -1.091 56.398 57.345 0.240 0.000 1.200 71 W CB 0.621 30.170 29.460 0.148 0.000 1.221 71 W HN 0.729 nan 8.180 nan 0.000 0.519 72 S N 1.978 117.869 115.700 0.318 0.000 2.732 72 S HA 0.422 4.892 4.470 0.000 0.000 0.293 72 S C 0.532 175.150 174.600 0.030 0.000 1.159 72 S CA -0.122 58.093 58.200 0.026 0.000 0.847 72 S CB 1.232 64.479 63.200 0.079 0.000 1.169 72 S HN 0.530 nan 8.310 nan 0.000 0.501 73 S N 0.517 116.207 115.700 -0.017 0.000 2.547 73 S HA -0.027 4.443 4.470 0.000 0.000 0.235 73 S C 1.302 175.954 174.600 0.087 0.000 0.980 73 S CA 0.790 59.001 58.200 0.019 0.000 0.941 73 S CB -0.859 62.337 63.200 -0.005 0.000 0.763 73 S HN 1.009 nan 8.310 nan 0.000 0.532 74 S N -0.375 115.383 115.700 0.096 0.000 2.540 74 S HA 0.303 4.773 4.470 0.000 0.000 0.222 74 S C 0.500 175.128 174.600 0.046 0.000 1.008 74 S CA -0.530 57.707 58.200 0.061 0.000 0.939 74 S CB 0.018 63.236 63.200 0.030 0.000 0.865 74 S HN 0.228 nan 8.310 nan 0.000 0.499 75 S N 2.061 117.850 115.700 0.148 0.000 2.564 75 S HA 0.385 4.855 4.470 0.000 0.000 0.278 75 S C 0.726 175.225 174.600 -0.169 0.000 1.333 75 S CA -0.430 57.784 58.200 0.023 0.000 1.048 75 S CB 0.849 64.256 63.200 0.345 0.000 0.900 75 S HN 0.184 nan 8.310 nan 0.000 0.505 76 K N 1.038 121.143 120.400 -0.492 0.000 2.435 76 K HA 0.340 4.660 4.320 0.000 0.000 0.199 76 K C 0.728 176.925 176.600 -0.672 0.000 1.153 76 K CA 0.349 56.269 56.287 -0.611 0.000 0.974 76 K CB 0.868 32.875 32.500 -0.822 0.000 0.997 76 K HN 0.828 nan 8.250 nan 0.000 0.547 77 G N -0.099 108.105 108.800 -0.993 0.000 2.347 77 G HA2 0.307 4.267 3.960 0.000 0.000 0.303 77 G HA3 0.307 4.267 3.960 0.000 0.000 0.303 77 G C -1.785 172.561 174.900 -0.924 0.000 1.481 77 G CA -1.007 43.641 45.100 -0.754 0.000 0.914 77 G HN -0.020 nan 8.290 nan 0.000 0.638 78 W N -0.306 120.932 121.300 -0.103 0.000 3.075 78 W HA 0.748 5.408 4.660 0.000 0.000 0.334 78 W C -0.779 175.479 176.519 -0.435 0.000 1.243 78 W CA -1.288 55.793 57.345 -0.440 0.000 1.170 78 W CB 2.163 31.307 29.460 -0.527 0.000 1.452 78 W HN 0.915 nan 8.180 nan 0.000 0.572 79 W N 0.182 121.101 121.300 -0.636 0.000 3.137 79 W HA 0.639 5.299 4.660 0.000 0.000 0.324 79 W C -1.899 174.178 176.519 -0.737 0.000 1.253 79 W CA -1.712 55.349 57.345 -0.474 0.000 1.183 79 W CB 0.930 30.210 29.460 -0.301 0.000 1.424 79 W HN 0.491 nan 8.180 nan 0.000 0.566 80 W N 1.177 122.718 121.300 0.403 0.000 2.962 80 W HA 0.512 5.172 4.660 0.000 0.000 0.341 80 W C -0.587 176.113 176.519 0.303 0.000 1.155 80 W CA -1.184 56.352 57.345 0.319 0.000 1.165 80 W CB 2.587 32.095 29.460 0.081 0.000 1.435 80 W HN 0.004 nan 8.180 nan 0.000 0.546 81 K N 1.711 122.381 120.400 0.450 0.000 2.207 81 K HA 0.684 5.004 4.320 0.000 0.000 0.255 81 K C -0.888 175.792 176.600 0.133 0.000 0.941 81 K CA -0.920 55.498 56.287 0.217 0.000 0.825 81 K CB 2.404 34.948 32.500 0.073 0.000 1.119 81 K HN 0.265 nan 8.250 nan 0.000 0.430 82 L N 4.074 125.372 121.223 0.125 0.000 2.346 82 L HA 0.384 4.724 4.340 0.000 0.000 0.276 82 L C -1.788 175.171 176.870 0.148 0.000 1.006 82 L CA -2.040 52.834 54.840 0.057 0.000 0.817 82 L CB 2.004 44.010 42.059 -0.088 0.000 1.272 82 L HN 0.479 nan 8.230 nan 0.000 0.421 83 P HA -0.064 nan 4.420 nan 0.000 0.224 83 P C 0.186 177.568 177.300 0.137 0.000 1.190 83 P CA 0.731 63.933 63.100 0.170 0.000 0.644 83 P CB 0.537 32.460 31.700 0.372 0.000 0.895 84 D N -1.534 119.008 120.400 0.237 0.000 4.473 84 D HA -0.372 4.268 4.640 0.000 0.000 0.201 84 D C 1.654 178.063 176.300 0.181 0.000 0.853 84 D CA 3.049 57.193 54.000 0.239 0.000 1.930 84 D CB -1.952 38.916 40.800 0.113 0.000 1.102 84 D HN 0.290 nan 8.370 nan 0.000 0.417 85 A N -0.097 122.796 122.820 0.123 0.000 1.886 85 A HA -0.244 4.076 4.320 0.000 0.000 0.240 85 A C 1.936 179.541 177.584 0.036 0.000 1.875 85 A CA 3.444 55.541 52.037 0.099 0.000 0.760 85 A CB -1.562 17.474 19.000 0.060 0.000 0.849 85 A HN 0.845 nan 8.150 nan 0.000 0.505 86 L N 0.260 121.460 121.223 -0.038 0.000 2.955 86 L HA 0.157 4.497 4.340 0.000 0.000 0.238 86 L C 1.367 178.246 176.870 0.015 0.000 1.359 86 L CA 0.507 55.264 54.840 -0.138 0.000 1.214 86 L CB -0.437 41.389 42.059 -0.389 0.000 1.600 86 L HN 0.532 nan 8.230 nan 0.000 0.442 87 K N -1.984 118.469 120.400 0.088 0.000 2.418 87 K HA 0.060 4.380 4.320 0.000 0.000 0.195 87 K C 0.163 176.720 176.600 -0.073 0.000 1.035 87 K CA 0.448 56.804 56.287 0.116 0.000 1.003 87 K CB 0.253 32.966 32.500 0.356 0.000 0.793 87 K HN 0.235 nan 8.250 nan 0.000 0.494 88 D N 0.618 120.983 120.400 -0.060 0.000 2.433 88 D HA 0.100 4.740 4.640 0.000 0.000 0.211 88 D C -0.107 176.105 176.300 -0.148 0.000 1.114 88 D CA 0.187 54.134 54.000 -0.088 0.000 0.837 88 D CB 0.454 41.239 40.800 -0.026 0.000 0.984 88 D HN 0.126 nan 8.370 nan 0.000 0.505 89 M N 1.245 120.690 119.600 -0.259 0.000 2.151 89 M HA 0.339 4.819 4.480 0.000 0.000 0.349 89 M C 1.269 177.343 176.300 -0.376 0.000 1.284 89 M CA -0.316 54.666 55.300 -0.530 0.000 1.173 89 M CB -0.139 31.719 32.600 -1.237 0.000 1.469 89 M HN -0.034 nan 8.290 nan 0.000 0.439 90 G N 4.350 113.081 108.800 -0.114 0.000 2.546 90 G HA2 -0.282 3.678 3.960 0.000 0.000 0.346 90 G HA3 -0.282 3.678 3.960 0.000 0.000 0.346 90 G C 1.101 176.063 174.900 0.103 0.000 1.334 90 G CA 0.180 45.325 45.100 0.075 0.000 0.925 90 G HN 0.774 nan 8.290 nan 0.000 0.537 91 I N -2.075 118.590 120.570 0.159 0.000 2.143 91 I HA -0.214 3.956 4.170 0.000 0.000 0.245 91 I C 2.383 178.565 176.117 0.110 0.000 1.068 91 I CA 3.141 64.505 61.300 0.106 0.000 1.326 91 I CB -2.094 35.980 38.000 0.124 0.000 1.028 91 I HN 0.559 nan 8.210 nan 0.000 0.412 92 F N 2.613 122.639 119.950 0.127 0.000 2.032 92 F HA -0.198 4.329 4.527 0.000 0.000 0.297 92 F C 2.667 178.458 175.800 -0.016 0.000 1.125 92 F CA 2.891 60.990 58.000 0.166 0.000 1.202 92 F CB -0.911 38.268 39.000 0.298 0.000 0.958 92 F HN 0.181 nan 8.300 nan 0.000 0.491 93 G N -0.132 108.792 108.800 0.205 0.000 2.514 93 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 93 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 93 G C 1.485 176.168 174.900 -0.362 0.000 1.198 93 G CA 1.062 46.104 45.100 -0.096 0.000 0.780 93 G HN 0.400 nan 8.290 nan 0.000 0.565 94 E N 1.186 121.255 120.200 -0.218 0.000 2.026 94 E HA -0.177 4.173 4.350 0.000 0.000 0.206 94 E C 2.385 178.939 176.600 -0.076 0.000 1.028 94 E CA 1.053 57.384 56.400 -0.114 0.000 0.845 94 E CB -0.799 28.917 29.700 0.026 0.000 0.772 94 E HN 0.326 nan 8.360 nan 0.000 0.462 95 N N 0.701 119.268 118.700 -0.223 0.000 2.242 95 N HA -0.215 4.525 4.740 0.000 0.000 0.191 95 N C 1.838 177.022 175.510 -0.543 0.000 1.005 95 N CA 1.163 53.916 53.050 -0.496 0.000 0.877 95 N CB -0.328 37.497 38.487 -1.105 0.000 0.983 95 N HN 0.234 nan 8.380 nan 0.000 0.439 96 M N -0.454 118.899 119.600 -0.412 0.000 2.067 96 M HA -0.140 4.340 4.480 0.000 0.000 0.260 96 M C 1.666 178.144 176.300 0.296 0.000 1.069 96 M CA 1.635 56.913 55.300 -0.037 0.000 1.117 96 M CB -0.069 32.521 32.600 -0.015 0.000 1.334 96 M HN 0.073 nan 8.290 nan 0.000 0.407 97 F N -1.764 118.196 119.950 0.018 0.000 2.179 97 F HA -0.171 4.356 4.527 0.000 0.000 0.292 97 F C 1.989 177.754 175.800 -0.057 0.000 1.089 97 F CA 0.246 58.236 58.000 -0.017 0.000 1.295 97 F CB -0.579 38.356 39.000 -0.108 0.000 1.041 97 F HN 0.052 nan 8.300 nan 0.000 0.487 98 Y N -0.119 120.219 120.300 0.063 0.000 2.348 98 Y HA -0.208 4.342 4.550 0.000 0.000 0.285 98 Y C 0.392 176.126 175.900 -0.276 0.000 1.173 98 Y CA 1.099 59.103 58.100 -0.160 0.000 1.263 98 Y CB -0.982 37.279 38.460 -0.331 0.000 0.974 98 Y HN 0.068 nan 8.280 nan 0.000 0.547 99 H N -2.873 116.319 119.070 0.204 0.000 2.492 99 H HA 0.126 4.682 4.556 0.000 0.000 0.345 99 H C 0.450 175.951 175.328 0.287 0.000 1.136 99 H CA -0.792 55.391 56.048 0.225 0.000 1.202 99 H CB 0.841 30.742 29.762 0.232 0.000 1.524 99 H HN -0.073 nan 8.280 nan 0.000 0.506 100 Y N 2.768 123.221 120.300 0.254 0.000 2.070 100 Y HA -0.046 4.504 4.550 0.000 0.000 0.280 100 Y C -0.175 175.859 175.900 0.224 0.000 1.148 100 Y CA 1.501 59.717 58.100 0.192 0.000 1.125 100 Y CB -0.102 38.443 38.460 0.142 0.000 0.975 100 Y HN 0.413 nan 8.280 nan 0.000 0.492 101 L N 0.082 121.319 121.223 0.025 0.000 2.334 101 L HA 0.649 4.989 4.340 0.000 0.000 0.272 101 L C 0.189 177.084 176.870 0.042 0.000 1.020 101 L CA -0.379 54.358 54.840 -0.173 0.000 0.812 101 L CB 1.668 43.555 42.059 -0.287 0.000 1.264 101 L HN 0.275 nan 8.230 nan 0.000 0.439 102 G N 1.377 110.161 108.800 -0.027 0.000 2.698 102 G HA2 0.625 4.585 3.960 0.000 0.000 0.293 102 G HA3 0.625 4.585 3.960 0.000 0.000 0.293 102 G C -2.073 172.700 174.900 -0.211 0.000 1.437 102 G CA -0.578 44.439 45.100 -0.138 0.000 0.852 102 G HN 0.541 nan 8.290 nan 0.000 0.499 103 R N -0.549 119.716 120.500 -0.392 0.000 2.626 103 R HA 0.748 5.088 4.340 0.000 0.000 0.274 103 R C -1.491 174.636 176.300 -0.288 0.000 1.031 103 R CA -0.392 55.470 56.100 -0.396 0.000 0.898 103 R CB 2.040 31.887 30.300 -0.756 0.000 1.222 103 R HN 1.127 nan 8.270 nan 0.000 0.455 104 S N 1.664 117.348 115.700 -0.026 0.000 2.597 104 S HA 0.580 5.050 4.470 0.000 0.000 0.274 104 S C -1.361 172.981 174.600 -0.430 0.000 1.132 104 S CA -0.196 57.866 58.200 -0.230 0.000 0.835 104 S CB 1.282 64.378 63.200 -0.173 0.000 1.092 104 S HN 0.885 nan 8.310 nan 0.000 0.457 105 G N 0.891 109.342 108.800 -0.582 0.000 2.471 105 G HA2 0.756 4.716 3.960 0.000 0.000 0.332 105 G HA3 0.756 4.716 3.960 0.000 0.000 0.332 105 G C -1.801 172.519 174.900 -0.966 0.000 1.176 105 G CA -0.621 44.018 45.100 -0.769 0.000 0.949 105 G HN 0.628 nan 8.290 nan 0.000 0.488 106 Y N -1.487 118.659 120.300 -0.257 0.000 2.605 106 Y HA 0.621 5.171 4.550 0.000 0.000 0.343 106 Y C 0.293 175.988 175.900 -0.342 0.000 1.036 106 Y CA -1.117 56.812 58.100 -0.286 0.000 1.065 106 Y CB 1.775 40.069 38.460 -0.277 0.000 1.288 106 Y HN 0.378 nan 8.280 nan 0.000 0.481 107 T N 3.841 118.289 114.554 -0.178 0.000 2.758 107 T HA 0.494 4.844 4.350 0.000 0.000 0.285 107 T C -0.731 173.906 174.700 -0.105 0.000 0.981 107 T CA -0.441 61.533 62.100 -0.210 0.000 0.965 107 T CB 0.042 68.740 68.868 -0.283 0.000 0.927 107 T HN 0.253 nan 8.240 nan 0.000 0.448 108 I N 4.218 124.741 120.570 -0.078 0.000 2.328 108 I HA 0.285 4.455 4.170 0.000 0.000 0.287 108 I C -0.061 176.093 176.117 0.062 0.000 1.012 108 I CA -0.805 60.462 61.300 -0.054 0.000 1.195 108 I CB 0.569 38.468 38.000 -0.168 0.000 1.350 108 I HN 0.654 nan 8.210 nan 0.000 0.464 109 H N 6.010 125.079 119.070 -0.002 0.000 2.685 109 H HA 0.531 5.087 4.556 0.000 0.000 0.307 109 H C -1.267 173.979 175.328 -0.138 0.000 1.017 109 H CA -0.472 55.540 56.048 -0.059 0.000 1.237 109 H CB 1.314 31.046 29.762 -0.049 0.000 1.409 109 H HN 0.284 nan 8.280 nan 0.000 0.488 110 V N 7.156 126.803 119.914 -0.445 0.000 2.385 110 V HA 0.213 4.333 4.120 0.000 0.000 0.269 110 V C -0.155 175.586 176.094 -0.589 0.000 1.043 110 V CA -0.443 61.579 62.300 -0.463 0.000 0.906 110 V CB 0.929 32.566 31.823 -0.309 0.000 0.995 110 V HN 0.783 nan 8.190 nan 0.000 0.467 111 Q N 4.687 124.172 119.800 -0.525 0.000 2.345 111 Q HA 0.638 4.978 4.340 0.000 0.000 0.268 111 Q C -0.772 175.103 176.000 -0.208 0.000 1.054 111 Q CA -0.761 54.811 55.803 -0.385 0.000 0.835 111 Q CB 2.171 30.699 28.738 -0.349 0.000 1.339 111 Q HN 0.685 nan 8.270 nan 0.000 0.447 112 C N 4.197 123.425 119.300 -0.120 0.000 3.140 112 C HA 0.352 4.812 4.460 0.000 0.000 0.374 112 C C -1.088 173.891 174.990 -0.018 0.000 1.055 112 C CA -0.637 58.349 59.018 -0.053 0.000 1.315 112 C CB 0.096 27.832 27.740 -0.006 0.000 1.732 112 C HN 1.005 nan 8.230 nan 0.000 0.532 113 N N 4.158 122.837 118.700 -0.035 0.000 2.408 113 N HA 0.784 5.524 4.740 0.000 0.000 0.260 113 N C 0.189 175.655 175.510 -0.074 0.000 1.242 113 N CA 0.348 53.376 53.050 -0.036 0.000 0.959 113 N CB 1.784 40.248 38.487 -0.038 0.000 1.201 113 N HN 1.061 nan 8.380 nan 0.000 0.511 114 A N -0.351 122.406 122.820 -0.104 0.000 2.196 114 A HA 0.636 4.956 4.320 0.000 0.000 0.174 114 A C -0.522 176.946 177.584 -0.193 0.000 1.272 114 A CA 0.398 52.266 52.037 -0.283 0.000 2.185 114 A CB -0.038 18.755 19.000 -0.346 0.000 2.596 114 A HN 1.113 nan 8.150 nan 0.000 1.043 115 S N -1.383 114.288 115.700 -0.048 0.000 2.595 115 S HA 0.376 4.846 4.470 0.000 0.000 0.270 115 S C -0.353 174.460 174.600 0.353 0.000 1.145 115 S CA 0.193 58.554 58.200 0.268 0.000 0.825 115 S CB 1.052 64.534 63.200 0.469 0.000 1.107 115 S HN 0.533 nan 8.310 nan 0.000 0.461 116 K N 1.079 121.652 120.400 0.288 0.000 2.362 116 K HA -0.050 4.271 4.320 0.000 0.000 0.202 116 K C 0.209 176.897 176.600 0.147 0.000 1.045 116 K CA 1.328 57.742 56.287 0.213 0.000 0.936 116 K CB -0.481 32.158 32.500 0.232 0.000 0.747 116 K HN 0.598 nan 8.250 nan 0.000 0.467 117 F N 0.711 120.706 119.950 0.074 0.000 2.819 117 F HA 0.186 4.713 4.527 0.000 0.000 0.294 117 F C 0.073 175.676 175.800 -0.329 0.000 1.166 117 F CA -0.484 57.448 58.000 -0.112 0.000 1.374 117 F CB -0.008 38.878 39.000 -0.190 0.000 0.956 117 F HN -0.010 nan 8.300 nan 0.000 0.509 118 H N -1.244 117.865 119.070 0.065 0.000 2.907 118 H HA 0.620 5.176 4.556 0.000 0.000 0.361 118 H C -0.668 174.655 175.328 -0.008 0.000 1.194 118 H CA -1.124 54.932 56.048 0.013 0.000 1.152 118 H CB 1.384 31.142 29.762 -0.008 0.000 1.867 118 H HN 0.094 nan 8.280 nan 0.000 0.561 119 Q N 0.353 120.226 119.800 0.123 0.000 2.379 119 Q HA 0.726 5.066 4.340 0.000 0.000 0.278 119 Q C -1.047 175.022 176.000 0.116 0.000 1.068 119 Q CA -1.257 54.601 55.803 0.092 0.000 0.816 119 Q CB 3.288 32.055 28.738 0.048 0.000 1.387 119 Q HN 0.987 nan 8.270 nan 0.000 0.413 120 G N 0.646 109.559 108.800 0.188 0.000 2.358 120 G HA2 0.447 4.407 3.960 0.000 0.000 0.303 120 G HA3 0.447 4.407 3.960 0.000 0.000 0.303 120 G C -1.485 173.661 174.900 0.411 0.000 1.537 120 G CA -0.420 44.891 45.100 0.350 0.000 0.928 120 G HN 0.647 nan 8.290 nan 0.000 0.656 121 T N 0.636 115.439 114.554 0.414 0.000 3.032 121 T HA 0.656 5.006 4.350 0.000 0.000 0.312 121 T C -0.489 174.312 174.700 0.167 0.000 1.078 121 T CA -0.555 61.700 62.100 0.258 0.000 1.028 121 T CB 1.544 70.512 68.868 0.167 0.000 1.091 121 T HN 0.575 nan 8.240 nan 0.000 0.457 122 L N 2.957 124.258 121.223 0.130 0.000 2.365 122 L HA 0.626 4.966 4.340 0.000 0.000 0.273 122 L C -0.604 176.380 176.870 0.190 0.000 1.000 122 L CA -1.165 53.695 54.840 0.033 0.000 0.819 122 L CB 1.926 43.884 42.059 -0.169 0.000 1.284 122 L HN 0.582 nan 8.230 nan 0.000 0.418 123 I N 3.460 124.119 120.570 0.149 0.000 2.301 123 I HA 0.217 4.387 4.170 0.000 0.000 0.292 123 I C -0.351 175.715 176.117 -0.086 0.000 1.046 123 I CA -0.543 60.750 61.300 -0.012 0.000 1.282 123 I CB 1.253 39.295 38.000 0.070 0.000 1.409 123 I HN 0.189 nan 8.210 nan 0.000 0.484 124 V N 5.875 125.681 119.914 -0.180 0.000 2.350 124 V HA 0.788 4.909 4.120 0.000 0.000 0.276 124 V C 0.255 176.272 176.094 -0.129 0.000 1.028 124 V CA -0.470 61.757 62.300 -0.122 0.000 0.860 124 V CB 1.027 32.773 31.823 -0.128 0.000 0.990 124 V HN 0.821 nan 8.190 nan 0.000 0.453 125 A N 5.411 128.181 122.820 -0.083 0.000 2.427 125 A HA 0.778 5.098 4.320 0.000 0.000 0.298 125 A C -1.194 176.356 177.584 -0.057 0.000 1.036 125 A CA -0.478 51.521 52.037 -0.063 0.000 0.701 125 A CB 1.545 20.481 19.000 -0.108 0.000 1.250 125 A HN 0.804 nan 8.150 nan 0.000 0.412 126 L N 2.980 124.208 121.223 0.008 0.000 2.282 126 L HA 0.612 4.952 4.340 0.000 0.000 0.288 126 L C -1.395 175.656 176.870 0.302 0.000 1.033 126 L CA -0.736 54.165 54.840 0.101 0.000 0.807 126 L CB 1.144 43.187 42.059 -0.026 0.000 1.209 126 L HN 0.681 nan 8.230 nan 0.000 0.423 127 I N 6.877 127.601 120.570 0.256 0.000 2.474 127 I HA 0.469 4.639 4.170 0.000 0.000 0.294 127 I C -2.199 174.073 176.117 0.258 0.000 1.005 127 I CA -2.197 59.201 61.300 0.163 0.000 1.113 127 I CB 2.103 39.799 38.000 -0.507 0.000 1.289 127 I HN 0.380 nan 8.210 nan 0.000 0.436 128 P HA 0.141 nan 4.420 nan 0.000 0.282 128 P C -0.733 176.519 177.300 -0.080 0.000 1.249 128 P CA -0.157 62.730 63.100 -0.355 0.000 0.806 128 P CB 0.639 32.133 31.700 -0.344 0.000 0.984 129 E N -0.068 120.056 120.200 -0.126 0.000 2.103 129 E HA -0.269 4.081 4.350 0.000 0.000 0.186 129 E C 0.118 176.738 176.600 0.033 0.000 1.392 129 E CA 0.954 57.346 56.400 -0.013 0.000 0.691 129 E CB -2.271 27.403 29.700 -0.044 0.000 1.068 129 E HN 0.628 nan 8.360 nan 0.000 0.328 130 H N 1.033 120.052 119.070 -0.085 0.000 3.109 130 H HA 0.172 4.728 4.556 0.000 0.000 0.266 130 H C 0.224 175.452 175.328 -0.165 0.000 1.334 130 H CA -0.142 55.821 56.048 -0.142 0.000 1.456 130 H CB 0.349 29.978 29.762 -0.221 0.000 1.587 130 H HN 0.221 nan 8.280 nan 0.000 0.500 131 Q N 6.522 126.143 119.800 -0.298 0.000 2.377 131 Q HA 0.236 4.576 4.340 0.000 0.000 0.249 131 Q C -0.152 175.603 176.000 -0.408 0.000 1.005 131 Q CA -0.647 54.974 55.803 -0.304 0.000 0.912 131 Q CB 0.372 29.021 28.738 -0.149 0.000 1.223 131 Q HN 0.666 nan 8.270 nan 0.000 0.459 132 I N 1.164 121.436 120.570 -0.497 0.000 3.211 132 I HA 0.485 4.656 4.170 0.000 0.000 0.297 132 I C 0.058 176.072 176.117 -0.173 0.000 1.095 132 I CA -0.871 60.210 61.300 -0.364 0.000 1.239 132 I CB 0.823 38.626 38.000 -0.329 0.000 1.455 132 I HN 0.535 nan 8.210 nan 0.000 0.630 133 A N 1.776 124.537 122.820 -0.099 0.000 2.335 133 A HA 0.565 4.886 4.320 0.000 0.000 0.304 133 A C -0.106 177.445 177.584 -0.056 0.000 1.118 133 A CA -0.640 51.352 52.037 -0.075 0.000 0.757 133 A CB 0.744 19.698 19.000 -0.078 0.000 1.188 133 A HN 0.756 nan 8.150 nan 0.000 0.460 134 S N 1.498 117.167 115.700 -0.051 0.000 2.558 134 S HA 0.288 4.758 4.470 0.000 0.000 0.287 134 S C 0.856 175.413 174.600 -0.071 0.000 1.321 134 S CA 0.120 58.286 58.200 -0.055 0.000 1.048 134 S CB 0.831 63.995 63.200 -0.059 0.000 0.844 134 S HN 1.703 nan 8.310 nan 0.000 0.512 135 A N 2.983 125.755 122.820 -0.080 0.000 2.728 135 A HA 0.533 4.853 4.320 0.000 0.000 0.258 135 A C 0.081 177.598 177.584 -0.112 0.000 1.454 135 A CA -0.354 51.634 52.037 -0.081 0.000 1.146 135 A CB -0.908 18.050 19.000 -0.069 0.000 0.985 135 A HN 0.755 nan 8.150 nan 0.000 0.603 136 L N -1.163 119.975 121.223 -0.141 0.000 2.479 136 L HA 0.399 4.739 4.340 0.000 0.000 0.255 136 L C -0.921 175.819 176.870 -0.216 0.000 1.026 136 L CA -1.277 53.386 54.840 -0.295 0.000 0.842 136 L CB 2.074 43.934 42.059 -0.331 0.000 1.444 136 L HN 0.570 nan 8.230 nan 0.000 0.409 137 H N -0.012 119.045 119.070 -0.021 0.000 2.594 137 H HA 0.723 5.279 4.556 0.000 0.000 0.304 137 H C 0.425 175.744 175.328 -0.015 0.000 1.068 137 H CA -0.013 56.024 56.048 -0.017 0.000 1.308 137 H CB 0.830 30.583 29.762 -0.014 0.000 1.409 137 H HN 0.829 nan 8.280 nan 0.000 0.460 138 G N 2.505 111.339 108.800 0.056 0.000 2.587 138 G HA2 -0.314 3.646 3.960 0.000 0.000 0.212 138 G HA3 -0.314 3.646 3.960 0.000 0.000 0.212 138 G C -0.285 174.611 174.900 -0.007 0.000 1.327 138 G CA -0.564 44.551 45.100 0.025 0.000 0.898 138 G HN 0.760 nan 8.290 nan 0.000 0.551 139 N N 0.829 119.527 118.700 -0.005 0.000 2.874 139 N HA 0.221 4.962 4.740 0.000 0.000 0.316 139 N C 0.579 176.077 175.510 -0.021 0.000 1.205 139 N CA 0.899 53.943 53.050 -0.011 0.000 1.180 139 N CB -0.827 37.657 38.487 -0.004 0.000 1.450 139 N HN 1.417 nan 8.380 nan 0.000 0.528 140 V N -0.319 119.575 119.914 -0.034 0.000 2.919 140 V HA 0.658 4.778 4.120 0.000 0.000 0.316 140 V C -0.000 176.077 176.094 -0.028 0.000 1.077 140 V CA -1.046 61.231 62.300 -0.039 0.000 0.977 140 V CB 2.136 33.917 31.823 -0.070 0.000 1.039 140 V HN 0.209 nan 8.190 nan 0.000 0.441 141 N N 0.868 119.559 118.700 -0.016 0.000 3.184 141 N HA 0.677 5.417 4.740 0.000 0.000 0.353 141 N C -1.161 174.350 175.510 0.001 0.000 1.441 141 N CA -0.350 52.697 53.050 -0.005 0.000 0.723 141 N CB 2.038 40.534 38.487 0.014 0.000 1.547 141 N HN 0.672 nan 8.380 nan 0.000 0.624 142 V N -0.175 119.755 119.914 0.027 0.000 2.630 142 V HA 0.624 4.744 4.120 0.000 0.000 0.305 142 V C 0.620 176.797 176.094 0.139 0.000 1.046 142 V CA -0.890 61.446 62.300 0.061 0.000 0.934 142 V CB 1.298 33.153 31.823 0.054 0.000 1.003 142 V HN 0.709 nan 8.190 nan 0.000 0.451 143 G N 0.712 109.659 108.800 0.246 0.000 2.320 143 G HA2 0.320 4.280 3.960 0.000 0.000 0.300 143 G HA3 0.320 4.280 3.960 0.000 0.000 0.300 143 G C 0.159 175.293 174.900 0.390 0.000 1.126 143 G CA -0.192 45.130 45.100 0.370 0.000 0.896 143 G HN 0.795 nan 8.290 nan 0.000 0.436 144 Y N 3.328 123.719 120.300 0.152 0.000 2.038 144 Y HA -0.409 4.141 4.550 0.000 0.000 0.266 144 Y C 2.561 178.526 175.900 0.108 0.000 1.220 144 Y CA 2.649 60.804 58.100 0.092 0.000 1.107 144 Y CB 0.078 38.508 38.460 -0.050 0.000 0.932 144 Y HN 0.547 nan 8.280 nan 0.000 0.500 145 N N -0.740 118.109 118.700 0.250 0.000 2.258 145 N HA -0.244 4.496 4.740 0.000 0.000 0.187 145 N C 1.443 176.850 175.510 -0.171 0.000 1.012 145 N CA 2.036 55.073 53.050 -0.023 0.000 0.870 145 N CB -0.589 37.716 38.487 -0.305 0.000 0.977 145 N HN 0.577 nan 8.380 nan 0.000 0.434 146 Y N 0.172 120.575 120.300 0.171 0.000 2.397 146 Y HA 0.008 4.558 4.550 0.000 0.000 0.292 146 Y C 2.211 178.242 175.900 0.219 0.000 1.115 146 Y CA 0.941 59.137 58.100 0.159 0.000 1.208 146 Y CB -0.137 38.404 38.460 0.135 0.000 1.046 146 Y HN 0.061 nan 8.280 nan 0.000 0.552 147 T N -3.015 111.725 114.554 0.310 0.000 3.312 147 T HA 0.115 4.465 4.350 0.000 0.000 0.251 147 T C -0.376 174.322 174.700 -0.004 0.000 1.012 147 T CA 0.066 62.294 62.100 0.213 0.000 0.925 147 T CB -0.793 68.107 68.868 0.053 0.000 1.049 147 T HN 0.251 nan 8.240 nan 0.000 0.583 148 H N 1.119 120.194 119.070 0.007 0.000 2.511 148 H HA 0.303 4.859 4.556 0.000 0.000 0.228 148 H C -1.892 173.466 175.328 0.050 0.000 1.424 148 H CA -1.518 54.529 56.048 -0.002 0.000 1.321 148 H CB 1.224 30.911 29.762 -0.125 0.000 1.720 148 H HN 0.164 nan 8.280 nan 0.000 0.512 149 P HA 0.049 nan 4.420 nan 0.000 0.220 149 P C 1.031 178.379 177.300 0.079 0.000 1.152 149 P CA 1.575 64.701 63.100 0.044 0.000 0.812 149 P CB 0.962 32.613 31.700 -0.081 0.000 0.792 150 G N 1.496 110.372 108.800 0.126 0.000 2.527 150 G HA2 -0.259 3.701 3.960 0.000 0.000 0.227 150 G HA3 -0.259 3.701 3.960 0.000 0.000 0.227 150 G C 0.801 175.801 174.900 0.166 0.000 1.291 150 G CA 0.305 45.488 45.100 0.140 0.000 0.904 150 G HN 0.349 nan 8.290 nan 0.000 0.577 151 E N -0.378 119.902 120.200 0.133 0.000 2.268 151 E HA -0.078 4.272 4.350 0.000 0.000 0.195 151 E C 2.222 178.970 176.600 0.246 0.000 0.995 151 E CA 2.061 58.553 56.400 0.153 0.000 0.836 151 E CB -0.526 29.209 29.700 0.059 0.000 0.763 151 E HN 0.711 nan 8.360 nan 0.000 0.491 152 T N -0.842 113.809 114.554 0.162 0.000 2.857 152 T HA 0.170 4.520 4.350 0.000 0.000 0.266 152 T C 1.353 176.078 174.700 0.043 0.000 1.048 152 T CA 0.391 62.558 62.100 0.112 0.000 1.139 152 T CB -0.661 68.226 68.868 0.032 0.000 0.874 152 T HN 0.524 nan 8.240 nan 0.000 0.455 153 G N 1.755 110.483 108.800 -0.121 0.000 2.804 153 G HA2 -0.213 3.747 3.960 0.000 0.000 0.230 153 G HA3 -0.213 3.747 3.960 0.000 0.000 0.230 153 G C -0.451 173.998 174.900 -0.751 0.000 1.386 153 G CA -0.251 44.383 45.100 -0.776 0.000 0.875 153 G HN 0.799 nan 8.290 nan 0.000 0.557 154 R N 0.409 120.156 120.500 -1.256 0.000 2.312 154 R HA 0.599 4.939 4.340 0.000 0.000 0.311 154 R C 0.260 176.083 176.300 -0.796 0.000 1.004 154 R CA 0.014 55.463 56.100 -1.086 0.000 0.902 154 R CB 0.950 30.174 30.300 -1.794 0.000 1.073 154 R HN 0.777 nan 8.270 nan 0.000 0.457 155 E N 2.415 122.365 120.200 -0.417 0.000 2.283 155 E HA 0.246 4.596 4.350 0.000 0.000 0.267 155 E C -0.877 175.537 176.600 -0.310 0.000 1.045 155 E CA -0.872 55.328 56.400 -0.334 0.000 0.884 155 E CB 1.251 30.868 29.700 -0.139 0.000 1.106 155 E HN 0.419 nan 8.360 nan 0.000 0.408 156 V N 4.560 124.251 119.914 -0.372 0.000 2.149 156 V HA 0.078 4.198 4.120 0.000 0.000 0.245 156 V C -0.513 175.457 176.094 -0.208 0.000 1.349 156 V CA 0.173 62.334 62.300 -0.230 0.000 1.289 156 V CB -0.752 30.899 31.823 -0.287 0.000 1.401 156 V HN 0.496 nan 8.190 nan 0.000 0.501 157 K N 3.125 123.448 120.400 -0.128 0.000 2.263 157 K HA 0.664 4.984 4.320 0.000 0.000 0.272 157 K C 0.229 176.793 176.600 -0.060 0.000 1.033 157 K CA -0.298 55.935 56.287 -0.089 0.000 0.884 157 K CB 1.743 34.206 32.500 -0.062 0.000 1.107 157 K HN 0.469 nan 8.250 nan 0.000 0.460 158 A N 4.356 127.142 122.820 -0.057 0.000 3.157 158 A HA 0.098 4.418 4.320 0.000 0.000 0.276 158 A C -0.228 177.343 177.584 -0.022 0.000 1.524 158 A CA -0.411 51.605 52.037 -0.034 0.000 1.236 158 A CB -0.597 18.384 19.000 -0.031 0.000 1.173 158 A HN 0.897 nan 8.150 nan 0.000 0.595 159 E N 0.176 120.365 120.200 -0.019 0.000 3.364 159 E HA 0.298 4.648 4.350 0.000 0.000 0.305 159 E C -0.556 176.037 176.600 -0.010 0.000 1.141 159 E CA -0.142 56.250 56.400 -0.013 0.000 1.079 159 E CB -1.090 28.602 29.700 -0.013 0.000 1.343 159 E HN 0.718 nan 8.360 nan 0.000 0.391 160 T N 0.122 114.669 114.554 -0.012 0.000 0.546 160 T HA -0.189 4.161 4.350 0.000 0.000 0.773 160 T C -0.370 174.323 174.700 -0.012 0.000 0.992 160 T CA 0.027 62.120 62.100 -0.012 0.000 4.073 160 T CB -0.371 68.493 68.868 -0.006 0.000 2.301 160 T HN 0.502 nan 8.240 nan 0.000 0.397 161 R N 2.156 122.642 120.500 -0.024 0.000 2.854 161 R HA 0.605 4.945 4.340 0.000 0.000 0.271 161 R C 0.267 176.557 176.300 -0.018 0.000 0.996 161 R CA -1.711 54.375 56.100 -0.022 0.000 0.961 161 R CB 0.873 31.136 30.300 -0.062 0.000 1.182 161 R HN 0.735 nan 8.270 nan 0.000 0.479 162 L N 0.808 122.040 121.223 0.016 0.000 2.384 162 L HA 0.388 4.728 4.340 0.000 0.000 0.258 162 L C -0.053 176.830 176.870 0.022 0.000 1.266 162 L CA 0.269 55.129 54.840 0.033 0.000 1.162 162 L CB -0.868 41.233 42.059 0.070 0.000 1.375 162 L HN 0.683 nan 8.230 nan 0.000 0.420 163 N N 0.243 118.926 118.700 -0.029 0.000 4.018 163 N HA -0.092 4.648 4.740 0.000 0.000 0.254 163 N C -2.181 173.250 175.510 -0.131 0.000 1.122 163 N CA -0.137 52.881 53.050 -0.054 0.000 0.830 163 N CB -0.662 37.821 38.487 -0.006 0.000 1.319 163 N HN 0.321 nan 8.380 nan 0.000 0.590 164 P HA -0.162 nan 4.420 nan 0.000 0.224 164 P C 0.619 177.839 177.300 -0.135 0.000 1.138 164 P CA 1.093 64.114 63.100 -0.132 0.000 0.780 164 P CB 0.031 31.678 31.700 -0.088 0.000 0.755 165 D N -1.072 119.261 120.400 -0.112 0.000 2.312 165 D HA -0.004 4.636 4.640 0.000 0.000 0.211 165 D C 1.210 177.453 176.300 -0.095 0.000 0.964 165 D CA 0.945 54.890 54.000 -0.092 0.000 0.877 165 D CB 0.256 41.023 40.800 -0.055 0.000 0.924 165 D HN 0.327 nan 8.370 nan 0.000 0.515 166 L N 0.335 121.474 121.223 -0.139 0.000 3.358 166 L HA 0.179 4.519 4.340 0.000 0.000 0.301 166 L C -0.029 176.692 176.870 -0.247 0.000 1.276 166 L CA -0.258 54.505 54.840 -0.128 0.000 1.028 166 L CB 0.617 42.654 42.059 -0.036 0.000 1.421 166 L HN -0.299 nan 8.230 nan 0.000 0.604 167 Q N 2.952 122.593 119.800 -0.265 0.000 2.267 167 Q HA 0.338 4.678 4.340 0.000 0.000 0.255 167 Q C -2.219 173.720 176.000 -0.102 0.000 0.923 167 Q CA -1.885 53.764 55.803 -0.256 0.000 0.925 167 Q CB 1.375 29.978 28.738 -0.225 0.000 1.195 167 Q HN -0.003 nan 8.270 nan 0.000 0.417 168 P HA -0.084 nan 4.420 nan 0.000 0.269 168 P C 0.092 177.410 177.300 0.030 0.000 1.209 168 P CA -0.042 63.090 63.100 0.053 0.000 0.776 168 P CB 0.473 32.292 31.700 0.198 0.000 0.876 169 T N 1.805 116.353 114.554 -0.010 0.000 2.946 169 T HA -0.047 4.303 4.350 0.000 0.000 0.312 169 T C 1.040 175.684 174.700 -0.094 0.000 1.066 169 T CA 0.193 62.247 62.100 -0.076 0.000 1.138 169 T CB -0.270 68.513 68.868 -0.141 0.000 1.014 169 T HN 0.323 nan 8.240 nan 0.000 0.544 170 E N 3.200 123.338 120.200 -0.104 0.000 2.394 170 E HA 0.061 4.411 4.350 0.000 0.000 0.191 170 E C -0.121 176.357 176.600 -0.203 0.000 1.044 170 E CA -0.011 56.321 56.400 -0.114 0.000 0.939 170 E CB 0.318 29.999 29.700 -0.032 0.000 1.089 170 E HN 0.608 nan 8.360 nan 0.000 0.456 171 E N 1.173 121.147 120.200 -0.376 0.000 2.069 171 E HA 0.039 4.389 4.350 0.000 0.000 0.254 171 E C 0.870 177.083 176.600 -0.645 0.000 1.088 171 E CA -0.435 55.798 56.400 -0.279 0.000 1.017 171 E CB -0.284 29.250 29.700 -0.277 0.000 1.226 171 E HN 0.400 nan 8.360 nan 0.000 0.458 172 Y N 1.476 121.412 120.300 -0.607 0.000 1.979 172 Y HA -0.338 4.212 4.550 0.000 0.000 0.262 172 Y C 2.176 178.122 175.900 0.078 0.000 1.142 172 Y CA 1.546 59.570 58.100 -0.127 0.000 1.096 172 Y CB -1.036 37.578 38.460 0.256 0.000 0.958 172 Y HN 0.485 nan 8.280 nan 0.000 0.484 173 W N 1.715 122.353 121.300 -1.104 0.000 2.316 173 W HA -0.220 4.441 4.660 0.000 0.000 0.275 173 W C 0.703 177.063 176.519 -0.265 0.000 1.198 173 W CA 0.939 57.901 57.345 -0.637 0.000 1.161 173 W CB -1.268 27.705 29.460 -0.812 0.000 1.135 173 W HN 0.303 nan 8.180 nan 0.000 0.567 174 L N 2.277 122.897 121.223 -1.005 0.000 2.728 174 L HA 0.055 4.395 4.340 0.000 0.000 0.235 174 L C 0.717 177.419 176.870 -0.281 0.000 1.197 174 L CA 0.057 54.440 54.840 -0.762 0.000 0.992 174 L CB -0.983 40.523 42.059 -0.921 0.000 1.263 174 L HN -0.044 nan 8.230 nan 0.000 0.484 175 N N 0.475 119.147 118.700 -0.047 0.000 2.653 175 N HA -0.309 4.431 4.740 0.000 0.000 0.248 175 N C 0.491 176.298 175.510 0.495 0.000 1.154 175 N CA 1.678 54.863 53.050 0.226 0.000 0.780 175 N CB -1.424 37.081 38.487 0.031 0.000 1.155 175 N HN 0.504 nan 8.380 nan 0.000 0.570 176 F N -2.334 117.547 119.950 -0.115 0.000 2.628 176 F HA -0.264 4.263 4.527 0.000 0.000 0.319 176 F C 0.635 176.344 175.800 -0.151 0.000 0.645 176 F CA 0.945 58.883 58.000 -0.102 0.000 1.499 176 F CB -1.371 37.585 39.000 -0.074 0.000 1.900 176 F HN 0.299 nan 8.300 nan 0.000 0.308 177 D N -1.190 119.208 120.400 -0.004 0.000 2.619 177 D HA 0.297 4.937 4.640 0.000 0.000 0.300 177 D C 0.921 177.179 176.300 -0.070 0.000 1.502 177 D CA 0.661 54.633 54.000 -0.048 0.000 0.865 177 D CB -0.003 40.780 40.800 -0.028 0.000 1.343 177 D HN 0.669 nan 8.370 nan 0.000 0.447 178 G N 0.836 109.564 108.800 -0.119 0.000 2.212 178 G HA2 -0.132 3.828 3.960 0.000 0.000 0.255 178 G HA3 -0.132 3.828 3.960 0.000 0.000 0.255 178 G C 0.162 175.002 174.900 -0.099 0.000 1.062 178 G CA 0.466 45.487 45.100 -0.131 0.000 0.815 178 G HN 1.002 nan 8.290 nan 0.000 0.497 179 T N -2.205 112.289 114.554 -0.101 0.000 2.900 179 T HA 0.728 5.078 4.350 0.000 0.000 0.295 179 T C -0.202 174.438 174.700 -0.101 0.000 1.044 179 T CA -1.114 60.950 62.100 -0.059 0.000 0.995 179 T CB 2.134 71.007 68.868 0.008 0.000 1.072 179 T HN 0.717 nan 8.240 nan 0.000 0.473 180 L N 2.666 123.851 121.223 -0.063 0.000 2.319 180 L HA 0.433 4.773 4.340 0.000 0.000 0.280 180 L C 0.364 177.228 176.870 -0.011 0.000 1.099 180 L CA -0.857 53.947 54.840 -0.059 0.000 0.828 180 L CB -0.159 41.897 42.059 -0.005 0.000 1.150 180 L HN 0.602 nan 8.230 nan 0.000 0.442 181 L N 3.869 125.087 121.223 -0.008 0.000 2.593 181 L HA 0.311 4.651 4.340 0.000 0.000 0.287 181 L C 1.196 178.111 176.870 0.076 0.000 1.243 181 L CA 1.831 56.701 54.840 0.050 0.000 0.890 181 L CB 0.076 42.190 42.059 0.092 0.000 1.134 181 L HN 0.873 nan 8.230 nan 0.000 0.502 182 G N 3.127 111.973 108.800 0.078 0.000 2.308 182 G HA2 -0.284 3.676 3.960 0.000 0.000 0.221 182 G HA3 -0.284 3.676 3.960 0.000 0.000 0.221 182 G C 0.722 175.660 174.900 0.063 0.000 1.032 182 G CA 0.224 45.374 45.100 0.083 0.000 0.623 182 G HN 0.621 nan 8.290 nan 0.000 0.506 183 N N 0.555 119.289 118.700 0.056 0.000 2.327 183 N HA 0.329 5.069 4.740 0.000 0.000 0.231 183 N C 1.405 176.965 175.510 0.084 0.000 1.130 183 N CA 0.484 53.570 53.050 0.060 0.000 0.845 183 N CB 0.600 39.122 38.487 0.058 0.000 1.073 183 N HN 0.582 nan 8.380 nan 0.000 0.496 184 I N 0.196 120.795 120.570 0.049 0.000 2.852 184 I HA -0.091 4.079 4.170 0.000 0.000 0.264 184 I C 1.787 177.913 176.117 0.015 0.000 1.179 184 I CA 0.984 62.305 61.300 0.036 0.000 1.480 184 I CB -0.216 37.756 38.000 -0.047 0.000 1.111 184 I HN 0.068 nan 8.210 nan 0.000 0.441 185 T N -0.724 113.741 114.554 -0.149 0.000 2.977 185 T HA -0.161 4.189 4.350 0.000 0.000 0.271 185 T C 1.843 176.465 174.700 -0.130 0.000 1.105 185 T CA 1.032 62.806 62.100 -0.544 0.000 1.116 185 T CB -0.831 67.770 68.868 -0.445 0.000 0.878 185 T HN 0.326 nan 8.240 nan 0.000 0.509 186 I N 0.459 121.064 120.570 0.059 0.000 3.102 186 I HA 0.157 4.327 4.170 0.000 0.000 0.278 186 I C -0.278 175.828 176.117 -0.018 0.000 1.316 186 I CA -0.549 60.783 61.300 0.053 0.000 1.425 186 I CB -0.853 37.156 38.000 0.014 0.000 1.073 186 I HN 0.137 nan 8.210 nan 0.000 0.503 187 F N 0.870 120.824 119.950 0.007 0.000 2.497 187 F HA 0.497 5.024 4.527 0.000 0.000 0.331 187 F C -1.930 173.887 175.800 0.027 0.000 1.060 187 F CA -2.860 55.145 58.000 0.008 0.000 0.989 187 F CB -0.117 38.882 39.000 -0.002 0.000 1.245 187 F HN -0.254 nan 8.300 nan 0.000 0.486 188 P HA 0.042 nan 4.420 nan 0.000 0.258 188 P C -1.110 176.228 177.300 0.063 0.000 1.187 188 P CA 0.819 63.890 63.100 -0.048 0.000 0.767 188 P CB -0.109 31.502 31.700 -0.147 0.000 0.770 189 H N 1.685 120.674 119.070 -0.134 0.000 3.064 189 H HA 0.523 5.079 4.556 0.000 0.000 0.352 189 H C -1.419 173.758 175.328 -0.252 0.000 1.260 189 H CA -0.850 55.072 56.048 -0.211 0.000 1.160 189 H CB 1.323 30.933 29.762 -0.253 0.000 1.879 189 H HN 0.339 nan 8.280 nan 0.000 0.544 190 Q N 0.619 120.213 119.800 -0.343 0.000 2.683 190 Q HA 0.504 4.844 4.340 0.000 0.000 0.302 190 Q C -1.474 174.258 176.000 -0.448 0.000 1.042 190 Q CA -0.984 54.614 55.803 -0.343 0.000 0.773 190 Q CB 3.042 31.682 28.738 -0.164 0.000 1.508 190 Q HN 0.398 nan 8.270 nan 0.000 0.459 191 F N 0.852 120.823 119.950 0.035 0.000 2.529 191 F HA 0.486 5.013 4.527 0.000 0.000 0.320 191 F C -0.251 175.566 175.800 0.029 0.000 1.118 191 F CA -0.635 57.396 58.000 0.052 0.000 0.915 191 F CB 1.287 40.332 39.000 0.075 0.000 1.161 191 F HN 0.230 nan 8.300 nan 0.000 0.445 192 I N 2.842 123.539 120.570 0.211 0.000 2.297 192 I HA 0.202 4.372 4.170 0.000 0.000 0.291 192 I C -0.133 176.096 176.117 0.186 0.000 1.033 192 I CA -0.104 61.284 61.300 0.147 0.000 1.253 192 I CB 0.931 38.972 38.000 0.068 0.000 1.396 192 I HN 0.677 nan 8.210 nan 0.000 0.476 193 N N 7.343 126.142 118.700 0.165 0.000 2.914 193 N HA 0.271 5.011 4.740 0.000 0.000 0.304 193 N C 1.224 176.813 175.510 0.131 0.000 1.727 193 N CA -0.254 52.887 53.050 0.151 0.000 0.986 193 N CB 0.438 38.988 38.487 0.104 0.000 1.297 193 N HN 0.627 nan 8.380 nan 0.000 0.490 194 L N -0.021 121.295 121.223 0.154 0.000 2.612 194 L HA -0.452 3.888 4.340 0.000 0.000 0.220 194 L C 2.393 179.318 176.870 0.092 0.000 1.146 194 L CA 2.409 57.323 54.840 0.124 0.000 0.831 194 L CB -1.194 40.952 42.059 0.146 0.000 0.974 194 L HN 0.546 nan 8.230 nan 0.000 0.432 195 R N -0.740 119.812 120.500 0.086 0.000 2.193 195 R HA -0.050 4.290 4.340 0.000 0.000 0.229 195 R C 1.736 178.065 176.300 0.048 0.000 1.110 195 R CA 1.853 57.987 56.100 0.058 0.000 0.988 195 R CB -0.350 29.974 30.300 0.040 0.000 0.871 195 R HN 0.379 nan 8.270 nan 0.000 0.458 196 S N -0.491 115.243 115.700 0.057 0.000 3.200 196 S HA 0.158 4.628 4.470 0.000 0.000 0.209 196 S C 0.129 174.760 174.600 0.052 0.000 0.869 196 S CA 0.038 58.267 58.200 0.049 0.000 0.820 196 S CB -0.194 63.035 63.200 0.049 0.000 0.834 196 S HN 0.652 nan 8.310 nan 0.000 0.622 197 N N 1.417 120.154 118.700 0.063 0.000 2.491 197 N HA 0.325 5.066 4.740 0.000 0.000 0.279 197 N C -0.221 175.322 175.510 0.056 0.000 1.236 197 N CA -0.371 52.713 53.050 0.057 0.000 0.982 197 N CB 0.381 38.904 38.487 0.060 0.000 1.194 197 N HN 0.291 nan 8.380 nan 0.000 0.582 198 N N -1.649 117.076 118.700 0.042 0.000 2.143 198 N HA 0.101 4.841 4.740 0.000 0.000 0.229 198 N C -1.392 174.116 175.510 -0.003 0.000 1.294 198 N CA -0.157 52.909 53.050 0.028 0.000 0.883 198 N CB 0.167 38.667 38.487 0.021 0.000 1.148 198 N HN 0.661 nan 8.380 nan 0.000 0.511 199 S N -1.234 114.467 115.700 0.002 0.000 2.565 199 S HA 0.788 5.258 4.470 0.000 0.000 0.274 199 S C -1.644 172.954 174.600 -0.004 0.000 1.144 199 S CA -0.439 57.727 58.200 -0.057 0.000 0.849 199 S CB 1.099 64.283 63.200 -0.028 0.000 1.103 199 S HN 0.503 nan 8.310 nan 0.000 0.455 200 A N 1.293 124.069 122.820 -0.073 0.000 2.386 200 A HA 1.010 5.330 4.320 0.000 0.000 0.308 200 A C -0.342 177.283 177.584 0.068 0.000 1.128 200 A CA -0.842 51.185 52.037 -0.016 0.000 0.789 200 A CB 1.643 20.601 19.000 -0.069 0.000 1.325 200 A HN 1.306 nan 8.150 nan 0.000 0.437 201 T N 0.417 115.001 114.554 0.050 0.000 2.956 201 T HA 0.650 5.000 4.350 0.000 0.000 0.312 201 T C -0.943 173.719 174.700 -0.063 0.000 1.151 201 T CA -0.142 62.001 62.100 0.070 0.000 1.024 201 T CB 1.039 69.951 68.868 0.073 0.000 1.140 201 T HN 0.549 nan 8.240 nan 0.000 0.473 202 I N 2.342 122.850 120.570 -0.104 0.000 2.692 202 I HA 0.445 4.615 4.170 0.000 0.000 0.293 202 I C -1.621 174.352 176.117 -0.241 0.000 1.200 202 I CA -1.152 60.037 61.300 -0.185 0.000 1.036 202 I CB 2.159 40.037 38.000 -0.204 0.000 1.258 202 I HN 0.491 nan 8.210 nan 0.000 0.421 203 I N 5.031 125.415 120.570 -0.310 0.000 2.406 203 I HA 0.699 4.869 4.170 0.000 0.000 0.290 203 I C 0.036 175.924 176.117 -0.382 0.000 0.999 203 I CA -0.568 60.495 61.300 -0.395 0.000 1.124 203 I CB 1.713 39.359 38.000 -0.591 0.000 1.289 203 I HN 0.510 nan 8.210 nan 0.000 0.441 204 A N 8.024 130.614 122.820 -0.382 0.000 2.343 204 A HA 0.939 5.259 4.320 0.000 0.000 0.308 204 A C -2.728 174.712 177.584 -0.240 0.000 1.092 204 A CA -1.507 50.308 52.037 -0.371 0.000 0.751 204 A CB 1.295 19.835 19.000 -0.767 0.000 1.203 204 A HN 0.461 nan 8.150 nan 0.000 0.452 205 P HA 0.151 nan 4.420 nan 0.000 0.277 205 P C -0.780 176.602 177.300 0.136 0.000 1.271 205 P CA -0.352 62.762 63.100 0.024 0.000 0.795 205 P CB 0.475 32.258 31.700 0.138 0.000 1.101 206 Y N 0.563 120.840 120.300 -0.038 0.000 2.569 206 Y HA 0.251 4.801 4.550 0.000 0.000 0.332 206 Y C -0.530 175.444 175.900 0.123 0.000 1.120 206 Y CA 0.611 58.733 58.100 0.035 0.000 1.416 206 Y CB 0.047 38.438 38.460 -0.114 0.000 1.210 206 Y HN -0.019 nan 8.280 nan 0.000 0.528 207 V N 7.172 126.922 119.914 -0.273 0.000 2.577 207 V HA 0.482 4.602 4.120 0.000 0.000 0.303 207 V C -0.742 175.047 176.094 -0.509 0.000 1.042 207 V CA -0.954 61.191 62.300 -0.259 0.000 0.872 207 V CB 1.570 33.292 31.823 -0.167 0.000 0.998 207 V HN 0.894 nan 8.190 nan 0.000 0.423 208 N N 3.301 121.853 118.700 -0.248 0.000 5.240 208 N HA 0.112 4.852 4.740 0.000 0.000 0.179 208 N C -0.175 175.364 175.510 0.048 0.000 1.071 208 N CA 0.161 53.138 53.050 -0.121 0.000 0.951 208 N CB 1.387 39.772 38.487 -0.171 0.000 1.566 208 N HN 0.709 nan 8.380 nan 0.000 0.633 209 A N 0.842 123.684 122.820 0.037 0.000 2.261 209 A HA 0.382 4.702 4.320 0.000 0.000 0.208 209 A C 0.664 178.292 177.584 0.073 0.000 1.223 209 A CA 1.030 53.092 52.037 0.041 0.000 0.833 209 A CB -0.842 18.162 19.000 0.006 0.000 0.830 209 A HN 1.160 nan 8.150 nan 0.000 0.483 210 V N -6.597 113.395 119.914 0.130 0.000 3.147 210 V HA 0.521 4.641 4.120 0.000 0.000 0.306 210 V C -2.496 173.670 176.094 0.121 0.000 1.209 210 V CA -1.820 60.545 62.300 0.108 0.000 1.023 210 V CB 1.343 33.217 31.823 0.084 0.000 1.059 210 V HN 0.056 nan 8.190 nan 0.000 0.435 211 P HA -0.097 nan 4.420 nan 0.000 0.216 211 P C 0.261 177.386 177.300 -0.292 0.000 1.167 211 P CA 1.952 64.993 63.100 -0.097 0.000 0.914 211 P CB 0.016 31.673 31.700 -0.072 0.000 0.793 212 M N -3.276 116.210 119.600 -0.189 0.000 2.618 212 M HA 0.422 4.902 4.480 0.000 0.000 0.281 212 M C -1.013 175.265 176.300 -0.037 0.000 1.267 212 M CA -0.727 54.432 55.300 -0.236 0.000 0.845 212 M CB 2.790 35.238 32.600 -0.253 0.000 1.732 212 M HN -0.301 nan 8.290 nan 0.000 0.461 213 D N -0.437 119.983 120.400 0.033 0.000 2.579 213 D HA 0.327 4.967 4.640 0.000 0.000 0.257 213 D C -1.286 175.017 176.300 0.005 0.000 1.176 213 D CA -0.271 53.770 54.000 0.067 0.000 0.914 213 D CB 2.471 43.433 40.800 0.269 0.000 1.431 213 D HN 0.481 nan 8.370 nan 0.000 0.454 214 S N 1.497 117.205 115.700 0.014 0.000 2.509 214 S HA 0.007 4.477 4.470 0.000 0.000 0.287 214 S C 1.879 176.588 174.600 0.182 0.000 1.248 214 S CA -0.345 57.897 58.200 0.071 0.000 1.089 214 S CB 0.046 63.377 63.200 0.217 0.000 0.900 214 S HN 0.332 nan 8.310 nan 0.000 0.496 215 M N 4.530 124.259 119.600 0.216 0.000 2.144 215 M HA -0.139 4.341 4.480 0.000 0.000 0.260 215 M C 2.118 178.616 176.300 0.329 0.000 1.067 215 M CA 1.714 57.187 55.300 0.288 0.000 1.095 215 M CB -1.227 31.585 32.600 0.354 0.000 1.365 215 M HN 0.801 nan 8.290 nan 0.000 0.406 216 R N -0.353 120.334 120.500 0.313 0.000 2.052 216 R HA -0.020 4.320 4.340 0.000 0.000 0.224 216 R C 2.044 178.570 176.300 0.376 0.000 1.149 216 R CA 1.748 58.031 56.100 0.304 0.000 0.962 216 R CB -0.256 30.128 30.300 0.140 0.000 0.856 216 R HN 0.179 nan 8.270 nan 0.000 0.433 217 S N -0.285 115.612 115.700 0.329 0.000 2.507 217 S HA -0.082 4.388 4.470 0.000 0.000 0.235 217 S C 0.190 175.028 174.600 0.395 0.000 0.988 217 S CA 0.671 59.078 58.200 0.346 0.000 0.944 217 S CB -0.370 62.992 63.200 0.271 0.000 0.762 217 S HN 0.535 nan 8.310 nan 0.000 0.526 218 H N 0.163 119.380 119.070 0.246 0.000 3.086 218 H HA 0.305 4.861 4.556 0.000 0.000 0.353 218 H C -1.882 173.536 175.328 0.150 0.000 1.134 218 H CA -0.777 55.371 56.048 0.167 0.000 1.248 218 H CB 0.665 30.500 29.762 0.123 0.000 1.878 218 H HN 0.030 nan 8.280 nan 0.000 0.527 219 N N 4.654 123.440 118.700 0.144 0.000 2.589 219 N HA 0.039 4.779 4.740 0.000 0.000 0.232 219 N C 0.498 175.904 175.510 -0.173 0.000 1.015 219 N CA -0.660 52.351 53.050 -0.065 0.000 0.931 219 N CB 0.733 39.212 38.487 -0.014 0.000 1.150 219 N HN 0.547 nan 8.380 nan 0.000 0.512 220 N N 0.924 119.343 118.700 -0.469 0.000 2.133 220 N HA -0.210 4.530 4.740 0.000 0.000 0.193 220 N C -0.006 175.259 175.510 -0.407 0.000 1.012 220 N CA 1.563 54.365 53.050 -0.413 0.000 0.871 220 N CB -0.034 38.218 38.487 -0.392 0.000 1.011 220 N HN 0.562 nan 8.380 nan 0.000 0.435 221 W N -0.632 120.671 121.300 0.006 0.000 3.630 221 W HA 0.589 5.249 4.660 0.000 0.000 0.433 221 W C -0.116 176.417 176.519 0.022 0.000 1.279 221 W CA -0.592 56.775 57.345 0.038 0.000 0.929 221 W CB 0.580 30.075 29.460 0.057 0.000 2.266 221 W HN -0.289 nan 8.180 nan 0.000 0.658 222 S N 1.259 117.185 115.700 0.377 0.000 2.232 222 S HA 0.160 4.630 4.470 0.000 0.000 0.288 222 S C -1.791 172.891 174.600 0.137 0.000 0.681 222 S CA -0.810 57.504 58.200 0.191 0.000 0.814 222 S CB -0.784 62.473 63.200 0.095 0.000 1.227 222 S HN 0.436 nan 8.310 nan 0.000 0.439 223 L N 5.459 126.800 121.223 0.197 0.000 2.395 223 L HA 0.889 5.229 4.340 0.000 0.000 0.269 223 L C -0.842 176.180 176.870 0.253 0.000 1.133 223 L CA 0.257 55.194 54.840 0.163 0.000 0.812 223 L CB 1.474 43.604 42.059 0.118 0.000 1.125 223 L HN 0.422 nan 8.230 nan 0.000 0.452 224 V N 5.608 125.600 119.914 0.130 0.000 2.623 224 V HA 0.499 4.619 4.120 0.000 0.000 0.304 224 V C -0.697 175.500 176.094 0.173 0.000 1.054 224 V CA -0.397 61.985 62.300 0.137 0.000 0.882 224 V CB 1.792 33.529 31.823 -0.144 0.000 1.002 224 V HN 0.647 nan 8.190 nan 0.000 0.424 225 I N 5.614 126.374 120.570 0.317 0.000 2.569 225 I HA 0.635 4.805 4.170 0.000 0.000 0.296 225 I C -0.452 175.844 176.117 0.298 0.000 1.028 225 I CA -0.436 61.028 61.300 0.273 0.000 1.082 225 I CB 1.972 40.144 38.000 0.287 0.000 1.264 225 I HN 0.383 nan 8.210 nan 0.000 0.429 226 I N 5.727 126.413 120.570 0.193 0.000 2.586 226 I HA 0.293 4.463 4.170 0.000 0.000 0.288 226 I C -2.553 173.618 176.117 0.089 0.000 1.147 226 I CA -1.668 59.733 61.300 0.168 0.000 1.047 226 I CB 2.759 40.901 38.000 0.236 0.000 1.244 226 I HN 0.285 nan 8.210 nan 0.000 0.429 227 P HA 0.077 nan 4.420 nan 0.000 0.262 227 P C 0.766 178.156 177.300 0.150 0.000 1.455 227 P CA 0.067 63.160 63.100 -0.012 0.000 1.217 227 P CB 0.143 31.858 31.700 0.025 0.000 1.625 228 I N 2.416 123.090 120.570 0.173 0.000 2.361 228 I HA -0.132 4.038 4.170 0.000 0.000 0.251 228 I C 0.057 176.281 176.117 0.178 0.000 1.133 228 I CA 1.365 62.781 61.300 0.193 0.000 1.413 228 I CB 0.203 38.325 38.000 0.202 0.000 1.073 228 I HN 0.162 nan 8.210 nan 0.000 0.424 229 C N 3.498 122.923 119.300 0.209 0.000 2.407 229 C HA 0.429 4.889 4.460 0.000 0.000 0.328 229 C C -2.375 172.819 174.990 0.340 0.000 1.137 229 C CA -1.383 57.767 59.018 0.219 0.000 1.390 229 C CB 0.902 28.744 27.740 0.170 0.000 1.989 229 C HN 0.250 nan 8.230 nan 0.000 0.432 230 P HA 0.006 nan 4.420 nan 0.000 0.266 230 P C -0.401 177.052 177.300 0.254 0.000 1.195 230 P CA -0.133 63.158 63.100 0.318 0.000 0.768 230 P CB 0.662 32.467 31.700 0.174 0.000 0.838 231 L N 3.400 124.705 121.223 0.136 0.000 2.454 231 L HA 0.134 4.474 4.340 0.000 0.000 0.284 231 L C 0.179 176.966 176.870 -0.138 0.000 1.139 231 L CA 0.498 55.167 54.840 -0.285 0.000 0.911 231 L CB -0.967 40.419 42.059 -1.122 0.000 1.262 231 L HN 0.266 nan 8.230 nan 0.000 0.453 232 E N 3.012 123.187 120.200 -0.041 0.000 2.214 232 E HA 0.642 4.992 4.350 0.000 0.000 0.274 232 E C -0.468 176.122 176.600 -0.017 0.000 0.977 232 E CA -0.758 55.631 56.400 -0.019 0.000 0.827 232 E CB 1.832 31.536 29.700 0.007 0.000 1.130 232 E HN 0.556 nan 8.360 nan 0.000 0.394 233 T N -0.020 114.517 114.554 -0.028 0.000 2.893 233 T HA 0.138 4.488 4.350 0.000 0.000 0.337 233 T C -0.333 174.333 174.700 -0.057 0.000 1.587 233 T CA -0.522 61.540 62.100 -0.062 0.000 1.066 233 T CB 1.477 70.307 68.868 -0.063 0.000 1.414 233 T HN 0.252 nan 8.240 nan 0.000 0.488 234 S N 1.265 116.926 115.700 -0.064 0.000 2.556 234 S HA 0.269 4.739 4.470 0.000 0.000 0.216 234 S C 0.872 175.440 174.600 -0.053 0.000 0.970 234 S CA -0.095 58.085 58.200 -0.034 0.000 0.912 234 S CB 0.203 63.405 63.200 0.004 0.000 0.790 234 S HN 0.686 nan 8.310 nan 0.000 0.504 235 S N 1.022 116.654 115.700 -0.113 0.000 2.600 235 S HA 0.511 4.981 4.470 0.000 0.000 0.265 235 S C 1.486 176.064 174.600 -0.036 0.000 1.325 235 S CA 0.081 58.217 58.200 -0.107 0.000 1.002 235 S CB 0.922 64.005 63.200 -0.195 0.000 0.921 235 S HN 0.352 nan 8.310 nan 0.000 0.554 236 A N 3.145 125.953 122.820 -0.021 0.000 1.877 236 A HA 0.084 4.404 4.320 0.000 0.000 0.216 236 A C 0.773 178.364 177.584 0.012 0.000 1.186 236 A CA 1.055 53.087 52.037 -0.008 0.000 0.620 236 A CB -0.818 18.174 19.000 -0.013 0.000 0.822 236 A HN 0.739 nan 8.150 nan 0.000 0.443 237 I N 1.217 121.813 120.570 0.043 0.000 2.421 237 I HA 0.046 4.216 4.170 0.000 0.000 0.291 237 I C 0.833 176.991 176.117 0.068 0.000 1.089 237 I CA 0.202 61.532 61.300 0.049 0.000 1.354 237 I CB 0.460 38.493 38.000 0.055 0.000 1.413 237 I HN 0.534 nan 8.210 nan 0.000 0.513 238 N N 2.751 121.460 118.700 0.016 0.000 2.204 238 N HA 0.098 4.838 4.740 0.000 0.000 0.219 238 N C -0.454 175.016 175.510 -0.067 0.000 1.151 238 N CA -0.392 52.651 53.050 -0.012 0.000 0.867 238 N CB 0.523 38.999 38.487 -0.018 0.000 1.043 238 N HN 0.574 nan 8.380 nan 0.000 0.516 239 T N -0.661 113.859 114.554 -0.057 0.000 3.050 239 T HA 0.546 4.896 4.350 0.000 0.000 0.310 239 T C -0.527 174.139 174.700 -0.057 0.000 0.978 239 T CA -0.909 61.154 62.100 -0.061 0.000 1.013 239 T CB 0.806 69.670 68.868 -0.006 0.000 1.000 239 T HN 0.211 nan 8.240 nan 0.000 0.447 240 I N 1.032 121.549 120.570 -0.088 0.000 2.750 240 I HA 0.903 5.073 4.170 0.000 0.000 0.308 240 I C -2.903 173.234 176.117 0.033 0.000 1.016 240 I CA -2.938 58.332 61.300 -0.051 0.000 1.098 240 I CB 1.159 39.092 38.000 -0.111 0.000 1.279 240 I HN 0.279 nan 8.210 nan 0.000 0.454 241 P HA 0.480 nan 4.420 nan 0.000 0.287 241 P C -1.184 176.102 177.300 -0.023 0.000 1.279 241 P CA -0.339 62.761 63.100 -0.001 0.000 0.867 241 P CB 1.752 33.437 31.700 -0.025 0.000 1.127 242 I N 1.671 122.187 120.570 -0.091 0.000 2.410 242 I HA 0.281 4.451 4.170 0.000 0.000 0.286 242 I C 0.367 176.365 176.117 -0.198 0.000 1.009 242 I CA -0.287 60.918 61.300 -0.159 0.000 1.111 242 I CB 0.973 38.799 38.000 -0.291 0.000 1.262 242 I HN 0.218 nan 8.210 nan 0.000 0.443 243 T N 7.020 121.459 114.554 -0.192 0.000 2.907 243 T HA 0.722 5.072 4.350 0.000 0.000 0.284 243 T C 0.205 174.736 174.700 -0.281 0.000 1.004 243 T CA -0.378 61.599 62.100 -0.205 0.000 1.063 243 T CB 1.866 70.635 68.868 -0.165 0.000 0.992 243 T HN 0.262 nan 8.240 nan 0.000 0.483 244 I N 1.539 121.929 120.570 -0.301 0.000 2.509 244 I HA 0.468 4.638 4.170 0.000 0.000 0.293 244 I C -0.302 175.671 176.117 -0.240 0.000 1.020 244 I CA -0.575 60.510 61.300 -0.359 0.000 1.088 244 I CB 2.158 39.814 38.000 -0.573 0.000 1.267 244 I HN 0.530 nan 8.210 nan 0.000 0.430 245 S N 6.333 121.934 115.700 -0.164 0.000 2.571 245 S HA 0.667 5.137 4.470 0.000 0.000 0.284 245 S C -0.734 173.976 174.600 0.183 0.000 1.128 245 S CA -0.471 57.727 58.200 -0.003 0.000 0.970 245 S CB 1.728 64.852 63.200 -0.127 0.000 1.039 245 S HN 0.340 nan 8.310 nan 0.000 0.485 246 I N 1.991 122.696 120.570 0.226 0.000 2.533 246 I HA 0.444 4.614 4.170 0.000 0.000 0.290 246 I C -0.430 175.636 176.117 -0.084 0.000 1.056 246 I CA -0.416 60.931 61.300 0.079 0.000 1.057 246 I CB 2.200 40.121 38.000 -0.132 0.000 1.240 246 I HN 0.516 nan 8.210 nan 0.000 0.423 247 S N 7.897 123.311 115.700 -0.477 0.000 2.498 247 S HA 0.574 5.044 4.470 0.000 0.000 0.317 247 S C -2.561 171.890 174.600 -0.249 0.000 1.090 247 S CA -1.655 56.178 58.200 -0.611 0.000 1.089 247 S CB 1.350 63.829 63.200 -1.201 0.000 0.997 247 S HN 0.296 nan 8.310 nan 0.000 0.470 248 P HA 0.298 nan 4.420 nan 0.000 0.274 248 P C -1.036 176.230 177.300 -0.058 0.000 1.231 248 P CA -0.413 62.773 63.100 0.143 0.000 0.790 248 P CB 0.617 32.490 31.700 0.288 0.000 0.951 249 M N 0.705 120.213 119.600 -0.153 0.000 2.518 249 M HA 0.319 4.799 4.480 0.000 0.000 0.300 249 M C -0.361 175.770 176.300 -0.281 0.000 1.175 249 M CA -0.364 54.831 55.300 -0.174 0.000 0.890 249 M CB 1.711 34.215 32.600 -0.160 0.000 1.710 249 M HN 0.353 nan 8.290 nan 0.000 0.453 250 C N 2.243 121.322 119.300 -0.369 0.000 3.873 250 C HA -0.058 4.402 4.460 0.000 0.000 0.302 250 C C 0.629 175.291 174.990 -0.548 0.000 1.266 250 C CA -0.077 58.413 59.018 -0.878 0.000 2.185 250 C CB -3.097 24.009 27.740 -1.055 0.000 1.380 250 C HN 0.940 nan 8.230 nan 0.000 0.623 251 A N 1.421 124.103 122.820 -0.229 0.000 2.362 251 A HA 0.591 4.911 4.320 0.000 0.000 0.276 251 A C 0.251 177.645 177.584 -0.318 0.000 1.153 251 A CA 0.199 52.104 52.037 -0.220 0.000 0.813 251 A CB 0.449 19.483 19.000 0.055 0.000 1.081 251 A HN 0.726 nan 8.150 nan 0.000 0.507 252 E N 1.219 120.981 120.200 -0.729 0.000 2.275 252 E HA 0.575 4.925 4.350 0.000 0.000 0.270 252 E C -1.819 174.103 176.600 -1.129 0.000 0.882 252 E CA -0.237 55.785 56.400 -0.630 0.000 0.758 252 E CB 2.048 31.562 29.700 -0.309 0.000 1.195 252 E HN 0.563 nan 8.360 nan 0.000 0.419 253 F N 0.415 120.203 119.950 -0.270 0.000 2.569 253 F HA 0.490 5.017 4.527 0.000 0.000 0.312 253 F C 0.244 175.820 175.800 -0.374 0.000 1.109 253 F CA -0.664 57.069 58.000 -0.446 0.000 0.919 253 F CB 2.171 40.572 39.000 -0.999 0.000 1.211 253 F HN 0.204 nan 8.300 nan 0.000 0.446 254 S N 0.078 115.780 115.700 0.004 0.000 2.709 254 S HA 0.755 5.225 4.470 0.000 0.000 0.302 254 S C -0.001 174.768 174.600 0.282 0.000 1.127 254 S CA -0.341 57.924 58.200 0.107 0.000 0.905 254 S CB 1.751 64.985 63.200 0.056 0.000 1.151 254 S HN 1.325 nan 8.310 nan 0.000 0.510 255 G N 0.884 109.853 108.800 0.283 0.000 2.385 255 G HA2 0.033 3.993 3.960 0.000 0.000 0.294 255 G HA3 0.033 3.993 3.960 0.000 0.000 0.294 255 G C -0.002 175.103 174.900 0.342 0.000 1.070 255 G CA -0.178 45.114 45.100 0.319 0.000 1.172 255 G HN 1.080 nan 8.290 nan 0.000 0.516 256 A N 1.176 124.180 122.820 0.307 0.000 2.451 256 A HA 0.779 5.099 4.320 0.000 0.000 0.266 256 A C 0.927 178.562 177.584 0.085 0.000 1.119 256 A CA 1.082 53.222 52.037 0.173 0.000 0.786 256 A CB 0.448 19.547 19.000 0.165 0.000 1.061 256 A HN 1.795 nan 8.150 nan 0.000 0.503 257 R N 1.732 122.257 120.500 0.042 0.000 3.619 257 R HA 0.720 5.060 4.340 0.000 0.000 0.259 257 R C -0.207 176.157 176.300 0.107 0.000 1.069 257 R CA 0.148 56.284 56.100 0.060 0.000 0.900 257 R CB -0.019 30.314 30.300 0.055 0.000 1.600 257 R HN 1.130 nan 8.270 nan 0.000 0.410 258 A N 1.178 124.044 122.820 0.077 0.000 2.406 258 A HA 0.282 4.602 4.320 0.000 0.000 0.243 258 A C -0.139 177.409 177.584 -0.060 0.000 1.082 258 A CA -0.076 52.001 52.037 0.067 0.000 0.786 258 A CB 0.033 19.039 19.000 0.011 0.000 1.029 258 A HN 0.535 nan 8.150 nan 0.000 0.495 259 K N 1.069 121.264 120.400 -0.341 0.000 2.292 259 K HA 0.163 4.483 4.320 0.000 0.000 0.290 259 K C 0.437 176.878 176.600 -0.266 0.000 1.083 259 K CA -0.228 55.641 56.287 -0.697 0.000 0.918 259 K CB 0.193 31.896 32.500 -1.327 0.000 1.089 259 K HN 0.718 nan 8.250 nan 0.000 0.473 260 R N 2.933 123.340 120.500 -0.154 0.000 2.738 260 R HA 0.021 4.361 4.340 0.000 0.000 0.268 260 R C -0.304 175.880 176.300 -0.192 0.000 1.062 260 R CA 0.324 56.333 56.100 -0.152 0.000 1.158 260 R CB 0.681 30.887 30.300 -0.157 0.000 1.046 260 R HN 0.575 nan 8.270 nan 0.000 0.493 261 Q N 0.000 119.685 119.800 -0.192 0.000 2.315 261 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 261 Q CA 0.000 55.699 55.803 -0.174 0.000 1.022 261 Q CB 0.000 28.683 28.738 -0.092 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481