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 1xgd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRLLLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPEAIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 S N -0.897 114.790 115.700 -0.021 0.000 2.559 2 S HA 0.472 4.941 4.470 -0.001 0.000 0.226 2 S C 0.509 175.083 174.600 -0.043 0.000 1.000 2 S CA -0.109 58.066 58.200 -0.041 0.000 0.948 2 S CB 0.200 63.205 63.200 -0.325 0.000 0.870 2 S HN 0.506 nan 8.310 nan 0.000 0.497 3 R N 0.191 120.665 120.500 -0.044 0.000 2.725 3 R HA 0.676 5.015 4.340 -0.001 0.000 0.277 3 R C -1.504 174.762 176.300 -0.057 0.000 0.987 3 R CA -0.557 55.508 56.100 -0.059 0.000 0.901 3 R CB 1.828 32.089 30.300 -0.065 0.000 1.207 3 R HN 0.202 nan 8.270 nan 0.000 0.463 4 L N 2.496 123.670 121.223 -0.082 0.000 2.334 4 L HA 0.484 4.824 4.340 -0.001 0.000 0.276 4 L C -0.781 176.045 176.870 -0.074 0.000 1.014 4 L CA -1.246 53.552 54.840 -0.070 0.000 0.815 4 L CB 1.638 43.656 42.059 -0.067 0.000 1.268 4 L HN 0.332 nan 8.230 nan 0.000 0.428 5 L N 3.577 124.773 121.223 -0.045 0.000 2.319 5 L HA 0.352 4.691 4.340 -0.001 0.000 0.280 5 L C -0.245 176.613 176.870 -0.020 0.000 1.099 5 L CA 0.414 55.237 54.840 -0.028 0.000 0.828 5 L CB 0.565 42.614 42.059 -0.017 0.000 1.150 5 L HN 0.376 nan 8.230 nan 0.000 0.442 6 L N 4.299 125.521 121.223 -0.003 0.000 2.448 6 L HA 0.354 4.693 4.340 -0.001 0.000 0.258 6 L C 1.414 178.300 176.870 0.027 0.000 1.104 6 L CA -0.401 54.450 54.840 0.017 0.000 0.800 6 L CB 0.580 42.670 42.059 0.052 0.000 1.241 6 L HN 0.742 nan 8.230 nan 0.000 0.472 7 N N 0.151 118.873 118.700 0.036 0.000 2.521 7 N HA -0.123 4.617 4.740 -0.001 0.000 0.188 7 N C 0.446 175.988 175.510 0.053 0.000 1.146 7 N CA 0.288 53.362 53.050 0.040 0.000 0.893 7 N CB -0.201 38.312 38.487 0.044 0.000 0.975 7 N HN 0.664 nan 8.380 nan 0.000 0.451 8 N N 0.227 118.959 118.700 0.053 0.000 2.280 8 N HA 0.080 4.819 4.740 -0.001 0.000 0.192 8 N C 1.167 176.697 175.510 0.033 0.000 1.109 8 N CA 0.620 53.697 53.050 0.046 0.000 0.855 8 N CB 0.165 38.670 38.487 0.030 0.000 0.974 8 N HN 0.329 nan 8.380 nan 0.000 0.482 9 G N -0.910 107.909 108.800 0.032 0.000 2.176 9 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.253 9 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.253 9 G C 0.248 175.166 174.900 0.031 0.000 0.979 9 G CA 0.229 45.344 45.100 0.024 0.000 0.641 9 G HN 0.820 nan 8.290 nan 0.000 0.530 10 A N -0.134 122.718 122.820 0.054 0.000 2.286 10 A HA 0.737 5.057 4.320 -0.001 0.000 0.286 10 A C 0.351 177.976 177.584 0.067 0.000 1.097 10 A CA 0.066 52.156 52.037 0.088 0.000 0.821 10 A CB 0.601 19.699 19.000 0.164 0.000 1.076 10 A HN 0.345 nan 8.150 nan 0.000 0.490 11 K N 0.808 121.243 120.400 0.059 0.000 2.206 11 K HA 0.463 4.783 4.320 -0.001 0.000 0.264 11 K C -0.850 175.668 176.600 -0.137 0.000 0.967 11 K CA -0.066 56.206 56.287 -0.025 0.000 0.844 11 K CB 1.748 34.237 32.500 -0.017 0.000 1.099 11 K HN 0.764 nan 8.250 nan 0.000 0.441 12 M N 5.024 124.420 119.600 -0.340 0.000 2.167 12 M HA 0.348 4.828 4.480 -0.001 0.000 0.333 12 M C -2.513 173.531 176.300 -0.428 0.000 1.030 12 M CA -2.103 52.698 55.300 -0.831 0.000 0.963 12 M CB 1.442 33.470 32.600 -0.953 0.000 1.589 12 M HN 0.204 nan 8.290 nan 0.000 0.431 13 P HA -0.007 nan 4.420 nan 0.000 0.262 13 P C 0.278 177.629 177.300 0.085 0.000 1.182 13 P CA 0.391 63.474 63.100 -0.030 0.000 0.761 13 P CB 0.402 32.168 31.700 0.109 0.000 0.795 14 I N 3.037 123.664 120.570 0.095 0.000 3.001 14 I HA -0.049 4.120 4.170 -0.001 0.000 0.268 14 I C 0.381 176.590 176.117 0.152 0.000 1.267 14 I CA 0.657 62.022 61.300 0.107 0.000 1.472 14 I CB 0.176 38.230 38.000 0.090 0.000 1.089 14 I HN 0.175 nan 8.210 nan 0.000 0.468 15 L N 0.706 122.062 121.223 0.222 0.000 2.333 15 L HA 0.701 5.041 4.340 -0.001 0.000 0.280 15 L C -0.086 176.887 176.870 0.171 0.000 1.004 15 L CA -0.253 54.702 54.840 0.191 0.000 0.820 15 L CB 1.288 43.486 42.059 0.232 0.000 1.247 15 L HN -0.069 nan 8.230 nan 0.000 0.416 16 G N 4.199 112.991 108.800 -0.014 0.000 2.448 16 G HA2 0.513 4.472 3.960 -0.001 0.000 0.324 16 G HA3 0.513 4.472 3.960 -0.001 0.000 0.324 16 G C -1.680 173.240 174.900 0.033 0.000 1.203 16 G CA -0.754 44.141 45.100 -0.341 0.000 0.954 16 G HN 0.664 nan 8.290 nan 0.000 0.480 17 L N 2.322 123.578 121.223 0.056 0.000 2.313 17 L HA 0.620 4.960 4.340 -0.001 0.000 0.282 17 L C 0.876 177.735 176.870 -0.018 0.000 1.092 17 L CA -0.077 54.719 54.840 -0.074 0.000 0.831 17 L CB 0.545 42.448 42.059 -0.260 0.000 1.159 17 L HN 0.527 nan 8.230 nan 0.000 0.442 18 G N 2.114 110.926 108.800 0.019 0.000 2.395 18 G HA2 0.412 4.372 3.960 -0.001 0.000 0.283 18 G HA3 0.412 4.372 3.960 -0.001 0.000 0.283 18 G C 0.507 175.442 174.900 0.058 0.000 1.178 18 G CA 0.227 45.380 45.100 0.089 0.000 0.837 18 G HN 0.779 nan 8.290 nan 0.000 0.518 19 T N -1.890 112.734 114.554 0.116 0.000 3.085 19 T HA 0.048 4.397 4.350 -0.001 0.000 0.264 19 T C 0.342 175.007 174.700 -0.059 0.000 1.019 19 T CA -0.586 61.559 62.100 0.075 0.000 0.910 19 T CB -0.035 68.932 68.868 0.166 0.000 1.059 19 T HN 0.440 nan 8.240 nan 0.000 0.542 20 W N 3.559 124.552 121.300 -0.510 0.000 2.347 20 W HA 0.364 5.023 4.660 -0.000 0.000 0.333 20 W C 1.032 177.283 176.519 -0.446 0.000 1.383 20 W CA 0.601 57.371 57.345 -0.958 0.000 1.283 20 W CB -0.615 28.422 29.460 -0.706 0.000 1.253 20 W HN 0.632 nan 8.180 nan 0.000 0.563 21 K N 2.680 122.930 120.400 -0.251 0.000 3.274 21 K HA -0.249 4.070 4.320 -0.001 0.000 0.300 21 K C 0.305 176.800 176.600 -0.175 0.000 1.230 21 K CA 1.459 57.587 56.287 -0.264 0.000 0.884 21 K CB -2.022 30.160 32.500 -0.531 0.000 1.242 21 K HN 0.788 nan 8.250 nan 0.000 0.467 22 S N 1.861 117.488 115.700 -0.122 0.000 2.430 22 S HA 0.528 4.997 4.470 -0.001 0.000 0.289 22 S C -2.088 172.494 174.600 -0.030 0.000 1.143 22 S CA -1.119 57.039 58.200 -0.070 0.000 1.067 22 S CB 1.028 64.198 63.200 -0.049 0.000 0.964 22 S HN 0.508 nan 8.310 nan 0.000 0.485 23 P HA 0.245 nan 4.420 nan 0.000 0.275 23 P C -2.342 174.961 177.300 0.005 0.000 1.227 23 P CA -1.514 61.582 63.100 -0.006 0.000 0.781 23 P CB 0.362 32.054 31.700 -0.012 0.000 0.906 24 P HA -0.144 nan 4.420 nan 0.000 0.217 24 P C 1.610 178.918 177.300 0.013 0.000 1.148 24 P CA 1.880 64.993 63.100 0.022 0.000 0.828 24 P CB -0.380 31.338 31.700 0.029 0.000 0.783 25 G N -0.871 107.934 108.800 0.008 0.000 2.534 25 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 25 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 25 G C 1.373 176.272 174.900 -0.002 0.000 1.128 25 G CA 0.422 45.523 45.100 0.003 0.000 0.784 25 G HN 0.337 nan 8.290 nan 0.000 0.542 26 Q N -0.997 118.800 119.800 -0.006 0.000 2.316 26 Q HA 0.229 4.569 4.340 -0.001 0.000 0.235 26 Q C 2.269 178.261 176.000 -0.015 0.000 0.863 26 Q CA -0.119 55.676 55.803 -0.013 0.000 0.939 26 Q CB 0.626 29.352 28.738 -0.019 0.000 1.108 26 Q HN 0.288 nan 8.270 nan 0.000 0.522 27 V N 0.780 120.689 119.914 -0.009 0.000 2.548 27 V HA -0.190 3.930 4.120 -0.001 0.000 0.249 27 V C 1.841 177.930 176.094 -0.009 0.000 1.055 27 V CA 2.120 64.415 62.300 -0.009 0.000 1.065 27 V CB -0.184 31.644 31.823 0.009 0.000 0.681 27 V HN 0.368 nan 8.190 nan 0.000 0.462 28 T N -0.218 114.334 114.554 -0.004 0.000 2.720 28 T HA -0.242 4.107 4.350 -0.001 0.000 0.268 28 T C 1.765 176.457 174.700 -0.013 0.000 1.037 28 T CA 2.067 64.164 62.100 -0.005 0.000 1.144 28 T CB -0.220 68.647 68.868 -0.002 0.000 0.864 28 T HN 0.674 nan 8.240 nan 0.000 0.444 29 E N 0.566 120.757 120.200 -0.015 0.000 2.107 29 E HA -0.034 4.316 4.350 -0.001 0.000 0.191 29 E C 2.371 178.954 176.600 -0.029 0.000 0.982 29 E CA 0.767 57.156 56.400 -0.018 0.000 0.809 29 E CB -0.155 29.535 29.700 -0.015 0.000 0.756 29 E HN 0.473 nan 8.360 nan 0.000 0.459 30 A N 0.321 123.119 122.820 -0.036 0.000 1.930 30 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 30 A C 2.324 179.861 177.584 -0.079 0.000 1.175 30 A CA 1.252 53.255 52.037 -0.058 0.000 0.627 30 A CB -0.449 18.514 19.000 -0.061 0.000 0.815 30 A HN 0.211 nan 8.150 nan 0.000 0.443 31 V N 0.125 120.003 119.914 -0.059 0.000 2.453 31 V HA -0.210 3.910 4.120 -0.001 0.000 0.247 31 V C 2.394 178.460 176.094 -0.047 0.000 1.048 31 V CA 2.047 64.311 62.300 -0.061 0.000 1.049 31 V CB -0.609 31.197 31.823 -0.029 0.000 0.672 31 V HN 0.498 nan 8.190 nan 0.000 0.457 32 K N -0.065 120.316 120.400 -0.032 0.000 2.032 32 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 32 K C 2.127 178.710 176.600 -0.027 0.000 1.048 32 K CA 1.501 57.774 56.287 -0.023 0.000 0.927 32 K CB -0.457 32.033 32.500 -0.016 0.000 0.712 32 K HN 0.336 nan 8.250 nan 0.000 0.441 33 V N 1.433 121.326 119.914 -0.035 0.000 2.343 33 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 33 V C 2.400 178.469 176.094 -0.041 0.000 1.051 33 V CA 2.024 64.305 62.300 -0.033 0.000 1.036 33 V CB -0.699 31.104 31.823 -0.033 0.000 0.654 33 V HN 0.363 nan 8.190 nan 0.000 0.451 34 A N -0.113 122.657 122.820 -0.083 0.000 1.902 34 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 34 A C 2.170 179.767 177.584 0.022 0.000 1.181 34 A CA 2.029 53.995 52.037 -0.117 0.000 0.623 34 A CB -0.555 18.225 19.000 -0.368 0.000 0.818 34 A HN 0.519 nan 8.150 nan 0.000 0.443 35 I N -0.308 120.261 120.570 -0.002 0.000 2.315 35 I HA -0.202 3.968 4.170 -0.001 0.000 0.248 35 I C 1.779 177.887 176.117 -0.016 0.000 1.117 35 I CA 1.242 62.553 61.300 0.017 0.000 1.404 35 I CB -0.359 37.650 38.000 0.015 0.000 1.071 35 I HN 0.234 nan 8.210 nan 0.000 0.419 36 D N 0.474 120.859 120.400 -0.025 0.000 2.117 36 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 36 D C 2.376 178.634 176.300 -0.069 0.000 0.987 36 D CA 1.153 55.133 54.000 -0.033 0.000 0.829 36 D CB -0.150 40.638 40.800 -0.021 0.000 0.961 36 D HN 0.134 nan 8.370 nan 0.000 0.460 37 V N -0.352 119.501 119.914 -0.102 0.000 2.407 37 V HA -0.014 4.106 4.120 -0.001 0.000 0.248 37 V C 1.890 177.663 176.094 -0.535 0.000 1.055 37 V CA 1.755 63.920 62.300 -0.225 0.000 1.049 37 V CB -0.212 31.508 31.823 -0.173 0.000 0.662 37 V HN 0.467 nan 8.190 nan 0.000 0.455 38 G N -2.701 105.803 108.800 -0.494 0.000 2.507 38 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.205 38 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.205 38 G C -0.188 174.517 174.900 -0.326 0.000 0.996 38 G CA -0.576 44.240 45.100 -0.473 0.000 0.776 38 G HN 0.366 nan 8.290 nan 0.000 0.532 39 Y N 0.938 121.046 120.300 -0.321 0.000 2.425 39 Y HA 0.513 5.063 4.550 -0.001 0.000 0.331 39 Y C 1.745 177.685 175.900 0.067 0.000 1.157 39 Y CA 0.083 58.188 58.100 0.008 0.000 1.372 39 Y CB 0.789 39.257 38.460 0.013 0.000 1.253 39 Y HN -0.022 nan 8.280 nan 0.000 0.536 40 R N 0.436 121.117 120.500 0.303 0.000 2.513 40 R HA 0.036 4.375 4.340 -0.001 0.000 0.245 40 R C -0.494 176.005 176.300 0.332 0.000 0.908 40 R CA -0.016 56.231 56.100 0.244 0.000 1.023 40 R CB 0.144 30.553 30.300 0.182 0.000 1.338 40 R HN 0.726 nan 8.270 nan 0.000 0.575 41 H N 0.832 120.060 119.070 0.263 0.000 2.504 41 H HA 0.470 5.026 4.556 -0.001 0.000 0.322 41 H C -0.924 174.560 175.328 0.261 0.000 1.055 41 H CA -0.766 55.453 56.048 0.285 0.000 1.231 41 H CB 0.879 30.771 29.762 0.218 0.000 1.417 41 H HN -0.024 nan 8.280 nan 0.000 0.472 42 I N 4.722 125.587 120.570 0.491 0.000 2.466 42 I HA 0.249 4.419 4.170 -0.001 0.000 0.289 42 I C -1.425 174.871 176.117 0.299 0.000 1.026 42 I CA -0.484 60.973 61.300 0.263 0.000 1.078 42 I CB 1.901 39.987 38.000 0.143 0.000 1.249 42 I HN 0.617 nan 8.210 nan 0.000 0.429 43 D N 7.807 128.331 120.400 0.207 0.000 2.329 43 D HA 0.403 5.042 4.640 -0.001 0.000 0.232 43 D C -1.115 175.314 176.300 0.215 0.000 1.088 43 D CA -0.133 54.005 54.000 0.229 0.000 0.835 43 D CB 1.402 42.319 40.800 0.194 0.000 1.078 43 D HN 0.721 nan 8.370 nan 0.000 0.495 44 C N 2.394 121.787 119.300 0.154 0.000 2.710 44 C HA 1.032 5.491 4.460 -0.001 0.000 0.367 44 C C -0.109 174.799 174.990 -0.137 0.000 1.315 44 C CA -0.496 58.594 59.018 0.120 0.000 1.764 44 C CB 1.058 28.846 27.740 0.081 0.000 2.182 44 C HN 0.794 nan 8.230 nan 0.000 0.491 45 A N -1.099 121.486 122.820 -0.393 0.000 2.594 45 A HA 0.516 4.835 4.320 -0.001 0.000 0.296 45 A C 0.226 177.605 177.584 -0.342 0.000 1.061 45 A CA -0.263 51.443 52.037 -0.552 0.000 0.689 45 A CB 0.123 18.445 19.000 -1.130 0.000 1.280 45 A HN 1.080 nan 8.150 nan 0.000 0.406 46 H N 1.218 120.180 119.070 -0.181 0.000 2.387 46 H HA -0.114 4.441 4.556 -0.001 0.000 0.299 46 H C 1.602 176.815 175.328 -0.192 0.000 1.090 46 H CA 2.683 58.684 56.048 -0.079 0.000 1.332 46 H CB 0.421 30.209 29.762 0.043 0.000 1.386 46 H HN 0.432 nan 8.280 nan 0.000 0.516 47 V N 0.993 120.609 119.914 -0.497 0.000 2.970 47 V HA -0.193 3.927 4.120 -0.001 0.000 0.260 47 V C 1.508 177.307 176.094 -0.493 0.000 1.100 47 V CA 1.158 62.857 62.300 -1.001 0.000 1.122 47 V CB -0.836 30.164 31.823 -1.373 0.000 0.721 47 V HN 0.494 nan 8.190 nan 0.000 0.483 48 Y N -0.446 119.704 120.300 -0.251 0.000 2.509 48 Y HA -0.059 4.491 4.550 -0.001 0.000 0.293 48 Y C 1.668 177.520 175.900 -0.080 0.000 1.133 48 Y CA 0.207 58.252 58.100 -0.092 0.000 1.283 48 Y CB -0.007 38.464 38.460 0.018 0.000 1.001 48 Y HN 0.294 nan 8.280 nan 0.000 0.555 49 Q N 0.768 120.565 119.800 -0.005 0.000 2.481 49 Q HA -0.251 4.089 4.340 -0.001 0.000 0.272 49 Q C -0.356 175.679 176.000 0.058 0.000 1.157 49 Q CA 0.742 56.549 55.803 0.006 0.000 0.935 49 Q CB -1.678 27.094 28.738 0.058 0.000 1.338 49 Q HN 0.709 nan 8.270 nan 0.000 0.494 50 N N -2.167 116.585 118.700 0.086 0.000 2.232 50 N HA 0.082 4.821 4.740 -0.001 0.000 0.240 50 N C 0.488 176.045 175.510 0.078 0.000 1.307 50 N CA -0.170 52.929 53.050 0.083 0.000 0.859 50 N CB 0.326 38.871 38.487 0.096 0.000 1.260 50 N HN 0.184 nan 8.380 nan 0.000 0.501 51 E N 0.462 120.705 120.200 0.072 0.000 2.150 51 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 51 E C 1.108 177.735 176.600 0.045 0.000 0.985 51 E CA 0.463 56.902 56.400 0.064 0.000 0.814 51 E CB 0.013 29.753 29.700 0.068 0.000 0.752 51 E HN 0.433 nan 8.360 nan 0.000 0.466 52 N N 0.917 119.643 118.700 0.044 0.000 2.120 52 N HA -0.181 4.559 4.740 -0.001 0.000 0.188 52 N C 1.424 176.948 175.510 0.023 0.000 1.024 52 N CA 1.066 54.135 53.050 0.030 0.000 0.852 52 N CB 0.210 38.717 38.487 0.033 0.000 1.003 52 N HN 0.095 nan 8.380 nan 0.000 0.424 53 E N 0.052 120.269 120.200 0.028 0.000 2.152 53 E HA -0.042 4.308 4.350 -0.001 0.000 0.192 53 E C 2.055 178.666 176.600 0.018 0.000 0.983 53 E CA 0.321 56.733 56.400 0.021 0.000 0.818 53 E CB -0.054 29.660 29.700 0.023 0.000 0.758 53 E HN 0.109 nan 8.360 nan 0.000 0.467 54 V N 0.430 120.360 119.914 0.027 0.000 2.407 54 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 54 V C 2.209 178.309 176.094 0.010 0.000 1.055 54 V CA 1.995 64.309 62.300 0.023 0.000 1.049 54 V CB -0.991 30.857 31.823 0.042 0.000 0.662 54 V HN 0.436 nan 8.190 nan 0.000 0.455 55 G N -0.232 108.572 108.800 0.007 0.000 2.408 55 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 55 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 55 G C 1.656 176.551 174.900 -0.008 0.000 1.150 55 G CA 1.117 46.213 45.100 -0.007 0.000 0.776 55 G HN 0.386 nan 8.290 nan 0.000 0.542 56 V N 1.604 121.517 119.914 -0.002 0.000 2.332 56 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 56 V C 3.306 179.398 176.094 -0.004 0.000 1.055 56 V CA 2.082 64.380 62.300 -0.003 0.000 1.038 56 V CB -0.892 30.932 31.823 0.001 0.000 0.651 56 V HN 0.476 nan 8.190 nan 0.000 0.450 57 A N -0.256 122.562 122.820 -0.004 0.000 1.898 57 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 57 A C 2.195 179.776 177.584 -0.006 0.000 1.181 57 A CA 1.753 53.786 52.037 -0.005 0.000 0.620 57 A CB -0.492 18.504 19.000 -0.006 0.000 0.819 57 A HN 0.496 nan 8.150 nan 0.000 0.442 58 I N -0.597 119.968 120.570 -0.007 0.000 2.179 58 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 58 I C 2.313 178.422 176.117 -0.013 0.000 1.088 58 I CA 1.192 62.486 61.300 -0.010 0.000 1.357 58 I CB -0.195 37.794 38.000 -0.020 0.000 1.051 58 I HN 0.311 nan 8.210 nan 0.000 0.409 59 Q N 0.118 119.909 119.800 -0.016 0.000 2.425 59 Q HA -0.045 4.295 4.340 -0.001 0.000 0.204 59 Q C 1.759 177.754 176.000 -0.009 0.000 0.933 59 Q CA 0.564 56.358 55.803 -0.015 0.000 0.939 59 Q CB 0.161 28.888 28.738 -0.018 0.000 1.044 59 Q HN 0.563 nan 8.270 nan 0.000 0.513 60 E N 0.621 120.817 120.200 -0.007 0.000 2.046 60 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 60 E C 1.492 178.090 176.600 -0.004 0.000 0.982 60 E CA 0.861 57.258 56.400 -0.005 0.000 0.800 60 E CB 0.272 29.969 29.700 -0.004 0.000 0.756 60 E HN 0.026 nan 8.360 nan 0.000 0.449 61 K N 0.383 120.781 120.400 -0.003 0.000 2.296 61 K HA 0.017 4.336 4.320 -0.001 0.000 0.200 61 K C 1.874 178.474 176.600 0.001 0.000 1.048 61 K CA 0.329 56.615 56.287 -0.001 0.000 0.966 61 K CB 0.125 32.626 32.500 0.001 0.000 0.754 61 K HN 0.058 nan 8.250 nan 0.000 0.466 62 L N -0.212 121.010 121.223 -0.002 0.000 2.109 62 L HA -0.082 4.257 4.340 -0.001 0.000 0.207 62 L C 2.388 179.258 176.870 -0.000 0.000 1.086 62 L CA 0.987 55.826 54.840 -0.001 0.000 0.760 62 L CB -0.216 41.840 42.059 -0.007 0.000 0.910 62 L HN 0.144 nan 8.230 nan 0.000 0.437 63 R N 0.286 120.785 120.500 -0.002 0.000 2.075 63 R HA -0.156 4.183 4.340 -0.001 0.000 0.232 63 R C 2.001 178.301 176.300 0.000 0.000 1.126 63 R CA 1.304 57.403 56.100 -0.001 0.000 0.963 63 R CB -0.096 30.203 30.300 -0.002 0.000 0.858 63 R HN 0.427 nan 8.270 nan 0.000 0.435 64 E N 0.298 120.499 120.200 0.000 0.000 2.338 64 E HA -0.168 4.181 4.350 -0.001 0.000 0.197 64 E C 0.184 176.785 176.600 0.003 0.000 1.007 64 E CA 0.345 56.745 56.400 0.001 0.000 0.849 64 E CB 0.137 29.837 29.700 0.001 0.000 0.774 64 E HN 0.248 nan 8.360 nan 0.000 0.506 65 Q N -1.310 118.492 119.800 0.003 0.000 2.489 65 Q HA -0.188 4.151 4.340 -0.001 0.000 0.259 65 Q C 1.155 177.159 176.000 0.007 0.000 0.934 65 Q CA 0.510 56.316 55.803 0.005 0.000 1.131 65 Q CB -1.881 26.860 28.738 0.005 0.000 1.472 65 Q HN 0.401 nan 8.270 nan 0.000 0.560 66 V N -3.689 116.229 119.914 0.006 0.000 3.041 66 V HA 0.236 4.355 4.120 -0.001 0.000 0.260 66 V C 0.734 176.835 176.094 0.011 0.000 1.105 66 V CA 1.384 63.688 62.300 0.007 0.000 1.125 66 V CB 0.866 32.691 31.823 0.004 0.000 0.730 66 V HN 0.188 nan 8.190 nan 0.000 0.479 67 V N -0.123 119.799 119.914 0.013 0.000 3.048 67 V HA 0.502 4.622 4.120 -0.001 0.000 0.303 67 V C -0.815 175.290 176.094 0.018 0.000 1.214 67 V CA -1.071 61.241 62.300 0.020 0.000 0.984 67 V CB 2.484 34.322 31.823 0.026 0.000 1.054 67 V HN 0.487 nan 8.190 nan 0.000 0.430 68 K N 3.024 123.438 120.400 0.024 0.000 2.123 68 K HA 0.536 4.856 4.320 -0.001 0.000 0.248 68 K C 0.707 177.325 176.600 0.030 0.000 0.969 68 K CA -0.893 55.409 56.287 0.025 0.000 0.882 68 K CB 1.303 33.819 32.500 0.027 0.000 1.080 68 K HN 0.520 nan 8.250 nan 0.000 0.441 69 R N 1.795 122.312 120.500 0.028 0.000 2.148 69 R HA -0.120 4.220 4.340 -0.001 0.000 0.227 69 R C 1.282 177.617 176.300 0.060 0.000 1.103 69 R CA 1.432 57.543 56.100 0.018 0.000 0.983 69 R CB 0.206 30.506 30.300 0.000 0.000 0.874 69 R HN 0.709 nan 8.270 nan 0.000 0.451 70 E N -0.226 120.025 120.200 0.086 0.000 2.427 70 E HA -0.148 4.202 4.350 -0.001 0.000 0.196 70 E C 0.790 177.448 176.600 0.096 0.000 1.028 70 E CA 0.796 57.261 56.400 0.108 0.000 0.864 70 E CB -0.022 29.726 29.700 0.081 0.000 0.813 70 E HN 0.453 nan 8.360 nan 0.000 0.514 71 E N 0.709 120.956 120.200 0.078 0.000 2.318 71 E HA 0.140 4.490 4.350 -0.001 0.000 0.193 71 E C 0.472 177.140 176.600 0.114 0.000 0.998 71 E CA -0.028 56.422 56.400 0.084 0.000 0.859 71 E CB 0.259 29.996 29.700 0.062 0.000 0.812 71 E HN 0.208 nan 8.360 nan 0.000 0.492 72 L N 1.150 122.431 121.223 0.097 0.000 2.349 72 L HA 0.243 4.582 4.340 -0.001 0.000 0.275 72 L C -0.417 176.538 176.870 0.142 0.000 1.115 72 L CA -0.426 54.481 54.840 0.112 0.000 0.820 72 L CB 0.532 42.616 42.059 0.042 0.000 1.135 72 L HN -0.009 nan 8.230 nan 0.000 0.445 73 F N 4.727 124.706 119.950 0.048 0.000 2.359 73 F HA 0.438 4.964 4.527 -0.001 0.000 0.369 73 F C -0.299 175.512 175.800 0.019 0.000 1.084 73 F CA -0.717 57.283 58.000 -0.000 0.000 1.096 73 F CB 0.561 39.517 39.000 -0.073 0.000 1.335 73 F HN 0.154 nan 8.300 nan 0.000 0.457 74 I N 7.077 127.535 120.570 -0.188 0.000 2.336 74 I HA 0.367 4.536 4.170 -0.001 0.000 0.292 74 I C -0.345 175.695 176.117 -0.129 0.000 0.991 74 I CA -0.841 60.414 61.300 -0.075 0.000 1.227 74 I CB 1.107 39.024 38.000 -0.139 0.000 1.366 74 I HN 0.300 nan 8.210 nan 0.000 0.466 75 V N 4.747 124.695 119.914 0.058 0.000 2.680 75 V HA 0.864 4.983 4.120 -0.001 0.000 0.309 75 V C -0.488 175.651 176.094 0.075 0.000 1.052 75 V CA -0.054 62.284 62.300 0.063 0.000 0.908 75 V CB 2.173 34.096 31.823 0.167 0.000 1.001 75 V HN 0.849 nan 8.190 nan 0.000 0.431 76 S N 3.746 119.503 115.700 0.095 0.000 2.732 76 S HA 0.762 5.232 4.470 -0.001 0.000 0.293 76 S C -1.204 173.398 174.600 0.004 0.000 1.159 76 S CA -0.903 57.347 58.200 0.083 0.000 0.847 76 S CB 2.021 65.312 63.200 0.152 0.000 1.169 76 S HN 0.924 nan 8.310 nan 0.000 0.501 77 K N 1.127 121.459 120.400 -0.113 0.000 2.468 77 K HA 0.452 4.772 4.320 -0.001 0.000 0.252 77 K C -1.633 174.834 176.600 -0.223 0.000 0.932 77 K CA -0.750 55.325 56.287 -0.354 0.000 0.794 77 K CB 2.018 34.195 32.500 -0.537 0.000 1.241 77 K HN 0.455 nan 8.250 nan 0.000 0.428 78 L N 3.431 124.387 121.223 -0.444 0.000 2.313 78 L HA 0.231 4.571 4.340 -0.001 0.000 0.282 78 L C -0.263 176.738 176.870 0.217 0.000 1.092 78 L CA -0.054 54.715 54.840 -0.119 0.000 0.831 78 L CB 0.269 42.165 42.059 -0.271 0.000 1.159 78 L HN 0.635 nan 8.230 nan 0.000 0.442 79 W N 5.739 127.172 121.300 0.222 0.000 2.129 79 W HA 0.093 4.752 4.660 -0.000 0.000 0.349 79 W C 0.806 177.438 176.519 0.188 0.000 1.279 79 W CA -0.935 56.545 57.345 0.225 0.000 1.306 79 W CB 1.283 30.922 29.460 0.298 0.000 1.140 79 W HN 0.667 nan 8.180 nan 0.000 0.613 80 C N 1.207 119.576 119.300 -1.552 0.000 2.419 80 C HA -0.192 4.267 4.460 -0.001 0.000 0.281 80 C C 2.533 176.970 174.990 -0.922 0.000 1.336 80 C CA 1.739 59.844 59.018 -1.522 0.000 1.770 80 C CB -1.864 24.277 27.740 -2.665 0.000 1.929 80 C HN 0.752 nan 8.230 nan 0.000 0.509 81 T N -3.294 110.939 114.554 -0.535 0.000 3.160 81 T HA -0.022 4.328 4.350 -0.001 0.000 0.257 81 T C 0.637 175.108 174.700 -0.382 0.000 1.147 81 T CA 0.798 62.716 62.100 -0.303 0.000 1.064 81 T CB -0.553 68.209 68.868 -0.178 0.000 0.949 81 T HN 0.649 nan 8.240 nan 0.000 0.526 82 Y N -0.119 120.227 120.300 0.076 0.000 2.720 82 Y HA 0.411 4.961 4.550 -0.001 0.000 0.268 82 Y C 1.801 177.791 175.900 0.149 0.000 1.142 82 Y CA -0.989 57.183 58.100 0.119 0.000 1.193 82 Y CB -0.161 38.374 38.460 0.125 0.000 1.176 82 Y HN 0.387 nan 8.280 nan 0.000 0.542 83 H N -0.307 118.780 119.070 0.027 0.000 2.502 83 H HA 0.006 4.562 4.556 -0.001 0.000 0.283 83 H C 0.386 175.745 175.328 0.051 0.000 1.015 83 H CA 0.066 56.127 56.048 0.022 0.000 1.298 83 H CB 0.600 30.337 29.762 -0.042 0.000 1.411 83 H HN 0.303 nan 8.280 nan 0.000 0.556 84 E N 1.774 122.074 120.200 0.166 0.000 2.502 84 E HA -0.102 4.247 4.350 -0.001 0.000 0.261 84 E C 1.034 177.692 176.600 0.096 0.000 0.974 84 E CA 0.194 56.661 56.400 0.112 0.000 0.936 84 E CB 1.233 30.986 29.700 0.090 0.000 0.926 84 E HN 0.323 nan 8.360 nan 0.000 0.459 85 K N 2.532 122.976 120.400 0.074 0.000 2.113 85 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 85 K C 1.791 178.421 176.600 0.050 0.000 1.047 85 K CA 1.707 58.027 56.287 0.055 0.000 0.928 85 K CB -0.270 32.258 32.500 0.047 0.000 0.716 85 K HN 0.607 nan 8.250 nan 0.000 0.446 86 G N -0.303 108.530 108.800 0.055 0.000 2.650 86 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.214 86 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.214 86 G C 1.135 176.074 174.900 0.065 0.000 1.136 86 G CA 0.267 45.397 45.100 0.050 0.000 0.789 86 G HN 0.228 nan 8.290 nan 0.000 0.536 87 L N -0.141 121.141 121.223 0.098 0.000 2.609 87 L HA 0.146 4.486 4.340 -0.001 0.000 0.230 87 L C 2.516 179.465 176.870 0.131 0.000 1.087 87 L CA -0.106 54.824 54.840 0.150 0.000 0.874 87 L CB 0.227 42.435 42.059 0.249 0.000 1.114 87 L HN -0.006 nan 8.230 nan 0.000 0.488 88 V N 1.041 121.014 119.914 0.098 0.000 2.332 88 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 88 V C 2.618 178.723 176.094 0.018 0.000 1.055 88 V CA 2.270 64.616 62.300 0.076 0.000 1.038 88 V CB -0.461 31.392 31.823 0.051 0.000 0.651 88 V HN 0.440 nan 8.190 nan 0.000 0.450 89 K N 0.842 121.235 120.400 -0.011 0.000 2.026 89 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 89 K C 2.079 178.628 176.600 -0.084 0.000 1.048 89 K CA 1.955 58.208 56.287 -0.057 0.000 0.929 89 K CB -0.843 31.630 32.500 -0.045 0.000 0.713 89 K HN 0.406 nan 8.250 nan 0.000 0.439 90 G N -0.151 108.613 108.800 -0.060 0.000 2.408 90 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 90 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 90 G C 1.610 176.405 174.900 -0.175 0.000 1.150 90 G CA 0.728 45.777 45.100 -0.084 0.000 0.776 90 G HN 0.448 nan 8.290 nan 0.000 0.542 91 A N -0.028 122.646 122.820 -0.243 0.000 1.902 91 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 91 A C 2.571 179.993 177.584 -0.270 0.000 1.181 91 A CA 1.806 53.574 52.037 -0.449 0.000 0.623 91 A CB -1.189 17.501 19.000 -0.517 0.000 0.818 91 A HN 0.492 nan 8.150 nan 0.000 0.443 92 C N -0.613 118.560 119.300 -0.212 0.000 2.446 92 C HA -0.105 4.355 4.460 -0.001 0.000 0.277 92 C C 2.791 177.602 174.990 -0.299 0.000 1.275 92 C CA 1.536 60.319 59.018 -0.391 0.000 1.727 92 C CB -1.401 26.026 27.740 -0.522 0.000 2.010 92 C HN 0.687 nan 8.230 nan 0.000 0.486 93 Q N 0.002 119.675 119.800 -0.211 0.000 2.119 93 Q HA -0.151 4.188 4.340 -0.001 0.000 0.201 93 Q C 2.398 178.320 176.000 -0.129 0.000 0.972 93 Q CA 1.079 56.789 55.803 -0.155 0.000 0.847 93 Q CB -0.230 28.439 28.738 -0.114 0.000 0.903 93 Q HN 0.569 nan 8.270 nan 0.000 0.433 94 K N 0.377 120.691 120.400 -0.142 0.000 2.032 94 K HA -0.134 4.185 4.320 -0.001 0.000 0.209 94 K C 2.021 178.576 176.600 -0.075 0.000 1.048 94 K CA 1.510 57.731 56.287 -0.109 0.000 0.927 94 K CB -0.214 32.187 32.500 -0.165 0.000 0.712 94 K HN 0.146 nan 8.250 nan 0.000 0.441 95 T N 2.078 116.570 114.554 -0.104 0.000 2.746 95 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 95 T C 1.931 176.589 174.700 -0.071 0.000 1.039 95 T CA 1.076 63.148 62.100 -0.047 0.000 1.142 95 T CB -0.082 68.763 68.868 -0.038 0.000 0.866 95 T HN 0.159 nan 8.240 nan 0.000 0.444 96 L N 0.529 121.678 121.223 -0.123 0.000 2.083 96 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 96 L C 2.841 179.664 176.870 -0.080 0.000 1.083 96 L CA 1.028 55.796 54.840 -0.120 0.000 0.752 96 L CB -0.531 41.444 42.059 -0.141 0.000 0.899 96 L HN 0.266 nan 8.230 nan 0.000 0.433 97 S N -0.414 115.248 115.700 -0.063 0.000 2.355 97 S HA -0.190 4.280 4.470 -0.001 0.000 0.222 97 S C 1.612 176.199 174.600 -0.022 0.000 1.031 97 S CA 1.473 59.650 58.200 -0.039 0.000 0.993 97 S CB -0.152 63.029 63.200 -0.032 0.000 0.859 97 S HN 0.391 nan 8.310 nan 0.000 0.453 98 D N 1.026 121.421 120.400 -0.008 0.000 2.097 98 D HA -0.053 4.587 4.640 -0.001 0.000 0.195 98 D C 1.712 178.012 176.300 -0.000 0.000 0.989 98 D CA 0.824 54.832 54.000 0.013 0.000 0.827 98 D CB -0.385 40.443 40.800 0.047 0.000 0.966 98 D HN 0.279 nan 8.370 nan 0.000 0.456 99 L N 0.356 121.568 121.223 -0.018 0.000 2.465 99 L HA 0.018 4.358 4.340 -0.001 0.000 0.224 99 L C 0.625 177.468 176.870 -0.045 0.000 1.145 99 L CA 0.764 55.585 54.840 -0.031 0.000 0.834 99 L CB -0.696 41.330 42.059 -0.054 0.000 0.944 99 L HN 0.066 nan 8.230 nan 0.000 0.451 100 K N -0.531 119.842 120.400 -0.044 0.000 3.096 100 K HA -0.194 4.126 4.320 -0.001 0.000 0.266 100 K C -0.411 176.147 176.600 -0.069 0.000 1.043 100 K CA 0.293 56.552 56.287 -0.046 0.000 0.758 100 K CB -1.617 30.863 32.500 -0.032 0.000 1.260 100 K HN 0.222 nan 8.250 nan 0.000 0.481 101 L N -0.686 120.479 121.223 -0.096 0.000 2.303 101 L HA 0.322 4.661 4.340 -0.001 0.000 0.266 101 L C 1.080 177.878 176.870 -0.120 0.000 1.011 101 L CA -0.977 53.777 54.840 -0.143 0.000 0.818 101 L CB 1.375 43.300 42.059 -0.224 0.000 1.326 101 L HN -0.036 nan 8.230 nan 0.000 0.435 102 D N -0.473 119.861 120.400 -0.109 0.000 2.240 102 D HA 0.029 4.669 4.640 -0.001 0.000 0.206 102 D C -0.530 175.796 176.300 0.043 0.000 0.963 102 D CA 1.336 55.332 54.000 -0.006 0.000 0.863 102 D CB 0.422 41.275 40.800 0.089 0.000 0.973 102 D HN 0.405 nan 8.370 nan 0.000 0.501 103 Y N -1.376 118.854 120.300 -0.117 0.000 2.597 103 Y HA 0.587 5.137 4.550 -0.001 0.000 0.340 103 Y C -1.399 174.400 175.900 -0.168 0.000 1.097 103 Y CA -1.394 56.616 58.100 -0.150 0.000 1.037 103 Y CB 0.749 39.123 38.460 -0.143 0.000 1.305 103 Y HN -0.352 nan 8.280 nan 0.000 0.463 104 L N 2.532 123.678 121.223 -0.129 0.000 2.334 104 L HA 0.382 4.721 4.340 -0.001 0.000 0.275 104 L C 0.380 177.188 176.870 -0.104 0.000 1.036 104 L CA -0.658 54.057 54.840 -0.207 0.000 0.807 104 L CB 1.431 43.378 42.059 -0.186 0.000 1.231 104 L HN 0.817 nan 8.230 nan 0.000 0.438 105 D N 1.264 121.481 120.400 -0.305 0.000 2.234 105 D HA 0.048 4.688 4.640 -0.001 0.000 0.205 105 D C -0.073 175.972 176.300 -0.425 0.000 0.962 105 D CA 1.273 54.985 54.000 -0.481 0.000 0.855 105 D CB 0.737 40.791 40.800 -1.243 0.000 0.951 105 D HN 0.108 nan 8.370 nan 0.000 0.500 106 L N -0.352 120.699 121.223 -0.287 0.000 2.549 106 L HA 0.345 4.684 4.340 -0.001 0.000 0.259 106 L C -2.159 174.744 176.870 0.056 0.000 0.934 106 L CA -0.878 53.924 54.840 -0.063 0.000 0.865 106 L CB 2.296 44.392 42.059 0.063 0.000 1.352 106 L HN -0.244 nan 8.230 nan 0.000 0.410 107 Y N 4.854 125.092 120.300 -0.103 0.000 2.346 107 Y HA 0.748 5.297 4.550 -0.001 0.000 0.332 107 Y C -1.703 174.144 175.900 -0.088 0.000 0.985 107 Y CA -0.961 57.076 58.100 -0.106 0.000 1.112 107 Y CB 1.600 39.980 38.460 -0.133 0.000 1.170 107 Y HN 0.571 nan 8.280 nan 0.000 0.447 108 L N 6.239 127.250 121.223 -0.353 0.000 2.325 108 L HA 0.500 4.840 4.340 -0.001 0.000 0.278 108 L C -0.333 176.289 176.870 -0.413 0.000 1.023 108 L CA -0.924 53.736 54.840 -0.300 0.000 0.811 108 L CB 1.611 43.525 42.059 -0.241 0.000 1.249 108 L HN 0.539 nan 8.230 nan 0.000 0.431 109 I N 3.589 124.013 120.570 -0.243 0.000 2.436 109 I HA 0.012 4.182 4.170 -0.001 0.000 0.289 109 I C 1.457 177.568 176.117 -0.011 0.000 1.083 109 I CA -0.285 60.938 61.300 -0.129 0.000 1.372 109 I CB 0.497 38.499 38.000 0.004 0.000 1.408 109 I HN 0.613 nan 8.210 nan 0.000 0.516 110 H N 6.316 125.341 119.070 -0.075 0.000 2.321 110 H HA -0.053 4.503 4.556 -0.001 0.000 0.300 110 H C -0.472 174.677 175.328 -0.299 0.000 1.087 110 H CA 1.681 57.648 56.048 -0.136 0.000 1.319 110 H CB 0.268 30.064 29.762 0.057 0.000 1.379 110 H HN 0.533 nan 8.280 nan 0.000 0.501 111 W N -0.846 120.528 121.300 0.123 0.000 3.033 111 W HA 0.277 4.937 4.660 -0.001 0.000 0.336 111 W C -1.513 174.988 176.519 -0.030 0.000 1.173 111 W CA -1.899 55.429 57.345 -0.029 0.000 1.185 111 W CB 1.237 30.504 29.460 -0.322 0.000 1.425 111 W HN -0.125 nan 8.180 nan 0.000 0.536 112 P HA -0.055 nan 4.420 nan 0.000 0.230 112 P C 0.523 177.738 177.300 -0.142 0.000 1.158 112 P CA 1.000 63.841 63.100 -0.432 0.000 0.769 112 P CB -0.048 31.005 31.700 -1.077 0.000 0.807 113 T N -1.636 112.749 114.554 -0.280 0.000 2.749 113 T HA 0.556 4.906 4.350 -0.001 0.000 0.295 113 T C 0.637 174.728 174.700 -1.015 0.000 0.936 113 T CA -0.718 61.021 62.100 -0.602 0.000 1.060 113 T CB 1.260 69.700 68.868 -0.713 0.000 0.904 113 T HN 0.002 nan 8.240 nan 0.000 0.500 114 G N 2.683 111.052 108.800 -0.719 0.000 2.348 114 G HA2 0.608 4.567 3.960 -0.001 0.000 0.312 114 G HA3 0.608 4.567 3.960 -0.001 0.000 0.312 114 G C -0.787 173.930 174.900 -0.305 0.000 1.126 114 G CA -0.996 43.602 45.100 -0.836 0.000 0.865 114 G HN 0.747 nan 8.290 nan 0.000 0.474 115 F N 0.125 119.832 119.950 -0.404 0.000 2.497 115 F HA 0.444 4.971 4.527 -0.001 0.000 0.331 115 F C 0.902 176.619 175.800 -0.140 0.000 1.060 115 F CA -1.341 56.517 58.000 -0.235 0.000 0.989 115 F CB 1.949 40.788 39.000 -0.268 0.000 1.245 115 F HN 0.246 nan 8.300 nan 0.000 0.486 116 K N 2.568 123.049 120.400 0.134 0.000 2.472 116 K HA 0.094 4.413 4.320 -0.001 0.000 0.280 116 K C -2.501 174.114 176.600 0.024 0.000 1.028 116 K CA -1.188 55.133 56.287 0.057 0.000 1.045 116 K CB 0.381 32.903 32.500 0.037 0.000 0.902 116 K HN 0.104 nan 8.250 nan 0.000 0.478 117 P HA 0.159 nan 4.420 nan 0.000 0.270 117 P C -0.293 176.978 177.300 -0.048 0.000 1.223 117 P CA -0.110 62.946 63.100 -0.072 0.000 0.785 117 P CB 0.990 32.663 31.700 -0.045 0.000 0.923 118 G N -1.267 107.485 108.800 -0.080 0.000 2.350 118 G HA2 0.329 4.289 3.960 -0.001 0.000 0.282 118 G HA3 0.329 4.289 3.960 -0.001 0.000 0.282 118 G C 0.437 175.318 174.900 -0.032 0.000 1.314 118 G CA 0.036 45.117 45.100 -0.032 0.000 0.915 118 G HN 0.402 nan 8.290 nan 0.000 0.499 119 K N -0.453 119.933 120.400 -0.022 0.000 2.167 119 K HA 0.349 4.668 4.320 -0.001 0.000 0.203 119 K C 1.019 177.532 176.600 -0.145 0.000 1.052 119 K CA 1.797 58.054 56.287 -0.051 0.000 0.956 119 K CB -0.499 31.974 32.500 -0.045 0.000 0.735 119 K HN 0.666 nan 8.250 nan 0.000 0.451 120 E N -0.682 119.468 120.200 -0.084 0.000 2.384 120 E HA 0.163 4.513 4.350 -0.001 0.000 0.266 120 E C 0.140 176.766 176.600 0.044 0.000 1.012 120 E CA -0.298 56.063 56.400 -0.065 0.000 0.901 120 E CB 0.357 30.077 29.700 0.033 0.000 0.967 120 E HN 0.471 nan 8.360 nan 0.000 0.435 121 F N 1.316 121.366 119.950 0.166 0.000 2.206 121 F HA -0.061 4.465 4.527 -0.001 0.000 0.298 121 F C 0.862 176.807 175.800 0.242 0.000 1.090 121 F CA 0.428 58.544 58.000 0.193 0.000 1.323 121 F CB 0.220 39.169 39.000 -0.085 0.000 1.028 121 F HN 0.348 nan 8.300 nan 0.000 0.492 122 F N 1.546 121.741 119.950 0.408 0.000 2.434 122 F HA 0.331 4.857 4.527 -0.001 0.000 0.367 122 F C -2.323 173.479 175.800 0.004 0.000 1.093 122 F CA -3.080 55.006 58.000 0.142 0.000 1.085 122 F CB 0.368 39.402 39.000 0.056 0.000 1.322 122 F HN -0.320 nan 8.300 nan 0.000 0.452 123 P HA 0.196 nan 4.420 nan 0.000 0.271 123 P C -0.756 176.534 177.300 -0.017 0.000 1.216 123 P CA 0.094 63.213 63.100 0.031 0.000 0.771 123 P CB 1.564 33.276 31.700 0.020 0.000 0.864 124 L N 2.020 123.241 121.223 -0.004 0.000 2.354 124 L HA 0.398 4.738 4.340 -0.001 0.000 0.269 124 L C 0.758 177.616 176.870 -0.020 0.000 1.005 124 L CA -1.134 53.694 54.840 -0.021 0.000 0.819 124 L CB 1.525 43.578 42.059 -0.011 0.000 1.311 124 L HN 0.237 nan 8.230 nan 0.000 0.423 125 D N 0.933 121.317 120.400 -0.027 0.000 2.319 125 D HA -0.102 4.538 4.640 -0.001 0.000 0.235 125 D C 1.067 177.357 176.300 -0.016 0.000 1.304 125 D CA 0.318 54.305 54.000 -0.021 0.000 0.894 125 D CB 0.704 41.489 40.800 -0.025 0.000 1.183 125 D HN 0.702 nan 8.370 nan 0.000 0.472 126 E N -1.040 119.152 120.200 -0.013 0.000 2.418 126 E HA -0.060 4.290 4.350 -0.001 0.000 0.197 126 E C 0.627 177.219 176.600 -0.014 0.000 1.026 126 E CA 0.572 56.965 56.400 -0.011 0.000 0.862 126 E CB 0.094 29.788 29.700 -0.009 0.000 0.799 126 E HN 0.055 nan 8.360 nan 0.000 0.518 127 S N -0.091 115.599 115.700 -0.017 0.000 2.568 127 S HA 0.301 4.770 4.470 -0.001 0.000 0.232 127 S C 1.088 175.673 174.600 -0.025 0.000 0.975 127 S CA 0.138 58.326 58.200 -0.019 0.000 0.949 127 S CB 0.978 64.166 63.200 -0.019 0.000 0.829 127 S HN 0.605 nan 8.310 nan 0.000 0.479 128 G N 2.631 111.415 108.800 -0.027 0.000 2.148 128 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.254 128 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.254 128 G C -0.268 174.602 174.900 -0.049 0.000 0.981 128 G CA -0.391 44.687 45.100 -0.036 0.000 0.670 128 G HN 0.491 nan 8.290 nan 0.000 0.528 129 N N 0.068 118.740 118.700 -0.048 0.000 2.518 129 N HA 0.386 5.125 4.740 -0.001 0.000 0.283 129 N C 0.549 176.012 175.510 -0.078 0.000 1.119 129 N CA -0.291 52.722 53.050 -0.060 0.000 0.983 129 N CB 1.929 40.388 38.487 -0.046 0.000 1.139 129 N HN 0.051 nan 8.380 nan 0.000 0.465 130 V N 2.062 121.905 119.914 -0.118 0.000 2.529 130 V HA -0.001 4.119 4.120 -0.001 0.000 0.292 130 V C 0.586 176.577 176.094 -0.172 0.000 1.028 130 V CA -0.330 61.847 62.300 -0.205 0.000 1.074 130 V CB 0.708 32.311 31.823 -0.366 0.000 0.958 130 V HN 0.296 nan 8.190 nan 0.000 0.481 131 V N 9.065 128.889 119.914 -0.150 0.000 2.389 131 V HA 0.216 4.335 4.120 -0.001 0.000 0.264 131 V C -1.654 174.441 176.094 0.000 0.000 1.049 131 V CA -1.421 60.846 62.300 -0.055 0.000 0.932 131 V CB 0.974 32.782 31.823 -0.025 0.000 1.011 131 V HN 0.777 nan 8.190 nan 0.000 0.475 132 P HA 0.118 nan 4.420 nan 0.000 0.272 132 P C -0.048 177.359 177.300 0.178 0.000 1.223 132 P CA 0.028 63.286 63.100 0.265 0.000 0.784 132 P CB 0.932 32.804 31.700 0.286 0.000 0.923 133 S N 0.108 115.933 115.700 0.208 0.000 2.632 133 S HA 0.066 4.535 4.470 -0.001 0.000 0.267 133 S C 0.922 175.579 174.600 0.095 0.000 1.276 133 S CA -0.432 57.836 58.200 0.114 0.000 0.998 133 S CB -0.058 63.187 63.200 0.075 0.000 0.953 133 S HN 0.425 nan 8.310 nan 0.000 0.547 134 D N 1.110 121.545 120.400 0.058 0.000 2.328 134 D HA 0.087 4.727 4.640 -0.001 0.000 0.221 134 D C -0.190 176.137 176.300 0.046 0.000 1.072 134 D CA 0.160 54.181 54.000 0.034 0.000 0.850 134 D CB 0.224 41.038 40.800 0.023 0.000 0.922 134 D HN 0.471 nan 8.370 nan 0.000 0.516 135 T N 0.447 115.045 114.554 0.074 0.000 2.918 135 T HA 0.050 4.400 4.350 -0.001 0.000 0.302 135 T C 0.359 175.118 174.700 0.098 0.000 1.045 135 T CA -0.392 61.763 62.100 0.091 0.000 1.114 135 T CB 1.483 70.427 68.868 0.126 0.000 0.965 135 T HN -0.003 nan 8.240 nan 0.000 0.540 136 N N 1.065 119.818 118.700 0.089 0.000 2.509 136 N HA 0.230 4.969 4.740 -0.001 0.000 0.287 136 N C 1.268 176.847 175.510 0.115 0.000 1.121 136 N CA -0.391 52.708 53.050 0.082 0.000 0.977 136 N CB 1.002 39.526 38.487 0.062 0.000 1.167 136 N HN 0.533 nan 8.380 nan 0.000 0.476 137 I N 1.993 122.630 120.570 0.110 0.000 2.248 137 I HA -0.296 3.873 4.170 -0.001 0.000 0.248 137 I C 1.751 177.971 176.117 0.172 0.000 1.107 137 I CA 0.886 62.273 61.300 0.146 0.000 1.373 137 I CB 0.066 38.135 38.000 0.114 0.000 1.055 137 I HN 0.513 nan 8.210 nan 0.000 0.418 138 L N 0.015 121.317 121.223 0.131 0.000 2.156 138 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 138 L C 2.026 179.001 176.870 0.176 0.000 1.095 138 L CA 1.738 56.671 54.840 0.155 0.000 0.770 138 L CB -0.972 41.143 42.059 0.093 0.000 0.914 138 L HN 0.214 nan 8.230 nan 0.000 0.439 139 D N -1.404 119.073 120.400 0.128 0.000 2.097 139 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 139 D C 2.160 178.522 176.300 0.103 0.000 0.984 139 D CA 1.837 55.899 54.000 0.103 0.000 0.826 139 D CB -0.081 40.768 40.800 0.082 0.000 0.973 139 D HN 0.346 nan 8.370 nan 0.000 0.460 140 T N -1.243 113.376 114.554 0.107 0.000 2.995 140 T HA -0.148 4.202 4.350 -0.001 0.000 0.269 140 T C 1.794 176.545 174.700 0.085 0.000 1.091 140 T CA 0.569 62.701 62.100 0.054 0.000 1.128 140 T CB -0.384 68.445 68.868 -0.064 0.000 0.891 140 T HN 0.306 nan 8.240 nan 0.000 0.492 141 W N 1.409 122.702 121.300 -0.012 0.000 2.388 141 W HA 0.002 4.661 4.660 -0.001 0.000 0.294 141 W C 2.452 178.985 176.519 0.023 0.000 1.212 141 W CA 1.001 58.346 57.345 0.000 0.000 1.271 141 W CB -0.487 28.982 29.460 0.015 0.000 1.126 141 W HN 0.452 nan 8.180 nan 0.000 0.535 142 A N 1.108 123.984 122.820 0.093 0.000 1.892 142 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 142 A C 2.113 179.656 177.584 -0.069 0.000 1.188 142 A CA 2.916 54.959 52.037 0.011 0.000 0.631 142 A CB -1.356 17.678 19.000 0.056 0.000 0.822 142 A HN 0.300 nan 8.150 nan 0.000 0.447 143 A N -1.237 121.551 122.820 -0.053 0.000 1.969 143 A HA -0.061 4.259 4.320 -0.001 0.000 0.218 143 A C 2.171 179.682 177.584 -0.121 0.000 1.169 143 A CA 1.768 53.770 52.037 -0.060 0.000 0.635 143 A CB -0.437 18.551 19.000 -0.019 0.000 0.810 143 A HN 0.465 nan 8.150 nan 0.000 0.445 144 M N -0.506 118.959 119.600 -0.226 0.000 2.175 144 M HA -0.108 4.371 4.480 -0.001 0.000 0.264 144 M C 1.861 177.935 176.300 -0.377 0.000 1.063 144 M CA 1.314 56.418 55.300 -0.327 0.000 1.119 144 M CB -1.280 30.976 32.600 -0.573 0.000 1.377 144 M HN 0.524 nan 8.290 nan 0.000 0.415 145 E N 0.230 120.183 120.200 -0.412 0.000 2.110 145 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 145 E C 1.896 178.471 176.600 -0.042 0.000 0.988 145 E CA 1.211 57.517 56.400 -0.156 0.000 0.804 145 E CB -0.143 29.538 29.700 -0.031 0.000 0.745 145 E HN 0.548 nan 8.360 nan 0.000 0.458 146 E N 0.894 121.052 120.200 -0.070 0.000 2.160 146 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 146 E C 2.022 178.574 176.600 -0.081 0.000 0.991 146 E CA 0.703 57.077 56.400 -0.044 0.000 0.810 146 E CB 0.000 29.674 29.700 -0.044 0.000 0.742 146 E HN 0.227 nan 8.360 nan 0.000 0.466 147 L N 0.067 121.213 121.223 -0.127 0.000 2.093 147 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 147 L C 2.431 179.191 176.870 -0.183 0.000 1.085 147 L CA 0.594 55.342 54.840 -0.153 0.000 0.755 147 L CB -0.293 41.664 42.059 -0.169 0.000 0.904 147 L HN 0.115 nan 8.230 nan 0.000 0.435 148 V N -0.543 119.221 119.914 -0.250 0.000 2.427 148 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 148 V C 2.069 178.028 176.094 -0.226 0.000 1.051 148 V CA 1.696 63.785 62.300 -0.352 0.000 1.048 148 V CB -0.486 30.863 31.823 -0.790 0.000 0.666 148 V HN 0.410 nan 8.190 nan 0.000 0.456 149 D N 0.148 120.487 120.400 -0.101 0.000 2.144 149 D HA -0.127 4.512 4.640 -0.001 0.000 0.200 149 D C 2.084 178.357 176.300 -0.044 0.000 0.978 149 D CA 1.083 55.078 54.000 -0.008 0.000 0.833 149 D CB -0.096 40.737 40.800 0.054 0.000 0.961 149 D HN 0.555 nan 8.370 nan 0.000 0.470 150 E N -0.275 119.885 120.200 -0.067 0.000 2.502 150 E HA 0.143 4.492 4.350 -0.001 0.000 0.194 150 E C 1.114 177.664 176.600 -0.083 0.000 1.062 150 E CA 0.341 56.701 56.400 -0.067 0.000 0.867 150 E CB 0.375 30.035 29.700 -0.067 0.000 0.888 150 E HN 0.262 nan 8.360 nan 0.000 0.510 151 G N 1.223 109.958 108.800 -0.108 0.000 2.143 151 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.249 151 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.249 151 G C 0.754 175.589 174.900 -0.109 0.000 0.981 151 G CA 0.147 45.174 45.100 -0.121 0.000 0.665 151 G HN 0.190 nan 8.290 nan 0.000 0.528 152 L N -0.088 121.066 121.223 -0.115 0.000 2.131 152 L HA 0.356 4.696 4.340 -0.001 0.000 0.206 152 L C 1.735 178.537 176.870 -0.114 0.000 1.087 152 L CA 1.948 56.720 54.840 -0.114 0.000 0.767 152 L CB -0.190 41.773 42.059 -0.160 0.000 0.917 152 L HN 0.857 nan 8.230 nan 0.000 0.441 153 V N -5.017 114.808 119.914 -0.148 0.000 2.876 153 V HA 0.428 4.548 4.120 -0.001 0.000 0.312 153 V C 0.660 176.665 176.094 -0.148 0.000 1.085 153 V CA -0.940 61.281 62.300 -0.132 0.000 0.945 153 V CB 1.980 33.707 31.823 -0.161 0.000 1.017 153 V HN 0.070 nan 8.190 nan 0.000 0.428 154 K N 1.868 122.199 120.400 -0.115 0.000 2.314 154 K HA 0.620 4.940 4.320 -0.001 0.000 0.198 154 K C 0.536 177.045 176.600 -0.152 0.000 1.045 154 K CA 1.176 57.374 56.287 -0.147 0.000 0.988 154 K CB 0.753 33.184 32.500 -0.115 0.000 0.783 154 K HN 1.035 nan 8.250 nan 0.000 0.484 155 A N 1.269 124.014 122.820 -0.124 0.000 2.604 155 A HA 0.604 4.923 4.320 -0.001 0.000 0.295 155 A C -1.250 176.292 177.584 -0.069 0.000 1.067 155 A CA -0.963 51.020 52.037 -0.090 0.000 0.683 155 A CB 1.078 20.084 19.000 0.010 0.000 1.281 155 A HN 0.202 nan 8.150 nan 0.000 0.407 156 I N -1.077 119.458 120.570 -0.057 0.000 2.846 156 I HA 1.003 5.172 4.170 -0.001 0.000 0.307 156 I C 0.216 176.408 176.117 0.125 0.000 1.053 156 I CA -0.845 60.428 61.300 -0.044 0.000 1.050 156 I CB 2.252 40.072 38.000 -0.300 0.000 1.239 156 I HN 0.992 nan 8.210 nan 0.000 0.439 157 G N 3.299 112.174 108.800 0.125 0.000 2.706 157 G HA2 0.731 4.691 3.960 -0.001 0.000 0.307 157 G HA3 0.731 4.691 3.960 -0.001 0.000 0.307 157 G C -1.330 173.566 174.900 -0.008 0.000 1.307 157 G CA -0.835 44.339 45.100 0.123 0.000 0.790 157 G HN 0.967 nan 8.290 nan 0.000 0.503 158 I N -2.817 117.631 120.570 -0.204 0.000 3.074 158 I HA 0.887 5.057 4.170 -0.001 0.000 0.310 158 I C -0.827 175.108 176.117 -0.303 0.000 1.153 158 I CA -1.124 59.877 61.300 -0.498 0.000 0.993 158 I CB 2.287 39.530 38.000 -1.261 0.000 1.237 158 I HN 0.585 nan 8.210 nan 0.000 0.443 159 S N 2.088 117.670 115.700 -0.198 0.000 2.575 159 S HA 0.435 4.905 4.470 -0.001 0.000 0.278 159 S C -0.369 174.266 174.600 0.059 0.000 1.139 159 S CA -0.485 57.674 58.200 -0.069 0.000 0.954 159 S CB 0.713 63.801 63.200 -0.187 0.000 1.054 159 S HN 0.903 nan 8.310 nan 0.000 0.483 160 N N 1.505 120.235 118.700 0.050 0.000 2.747 160 N HA -0.152 4.587 4.740 -0.001 0.000 0.249 160 N C -1.236 174.357 175.510 0.139 0.000 1.107 160 N CA 0.830 53.907 53.050 0.046 0.000 0.707 160 N CB -1.467 36.775 38.487 -0.409 0.000 1.054 160 N HN 0.436 nan 8.380 nan 0.000 0.555 161 F N 1.970 121.872 119.950 -0.080 0.000 2.408 161 F HA 0.276 4.803 4.527 -0.001 0.000 0.344 161 F C 1.565 177.335 175.800 -0.049 0.000 1.112 161 F CA -1.340 56.606 58.000 -0.091 0.000 1.096 161 F CB 0.656 39.605 39.000 -0.084 0.000 1.129 161 F HN 0.048 nan 8.300 nan 0.000 0.486 162 N N 2.752 121.462 118.700 0.018 0.000 2.381 162 N HA -0.010 4.729 4.740 -0.001 0.000 0.254 162 N C 1.125 176.603 175.510 -0.054 0.000 1.264 162 N CA -0.390 52.669 53.050 0.015 0.000 0.942 162 N CB 0.514 38.974 38.487 -0.045 0.000 1.190 162 N HN 0.756 nan 8.380 nan 0.000 0.495 163 H N -0.028 118.837 119.070 -0.342 0.000 2.457 163 H HA -0.044 4.511 4.556 -0.001 0.000 0.294 163 H C 1.480 176.490 175.328 -0.531 0.000 1.064 163 H CA 0.667 56.328 56.048 -0.645 0.000 1.330 163 H CB -0.110 28.938 29.762 -1.190 0.000 1.395 163 H HN 0.411 nan 8.280 nan 0.000 0.541 164 L N 1.334 121.973 121.223 -0.973 0.000 2.141 164 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 164 L C 2.729 179.412 176.870 -0.313 0.000 1.094 164 L CA 1.416 55.849 54.840 -0.679 0.000 0.763 164 L CB -0.721 41.005 42.059 -0.555 0.000 0.908 164 L HN 0.286 nan 8.230 nan 0.000 0.437 165 Q N -1.641 118.031 119.800 -0.212 0.000 2.172 165 Q HA -0.098 4.241 4.340 -0.001 0.000 0.200 165 Q C 2.199 178.233 176.000 0.056 0.000 0.964 165 Q CA 1.054 56.815 55.803 -0.070 0.000 0.855 165 Q CB 0.001 28.670 28.738 -0.116 0.000 0.918 165 Q HN 0.343 nan 8.270 nan 0.000 0.444 166 V N 0.749 120.688 119.914 0.043 0.000 2.358 166 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 166 V C 2.028 178.129 176.094 0.013 0.000 1.047 166 V CA 1.965 64.293 62.300 0.045 0.000 1.035 166 V CB -0.409 31.532 31.823 0.195 0.000 0.658 166 V HN 0.297 nan 8.190 nan 0.000 0.452 167 E N -0.171 120.035 120.200 0.010 0.000 2.110 167 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 167 E C 2.186 178.761 176.600 -0.042 0.000 0.988 167 E CA 1.445 57.860 56.400 0.024 0.000 0.804 167 E CB -0.278 29.403 29.700 -0.032 0.000 0.745 167 E HN 0.476 nan 8.360 nan 0.000 0.458 168 M N -0.253 119.302 119.600 -0.075 0.000 2.108 168 M HA -0.199 4.280 4.480 -0.001 0.000 0.261 168 M C 1.831 178.076 176.300 -0.092 0.000 1.066 168 M CA 1.545 56.802 55.300 -0.072 0.000 1.107 168 M CB -0.093 32.467 32.600 -0.066 0.000 1.356 168 M HN 0.217 nan 8.290 nan 0.000 0.406 169 I N -0.204 120.271 120.570 -0.158 0.000 2.353 169 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 169 I C 2.029 178.006 176.117 -0.233 0.000 1.119 169 I CA 0.789 61.900 61.300 -0.314 0.000 1.417 169 I CB -0.211 37.393 38.000 -0.660 0.000 1.078 169 I HN 0.302 nan 8.210 nan 0.000 0.421 170 L N 0.576 121.709 121.223 -0.148 0.000 2.275 170 L HA -0.134 4.205 4.340 -0.001 0.000 0.215 170 L C 1.126 177.969 176.870 -0.044 0.000 1.119 170 L CA 0.925 55.716 54.840 -0.081 0.000 0.790 170 L CB -0.460 41.579 42.059 -0.035 0.000 0.919 170 L HN 0.340 nan 8.230 nan 0.000 0.443 171 N N -0.023 118.652 118.700 -0.042 0.000 2.251 171 N HA 0.026 4.766 4.740 -0.001 0.000 0.217 171 N C 0.223 175.723 175.510 -0.017 0.000 1.124 171 N CA 0.113 53.149 53.050 -0.022 0.000 0.843 171 N CB 0.284 38.760 38.487 -0.018 0.000 1.024 171 N HN 0.226 nan 8.380 nan 0.000 0.501 172 K N 2.370 122.757 120.400 -0.021 0.000 2.416 172 K HA 0.122 4.442 4.320 -0.001 0.000 0.283 172 K C -2.440 174.172 176.600 0.020 0.000 1.037 172 K CA -1.177 55.115 56.287 0.009 0.000 0.995 172 K CB 0.511 33.033 32.500 0.037 0.000 0.938 172 K HN -0.125 nan 8.250 nan 0.000 0.475 173 P HA 0.048 nan 4.420 nan 0.000 0.266 173 P C 0.035 177.348 177.300 0.021 0.000 1.215 173 P CA 0.460 63.569 63.100 0.016 0.000 0.763 173 P CB 0.754 32.462 31.700 0.014 0.000 0.806 174 G N 2.293 111.099 108.800 0.010 0.000 2.143 174 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.248 174 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.248 174 G C -0.030 174.873 174.900 0.006 0.000 0.991 174 G CA -0.378 44.724 45.100 0.002 0.000 0.689 174 G HN 0.606 nan 8.290 nan 0.000 0.522 175 L N 0.107 121.346 121.223 0.025 0.000 2.640 175 L HA 0.307 4.646 4.340 -0.001 0.000 0.280 175 L C 1.482 178.337 176.870 -0.026 0.000 1.229 175 L CA 1.440 56.313 54.840 0.055 0.000 0.919 175 L CB 0.322 42.416 42.059 0.058 0.000 1.168 175 L HN 0.296 nan 8.230 nan 0.000 0.496 176 K N 4.206 124.554 120.400 -0.086 0.000 2.214 176 K HA 0.122 4.442 4.320 -0.001 0.000 0.201 176 K C -0.617 175.649 176.600 -0.555 0.000 1.049 176 K CA 0.655 56.699 56.287 -0.405 0.000 0.978 176 K CB 0.274 32.406 32.500 -0.614 0.000 0.842 176 K HN 0.504 nan 8.250 nan 0.000 0.474 177 Y N 1.513 121.907 120.300 0.157 0.000 2.338 177 Y HA 0.293 4.843 4.550 -0.001 0.000 0.333 177 Y C -0.424 175.689 175.900 0.355 0.000 0.968 177 Y CA -1.157 57.050 58.100 0.178 0.000 1.123 177 Y CB 1.545 40.053 38.460 0.079 0.000 1.165 177 Y HN -0.285 nan 8.280 nan 0.000 0.452 178 K N 4.020 124.634 120.400 0.357 0.000 2.258 178 K HA 0.259 4.579 4.320 -0.001 0.000 0.264 178 K C -2.595 174.202 176.600 0.328 0.000 1.007 178 K CA -1.727 54.708 56.287 0.248 0.000 0.941 178 K CB 0.237 32.802 32.500 0.109 0.000 0.966 178 K HN 0.278 nan 8.250 nan 0.000 0.480 179 P HA -0.055 nan 4.420 nan 0.000 0.267 179 P C -0.478 176.886 177.300 0.106 0.000 1.209 179 P CA 0.261 63.453 63.100 0.155 0.000 0.763 179 P CB 0.971 32.582 31.700 -0.148 0.000 0.816 180 A N 4.095 126.993 122.820 0.130 0.000 1.930 180 A HA 0.136 4.456 4.320 -0.001 0.000 0.215 180 A C 0.879 178.492 177.584 0.048 0.000 1.176 180 A CA 1.581 53.668 52.037 0.083 0.000 0.632 180 A CB -0.404 18.652 19.000 0.094 0.000 0.819 180 A HN 0.495 nan 8.150 nan 0.000 0.445 181 V N -2.342 117.596 119.914 0.040 0.000 3.049 181 V HA 0.565 4.684 4.120 -0.001 0.000 0.309 181 V C -1.190 174.893 176.094 -0.019 0.000 1.148 181 V CA -1.034 61.276 62.300 0.017 0.000 0.990 181 V CB 1.815 33.658 31.823 0.034 0.000 1.039 181 V HN 0.331 nan 8.190 nan 0.000 0.430 182 N N 2.696 121.388 118.700 -0.013 0.000 2.479 182 N HA 0.360 5.099 4.740 -0.001 0.000 0.261 182 N C -0.859 174.660 175.510 0.015 0.000 0.979 182 N CA -0.518 52.516 53.050 -0.026 0.000 0.930 182 N CB 1.723 40.213 38.487 0.006 0.000 1.172 182 N HN 0.940 nan 8.380 nan 0.000 0.499 183 Q N 5.246 125.057 119.800 0.018 0.000 2.296 183 Q HA 0.393 4.732 4.340 -0.001 0.000 0.257 183 Q C -0.731 175.347 176.000 0.130 0.000 0.942 183 Q CA -0.447 55.407 55.803 0.084 0.000 0.939 183 Q CB 0.619 29.409 28.738 0.085 0.000 1.198 183 Q HN 0.658 nan 8.270 nan 0.000 0.429 184 I N -0.526 120.084 120.570 0.067 0.000 3.074 184 I HA 0.536 4.705 4.170 -0.001 0.000 0.310 184 I C -0.658 175.125 176.117 -0.556 0.000 1.153 184 I CA -1.258 59.990 61.300 -0.087 0.000 0.993 184 I CB 2.005 39.982 38.000 -0.039 0.000 1.237 184 I HN 0.481 nan 8.210 nan 0.000 0.443 185 E N 2.172 121.887 120.200 -0.807 0.000 2.366 185 E HA 0.283 4.633 4.350 -0.001 0.000 0.266 185 E C -1.596 174.748 176.600 -0.428 0.000 1.015 185 E CA -0.178 55.700 56.400 -0.870 0.000 0.906 185 E CB 1.004 30.395 29.700 -0.515 0.000 0.979 185 E HN 0.720 nan 8.360 nan 0.000 0.443 186 C N 7.435 126.551 119.300 -0.306 0.000 2.817 186 C HA 0.459 4.919 4.460 -0.001 0.000 0.385 186 C C -1.311 173.629 174.990 -0.083 0.000 1.050 186 C CA -0.379 58.489 59.018 -0.250 0.000 1.245 186 C CB 0.268 27.898 27.740 -0.184 0.000 1.706 186 C HN 0.957 nan 8.230 nan 0.000 0.488 187 H N 2.696 121.789 119.070 0.038 0.000 2.918 187 H HA 0.425 4.981 4.556 -0.001 0.000 0.303 187 H C -2.759 172.665 175.328 0.160 0.000 1.380 187 H CA -1.250 54.861 56.048 0.105 0.000 1.134 187 H CB 0.581 30.402 29.762 0.099 0.000 1.842 187 H HN 0.083 nan 8.280 nan 0.000 0.533 188 P HA -0.086 nan 4.420 nan 0.000 0.221 188 P C 0.658 178.073 177.300 0.192 0.000 1.145 188 P CA 1.564 64.729 63.100 0.108 0.000 0.795 188 P CB -0.179 31.321 31.700 -0.333 0.000 0.775 189 Y N -2.291 118.353 120.300 0.574 0.000 2.523 189 Y HA 0.231 4.780 4.550 -0.001 0.000 0.279 189 Y C 1.051 177.139 175.900 0.314 0.000 1.139 189 Y CA -0.479 57.945 58.100 0.539 0.000 1.296 189 Y CB 0.370 39.355 38.460 0.874 0.000 1.045 189 Y HN -0.160 nan 8.280 nan 0.000 0.538 190 L N 0.568 121.858 121.223 0.111 0.000 2.489 190 L HA 0.248 4.587 4.340 -0.001 0.000 0.257 190 L C 0.857 177.631 176.870 -0.160 0.000 1.215 190 L CA -0.050 54.716 54.840 -0.122 0.000 0.915 190 L CB 0.459 42.284 42.059 -0.390 0.000 1.146 190 L HN 0.058 nan 8.230 nan 0.000 0.494 191 T N -1.888 112.656 114.554 -0.017 0.000 3.113 191 T HA 0.006 4.356 4.350 -0.001 0.000 0.256 191 T C 0.702 175.363 174.700 -0.065 0.000 1.131 191 T CA 0.273 62.367 62.100 -0.008 0.000 1.074 191 T CB -0.180 68.738 68.868 0.084 0.000 0.944 191 T HN 0.577 nan 8.240 nan 0.000 0.516 192 Q N 0.386 120.145 119.800 -0.069 0.000 2.453 192 Q HA -0.246 4.094 4.340 -0.001 0.000 0.294 192 Q C 0.682 176.638 176.000 -0.074 0.000 1.295 192 Q CA 0.889 56.651 55.803 -0.067 0.000 0.853 192 Q CB -1.773 26.919 28.738 -0.078 0.000 1.193 192 Q HN 0.752 nan 8.270 nan 0.000 0.461 193 E N 0.445 120.594 120.200 -0.085 0.000 2.077 193 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 193 E C 1.679 178.189 176.600 -0.150 0.000 0.989 193 E CA 1.150 57.490 56.400 -0.099 0.000 0.800 193 E CB 0.130 29.780 29.700 -0.084 0.000 0.746 193 E HN 0.371 nan 8.360 nan 0.000 0.452 194 K N 0.287 120.529 120.400 -0.262 0.000 2.025 194 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 194 K C 2.176 178.588 176.600 -0.313 0.000 1.049 194 K CA 0.676 56.649 56.287 -0.523 0.000 0.933 194 K CB -0.148 31.664 32.500 -1.146 0.000 0.714 194 K HN 0.030 nan 8.250 nan 0.000 0.438 195 L N 1.510 122.694 121.223 -0.066 0.000 2.093 195 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 195 L C 1.824 178.802 176.870 0.179 0.000 1.085 195 L CA 1.544 56.519 54.840 0.225 0.000 0.755 195 L CB -0.164 42.031 42.059 0.226 0.000 0.904 195 L HN 0.147 nan 8.230 nan 0.000 0.435 196 I N -1.174 119.431 120.570 0.057 0.000 2.617 196 I HA -0.221 3.949 4.170 -0.001 0.000 0.256 196 I C 2.464 178.598 176.117 0.028 0.000 1.167 196 I CA 0.878 62.198 61.300 0.034 0.000 1.469 196 I CB -0.302 37.681 38.000 -0.028 0.000 1.098 196 I HN 0.452 nan 8.210 nan 0.000 0.436 197 Q N 0.668 120.475 119.800 0.011 0.000 2.079 197 Q HA -0.267 4.073 4.340 -0.001 0.000 0.200 197 Q C 2.343 178.374 176.000 0.051 0.000 0.974 197 Q CA 1.834 57.638 55.803 0.002 0.000 0.840 197 Q CB -0.216 28.500 28.738 -0.037 0.000 0.898 197 Q HN 0.536 nan 8.270 nan 0.000 0.430 198 Y N 0.491 120.806 120.300 0.024 0.000 2.097 198 Y HA -0.328 4.222 4.550 -0.001 0.000 0.282 198 Y C 2.348 178.290 175.900 0.071 0.000 1.152 198 Y CA 1.983 60.141 58.100 0.096 0.000 1.136 198 Y CB -0.697 37.902 38.460 0.231 0.000 0.975 198 Y HN 0.256 nan 8.280 nan 0.000 0.498 199 C N 0.548 119.918 119.300 0.116 0.000 2.432 199 C HA -0.201 4.259 4.460 -0.001 0.000 0.277 199 C C 2.636 177.579 174.990 -0.078 0.000 1.249 199 C CA 1.494 60.518 59.018 0.011 0.000 1.725 199 C CB -1.178 26.629 27.740 0.111 0.000 2.028 199 C HN 0.641 nan 8.230 nan 0.000 0.477 200 Q N 0.831 120.603 119.800 -0.047 0.000 2.167 200 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 200 Q C 2.351 178.304 176.000 -0.078 0.000 0.970 200 Q CA 1.849 57.620 55.803 -0.054 0.000 0.855 200 Q CB -0.240 28.474 28.738 -0.040 0.000 0.911 200 Q HN 0.860 nan 8.270 nan 0.000 0.438 201 S N 0.241 115.877 115.700 -0.107 0.000 2.453 201 S HA -0.028 4.442 4.470 -0.001 0.000 0.231 201 S C 1.502 176.013 174.600 -0.148 0.000 1.005 201 S CA 0.578 58.709 58.200 -0.115 0.000 0.949 201 S CB 0.125 63.258 63.200 -0.113 0.000 0.774 201 S HN 0.112 nan 8.310 nan 0.000 0.510 202 K N 0.851 121.125 120.400 -0.209 0.000 2.404 202 K HA 0.285 4.604 4.320 -0.001 0.000 0.194 202 K C 1.279 177.816 176.600 -0.106 0.000 1.023 202 K CA 0.556 56.729 56.287 -0.191 0.000 1.094 202 K CB -0.182 32.141 32.500 -0.295 0.000 0.841 202 K HN 0.578 nan 8.250 nan 0.000 0.523 203 G N 1.974 110.726 108.800 -0.081 0.000 2.143 203 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.248 203 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.248 203 G C 0.052 174.932 174.900 -0.032 0.000 0.991 203 G CA -0.079 44.993 45.100 -0.046 0.000 0.689 203 G HN 0.305 nan 8.290 nan 0.000 0.522 204 I N 1.008 121.553 120.570 -0.042 0.000 2.315 204 I HA 0.360 4.529 4.170 -0.001 0.000 0.291 204 I C 0.810 176.919 176.117 -0.014 0.000 1.006 204 I CA -1.044 60.244 61.300 -0.020 0.000 1.265 204 I CB 1.683 39.671 38.000 -0.019 0.000 1.387 204 I HN -0.122 nan 8.210 nan 0.000 0.475 205 V N 7.617 127.527 119.914 -0.008 0.000 2.555 205 V HA 0.111 4.230 4.120 -0.001 0.000 0.286 205 V C 0.309 176.402 176.094 -0.002 0.000 1.044 205 V CA -0.358 61.935 62.300 -0.012 0.000 1.026 205 V CB 1.421 33.233 31.823 -0.019 0.000 0.981 205 V HN 0.375 nan 8.190 nan 0.000 0.480 206 V N 4.613 124.524 119.914 -0.006 0.000 2.439 206 V HA 0.352 4.472 4.120 -0.001 0.000 0.282 206 V C 0.385 176.483 176.094 0.007 0.000 1.039 206 V CA -0.281 62.020 62.300 0.003 0.000 0.913 206 V CB 1.774 33.592 31.823 -0.007 0.000 0.983 206 V HN 0.960 nan 8.190 nan 0.000 0.460 207 T N 4.614 119.189 114.554 0.034 0.000 2.758 207 T HA 0.609 4.958 4.350 -0.001 0.000 0.285 207 T C 0.143 174.882 174.700 0.066 0.000 0.981 207 T CA -0.226 61.915 62.100 0.068 0.000 0.965 207 T CB 1.362 70.304 68.868 0.122 0.000 0.927 207 T HN 0.881 nan 8.240 nan 0.000 0.448 208 A N 3.886 126.731 122.820 0.042 0.000 2.320 208 A HA 0.662 4.982 4.320 -0.001 0.000 0.287 208 A C -0.477 177.192 177.584 0.142 0.000 1.181 208 A CA -0.589 51.457 52.037 0.015 0.000 0.831 208 A CB -0.127 18.855 19.000 -0.030 0.000 1.102 208 A HN 0.861 nan 8.150 nan 0.000 0.513 209 Y N 0.082 120.444 120.300 0.104 0.000 2.621 209 Y HA 0.620 5.170 4.550 -0.001 0.000 0.334 209 Y C 0.464 176.510 175.900 0.244 0.000 1.074 209 Y CA -1.134 57.072 58.100 0.177 0.000 1.149 209 Y CB 0.700 39.264 38.460 0.172 0.000 1.302 209 Y HN 0.768 nan 8.280 nan 0.000 0.501 210 S N 1.451 117.507 115.700 0.594 0.000 3.550 210 S HA -0.121 4.349 4.470 -0.001 0.000 0.372 210 S C -1.928 172.834 174.600 0.271 0.000 0.966 210 S CA 0.562 59.011 58.200 0.416 0.000 1.229 210 S CB -1.245 62.247 63.200 0.486 0.000 0.917 210 S HN 0.826 nan 8.310 nan 0.000 0.496 211 P HA 0.023 nan 4.420 nan 0.000 0.230 211 P C 0.751 178.149 177.300 0.162 0.000 1.158 211 P CA 0.687 63.899 63.100 0.187 0.000 0.769 211 P CB -0.001 31.782 31.700 0.138 0.000 0.807 212 L N -1.905 119.378 121.223 0.100 0.000 2.769 212 L HA 0.352 4.692 4.340 -0.001 0.000 0.240 212 L C 1.411 178.271 176.870 -0.018 0.000 1.163 212 L CA 0.020 54.883 54.840 0.037 0.000 0.962 212 L CB -0.710 41.367 42.059 0.028 0.000 1.258 212 L HN 0.043 nan 8.230 nan 0.000 0.513 213 G N 0.788 109.493 108.800 -0.159 0.000 2.575 213 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.267 213 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.267 213 G C -0.182 174.661 174.900 -0.095 0.000 1.264 213 G CA 0.032 44.859 45.100 -0.454 0.000 0.935 213 G HN 0.275 nan 8.290 nan 0.000 0.568 214 S N 0.615 116.345 115.700 0.051 0.000 2.532 214 S HA 0.730 5.200 4.470 -0.001 0.000 0.301 214 S C -0.641 174.089 174.600 0.217 0.000 1.083 214 S CA -0.441 57.838 58.200 0.132 0.000 1.025 214 S CB 1.991 65.273 63.200 0.137 0.000 1.056 214 S HN 0.614 nan 8.310 nan 0.000 0.494 215 P HA 0.053 nan 4.420 nan 0.000 0.223 215 P C -0.572 176.725 177.300 -0.004 0.000 1.151 215 P CA 0.694 63.825 63.100 0.052 0.000 0.787 215 P CB -0.048 31.662 31.700 0.016 0.000 0.788 216 D N 1.568 121.990 120.400 0.036 0.000 2.494 216 D HA 0.174 4.814 4.640 -0.001 0.000 0.217 216 D C 0.049 176.265 176.300 -0.140 0.000 1.153 216 D CA -0.085 53.891 54.000 -0.041 0.000 0.954 216 D CB 0.476 41.288 40.800 0.020 0.000 1.034 216 D HN 0.104 nan 8.370 nan 0.000 0.518 217 R N 1.926 122.106 120.500 -0.532 0.000 2.297 217 R HA 0.303 4.642 4.340 -0.001 0.000 0.308 217 R C -1.561 174.134 176.300 -1.008 0.000 1.029 217 R CA -1.326 54.007 56.100 -1.279 0.000 0.929 217 R CB 0.649 29.668 30.300 -2.134 0.000 1.046 217 R HN 0.062 nan 8.270 nan 0.000 0.461 218 P HA -0.097 nan 4.420 nan 0.000 0.225 218 P C 0.186 177.347 177.300 -0.232 0.000 1.156 218 P CA 0.614 63.518 63.100 -0.328 0.000 0.787 218 P CB 0.118 31.757 31.700 -0.102 0.000 0.802 219 W N -0.645 120.470 121.300 -0.309 0.000 2.942 219 W HA 0.534 5.194 4.660 -0.000 0.000 0.263 219 W C 0.250 176.665 176.519 -0.174 0.000 1.296 219 W CA -0.025 57.187 57.345 -0.222 0.000 1.504 219 W CB -0.805 28.505 29.460 -0.249 0.000 1.096 219 W HN -0.203 nan 8.180 nan 0.000 0.639 220 A N 2.002 124.423 122.820 -0.666 0.000 2.310 220 A HA 0.570 4.890 4.320 -0.001 0.000 0.299 220 A C -0.020 177.427 177.584 -0.228 0.000 1.147 220 A CA -0.599 51.178 52.037 -0.433 0.000 0.818 220 A CB 0.594 19.220 19.000 -0.622 0.000 1.096 220 A HN 0.009 nan 8.150 nan 0.000 0.495 221 K N 2.373 122.702 120.400 -0.117 0.000 2.126 221 K HA 0.337 4.656 4.320 -0.001 0.000 0.257 221 K C -1.950 174.599 176.600 -0.085 0.000 1.007 221 K CA -1.032 55.207 56.287 -0.080 0.000 0.928 221 K CB 0.502 32.980 32.500 -0.038 0.000 1.013 221 K HN 0.717 nan 8.250 nan 0.000 0.473 222 P HA -0.118 nan 4.420 nan 0.000 0.228 222 P C 0.068 177.342 177.300 -0.043 0.000 1.151 222 P CA 1.135 64.199 63.100 -0.060 0.000 0.770 222 P CB 0.202 31.874 31.700 -0.046 0.000 0.786 223 E N -0.897 119.283 120.200 -0.033 0.000 2.447 223 E HA 0.035 4.385 4.350 -0.001 0.000 0.195 223 E C 0.492 177.085 176.600 -0.011 0.000 1.028 223 E CA 0.033 56.422 56.400 -0.019 0.000 0.876 223 E CB -0.406 29.287 29.700 -0.012 0.000 0.885 223 E HN 0.247 nan 8.360 nan 0.000 0.500 224 D N 3.034 123.423 120.400 -0.019 0.000 2.425 224 D HA 0.030 4.669 4.640 -0.001 0.000 0.247 224 D C -1.986 174.318 176.300 0.008 0.000 1.147 224 D CA -0.967 53.033 54.000 0.000 0.000 0.879 224 D CB 0.686 41.479 40.800 -0.011 0.000 1.179 224 D HN 0.034 nan 8.370 nan 0.000 0.456 225 P HA -0.004 nan 4.420 nan 0.000 0.271 225 P C 0.087 177.424 177.300 0.062 0.000 1.216 225 P CA -0.353 62.772 63.100 0.041 0.000 0.771 225 P CB 0.699 32.429 31.700 0.051 0.000 0.864 226 S N 2.514 118.241 115.700 0.046 0.000 2.617 226 S HA 0.002 4.471 4.470 -0.001 0.000 0.255 226 S C 1.361 176.014 174.600 0.088 0.000 1.318 226 S CA -0.480 57.759 58.200 0.066 0.000 0.978 226 S CB -0.111 63.111 63.200 0.038 0.000 0.961 226 S HN 0.263 nan 8.310 nan 0.000 0.582 227 L N 0.321 121.601 121.223 0.096 0.000 2.079 227 L HA 0.042 4.381 4.340 -0.001 0.000 0.210 227 L C 2.265 179.114 176.870 -0.036 0.000 1.081 227 L CA 1.511 56.353 54.840 0.004 0.000 0.752 227 L CB -1.233 40.795 42.059 -0.052 0.000 0.896 227 L HN 0.764 nan 8.230 nan 0.000 0.433 228 L N -1.385 119.832 121.223 -0.010 0.000 2.362 228 L HA -0.135 4.205 4.340 -0.001 0.000 0.219 228 L C 1.487 178.352 176.870 -0.008 0.000 1.134 228 L CA 0.896 55.727 54.840 -0.016 0.000 0.807 228 L CB -0.267 41.789 42.059 -0.006 0.000 0.927 228 L HN 0.350 nan 8.230 nan 0.000 0.447 229 E N -1.253 118.952 120.200 0.008 0.000 2.583 229 E HA 0.025 4.375 4.350 -0.001 0.000 0.213 229 E C 0.027 176.645 176.600 0.030 0.000 0.989 229 E CA -0.260 56.149 56.400 0.014 0.000 0.991 229 E CB 0.569 30.279 29.700 0.016 0.000 1.040 229 E HN 0.249 nan 8.360 nan 0.000 0.481 230 D N 2.246 122.669 120.400 0.039 0.000 2.458 230 D HA -0.023 4.616 4.640 -0.001 0.000 0.243 230 D C -1.381 174.957 176.300 0.064 0.000 1.146 230 D CA -1.444 52.602 54.000 0.077 0.000 0.877 230 D CB 1.458 42.320 40.800 0.103 0.000 1.176 230 D HN -0.054 nan 8.370 nan 0.000 0.461 231 P HA -0.112 nan 4.420 nan 0.000 0.217 231 P C 1.154 178.487 177.300 0.056 0.000 1.150 231 P CA 0.936 64.068 63.100 0.052 0.000 0.832 231 P CB 0.303 32.031 31.700 0.048 0.000 0.787 232 R N -0.512 120.043 120.500 0.092 0.000 2.115 232 R HA 0.048 4.387 4.340 -0.001 0.000 0.230 232 R C 2.533 178.876 176.300 0.071 0.000 1.111 232 R CA 0.982 57.139 56.100 0.095 0.000 0.976 232 R CB -0.674 29.717 30.300 0.152 0.000 0.870 232 R HN 0.265 nan 8.270 nan 0.000 0.445 233 I N 0.808 121.407 120.570 0.048 0.000 2.406 233 I HA -0.195 3.975 4.170 -0.001 0.000 0.249 233 I C 2.149 178.261 176.117 -0.009 0.000 1.122 233 I CA 1.107 62.392 61.300 -0.024 0.000 1.431 233 I CB -0.127 37.802 38.000 -0.119 0.000 1.087 233 I HN 0.076 nan 8.210 nan 0.000 0.424 234 K N 1.022 121.423 120.400 0.002 0.000 2.097 234 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 234 K C 2.265 178.867 176.600 0.002 0.000 1.049 234 K CA 1.479 57.766 56.287 -0.000 0.000 0.933 234 K CB -0.184 32.319 32.500 0.004 0.000 0.717 234 K HN 0.302 nan 8.250 nan 0.000 0.442 235 A N 1.377 124.204 122.820 0.011 0.000 1.898 235 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 235 A C 2.077 179.665 177.584 0.008 0.000 1.181 235 A CA 1.219 53.259 52.037 0.006 0.000 0.620 235 A CB -0.503 18.504 19.000 0.012 0.000 0.819 235 A HN 0.168 nan 8.150 nan 0.000 0.442 236 I N -0.223 120.367 120.570 0.034 0.000 2.226 236 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 236 I C 2.971 179.162 176.117 0.124 0.000 1.100 236 I CA 1.046 62.399 61.300 0.088 0.000 1.374 236 I CB -0.328 37.733 38.000 0.102 0.000 1.057 236 I HN 0.356 nan 8.210 nan 0.000 0.413 237 A N 0.751 123.604 122.820 0.054 0.000 1.902 237 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 237 A C 2.549 180.122 177.584 -0.018 0.000 1.181 237 A CA 1.912 53.956 52.037 0.011 0.000 0.623 237 A CB -0.872 18.113 19.000 -0.024 0.000 0.818 237 A HN 0.433 nan 8.150 nan 0.000 0.443 238 A N -0.243 122.563 122.820 -0.024 0.000 1.902 238 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 238 A C 2.129 179.671 177.584 -0.070 0.000 1.181 238 A CA 2.024 54.036 52.037 -0.042 0.000 0.623 238 A CB -0.499 18.481 19.000 -0.033 0.000 0.818 238 A HN 0.557 nan 8.150 nan 0.000 0.443 239 K N -1.279 119.060 120.400 -0.100 0.000 2.152 239 K HA -0.208 4.112 4.320 -0.001 0.000 0.206 239 K C 1.241 177.652 176.600 -0.315 0.000 1.048 239 K CA 1.666 57.822 56.287 -0.217 0.000 0.933 239 K CB -0.201 32.125 32.500 -0.291 0.000 0.721 239 K HN 0.679 nan 8.250 nan 0.000 0.447 240 H N -0.370 118.657 119.070 -0.071 0.000 2.586 240 H HA 0.132 4.688 4.556 -0.001 0.000 0.273 240 H C -0.051 175.158 175.328 -0.197 0.000 0.997 240 H CA -0.020 55.954 56.048 -0.123 0.000 1.177 240 H CB 0.377 30.024 29.762 -0.192 0.000 1.471 240 H HN 0.275 nan 8.280 nan 0.000 0.538 241 N N 1.747 120.403 118.700 -0.072 0.000 2.740 241 N HA -0.157 4.582 4.740 -0.001 0.000 0.248 241 N C -0.519 174.902 175.510 -0.149 0.000 1.062 241 N CA 0.761 53.757 53.050 -0.089 0.000 0.704 241 N CB -0.245 38.204 38.487 -0.064 0.000 0.968 241 N HN 0.339 nan 8.380 nan 0.000 0.547 242 K N -0.099 120.185 120.400 -0.193 0.000 2.395 242 K HA 0.418 4.738 4.320 -0.001 0.000 0.245 242 K C 0.666 177.176 176.600 -0.150 0.000 1.017 242 K CA -0.401 55.725 56.287 -0.267 0.000 0.852 242 K CB 1.292 33.442 32.500 -0.583 0.000 1.311 242 K HN 0.194 nan 8.250 nan 0.000 0.452 243 T N -2.379 112.104 114.554 -0.119 0.000 2.849 243 T HA 0.069 4.419 4.350 -0.001 0.000 0.284 243 T C 1.442 176.109 174.700 -0.055 0.000 1.004 243 T CA 0.075 62.136 62.100 -0.065 0.000 1.021 243 T CB 0.612 69.458 68.868 -0.038 0.000 1.013 243 T HN 0.653 nan 8.240 nan 0.000 0.527 244 T N -0.970 113.563 114.554 -0.035 0.000 2.904 244 T HA 0.032 4.382 4.350 -0.001 0.000 0.267 244 T C 2.301 176.989 174.700 -0.021 0.000 1.059 244 T CA 0.732 62.813 62.100 -0.031 0.000 1.137 244 T CB -0.829 68.019 68.868 -0.033 0.000 0.879 244 T HN 0.819 nan 8.240 nan 0.000 0.467 245 A N 1.716 124.530 122.820 -0.010 0.000 1.902 245 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 245 A C 2.458 180.056 177.584 0.024 0.000 1.181 245 A CA 1.600 53.641 52.037 0.007 0.000 0.623 245 A CB -0.844 18.163 19.000 0.013 0.000 0.818 245 A HN 0.599 nan 8.150 nan 0.000 0.443 246 Q N -0.662 119.148 119.800 0.017 0.000 2.124 246 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 246 Q C 2.086 178.172 176.000 0.143 0.000 0.977 246 Q CA 1.498 57.329 55.803 0.047 0.000 0.850 246 Q CB -0.285 28.442 28.738 -0.017 0.000 0.901 246 Q HN 0.474 nan 8.270 nan 0.000 0.429 247 V N 0.818 120.792 119.914 0.101 0.000 2.407 247 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 247 V C 1.977 178.132 176.094 0.103 0.000 1.055 247 V CA 1.523 63.916 62.300 0.155 0.000 1.049 247 V CB -0.315 31.541 31.823 0.056 0.000 0.662 247 V HN 0.376 nan 8.190 nan 0.000 0.455 248 L N -0.875 120.381 121.223 0.054 0.000 2.395 248 L HA -0.027 4.312 4.340 -0.001 0.000 0.218 248 L C 2.205 179.150 176.870 0.125 0.000 1.130 248 L CA 0.458 55.341 54.840 0.071 0.000 0.826 248 L CB -0.290 41.776 42.059 0.011 0.000 0.941 248 L HN 0.263 nan 8.230 nan 0.000 0.451 249 I N -0.142 120.474 120.570 0.077 0.000 2.406 249 I HA -0.155 4.015 4.170 -0.001 0.000 0.249 249 I C 2.618 178.723 176.117 -0.019 0.000 1.122 249 I CA 1.072 62.392 61.300 0.034 0.000 1.431 249 I CB -0.884 37.119 38.000 0.004 0.000 1.087 249 I HN 0.220 nan 8.210 nan 0.000 0.424 250 R N 1.008 121.495 120.500 -0.023 0.000 2.115 250 R HA -0.174 4.166 4.340 -0.001 0.000 0.230 250 R C 2.227 178.492 176.300 -0.058 0.000 1.111 250 R CA 0.982 56.988 56.100 -0.156 0.000 0.976 250 R CB -0.822 29.290 30.300 -0.313 0.000 0.870 250 R HN 0.163 nan 8.270 nan 0.000 0.445 251 F N 2.538 122.419 119.950 -0.116 0.000 2.043 251 F HA -0.119 4.408 4.527 -0.001 0.000 0.297 251 F C -1.029 174.722 175.800 -0.081 0.000 1.118 251 F CA 1.403 59.350 58.000 -0.088 0.000 1.202 251 F CB -1.273 37.691 39.000 -0.059 0.000 0.965 251 F HN 0.085 nan 8.300 nan 0.000 0.482 252 P HA -0.202 nan 4.420 nan 0.000 0.217 252 P C 2.083 179.249 177.300 -0.225 0.000 1.150 252 P CA 2.042 64.921 63.100 -0.368 0.000 0.832 252 P CB -0.404 31.168 31.700 -0.213 0.000 0.787 253 M N -0.657 118.847 119.600 -0.160 0.000 2.195 253 M HA -0.189 4.291 4.480 -0.001 0.000 0.260 253 M C 2.132 178.349 176.300 -0.138 0.000 1.066 253 M CA 1.815 57.031 55.300 -0.140 0.000 1.089 253 M CB -0.827 31.667 32.600 -0.177 0.000 1.377 253 M HN 0.021 nan 8.290 nan 0.000 0.411 254 Q N -0.423 119.288 119.800 -0.149 0.000 2.403 254 Q HA 0.051 4.390 4.340 -0.001 0.000 0.203 254 Q C 1.096 177.030 176.000 -0.110 0.000 0.932 254 Q CA 0.164 55.895 55.803 -0.119 0.000 0.945 254 Q CB 0.345 29.022 28.738 -0.102 0.000 1.045 254 Q HN 0.456 nan 8.270 nan 0.000 0.511 255 R N 0.288 120.693 120.500 -0.157 0.000 2.388 255 R HA 0.114 4.454 4.340 -0.001 0.000 0.247 255 R C -0.362 175.869 176.300 -0.115 0.000 0.931 255 R CA -0.039 55.971 56.100 -0.150 0.000 1.082 255 R CB -0.046 30.111 30.300 -0.238 0.000 1.135 255 R HN 0.275 nan 8.270 nan 0.000 0.525 256 N N 0.599 119.240 118.700 -0.098 0.000 2.738 256 N HA -0.179 4.560 4.740 -0.001 0.000 0.249 256 N C -1.486 173.981 175.510 -0.072 0.000 1.047 256 N CA 0.294 53.299 53.050 -0.074 0.000 0.707 256 N CB -0.529 37.922 38.487 -0.059 0.000 0.937 256 N HN 0.012 nan 8.380 nan 0.000 0.545 257 L N 0.124 121.295 121.223 -0.086 0.000 2.334 257 L HA 0.586 4.926 4.340 -0.001 0.000 0.273 257 L C 0.302 177.147 176.870 -0.040 0.000 1.013 257 L CA -0.970 53.828 54.840 -0.070 0.000 0.816 257 L CB 1.836 43.832 42.059 -0.105 0.000 1.278 257 L HN -0.097 nan 8.230 nan 0.000 0.431 258 V N 2.470 122.381 119.914 -0.005 0.000 2.732 258 V HA 0.494 4.614 4.120 -0.001 0.000 0.297 258 V C -0.175 175.949 176.094 0.050 0.000 1.060 258 V CA -0.570 61.754 62.300 0.041 0.000 1.038 258 V CB 1.757 33.632 31.823 0.085 0.000 1.003 258 V HN 0.506 nan 8.190 nan 0.000 0.481 259 V N 5.932 125.882 119.914 0.061 0.000 2.577 259 V HA 0.532 4.651 4.120 -0.001 0.000 0.303 259 V C -0.843 175.303 176.094 0.088 0.000 1.042 259 V CA -0.530 61.809 62.300 0.064 0.000 0.872 259 V CB 1.717 33.555 31.823 0.026 0.000 0.998 259 V HN 0.680 nan 8.190 nan 0.000 0.423 260 I N 8.655 129.303 120.570 0.130 0.000 2.388 260 I HA 0.446 4.616 4.170 -0.001 0.000 0.281 260 I C -2.378 173.850 176.117 0.185 0.000 1.046 260 I CA -2.475 58.909 61.300 0.140 0.000 1.187 260 I CB 0.869 38.974 38.000 0.175 0.000 1.351 260 I HN 0.432 nan 8.210 nan 0.000 0.472 261 P HA 0.204 nan 4.420 nan 0.000 0.274 261 P C 0.100 177.469 177.300 0.115 0.000 1.231 261 P CA -0.336 62.847 63.100 0.138 0.000 0.790 261 P CB 0.451 32.227 31.700 0.125 0.000 0.951 262 K N 0.758 121.200 120.400 0.070 0.000 2.436 262 K HA 0.238 4.558 4.320 -0.001 0.000 0.282 262 K C 0.420 177.003 176.600 -0.028 0.000 1.044 262 K CA 0.225 56.494 56.287 -0.031 0.000 1.028 262 K CB -1.067 31.362 32.500 -0.118 0.000 0.919 262 K HN 0.444 nan 8.250 nan 0.000 0.474 263 S N 1.784 117.455 115.700 -0.049 0.000 2.384 263 S HA 0.170 4.640 4.470 -0.001 0.000 0.227 263 S C 0.970 175.526 174.600 -0.074 0.000 1.257 263 S CA 0.065 58.236 58.200 -0.048 0.000 1.249 263 S CB -0.012 63.148 63.200 -0.067 0.000 1.018 263 S HN 0.775 nan 8.310 nan 0.000 0.478 264 V N -0.687 119.176 119.914 -0.084 0.000 3.649 264 V HA 0.262 4.382 4.120 -0.001 0.000 0.275 264 V C 0.788 176.844 176.094 -0.065 0.000 1.281 264 V CA 0.369 62.614 62.300 -0.091 0.000 1.143 264 V CB -0.847 30.900 31.823 -0.125 0.000 0.892 264 V HN 0.592 nan 8.190 nan 0.000 0.441 265 T N -4.042 110.483 114.554 -0.048 0.000 2.906 265 T HA 0.620 4.969 4.350 -0.001 0.000 0.295 265 T C -2.258 172.429 174.700 -0.022 0.000 1.061 265 T CA -1.653 60.428 62.100 -0.033 0.000 1.000 265 T CB 2.195 71.048 68.868 -0.024 0.000 1.103 265 T HN -0.015 nan 8.240 nan 0.000 0.486 266 P HA -0.001 nan 4.420 nan 0.000 0.218 266 P C 1.070 178.378 177.300 0.012 0.000 1.149 266 P CA 0.918 64.013 63.100 -0.008 0.000 0.817 266 P CB 0.153 31.849 31.700 -0.007 0.000 0.785 267 E N -0.122 120.085 120.200 0.013 0.000 2.051 267 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 267 E C 2.173 178.798 176.600 0.042 0.000 0.991 267 E CA 1.570 57.985 56.400 0.025 0.000 0.799 267 E CB -1.205 28.503 29.700 0.015 0.000 0.748 267 E HN 0.134 nan 8.360 nan 0.000 0.449 268 A N 0.466 123.305 122.820 0.032 0.000 1.930 268 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 268 A C 2.250 179.891 177.584 0.094 0.000 1.175 268 A CA 1.116 53.182 52.037 0.049 0.000 0.627 268 A CB -0.635 18.378 19.000 0.022 0.000 0.815 268 A HN 0.200 nan 8.150 nan 0.000 0.443 269 I N -0.357 120.256 120.570 0.072 0.000 2.226 269 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 269 I C 2.925 179.199 176.117 0.261 0.000 1.100 269 I CA 1.112 62.477 61.300 0.108 0.000 1.374 269 I CB -0.188 37.794 38.000 -0.031 0.000 1.057 269 I HN 0.369 nan 8.210 nan 0.000 0.413 270 A N -0.041 122.883 122.820 0.173 0.000 1.897 270 A HA -0.232 4.087 4.320 -0.001 0.000 0.215 270 A C 2.312 180.021 177.584 0.208 0.000 1.181 270 A CA 1.666 53.816 52.037 0.188 0.000 0.620 270 A CB -0.585 18.481 19.000 0.111 0.000 0.821 270 A HN 0.479 nan 8.150 nan 0.000 0.443 271 E N 0.086 120.376 120.200 0.150 0.000 2.051 271 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 271 E C 1.411 178.094 176.600 0.138 0.000 0.991 271 E CA 1.392 57.862 56.400 0.117 0.000 0.799 271 E CB -0.190 29.553 29.700 0.073 0.000 0.748 271 E HN 0.509 nan 8.360 nan 0.000 0.449 272 N N -0.095 118.714 118.700 0.182 0.000 2.453 272 N HA -0.132 4.607 4.740 -0.001 0.000 0.183 272 N C 1.237 176.848 175.510 0.169 0.000 1.041 272 N CA 0.586 53.742 53.050 0.176 0.000 0.900 272 N CB -0.293 38.332 38.487 0.229 0.000 0.961 272 N HN 0.226 nan 8.380 nan 0.000 0.443 273 F N 1.376 121.371 119.950 0.074 0.000 2.512 273 F HA 0.115 4.642 4.527 -0.001 0.000 0.296 273 F C 0.679 176.498 175.800 0.032 0.000 1.110 273 F CA 0.485 58.466 58.000 -0.031 0.000 1.446 273 F CB 0.200 39.166 39.000 -0.057 0.000 1.092 273 F HN -0.192 nan 8.300 nan 0.000 0.554 274 K N 0.980 121.403 120.400 0.039 0.000 3.006 274 K HA 0.151 4.471 4.320 -0.001 0.000 0.265 274 K C 0.444 177.015 176.600 -0.048 0.000 1.279 274 K CA 0.131 56.422 56.287 0.008 0.000 1.229 274 K CB -0.045 32.497 32.500 0.069 0.000 1.555 274 K HN 0.201 nan 8.250 nan 0.000 0.300 275 V N -3.174 116.568 119.914 -0.288 0.000 3.253 275 V HA 0.211 4.331 4.120 -0.001 0.000 0.320 275 V C 0.650 176.412 176.094 -0.553 0.000 1.442 275 V CA -0.150 61.973 62.300 -0.296 0.000 1.097 275 V CB -0.699 30.838 31.823 -0.476 0.000 1.008 275 V HN 0.291 nan 8.190 nan 0.000 0.463 276 F N 2.036 121.921 119.950 -0.108 0.000 2.731 276 F HA 0.270 4.796 4.527 -0.001 0.000 0.298 276 F C 1.681 177.446 175.800 -0.059 0.000 1.106 276 F CA 0.378 58.287 58.000 -0.151 0.000 1.329 276 F CB 0.464 39.329 39.000 -0.224 0.000 1.100 276 F HN 0.344 nan 8.300 nan 0.000 0.592 277 D N 0.292 120.804 120.400 0.187 0.000 2.358 277 D HA 0.071 4.710 4.640 -0.001 0.000 0.224 277 D C -0.007 176.452 176.300 0.265 0.000 1.123 277 D CA -0.017 54.093 54.000 0.183 0.000 0.833 277 D CB -0.809 40.080 40.800 0.149 0.000 0.946 277 D HN 0.313 nan 8.370 nan 0.000 0.505 278 F N -1.767 118.157 119.950 -0.042 0.000 2.685 278 F HA 0.724 5.251 4.527 -0.001 0.000 0.315 278 F C -1.303 174.437 175.800 -0.100 0.000 1.126 278 F CA -1.257 56.711 58.000 -0.053 0.000 0.950 278 F CB 1.569 40.526 39.000 -0.071 0.000 1.360 278 F HN -0.285 nan 8.300 nan 0.000 0.469 279 E N 1.982 122.062 120.200 -0.200 0.000 2.272 279 E HA 0.472 4.822 4.350 -0.001 0.000 0.269 279 E C -1.423 175.029 176.600 -0.248 0.000 0.877 279 E CA -0.953 55.243 56.400 -0.341 0.000 0.755 279 E CB 2.708 32.329 29.700 -0.131 0.000 1.192 279 E HN 0.629 nan 8.360 nan 0.000 0.422 280 L N 2.310 123.344 121.223 -0.314 0.000 2.426 280 L HA 0.172 4.511 4.340 -0.001 0.000 0.271 280 L C 0.848 177.737 176.870 0.031 0.000 1.169 280 L CA -0.097 54.671 54.840 -0.120 0.000 0.836 280 L CB 0.664 42.682 42.059 -0.068 0.000 1.112 280 L HN 0.553 nan 8.230 nan 0.000 0.465 281 S N 0.902 116.687 115.700 0.142 0.000 2.655 281 S HA 0.182 4.651 4.470 -0.001 0.000 0.265 281 S C 1.117 175.762 174.600 0.074 0.000 1.240 281 S CA -0.450 57.814 58.200 0.107 0.000 0.986 281 S CB 1.433 64.707 63.200 0.123 0.000 0.985 281 S HN 0.584 nan 8.310 nan 0.000 0.562 282 S N 0.879 116.612 115.700 0.055 0.000 2.370 282 S HA -0.145 4.325 4.470 -0.001 0.000 0.226 282 S C 2.677 177.307 174.600 0.051 0.000 1.033 282 S CA 1.818 60.046 58.200 0.046 0.000 1.011 282 S CB -1.297 61.923 63.200 0.033 0.000 0.852 282 S HN 0.898 nan 8.310 nan 0.000 0.457 283 Q N 1.589 121.419 119.800 0.051 0.000 2.079 283 Q HA -0.192 4.148 4.340 -0.001 0.000 0.200 283 Q C 1.693 177.726 176.000 0.055 0.000 0.974 283 Q CA 1.807 57.637 55.803 0.046 0.000 0.840 283 Q CB -1.167 27.594 28.738 0.039 0.000 0.898 283 Q HN 0.579 nan 8.270 nan 0.000 0.430 284 D N 0.126 120.572 120.400 0.076 0.000 2.116 284 D HA -0.151 4.489 4.640 -0.001 0.000 0.193 284 D C 1.887 178.213 176.300 0.043 0.000 0.998 284 D CA 1.690 55.736 54.000 0.077 0.000 0.836 284 D CB -0.102 40.779 40.800 0.134 0.000 0.951 284 D HN 0.397 nan 8.370 nan 0.000 0.449 285 M N 0.462 120.104 119.600 0.071 0.000 2.132 285 M HA -0.080 4.400 4.480 -0.001 0.000 0.263 285 M C 2.173 178.536 176.300 0.105 0.000 1.065 285 M CA 1.151 56.521 55.300 0.116 0.000 1.122 285 M CB -1.270 31.409 32.600 0.132 0.000 1.365 285 M HN -0.019 nan 8.290 nan 0.000 0.411 286 T N 0.211 114.808 114.554 0.072 0.000 2.821 286 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 286 T C 1.855 176.585 174.700 0.049 0.000 1.046 286 T CA 1.849 63.985 62.100 0.060 0.000 1.139 286 T CB -0.376 68.515 68.868 0.039 0.000 0.871 286 T HN 0.387 nan 8.240 nan 0.000 0.454 287 T N 2.429 117.008 114.554 0.041 0.000 2.674 287 T HA 0.058 4.407 4.350 -0.001 0.000 0.265 287 T C 1.985 176.753 174.700 0.113 0.000 1.039 287 T CA 0.897 63.031 62.100 0.057 0.000 1.150 287 T CB -0.472 68.436 68.868 0.066 0.000 0.864 287 T HN 0.230 nan 8.240 nan 0.000 0.427 288 L N 0.326 121.526 121.223 -0.039 0.000 2.141 288 L HA -0.027 4.312 4.340 -0.001 0.000 0.209 288 L C 2.265 179.036 176.870 -0.165 0.000 1.094 288 L CA 0.480 55.128 54.840 -0.320 0.000 0.763 288 L CB -0.381 41.069 42.059 -1.016 0.000 0.908 288 L HN 0.195 nan 8.230 nan 0.000 0.437 289 L N -0.360 120.897 121.223 0.056 0.000 2.291 289 L HA -0.107 4.232 4.340 -0.001 0.000 0.214 289 L C 2.680 179.645 176.870 0.159 0.000 1.120 289 L CA 1.727 56.702 54.840 0.225 0.000 0.799 289 L CB -0.726 41.460 42.059 0.211 0.000 0.925 289 L HN 0.337 nan 8.230 nan 0.000 0.446 290 S N -2.558 113.208 115.700 0.110 0.000 2.561 290 S HA -0.124 4.346 4.470 -0.001 0.000 0.225 290 S C 1.714 176.295 174.600 -0.032 0.000 0.977 290 S CA 0.208 58.416 58.200 0.013 0.000 0.926 290 S CB -0.630 62.529 63.200 -0.069 0.000 0.769 290 S HN 0.434 nan 8.310 nan 0.000 0.533 291 Y N 2.124 122.431 120.300 0.011 0.000 2.583 291 Y HA 0.286 4.836 4.550 -0.001 0.000 0.293 291 Y C 1.161 177.148 175.900 0.145 0.000 1.157 291 Y CA -0.469 57.668 58.100 0.063 0.000 1.315 291 Y CB -0.726 37.727 38.460 -0.011 0.000 1.021 291 Y HN 0.326 nan 8.280 nan 0.000 0.536 292 N N 1.451 120.287 118.700 0.226 0.000 2.412 292 N HA -0.033 4.706 4.740 -0.001 0.000 0.258 292 N C 0.370 175.961 175.510 0.135 0.000 1.236 292 N CA 0.523 53.696 53.050 0.205 0.000 0.882 292 N CB 0.439 39.003 38.487 0.129 0.000 1.066 292 N HN 0.210 nan 8.380 nan 0.000 0.465 293 R N 1.705 122.306 120.500 0.168 0.000 2.549 293 R HA 0.240 4.580 4.340 -0.001 0.000 0.361 293 R C -0.474 175.893 176.300 0.112 0.000 0.969 293 R CA -0.517 55.603 56.100 0.033 0.000 1.158 293 R CB -0.012 30.170 30.300 -0.196 0.000 1.456 293 R HN 0.563 nan 8.270 nan 0.000 0.540 294 N N 0.916 119.709 118.700 0.155 0.000 2.707 294 N HA -0.224 4.515 4.740 -0.001 0.000 0.253 294 N C -1.256 174.397 175.510 0.238 0.000 0.998 294 N CA 1.037 54.173 53.050 0.143 0.000 0.751 294 N CB -0.811 37.730 38.487 0.089 0.000 0.920 294 N HN 0.362 nan 8.380 nan 0.000 0.539 295 W N 1.741 123.124 121.300 0.138 0.000 2.291 295 W HA 0.377 5.036 4.660 -0.001 0.000 0.312 295 W C 0.389 177.054 176.519 0.243 0.000 1.061 295 W CA -1.036 56.434 57.345 0.208 0.000 1.296 295 W CB 0.448 30.098 29.460 0.317 0.000 1.223 295 W HN 0.041 nan 8.180 nan 0.000 0.421 296 R N 5.147 125.518 120.500 -0.215 0.000 2.265 296 R HA 0.357 4.697 4.340 -0.001 0.000 0.319 296 R C -0.123 175.868 176.300 -0.516 0.000 1.006 296 R CA -0.218 55.684 56.100 -0.329 0.000 0.880 296 R CB 1.332 31.459 30.300 -0.289 0.000 1.077 296 R HN 0.540 nan 8.270 nan 0.000 0.454 297 V N 2.994 122.635 119.914 -0.455 0.000 2.575 297 V HA -0.020 4.099 4.120 -0.001 0.000 0.242 297 V C 0.482 176.561 176.094 -0.025 0.000 1.045 297 V CA 0.613 62.690 62.300 -0.371 0.000 1.065 297 V CB 0.408 32.015 31.823 -0.359 0.000 0.717 297 V HN 0.763 nan 8.190 nan 0.000 0.467 298 C N 2.042 121.403 119.300 0.103 0.000 2.116 298 C HA 0.679 5.139 4.460 -0.001 0.000 0.367 298 C C 1.433 176.622 174.990 0.333 0.000 1.039 298 C CA -0.129 59.080 59.018 0.318 0.000 1.465 298 C CB -0.869 27.198 27.740 0.545 0.000 1.783 298 C HN 0.522 nan 8.230 nan 0.000 0.470 299 A N 2.054 125.032 122.820 0.263 0.000 2.390 299 A HA 0.362 4.682 4.320 -0.001 0.000 0.232 299 A C 0.969 178.863 177.584 0.518 0.000 1.233 299 A CA -0.150 52.078 52.037 0.318 0.000 0.907 299 A CB -0.171 18.943 19.000 0.191 0.000 0.967 299 A HN 0.898 nan 8.150 nan 0.000 0.512 300 L N -0.413 121.000 121.223 0.317 0.000 3.895 300 L HA -0.209 4.130 4.340 -0.001 0.000 0.511 300 L C 0.775 177.751 176.870 0.176 0.000 1.222 300 L CA 0.319 55.224 54.840 0.107 0.000 0.739 300 L CB -1.370 40.524 42.059 -0.275 0.000 1.425 300 L HN 0.506 nan 8.230 nan 0.000 0.817 301 L N -0.109 121.185 121.223 0.118 0.000 2.275 301 L HA -0.140 4.200 4.340 -0.001 0.000 0.215 301 L C 2.218 179.060 176.870 -0.047 0.000 1.119 301 L CA 1.292 56.160 54.840 0.046 0.000 0.790 301 L CB -0.362 41.731 42.059 0.055 0.000 0.919 301 L HN 0.892 nan 8.230 nan 0.000 0.443 302 S N -1.755 113.916 115.700 -0.048 0.000 2.500 302 S HA -0.135 4.335 4.470 -0.001 0.000 0.239 302 S C 1.320 175.869 174.600 -0.086 0.000 0.989 302 S CA 0.549 58.699 58.200 -0.084 0.000 0.951 302 S CB -0.592 62.531 63.200 -0.129 0.000 0.759 302 S HN 0.473 nan 8.310 nan 0.000 0.523 303 C N 2.404 121.652 119.300 -0.085 0.000 2.976 303 C HA 0.372 4.832 4.460 -0.001 0.000 0.274 303 C C 2.306 177.143 174.990 -0.255 0.000 1.487 303 C CA -0.182 58.799 59.018 -0.061 0.000 1.789 303 C CB -1.250 26.524 27.740 0.056 0.000 2.771 303 C HN 0.798 nan 8.230 nan 0.000 0.551 304 T N -1.068 113.186 114.554 -0.501 0.000 2.929 304 T HA -0.134 4.216 4.350 -0.001 0.000 0.271 304 T C 1.592 176.139 174.700 -0.254 0.000 1.085 304 T CA 1.936 63.506 62.100 -0.884 0.000 1.125 304 T CB -0.310 68.279 68.868 -0.466 0.000 0.874 304 T HN 0.591 nan 8.240 nan 0.000 0.494 305 S N -0.363 115.286 115.700 -0.085 0.000 2.577 305 S HA 0.165 4.635 4.470 -0.001 0.000 0.219 305 S C 0.343 174.984 174.600 0.069 0.000 0.962 305 S CA -0.711 57.500 58.200 0.019 0.000 0.921 305 S CB -0.780 62.414 63.200 -0.009 0.000 0.789 305 S HN 0.726 nan 8.310 nan 0.000 0.497 306 H N 2.843 121.923 119.070 0.017 0.000 2.764 306 H HA 0.264 4.820 4.556 -0.001 0.000 0.341 306 H C 1.539 176.921 175.328 0.090 0.000 1.072 306 H CA 0.225 56.307 56.048 0.057 0.000 1.444 306 H CB 1.027 30.839 29.762 0.084 0.000 1.458 306 H HN 0.295 nan 8.280 nan 0.000 0.572 307 K N 2.575 122.784 120.400 -0.317 0.000 2.152 307 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 307 K C 0.002 176.605 176.600 0.005 0.000 1.048 307 K CA 1.835 58.039 56.287 -0.137 0.000 0.933 307 K CB 0.291 32.667 32.500 -0.207 0.000 0.721 307 K HN 0.540 nan 8.250 nan 0.000 0.447 308 D N 0.173 120.658 120.400 0.140 0.000 2.427 308 D HA -0.008 4.632 4.640 -0.001 0.000 0.224 308 D C -0.741 175.605 176.300 0.077 0.000 1.157 308 D CA -0.296 53.777 54.000 0.123 0.000 0.828 308 D CB -0.152 40.712 40.800 0.108 0.000 0.974 308 D HN 0.179 nan 8.370 nan 0.000 0.498 309 Y N 3.396 123.712 120.300 0.027 0.000 2.650 309 Y HA 0.057 4.607 4.550 -0.001 0.000 0.331 309 Y C -1.313 174.420 175.900 -0.278 0.000 1.165 309 Y CA -1.399 56.614 58.100 -0.145 0.000 1.473 309 Y CB 1.033 39.417 38.460 -0.127 0.000 1.224 309 Y HN -0.065 nan 8.280 nan 0.000 0.533 310 P HA -0.043 nan 4.420 nan 0.000 0.235 310 P C 0.338 177.263 177.300 -0.624 0.000 1.177 310 P CA 1.169 63.770 63.100 -0.832 0.000 0.785 310 P CB 0.123 31.213 31.700 -1.017 0.000 0.885 311 F N -1.498 117.983 119.950 -0.782 0.000 2.639 311 F HA 0.197 4.724 4.527 -0.001 0.000 0.300 311 F C 2.136 177.888 175.800 -0.079 0.000 1.109 311 F CA -0.494 57.280 58.000 -0.376 0.000 1.335 311 F CB -0.206 38.592 39.000 -0.336 0.000 1.014 311 F HN -0.061 nan 8.300 nan 0.000 0.537 312 H N -0.107 119.109 119.070 0.244 0.000 2.436 312 H HA 0.062 4.617 4.556 -0.001 0.000 0.294 312 H C 1.080 176.498 175.328 0.151 0.000 1.048 312 H CA 0.626 56.819 56.048 0.242 0.000 1.353 312 H CB 0.022 29.916 29.762 0.221 0.000 1.414 312 H HN 0.140 nan 8.280 nan 0.000 0.536 313 E N 1.144 121.468 120.200 0.207 0.000 2.408 313 E HA -0.052 4.298 4.350 -0.001 0.000 0.259 313 E C 1.343 178.041 176.600 0.163 0.000 1.110 313 E CA 0.025 56.503 56.400 0.130 0.000 0.929 313 E CB 1.181 30.901 29.700 0.034 0.000 0.971 313 E HN 0.408 nan 8.360 nan 0.000 0.438 314 E N 1.124 121.422 120.200 0.163 0.000 2.047 314 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 314 E C 0.319 177.111 176.600 0.320 0.000 0.987 314 E CA 1.075 57.614 56.400 0.231 0.000 0.799 314 E CB 0.192 30.057 29.700 0.276 0.000 0.752 314 E HN 0.403 nan 8.360 nan 0.000 0.449 315 F N 0.000 119.982 119.950 0.054 0.000 2.286 315 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 315 F CA 0.000 58.019 58.000 0.032 0.000 1.383 315 F CB 0.000 38.946 39.000 -0.090 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574