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 1xgr_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVQLQESGPS LVKPSQTLSL TcSVTGDSVT SDIWSWIRKF PGNKLEYMGY DATA SEQUENCE ISYSGSTYYH PSLKSRISIT RDTSKNQYYL QLNSVTTEDT ATYYcASWGG DATA SEQUENCE DVWGAGTTVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.064 52.037 0.046 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 V N 2.905 122.865 119.914 0.078 0.000 2.655 2 V HA 0.444 4.564 4.120 0.000 0.000 0.300 2 V C 0.082 176.234 176.094 0.097 0.000 1.044 2 V CA 1.058 63.419 62.300 0.102 0.000 1.095 2 V CB 0.892 32.816 31.823 0.168 0.000 0.952 2 V HN 0.889 nan 8.190 nan 0.000 0.485 3 Q N 4.791 124.633 119.800 0.070 0.000 2.421 3 Q HA 0.585 4.926 4.340 0.000 0.000 0.280 3 Q C -1.839 174.171 176.000 0.016 0.000 1.085 3 Q CA -0.899 54.938 55.803 0.057 0.000 0.807 3 Q CB 2.444 31.207 28.738 0.041 0.000 1.405 3 Q HN 0.591 nan 8.270 nan 0.000 0.419 4 L N 1.620 122.856 121.223 0.023 0.000 2.341 4 L HA 0.548 4.888 4.340 0.000 0.000 0.267 4 L C -0.986 175.872 176.870 -0.021 0.000 1.009 4 L CA -0.415 54.402 54.840 -0.040 0.000 0.819 4 L CB 1.908 43.950 42.059 -0.029 0.000 1.323 4 L HN 0.555 nan 8.230 nan 0.000 0.425 5 Q N 1.138 120.898 119.800 -0.067 0.000 2.263 5 Q HA 0.490 4.830 4.340 0.000 0.000 0.262 5 Q C -1.534 174.440 176.000 -0.043 0.000 0.984 5 Q CA -0.491 55.296 55.803 -0.027 0.000 0.813 5 Q CB 1.644 30.372 28.738 -0.018 0.000 1.299 5 Q HN 0.529 nan 8.270 nan 0.000 0.428 6 E N 0.994 121.202 120.200 0.012 0.000 2.343 6 E HA 0.719 5.069 4.350 0.000 0.000 0.269 6 E C -0.843 175.784 176.600 0.045 0.000 1.047 6 E CA -0.193 56.245 56.400 0.062 0.000 0.874 6 E CB 1.394 31.185 29.700 0.151 0.000 1.033 6 E HN 0.570 nan 8.360 nan 0.000 0.409 7 S N 0.302 116.032 115.700 0.051 0.000 2.537 7 S HA 0.895 5.365 4.470 0.000 0.000 0.270 7 S C -0.278 174.326 174.600 0.007 0.000 1.142 7 S CA -0.338 57.874 58.200 0.020 0.000 0.870 7 S CB 1.826 65.034 63.200 0.014 0.000 1.112 7 S HN 0.869 nan 8.310 nan 0.000 0.466 8 G N 1.032 109.819 108.800 -0.021 0.000 2.336 8 G HA2 0.489 4.449 3.960 0.000 0.000 0.300 8 G HA3 0.489 4.449 3.960 0.000 0.000 0.300 8 G C -3.552 171.311 174.900 -0.062 0.000 1.375 8 G CA -0.806 44.264 45.100 -0.049 0.000 0.885 8 G HN 0.728 nan 8.290 nan 0.000 0.599 9 P HA 0.191 nan 4.420 nan 0.000 0.262 9 P C 1.014 178.272 177.300 -0.070 0.000 1.182 9 P CA 0.461 63.525 63.100 -0.061 0.000 0.761 9 P CB 1.037 32.700 31.700 -0.062 0.000 0.795 10 S N 2.506 118.176 115.700 -0.049 0.000 2.528 10 S HA 0.088 4.558 4.470 0.000 0.000 0.219 10 S C 0.411 174.999 174.600 -0.019 0.000 0.985 10 S CA 0.004 58.178 58.200 -0.044 0.000 0.914 10 S CB -0.196 62.978 63.200 -0.043 0.000 0.776 10 S HN 0.318 nan 8.310 nan 0.000 0.526 11 L N 1.763 122.983 121.223 -0.006 0.000 2.385 11 L HA 0.734 5.074 4.340 0.000 0.000 0.273 11 L C -1.372 175.516 176.870 0.030 0.000 0.990 11 L CA -0.692 54.175 54.840 0.045 0.000 0.821 11 L CB 2.137 44.245 42.059 0.081 0.000 1.279 11 L HN 0.049 nan 8.230 nan 0.000 0.412 12 V N 4.363 124.301 119.914 0.041 0.000 2.709 12 V HA 0.503 4.623 4.120 0.000 0.000 0.308 12 V C -0.343 175.772 176.094 0.034 0.000 1.062 12 V CA -1.016 61.292 62.300 0.013 0.000 0.901 12 V CB 2.054 33.861 31.823 -0.026 0.000 1.003 12 V HN 0.650 nan 8.190 nan 0.000 0.425 13 K N 3.859 124.270 120.400 0.018 0.000 2.144 13 K HA 0.435 4.756 4.320 0.000 0.000 0.270 13 K C -2.601 173.999 176.600 0.000 0.000 1.005 13 K CA -1.608 54.686 56.287 0.012 0.000 0.932 13 K CB 0.971 33.473 32.500 0.003 0.000 1.021 13 K HN 0.361 nan 8.250 nan 0.000 0.462 14 P HA -0.162 nan 4.420 nan 0.000 0.265 14 P C 0.249 177.542 177.300 -0.011 0.000 1.187 14 P CA 0.832 63.928 63.100 -0.007 0.000 0.766 14 P CB 0.590 32.282 31.700 -0.015 0.000 0.820 15 S N -0.497 115.196 115.700 -0.011 0.000 2.361 15 S HA -0.213 4.257 4.470 0.000 0.000 0.247 15 S C 0.600 175.189 174.600 -0.018 0.000 1.218 15 S CA 0.891 59.082 58.200 -0.014 0.000 1.502 15 S CB -1.726 61.465 63.200 -0.015 0.000 1.893 15 S HN 0.485 nan 8.310 nan 0.000 0.610 16 Q N 1.618 121.407 119.800 -0.019 0.000 2.189 16 Q HA 0.597 4.937 4.340 0.000 0.000 0.193 16 Q C 0.080 176.058 176.000 -0.036 0.000 1.034 16 Q CA 0.343 56.130 55.803 -0.026 0.000 1.062 16 Q CB 0.309 29.033 28.738 -0.024 0.000 1.118 16 Q HN 0.550 nan 8.270 nan 0.000 0.569 17 T N 1.205 115.730 114.554 -0.048 0.000 2.829 17 T HA 0.488 4.838 4.350 0.000 0.000 0.282 17 T C -0.240 174.405 174.700 -0.092 0.000 0.990 17 T CA -0.543 61.516 62.100 -0.068 0.000 1.028 17 T CB 0.566 69.392 68.868 -0.071 0.000 0.951 17 T HN 0.323 nan 8.240 nan 0.000 0.460 18 L N 2.760 123.909 121.223 -0.123 0.000 2.292 18 L HA 0.635 4.975 4.340 0.000 0.000 0.284 18 L C -0.472 176.263 176.870 -0.225 0.000 1.065 18 L CA -0.056 54.673 54.840 -0.186 0.000 0.806 18 L CB 0.877 42.795 42.059 -0.236 0.000 1.175 18 L HN 0.572 nan 8.230 nan 0.000 0.431 19 S N 5.754 121.318 115.700 -0.227 0.000 2.557 19 S HA 0.714 5.184 4.470 0.000 0.000 0.291 19 S C -0.835 173.623 174.600 -0.236 0.000 1.116 19 S CA -0.539 57.532 58.200 -0.215 0.000 0.992 19 S CB 1.714 64.830 63.200 -0.140 0.000 1.028 19 S HN 0.521 nan 8.310 nan 0.000 0.484 20 L N 1.682 122.737 121.223 -0.279 0.000 2.376 20 L HA 0.697 5.037 4.340 0.000 0.000 0.258 20 L C -0.553 176.317 176.870 -0.000 0.000 1.013 20 L CA -0.619 54.085 54.840 -0.226 0.000 0.822 20 L CB 2.742 44.517 42.059 -0.473 0.000 1.388 20 L HN 0.517 nan 8.230 nan 0.000 0.413 21 T N 0.087 114.724 114.554 0.139 0.000 2.876 21 T HA 0.349 4.699 4.350 0.000 0.000 0.289 21 T C -1.403 173.338 174.700 0.068 0.000 1.014 21 T CA -0.360 61.842 62.100 0.171 0.000 0.986 21 T CB 1.841 70.820 68.868 0.185 0.000 1.021 21 T HN 0.584 nan 8.240 nan 0.000 0.458 22 c N 3.088 121.531 118.600 -0.261 0.000 2.346 22 c HA 0.677 5.247 4.570 0.000 0.000 0.326 22 c C 0.036 173.849 174.090 -0.461 0.000 1.224 22 c CA -0.443 55.587 56.329 -0.498 0.000 1.408 22 c CB -0.582 41.184 42.510 -1.240 0.000 2.089 22 c HN 0.885 nan 8.230 nan 0.000 0.456 23 S N 4.294 119.832 115.700 -0.270 0.000 2.452 23 S HA 0.447 4.918 4.470 0.000 0.000 0.284 23 S C -0.207 174.258 174.600 -0.224 0.000 1.171 23 S CA -0.444 57.628 58.200 -0.213 0.000 1.064 23 S CB 1.114 64.246 63.200 -0.113 0.000 0.967 23 S HN 0.667 nan 8.310 nan 0.000 0.484 24 V N 4.413 124.169 119.914 -0.262 0.000 2.432 24 V HA 0.535 4.655 4.120 0.000 0.000 0.275 24 V C 0.548 176.564 176.094 -0.130 0.000 1.043 24 V CA -0.566 61.570 62.300 -0.274 0.000 0.925 24 V CB 0.927 32.483 31.823 -0.445 0.000 0.985 24 V HN 0.991 nan 8.190 nan 0.000 0.466 25 T N 0.754 115.264 114.554 -0.072 0.000 2.893 25 T HA 0.731 5.081 4.350 0.000 0.000 0.291 25 T C 0.744 175.451 174.700 0.011 0.000 1.028 25 T CA 0.103 62.189 62.100 -0.024 0.000 0.995 25 T CB 1.866 70.724 68.868 -0.017 0.000 1.051 25 T HN 1.473 nan 8.240 nan 0.000 0.470 26 G N 1.306 110.118 108.800 0.021 0.000 2.284 26 G HA2 -0.150 3.810 3.960 0.000 0.000 0.230 26 G HA3 -0.150 3.810 3.960 0.000 0.000 0.230 26 G C -0.168 174.764 174.900 0.053 0.000 1.021 26 G CA 0.434 45.557 45.100 0.038 0.000 0.619 26 G HN 1.011 nan 8.290 nan 0.000 0.510 27 D N -0.907 119.532 120.400 0.066 0.000 2.759 27 D HA 0.614 5.255 4.640 0.000 0.000 0.321 27 D C -0.424 175.931 176.300 0.092 0.000 1.267 27 D CA 0.486 54.541 54.000 0.091 0.000 0.933 27 D CB 1.255 42.140 40.800 0.141 0.000 1.431 27 D HN 0.243 nan 8.370 nan 0.000 0.504 28 S N -0.454 115.318 115.700 0.120 0.000 2.585 28 S HA 0.248 4.718 4.470 0.000 0.000 0.277 28 S C 1.075 175.796 174.600 0.200 0.000 1.241 28 S CA -0.431 57.838 58.200 0.114 0.000 1.041 28 S CB 1.336 64.595 63.200 0.098 0.000 0.987 28 S HN 0.267 nan 8.310 nan 0.000 0.512 29 V N 4.212 124.194 119.914 0.113 0.000 2.759 29 V HA -0.059 4.061 4.120 0.000 0.000 0.256 29 V C 2.234 178.564 176.094 0.394 0.000 1.080 29 V CA 2.513 64.892 62.300 0.130 0.000 1.101 29 V CB -0.899 30.884 31.823 -0.065 0.000 0.698 29 V HN 1.083 nan 8.190 nan 0.000 0.477 30 T N -2.443 112.257 114.554 0.244 0.000 3.113 30 T HA -0.030 4.320 4.350 0.000 0.000 0.256 30 T C 1.484 176.301 174.700 0.195 0.000 1.131 30 T CA 0.886 63.115 62.100 0.215 0.000 1.074 30 T CB -0.302 68.648 68.868 0.137 0.000 0.944 30 T HN 0.652 nan 8.240 nan 0.000 0.516 31 S N 0.067 115.895 115.700 0.213 0.000 2.660 31 S HA 0.321 4.791 4.470 0.000 0.000 0.227 31 S C -0.209 174.389 174.600 -0.004 0.000 0.948 31 S CA -0.579 57.683 58.200 0.103 0.000 0.948 31 S CB -0.288 62.976 63.200 0.108 0.000 0.779 31 S HN 0.489 nan 8.310 nan 0.000 0.487 32 D N -0.384 119.971 120.400 -0.075 0.000 2.807 32 D HA 0.302 4.943 4.640 0.000 0.000 0.279 32 D C -1.412 174.434 176.300 -0.756 0.000 1.247 32 D CA -0.581 53.116 54.000 -0.506 0.000 0.749 32 D CB 0.801 41.026 40.800 -0.959 0.000 1.264 32 D HN 0.175 nan 8.370 nan 0.000 0.421 33 I N 1.340 121.462 120.570 -0.746 0.000 2.428 33 I HA 0.378 4.548 4.170 0.000 0.000 0.289 33 I C -0.437 175.205 176.117 -0.792 0.000 1.019 33 I CA -0.369 60.568 61.300 -0.605 0.000 1.351 33 I CB 0.809 38.440 38.000 -0.616 0.000 1.412 33 I HN 0.174 nan 8.210 nan 0.000 0.513 34 W N 4.359 125.503 121.300 -0.261 0.000 2.781 34 W HA 0.612 5.272 4.660 0.000 0.000 0.345 34 W C -0.095 176.263 176.519 -0.269 0.000 1.085 34 W CA -0.462 56.600 57.345 -0.472 0.000 1.198 34 W CB 1.785 30.469 29.460 -1.293 0.000 1.423 34 W HN 0.472 nan 8.180 nan 0.000 0.532 35 S N 0.104 115.828 115.700 0.040 0.000 2.697 35 S HA 0.737 5.207 4.470 0.000 0.000 0.289 35 S C -1.852 172.693 174.600 -0.090 0.000 1.149 35 S CA -1.017 57.253 58.200 0.117 0.000 0.850 35 S CB 1.514 64.791 63.200 0.129 0.000 1.151 35 S HN 0.479 nan 8.310 nan 0.000 0.491 36 W N 0.417 121.803 121.300 0.144 0.000 2.600 36 W HA 0.736 5.397 4.660 0.000 0.000 0.325 36 W C -0.835 175.640 176.519 -0.074 0.000 1.034 36 W CA -0.567 56.840 57.345 0.103 0.000 1.226 36 W CB 1.499 31.080 29.460 0.202 0.000 1.379 36 W HN 0.553 nan 8.180 nan 0.000 0.466 37 I N 4.500 125.173 120.570 0.171 0.000 2.545 37 I HA 0.523 4.693 4.170 0.000 0.000 0.292 37 I C -0.165 176.035 176.117 0.138 0.000 1.040 37 I CA -1.361 59.969 61.300 0.051 0.000 1.068 37 I CB 1.858 39.854 38.000 -0.007 0.000 1.251 37 I HN 0.377 nan 8.210 nan 0.000 0.424 38 R N 4.502 124.943 120.500 -0.098 0.000 2.740 38 R HA 0.647 4.987 4.340 0.000 0.000 0.282 38 R C -1.348 174.699 176.300 -0.421 0.000 0.969 38 R CA -1.029 54.804 56.100 -0.445 0.000 0.918 38 R CB 2.395 32.100 30.300 -0.992 0.000 1.175 38 R HN 0.527 nan 8.270 nan 0.000 0.464 39 K N 3.266 123.445 120.400 -0.368 0.000 2.507 39 K HA 0.287 4.607 4.320 0.000 0.000 0.253 39 K C -1.338 175.100 176.600 -0.269 0.000 0.969 39 K CA -0.584 55.575 56.287 -0.214 0.000 0.908 39 K CB 0.724 33.285 32.500 0.101 0.000 1.127 39 K HN 0.383 nan 8.250 nan 0.000 0.437 40 F N 3.703 123.652 119.950 -0.003 0.000 2.403 40 F HA 0.324 4.851 4.527 0.000 0.000 0.320 40 F C -1.608 174.209 175.800 0.028 0.000 1.176 40 F CA -2.180 55.822 58.000 0.002 0.000 1.206 40 F CB -0.041 38.960 39.000 0.002 0.000 1.235 40 F HN 0.458 nan 8.300 nan 0.000 0.565 41 P HA 0.176 nan 4.420 nan 0.000 0.267 41 P C 0.338 177.719 177.300 0.135 0.000 1.200 41 P CA 0.971 64.162 63.100 0.152 0.000 0.772 41 P CB 0.446 32.225 31.700 0.131 0.000 0.855 42 G N 1.952 110.812 108.800 0.100 0.000 2.132 42 G HA2 -0.265 3.695 3.960 0.000 0.000 0.228 42 G HA3 -0.265 3.695 3.960 0.000 0.000 0.228 42 G C 0.253 175.204 174.900 0.084 0.000 1.000 42 G CA -0.067 45.083 45.100 0.082 0.000 0.693 42 G HN 0.644 nan 8.290 nan 0.000 0.515 43 N N -1.028 117.724 118.700 0.088 0.000 2.725 43 N HA -0.141 4.599 4.740 0.000 0.000 0.251 43 N C -0.254 175.312 175.510 0.093 0.000 1.031 43 N CA 1.639 54.735 53.050 0.076 0.000 0.720 43 N CB -0.300 38.217 38.487 0.049 0.000 0.930 43 N HN 0.558 nan 8.380 nan 0.000 0.543 44 K N 1.075 121.561 120.400 0.144 0.000 2.299 44 K HA 0.391 4.712 4.320 0.000 0.000 0.268 44 K C 0.601 177.307 176.600 0.175 0.000 1.075 44 K CA -0.328 56.074 56.287 0.192 0.000 0.936 44 K CB 0.858 33.525 32.500 0.279 0.000 1.228 44 K HN 0.237 nan 8.250 nan 0.000 0.454 45 L N 1.736 123.030 121.223 0.118 0.000 2.326 45 L HA 0.320 4.660 4.340 0.000 0.000 0.278 45 L C 0.518 177.462 176.870 0.124 0.000 1.092 45 L CA -0.224 54.662 54.840 0.077 0.000 0.810 45 L CB 0.870 42.980 42.059 0.087 0.000 1.153 45 L HN 0.502 nan 8.230 nan 0.000 0.439 46 E N 2.054 122.290 120.200 0.061 0.000 2.246 46 E HA 0.184 4.535 4.350 0.000 0.000 0.266 46 E C -1.723 174.993 176.600 0.195 0.000 0.880 46 E CA -0.742 55.748 56.400 0.150 0.000 0.762 46 E CB 1.560 31.332 29.700 0.120 0.000 1.180 46 E HN 0.463 nan 8.360 nan 0.000 0.416 47 Y N 5.887 126.327 120.300 0.233 0.000 2.600 47 Y HA 0.132 4.682 4.550 0.000 0.000 0.351 47 Y C 1.139 177.246 175.900 0.345 0.000 1.042 47 Y CA -0.037 58.223 58.100 0.267 0.000 1.333 47 Y CB 0.463 39.070 38.460 0.244 0.000 1.172 47 Y HN 0.713 nan 8.280 nan 0.000 0.517 48 M N 3.260 123.061 119.600 0.334 0.000 2.159 48 M HA 0.044 4.524 4.480 0.000 0.000 0.263 48 M C 1.104 177.704 176.300 0.500 0.000 1.063 48 M CA 1.551 57.074 55.300 0.372 0.000 1.110 48 M CB -0.156 32.616 32.600 0.287 0.000 1.374 48 M HN 0.795 nan 8.290 nan 0.000 0.411 49 G N -1.003 108.146 108.800 0.581 0.000 2.341 49 G HA2 0.344 4.304 3.960 0.000 0.000 0.293 49 G HA3 0.344 4.304 3.960 0.000 0.000 0.293 49 G C -2.214 173.078 174.900 0.653 0.000 1.298 49 G CA -0.768 44.686 45.100 0.589 0.000 0.868 49 G HN 0.309 nan 8.290 nan 0.000 0.540 50 Y N -1.687 118.917 120.300 0.508 0.000 2.609 50 Y HA 0.841 5.391 4.550 0.000 0.000 0.336 50 Y C -1.227 174.832 175.900 0.265 0.000 1.129 50 Y CA -1.856 56.477 58.100 0.388 0.000 1.040 50 Y CB 1.498 40.204 38.460 0.410 0.000 1.310 50 Y HN 0.871 nan 8.280 nan 0.000 0.460 51 I N 2.504 123.346 120.570 0.454 0.000 2.406 51 I HA 0.540 4.710 4.170 0.000 0.000 0.290 51 I C -0.206 176.005 176.117 0.157 0.000 0.999 51 I CA -0.416 61.042 61.300 0.263 0.000 1.124 51 I CB 1.596 39.726 38.000 0.216 0.000 1.289 51 I HN 0.877 nan 8.210 nan 0.000 0.441 52 S N 4.740 120.467 115.700 0.045 0.000 2.608 52 S HA 0.088 4.558 4.470 0.000 0.000 0.261 52 S C 1.002 175.435 174.600 -0.278 0.000 1.314 52 S CA -0.002 58.046 58.200 -0.254 0.000 0.992 52 S CB 0.510 63.419 63.200 -0.485 0.000 0.935 52 S HN 0.602 nan 8.310 nan 0.000 0.564 53 Y N 0.831 121.084 120.300 -0.077 0.000 2.465 53 Y HA 0.036 4.586 4.550 0.000 0.000 0.289 53 Y C 2.097 177.999 175.900 0.003 0.000 1.150 53 Y CA 0.968 59.043 58.100 -0.042 0.000 1.293 53 Y CB -1.230 37.169 38.460 -0.101 0.000 0.977 53 Y HN 0.499 nan 8.280 nan 0.000 0.556 54 S N -1.331 114.213 115.700 -0.259 0.000 2.517 54 S HA 0.463 4.933 4.470 0.000 0.000 0.214 54 S C 1.733 176.312 174.600 -0.036 0.000 0.991 54 S CA 0.173 58.344 58.200 -0.048 0.000 0.906 54 S CB -0.034 63.093 63.200 -0.122 0.000 0.789 54 S HN 0.952 nan 8.310 nan 0.000 0.513 55 G N 0.984 109.751 108.800 -0.055 0.000 2.179 55 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 55 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 55 G C 0.132 175.014 174.900 -0.030 0.000 0.990 55 G CA 0.141 45.244 45.100 0.006 0.000 0.646 55 G HN 0.908 nan 8.290 nan 0.000 0.517 56 S N 0.672 116.311 115.700 -0.101 0.000 2.585 56 S HA 0.649 5.119 4.470 0.000 0.000 0.273 56 S C 0.659 175.177 174.600 -0.138 0.000 1.339 56 S CA 1.322 59.436 58.200 -0.142 0.000 1.028 56 S CB 0.833 63.929 63.200 -0.173 0.000 0.906 56 S HN 1.589 nan 8.310 nan 0.000 0.528 57 T N 1.426 115.806 114.554 -0.290 0.000 2.906 57 T HA 0.651 5.001 4.350 0.000 0.000 0.295 57 T C -1.589 172.652 174.700 -0.764 0.000 1.075 57 T CA -0.634 61.225 62.100 -0.403 0.000 1.005 57 T CB 1.044 69.623 68.868 -0.482 0.000 1.136 57 T HN 0.556 nan 8.240 nan 0.000 0.498 58 Y N 0.545 120.414 120.300 -0.720 0.000 2.354 58 Y HA 0.588 5.138 4.550 0.000 0.000 0.330 58 Y C -1.285 174.367 175.900 -0.413 0.000 1.011 58 Y CA -0.971 56.739 58.100 -0.650 0.000 1.099 58 Y CB 1.770 39.732 38.460 -0.829 0.000 1.179 58 Y HN 0.658 nan 8.280 nan 0.000 0.442 59 Y N 0.965 121.306 120.300 0.069 0.000 2.446 59 Y HA 0.299 4.849 4.550 0.000 0.000 0.338 59 Y C 0.148 176.154 175.900 0.176 0.000 1.055 59 Y CA -1.825 56.355 58.100 0.133 0.000 1.101 59 Y CB 0.840 39.365 38.460 0.109 0.000 1.221 59 Y HN 0.610 nan 8.280 nan 0.000 0.460 60 H N 5.372 124.636 119.070 0.323 0.000 3.004 60 H HA 0.050 4.606 4.556 0.000 0.000 0.316 60 H C -1.439 174.003 175.328 0.191 0.000 1.014 60 H CA -1.144 55.044 56.048 0.234 0.000 1.454 60 H CB 1.126 31.030 29.762 0.236 0.000 1.472 60 H HN 0.374 nan 8.280 nan 0.000 0.571 61 P HA -0.207 nan 4.420 nan 0.000 0.216 61 P C 1.242 178.717 177.300 0.292 0.000 1.150 61 P CA 1.396 64.639 63.100 0.238 0.000 0.843 61 P CB 0.256 32.033 31.700 0.129 0.000 0.787 62 S N -0.394 115.593 115.700 0.477 0.000 2.419 62 S HA -0.065 4.405 4.470 0.000 0.000 0.235 62 S C 1.696 176.372 174.600 0.127 0.000 1.019 62 S CA 0.928 59.259 58.200 0.218 0.000 0.982 62 S CB -0.435 62.801 63.200 0.061 0.000 0.789 62 S HN 0.088 nan 8.310 nan 0.000 0.490 63 L N 0.338 121.658 121.223 0.161 0.000 2.590 63 L HA 0.323 4.663 4.340 0.000 0.000 0.227 63 L C 0.678 177.594 176.870 0.077 0.000 1.099 63 L CA 0.349 55.246 54.840 0.095 0.000 0.872 63 L CB -1.158 40.956 42.059 0.092 0.000 1.088 63 L HN 0.084 nan 8.230 nan 0.000 0.479 64 K N 1.707 122.188 120.400 0.135 0.000 2.530 64 K HA -0.007 4.313 4.320 0.000 0.000 0.280 64 K C 1.209 177.847 176.600 0.062 0.000 1.004 64 K CA 1.223 57.583 56.287 0.122 0.000 1.071 64 K CB 0.309 32.900 32.500 0.152 0.000 0.876 64 K HN 0.351 nan 8.250 nan 0.000 0.487 65 S N 2.361 118.082 115.700 0.035 0.000 1.670 65 S HA -0.196 4.274 4.470 0.000 0.000 0.245 65 S C 1.069 175.658 174.600 -0.018 0.000 0.926 65 S CA 0.763 58.972 58.200 0.016 0.000 1.287 65 S CB -1.339 61.876 63.200 0.025 0.000 1.553 65 S HN 0.758 nan 8.310 nan 0.000 0.527 66 R N 0.474 120.953 120.500 -0.034 0.000 2.254 66 R HA 0.536 4.876 4.340 0.000 0.000 0.193 66 R C 0.964 177.199 176.300 -0.108 0.000 0.929 66 R CA 0.671 56.740 56.100 -0.051 0.000 1.038 66 R CB 0.405 30.690 30.300 -0.024 0.000 1.009 66 R HN 0.655 nan 8.270 nan 0.000 0.512 67 I N 0.474 120.931 120.570 -0.188 0.000 2.577 67 I HA 0.190 4.360 4.170 0.000 0.000 0.305 67 I C -0.824 174.960 176.117 -0.554 0.000 0.986 67 I CA -0.322 60.774 61.300 -0.340 0.000 1.189 67 I CB 1.814 39.589 38.000 -0.375 0.000 1.355 67 I HN -0.122 nan 8.210 nan 0.000 0.476 68 S N 7.246 122.697 115.700 -0.415 0.000 2.603 68 S HA 0.589 5.059 4.470 0.000 0.000 0.274 68 S C -1.196 173.408 174.600 0.006 0.000 1.168 68 S CA -0.638 57.426 58.200 -0.227 0.000 0.963 68 S CB 0.978 64.139 63.200 -0.064 0.000 1.078 68 S HN 0.479 nan 8.310 nan 0.000 0.477 69 I N 4.386 125.133 120.570 0.295 0.000 2.436 69 I HA 0.502 4.672 4.170 0.000 0.000 0.289 69 I C 0.156 176.519 176.117 0.410 0.000 1.010 69 I CA -0.438 61.125 61.300 0.439 0.000 1.098 69 I CB 2.312 40.697 38.000 0.642 0.000 1.266 69 I HN 0.824 nan 8.210 nan 0.000 0.434 70 T N 3.104 117.915 114.554 0.428 0.000 2.864 70 T HA 0.810 5.160 4.350 0.000 0.000 0.289 70 T C -0.602 174.369 174.700 0.452 0.000 1.082 70 T CA -1.014 61.317 62.100 0.385 0.000 1.009 70 T CB 2.449 71.512 68.868 0.325 0.000 1.234 70 T HN 0.773 nan 8.240 nan 0.000 0.526 71 R N -0.321 120.394 120.500 0.360 0.000 2.817 71 R HA 0.734 5.074 4.340 0.000 0.000 0.268 71 R C -1.967 174.510 176.300 0.295 0.000 1.027 71 R CA -0.924 55.340 56.100 0.274 0.000 0.928 71 R CB 1.661 32.071 30.300 0.184 0.000 1.228 71 R HN 0.630 nan 8.270 nan 0.000 0.469 72 D N 0.690 121.226 120.400 0.227 0.000 2.473 72 D HA 0.183 4.823 4.640 0.000 0.000 0.253 72 D C -0.139 176.229 176.300 0.112 0.000 1.233 72 D CA -0.453 53.672 54.000 0.209 0.000 0.908 72 D CB 2.230 43.210 40.800 0.300 0.000 1.170 72 D HN 0.610 nan 8.370 nan 0.000 0.558 73 T N 1.045 115.657 114.554 0.097 0.000 2.915 73 T HA -0.109 4.241 4.350 0.000 0.000 0.269 73 T C 1.824 176.559 174.700 0.058 0.000 1.071 73 T CA 1.554 63.698 62.100 0.073 0.000 1.132 73 T CB 0.158 69.071 68.868 0.074 0.000 0.878 73 T HN 0.477 nan 8.240 nan 0.000 0.479 74 S N 0.937 116.673 115.700 0.060 0.000 2.478 74 S HA 0.141 4.611 4.470 0.000 0.000 0.222 74 S C 1.684 176.309 174.600 0.042 0.000 1.008 74 S CA 0.187 58.416 58.200 0.047 0.000 0.928 74 S CB -0.074 63.153 63.200 0.045 0.000 0.781 74 S HN 0.395 nan 8.310 nan 0.000 0.518 75 K N 0.907 121.338 120.400 0.052 0.000 2.354 75 K HA 0.275 4.595 4.320 0.000 0.000 0.194 75 K C -0.317 176.287 176.600 0.007 0.000 1.038 75 K CA -0.077 56.235 56.287 0.042 0.000 1.052 75 K CB 0.133 32.680 32.500 0.079 0.000 0.861 75 K HN 0.127 nan 8.250 nan 0.000 0.535 76 N N 2.531 121.230 118.700 -0.002 0.000 2.726 76 N HA -0.167 4.573 4.740 0.000 0.000 0.253 76 N C -1.287 174.146 175.510 -0.128 0.000 1.059 76 N CA 1.019 54.038 53.050 -0.051 0.000 0.701 76 N CB -0.942 37.518 38.487 -0.046 0.000 0.899 76 N HN 0.418 nan 8.380 nan 0.000 0.548 77 Q N -0.273 119.437 119.800 -0.150 0.000 2.462 77 Q HA 0.631 4.971 4.340 0.000 0.000 0.285 77 Q C -0.980 174.778 176.000 -0.403 0.000 1.035 77 Q CA -0.962 54.646 55.803 -0.325 0.000 0.799 77 Q CB 1.938 30.460 28.738 -0.361 0.000 1.452 77 Q HN 0.345 nan 8.270 nan 0.000 0.404 78 Y N -1.755 118.123 120.300 -0.703 0.000 2.581 78 Y HA 0.788 5.338 4.550 0.000 0.000 0.345 78 Y C -1.609 173.973 175.900 -0.531 0.000 1.036 78 Y CA -1.180 56.607 58.100 -0.521 0.000 1.042 78 Y CB 1.031 39.387 38.460 -0.173 0.000 1.289 78 Y HN 0.574 nan 8.280 nan 0.000 0.471 79 Y N 1.369 121.914 120.300 0.408 0.000 2.634 79 Y HA 0.727 5.277 4.550 0.000 0.000 0.340 79 Y C -1.224 174.827 175.900 0.252 0.000 1.058 79 Y CA -1.430 56.849 58.100 0.297 0.000 1.081 79 Y CB 1.935 40.455 38.460 0.100 0.000 1.295 79 Y HN 0.731 nan 8.280 nan 0.000 0.487 80 L N 1.911 123.068 121.223 -0.111 0.000 2.385 80 L HA 0.550 4.890 4.340 0.000 0.000 0.273 80 L C -1.180 175.499 176.870 -0.318 0.000 0.990 80 L CA -0.536 53.992 54.840 -0.520 0.000 0.821 80 L CB 2.011 43.118 42.059 -1.586 0.000 1.279 80 L HN 0.738 nan 8.230 nan 0.000 0.412 81 Q N 4.447 124.122 119.800 -0.209 0.000 2.321 81 Q HA 0.564 4.904 4.340 0.000 0.000 0.270 81 Q C -2.135 173.761 176.000 -0.174 0.000 1.032 81 Q CA -0.815 54.887 55.803 -0.168 0.000 0.784 81 Q CB 2.124 30.801 28.738 -0.102 0.000 1.264 81 Q HN 0.757 nan 8.270 nan 0.000 0.448 82 L N 4.721 125.847 121.223 -0.162 0.000 2.406 82 L HA 0.501 4.841 4.340 0.000 0.000 0.270 82 L C -1.288 175.531 176.870 -0.085 0.000 0.982 82 L CA -0.322 54.448 54.840 -0.116 0.000 0.843 82 L CB 1.476 43.478 42.059 -0.094 0.000 1.225 82 L HN 0.605 nan 8.230 nan 0.000 0.412 83 N N 1.659 120.319 118.700 -0.067 0.000 2.413 83 N HA 0.312 5.052 4.740 0.000 0.000 0.266 83 N C 0.127 175.619 175.510 -0.030 0.000 1.238 83 N CA 0.011 53.032 53.050 -0.049 0.000 0.972 83 N CB 1.046 39.507 38.487 -0.044 0.000 1.210 83 N HN 0.583 nan 8.380 nan 0.000 0.547 84 S N -1.291 114.394 115.700 -0.025 0.000 3.477 84 S HA -0.124 4.346 4.470 0.000 0.000 0.371 84 S C 0.560 175.156 174.600 -0.007 0.000 0.965 84 S CA 0.408 58.599 58.200 -0.015 0.000 1.239 84 S CB -2.061 61.132 63.200 -0.012 0.000 0.918 84 S HN 0.502 nan 8.310 nan 0.000 0.498 85 V N -0.770 119.141 119.914 -0.006 0.000 3.051 85 V HA 0.812 4.933 4.120 0.000 0.000 0.306 85 V C 0.668 176.770 176.094 0.013 0.000 1.083 85 V CA 0.157 62.464 62.300 0.012 0.000 1.104 85 V CB 1.386 33.217 31.823 0.013 0.000 1.027 85 V HN 0.785 nan 8.190 nan 0.000 0.483 86 T N -1.565 113.004 114.554 0.025 0.000 2.865 86 T HA 0.425 4.775 4.350 0.000 0.000 0.294 86 T C 1.028 175.748 174.700 0.033 0.000 1.119 86 T CA 0.083 62.192 62.100 0.015 0.000 1.007 86 T CB 1.125 69.994 68.868 0.002 0.000 1.225 86 T HN 1.269 nan 8.240 nan 0.000 0.515 87 T N -1.220 113.347 114.554 0.021 0.000 2.869 87 T HA -0.141 4.209 4.350 0.000 0.000 0.270 87 T C 1.246 175.978 174.700 0.054 0.000 1.082 87 T CA 1.674 63.796 62.100 0.038 0.000 1.123 87 T CB -0.744 68.131 68.868 0.012 0.000 0.856 87 T HN 0.670 nan 8.240 nan 0.000 0.499 88 E N 1.277 121.491 120.200 0.024 0.000 2.472 88 E HA -0.007 4.343 4.350 0.000 0.000 0.200 88 E C 1.558 178.206 176.600 0.081 0.000 1.046 88 E CA 0.570 56.965 56.400 -0.008 0.000 0.871 88 E CB -0.271 29.379 29.700 -0.083 0.000 0.806 88 E HN 0.607 nan 8.360 nan 0.000 0.533 89 D N -0.238 120.258 120.400 0.160 0.000 2.340 89 D HA -0.002 4.639 4.640 0.000 0.000 0.220 89 D C -0.106 176.412 176.300 0.363 0.000 1.039 89 D CA 0.307 54.486 54.000 0.299 0.000 0.866 89 D CB 0.149 41.079 40.800 0.216 0.000 0.913 89 D HN 0.021 nan 8.370 nan 0.000 0.523 90 T N 1.442 116.161 114.554 0.275 0.000 2.867 90 T HA 0.405 4.755 4.350 0.000 0.000 0.297 90 T C 0.230 175.109 174.700 0.298 0.000 0.989 90 T CA 0.126 62.384 62.100 0.264 0.000 1.159 90 T CB 0.898 69.885 68.868 0.198 0.000 0.928 90 T HN 0.163 nan 8.240 nan 0.000 0.538 91 A N 3.240 126.213 122.820 0.255 0.000 2.456 91 A HA 0.621 4.941 4.320 0.000 0.000 0.294 91 A C -0.537 177.059 177.584 0.020 0.000 1.057 91 A CA -0.998 51.063 52.037 0.040 0.000 0.623 91 A CB 0.762 19.552 19.000 -0.350 0.000 1.338 91 A HN 0.553 nan 8.150 nan 0.000 0.464 92 T N 1.353 115.811 114.554 -0.160 0.000 2.767 92 T HA 0.590 4.940 4.350 0.000 0.000 0.288 92 T C -1.326 173.137 174.700 -0.395 0.000 0.963 92 T CA 0.443 62.423 62.100 -0.199 0.000 1.019 92 T CB -0.013 68.702 68.868 -0.254 0.000 0.923 92 T HN 0.332 nan 8.240 nan 0.000 0.468 93 Y N 2.373 122.487 120.300 -0.310 0.000 2.341 93 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 93 Y C -0.377 175.440 175.900 -0.138 0.000 1.014 93 Y CA -1.076 56.943 58.100 -0.134 0.000 1.111 93 Y CB 0.923 39.371 38.460 -0.020 0.000 1.194 93 Y HN 0.576 nan 8.280 nan 0.000 0.462 94 Y N 1.404 121.911 120.300 0.344 0.000 2.485 94 Y HA 0.590 5.140 4.550 0.000 0.000 0.345 94 Y C -0.129 175.853 175.900 0.136 0.000 0.998 94 Y CA -1.464 56.804 58.100 0.280 0.000 1.059 94 Y CB 1.462 40.137 38.460 0.358 0.000 1.234 94 Y HN 0.682 nan 8.280 nan 0.000 0.461 95 c N 0.710 119.334 118.600 0.040 0.000 2.411 95 c HA 1.041 5.611 4.570 0.000 0.000 0.330 95 c C -0.064 173.860 174.090 -0.277 0.000 1.224 95 c CA -0.719 55.357 56.329 -0.421 0.000 1.770 95 c CB 0.252 42.181 42.510 -0.969 0.000 2.297 95 c HN 1.058 nan 8.230 nan 0.000 0.507 96 A N 2.128 124.727 122.820 -0.369 0.000 2.609 96 A HA 0.904 5.224 4.320 0.000 0.000 0.291 96 A C -0.163 177.295 177.584 -0.209 0.000 1.096 96 A CA -0.050 51.647 52.037 -0.566 0.000 0.684 96 A CB 0.810 18.816 19.000 -1.656 0.000 1.282 96 A HN 1.871 nan 8.150 nan 0.000 0.412 97 S N -0.754 114.831 115.700 -0.192 0.000 2.614 97 S HA 0.262 4.732 4.470 0.000 0.000 0.265 97 S C 0.635 175.110 174.600 -0.208 0.000 1.303 97 S CA 0.281 58.355 58.200 -0.211 0.000 1.000 97 S CB 0.399 63.449 63.200 -0.251 0.000 0.935 97 S HN 1.247 nan 8.310 nan 0.000 0.551 98 W N 2.197 123.257 121.300 -0.401 0.000 2.363 98 W HA 0.087 4.747 4.660 0.000 0.000 0.296 98 W C 2.096 178.490 176.519 -0.208 0.000 1.212 98 W CA 1.554 58.717 57.345 -0.304 0.000 1.260 98 W CB -0.841 28.354 29.460 -0.442 0.000 1.131 98 W HN 0.852 nan 8.180 nan 0.000 0.530 99 G N -0.394 108.402 108.800 -0.006 0.000 2.625 99 G HA2 0.114 4.074 3.960 0.000 0.000 0.214 99 G HA3 0.114 4.074 3.960 0.000 0.000 0.214 99 G C 1.456 176.280 174.900 -0.126 0.000 1.132 99 G CA 0.613 45.656 45.100 -0.095 0.000 0.782 99 G HN 0.907 nan 8.290 nan 0.000 0.538 100 G N 0.965 109.696 108.800 -0.115 0.000 2.189 100 G HA2 -0.364 3.596 3.960 0.000 0.000 0.267 100 G HA3 -0.364 3.596 3.960 0.000 0.000 0.267 100 G C 1.025 176.065 174.900 0.233 0.000 0.975 100 G CA 0.956 46.100 45.100 0.073 0.000 0.644 100 G HN 0.669 nan 8.290 nan 0.000 0.537 101 D N -0.584 119.872 120.400 0.094 0.000 2.317 101 D HA 0.172 4.812 4.640 0.000 0.000 0.211 101 D C 1.001 177.410 176.300 0.182 0.000 0.966 101 D CA 0.928 55.003 54.000 0.126 0.000 0.876 101 D CB 0.419 41.254 40.800 0.058 0.000 0.927 101 D HN 0.788 nan 8.370 nan 0.000 0.519 102 V N -0.392 119.614 119.914 0.154 0.000 2.841 102 V HA 0.578 4.698 4.120 0.000 0.000 0.310 102 V C -2.069 174.093 176.094 0.113 0.000 1.090 102 V CA -0.790 61.629 62.300 0.198 0.000 0.930 102 V CB 2.249 34.172 31.823 0.167 0.000 1.014 102 V HN 0.080 nan 8.190 nan 0.000 0.425 103 W N 2.943 124.277 121.300 0.055 0.000 3.127 103 W HA 0.769 5.429 4.660 0.000 0.000 0.330 103 W C 0.412 176.970 176.519 0.065 0.000 1.187 103 W CA -0.215 57.158 57.345 0.046 0.000 1.198 103 W CB 2.023 31.473 29.460 -0.017 0.000 1.408 103 W HN 0.900 nan 8.180 nan 0.000 0.529 104 G N 0.270 109.251 108.800 0.302 0.000 2.580 104 G HA2 0.465 4.425 3.960 0.000 0.000 0.278 104 G HA3 0.465 4.425 3.960 0.000 0.000 0.278 104 G C 0.661 175.749 174.900 0.315 0.000 1.212 104 G CA -0.061 45.172 45.100 0.222 0.000 0.939 104 G HN 0.739 nan 8.290 nan 0.000 0.513 105 A N -1.022 121.929 122.820 0.219 0.000 2.066 105 A HA 0.495 4.815 4.320 0.000 0.000 0.218 105 A C 1.559 179.310 177.584 0.279 0.000 1.157 105 A CA 1.629 53.796 52.037 0.216 0.000 0.670 105 A CB -0.918 18.154 19.000 0.120 0.000 0.804 105 A HN 2.587 nan 8.150 nan 0.000 0.453 106 G N -2.734 106.201 108.800 0.226 0.000 2.692 106 G HA2 0.255 4.215 3.960 0.000 0.000 0.686 106 G HA3 0.255 4.215 3.960 0.000 0.000 0.686 106 G C -0.364 174.489 174.900 -0.078 0.000 1.243 106 G CA -0.103 44.961 45.100 -0.059 0.000 0.782 106 G HN 1.192 nan 8.290 nan 0.000 0.625 107 T N 0.561 115.050 114.554 -0.109 0.000 3.032 107 T HA 0.666 5.016 4.350 0.000 0.000 0.312 107 T C 0.284 174.977 174.700 -0.012 0.000 1.078 107 T CA 0.461 62.539 62.100 -0.035 0.000 1.028 107 T CB 1.287 70.159 68.868 0.006 0.000 1.091 107 T HN 1.027 nan 8.240 nan 0.000 0.457 108 T N 3.742 118.290 114.554 -0.010 0.000 2.884 108 T HA 0.520 4.871 4.350 0.000 0.000 0.298 108 T C -0.325 174.401 174.700 0.044 0.000 0.998 108 T CA -0.299 61.823 62.100 0.037 0.000 1.124 108 T CB 0.711 69.589 68.868 0.016 0.000 0.931 108 T HN 0.470 nan 8.240 nan 0.000 0.531 109 V N 3.820 123.798 119.914 0.108 0.000 2.531 109 V HA 0.441 4.561 4.120 0.000 0.000 0.301 109 V C 0.074 176.234 176.094 0.110 0.000 1.034 109 V CA -0.796 61.517 62.300 0.021 0.000 0.865 109 V CB 2.181 33.881 31.823 -0.206 0.000 0.995 109 V HN 0.959 nan 8.190 nan 0.000 0.424 110 T N 4.124 118.734 114.554 0.093 0.000 2.797 110 T HA 0.545 4.895 4.350 0.000 0.000 0.279 110 T C -0.359 174.428 174.700 0.146 0.000 0.991 110 T CA -0.419 61.773 62.100 0.153 0.000 0.979 110 T CB 1.730 70.715 68.868 0.195 0.000 0.943 110 T HN 0.328 nan 8.240 nan 0.000 0.444 111 V N 3.284 123.284 119.914 0.142 0.000 2.333 111 V HA 0.719 4.839 4.120 0.000 0.000 0.274 111 V C 0.147 176.304 176.094 0.104 0.000 1.028 111 V CA -0.295 62.067 62.300 0.104 0.000 0.851 111 V CB 0.982 32.852 31.823 0.079 0.000 1.000 111 V HN 0.944 nan 8.190 nan 0.000 0.456 112 S N 2.910 118.670 115.700 0.101 0.000 2.547 112 S HA 0.446 4.916 4.470 0.000 0.000 0.270 112 S C 0.466 175.044 174.600 -0.037 0.000 1.150 112 S CA 0.121 58.334 58.200 0.022 0.000 0.850 112 S CB 2.215 65.450 63.200 0.059 0.000 1.118 112 S HN 0.863 nan 8.310 nan 0.000 0.461 113 S N 1.643 117.267 115.700 -0.128 0.000 2.554 113 S HA 0.539 5.009 4.470 0.000 0.000 0.226 113 S C 0.696 175.174 174.600 -0.203 0.000 0.980 113 S CA 0.130 58.261 58.200 -0.116 0.000 0.939 113 S CB 0.048 63.193 63.200 -0.091 0.000 0.832 113 S HN 1.103 nan 8.310 nan 0.000 0.486 114 A N 1.934 124.494 122.820 -0.433 0.000 2.407 114 A HA 0.506 4.826 4.320 0.000 0.000 0.248 114 A C 0.223 177.576 177.584 -0.385 0.000 1.082 114 A CA -0.307 51.353 52.037 -0.628 0.000 0.785 114 A CB 0.315 18.516 19.000 -1.332 0.000 1.020 114 A HN 0.496 nan 8.150 nan 0.000 0.489 115 K N 0.538 120.843 120.400 -0.158 0.000 2.095 115 K HA 0.413 4.734 4.320 0.000 0.000 0.252 115 K C -0.187 176.560 176.600 0.245 0.000 0.977 115 K CA -0.453 55.873 56.287 0.066 0.000 0.900 115 K CB 1.132 33.654 32.500 0.036 0.000 1.060 115 K HN 0.689 nan 8.250 nan 0.000 0.449 116 T N 2.094 116.830 114.554 0.303 0.000 2.905 116 T HA 0.025 4.375 4.350 0.000 0.000 0.299 116 T C -0.275 174.595 174.700 0.283 0.000 1.024 116 T CA 0.445 62.750 62.100 0.341 0.000 1.151 116 T CB 0.086 69.071 68.868 0.195 0.000 0.987 116 T HN 0.450 nan 8.240 nan 0.000 0.535 117 T N 2.574 117.347 114.554 0.364 0.000 2.991 117 T HA 0.585 4.936 4.350 0.000 0.000 0.303 117 T C 0.009 174.864 174.700 0.258 0.000 1.015 117 T CA -0.739 61.514 62.100 0.254 0.000 1.007 117 T CB 1.463 70.446 68.868 0.192 0.000 1.034 117 T HN 0.768 nan 8.240 nan 0.000 0.446 118 A N 5.188 128.124 122.820 0.194 0.000 2.445 118 A HA 0.645 4.965 4.320 0.000 0.000 0.242 118 A C -2.063 175.533 177.584 0.019 0.000 1.075 118 A CA -1.041 51.084 52.037 0.147 0.000 0.777 118 A CB -0.230 18.840 19.000 0.117 0.000 1.013 118 A HN 0.544 nan 8.150 nan 0.000 0.493 119 P HA 0.281 nan 4.420 nan 0.000 0.278 119 P C -0.581 176.652 177.300 -0.112 0.000 1.258 119 P CA -0.358 62.706 63.100 -0.059 0.000 0.811 119 P CB 1.166 32.774 31.700 -0.153 0.000 1.063 120 S N 0.044 115.636 115.700 -0.180 0.000 2.451 120 S HA 0.369 4.839 4.470 0.000 0.000 0.301 120 S C -0.203 174.049 174.600 -0.581 0.000 1.116 120 S CA -0.583 57.388 58.200 -0.383 0.000 1.093 120 S CB 0.690 63.609 63.200 -0.468 0.000 1.017 120 S HN 0.176 nan 8.310 nan 0.000 0.482 121 V N 5.037 124.653 119.914 -0.497 0.000 2.328 121 V HA 0.390 4.510 4.120 0.000 0.000 0.278 121 V C -1.320 174.592 176.094 -0.304 0.000 1.021 121 V CA -0.634 61.449 62.300 -0.362 0.000 0.838 121 V CB 0.130 31.834 31.823 -0.199 0.000 0.999 121 V HN 0.746 nan 8.190 nan 0.000 0.447 122 Y N 6.410 126.718 120.300 0.014 0.000 2.352 122 Y HA 0.536 5.086 4.550 0.000 0.000 0.339 122 Y C -2.050 173.872 175.900 0.037 0.000 0.992 122 Y CA -3.464 54.652 58.100 0.026 0.000 1.100 122 Y CB 1.551 40.029 38.460 0.030 0.000 1.192 122 Y HN 0.415 nan 8.280 nan 0.000 0.458 123 P HA 0.238 nan 4.420 nan 0.000 0.279 123 P C -0.997 176.384 177.300 0.135 0.000 1.239 123 P CA -0.103 63.092 63.100 0.158 0.000 0.789 123 P CB 1.456 33.242 31.700 0.144 0.000 0.933 124 L N 2.619 123.912 121.223 0.116 0.000 2.316 124 L HA 0.689 5.029 4.340 0.000 0.000 0.280 124 L C 0.265 177.138 176.870 0.004 0.000 1.006 124 L CA -0.595 54.287 54.840 0.070 0.000 0.836 124 L CB 1.540 43.649 42.059 0.083 0.000 1.221 124 L HN 0.415 nan 8.230 nan 0.000 0.418 125 A N 4.785 127.606 122.820 0.003 0.000 2.454 125 A HA 0.953 5.273 4.320 0.000 0.000 0.302 125 A C -2.537 175.053 177.584 0.010 0.000 1.079 125 A CA -1.305 50.709 52.037 -0.038 0.000 0.731 125 A CB 1.191 20.228 19.000 0.062 0.000 1.299 125 A HN 0.485 nan 8.150 nan 0.000 0.413 126 P HA 0.237 nan 4.420 nan 0.000 0.267 126 P C -0.158 177.185 177.300 0.071 0.000 1.200 126 P CA -0.039 63.090 63.100 0.048 0.000 0.772 126 P CB 0.308 32.052 31.700 0.074 0.000 0.855 127 V N 2.566 122.509 119.914 0.049 0.000 2.694 127 V HA -0.091 4.029 4.120 0.000 0.000 0.306 127 V C 1.310 177.438 176.094 0.056 0.000 1.054 127 V CA 0.218 62.545 62.300 0.045 0.000 1.161 127 V CB -0.818 31.022 31.823 0.029 0.000 0.916 127 V HN 0.987 nan 8.190 nan 0.000 0.490 128 C N 2.143 121.476 119.300 0.054 0.000 4.784 128 C HA -0.172 4.288 4.460 0.000 0.000 0.261 128 C C 1.657 176.691 174.990 0.072 0.000 1.492 128 C CA 0.462 59.511 59.018 0.052 0.000 1.622 128 C CB -2.297 25.467 27.740 0.040 0.000 1.855 128 C HN 2.287 nan 8.230 nan 0.000 0.662 129 G N 0.627 109.494 108.800 0.112 0.000 2.249 129 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 129 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 129 G C -0.004 174.987 174.900 0.151 0.000 1.036 129 G CA 1.175 46.379 45.100 0.173 0.000 0.824 129 G HN 0.758 nan 8.290 nan 0.000 0.504 130 D N -0.476 119.999 120.400 0.124 0.000 1.799 130 D HA 0.515 5.155 4.640 0.000 0.000 0.258 130 D C 1.038 177.412 176.300 0.123 0.000 1.087 130 D CA 1.904 55.962 54.000 0.096 0.000 0.939 130 D CB 0.185 41.026 40.800 0.070 0.000 1.307 130 D HN 0.483 nan 8.370 nan 0.000 0.466 131 T N -2.956 111.656 114.554 0.096 0.000 3.135 131 T HA 0.150 4.500 4.350 0.000 0.000 0.414 131 T C -0.457 174.278 174.700 0.058 0.000 1.587 131 T CA -0.178 61.979 62.100 0.095 0.000 0.999 131 T CB -0.076 68.858 68.868 0.111 0.000 1.686 131 T HN 0.322 nan 8.240 nan 0.000 0.462 132 T N 1.079 115.661 114.554 0.047 0.000 3.469 132 T HA 0.409 4.759 4.350 0.000 0.000 0.242 132 T C 1.413 176.130 174.700 0.027 0.000 0.994 132 T CA 0.534 62.654 62.100 0.033 0.000 1.152 132 T CB -0.445 68.439 68.868 0.027 0.000 1.205 132 T HN 0.875 nan 8.240 nan 0.000 0.372 133 G N 1.150 109.965 108.800 0.025 0.000 2.447 133 G HA2 0.240 4.200 3.960 0.000 0.000 0.269 133 G HA3 0.240 4.200 3.960 0.000 0.000 0.269 133 G C 0.865 175.778 174.900 0.022 0.000 1.455 133 G CA 0.209 45.321 45.100 0.020 0.000 1.061 133 G HN 0.364 nan 8.290 nan 0.000 0.545 134 S N -0.784 114.927 115.700 0.017 0.000 2.558 134 S HA 0.191 4.662 4.470 0.000 0.000 0.217 134 S C 0.983 175.594 174.600 0.019 0.000 0.975 134 S CA 0.531 58.742 58.200 0.017 0.000 0.912 134 S CB -0.134 63.073 63.200 0.012 0.000 0.776 134 S HN 0.883 nan 8.310 nan 0.000 0.526 135 S N -0.022 115.689 115.700 0.018 0.000 2.632 135 S HA 0.808 5.278 4.470 0.000 0.000 0.289 135 S C -0.991 173.619 174.600 0.017 0.000 1.115 135 S CA -0.785 57.423 58.200 0.014 0.000 0.889 135 S CB 2.047 65.246 63.200 -0.001 0.000 1.116 135 S HN 0.092 nan 8.310 nan 0.000 0.486 136 V N 0.750 120.666 119.914 0.004 0.000 2.888 136 V HA 0.813 4.933 4.120 0.000 0.000 0.309 136 V C -0.877 175.163 176.094 -0.090 0.000 1.114 136 V CA 0.152 62.446 62.300 -0.011 0.000 0.940 136 V CB 2.033 33.890 31.823 0.056 0.000 1.021 136 V HN 1.325 nan 8.190 nan 0.000 0.426 137 T N 7.001 121.488 114.554 -0.112 0.000 2.807 137 T HA 0.707 5.057 4.350 0.000 0.000 0.279 137 T C -1.068 173.492 174.700 -0.233 0.000 0.993 137 T CA -0.558 61.442 62.100 -0.166 0.000 0.970 137 T CB 0.959 69.777 68.868 -0.084 0.000 0.950 137 T HN 0.565 nan 8.240 nan 0.000 0.441 138 L N 3.115 124.127 121.223 -0.351 0.000 2.299 138 L HA 0.968 5.308 4.340 0.000 0.000 0.268 138 L C 1.002 177.765 176.870 -0.178 0.000 1.012 138 L CA -0.619 54.005 54.840 -0.361 0.000 0.816 138 L CB 1.195 42.897 42.059 -0.594 0.000 1.355 138 L HN 0.960 nan 8.230 nan 0.000 0.457 139 G N -1.254 107.556 108.800 0.018 0.000 2.687 139 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 139 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 139 G C -2.076 173.067 174.900 0.405 0.000 1.420 139 G CA -0.321 44.930 45.100 0.251 0.000 0.796 139 G HN 0.610 nan 8.290 nan 0.000 0.485 140 c N 0.383 119.194 118.600 0.352 0.000 2.607 140 c HA 0.669 5.239 4.570 0.000 0.000 0.350 140 c C -1.159 173.007 174.090 0.128 0.000 1.101 140 c CA -0.701 55.728 56.329 0.167 0.000 1.282 140 c CB 0.210 42.675 42.510 -0.076 0.000 1.825 140 c HN 0.813 nan 8.230 nan 0.000 0.460 141 L N 7.157 128.455 121.223 0.124 0.000 2.280 141 L HA 0.689 5.030 4.340 0.000 0.000 0.287 141 L C -0.595 176.312 176.870 0.061 0.000 1.023 141 L CA 0.111 55.031 54.840 0.133 0.000 0.819 141 L CB 1.446 43.630 42.059 0.209 0.000 1.212 141 L HN 0.506 nan 8.230 nan 0.000 0.420 142 V N 5.955 125.904 119.914 0.057 0.000 2.288 142 V HA 0.397 4.517 4.120 0.000 0.000 0.266 142 V C 0.129 176.308 176.094 0.143 0.000 1.048 142 V CA -0.592 61.721 62.300 0.022 0.000 0.842 142 V CB 0.628 32.448 31.823 -0.005 0.000 1.064 142 V HN 0.733 nan 8.190 nan 0.000 0.472 143 K N 3.135 123.566 120.400 0.051 0.000 2.207 143 K HA 0.636 4.956 4.320 0.000 0.000 0.255 143 K C 0.784 177.432 176.600 0.079 0.000 0.941 143 K CA 0.191 56.535 56.287 0.096 0.000 0.825 143 K CB 1.603 34.189 32.500 0.145 0.000 1.119 143 K HN 0.826 nan 8.250 nan 0.000 0.430 144 G N 2.967 111.798 108.800 0.052 0.000 2.182 144 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 144 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 144 G C -0.682 174.261 174.900 0.071 0.000 1.042 144 G CA 0.806 45.923 45.100 0.028 0.000 0.775 144 G HN 0.671 nan 8.290 nan 0.000 0.501 145 Y N -1.970 118.340 120.300 0.017 0.000 2.496 145 Y HA 0.875 5.425 4.550 0.000 0.000 0.331 145 Y C -0.394 175.654 175.900 0.247 0.000 1.140 145 Y CA -3.009 55.065 58.100 -0.043 0.000 1.166 145 Y CB 1.423 39.634 38.460 -0.415 0.000 1.249 145 Y HN 0.416 nan 8.280 nan 0.000 0.479 146 F N 3.483 123.592 119.950 0.265 0.000 2.639 146 F HA 0.574 5.101 4.527 0.000 0.000 0.320 146 F C -3.036 173.019 175.800 0.424 0.000 1.128 146 F CA -2.010 56.198 58.000 0.346 0.000 1.037 146 F CB 2.260 41.376 39.000 0.194 0.000 1.288 146 F HN 0.459 nan 8.300 nan 0.000 0.463 147 P HA 0.264 nan 4.420 nan 0.000 0.314 147 P C -0.963 176.263 177.300 -0.123 0.000 1.306 147 P CA -0.315 62.314 63.100 -0.785 0.000 0.782 147 P CB 1.320 32.436 31.700 -0.974 0.000 1.337 148 E N 0.151 120.112 120.200 -0.398 0.000 2.392 148 E HA 0.217 4.567 4.350 0.000 0.000 0.259 148 E C -1.696 174.836 176.600 -0.114 0.000 1.108 148 E CA -0.802 55.462 56.400 -0.227 0.000 0.916 148 E CB -0.097 29.319 29.700 -0.475 0.000 0.989 148 E HN 0.448 nan 8.360 nan 0.000 0.432 149 P HA 0.385 nan 4.420 nan 0.000 0.310 149 P C -1.079 176.192 177.300 -0.048 0.000 1.292 149 P CA -0.576 62.503 63.100 -0.036 0.000 0.861 149 P CB 1.393 33.054 31.700 -0.064 0.000 1.337 150 V N -3.835 115.983 119.914 -0.160 0.000 2.962 150 V HA 0.831 4.951 4.120 0.000 0.000 0.313 150 V C -0.418 175.578 176.094 -0.162 0.000 1.099 150 V CA -0.774 61.381 62.300 -0.241 0.000 0.971 150 V CB 1.204 32.686 31.823 -0.568 0.000 1.028 150 V HN 0.777 nan 8.190 nan 0.000 0.430 151 T N 1.498 115.966 114.554 -0.145 0.000 2.797 151 T HA 0.777 5.127 4.350 0.000 0.000 0.279 151 T C -0.796 173.815 174.700 -0.149 0.000 0.991 151 T CA -0.473 61.557 62.100 -0.118 0.000 0.979 151 T CB 1.533 70.346 68.868 -0.092 0.000 0.943 151 T HN 1.039 nan 8.240 nan 0.000 0.444 152 L N 3.490 124.623 121.223 -0.149 0.000 2.356 152 L HA 0.771 5.111 4.340 0.000 0.000 0.277 152 L C -0.270 176.466 176.870 -0.223 0.000 0.996 152 L CA -0.279 54.428 54.840 -0.222 0.000 0.822 152 L CB 1.970 43.891 42.059 -0.229 0.000 1.256 152 L HN 1.147 nan 8.230 nan 0.000 0.413 153 T N -0.732 113.645 114.554 -0.295 0.000 2.901 153 T HA 0.577 4.927 4.350 0.000 0.000 0.293 153 T C -1.362 173.127 174.700 -0.352 0.000 1.084 153 T CA -0.642 61.334 62.100 -0.207 0.000 1.008 153 T CB 1.248 70.065 68.868 -0.085 0.000 1.170 153 T HN 0.514 nan 8.240 nan 0.000 0.509 154 W N 0.970 122.259 121.300 -0.018 0.000 2.532 154 W HA 0.557 5.217 4.660 0.000 0.000 0.321 154 W C 0.039 176.554 176.519 -0.006 0.000 1.037 154 W CA -0.425 56.912 57.345 -0.014 0.000 1.220 154 W CB 0.993 30.440 29.460 -0.022 0.000 1.361 154 W HN 0.788 nan 8.180 nan 0.000 0.468 155 N N 2.191 121.031 118.700 0.232 0.000 2.705 155 N HA -0.238 4.502 4.740 0.000 0.000 0.255 155 N C 0.267 175.829 175.510 0.086 0.000 1.008 155 N CA 1.649 54.786 53.050 0.145 0.000 0.742 155 N CB -1.536 37.041 38.487 0.150 0.000 0.906 155 N HN 0.570 nan 8.380 nan 0.000 0.541 156 S N -2.727 113.001 115.700 0.047 0.000 3.402 156 S HA -0.200 4.270 4.470 0.000 0.000 0.329 156 S C 1.378 175.994 174.600 0.027 0.000 1.194 156 S CA 2.008 60.220 58.200 0.019 0.000 0.951 156 S CB -1.477 61.734 63.200 0.018 0.000 0.975 156 S HN 1.602 nan 8.310 nan 0.000 0.574 157 G N -0.592 108.239 108.800 0.052 0.000 2.195 157 G HA2 -0.290 3.670 3.960 0.000 0.000 0.224 157 G HA3 -0.290 3.670 3.960 0.000 0.000 0.224 157 G C 0.746 175.682 174.900 0.059 0.000 0.990 157 G CA 0.760 45.892 45.100 0.052 0.000 0.639 157 G HN 0.915 nan 8.290 nan 0.000 0.514 158 S N -0.970 114.769 115.700 0.066 0.000 2.489 158 S HA 0.290 4.760 4.470 0.000 0.000 0.228 158 S C 0.796 175.431 174.600 0.059 0.000 0.995 158 S CA 0.973 59.206 58.200 0.054 0.000 0.934 158 S CB -0.109 63.122 63.200 0.051 0.000 0.771 158 S HN 0.756 nan 8.310 nan 0.000 0.522 159 L N 2.003 123.282 121.223 0.092 0.000 2.295 159 L HA 0.498 4.838 4.340 0.000 0.000 0.281 159 L C 0.571 177.491 176.870 0.084 0.000 1.018 159 L CA 0.092 54.974 54.840 0.070 0.000 0.841 159 L CB 1.299 43.409 42.059 0.085 0.000 1.218 159 L HN 0.093 nan 8.230 nan 0.000 0.424 160 S N 0.180 115.898 115.700 0.030 0.000 2.589 160 S HA 0.297 4.767 4.470 0.000 0.000 0.235 160 S C 0.700 175.285 174.600 -0.025 0.000 1.051 160 S CA -0.236 57.981 58.200 0.027 0.000 0.978 160 S CB 0.119 63.333 63.200 0.022 0.000 0.929 160 S HN 0.465 nan 8.310 nan 0.000 0.523 161 S N 1.081 116.750 115.700 -0.053 0.000 2.632 161 S HA 0.587 5.058 4.470 0.000 0.000 0.271 161 S C 1.091 175.607 174.600 -0.140 0.000 1.260 161 S CA 0.135 58.284 58.200 -0.085 0.000 1.010 161 S CB 0.691 63.851 63.200 -0.066 0.000 0.965 161 S HN 1.165 nan 8.310 nan 0.000 0.534 162 G N 0.358 109.055 108.800 -0.171 0.000 2.283 162 G HA2 -0.204 3.756 3.960 0.000 0.000 0.280 162 G HA3 -0.204 3.756 3.960 0.000 0.000 0.280 162 G C -0.119 174.601 174.900 -0.299 0.000 1.029 162 G CA 0.238 45.203 45.100 -0.225 0.000 0.840 162 G HN 0.597 nan 8.290 nan 0.000 0.505 163 V N 1.141 120.870 119.914 -0.309 0.000 2.547 163 V HA 0.629 4.749 4.120 0.000 0.000 0.299 163 V C -0.095 175.792 176.094 -0.345 0.000 1.040 163 V CA -0.956 61.205 62.300 -0.231 0.000 0.913 163 V CB 1.857 33.664 31.823 -0.027 0.000 0.992 163 V HN 0.382 nan 8.190 nan 0.000 0.449 164 H N 1.895 120.943 119.070 -0.036 0.000 2.906 164 H HA 0.413 4.969 4.556 0.000 0.000 0.324 164 H C -0.662 174.536 175.328 -0.217 0.000 0.973 164 H CA -0.369 55.548 56.048 -0.218 0.000 1.321 164 H CB 1.983 31.557 29.762 -0.313 0.000 1.535 164 H HN 0.559 nan 8.280 nan 0.000 0.518 165 T N 5.114 119.605 114.554 -0.104 0.000 2.770 165 T HA 0.345 4.695 4.350 0.000 0.000 0.283 165 T C 0.215 174.840 174.700 -0.125 0.000 0.988 165 T CA -0.482 61.623 62.100 0.008 0.000 0.957 165 T CB 0.221 69.124 68.868 0.060 0.000 0.930 165 T HN 0.147 nan 8.240 nan 0.000 0.443 166 F N 3.178 123.193 119.950 0.109 0.000 2.370 166 F HA 0.467 4.994 4.527 0.000 0.000 0.324 166 F C -1.806 174.042 175.800 0.079 0.000 1.116 166 F CA -2.584 55.467 58.000 0.084 0.000 1.123 166 F CB -0.046 38.998 39.000 0.073 0.000 1.238 166 F HN 0.315 nan 8.300 nan 0.000 0.536 167 P HA 0.229 nan 4.420 nan 0.000 0.271 167 P C -0.954 176.462 177.300 0.194 0.000 1.216 167 P CA -0.334 62.872 63.100 0.177 0.000 0.776 167 P CB 0.558 32.344 31.700 0.145 0.000 0.881 168 A N 2.832 125.760 122.820 0.180 0.000 2.445 168 A HA 0.442 4.762 4.320 0.000 0.000 0.242 168 A C 0.231 177.939 177.584 0.206 0.000 1.075 168 A CA -0.088 52.075 52.037 0.211 0.000 0.777 168 A CB -0.183 18.956 19.000 0.231 0.000 1.013 168 A HN 0.475 nan 8.150 nan 0.000 0.493 169 V N 0.352 120.369 119.914 0.172 0.000 2.864 169 V HA 0.723 4.844 4.120 0.000 0.000 0.314 169 V C -0.395 175.727 176.094 0.047 0.000 1.073 169 V CA -1.168 61.200 62.300 0.113 0.000 0.956 169 V CB 1.453 33.310 31.823 0.056 0.000 1.023 169 V HN 0.829 nan 8.190 nan 0.000 0.435 170 L N 3.021 124.222 121.223 -0.037 0.000 2.319 170 L HA 0.518 4.858 4.340 0.000 0.000 0.280 170 L C 0.009 176.788 176.870 -0.151 0.000 1.099 170 L CA 0.544 55.248 54.840 -0.226 0.000 0.828 170 L CB 0.833 42.754 42.059 -0.231 0.000 1.150 170 L HN 1.013 nan 8.230 nan 0.000 0.442 171 Q N 3.363 123.057 119.800 -0.176 0.000 2.347 171 Q HA 0.377 4.717 4.340 0.000 0.000 0.265 171 Q C -0.118 175.808 176.000 -0.124 0.000 1.024 171 Q CA -0.009 55.728 55.803 -0.111 0.000 0.731 171 Q CB 0.996 29.692 28.738 -0.070 0.000 1.245 171 Q HN 0.862 nan 8.270 nan 0.000 0.472 172 S N 3.448 119.082 115.700 -0.109 0.000 3.524 172 S HA -0.226 4.244 4.470 0.000 0.000 0.377 172 S C -0.016 174.496 174.600 -0.146 0.000 0.949 172 S CA 1.042 59.178 58.200 -0.105 0.000 1.264 172 S CB -1.503 61.652 63.200 -0.076 0.000 0.918 172 S HN 1.050 nan 8.310 nan 0.000 0.517 173 D N -1.730 118.556 120.400 -0.189 0.000 2.495 173 D HA -0.177 4.463 4.640 0.000 0.000 0.175 173 D C 0.231 176.331 176.300 -0.334 0.000 1.040 173 D CA 1.959 55.806 54.000 -0.256 0.000 1.049 173 D CB -1.181 39.474 40.800 -0.241 0.000 1.105 173 D HN 0.755 nan 8.370 nan 0.000 0.457 174 L N -0.483 120.568 121.223 -0.287 0.000 2.304 174 L HA 0.536 4.876 4.340 0.000 0.000 0.268 174 L C 0.074 176.680 176.870 -0.441 0.000 1.010 174 L CA -1.078 53.599 54.840 -0.272 0.000 0.813 174 L CB 0.812 42.795 42.059 -0.125 0.000 1.315 174 L HN -0.211 nan 8.230 nan 0.000 0.445 175 Y N -0.631 119.467 120.300 -0.336 0.000 2.352 175 Y HA 0.477 5.027 4.550 0.000 0.000 0.326 175 Y C 0.187 175.753 175.900 -0.557 0.000 1.166 175 Y CA -0.359 57.406 58.100 -0.558 0.000 1.182 175 Y CB 1.855 39.729 38.460 -0.977 0.000 1.216 175 Y HN 0.356 nan 8.280 nan 0.000 0.474 176 T N 4.393 118.904 114.554 -0.072 0.000 2.921 176 T HA 0.579 4.929 4.350 0.000 0.000 0.297 176 T C -1.517 173.288 174.700 0.175 0.000 1.013 176 T CA -0.677 61.466 62.100 0.072 0.000 0.990 176 T CB 1.096 69.992 68.868 0.047 0.000 1.023 176 T HN 0.577 nan 8.240 nan 0.000 0.447 177 L N 2.579 123.955 121.223 0.254 0.000 2.409 177 L HA 0.908 5.248 4.340 0.000 0.000 0.262 177 L C -0.827 176.153 176.870 0.184 0.000 0.992 177 L CA -0.459 54.521 54.840 0.234 0.000 0.817 177 L CB 2.065 44.291 42.059 0.279 0.000 1.350 177 L HN 0.783 nan 8.230 nan 0.000 0.411 178 S N 1.704 117.528 115.700 0.206 0.000 2.570 178 S HA 0.805 5.275 4.470 0.000 0.000 0.286 178 S C -0.955 173.862 174.600 0.361 0.000 1.099 178 S CA -0.624 57.701 58.200 0.208 0.000 0.913 178 S CB 1.874 65.137 63.200 0.106 0.000 1.085 178 S HN 0.734 nan 8.310 nan 0.000 0.480 179 S N 0.949 116.861 115.700 0.352 0.000 2.548 179 S HA 0.744 5.214 4.470 0.000 0.000 0.276 179 S C -0.801 174.115 174.600 0.527 0.000 1.129 179 S CA -0.449 58.026 58.200 0.458 0.000 0.931 179 S CB 1.290 64.707 63.200 0.362 0.000 1.068 179 S HN 1.405 nan 8.310 nan 0.000 0.480 180 S N 2.755 118.731 115.700 0.460 0.000 2.537 180 S HA 0.861 5.332 4.470 0.000 0.000 0.301 180 S C -0.869 173.732 174.600 0.002 0.000 1.092 180 S CA -0.713 57.638 58.200 0.251 0.000 1.048 180 S CB 1.615 64.982 63.200 0.279 0.000 1.053 180 S HN 0.960 nan 8.310 nan 0.000 0.501 181 V N 1.929 121.647 119.914 -0.327 0.000 2.686 181 V HA 0.683 4.803 4.120 0.000 0.000 0.306 181 V C -1.051 174.795 176.094 -0.413 0.000 1.065 181 V CA -0.123 61.823 62.300 -0.589 0.000 0.894 181 V CB 2.277 33.227 31.823 -1.455 0.000 1.004 181 V HN 1.141 nan 8.190 nan 0.000 0.424 182 T N 6.235 120.615 114.554 -0.289 0.000 2.792 182 T HA 0.720 5.070 4.350 0.000 0.000 0.280 182 T C -0.479 174.120 174.700 -0.167 0.000 0.990 182 T CA -0.293 61.693 62.100 -0.190 0.000 0.960 182 T CB 1.348 70.153 68.868 -0.105 0.000 0.939 182 T HN 1.044 nan 8.240 nan 0.000 0.439 183 V N 0.448 120.283 119.914 -0.132 0.000 3.158 183 V HA 0.877 4.997 4.120 0.000 0.000 0.311 183 V C 0.296 176.376 176.094 -0.022 0.000 1.181 183 V CA -1.315 60.940 62.300 -0.076 0.000 1.054 183 V CB 1.352 33.136 31.823 -0.066 0.000 1.085 183 V HN 0.879 nan 8.190 nan 0.000 0.446 184 T N -0.994 113.561 114.554 0.003 0.000 2.898 184 T HA 0.249 4.599 4.350 0.000 0.000 0.301 184 T C 1.141 175.873 174.700 0.053 0.000 1.049 184 T CA 0.399 62.511 62.100 0.020 0.000 1.095 184 T CB 0.928 69.805 68.868 0.016 0.000 0.976 184 T HN 0.911 nan 8.240 nan 0.000 0.539 185 S N 1.390 117.122 115.700 0.054 0.000 2.419 185 S HA -0.129 4.341 4.470 0.000 0.000 0.235 185 S C 2.173 176.813 174.600 0.067 0.000 1.019 185 S CA 1.194 59.439 58.200 0.076 0.000 0.982 185 S CB -0.582 62.650 63.200 0.053 0.000 0.789 185 S HN 0.967 nan 8.310 nan 0.000 0.490 186 S N 0.572 116.298 115.700 0.045 0.000 2.603 186 S HA 0.051 4.521 4.470 0.000 0.000 0.220 186 S C 1.418 176.040 174.600 0.037 0.000 0.967 186 S CA 0.558 58.775 58.200 0.029 0.000 0.920 186 S CB -0.383 62.827 63.200 0.017 0.000 0.773 186 S HN 0.429 nan 8.310 nan 0.000 0.529 187 T N -0.009 114.587 114.554 0.070 0.000 2.983 187 T HA 0.166 4.516 4.350 0.000 0.000 0.250 187 T C -0.193 174.602 174.700 0.157 0.000 1.037 187 T CA 0.305 62.460 62.100 0.092 0.000 1.142 187 T CB -0.056 68.864 68.868 0.087 0.000 0.876 187 T HN 0.638 nan 8.240 nan 0.000 0.455 188 W N 3.176 124.464 121.300 -0.019 0.000 2.736 188 W HA 0.453 5.113 4.660 0.000 0.000 0.335 188 W C -2.297 174.218 176.519 -0.007 0.000 1.059 188 W CA -2.261 55.076 57.345 -0.013 0.000 1.226 188 W CB 1.643 31.090 29.460 -0.023 0.000 1.416 188 W HN -0.180 nan 8.180 nan 0.000 0.505 189 P HA 0.019 nan 4.420 nan 0.000 0.255 189 P C 0.846 177.854 177.300 -0.488 0.000 1.301 189 P CA 0.538 62.869 63.100 -1.281 0.000 0.817 189 P CB 0.574 31.378 31.700 -1.492 0.000 1.259 190 S N 0.020 115.579 115.700 -0.236 0.000 2.368 190 S HA -0.192 4.278 4.470 0.000 0.000 0.226 190 S C 1.146 175.705 174.600 -0.070 0.000 1.044 190 S CA 1.166 59.295 58.200 -0.118 0.000 1.062 190 S CB -0.434 62.734 63.200 -0.054 0.000 0.931 190 S HN 0.424 nan 8.310 nan 0.000 0.440 191 Q N 1.628 121.422 119.800 -0.010 0.000 2.293 191 Q HA 0.372 4.712 4.340 0.000 0.000 0.261 191 Q C -0.447 175.633 176.000 0.134 0.000 0.960 191 Q CA -0.609 55.226 55.803 0.054 0.000 0.882 191 Q CB 1.200 29.984 28.738 0.077 0.000 1.275 191 Q HN 0.415 nan 8.270 nan 0.000 0.445 192 S N 3.916 119.691 115.700 0.125 0.000 2.579 192 S HA 0.405 4.875 4.470 0.000 0.000 0.275 192 S C 0.041 174.807 174.600 0.276 0.000 1.345 192 S CA -0.352 57.976 58.200 0.214 0.000 1.031 192 S CB 0.529 63.815 63.200 0.143 0.000 0.892 192 S HN 0.603 nan 8.310 nan 0.000 0.529 193 I N 1.480 122.259 120.570 0.347 0.000 2.499 193 I HA 0.337 4.507 4.170 0.000 0.000 0.288 193 I C -0.621 175.671 176.117 0.292 0.000 1.048 193 I CA -0.415 61.047 61.300 0.271 0.000 1.062 193 I CB 2.498 40.581 38.000 0.138 0.000 1.238 193 I HN 0.660 nan 8.210 nan 0.000 0.426 194 T N 4.196 118.924 114.554 0.291 0.000 2.861 194 T HA 0.229 4.579 4.350 0.000 0.000 0.287 194 T C -0.838 173.951 174.700 0.148 0.000 1.003 194 T CA -0.360 61.868 62.100 0.213 0.000 0.977 194 T CB 1.785 70.724 68.868 0.118 0.000 0.996 194 T HN 0.624 nan 8.240 nan 0.000 0.448 195 c N 4.205 122.765 118.600 -0.067 0.000 2.347 195 c HA 0.562 5.132 4.570 0.000 0.000 0.353 195 c C -0.142 173.759 174.090 -0.315 0.000 1.273 195 c CA -0.678 55.340 56.329 -0.519 0.000 1.861 195 c CB -1.501 40.634 42.510 -0.626 0.000 2.420 195 c HN 0.930 nan 8.230 nan 0.000 0.542 196 N N 3.789 122.283 118.700 -0.343 0.000 2.417 196 N HA 0.619 5.359 4.740 0.000 0.000 0.274 196 N C -1.358 174.011 175.510 -0.236 0.000 0.987 196 N CA -0.519 52.404 53.050 -0.212 0.000 0.912 196 N CB 1.837 40.239 38.487 -0.140 0.000 1.177 196 N HN 0.459 nan 8.380 nan 0.000 0.490 197 V N 0.936 120.734 119.914 -0.192 0.000 2.540 197 V HA 0.839 4.959 4.120 0.000 0.000 0.302 197 V C -0.436 175.573 176.094 -0.142 0.000 1.035 197 V CA -0.860 61.325 62.300 -0.192 0.000 0.873 197 V CB 1.468 33.161 31.823 -0.216 0.000 0.992 197 V HN 0.780 nan 8.190 nan 0.000 0.428 198 A N 2.795 125.536 122.820 -0.132 0.000 2.343 198 A HA 0.726 5.046 4.320 0.000 0.000 0.316 198 A C -0.700 176.849 177.584 -0.058 0.000 1.104 198 A CA -0.476 51.509 52.037 -0.086 0.000 0.768 198 A CB 0.855 19.806 19.000 -0.082 0.000 1.213 198 A HN 1.006 nan 8.150 nan 0.000 0.456 199 H N 4.393 123.370 119.070 -0.156 0.000 2.716 199 H HA 0.269 4.825 4.556 0.000 0.000 0.260 199 H C -2.302 172.967 175.328 -0.097 0.000 1.280 199 H CA -1.882 54.071 56.048 -0.160 0.000 1.506 199 H CB 1.545 31.209 29.762 -0.164 0.000 1.514 199 H HN 0.384 nan 8.280 nan 0.000 0.502 200 P HA -0.205 nan 4.420 nan 0.000 0.216 200 P C 1.460 178.585 177.300 -0.291 0.000 1.157 200 P CA 2.132 65.101 63.100 -0.217 0.000 0.880 200 P CB 0.207 31.809 31.700 -0.164 0.000 0.791 201 A N -0.216 122.318 122.820 -0.477 0.000 1.948 201 A HA -0.195 4.125 4.320 0.000 0.000 0.220 201 A C 2.100 179.518 177.584 -0.276 0.000 1.177 201 A CA 2.414 54.224 52.037 -0.379 0.000 0.636 201 A CB -1.417 17.337 19.000 -0.411 0.000 0.815 201 A HN 0.377 nan 8.150 nan 0.000 0.449 202 S N -2.015 113.480 115.700 -0.341 0.000 2.568 202 S HA 0.313 4.783 4.470 0.000 0.000 0.232 202 S C 0.462 175.040 174.600 -0.038 0.000 0.975 202 S CA 0.672 58.834 58.200 -0.063 0.000 0.949 202 S CB -0.351 62.941 63.200 0.153 0.000 0.829 202 S HN 0.829 nan 8.310 nan 0.000 0.479 203 S N 1.353 117.000 115.700 -0.087 0.000 3.614 203 S HA -0.140 4.330 4.470 0.000 0.000 0.360 203 S C 0.352 174.937 174.600 -0.025 0.000 1.023 203 S CA 0.997 59.165 58.200 -0.053 0.000 1.114 203 S CB -2.667 60.512 63.200 -0.034 0.000 0.907 203 S HN 1.164 nan 8.310 nan 0.000 0.470 204 T N -1.696 112.851 114.554 -0.012 0.000 2.885 204 T HA 0.763 5.113 4.350 0.000 0.000 0.285 204 T C -0.851 173.843 174.700 -0.011 0.000 1.019 204 T CA -0.882 61.223 62.100 0.008 0.000 1.010 204 T CB 2.541 71.439 68.868 0.051 0.000 1.022 204 T HN 0.361 nan 8.240 nan 0.000 0.466 205 K N 1.723 122.108 120.400 -0.025 0.000 2.589 205 K HA 0.569 4.889 4.320 0.000 0.000 0.253 205 K C -1.500 175.073 176.600 -0.045 0.000 0.974 205 K CA -0.803 55.458 56.287 -0.043 0.000 0.835 205 K CB 1.848 34.322 32.500 -0.042 0.000 1.272 205 K HN 0.818 nan 8.250 nan 0.000 0.444 206 V N -0.594 119.282 119.914 -0.063 0.000 2.925 206 V HA 0.669 4.789 4.120 0.000 0.000 0.311 206 V C -1.284 174.767 176.094 -0.072 0.000 1.104 206 V CA -0.851 61.413 62.300 -0.059 0.000 0.954 206 V CB 2.068 33.853 31.823 -0.063 0.000 1.022 206 V HN 0.653 nan 8.190 nan 0.000 0.427 207 D N 1.933 122.304 120.400 -0.048 0.000 2.375 207 D HA 0.683 5.324 4.640 0.000 0.000 0.247 207 D C -0.804 175.482 176.300 -0.023 0.000 1.061 207 D CA -0.256 53.718 54.000 -0.044 0.000 0.834 207 D CB 2.216 43.005 40.800 -0.019 0.000 1.247 207 D HN 0.693 nan 8.370 nan 0.000 0.489 208 K N 1.437 121.822 120.400 -0.025 0.000 2.535 208 K HA 0.229 4.549 4.320 0.000 0.000 0.253 208 K C -0.685 175.955 176.600 0.067 0.000 0.953 208 K CA -0.686 55.611 56.287 0.016 0.000 0.863 208 K CB 1.134 33.634 32.500 0.000 0.000 1.111 208 K HN 0.150 nan 8.250 nan 0.000 0.431 209 K N 5.201 125.659 120.400 0.096 0.000 2.350 209 K HA 0.192 4.513 4.320 0.000 0.000 0.279 209 K C -0.084 176.626 176.600 0.184 0.000 1.027 209 K CA -0.449 55.926 56.287 0.147 0.000 0.969 209 K CB 0.490 33.069 32.500 0.131 0.000 0.954 209 K HN 0.469 nan 8.250 nan 0.000 0.474 210 I N 0.000 120.717 120.570 0.245 0.000 2.984 210 I HA 0.000 4.170 4.170 0.000 0.000 0.288 210 I CA 0.000 61.445 61.300 0.242 0.000 1.566 210 I CB 0.000 38.055 38.000 0.092 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494