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 3e4w_1_A DATA FIRST_RESID 4 DATA SEQUENCE GLTPDQAIDA IRGTGGAQPG CRALHAKGTL YRGTFTATRD AVMLSAAPHL DATA SEQUENCE DGSTVPALIR FSNGSGNPKQ RDGAPGVRGM AVKFTLPDGS TTDVSAQTAR DATA SEQUENCE LLVSSTPEGF IDLLKAMRPG LTTPLRLATH LLTHPRLLGA LPLLREANRI DATA SEQUENCE PASYATTEYH GLHAFRWIAA DGSARFVRYH LVPTAAEEYL SASDARGKDP DATA SEQUENCE DFLTDELAAR LQDGPVRFDF RVQIAGPTDS TVDPSSAWQS TQIVTVGTVT DATA SEQUENCE ITGPDTEREH GGDIVVFDPM RVTDGIEPSD DPVLRFRTLV YSASVKLRTG DATA SEQUENCE VDR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 4 G C 0.000 174.890 174.900 -0.017 0.000 0.946 4 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 5 L N 2.651 123.834 121.223 -0.068 0.000 2.312 5 L HA 0.718 5.059 4.340 0.001 0.000 0.281 5 L C 0.828 177.751 176.870 0.089 0.000 1.070 5 L CA 0.196 55.014 54.840 -0.036 0.000 0.805 5 L CB 1.508 43.474 42.059 -0.154 0.000 1.174 5 L HN 0.794 nan 8.230 nan 0.000 0.434 6 T N 1.436 116.108 114.554 0.197 0.000 2.943 6 T HA 0.534 4.885 4.350 0.001 0.000 0.284 6 T C -2.037 172.892 174.700 0.383 0.000 1.015 6 T CA -1.815 60.455 62.100 0.284 0.000 1.042 6 T CB 1.451 70.409 68.868 0.150 0.000 1.055 6 T HN 0.466 nan 8.240 nan 0.000 0.500 7 P HA -0.108 nan 4.420 nan 0.000 0.215 7 P C 1.154 178.502 177.300 0.080 0.000 1.157 7 P CA 1.113 64.212 63.100 -0.002 0.000 0.874 7 P CB 0.026 31.648 31.700 -0.131 0.000 0.790 8 D N -0.854 119.593 120.400 0.078 0.000 2.144 8 D HA -0.172 4.468 4.640 0.001 0.000 0.199 8 D C 2.028 178.386 176.300 0.097 0.000 0.984 8 D CA 1.109 55.152 54.000 0.071 0.000 0.834 8 D CB -0.413 40.419 40.800 0.054 0.000 0.955 8 D HN 0.353 nan 8.370 nan 0.000 0.465 9 Q N 0.304 120.180 119.800 0.127 0.000 2.119 9 Q HA -0.062 4.278 4.340 0.001 0.000 0.201 9 Q C 2.229 178.322 176.000 0.154 0.000 0.972 9 Q CA 1.181 57.059 55.803 0.124 0.000 0.847 9 Q CB -0.051 28.761 28.738 0.123 0.000 0.903 9 Q HN 0.207 nan 8.270 nan 0.000 0.433 10 A N 1.123 124.078 122.820 0.225 0.000 1.877 10 A HA -0.170 4.151 4.320 0.001 0.000 0.216 10 A C 1.993 179.685 177.584 0.180 0.000 1.186 10 A CA 1.065 53.260 52.037 0.263 0.000 0.620 10 A CB -0.444 18.798 19.000 0.403 0.000 0.822 10 A HN 0.235 nan 8.150 nan 0.000 0.443 11 I N 0.676 121.325 120.570 0.132 0.000 2.226 11 I HA -0.204 3.967 4.170 0.001 0.000 0.245 11 I C 1.809 177.974 176.117 0.080 0.000 1.100 11 I CA 1.530 62.886 61.300 0.093 0.000 1.374 11 I CB -1.510 36.528 38.000 0.062 0.000 1.057 11 I HN 0.317 nan 8.210 nan 0.000 0.413 12 D N 1.214 121.661 120.400 0.078 0.000 2.104 12 D HA -0.142 4.499 4.640 0.001 0.000 0.194 12 D C 2.281 178.618 176.300 0.061 0.000 0.994 12 D CA 1.694 55.731 54.000 0.062 0.000 0.830 12 D CB -0.081 40.754 40.800 0.059 0.000 0.959 12 D HN 0.301 nan 8.370 nan 0.000 0.452 13 A N 0.994 123.861 122.820 0.078 0.000 1.883 13 A HA -0.176 4.144 4.320 0.001 0.000 0.217 13 A C 2.434 180.054 177.584 0.061 0.000 1.186 13 A CA 1.105 53.183 52.037 0.068 0.000 0.624 13 A CB -0.816 18.237 19.000 0.089 0.000 0.822 13 A HN 0.203 nan 8.150 nan 0.000 0.444 14 I N -1.139 119.483 120.570 0.085 0.000 2.179 14 I HA -0.275 3.896 4.170 0.001 0.000 0.242 14 I C 2.748 178.894 176.117 0.048 0.000 1.088 14 I CA 1.829 63.175 61.300 0.077 0.000 1.357 14 I CB -0.341 37.721 38.000 0.103 0.000 1.051 14 I HN 0.390 nan 8.210 nan 0.000 0.409 15 R N 1.152 121.680 120.500 0.045 0.000 2.081 15 R HA -0.150 4.190 4.340 0.001 0.000 0.235 15 R C 2.248 178.562 176.300 0.023 0.000 1.131 15 R CA 1.692 57.811 56.100 0.031 0.000 0.960 15 R CB -0.556 29.763 30.300 0.031 0.000 0.856 15 R HN 0.418 nan 8.270 nan 0.000 0.436 16 G N -0.875 107.940 108.800 0.025 0.000 2.535 16 G HA2 -0.211 3.749 3.960 0.001 0.000 0.218 16 G HA3 -0.211 3.749 3.960 0.001 0.000 0.218 16 G C 1.164 176.069 174.900 0.008 0.000 1.122 16 G CA 1.155 46.265 45.100 0.016 0.000 0.769 16 G HN 0.556 nan 8.290 nan 0.000 0.549 17 T N -4.122 110.436 114.554 0.007 0.000 3.054 17 T HA 0.452 4.802 4.350 0.001 0.000 0.255 17 T C 1.588 176.286 174.700 -0.003 0.000 1.035 17 T CA 0.852 62.949 62.100 -0.005 0.000 0.941 17 T CB 0.593 69.452 68.868 -0.015 0.000 1.026 17 T HN 1.112 nan 8.240 nan 0.000 0.533 18 G N -0.066 108.736 108.800 0.005 0.000 2.192 18 G HA2 0.037 3.998 3.960 0.001 0.000 0.193 18 G HA3 0.037 3.998 3.960 0.001 0.000 0.193 18 G C 0.469 175.374 174.900 0.008 0.000 0.999 18 G CA -0.220 44.882 45.100 0.004 0.000 0.659 18 G HN 0.925 nan 8.290 nan 0.000 0.503 19 G N -1.059 107.749 108.800 0.014 0.000 2.543 19 G HA2 0.656 4.617 3.960 0.001 0.000 0.267 19 G HA3 0.656 4.617 3.960 0.001 0.000 0.267 19 G C 1.160 176.072 174.900 0.021 0.000 1.406 19 G CA 1.302 46.414 45.100 0.019 0.000 1.048 19 G HN 1.984 nan 8.290 nan 0.000 0.548 20 A N -1.391 121.443 122.820 0.023 0.000 2.791 20 A HA -0.128 4.192 4.320 0.001 0.000 0.292 20 A C 0.686 178.277 177.584 0.012 0.000 1.487 20 A CA 0.960 53.009 52.037 0.019 0.000 0.760 20 A CB -1.902 17.114 19.000 0.026 0.000 1.031 20 A HN 0.515 nan 8.150 nan 0.000 0.503 21 Q N -0.904 118.901 119.800 0.009 0.000 2.340 21 Q HA 0.363 4.704 4.340 0.001 0.000 0.249 21 Q C -2.262 173.739 176.000 0.002 0.000 0.957 21 Q CA -1.792 54.014 55.803 0.005 0.000 0.882 21 Q CB -0.090 28.650 28.738 0.004 0.000 1.235 21 Q HN 0.435 nan 8.270 nan 0.000 0.439 22 P HA -0.050 nan 4.420 nan 0.000 0.260 22 P C 0.519 177.816 177.300 -0.005 0.000 1.172 22 P CA 1.166 64.265 63.100 -0.001 0.000 0.760 22 P CB 0.189 31.889 31.700 -0.000 0.000 0.773 23 G N 1.607 110.402 108.800 -0.008 0.000 2.175 23 G HA2 -0.282 3.679 3.960 0.001 0.000 0.265 23 G HA3 -0.282 3.679 3.960 0.001 0.000 0.265 23 G C 0.210 175.100 174.900 -0.017 0.000 0.979 23 G CA 0.081 45.173 45.100 -0.014 0.000 0.663 23 G HN 0.652 nan 8.290 nan 0.000 0.533 24 C N -0.248 119.044 119.300 -0.012 0.000 2.562 24 C HA 0.730 5.191 4.460 0.001 0.000 0.332 24 C C 1.000 175.981 174.990 -0.015 0.000 1.201 24 C CA -1.239 57.772 59.018 -0.012 0.000 1.803 24 C CB 1.391 29.128 27.740 -0.005 0.000 2.328 24 C HN 0.551 nan 8.230 nan 0.000 0.500 25 R N 1.138 121.628 120.500 -0.018 0.000 2.522 25 R HA 0.266 4.607 4.340 0.001 0.000 0.284 25 R C 1.197 177.491 176.300 -0.010 0.000 1.032 25 R CA 0.375 56.457 56.100 -0.029 0.000 1.049 25 R CB 0.312 30.593 30.300 -0.031 0.000 0.956 25 R HN 0.930 nan 8.270 nan 0.000 0.422 26 A N 4.739 127.552 122.820 -0.012 0.000 1.927 26 A HA -0.141 4.180 4.320 0.001 0.000 0.220 26 A C 0.813 178.416 177.584 0.033 0.000 1.185 26 A CA 1.284 53.330 52.037 0.015 0.000 0.639 26 A CB -0.185 18.831 19.000 0.027 0.000 0.820 26 A HN 0.545 nan 8.150 nan 0.000 0.451 27 L N -3.822 117.427 121.223 0.043 0.000 2.309 27 L HA 0.416 4.757 4.340 0.001 0.000 0.261 27 L C -0.028 176.915 176.870 0.122 0.000 1.021 27 L CA -1.110 53.778 54.840 0.079 0.000 0.823 27 L CB 1.229 43.388 42.059 0.167 0.000 1.366 27 L HN 0.461 nan 8.230 nan 0.000 0.423 28 H N 0.611 119.683 119.070 0.002 0.000 2.791 28 H HA -0.193 4.364 4.556 0.001 0.000 0.302 28 H C 1.131 176.446 175.328 -0.022 0.000 1.198 28 H CA 0.561 56.602 56.048 -0.011 0.000 1.145 28 H CB -0.754 28.979 29.762 -0.048 0.000 1.385 28 H HN 0.838 nan 8.280 nan 0.000 0.409 29 A N 0.777 123.619 122.820 0.037 0.000 1.883 29 A HA -0.141 4.180 4.320 0.001 0.000 0.217 29 A C 1.480 179.078 177.584 0.023 0.000 1.186 29 A CA 1.482 53.532 52.037 0.022 0.000 0.624 29 A CB 0.014 19.019 19.000 0.009 0.000 0.822 29 A HN 0.349 nan 8.150 nan 0.000 0.444 30 K N -0.072 120.345 120.400 0.028 0.000 2.258 30 K HA 0.460 4.781 4.320 0.001 0.000 0.284 30 K C -0.242 176.394 176.600 0.059 0.000 1.051 30 K CA 0.436 56.747 56.287 0.039 0.000 0.923 30 K CB 0.312 32.839 32.500 0.045 0.000 1.046 30 K HN 0.439 nan 8.250 nan 0.000 0.474 31 G N 1.577 110.401 108.800 0.040 0.000 2.489 31 G HA2 0.327 4.287 3.960 0.001 0.000 0.291 31 G HA3 0.327 4.287 3.960 0.001 0.000 0.291 31 G C -1.512 173.384 174.900 -0.006 0.000 1.487 31 G CA -0.586 44.528 45.100 0.024 0.000 0.795 31 G HN 0.444 nan 8.290 nan 0.000 0.513 32 T N 0.509 115.054 114.554 -0.016 0.000 2.909 32 T HA 0.609 4.959 4.350 0.001 0.000 0.299 32 T C -0.267 174.286 174.700 -0.245 0.000 1.073 32 T CA -0.461 61.564 62.100 -0.125 0.000 0.999 32 T CB 1.571 70.371 68.868 -0.113 0.000 1.098 32 T HN 0.462 nan 8.240 nan 0.000 0.477 33 L N 2.712 123.715 121.223 -0.367 0.000 2.334 33 L HA 0.602 4.942 4.340 0.001 0.000 0.277 33 L C -1.079 175.442 176.870 -0.581 0.000 1.075 33 L CA -0.711 53.943 54.840 -0.311 0.000 0.804 33 L CB 0.640 42.597 42.059 -0.169 0.000 1.174 33 L HN 0.652 nan 8.230 nan 0.000 0.438 34 Y N 1.454 121.712 120.300 -0.070 0.000 2.576 34 Y HA 0.547 5.097 4.550 0.001 0.000 0.346 34 Y C -0.125 175.745 175.900 -0.051 0.000 1.018 34 Y CA -1.077 57.004 58.100 -0.032 0.000 1.050 34 Y CB 1.691 40.155 38.460 0.007 0.000 1.280 34 Y HN 0.369 nan 8.280 nan 0.000 0.474 35 R N 0.785 121.366 120.500 0.135 0.000 2.604 35 R HA 0.821 5.162 4.340 0.001 0.000 0.287 35 R C -0.184 176.162 176.300 0.077 0.000 0.970 35 R CA -0.569 55.570 56.100 0.066 0.000 0.946 35 R CB 1.641 31.970 30.300 0.048 0.000 1.127 35 R HN 0.993 nan 8.270 nan 0.000 0.473 36 G N -0.213 108.615 108.800 0.047 0.000 2.494 36 G HA2 0.376 4.336 3.960 0.001 0.000 0.308 36 G HA3 0.376 4.336 3.960 0.001 0.000 0.308 36 G C -1.212 173.730 174.900 0.070 0.000 1.263 36 G CA -0.270 44.867 45.100 0.063 0.000 0.840 36 G HN 0.592 nan 8.290 nan 0.000 0.479 37 T N -2.690 111.929 114.554 0.108 0.000 2.865 37 T HA 0.765 5.116 4.350 0.001 0.000 0.294 37 T C -1.639 173.220 174.700 0.266 0.000 1.119 37 T CA -0.711 61.482 62.100 0.155 0.000 1.007 37 T CB 2.371 71.308 68.868 0.115 0.000 1.225 37 T HN 1.438 nan 8.240 nan 0.000 0.515 38 F N 0.427 120.476 119.950 0.166 0.000 2.569 38 F HA 0.694 5.222 4.527 0.002 0.000 0.312 38 F C -1.238 174.670 175.800 0.181 0.000 1.109 38 F CA -0.253 57.891 58.000 0.239 0.000 0.919 38 F CB 2.371 41.659 39.000 0.480 0.000 1.211 38 F HN 0.824 nan 8.300 nan 0.000 0.446 39 T N 5.005 119.096 114.554 -0.771 0.000 2.928 39 T HA 0.745 5.096 4.350 0.001 0.000 0.296 39 T C -0.579 173.575 174.700 -0.910 0.000 1.000 39 T CA -0.480 61.265 62.100 -0.592 0.000 0.989 39 T CB 1.414 70.132 68.868 -0.249 0.000 1.005 39 T HN 0.831 nan 8.240 nan 0.000 0.442 40 A N 2.636 125.081 122.820 -0.626 0.000 2.271 40 A HA 0.762 5.082 4.320 0.001 0.000 0.288 40 A C 0.943 178.415 177.584 -0.188 0.000 1.094 40 A CA -0.638 51.179 52.037 -0.366 0.000 0.828 40 A CB 0.034 18.961 19.000 -0.122 0.000 1.091 40 A HN 0.884 nan 8.150 nan 0.000 0.493 41 T N -1.148 113.346 114.554 -0.099 0.000 2.766 41 T HA 0.256 4.607 4.350 0.001 0.000 0.295 41 T C 1.061 175.734 174.700 -0.046 0.000 1.024 41 T CA -0.174 61.893 62.100 -0.055 0.000 1.018 41 T CB 0.443 69.302 68.868 -0.016 0.000 1.002 41 T HN 0.601 nan 8.240 nan 0.000 0.532 42 R N 0.141 120.623 120.500 -0.031 0.000 2.115 42 R HA -0.057 4.284 4.340 0.001 0.000 0.230 42 R C 1.312 177.602 176.300 -0.017 0.000 1.111 42 R CA 1.404 57.489 56.100 -0.025 0.000 0.976 42 R CB -0.133 30.156 30.300 -0.018 0.000 0.870 42 R HN 0.665 nan 8.270 nan 0.000 0.445 43 D N -0.011 120.385 120.400 -0.006 0.000 2.349 43 D HA 0.044 4.685 4.640 0.001 0.000 0.215 43 D C 1.499 177.807 176.300 0.013 0.000 1.016 43 D CA 0.417 54.420 54.000 0.005 0.000 0.870 43 D CB 0.239 41.048 40.800 0.015 0.000 0.917 43 D HN 0.168 nan 8.370 nan 0.000 0.524 44 A N 0.862 123.685 122.820 0.005 0.000 1.978 44 A HA -0.153 4.167 4.320 0.001 0.000 0.220 44 A C 2.278 179.856 177.584 -0.010 0.000 1.170 44 A CA 0.943 52.991 52.037 0.019 0.000 0.636 44 A CB -0.719 18.274 19.000 -0.011 0.000 0.810 44 A HN 0.208 nan 8.150 nan 0.000 0.448 45 V N -0.347 119.544 119.914 -0.039 0.000 3.026 45 V HA -0.191 3.930 4.120 0.001 0.000 0.265 45 V C 2.074 178.154 176.094 -0.023 0.000 1.121 45 V CA 2.063 64.330 62.300 -0.055 0.000 1.142 45 V CB -0.562 31.230 31.823 -0.051 0.000 0.730 45 V HN 0.643 nan 8.190 nan 0.000 0.503 46 M N -1.298 118.306 119.600 0.007 0.000 2.506 46 M HA 0.086 4.566 4.480 0.001 0.000 0.260 46 M C 1.621 177.952 176.300 0.053 0.000 1.104 46 M CA 1.229 56.543 55.300 0.023 0.000 1.112 46 M CB 0.078 32.694 32.600 0.026 0.000 1.401 46 M HN 0.297 nan 8.290 nan 0.000 0.473 47 L N -1.964 119.313 121.223 0.090 0.000 2.425 47 L HA 0.186 4.527 4.340 0.001 0.000 0.215 47 L C 0.951 177.935 176.870 0.190 0.000 1.065 47 L CA 0.035 54.991 54.840 0.194 0.000 0.842 47 L CB 0.316 42.580 42.059 0.341 0.000 1.033 47 L HN 0.057 nan 8.230 nan 0.000 0.474 48 S N -1.365 114.337 115.700 0.003 0.000 2.537 48 S HA 0.618 5.089 4.470 0.001 0.000 0.270 48 S C 0.002 174.471 174.600 -0.219 0.000 1.142 48 S CA -0.116 57.965 58.200 -0.197 0.000 0.870 48 S CB 1.982 64.768 63.200 -0.690 0.000 1.112 48 S HN 0.073 nan 8.310 nan 0.000 0.466 49 A N 2.454 125.164 122.820 -0.184 0.000 2.251 49 A HA 0.662 4.982 4.320 0.001 0.000 0.209 49 A C 1.081 178.565 177.584 -0.167 0.000 1.187 49 A CA 0.485 52.438 52.037 -0.140 0.000 0.823 49 A CB -0.797 18.151 19.000 -0.087 0.000 0.846 49 A HN 1.393 nan 8.150 nan 0.000 0.486 50 A N 0.940 123.602 122.820 -0.264 0.000 2.567 50 A HA 0.369 4.690 4.320 0.001 0.000 0.240 50 A C -0.927 176.566 177.584 -0.151 0.000 1.053 50 A CA -0.511 51.400 52.037 -0.210 0.000 0.755 50 A CB -0.035 18.766 19.000 -0.332 0.000 0.978 50 A HN 0.228 nan 8.150 nan 0.000 0.507 51 P HA -0.215 nan 4.420 nan 0.000 0.216 51 P C 1.056 178.380 177.300 0.039 0.000 1.150 51 P CA 1.887 64.990 63.100 0.006 0.000 0.843 51 P CB -0.087 31.629 31.700 0.027 0.000 0.787 52 H N -1.429 117.577 119.070 -0.106 0.000 2.555 52 H HA 0.111 4.667 4.556 0.002 0.000 0.269 52 H C 1.156 176.504 175.328 0.034 0.000 0.988 52 H CA 0.621 56.645 56.048 -0.040 0.000 1.178 52 H CB -0.985 28.670 29.762 -0.179 0.000 1.373 52 H HN 0.215 nan 8.280 nan 0.000 0.588 53 L N 1.742 122.716 121.223 -0.414 0.000 2.769 53 L HA 0.069 4.410 4.340 0.001 0.000 0.240 53 L C 0.998 177.763 176.870 -0.174 0.000 1.163 53 L CA 0.212 54.850 54.840 -0.337 0.000 0.962 53 L CB 0.332 42.028 42.059 -0.605 0.000 1.258 53 L HN 0.151 nan 8.230 nan 0.000 0.513 54 D N -0.541 119.792 120.400 -0.112 0.000 2.340 54 D HA 0.053 4.694 4.640 0.001 0.000 0.220 54 D C 1.435 177.701 176.300 -0.056 0.000 1.039 54 D CA 0.772 54.726 54.000 -0.076 0.000 0.866 54 D CB 0.539 41.306 40.800 -0.056 0.000 0.913 54 D HN 0.196 nan 8.370 nan 0.000 0.523 55 G N -0.024 108.739 108.800 -0.062 0.000 2.195 55 G HA2 -0.245 3.716 3.960 0.001 0.000 0.224 55 G HA3 -0.245 3.716 3.960 0.001 0.000 0.224 55 G C 0.396 175.266 174.900 -0.051 0.000 0.990 55 G CA 0.233 45.294 45.100 -0.066 0.000 0.639 55 G HN 0.789 nan 8.290 nan 0.000 0.514 56 S N -0.035 115.651 115.700 -0.023 0.000 2.632 56 S HA 0.666 5.137 4.470 0.001 0.000 0.267 56 S C 0.131 174.739 174.600 0.013 0.000 1.276 56 S CA 0.514 58.713 58.200 -0.001 0.000 0.998 56 S CB 1.735 64.945 63.200 0.017 0.000 0.953 56 S HN 0.538 nan 8.310 nan 0.000 0.547 57 T N 1.946 116.515 114.554 0.025 0.000 2.771 57 T HA 0.551 4.902 4.350 0.001 0.000 0.291 57 T C 0.066 174.829 174.700 0.104 0.000 0.954 57 T CA -0.552 61.578 62.100 0.049 0.000 1.045 57 T CB 0.553 69.440 68.868 0.031 0.000 0.917 57 T HN 0.906 nan 8.240 nan 0.000 0.484 58 V N 2.107 122.134 119.914 0.188 0.000 2.960 58 V HA 0.781 4.902 4.120 0.001 0.000 0.315 58 V C -3.005 173.214 176.094 0.208 0.000 1.087 58 V CA -3.375 59.049 62.300 0.208 0.000 0.982 58 V CB 1.571 33.566 31.823 0.286 0.000 1.039 58 V HN 0.466 nan 8.190 nan 0.000 0.437 59 P HA 0.518 nan 4.420 nan 0.000 0.271 59 P C -0.821 176.523 177.300 0.074 0.000 1.216 59 P CA 0.249 63.402 63.100 0.088 0.000 0.776 59 P CB 0.936 32.664 31.700 0.046 0.000 0.881 60 A N 3.115 125.942 122.820 0.011 0.000 2.381 60 A HA 0.619 4.940 4.320 0.001 0.000 0.299 60 A C -1.547 175.956 177.584 -0.135 0.000 1.049 60 A CA -0.579 51.377 52.037 -0.134 0.000 0.715 60 A CB 0.747 19.667 19.000 -0.133 0.000 1.222 60 A HN 0.511 nan 8.150 nan 0.000 0.428 61 L N 3.226 124.341 121.223 -0.180 0.000 2.296 61 L HA 0.820 5.161 4.340 0.001 0.000 0.286 61 L C -1.347 175.450 176.870 -0.121 0.000 1.023 61 L CA -0.297 54.485 54.840 -0.096 0.000 0.812 61 L CB 1.024 43.042 42.059 -0.067 0.000 1.223 61 L HN 0.550 nan 8.230 nan 0.000 0.421 62 I N 4.685 125.161 120.570 -0.156 0.000 2.509 62 I HA 0.561 4.732 4.170 0.001 0.000 0.293 62 I C -0.331 175.559 176.117 -0.380 0.000 1.020 62 I CA -0.456 60.608 61.300 -0.394 0.000 1.088 62 I CB 1.870 39.552 38.000 -0.530 0.000 1.267 62 I HN 0.535 nan 8.210 nan 0.000 0.430 63 R N 5.289 125.369 120.500 -0.701 0.000 2.439 63 R HA 0.619 4.960 4.340 0.001 0.000 0.310 63 R C -1.766 174.091 176.300 -0.738 0.000 0.955 63 R CA -0.422 55.354 56.100 -0.539 0.000 0.853 63 R CB 0.939 30.960 30.300 -0.466 0.000 1.171 63 R HN 0.465 nan 8.270 nan 0.000 0.449 64 F N 2.581 122.291 119.950 -0.400 0.000 2.421 64 F HA 0.461 4.989 4.527 0.002 0.000 0.337 64 F C 0.445 175.903 175.800 -0.571 0.000 1.105 64 F CA -0.002 57.557 58.000 -0.735 0.000 1.049 64 F CB 2.084 40.350 39.000 -1.223 0.000 1.139 64 F HN 0.647 nan 8.300 nan 0.000 0.479 65 S N 2.130 117.721 115.700 -0.181 0.000 2.656 65 S HA 0.432 4.903 4.470 0.001 0.000 0.273 65 S C -1.627 173.136 174.600 0.272 0.000 1.168 65 S CA -1.169 57.081 58.200 0.084 0.000 0.817 65 S CB 1.912 65.192 63.200 0.133 0.000 1.146 65 S HN 0.565 nan 8.310 nan 0.000 0.475 66 N N -0.480 118.331 118.700 0.184 0.000 2.399 66 N HA 0.359 5.100 4.740 0.001 0.000 0.295 66 N C 1.153 176.556 175.510 -0.180 0.000 1.048 66 N CA 0.006 53.109 53.050 0.088 0.000 0.886 66 N CB 1.803 40.331 38.487 0.068 0.000 1.185 66 N HN 0.908 nan 8.380 nan 0.000 0.487 67 G N 1.511 110.100 108.800 -0.351 0.000 2.470 67 G HA2 -0.170 3.791 3.960 0.001 0.000 0.220 67 G HA3 -0.170 3.791 3.960 0.001 0.000 0.220 67 G C 0.779 175.433 174.900 -0.410 0.000 1.121 67 G CA 0.371 44.973 45.100 -0.829 0.000 0.766 67 G HN 0.576 nan 8.290 nan 0.000 0.553 68 S N -0.253 115.336 115.700 -0.184 0.000 2.566 68 S HA 0.353 4.824 4.470 0.001 0.000 0.280 68 S C 1.722 176.285 174.600 -0.061 0.000 1.343 68 S CA 0.266 58.413 58.200 -0.087 0.000 1.036 68 S CB 1.154 64.328 63.200 -0.043 0.000 0.866 68 S HN 0.253 nan 8.310 nan 0.000 0.526 69 G N 2.748 111.534 108.800 -0.024 0.000 2.920 69 G HA2 -0.004 3.957 3.960 0.001 0.000 0.208 69 G HA3 -0.004 3.957 3.960 0.001 0.000 0.208 69 G C 0.482 175.382 174.900 -0.001 0.000 1.159 69 G CA -0.216 44.882 45.100 -0.003 0.000 0.784 69 G HN 0.693 nan 8.290 nan 0.000 0.535 70 N N 1.114 119.811 118.700 -0.006 0.000 2.420 70 N HA 0.213 4.954 4.740 0.001 0.000 0.249 70 N C -1.153 174.359 175.510 0.004 0.000 1.033 70 N CA -2.475 50.575 53.050 0.000 0.000 0.944 70 N CB 2.094 40.581 38.487 0.000 0.000 1.113 70 N HN -0.081 nan 8.380 nan 0.000 0.502 71 P HA -0.090 nan 4.420 nan 0.000 0.228 71 P C -0.001 177.307 177.300 0.015 0.000 1.151 71 P CA 1.130 64.236 63.100 0.010 0.000 0.770 71 P CB 0.388 32.093 31.700 0.007 0.000 0.786 72 K N -0.497 119.912 120.400 0.014 0.000 2.399 72 K HA 0.094 4.415 4.320 0.001 0.000 0.204 72 K C 0.735 177.347 176.600 0.020 0.000 1.023 72 K CA -0.338 55.959 56.287 0.017 0.000 1.127 72 K CB 0.050 32.559 32.500 0.015 0.000 0.856 72 K HN 0.003 nan 8.250 nan 0.000 0.514 73 Q N 2.254 122.065 119.800 0.017 0.000 2.283 73 Q HA -0.065 4.275 4.340 0.001 0.000 0.301 73 Q C -0.636 175.380 176.000 0.028 0.000 1.063 73 Q CA 0.702 56.516 55.803 0.018 0.000 0.952 73 Q CB 0.472 29.216 28.738 0.011 0.000 1.166 73 Q HN 0.053 nan 8.270 nan 0.000 0.381 74 R N 3.659 124.180 120.500 0.035 0.000 2.389 74 R HA 0.032 4.373 4.340 0.001 0.000 0.295 74 R C 0.220 176.558 176.300 0.063 0.000 1.075 74 R CA -0.429 55.705 56.100 0.056 0.000 1.005 74 R CB 0.603 30.939 30.300 0.061 0.000 0.987 74 R HN 0.771 nan 8.270 nan 0.000 0.452 75 D N 2.386 122.827 120.400 0.067 0.000 2.144 75 D HA -0.105 4.536 4.640 0.001 0.000 0.199 75 D C 1.740 178.158 176.300 0.196 0.000 0.984 75 D CA 1.395 55.398 54.000 0.004 0.000 0.834 75 D CB -0.083 40.519 40.800 -0.330 0.000 0.955 75 D HN 0.837 nan 8.370 nan 0.000 0.465 76 G N -0.008 108.989 108.800 0.328 0.000 2.776 76 G HA2 0.156 4.117 3.960 0.001 0.000 0.209 76 G HA3 0.156 4.117 3.960 0.001 0.000 0.209 76 G C 0.566 175.539 174.900 0.121 0.000 1.145 76 G CA 0.480 45.737 45.100 0.260 0.000 0.791 76 G HN 0.390 nan 8.290 nan 0.000 0.530 77 A N 0.432 123.307 122.820 0.092 0.000 2.316 77 A HA 0.690 5.011 4.320 0.001 0.000 0.284 77 A C -2.306 175.307 177.584 0.048 0.000 1.115 77 A CA -1.386 50.682 52.037 0.053 0.000 0.812 77 A CB 0.786 19.808 19.000 0.037 0.000 1.064 77 A HN 0.097 nan 8.150 nan 0.000 0.489 78 P HA 0.396 nan 4.420 nan 0.000 0.266 78 P C 0.321 177.635 177.300 0.023 0.000 1.193 78 P CA 0.942 64.059 63.100 0.028 0.000 0.770 78 P CB 0.743 32.450 31.700 0.012 0.000 0.836 79 G N 0.180 108.997 108.800 0.029 0.000 2.358 79 G HA2 0.274 4.234 3.960 0.001 0.000 0.301 79 G HA3 0.274 4.234 3.960 0.001 0.000 0.301 79 G C -1.450 173.480 174.900 0.050 0.000 1.539 79 G CA -0.689 44.426 45.100 0.026 0.000 0.893 79 G HN 0.358 nan 8.290 nan 0.000 0.636 80 V N 1.583 121.527 119.914 0.051 0.000 2.775 80 V HA 0.553 4.674 4.120 0.001 0.000 0.299 80 V C 0.129 176.310 176.094 0.145 0.000 1.062 80 V CA -0.417 61.943 62.300 0.101 0.000 1.063 80 V CB 1.260 33.153 31.823 0.116 0.000 0.994 80 V HN 0.697 nan 8.190 nan 0.000 0.483 81 R N 2.497 123.145 120.500 0.247 0.000 2.711 81 R HA 0.706 5.046 4.340 0.001 0.000 0.284 81 R C -0.030 176.584 176.300 0.524 0.000 0.968 81 R CA -0.524 55.818 56.100 0.402 0.000 0.924 81 R CB 1.757 32.356 30.300 0.499 0.000 1.162 81 R HN 0.857 nan 8.270 nan 0.000 0.465 82 G N 0.643 109.729 108.800 0.476 0.000 2.453 82 G HA2 0.664 4.625 3.960 0.001 0.000 0.323 82 G HA3 0.664 4.625 3.960 0.001 0.000 0.323 82 G C -1.026 173.772 174.900 -0.170 0.000 1.198 82 G CA -0.612 44.636 45.100 0.247 0.000 0.959 82 G HN 0.439 nan 8.290 nan 0.000 0.482 83 M N 1.958 121.226 119.600 -0.552 0.000 2.149 83 M HA 0.650 5.131 4.480 0.001 0.000 0.273 83 M C -1.008 174.761 176.300 -0.885 0.000 0.972 83 M CA -0.600 54.052 55.300 -1.079 0.000 0.984 83 M CB 1.588 33.124 32.600 -1.774 0.000 1.699 83 M HN 0.673 nan 8.290 nan 0.000 0.462 84 A N 4.460 126.664 122.820 -1.026 0.000 2.342 84 A HA 0.853 5.173 4.320 0.001 0.000 0.323 84 A C -1.386 175.562 177.584 -1.060 0.000 1.125 84 A CA -0.610 50.799 52.037 -1.046 0.000 0.785 84 A CB 1.619 19.730 19.000 -1.483 0.000 1.221 84 A HN 0.613 nan 8.150 nan 0.000 0.463 85 V N 2.180 121.708 119.914 -0.643 0.000 2.588 85 V HA 0.491 4.612 4.120 0.001 0.000 0.304 85 V C -0.099 175.768 176.094 -0.379 0.000 1.042 85 V CA -0.704 61.245 62.300 -0.585 0.000 0.877 85 V CB 1.788 33.091 31.823 -0.868 0.000 0.996 85 V HN 0.899 nan 8.190 nan 0.000 0.425 86 K N 4.163 124.398 120.400 -0.275 0.000 2.339 86 K HA 0.599 4.919 4.320 0.001 0.000 0.264 86 K C -1.616 174.743 176.600 -0.402 0.000 0.986 86 K CA -0.448 55.695 56.287 -0.239 0.000 0.866 86 K CB 0.846 33.219 32.500 -0.212 0.000 1.103 86 K HN 0.478 nan 8.250 nan 0.000 0.441 87 F N 1.756 121.594 119.950 -0.187 0.000 2.408 87 F HA 0.270 4.797 4.527 0.001 0.000 0.344 87 F C 0.637 176.343 175.800 -0.156 0.000 1.112 87 F CA -0.617 57.275 58.000 -0.179 0.000 1.096 87 F CB 1.815 40.628 39.000 -0.311 0.000 1.129 87 F HN 0.269 nan 8.300 nan 0.000 0.486 88 T N 5.007 119.610 114.554 0.081 0.000 2.767 88 T HA 0.539 4.889 4.350 0.001 0.000 0.288 88 T C 0.131 174.862 174.700 0.053 0.000 0.963 88 T CA -0.543 61.574 62.100 0.029 0.000 1.019 88 T CB 0.438 69.314 68.868 0.012 0.000 0.923 88 T HN 0.306 nan 8.240 nan 0.000 0.468 89 L N 4.598 125.832 121.223 0.017 0.000 2.416 89 L HA 0.336 4.677 4.340 0.001 0.000 0.262 89 L C -1.276 175.606 176.870 0.021 0.000 1.093 89 L CA -2.496 52.359 54.840 0.025 0.000 0.801 89 L CB 0.549 42.607 42.059 -0.002 0.000 1.191 89 L HN 0.351 nan 8.230 nan 0.000 0.459 90 P HA -0.203 nan 4.420 nan 0.000 0.217 90 P C 0.559 177.862 177.300 0.006 0.000 1.151 90 P CA 1.311 64.421 63.100 0.017 0.000 0.849 90 P CB 0.013 31.722 31.700 0.015 0.000 0.787 91 D N -2.365 118.035 120.400 0.000 0.000 2.340 91 D HA 0.080 4.721 4.640 0.001 0.000 0.220 91 D C 1.420 177.714 176.300 -0.009 0.000 1.039 91 D CA 0.648 54.645 54.000 -0.006 0.000 0.866 91 D CB -0.772 40.023 40.800 -0.009 0.000 0.913 91 D HN 0.255 nan 8.370 nan 0.000 0.523 92 G N 0.201 108.995 108.800 -0.009 0.000 2.217 92 G HA2 -0.296 3.664 3.960 0.001 0.000 0.246 92 G HA3 -0.296 3.664 3.960 0.001 0.000 0.246 92 G C 0.496 175.381 174.900 -0.025 0.000 0.990 92 G CA 0.417 45.508 45.100 -0.015 0.000 0.627 92 G HN 0.810 nan 8.290 nan 0.000 0.522 93 S N 0.088 115.772 115.700 -0.026 0.000 2.608 93 S HA 0.712 5.183 4.470 0.001 0.000 0.261 93 S C 0.268 174.840 174.600 -0.046 0.000 1.314 93 S CA 0.868 59.046 58.200 -0.037 0.000 0.992 93 S CB 1.664 64.843 63.200 -0.034 0.000 0.935 93 S HN 1.694 nan 8.310 nan 0.000 0.564 94 T N -2.154 112.364 114.554 -0.060 0.000 2.906 94 T HA 0.701 5.051 4.350 0.001 0.000 0.295 94 T C -0.617 174.034 174.700 -0.081 0.000 1.061 94 T CA -0.715 61.342 62.100 -0.072 0.000 1.000 94 T CB 1.651 70.464 68.868 -0.092 0.000 1.103 94 T HN 0.796 nan 8.240 nan 0.000 0.486 95 T N 0.867 115.368 114.554 -0.087 0.000 2.952 95 T HA 0.531 4.882 4.350 0.001 0.000 0.305 95 T C -1.879 172.827 174.700 0.009 0.000 1.064 95 T CA -0.649 61.396 62.100 -0.092 0.000 1.008 95 T CB 1.332 70.059 68.868 -0.235 0.000 1.078 95 T HN 0.700 nan 8.240 nan 0.000 0.459 96 D N 2.046 122.462 120.400 0.027 0.000 2.299 96 D HA 0.623 5.264 4.640 0.001 0.000 0.243 96 D C -0.750 175.600 176.300 0.084 0.000 0.982 96 D CA -0.338 53.713 54.000 0.084 0.000 0.924 96 D CB 2.190 43.057 40.800 0.112 0.000 1.238 96 D HN 0.315 nan 8.370 nan 0.000 0.484 97 V N 0.886 120.830 119.914 0.050 0.000 2.525 97 V HA 0.347 4.468 4.120 0.001 0.000 0.299 97 V C -0.397 175.650 176.094 -0.079 0.000 1.034 97 V CA -0.533 61.748 62.300 -0.033 0.000 0.863 97 V CB 1.826 33.517 31.823 -0.221 0.000 0.999 97 V HN 0.526 nan 8.190 nan 0.000 0.423 98 S N 4.056 119.772 115.700 0.027 0.000 2.449 98 S HA 0.910 5.381 4.470 0.001 0.000 0.310 98 S C -0.369 174.226 174.600 -0.008 0.000 1.096 98 S CA 0.170 58.350 58.200 -0.034 0.000 1.095 98 S CB 1.272 64.525 63.200 0.089 0.000 1.007 98 S HN 1.223 nan 8.310 nan 0.000 0.474 99 A N 3.540 126.296 122.820 -0.107 0.000 2.556 99 A HA 0.874 5.195 4.320 0.001 0.000 0.294 99 A C -1.237 176.391 177.584 0.074 0.000 1.091 99 A CA -0.861 51.178 52.037 0.002 0.000 0.704 99 A CB 1.797 20.792 19.000 -0.008 0.000 1.300 99 A HN 0.857 nan 8.150 nan 0.000 0.406 100 Q N -1.391 118.539 119.800 0.217 0.000 2.693 100 Q HA 0.588 4.929 4.340 0.001 0.000 0.306 100 Q C 0.316 176.492 176.000 0.293 0.000 0.969 100 Q CA -0.029 55.975 55.803 0.334 0.000 0.757 100 Q CB 0.006 28.915 28.738 0.285 0.000 1.494 100 Q HN 0.788 nan 8.270 nan 0.000 0.459 101 T N -2.742 111.948 114.554 0.226 0.000 2.962 101 T HA 0.218 4.569 4.350 0.001 0.000 0.270 101 T C 0.919 175.750 174.700 0.218 0.000 1.088 101 T CA 0.436 62.607 62.100 0.117 0.000 1.127 101 T CB -0.467 68.435 68.868 0.056 0.000 0.883 101 T HN 0.778 nan 8.240 nan 0.000 0.493 102 A N 1.305 124.249 122.820 0.207 0.000 2.425 102 A HA 0.435 4.756 4.320 0.001 0.000 0.249 102 A C 1.399 179.070 177.584 0.146 0.000 1.084 102 A CA -0.583 51.543 52.037 0.149 0.000 0.781 102 A CB 0.243 19.311 19.000 0.114 0.000 1.019 102 A HN 0.429 nan 8.150 nan 0.000 0.490 103 R N 0.645 121.129 120.500 -0.026 0.000 2.153 103 R HA 0.163 4.503 4.340 0.001 0.000 0.218 103 R C -0.246 175.938 176.300 -0.194 0.000 1.072 103 R CA 0.848 56.762 56.100 -0.311 0.000 0.990 103 R CB -0.165 29.971 30.300 -0.273 0.000 0.889 103 R HN 0.689 nan 8.270 nan 0.000 0.452 104 L N -0.047 121.126 121.223 -0.084 0.000 2.415 104 L HA 0.331 4.672 4.340 0.001 0.000 0.256 104 L C -1.093 175.767 176.870 -0.016 0.000 1.010 104 L CA -1.344 53.452 54.840 -0.072 0.000 0.826 104 L CB 1.903 43.927 42.059 -0.057 0.000 1.405 104 L HN -0.127 nan 8.230 nan 0.000 0.410 105 L N 1.175 122.388 121.223 -0.017 0.000 2.417 105 L HA 0.175 4.516 4.340 0.001 0.000 0.268 105 L C 1.001 177.923 176.870 0.088 0.000 1.158 105 L CA 0.257 55.127 54.840 0.051 0.000 0.819 105 L CB 1.751 43.830 42.059 0.033 0.000 1.112 105 L HN 0.509 nan 8.230 nan 0.000 0.458 106 V N 0.595 120.594 119.914 0.141 0.000 2.626 106 V HA 0.060 4.181 4.120 0.001 0.000 0.252 106 V C 0.921 177.099 176.094 0.141 0.000 1.067 106 V CA 1.224 63.595 62.300 0.118 0.000 1.081 106 V CB -0.674 31.201 31.823 0.087 0.000 0.686 106 V HN 0.763 nan 8.190 nan 0.000 0.468 107 S N -0.621 115.189 115.700 0.182 0.000 2.595 107 S HA 0.539 5.010 4.470 0.001 0.000 0.281 107 S C 0.792 175.476 174.600 0.140 0.000 1.117 107 S CA 0.079 58.386 58.200 0.180 0.000 0.873 107 S CB 2.071 65.409 63.200 0.230 0.000 1.108 107 S HN 0.704 nan 8.310 nan 0.000 0.477 108 S N 1.115 116.882 115.700 0.111 0.000 2.528 108 S HA 0.212 4.683 4.470 0.001 0.000 0.219 108 S C 0.669 175.306 174.600 0.061 0.000 0.985 108 S CA 0.587 58.833 58.200 0.075 0.000 0.914 108 S CB -0.559 62.674 63.200 0.054 0.000 0.776 108 S HN 1.042 nan 8.310 nan 0.000 0.526 109 T N -2.689 111.909 114.554 0.073 0.000 2.901 109 T HA 0.596 4.947 4.350 0.001 0.000 0.293 109 T C -2.821 171.895 174.700 0.027 0.000 1.084 109 T CA -1.789 60.326 62.100 0.025 0.000 1.008 109 T CB 1.539 70.409 68.868 0.004 0.000 1.170 109 T HN -0.261 nan 8.240 nan 0.000 0.509 110 P HA -0.002 nan 4.420 nan 0.000 0.217 110 P C 1.108 178.379 177.300 -0.047 0.000 1.150 110 P CA 0.944 63.935 63.100 -0.182 0.000 0.832 110 P CB 0.116 31.344 31.700 -0.788 0.000 0.787 111 E N -0.532 119.627 120.200 -0.068 0.000 2.051 111 E HA -0.113 4.237 4.350 0.001 0.000 0.192 111 E C 2.287 178.959 176.600 0.120 0.000 0.991 111 E CA 1.672 58.080 56.400 0.014 0.000 0.799 111 E CB -1.477 28.224 29.700 0.001 0.000 0.748 111 E HN 0.202 nan 8.360 nan 0.000 0.449 112 G N -0.081 108.816 108.800 0.161 0.000 2.418 112 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 112 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 112 G C 1.484 176.506 174.900 0.203 0.000 1.158 112 G CA 0.620 45.865 45.100 0.241 0.000 0.771 112 G HN 0.274 nan 8.290 nan 0.000 0.545 113 F N 1.319 121.308 119.950 0.064 0.000 2.075 113 F HA -0.073 4.455 4.527 0.001 0.000 0.297 113 F C 2.462 178.277 175.800 0.025 0.000 1.113 113 F CA 1.185 59.213 58.000 0.048 0.000 1.218 113 F CB -0.050 38.996 39.000 0.077 0.000 0.984 113 F HN -0.006 nan 8.300 nan 0.000 0.472 114 I N 0.776 121.494 120.570 0.246 0.000 2.264 114 I HA -0.292 3.879 4.170 0.001 0.000 0.248 114 I C 1.995 178.094 176.117 -0.031 0.000 1.111 114 I CA 1.506 62.877 61.300 0.118 0.000 1.382 114 I CB -1.465 36.646 38.000 0.184 0.000 1.060 114 I HN 0.214 nan 8.210 nan 0.000 0.418 115 D N 0.464 120.869 120.400 0.008 0.000 2.144 115 D HA -0.168 4.473 4.640 0.001 0.000 0.199 115 D C 2.160 178.318 176.300 -0.236 0.000 0.984 115 D CA 0.884 54.884 54.000 -0.000 0.000 0.834 115 D CB -0.221 40.684 40.800 0.174 0.000 0.955 115 D HN 0.203 nan 8.370 nan 0.000 0.465 116 L N 0.628 121.575 121.223 -0.460 0.000 2.109 116 L HA -0.001 4.339 4.340 0.001 0.000 0.207 116 L C 2.074 178.629 176.870 -0.525 0.000 1.086 116 L CA 1.117 55.444 54.840 -0.855 0.000 0.760 116 L CB -0.534 41.083 42.059 -0.737 0.000 0.910 116 L HN 0.026 nan 8.230 nan 0.000 0.437 117 L N -0.773 120.176 121.223 -0.458 0.000 2.046 117 L HA -0.250 4.091 4.340 0.001 0.000 0.208 117 L C 2.509 179.255 176.870 -0.207 0.000 1.077 117 L CA 1.568 56.197 54.840 -0.352 0.000 0.747 117 L CB -0.242 41.623 42.059 -0.323 0.000 0.896 117 L HN 0.291 nan 8.230 nan 0.000 0.432 118 K N -0.461 119.842 120.400 -0.161 0.000 2.097 118 K HA -0.091 4.230 4.320 0.001 0.000 0.205 118 K C 2.016 178.552 176.600 -0.106 0.000 1.050 118 K CA 1.122 57.352 56.287 -0.095 0.000 0.938 118 K CB -0.191 32.280 32.500 -0.047 0.000 0.718 118 K HN 0.381 nan 8.250 nan 0.000 0.442 119 A N 0.869 123.591 122.820 -0.164 0.000 2.070 119 A HA -0.086 4.235 4.320 0.001 0.000 0.220 119 A C 1.724 179.227 177.584 -0.134 0.000 1.159 119 A CA 1.164 53.114 52.037 -0.145 0.000 0.656 119 A CB -0.141 18.723 19.000 -0.226 0.000 0.800 119 A HN 0.136 nan 8.150 nan 0.000 0.453 120 M N -0.340 119.162 119.600 -0.163 0.000 2.493 120 M HA 0.133 4.614 4.480 0.001 0.000 0.244 120 M C 1.645 177.892 176.300 -0.088 0.000 1.182 120 M CA 0.315 55.539 55.300 -0.126 0.000 0.981 120 M CB -1.565 30.942 32.600 -0.155 0.000 1.551 120 M HN 0.548 nan 8.290 nan 0.000 0.476 121 R N 2.220 122.675 120.500 -0.075 0.000 0.855 121 R HA 0.135 4.476 4.340 0.001 0.000 0.046 121 R C -1.757 174.522 176.300 -0.036 0.000 0.423 121 R CA 0.309 56.379 56.100 -0.049 0.000 2.157 121 R CB -2.919 nan 30.300 nan 0.000 0.469 121 R HN 0.275 nan 8.270 nan 0.000 0.801 122 P HA -0.001 nan 4.420 nan 0.000 0.270 122 P C 0.463 177.752 177.300 -0.019 0.000 1.221 122 P CA 0.697 63.787 63.100 -0.018 0.000 0.788 122 P CB 0.039 31.732 31.700 -0.012 0.000 0.904 123 G N 0.275 109.066 108.800 -0.015 0.000 2.848 123 G HA2 -0.110 3.850 3.960 0.001 0.000 0.208 123 G HA3 -0.110 3.850 3.960 0.001 0.000 0.208 123 G C 1.185 176.078 174.900 -0.011 0.000 1.152 123 G CA 0.034 45.125 45.100 -0.014 0.000 0.789 123 G HN 0.435 nan 8.290 nan 0.000 0.531 124 L N 1.993 123.210 121.223 -0.010 0.000 2.056 124 L HA -0.170 4.170 4.340 0.001 0.000 0.245 124 L C 2.355 179.221 176.870 -0.007 0.000 1.099 124 L CA 2.926 57.761 54.840 -0.007 0.000 0.840 124 L CB -0.862 41.194 42.059 -0.006 0.000 0.929 124 L HN 0.232 nan 8.230 nan 0.000 0.440 125 T N -4.713 109.837 114.554 -0.007 0.000 3.313 125 T HA 0.214 4.565 4.350 0.001 0.000 0.263 125 T C 1.063 175.758 174.700 -0.009 0.000 0.983 125 T CA 0.231 62.328 62.100 -0.006 0.000 0.963 125 T CB -0.414 68.453 68.868 -0.002 0.000 1.141 125 T HN 0.414 nan 8.240 nan 0.000 0.526 126 T N 3.132 117.678 114.554 -0.014 0.000 2.635 126 T HA -0.085 4.266 4.350 0.001 0.000 0.267 126 T C -0.696 173.994 174.700 -0.016 0.000 1.040 126 T CA 1.716 63.803 62.100 -0.021 0.000 1.156 126 T CB -1.382 67.470 68.868 -0.026 0.000 0.863 126 T HN 0.390 nan 8.240 nan 0.000 0.430 127 P HA -0.079 nan 4.420 nan 0.000 0.215 127 P C 1.655 178.955 177.300 0.001 0.000 1.157 127 P CA 0.689 63.786 63.100 -0.006 0.000 0.874 127 P CB -0.163 31.535 31.700 -0.004 0.000 0.790 128 L N -0.538 120.687 121.223 0.003 0.000 2.027 128 L HA -0.083 4.258 4.340 0.001 0.000 0.206 128 L C 2.341 179.221 176.870 0.015 0.000 1.074 128 L CA 1.815 56.661 54.840 0.009 0.000 0.745 128 L CB -0.962 41.101 42.059 0.007 0.000 0.898 128 L HN -0.230 nan 8.230 nan 0.000 0.433 129 R N -1.006 119.500 120.500 0.009 0.000 2.091 129 R HA -0.178 4.163 4.340 0.001 0.000 0.238 129 R C 2.180 178.495 176.300 0.025 0.000 1.136 129 R CA 1.691 57.798 56.100 0.013 0.000 0.959 129 R CB -0.665 29.630 30.300 -0.009 0.000 0.856 129 R HN 0.330 nan 8.270 nan 0.000 0.437 130 L N 0.559 121.785 121.223 0.005 0.000 2.056 130 L HA -0.055 4.286 4.340 0.001 0.000 0.207 130 L C 2.226 179.132 176.870 0.060 0.000 1.078 130 L CA 1.922 56.768 54.840 0.011 0.000 0.749 130 L CB -0.690 41.358 42.059 -0.018 0.000 0.901 130 L HN 0.126 nan 8.230 nan 0.000 0.433 131 A N -1.519 121.325 122.820 0.040 0.000 1.908 131 A HA -0.235 4.086 4.320 0.001 0.000 0.218 131 A C 2.282 179.900 177.584 0.056 0.000 1.181 131 A CA 2.459 54.520 52.037 0.041 0.000 0.627 131 A CB -1.274 17.741 19.000 0.025 0.000 0.818 131 A HN 0.511 nan 8.150 nan 0.000 0.445 132 T N -1.520 113.072 114.554 0.062 0.000 2.746 132 T HA -0.157 4.194 4.350 0.001 0.000 0.267 132 T C 1.863 176.625 174.700 0.103 0.000 1.039 132 T CA 1.859 64.000 62.100 0.067 0.000 1.142 132 T CB -0.428 68.477 68.868 0.061 0.000 0.866 132 T HN 0.789 nan 8.240 nan 0.000 0.444 133 H N 0.941 120.029 119.070 0.029 0.000 2.352 133 H HA 0.044 4.600 4.556 0.001 0.000 0.299 133 H C 2.028 177.425 175.328 0.115 0.000 1.097 133 H CA 1.356 57.427 56.048 0.038 0.000 1.311 133 H CB -0.479 29.224 29.762 -0.099 0.000 1.377 133 H HN 0.241 nan 8.280 nan 0.000 0.504 134 L N -0.215 121.074 121.223 0.109 0.000 2.083 134 L HA -0.188 4.153 4.340 0.001 0.000 0.209 134 L C 2.435 179.330 176.870 0.042 0.000 1.083 134 L CA 1.033 55.914 54.840 0.069 0.000 0.752 134 L CB -0.387 41.712 42.059 0.068 0.000 0.899 134 L HN 0.351 nan 8.230 nan 0.000 0.433 135 L N -0.929 120.315 121.223 0.035 0.000 2.201 135 L HA -0.154 4.187 4.340 0.001 0.000 0.212 135 L C 2.237 179.097 176.870 -0.017 0.000 1.105 135 L CA 1.153 55.999 54.840 0.010 0.000 0.775 135 L CB -0.607 41.458 42.059 0.011 0.000 0.913 135 L HN 0.245 nan 8.230 nan 0.000 0.440 136 T N -2.709 111.840 114.554 -0.008 0.000 3.081 136 T HA 0.000 4.351 4.350 0.001 0.000 0.255 136 T C -0.104 174.371 174.700 -0.376 0.000 1.113 136 T CA 0.502 62.526 62.100 -0.126 0.000 1.082 136 T CB -0.119 68.707 68.868 -0.069 0.000 0.939 136 T HN 0.279 nan 8.240 nan 0.000 0.506 137 H N -0.224 118.721 119.070 -0.209 0.000 2.429 137 H HA 0.304 4.860 4.556 0.001 0.000 0.231 137 H C -2.154 173.122 175.328 -0.088 0.000 1.416 137 H CA -2.085 53.857 56.048 -0.176 0.000 1.443 137 H CB 0.774 30.358 29.762 -0.296 0.000 1.591 137 H HN 0.002 nan 8.280 nan 0.000 0.507 138 P HA -0.246 nan 4.420 nan 0.000 0.217 138 P C 1.457 178.771 177.300 0.022 0.000 1.162 138 P CA 1.675 64.778 63.100 0.005 0.000 0.901 138 P CB 0.421 32.111 31.700 -0.017 0.000 0.793 139 R N -1.193 119.323 120.500 0.026 0.000 2.103 139 R HA -0.170 4.171 4.340 0.001 0.000 0.242 139 R C 2.256 178.583 176.300 0.044 0.000 1.142 139 R CA 1.321 57.441 56.100 0.033 0.000 0.960 139 R CB -1.400 28.922 30.300 0.037 0.000 0.858 139 R HN 0.174 nan 8.270 nan 0.000 0.439 140 L N 0.869 122.131 121.223 0.066 0.000 2.046 140 L HA -0.116 4.225 4.340 0.001 0.000 0.208 140 L C 1.986 178.886 176.870 0.049 0.000 1.077 140 L CA 1.430 56.310 54.840 0.067 0.000 0.747 140 L CB -0.482 41.636 42.059 0.098 0.000 0.896 140 L HN 0.128 nan 8.230 nan 0.000 0.432 141 L N -0.222 121.029 121.223 0.047 0.000 2.265 141 L HA 0.024 4.365 4.340 0.001 0.000 0.215 141 L C 2.001 178.885 176.870 0.022 0.000 1.117 141 L CA 1.718 56.578 54.840 0.033 0.000 0.782 141 L CB -1.101 40.975 42.059 0.029 0.000 0.914 141 L HN 0.327 nan 8.230 nan 0.000 0.441 142 G N -1.917 106.896 108.800 0.022 0.000 3.141 142 G HA2 0.329 4.289 3.960 0.001 0.000 0.218 142 G HA3 0.329 4.289 3.960 0.001 0.000 0.218 142 G C 0.765 175.673 174.900 0.014 0.000 1.170 142 G CA 0.363 45.472 45.100 0.015 0.000 0.769 142 G HN 0.491 nan 8.290 nan 0.000 0.546 143 A N 0.078 122.908 122.820 0.016 0.000 2.610 143 A HA 0.490 4.811 4.320 0.001 0.000 0.290 143 A C 1.605 179.194 177.584 0.007 0.000 1.001 143 A CA -0.343 51.700 52.037 0.011 0.000 1.004 143 A CB -0.087 18.921 19.000 0.014 0.000 1.220 143 A HN 0.180 nan 8.150 nan 0.000 0.507 144 L N -0.346 120.882 121.223 0.007 0.000 2.051 144 L HA -0.178 4.163 4.340 0.001 0.000 0.214 144 L C -0.546 176.321 176.870 -0.006 0.000 1.076 144 L CA 1.812 56.654 54.840 0.003 0.000 0.758 144 L CB -1.505 40.555 42.059 0.003 0.000 0.890 144 L HN 0.254 nan 8.230 nan 0.000 0.433 145 P HA -0.170 nan 4.420 nan 0.000 0.218 145 P C 1.885 179.171 177.300 -0.023 0.000 1.148 145 P CA 1.270 64.359 63.100 -0.018 0.000 0.822 145 P CB 0.064 31.754 31.700 -0.017 0.000 0.784 146 L N -1.894 119.319 121.223 -0.016 0.000 2.156 146 L HA -0.114 4.227 4.340 0.001 0.000 0.208 146 L C 2.236 179.100 176.870 -0.010 0.000 1.095 146 L CA 0.733 55.563 54.840 -0.017 0.000 0.770 146 L CB -0.790 41.261 42.059 -0.014 0.000 0.914 146 L HN 0.018 nan 8.230 nan 0.000 0.439 147 L N -0.090 121.129 121.223 -0.006 0.000 2.141 147 L HA -0.139 4.202 4.340 0.001 0.000 0.209 147 L C 2.734 179.596 176.870 -0.013 0.000 1.094 147 L CA 1.493 56.331 54.840 -0.004 0.000 0.763 147 L CB -0.619 41.437 42.059 -0.005 0.000 0.908 147 L HN 0.124 nan 8.230 nan 0.000 0.437 148 R N 0.071 120.558 120.500 -0.022 0.000 2.066 148 R HA -0.187 4.154 4.340 0.001 0.000 0.232 148 R C 2.160 178.430 176.300 -0.051 0.000 1.131 148 R CA 1.902 57.982 56.100 -0.033 0.000 0.955 148 R CB -0.481 29.797 30.300 -0.037 0.000 0.851 148 R HN 0.586 nan 8.270 nan 0.000 0.432 149 E N -0.114 120.049 120.200 -0.061 0.000 2.118 149 E HA -0.173 4.178 4.350 0.001 0.000 0.195 149 E C 1.650 178.212 176.600 -0.062 0.000 0.992 149 E CA 1.351 57.694 56.400 -0.094 0.000 0.804 149 E CB -0.089 29.566 29.700 -0.075 0.000 0.741 149 E HN 0.435 nan 8.360 nan 0.000 0.458 150 A N 0.794 123.607 122.820 -0.013 0.000 2.067 150 A HA -0.107 4.214 4.320 0.001 0.000 0.219 150 A C 1.634 179.237 177.584 0.031 0.000 1.158 150 A CA 1.065 53.120 52.037 0.029 0.000 0.661 150 A CB -0.154 18.874 19.000 0.048 0.000 0.801 150 A HN 0.243 nan 8.150 nan 0.000 0.452 151 N N -0.310 118.394 118.700 0.007 0.000 2.251 151 N HA 0.084 4.825 4.740 0.001 0.000 0.217 151 N C -0.059 175.460 175.510 0.015 0.000 1.124 151 N CA -0.086 52.973 53.050 0.016 0.000 0.843 151 N CB 0.366 38.856 38.487 0.005 0.000 1.024 151 N HN 0.460 nan 8.380 nan 0.000 0.501 152 R N 0.559 121.055 120.500 -0.008 0.000 2.827 152 R HA 0.167 4.508 4.340 0.001 0.000 0.269 152 R C 0.269 176.639 176.300 0.117 0.000 1.048 152 R CA 0.161 56.260 56.100 -0.002 0.000 1.173 152 R CB 0.842 31.027 30.300 -0.192 0.000 1.070 152 R HN -0.040 nan 8.270 nan 0.000 0.498 153 I N 4.259 124.930 120.570 0.167 0.000 2.306 153 I HA 0.217 4.388 4.170 0.001 0.000 0.288 153 I C -1.942 174.333 176.117 0.263 0.000 1.036 153 I CA -2.867 58.545 61.300 0.187 0.000 1.221 153 I CB 0.779 38.873 38.000 0.157 0.000 1.385 153 I HN 0.336 nan 8.210 nan 0.000 0.472 154 P HA 0.170 nan 4.420 nan 0.000 0.277 154 P C 0.391 177.697 177.300 0.010 0.000 1.240 154 P CA -0.310 62.788 63.100 -0.004 0.000 0.798 154 P CB 1.630 33.275 31.700 -0.092 0.000 0.979 155 A N 1.677 124.449 122.820 -0.080 0.000 2.119 155 A HA 0.103 4.424 4.320 0.001 0.000 0.217 155 A C 1.066 178.670 177.584 0.034 0.000 1.153 155 A CA 1.159 53.215 52.037 0.031 0.000 0.692 155 A CB -0.429 18.537 19.000 -0.057 0.000 0.799 155 A HN 0.652 nan 8.150 nan 0.000 0.458 156 S N -3.770 111.859 115.700 -0.117 0.000 2.552 156 S HA 0.440 4.911 4.470 0.001 0.000 0.272 156 S C 0.015 174.490 174.600 -0.209 0.000 1.150 156 S CA -0.583 57.510 58.200 -0.179 0.000 0.849 156 S CB 0.093 63.226 63.200 -0.111 0.000 1.113 156 S HN 0.236 nan 8.310 nan 0.000 0.458 157 Y N 1.866 121.999 120.300 -0.278 0.000 2.403 157 Y HA -0.028 4.523 4.550 0.001 0.000 0.291 157 Y C 2.415 178.199 175.900 -0.193 0.000 1.143 157 Y CA 1.163 59.035 58.100 -0.380 0.000 1.257 157 Y CB 0.065 37.902 38.460 -1.039 0.000 0.984 157 Y HN 0.786 nan 8.280 nan 0.000 0.550 158 A N -0.735 122.076 122.820 -0.014 0.000 2.251 158 A HA -0.026 4.295 4.320 0.001 0.000 0.209 158 A C 1.515 179.102 177.584 0.006 0.000 1.187 158 A CA 1.214 53.326 52.037 0.124 0.000 0.823 158 A CB -0.646 18.346 19.000 -0.013 0.000 0.846 158 A HN 0.328 nan 8.150 nan 0.000 0.486 159 T N -3.466 111.066 114.554 -0.036 0.000 3.308 159 T HA 0.436 4.787 4.350 0.001 0.000 0.270 159 T C -0.001 174.570 174.700 -0.216 0.000 0.992 159 T CA 0.246 62.255 62.100 -0.152 0.000 0.931 159 T CB -0.092 68.643 68.868 -0.222 0.000 1.142 159 T HN 0.123 nan 8.240 nan 0.000 0.525 160 T N 1.184 115.723 114.554 -0.026 0.000 2.843 160 T HA 0.503 4.854 4.350 0.001 0.000 0.302 160 T C -1.797 172.920 174.700 0.028 0.000 1.232 160 T CA -0.775 61.309 62.100 -0.026 0.000 1.009 160 T CB 2.077 70.915 68.868 -0.050 0.000 1.254 160 T HN 0.568 nan 8.240 nan 0.000 0.504 161 E N 1.266 121.434 120.200 -0.054 0.000 2.222 161 E HA 0.633 4.983 4.350 0.001 0.000 0.267 161 E C -1.492 174.827 176.600 -0.468 0.000 0.963 161 E CA -0.789 55.587 56.400 -0.041 0.000 0.837 161 E CB 1.385 31.116 29.700 0.052 0.000 1.183 161 E HN 0.531 nan 8.360 nan 0.000 0.403 162 Y N -0.374 119.821 120.300 -0.176 0.000 2.536 162 Y HA 0.401 4.952 4.550 0.001 0.000 0.347 162 Y C -0.120 175.490 175.900 -0.483 0.000 1.000 162 Y CA -0.921 57.022 58.100 -0.262 0.000 1.051 162 Y CB 1.900 40.287 38.460 -0.122 0.000 1.259 162 Y HN 0.471 nan 8.280 nan 0.000 0.468 163 H N -0.010 119.208 119.070 0.246 0.000 2.679 163 H HA 0.308 4.865 4.556 0.001 0.000 0.360 163 H C 0.444 175.806 175.328 0.057 0.000 1.105 163 H CA -0.542 55.593 56.048 0.145 0.000 1.196 163 H CB 2.182 32.032 29.762 0.147 0.000 1.636 163 H HN 0.958 nan 8.280 nan 0.000 0.531 164 G N 1.398 110.269 108.800 0.118 0.000 2.623 164 G HA2 0.032 3.993 3.960 0.001 0.000 0.214 164 G HA3 0.032 3.993 3.960 0.001 0.000 0.214 164 G C 1.182 176.047 174.900 -0.059 0.000 1.138 164 G CA 0.395 45.565 45.100 0.118 0.000 0.794 164 G HN 0.737 nan 8.290 nan 0.000 0.535 165 L N -1.068 120.061 121.223 -0.157 0.000 3.530 165 L HA -0.261 4.080 4.340 0.001 0.000 0.357 165 L C 0.666 177.295 176.870 -0.402 0.000 2.051 165 L CA 1.678 56.326 54.840 -0.320 0.000 2.804 165 L CB -1.704 40.127 42.059 -0.381 0.000 1.640 165 L HN 0.351 nan 8.230 nan 0.000 0.757 166 H N 0.631 119.623 119.070 -0.129 0.000 2.615 166 H HA 0.579 5.136 4.556 0.002 0.000 0.363 166 H C 0.441 175.573 175.328 -0.327 0.000 1.148 166 H CA 0.258 56.156 56.048 -0.250 0.000 1.401 166 H CB 0.835 30.389 29.762 -0.347 0.000 1.461 166 H HN 0.393 nan 8.280 nan 0.000 0.588 167 A N 2.669 125.396 122.820 -0.154 0.000 2.327 167 A HA 0.526 4.847 4.320 0.001 0.000 0.283 167 A C -0.844 176.644 177.584 -0.159 0.000 1.127 167 A CA -0.248 51.790 52.037 0.002 0.000 0.810 167 A CB 0.026 19.219 19.000 0.321 0.000 1.066 167 A HN 0.482 nan 8.150 nan 0.000 0.492 168 F N 0.075 120.070 119.950 0.075 0.000 2.563 168 F HA 0.541 5.069 4.527 0.001 0.000 0.316 168 F C 0.526 176.368 175.800 0.071 0.000 1.076 168 F CA -0.496 57.575 58.000 0.119 0.000 0.921 168 F CB 2.145 41.236 39.000 0.152 0.000 1.209 168 F HN 0.639 nan 8.300 nan 0.000 0.462 169 R N 2.114 122.678 120.500 0.107 0.000 2.202 169 R HA 0.272 4.612 4.340 0.001 0.000 0.334 169 R C -1.717 174.707 176.300 0.208 0.000 1.036 169 R CA -0.407 55.503 56.100 -0.317 0.000 0.878 169 R CB 0.476 30.433 30.300 -0.573 0.000 1.067 169 R HN 0.559 nan 8.270 nan 0.000 0.457 170 W N 6.013 127.240 121.300 -0.123 0.000 2.391 170 W HA 0.370 5.031 4.660 0.001 0.000 0.311 170 W C -0.763 175.715 176.519 -0.069 0.000 1.087 170 W CA -0.738 56.586 57.345 -0.035 0.000 1.209 170 W CB 0.832 30.300 29.460 0.013 0.000 1.273 170 W HN 0.388 nan 8.180 nan 0.000 0.482 171 I N 3.415 124.031 120.570 0.077 0.000 2.406 171 I HA 0.554 4.724 4.170 0.001 0.000 0.290 171 I C 0.489 176.600 176.117 -0.010 0.000 0.999 171 I CA -0.763 60.551 61.300 0.022 0.000 1.124 171 I CB 1.061 39.059 38.000 -0.004 0.000 1.289 171 I HN 0.407 nan 8.210 nan 0.000 0.441 172 A N 4.093 126.917 122.820 0.006 0.000 2.242 172 A HA 0.805 5.126 4.320 0.001 0.000 0.304 172 A C 1.377 178.952 177.584 -0.017 0.000 1.100 172 A CA 0.096 52.126 52.037 -0.012 0.000 0.860 172 A CB 0.417 19.422 19.000 0.009 0.000 1.168 172 A HN 0.880 nan 8.150 nan 0.000 0.503 173 A N -0.028 122.779 122.820 -0.022 0.000 2.024 173 A HA -0.133 4.188 4.320 0.001 0.000 0.220 173 A C 1.295 178.873 177.584 -0.009 0.000 1.164 173 A CA 2.104 54.130 52.037 -0.019 0.000 0.643 173 A CB -0.725 18.263 19.000 -0.021 0.000 0.806 173 A HN 0.863 nan 8.150 nan 0.000 0.451 174 D N -2.168 118.230 120.400 -0.003 0.000 2.349 174 D HA 0.255 4.895 4.640 0.001 0.000 0.224 174 D C 1.203 177.506 176.300 0.005 0.000 1.029 174 D CA 0.937 54.938 54.000 0.002 0.000 0.879 174 D CB -0.646 40.157 40.800 0.005 0.000 0.906 174 D HN 0.761 nan 8.370 nan 0.000 0.528 175 G N 0.192 108.994 108.800 0.004 0.000 2.199 175 G HA2 -0.305 3.656 3.960 0.001 0.000 0.254 175 G HA3 -0.305 3.656 3.960 0.001 0.000 0.254 175 G C 0.451 175.358 174.900 0.013 0.000 0.982 175 G CA 0.477 45.581 45.100 0.006 0.000 0.632 175 G HN 0.853 nan 8.290 nan 0.000 0.529 176 S N -0.110 115.600 115.700 0.017 0.000 2.593 176 S HA 0.808 5.279 4.470 0.001 0.000 0.269 176 S C 0.225 174.843 174.600 0.029 0.000 1.334 176 S CA 0.788 59.003 58.200 0.025 0.000 1.015 176 S CB 2.133 65.351 63.200 0.029 0.000 0.912 176 S HN 2.059 nan 8.310 nan 0.000 0.541 177 A N 1.606 124.445 122.820 0.032 0.000 2.572 177 A HA 0.885 5.206 4.320 0.001 0.000 0.295 177 A C -0.680 176.920 177.584 0.028 0.000 1.072 177 A CA -1.133 50.915 52.037 0.019 0.000 0.691 177 A CB 1.508 20.492 19.000 -0.026 0.000 1.291 177 A HN 1.118 nan 8.150 nan 0.000 0.404 178 R N 0.488 120.993 120.500 0.009 0.000 2.643 178 R HA 0.562 4.903 4.340 0.001 0.000 0.269 178 R C -2.245 174.038 176.300 -0.029 0.000 1.037 178 R CA -0.547 55.581 56.100 0.047 0.000 0.894 178 R CB 0.319 30.665 30.300 0.076 0.000 1.238 178 R HN 0.430 nan 8.270 nan 0.000 0.459 179 F N 1.237 121.225 119.950 0.064 0.000 2.394 179 F HA 0.528 5.055 4.527 0.001 0.000 0.340 179 F C 0.767 176.640 175.800 0.121 0.000 1.105 179 F CA -0.170 57.892 58.000 0.104 0.000 1.124 179 F CB 1.930 40.995 39.000 0.109 0.000 1.145 179 F HN 0.437 nan 8.300 nan 0.000 0.505 180 V N 1.099 121.142 119.914 0.214 0.000 3.078 180 V HA 0.710 4.831 4.120 0.001 0.000 0.311 180 V C -0.835 175.273 176.094 0.023 0.000 1.138 180 V CA -1.225 61.134 62.300 0.098 0.000 1.007 180 V CB 2.243 33.841 31.823 -0.375 0.000 1.045 180 V HN 0.743 nan 8.190 nan 0.000 0.432 181 R N 1.532 122.005 120.500 -0.044 0.000 2.637 181 R HA 0.586 4.927 4.340 0.001 0.000 0.291 181 R C -1.390 174.807 176.300 -0.171 0.000 0.963 181 R CA -0.572 55.346 56.100 -0.303 0.000 0.901 181 R CB 2.203 32.159 30.300 -0.574 0.000 1.160 181 R HN 0.851 nan 8.270 nan 0.000 0.457 182 Y N 2.222 122.433 120.300 -0.150 0.000 2.299 182 Y HA 0.273 4.823 4.550 0.001 0.000 0.326 182 Y C 0.492 176.205 175.900 -0.311 0.000 1.164 182 Y CA -0.715 57.373 58.100 -0.021 0.000 1.234 182 Y CB 1.162 39.706 38.460 0.140 0.000 1.219 182 Y HN 0.294 nan 8.280 nan 0.000 0.497 183 H N 4.166 123.522 119.070 0.475 0.000 2.934 183 H HA 0.336 4.893 4.556 0.002 0.000 0.340 183 H C -1.250 174.259 175.328 0.301 0.000 1.008 183 H CA -0.749 55.502 56.048 0.339 0.000 1.317 183 H CB 1.892 31.863 29.762 0.349 0.000 1.670 183 H HN 0.589 nan 8.280 nan 0.000 0.516 184 L N 3.884 125.279 121.223 0.287 0.000 2.277 184 L HA 0.331 4.672 4.340 0.001 0.000 0.284 184 L C 0.252 177.410 176.870 0.479 0.000 1.028 184 L CA -1.087 53.939 54.840 0.311 0.000 0.835 184 L CB 1.316 43.419 42.059 0.074 0.000 1.215 184 L HN 0.316 nan 8.230 nan 0.000 0.425 185 V N 2.363 122.551 119.914 0.458 0.000 2.483 185 V HA 0.682 4.803 4.120 0.001 0.000 0.295 185 V C -2.397 173.784 176.094 0.144 0.000 1.035 185 V CA -2.240 60.255 62.300 0.325 0.000 0.896 185 V CB 1.349 33.297 31.823 0.210 0.000 0.986 185 V HN 0.449 nan 8.190 nan 0.000 0.447 186 P HA 0.209 nan 4.420 nan 0.000 0.275 186 P C 0.673 177.791 177.300 -0.303 0.000 1.228 186 P CA 0.175 62.867 63.100 -0.681 0.000 0.786 186 P CB 1.456 32.796 31.700 -0.601 0.000 0.927 187 T N -1.400 112.975 114.554 -0.298 0.000 3.067 187 T HA 0.214 4.565 4.350 0.001 0.000 0.257 187 T C 1.002 175.625 174.700 -0.127 0.000 1.105 187 T CA 0.053 62.071 62.100 -0.137 0.000 1.104 187 T CB -0.311 68.505 68.868 -0.086 0.000 0.925 187 T HN 0.510 nan 8.240 nan 0.000 0.498 188 A N 1.390 124.100 122.820 -0.182 0.000 2.351 188 A HA 0.762 5.083 4.320 0.001 0.000 0.257 188 A C 0.737 178.253 177.584 -0.114 0.000 1.087 188 A CA -0.365 51.592 52.037 -0.133 0.000 0.798 188 A CB -0.121 18.790 19.000 -0.147 0.000 1.033 188 A HN 0.755 nan 8.150 nan 0.000 0.488 189 A N 1.621 124.393 122.820 -0.080 0.000 2.511 189 A HA 0.353 4.674 4.320 0.001 0.000 0.242 189 A C 0.390 177.921 177.584 -0.087 0.000 1.069 189 A CA -0.100 51.900 52.037 -0.061 0.000 0.763 189 A CB -0.229 18.745 19.000 -0.042 0.000 1.001 189 A HN 0.833 nan 8.150 nan 0.000 0.498 190 E N 0.767 120.929 120.200 -0.064 0.000 2.413 190 E HA 0.214 4.565 4.350 0.001 0.000 0.263 190 E C -0.137 176.351 176.600 -0.187 0.000 1.015 190 E CA 0.415 56.745 56.400 -0.117 0.000 0.916 190 E CB 0.608 30.336 29.700 0.046 0.000 0.947 190 E HN 0.673 nan 8.360 nan 0.000 0.440 191 E N 2.505 122.421 120.200 -0.473 0.000 2.321 191 E HA 0.274 4.624 4.350 0.001 0.000 0.281 191 E C -1.782 174.391 176.600 -0.712 0.000 0.910 191 E CA -0.453 55.720 56.400 -0.378 0.000 0.770 191 E CB 1.009 30.588 29.700 -0.202 0.000 1.225 191 E HN 0.357 nan 8.360 nan 0.000 0.417 192 Y N 1.711 122.010 120.300 -0.001 0.000 2.602 192 Y HA 0.528 5.078 4.550 0.001 0.000 0.342 192 Y C -0.247 175.651 175.900 -0.003 0.000 1.029 192 Y CA -0.915 57.187 58.100 0.003 0.000 1.080 192 Y CB 1.532 39.993 38.460 0.001 0.000 1.284 192 Y HN 0.333 nan 8.280 nan 0.000 0.485 193 L N 1.452 122.766 121.223 0.152 0.000 2.331 193 L HA 0.591 4.932 4.340 0.001 0.000 0.275 193 L C 0.064 176.966 176.870 0.054 0.000 1.022 193 L CA -0.992 53.881 54.840 0.056 0.000 0.812 193 L CB 1.863 43.917 42.059 -0.009 0.000 1.257 193 L HN 0.761 nan 8.230 nan 0.000 0.435 194 S N 0.717 116.426 115.700 0.016 0.000 2.614 194 S HA 0.334 4.805 4.470 0.001 0.000 0.265 194 S C 1.098 175.695 174.600 -0.004 0.000 1.303 194 S CA -0.116 58.089 58.200 0.008 0.000 1.000 194 S CB 1.535 64.733 63.200 -0.004 0.000 0.935 194 S HN 0.720 nan 8.310 nan 0.000 0.551 195 A N 1.384 124.202 122.820 -0.003 0.000 1.940 195 A HA -0.081 4.240 4.320 0.001 0.000 0.219 195 A C 2.459 180.031 177.584 -0.019 0.000 1.176 195 A CA 2.124 54.157 52.037 -0.006 0.000 0.631 195 A CB -1.589 17.408 19.000 -0.005 0.000 0.814 195 A HN 0.968 nan 8.150 nan 0.000 0.446 196 S N -0.098 115.589 115.700 -0.022 0.000 2.351 196 S HA -0.216 4.255 4.470 0.001 0.000 0.220 196 S C 1.682 176.253 174.600 -0.049 0.000 1.035 196 S CA 1.934 60.116 58.200 -0.030 0.000 1.031 196 S CB -0.552 62.633 63.200 -0.026 0.000 0.928 196 S HN 0.580 nan 8.310 nan 0.000 0.433 197 D N 1.383 121.748 120.400 -0.059 0.000 2.144 197 D HA 0.051 4.692 4.640 0.001 0.000 0.199 197 D C 2.190 178.403 176.300 -0.146 0.000 0.984 197 D CA 1.292 55.235 54.000 -0.096 0.000 0.834 197 D CB -0.668 40.076 40.800 -0.094 0.000 0.955 197 D HN 0.489 nan 8.370 nan 0.000 0.465 198 A N 0.772 123.520 122.820 -0.120 0.000 1.969 198 A HA -0.120 4.201 4.320 0.001 0.000 0.218 198 A C 2.426 179.948 177.584 -0.103 0.000 1.169 198 A CA 2.355 54.307 52.037 -0.141 0.000 0.635 198 A CB -0.905 18.074 19.000 -0.034 0.000 0.810 198 A HN 0.263 nan 8.150 nan 0.000 0.445 199 R N -0.646 119.816 120.500 -0.064 0.000 2.091 199 R HA -0.052 4.288 4.340 0.001 0.000 0.238 199 R C 2.360 178.629 176.300 -0.051 0.000 1.136 199 R CA 2.119 58.195 56.100 -0.040 0.000 0.959 199 R CB -2.018 28.264 30.300 -0.030 0.000 0.856 199 R HN 0.764 nan 8.270 nan 0.000 0.437 200 G N 0.746 109.499 108.800 -0.078 0.000 2.920 200 G HA2 0.054 4.014 3.960 0.001 0.000 0.208 200 G HA3 0.054 4.014 3.960 0.001 0.000 0.208 200 G C 0.382 175.224 174.900 -0.097 0.000 1.159 200 G CA -0.309 44.746 45.100 -0.074 0.000 0.784 200 G HN 0.388 nan 8.290 nan 0.000 0.535 201 K N 1.439 121.743 120.400 -0.160 0.000 2.258 201 K HA 0.089 4.410 4.320 0.001 0.000 0.264 201 K C -0.015 176.572 176.600 -0.021 0.000 1.007 201 K CA -0.423 55.738 56.287 -0.210 0.000 0.941 201 K CB 0.926 33.055 32.500 -0.618 0.000 0.966 201 K HN 0.182 nan 8.250 nan 0.000 0.480 202 D N 2.014 122.444 120.400 0.050 0.000 2.382 202 D HA -0.000 4.641 4.640 0.001 0.000 0.240 202 D C -1.623 174.787 176.300 0.184 0.000 1.146 202 D CA -1.443 52.620 54.000 0.105 0.000 0.897 202 D CB 1.002 41.868 40.800 0.110 0.000 1.197 202 D HN 0.056 nan 8.370 nan 0.000 0.432 203 P HA -0.095 nan 4.420 nan 0.000 0.216 203 P C -0.227 177.134 177.300 0.103 0.000 1.150 203 P CA 1.201 64.368 63.100 0.112 0.000 0.843 203 P CB 0.225 31.965 31.700 0.067 0.000 0.787 204 D N -1.557 118.898 120.400 0.091 0.000 2.894 204 D HA 0.086 4.727 4.640 0.001 0.000 0.273 204 D C 0.960 177.272 176.300 0.020 0.000 1.328 204 D CA -0.352 53.666 54.000 0.029 0.000 0.845 204 D CB -0.660 40.164 40.800 0.040 0.000 1.072 204 D HN 0.241 nan 8.370 nan 0.000 0.484 205 F N -0.279 119.665 119.950 -0.010 0.000 2.269 205 F HA -0.054 4.474 4.527 0.002 0.000 0.301 205 F C 1.480 177.253 175.800 -0.046 0.000 1.082 205 F CA 0.696 58.681 58.000 -0.024 0.000 1.360 205 F CB -0.445 38.532 39.000 -0.038 0.000 1.041 205 F HN -0.058 nan 8.300 nan 0.000 0.512 206 L N 0.794 121.450 121.223 -0.945 0.000 2.093 206 L HA -0.129 4.212 4.340 0.001 0.000 0.208 206 L C 2.655 179.393 176.870 -0.220 0.000 1.085 206 L CA 1.732 56.094 54.840 -0.796 0.000 0.755 206 L CB -1.037 40.317 42.059 -1.175 0.000 0.904 206 L HN 0.407 nan 8.230 nan 0.000 0.435 207 T N -4.520 110.008 114.554 -0.043 0.000 2.985 207 T HA -0.085 4.266 4.350 0.001 0.000 0.266 207 T C 1.395 176.154 174.700 0.100 0.000 1.076 207 T CA 0.700 62.879 62.100 0.131 0.000 1.135 207 T CB -0.190 68.772 68.868 0.156 0.000 0.890 207 T HN 0.199 nan 8.240 nan 0.000 0.480 208 D N 1.280 121.716 120.400 0.060 0.000 2.123 208 D HA -0.079 4.561 4.640 0.001 0.000 0.200 208 D C 2.207 178.548 176.300 0.069 0.000 0.976 208 D CA 0.826 54.871 54.000 0.075 0.000 0.831 208 D CB -0.246 40.605 40.800 0.085 0.000 0.974 208 D HN 0.345 nan 8.370 nan 0.000 0.469 209 E N 0.939 121.173 120.200 0.057 0.000 2.077 209 E HA -0.155 4.196 4.350 0.001 0.000 0.193 209 E C 2.138 178.748 176.600 0.017 0.000 0.989 209 E CA 0.443 56.870 56.400 0.044 0.000 0.800 209 E CB -0.212 29.517 29.700 0.048 0.000 0.746 209 E HN 0.153 nan 8.360 nan 0.000 0.452 210 L N 0.813 122.040 121.223 0.008 0.000 2.093 210 L HA -0.017 4.324 4.340 0.001 0.000 0.208 210 L C 2.308 179.208 176.870 0.050 0.000 1.085 210 L CA 2.027 56.858 54.840 -0.014 0.000 0.755 210 L CB -0.980 41.043 42.059 -0.060 0.000 0.904 210 L HN 0.111 nan 8.230 nan 0.000 0.435 211 A N -0.553 122.333 122.820 0.110 0.000 1.877 211 A HA -0.087 4.233 4.320 0.001 0.000 0.216 211 A C 2.441 180.072 177.584 0.079 0.000 1.186 211 A CA 1.766 53.879 52.037 0.127 0.000 0.620 211 A CB -1.086 17.986 19.000 0.120 0.000 0.822 211 A HN 0.521 nan 8.150 nan 0.000 0.443 212 A N -0.448 122.407 122.820 0.058 0.000 1.930 212 A HA -0.124 4.197 4.320 0.001 0.000 0.217 212 A C 2.239 179.842 177.584 0.031 0.000 1.175 212 A CA 1.652 53.715 52.037 0.042 0.000 0.627 212 A CB -0.471 18.551 19.000 0.036 0.000 0.815 212 A HN 0.563 nan 8.150 nan 0.000 0.443 213 R N -0.290 120.223 120.500 0.023 0.000 2.073 213 R HA -0.049 4.292 4.340 0.001 0.000 0.234 213 R C 1.901 178.211 176.300 0.017 0.000 1.134 213 R CA 1.570 57.675 56.100 0.008 0.000 0.952 213 R CB -0.397 29.895 30.300 -0.014 0.000 0.850 213 R HN 0.501 nan 8.270 nan 0.000 0.433 214 L N 0.632 121.873 121.223 0.031 0.000 2.141 214 L HA -0.162 4.179 4.340 0.001 0.000 0.209 214 L C 2.616 179.515 176.870 0.049 0.000 1.094 214 L CA 0.861 55.729 54.840 0.048 0.000 0.763 214 L CB -0.384 41.723 42.059 0.081 0.000 0.908 214 L HN 0.272 nan 8.230 nan 0.000 0.437 215 Q N -0.296 119.533 119.800 0.048 0.000 2.170 215 Q HA -0.246 4.094 4.340 0.001 0.000 0.203 215 Q C 1.666 177.684 176.000 0.031 0.000 0.976 215 Q CA 1.643 57.470 55.803 0.041 0.000 0.858 215 Q CB -0.239 28.523 28.738 0.039 0.000 0.907 215 Q HN 0.491 nan 8.270 nan 0.000 0.433 216 D N -0.716 119.700 120.400 0.025 0.000 2.234 216 D HA 0.049 4.690 4.640 0.001 0.000 0.205 216 D C 0.360 176.671 176.300 0.018 0.000 0.962 216 D CA 1.048 55.059 54.000 0.018 0.000 0.855 216 D CB 0.373 41.180 40.800 0.012 0.000 0.951 216 D HN 0.257 nan 8.370 nan 0.000 0.500 217 G N -1.007 107.806 108.800 0.022 0.000 2.328 217 G HA2 0.229 4.190 3.960 0.001 0.000 0.299 217 G HA3 0.229 4.190 3.960 0.001 0.000 0.299 217 G C -2.957 171.960 174.900 0.029 0.000 1.435 217 G CA -0.901 44.213 45.100 0.023 0.000 0.865 217 G HN -0.091 nan 8.290 nan 0.000 0.601 218 P HA 0.409 nan 4.420 nan 0.000 0.269 218 P C -0.275 177.050 177.300 0.042 0.000 1.215 218 P CA -0.129 62.999 63.100 0.046 0.000 0.780 218 P CB 1.472 33.203 31.700 0.050 0.000 0.898 219 V N 4.040 123.993 119.914 0.065 0.000 2.483 219 V HA 0.383 4.504 4.120 0.001 0.000 0.295 219 V C 0.763 176.928 176.094 0.120 0.000 1.035 219 V CA -0.490 61.853 62.300 0.073 0.000 0.896 219 V CB 1.147 33.036 31.823 0.111 0.000 0.986 219 V HN 0.507 nan 8.190 nan 0.000 0.447 220 R N 3.519 124.047 120.500 0.048 0.000 2.670 220 R HA 0.670 5.011 4.340 0.001 0.000 0.289 220 R C -1.732 174.554 176.300 -0.024 0.000 0.965 220 R CA -0.487 55.663 56.100 0.082 0.000 0.899 220 R CB 2.256 32.578 30.300 0.038 0.000 1.173 220 R HN 0.530 nan 8.270 nan 0.000 0.456 221 F N 0.803 120.829 119.950 0.127 0.000 2.539 221 F HA 0.264 4.792 4.527 0.002 0.000 0.318 221 F C -0.270 175.645 175.800 0.193 0.000 1.135 221 F CA -0.811 57.280 58.000 0.151 0.000 0.915 221 F CB 2.018 41.101 39.000 0.138 0.000 1.176 221 F HN 0.289 nan 8.300 nan 0.000 0.440 222 D N 3.413 124.006 120.400 0.322 0.000 2.225 222 D HA 0.140 4.781 4.640 0.001 0.000 0.248 222 D C -0.683 175.893 176.300 0.460 0.000 1.096 222 D CA 0.024 54.223 54.000 0.333 0.000 0.863 222 D CB 1.280 42.213 40.800 0.222 0.000 1.156 222 D HN 0.409 nan 8.370 nan 0.000 0.450 223 F N 3.211 123.351 119.950 0.317 0.000 2.390 223 F HA 0.305 4.833 4.527 0.001 0.000 0.361 223 F C 0.287 176.238 175.800 0.252 0.000 1.124 223 F CA -0.784 57.394 58.000 0.296 0.000 1.149 223 F CB 0.427 39.648 39.000 0.369 0.000 1.160 223 F HN 0.019 nan 8.300 nan 0.000 0.501 224 R N 4.747 125.617 120.500 0.616 0.000 2.664 224 R HA 0.590 4.930 4.340 0.001 0.000 0.286 224 R C -1.130 175.369 176.300 0.332 0.000 0.967 224 R CA -1.035 55.273 56.100 0.347 0.000 0.933 224 R CB 2.497 32.994 30.300 0.329 0.000 1.146 224 R HN 0.506 nan 8.270 nan 0.000 0.468 225 V N -0.569 119.424 119.914 0.132 0.000 2.555 225 V HA 0.422 4.543 4.120 0.001 0.000 0.302 225 V C -0.584 175.613 176.094 0.173 0.000 1.038 225 V CA -0.974 61.373 62.300 0.078 0.000 0.887 225 V CB 1.632 33.269 31.823 -0.311 0.000 0.991 225 V HN 0.780 nan 8.190 nan 0.000 0.434 226 Q N 3.887 123.856 119.800 0.281 0.000 2.331 226 Q HA 0.587 4.928 4.340 0.001 0.000 0.257 226 Q C -0.998 175.211 176.000 0.348 0.000 0.957 226 Q CA -0.618 55.387 55.803 0.337 0.000 0.923 226 Q CB 1.383 30.411 28.738 0.484 0.000 1.212 226 Q HN 0.874 nan 8.270 nan 0.000 0.443 227 I N 3.625 124.332 120.570 0.229 0.000 2.352 227 I HA 0.274 4.445 4.170 0.001 0.000 0.290 227 I C 0.519 176.689 176.117 0.089 0.000 1.036 227 I CA -0.622 60.774 61.300 0.160 0.000 1.336 227 I CB 1.226 39.269 38.000 0.072 0.000 1.407 227 I HN 0.714 nan 8.210 nan 0.000 0.497 228 A N 5.228 128.013 122.820 -0.058 0.000 2.561 228 A HA 0.392 4.713 4.320 0.001 0.000 0.234 228 A C 0.705 178.063 177.584 -0.376 0.000 1.055 228 A CA 0.375 52.033 52.037 -0.631 0.000 0.756 228 A CB -0.128 18.453 19.000 -0.699 0.000 0.986 228 A HN 0.893 nan 8.150 nan 0.000 0.505 229 G N 1.094 109.614 108.800 -0.467 0.000 2.511 229 G HA2 0.545 4.506 3.960 0.001 0.000 0.316 229 G HA3 0.545 4.506 3.960 0.001 0.000 0.316 229 G C -1.029 173.714 174.900 -0.261 0.000 1.210 229 G CA -0.733 44.211 45.100 -0.260 0.000 0.969 229 G HN 0.509 nan 8.290 nan 0.000 0.492 230 P HA -0.117 nan 4.420 nan 0.000 0.218 230 P C 1.195 178.403 177.300 -0.153 0.000 1.146 230 P CA 1.923 64.942 63.100 -0.135 0.000 0.813 230 P CB 0.112 31.761 31.700 -0.085 0.000 0.778 231 T N -5.034 109.416 114.554 -0.172 0.000 3.252 231 T HA 0.188 4.539 4.350 0.001 0.000 0.286 231 T C -0.037 174.537 174.700 -0.210 0.000 1.013 231 T CA -0.578 61.431 62.100 -0.152 0.000 0.914 231 T CB -0.379 68.434 68.868 -0.092 0.000 1.131 231 T HN -0.183 nan 8.240 nan 0.000 0.529 232 D N 2.597 122.761 120.400 -0.393 0.000 2.316 232 D HA 0.284 4.925 4.640 0.001 0.000 0.245 232 D C -0.082 175.942 176.300 -0.460 0.000 1.171 232 D CA 0.104 53.696 54.000 -0.680 0.000 0.856 232 D CB 1.695 41.530 40.800 -1.609 0.000 1.090 232 D HN 0.279 nan 8.370 nan 0.000 0.476 233 S N 1.056 116.728 115.700 -0.046 0.000 2.525 233 S HA 0.053 4.524 4.470 0.001 0.000 0.285 233 S C 1.391 176.128 174.600 0.228 0.000 1.283 233 S CA -0.292 57.953 58.200 0.076 0.000 1.072 233 S CB 0.316 63.593 63.200 0.129 0.000 0.867 233 S HN 0.507 nan 8.310 nan 0.000 0.492 234 T N 1.707 116.245 114.554 -0.027 0.000 3.107 234 T HA 0.086 4.436 4.350 0.001 0.000 0.249 234 T C 1.249 175.941 174.700 -0.013 0.000 1.096 234 T CA 0.558 62.629 62.100 -0.049 0.000 1.012 234 T CB -0.201 68.278 68.868 -0.648 0.000 0.977 234 T HN 0.740 nan 8.240 nan 0.000 0.527 235 V N -2.824 117.089 119.914 -0.002 0.000 3.635 235 V HA 0.404 4.524 4.120 0.001 0.000 0.266 235 V C 0.091 176.201 176.094 0.026 0.000 1.316 235 V CA -0.039 62.259 62.300 -0.004 0.000 1.060 235 V CB 0.230 32.038 31.823 -0.025 0.000 0.820 235 V HN 0.263 nan 8.190 nan 0.000 0.447 236 D N 2.640 123.073 120.400 0.055 0.000 2.460 236 D HA 0.395 5.035 4.640 0.001 0.000 0.232 236 D C -1.658 174.667 176.300 0.042 0.000 1.079 236 D CA -2.232 51.800 54.000 0.054 0.000 0.864 236 D CB 2.112 42.945 40.800 0.056 0.000 1.048 236 D HN 0.212 nan 8.370 nan 0.000 0.523 237 P HA -0.071 nan 4.420 nan 0.000 0.237 237 P C 0.781 178.043 177.300 -0.064 0.000 1.178 237 P CA 0.446 63.507 63.100 -0.064 0.000 0.766 237 P CB 0.264 31.930 31.700 -0.056 0.000 0.876 238 S N -2.403 113.296 115.700 -0.001 0.000 2.535 238 S HA 0.097 4.567 4.470 0.001 0.000 0.214 238 S C 1.066 175.676 174.600 0.017 0.000 0.980 238 S CA -0.265 57.944 58.200 0.014 0.000 0.907 238 S CB -0.586 62.645 63.200 0.052 0.000 0.790 238 S HN 0.023 nan 8.310 nan 0.000 0.510 239 S N 1.913 117.631 115.700 0.030 0.000 2.489 239 S HA 0.674 5.145 4.470 0.001 0.000 0.277 239 S C 0.250 174.907 174.600 0.096 0.000 1.230 239 S CA -0.496 57.750 58.200 0.077 0.000 1.053 239 S CB 0.451 63.728 63.200 0.128 0.000 0.955 239 S HN 0.681 nan 8.310 nan 0.000 0.488 240 A N 5.089 127.970 122.820 0.101 0.000 2.477 240 A HA 0.392 4.712 4.320 0.001 0.000 0.246 240 A C -0.493 177.270 177.584 0.298 0.000 1.078 240 A CA -0.229 51.881 52.037 0.120 0.000 0.770 240 A CB 0.035 19.082 19.000 0.079 0.000 1.011 240 A HN 0.827 nan 8.150 nan 0.000 0.494 241 W N 0.518 121.823 121.300 0.008 0.000 2.449 241 W HA 0.441 5.102 4.660 0.001 0.000 0.331 241 W C 1.038 177.562 176.519 0.009 0.000 1.119 241 W CA -0.768 56.583 57.345 0.011 0.000 1.240 241 W CB 1.231 30.707 29.460 0.028 0.000 1.251 241 W HN 0.832 nan 8.180 nan 0.000 0.576 242 Q N 1.207 121.100 119.800 0.155 0.000 2.376 242 Q HA -0.008 4.333 4.340 0.001 0.000 0.206 242 Q C 0.994 177.037 176.000 0.072 0.000 0.921 242 Q CA 0.260 56.110 55.803 0.079 0.000 0.911 242 Q CB 0.351 29.100 28.738 0.018 0.000 1.032 242 Q HN 0.332 nan 8.270 nan 0.000 0.510 243 S N 1.009 116.754 115.700 0.075 0.000 2.549 243 S HA 0.007 4.478 4.470 0.001 0.000 0.286 243 S C 0.871 175.541 174.600 0.117 0.000 1.314 243 S CA 0.248 58.489 58.200 0.069 0.000 1.062 243 S CB 0.612 63.840 63.200 0.046 0.000 0.865 243 S HN 0.390 nan 8.310 nan 0.000 0.498 244 T N 2.062 116.662 114.554 0.077 0.000 3.182 244 T HA 0.272 4.622 4.350 0.001 0.000 0.277 244 T C -0.064 174.678 174.700 0.071 0.000 1.013 244 T CA -0.457 61.687 62.100 0.073 0.000 0.900 244 T CB 0.139 69.036 68.868 0.048 0.000 1.098 244 T HN 0.521 nan 8.240 nan 0.000 0.543 245 Q N 1.925 121.771 119.800 0.078 0.000 2.534 245 Q HA 0.434 4.774 4.340 0.001 0.000 0.223 245 Q C -0.552 175.507 176.000 0.098 0.000 1.239 245 Q CA 0.127 55.972 55.803 0.071 0.000 0.936 245 Q CB -0.116 28.654 28.738 0.055 0.000 1.457 245 Q HN 0.671 nan 8.270 nan 0.000 0.547 246 I N 1.952 122.577 120.570 0.091 0.000 2.406 246 I HA 0.434 4.605 4.170 0.001 0.000 0.290 246 I C -0.074 176.097 176.117 0.090 0.000 0.999 246 I CA -1.211 60.155 61.300 0.110 0.000 1.124 246 I CB 1.851 39.911 38.000 0.100 0.000 1.289 246 I HN 0.071 nan 8.210 nan 0.000 0.441 247 V N 1.241 121.209 119.914 0.090 0.000 2.789 247 V HA 0.561 4.682 4.120 0.001 0.000 0.311 247 V C -0.108 176.035 176.094 0.081 0.000 1.073 247 V CA -0.477 61.866 62.300 0.073 0.000 0.921 247 V CB 1.592 33.447 31.823 0.052 0.000 1.009 247 V HN 0.655 nan 8.190 nan 0.000 0.426 248 T N 3.702 118.308 114.554 0.087 0.000 2.814 248 T HA 0.374 4.725 4.350 0.001 0.000 0.297 248 T C 1.031 175.774 174.700 0.073 0.000 0.956 248 T CA 0.466 62.631 62.100 0.108 0.000 1.123 248 T CB 1.160 70.094 68.868 0.110 0.000 0.902 248 T HN 1.378 nan 8.240 nan 0.000 0.528 249 V N 0.621 120.571 119.914 0.060 0.000 3.528 249 V HA 0.703 4.824 4.120 0.001 0.000 0.294 249 V C 0.742 176.886 176.094 0.082 0.000 1.404 249 V CA 0.401 62.721 62.300 0.034 0.000 1.065 249 V CB -0.390 31.418 31.823 -0.024 0.000 0.904 249 V HN 1.008 nan 8.190 nan 0.000 0.435 250 G N -0.824 108.073 108.800 0.161 0.000 2.322 250 G HA2 0.501 4.462 3.960 0.001 0.000 0.295 250 G HA3 0.501 4.462 3.960 0.001 0.000 0.295 250 G C -1.252 173.786 174.900 0.231 0.000 1.369 250 G CA 0.089 45.225 45.100 0.061 0.000 0.821 250 G HN 0.141 nan 8.290 nan 0.000 0.536 251 T N -0.142 114.430 114.554 0.031 0.000 2.916 251 T HA 0.567 4.917 4.350 0.001 0.000 0.298 251 T C -0.676 174.218 174.700 0.322 0.000 1.031 251 T CA -0.403 61.828 62.100 0.219 0.000 0.993 251 T CB 1.945 70.871 68.868 0.098 0.000 1.045 251 T HN 0.653 nan 8.240 nan 0.000 0.454 252 V N 3.533 123.721 119.914 0.457 0.000 2.364 252 V HA 0.415 4.536 4.120 0.001 0.000 0.272 252 V C 0.248 176.500 176.094 0.264 0.000 1.036 252 V CA -0.413 62.136 62.300 0.414 0.000 0.880 252 V CB 1.349 33.352 31.823 0.299 0.000 0.991 252 V HN 0.998 nan 8.190 nan 0.000 0.460 253 T N 6.999 121.670 114.554 0.195 0.000 2.770 253 T HA 0.569 4.920 4.350 0.001 0.000 0.297 253 T C -0.103 174.672 174.700 0.125 0.000 0.997 253 T CA -0.085 62.101 62.100 0.143 0.000 0.949 253 T CB 0.407 69.334 68.868 0.100 0.000 0.941 253 T HN 0.369 nan 8.240 nan 0.000 0.457 254 I N 3.431 124.080 120.570 0.132 0.000 2.331 254 I HA 0.262 4.433 4.170 0.001 0.000 0.292 254 I C 1.560 177.740 176.117 0.104 0.000 0.998 254 I CA -0.495 60.874 61.300 0.116 0.000 1.267 254 I CB 1.627 39.705 38.000 0.130 0.000 1.386 254 I HN 0.705 nan 8.210 nan 0.000 0.476 255 T N 0.687 115.303 114.554 0.103 0.000 2.971 255 T HA 0.470 4.820 4.350 0.001 0.000 0.252 255 T C 0.561 175.327 174.700 0.111 0.000 1.022 255 T CA 0.030 62.185 62.100 0.092 0.000 0.980 255 T CB 0.731 69.643 68.868 0.073 0.000 1.044 255 T HN 0.805 nan 8.240 nan 0.000 0.501 256 G N 1.720 110.616 108.800 0.160 0.000 2.356 256 G HA2 0.521 4.482 3.960 0.001 0.000 0.294 256 G HA3 0.521 4.482 3.960 0.001 0.000 0.294 256 G C -3.451 171.610 174.900 0.268 0.000 1.423 256 G CA -1.039 44.178 45.100 0.195 0.000 0.806 256 G HN 0.016 nan 8.290 nan 0.000 0.527 257 P HA 0.238 nan 4.420 nan 0.000 0.271 257 P C -0.837 176.432 177.300 -0.051 0.000 1.218 257 P CA 0.172 63.258 63.100 -0.024 0.000 0.780 257 P CB 1.456 33.117 31.700 -0.066 0.000 0.901 258 D N 0.627 120.942 120.400 -0.142 0.000 2.255 258 D HA 0.256 4.897 4.640 0.001 0.000 0.249 258 D C 0.782 177.057 176.300 -0.042 0.000 1.078 258 D CA -0.153 53.805 54.000 -0.070 0.000 0.896 258 D CB 0.639 41.388 40.800 -0.085 0.000 1.194 258 D HN 0.341 nan 8.370 nan 0.000 0.429 259 T N -0.871 113.691 114.554 0.014 0.000 3.087 259 T HA 0.172 4.523 4.350 0.001 0.000 0.283 259 T C 0.889 175.668 174.700 0.133 0.000 0.956 259 T CA -0.337 61.810 62.100 0.080 0.000 0.894 259 T CB -0.084 68.802 68.868 0.031 0.000 1.160 259 T HN 0.416 nan 8.240 nan 0.000 0.532 260 E N 0.868 121.115 120.200 0.078 0.000 2.250 260 E HA 0.176 4.527 4.350 0.001 0.000 0.192 260 E C 0.803 177.475 176.600 0.121 0.000 0.986 260 E CA 0.154 56.602 56.400 0.080 0.000 0.849 260 E CB 0.356 30.070 29.700 0.023 0.000 0.797 260 E HN 0.214 nan 8.360 nan 0.000 0.482 261 R N 0.882 121.409 120.500 0.046 0.000 2.607 261 R HA 0.194 4.535 4.340 0.001 0.000 0.261 261 R C 0.027 176.205 176.300 -0.202 0.000 1.051 261 R CA -0.267 55.806 56.100 -0.045 0.000 1.110 261 R CB 0.428 30.673 30.300 -0.092 0.000 1.158 261 R HN 0.063 nan 8.270 nan 0.000 0.543 262 E N 0.066 120.140 120.200 -0.211 0.000 2.513 262 E HA -0.237 4.114 4.350 0.001 0.000 0.257 262 E C -0.938 175.401 176.600 -0.435 0.000 1.098 262 E CA 0.875 57.098 56.400 -0.295 0.000 0.752 262 E CB -1.241 28.279 29.700 -0.300 0.000 1.324 262 E HN 0.550 nan 8.360 nan 0.000 0.403 263 H N -1.571 117.472 119.070 -0.046 0.000 2.731 263 H HA 0.585 5.141 4.556 0.001 0.000 0.368 263 H C 1.117 176.424 175.328 -0.035 0.000 1.168 263 H CA -0.147 55.879 56.048 -0.037 0.000 1.181 263 H CB 1.855 31.596 29.762 -0.035 0.000 1.743 263 H HN 0.161 nan 8.280 nan 0.000 0.547 264 G N 0.772 109.636 108.800 0.106 0.000 2.574 264 G HA2 -0.319 3.642 3.960 0.001 0.000 0.301 264 G HA3 -0.319 3.642 3.960 0.001 0.000 0.301 264 G C 1.017 175.924 174.900 0.011 0.000 1.166 264 G CA 0.324 45.450 45.100 0.042 0.000 0.971 264 G HN 1.104 nan 8.290 nan 0.000 0.542 265 G N 0.252 109.051 108.800 -0.002 0.000 3.651 265 G HA2 0.458 4.418 3.960 0.001 0.000 0.279 265 G HA3 0.458 4.418 3.960 0.001 0.000 0.279 265 G C -0.034 174.846 174.900 -0.033 0.000 1.024 265 G CA 1.103 46.192 45.100 -0.019 0.000 0.813 265 G HN 0.817 nan 8.290 nan 0.000 0.518 266 D N 1.011 121.389 120.400 -0.037 0.000 2.425 266 D HA 0.264 4.904 4.640 0.001 0.000 0.247 266 D C 0.185 176.435 176.300 -0.083 0.000 1.147 266 D CA 0.134 54.099 54.000 -0.058 0.000 0.879 266 D CB 0.556 41.323 40.800 -0.055 0.000 1.179 266 D HN 0.062 nan 8.370 nan 0.000 0.456 267 I N 3.646 124.161 120.570 -0.092 0.000 2.433 267 I HA 0.283 4.454 4.170 0.001 0.000 0.292 267 I C -0.665 175.362 176.117 -0.149 0.000 1.001 267 I CA -1.164 60.072 61.300 -0.106 0.000 1.119 267 I CB 2.025 39.973 38.000 -0.087 0.000 1.289 267 I HN 0.121 nan 8.210 nan 0.000 0.438 268 V N 7.060 126.869 119.914 -0.175 0.000 2.350 268 V HA 0.432 4.553 4.120 0.001 0.000 0.285 268 V C -0.437 175.481 176.094 -0.293 0.000 1.014 268 V CA -0.655 61.478 62.300 -0.278 0.000 0.831 268 V CB 2.030 33.691 31.823 -0.269 0.000 1.000 268 V HN 0.491 nan 8.190 nan 0.000 0.433 269 V N 6.447 126.139 119.914 -0.370 0.000 2.638 269 V HA 0.643 4.764 4.120 0.001 0.000 0.306 269 V C -1.423 174.467 176.094 -0.340 0.000 1.052 269 V CA -0.479 61.677 62.300 -0.240 0.000 0.885 269 V CB 1.945 33.712 31.823 -0.093 0.000 0.999 269 V HN 0.648 nan 8.190 nan 0.000 0.424 270 F N 5.250 125.162 119.950 -0.064 0.000 2.334 270 F HA 0.501 5.029 4.527 0.002 0.000 0.367 270 F C 0.295 176.160 175.800 0.109 0.000 1.115 270 F CA -0.469 57.507 58.000 -0.040 0.000 1.116 270 F CB 1.031 39.958 39.000 -0.120 0.000 1.230 270 F HN 0.463 nan 8.300 nan 0.000 0.484 271 D N 5.999 126.527 120.400 0.214 0.000 2.349 271 D HA 0.225 4.866 4.640 0.001 0.000 0.232 271 D C -1.618 174.763 176.300 0.136 0.000 1.071 271 D CA -2.472 51.642 54.000 0.189 0.000 0.832 271 D CB 2.187 43.036 40.800 0.082 0.000 1.086 271 D HN 0.157 nan 8.370 nan 0.000 0.504 272 P HA -0.109 nan 4.420 nan 0.000 0.225 272 P C 1.256 178.712 177.300 0.259 0.000 1.148 272 P CA 0.617 63.858 63.100 0.234 0.000 0.779 272 P CB 0.327 32.190 31.700 0.271 0.000 0.780 273 M N -1.293 118.374 119.600 0.110 0.000 2.561 273 M HA 0.047 4.528 4.480 0.001 0.000 0.238 273 M C 1.338 177.695 176.300 0.095 0.000 1.131 273 M CA 0.140 55.504 55.300 0.107 0.000 1.046 273 M CB -0.757 31.843 32.600 0.000 0.000 1.532 273 M HN -0.121 nan 8.290 nan 0.000 0.497 274 R N 2.488 123.033 120.500 0.075 0.000 3.268 274 R HA 0.238 4.579 4.340 0.001 0.000 0.217 274 R C -0.016 176.306 176.300 0.036 0.000 1.568 274 R CA -0.144 55.977 56.100 0.036 0.000 1.322 274 R CB -0.330 29.974 30.300 0.006 0.000 1.280 274 R HN 0.133 nan 8.270 nan 0.000 0.667 275 V N -0.876 119.075 119.914 0.061 0.000 3.743 275 V HA 0.624 4.745 4.120 0.001 0.000 0.274 275 V C 0.404 176.497 176.094 -0.002 0.000 1.001 275 V CA -0.416 61.914 62.300 0.051 0.000 0.890 275 V CB 1.391 33.294 31.823 0.133 0.000 1.225 275 V HN 0.432 nan 8.190 nan 0.000 0.411 276 T N -1.792 112.755 114.554 -0.011 0.000 2.711 276 T HA 0.271 4.622 4.350 0.001 0.000 0.302 276 T C -1.622 173.059 174.700 -0.030 0.000 1.373 276 T CA -0.566 61.515 62.100 -0.031 0.000 1.000 276 T CB 1.551 70.383 68.868 -0.061 0.000 1.483 276 T HN 0.915 nan 8.240 nan 0.000 0.499 277 D N 0.725 121.104 120.400 -0.035 0.000 2.493 277 D HA 0.370 5.011 4.640 0.001 0.000 0.240 277 D C 1.298 177.553 176.300 -0.075 0.000 1.142 277 D CA 2.068 56.045 54.000 -0.040 0.000 0.872 277 D CB 0.725 41.504 40.800 -0.035 0.000 1.173 277 D HN 1.081 nan 8.370 nan 0.000 0.467 278 G N 1.991 110.746 108.800 -0.075 0.000 2.176 278 G HA2 -0.227 3.734 3.960 0.001 0.000 0.232 278 G HA3 -0.227 3.734 3.960 0.001 0.000 0.232 278 G C 0.288 175.088 174.900 -0.166 0.000 0.986 278 G CA -0.315 44.708 45.100 -0.128 0.000 0.643 278 G HN 0.525 nan 8.290 nan 0.000 0.522 279 I N 0.812 121.333 120.570 -0.082 0.000 2.548 279 I HA 0.442 4.613 4.170 0.001 0.000 0.287 279 I C -0.768 175.432 176.117 0.139 0.000 1.103 279 I CA -0.670 60.644 61.300 0.024 0.000 1.049 279 I CB 2.096 40.081 38.000 -0.024 0.000 1.232 279 I HN 0.077 nan 8.210 nan 0.000 0.429 280 E N 7.228 127.555 120.200 0.211 0.000 2.266 280 E HA 0.443 4.794 4.350 0.001 0.000 0.268 280 E C -2.605 174.152 176.600 0.260 0.000 0.879 280 E CA -1.925 54.584 56.400 0.182 0.000 0.762 280 E CB 2.645 32.398 29.700 0.089 0.000 1.199 280 E HN 0.259 nan 8.360 nan 0.000 0.422 281 P HA -0.022 nan 4.420 nan 0.000 0.274 281 P C -0.303 177.003 177.300 0.009 0.000 1.231 281 P CA -0.233 62.895 63.100 0.047 0.000 0.790 281 P CB 1.024 32.736 31.700 0.020 0.000 0.951 282 S N 0.470 116.118 115.700 -0.086 0.000 2.652 282 S HA 0.153 4.623 4.470 0.001 0.000 0.267 282 S C 0.633 175.232 174.600 -0.002 0.000 1.201 282 S CA -0.511 57.745 58.200 0.094 0.000 0.996 282 S CB 0.118 63.376 63.200 0.097 0.000 1.054 282 S HN 0.418 nan 8.310 nan 0.000 0.561 283 D N 0.937 121.348 120.400 0.018 0.000 2.676 283 D HA 0.111 4.752 4.640 0.001 0.000 0.239 283 D C -0.563 175.712 176.300 -0.042 0.000 1.213 283 D CA 0.162 54.155 54.000 -0.012 0.000 0.835 283 D CB -0.344 40.455 40.800 -0.001 0.000 1.009 283 D HN 0.469 nan 8.370 nan 0.000 0.479 284 D N 1.299 121.650 120.400 -0.081 0.000 2.339 284 D HA 0.014 4.655 4.640 0.001 0.000 0.256 284 D C -1.303 174.936 176.300 -0.101 0.000 1.214 284 D CA -1.649 52.297 54.000 -0.089 0.000 0.877 284 D CB 1.889 42.601 40.800 -0.147 0.000 1.111 284 D HN 0.073 nan 8.370 nan 0.000 0.478 285 P HA -0.126 nan 4.420 nan 0.000 0.218 285 P C 1.515 178.796 177.300 -0.033 0.000 1.149 285 P CA 0.428 63.503 63.100 -0.041 0.000 0.817 285 P CB 0.539 32.218 31.700 -0.036 0.000 0.785 286 V N 0.349 120.241 119.914 -0.036 0.000 2.379 286 V HA -0.179 3.942 4.120 0.001 0.000 0.245 286 V C 2.696 178.709 176.094 -0.134 0.000 1.044 286 V CA 1.299 63.600 62.300 0.003 0.000 1.036 286 V CB -1.316 30.577 31.823 0.116 0.000 0.664 286 V HN 0.029 nan 8.190 nan 0.000 0.453 287 L N 0.580 121.518 121.223 -0.475 0.000 2.012 287 L HA -0.144 4.197 4.340 0.001 0.000 0.210 287 L C 2.620 179.297 176.870 -0.322 0.000 1.073 287 L CA 1.986 56.382 54.840 -0.740 0.000 0.748 287 L CB -0.750 40.745 42.059 -0.939 0.000 0.891 287 L HN 0.152 nan 8.230 nan 0.000 0.431 288 R N -1.042 119.344 120.500 -0.190 0.000 2.096 288 R HA -0.163 4.178 4.340 0.001 0.000 0.235 288 R C 2.261 178.540 176.300 -0.035 0.000 1.127 288 R CA 1.641 57.687 56.100 -0.092 0.000 0.968 288 R CB -1.267 29.009 30.300 -0.040 0.000 0.861 288 R HN 0.438 nan 8.270 nan 0.000 0.440 289 F N 2.117 121.971 119.950 -0.159 0.000 2.186 289 F HA -0.068 4.459 4.527 0.001 0.000 0.299 289 F C 2.326 178.019 175.800 -0.177 0.000 1.090 289 F CA 1.120 59.044 58.000 -0.126 0.000 1.307 289 F CB -0.070 38.877 39.000 -0.089 0.000 1.019 289 F HN -0.160 nan 8.300 nan 0.000 0.489 290 R N -0.853 119.499 120.500 -0.246 0.000 2.103 290 R HA -0.211 4.130 4.340 0.001 0.000 0.242 290 R C 2.372 178.174 176.300 -0.830 0.000 1.142 290 R CA 1.931 57.684 56.100 -0.578 0.000 0.960 290 R CB -1.175 28.766 30.300 -0.599 0.000 0.858 290 R HN 0.278 nan 8.270 nan 0.000 0.439 291 T N 0.778 115.011 114.554 -0.535 0.000 2.833 291 T HA -0.055 4.296 4.350 0.001 0.000 0.269 291 T C 1.776 176.326 174.700 -0.250 0.000 1.054 291 T CA 0.998 62.876 62.100 -0.369 0.000 1.135 291 T CB -0.027 68.722 68.868 -0.198 0.000 0.869 291 T HN 0.129 nan 8.240 nan 0.000 0.466 292 L N 0.407 121.454 121.223 -0.294 0.000 2.072 292 L HA 0.002 4.342 4.340 0.001 0.000 0.205 292 L C 2.730 179.442 176.870 -0.263 0.000 1.079 292 L CA 0.795 55.483 54.840 -0.253 0.000 0.752 292 L CB -0.544 41.343 42.059 -0.286 0.000 0.906 292 L HN 0.166 nan 8.230 nan 0.000 0.436 293 V N -1.023 118.651 119.914 -0.401 0.000 2.427 293 V HA -0.294 3.827 4.120 0.001 0.000 0.248 293 V C 2.195 178.345 176.094 0.093 0.000 1.051 293 V CA 1.663 63.834 62.300 -0.214 0.000 1.048 293 V CB -0.754 30.929 31.823 -0.234 0.000 0.666 293 V HN 0.366 nan 8.190 nan 0.000 0.456 294 Y N 0.260 120.475 120.300 -0.143 0.000 2.224 294 Y HA -0.213 4.337 4.550 0.001 0.000 0.289 294 Y C 2.896 178.753 175.900 -0.072 0.000 1.146 294 Y CA 0.863 58.916 58.100 -0.079 0.000 1.182 294 Y CB -0.187 38.236 38.460 -0.061 0.000 0.983 294 Y HN 0.226 nan 8.280 nan 0.000 0.524 295 S N 0.125 115.873 115.700 0.079 0.000 2.382 295 S HA -0.217 4.253 4.470 0.001 0.000 0.228 295 S C 2.235 176.838 174.600 0.004 0.000 1.027 295 S CA 0.958 59.169 58.200 0.018 0.000 0.991 295 S CB -0.409 62.780 63.200 -0.017 0.000 0.823 295 S HN 0.518 nan 8.310 nan 0.000 0.469 296 A N 0.837 123.656 122.820 -0.002 0.000 1.898 296 A HA -0.052 4.268 4.320 0.001 0.000 0.216 296 A C 2.276 179.863 177.584 0.004 0.000 1.181 296 A CA 1.825 53.859 52.037 -0.004 0.000 0.620 296 A CB -1.027 17.965 19.000 -0.013 0.000 0.819 296 A HN 0.471 nan 8.150 nan 0.000 0.442 297 S N -0.598 115.109 115.700 0.011 0.000 2.368 297 S HA -0.120 4.350 4.470 0.001 0.000 0.225 297 S C 1.909 176.500 174.600 -0.016 0.000 1.030 297 S CA 1.632 59.829 58.200 -0.004 0.000 0.999 297 S CB -0.460 62.723 63.200 -0.028 0.000 0.844 297 S HN 0.277 nan 8.310 nan 0.000 0.459 298 V N 2.056 121.962 119.914 -0.014 0.000 2.358 298 V HA -0.132 3.989 4.120 0.001 0.000 0.246 298 V C 2.545 178.627 176.094 -0.020 0.000 1.047 298 V CA 2.151 64.437 62.300 -0.023 0.000 1.035 298 V CB -0.688 31.123 31.823 -0.020 0.000 0.658 298 V HN 0.533 nan 8.190 nan 0.000 0.452 299 K N -0.041 120.352 120.400 -0.013 0.000 2.063 299 K HA -0.189 4.132 4.320 0.001 0.000 0.208 299 K C 2.120 178.713 176.600 -0.010 0.000 1.048 299 K CA 1.657 57.937 56.287 -0.012 0.000 0.928 299 K CB -0.224 32.271 32.500 -0.008 0.000 0.713 299 K HN 0.399 nan 8.250 nan 0.000 0.442 300 L N 0.877 122.096 121.223 -0.008 0.000 2.027 300 L HA -0.177 4.164 4.340 0.001 0.000 0.206 300 L C 2.638 179.502 176.870 -0.010 0.000 1.074 300 L CA 1.621 56.458 54.840 -0.005 0.000 0.745 300 L CB -0.492 41.567 42.059 -0.001 0.000 0.898 300 L HN 0.302 nan 8.230 nan 0.000 0.433 301 R N -0.456 120.034 120.500 -0.015 0.000 2.200 301 R HA -0.047 4.294 4.340 0.001 0.000 0.208 301 R C 1.859 178.145 176.300 -0.023 0.000 1.033 301 R CA 1.476 57.565 56.100 -0.019 0.000 1.000 301 R CB -0.524 29.761 30.300 -0.026 0.000 0.906 301 R HN 0.401 nan 8.270 nan 0.000 0.462 302 T N -4.608 109.932 114.554 -0.024 0.000 3.026 302 T HA 0.360 4.711 4.350 0.001 0.000 0.245 302 T C 1.565 176.253 174.700 -0.019 0.000 1.004 302 T CA 0.584 62.669 62.100 -0.026 0.000 1.069 302 T CB 0.757 69.606 68.868 -0.032 0.000 1.005 302 T HN 0.384 nan 8.240 nan 0.000 0.472 303 G N 1.143 109.933 108.800 -0.016 0.000 2.259 303 G HA2 -0.159 3.802 3.960 0.001 0.000 0.217 303 G HA3 -0.159 3.802 3.960 0.001 0.000 0.217 303 G C 0.177 175.069 174.900 -0.013 0.000 1.001 303 G CA 0.113 45.205 45.100 -0.013 0.000 0.627 303 G HN 1.533 nan 8.290 nan 0.000 0.501 304 V N 0.581 120.485 119.914 -0.017 0.000 2.539 304 V HA 0.794 4.915 4.120 0.001 0.000 0.292 304 V C -0.218 175.866 176.094 -0.017 0.000 1.045 304 V CA -0.211 62.078 62.300 -0.017 0.000 0.945 304 V CB 1.577 33.387 31.823 -0.021 0.000 0.993 304 V HN 0.579 nan 8.190 nan 0.000 0.464 305 D N 2.326 122.716 120.400 -0.015 0.000 2.374 305 D HA 0.929 5.570 4.640 0.001 0.000 0.239 305 D C -0.005 176.285 176.300 -0.017 0.000 0.991 305 D CA -0.314 53.678 54.000 -0.015 0.000 0.960 305 D CB 1.846 42.639 40.800 -0.012 0.000 1.284 305 D HN 1.022 nan 8.370 nan 0.000 0.512 306 R N 0.000 120.490 120.500 -0.017 0.000 2.786 306 R HA 0.000 4.341 4.340 0.001 0.000 0.208 306 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 306 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 306 R HN 0.000 nan 8.270 nan 0.000 0.535