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 1bog_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYTSLGERVT ITcKASQDIN SFLTWFLQKP GKSPKTLIYR DATA SEQUENCE ANRLMIGVPS RFSGSGSGQT YSLTISSLEY EDMGIYYcLQ YDDFPLTFGA DATA SEQUENCE GTKLDLKRAD AAPTVSIFPP SSEQLTSGTA SVVcFLNNFY PKEINVKWKI DATA SEQUENCE DGSERQNGVL DSWTEQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.821 40.800 0.035 0.000 0.688 2 I N 1.509 122.088 120.570 0.014 0.000 2.556 2 I HA 0.104 4.274 4.170 -0.000 0.000 0.284 2 I C 0.811 176.934 176.117 0.009 0.000 1.114 2 I CA 0.134 61.437 61.300 0.005 0.000 1.418 2 I CB 0.568 38.561 38.000 -0.012 0.000 1.394 2 I HN 0.077 nan 8.210 nan 0.000 0.552 3 K N 7.317 127.726 120.400 0.015 0.000 2.183 3 K HA 0.440 4.760 4.320 -0.000 0.000 0.274 3 K C -1.056 175.556 176.600 0.019 0.000 1.009 3 K CA -0.737 55.564 56.287 0.023 0.000 0.888 3 K CB 0.825 33.342 32.500 0.028 0.000 1.078 3 K HN 0.450 nan 8.250 nan 0.000 0.459 4 M N 3.544 123.158 119.600 0.023 0.000 2.066 4 M HA 0.177 4.657 4.480 -0.000 0.000 0.340 4 M C -0.722 175.601 176.300 0.038 0.000 1.053 4 M CA -0.404 54.906 55.300 0.016 0.000 0.983 4 M CB 0.980 33.573 32.600 -0.011 0.000 1.520 4 M HN 0.421 nan 8.290 nan 0.000 0.428 5 T N 3.186 117.765 114.554 0.041 0.000 2.832 5 T HA 0.316 4.666 4.350 -0.000 0.000 0.313 5 T C 0.101 174.837 174.700 0.060 0.000 1.035 5 T CA -0.368 61.761 62.100 0.049 0.000 0.950 5 T CB 0.600 69.494 68.868 0.044 0.000 0.984 5 T HN 0.546 nan 8.240 nan 0.000 0.486 6 Q N 3.038 122.876 119.800 0.062 0.000 2.278 6 Q HA 0.534 4.874 4.340 -0.000 0.000 0.257 6 Q C -0.378 175.663 176.000 0.068 0.000 0.928 6 Q CA -0.482 55.370 55.803 0.082 0.000 0.932 6 Q CB 0.631 29.414 28.738 0.075 0.000 1.221 6 Q HN 0.744 nan 8.270 nan 0.000 0.434 7 S N 3.851 119.598 115.700 0.078 0.000 2.588 7 S HA 0.748 5.218 4.470 -0.000 0.000 0.275 7 S C -2.835 171.787 174.600 0.036 0.000 1.130 7 S CA -1.302 56.925 58.200 0.044 0.000 0.855 7 S CB 2.044 65.267 63.200 0.038 0.000 1.116 7 S HN 0.539 nan 8.310 nan 0.000 0.472 8 P HA 0.295 nan 4.420 nan 0.000 0.279 8 P C 0.546 177.832 177.300 -0.022 0.000 1.282 8 P CA -0.448 62.648 63.100 -0.006 0.000 0.788 8 P CB 0.729 32.415 31.700 -0.022 0.000 1.139 9 S N -2.122 113.560 115.700 -0.030 0.000 2.503 9 S HA 0.144 4.614 4.470 -0.000 0.000 0.215 9 S C 0.701 175.248 174.600 -0.088 0.000 1.003 9 S CA 0.147 58.319 58.200 -0.046 0.000 0.910 9 S CB -0.499 62.686 63.200 -0.025 0.000 0.790 9 S HN 0.694 nan 8.310 nan 0.000 0.514 10 S N 1.126 116.751 115.700 -0.125 0.000 2.543 10 S HA 0.715 5.185 4.470 -0.000 0.000 0.271 10 S C -0.899 173.426 174.600 -0.458 0.000 1.148 10 S CA -0.970 57.080 58.200 -0.250 0.000 0.914 10 S CB 1.559 64.632 63.200 -0.212 0.000 1.096 10 S HN 0.636 nan 8.310 nan 0.000 0.471 11 M N 2.118 121.392 119.600 -0.543 0.000 2.386 11 M HA 0.671 5.151 4.480 -0.000 0.000 0.293 11 M C -2.328 173.633 176.300 -0.564 0.000 1.120 11 M CA -0.679 54.289 55.300 -0.554 0.000 0.909 11 M CB 1.570 34.037 32.600 -0.221 0.000 1.661 11 M HN 0.587 nan 8.290 nan 0.000 0.452 12 Y N 1.823 122.166 120.300 0.071 0.000 2.434 12 Y HA 0.635 5.185 4.550 -0.000 0.000 0.341 12 Y C 0.397 176.343 175.900 0.076 0.000 0.965 12 Y CA -0.610 57.558 58.100 0.114 0.000 1.205 12 Y CB 0.625 39.177 38.460 0.154 0.000 1.121 12 Y HN 0.786 nan 8.280 nan 0.000 0.507 13 T N -1.086 113.548 114.554 0.133 0.000 2.916 13 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 13 T C -0.309 174.432 174.700 0.067 0.000 1.064 13 T CA -0.943 61.200 62.100 0.072 0.000 1.011 13 T CB 1.766 70.645 68.868 0.018 0.000 1.152 13 T HN 0.361 nan 8.240 nan 0.000 0.510 14 S N 0.890 116.614 115.700 0.041 0.000 2.549 14 S HA 0.565 5.035 4.470 -0.000 0.000 0.297 14 S C 0.142 174.756 174.600 0.023 0.000 1.115 14 S CA -0.863 57.356 58.200 0.031 0.000 1.059 14 S CB 0.536 63.748 63.200 0.020 0.000 1.046 14 S HN 0.650 nan 8.310 nan 0.000 0.506 15 L N 2.083 123.326 121.223 0.033 0.000 2.525 15 L HA 0.274 4.614 4.340 -0.000 0.000 0.278 15 L C 1.540 178.415 176.870 0.009 0.000 1.218 15 L CA 0.687 55.547 54.840 0.033 0.000 0.878 15 L CB -0.164 41.925 42.059 0.050 0.000 1.127 15 L HN 1.082 nan 8.230 nan 0.000 0.492 16 G N 1.539 110.336 108.800 -0.005 0.000 2.175 16 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 16 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 16 G C 0.167 175.047 174.900 -0.032 0.000 0.982 16 G CA 0.277 45.365 45.100 -0.020 0.000 0.641 16 G HN 0.701 nan 8.290 nan 0.000 0.527 17 E N 0.442 120.622 120.200 -0.032 0.000 2.283 17 E HA 0.527 4.877 4.350 -0.000 0.000 0.267 17 E C 0.412 176.972 176.600 -0.066 0.000 1.045 17 E CA -0.997 55.380 56.400 -0.039 0.000 0.884 17 E CB 0.596 30.282 29.700 -0.023 0.000 1.106 17 E HN 0.345 nan 8.360 nan 0.000 0.408 18 R N 3.083 123.541 120.500 -0.069 0.000 2.221 18 R HA 0.288 4.628 4.340 -0.000 0.000 0.327 18 R C -1.427 174.813 176.300 -0.100 0.000 1.033 18 R CA -0.451 55.593 56.100 -0.094 0.000 0.887 18 R CB 0.857 31.107 30.300 -0.083 0.000 1.057 18 R HN 0.329 nan 8.270 nan 0.000 0.455 19 V N 3.879 123.711 119.914 -0.136 0.000 2.483 19 V HA 0.374 4.494 4.120 -0.000 0.000 0.295 19 V C -0.186 175.800 176.094 -0.181 0.000 1.035 19 V CA -0.575 61.633 62.300 -0.153 0.000 0.896 19 V CB 2.005 33.713 31.823 -0.192 0.000 0.986 19 V HN 0.841 nan 8.190 nan 0.000 0.447 20 T N 5.904 120.364 114.554 -0.158 0.000 2.812 20 T HA 0.685 5.035 4.350 -0.000 0.000 0.282 20 T C -0.469 174.133 174.700 -0.165 0.000 0.990 20 T CA -0.162 61.836 62.100 -0.169 0.000 0.960 20 T CB 1.125 69.925 68.868 -0.113 0.000 0.948 20 T HN 0.373 nan 8.240 nan 0.000 0.438 21 I N 2.377 122.810 120.570 -0.228 0.000 2.493 21 I HA 0.527 4.697 4.170 -0.000 0.000 0.298 21 I C 0.218 176.327 176.117 -0.013 0.000 0.998 21 I CA -0.559 60.652 61.300 -0.148 0.000 1.137 21 I CB 2.222 40.080 38.000 -0.236 0.000 1.310 21 I HN 0.535 nan 8.210 nan 0.000 0.445 22 T N 3.181 117.839 114.554 0.174 0.000 2.916 22 T HA 0.512 4.862 4.350 -0.000 0.000 0.292 22 T C -1.190 173.730 174.700 0.367 0.000 1.055 22 T CA -0.471 61.808 62.100 0.299 0.000 1.009 22 T CB 1.658 70.613 68.868 0.145 0.000 1.118 22 T HN 0.514 nan 8.240 nan 0.000 0.497 23 c N 2.248 121.051 118.600 0.339 0.000 2.505 23 c HA 0.567 5.137 4.570 -0.000 0.000 0.342 23 c C -0.209 173.990 174.090 0.182 0.000 1.121 23 c CA -1.108 55.327 56.329 0.176 0.000 1.306 23 c CB 0.675 43.173 42.510 -0.020 0.000 1.897 23 c HN 0.819 nan 8.230 nan 0.000 0.446 24 K N 1.978 122.449 120.400 0.118 0.000 2.130 24 K HA 0.778 5.098 4.320 -0.000 0.000 0.268 24 K C -0.013 176.638 176.600 0.085 0.000 0.983 24 K CA 0.159 56.506 56.287 0.101 0.000 0.893 24 K CB 1.247 33.784 32.500 0.061 0.000 1.066 24 K HN 0.799 nan 8.250 nan 0.000 0.450 25 A N 0.889 123.766 122.820 0.096 0.000 2.320 25 A HA 0.338 4.658 4.320 -0.000 0.000 0.334 25 A C 0.732 178.341 177.584 0.042 0.000 1.147 25 A CA -0.467 51.606 52.037 0.060 0.000 0.820 25 A CB 0.876 19.914 19.000 0.064 0.000 1.218 25 A HN 0.796 nan 8.150 nan 0.000 0.482 26 S N 0.185 115.901 115.700 0.026 0.000 2.453 26 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 26 S C 0.676 175.287 174.600 0.019 0.000 1.005 26 S CA 0.988 59.201 58.200 0.021 0.000 0.949 26 S CB -0.390 62.821 63.200 0.018 0.000 0.774 26 S HN 0.933 nan 8.310 nan 0.000 0.510 27 Q N -0.159 119.652 119.800 0.019 0.000 2.553 27 Q HA 0.368 4.708 4.340 -0.000 0.000 0.293 27 Q C -1.859 174.157 176.000 0.027 0.000 1.038 27 Q CA -0.953 54.860 55.803 0.017 0.000 0.777 27 Q CB 0.577 29.321 28.738 0.010 0.000 1.487 27 Q HN -0.003 nan 8.270 nan 0.000 0.426 28 D N 1.715 122.129 120.400 0.024 0.000 2.479 28 D HA 0.049 4.689 4.640 -0.000 0.000 0.257 28 D C 0.635 176.955 176.300 0.032 0.000 1.230 28 D CA 0.383 54.403 54.000 0.033 0.000 0.912 28 D CB 0.418 41.225 40.800 0.013 0.000 1.130 28 D HN 0.544 nan 8.370 nan 0.000 0.515 29 I N 0.266 120.869 120.570 0.055 0.000 3.891 29 I HA 0.113 4.283 4.170 -0.000 0.000 0.331 29 I C 0.231 176.323 176.117 -0.041 0.000 1.406 29 I CA -0.562 60.734 61.300 -0.007 0.000 1.139 29 I CB -0.190 37.757 38.000 -0.089 0.000 1.056 29 I HN 0.194 nan 8.210 nan 0.000 0.399 30 N N 1.884 120.559 118.700 -0.042 0.000 2.716 30 N HA -0.243 4.497 4.740 -0.000 0.000 0.250 30 N C 0.290 175.535 175.510 -0.442 0.000 1.033 30 N CA 1.025 53.966 53.050 -0.181 0.000 0.727 30 N CB -1.207 37.170 38.487 -0.184 0.000 0.950 30 N HN 0.699 nan 8.380 nan 0.000 0.541 31 S N -2.604 112.975 115.700 -0.201 0.000 3.445 31 S HA -0.251 4.219 4.470 -0.000 0.000 0.319 31 S C 0.090 174.389 174.600 -0.502 0.000 1.209 31 S CA 0.931 58.990 58.200 -0.234 0.000 0.934 31 S CB -1.540 61.565 63.200 -0.159 0.000 0.999 31 S HN 0.453 nan 8.310 nan 0.000 0.582 32 F N 1.546 121.228 119.950 -0.446 0.000 2.573 32 F HA 0.615 5.142 4.527 -0.000 0.000 0.349 32 F C 0.269 175.400 175.800 -1.115 0.000 1.213 32 F CA -0.606 56.841 58.000 -0.921 0.000 1.300 32 F CB 0.255 38.634 39.000 -1.036 0.000 1.661 32 F HN 0.257 nan 8.300 nan 0.000 0.616 33 L N 1.684 122.607 121.223 -0.499 0.000 2.408 33 L HA 0.658 4.998 4.340 -0.000 0.000 0.268 33 L C 0.021 176.914 176.870 0.038 0.000 0.986 33 L CA -0.340 54.294 54.840 -0.344 0.000 0.820 33 L CB 2.053 43.681 42.059 -0.717 0.000 1.303 33 L HN 0.376 nan 8.230 nan 0.000 0.411 34 T N -0.037 114.591 114.554 0.123 0.000 2.950 34 T HA 0.614 4.964 4.350 -0.000 0.000 0.288 34 T C -1.288 173.445 174.700 0.055 0.000 1.035 34 T CA -0.412 61.827 62.100 0.232 0.000 1.028 34 T CB 1.170 70.228 68.868 0.316 0.000 1.109 34 T HN 0.520 nan 8.240 nan 0.000 0.514 35 W N 2.365 123.820 121.300 0.258 0.000 2.781 35 W HA 0.633 5.293 4.660 -0.000 0.000 0.333 35 W C -0.978 175.701 176.519 0.268 0.000 1.047 35 W CA -0.982 56.483 57.345 0.200 0.000 1.236 35 W CB 1.683 31.231 29.460 0.148 0.000 1.394 35 W HN 0.821 nan 8.180 nan 0.000 0.466 36 F N 1.919 122.100 119.950 0.384 0.000 2.675 36 F HA 0.918 5.445 4.527 -0.000 0.000 0.324 36 F C -1.676 174.202 175.800 0.130 0.000 1.106 36 F CA -1.925 56.196 58.000 0.203 0.000 0.970 36 F CB 1.191 40.281 39.000 0.151 0.000 1.385 36 F HN 0.155 nan 8.300 nan 0.000 0.489 37 L N 1.291 122.632 121.223 0.196 0.000 2.445 37 L HA 0.595 4.935 4.340 -0.000 0.000 0.262 37 L C -1.664 175.226 176.870 0.034 0.000 0.974 37 L CA -0.297 54.422 54.840 -0.201 0.000 0.822 37 L CB 2.430 44.121 42.059 -0.613 0.000 1.339 37 L HN 0.928 nan 8.230 nan 0.000 0.409 38 Q N 3.135 122.944 119.800 0.016 0.000 2.321 38 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 38 Q C -1.393 174.611 176.000 0.008 0.000 1.032 38 Q CA -0.811 55.046 55.803 0.090 0.000 0.784 38 Q CB 1.835 30.711 28.738 0.231 0.000 1.264 38 Q HN 0.740 nan 8.270 nan 0.000 0.448 39 K N 3.635 124.032 120.400 -0.006 0.000 2.110 39 K HA 0.439 4.759 4.320 -0.000 0.000 0.263 39 K C -2.511 174.097 176.600 0.014 0.000 0.975 39 K CA -1.976 54.303 56.287 -0.014 0.000 0.895 39 K CB 1.118 33.604 32.500 -0.024 0.000 1.060 39 K HN 0.388 nan 8.250 nan 0.000 0.448 40 P HA -0.047 nan 4.420 nan 0.000 0.256 40 P C 0.380 177.697 177.300 0.028 0.000 1.173 40 P CA 1.046 64.166 63.100 0.033 0.000 0.768 40 P CB 0.310 32.035 31.700 0.041 0.000 0.758 41 G N 2.291 111.107 108.800 0.028 0.000 2.176 41 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 41 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 41 G C 0.128 175.035 174.900 0.012 0.000 0.979 41 G CA -0.069 45.043 45.100 0.020 0.000 0.641 41 G HN 0.533 nan 8.290 nan 0.000 0.530 42 K N 0.671 121.078 120.400 0.011 0.000 2.238 42 K HA 0.639 4.959 4.320 -0.000 0.000 0.239 42 K C 0.671 177.271 176.600 -0.001 0.000 0.987 42 K CA -0.073 56.215 56.287 0.003 0.000 0.857 42 K CB 1.518 34.020 32.500 0.004 0.000 1.154 42 K HN 0.311 nan 8.250 nan 0.000 0.439 43 S N 1.117 116.808 115.700 -0.015 0.000 2.614 43 S HA 0.314 4.784 4.470 -0.000 0.000 0.265 43 S C -2.369 172.218 174.600 -0.022 0.000 1.303 43 S CA -1.285 56.895 58.200 -0.034 0.000 1.000 43 S CB 0.036 63.205 63.200 -0.053 0.000 0.935 43 S HN 0.340 nan 8.310 nan 0.000 0.551 44 P HA 0.204 nan 4.420 nan 0.000 0.268 44 P C -0.843 176.436 177.300 -0.035 0.000 1.205 44 P CA -0.280 62.809 63.100 -0.019 0.000 0.771 44 P CB 0.329 31.857 31.700 -0.287 0.000 0.858 45 K N 2.516 122.950 120.400 0.056 0.000 2.483 45 K HA 0.270 4.590 4.320 -0.000 0.000 0.256 45 K C -0.831 175.829 176.600 0.101 0.000 0.961 45 K CA -0.299 56.008 56.287 0.033 0.000 0.873 45 K CB 0.731 33.237 32.500 0.010 0.000 1.107 45 K HN 0.332 nan 8.250 nan 0.000 0.432 46 T N 5.118 119.722 114.554 0.084 0.000 2.930 46 T HA 0.141 4.491 4.350 -0.000 0.000 0.306 46 T C 1.491 176.273 174.700 0.137 0.000 1.045 46 T CA -0.136 62.069 62.100 0.175 0.000 1.134 46 T CB 0.803 69.751 68.868 0.133 0.000 0.961 46 T HN 0.545 nan 8.240 nan 0.000 0.545 47 L N 1.908 123.229 121.223 0.163 0.000 2.435 47 L HA 0.468 4.808 4.340 -0.000 0.000 0.195 47 L C 0.458 177.420 176.870 0.153 0.000 1.072 47 L CA 0.450 55.319 54.840 0.048 0.000 0.833 47 L CB 0.169 42.155 42.059 -0.122 0.000 1.081 47 L HN 0.494 nan 8.230 nan 0.000 0.485 48 I N -0.869 119.858 120.570 0.262 0.000 2.730 48 I HA 0.293 4.463 4.170 -0.000 0.000 0.298 48 I C -1.306 175.018 176.117 0.346 0.000 1.089 48 I CA -0.875 60.581 61.300 0.261 0.000 1.041 48 I CB 2.497 40.672 38.000 0.291 0.000 1.235 48 I HN -0.035 nan 8.210 nan 0.000 0.423 49 Y N 2.450 122.882 120.300 0.219 0.000 2.609 49 Y HA 0.671 5.221 4.550 -0.000 0.000 0.342 49 Y C 0.319 176.361 175.900 0.237 0.000 1.058 49 Y CA -2.082 56.155 58.100 0.227 0.000 1.055 49 Y CB 0.836 39.392 38.460 0.160 0.000 1.292 49 Y HN 0.615 nan 8.280 nan 0.000 0.476 50 R N 1.861 122.653 120.500 0.487 0.000 3.301 50 R HA -0.228 4.112 4.340 -0.000 0.000 0.249 50 R C 0.790 177.131 176.300 0.068 0.000 0.964 50 R CA 1.465 57.729 56.100 0.275 0.000 0.653 50 R CB -1.540 28.947 30.300 0.311 0.000 1.043 50 R HN 2.160 nan 8.270 nan 0.000 0.454 51 A N -0.781 122.088 122.820 0.082 0.000 2.617 51 A HA -0.446 3.873 4.320 -0.000 0.000 0.236 51 A C 1.068 178.764 177.584 0.187 0.000 0.514 51 A CA 2.183 54.306 52.037 0.143 0.000 1.126 51 A CB -1.845 17.263 19.000 0.179 0.000 1.393 51 A HN 1.288 nan 8.150 nan 0.000 0.693 52 N N -2.176 116.560 118.700 0.060 0.000 2.142 52 N HA 0.278 5.018 4.740 -0.000 0.000 0.233 52 N C -0.300 175.163 175.510 -0.077 0.000 1.335 52 N CA -0.163 52.905 53.050 0.030 0.000 0.837 52 N CB 0.302 38.810 38.487 0.035 0.000 1.238 52 N HN 0.375 nan 8.380 nan 0.000 0.501 53 R N 1.117 121.462 120.500 -0.258 0.000 2.234 53 R HA 0.325 4.665 4.340 -0.000 0.000 0.324 53 R C 0.287 176.416 176.300 -0.285 0.000 1.054 53 R CA -0.737 55.116 56.100 -0.411 0.000 0.912 53 R CB 0.293 29.975 30.300 -1.029 0.000 1.030 53 R HN 0.242 nan 8.270 nan 0.000 0.455 54 L N 2.541 123.718 121.223 -0.077 0.000 2.473 54 L HA 0.147 4.487 4.340 -0.000 0.000 0.268 54 L C 0.635 177.573 176.870 0.113 0.000 1.215 54 L CA -0.129 54.737 54.840 0.044 0.000 0.823 54 L CB 0.360 42.467 42.059 0.080 0.000 1.099 54 L HN 0.438 nan 8.230 nan 0.000 0.483 55 M N 2.548 122.254 119.600 0.177 0.000 2.423 55 M HA 0.335 4.815 4.480 -0.000 0.000 0.335 55 M C -0.166 176.228 176.300 0.156 0.000 1.177 55 M CA -0.252 55.193 55.300 0.241 0.000 1.038 55 M CB 1.249 33.974 32.600 0.209 0.000 1.641 55 M HN 0.403 nan 8.290 nan 0.000 0.455 56 I N 5.005 125.659 120.570 0.140 0.000 2.769 56 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 56 I C 0.688 176.852 176.117 0.078 0.000 1.173 56 I CA 1.680 63.037 61.300 0.096 0.000 1.389 56 I CB -0.520 37.525 38.000 0.075 0.000 1.404 56 I HN 1.007 nan 8.210 nan 0.000 0.544 57 G N 4.755 113.602 108.800 0.078 0.000 2.192 57 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.193 57 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.193 57 G C -0.177 174.776 174.900 0.088 0.000 0.999 57 G CA -0.058 45.085 45.100 0.071 0.000 0.659 57 G HN 0.635 nan 8.290 nan 0.000 0.503 58 V N 2.795 122.773 119.914 0.107 0.000 2.394 58 V HA 0.517 4.637 4.120 -0.000 0.000 0.282 58 V C -1.414 174.800 176.094 0.199 0.000 1.031 58 V CA -1.697 60.691 62.300 0.147 0.000 0.881 58 V CB 1.391 33.285 31.823 0.118 0.000 0.982 58 V HN 0.146 nan 8.190 nan 0.000 0.451 59 P HA -0.021 nan 4.420 nan 0.000 0.268 59 P C 0.829 178.241 177.300 0.186 0.000 1.189 59 P CA 0.277 63.492 63.100 0.192 0.000 0.771 59 P CB 0.396 32.211 31.700 0.192 0.000 0.822 60 S N 1.262 117.012 115.700 0.085 0.000 2.562 60 S HA -0.019 4.451 4.470 -0.000 0.000 0.221 60 S C 1.695 176.291 174.600 -0.006 0.000 0.975 60 S CA -0.057 58.176 58.200 0.055 0.000 0.918 60 S CB -0.416 62.802 63.200 0.030 0.000 0.772 60 S HN 0.356 nan 8.310 nan 0.000 0.531 61 R N 0.119 120.570 120.500 -0.083 0.000 2.139 61 R HA 0.012 4.352 4.340 -0.000 0.000 0.243 61 R C -0.546 175.525 176.300 -0.381 0.000 1.145 61 R CA 0.894 56.837 56.100 -0.262 0.000 0.976 61 R CB -0.181 29.880 30.300 -0.399 0.000 0.866 61 R HN 0.446 nan 8.270 nan 0.000 0.449 62 F N -0.081 119.857 119.950 -0.020 0.000 2.410 62 F HA 0.184 4.711 4.527 -0.000 0.000 0.348 62 F C 0.503 176.274 175.800 -0.049 0.000 1.106 62 F CA -0.197 57.778 58.000 -0.041 0.000 1.163 62 F CB 1.628 40.631 39.000 0.004 0.000 1.129 62 F HN -0.162 nan 8.300 nan 0.000 0.516 63 S N 2.005 117.750 115.700 0.075 0.000 2.546 63 S HA 0.835 5.305 4.470 -0.000 0.000 0.272 63 S C -0.809 173.770 174.600 -0.034 0.000 1.140 63 S CA -0.576 57.636 58.200 0.020 0.000 0.920 63 S CB 1.549 64.740 63.200 -0.015 0.000 1.083 63 S HN 0.984 nan 8.310 nan 0.000 0.476 64 G N 1.381 110.184 108.800 0.006 0.000 2.452 64 G HA2 0.713 4.673 3.960 -0.000 0.000 0.324 64 G HA3 0.713 4.673 3.960 -0.000 0.000 0.324 64 G C -0.493 174.462 174.900 0.092 0.000 1.214 64 G CA -0.345 44.775 45.100 0.033 0.000 0.947 64 G HN 1.522 nan 8.290 nan 0.000 0.478 65 S N -0.192 115.586 115.700 0.130 0.000 2.720 65 S HA 0.971 5.441 4.470 -0.000 0.000 0.287 65 S C -0.023 174.666 174.600 0.148 0.000 1.168 65 S CA -0.034 58.228 58.200 0.104 0.000 0.832 65 S CB 1.768 64.984 63.200 0.027 0.000 1.166 65 S HN 2.587 nan 8.310 nan 0.000 0.493 66 G N -0.040 108.767 108.800 0.012 0.000 2.459 66 G HA2 0.447 4.407 3.960 -0.000 0.000 0.685 66 G HA3 0.447 4.407 3.960 -0.000 0.000 0.685 66 G C -0.616 174.099 174.900 -0.308 0.000 1.303 66 G CA -0.175 44.786 45.100 -0.233 0.000 0.907 66 G HN 2.202 nan 8.290 nan 0.000 0.632 67 S N -0.781 114.593 115.700 -0.542 0.000 2.625 67 S HA 0.986 5.456 4.470 -0.000 0.000 0.271 67 S C 1.178 175.546 174.600 -0.386 0.000 1.161 67 S CA 0.609 58.623 58.200 -0.310 0.000 0.820 67 S CB 1.420 64.537 63.200 -0.138 0.000 1.137 67 S HN 2.982 nan 8.310 nan 0.000 0.470 68 G N 1.573 110.313 108.800 -0.101 0.000 2.815 68 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.326 68 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.326 68 G C 0.593 175.503 174.900 0.016 0.000 1.191 68 G CA 1.117 46.189 45.100 -0.046 0.000 0.965 68 G HN 0.864 nan 8.290 nan 0.000 0.564 69 Q N -0.518 119.231 119.800 -0.084 0.000 2.431 69 Q HA 0.230 4.570 4.340 -0.000 0.000 0.244 69 Q C 0.294 176.282 176.000 -0.021 0.000 0.880 69 Q CA 0.884 56.705 55.803 0.030 0.000 0.954 69 Q CB 0.949 29.695 28.738 0.013 0.000 1.105 69 Q HN 0.514 nan 8.270 nan 0.000 0.558 70 T N 1.175 115.583 114.554 -0.244 0.000 2.743 70 T HA 0.427 4.777 4.350 -0.000 0.000 0.292 70 T C -1.034 173.435 174.700 -0.385 0.000 0.972 70 T CA -0.261 61.733 62.100 -0.176 0.000 0.967 70 T CB 0.258 69.062 68.868 -0.107 0.000 0.926 70 T HN -0.019 nan 8.240 nan 0.000 0.459 71 Y N 1.006 121.372 120.300 0.109 0.000 2.446 71 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 71 Y C 0.673 176.773 175.900 0.333 0.000 1.055 71 Y CA -0.856 57.367 58.100 0.205 0.000 1.101 71 Y CB 2.010 40.595 38.460 0.209 0.000 1.221 71 Y HN 0.590 nan 8.280 nan 0.000 0.460 72 S N 2.312 118.257 115.700 0.408 0.000 2.599 72 S HA 0.702 5.172 4.470 -0.000 0.000 0.287 72 S C -1.917 172.623 174.600 -0.100 0.000 1.105 72 S CA -0.772 57.534 58.200 0.177 0.000 0.899 72 S CB 2.256 65.470 63.200 0.023 0.000 1.100 72 S HN 0.489 nan 8.310 nan 0.000 0.482 73 L N 1.668 122.562 121.223 -0.548 0.000 2.404 73 L HA 0.687 5.027 4.340 -0.000 0.000 0.272 73 L C -0.960 175.633 176.870 -0.461 0.000 0.980 73 L CA 0.254 54.590 54.840 -0.839 0.000 0.836 73 L CB 1.577 42.623 42.059 -1.689 0.000 1.238 73 L HN 0.697 nan 8.230 nan 0.000 0.408 74 T N 6.217 120.602 114.554 -0.281 0.000 2.855 74 T HA 0.657 5.007 4.350 -0.000 0.000 0.281 74 T C -0.265 174.313 174.700 -0.203 0.000 1.007 74 T CA -0.176 61.796 62.100 -0.212 0.000 1.009 74 T CB 1.207 69.986 68.868 -0.149 0.000 0.983 74 T HN 0.457 nan 8.240 nan 0.000 0.455 75 I N 2.701 123.125 120.570 -0.243 0.000 2.411 75 I HA 0.192 4.362 4.170 -0.000 0.000 0.284 75 I C 1.407 177.363 176.117 -0.268 0.000 1.012 75 I CA -0.619 60.474 61.300 -0.345 0.000 1.119 75 I CB 1.824 39.602 38.000 -0.370 0.000 1.261 75 I HN 0.749 nan 8.210 nan 0.000 0.448 76 S N 3.096 118.638 115.700 -0.263 0.000 2.383 76 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 76 S C 0.891 175.402 174.600 -0.149 0.000 1.026 76 S CA 0.483 58.579 58.200 -0.172 0.000 0.981 76 S CB 0.044 63.157 63.200 -0.145 0.000 0.818 76 S HN 0.633 nan 8.310 nan 0.000 0.472 77 S N 0.943 116.539 115.700 -0.174 0.000 2.706 77 S HA 0.424 4.894 4.470 -0.000 0.000 0.270 77 S C -0.914 173.610 174.600 -0.126 0.000 1.163 77 S CA -0.882 57.246 58.200 -0.120 0.000 1.042 77 S CB 0.949 64.097 63.200 -0.087 0.000 1.079 77 S HN 0.362 nan 8.310 nan 0.000 0.474 78 L N 4.239 125.404 121.223 -0.097 0.000 2.410 78 L HA 0.507 4.847 4.340 -0.000 0.000 0.273 78 L C 0.247 177.102 176.870 -0.026 0.000 1.144 78 L CA 0.752 55.545 54.840 -0.078 0.000 0.863 78 L CB 0.617 42.645 42.059 -0.052 0.000 1.140 78 L HN 0.875 nan 8.230 nan 0.000 0.463 79 E N 2.798 122.994 120.200 -0.007 0.000 2.222 79 E HA 0.054 4.404 4.350 -0.000 0.000 0.267 79 E C -0.115 176.536 176.600 0.084 0.000 0.963 79 E CA -0.553 55.878 56.400 0.051 0.000 0.837 79 E CB 1.492 31.222 29.700 0.051 0.000 1.183 79 E HN 0.519 nan 8.360 nan 0.000 0.403 80 Y N 1.984 122.303 120.300 0.032 0.000 2.181 80 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 80 Y C 1.252 177.188 175.900 0.059 0.000 1.179 80 Y CA 2.220 60.343 58.100 0.038 0.000 1.179 80 Y CB 0.188 38.661 38.460 0.022 0.000 0.973 80 Y HN 0.592 nan 8.280 nan 0.000 0.519 81 E N -0.482 119.688 120.200 -0.051 0.000 2.427 81 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 81 E C 1.165 177.755 176.600 -0.017 0.000 1.028 81 E CA 0.982 57.350 56.400 -0.054 0.000 0.864 81 E CB -0.083 29.666 29.700 0.081 0.000 0.813 81 E HN 0.498 nan 8.360 nan 0.000 0.514 82 D N -0.086 120.341 120.400 0.044 0.000 2.340 82 D HA -0.001 4.638 4.640 -0.000 0.000 0.220 82 D C 0.244 176.633 176.300 0.149 0.000 1.039 82 D CA 0.296 54.417 54.000 0.201 0.000 0.866 82 D CB 0.103 41.072 40.800 0.283 0.000 0.913 82 D HN 0.149 nan 8.370 nan 0.000 0.523 83 M N 0.853 120.426 119.600 -0.046 0.000 2.239 83 M HA 0.394 4.874 4.480 -0.000 0.000 0.348 83 M C 1.083 177.349 176.300 -0.055 0.000 1.239 83 M CA 0.604 55.871 55.300 -0.055 0.000 1.114 83 M CB 0.760 33.233 32.600 -0.212 0.000 1.641 83 M HN 0.132 nan 8.290 nan 0.000 0.453 84 G N 3.465 112.262 108.800 -0.005 0.000 2.368 84 G HA2 0.288 4.248 3.960 -0.000 0.000 0.269 84 G HA3 0.288 4.248 3.960 -0.000 0.000 0.269 84 G C -1.644 173.217 174.900 -0.065 0.000 1.291 84 G CA -1.005 44.056 45.100 -0.065 0.000 0.903 84 G HN 0.575 nan 8.290 nan 0.000 0.483 85 I N 0.411 120.898 120.570 -0.137 0.000 2.441 85 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 85 I C -1.091 174.824 176.117 -0.337 0.000 0.994 85 I CA -0.774 60.426 61.300 -0.167 0.000 1.144 85 I CB 1.888 39.797 38.000 -0.152 0.000 1.314 85 I HN 0.397 nan 8.210 nan 0.000 0.445 86 Y N 4.969 125.098 120.300 -0.284 0.000 2.331 86 Y HA 0.501 5.051 4.550 -0.000 0.000 0.338 86 Y C -0.629 175.011 175.900 -0.434 0.000 0.992 86 Y CA -0.371 57.600 58.100 -0.216 0.000 1.121 86 Y CB 1.193 39.627 38.460 -0.044 0.000 1.184 86 Y HN 0.325 nan 8.280 nan 0.000 0.469 87 Y N 1.323 121.492 120.300 -0.218 0.000 2.562 87 Y HA 0.613 5.163 4.550 -0.000 0.000 0.343 87 Y C -0.022 175.665 175.900 -0.354 0.000 1.025 87 Y CA -1.391 56.498 58.100 -0.352 0.000 1.082 87 Y CB 1.526 39.480 38.460 -0.843 0.000 1.264 87 Y HN 0.698 nan 8.280 nan 0.000 0.478 88 c N 1.795 120.292 118.600 -0.171 0.000 2.454 88 c HA 0.857 5.427 4.570 -0.000 0.000 0.336 88 c C -0.848 173.135 174.090 -0.178 0.000 1.189 88 c CA -1.165 54.863 56.329 -0.502 0.000 1.877 88 c CB 0.770 42.662 42.510 -1.030 0.000 2.348 88 c HN 0.915 nan 8.230 nan 0.000 0.508 89 L N 3.037 124.153 121.223 -0.178 0.000 2.376 89 L HA 0.486 4.826 4.340 -0.000 0.000 0.275 89 L C -0.734 176.025 176.870 -0.184 0.000 0.987 89 L CA -0.148 54.592 54.840 -0.166 0.000 0.828 89 L CB 1.816 43.890 42.059 0.026 0.000 1.249 89 L HN 1.048 nan 8.230 nan 0.000 0.409 90 Q N 4.401 124.058 119.800 -0.239 0.000 2.256 90 Q HA 0.241 4.581 4.340 -0.000 0.000 0.254 90 Q C -0.946 174.986 176.000 -0.112 0.000 0.916 90 Q CA -0.015 55.653 55.803 -0.225 0.000 0.932 90 Q CB 1.111 29.724 28.738 -0.208 0.000 1.207 90 Q HN 0.574 nan 8.270 nan 0.000 0.426 91 Y N -0.225 120.009 120.300 -0.110 0.000 2.738 91 Y HA 0.429 4.979 4.550 -0.000 0.000 0.249 91 Y C 0.353 176.146 175.900 -0.177 0.000 1.153 91 Y CA -0.774 57.251 58.100 -0.124 0.000 1.165 91 Y CB 0.105 38.497 38.460 -0.114 0.000 1.235 91 Y HN 0.644 nan 8.280 nan 0.000 0.559 92 D N 0.846 121.100 120.400 -0.243 0.000 2.084 92 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 92 D C 0.070 176.232 176.300 -0.230 0.000 0.985 92 D CA 1.780 55.684 54.000 -0.159 0.000 0.826 92 D CB 0.279 41.062 40.800 -0.029 0.000 0.978 92 D HN 0.441 nan 8.370 nan 0.000 0.456 93 D N -2.121 118.166 120.400 -0.189 0.000 2.493 93 D HA 0.211 4.851 4.640 -0.000 0.000 0.239 93 D C -0.963 175.257 176.300 -0.133 0.000 1.049 93 D CA -0.649 53.207 54.000 -0.240 0.000 1.008 93 D CB 1.011 41.745 40.800 -0.112 0.000 1.398 93 D HN -0.170 nan 8.370 nan 0.000 0.513 94 F N 1.319 121.252 119.950 -0.029 0.000 2.379 94 F HA 0.401 4.928 4.527 -0.000 0.000 0.332 94 F C -1.197 174.593 175.800 -0.017 0.000 1.096 94 F CA -2.025 55.960 58.000 -0.025 0.000 1.105 94 F CB 0.062 39.049 39.000 -0.022 0.000 1.189 94 F HN -0.001 nan 8.300 nan 0.000 0.515 95 P HA 0.225 nan 4.420 nan 0.000 0.274 95 P C -0.666 176.725 177.300 0.152 0.000 1.237 95 P CA -0.405 62.798 63.100 0.172 0.000 0.793 95 P CB 0.797 32.546 31.700 0.083 0.000 0.977 96 L N 1.242 122.550 121.223 0.142 0.000 2.456 96 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 96 L C 1.043 177.858 176.870 -0.092 0.000 1.189 96 L CA 0.167 55.013 54.840 0.011 0.000 0.846 96 L CB -0.060 41.978 42.059 -0.034 0.000 1.111 96 L HN 0.536 nan 8.230 nan 0.000 0.475 97 T N -1.092 113.337 114.554 -0.207 0.000 2.900 97 T HA 0.672 5.022 4.350 -0.000 0.000 0.295 97 T C -0.586 173.909 174.700 -0.341 0.000 1.044 97 T CA -0.715 61.296 62.100 -0.148 0.000 0.995 97 T CB 1.520 70.376 68.868 -0.019 0.000 1.072 97 T HN 0.161 nan 8.240 nan 0.000 0.473 98 F N 0.375 120.357 119.950 0.054 0.000 2.457 98 F HA 0.767 5.294 4.527 -0.000 0.000 0.330 98 F C 1.254 177.095 175.800 0.067 0.000 1.069 98 F CA -0.550 57.493 58.000 0.071 0.000 1.009 98 F CB 1.196 40.246 39.000 0.083 0.000 1.276 98 F HN 0.982 nan 8.300 nan 0.000 0.492 99 G N -0.578 108.394 108.800 0.286 0.000 2.511 99 G HA2 0.490 4.450 3.960 -0.000 0.000 0.316 99 G HA3 0.490 4.450 3.960 -0.000 0.000 0.316 99 G C 0.249 175.302 174.900 0.256 0.000 1.210 99 G CA -0.333 44.872 45.100 0.176 0.000 0.969 99 G HN 0.837 nan 8.290 nan 0.000 0.492 100 A N -1.234 121.677 122.820 0.152 0.000 2.167 100 A HA 0.544 4.864 4.320 -0.000 0.000 0.214 100 A C 1.398 179.039 177.584 0.094 0.000 1.151 100 A CA 1.470 53.595 52.037 0.146 0.000 0.735 100 A CB -0.778 18.270 19.000 0.080 0.000 0.802 100 A HN 2.502 nan 8.150 nan 0.000 0.467 101 G N -2.752 105.997 108.800 -0.084 0.000 2.539 101 G HA2 0.231 4.191 3.960 -0.000 0.000 0.686 101 G HA3 0.231 4.191 3.960 -0.000 0.000 0.686 101 G C -0.625 174.096 174.900 -0.298 0.000 1.258 101 G CA -0.390 44.344 45.100 -0.611 0.000 0.846 101 G HN 0.616 nan 8.290 nan 0.000 0.647 102 T N 0.960 115.346 114.554 -0.280 0.000 2.881 102 T HA 0.566 4.916 4.350 -0.000 0.000 0.291 102 T C -0.042 174.608 174.700 -0.082 0.000 0.990 102 T CA -0.561 61.475 62.100 -0.107 0.000 0.976 102 T CB 1.666 70.516 68.868 -0.030 0.000 0.970 102 T HN 0.755 nan 8.240 nan 0.000 0.438 103 K N 3.421 123.765 120.400 -0.094 0.000 2.213 103 K HA 0.607 4.927 4.320 -0.000 0.000 0.270 103 K C -1.132 175.424 176.600 -0.073 0.000 1.002 103 K CA -0.733 55.514 56.287 -0.067 0.000 0.868 103 K CB 0.538 32.994 32.500 -0.073 0.000 1.093 103 K HN 0.230 nan 8.250 nan 0.000 0.454 104 L N 4.657 125.881 121.223 0.001 0.000 2.307 104 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 104 L C -0.694 176.191 176.870 0.026 0.000 1.023 104 L CA 0.004 54.841 54.840 -0.005 0.000 0.810 104 L CB 1.425 43.529 42.059 0.075 0.000 1.231 104 L HN 0.880 nan 8.230 nan 0.000 0.423 105 D N 3.795 124.216 120.400 0.036 0.000 2.661 105 D HA 0.242 4.881 4.640 -0.000 0.000 0.228 105 D C -1.043 175.368 176.300 0.185 0.000 1.183 105 D CA -0.559 53.531 54.000 0.150 0.000 0.844 105 D CB 1.444 42.414 40.800 0.283 0.000 1.555 105 D HN 0.312 nan 8.370 nan 0.000 0.453 106 L N 1.765 123.093 121.223 0.174 0.000 2.361 106 L HA 0.185 4.525 4.340 -0.000 0.000 0.278 106 L C 1.136 178.096 176.870 0.149 0.000 1.113 106 L CA -0.386 54.533 54.840 0.131 0.000 0.849 106 L CB 0.612 42.723 42.059 0.086 0.000 1.155 106 L HN 0.411 nan 8.230 nan 0.000 0.452 107 K N 4.803 125.288 120.400 0.143 0.000 2.336 107 K HA 0.321 4.641 4.320 -0.000 0.000 0.262 107 K C -0.218 176.269 176.600 -0.188 0.000 0.992 107 K CA -0.080 56.265 56.287 0.095 0.000 0.927 107 K CB 0.686 33.273 32.500 0.144 0.000 0.956 107 K HN 0.755 nan 8.250 nan 0.000 0.495 108 R N 0.417 120.662 120.500 -0.424 0.000 2.741 108 R HA 0.494 4.833 4.340 -0.000 0.000 0.276 108 R C -1.752 174.367 176.300 -0.302 0.000 1.028 108 R CA -0.874 54.972 56.100 -0.424 0.000 0.865 108 R CB 0.406 30.394 30.300 -0.519 0.000 1.268 108 R HN 0.527 nan 8.270 nan 0.000 0.475 109 A N 1.004 123.738 122.820 -0.143 0.000 2.425 109 A HA 0.256 4.576 4.320 -0.000 0.000 0.249 109 A C -0.560 177.071 177.584 0.078 0.000 1.084 109 A CA -0.221 51.809 52.037 -0.011 0.000 0.781 109 A CB -0.011 18.990 19.000 0.002 0.000 1.019 109 A HN 0.614 nan 8.150 nan 0.000 0.490 110 D N 0.994 121.506 120.400 0.187 0.000 2.458 110 D HA 0.412 5.051 4.640 -0.000 0.000 0.243 110 D C 0.190 176.654 176.300 0.273 0.000 1.146 110 D CA 1.221 55.418 54.000 0.328 0.000 0.877 110 D CB 1.034 41.983 40.800 0.248 0.000 1.176 110 D HN 0.686 nan 8.370 nan 0.000 0.461 111 A N 1.536 124.562 122.820 0.343 0.000 2.365 111 A HA 0.710 5.030 4.320 -0.000 0.000 0.318 111 A C -0.259 177.452 177.584 0.212 0.000 1.091 111 A CA -0.713 51.463 52.037 0.232 0.000 0.763 111 A CB 1.506 20.618 19.000 0.188 0.000 1.248 111 A HN 0.543 nan 8.150 nan 0.000 0.442 112 A N 3.098 125.992 122.820 0.124 0.000 2.322 112 A HA 0.752 5.072 4.320 -0.000 0.000 0.269 112 A C -2.321 175.273 177.584 0.017 0.000 1.094 112 A CA -1.432 50.616 52.037 0.019 0.000 0.807 112 A CB -0.299 18.725 19.000 0.041 0.000 1.047 112 A HN 0.617 nan 8.150 nan 0.000 0.487 113 P HA 0.244 nan 4.420 nan 0.000 0.274 113 P C -0.529 176.789 177.300 0.031 0.000 1.237 113 P CA 0.031 63.145 63.100 0.024 0.000 0.793 113 P CB 0.570 32.154 31.700 -0.192 0.000 0.977 114 T N 1.210 115.810 114.554 0.077 0.000 2.874 114 T HA 0.310 4.660 4.350 -0.000 0.000 0.321 114 T C -0.066 174.678 174.700 0.073 0.000 1.075 114 T CA -0.351 61.785 62.100 0.061 0.000 0.966 114 T CB 0.149 69.059 68.868 0.070 0.000 1.001 114 T HN 0.047 nan 8.240 nan 0.000 0.476 115 V N 3.573 123.505 119.914 0.029 0.000 2.465 115 V HA 0.535 4.655 4.120 -0.000 0.000 0.279 115 V C 0.275 176.379 176.094 0.018 0.000 1.045 115 V CA -0.486 61.825 62.300 0.019 0.000 0.938 115 V CB 1.476 33.269 31.823 -0.049 0.000 0.986 115 V HN 0.859 nan 8.190 nan 0.000 0.467 116 S N 4.784 120.519 115.700 0.058 0.000 2.526 116 S HA 0.700 5.170 4.470 -0.000 0.000 0.293 116 S C -0.633 173.846 174.600 -0.203 0.000 1.092 116 S CA -0.442 57.721 58.200 -0.061 0.000 0.980 116 S CB 1.982 65.254 63.200 0.119 0.000 1.048 116 S HN 0.671 nan 8.310 nan 0.000 0.483 117 I N 2.534 122.842 120.570 -0.437 0.000 2.474 117 I HA 0.596 4.766 4.170 -0.000 0.000 0.294 117 I C -1.881 173.813 176.117 -0.706 0.000 1.005 117 I CA -0.999 60.096 61.300 -0.343 0.000 1.113 117 I CB 0.833 38.781 38.000 -0.087 0.000 1.289 117 I HN 0.549 nan 8.210 nan 0.000 0.436 118 F N 7.634 127.484 119.950 -0.166 0.000 2.496 118 F HA 0.506 5.033 4.527 -0.000 0.000 0.341 118 F C -2.221 173.369 175.800 -0.350 0.000 1.134 118 F CA -2.154 55.696 58.000 -0.251 0.000 0.968 118 F CB 1.097 39.984 39.000 -0.189 0.000 1.205 118 F HN 0.266 nan 8.300 nan 0.000 0.436 119 P HA 0.074 nan 4.420 nan 0.000 0.269 119 P C -2.348 174.813 177.300 -0.231 0.000 1.217 119 P CA -0.684 62.082 63.100 -0.557 0.000 0.783 119 P CB -0.040 31.274 31.700 -0.643 0.000 0.898 120 P HA 0.013 nan 4.420 nan 0.000 0.271 120 P C -0.246 176.975 177.300 -0.132 0.000 1.238 120 P CA 0.052 63.003 63.100 -0.248 0.000 0.794 120 P CB 0.159 31.605 31.700 -0.422 0.000 0.959 121 S N -1.136 114.503 115.700 -0.102 0.000 2.654 121 S HA 0.272 4.742 4.470 -0.000 0.000 0.283 121 S C 1.192 175.769 174.600 -0.038 0.000 1.180 121 S CA -0.349 57.818 58.200 -0.055 0.000 1.021 121 S CB 0.835 64.005 63.200 -0.050 0.000 1.018 121 S HN 0.282 nan 8.310 nan 0.000 0.532 122 S N 1.402 117.094 115.700 -0.013 0.000 2.370 122 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 122 S C 1.763 176.360 174.600 -0.005 0.000 1.033 122 S CA 1.589 59.790 58.200 0.001 0.000 1.011 122 S CB -0.576 62.629 63.200 0.009 0.000 0.852 122 S HN 0.883 nan 8.310 nan 0.000 0.457 123 E N 1.308 121.500 120.200 -0.013 0.000 2.153 123 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 123 E C 2.157 178.745 176.600 -0.021 0.000 0.988 123 E CA 0.815 57.206 56.400 -0.014 0.000 0.811 123 E CB -0.250 29.440 29.700 -0.017 0.000 0.746 123 E HN 0.578 nan 8.360 nan 0.000 0.466 124 Q N 0.961 120.739 119.800 -0.035 0.000 2.049 124 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 124 Q C 2.432 178.411 176.000 -0.035 0.000 0.971 124 Q CA 0.590 56.365 55.803 -0.046 0.000 0.833 124 Q CB 0.074 28.766 28.738 -0.075 0.000 0.896 124 Q HN 0.294 nan 8.270 nan 0.000 0.434 125 L N 0.662 121.868 121.223 -0.030 0.000 2.079 125 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 125 L C 2.181 179.060 176.870 0.015 0.000 1.081 125 L CA 1.632 56.474 54.840 0.003 0.000 0.752 125 L CB -0.607 41.472 42.059 0.033 0.000 0.896 125 L HN 0.387 nan 8.230 nan 0.000 0.433 126 T N -4.151 110.409 114.554 0.009 0.000 3.565 126 T HA 0.037 4.387 4.350 -0.000 0.000 0.248 126 T C 1.060 175.762 174.700 0.003 0.000 1.033 126 T CA 0.463 62.569 62.100 0.010 0.000 0.952 126 T CB -0.181 68.692 68.868 0.009 0.000 1.072 126 T HN 0.397 nan 8.240 nan 0.000 0.609 127 S N -1.791 113.909 115.700 -0.000 0.000 2.744 127 S HA 0.535 5.005 4.470 -0.000 0.000 0.265 127 S C 1.611 176.210 174.600 -0.002 0.000 1.065 127 S CA 0.435 58.632 58.200 -0.004 0.000 1.191 127 S CB 0.149 63.342 63.200 -0.012 0.000 1.150 127 S HN 1.184 nan 8.310 nan 0.000 0.646 128 G N 0.986 109.788 108.800 0.003 0.000 2.284 128 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 128 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 128 G C 0.231 175.133 174.900 0.004 0.000 1.009 128 G CA 0.114 45.219 45.100 0.009 0.000 0.625 128 G HN 0.923 nan 8.290 nan 0.000 0.501 129 T N -0.039 114.505 114.554 -0.016 0.000 2.923 129 T HA 0.818 5.168 4.350 -0.000 0.000 0.281 129 T C -0.056 174.603 174.700 -0.068 0.000 0.995 129 T CA 0.201 62.280 62.100 -0.034 0.000 0.985 129 T CB 2.204 71.045 68.868 -0.046 0.000 1.114 129 T HN 1.693 nan 8.240 nan 0.000 0.548 130 A N 0.951 123.701 122.820 -0.117 0.000 2.476 130 A HA 0.647 4.967 4.320 -0.000 0.000 0.280 130 A C -0.422 176.989 177.584 -0.290 0.000 1.081 130 A CA -0.724 51.160 52.037 -0.256 0.000 0.753 130 A CB 1.160 19.960 19.000 -0.333 0.000 1.248 130 A HN 0.592 nan 8.150 nan 0.000 0.424 131 S N 0.869 116.404 115.700 -0.276 0.000 2.451 131 S HA 0.604 5.074 4.470 -0.000 0.000 0.301 131 S C -0.262 174.171 174.600 -0.277 0.000 1.116 131 S CA -0.475 57.577 58.200 -0.247 0.000 1.093 131 S CB 1.495 64.591 63.200 -0.173 0.000 1.017 131 S HN 0.650 nan 8.310 nan 0.000 0.482 132 V N 4.177 123.912 119.914 -0.298 0.000 2.370 132 V HA 0.462 4.582 4.120 -0.000 0.000 0.283 132 V C -0.318 175.744 176.094 -0.054 0.000 1.023 132 V CA -0.585 61.605 62.300 -0.184 0.000 0.857 132 V CB 1.441 33.156 31.823 -0.179 0.000 0.985 132 V HN 0.667 nan 8.190 nan 0.000 0.443 133 V N 3.907 123.869 119.914 0.079 0.000 2.513 133 V HA 0.482 4.602 4.120 -0.000 0.000 0.299 133 V C -0.242 175.935 176.094 0.137 0.000 1.035 133 V CA -0.504 61.830 62.300 0.056 0.000 0.889 133 V CB 1.882 33.587 31.823 -0.197 0.000 0.988 133 V HN 0.962 nan 8.190 nan 0.000 0.440 134 c N 5.720 124.369 118.600 0.082 0.000 2.396 134 c HA 0.727 5.297 4.570 -0.000 0.000 0.321 134 c C -0.906 173.112 174.090 -0.120 0.000 1.233 134 c CA -0.633 55.674 56.329 -0.037 0.000 1.440 134 c CB 0.178 42.620 42.510 -0.112 0.000 2.110 134 c HN 0.686 nan 8.230 nan 0.000 0.473 135 F N 6.063 126.106 119.950 0.155 0.000 2.411 135 F HA 0.605 5.132 4.527 0.000 0.000 0.352 135 F C -0.087 175.745 175.800 0.053 0.000 1.123 135 F CA -0.938 57.131 58.000 0.115 0.000 1.044 135 F CB 1.240 40.348 39.000 0.180 0.000 1.135 135 F HN 0.266 nan 8.300 nan 0.000 0.461 136 L N 5.363 126.729 121.223 0.237 0.000 2.313 136 L HA 0.374 4.714 4.340 -0.000 0.000 0.273 136 L C -0.222 176.830 176.870 0.304 0.000 1.028 136 L CA -0.342 54.578 54.840 0.133 0.000 0.871 136 L CB 0.265 42.282 42.059 -0.071 0.000 1.242 136 L HN 0.592 nan 8.230 nan 0.000 0.434 137 N N 1.272 120.130 118.700 0.262 0.000 2.240 137 N HA 0.511 5.251 4.740 -0.000 0.000 0.302 137 N C -0.910 174.729 175.510 0.216 0.000 1.106 137 N CA -0.936 52.264 53.050 0.250 0.000 0.778 137 N CB 1.502 40.056 38.487 0.112 0.000 1.431 137 N HN 0.402 nan 8.380 nan 0.000 0.479 138 N N -0.576 118.201 118.700 0.129 0.000 2.765 138 N HA -0.157 4.583 4.740 -0.000 0.000 0.254 138 N C -1.731 173.852 175.510 0.122 0.000 1.094 138 N CA 0.746 53.829 53.050 0.056 0.000 0.680 138 N CB -1.389 37.131 38.487 0.055 0.000 0.902 138 N HN 0.575 nan 8.380 nan 0.000 0.557 139 F N -1.777 118.254 119.950 0.135 0.000 2.640 139 F HA 0.869 5.396 4.527 0.000 0.000 0.324 139 F C -0.662 175.333 175.800 0.324 0.000 1.077 139 F CA -1.392 56.668 58.000 0.099 0.000 0.965 139 F CB 1.321 40.220 39.000 -0.169 0.000 1.351 139 F HN -0.001 nan 8.300 nan 0.000 0.487 140 Y N 1.691 122.231 120.300 0.400 0.000 2.480 140 Y HA 0.558 5.108 4.550 -0.000 0.000 0.329 140 Y C -3.017 173.192 175.900 0.514 0.000 1.127 140 Y CA -2.125 56.230 58.100 0.425 0.000 1.037 140 Y CB 2.534 41.141 38.460 0.245 0.000 1.320 140 Y HN 0.493 nan 8.280 nan 0.000 0.446 141 P HA 0.200 nan 4.420 nan 0.000 0.302 141 P C 0.062 177.334 177.300 -0.046 0.000 1.307 141 P CA -0.196 62.503 63.100 -0.668 0.000 0.754 141 P CB 1.364 32.677 31.700 -0.644 0.000 1.298 142 K N -0.685 119.519 120.400 -0.328 0.000 2.097 142 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 142 K C 0.222 176.901 176.600 0.132 0.000 1.049 142 K CA 1.148 57.245 56.287 -0.317 0.000 0.933 142 K CB -0.340 31.688 32.500 -0.786 0.000 0.717 142 K HN 0.381 nan 8.250 nan 0.000 0.442 143 E N 1.064 121.278 120.200 0.023 0.000 2.498 143 E HA 0.032 4.382 4.350 -0.000 0.000 0.252 143 E C -0.824 175.858 176.600 0.136 0.000 1.025 143 E CA 0.578 57.003 56.400 0.041 0.000 0.938 143 E CB 0.159 29.820 29.700 -0.065 0.000 0.947 143 E HN 0.202 nan 8.360 nan 0.000 0.478 144 I N 3.505 124.187 120.570 0.187 0.000 2.692 144 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 144 I C -1.182 175.008 176.117 0.122 0.000 1.200 144 I CA -0.659 60.712 61.300 0.119 0.000 1.036 144 I CB 1.795 39.751 38.000 -0.073 0.000 1.258 144 I HN 0.358 nan 8.210 nan 0.000 0.421 145 N N 4.852 123.576 118.700 0.039 0.000 2.372 145 N HA 0.657 5.397 4.740 -0.000 0.000 0.291 145 N C -1.612 173.882 175.510 -0.027 0.000 1.024 145 N CA -0.426 52.643 53.050 0.032 0.000 0.873 145 N CB 2.140 40.637 38.487 0.016 0.000 1.206 145 N HN 0.186 nan 8.380 nan 0.000 0.486 146 V N 2.641 122.542 119.914 -0.020 0.000 2.483 146 V HA 0.392 4.512 4.120 -0.000 0.000 0.297 146 V C -0.334 175.724 176.094 -0.061 0.000 1.027 146 V CA -0.684 61.556 62.300 -0.101 0.000 0.855 146 V CB 1.520 33.261 31.823 -0.137 0.000 0.995 146 V HN 0.571 nan 8.190 nan 0.000 0.424 147 K N 3.321 123.650 120.400 -0.117 0.000 2.221 147 K HA 0.536 4.856 4.320 -0.000 0.000 0.258 147 K C -1.547 174.987 176.600 -0.109 0.000 0.944 147 K CA -0.465 55.799 56.287 -0.038 0.000 0.823 147 K CB 1.807 34.293 32.500 -0.023 0.000 1.113 147 K HN 0.587 nan 8.250 nan 0.000 0.431 148 W N 2.285 123.584 121.300 -0.001 0.000 2.496 148 W HA 0.405 5.065 4.660 -0.000 0.000 0.327 148 W C -0.282 176.225 176.519 -0.020 0.000 1.086 148 W CA -0.476 56.871 57.345 0.003 0.000 1.222 148 W CB 1.361 30.832 29.460 0.019 0.000 1.304 148 W HN 0.193 nan 8.180 nan 0.000 0.547 149 K N 3.754 124.288 120.400 0.223 0.000 2.545 149 K HA 0.487 4.807 4.320 -0.000 0.000 0.252 149 K C -0.942 175.649 176.600 -0.015 0.000 0.948 149 K CA -0.548 55.779 56.287 0.066 0.000 0.827 149 K CB 1.630 34.129 32.500 -0.001 0.000 1.128 149 K HN 0.332 nan 8.250 nan 0.000 0.429 150 I N 2.658 123.149 120.570 -0.131 0.000 2.359 150 I HA 0.093 4.263 4.170 -0.000 0.000 0.294 150 I C 0.011 175.935 176.117 -0.322 0.000 0.987 150 I CA -0.491 60.570 61.300 -0.398 0.000 1.225 150 I CB 1.363 39.035 38.000 -0.548 0.000 1.366 150 I HN 0.678 nan 8.210 nan 0.000 0.466 151 D N 5.826 126.029 120.400 -0.328 0.000 2.730 151 D HA -0.234 4.406 4.640 -0.000 0.000 0.227 151 D C 1.149 177.390 176.300 -0.098 0.000 1.196 151 D CA 1.435 55.340 54.000 -0.158 0.000 0.620 151 D CB -0.621 40.162 40.800 -0.027 0.000 1.012 151 D HN 1.163 nan 8.370 nan 0.000 0.411 152 G N -0.898 107.843 108.800 -0.097 0.000 2.195 152 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 152 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 152 G C 0.303 175.175 174.900 -0.046 0.000 0.984 152 G CA 0.558 45.622 45.100 -0.060 0.000 0.633 152 G HN 1.067 nan 8.290 nan 0.000 0.525 153 S N -0.333 115.333 115.700 -0.058 0.000 2.503 153 S HA 0.677 5.147 4.470 -0.000 0.000 0.301 153 S C -0.301 174.284 174.600 -0.025 0.000 1.087 153 S CA 0.027 58.206 58.200 -0.035 0.000 1.042 153 S CB 2.631 65.814 63.200 -0.028 0.000 1.043 153 S HN 0.715 nan 8.310 nan 0.000 0.489 154 E N 0.963 121.164 120.200 0.002 0.000 2.415 154 E HA 0.148 4.498 4.350 -0.000 0.000 0.263 154 E C -0.220 176.400 176.600 0.034 0.000 0.995 154 E CA -0.228 56.191 56.400 0.033 0.000 0.915 154 E CB 0.483 30.203 29.700 0.034 0.000 0.951 154 E HN 0.530 nan 8.360 nan 0.000 0.449 155 R N 3.483 124.025 120.500 0.070 0.000 2.387 155 R HA 0.160 4.500 4.340 -0.000 0.000 0.314 155 R C 0.041 176.379 176.300 0.064 0.000 0.958 155 R CA -0.111 56.014 56.100 0.041 0.000 0.846 155 R CB 1.044 31.350 30.300 0.011 0.000 1.147 155 R HN 0.692 nan 8.270 nan 0.000 0.447 156 Q N 1.898 121.722 119.800 0.040 0.000 2.263 156 Q HA 0.132 4.472 4.340 -0.000 0.000 0.196 156 Q C 0.077 176.093 176.000 0.027 0.000 0.965 156 Q CA 0.315 56.147 55.803 0.048 0.000 0.851 156 Q CB -0.090 28.674 28.738 0.044 0.000 0.948 156 Q HN 0.522 nan 8.270 nan 0.000 0.516 157 N N -0.648 118.057 118.700 0.009 0.000 2.379 157 N HA 0.255 4.995 4.740 -0.000 0.000 0.260 157 N C 0.606 176.094 175.510 -0.037 0.000 1.254 157 N CA 1.434 54.482 53.050 -0.003 0.000 0.958 157 N CB 0.713 39.200 38.487 0.001 0.000 1.208 157 N HN 0.378 nan 8.380 nan 0.000 0.532 158 G N -1.434 107.339 108.800 -0.045 0.000 2.176 158 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 158 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 158 G C -0.474 174.351 174.900 -0.124 0.000 0.979 158 G CA 0.436 45.486 45.100 -0.084 0.000 0.641 158 G HN 0.491 nan 8.290 nan 0.000 0.530 159 V N 1.003 120.863 119.914 -0.089 0.000 2.439 159 V HA 0.719 4.839 4.120 -0.000 0.000 0.282 159 V C 0.160 176.253 176.094 -0.002 0.000 1.039 159 V CA -0.591 61.663 62.300 -0.077 0.000 0.913 159 V CB 1.679 33.509 31.823 0.012 0.000 0.983 159 V HN 0.309 nan 8.190 nan 0.000 0.460 160 L N 4.638 125.861 121.223 0.001 0.000 2.343 160 L HA 0.611 4.951 4.340 -0.000 0.000 0.278 160 L C -0.830 176.072 176.870 0.053 0.000 0.996 160 L CA -0.003 54.857 54.840 0.033 0.000 0.831 160 L CB 1.607 43.671 42.059 0.008 0.000 1.232 160 L HN 0.570 nan 8.230 nan 0.000 0.413 161 D N 2.208 122.652 120.400 0.073 0.000 2.217 161 D HA 0.516 5.156 4.640 -0.000 0.000 0.243 161 D C -0.858 175.462 176.300 0.034 0.000 1.054 161 D CA -0.015 53.983 54.000 -0.004 0.000 0.838 161 D CB 2.136 42.918 40.800 -0.031 0.000 1.162 161 D HN 0.267 nan 8.370 nan 0.000 0.472 162 S N 1.645 117.306 115.700 -0.066 0.000 2.538 162 S HA 0.542 5.012 4.470 -0.000 0.000 0.288 162 S C -1.399 173.205 174.600 0.007 0.000 1.108 162 S CA -0.775 57.477 58.200 0.086 0.000 0.971 162 S CB 0.963 64.224 63.200 0.103 0.000 1.041 162 S HN 0.303 nan 8.310 nan 0.000 0.483 163 W N 2.878 124.263 121.300 0.141 0.000 2.666 163 W HA 0.365 5.025 4.660 -0.000 0.000 0.334 163 W C 0.342 176.945 176.519 0.140 0.000 1.051 163 W CA -0.643 56.799 57.345 0.160 0.000 1.224 163 W CB 1.852 31.401 29.460 0.149 0.000 1.405 163 W HN 0.723 nan 8.180 nan 0.000 0.513 164 T N -0.704 114.073 114.554 0.372 0.000 2.918 164 T HA 0.377 4.727 4.350 -0.000 0.000 0.283 164 T C -0.050 174.831 174.700 0.302 0.000 1.001 164 T CA -0.549 61.700 62.100 0.249 0.000 1.041 164 T CB 2.100 71.058 68.868 0.149 0.000 1.028 164 T HN 0.285 nan 8.240 nan 0.000 0.511 165 E N 0.319 120.641 120.200 0.203 0.000 2.369 165 E HA 0.202 4.552 4.350 -0.000 0.000 0.255 165 E C 0.139 176.778 176.600 0.064 0.000 1.172 165 E CA -0.568 55.955 56.400 0.205 0.000 0.932 165 E CB 0.417 30.197 29.700 0.133 0.000 1.040 165 E HN 0.718 nan 8.360 nan 0.000 0.454 166 Q N 1.543 121.285 119.800 -0.096 0.000 2.304 166 Q HA -0.156 4.184 4.340 -0.000 0.000 0.315 166 Q C -0.504 175.361 176.000 -0.224 0.000 1.075 166 Q CA 0.360 55.839 55.803 -0.540 0.000 0.988 166 Q CB 0.413 28.888 28.738 -0.437 0.000 1.146 166 Q HN 0.405 nan 8.270 nan 0.000 0.383 167 D N 1.925 122.190 120.400 -0.226 0.000 2.350 167 D HA -0.022 4.618 4.640 -0.000 0.000 0.249 167 D C 0.606 176.875 176.300 -0.052 0.000 1.119 167 D CA 0.437 54.377 54.000 -0.100 0.000 0.886 167 D CB 1.095 41.833 40.800 -0.103 0.000 1.195 167 D HN 0.746 nan 8.370 nan 0.000 0.437 168 S N 3.995 119.692 115.700 -0.004 0.000 2.383 168 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 168 S C 1.463 176.019 174.600 -0.074 0.000 1.026 168 S CA 0.640 58.850 58.200 0.018 0.000 0.981 168 S CB 0.060 63.283 63.200 0.038 0.000 0.818 168 S HN 0.530 nan 8.310 nan 0.000 0.472 169 K N 1.667 122.021 120.400 -0.077 0.000 2.029 169 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 169 K C 1.507 178.063 176.600 -0.074 0.000 1.042 169 K CA 1.483 57.719 56.287 -0.085 0.000 0.949 169 K CB -0.442 32.017 32.500 -0.070 0.000 0.740 169 K HN 0.623 nan 8.250 nan 0.000 0.442 170 D N -0.542 119.817 120.400 -0.069 0.000 2.349 170 D HA 0.061 4.701 4.640 -0.000 0.000 0.214 170 D C 0.126 176.372 176.300 -0.089 0.000 1.063 170 D CA 0.005 53.963 54.000 -0.069 0.000 0.847 170 D CB 0.554 41.323 40.800 -0.052 0.000 0.933 170 D HN -0.064 nan 8.370 nan 0.000 0.513 171 S N -1.090 114.549 115.700 -0.103 0.000 3.382 171 S HA -0.190 4.280 4.470 -0.000 0.000 0.293 171 S C 0.531 175.043 174.600 -0.147 0.000 1.262 171 S CA 1.081 59.200 58.200 -0.135 0.000 0.969 171 S CB -2.396 60.716 63.200 -0.147 0.000 1.136 171 S HN 0.862 nan 8.310 nan 0.000 0.635 172 T N -0.849 113.623 114.554 -0.136 0.000 2.927 172 T HA 0.736 5.086 4.350 -0.000 0.000 0.281 172 T C -0.170 174.344 174.700 -0.311 0.000 0.998 172 T CA -0.545 61.507 62.100 -0.079 0.000 1.019 172 T CB 0.959 69.807 68.868 -0.033 0.000 1.061 172 T HN 0.163 nan 8.240 nan 0.000 0.518 173 Y N -0.469 119.631 120.300 -0.334 0.000 2.602 173 Y HA 0.707 5.258 4.550 -0.000 0.000 0.330 173 Y C 0.658 176.185 175.900 -0.623 0.000 1.114 173 Y CA -1.096 56.755 58.100 -0.414 0.000 1.182 173 Y CB 2.072 40.318 38.460 -0.357 0.000 1.305 173 Y HN 0.767 nan 8.280 nan 0.000 0.502 174 S N 1.811 117.495 115.700 -0.026 0.000 2.546 174 S HA 0.706 5.176 4.470 -0.000 0.000 0.274 174 S C -1.394 173.336 174.600 0.217 0.000 1.121 174 S CA -0.906 57.375 58.200 0.136 0.000 0.887 174 S CB 1.771 65.014 63.200 0.073 0.000 1.094 174 S HN 0.639 nan 8.310 nan 0.000 0.474 175 M N 2.483 122.209 119.600 0.210 0.000 2.378 175 M HA 0.595 5.075 4.480 -0.000 0.000 0.289 175 M C -1.461 174.867 176.300 0.047 0.000 1.136 175 M CA -0.422 54.832 55.300 -0.076 0.000 0.917 175 M CB 1.962 34.262 32.600 -0.501 0.000 1.669 175 M HN 0.665 nan 8.290 nan 0.000 0.461 176 S N 2.451 118.177 115.700 0.043 0.000 2.472 176 S HA 0.679 5.149 4.470 -0.000 0.000 0.303 176 S C -0.748 173.867 174.600 0.026 0.000 1.099 176 S CA -0.634 57.676 58.200 0.184 0.000 1.077 176 S CB 1.816 65.242 63.200 0.376 0.000 1.031 176 S HN 0.683 nan 8.310 nan 0.000 0.487 177 S N 1.926 117.659 115.700 0.054 0.000 2.640 177 S HA 0.583 5.053 4.470 -0.000 0.000 0.320 177 S C -0.841 173.915 174.600 0.261 0.000 1.097 177 S CA -0.496 57.804 58.200 0.167 0.000 1.092 177 S CB 0.694 64.066 63.200 0.286 0.000 0.988 177 S HN 0.809 nan 8.310 nan 0.000 0.470 178 T N 5.118 119.733 114.554 0.102 0.000 2.756 178 T HA 0.384 4.734 4.350 -0.000 0.000 0.290 178 T C -0.664 173.882 174.700 -0.256 0.000 0.985 178 T CA -0.392 61.675 62.100 -0.055 0.000 0.955 178 T CB 0.825 69.653 68.868 -0.068 0.000 0.930 178 T HN 0.467 nan 8.240 nan 0.000 0.451 179 L N 4.532 125.394 121.223 -0.601 0.000 2.264 179 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 179 L C -0.141 176.461 176.870 -0.446 0.000 1.039 179 L CA 0.110 54.470 54.840 -0.799 0.000 0.829 179 L CB 0.476 41.614 42.059 -1.534 0.000 1.211 179 L HN 0.498 nan 8.230 nan 0.000 0.427 180 T N 6.674 121.060 114.554 -0.281 0.000 2.744 180 T HA 0.640 4.990 4.350 -0.000 0.000 0.291 180 T C -0.029 174.589 174.700 -0.137 0.000 0.957 180 T CA -0.130 61.856 62.100 -0.189 0.000 1.002 180 T CB 0.544 69.336 68.868 -0.128 0.000 0.919 180 T HN 0.474 nan 8.240 nan 0.000 0.468 181 L N 1.993 123.149 121.223 -0.111 0.000 2.235 181 L HA 0.698 5.038 4.340 -0.000 0.000 0.260 181 L C 0.909 177.772 176.870 -0.013 0.000 1.025 181 L CA -1.280 53.540 54.840 -0.034 0.000 0.836 181 L CB 1.534 43.614 42.059 0.035 0.000 1.395 181 L HN 0.578 nan 8.230 nan 0.000 0.443 182 T N -3.607 110.968 114.554 0.034 0.000 2.902 182 T HA 0.229 4.579 4.350 -0.000 0.000 0.280 182 T C 0.726 175.479 174.700 0.088 0.000 0.992 182 T CA -0.645 61.479 62.100 0.040 0.000 1.015 182 T CB 1.520 70.412 68.868 0.040 0.000 1.044 182 T HN 0.670 nan 8.240 nan 0.000 0.520 183 K N 0.442 120.889 120.400 0.079 0.000 2.063 183 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 183 K C 1.385 178.072 176.600 0.145 0.000 1.048 183 K CA 1.900 58.267 56.287 0.133 0.000 0.928 183 K CB -0.357 32.198 32.500 0.092 0.000 0.713 183 K HN 0.641 nan 8.250 nan 0.000 0.442 184 D N 0.982 121.437 120.400 0.091 0.000 2.092 184 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 184 D C 1.782 178.135 176.300 0.089 0.000 0.994 184 D CA 1.947 55.989 54.000 0.070 0.000 0.828 184 D CB -0.198 40.629 40.800 0.044 0.000 0.963 184 D HN 0.637 nan 8.370 nan 0.000 0.450 185 E N -0.455 119.818 120.200 0.121 0.000 2.358 185 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 185 E C 2.001 178.767 176.600 0.275 0.000 1.010 185 E CA 0.315 56.817 56.400 0.169 0.000 0.856 185 E CB -0.454 29.343 29.700 0.161 0.000 0.795 185 E HN 0.362 nan 8.360 nan 0.000 0.504 186 Y N 2.207 122.592 120.300 0.141 0.000 2.263 186 Y HA 0.015 4.565 4.550 0.000 0.000 0.292 186 Y C 1.526 177.545 175.900 0.197 0.000 1.130 186 Y CA 1.553 59.756 58.100 0.171 0.000 1.179 186 Y CB 0.138 38.611 38.460 0.022 0.000 0.998 186 Y HN -0.029 nan 8.280 nan 0.000 0.532 187 E N 0.043 120.216 120.200 -0.044 0.000 2.478 187 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 187 E C 1.778 178.322 176.600 -0.094 0.000 1.046 187 E CA 0.366 56.693 56.400 -0.122 0.000 0.870 187 E CB -0.057 29.632 29.700 -0.018 0.000 0.818 187 E HN 0.531 nan 8.360 nan 0.000 0.527 188 R N -0.073 120.390 120.500 -0.060 0.000 2.299 188 R HA 0.088 4.428 4.340 -0.000 0.000 0.197 188 R C 0.701 176.804 176.300 -0.328 0.000 0.971 188 R CA 0.472 56.464 56.100 -0.180 0.000 1.030 188 R CB 0.258 30.428 30.300 -0.216 0.000 0.932 188 R HN 0.156 nan 8.270 nan 0.000 0.477 189 H N -1.778 117.240 119.070 -0.086 0.000 2.855 189 H HA 0.215 4.771 4.556 -0.000 0.000 0.363 189 H C 0.020 175.253 175.328 -0.158 0.000 1.185 189 H CA -0.682 55.285 56.048 -0.136 0.000 1.174 189 H CB 1.964 31.613 29.762 -0.187 0.000 1.857 189 H HN -0.074 nan 8.280 nan 0.000 0.565 190 N N -0.108 118.542 118.700 -0.083 0.000 2.529 190 N HA -0.083 4.657 4.740 -0.000 0.000 0.231 190 N C -0.102 175.295 175.510 -0.189 0.000 1.072 190 N CA 0.278 53.275 53.050 -0.088 0.000 0.854 190 N CB 0.782 39.227 38.487 -0.070 0.000 1.465 190 N HN 0.376 nan 8.380 nan 0.000 0.452 191 S N 0.691 116.184 115.700 -0.345 0.000 2.474 191 S HA 0.355 4.825 4.470 -0.000 0.000 0.320 191 S C -1.353 172.936 174.600 -0.518 0.000 1.067 191 S CA -0.653 57.349 58.200 -0.331 0.000 1.127 191 S CB -0.273 62.815 63.200 -0.187 0.000 0.971 191 S HN 0.152 nan 8.310 nan 0.000 0.472 192 Y N 2.730 122.789 120.300 -0.403 0.000 2.326 192 Y HA 0.497 5.047 4.550 -0.000 0.000 0.337 192 Y C 0.871 176.747 175.900 -0.040 0.000 1.023 192 Y CA -0.516 57.459 58.100 -0.208 0.000 1.143 192 Y CB 1.942 40.252 38.460 -0.250 0.000 1.183 192 Y HN 0.516 nan 8.280 nan 0.000 0.485 193 T N 3.087 117.742 114.554 0.168 0.000 2.881 193 T HA 0.272 4.622 4.350 -0.000 0.000 0.290 193 T C -1.335 173.307 174.700 -0.096 0.000 1.000 193 T CA -0.580 61.550 62.100 0.050 0.000 0.978 193 T CB 0.898 69.754 68.868 -0.020 0.000 0.997 193 T HN 0.761 nan 8.240 nan 0.000 0.443 194 c N 5.534 123.951 118.600 -0.304 0.000 2.281 194 c HA 0.720 5.290 4.570 -0.000 0.000 0.325 194 c C -0.268 173.591 174.090 -0.384 0.000 1.282 194 c CA -0.461 55.460 56.329 -0.680 0.000 1.640 194 c CB -1.154 40.914 42.510 -0.737 0.000 2.288 194 c HN 1.000 nan 8.230 nan 0.000 0.507 195 E N 4.971 124.963 120.200 -0.346 0.000 2.256 195 E HA 0.727 5.077 4.350 -0.000 0.000 0.268 195 E C -1.065 175.419 176.600 -0.193 0.000 0.877 195 E CA -0.659 55.618 56.400 -0.206 0.000 0.757 195 E CB 1.733 31.355 29.700 -0.131 0.000 1.183 195 E HN 0.758 nan 8.360 nan 0.000 0.418 196 A N 2.676 125.401 122.820 -0.158 0.000 2.342 196 A HA 0.651 4.971 4.320 -0.000 0.000 0.323 196 A C -0.516 177.019 177.584 -0.081 0.000 1.125 196 A CA -0.690 51.264 52.037 -0.139 0.000 0.785 196 A CB 1.658 20.549 19.000 -0.181 0.000 1.221 196 A HN 0.579 nan 8.150 nan 0.000 0.463 197 T N 1.627 116.149 114.554 -0.053 0.000 2.797 197 T HA 0.631 4.981 4.350 -0.000 0.000 0.279 197 T C -0.838 173.880 174.700 0.031 0.000 0.991 197 T CA 0.015 62.107 62.100 -0.014 0.000 0.979 197 T CB 0.778 69.635 68.868 -0.018 0.000 0.943 197 T HN 0.797 nan 8.240 nan 0.000 0.444 198 H N 0.680 119.703 119.070 -0.077 0.000 3.046 198 H HA 0.394 4.950 4.556 -0.000 0.000 0.363 198 H C 0.765 176.075 175.328 -0.030 0.000 1.203 198 H CA -0.771 55.235 56.048 -0.071 0.000 1.169 198 H CB 1.518 31.216 29.762 -0.107 0.000 1.851 198 H HN 0.414 nan 8.280 nan 0.000 0.546 199 K N 0.818 120.898 120.400 -0.534 0.000 2.189 199 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 199 K C 1.412 177.976 176.600 -0.059 0.000 1.046 199 K CA 2.465 58.585 56.287 -0.278 0.000 0.928 199 K CB -0.577 31.724 32.500 -0.332 0.000 0.720 199 K HN 0.740 nan 8.250 nan 0.000 0.458 200 T N -2.300 112.345 114.554 0.151 0.000 3.155 200 T HA -0.002 4.348 4.350 -0.000 0.000 0.264 200 T C 0.489 175.253 174.700 0.106 0.000 1.160 200 T CA 0.452 62.668 62.100 0.194 0.000 1.075 200 T CB -0.570 68.476 68.868 0.296 0.000 0.921 200 T HN 0.246 nan 8.240 nan 0.000 0.533 201 S N -0.599 115.144 115.700 0.071 0.000 2.565 201 S HA 0.471 4.941 4.470 -0.000 0.000 0.269 201 S C 0.779 175.389 174.600 0.017 0.000 1.153 201 S CA -0.238 57.986 58.200 0.039 0.000 0.835 201 S CB 1.472 64.694 63.200 0.037 0.000 1.122 201 S HN 0.237 nan 8.310 nan 0.000 0.462 202 T N -0.239 114.320 114.554 0.009 0.000 2.770 202 T HA 0.124 4.474 4.350 -0.000 0.000 0.263 202 T C 0.986 175.684 174.700 -0.003 0.000 1.039 202 T CA 1.123 63.223 62.100 0.000 0.000 1.142 202 T CB -0.891 67.977 68.868 0.001 0.000 0.868 202 T HN 1.042 nan 8.240 nan 0.000 0.435 203 S N 2.410 118.109 115.700 -0.002 0.000 2.578 203 S HA 0.635 5.105 4.470 -0.000 0.000 0.283 203 S C -2.851 171.743 174.600 -0.010 0.000 1.195 203 S CA -1.701 56.494 58.200 -0.008 0.000 1.050 203 S CB 1.015 64.211 63.200 -0.007 0.000 1.012 203 S HN 0.138 nan 8.310 nan 0.000 0.511 204 P HA 0.242 nan 4.420 nan 0.000 0.270 204 P C -0.585 176.694 177.300 -0.035 0.000 1.227 204 P CA -0.450 62.632 63.100 -0.031 0.000 0.788 204 P CB 0.214 31.889 31.700 -0.042 0.000 0.926 205 I N 0.891 121.431 120.570 -0.050 0.000 2.330 205 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 205 I C -1.231 174.841 176.117 -0.075 0.000 1.001 205 I CA -0.460 60.808 61.300 -0.052 0.000 1.193 205 I CB 0.862 38.832 38.000 -0.050 0.000 1.345 205 I HN -0.081 nan 8.210 nan 0.000 0.461 206 V N 6.932 126.809 119.914 -0.062 0.000 2.435 206 V HA 0.590 4.710 4.120 -0.000 0.000 0.290 206 V C -0.060 175.996 176.094 -0.063 0.000 1.030 206 V CA -0.597 61.660 62.300 -0.072 0.000 0.881 206 V CB 1.396 33.188 31.823 -0.052 0.000 0.983 206 V HN 0.654 nan 8.190 nan 0.000 0.445 207 K N 2.469 122.822 120.400 -0.079 0.000 2.397 207 K HA 0.799 5.119 4.320 -0.000 0.000 0.253 207 K C -0.801 175.800 176.600 0.002 0.000 0.932 207 K CA -0.181 56.078 56.287 -0.047 0.000 0.795 207 K CB 2.170 34.624 32.500 -0.076 0.000 1.159 207 K HN 0.874 nan 8.250 nan 0.000 0.424 208 S N 1.640 117.381 115.700 0.067 0.000 2.685 208 S HA 0.826 5.296 4.470 -0.000 0.000 0.282 208 S C -1.353 173.431 174.600 0.306 0.000 1.159 208 S CA -1.031 57.259 58.200 0.150 0.000 0.833 208 S CB 1.072 64.306 63.200 0.056 0.000 1.151 208 S HN 0.511 nan 8.310 nan 0.000 0.485 209 F N -1.172 118.839 119.950 0.101 0.000 2.693 209 F HA 0.688 5.215 4.527 0.000 0.000 0.309 209 F C -1.908 173.991 175.800 0.166 0.000 1.129 209 F CA -0.972 57.092 58.000 0.107 0.000 0.948 209 F CB 0.885 39.940 39.000 0.091 0.000 1.315 209 F HN 0.392 nan 8.300 nan 0.000 0.447 210 N N 2.132 120.892 118.700 0.099 0.000 2.421 210 N HA 0.357 5.097 4.740 -0.000 0.000 0.285 210 N C 0.460 176.063 175.510 0.155 0.000 1.027 210 N CA -0.738 52.326 53.050 0.022 0.000 0.918 210 N CB 2.166 40.685 38.487 0.054 0.000 1.152 210 N HN 0.741 nan 8.380 nan 0.000 0.485 211 R N 0.959 121.521 120.500 0.103 0.000 2.189 211 R HA -0.072 4.268 4.340 -0.000 0.000 0.223 211 R C 0.978 177.353 176.300 0.125 0.000 1.092 211 R CA 0.774 56.985 56.100 0.185 0.000 0.989 211 R CB -0.219 30.110 30.300 0.049 0.000 0.876 211 R HN 0.562 nan 8.270 nan 0.000 0.457 212 N N 1.454 120.199 118.700 0.074 0.000 2.521 212 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 212 N C -0.725 174.829 175.510 0.073 0.000 1.146 212 N CA 0.477 53.560 53.050 0.056 0.000 0.893 212 N CB 0.182 38.685 38.487 0.026 0.000 0.975 212 N HN -0.053 nan 8.380 nan 0.000 0.451 213 E N -0.221 120.045 120.200 0.109 0.000 3.581 213 E HA -0.118 4.232 4.350 -0.000 0.000 0.182 213 E C -0.023 176.637 176.600 0.100 0.000 1.356 213 E CA -0.185 56.290 56.400 0.124 0.000 0.860 213 E CB -2.354 27.403 29.700 0.096 0.000 1.089 213 E HN 0.524 nan 8.360 nan 0.000 0.400 214 C N 0.000 119.371 119.300 0.119 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.072 59.018 0.089 0.000 1.963 214 C CB 0.000 27.804 27.740 0.106 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568