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 2qlk_1_A DATA FIRST_RESID 20 DATA SEQUENCE SINTLWTGIN PPPNCQIVEN TNTNDGKLTL VLVKNGGLVN GYVSLVGVSD DATA SEQUENCE TVNQMFTQKT ANIQLRLYFD SSGNLLTEES DLKIPLKNKS XXXXXXXXXS DATA SEQUENCE SKAFMPSTTA YPFNTTTRDS ENYIHGICYY MTSYDRSLFP LNISIMLNSR DATA SEQUENCE MISSNVAYAI QFEWNLNASE SPESNIATLT TSPFFFSYIT ED 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.581 174.600 -0.031 0.000 1.055 20 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 20 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 21 I N 1.543 122.093 120.570 -0.033 0.000 6.151 21 I HA -0.246 4.015 4.170 0.152 0.000 0.126 21 I C 0.046 176.195 176.117 0.054 0.000 1.812 21 I CA 1.081 62.377 61.300 -0.006 0.000 2.108 21 I CB -0.544 37.460 38.000 0.008 0.000 3.427 21 I HN 0.765 nan 8.210 nan 0.000 0.191 22 N N 0.944 119.673 118.700 0.049 0.000 2.635 22 N HA 0.151 4.982 4.740 0.152 0.000 0.307 22 N C -0.211 175.483 175.510 0.305 0.000 1.433 22 N CA 0.240 53.372 53.050 0.137 0.000 0.973 22 N CB 0.913 39.374 38.487 -0.042 0.000 1.304 22 N HN 0.372 nan 8.380 nan 0.000 0.507 23 T N 0.225 114.925 114.554 0.244 0.000 3.011 23 T HA 0.406 4.847 4.350 0.152 0.000 0.303 23 T C -1.723 172.771 174.700 -0.344 0.000 0.997 23 T CA -0.668 61.432 62.100 0.000 0.000 1.007 23 T CB 0.998 69.694 68.868 -0.288 0.000 1.017 23 T HN 0.162 nan 8.240 nan 0.000 0.443 24 L N 8.262 129.115 121.223 -0.616 0.000 2.305 24 L HA 0.946 5.377 4.340 0.152 0.000 0.284 24 L C -1.195 175.663 176.870 -0.020 0.000 1.013 24 L CA -0.184 54.312 54.840 -0.573 0.000 0.819 24 L CB 0.776 42.106 42.059 -1.214 0.000 1.227 24 L HN 0.802 nan 8.230 nan 0.000 0.417 25 W N 2.483 123.709 121.300 -0.124 0.000 2.961 25 W HA 0.454 5.202 4.660 0.147 0.000 0.368 25 W C 0.089 176.610 176.519 0.002 0.000 1.213 25 W CA -0.467 56.861 57.345 -0.027 0.000 1.173 25 W CB 0.200 29.643 29.460 -0.028 0.000 1.487 25 W HN 0.479 nan 8.180 nan 0.000 0.585 26 T N -0.710 113.847 114.554 0.006 0.000 3.129 26 T HA 0.443 4.884 4.350 0.152 0.000 0.251 26 T C 0.912 175.297 174.700 -0.525 0.000 1.117 26 T CA 0.765 62.761 62.100 -0.174 0.000 1.034 26 T CB -0.786 68.041 68.868 -0.069 0.000 0.968 26 T HN 1.958 nan 8.240 nan 0.000 0.526 27 G N 0.870 108.894 108.800 -1.294 0.000 2.721 27 G HA2 -0.130 3.921 3.960 0.152 0.000 0.686 27 G HA3 -0.130 3.921 3.960 0.152 0.000 0.686 27 G C 0.260 174.519 174.900 -1.067 0.000 1.236 27 G CA -0.461 43.676 45.100 -1.605 0.000 0.786 27 G HN 0.292 nan 8.290 nan 0.000 0.616 28 I N 0.672 120.666 120.570 -0.960 0.000 2.082 28 I HA -0.191 4.070 4.170 0.152 0.000 0.221 28 I C 1.789 177.771 176.117 -0.225 0.000 1.010 28 I CA 1.780 62.845 61.300 -0.392 0.000 1.322 28 I CB -0.199 37.695 38.000 -0.176 0.000 1.044 28 I HN 0.602 nan 8.210 nan 0.000 0.384 29 N N 2.320 120.922 118.700 -0.164 0.000 3.034 29 N HA 0.173 5.004 4.740 0.152 0.000 0.265 29 N C -2.236 173.202 175.510 -0.119 0.000 1.166 29 N CA -1.325 51.662 53.050 -0.106 0.000 1.081 29 N CB 0.027 38.474 38.487 -0.066 0.000 1.378 29 N HN 0.175 nan 8.380 nan 0.000 0.520 30 P HA 0.303 nan 4.420 nan 0.000 0.272 30 P C -2.697 174.554 177.300 -0.082 0.000 1.240 30 P CA -0.822 62.205 63.100 -0.123 0.000 0.791 30 P CB 0.446 32.067 31.700 -0.131 0.000 0.978 31 P HA 0.315 nan 4.420 nan 0.000 0.279 31 P C -2.638 174.632 177.300 -0.051 0.000 1.282 31 P CA -2.090 60.978 63.100 -0.054 0.000 0.788 31 P CB -1.138 30.534 31.700 -0.046 0.000 1.139 32 P HA -0.008 nan 4.420 nan 0.000 0.261 32 P C 0.250 177.526 177.300 -0.039 0.000 1.183 32 P CA 0.738 63.810 63.100 -0.045 0.000 0.761 32 P CB -0.226 31.449 31.700 -0.042 0.000 0.785 33 N N 1.489 120.166 118.700 -0.037 0.000 2.118 33 N HA 0.067 4.899 4.740 0.152 0.000 0.226 33 N C -0.402 175.099 175.510 -0.016 0.000 1.305 33 N CA -0.153 52.881 53.050 -0.027 0.000 0.890 33 N CB -0.365 38.105 38.487 -0.030 0.000 1.118 33 N HN 0.381 nan 8.380 nan 0.000 0.511 34 C N -1.284 118.004 119.300 -0.020 0.000 3.154 34 C HA 0.723 5.274 4.460 0.152 0.000 0.312 34 C C -1.317 173.664 174.990 -0.015 0.000 1.349 34 C CA -0.951 58.062 59.018 -0.007 0.000 1.518 34 C CB 1.481 29.225 27.740 0.006 0.000 1.934 34 C HN 0.238 nan 8.230 nan 0.000 0.462 35 Q N 0.736 120.534 119.800 -0.003 0.000 2.339 35 Q HA 0.482 4.913 4.340 0.152 0.000 0.268 35 Q C 0.093 176.091 176.000 -0.003 0.000 1.027 35 Q CA -0.356 55.442 55.803 -0.008 0.000 0.759 35 Q CB 2.192 30.929 28.738 -0.000 0.000 1.244 35 Q HN 0.730 nan 8.270 nan 0.000 0.464 36 I N 0.754 121.310 120.570 -0.023 0.000 2.494 36 I HA -0.023 4.238 4.170 0.152 0.000 0.250 36 I C 0.511 176.618 176.117 -0.017 0.000 1.112 36 I CA 0.532 61.818 61.300 -0.024 0.000 1.438 36 I CB 0.664 38.622 38.000 -0.071 0.000 1.111 36 I HN 0.287 nan 8.210 nan 0.000 0.431 37 V N 3.478 123.376 119.914 -0.027 0.000 2.461 37 V HA 0.041 4.252 4.120 0.152 0.000 0.275 37 V C 0.289 176.378 176.094 -0.008 0.000 1.047 37 V CA -0.711 61.576 62.300 -0.021 0.000 0.955 37 V CB 0.714 32.518 31.823 -0.031 0.000 0.988 37 V HN 0.340 nan 8.190 nan 0.000 0.471 38 E N 4.586 124.787 120.200 0.001 0.000 2.415 38 E HA 0.077 4.518 4.350 0.152 0.000 0.262 38 E C -0.089 176.512 176.600 0.002 0.000 1.038 38 E CA -0.270 56.134 56.400 0.007 0.000 0.921 38 E CB 0.017 29.725 29.700 0.013 0.000 0.950 38 E HN 0.722 nan 8.360 nan 0.000 0.438 39 N N 0.476 119.179 118.700 0.004 0.000 2.610 39 N HA -0.177 4.654 4.740 0.152 0.000 0.271 39 N C -1.314 174.193 175.510 -0.005 0.000 1.146 39 N CA 0.882 53.932 53.050 0.000 0.000 0.711 39 N CB -0.680 37.807 38.487 -0.000 0.000 0.883 39 N HN 0.621 nan 8.380 nan 0.000 0.548 40 T N -0.163 114.388 114.554 -0.006 0.000 3.318 40 T HA 0.191 4.632 4.350 0.152 0.000 0.304 40 T C 0.661 175.355 174.700 -0.010 0.000 1.051 40 T CA -0.551 61.542 62.100 -0.011 0.000 1.546 40 T CB 0.053 68.910 68.868 -0.017 0.000 0.875 40 T HN 0.433 nan 8.240 nan 0.000 0.578 41 N N 1.622 120.318 118.700 -0.008 0.000 2.310 41 N HA -0.140 4.691 4.740 0.152 0.000 0.193 41 N C 0.720 176.225 175.510 -0.010 0.000 1.001 41 N CA 1.644 54.690 53.050 -0.007 0.000 0.890 41 N CB 0.173 38.656 38.487 -0.007 0.000 0.972 41 N HN 0.722 nan 8.380 nan 0.000 0.445 42 T N -1.873 112.673 114.554 -0.014 0.000 2.867 42 T HA 0.283 4.724 4.350 0.152 0.000 0.282 42 T C -0.453 174.234 174.700 -0.021 0.000 1.000 42 T CA -0.888 61.202 62.100 -0.017 0.000 1.042 42 T CB 1.285 70.141 68.868 -0.020 0.000 0.973 42 T HN 0.053 nan 8.240 nan 0.000 0.465 43 N N 2.392 121.078 118.700 -0.023 0.000 2.468 43 N HA 0.175 5.006 4.740 0.152 0.000 0.265 43 N C -0.103 175.384 175.510 -0.038 0.000 1.199 43 N CA -0.467 52.567 53.050 -0.027 0.000 0.928 43 N CB 0.533 39.004 38.487 -0.026 0.000 1.059 43 N HN 0.768 nan 8.380 nan 0.000 0.467 44 D N 0.539 120.911 120.400 -0.046 0.000 2.440 44 D HA 0.182 4.913 4.640 0.152 0.000 0.216 44 D C 0.348 176.599 176.300 -0.082 0.000 1.150 44 D CA -0.419 53.544 54.000 -0.062 0.000 0.832 44 D CB 0.429 41.190 40.800 -0.064 0.000 0.992 44 D HN 0.468 nan 8.370 nan 0.000 0.502 45 G N -0.421 108.333 108.800 -0.077 0.000 2.690 45 G HA2 0.553 4.605 3.960 0.152 0.000 0.293 45 G HA3 0.553 4.605 3.960 0.152 0.000 0.293 45 G C -1.396 173.455 174.900 -0.082 0.000 1.399 45 G CA -1.106 43.935 45.100 -0.099 0.000 0.890 45 G HN -0.037 nan 8.290 nan 0.000 0.485 46 K N 0.776 121.120 120.400 -0.093 0.000 2.449 46 K HA 0.391 4.803 4.320 0.152 0.000 0.257 46 K C -1.120 175.436 176.600 -0.074 0.000 0.989 46 K CA -0.602 55.642 56.287 -0.073 0.000 0.916 46 K CB 2.190 34.650 32.500 -0.066 0.000 1.136 46 K HN 0.298 nan 8.250 nan 0.000 0.439 47 L N 2.325 123.517 121.223 -0.052 0.000 2.275 47 L HA 0.341 4.772 4.340 0.152 0.000 0.288 47 L C -0.734 176.139 176.870 0.004 0.000 1.046 47 L CA 0.324 55.145 54.840 -0.032 0.000 0.805 47 L CB 1.551 43.603 42.059 -0.011 0.000 1.193 47 L HN 0.434 nan 8.230 nan 0.000 0.426 48 T N 6.802 121.385 114.554 0.048 0.000 2.770 48 T HA 0.541 4.982 4.350 0.152 0.000 0.297 48 T C -0.899 173.925 174.700 0.207 0.000 0.997 48 T CA -0.135 62.029 62.100 0.107 0.000 0.949 48 T CB 0.658 69.623 68.868 0.163 0.000 0.941 48 T HN 0.475 nan 8.240 nan 0.000 0.457 49 L N 5.396 126.742 121.223 0.204 0.000 2.381 49 L HA 0.770 5.202 4.340 0.152 0.000 0.274 49 L C -1.324 175.750 176.870 0.340 0.000 0.988 49 L CA -0.619 54.396 54.840 0.292 0.000 0.824 49 L CB 1.703 43.917 42.059 0.258 0.000 1.263 49 L HN 0.394 nan 8.230 nan 0.000 0.410 50 V N 6.415 126.551 119.914 0.369 0.000 2.483 50 V HA 0.504 4.715 4.120 0.152 0.000 0.297 50 V C -0.395 175.820 176.094 0.202 0.000 1.027 50 V CA -0.491 61.986 62.300 0.294 0.000 0.855 50 V CB 1.581 33.514 31.823 0.184 0.000 0.995 50 V HN 0.613 nan 8.190 nan 0.000 0.424 51 L N 5.393 126.714 121.223 0.163 0.000 2.325 51 L HA 0.691 5.122 4.340 0.152 0.000 0.281 51 L C -0.740 176.232 176.870 0.171 0.000 1.004 51 L CA -0.724 54.203 54.840 0.146 0.000 0.823 51 L CB 2.030 44.233 42.059 0.241 0.000 1.236 51 L HN 0.357 nan 8.230 nan 0.000 0.415 52 V N 2.897 122.859 119.914 0.079 0.000 2.448 52 V HA 0.306 4.518 4.120 0.152 0.000 0.295 52 V C 0.030 176.093 176.094 -0.052 0.000 1.025 52 V CA -0.857 61.482 62.300 0.066 0.000 0.859 52 V CB 1.977 33.761 31.823 -0.065 0.000 0.988 52 V HN 0.591 nan 8.190 nan 0.000 0.431 53 K N 4.023 124.334 120.400 -0.148 0.000 2.322 53 K HA 0.317 4.728 4.320 0.152 0.000 0.283 53 K C -0.155 176.303 176.600 -0.238 0.000 1.042 53 K CA 0.392 56.441 56.287 -0.397 0.000 0.958 53 K CB 0.296 32.363 32.500 -0.723 0.000 0.984 53 K HN 0.662 nan 8.250 nan 0.000 0.473 54 N N 3.419 121.991 118.700 -0.214 0.000 2.751 54 N HA 0.269 5.100 4.740 0.152 0.000 0.234 54 N C -0.398 175.029 175.510 -0.138 0.000 1.403 54 N CA 0.725 53.681 53.050 -0.156 0.000 0.747 54 N CB 0.467 38.870 38.487 -0.141 0.000 1.326 54 N HN 0.827 nan 8.380 nan 0.000 0.532 55 G N 1.419 110.138 108.800 -0.134 0.000 2.527 55 G HA2 -0.273 3.778 3.960 0.152 0.000 0.268 55 G HA3 -0.273 3.778 3.960 0.152 0.000 0.268 55 G C 0.888 175.723 174.900 -0.109 0.000 1.175 55 G CA 0.071 45.107 45.100 -0.107 0.000 0.962 55 G HN 0.816 nan 8.290 nan 0.000 0.560 56 G N -0.632 108.120 108.800 -0.079 0.000 2.848 56 G HA2 0.417 4.468 3.960 0.152 0.000 0.208 56 G HA3 0.417 4.468 3.960 0.152 0.000 0.208 56 G C 0.216 175.080 174.900 -0.059 0.000 1.152 56 G CA 1.217 46.280 45.100 -0.063 0.000 0.789 56 G HN 0.649 nan 8.290 nan 0.000 0.531 57 L N 0.346 121.512 121.223 -0.095 0.000 2.362 57 L HA 0.542 4.973 4.340 0.152 0.000 0.271 57 L C -0.384 176.353 176.870 -0.222 0.000 1.002 57 L CA -1.130 53.638 54.840 -0.120 0.000 0.818 57 L CB 2.419 44.419 42.059 -0.098 0.000 1.298 57 L HN -0.184 nan 8.230 nan 0.000 0.420 58 V N 3.130 122.823 119.914 -0.368 0.000 2.427 58 V HA 0.441 4.653 4.120 0.152 0.000 0.286 58 V C -0.264 175.546 176.094 -0.472 0.000 1.034 58 V CA -0.786 61.221 62.300 -0.488 0.000 0.893 58 V CB 1.555 32.859 31.823 -0.865 0.000 0.982 58 V HN 0.666 nan 8.190 nan 0.000 0.452 59 N N 3.354 121.853 118.700 -0.334 0.000 2.426 59 N HA 0.608 5.439 4.740 0.152 0.000 0.257 59 N C 0.137 175.414 175.510 -0.389 0.000 1.002 59 N CA 0.091 52.947 53.050 -0.324 0.000 0.942 59 N CB 1.827 40.187 38.487 -0.211 0.000 1.112 59 N HN 0.882 nan 8.380 nan 0.000 0.499 60 G N 0.622 108.989 108.800 -0.722 0.000 2.473 60 G HA2 0.527 4.578 3.960 0.152 0.000 0.321 60 G HA3 0.527 4.578 3.960 0.152 0.000 0.321 60 G C -1.850 172.801 174.900 -0.414 0.000 1.200 60 G CA -0.269 44.317 45.100 -0.857 0.000 0.963 60 G HN 0.406 nan 8.290 nan 0.000 0.483 61 Y N 0.500 120.764 120.300 -0.059 0.000 2.396 61 Y HA 0.612 5.256 4.550 0.157 0.000 0.332 61 Y C -1.517 174.600 175.900 0.363 0.000 1.034 61 Y CA -1.231 57.020 58.100 0.252 0.000 1.057 61 Y CB 2.095 40.693 38.460 0.231 0.000 1.220 61 Y HN 0.624 nan 8.280 nan 0.000 0.440 62 V N 6.419 126.549 119.914 0.360 0.000 2.733 62 V HA 0.858 5.069 4.120 0.152 0.000 0.306 62 V C -1.569 174.617 176.094 0.154 0.000 1.084 62 V CA 0.239 62.717 62.300 0.297 0.000 0.905 62 V CB 1.884 33.813 31.823 0.176 0.000 1.010 62 V HN 1.030 nan 8.190 nan 0.000 0.424 63 S N 6.583 122.380 115.700 0.163 0.000 2.556 63 S HA 0.869 5.431 4.470 0.152 0.000 0.271 63 S C -1.571 173.026 174.600 -0.006 0.000 1.135 63 S CA -0.770 57.482 58.200 0.085 0.000 0.858 63 S CB 1.972 65.222 63.200 0.083 0.000 1.114 63 S HN 1.126 nan 8.310 nan 0.000 0.468 64 L N 1.829 122.948 121.223 -0.173 0.000 2.381 64 L HA 0.870 5.302 4.340 0.152 0.000 0.268 64 L C -1.516 175.220 176.870 -0.223 0.000 0.997 64 L CA -0.601 54.064 54.840 -0.291 0.000 0.818 64 L CB 2.034 43.676 42.059 -0.696 0.000 1.310 64 L HN 0.746 nan 8.230 nan 0.000 0.416 65 V N 3.482 123.292 119.914 -0.174 0.000 2.588 65 V HA 0.759 4.970 4.120 0.152 0.000 0.304 65 V C 0.373 176.371 176.094 -0.161 0.000 1.042 65 V CA -0.449 61.770 62.300 -0.136 0.000 0.877 65 V CB 1.665 33.443 31.823 -0.075 0.000 0.996 65 V HN 0.920 nan 8.190 nan 0.000 0.425 66 G N 1.720 110.412 108.800 -0.181 0.000 2.377 66 G HA2 0.504 4.555 3.960 0.152 0.000 0.299 66 G HA3 0.504 4.555 3.960 0.152 0.000 0.299 66 G C 0.710 175.532 174.900 -0.130 0.000 1.150 66 G CA 0.249 45.238 45.100 -0.186 0.000 0.847 66 G HN 0.966 nan 8.290 nan 0.000 0.501 67 V N -0.199 119.648 119.914 -0.111 0.000 3.013 67 V HA 0.252 4.463 4.120 0.152 0.000 0.238 67 V C 1.380 177.428 176.094 -0.076 0.000 1.161 67 V CA 1.191 63.442 62.300 -0.082 0.000 1.170 67 V CB -0.378 31.405 31.823 -0.067 0.000 0.917 67 V HN 0.812 nan 8.190 nan 0.000 0.478 68 S N 1.008 116.660 115.700 -0.081 0.000 2.585 68 S HA 0.156 4.717 4.470 0.152 0.000 0.273 68 S C 0.581 175.135 174.600 -0.077 0.000 1.339 68 S CA 0.505 58.663 58.200 -0.070 0.000 1.028 68 S CB 0.953 64.115 63.200 -0.065 0.000 0.906 68 S HN 0.453 nan 8.310 nan 0.000 0.528 69 D N 1.790 122.154 120.400 -0.060 0.000 2.158 69 D HA -0.065 4.666 4.640 0.152 0.000 0.197 69 D C 1.820 178.079 176.300 -0.069 0.000 0.995 69 D CA 1.962 55.928 54.000 -0.057 0.000 0.846 69 D CB -0.532 40.243 40.800 -0.040 0.000 0.941 69 D HN 0.704 nan 8.370 nan 0.000 0.456 70 T N -0.248 114.264 114.554 -0.069 0.000 2.701 70 T HA -0.095 4.346 4.350 0.152 0.000 0.263 70 T C 2.214 176.847 174.700 -0.111 0.000 1.040 70 T CA 0.762 62.817 62.100 -0.075 0.000 1.147 70 T CB -0.447 68.384 68.868 -0.061 0.000 0.865 70 T HN -0.026 nan 8.240 nan 0.000 0.426 71 V N 2.750 122.585 119.914 -0.131 0.000 2.255 71 V HA -0.150 4.061 4.120 0.152 0.000 0.247 71 V C 1.826 177.763 176.094 -0.262 0.000 1.051 71 V CA 1.443 63.626 62.300 -0.196 0.000 1.018 71 V CB -0.597 31.111 31.823 -0.191 0.000 0.641 71 V HN 0.483 nan 8.190 nan 0.000 0.445 72 N N 0.079 118.656 118.700 -0.205 0.000 2.535 72 N HA -0.068 4.763 4.740 0.152 0.000 0.203 72 N C 1.340 176.751 175.510 -0.164 0.000 1.301 72 N CA 0.514 53.440 53.050 -0.207 0.000 0.859 72 N CB 0.186 38.593 38.487 -0.133 0.000 1.055 72 N HN 0.671 nan 8.380 nan 0.000 0.457 73 Q N -0.672 119.030 119.800 -0.163 0.000 2.157 73 Q HA 0.283 4.714 4.340 0.152 0.000 0.235 73 Q C 1.455 177.396 176.000 -0.099 0.000 0.803 73 Q CA -0.136 55.608 55.803 -0.098 0.000 0.967 73 Q CB 0.429 29.129 28.738 -0.064 0.000 1.150 73 Q HN 0.158 nan 8.270 nan 0.000 0.482 74 M N -0.173 119.318 119.600 -0.181 0.000 2.267 74 M HA -0.077 4.494 4.480 0.152 0.000 0.263 74 M C 0.229 176.570 176.300 0.068 0.000 1.063 74 M CA 1.117 56.345 55.300 -0.120 0.000 1.090 74 M CB 0.099 32.556 32.600 -0.237 0.000 1.392 74 M HN 0.155 nan 8.290 nan 0.000 0.422 75 F N 0.190 119.995 119.950 -0.241 0.000 2.676 75 F HA 0.090 4.706 4.527 0.149 0.000 0.300 75 F C 2.143 177.819 175.800 -0.207 0.000 1.160 75 F CA 0.390 58.203 58.000 -0.312 0.000 1.401 75 F CB -1.650 36.995 39.000 -0.591 0.000 1.037 75 F HN 0.201 nan 8.300 nan 0.000 0.522 76 T N -3.021 111.562 114.554 0.047 0.000 3.081 76 T HA 0.066 4.508 4.350 0.152 0.000 0.250 76 T C 0.624 175.335 174.700 0.018 0.000 1.100 76 T CA -0.175 61.941 62.100 0.028 0.000 1.038 76 T CB -0.103 68.778 68.868 0.022 0.000 0.962 76 T HN 0.376 nan 8.240 nan 0.000 0.516 77 Q N 1.416 121.226 119.800 0.018 0.000 2.257 77 Q HA 0.432 4.863 4.340 0.152 0.000 0.262 77 Q C 0.479 176.475 176.000 -0.008 0.000 0.997 77 Q CA -1.054 54.757 55.803 0.013 0.000 0.873 77 Q CB 1.787 30.537 28.738 0.020 0.000 1.312 77 Q HN 0.341 nan 8.270 nan 0.000 0.450 78 K N -0.037 120.366 120.400 0.004 0.000 2.365 78 K HA 0.017 4.428 4.320 0.152 0.000 0.199 78 K C 0.399 176.996 176.600 -0.005 0.000 1.045 78 K CA 0.869 57.160 56.287 0.007 0.000 0.962 78 K CB 0.245 32.766 32.500 0.034 0.000 0.759 78 K HN 0.474 nan 8.250 nan 0.000 0.469 79 T N -0.310 114.244 114.554 0.001 0.000 2.893 79 T HA 0.682 5.123 4.350 0.152 0.000 0.293 79 T C -1.828 172.889 174.700 0.028 0.000 1.027 79 T CA -0.417 61.687 62.100 0.006 0.000 0.988 79 T CB 1.807 70.682 68.868 0.012 0.000 1.043 79 T HN 0.352 nan 8.240 nan 0.000 0.461 80 A N 3.447 126.294 122.820 0.046 0.000 2.608 80 A HA 0.761 5.172 4.320 0.152 0.000 0.292 80 A C -1.457 176.188 177.584 0.102 0.000 1.066 80 A CA -0.903 51.190 52.037 0.093 0.000 0.676 80 A CB 1.599 20.718 19.000 0.199 0.000 1.277 80 A HN 0.848 nan 8.150 nan 0.000 0.413 81 N N -0.085 118.674 118.700 0.097 0.000 2.369 81 N HA 0.715 5.546 4.740 0.152 0.000 0.287 81 N C -1.727 173.850 175.510 0.113 0.000 1.067 81 N CA -0.326 52.788 53.050 0.107 0.000 0.888 81 N CB 1.290 39.819 38.487 0.070 0.000 1.616 81 N HN 0.595 nan 8.380 nan 0.000 0.482 82 I N 1.800 122.478 120.570 0.179 0.000 2.533 82 I HA 0.366 4.628 4.170 0.152 0.000 0.290 82 I C -0.809 175.477 176.117 0.282 0.000 1.056 82 I CA -0.636 60.776 61.300 0.187 0.000 1.057 82 I CB 2.177 40.270 38.000 0.156 0.000 1.240 82 I HN 0.483 nan 8.210 nan 0.000 0.423 83 Q N 5.704 125.626 119.800 0.204 0.000 2.347 83 Q HA 0.614 5.045 4.340 0.152 0.000 0.271 83 Q C -2.066 174.048 176.000 0.190 0.000 1.064 83 Q CA -0.778 55.136 55.803 0.185 0.000 0.800 83 Q CB 2.509 31.306 28.738 0.099 0.000 1.304 83 Q HN 0.432 nan 8.270 nan 0.000 0.438 84 L N 3.718 125.075 121.223 0.224 0.000 2.441 84 L HA 0.532 4.963 4.340 0.152 0.000 0.270 84 L C -1.033 175.901 176.870 0.107 0.000 0.973 84 L CA -0.130 54.834 54.840 0.206 0.000 0.842 84 L CB 1.807 44.078 42.059 0.353 0.000 1.239 84 L HN 0.669 nan 8.230 nan 0.000 0.406 85 R N 4.674 125.154 120.500 -0.035 0.000 2.393 85 R HA 0.757 5.189 4.340 0.152 0.000 0.310 85 R C -1.048 175.019 176.300 -0.389 0.000 0.968 85 R CA -0.642 55.291 56.100 -0.277 0.000 0.867 85 R CB 1.773 31.831 30.300 -0.404 0.000 1.124 85 R HN 0.428 nan 8.270 nan 0.000 0.450 86 L N 4.208 125.173 121.223 -0.431 0.000 2.313 86 L HA 0.488 4.920 4.340 0.152 0.000 0.283 86 L C -1.054 175.471 176.870 -0.576 0.000 1.013 86 L CA -0.915 53.677 54.840 -0.412 0.000 0.816 86 L CB 0.889 42.881 42.059 -0.111 0.000 1.236 86 L HN 0.522 nan 8.230 nan 0.000 0.419 87 Y N 2.505 122.610 120.300 -0.326 0.000 2.393 87 Y HA 0.590 5.233 4.550 0.155 0.000 0.341 87 Y C -0.330 175.355 175.900 -0.359 0.000 0.988 87 Y CA -0.701 57.303 58.100 -0.160 0.000 1.078 87 Y CB 1.825 40.255 38.460 -0.050 0.000 1.203 87 Y HN 0.275 nan 8.280 nan 0.000 0.453 88 F N 1.205 121.354 119.950 0.331 0.000 2.561 88 F HA 0.418 5.036 4.527 0.151 0.000 0.321 88 F C -0.028 175.933 175.800 0.268 0.000 1.065 88 F CA -1.204 56.973 58.000 0.294 0.000 0.934 88 F CB 1.478 40.690 39.000 0.353 0.000 1.215 88 F HN 0.507 nan 8.300 nan 0.000 0.471 89 D N -1.004 119.644 120.400 0.414 0.000 2.466 89 D HA 0.206 4.937 4.640 0.152 0.000 0.262 89 D C 1.153 177.646 176.300 0.321 0.000 1.177 89 D CA -0.500 53.656 54.000 0.260 0.000 1.035 89 D CB 0.632 41.535 40.800 0.172 0.000 1.105 89 D HN 0.357 nan 8.370 nan 0.000 0.551 90 S N -0.851 114.963 115.700 0.191 0.000 2.402 90 S HA -0.237 4.324 4.470 0.152 0.000 0.233 90 S C 1.848 176.623 174.600 0.292 0.000 1.030 90 S CA 1.756 60.081 58.200 0.209 0.000 1.003 90 S CB -0.661 62.600 63.200 0.102 0.000 0.813 90 S HN 0.487 nan 8.310 nan 0.000 0.477 91 S N -0.591 115.248 115.700 0.232 0.000 2.461 91 S HA 0.232 4.793 4.470 0.152 0.000 0.228 91 S C 1.234 175.966 174.600 0.219 0.000 1.005 91 S CA 1.321 59.639 58.200 0.197 0.000 0.942 91 S CB -0.406 62.885 63.200 0.152 0.000 0.776 91 S HN 1.228 nan 8.310 nan 0.000 0.514 92 G N 0.926 109.905 108.800 0.298 0.000 2.135 92 G HA2 -0.180 3.871 3.960 0.152 0.000 0.183 92 G HA3 -0.180 3.871 3.960 0.152 0.000 0.183 92 G C -0.520 174.596 174.900 0.360 0.000 1.004 92 G CA -0.191 45.061 45.100 0.255 0.000 0.677 92 G HN 0.582 nan 8.290 nan 0.000 0.512 93 N N -0.065 118.864 118.700 0.382 0.000 2.456 93 N HA 0.580 5.411 4.740 0.152 0.000 0.288 93 N C 0.002 175.723 175.510 0.351 0.000 1.059 93 N CA -0.780 52.470 53.050 0.333 0.000 0.946 93 N CB 1.937 40.542 38.487 0.197 0.000 1.150 93 N HN 0.241 nan 8.380 nan 0.000 0.479 94 L N 2.676 124.042 121.223 0.238 0.000 2.513 94 L HA 0.118 4.549 4.340 0.152 0.000 0.272 94 L C -0.701 176.141 176.870 -0.047 0.000 1.187 94 L CA 0.358 55.132 54.840 -0.110 0.000 0.895 94 L CB 0.009 42.005 42.059 -0.105 0.000 1.147 94 L HN 0.526 nan 8.230 nan 0.000 0.483 95 L N 6.321 127.497 121.223 -0.078 0.000 2.375 95 L HA 0.122 4.554 4.340 0.152 0.000 0.276 95 L C 1.573 178.443 176.870 -0.000 0.000 1.162 95 L CA 0.081 54.923 54.840 0.004 0.000 0.991 95 L CB -0.102 41.983 42.059 0.043 0.000 1.315 95 L HN 0.915 nan 8.230 nan 0.000 0.431 96 T N -2.276 112.277 114.554 -0.003 0.000 2.803 96 T HA -0.208 4.233 4.350 0.152 0.000 0.269 96 T C 1.324 176.035 174.700 0.019 0.000 1.052 96 T CA 1.280 63.381 62.100 0.002 0.000 1.136 96 T CB -0.024 68.846 68.868 0.004 0.000 0.864 96 T HN 0.547 nan 8.240 nan 0.000 0.467 97 E N 1.182 121.395 120.200 0.022 0.000 2.106 97 E HA -0.092 4.349 4.350 0.152 0.000 0.192 97 E C 2.306 178.929 176.600 0.040 0.000 0.984 97 E CA 1.350 57.764 56.400 0.023 0.000 0.806 97 E CB -0.057 29.651 29.700 0.013 0.000 0.750 97 E HN 0.722 nan 8.360 nan 0.000 0.458 98 E N 0.174 120.412 120.200 0.063 0.000 2.340 98 E HA 0.071 4.513 4.350 0.152 0.000 0.194 98 E C 0.232 176.990 176.600 0.263 0.000 0.996 98 E CA -0.036 56.433 56.400 0.114 0.000 0.869 98 E CB 0.551 30.272 29.700 0.036 0.000 0.835 98 E HN -0.054 nan 8.360 nan 0.000 0.493 99 S N 1.086 116.899 115.700 0.189 0.000 2.632 99 S HA 0.066 4.627 4.470 0.152 0.000 0.271 99 S C 0.415 175.036 174.600 0.034 0.000 1.260 99 S CA -0.643 57.603 58.200 0.076 0.000 1.010 99 S CB 0.948 64.114 63.200 -0.056 0.000 0.965 99 S HN 0.096 nan 8.310 nan 0.000 0.534 100 D N 0.299 120.701 120.400 0.003 0.000 2.277 100 D HA 0.014 4.745 4.640 0.152 0.000 0.208 100 D C 0.367 176.678 176.300 0.018 0.000 0.962 100 D CA 0.414 54.428 54.000 0.023 0.000 0.865 100 D CB -0.054 40.767 40.800 0.036 0.000 0.939 100 D HN 0.199 nan 8.370 nan 0.000 0.510 101 L N 1.721 122.949 121.223 0.010 0.000 2.281 101 L HA 0.126 4.558 4.340 0.152 0.000 0.285 101 L C 0.743 177.613 176.870 0.000 0.000 1.074 101 L CA 0.006 54.855 54.840 0.015 0.000 0.817 101 L CB 0.834 42.912 42.059 0.031 0.000 1.168 101 L HN -0.369 nan 8.230 nan 0.000 0.434 102 K N 5.806 126.207 120.400 0.002 0.000 2.374 102 K HA 0.364 4.775 4.320 0.152 0.000 0.196 102 K C -0.323 176.277 176.600 -0.000 0.000 1.023 102 K CA 0.343 56.630 56.287 0.000 0.000 1.103 102 K CB 0.101 32.601 32.500 -0.001 0.000 0.848 102 K HN 0.537 nan 8.250 nan 0.000 0.528 103 I N 3.390 123.960 120.570 0.001 0.000 2.436 103 I HA 0.201 4.462 4.170 0.152 0.000 0.289 103 I C -2.276 173.850 176.117 0.015 0.000 1.010 103 I CA -2.445 58.856 61.300 0.001 0.000 1.098 103 I CB 2.403 40.395 38.000 -0.012 0.000 1.266 103 I HN -0.159 nan 8.210 nan 0.000 0.434 104 P HA 0.126 nan 4.420 nan 0.000 0.270 104 P C -0.629 176.708 177.300 0.062 0.000 1.223 104 P CA -0.137 62.994 63.100 0.051 0.000 0.785 104 P CB 0.865 32.598 31.700 0.055 0.000 0.923 105 L N 1.280 122.566 121.223 0.106 0.000 2.466 105 L HA 0.347 4.779 4.340 0.152 0.000 0.257 105 L C 1.329 178.256 176.870 0.095 0.000 1.189 105 L CA -0.184 54.723 54.840 0.111 0.000 0.813 105 L CB 0.052 42.208 42.059 0.161 0.000 1.118 105 L HN 0.552 nan 8.230 nan 0.000 0.471 106 K N -0.067 120.414 120.400 0.134 0.000 1.956 106 K HA 0.590 5.001 4.320 0.152 0.000 0.245 106 K C -1.145 175.579 176.600 0.206 0.000 1.015 106 K CA -1.012 55.366 56.287 0.150 0.000 0.864 106 K CB 1.021 33.606 32.500 0.141 0.000 1.570 106 K HN 0.376 nan 8.250 nan 0.000 0.577 107 N N -0.703 118.119 118.700 0.204 0.000 2.761 107 N HA 0.307 5.138 4.740 0.152 0.000 0.283 107 N C -1.905 173.703 175.510 0.162 0.000 1.377 107 N CA -1.035 52.065 53.050 0.082 0.000 0.791 107 N CB 1.562 40.061 38.487 0.020 0.000 1.540 107 N HN 0.578 nan 8.380 nan 0.000 0.539 108 K N -0.899 119.459 120.400 -0.070 0.000 2.123 108 K HA 0.821 5.232 4.320 0.152 0.000 0.259 108 K C -0.688 175.919 176.600 0.012 0.000 0.960 108 K CA -0.397 55.864 56.287 -0.043 0.000 0.872 108 K CB 1.690 33.962 32.500 -0.379 0.000 1.079 108 K HN 0.394 nan 8.250 nan 0.000 0.440 120 S N 1.924 117.759 115.700 0.225 0.000 2.400 120 S HA -0.157 4.404 4.470 0.152 0.000 0.232 120 S C 2.003 176.724 174.600 0.201 0.000 1.025 120 S CA 1.254 59.601 58.200 0.245 0.000 0.993 120 S CB -0.127 63.151 63.200 0.130 0.000 0.808 120 S HN 0.669 nan 8.310 nan 0.000 0.478 121 K N 1.339 121.806 120.400 0.111 0.000 2.160 121 K HA -0.100 4.311 4.320 0.152 0.000 0.206 121 K C 1.883 178.448 176.600 -0.059 0.000 1.047 121 K CA 1.230 57.519 56.287 0.003 0.000 0.930 121 K CB -0.270 32.275 32.500 0.075 0.000 0.720 121 K HN 0.353 nan 8.250 nan 0.000 0.450 122 A N -0.351 122.461 122.820 -0.014 0.000 2.209 122 A HA 0.005 4.416 4.320 0.152 0.000 0.212 122 A C 1.164 178.582 177.584 -0.276 0.000 1.158 122 A CA 0.578 52.520 52.037 -0.159 0.000 0.742 122 A CB -0.287 18.575 19.000 -0.230 0.000 0.790 122 A HN 0.322 nan 8.150 nan 0.000 0.472 123 F N -0.869 119.017 119.950 -0.108 0.000 2.695 123 F HA 0.291 4.906 4.527 0.147 0.000 0.303 123 F C 0.871 176.624 175.800 -0.078 0.000 1.091 123 F CA -0.074 57.876 58.000 -0.083 0.000 1.300 123 F CB 0.139 39.095 39.000 -0.072 0.000 1.071 123 F HN 0.040 nan 8.300 nan 0.000 0.578 124 M N 2.280 121.818 119.600 -0.105 0.000 2.288 124 M HA 0.259 4.830 4.480 0.152 0.000 0.334 124 M C -2.419 173.804 176.300 -0.129 0.000 1.150 124 M CA -2.300 52.771 55.300 -0.381 0.000 1.118 124 M CB 0.253 32.144 32.600 -1.181 0.000 1.501 124 M HN -0.248 nan 8.290 nan 0.000 0.462 125 P HA 0.031 nan 4.420 nan 0.000 0.276 125 P C -0.165 177.243 177.300 0.180 0.000 1.253 125 P CA -0.074 63.018 63.100 -0.014 0.000 0.766 125 P CB 0.318 31.799 31.700 -0.366 0.000 0.845 126 S N 3.119 118.948 115.700 0.215 0.000 2.673 126 S HA -0.035 4.526 4.470 0.152 0.000 0.308 126 S C 1.523 176.175 174.600 0.086 0.000 1.246 126 S CA 0.389 58.651 58.200 0.103 0.000 1.077 126 S CB -0.488 62.688 63.200 -0.039 0.000 0.814 126 S HN 0.575 nan 8.310 nan 0.000 0.503 127 T N 2.382 117.025 114.554 0.148 0.000 3.118 127 T HA -0.008 4.433 4.350 0.152 0.000 0.260 127 T C 1.530 176.236 174.700 0.009 0.000 1.139 127 T CA 1.094 63.251 62.100 0.095 0.000 1.085 127 T CB -0.385 68.584 68.868 0.167 0.000 0.934 127 T HN 0.629 nan 8.240 nan 0.000 0.518 128 T N 1.842 116.374 114.554 -0.036 0.000 2.837 128 T HA 0.319 4.761 4.350 0.152 0.000 0.248 128 T C 2.543 177.136 174.700 -0.179 0.000 1.033 128 T CA 0.725 62.781 62.100 -0.074 0.000 1.150 128 T CB -0.695 68.137 68.868 -0.060 0.000 0.865 128 T HN 0.497 nan 8.240 nan 0.000 0.425 129 A N 0.945 123.559 122.820 -0.344 0.000 1.902 129 A HA -0.006 4.405 4.320 0.152 0.000 0.217 129 A C 0.308 177.448 177.584 -0.740 0.000 1.181 129 A CA 1.157 52.804 52.037 -0.650 0.000 0.623 129 A CB -0.620 17.750 19.000 -1.050 0.000 0.818 129 A HN 0.604 nan 8.150 nan 0.000 0.443 130 Y N 0.341 120.595 120.300 -0.077 0.000 2.863 130 Y HA 0.372 5.014 4.550 0.152 0.000 0.348 130 Y C -2.590 173.188 175.900 -0.204 0.000 1.028 130 Y CA -3.930 54.075 58.100 -0.157 0.000 1.213 130 Y CB 0.266 38.596 38.460 -0.218 0.000 1.120 130 Y HN 0.167 nan 8.280 nan 0.000 0.598 131 P HA 0.092 nan 4.420 nan 0.000 0.274 131 P C -0.281 176.962 177.300 -0.095 0.000 1.231 131 P CA -0.010 63.060 63.100 -0.051 0.000 0.790 131 P CB 1.285 32.984 31.700 -0.003 0.000 0.951 132 F N 0.463 120.417 119.950 0.006 0.000 2.284 132 F HA 0.175 4.796 4.527 0.156 0.000 0.297 132 F C 1.737 177.533 175.800 -0.006 0.000 1.215 132 F CA 0.186 58.184 58.000 -0.004 0.000 1.120 132 F CB -0.416 38.575 39.000 -0.014 0.000 1.426 132 F HN 0.362 nan 8.300 nan 0.000 0.514 133 N N 1.128 119.999 118.700 0.285 0.000 2.718 133 N HA -0.202 4.629 4.740 0.152 0.000 0.268 133 N C -0.829 174.734 175.510 0.088 0.000 0.965 133 N CA 1.168 54.300 53.050 0.136 0.000 0.817 133 N CB -1.319 37.221 38.487 0.087 0.000 0.914 133 N HN 0.636 nan 8.380 nan 0.000 0.558 134 T N -4.159 110.439 114.554 0.073 0.000 3.170 134 T HA 0.375 4.817 4.350 0.152 0.000 0.315 134 T C 0.692 175.418 174.700 0.044 0.000 0.967 134 T CA -0.774 61.355 62.100 0.049 0.000 1.024 134 T CB 1.635 70.526 68.868 0.039 0.000 1.018 134 T HN -0.043 nan 8.240 nan 0.000 0.449 135 T N 1.536 116.118 114.554 0.048 0.000 3.015 135 T HA 0.065 4.506 4.350 0.152 0.000 0.250 135 T C 2.013 176.745 174.700 0.054 0.000 1.057 135 T CA 0.482 62.616 62.100 0.057 0.000 1.066 135 T CB 0.008 68.909 68.868 0.055 0.000 0.959 135 T HN 0.693 nan 8.240 nan 0.000 0.488 136 T N 1.938 116.517 114.554 0.042 0.000 2.951 136 T HA 0.065 4.506 4.350 0.152 0.000 0.268 136 T C 1.065 175.790 174.700 0.040 0.000 1.073 136 T CA 0.783 62.906 62.100 0.037 0.000 1.134 136 T CB 0.050 68.935 68.868 0.029 0.000 0.884 136 T HN 0.226 nan 8.240 nan 0.000 0.479 137 R N 0.776 121.300 120.500 0.040 0.000 2.674 137 R HA 0.258 4.690 4.340 0.152 0.000 0.270 137 R C -0.377 175.944 176.300 0.035 0.000 1.492 137 R CA -0.027 56.096 56.100 0.039 0.000 1.624 137 R CB 0.621 30.936 30.300 0.026 0.000 1.307 137 R HN 0.099 nan 8.270 nan 0.000 0.683 138 D N -1.197 119.239 120.400 0.060 0.000 2.469 138 D HA 0.078 4.810 4.640 0.152 0.000 0.240 138 D C 1.154 177.528 176.300 0.124 0.000 1.087 138 D CA 0.590 54.619 54.000 0.049 0.000 0.876 138 D CB 0.698 41.557 40.800 0.099 0.000 1.160 138 D HN 0.035 nan 8.370 nan 0.000 0.497 139 S N 0.639 116.452 115.700 0.187 0.000 2.370 139 S HA -0.168 4.393 4.470 0.152 0.000 0.226 139 S C 1.570 176.309 174.600 0.231 0.000 1.033 139 S CA 1.337 59.697 58.200 0.266 0.000 1.011 139 S CB -0.354 62.944 63.200 0.163 0.000 0.852 139 S HN 0.490 nan 8.310 nan 0.000 0.457 140 E N 1.238 121.521 120.200 0.137 0.000 2.485 140 E HA 0.016 4.457 4.350 0.152 0.000 0.194 140 E C -0.025 176.655 176.600 0.132 0.000 1.098 140 E CA 0.369 56.850 56.400 0.135 0.000 0.878 140 E CB -0.549 29.217 29.700 0.110 0.000 0.939 140 E HN 0.337 nan 8.360 nan 0.000 0.503 141 N N -0.332 118.363 118.700 -0.008 0.000 2.235 141 N HA 0.123 4.954 4.740 0.152 0.000 0.209 141 N C -1.290 173.899 175.510 -0.536 0.000 1.122 141 N CA -0.014 52.889 53.050 -0.245 0.000 0.845 141 N CB 0.247 38.521 38.487 -0.355 0.000 1.004 141 N HN 0.102 nan 8.380 nan 0.000 0.499 142 Y N -0.147 120.041 120.300 -0.186 0.000 2.446 142 Y HA 0.542 5.180 4.550 0.146 0.000 0.345 142 Y C -0.160 175.469 175.900 -0.452 0.000 0.984 142 Y CA -0.885 56.986 58.100 -0.382 0.000 1.058 142 Y CB 1.649 39.859 38.460 -0.416 0.000 1.220 142 Y HN -0.211 nan 8.280 nan 0.000 0.455 143 I N 3.164 123.517 120.570 -0.363 0.000 2.433 143 I HA 0.380 4.641 4.170 0.152 0.000 0.292 143 I C -1.055 174.802 176.117 -0.432 0.000 1.001 143 I CA -0.631 60.526 61.300 -0.239 0.000 1.119 143 I CB 1.432 39.395 38.000 -0.062 0.000 1.289 143 I HN 0.670 nan 8.210 nan 0.000 0.438 144 H N 3.360 122.448 119.070 0.030 0.000 2.600 144 H HA 0.817 5.462 4.556 0.148 0.000 0.357 144 H C 0.024 175.334 175.328 -0.031 0.000 1.106 144 H CA -0.646 55.354 56.048 -0.080 0.000 1.193 144 H CB 2.160 31.874 29.762 -0.080 0.000 1.594 144 H HN 0.758 nan 8.280 nan 0.000 0.526 145 G N 1.116 109.855 108.800 -0.102 0.000 2.682 145 G HA2 0.498 4.549 3.960 0.152 0.000 0.303 145 G HA3 0.498 4.549 3.960 0.152 0.000 0.303 145 G C -1.845 172.931 174.900 -0.207 0.000 1.341 145 G CA -0.571 44.508 45.100 -0.035 0.000 0.784 145 G HN 0.395 nan 8.290 nan 0.000 0.497 146 I N 0.598 121.124 120.570 -0.073 0.000 2.545 146 I HA 0.565 4.826 4.170 0.152 0.000 0.292 146 I C 0.302 176.318 176.117 -0.168 0.000 1.040 146 I CA -0.685 60.505 61.300 -0.183 0.000 1.068 146 I CB 0.854 38.763 38.000 -0.152 0.000 1.251 146 I HN 0.947 nan 8.210 nan 0.000 0.424 147 C N 4.051 123.171 119.300 -0.301 0.000 3.307 147 C HA 0.844 5.395 4.460 0.152 0.000 0.350 147 C C -1.051 173.654 174.990 -0.476 0.000 1.549 147 C CA -0.805 58.121 59.018 -0.154 0.000 1.396 147 C CB 1.878 29.700 27.740 0.137 0.000 1.970 147 C HN 0.628 nan 8.230 nan 0.000 0.441 148 Y N -1.246 119.133 120.300 0.133 0.000 2.576 148 Y HA 0.647 5.276 4.550 0.133 0.000 0.346 148 Y C -0.717 175.294 175.900 0.185 0.000 1.018 148 Y CA -0.799 57.385 58.100 0.140 0.000 1.050 148 Y CB 1.279 39.793 38.460 0.089 0.000 1.280 148 Y HN 0.833 nan 8.280 nan 0.000 0.474 149 Y N 2.693 123.128 120.300 0.224 0.000 2.364 149 Y HA 0.584 5.224 4.550 0.149 0.000 0.340 149 Y C -0.913 175.084 175.900 0.162 0.000 0.975 149 Y CA -1.777 56.414 58.100 0.151 0.000 1.089 149 Y CB 1.548 40.021 38.460 0.022 0.000 1.192 149 Y HN 0.714 nan 8.280 nan 0.000 0.454 150 M N 7.289 126.506 119.600 -0.639 0.000 2.088 150 M HA 0.294 4.865 4.480 0.152 0.000 0.346 150 M C -0.184 175.580 176.300 -0.893 0.000 1.111 150 M CA -0.534 54.465 55.300 -0.501 0.000 1.017 150 M CB 0.643 33.078 32.600 -0.274 0.000 1.568 150 M HN 0.883 nan 8.290 nan 0.000 0.445 151 T N 1.280 115.501 114.554 -0.555 0.000 2.926 151 T HA 0.120 4.562 4.350 0.152 0.000 0.307 151 T C 1.180 175.599 174.700 -0.468 0.000 1.059 151 T CA -0.089 61.675 62.100 -0.559 0.000 1.122 151 T CB 0.816 69.288 68.868 -0.659 0.000 0.972 151 T HN 0.824 nan 8.240 nan 0.000 0.545 152 S N 1.909 117.373 115.700 -0.394 0.000 2.481 152 S HA -0.076 4.485 4.470 0.152 0.000 0.231 152 S C 1.527 176.068 174.600 -0.099 0.000 0.996 152 S CA 0.678 58.766 58.200 -0.186 0.000 0.942 152 S CB -0.876 62.289 63.200 -0.058 0.000 0.768 152 S HN 0.942 nan 8.310 nan 0.000 0.520 153 Y N 2.917 123.235 120.300 0.030 0.000 2.259 153 Y HA 0.344 4.986 4.550 0.154 0.000 0.285 153 Y C 1.625 177.541 175.900 0.026 0.000 1.130 153 Y CA 0.416 58.534 58.100 0.030 0.000 1.144 153 Y CB -1.150 37.334 38.460 0.040 0.000 1.093 153 Y HN 0.352 nan 8.280 nan 0.000 0.507 154 D N -1.088 119.612 120.400 0.500 0.000 2.340 154 D HA 0.083 4.814 4.640 0.152 0.000 0.217 154 D C 0.340 176.709 176.300 0.114 0.000 1.081 154 D CA -0.182 53.991 54.000 0.288 0.000 0.842 154 D CB -0.038 40.972 40.800 0.349 0.000 0.934 154 D HN 0.096 nan 8.370 nan 0.000 0.511 155 R N 0.017 120.518 120.500 0.001 0.000 3.627 155 R HA -0.150 4.281 4.340 0.152 0.000 0.281 155 R C -0.239 176.046 176.300 -0.027 0.000 1.140 155 R CA 0.962 57.028 56.100 -0.057 0.000 0.761 155 R CB -3.225 27.056 30.300 -0.032 0.000 1.181 155 R HN 0.604 nan 8.270 nan 0.000 0.472 156 S N -0.720 114.996 115.700 0.028 0.000 2.617 156 S HA 0.609 5.171 4.470 0.152 0.000 0.269 156 S C 0.762 175.420 174.600 0.095 0.000 1.292 156 S CA -0.969 57.271 58.200 0.066 0.000 1.010 156 S CB 1.915 65.190 63.200 0.126 0.000 0.944 156 S HN 0.270 nan 8.310 nan 0.000 0.536 157 L N 1.829 123.091 121.223 0.064 0.000 2.275 157 L HA 0.493 4.924 4.340 0.152 0.000 0.288 157 L C -1.094 175.896 176.870 0.199 0.000 1.046 157 L CA -0.516 54.410 54.840 0.143 0.000 0.805 157 L CB 0.550 42.634 42.059 0.041 0.000 1.193 157 L HN 0.617 nan 8.230 nan 0.000 0.426 158 F N 4.399 124.435 119.950 0.144 0.000 2.444 158 F HA 0.442 5.058 4.527 0.149 0.000 0.342 158 F C -1.869 173.996 175.800 0.107 0.000 1.121 158 F CA -2.399 55.664 58.000 0.105 0.000 0.997 158 F CB 1.502 40.521 39.000 0.032 0.000 1.130 158 F HN 0.260 nan 8.300 nan 0.000 0.454 159 P HA 0.254 nan 4.420 nan 0.000 0.275 159 P C -1.051 176.184 177.300 -0.108 0.000 1.228 159 P CA -0.110 62.902 63.100 -0.147 0.000 0.786 159 P CB 1.489 33.113 31.700 -0.126 0.000 0.927 160 L N 2.911 124.017 121.223 -0.195 0.000 2.356 160 L HA 0.389 4.820 4.340 0.152 0.000 0.277 160 L C 0.489 177.292 176.870 -0.112 0.000 0.996 160 L CA -0.821 53.982 54.840 -0.062 0.000 0.822 160 L CB 1.641 43.755 42.059 0.090 0.000 1.256 160 L HN 0.268 nan 8.230 nan 0.000 0.413 161 N N 3.983 122.632 118.700 -0.086 0.000 2.488 161 N HA 0.424 5.255 4.740 0.152 0.000 0.274 161 N C -0.828 174.568 175.510 -0.189 0.000 1.111 161 N CA -0.074 52.893 53.050 -0.137 0.000 0.974 161 N CB 2.618 41.042 38.487 -0.105 0.000 1.089 161 N HN 0.512 nan 8.380 nan 0.000 0.465 162 I N 0.326 120.685 120.570 -0.353 0.000 2.545 162 I HA 0.315 4.576 4.170 0.152 0.000 0.292 162 I C -0.849 174.953 176.117 -0.524 0.000 1.040 162 I CA -0.370 60.578 61.300 -0.585 0.000 1.068 162 I CB 1.407 38.831 38.000 -0.959 0.000 1.251 162 I HN 0.248 nan 8.210 nan 0.000 0.424 163 S N 7.380 122.806 115.700 -0.455 0.000 2.521 163 S HA 0.655 5.217 4.470 0.152 0.000 0.295 163 S C -0.734 173.633 174.600 -0.388 0.000 1.098 163 S CA -0.521 57.488 58.200 -0.320 0.000 0.999 163 S CB 1.627 64.757 63.200 -0.115 0.000 1.034 163 S HN 0.437 nan 8.310 nan 0.000 0.483 164 I N 3.133 123.466 120.570 -0.395 0.000 2.418 164 I HA 0.428 4.689 4.170 0.152 0.000 0.287 164 I C -0.546 175.311 176.117 -0.433 0.000 1.008 164 I CA -0.334 60.658 61.300 -0.515 0.000 1.104 164 I CB 1.691 39.320 38.000 -0.620 0.000 1.264 164 I HN 0.415 nan 8.210 nan 0.000 0.438 165 M N 7.479 126.802 119.600 -0.462 0.000 2.227 165 M HA 0.530 5.101 4.480 0.152 0.000 0.335 165 M C -1.610 174.349 176.300 -0.567 0.000 1.053 165 M CA -0.634 54.337 55.300 -0.549 0.000 0.973 165 M CB 1.374 33.703 32.600 -0.450 0.000 1.623 165 M HN 0.477 nan 8.290 nan 0.000 0.434 166 L N 5.923 126.770 121.223 -0.628 0.000 2.289 166 L HA 0.440 4.871 4.340 0.152 0.000 0.285 166 L C 0.605 177.193 176.870 -0.471 0.000 1.049 166 L CA -0.713 53.772 54.840 -0.592 0.000 0.804 166 L CB 0.954 42.492 42.059 -0.868 0.000 1.195 166 L HN 0.911 nan 8.230 nan 0.000 0.428 167 N N 1.496 119.953 118.700 -0.405 0.000 1.276 167 N HA -0.445 4.386 4.740 0.152 0.000 0.137 167 N C 1.268 176.412 175.510 -0.609 0.000 0.642 167 N CA 1.571 54.206 53.050 -0.692 0.000 0.986 167 N CB -1.033 36.810 38.487 -1.073 0.000 1.277 167 N HN 0.946 nan 8.380 nan 0.000 0.495 168 S N -0.699 114.537 115.700 -0.772 0.000 2.859 168 S HA -0.321 4.241 4.470 0.152 0.000 0.245 168 S C -0.435 174.288 174.600 0.205 0.000 1.352 168 S CA 2.177 60.244 58.200 -0.222 0.000 2.857 168 S CB -0.896 62.167 63.200 -0.228 0.000 1.421 168 S HN 0.662 nan 8.310 nan 0.000 0.495 169 R N 2.581 123.218 120.500 0.228 0.000 2.278 169 R HA 0.424 4.855 4.340 0.152 0.000 0.322 169 R C -0.006 176.527 176.300 0.388 0.000 1.058 169 R CA -0.116 56.156 56.100 0.287 0.000 0.991 169 R CB 0.245 30.645 30.300 0.165 0.000 1.140 169 R HN 0.790 nan 8.270 nan 0.000 0.518 170 M N 2.173 121.937 119.600 0.274 0.000 2.775 170 M HA 0.183 4.754 4.480 0.152 0.000 0.313 170 M C 1.359 177.561 176.300 -0.164 0.000 1.429 170 M CA 0.007 55.290 55.300 -0.029 0.000 1.494 170 M CB 0.369 32.589 32.600 -0.633 0.000 1.274 170 M HN 0.555 nan 8.290 nan 0.000 0.491 171 I N 1.871 122.291 120.570 -0.251 0.000 2.267 171 I HA -0.448 3.813 4.170 0.152 0.000 0.239 171 I C 0.938 176.893 176.117 -0.270 0.000 0.984 171 I CA 2.660 63.749 61.300 -0.351 0.000 1.272 171 I CB 0.163 37.660 38.000 -0.838 0.000 0.976 171 I HN 1.099 nan 8.210 nan 0.000 0.407 172 S N -2.405 113.107 115.700 -0.314 0.000 3.788 172 S HA 0.227 4.788 4.470 0.152 0.000 0.287 172 S C 0.439 174.918 174.600 -0.202 0.000 1.117 172 S CA 0.438 58.509 58.200 -0.215 0.000 1.370 172 S CB -0.036 63.061 63.200 -0.172 0.000 1.699 172 S HN 1.051 nan 8.310 nan 0.000 0.418 173 S N 2.254 117.864 115.700 -0.151 0.000 3.612 173 S HA -0.375 4.186 4.470 0.152 0.000 0.540 173 S C 0.406 174.935 174.600 -0.119 0.000 1.808 173 S CA 1.393 59.524 58.200 -0.115 0.000 3.733 173 S CB -1.957 61.184 63.200 -0.098 0.000 1.911 173 S HN 1.127 nan 8.310 nan 0.000 1.007 174 N N 0.085 118.731 118.700 -0.090 0.000 2.671 174 N HA 0.402 5.234 4.740 0.152 0.000 0.303 174 N C -0.851 174.613 175.510 -0.077 0.000 1.351 174 N CA -0.286 52.714 53.050 -0.083 0.000 0.991 174 N CB 0.100 38.562 38.487 -0.042 0.000 1.307 174 N HN 0.464 nan 8.380 nan 0.000 0.512 175 V N 1.912 121.755 119.914 -0.118 0.000 2.425 175 V HA 0.017 4.229 4.120 0.152 0.000 0.276 175 V C 1.229 177.252 176.094 -0.119 0.000 1.017 175 V CA 0.232 62.494 62.300 -0.063 0.000 1.062 175 V CB 0.568 32.323 31.823 -0.113 0.000 0.997 175 V HN 0.431 nan 8.190 nan 0.000 0.476 176 A N 4.807 127.598 122.820 -0.049 0.000 2.095 176 A HA 0.317 4.729 4.320 0.152 0.000 0.212 176 A C 0.410 177.687 177.584 -0.512 0.000 1.162 176 A CA 0.725 52.568 52.037 -0.324 0.000 0.753 176 A CB 0.195 18.983 19.000 -0.352 0.000 0.840 176 A HN 0.690 nan 8.150 nan 0.000 0.468 177 Y N -2.608 117.962 120.300 0.450 0.000 2.597 177 Y HA 0.647 5.289 4.550 0.153 0.000 0.340 177 Y C -0.144 176.088 175.900 0.553 0.000 1.097 177 Y CA -0.824 57.556 58.100 0.467 0.000 1.037 177 Y CB 1.602 40.222 38.460 0.266 0.000 1.305 177 Y HN 0.173 nan 8.280 nan 0.000 0.463 178 A N 1.872 124.999 122.820 0.513 0.000 2.520 178 A HA 0.890 5.301 4.320 0.152 0.000 0.298 178 A C -1.806 175.809 177.584 0.052 0.000 1.051 178 A CA -0.585 51.658 52.037 0.344 0.000 0.690 178 A CB 1.176 20.397 19.000 0.368 0.000 1.281 178 A HN 0.645 nan 8.150 nan 0.000 0.402 179 I N 1.572 122.127 120.570 -0.025 0.000 2.500 179 I HA 0.357 4.618 4.170 0.152 0.000 0.286 179 I C -0.520 175.347 176.117 -0.417 0.000 1.063 179 I CA -0.189 60.944 61.300 -0.279 0.000 1.062 179 I CB 2.108 40.025 38.000 -0.140 0.000 1.223 179 I HN 0.806 nan 8.210 nan 0.000 0.435 180 Q N 6.005 125.483 119.800 -0.538 0.000 2.331 180 Q HA 0.576 5.007 4.340 0.152 0.000 0.267 180 Q C -1.854 173.787 176.000 -0.600 0.000 1.006 180 Q CA -0.591 54.951 55.803 -0.434 0.000 0.818 180 Q CB 1.921 30.503 28.738 -0.260 0.000 1.276 180 Q HN 0.462 nan 8.270 nan 0.000 0.450 181 F N 1.815 121.630 119.950 -0.224 0.000 2.443 181 F HA 0.439 5.049 4.527 0.139 0.000 0.335 181 F C 0.022 175.576 175.800 -0.410 0.000 1.104 181 F CA -0.608 57.127 58.000 -0.442 0.000 1.013 181 F CB 1.891 40.590 39.000 -0.503 0.000 1.136 181 F HN 0.509 nan 8.300 nan 0.000 0.470 182 E N 3.450 123.412 120.200 -0.397 0.000 2.278 182 E HA 0.256 4.697 4.350 0.152 0.000 0.272 182 E C -1.864 174.555 176.600 -0.302 0.000 0.890 182 E CA -0.581 55.706 56.400 -0.189 0.000 0.770 182 E CB 1.308 30.959 29.700 -0.083 0.000 1.212 182 E HN 0.555 nan 8.360 nan 0.000 0.415 183 W N 3.108 124.406 121.300 -0.003 0.000 2.573 183 W HA 0.399 5.148 4.660 0.149 0.000 0.326 183 W C -0.183 176.331 176.519 -0.007 0.000 1.049 183 W CA -0.828 56.504 57.345 -0.022 0.000 1.220 183 W CB 1.819 31.286 29.460 0.012 0.000 1.373 183 W HN 0.533 nan 8.180 nan 0.000 0.507 184 N N 2.645 121.447 118.700 0.169 0.000 2.352 184 N HA 0.418 5.249 4.740 0.152 0.000 0.291 184 N C -2.001 173.537 175.510 0.046 0.000 1.040 184 N CA -0.539 52.565 53.050 0.090 0.000 0.864 184 N CB 1.535 40.034 38.487 0.020 0.000 1.440 184 N HN 0.316 nan 8.380 nan 0.000 0.483 185 L N 3.649 124.887 121.223 0.025 0.000 2.282 185 L HA 0.615 5.046 4.340 0.152 0.000 0.288 185 L C -1.030 175.821 176.870 -0.031 0.000 1.033 185 L CA -0.226 54.575 54.840 -0.065 0.000 0.807 185 L CB 0.958 42.874 42.059 -0.238 0.000 1.209 185 L HN 0.681 nan 8.230 nan 0.000 0.423 186 N N 4.889 123.580 118.700 -0.014 0.000 2.675 186 N HA 0.537 5.368 4.740 0.152 0.000 0.254 186 N C -1.592 173.934 175.510 0.027 0.000 1.224 186 N CA -0.041 53.010 53.050 0.002 0.000 0.777 186 N CB 1.438 39.921 38.487 -0.008 0.000 1.256 186 N HN 0.803 nan 8.380 nan 0.000 0.531 187 A N 1.032 123.887 122.820 0.058 0.000 2.322 187 A HA 0.611 5.022 4.320 0.152 0.000 0.327 187 A C 0.846 178.483 177.584 0.088 0.000 1.134 187 A CA -0.445 51.660 52.037 0.113 0.000 0.831 187 A CB 1.044 20.222 19.000 0.298 0.000 1.288 187 A HN 0.451 nan 8.150 nan 0.000 0.472 188 S N -0.554 115.197 115.700 0.085 0.000 2.436 188 S HA 0.059 4.620 4.470 0.152 0.000 0.228 188 S C 0.572 175.225 174.600 0.087 0.000 1.014 188 S CA 1.258 59.495 58.200 0.062 0.000 0.950 188 S CB -0.047 63.176 63.200 0.038 0.000 0.784 188 S HN 0.749 nan 8.310 nan 0.000 0.504 189 E N 1.220 121.513 120.200 0.154 0.000 2.392 189 E HA 0.474 4.916 4.350 0.152 0.000 0.269 189 E C -0.839 175.877 176.600 0.193 0.000 0.924 189 E CA -0.761 55.740 56.400 0.168 0.000 0.784 189 E CB 1.462 31.278 29.700 0.194 0.000 1.292 189 E HN 0.066 nan 8.360 nan 0.000 0.447 190 S N 2.612 118.379 115.700 0.111 0.000 2.523 190 S HA 0.305 4.866 4.470 0.152 0.000 0.275 190 S C -1.709 172.861 174.600 -0.050 0.000 1.281 190 S CA -0.892 57.316 58.200 0.015 0.000 1.050 190 S CB 1.133 64.347 63.200 0.024 0.000 0.937 190 S HN 0.513 nan 8.310 nan 0.000 0.492 191 P HA -0.005 nan 4.420 nan 0.000 0.220 191 P C -0.000 177.234 177.300 -0.109 0.000 1.148 191 P CA 1.247 63.892 63.100 -0.759 0.000 0.803 191 P CB 0.135 30.965 31.700 -1.449 0.000 0.782 192 E N -1.028 119.178 120.200 0.011 0.000 2.312 192 E HA 0.249 4.690 4.350 0.152 0.000 0.267 192 E C 0.528 177.228 176.600 0.167 0.000 0.894 192 E CA -0.334 56.172 56.400 0.177 0.000 0.773 192 E CB 1.915 31.683 29.700 0.112 0.000 1.241 192 E HN -0.053 nan 8.360 nan 0.000 0.432 193 S N 0.607 116.429 115.700 0.203 0.000 2.503 193 S HA 0.112 4.673 4.470 0.152 0.000 0.215 193 S C 0.664 175.311 174.600 0.078 0.000 1.003 193 S CA 0.060 58.327 58.200 0.110 0.000 0.910 193 S CB 0.409 63.658 63.200 0.083 0.000 0.790 193 S HN 0.551 nan 8.310 nan 0.000 0.514 194 N N -0.480 118.274 118.700 0.089 0.000 3.106 194 N HA 0.316 5.148 4.740 0.152 0.000 0.253 194 N C -1.434 174.102 175.510 0.043 0.000 1.506 194 N CA -0.956 52.126 53.050 0.053 0.000 0.876 194 N CB 0.914 39.430 38.487 0.048 0.000 1.452 194 N HN -0.102 nan 8.380 nan 0.000 0.542 195 I N 1.635 122.216 120.570 0.017 0.000 2.989 195 I HA 0.049 4.311 4.170 0.152 0.000 0.311 195 I C 0.425 176.550 176.117 0.014 0.000 1.221 195 I CA 0.978 62.277 61.300 -0.002 0.000 1.449 195 I CB -1.082 36.912 38.000 -0.011 0.000 1.325 195 I HN 0.581 nan 8.210 nan 0.000 0.557 196 A N 4.989 127.811 122.820 0.003 0.000 2.577 196 A HA 0.526 4.938 4.320 0.152 0.000 0.297 196 A C -0.152 177.436 177.584 0.008 0.000 1.060 196 A CA -0.685 51.370 52.037 0.029 0.000 0.697 196 A CB 0.805 19.854 19.000 0.081 0.000 1.281 196 A HN 0.618 nan 8.150 nan 0.000 0.402 197 T N 2.498 117.059 114.554 0.012 0.000 2.792 197 T HA 0.240 4.682 4.350 0.152 0.000 0.286 197 T C 0.475 175.188 174.700 0.021 0.000 0.970 197 T CA 0.549 62.641 62.100 -0.013 0.000 1.187 197 T CB -0.467 68.396 68.868 -0.008 0.000 0.915 197 T HN 0.643 nan 8.240 nan 0.000 0.529 198 L N 5.300 126.451 121.223 -0.120 0.000 2.410 198 L HA 0.465 4.896 4.340 0.152 0.000 0.273 198 L C 0.364 177.193 176.870 -0.068 0.000 1.152 198 L CA -0.046 54.656 54.840 -0.231 0.000 0.855 198 L CB 0.450 42.126 42.059 -0.639 0.000 1.129 198 L HN 0.811 nan 8.230 nan 0.000 0.463 199 T N 0.167 114.821 114.554 0.167 0.000 2.933 199 T HA 0.521 4.963 4.350 0.152 0.000 0.305 199 T C -0.402 174.406 174.700 0.180 0.000 1.092 199 T CA -0.426 61.732 62.100 0.096 0.000 1.008 199 T CB 1.633 70.555 68.868 0.091 0.000 1.102 199 T HN 0.680 nan 8.240 nan 0.000 0.469 200 T N -0.094 114.459 114.554 -0.000 0.000 2.770 200 T HA 0.643 5.084 4.350 0.152 0.000 0.283 200 T C 0.481 175.227 174.700 0.077 0.000 0.988 200 T CA -0.562 61.552 62.100 0.023 0.000 0.957 200 T CB 0.843 69.540 68.868 -0.285 0.000 0.930 200 T HN 1.118 nan 8.240 nan 0.000 0.443 201 S N 3.617 119.403 115.700 0.143 0.000 2.573 201 S HA 0.276 4.837 4.470 0.152 0.000 0.277 201 S C -2.526 172.104 174.600 0.050 0.000 1.346 201 S CA -0.966 57.301 58.200 0.112 0.000 1.034 201 S CB -0.611 62.696 63.200 0.179 0.000 0.879 201 S HN 0.611 nan 8.310 nan 0.000 0.528 202 P HA 0.172 nan 4.420 nan 0.000 0.261 202 P C -0.967 176.010 177.300 -0.540 0.000 1.183 202 P CA 0.041 62.910 63.100 -0.385 0.000 0.761 202 P CB -0.022 31.335 31.700 -0.572 0.000 0.785 203 F N 5.169 124.825 119.950 -0.491 0.000 2.444 203 F HA 0.545 5.246 4.527 0.289 0.000 0.342 203 F C -1.096 174.581 175.800 -0.205 0.000 1.121 203 F CA -1.225 56.544 58.000 -0.385 0.000 0.997 203 F CB 0.501 39.471 39.000 -0.049 0.000 1.130 203 F HN 0.092 nan 8.300 nan 0.000 0.454 204 F N 7.205 126.793 119.950 -0.605 0.000 2.422 204 F HA 0.653 5.148 4.527 -0.053 0.000 0.333 204 F C -0.493 175.001 175.800 -0.510 0.000 1.095 204 F CA -1.267 56.493 58.000 -0.400 0.000 1.038 204 F CB 0.929 39.783 39.000 -0.244 0.000 1.156 204 F HN 0.383 nan 8.300 nan 0.000 0.483 205 F N -1.501 118.363 119.950 -0.143 0.000 2.779 205 F HA 0.875 5.473 4.527 0.119 0.000 0.316 205 F C -1.086 174.720 175.800 0.009 0.000 1.164 205 F CA -1.415 56.532 58.000 -0.087 0.000 0.924 205 F CB 1.359 40.395 39.000 0.060 0.000 1.348 205 F HN 0.263 nan 8.300 nan 0.000 0.467 206 S N -0.141 115.656 115.700 0.163 0.000 2.564 206 S HA 0.789 5.350 4.470 0.152 0.000 0.274 206 S C -1.962 172.767 174.600 0.215 0.000 1.124 206 S CA -0.775 57.421 58.200 -0.006 0.000 0.869 206 S CB 2.157 65.332 63.200 -0.042 0.000 1.105 206 S HN 0.993 nan 8.310 nan 0.000 0.472 207 Y N -1.337 119.051 120.300 0.148 0.000 2.597 207 Y HA 0.721 5.360 4.550 0.150 0.000 0.340 207 Y C -1.276 174.740 175.900 0.193 0.000 1.097 207 Y CA -1.497 56.715 58.100 0.187 0.000 1.037 207 Y CB 0.243 38.751 38.460 0.079 0.000 1.305 207 Y HN 0.542 nan 8.280 nan 0.000 0.463 208 I N 2.719 123.613 120.570 0.539 0.000 2.533 208 I HA 0.152 4.414 4.170 0.152 0.000 0.284 208 I C 0.707 177.023 176.117 0.331 0.000 1.109 208 I CA 0.126 61.593 61.300 0.279 0.000 1.412 208 I CB 1.111 39.177 38.000 0.110 0.000 1.396 208 I HN 0.807 nan 8.210 nan 0.000 0.543 209 T N 3.607 118.250 114.554 0.148 0.000 2.899 209 T HA 0.073 4.514 4.350 0.152 0.000 0.284 209 T C 0.920 175.646 174.700 0.043 0.000 1.004 209 T CA -0.430 61.736 62.100 0.109 0.000 1.043 209 T CB 1.277 70.126 68.868 -0.031 0.000 1.013 209 T HN 0.697 nan 8.240 nan 0.000 0.518 210 E N 1.991 122.202 120.200 0.018 0.000 2.516 210 E HA -0.022 4.419 4.350 0.152 0.000 0.199 210 E C 0.439 177.036 176.600 -0.005 0.000 1.069 210 E CA 0.467 56.878 56.400 0.019 0.000 0.876 210 E CB -0.326 29.388 29.700 0.023 0.000 0.843 210 E HN 0.727 nan 8.360 nan 0.000 0.530 211 D N 0.000 120.376 120.400 -0.040 0.000 6.856 211 D HA 0.000 4.731 4.640 0.152 0.000 0.175 211 D CA 0.000 53.967 54.000 -0.054 0.000 0.868 211 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 211 D HN 0.000 nan 8.370 nan 0.000 0.683