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 2hmi_1_D DATA FIRST_RESID 1 DATA SEQUENCE QITLKESGPG IVQPSQPFRL TcTFSGFSLS TSGIGVTWIR QPSGKGLEWL DATA SEQUENCE ATIWWDDDNR YNPSLKSRLT VSKDTSNNQA FLNMMTVETA DTAIYYcAQS DATA SEQUENCE AITSVTDSAM DHWGQGTSVT VSSAATTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.972 176.000 -0.047 0.000 1.003 1 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 1 Q CB 0.000 28.720 28.738 -0.029 0.000 1.108 2 I N 0.401 120.916 120.570 -0.092 0.000 2.892 2 I HA 0.427 4.597 4.170 0.000 0.000 0.287 2 I C -0.515 175.571 176.117 -0.051 0.000 1.205 2 I CA 0.617 61.885 61.300 -0.053 0.000 1.409 2 I CB 0.042 38.063 38.000 0.035 0.000 1.367 2 I HN 0.720 nan 8.210 nan 0.000 0.597 3 T N 4.989 119.557 114.554 0.024 0.000 2.885 3 T HA 0.693 5.043 4.350 0.000 0.000 0.322 3 T C -0.516 174.242 174.700 0.097 0.000 1.387 3 T CA -0.992 61.145 62.100 0.063 0.000 1.041 3 T CB 1.772 70.662 68.868 0.036 0.000 1.287 3 T HN 0.932 nan 8.240 nan 0.000 0.491 4 L N -0.717 120.579 121.223 0.121 0.000 2.476 4 L HA 0.824 5.164 4.340 0.000 0.000 0.269 4 L C -0.912 175.997 176.870 0.065 0.000 0.965 4 L CA -1.015 53.895 54.840 0.117 0.000 0.845 4 L CB 2.080 44.251 42.059 0.187 0.000 1.259 4 L HN 0.808 nan 8.230 nan 0.000 0.403 5 K N 2.060 122.475 120.400 0.024 0.000 2.203 5 K HA 0.648 4.968 4.320 0.000 0.000 0.251 5 K C -1.064 175.538 176.600 0.004 0.000 0.944 5 K CA -0.424 55.869 56.287 0.011 0.000 0.829 5 K CB 1.943 34.441 32.500 -0.004 0.000 1.125 5 K HN 0.808 nan 8.250 nan 0.000 0.430 6 E N 0.629 120.843 120.200 0.023 0.000 2.281 6 E HA 0.485 4.835 4.350 0.000 0.000 0.262 6 E C -1.437 175.196 176.600 0.056 0.000 0.933 6 E CA -0.997 55.447 56.400 0.074 0.000 0.809 6 E CB 1.933 31.735 29.700 0.170 0.000 1.242 6 E HN 0.536 nan 8.360 nan 0.000 0.418 7 S N -0.934 114.812 115.700 0.076 0.000 2.536 7 S HA 0.903 5.373 4.470 0.000 0.000 0.271 7 S C -0.204 174.405 174.600 0.014 0.000 1.134 7 S CA -0.640 57.577 58.200 0.028 0.000 0.897 7 S CB 1.759 64.969 63.200 0.017 0.000 1.094 7 S HN 0.819 nan 8.310 nan 0.000 0.473 8 G N 0.562 109.338 108.800 -0.040 0.000 3.021 8 G HA2 0.765 4.725 3.960 0.000 0.000 0.290 8 G HA3 0.765 4.725 3.960 0.000 0.000 0.290 8 G C -2.341 172.501 174.900 -0.096 0.000 1.291 8 G CA -1.090 43.949 45.100 -0.102 0.000 0.834 8 G HN 0.573 nan 8.290 nan 0.000 0.564 9 P HA 0.165 nan 4.420 nan 0.000 0.257 9 P C 1.408 178.650 177.300 -0.097 0.000 1.241 9 P CA 1.313 64.357 63.100 -0.094 0.000 0.816 9 P CB 0.893 32.543 31.700 -0.084 0.000 1.150 10 G N 1.311 110.029 108.800 -0.137 0.000 3.078 10 G HA2 -0.279 3.681 3.960 0.000 0.000 0.227 10 G HA3 -0.279 3.681 3.960 0.000 0.000 0.227 10 G C 0.158 175.003 174.900 -0.092 0.000 1.306 10 G CA 0.465 45.504 45.100 -0.102 0.000 0.841 10 G HN 0.409 nan 8.290 nan 0.000 0.530 11 I N 0.363 120.897 120.570 -0.061 0.000 2.582 11 I HA 0.629 4.799 4.170 0.000 0.000 0.292 11 I C -0.789 175.337 176.117 0.014 0.000 1.066 11 I CA -1.157 60.138 61.300 -0.008 0.000 1.053 11 I CB 2.559 40.587 38.000 0.046 0.000 1.241 11 I HN 0.053 nan 8.210 nan 0.000 0.421 12 V N 4.730 124.674 119.914 0.049 0.000 2.612 12 V HA 0.239 4.359 4.120 0.000 0.000 0.301 12 V C -0.269 175.894 176.094 0.115 0.000 1.059 12 V CA -0.630 61.726 62.300 0.094 0.000 0.886 12 V CB 1.840 33.756 31.823 0.155 0.000 1.007 12 V HN 0.750 nan 8.190 nan 0.000 0.426 13 Q N 5.265 125.121 119.800 0.094 0.000 2.274 13 Q HA 0.161 4.501 4.340 0.000 0.000 0.280 13 Q C -2.312 173.733 176.000 0.076 0.000 1.047 13 Q CA -1.194 54.653 55.803 0.073 0.000 0.907 13 Q CB 0.927 29.693 28.738 0.047 0.000 1.171 13 Q HN 0.438 nan 8.270 nan 0.000 0.381 14 P HA -0.166 nan 4.420 nan 0.000 0.264 14 P C -0.066 177.260 177.300 0.043 0.000 1.179 14 P CA 1.160 64.298 63.100 0.064 0.000 0.763 14 P CB 0.710 32.438 31.700 0.047 0.000 0.806 15 S N -0.419 115.303 115.700 0.038 0.000 2.261 15 S HA -0.192 4.278 4.470 0.000 0.000 0.247 15 S C 0.432 175.039 174.600 0.010 0.000 1.195 15 S CA 0.646 58.856 58.200 0.017 0.000 1.464 15 S CB -1.747 61.460 63.200 0.011 0.000 1.835 15 S HN 0.509 nan 8.310 nan 0.000 0.598 16 Q N 2.776 122.593 119.800 0.028 0.000 2.249 16 Q HA 0.683 5.023 4.340 0.000 0.000 0.226 16 Q C -2.476 173.535 176.000 0.019 0.000 0.983 16 Q CA -1.397 54.421 55.803 0.025 0.000 0.930 16 Q CB 1.235 30.000 28.738 0.044 0.000 1.193 16 Q HN 0.517 nan 8.270 nan 0.000 0.508 17 P HA 0.547 nan 4.420 nan 0.000 0.290 17 P C -1.306 176.024 177.300 0.049 0.000 1.302 17 P CA -0.495 62.558 63.100 -0.078 0.000 0.893 17 P CB 1.318 32.951 31.700 -0.111 0.000 1.272 18 F N -2.647 117.264 119.950 -0.065 0.000 2.685 18 F HA 0.799 5.326 4.527 0.000 0.000 0.315 18 F C -1.014 174.718 175.800 -0.113 0.000 1.126 18 F CA -1.486 56.461 58.000 -0.089 0.000 0.950 18 F CB 1.636 40.566 39.000 -0.116 0.000 1.360 18 F HN 0.207 nan 8.300 nan 0.000 0.469 19 R N 2.133 122.795 120.500 0.269 0.000 2.518 19 R HA 0.636 4.976 4.340 0.000 0.000 0.296 19 R C -2.080 174.271 176.300 0.085 0.000 1.080 19 R CA -0.508 55.669 56.100 0.128 0.000 0.922 19 R CB 1.271 31.613 30.300 0.070 0.000 1.184 19 R HN 0.862 nan 8.270 nan 0.000 0.445 20 L N 2.886 124.093 121.223 -0.026 0.000 2.343 20 L HA 0.586 4.927 4.340 0.000 0.000 0.275 20 L C -0.093 176.789 176.870 0.021 0.000 1.056 20 L CA -0.798 53.974 54.840 -0.114 0.000 0.804 20 L CB 2.058 43.901 42.059 -0.360 0.000 1.203 20 L HN 0.591 nan 8.230 nan 0.000 0.440 21 T N 0.490 115.160 114.554 0.192 0.000 2.863 21 T HA 0.253 4.603 4.350 0.000 0.000 0.285 21 T C -0.924 173.943 174.700 0.279 0.000 1.009 21 T CA -0.382 61.830 62.100 0.186 0.000 0.989 21 T CB 1.750 70.651 68.868 0.055 0.000 1.004 21 T HN 0.663 nan 8.240 nan 0.000 0.455 22 c N 4.208 122.876 118.600 0.112 0.000 2.301 22 c HA 0.553 5.123 4.570 0.000 0.000 0.313 22 c C 0.341 174.327 174.090 -0.174 0.000 1.121 22 c CA -0.405 55.889 56.329 -0.058 0.000 1.507 22 c CB -1.563 40.734 42.510 -0.356 0.000 1.975 22 c HN 0.918 nan 8.230 nan 0.000 0.425 23 T N 7.336 121.774 114.554 -0.193 0.000 2.747 23 T HA 0.426 4.776 4.350 0.000 0.000 0.301 23 T C -0.320 174.227 174.700 -0.255 0.000 0.952 23 T CA 0.059 61.950 62.100 -0.349 0.000 0.983 23 T CB -0.315 68.413 68.868 -0.234 0.000 0.930 23 T HN 0.600 nan 8.240 nan 0.000 0.494 24 F N 0.550 120.350 119.950 -0.249 0.000 2.432 24 F HA 0.790 5.317 4.527 0.000 0.000 0.329 24 F C 0.264 175.834 175.800 -0.383 0.000 1.076 24 F CA -1.402 56.398 58.000 -0.332 0.000 1.018 24 F CB 1.093 39.775 39.000 -0.530 0.000 1.201 24 F HN 0.369 nan 8.300 nan 0.000 0.489 25 S N -0.099 115.526 115.700 -0.126 0.000 2.776 25 S HA 0.752 5.222 4.470 0.000 0.000 0.284 25 S C 0.016 174.542 174.600 -0.123 0.000 1.160 25 S CA -0.200 57.913 58.200 -0.144 0.000 1.051 25 S CB 0.934 64.076 63.200 -0.097 0.000 1.037 25 S HN 1.662 nan 8.310 nan 0.000 0.485 26 G N 2.692 111.404 108.800 -0.146 0.000 4.077 26 G HA2 0.001 3.961 3.960 0.000 0.000 0.199 26 G HA3 0.001 3.961 3.960 0.000 0.000 0.199 26 G C -0.192 174.723 174.900 0.024 0.000 1.302 26 G CA 0.067 45.142 45.100 -0.042 0.000 0.918 26 G HN 0.869 nan 8.290 nan 0.000 0.369 27 F N 1.673 121.625 119.950 0.003 0.000 2.561 27 F HA 0.893 5.420 4.527 0.000 0.000 0.312 27 F C 0.444 176.273 175.800 0.049 0.000 1.105 27 F CA -0.584 57.401 58.000 -0.025 0.000 1.092 27 F CB 0.663 39.591 39.000 -0.119 0.000 1.893 27 F HN 0.743 nan 8.300 nan 0.000 0.555 28 S N -0.729 115.180 115.700 0.349 0.000 2.542 28 S HA 0.403 4.873 4.470 0.000 0.000 0.276 28 S C -0.974 173.811 174.600 0.308 0.000 1.148 28 S CA -0.899 57.456 58.200 0.258 0.000 0.886 28 S CB 1.013 64.312 63.200 0.166 0.000 1.109 28 S HN 0.780 nan 8.310 nan 0.000 0.458 29 L N 2.543 123.952 121.223 0.309 0.000 2.777 29 L HA 0.242 4.582 4.340 0.000 0.000 0.244 29 L C 0.761 177.810 176.870 0.298 0.000 1.235 29 L CA 0.113 55.115 54.840 0.269 0.000 1.062 29 L CB -0.658 41.575 42.059 0.291 0.000 1.340 29 L HN 0.889 nan 8.230 nan 0.000 0.439 30 S N -2.233 113.624 115.700 0.262 0.000 2.665 30 S HA 0.285 4.755 4.470 0.000 0.000 0.235 30 S C -0.033 174.693 174.600 0.209 0.000 1.084 30 S CA -0.558 57.816 58.200 0.291 0.000 1.151 30 S CB 0.516 63.848 63.200 0.220 0.000 1.151 30 S HN 0.108 nan 8.310 nan 0.000 0.461 31 T N 0.826 115.431 114.554 0.084 0.000 3.031 31 T HA 0.360 4.710 4.350 0.000 0.000 0.305 31 T C 0.970 175.272 174.700 -0.664 0.000 0.985 31 T CA -0.646 61.353 62.100 -0.168 0.000 1.008 31 T CB 1.553 70.364 68.868 -0.095 0.000 1.005 31 T HN 0.083 nan 8.240 nan 0.000 0.444 32 S N 2.785 117.767 115.700 -1.197 0.000 2.509 32 S HA -0.267 4.203 4.470 0.000 0.000 0.285 32 S C 2.192 175.965 174.600 -1.377 0.000 1.185 32 S CA 2.352 59.288 58.200 -2.108 0.000 1.152 32 S CB -0.412 62.220 63.200 -0.947 0.000 1.088 32 S HN 0.974 nan 8.310 nan 0.000 0.446 33 G N 0.371 108.786 108.800 -0.643 0.000 2.744 33 G HA2 0.252 4.212 3.960 0.000 0.000 0.211 33 G HA3 0.252 4.212 3.960 0.000 0.000 0.211 33 G C 0.560 175.339 174.900 -0.202 0.000 1.146 33 G CA -0.241 44.675 45.100 -0.307 0.000 0.787 33 G HN 0.295 nan 8.290 nan 0.000 0.534 34 I N 0.994 121.404 120.570 -0.267 0.000 3.437 34 I HA 0.516 4.686 4.170 0.000 0.000 0.274 34 I C 1.019 176.994 176.117 -0.236 0.000 1.215 34 I CA 0.199 61.343 61.300 -0.260 0.000 1.215 34 I CB -0.124 37.762 38.000 -0.190 0.000 1.441 34 I HN 0.181 nan 8.210 nan 0.000 0.677 35 G N 0.656 109.192 108.800 -0.441 0.000 2.356 35 G HA2 0.538 4.498 3.960 0.000 0.000 0.294 35 G HA3 0.538 4.498 3.960 0.000 0.000 0.294 35 G C -1.668 172.850 174.900 -0.637 0.000 1.423 35 G CA -0.336 44.433 45.100 -0.551 0.000 0.806 35 G HN 0.697 nan 8.290 nan 0.000 0.527 36 V N -2.311 117.250 119.914 -0.589 0.000 2.668 36 V HA 0.873 4.993 4.120 0.000 0.000 0.304 36 V C -0.411 175.355 176.094 -0.548 0.000 1.071 36 V CA -0.744 61.222 62.300 -0.556 0.000 0.894 36 V CB 1.306 32.861 31.823 -0.447 0.000 1.008 36 V HN 0.892 nan 8.190 nan 0.000 0.425 37 T N 4.139 118.338 114.554 -0.593 0.000 2.824 37 T HA 0.563 4.913 4.350 0.000 0.000 0.282 37 T C -1.156 173.211 174.700 -0.554 0.000 0.993 37 T CA -0.061 61.746 62.100 -0.489 0.000 0.967 37 T CB 1.262 69.912 68.868 -0.362 0.000 0.960 37 T HN 0.734 nan 8.240 nan 0.000 0.441 38 W N 3.623 124.715 121.300 -0.346 0.000 2.314 38 W HA 0.633 5.293 4.660 -0.000 0.000 0.310 38 W C -0.556 175.778 176.519 -0.308 0.000 1.075 38 W CA -0.706 56.489 57.345 -0.249 0.000 1.253 38 W CB 0.404 29.770 29.460 -0.157 0.000 1.238 38 W HN 0.393 nan 8.180 nan 0.000 0.440 39 I N 3.484 124.040 120.570 -0.024 0.000 2.404 39 I HA 0.403 4.573 4.170 0.000 0.000 0.293 39 I C 0.093 176.227 176.117 0.027 0.000 0.992 39 I CA -1.043 60.207 61.300 -0.083 0.000 1.149 39 I CB 1.567 39.424 38.000 -0.239 0.000 1.315 39 I HN 0.286 nan 8.210 nan 0.000 0.446 40 R N 4.434 124.904 120.500 -0.050 0.000 2.460 40 R HA 0.508 4.848 4.340 0.000 0.000 0.303 40 R C -0.881 175.355 176.300 -0.106 0.000 0.968 40 R CA -0.633 55.364 56.100 -0.171 0.000 0.889 40 R CB 1.247 31.313 30.300 -0.389 0.000 1.123 40 R HN 0.667 nan 8.270 nan 0.000 0.455 41 Q N 5.648 125.416 119.800 -0.054 0.000 2.401 41 Q HA 0.390 4.730 4.340 0.000 0.000 0.260 41 Q C -2.450 173.560 176.000 0.017 0.000 1.034 41 Q CA -2.178 53.627 55.803 0.004 0.000 0.737 41 Q CB 1.842 30.615 28.738 0.058 0.000 1.227 41 Q HN 0.369 nan 8.270 nan 0.000 0.488 42 P HA 0.046 nan 4.420 nan 0.000 0.273 42 P C -0.808 176.520 177.300 0.047 0.000 1.250 42 P CA -0.279 62.832 63.100 0.018 0.000 0.793 42 P CB 0.707 32.418 31.700 0.018 0.000 1.011 43 S N 1.002 116.737 115.700 0.058 0.000 2.589 43 S HA 0.283 4.753 4.470 0.000 0.000 0.306 43 S C 1.563 176.194 174.600 0.051 0.000 1.221 43 S CA 0.980 59.218 58.200 0.062 0.000 1.159 43 S CB -1.457 61.786 63.200 0.072 0.000 0.990 43 S HN 0.901 nan 8.310 nan 0.000 0.514 44 G N 3.431 112.260 108.800 0.048 0.000 2.245 44 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 44 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 44 G C 0.318 175.238 174.900 0.034 0.000 0.985 44 G CA 0.480 45.604 45.100 0.039 0.000 0.625 44 G HN 0.576 nan 8.290 nan 0.000 0.536 45 K N 0.394 120.815 120.400 0.035 0.000 2.386 45 K HA 0.520 4.840 4.320 0.000 0.000 0.249 45 K C 1.520 178.135 176.600 0.025 0.000 1.055 45 K CA -0.126 56.178 56.287 0.029 0.000 0.930 45 K CB 0.191 32.709 32.500 0.029 0.000 1.230 45 K HN 0.239 nan 8.250 nan 0.000 0.507 46 G N 0.022 108.836 108.800 0.023 0.000 2.714 46 G HA2 0.350 4.310 3.960 0.000 0.000 0.197 46 G HA3 0.350 4.310 3.960 0.000 0.000 0.197 46 G C -0.604 174.306 174.900 0.017 0.000 1.449 46 G CA -0.724 44.388 45.100 0.019 0.000 1.065 46 G HN 0.277 nan 8.290 nan 0.000 0.575 47 L N 0.514 121.753 121.223 0.027 0.000 2.289 47 L HA 0.462 4.802 4.340 0.000 0.000 0.285 47 L C -0.142 176.770 176.870 0.069 0.000 1.049 47 L CA -0.297 54.566 54.840 0.039 0.000 0.804 47 L CB 1.595 43.700 42.059 0.076 0.000 1.195 47 L HN 0.562 nan 8.230 nan 0.000 0.428 48 E N 2.348 122.585 120.200 0.061 0.000 2.199 48 E HA 0.200 4.550 4.350 0.000 0.000 0.269 48 E C -1.666 175.022 176.600 0.146 0.000 0.899 48 E CA -0.785 55.675 56.400 0.100 0.000 0.772 48 E CB 1.859 31.591 29.700 0.053 0.000 1.155 48 E HN 0.477 nan 8.360 nan 0.000 0.408 49 W N 6.593 127.905 121.300 0.020 0.000 2.331 49 W HA 0.289 4.949 4.660 0.000 0.000 0.306 49 W C -0.485 176.064 176.519 0.050 0.000 1.162 49 W CA -0.407 56.952 57.345 0.023 0.000 1.232 49 W CB 0.566 30.042 29.460 0.026 0.000 1.235 49 W HN 0.639 nan 8.180 nan 0.000 0.479 50 L N 4.652 125.530 121.223 -0.574 0.000 2.194 50 L HA 0.518 4.858 4.340 0.000 0.000 0.197 50 L C 1.019 177.230 176.870 -1.098 0.000 1.106 50 L CA 0.466 54.997 54.840 -0.515 0.000 0.785 50 L CB -0.881 41.030 42.059 -0.246 0.000 0.960 50 L HN 0.507 nan 8.230 nan 0.000 0.465 51 A N -1.270 120.732 122.820 -1.364 0.000 2.581 51 A HA 0.718 5.038 4.320 0.000 0.000 0.290 51 A C -1.161 175.982 177.584 -0.735 0.000 1.119 51 A CA -0.341 50.948 52.037 -1.247 0.000 0.670 51 A CB 1.578 20.104 19.000 -0.790 0.000 1.280 51 A HN 0.005 nan 8.150 nan 0.000 0.425 52 T N 1.006 115.467 114.554 -0.155 0.000 2.921 52 T HA 0.549 4.899 4.350 0.000 0.000 0.297 52 T C -0.792 173.877 174.700 -0.053 0.000 1.013 52 T CA -0.073 62.024 62.100 -0.005 0.000 0.990 52 T CB 0.771 69.855 68.868 0.361 0.000 1.023 52 T HN 0.490 nan 8.240 nan 0.000 0.447 53 I N 2.578 123.021 120.570 -0.212 0.000 2.353 53 I HA 0.486 4.656 4.170 0.000 0.000 0.293 53 I C -0.827 175.154 176.117 -0.226 0.000 0.992 53 I CA -0.577 60.677 61.300 -0.076 0.000 1.268 53 I CB 1.101 39.107 38.000 0.009 0.000 1.387 53 I HN 0.537 nan 8.210 nan 0.000 0.478 54 W N 5.781 127.150 121.300 0.116 0.000 2.666 54 W HA 0.278 4.938 4.660 0.000 0.000 0.334 54 W C 0.929 177.573 176.519 0.208 0.000 1.051 54 W CA -0.635 56.819 57.345 0.182 0.000 1.224 54 W CB 0.832 30.399 29.460 0.180 0.000 1.405 54 W HN 0.588 nan 8.180 nan 0.000 0.513 55 W N 1.955 123.420 121.300 0.275 0.000 2.290 55 W HA -0.300 4.360 4.660 0.000 0.000 0.318 55 W C 1.181 177.802 176.519 0.170 0.000 1.248 55 W CA 2.190 59.645 57.345 0.184 0.000 1.263 55 W CB -1.580 27.975 29.460 0.158 0.000 1.147 55 W HN 0.493 nan 8.180 nan 0.000 0.494 56 D N 0.718 120.709 120.400 -0.681 0.000 2.348 56 D HA -0.129 4.511 4.640 0.000 0.000 0.248 56 D C 0.746 176.909 176.300 -0.229 0.000 1.142 56 D CA 1.401 54.966 54.000 -0.726 0.000 0.904 56 D CB -1.006 39.225 40.800 -0.949 0.000 0.901 56 D HN 0.338 nan 8.370 nan 0.000 0.523 57 D N -0.422 119.959 120.400 -0.031 0.000 2.911 57 D HA -0.241 4.399 4.640 0.000 0.000 0.199 57 D C -0.626 175.728 176.300 0.091 0.000 1.041 57 D CA 1.194 55.225 54.000 0.051 0.000 1.013 57 D CB -1.726 39.083 40.800 0.014 0.000 1.093 57 D HN 0.365 nan 8.370 nan 0.000 0.431 58 D N 0.747 121.195 120.400 0.081 0.000 2.367 58 D HA 0.189 4.829 4.640 0.000 0.000 0.255 58 D C -0.151 176.309 176.300 0.266 0.000 1.300 58 D CA 0.005 54.074 54.000 0.115 0.000 0.959 58 D CB -0.567 40.240 40.800 0.011 0.000 1.064 58 D HN 0.586 nan 8.370 nan 0.000 0.509 59 N N 1.940 120.795 118.700 0.259 0.000 2.473 59 N HA 0.531 5.271 4.740 0.000 0.000 0.291 59 N C -0.631 175.082 175.510 0.338 0.000 1.083 59 N CA -0.958 52.269 53.050 0.295 0.000 0.951 59 N CB 1.361 40.006 38.487 0.263 0.000 1.164 59 N HN 0.048 nan 8.380 nan 0.000 0.480 60 R N 1.451 122.124 120.500 0.288 0.000 2.621 60 R HA 0.352 4.692 4.340 0.000 0.000 0.284 60 R C -1.321 175.150 176.300 0.285 0.000 0.998 60 R CA -0.630 55.715 56.100 0.407 0.000 0.895 60 R CB 0.935 31.503 30.300 0.446 0.000 1.195 60 R HN 0.601 nan 8.270 nan 0.000 0.450 61 Y N 0.256 120.747 120.300 0.317 0.000 2.675 61 Y HA 0.305 4.855 4.550 0.000 0.000 0.328 61 Y C 0.708 176.868 175.900 0.433 0.000 1.092 61 Y CA -1.505 56.719 58.100 0.207 0.000 1.190 61 Y CB 0.819 39.336 38.460 0.096 0.000 1.350 61 Y HN 0.541 nan 8.280 nan 0.000 0.525 62 N N 2.772 121.758 118.700 0.477 0.000 2.472 62 N HA 0.196 4.936 4.740 0.000 0.000 0.277 62 N C -1.974 173.722 175.510 0.310 0.000 1.081 62 N CA -1.960 51.399 53.050 0.514 0.000 0.973 62 N CB 1.121 39.833 38.487 0.376 0.000 1.105 62 N HN 0.202 nan 8.380 nan 0.000 0.470 63 P HA -0.161 nan 4.420 nan 0.000 0.222 63 P C 0.697 178.066 177.300 0.114 0.000 1.142 63 P CA 0.998 64.189 63.100 0.153 0.000 0.788 63 P CB 0.312 32.083 31.700 0.119 0.000 0.767 64 S N -1.852 113.923 115.700 0.126 0.000 2.528 64 S HA 0.157 4.628 4.470 0.000 0.000 0.219 64 S C 1.573 176.220 174.600 0.077 0.000 0.985 64 S CA 0.023 58.278 58.200 0.091 0.000 0.914 64 S CB -0.334 62.921 63.200 0.092 0.000 0.776 64 S HN 0.054 nan 8.310 nan 0.000 0.526 65 L N -0.137 121.143 121.223 0.094 0.000 2.766 65 L HA 0.316 4.656 4.340 0.000 0.000 0.241 65 L C 2.149 179.047 176.870 0.047 0.000 1.080 65 L CA -0.013 54.869 54.840 0.069 0.000 0.909 65 L CB -0.365 41.742 42.059 0.079 0.000 1.277 65 L HN 0.087 nan 8.230 nan 0.000 0.510 66 K N 1.548 121.987 120.400 0.066 0.000 2.227 66 K HA -0.298 4.022 4.320 0.000 0.000 0.208 66 K C 2.007 178.523 176.600 -0.139 0.000 1.045 66 K CA 2.278 58.515 56.287 -0.083 0.000 0.931 66 K CB -0.126 32.315 32.500 -0.098 0.000 0.721 66 K HN 0.467 nan 8.250 nan 0.000 0.469 67 S N 0.667 116.327 115.700 -0.067 0.000 2.370 67 S HA -0.187 4.283 4.470 0.000 0.000 0.226 67 S C 1.603 176.158 174.600 -0.075 0.000 1.033 67 S CA 1.338 59.498 58.200 -0.067 0.000 1.011 67 S CB -0.378 62.801 63.200 -0.035 0.000 0.852 67 S HN 0.585 nan 8.310 nan 0.000 0.457 68 R N -0.170 120.292 120.500 -0.064 0.000 2.613 68 R HA 0.622 4.962 4.340 0.000 0.000 0.361 68 R C -0.746 175.500 176.300 -0.091 0.000 1.072 68 R CA -0.468 55.584 56.100 -0.081 0.000 1.089 68 R CB -0.094 30.161 30.300 -0.075 0.000 1.343 68 R HN 0.338 nan 8.270 nan 0.000 0.571 69 L N 0.357 121.542 121.223 -0.063 0.000 2.381 69 L HA 0.620 4.960 4.340 0.000 0.000 0.268 69 L C -1.213 175.685 176.870 0.048 0.000 0.997 69 L CA -0.198 54.651 54.840 0.014 0.000 0.818 69 L CB 2.650 44.801 42.059 0.152 0.000 1.310 69 L HN 0.118 nan 8.230 nan 0.000 0.416 70 T N 3.761 118.419 114.554 0.173 0.000 3.041 70 T HA 0.649 4.999 4.350 0.000 0.000 0.321 70 T C -1.342 173.520 174.700 0.270 0.000 1.184 70 T CA -0.122 62.147 62.100 0.283 0.000 1.050 70 T CB 0.968 69.870 68.868 0.056 0.000 1.159 70 T HN 0.773 nan 8.240 nan 0.000 0.469 71 V N 2.256 122.383 119.914 0.354 0.000 2.994 71 V HA 1.066 5.186 4.120 0.000 0.000 0.318 71 V C -0.225 176.005 176.094 0.227 0.000 1.085 71 V CA -0.279 62.132 62.300 0.185 0.000 0.998 71 V CB 1.588 33.444 31.823 0.054 0.000 1.063 71 V HN 1.260 nan 8.190 nan 0.000 0.447 72 S N 1.012 116.887 115.700 0.291 0.000 2.688 72 S HA 0.881 5.351 4.470 0.000 0.000 0.275 72 S C -1.127 173.754 174.600 0.468 0.000 1.175 72 S CA -0.582 57.803 58.200 0.309 0.000 0.818 72 S CB 1.872 65.191 63.200 0.199 0.000 1.157 72 S HN 1.774 nan 8.310 nan 0.000 0.482 73 K N -0.335 120.334 120.400 0.449 0.000 2.604 73 K HA 0.385 4.705 4.320 0.000 0.000 0.313 73 K C -2.131 174.701 176.600 0.387 0.000 1.206 73 K CA -0.376 56.199 56.287 0.480 0.000 1.059 73 K CB 0.320 33.032 32.500 0.354 0.000 1.363 73 K HN 0.487 nan 8.250 nan 0.000 0.494 74 D N 2.994 123.694 120.400 0.500 0.000 2.498 74 D HA 0.069 4.709 4.640 0.000 0.000 0.229 74 D C 0.296 176.710 176.300 0.191 0.000 1.188 74 D CA 0.173 54.343 54.000 0.283 0.000 1.028 74 D CB 0.704 41.670 40.800 0.278 0.000 1.087 74 D HN 0.556 nan 8.370 nan 0.000 0.510 75 T N 0.847 115.511 114.554 0.184 0.000 2.685 75 T HA -0.297 4.053 4.350 0.000 0.000 0.268 75 T C 2.105 176.864 174.700 0.099 0.000 1.034 75 T CA 1.730 63.932 62.100 0.171 0.000 1.149 75 T CB -0.462 68.512 68.868 0.177 0.000 0.860 75 T HN 0.570 nan 8.240 nan 0.000 0.449 76 S N 2.223 117.969 115.700 0.077 0.000 2.402 76 S HA -0.160 4.310 4.470 0.000 0.000 0.233 76 S C 1.262 175.865 174.600 0.004 0.000 1.030 76 S CA 1.401 59.627 58.200 0.043 0.000 1.003 76 S CB -0.401 62.822 63.200 0.039 0.000 0.813 76 S HN 0.526 nan 8.310 nan 0.000 0.477 77 N N 1.736 120.425 118.700 -0.018 0.000 2.416 77 N HA 0.304 5.044 4.740 0.000 0.000 0.267 77 N C -1.059 174.311 175.510 -0.234 0.000 1.294 77 N CA -0.189 52.811 53.050 -0.083 0.000 0.891 77 N CB 0.041 38.501 38.487 -0.046 0.000 1.238 77 N HN 0.447 nan 8.380 nan 0.000 0.508 78 N N 0.510 119.043 118.700 -0.279 0.000 2.714 78 N HA -0.244 4.496 4.740 0.000 0.000 0.252 78 N C -1.126 173.422 175.510 -1.603 0.000 1.014 78 N CA 0.765 53.375 53.050 -0.734 0.000 0.735 78 N CB -1.242 36.886 38.487 -0.598 0.000 0.924 78 N HN 0.499 nan 8.380 nan 0.000 0.540 79 Q N -0.568 118.711 119.800 -0.869 0.000 2.292 79 Q HA 0.762 5.102 4.340 0.000 0.000 0.270 79 Q C -0.803 174.949 176.000 -0.412 0.000 1.024 79 Q CA -0.615 54.709 55.803 -0.798 0.000 0.768 79 Q CB 2.121 30.534 28.738 -0.540 0.000 1.250 79 Q HN 0.390 nan 8.270 nan 0.000 0.447 80 A N 2.279 124.985 122.820 -0.191 0.000 2.281 80 A HA 0.915 5.235 4.320 0.000 0.000 0.329 80 A C -1.201 176.261 177.584 -0.204 0.000 1.122 80 A CA -0.272 51.816 52.037 0.085 0.000 0.850 80 A CB 0.689 19.884 19.000 0.325 0.000 1.207 80 A HN 0.583 nan 8.150 nan 0.000 0.495 81 F N -0.554 119.676 119.950 0.466 0.000 2.629 81 F HA 0.627 5.154 4.527 0.000 0.000 0.316 81 F C -0.406 175.446 175.800 0.086 0.000 1.081 81 F CA -0.881 57.322 58.000 0.338 0.000 0.954 81 F CB 1.938 41.020 39.000 0.135 0.000 1.337 81 F HN 0.354 nan 8.300 nan 0.000 0.474 82 L N 2.461 123.546 121.223 -0.231 0.000 2.439 82 L HA 0.514 4.854 4.340 0.000 0.000 0.270 82 L C -1.679 175.017 176.870 -0.290 0.000 0.972 82 L CA -0.268 54.191 54.840 -0.635 0.000 0.836 82 L CB 1.522 42.520 42.059 -1.767 0.000 1.255 82 L HN 0.769 nan 8.230 nan 0.000 0.404 83 N N 4.726 123.324 118.700 -0.169 0.000 2.392 83 N HA 0.604 5.344 4.740 0.000 0.000 0.283 83 N C -0.925 174.436 175.510 -0.249 0.000 1.003 83 N CA -0.282 52.676 53.050 -0.153 0.000 0.892 83 N CB 2.128 40.566 38.487 -0.081 0.000 1.193 83 N HN 0.586 nan 8.380 nan 0.000 0.487 84 M N 3.294 122.608 119.600 -0.477 0.000 2.197 84 M HA 0.488 4.968 4.480 0.000 0.000 0.301 84 M C -1.741 174.198 176.300 -0.601 0.000 0.987 84 M CA -0.563 54.345 55.300 -0.652 0.000 0.921 84 M CB 1.066 32.950 32.600 -1.192 0.000 1.569 84 M HN 0.398 nan 8.290 nan 0.000 0.431 85 M N 2.391 121.790 119.600 -0.336 0.000 2.528 85 M HA 0.510 4.990 4.480 0.000 0.000 0.318 85 M C 0.105 176.301 176.300 -0.173 0.000 1.195 85 M CA -0.053 55.113 55.300 -0.223 0.000 1.000 85 M CB 1.405 33.922 32.600 -0.138 0.000 1.615 85 M HN 0.789 nan 8.290 nan 0.000 0.469 86 T N 0.139 114.628 114.554 -0.109 0.000 2.964 86 T HA -0.039 4.311 4.350 0.000 0.000 0.458 86 T C -0.308 174.366 174.700 -0.044 0.000 0.776 86 T CA -0.188 61.878 62.100 -0.056 0.000 2.376 86 T CB -2.034 66.809 68.868 -0.042 0.000 1.655 86 T HN 0.529 nan 8.240 nan 0.000 0.574 87 V N 2.853 122.758 119.914 -0.014 0.000 2.461 87 V HA 0.430 4.550 4.120 0.000 0.000 0.275 87 V C 0.806 176.954 176.094 0.089 0.000 1.047 87 V CA -0.472 61.864 62.300 0.060 0.000 0.955 87 V CB 1.157 33.099 31.823 0.198 0.000 0.988 87 V HN 0.822 nan 8.190 nan 0.000 0.471 88 E N 2.202 122.457 120.200 0.092 0.000 2.235 88 E HA 0.438 4.788 4.350 0.000 0.000 0.265 88 E C 1.066 177.728 176.600 0.105 0.000 0.940 88 E CA -0.053 56.396 56.400 0.081 0.000 0.819 88 E CB 1.529 31.263 29.700 0.056 0.000 1.206 88 E HN 0.650 nan 8.360 nan 0.000 0.409 89 T N 0.568 115.174 114.554 0.087 0.000 2.412 89 T HA -0.442 3.908 4.350 0.000 0.000 0.228 89 T C 1.984 176.748 174.700 0.107 0.000 1.426 89 T CA 2.464 64.619 62.100 0.091 0.000 1.096 89 T CB -1.591 67.317 68.868 0.068 0.000 0.834 89 T HN 0.770 nan 8.240 nan 0.000 0.439 90 A N 2.951 125.826 122.820 0.092 0.000 1.923 90 A HA -0.340 3.980 4.320 0.000 0.000 0.222 90 A C 2.111 179.768 177.584 0.122 0.000 1.258 90 A CA 2.726 54.819 52.037 0.093 0.000 0.670 90 A CB -1.405 17.641 19.000 0.077 0.000 0.834 90 A HN 0.776 nan 8.150 nan 0.000 0.470 91 D N -0.613 119.885 120.400 0.163 0.000 2.271 91 D HA -0.085 4.555 4.640 0.000 0.000 0.207 91 D C 0.895 177.373 176.300 0.297 0.000 0.983 91 D CA 1.324 55.478 54.000 0.257 0.000 0.878 91 D CB -0.773 40.237 40.800 0.350 0.000 0.920 91 D HN 0.407 nan 8.370 nan 0.000 0.479 92 T N 0.449 115.133 114.554 0.216 0.000 2.751 92 T HA 0.343 4.693 4.350 0.000 0.000 0.279 92 T C -0.208 174.598 174.700 0.177 0.000 0.941 92 T CA 0.022 62.239 62.100 0.196 0.000 1.192 92 T CB -0.140 68.821 68.868 0.154 0.000 0.883 92 T HN 0.207 nan 8.240 nan 0.000 0.534 93 A N 5.042 128.002 122.820 0.234 0.000 2.467 93 A HA 0.655 4.975 4.320 0.000 0.000 0.301 93 A C -1.386 176.340 177.584 0.237 0.000 1.126 93 A CA -0.855 51.268 52.037 0.143 0.000 0.632 93 A CB 0.873 19.852 19.000 -0.035 0.000 1.331 93 A HN 0.710 nan 8.150 nan 0.000 0.482 94 I N 1.432 122.111 120.570 0.183 0.000 2.312 94 I HA 0.374 4.544 4.170 0.000 0.000 0.290 94 I C -1.308 175.044 176.117 0.391 0.000 1.008 94 I CA -0.287 61.180 61.300 0.278 0.000 1.226 94 I CB 0.697 38.833 38.000 0.228 0.000 1.371 94 I HN 0.497 nan 8.210 nan 0.000 0.468 95 Y N 6.075 126.507 120.300 0.221 0.000 2.323 95 Y HA 0.482 5.032 4.550 0.000 0.000 0.331 95 Y C -0.353 175.812 175.900 0.441 0.000 1.092 95 Y CA -0.648 57.669 58.100 0.361 0.000 1.150 95 Y CB 0.678 39.284 38.460 0.243 0.000 1.200 95 Y HN 0.305 nan 8.280 nan 0.000 0.472 96 Y N 1.106 121.600 120.300 0.323 0.000 2.549 96 Y HA 0.626 5.176 4.550 0.000 0.000 0.339 96 Y C 0.188 176.104 175.900 0.027 0.000 1.053 96 Y CA -2.261 55.960 58.100 0.201 0.000 1.105 96 Y CB 1.244 39.829 38.460 0.209 0.000 1.258 96 Y HN 0.749 nan 8.280 nan 0.000 0.478 97 c N 0.231 118.793 118.600 -0.063 0.000 2.562 97 c HA 1.047 5.617 4.570 0.000 0.000 0.332 97 c C -0.355 173.469 174.090 -0.444 0.000 1.201 97 c CA -0.848 55.134 56.329 -0.578 0.000 1.803 97 c CB 0.708 42.577 42.510 -1.069 0.000 2.328 97 c HN 1.117 nan 8.230 nan 0.000 0.500 98 A N 2.168 124.624 122.820 -0.607 0.000 2.488 98 A HA 0.626 4.946 4.320 0.000 0.000 0.298 98 A C -0.932 176.353 177.584 -0.499 0.000 1.044 98 A CA -0.195 51.490 52.037 -0.586 0.000 0.693 98 A CB 1.349 19.610 19.000 -1.232 0.000 1.272 98 A HN 1.006 nan 8.150 nan 0.000 0.402 99 Q N 2.050 121.633 119.800 -0.362 0.000 2.323 99 Q HA 0.365 4.705 4.340 0.000 0.000 0.257 99 Q C -0.408 175.311 176.000 -0.469 0.000 1.022 99 Q CA 0.120 55.569 55.803 -0.590 0.000 0.919 99 Q CB 0.466 28.713 28.738 -0.820 0.000 1.220 99 Q HN 0.792 nan 8.270 nan 0.000 0.427 100 S N 2.256 117.638 115.700 -0.531 0.000 2.541 100 S HA 0.873 5.343 4.470 0.000 0.000 0.283 100 S C -0.671 173.698 174.600 -0.386 0.000 1.196 100 S CA -0.768 57.193 58.200 -0.399 0.000 1.062 100 S CB 1.935 64.863 63.200 -0.453 0.000 1.009 100 S HN 0.667 nan 8.310 nan 0.000 0.502 101 A N 2.329 125.029 122.820 -0.200 0.000 2.456 101 A HA 0.552 4.872 4.320 0.000 0.000 0.288 101 A C -0.396 177.186 177.584 -0.003 0.000 1.042 101 A CA -0.782 51.177 52.037 -0.129 0.000 0.738 101 A CB 0.592 19.487 19.000 -0.175 0.000 1.266 101 A HN 0.887 nan 8.150 nan 0.000 0.407 102 I N 3.901 124.520 120.570 0.083 0.000 2.624 102 I HA -0.048 4.122 4.170 0.000 0.000 0.307 102 I C 1.465 177.586 176.117 0.006 0.000 1.191 102 I CA 0.074 61.425 61.300 0.085 0.000 1.708 102 I CB -0.347 37.720 38.000 0.111 0.000 1.521 102 I HN 0.841 nan 8.210 nan 0.000 0.805 103 T N 1.751 116.304 114.554 -0.002 0.000 2.685 103 T HA -0.168 4.182 4.350 0.000 0.000 0.268 103 T C 0.919 175.608 174.700 -0.017 0.000 1.034 103 T CA 1.332 63.422 62.100 -0.017 0.000 1.149 103 T CB -0.038 68.823 68.868 -0.012 0.000 0.860 103 T HN 0.583 nan 8.240 nan 0.000 0.449 104 S N -2.070 113.625 115.700 -0.008 0.000 2.656 104 S HA 0.282 4.752 4.470 0.000 0.000 0.265 104 S C 0.820 175.417 174.600 -0.004 0.000 1.132 104 S CA -0.198 57.996 58.200 -0.010 0.000 0.819 104 S CB 0.696 63.890 63.200 -0.010 0.000 1.119 104 S HN -0.047 nan 8.310 nan 0.000 0.476 105 V N 1.608 121.518 119.914 -0.006 0.000 2.495 105 V HA -0.196 3.924 4.120 0.000 0.000 0.260 105 V C 1.925 178.015 176.094 -0.005 0.000 1.097 105 V CA 2.629 64.926 62.300 -0.005 0.000 1.105 105 V CB -1.747 30.073 31.823 -0.005 0.000 0.678 105 V HN 0.982 nan 8.190 nan 0.000 0.469 106 T N -4.538 110.013 114.554 -0.004 0.000 3.058 106 T HA 0.208 4.558 4.350 0.000 0.000 0.278 106 T C 0.085 174.784 174.700 -0.001 0.000 0.974 106 T CA -0.289 61.809 62.100 -0.005 0.000 0.893 106 T CB 0.223 69.088 68.868 -0.006 0.000 1.138 106 T HN 0.545 nan 8.240 nan 0.000 0.529 107 D N 1.351 121.753 120.400 0.003 0.000 2.502 107 D HA 0.530 5.170 4.640 0.000 0.000 0.249 107 D C -1.151 175.162 176.300 0.021 0.000 1.092 107 D CA -0.423 53.581 54.000 0.007 0.000 0.839 107 D CB 2.071 42.871 40.800 0.000 0.000 1.264 107 D HN 0.071 nan 8.370 nan 0.000 0.511 108 S N 0.612 116.332 115.700 0.032 0.000 2.357 108 S HA 0.544 5.014 4.470 0.000 0.000 0.209 108 S C -1.228 173.408 174.600 0.060 0.000 0.981 108 S CA -0.447 57.792 58.200 0.064 0.000 1.106 108 S CB 0.458 63.725 63.200 0.112 0.000 1.266 108 S HN 0.656 nan 8.310 nan 0.000 0.410 109 A N 3.586 126.429 122.820 0.038 0.000 2.437 109 A HA 0.896 5.216 4.320 0.000 0.000 0.292 109 A C -0.661 176.942 177.584 0.033 0.000 1.173 109 A CA -0.868 51.196 52.037 0.045 0.000 0.785 109 A CB 1.034 20.056 19.000 0.036 0.000 1.351 109 A HN 0.664 nan 8.150 nan 0.000 0.431 110 M N 1.652 121.308 119.600 0.093 0.000 2.156 110 M HA 0.192 4.672 4.480 0.000 0.000 0.345 110 M C -0.344 176.068 176.300 0.187 0.000 1.398 110 M CA -0.287 55.078 55.300 0.109 0.000 1.148 110 M CB 0.559 33.261 32.600 0.169 0.000 1.663 110 M HN 0.695 nan 8.290 nan 0.000 0.464 111 D N 0.769 121.184 120.400 0.025 0.000 2.149 111 D HA 0.018 4.658 4.640 0.000 0.000 0.206 111 D C -0.097 175.992 176.300 -0.352 0.000 0.967 111 D CA 1.398 55.281 54.000 -0.195 0.000 0.848 111 D CB 0.203 40.869 40.800 -0.223 0.000 0.998 111 D HN 0.551 nan 8.370 nan 0.000 0.474 112 H N -1.554 117.627 119.070 0.184 0.000 2.667 112 H HA 0.358 4.914 4.556 0.000 0.000 0.353 112 H C -0.584 174.985 175.328 0.403 0.000 1.072 112 H CA -0.965 55.233 56.048 0.250 0.000 1.214 112 H CB 1.109 30.941 29.762 0.117 0.000 1.600 112 H HN -0.092 nan 8.280 nan 0.000 0.527 113 W N 1.525 122.883 121.300 0.096 0.000 2.987 113 W HA 0.793 5.453 4.660 0.000 0.000 0.585 113 W C 0.196 176.776 176.519 0.102 0.000 1.338 113 W CA -0.724 56.671 57.345 0.084 0.000 0.939 113 W CB 0.207 29.729 29.460 0.102 0.000 3.083 113 W HN 0.819 nan 8.180 nan 0.000 0.720 114 G N 0.536 109.596 108.800 0.434 0.000 2.387 114 G HA2 0.360 4.320 3.960 0.000 0.000 0.309 114 G HA3 0.360 4.320 3.960 0.000 0.000 0.309 114 G C -1.156 173.850 174.900 0.175 0.000 1.641 114 G CA -1.052 44.187 45.100 0.232 0.000 0.904 114 G HN 0.368 nan 8.290 nan 0.000 0.661 115 Q N 1.573 121.417 119.800 0.073 0.000 2.618 115 Q HA 0.226 4.566 4.340 0.000 0.000 0.344 115 Q C 0.683 176.494 176.000 -0.314 0.000 1.073 115 Q CA 0.686 56.424 55.803 -0.109 0.000 1.105 115 Q CB -0.048 28.652 28.738 -0.062 0.000 1.028 115 Q HN 1.117 nan 8.270 nan 0.000 0.397 116 G N 3.335 111.580 108.800 -0.926 0.000 2.611 116 G HA2 0.354 4.314 3.960 0.000 0.000 0.273 116 G HA3 0.354 4.314 3.960 0.000 0.000 0.273 116 G C -0.554 174.181 174.900 -0.275 0.000 1.305 116 G CA -0.264 44.437 45.100 -0.665 0.000 1.010 116 G HN 0.717 nan 8.290 nan 0.000 0.509 117 T N -0.369 114.143 114.554 -0.070 0.000 2.927 117 T HA 0.532 4.882 4.350 0.000 0.000 0.281 117 T C -0.063 174.652 174.700 0.025 0.000 0.998 117 T CA -0.299 61.786 62.100 -0.024 0.000 1.019 117 T CB 1.480 70.340 68.868 -0.012 0.000 1.061 117 T HN 0.330 nan 8.240 nan 0.000 0.518 118 S N 1.436 117.134 115.700 -0.002 0.000 2.498 118 S HA 0.492 4.962 4.470 0.000 0.000 0.324 118 S C -0.424 174.160 174.600 -0.027 0.000 1.071 118 S CA -0.726 57.492 58.200 0.031 0.000 1.113 118 S CB 0.773 63.984 63.200 0.018 0.000 0.976 118 S HN 0.473 nan 8.310 nan 0.000 0.462 119 V N 4.053 123.952 119.914 -0.024 0.000 2.370 119 V HA 0.523 4.643 4.120 0.000 0.000 0.279 119 V C 0.403 176.480 176.094 -0.028 0.000 1.029 119 V CA -0.706 61.490 62.300 -0.173 0.000 0.870 119 V CB 1.337 32.832 31.823 -0.546 0.000 0.984 119 V HN 0.937 nan 8.190 nan 0.000 0.451 120 T N 1.924 116.464 114.554 -0.024 0.000 2.823 120 T HA 0.703 5.053 4.350 0.000 0.000 0.279 120 T C -0.595 174.156 174.700 0.084 0.000 0.998 120 T CA -0.729 61.404 62.100 0.056 0.000 0.994 120 T CB 1.640 70.538 68.868 0.050 0.000 0.960 120 T HN 0.277 nan 8.240 nan 0.000 0.448 121 V N 2.603 122.594 119.914 0.128 0.000 2.293 121 V HA 0.704 4.824 4.120 0.000 0.000 0.275 121 V C 0.105 176.287 176.094 0.146 0.000 1.021 121 V CA -0.553 61.831 62.300 0.140 0.000 0.815 121 V CB 0.369 32.282 31.823 0.149 0.000 1.025 121 V HN 1.086 nan 8.190 nan 0.000 0.448 122 S N 2.463 118.265 115.700 0.171 0.000 2.543 122 S HA 0.356 4.826 4.470 0.000 0.000 0.271 122 S C 0.909 175.520 174.600 0.018 0.000 1.148 122 S CA 0.101 58.379 58.200 0.130 0.000 0.914 122 S CB 2.145 65.521 63.200 0.293 0.000 1.096 122 S HN 0.857 nan 8.310 nan 0.000 0.471 123 S N 2.675 118.328 115.700 -0.078 0.000 2.555 123 S HA 0.251 4.721 4.470 0.000 0.000 0.230 123 S C 1.014 175.452 174.600 -0.270 0.000 0.978 123 S CA 0.321 58.450 58.200 -0.120 0.000 0.934 123 S CB -0.443 62.702 63.200 -0.093 0.000 0.766 123 S HN 1.053 nan 8.310 nan 0.000 0.533 124 A N 1.368 123.853 122.820 -0.557 0.000 2.346 124 A HA 0.764 5.084 4.320 0.000 0.000 0.252 124 A C 0.499 177.483 177.584 -1.000 0.000 1.089 124 A CA -0.009 51.428 52.037 -1.001 0.000 0.797 124 A CB 0.029 18.008 19.000 -1.701 0.000 1.047 124 A HN 0.817 nan 8.150 nan 0.000 0.494 125 A N -0.452 121.981 122.820 -0.645 0.000 2.443 125 A HA 0.727 5.047 4.320 0.000 0.000 0.278 125 A C 0.236 177.939 177.584 0.198 0.000 1.252 125 A CA -0.362 51.607 52.037 -0.113 0.000 0.816 125 A CB 0.023 18.993 19.000 -0.050 0.000 1.369 125 A HN 0.895 nan 8.150 nan 0.000 0.446 126 T N 2.394 117.103 114.554 0.257 0.000 2.778 126 T HA 0.395 4.745 4.350 0.000 0.000 0.282 126 T C 0.119 174.960 174.700 0.236 0.000 0.983 126 T CA 1.297 63.563 62.100 0.276 0.000 1.193 126 T CB -0.883 68.075 68.868 0.149 0.000 0.938 126 T HN 0.887 nan 8.240 nan 0.000 0.523 127 T N 2.865 117.622 114.554 0.339 0.000 2.921 127 T HA 0.581 4.931 4.350 0.000 0.000 0.297 127 T C -3.063 171.828 174.700 0.318 0.000 1.013 127 T CA -2.048 60.206 62.100 0.256 0.000 0.990 127 T CB 2.362 71.347 68.868 0.195 0.000 1.023 127 T HN 0.197 nan 8.240 nan 0.000 0.447 128 P HA 0.403 nan 4.420 nan 0.000 0.276 128 P C -2.678 174.687 177.300 0.108 0.000 1.244 128 P CA -1.744 61.483 63.100 0.211 0.000 0.801 128 P CB 0.063 31.838 31.700 0.125 0.000 1.006 129 P HA 0.133 nan 4.420 nan 0.000 0.277 129 P C -0.425 176.842 177.300 -0.055 0.000 1.240 129 P CA -0.260 62.842 63.100 0.003 0.000 0.798 129 P CB 0.602 32.244 31.700 -0.096 0.000 0.979 130 S N 1.044 116.695 115.700 -0.081 0.000 2.466 130 S HA 0.241 4.711 4.470 0.000 0.000 0.313 130 S C -0.287 174.008 174.600 -0.508 0.000 1.078 130 S CA -0.601 57.423 58.200 -0.293 0.000 1.115 130 S CB -0.395 62.718 63.200 -0.146 0.000 1.006 130 S HN 0.345 nan 8.310 nan 0.000 0.487 131 V N 7.719 127.335 119.914 -0.496 0.000 2.334 131 V HA 0.519 4.639 4.120 0.000 0.000 0.267 131 V C -1.609 174.233 176.094 -0.419 0.000 1.040 131 V CA -0.277 61.805 62.300 -0.363 0.000 0.866 131 V CB -0.071 31.631 31.823 -0.202 0.000 1.019 131 V HN 0.737 nan 8.190 nan 0.000 0.468 132 Y N 8.071 128.387 120.300 0.027 0.000 2.377 132 Y HA 0.629 5.179 4.550 0.000 0.000 0.339 132 Y C -2.036 173.891 175.900 0.045 0.000 1.011 132 Y CA -3.088 55.033 58.100 0.035 0.000 1.093 132 Y CB 1.625 40.109 38.460 0.040 0.000 1.201 132 Y HN 0.484 nan 8.280 nan 0.000 0.455 133 P HA 0.206 nan 4.420 nan 0.000 0.279 133 P C -0.721 176.671 177.300 0.152 0.000 1.239 133 P CA -0.243 62.953 63.100 0.160 0.000 0.789 133 P CB 1.431 33.217 31.700 0.143 0.000 0.933 134 L N 2.136 123.443 121.223 0.139 0.000 2.589 134 L HA 0.402 4.742 4.340 0.000 0.000 0.244 134 L C 0.890 177.774 176.870 0.023 0.000 1.159 134 L CA -0.747 54.144 54.840 0.085 0.000 1.074 134 L CB 0.122 42.232 42.059 0.085 0.000 1.391 134 L HN 0.360 nan 8.230 nan 0.000 0.423 135 A N 1.628 124.477 122.820 0.049 0.000 2.450 135 A HA 0.395 4.715 4.320 0.000 0.000 0.255 135 A C -1.048 176.550 177.584 0.023 0.000 1.096 135 A CA -0.948 51.114 52.037 0.040 0.000 0.778 135 A CB 0.187 19.279 19.000 0.154 0.000 1.031 135 A HN 0.433 nan 8.150 nan 0.000 0.494 136 P HA -0.138 nan 4.420 nan 0.000 0.218 136 P C 1.292 178.631 177.300 0.065 0.000 1.152 136 P CA 2.050 65.155 63.100 0.009 0.000 0.857 136 P CB -0.098 31.629 31.700 0.045 0.000 0.787 137 G N -0.652 108.215 108.800 0.111 0.000 2.614 137 G HA2 -0.405 3.555 3.960 0.000 0.000 0.303 137 G HA3 -0.405 3.555 3.960 0.000 0.000 0.303 137 G C 1.393 176.336 174.900 0.072 0.000 1.270 137 G CA 1.966 47.121 45.100 0.090 0.000 0.988 137 G HN 0.454 nan 8.290 nan 0.000 0.551 138 S N -0.178 115.552 115.700 0.049 0.000 2.490 138 S HA -0.138 4.332 4.470 0.000 0.000 0.291 138 S C 1.644 176.268 174.600 0.040 0.000 1.182 138 S CA 2.883 61.106 58.200 0.038 0.000 1.215 138 S CB -1.037 62.179 63.200 0.027 0.000 1.176 138 S HN 2.471 nan 8.310 nan 0.000 0.440 139 A N 2.369 125.215 122.820 0.042 0.000 2.279 139 A HA 0.761 5.081 4.320 0.000 0.000 0.306 139 A C 0.460 178.083 177.584 0.065 0.000 1.300 139 A CA -0.177 51.886 52.037 0.043 0.000 0.925 139 A CB -0.005 19.014 19.000 0.032 0.000 1.152 139 A HN 1.078 nan 8.150 nan 0.000 0.544 140 A N 3.021 125.881 122.820 0.066 0.000 2.425 140 A HA 0.449 4.769 4.320 0.000 0.000 0.242 140 A C 0.569 178.215 177.584 0.102 0.000 1.077 140 A CA -0.401 51.689 52.037 0.089 0.000 0.781 140 A CB -0.136 18.900 19.000 0.061 0.000 1.020 140 A HN 0.958 nan 8.150 nan 0.000 0.494 141 Q N 1.154 121.049 119.800 0.158 0.000 2.339 141 Q HA 0.159 4.499 4.340 0.000 0.000 0.308 141 Q C 0.769 176.824 176.000 0.092 0.000 1.097 141 Q CA 0.715 56.619 55.803 0.168 0.000 1.007 141 Q CB -0.468 28.418 28.738 0.247 0.000 1.051 141 Q HN 0.777 nan 8.270 nan 0.000 0.381 142 T N -0.716 113.880 114.554 0.070 0.000 3.146 142 T HA 0.006 4.356 4.350 0.000 0.000 0.235 142 T C 0.694 175.416 174.700 0.038 0.000 0.985 142 T CA 0.401 62.528 62.100 0.045 0.000 1.265 142 T CB -0.206 68.682 68.868 0.034 0.000 0.946 142 T HN 0.545 nan 8.240 nan 0.000 0.418 143 N N 1.180 119.900 118.700 0.034 0.000 2.326 143 N HA 0.158 4.898 4.740 0.000 0.000 0.239 143 N C 0.537 176.067 175.510 0.032 0.000 1.301 143 N CA 0.146 53.211 53.050 0.026 0.000 0.909 143 N CB 0.665 39.163 38.487 0.017 0.000 1.156 143 N HN 0.194 nan 8.380 nan 0.000 0.462 144 S N 0.316 116.030 115.700 0.024 0.000 2.786 144 S HA 0.162 4.632 4.470 0.000 0.000 0.223 144 S C -0.302 174.313 174.600 0.025 0.000 0.956 144 S CA 0.224 58.440 58.200 0.026 0.000 0.961 144 S CB -0.409 62.801 63.200 0.016 0.000 0.784 144 S HN 0.414 nan 8.310 nan 0.000 0.519 145 M N 1.702 121.315 119.600 0.022 0.000 2.183 145 M HA 0.413 4.893 4.480 0.000 0.000 0.277 145 M C -1.203 175.099 176.300 0.003 0.000 0.995 145 M CA -0.451 54.853 55.300 0.006 0.000 0.969 145 M CB 1.700 34.294 32.600 -0.010 0.000 1.659 145 M HN -0.251 nan 8.290 nan 0.000 0.462 146 V N 2.162 122.074 119.914 -0.004 0.000 2.628 146 V HA 0.678 4.798 4.120 0.000 0.000 0.306 146 V C 0.182 176.186 176.094 -0.151 0.000 1.045 146 V CA -0.620 61.656 62.300 -0.040 0.000 0.905 146 V CB 2.194 34.044 31.823 0.044 0.000 0.997 146 V HN 0.829 nan 8.190 nan 0.000 0.436 147 T N 5.806 120.249 114.554 -0.184 0.000 2.795 147 T HA 0.597 4.947 4.350 0.000 0.000 0.282 147 T C -0.576 173.915 174.700 -0.349 0.000 0.980 147 T CA -0.366 61.592 62.100 -0.236 0.000 1.012 147 T CB 0.907 69.692 68.868 -0.138 0.000 0.936 147 T HN 0.221 nan 8.240 nan 0.000 0.457 148 L N 2.301 123.247 121.223 -0.462 0.000 2.330 148 L HA 0.866 5.207 4.340 0.000 0.000 0.271 148 L C 0.603 177.281 176.870 -0.319 0.000 1.013 148 L CA -0.362 54.170 54.840 -0.515 0.000 0.816 148 L CB 1.792 43.401 42.059 -0.750 0.000 1.287 148 L HN 0.858 nan 8.230 nan 0.000 0.435 149 G N 0.279 109.048 108.800 -0.051 0.000 2.672 149 G HA2 0.556 4.516 3.960 0.000 0.000 0.292 149 G HA3 0.556 4.516 3.960 0.000 0.000 0.292 149 G C -2.034 173.084 174.900 0.364 0.000 1.375 149 G CA -0.250 44.964 45.100 0.189 0.000 0.890 149 G HN 0.586 nan 8.290 nan 0.000 0.476 150 c N 0.648 119.480 118.600 0.386 0.000 2.481 150 c HA 0.645 5.215 4.570 0.000 0.000 0.324 150 c C -0.531 173.669 174.090 0.182 0.000 1.170 150 c CA -0.643 55.827 56.329 0.234 0.000 1.361 150 c CB 0.534 43.093 42.510 0.082 0.000 1.977 150 c HN 0.779 nan 8.230 nan 0.000 0.459 151 L N 6.161 127.485 121.223 0.167 0.000 2.265 151 L HA 0.642 4.982 4.340 0.000 0.000 0.289 151 L C -0.484 176.469 176.870 0.138 0.000 1.033 151 L CA 0.146 55.095 54.840 0.181 0.000 0.814 151 L CB 1.134 43.333 42.059 0.234 0.000 1.203 151 L HN 0.527 nan 8.230 nan 0.000 0.423 152 V N 5.769 125.756 119.914 0.122 0.000 2.240 152 V HA 0.322 4.442 4.120 0.000 0.000 0.265 152 V C 0.154 176.365 176.094 0.196 0.000 1.073 152 V CA -0.695 61.656 62.300 0.084 0.000 0.857 152 V CB 0.231 32.062 31.823 0.015 0.000 1.114 152 V HN 0.760 nan 8.190 nan 0.000 0.469 153 K N 2.927 123.431 120.400 0.174 0.000 2.123 153 K HA 0.656 4.976 4.320 0.000 0.000 0.259 153 K C 0.693 177.396 176.600 0.171 0.000 0.960 153 K CA 0.267 56.674 56.287 0.199 0.000 0.872 153 K CB 1.657 34.301 32.500 0.240 0.000 1.079 153 K HN 0.898 nan 8.250 nan 0.000 0.440 154 G N 2.781 111.652 108.800 0.117 0.000 2.272 154 G HA2 -0.281 3.679 3.960 0.000 0.000 0.280 154 G HA3 -0.281 3.679 3.960 0.000 0.000 0.280 154 G C -0.646 174.307 174.900 0.089 0.000 1.067 154 G CA 0.869 46.008 45.100 0.065 0.000 0.902 154 G HN 0.777 nan 8.290 nan 0.000 0.500 155 Y N -2.717 117.597 120.300 0.023 0.000 2.496 155 Y HA 0.819 5.369 4.550 0.000 0.000 0.331 155 Y C 0.750 176.722 175.900 0.119 0.000 1.140 155 Y CA -2.102 55.971 58.100 -0.044 0.000 1.166 155 Y CB 1.062 39.290 38.460 -0.386 0.000 1.249 155 Y HN 0.068 nan 8.280 nan 0.000 0.479 156 F N 1.792 121.801 119.950 0.099 0.000 2.387 156 F HA 0.512 5.039 4.527 0.000 0.000 0.278 156 F C -2.162 173.777 175.800 0.231 0.000 1.010 156 F CA -1.213 56.791 58.000 0.006 0.000 1.236 156 F CB -0.843 38.166 39.000 0.015 0.000 1.137 156 F HN 0.341 nan 8.300 nan 0.000 0.604 157 P HA 0.061 nan 4.420 nan 0.000 0.268 157 P C 0.343 177.848 177.300 0.341 0.000 1.282 157 P CA 0.458 63.517 63.100 -0.069 0.000 0.880 157 P CB 0.708 32.437 31.700 0.049 0.000 0.971 158 E N 6.116 126.514 120.200 0.330 0.000 2.277 158 E HA -0.199 4.151 4.350 0.000 0.000 0.216 158 E C -1.076 175.656 176.600 0.221 0.000 1.068 158 E CA 1.469 58.033 56.400 0.272 0.000 0.866 158 E CB -1.629 28.063 29.700 -0.014 0.000 0.749 158 E HN 0.391 nan 8.360 nan 0.000 0.465 159 P HA 0.051 nan 4.420 nan 0.000 0.274 159 P C -1.127 176.227 177.300 0.090 0.000 1.291 159 P CA 0.246 63.390 63.100 0.073 0.000 0.815 159 P CB 1.104 32.822 31.700 0.031 0.000 0.897 160 V N 4.281 124.162 119.914 -0.055 0.000 2.808 160 V HA 0.542 4.662 4.120 0.000 0.000 0.308 160 V C -0.562 175.433 176.094 -0.166 0.000 1.099 160 V CA -0.386 61.800 62.300 -0.190 0.000 0.920 160 V CB 2.648 34.028 31.823 -0.737 0.000 1.014 160 V HN 0.629 nan 8.190 nan 0.000 0.425 161 T N 3.299 117.776 114.554 -0.129 0.000 2.823 161 T HA 0.786 5.136 4.350 0.000 0.000 0.279 161 T C -0.942 173.682 174.700 -0.127 0.000 0.998 161 T CA -0.725 61.312 62.100 -0.105 0.000 0.994 161 T CB 1.600 70.424 68.868 -0.073 0.000 0.960 161 T HN 0.846 nan 8.240 nan 0.000 0.448 162 V N 3.395 123.238 119.914 -0.118 0.000 2.638 162 V HA 0.812 4.932 4.120 0.000 0.000 0.306 162 V C -0.466 175.542 176.094 -0.144 0.000 1.052 162 V CA -0.227 61.977 62.300 -0.160 0.000 0.885 162 V CB 2.227 33.950 31.823 -0.167 0.000 0.999 162 V HN 1.411 nan 8.190 nan 0.000 0.424 163 T N 1.688 116.114 114.554 -0.212 0.000 2.896 163 T HA 0.629 4.979 4.350 0.000 0.000 0.297 163 T C -1.353 173.183 174.700 -0.273 0.000 1.108 163 T CA -0.630 61.389 62.100 -0.135 0.000 1.004 163 T CB 1.665 70.500 68.868 -0.054 0.000 1.159 163 T HN 0.549 nan 8.240 nan 0.000 0.499 164 W N 1.355 122.638 121.300 -0.028 0.000 2.376 164 W HA 0.583 5.243 4.660 0.000 0.000 0.312 164 W C 0.257 176.770 176.519 -0.011 0.000 1.060 164 W CA 0.009 57.341 57.345 -0.021 0.000 1.221 164 W CB 0.717 30.158 29.460 -0.031 0.000 1.281 164 W HN 0.879 nan 8.180 nan 0.000 0.456 165 N N 2.094 120.913 118.700 0.199 0.000 2.771 165 N HA -0.234 4.506 4.740 0.000 0.000 0.249 165 N C 0.234 175.786 175.510 0.072 0.000 1.069 165 N CA 1.329 54.462 53.050 0.139 0.000 0.688 165 N CB -1.473 37.115 38.487 0.169 0.000 0.928 165 N HN 0.478 nan 8.380 nan 0.000 0.551 166 S N -2.586 113.128 115.700 0.024 0.000 3.473 166 S HA -0.163 4.307 4.470 0.000 0.000 0.339 166 S C 1.451 176.062 174.600 0.017 0.000 1.148 166 S CA 1.832 60.035 58.200 0.005 0.000 0.969 166 S CB -1.656 61.549 63.200 0.008 0.000 0.936 166 S HN 1.789 nan 8.310 nan 0.000 0.530 167 G N -0.370 108.451 108.800 0.035 0.000 2.195 167 G HA2 -0.308 3.652 3.960 0.000 0.000 0.224 167 G HA3 -0.308 3.652 3.960 0.000 0.000 0.224 167 G C 1.005 175.932 174.900 0.045 0.000 0.990 167 G CA 0.994 46.115 45.100 0.036 0.000 0.639 167 G HN 1.638 nan 8.290 nan 0.000 0.514 168 S N -0.555 115.179 115.700 0.056 0.000 2.383 168 S HA 0.280 4.750 4.470 0.000 0.000 0.227 168 S C 1.174 175.807 174.600 0.054 0.000 1.026 168 S CA 1.182 59.412 58.200 0.050 0.000 0.981 168 S CB -0.021 63.212 63.200 0.055 0.000 0.818 168 S HN 0.604 nan 8.310 nan 0.000 0.472 169 L N 2.140 123.414 121.223 0.085 0.000 2.349 169 L HA 0.451 4.791 4.340 0.000 0.000 0.275 169 L C 1.030 177.935 176.870 0.057 0.000 1.115 169 L CA 0.768 55.649 54.840 0.070 0.000 0.820 169 L CB 1.742 43.866 42.059 0.109 0.000 1.135 169 L HN 0.518 nan 8.230 nan 0.000 0.445 170 S N -1.868 113.840 115.700 0.013 0.000 2.302 170 S HA -0.018 4.452 4.470 0.000 0.000 0.258 170 S C 1.506 176.088 174.600 -0.029 0.000 0.957 170 S CA 0.212 58.414 58.200 0.003 0.000 1.330 170 S CB -0.251 62.955 63.200 0.009 0.000 0.982 170 S HN 0.361 nan 8.310 nan 0.000 0.459 171 S N 2.074 117.752 115.700 -0.036 0.000 2.414 171 S HA 0.065 4.535 4.470 0.000 0.000 0.238 171 S C 1.250 175.799 174.600 -0.084 0.000 1.055 171 S CA 1.864 60.034 58.200 -0.050 0.000 1.174 171 S CB -0.900 62.271 63.200 -0.049 0.000 1.087 171 S HN 1.038 nan 8.310 nan 0.000 0.428 172 G N 1.177 109.898 108.800 -0.132 0.000 3.749 172 G HA2 0.540 4.500 3.960 0.000 0.000 0.339 172 G HA3 0.540 4.500 3.960 0.000 0.000 0.339 172 G C -1.090 173.621 174.900 -0.314 0.000 1.513 172 G CA -0.310 44.661 45.100 -0.215 0.000 1.035 172 G HN 0.274 nan 8.290 nan 0.000 0.480 173 V N 1.333 121.075 119.914 -0.287 0.000 2.604 173 V HA 0.538 4.658 4.120 0.000 0.000 0.305 173 V C -0.712 175.233 176.094 -0.247 0.000 1.043 173 V CA -0.964 61.178 62.300 -0.263 0.000 0.888 173 V CB 1.771 33.550 31.823 -0.072 0.000 0.995 173 V HN 0.701 nan 8.190 nan 0.000 0.429 174 H N 1.239 120.198 119.070 -0.184 0.000 2.547 174 H HA 0.639 5.195 4.556 0.000 0.000 0.342 174 H C -0.753 174.233 175.328 -0.569 0.000 1.048 174 H CA -0.583 55.221 56.048 -0.408 0.000 1.204 174 H CB 2.002 31.471 29.762 -0.488 0.000 1.493 174 H HN 0.664 nan 8.280 nan 0.000 0.511 175 T N 4.358 118.645 114.554 -0.445 0.000 2.809 175 T HA 0.302 4.652 4.350 0.000 0.000 0.284 175 T C -0.707 173.736 174.700 -0.429 0.000 0.992 175 T CA -0.750 61.148 62.100 -0.338 0.000 0.957 175 T CB 0.366 69.181 68.868 -0.088 0.000 0.942 175 T HN 0.224 nan 8.240 nan 0.000 0.439 176 F N 3.662 123.651 119.950 0.066 0.000 2.422 176 F HA 0.494 5.021 4.527 0.000 0.000 0.333 176 F C -1.688 174.129 175.800 0.029 0.000 1.095 176 F CA -2.807 55.213 58.000 0.034 0.000 1.038 176 F CB 0.283 39.302 39.000 0.032 0.000 1.156 176 F HN 0.296 nan 8.300 nan 0.000 0.483 177 P HA 0.105 nan 4.420 nan 0.000 0.267 177 P C -0.572 176.782 177.300 0.090 0.000 1.201 177 P CA -0.196 62.954 63.100 0.084 0.000 0.775 177 P CB 0.599 32.331 31.700 0.054 0.000 0.854 178 A N 2.143 124.975 122.820 0.021 0.000 2.259 178 A HA 0.541 4.861 4.320 0.000 0.000 0.278 178 A C -0.305 177.300 177.584 0.035 0.000 1.107 178 A CA -0.367 51.687 52.037 0.028 0.000 0.828 178 A CB 0.399 19.361 19.000 -0.063 0.000 1.111 178 A HN 0.376 nan 8.150 nan 0.000 0.498 179 V N 0.188 120.170 119.914 0.113 0.000 2.760 179 V HA 0.233 4.353 4.120 0.000 0.000 0.309 179 V C -0.170 176.051 176.094 0.212 0.000 1.077 179 V CA -0.432 61.953 62.300 0.141 0.000 0.910 179 V CB 1.822 33.696 31.823 0.086 0.000 1.008 179 V HN 0.745 nan 8.190 nan 0.000 0.424 180 L N 3.696 125.049 121.223 0.217 0.000 2.546 180 L HA 0.118 4.458 4.340 0.000 0.000 0.272 180 L C 0.762 177.650 176.870 0.030 0.000 1.327 180 L CA 0.561 55.468 54.840 0.111 0.000 1.199 180 L CB -0.257 41.854 42.059 0.087 0.000 1.401 180 L HN 0.697 nan 8.230 nan 0.000 0.440 181 Q N 1.563 121.373 119.800 0.018 0.000 2.337 181 Q HA 0.135 4.475 4.340 0.000 0.000 0.255 181 Q C 0.435 176.417 176.000 -0.031 0.000 0.997 181 Q CA -0.123 55.682 55.803 0.003 0.000 0.925 181 Q CB 0.587 29.338 28.738 0.021 0.000 1.212 181 Q HN 0.574 nan 8.270 nan 0.000 0.436 182 S N 4.380 120.062 115.700 -0.030 0.000 3.749 182 S HA -0.178 4.292 4.470 0.000 0.000 0.348 182 S C -0.184 174.368 174.600 -0.081 0.000 1.045 182 S CA 0.690 58.864 58.200 -0.045 0.000 1.051 182 S CB -1.235 61.944 63.200 -0.035 0.000 0.898 182 S HN 1.071 nan 8.310 nan 0.000 0.472 183 D N -2.256 118.089 120.400 -0.091 0.000 2.946 183 D HA -0.191 4.449 4.640 0.000 0.000 0.202 183 D C 0.012 176.190 176.300 -0.203 0.000 1.068 183 D CA 1.825 55.745 54.000 -0.134 0.000 1.011 183 D CB -0.948 39.763 40.800 -0.149 0.000 1.105 183 D HN 0.563 nan 8.370 nan 0.000 0.425 184 L N -0.976 120.127 121.223 -0.199 0.000 2.299 184 L HA 0.508 4.848 4.340 0.000 0.000 0.268 184 L C -0.218 176.440 176.870 -0.353 0.000 1.012 184 L CA -0.809 53.877 54.840 -0.257 0.000 0.816 184 L CB 0.652 42.635 42.059 -0.127 0.000 1.355 184 L HN -0.218 nan 8.230 nan 0.000 0.457 185 Y N -0.608 119.473 120.300 -0.365 0.000 2.331 185 Y HA 0.456 5.006 4.550 0.000 0.000 0.338 185 Y C -0.106 175.538 175.900 -0.426 0.000 0.992 185 Y CA -1.132 56.623 58.100 -0.575 0.000 1.121 185 Y CB 1.629 39.355 38.460 -1.223 0.000 1.184 185 Y HN 0.299 nan 8.280 nan 0.000 0.469 186 T N 5.954 120.539 114.554 0.053 0.000 2.874 186 T HA 0.413 4.763 4.350 0.000 0.000 0.321 186 T C -0.658 174.153 174.700 0.186 0.000 1.075 186 T CA -0.436 61.741 62.100 0.129 0.000 0.966 186 T CB -0.143 68.785 68.868 0.101 0.000 1.001 186 T HN 0.473 nan 8.240 nan 0.000 0.476 187 L N 3.562 124.961 121.223 0.293 0.000 2.317 187 L HA 0.797 5.137 4.340 0.000 0.000 0.281 187 L C 0.121 177.121 176.870 0.217 0.000 1.024 187 L CA -0.285 54.714 54.840 0.265 0.000 0.810 187 L CB 1.400 43.654 42.059 0.324 0.000 1.240 187 L HN 0.624 nan 8.230 nan 0.000 0.427 188 S N 3.268 119.113 115.700 0.242 0.000 2.677 188 S HA 0.852 5.322 4.470 0.000 0.000 0.304 188 S C -0.766 174.058 174.600 0.372 0.000 1.108 188 S CA -0.447 57.915 58.200 0.270 0.000 0.944 188 S CB 2.012 65.351 63.200 0.232 0.000 1.127 188 S HN 0.772 nan 8.310 nan 0.000 0.511 189 S N 0.153 116.076 115.700 0.371 0.000 2.552 189 S HA 0.726 5.196 4.470 0.000 0.000 0.272 189 S C -1.479 173.375 174.600 0.424 0.000 1.150 189 S CA -0.064 58.360 58.200 0.373 0.000 0.849 189 S CB 1.131 64.506 63.200 0.291 0.000 1.113 189 S HN 1.916 nan 8.310 nan 0.000 0.458 190 S N 1.341 117.228 115.700 0.313 0.000 2.570 190 S HA 0.866 5.336 4.470 0.000 0.000 0.270 190 S C -0.920 173.546 174.600 -0.223 0.000 1.149 190 S CA -0.332 57.922 58.200 0.090 0.000 0.837 190 S CB 1.008 64.286 63.200 0.130 0.000 1.124 190 S HN 1.646 nan 8.310 nan 0.000 0.465 191 V N -0.963 118.614 119.914 -0.561 0.000 3.126 191 V HA 0.929 5.049 4.120 0.000 0.000 0.314 191 V C -0.646 175.176 176.094 -0.454 0.000 1.138 191 V CA -0.828 61.090 62.300 -0.637 0.000 1.034 191 V CB 1.490 32.668 31.823 -1.076 0.000 1.075 191 V HN 1.014 nan 8.190 nan 0.000 0.442 192 T N 1.842 116.184 114.554 -0.353 0.000 2.890 192 T HA 0.644 4.994 4.350 0.000 0.000 0.295 192 T C -0.495 174.093 174.700 -0.187 0.000 0.993 192 T CA -0.423 61.531 62.100 -0.243 0.000 0.979 192 T CB 1.216 69.978 68.868 -0.178 0.000 0.967 192 T HN 1.267 nan 8.240 nan 0.000 0.441 193 V N 1.249 121.075 119.914 -0.148 0.000 2.581 193 V HA 0.747 4.867 4.120 0.000 0.000 0.303 193 V C -3.047 173.040 176.094 -0.012 0.000 1.041 193 V CA -3.432 58.828 62.300 -0.067 0.000 0.907 193 V CB 1.487 33.296 31.823 -0.024 0.000 0.994 193 V HN 0.442 nan 8.190 nan 0.000 0.442 194 P HA 0.171 nan 4.420 nan 0.000 0.268 194 P C 1.063 178.390 177.300 0.044 0.000 1.282 194 P CA 0.851 63.960 63.100 0.015 0.000 0.880 194 P CB 0.584 32.288 31.700 0.007 0.000 0.971 195 S N 3.605 119.341 115.700 0.059 0.000 3.099 195 S HA -0.416 4.054 4.470 0.000 0.000 0.537 195 S C 1.960 176.609 174.600 0.082 0.000 0.920 195 S CA 2.561 60.811 58.200 0.084 0.000 3.388 195 S CB -2.500 60.730 63.200 0.051 0.000 2.350 195 S HN 0.508 nan 8.310 nan 0.000 0.540 196 S N 2.487 118.211 115.700 0.040 0.000 2.457 196 S HA -0.366 4.104 4.470 0.000 0.000 0.269 196 S C 2.153 176.767 174.600 0.024 0.000 1.139 196 S CA 3.482 61.692 58.200 0.017 0.000 1.176 196 S CB -2.666 60.540 63.200 0.009 0.000 1.088 196 S HN 1.528 nan 8.310 nan 0.000 0.443 197 T N -0.310 114.275 114.554 0.053 0.000 2.469 197 T HA -0.302 4.048 4.350 0.000 0.000 0.254 197 T C 1.176 175.940 174.700 0.108 0.000 1.214 197 T CA 1.692 63.835 62.100 0.072 0.000 1.202 197 T CB -1.495 67.421 68.868 0.080 0.000 0.864 197 T HN 0.661 nan 8.240 nan 0.000 0.408 198 W N 3.825 125.116 121.300 -0.014 0.000 2.302 198 W HA -0.046 4.614 4.660 0.000 0.000 0.320 198 W C -1.234 175.288 176.519 0.005 0.000 1.241 198 W CA 1.483 58.825 57.345 -0.005 0.000 1.264 198 W CB -1.601 27.848 29.460 -0.019 0.000 1.154 198 W HN 0.313 nan 8.180 nan 0.000 0.483 199 P HA -0.243 nan 4.420 nan 0.000 0.216 199 P C 1.968 179.050 177.300 -0.363 0.000 1.153 199 P CA 3.377 66.121 63.100 -0.594 0.000 0.858 199 P CB -0.367 31.154 31.700 -0.298 0.000 0.789 200 S N -1.375 114.216 115.700 -0.182 0.000 2.310 200 S HA 0.021 4.491 4.470 0.000 0.000 0.205 200 S C 0.755 175.312 174.600 -0.071 0.000 1.020 200 S CA 0.167 58.302 58.200 -0.108 0.000 0.939 200 S CB -0.968 62.199 63.200 -0.055 0.000 0.919 200 S HN 0.080 nan 8.310 nan 0.000 0.501 201 E N 2.324 122.513 120.200 -0.019 0.000 2.313 201 E HA 0.409 4.759 4.350 0.000 0.000 0.272 201 E C -0.474 176.168 176.600 0.069 0.000 1.038 201 E CA -0.362 56.052 56.400 0.023 0.000 0.863 201 E CB 1.029 30.753 29.700 0.040 0.000 1.060 201 E HN 0.570 nan 8.360 nan 0.000 0.402 202 T N -0.995 113.612 114.554 0.088 0.000 2.884 202 T HA 0.328 4.678 4.350 0.000 0.000 0.298 202 T C 0.118 174.948 174.700 0.216 0.000 0.998 202 T CA -0.894 61.300 62.100 0.156 0.000 1.124 202 T CB 0.491 69.431 68.868 0.121 0.000 0.931 202 T HN 0.123 nan 8.240 nan 0.000 0.531 203 V N 3.169 123.282 119.914 0.331 0.000 2.547 203 V HA 0.706 4.826 4.120 0.000 0.000 0.299 203 V C 0.347 176.668 176.094 0.378 0.000 1.040 203 V CA -0.735 61.768 62.300 0.339 0.000 0.913 203 V CB 1.835 33.836 31.823 0.296 0.000 0.992 203 V HN 1.164 nan 8.190 nan 0.000 0.449 204 T N 2.106 116.899 114.554 0.400 0.000 2.933 204 T HA 0.378 4.728 4.350 0.000 0.000 0.305 204 T C -0.751 173.834 174.700 -0.191 0.000 1.092 204 T CA -0.447 61.756 62.100 0.171 0.000 1.008 204 T CB 1.500 70.403 68.868 0.059 0.000 1.102 204 T HN 1.047 nan 8.240 nan 0.000 0.469 205 c N 4.759 122.929 118.600 -0.716 0.000 2.298 205 c HA 0.768 5.338 4.570 0.000 0.000 0.323 205 c C -0.106 173.627 174.090 -0.595 0.000 1.284 205 c CA -1.000 54.541 56.329 -1.315 0.000 1.577 205 c CB -0.700 40.778 42.510 -1.721 0.000 2.249 205 c HN 0.904 nan 8.230 nan 0.000 0.497 206 N N 4.167 122.586 118.700 -0.469 0.000 2.392 206 N HA 0.553 5.293 4.740 0.000 0.000 0.283 206 N C -1.198 174.163 175.510 -0.248 0.000 1.003 206 N CA -0.379 52.509 53.050 -0.271 0.000 0.892 206 N CB 1.903 40.283 38.487 -0.178 0.000 1.193 206 N HN 0.550 nan 8.380 nan 0.000 0.487 207 V N 0.664 120.460 119.914 -0.198 0.000 2.581 207 V HA 0.798 4.918 4.120 0.000 0.000 0.303 207 V C -0.084 175.937 176.094 -0.122 0.000 1.041 207 V CA -0.811 61.384 62.300 -0.174 0.000 0.907 207 V CB 1.332 33.047 31.823 -0.181 0.000 0.994 207 V HN 0.965 nan 8.190 nan 0.000 0.442 208 A N 2.449 125.205 122.820 -0.108 0.000 2.381 208 A HA 0.659 4.979 4.320 0.000 0.000 0.299 208 A C -0.853 176.722 177.584 -0.014 0.000 1.049 208 A CA -0.450 51.552 52.037 -0.059 0.000 0.715 208 A CB 0.919 19.882 19.000 -0.061 0.000 1.222 208 A HN 1.001 nan 8.150 nan 0.000 0.428 209 H N 5.708 124.708 119.070 -0.117 0.000 2.541 209 H HA 0.240 4.796 4.556 0.000 0.000 0.246 209 H C -1.906 173.388 175.328 -0.056 0.000 1.341 209 H CA -2.058 53.924 56.048 -0.110 0.000 1.469 209 H CB 1.467 31.164 29.762 -0.107 0.000 1.472 209 H HN 0.499 nan 8.280 nan 0.000 0.503 210 P HA -0.322 nan 4.420 nan 0.000 0.221 210 P C 1.457 178.596 177.300 -0.268 0.000 1.160 210 P CA 2.238 65.231 63.100 -0.179 0.000 0.933 210 P CB 0.087 31.709 31.700 -0.131 0.000 0.793 211 A N 0.265 122.807 122.820 -0.463 0.000 1.958 211 A HA -0.212 4.108 4.320 0.000 0.000 0.221 211 A C 2.265 179.694 177.584 -0.257 0.000 1.178 211 A CA 2.975 54.788 52.037 -0.375 0.000 0.642 211 A CB -1.469 17.278 19.000 -0.421 0.000 0.816 211 A HN 0.489 nan 8.150 nan 0.000 0.453 212 S N -2.152 113.365 115.700 -0.304 0.000 2.540 212 S HA 0.273 4.743 4.470 0.000 0.000 0.218 212 S C 0.657 175.238 174.600 -0.032 0.000 0.977 212 S CA 0.723 58.895 58.200 -0.047 0.000 0.918 212 S CB -0.137 63.146 63.200 0.138 0.000 0.806 212 S HN 0.929 nan 8.310 nan 0.000 0.496 213 S N 1.346 117.000 115.700 -0.078 0.000 3.473 213 S HA -0.156 4.314 4.470 0.000 0.000 0.339 213 S C 0.356 174.944 174.600 -0.019 0.000 1.148 213 S CA 1.117 59.288 58.200 -0.047 0.000 0.969 213 S CB -2.791 60.387 63.200 -0.036 0.000 0.936 213 S HN 1.063 nan 8.310 nan 0.000 0.530 214 T N -1.082 113.473 114.554 0.002 0.000 2.801 214 T HA 0.632 4.982 4.350 0.000 0.000 0.306 214 T C -0.680 174.017 174.700 -0.005 0.000 1.020 214 T CA -0.856 61.249 62.100 0.008 0.000 0.948 214 T CB 1.526 70.411 68.868 0.030 0.000 0.962 214 T HN 0.260 nan 8.240 nan 0.000 0.465 215 K N 2.645 123.032 120.400 -0.021 0.000 2.201 215 K HA 0.675 4.996 4.320 0.000 0.000 0.278 215 K C -1.149 175.426 176.600 -0.042 0.000 1.027 215 K CA -0.791 55.474 56.287 -0.036 0.000 0.909 215 K CB 1.297 33.776 32.500 -0.036 0.000 1.062 215 K HN 0.546 nan 8.250 nan 0.000 0.465 216 V N 3.322 123.199 119.914 -0.061 0.000 2.932 216 V HA 0.446 4.566 4.120 0.000 0.000 0.307 216 V C -1.910 174.131 176.094 -0.089 0.000 1.147 216 V CA -0.659 61.600 62.300 -0.068 0.000 0.951 216 V CB 2.381 34.160 31.823 -0.073 0.000 1.031 216 V HN 0.975 nan 8.190 nan 0.000 0.426 217 D N 4.947 125.302 120.400 -0.075 0.000 2.502 217 D HA 0.625 5.265 4.640 0.000 0.000 0.249 217 D C -1.123 175.136 176.300 -0.068 0.000 1.092 217 D CA -0.528 53.421 54.000 -0.084 0.000 0.839 217 D CB 1.541 42.306 40.800 -0.058 0.000 1.264 217 D HN 0.285 nan 8.370 nan 0.000 0.511 218 K N 2.184 122.531 120.400 -0.089 0.000 2.413 218 K HA 0.422 4.742 4.320 0.000 0.000 0.257 218 K C -0.282 176.315 176.600 -0.004 0.000 0.946 218 K CA -1.016 55.246 56.287 -0.041 0.000 0.823 218 K CB 1.577 34.047 32.500 -0.050 0.000 1.109 218 K HN 0.304 nan 8.250 nan 0.000 0.427 219 K N 1.482 121.915 120.400 0.054 0.000 2.209 219 K HA 0.529 4.849 4.320 0.000 0.000 0.238 219 K C 0.600 177.306 176.600 0.177 0.000 1.028 219 K CA -0.838 55.519 56.287 0.117 0.000 0.935 219 K CB 0.543 33.107 32.500 0.106 0.000 1.162 219 K HN 0.373 nan 8.250 nan 0.000 0.485 220 I N 0.000 120.728 120.570 0.263 0.000 2.984 220 I HA 0.000 4.170 4.170 0.000 0.000 0.288 220 I CA 0.000 61.519 61.300 0.365 0.000 1.566 220 I CB 0.000 38.159 38.000 0.265 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494