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 1l9j_1_H DATA FIRST_RESID 8 DATA SEQUENCE GNFDLASLAI YSFWIFLAGL IYYLQTENMR EGYPLENEDG TPAANQGPFP DATA SEQUENCE LPKPKTFILP HGRGTLTVPG PESEDRPIAL ARTAVSEGFP HAPTGDPMKD DATA SEQUENCE GVGPASWVAR RDLPELDGHG HNKIKPMKAA AGFHVSAGKN PIGLPVRGCD DATA SEQUENCE LEIAGKVVDI WVDIPEQMAR FLEVELKDGS TRLLPMQMVK VQSNRVHVNA DATA SEQUENCE LSSDLFAGIP TIKSPTEVTL LEEDKICGYV AGGLMYAAPK RKSVVA 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G C 0.000 174.821 174.900 -0.132 0.000 0.946 8 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 9 N N -1.165 117.447 118.700 -0.146 0.000 3.344 9 N HA 0.854 5.594 4.740 0.000 0.000 0.296 9 N C -1.012 174.393 175.510 -0.175 0.000 1.571 9 N CA -1.135 51.730 53.050 -0.309 0.000 0.844 9 N CB 1.333 39.660 38.487 -0.267 0.000 1.718 9 N HN 0.817 nan 8.380 nan 0.000 0.589 10 F N -2.701 117.252 119.950 0.004 0.000 2.626 10 F HA 0.549 5.077 4.527 0.000 0.000 0.311 10 F C -0.985 174.821 175.800 0.009 0.000 1.088 10 F CA -1.523 56.480 58.000 0.005 0.000 0.949 10 F CB 0.836 39.841 39.000 0.009 0.000 1.322 10 F HN 0.419 nan 8.300 nan 0.000 0.461 11 D N 2.473 123.057 120.400 0.307 0.000 2.435 11 D HA 0.117 4.757 4.640 0.000 0.000 0.230 11 D C 1.124 177.530 176.300 0.177 0.000 1.215 11 D CA -0.012 54.104 54.000 0.193 0.000 0.947 11 D CB 0.586 41.449 40.800 0.106 0.000 1.048 11 D HN 0.665 nan 8.370 nan 0.000 0.512 12 L N 4.885 126.246 121.223 0.231 0.000 2.011 12 L HA -0.293 4.047 4.340 0.000 0.000 0.225 12 L C 2.133 179.039 176.870 0.059 0.000 1.084 12 L CA 2.644 57.566 54.840 0.136 0.000 0.791 12 L CB -0.958 41.194 42.059 0.155 0.000 0.898 12 L HN 0.480 nan 8.230 nan 0.000 0.440 13 A N -1.097 121.762 122.820 0.064 0.000 1.859 13 A HA -0.311 4.009 4.320 0.000 0.000 0.217 13 A C 2.404 180.025 177.584 0.061 0.000 1.198 13 A CA 3.126 55.192 52.037 0.048 0.000 0.629 13 A CB -1.402 17.624 19.000 0.045 0.000 0.830 13 A HN 0.696 nan 8.150 nan 0.000 0.446 14 S N -0.390 115.353 115.700 0.072 0.000 2.419 14 S HA -0.129 4.341 4.470 0.000 0.000 0.233 14 S C 1.766 176.433 174.600 0.112 0.000 1.016 14 S CA 1.412 59.668 58.200 0.093 0.000 0.974 14 S CB -0.577 62.664 63.200 0.068 0.000 0.786 14 S HN 0.583 nan 8.310 nan 0.000 0.492 15 L N 2.075 123.334 121.223 0.060 0.000 2.072 15 L HA 0.267 4.607 4.340 0.000 0.000 0.205 15 L C 2.533 179.470 176.870 0.112 0.000 1.079 15 L CA 1.533 56.404 54.840 0.051 0.000 0.752 15 L CB -1.355 40.629 42.059 -0.126 0.000 0.906 15 L HN 0.272 nan 8.230 nan 0.000 0.436 16 A N -0.091 122.767 122.820 0.063 0.000 1.858 16 A HA -0.224 4.096 4.320 0.000 0.000 0.216 16 A C 2.303 179.956 177.584 0.116 0.000 1.190 16 A CA 2.048 54.118 52.037 0.056 0.000 0.617 16 A CB -1.105 17.902 19.000 0.013 0.000 0.827 16 A HN 0.481 nan 8.150 nan 0.000 0.443 17 I N -1.691 118.960 120.570 0.134 0.000 2.194 17 I HA -0.259 3.911 4.170 0.000 0.000 0.246 17 I C 2.205 178.537 176.117 0.357 0.000 1.093 17 I CA 1.783 63.196 61.300 0.187 0.000 1.355 17 I CB -0.538 37.588 38.000 0.211 0.000 1.046 17 I HN 0.504 nan 8.210 nan 0.000 0.413 18 Y N 1.037 121.471 120.300 0.225 0.000 2.089 18 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 18 Y C 2.740 178.775 175.900 0.225 0.000 1.139 18 Y CA 1.991 60.244 58.100 0.254 0.000 1.123 18 Y CB -0.994 37.547 38.460 0.134 0.000 0.980 18 Y HN 0.234 nan 8.280 nan 0.000 0.493 19 S N 0.682 116.440 115.700 0.097 0.000 2.368 19 S HA -0.299 4.172 4.470 0.000 0.000 0.226 19 S C 1.832 176.430 174.600 -0.003 0.000 1.044 19 S CA 1.690 59.867 58.200 -0.038 0.000 1.062 19 S CB -1.288 61.925 63.200 0.022 0.000 0.931 19 S HN 0.601 nan 8.310 nan 0.000 0.440 20 F N 1.009 120.922 119.950 -0.062 0.000 2.115 20 F HA -0.218 4.309 4.527 0.000 0.000 0.300 20 F C 1.867 177.638 175.800 -0.049 0.000 1.092 20 F CA 1.387 59.329 58.000 -0.096 0.000 1.245 20 F CB -0.630 38.213 39.000 -0.260 0.000 0.995 20 F HN 0.244 nan 8.300 nan 0.000 0.481 21 W N 0.291 121.514 121.300 -0.129 0.000 2.358 21 W HA -0.209 4.451 4.660 0.000 0.000 0.303 21 W C 2.369 178.720 176.519 -0.279 0.000 1.208 21 W CA 0.746 57.954 57.345 -0.229 0.000 1.274 21 W CB -0.409 29.020 29.460 -0.051 0.000 1.138 21 W HN -0.046 nan 8.180 nan 0.000 0.515 22 I N -0.310 120.230 120.570 -0.050 0.000 2.151 22 I HA -0.340 3.830 4.170 0.000 0.000 0.243 22 I C 2.207 178.269 176.117 -0.092 0.000 1.080 22 I CA 1.615 62.848 61.300 -0.111 0.000 1.339 22 I CB -2.073 35.819 38.000 -0.180 0.000 1.039 22 I HN 0.022 nan 8.210 nan 0.000 0.409 23 F N 1.774 121.565 119.950 -0.264 0.000 2.046 23 F HA -0.274 4.253 4.527 0.000 0.000 0.297 23 F C 2.439 178.062 175.800 -0.296 0.000 1.123 23 F CA 1.667 59.500 58.000 -0.279 0.000 1.199 23 F CB -0.751 38.050 39.000 -0.330 0.000 0.972 23 F HN -0.002 nan 8.300 nan 0.000 0.474 24 L N 1.092 121.931 121.223 -0.640 0.000 1.990 24 L HA -0.165 4.175 4.340 0.000 0.000 0.213 24 L C 2.541 179.228 176.870 -0.305 0.000 1.072 24 L CA 2.356 56.847 54.840 -0.582 0.000 0.755 24 L CB -1.658 40.103 42.059 -0.497 0.000 0.889 24 L HN 0.266 nan 8.230 nan 0.000 0.432 25 A N -0.560 122.179 122.820 -0.136 0.000 1.873 25 A HA -0.205 4.115 4.320 0.000 0.000 0.218 25 A C 2.393 179.943 177.584 -0.056 0.000 1.193 25 A CA 2.142 54.158 52.037 -0.034 0.000 0.629 25 A CB -1.756 17.244 19.000 -0.001 0.000 0.826 25 A HN 0.577 nan 8.150 nan 0.000 0.447 26 G N -0.418 108.293 108.800 -0.147 0.000 2.469 26 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 26 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 26 G C 1.499 176.335 174.900 -0.107 0.000 1.150 26 G CA 1.370 46.389 45.100 -0.135 0.000 0.763 26 G HN 0.577 nan 8.290 nan 0.000 0.561 27 L N 0.827 121.861 121.223 -0.314 0.000 2.017 27 L HA 0.001 4.342 4.340 0.000 0.000 0.208 27 L C 2.636 179.475 176.870 -0.051 0.000 1.073 27 L CA 1.280 55.985 54.840 -0.226 0.000 0.745 27 L CB -0.441 41.326 42.059 -0.487 0.000 0.894 27 L HN 0.127 nan 8.230 nan 0.000 0.432 28 I N -0.740 119.780 120.570 -0.084 0.000 2.091 28 I HA -0.389 3.781 4.170 0.000 0.000 0.239 28 I C 2.570 178.633 176.117 -0.089 0.000 1.061 28 I CA 2.204 63.465 61.300 -0.066 0.000 1.317 28 I CB -1.419 36.581 38.000 -0.000 0.000 1.031 28 I HN 0.419 nan 8.210 nan 0.000 0.401 29 Y N 0.908 121.151 120.300 -0.095 0.000 2.114 29 Y HA -0.391 4.159 4.550 0.000 0.000 0.282 29 Y C 2.913 178.733 175.900 -0.133 0.000 1.165 29 Y CA 2.263 60.314 58.100 -0.082 0.000 1.148 29 Y CB -0.670 37.849 38.460 0.099 0.000 0.972 29 Y HN 0.207 nan 8.280 nan 0.000 0.504 30 Y N 0.635 120.994 120.300 0.098 0.000 2.030 30 Y HA -0.337 4.213 4.550 0.000 0.000 0.274 30 Y C 2.127 177.936 175.900 -0.152 0.000 1.153 30 Y CA 2.100 60.202 58.100 0.003 0.000 1.115 30 Y CB -1.042 37.405 38.460 -0.022 0.000 0.969 30 Y HN 0.190 nan 8.280 nan 0.000 0.488 31 L N -0.111 120.862 121.223 -0.417 0.000 1.978 31 L HA -0.338 4.002 4.340 0.000 0.000 0.218 31 L C 2.631 179.198 176.870 -0.504 0.000 1.075 31 L CA 2.018 56.544 54.840 -0.524 0.000 0.767 31 L CB -1.064 40.820 42.059 -0.291 0.000 0.890 31 L HN 0.273 nan 8.230 nan 0.000 0.434 32 Q N 0.315 119.791 119.800 -0.541 0.000 1.998 32 Q HA -0.239 4.101 4.340 0.000 0.000 0.209 32 Q C 2.250 177.864 176.000 -0.642 0.000 1.002 32 Q CA 3.223 58.615 55.803 -0.685 0.000 0.858 32 Q CB -0.757 27.229 28.738 -1.254 0.000 0.932 32 Q HN 0.650 nan 8.270 nan 0.000 0.416 33 T N -1.810 112.326 114.554 -0.696 0.000 2.699 33 T HA -0.253 4.097 4.350 0.000 0.000 0.268 33 T C 1.695 176.165 174.700 -0.383 0.000 1.036 33 T CA 1.649 63.444 62.100 -0.508 0.000 1.147 33 T CB -0.539 68.071 68.868 -0.429 0.000 0.862 33 T HN 0.360 nan 8.240 nan 0.000 0.446 34 E N 1.975 121.933 120.200 -0.404 0.000 2.153 34 E HA -0.069 4.281 4.350 0.000 0.000 0.194 34 E C 1.523 177.959 176.600 -0.273 0.000 0.988 34 E CA 0.827 57.022 56.400 -0.342 0.000 0.811 34 E CB -0.514 28.872 29.700 -0.524 0.000 0.746 34 E HN 0.551 nan 8.360 nan 0.000 0.466 35 N N -0.025 118.490 118.700 -0.307 0.000 2.410 35 N HA 0.048 4.788 4.740 0.000 0.000 0.231 35 N C -0.088 175.281 175.510 -0.236 0.000 1.172 35 N CA 0.266 53.182 53.050 -0.224 0.000 0.849 35 N CB 0.214 38.574 38.487 -0.211 0.000 1.116 35 N HN 0.301 nan 8.380 nan 0.000 0.485 36 M N -0.671 118.751 119.600 -0.298 0.000 2.603 36 M HA 0.211 4.691 4.480 0.000 0.000 0.380 36 M C 1.056 177.258 176.300 -0.163 0.000 1.158 36 M CA -0.088 54.956 55.300 -0.426 0.000 0.921 36 M CB 0.727 32.837 32.600 -0.816 0.000 1.417 36 M HN -0.055 nan 8.290 nan 0.000 0.523 37 R N 0.485 120.942 120.500 -0.072 0.000 2.173 37 R HA 0.098 4.438 4.340 0.000 0.000 0.208 37 R C 0.012 176.341 176.300 0.050 0.000 1.035 37 R CA 0.705 56.799 56.100 -0.010 0.000 1.004 37 R CB 0.403 30.698 30.300 -0.008 0.000 0.917 37 R HN 0.255 nan 8.270 nan 0.000 0.462 38 E N -0.026 120.216 120.200 0.071 0.000 2.165 38 E HA 0.289 4.639 4.350 0.000 0.000 0.266 38 E C 0.254 176.934 176.600 0.134 0.000 0.889 38 E CA -0.142 56.308 56.400 0.083 0.000 0.756 38 E CB 1.836 31.570 29.700 0.056 0.000 1.131 38 E HN 0.324 nan 8.360 nan 0.000 0.411 39 G N 2.770 111.631 108.800 0.102 0.000 2.259 39 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 39 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 39 G C -0.303 174.589 174.900 -0.014 0.000 1.001 39 G CA -0.370 44.757 45.100 0.046 0.000 0.627 39 G HN 0.399 nan 8.290 nan 0.000 0.501 40 Y N 1.687 121.975 120.300 -0.019 0.000 2.453 40 Y HA 0.622 5.172 4.550 0.000 0.000 0.326 40 Y C -1.613 174.280 175.900 -0.012 0.000 1.186 40 Y CA -2.184 55.907 58.100 -0.016 0.000 1.200 40 Y CB 0.757 39.207 38.460 -0.017 0.000 1.247 40 Y HN 0.010 nan 8.280 nan 0.000 0.482 41 P HA 0.190 nan 4.420 nan 0.000 0.273 41 P C -0.997 176.245 177.300 -0.096 0.000 1.250 41 P CA -0.434 62.714 63.100 0.080 0.000 0.793 41 P CB 0.584 32.319 31.700 0.059 0.000 1.011 42 L N 1.191 122.313 121.223 -0.168 0.000 2.305 42 L HA 0.277 4.617 4.340 0.000 0.000 0.281 42 L C 0.830 177.635 176.870 -0.109 0.000 1.085 42 L CA -0.194 54.512 54.840 -0.223 0.000 0.813 42 L CB 0.356 42.253 42.059 -0.269 0.000 1.157 42 L HN 0.400 nan 8.230 nan 0.000 0.436 43 E N 2.286 122.426 120.200 -0.099 0.000 2.232 43 E HA 0.367 4.717 4.350 0.000 0.000 0.265 43 E C -0.831 175.738 176.600 -0.051 0.000 1.001 43 E CA -0.963 55.402 56.400 -0.058 0.000 0.870 43 E CB 1.271 30.943 29.700 -0.048 0.000 1.175 43 E HN 0.476 nan 8.360 nan 0.000 0.407 44 N N 0.897 119.581 118.700 -0.026 0.000 2.405 44 N HA 0.033 4.773 4.740 0.000 0.000 0.269 44 N C 0.578 176.089 175.510 0.003 0.000 1.249 44 N CA -0.148 52.894 53.050 -0.013 0.000 0.974 44 N CB 0.569 39.057 38.487 0.001 0.000 1.204 44 N HN 0.498 nan 8.380 nan 0.000 0.565 45 E N 0.005 120.223 120.200 0.029 0.000 2.401 45 E HA -0.178 4.172 4.350 0.000 0.000 0.199 45 E C 0.609 177.277 176.600 0.113 0.000 1.023 45 E CA 0.560 57.013 56.400 0.088 0.000 0.859 45 E CB 0.180 29.979 29.700 0.164 0.000 0.780 45 E HN 0.468 nan 8.360 nan 0.000 0.523 46 D N -0.046 120.389 120.400 0.058 0.000 2.084 46 D HA -0.108 4.532 4.640 0.000 0.000 0.199 46 D C 1.503 177.820 176.300 0.027 0.000 0.981 46 D CA 1.904 55.927 54.000 0.038 0.000 0.841 46 D CB 0.314 41.127 40.800 0.021 0.000 0.997 46 D HN 0.275 nan 8.370 nan 0.000 0.454 47 G N -0.388 108.420 108.800 0.013 0.000 2.559 47 G HA2 -0.105 3.856 3.960 0.000 0.000 0.202 47 G HA3 -0.105 3.856 3.960 0.000 0.000 0.202 47 G C 0.285 175.183 174.900 -0.004 0.000 0.992 47 G CA 0.432 45.533 45.100 0.002 0.000 0.764 47 G HN 0.607 nan 8.290 nan 0.000 0.525 48 T N -0.408 114.145 114.554 -0.002 0.000 2.895 48 T HA 0.718 5.068 4.350 0.000 0.000 0.283 48 T C -2.724 171.971 174.700 -0.008 0.000 1.014 48 T CA -1.937 60.161 62.100 -0.004 0.000 1.037 48 T CB 2.550 71.418 68.868 -0.000 0.000 1.006 48 T HN -0.041 nan 8.240 nan 0.000 0.468 49 P HA 0.122 nan 4.420 nan 0.000 0.266 49 P C 0.321 177.616 177.300 -0.009 0.000 1.180 49 P CA 0.052 63.147 63.100 -0.008 0.000 0.765 49 P CB 0.230 31.930 31.700 -0.000 0.000 0.806 50 A N 3.475 126.287 122.820 -0.014 0.000 2.195 50 A HA 0.369 4.689 4.320 0.000 0.000 0.210 50 A C 1.701 179.283 177.584 -0.005 0.000 1.165 50 A CA 1.164 53.192 52.037 -0.014 0.000 0.806 50 A CB -1.057 17.926 19.000 -0.028 0.000 0.847 50 A HN 0.582 nan 8.150 nan 0.000 0.482 51 A N -0.204 122.617 122.820 0.002 0.000 3.976 51 A HA -0.345 3.975 4.320 0.000 0.000 0.246 51 A C 0.906 178.495 177.584 0.009 0.000 0.591 51 A CA 1.795 53.836 52.037 0.007 0.000 1.143 51 A CB -2.219 16.783 19.000 0.004 0.000 1.238 51 A HN 0.758 nan 8.150 nan 0.000 0.666 52 N N 0.089 118.791 118.700 0.004 0.000 3.301 52 N HA 0.250 4.990 4.740 0.000 0.000 0.289 52 N C 0.920 176.439 175.510 0.015 0.000 1.343 52 N CA -0.227 52.826 53.050 0.004 0.000 1.136 52 N CB 0.001 38.486 38.487 -0.004 0.000 1.402 52 N HN 0.491 nan 8.380 nan 0.000 0.516 53 Q N 0.785 120.607 119.800 0.037 0.000 2.291 53 Q HA 0.061 4.401 4.340 0.000 0.000 0.205 53 Q C 1.134 177.200 176.000 0.110 0.000 0.970 53 Q CA 0.930 56.784 55.803 0.086 0.000 0.876 53 Q CB 0.123 28.932 28.738 0.119 0.000 0.935 53 Q HN 0.748 nan 8.270 nan 0.000 0.455 54 G N 0.363 109.190 108.800 0.044 0.000 2.343 54 G HA2 -0.099 3.861 3.960 0.000 0.000 0.562 54 G HA3 -0.099 3.861 3.960 0.000 0.000 0.562 54 G C -2.111 172.744 174.900 -0.075 0.000 1.269 54 G CA -0.234 44.868 45.100 0.003 0.000 1.011 54 G HN 0.061 nan 8.290 nan 0.000 0.498 55 P HA 0.200 nan 4.420 nan 0.000 0.221 55 P C 0.421 177.514 177.300 -0.344 0.000 1.155 55 P CA 0.749 63.639 63.100 -0.350 0.000 0.812 55 P CB 0.065 31.415 31.700 -0.583 0.000 0.801 56 F N 3.224 123.127 119.950 -0.079 0.000 2.427 56 F HA 0.345 4.872 4.527 0.000 0.000 0.352 56 F C -1.575 174.119 175.800 -0.176 0.000 1.100 56 F CA -2.881 54.983 58.000 -0.225 0.000 1.191 56 F CB -0.276 38.514 39.000 -0.350 0.000 1.128 56 F HN -0.023 nan 8.300 nan 0.000 0.533 57 P HA 0.303 nan 4.420 nan 0.000 0.287 57 P C -0.647 176.619 177.300 -0.057 0.000 1.270 57 P CA -0.513 62.594 63.100 0.012 0.000 0.844 57 P CB 1.536 33.282 31.700 0.075 0.000 1.068 58 L N 3.142 124.339 121.223 -0.043 0.000 2.483 58 L HA 0.187 4.527 4.340 0.000 0.000 0.276 58 L C -1.304 175.535 176.870 -0.051 0.000 1.213 58 L CA -1.342 53.453 54.840 -0.076 0.000 0.843 58 L CB -0.164 41.880 42.059 -0.023 0.000 1.107 58 L HN 0.341 nan 8.230 nan 0.000 0.487 59 P HA 0.184 nan 4.420 nan 0.000 0.278 59 P C -1.269 176.019 177.300 -0.020 0.000 1.266 59 P CA -0.748 62.330 63.100 -0.037 0.000 0.807 59 P CB 0.818 32.479 31.700 -0.065 0.000 1.094 60 K N 1.203 121.600 120.400 -0.005 0.000 2.368 60 K HA 0.268 4.589 4.320 0.000 0.000 0.282 60 K C -2.049 174.533 176.600 -0.031 0.000 1.035 60 K CA -1.329 54.953 56.287 -0.010 0.000 0.973 60 K CB -0.649 31.851 32.500 -0.001 0.000 0.957 60 K HN 0.355 nan 8.250 nan 0.000 0.474 61 P HA -0.097 nan 4.420 nan 0.000 0.265 61 P C -1.027 176.223 177.300 -0.082 0.000 1.187 61 P CA 0.270 63.338 63.100 -0.053 0.000 0.766 61 P CB 0.406 32.084 31.700 -0.036 0.000 0.820 62 K N 0.038 120.357 120.400 -0.136 0.000 2.426 62 K HA 0.709 5.029 4.320 0.000 0.000 0.251 62 K C -1.235 175.205 176.600 -0.267 0.000 0.941 62 K CA -0.774 55.389 56.287 -0.208 0.000 0.808 62 K CB 1.456 33.783 32.500 -0.288 0.000 1.265 62 K HN 0.139 nan 8.250 nan 0.000 0.432 63 T N 2.201 116.608 114.554 -0.245 0.000 2.797 63 T HA 0.444 4.794 4.350 0.000 0.000 0.279 63 T C -1.133 173.449 174.700 -0.196 0.000 0.991 63 T CA -0.494 61.499 62.100 -0.179 0.000 0.979 63 T CB 0.226 69.055 68.868 -0.064 0.000 0.943 63 T HN 0.327 nan 8.240 nan 0.000 0.444 64 F N 2.566 122.519 119.950 0.005 0.000 2.405 64 F HA 0.482 5.009 4.527 0.000 0.000 0.355 64 F C 0.526 176.329 175.800 0.005 0.000 1.121 64 F CA -1.519 56.484 58.000 0.004 0.000 1.112 64 F CB 0.636 39.639 39.000 0.005 0.000 1.126 64 F HN 0.394 nan 8.300 nan 0.000 0.481 65 I N 5.873 126.568 120.570 0.209 0.000 2.281 65 I HA 0.120 4.290 4.170 0.000 0.000 0.293 65 I C -0.615 175.555 176.117 0.089 0.000 1.085 65 I CA -0.614 60.753 61.300 0.111 0.000 1.257 65 I CB 0.199 38.240 38.000 0.069 0.000 1.430 65 I HN 0.248 nan 8.210 nan 0.000 0.489 66 L N 9.533 130.801 121.223 0.075 0.000 2.426 66 L HA 0.280 4.620 4.340 0.000 0.000 0.271 66 L C -1.660 175.216 176.870 0.010 0.000 1.169 66 L CA -1.114 53.750 54.840 0.039 0.000 0.836 66 L CB -0.540 41.548 42.059 0.049 0.000 1.112 66 L HN 0.393 nan 8.230 nan 0.000 0.465 67 P HA 0.107 nan 4.420 nan 0.000 0.276 67 P C -0.294 176.955 177.300 -0.085 0.000 1.261 67 P CA -0.113 62.888 63.100 -0.165 0.000 0.800 67 P CB 0.598 32.096 31.700 -0.336 0.000 1.066 68 H N -0.816 118.266 119.070 0.020 0.000 3.395 68 H HA -0.180 4.376 4.556 0.000 0.000 0.222 68 H C 1.114 176.459 175.328 0.028 0.000 1.099 68 H CA 1.470 57.533 56.048 0.025 0.000 1.182 68 H CB -2.069 27.709 29.762 0.026 0.000 1.188 68 H HN 0.926 nan 8.280 nan 0.000 0.317 69 G N 0.221 109.073 108.800 0.087 0.000 2.137 69 G HA2 -0.361 3.599 3.960 0.000 0.000 0.237 69 G HA3 -0.361 3.599 3.960 0.000 0.000 0.237 69 G C 1.141 176.084 174.900 0.072 0.000 1.002 69 G CA 0.451 45.592 45.100 0.068 0.000 0.702 69 G HN 0.391 nan 8.290 nan 0.000 0.515 70 R N 0.294 120.845 120.500 0.084 0.000 2.280 70 R HA 0.280 4.620 4.340 0.000 0.000 0.207 70 R C 1.819 178.154 176.300 0.058 0.000 1.043 70 R CA 1.678 57.822 56.100 0.073 0.000 1.006 70 R CB -0.546 29.804 30.300 0.083 0.000 0.885 70 R HN 1.733 nan 8.270 nan 0.000 0.467 71 G N -0.346 108.486 108.800 0.054 0.000 2.384 71 G HA2 -0.250 3.710 3.960 0.000 0.000 0.200 71 G HA3 -0.250 3.710 3.960 0.000 0.000 0.200 71 G C -0.159 174.775 174.900 0.058 0.000 1.205 71 G CA -0.221 44.909 45.100 0.050 0.000 1.116 71 G HN 0.317 nan 8.290 nan 0.000 0.547 72 T N -2.143 112.448 114.554 0.061 0.000 2.718 72 T HA 0.850 5.200 4.350 0.000 0.000 0.267 72 T C -0.433 174.325 174.700 0.096 0.000 0.957 72 T CA -0.044 62.103 62.100 0.079 0.000 1.025 72 T CB 2.134 71.036 68.868 0.058 0.000 1.355 72 T HN 1.916 nan 8.240 nan 0.000 0.572 73 L N 0.381 121.674 121.223 0.117 0.000 2.905 73 L HA 0.441 4.781 4.340 0.000 0.000 0.260 73 L C -1.614 175.312 176.870 0.094 0.000 0.933 73 L CA -0.426 54.493 54.840 0.132 0.000 1.034 73 L CB 2.066 44.255 42.059 0.217 0.000 1.550 73 L HN 0.951 nan 8.230 nan 0.000 0.480 74 T N 4.073 118.655 114.554 0.046 0.000 2.772 74 T HA 0.572 4.922 4.350 0.000 0.000 0.288 74 T C -0.404 174.296 174.700 0.000 0.000 0.994 74 T CA -0.403 61.693 62.100 -0.006 0.000 0.951 74 T CB 1.370 70.234 68.868 -0.008 0.000 0.933 74 T HN 0.397 nan 8.240 nan 0.000 0.447 75 V N 2.242 122.136 119.914 -0.034 0.000 2.680 75 V HA 0.803 4.923 4.120 0.000 0.000 0.309 75 V C -2.771 173.297 176.094 -0.043 0.000 1.052 75 V CA -3.117 59.176 62.300 -0.011 0.000 0.908 75 V CB 1.928 33.772 31.823 0.036 0.000 1.001 75 V HN 0.513 nan 8.190 nan 0.000 0.431 76 P HA 0.570 nan 4.420 nan 0.000 0.277 76 P C -0.076 177.230 177.300 0.010 0.000 1.240 76 P CA 0.376 63.479 63.100 0.005 0.000 0.798 76 P CB 1.891 33.595 31.700 0.007 0.000 0.979 77 G N 1.467 110.280 108.800 0.022 0.000 2.827 77 G HA2 0.576 4.536 3.960 0.000 0.000 0.296 77 G HA3 0.576 4.536 3.960 0.000 0.000 0.296 77 G C -2.953 171.960 174.900 0.022 0.000 1.362 77 G CA -1.228 43.884 45.100 0.019 0.000 0.809 77 G HN 0.274 nan 8.290 nan 0.000 0.522 78 P HA 0.241 nan 4.420 nan 0.000 0.264 78 P C -0.512 176.796 177.300 0.013 0.000 1.183 78 P CA 0.050 63.158 63.100 0.014 0.000 0.763 78 P CB 0.751 32.458 31.700 0.012 0.000 0.807 79 E N 1.829 122.033 120.200 0.008 0.000 2.299 79 E HA 0.046 4.396 4.350 0.000 0.000 0.272 79 E C 0.925 177.521 176.600 -0.006 0.000 1.043 79 E CA 0.218 56.618 56.400 0.001 0.000 0.895 79 E CB 0.337 30.032 29.700 -0.008 0.000 1.011 79 E HN 0.412 nan 8.360 nan 0.000 0.432 80 S N 4.006 119.702 115.700 -0.007 0.000 2.336 80 S HA -0.226 4.244 4.470 0.000 0.000 0.214 80 S C 0.173 174.756 174.600 -0.029 0.000 1.032 80 S CA 0.770 58.963 58.200 -0.011 0.000 1.001 80 S CB -0.998 62.199 63.200 -0.006 0.000 0.953 80 S HN 0.712 nan 8.310 nan 0.000 0.430 81 E N 1.932 122.102 120.200 -0.049 0.000 0.980 81 E HA -0.185 4.165 4.350 0.000 0.000 0.327 81 E C -1.132 175.425 176.600 -0.072 0.000 0.537 81 E CA 0.896 57.248 56.400 -0.080 0.000 1.202 81 E CB -1.392 28.261 29.700 -0.079 0.000 0.593 81 E HN 0.371 nan 8.360 nan 0.000 0.345 82 D N 3.464 123.816 120.400 -0.080 0.000 2.375 82 D HA 0.341 4.981 4.640 0.000 0.000 0.259 82 D C -0.954 175.305 176.300 -0.068 0.000 1.235 82 D CA -0.631 53.337 54.000 -0.054 0.000 0.924 82 D CB 0.376 41.162 40.800 -0.023 0.000 1.143 82 D HN 0.601 nan 8.370 nan 0.000 0.529 83 R N 1.223 121.677 120.500 -0.077 0.000 3.971 83 R HA 0.329 4.669 4.340 0.000 0.000 0.243 83 R C -3.157 173.108 176.300 -0.058 0.000 1.054 83 R CA -1.241 54.817 56.100 -0.069 0.000 1.243 83 R CB -0.369 29.830 30.300 -0.169 0.000 1.244 83 R HN -0.016 nan 8.270 nan 0.000 0.547 84 P HA 0.065 nan 4.420 nan 0.000 0.261 84 P C -0.642 176.650 177.300 -0.013 0.000 1.183 84 P CA -0.147 62.948 63.100 -0.009 0.000 0.761 84 P CB 0.359 32.065 31.700 0.010 0.000 0.785 85 I N 2.911 123.472 120.570 -0.015 0.000 2.281 85 I HA 0.184 4.354 4.170 0.000 0.000 0.293 85 I C 0.965 177.089 176.117 0.011 0.000 1.085 85 I CA -0.061 61.234 61.300 -0.007 0.000 1.257 85 I CB 0.317 38.316 38.000 -0.000 0.000 1.430 85 I HN 0.349 nan 8.210 nan 0.000 0.489 86 A N 8.409 131.239 122.820 0.016 0.000 3.004 86 A HA 0.482 4.802 4.320 0.000 0.000 0.252 86 A C 0.035 177.628 177.584 0.016 0.000 1.802 86 A CA 0.139 52.185 52.037 0.015 0.000 1.424 86 A CB -0.980 18.031 19.000 0.018 0.000 1.005 86 A HN 0.633 nan 8.150 nan 0.000 0.631 87 L N -0.039 121.198 121.223 0.024 0.000 2.445 87 L HA 0.751 5.091 4.340 0.000 0.000 0.262 87 L C -0.052 176.815 176.870 -0.004 0.000 0.974 87 L CA -0.593 54.271 54.840 0.039 0.000 0.822 87 L CB 2.249 44.371 42.059 0.105 0.000 1.339 87 L HN 0.306 nan 8.230 nan 0.000 0.409 88 A N 2.224 125.015 122.820 -0.049 0.000 2.374 88 A HA 0.784 5.104 4.320 0.000 0.000 0.317 88 A C -0.421 176.994 177.584 -0.282 0.000 1.094 88 A CA -0.784 51.167 52.037 -0.144 0.000 0.765 88 A CB 1.392 20.339 19.000 -0.089 0.000 1.268 88 A HN 0.690 nan 8.150 nan 0.000 0.438 89 R N 0.396 120.630 120.500 -0.443 0.000 2.873 89 R HA 0.118 4.458 4.340 0.000 0.000 0.267 89 R C 0.132 176.322 176.300 -0.183 0.000 1.009 89 R CA 0.703 56.508 56.100 -0.492 0.000 1.152 89 R CB 0.005 30.126 30.300 -0.298 0.000 1.047 89 R HN 0.768 nan 8.270 nan 0.000 0.470 90 T N -0.813 113.698 114.554 -0.071 0.000 2.959 90 T HA 0.297 4.647 4.350 0.000 0.000 0.254 90 T C -0.011 174.618 174.700 -0.117 0.000 1.003 90 T CA 0.483 62.553 62.100 -0.051 0.000 0.950 90 T CB 0.644 69.523 68.868 0.018 0.000 1.090 90 T HN 0.739 nan 8.240 nan 0.000 0.503 91 A N 0.593 123.356 122.820 -0.096 0.000 2.599 91 A HA 0.623 4.943 4.320 0.000 0.000 0.290 91 A C 0.367 177.935 177.584 -0.026 0.000 1.101 91 A CA -0.456 51.497 52.037 -0.139 0.000 0.674 91 A CB 0.620 19.390 19.000 -0.384 0.000 1.277 91 A HN 0.243 nan 8.150 nan 0.000 0.419 92 V N -1.552 118.350 119.914 -0.019 0.000 3.649 92 V HA 0.318 4.438 4.120 0.000 0.000 0.275 92 V C 0.731 176.868 176.094 0.073 0.000 1.281 92 V CA 0.917 63.230 62.300 0.020 0.000 1.143 92 V CB -0.276 31.547 31.823 0.000 0.000 0.892 92 V HN 0.806 nan 8.190 nan 0.000 0.441 93 S N 1.597 117.378 115.700 0.136 0.000 2.457 93 S HA 0.334 4.804 4.470 0.000 0.000 0.289 93 S C 0.174 174.947 174.600 0.289 0.000 1.163 93 S CA -0.541 57.791 58.200 0.220 0.000 1.078 93 S CB 0.536 63.929 63.200 0.322 0.000 0.987 93 S HN 0.550 nan 8.310 nan 0.000 0.482 94 E N 2.135 122.429 120.200 0.157 0.000 2.436 94 E HA 0.205 4.555 4.350 0.000 0.000 0.262 94 E C 1.213 177.833 176.600 0.033 0.000 1.063 94 E CA 1.155 57.617 56.400 0.104 0.000 0.944 94 E CB 0.403 30.127 29.700 0.041 0.000 0.950 94 E HN 1.116 nan 8.360 nan 0.000 0.444 95 G N 1.315 110.099 108.800 -0.027 0.000 2.141 95 G HA2 -0.248 3.712 3.960 0.000 0.000 0.231 95 G HA3 -0.248 3.712 3.960 0.000 0.000 0.231 95 G C -0.288 174.402 174.900 -0.350 0.000 0.984 95 G CA -0.230 44.748 45.100 -0.203 0.000 0.660 95 G HN 0.282 nan 8.290 nan 0.000 0.525 96 F N 0.495 120.467 119.950 0.037 0.000 2.522 96 F HA 0.636 5.163 4.527 0.000 0.000 0.324 96 F C -1.565 174.292 175.800 0.094 0.000 1.077 96 F CA -2.395 55.640 58.000 0.058 0.000 0.944 96 F CB 1.557 40.600 39.000 0.072 0.000 1.175 96 F HN -0.155 nan 8.300 nan 0.000 0.468 97 P HA 0.012 nan 4.420 nan 0.000 0.271 97 P C -1.209 176.329 177.300 0.396 0.000 1.233 97 P CA 0.223 63.445 63.100 0.205 0.000 0.795 97 P CB 0.266 32.069 31.700 0.171 0.000 0.936 98 H N -0.480 118.630 119.070 0.067 0.000 2.953 98 H HA 0.476 5.032 4.556 0.000 0.000 0.290 98 H C -0.369 174.984 175.328 0.042 0.000 1.113 98 H CA -1.076 55.000 56.048 0.047 0.000 1.454 98 H CB 0.996 30.778 29.762 0.033 0.000 1.525 98 H HN 0.444 nan 8.280 nan 0.000 0.505 99 A N 4.658 127.556 122.820 0.131 0.000 2.462 99 A HA 0.222 4.542 4.320 0.000 0.000 0.243 99 A C -2.256 175.356 177.584 0.046 0.000 1.076 99 A CA -1.106 50.980 52.037 0.081 0.000 0.773 99 A CB -0.038 18.993 19.000 0.052 0.000 1.010 99 A HN 0.393 nan 8.150 nan 0.000 0.493 100 P HA 0.068 nan 4.420 nan 0.000 0.266 100 P C 1.108 178.396 177.300 -0.021 0.000 1.195 100 P CA 0.511 63.603 63.100 -0.012 0.000 0.768 100 P CB 0.708 32.361 31.700 -0.078 0.000 0.838 101 T N -0.265 114.277 114.554 -0.019 0.000 2.851 101 T HA 0.095 4.445 4.350 0.000 0.000 0.262 101 T C 1.188 175.873 174.700 -0.025 0.000 1.043 101 T CA 1.154 63.242 62.100 -0.020 0.000 1.140 101 T CB -0.593 68.266 68.868 -0.015 0.000 0.872 101 T HN 0.430 nan 8.240 nan 0.000 0.446 102 G N 0.649 109.431 108.800 -0.030 0.000 3.387 102 G HA2 0.422 4.382 3.960 0.000 0.000 0.194 102 G HA3 0.422 4.382 3.960 0.000 0.000 0.194 102 G C -1.279 173.584 174.900 -0.062 0.000 1.417 102 G CA -0.173 44.907 45.100 -0.034 0.000 0.777 102 G HN 0.312 nan 8.290 nan 0.000 0.721 103 D N 1.264 121.630 120.400 -0.056 0.000 2.428 103 D HA 0.344 4.984 4.640 0.000 0.000 0.221 103 D C -0.995 175.237 176.300 -0.114 0.000 1.123 103 D CA -2.280 51.666 54.000 -0.089 0.000 0.869 103 D CB 1.846 42.623 40.800 -0.038 0.000 1.032 103 D HN -0.057 nan 8.370 nan 0.000 0.506 104 P HA -0.202 nan 4.420 nan 0.000 0.215 104 P C 1.797 179.024 177.300 -0.123 0.000 1.153 104 P CA 0.835 63.782 63.100 -0.254 0.000 0.853 104 P CB 0.250 31.567 31.700 -0.638 0.000 0.788 105 M N -0.689 118.807 119.600 -0.173 0.000 2.202 105 M HA -0.173 4.307 4.480 0.000 0.000 0.262 105 M C 2.178 178.579 176.300 0.169 0.000 1.063 105 M CA 1.811 57.102 55.300 -0.015 0.000 1.097 105 M CB -0.861 31.686 32.600 -0.089 0.000 1.382 105 M HN -0.044 nan 8.290 nan 0.000 0.413 106 K N 0.181 120.655 120.400 0.123 0.000 2.141 106 K HA -0.047 4.274 4.320 0.000 0.000 0.202 106 K C 1.297 177.974 176.600 0.129 0.000 1.045 106 K CA 0.957 57.330 56.287 0.143 0.000 0.971 106 K CB 0.094 32.642 32.500 0.080 0.000 0.795 106 K HN 0.142 nan 8.250 nan 0.000 0.459 107 D N 0.504 120.960 120.400 0.094 0.000 2.384 107 D HA -0.017 4.623 4.640 0.000 0.000 0.222 107 D C 0.196 176.612 176.300 0.193 0.000 0.976 107 D CA 1.256 55.323 54.000 0.113 0.000 0.915 107 D CB -0.206 40.626 40.800 0.053 0.000 0.896 107 D HN 0.470 nan 8.370 nan 0.000 0.523 108 G N 0.981 109.919 108.800 0.229 0.000 2.387 108 G HA2 -0.093 3.867 3.960 0.000 0.000 0.270 108 G HA3 -0.093 3.867 3.960 0.000 0.000 0.270 108 G C 0.183 175.201 174.900 0.196 0.000 0.957 108 G CA 0.448 45.748 45.100 0.334 0.000 1.352 108 G HN 0.426 nan 8.290 nan 0.000 0.457 109 V N -0.868 119.135 119.914 0.149 0.000 3.165 109 V HA 1.008 5.128 4.120 0.000 0.000 0.309 109 V C 1.692 177.880 176.094 0.156 0.000 1.267 109 V CA 0.212 62.575 62.300 0.105 0.000 1.067 109 V CB 1.073 32.939 31.823 0.071 0.000 1.082 109 V HN 2.467 nan 8.190 nan 0.000 0.451 110 G N 0.831 109.704 108.800 0.122 0.000 2.672 110 G HA2 -0.245 3.715 3.960 0.000 0.000 0.324 110 G HA3 -0.245 3.715 3.960 0.000 0.000 0.324 110 G C -0.716 174.238 174.900 0.091 0.000 1.286 110 G CA 0.834 46.009 45.100 0.125 0.000 1.004 110 G HN 1.079 nan 8.290 nan 0.000 0.548 111 P HA 0.322 nan 4.420 nan 0.000 0.242 111 P C 0.398 177.728 177.300 0.051 0.000 1.197 111 P CA 1.708 64.808 63.100 0.001 0.000 0.765 111 P CB 0.131 31.756 31.700 -0.125 0.000 0.936 112 A N -0.581 122.325 122.820 0.143 0.000 2.985 112 A HA 0.481 4.801 4.320 0.000 0.000 0.303 112 A C 0.354 178.071 177.584 0.222 0.000 1.048 112 A CA -0.232 51.903 52.037 0.163 0.000 1.016 112 A CB -0.007 19.102 19.000 0.182 0.000 1.118 112 A HN 0.001 nan 8.150 nan 0.000 0.529 113 S N 0.991 116.800 115.700 0.182 0.000 2.722 113 S HA 0.812 5.282 4.470 0.000 0.000 0.292 113 S C -0.535 174.229 174.600 0.274 0.000 1.135 113 S CA -0.529 57.777 58.200 0.176 0.000 1.003 113 S CB 0.986 64.211 63.200 0.041 0.000 1.067 113 S HN 0.769 nan 8.310 nan 0.000 0.546 114 W N -0.732 120.587 121.300 0.031 0.000 3.118 114 W HA 0.706 5.366 4.660 0.000 0.000 0.328 114 W C -2.097 174.431 176.519 0.016 0.000 1.239 114 W CA -1.018 56.341 57.345 0.024 0.000 1.176 114 W CB -0.008 29.467 29.460 0.024 0.000 1.433 114 W HN 0.336 nan 8.180 nan 0.000 0.562 115 V N 2.302 122.283 119.914 0.112 0.000 2.612 115 V HA 0.520 4.641 4.120 0.000 0.000 0.301 115 V C 0.865 177.001 176.094 0.069 0.000 1.046 115 V CA -0.504 61.767 62.300 -0.049 0.000 0.946 115 V CB 1.342 33.169 31.823 0.007 0.000 1.003 115 V HN 0.740 nan 8.190 nan 0.000 0.459 116 A N 4.472 127.252 122.820 -0.066 0.000 2.958 116 A HA 0.189 4.509 4.320 0.000 0.000 0.247 116 A C 0.867 178.512 177.584 0.102 0.000 1.679 116 A CA -0.122 51.954 52.037 0.066 0.000 1.345 116 A CB -0.874 18.109 19.000 -0.030 0.000 1.013 116 A HN 0.796 nan 8.150 nan 0.000 0.641 117 R N 0.225 120.803 120.500 0.130 0.000 2.784 117 R HA 0.111 4.451 4.340 0.000 0.000 0.266 117 R C 0.681 177.032 176.300 0.085 0.000 1.044 117 R CA -0.456 55.699 56.100 0.092 0.000 1.151 117 R CB 0.491 30.846 30.300 0.091 0.000 1.037 117 R HN 0.622 nan 8.270 nan 0.000 0.478 118 R N 1.432 121.969 120.500 0.061 0.000 2.523 118 R HA -0.157 4.183 4.340 0.000 0.000 0.281 118 R C -0.268 176.061 176.300 0.049 0.000 0.969 118 R CA 0.332 56.464 56.100 0.052 0.000 1.093 118 R CB 0.260 30.586 30.300 0.044 0.000 0.917 118 R HN 0.476 nan 8.270 nan 0.000 0.408 119 D N 5.690 126.116 120.400 0.044 0.000 2.688 119 D HA 0.198 4.838 4.640 0.000 0.000 0.228 119 D C -0.878 175.434 176.300 0.019 0.000 1.116 119 D CA 0.160 54.178 54.000 0.030 0.000 1.023 119 D CB -0.356 40.460 40.800 0.028 0.000 1.100 119 D HN 0.346 nan 8.370 nan 0.000 0.487 120 L N 1.653 122.888 121.223 0.020 0.000 2.518 120 L HA 0.434 4.774 4.340 0.000 0.000 0.257 120 L C -2.433 174.446 176.870 0.016 0.000 0.980 120 L CA -1.944 52.906 54.840 0.016 0.000 0.837 120 L CB 3.055 45.126 42.059 0.020 0.000 1.410 120 L HN -0.048 nan 8.230 nan 0.000 0.410 121 P HA 0.067 nan 4.420 nan 0.000 0.274 121 P C -1.122 176.188 177.300 0.017 0.000 1.231 121 P CA -0.242 62.872 63.100 0.024 0.000 0.790 121 P CB 0.993 32.712 31.700 0.032 0.000 0.951 122 E N 1.430 121.647 120.200 0.029 0.000 2.316 122 E HA 0.236 4.586 4.350 0.000 0.000 0.275 122 E C -0.878 175.715 176.600 -0.010 0.000 1.029 122 E CA -0.515 55.895 56.400 0.015 0.000 0.871 122 E CB 0.220 29.939 29.700 0.032 0.000 1.022 122 E HN 0.218 nan 8.360 nan 0.000 0.418 123 L N 4.505 125.688 121.223 -0.067 0.000 2.322 123 L HA 0.263 4.603 4.340 0.000 0.000 0.279 123 L C 0.052 176.863 176.870 -0.100 0.000 1.036 123 L CA -0.392 54.358 54.840 -0.150 0.000 0.807 123 L CB 1.347 43.140 42.059 -0.442 0.000 1.226 123 L HN 0.678 nan 8.230 nan 0.000 0.433 124 D N 0.703 121.066 120.400 -0.061 0.000 2.425 124 D HA 0.246 4.886 4.640 0.000 0.000 0.274 124 D C 1.333 177.616 176.300 -0.027 0.000 1.242 124 D CA 0.029 54.006 54.000 -0.038 0.000 1.060 124 D CB 0.105 40.879 40.800 -0.043 0.000 1.112 124 D HN 0.530 nan 8.370 nan 0.000 0.561 125 G N -1.734 106.982 108.800 -0.139 0.000 2.450 125 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 125 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 125 G C 1.242 176.085 174.900 -0.095 0.000 1.130 125 G CA 0.856 45.866 45.100 -0.150 0.000 0.760 125 G HN 0.523 nan 8.290 nan 0.000 0.557 126 H N -0.014 119.062 119.070 0.010 0.000 2.403 126 H HA 0.156 4.712 4.556 0.000 0.000 0.298 126 H C 2.262 177.572 175.328 -0.030 0.000 1.059 126 H CA 1.213 57.217 56.048 -0.073 0.000 1.363 126 H CB 0.146 29.738 29.762 -0.284 0.000 1.410 126 H HN 0.482 nan 8.280 nan 0.000 0.528 127 G N -0.215 108.608 108.800 0.037 0.000 2.321 127 G HA2 -0.139 3.821 3.960 0.000 0.000 0.174 127 G HA3 -0.139 3.821 3.960 0.000 0.000 0.174 127 G C -0.266 174.682 174.900 0.079 0.000 1.008 127 G CA -0.488 44.593 45.100 -0.031 0.000 0.739 127 G HN 0.489 nan 8.290 nan 0.000 0.502 128 H N 0.642 119.709 119.070 -0.006 0.000 2.488 128 H HA 0.377 4.933 4.556 0.000 0.000 0.347 128 H C 0.323 175.630 175.328 -0.036 0.000 1.174 128 H CA -1.033 55.012 56.048 -0.005 0.000 1.307 128 H CB 0.726 30.515 29.762 0.044 0.000 1.517 128 H HN 0.059 nan 8.280 nan 0.000 0.554 129 N N 1.422 120.177 118.700 0.091 0.000 2.329 129 N HA -0.106 4.634 4.740 0.000 0.000 0.237 129 N C 1.014 176.556 175.510 0.053 0.000 1.258 129 N CA 0.438 53.514 53.050 0.042 0.000 0.866 129 N CB 0.974 39.477 38.487 0.026 0.000 1.102 129 N HN 0.617 nan 8.380 nan 0.000 0.440 130 K N 0.887 121.314 120.400 0.046 0.000 2.211 130 K HA 0.210 4.530 4.320 0.000 0.000 0.201 130 K C 0.129 176.761 176.600 0.054 0.000 1.052 130 K CA 0.611 56.924 56.287 0.044 0.000 0.973 130 K CB 0.328 32.853 32.500 0.040 0.000 0.766 130 K HN 0.486 nan 8.250 nan 0.000 0.466 131 I N 1.835 122.465 120.570 0.101 0.000 2.433 131 I HA 0.284 4.454 4.170 0.000 0.000 0.292 131 I C -0.946 175.254 176.117 0.138 0.000 1.001 131 I CA -0.825 60.577 61.300 0.169 0.000 1.119 131 I CB 1.983 40.184 38.000 0.335 0.000 1.289 131 I HN -0.087 nan 8.210 nan 0.000 0.438 132 K N 6.073 126.471 120.400 -0.004 0.000 2.469 132 K HA 0.501 4.821 4.320 0.000 0.000 0.254 132 K C -2.801 173.514 176.600 -0.476 0.000 0.939 132 K CA -1.862 54.280 56.287 -0.241 0.000 0.812 132 K CB 2.379 34.738 32.500 -0.236 0.000 1.301 132 K HN 0.149 nan 8.250 nan 0.000 0.433 133 P HA 0.091 nan 4.420 nan 0.000 0.276 133 P C 0.498 177.521 177.300 -0.461 0.000 1.264 133 P CA -0.034 62.457 63.100 -1.016 0.000 0.769 133 P CB 0.583 31.583 31.700 -1.167 0.000 0.840 134 M N 3.713 123.140 119.600 -0.289 0.000 2.153 134 M HA -0.278 4.202 4.480 0.000 0.000 0.253 134 M C 0.873 177.110 176.300 -0.104 0.000 1.081 134 M CA 1.830 57.040 55.300 -0.151 0.000 1.076 134 M CB -0.067 32.508 32.600 -0.042 0.000 1.350 134 M HN 0.121 nan 8.290 nan 0.000 0.401 135 K N 0.186 120.511 120.400 -0.126 0.000 2.743 135 K HA 0.115 4.435 4.320 0.000 0.000 0.219 135 K C 0.441 176.978 176.600 -0.106 0.000 1.003 135 K CA 0.771 57.007 56.287 -0.084 0.000 1.156 135 K CB -0.425 32.031 32.500 -0.075 0.000 0.932 135 K HN 0.507 nan 8.250 nan 0.000 0.490 136 A N -1.014 121.728 122.820 -0.130 0.000 2.709 136 A HA 0.367 4.687 4.320 0.000 0.000 0.212 136 A C 0.595 178.117 177.584 -0.104 0.000 1.280 136 A CA 0.057 52.017 52.037 -0.128 0.000 1.034 136 A CB 0.228 19.112 19.000 -0.194 0.000 1.255 136 A HN 0.201 nan 8.150 nan 0.000 0.547 137 A N 0.255 123.021 122.820 -0.088 0.000 2.327 137 A HA 0.602 4.922 4.320 0.000 0.000 0.255 137 A C 0.934 178.584 177.584 0.111 0.000 1.099 137 A CA 0.399 52.405 52.037 -0.051 0.000 0.801 137 A CB 0.093 19.029 19.000 -0.108 0.000 1.062 137 A HN 1.539 nan 8.150 nan 0.000 0.496 138 A N -0.005 122.961 122.820 0.243 0.000 3.258 138 A HA 0.524 4.844 4.320 0.000 0.000 0.275 138 A C 1.008 178.748 177.584 0.261 0.000 1.452 138 A CA 0.408 52.582 52.037 0.229 0.000 1.120 138 A CB -1.378 17.745 19.000 0.205 0.000 1.107 138 A HN 2.641 nan 8.150 nan 0.000 0.651 139 G N -0.624 108.337 108.800 0.267 0.000 2.580 139 G HA2 -0.135 3.825 3.960 0.000 0.000 0.204 139 G HA3 -0.135 3.825 3.960 0.000 0.000 0.204 139 G C -0.583 174.374 174.900 0.096 0.000 1.107 139 G CA -0.655 44.528 45.100 0.139 0.000 0.881 139 G HN 0.326 nan 8.290 nan 0.000 0.497 140 F N 3.028 123.032 119.950 0.091 0.000 2.375 140 F HA 0.507 5.034 4.527 0.000 0.000 0.361 140 F C 1.006 176.876 175.800 0.116 0.000 1.117 140 F CA -1.150 56.910 58.000 0.100 0.000 1.037 140 F CB 0.941 39.958 39.000 0.027 0.000 1.192 140 F HN 0.424 nan 8.300 nan 0.000 0.452 141 H N 0.990 120.108 119.070 0.080 0.000 2.517 141 H HA 0.565 5.121 4.556 0.000 0.000 0.346 141 H C -0.671 174.700 175.328 0.072 0.000 1.222 141 H CA -1.295 54.788 56.048 0.060 0.000 1.314 141 H CB 0.972 30.742 29.762 0.014 0.000 1.609 141 H HN 0.248 nan 8.280 nan 0.000 0.571 142 V N 2.621 122.571 119.914 0.060 0.000 2.174 142 V HA 0.038 4.158 4.120 0.000 0.000 0.259 142 V C 1.085 177.178 176.094 -0.002 0.000 1.261 142 V CA 0.345 62.645 62.300 0.000 0.000 1.137 142 V CB -0.396 31.454 31.823 0.044 0.000 1.290 142 V HN 0.870 nan 8.190 nan 0.000 0.486 143 S N 1.342 116.976 115.700 -0.109 0.000 2.554 143 S HA 0.225 4.695 4.470 0.000 0.000 0.226 143 S C 1.718 176.302 174.600 -0.027 0.000 0.980 143 S CA 0.373 58.563 58.200 -0.016 0.000 0.939 143 S CB 0.649 63.863 63.200 0.024 0.000 0.832 143 S HN 0.648 nan 8.310 nan 0.000 0.486 144 A N 1.399 124.196 122.820 -0.039 0.000 2.015 144 A HA 0.513 4.833 4.320 0.000 0.000 0.219 144 A C 1.720 179.306 177.584 0.003 0.000 1.163 144 A CA 1.383 53.410 52.037 -0.016 0.000 0.646 144 A CB -0.800 18.195 19.000 -0.009 0.000 0.806 144 A HN 1.199 nan 8.150 nan 0.000 0.448 145 G N -0.628 108.178 108.800 0.011 0.000 1.838 145 G HA2 0.057 4.017 3.960 0.000 0.000 0.067 145 G HA3 0.057 4.017 3.960 0.000 0.000 0.067 145 G C -0.399 174.515 174.900 0.022 0.000 1.666 145 G CA -0.041 45.069 45.100 0.017 0.000 1.135 145 G HN 0.722 nan 8.290 nan 0.000 0.333 146 K N 1.924 122.337 120.400 0.023 0.000 2.183 146 K HA 0.432 4.752 4.320 0.000 0.000 0.274 146 K C -0.858 175.761 176.600 0.031 0.000 1.009 146 K CA -0.845 55.458 56.287 0.026 0.000 0.888 146 K CB 1.631 34.146 32.500 0.026 0.000 1.078 146 K HN 0.354 nan 8.250 nan 0.000 0.459 147 N N 5.202 123.922 118.700 0.034 0.000 2.411 147 N HA 0.072 4.812 4.740 0.000 0.000 0.259 147 N C -1.596 173.939 175.510 0.042 0.000 1.103 147 N CA -1.350 51.724 53.050 0.039 0.000 0.954 147 N CB 0.968 39.479 38.487 0.039 0.000 1.085 147 N HN 0.454 nan 8.380 nan 0.000 0.485 148 P HA 0.100 nan 4.420 nan 0.000 0.235 148 P C 0.529 177.865 177.300 0.059 0.000 1.177 148 P CA 0.235 63.368 63.100 0.055 0.000 0.785 148 P CB 0.533 32.270 31.700 0.063 0.000 0.885 149 I N 0.679 121.284 120.570 0.058 0.000 2.664 149 I HA 0.108 4.278 4.170 0.000 0.000 0.284 149 I C 1.704 177.849 176.117 0.047 0.000 1.154 149 I CA 1.288 62.622 61.300 0.057 0.000 1.402 149 I CB -0.319 37.712 38.000 0.052 0.000 1.395 149 I HN 0.198 nan 8.210 nan 0.000 0.545 150 G N 5.433 114.261 108.800 0.047 0.000 2.784 150 G HA2 -0.213 3.747 3.960 0.000 0.000 0.204 150 G HA3 -0.213 3.747 3.960 0.000 0.000 0.204 150 G C 0.276 175.198 174.900 0.036 0.000 1.300 150 G CA -0.637 44.486 45.100 0.038 0.000 0.863 150 G HN 0.437 nan 8.290 nan 0.000 0.541 151 L N 4.009 125.255 121.223 0.038 0.000 2.536 151 L HA 0.208 4.548 4.340 0.000 0.000 0.294 151 L C -0.892 176.002 176.870 0.039 0.000 1.257 151 L CA -0.735 54.127 54.840 0.037 0.000 0.850 151 L CB -0.154 41.930 42.059 0.041 0.000 1.105 151 L HN 0.304 nan 8.230 nan 0.000 0.517 152 P HA 0.111 nan 4.420 nan 0.000 0.274 152 P C -0.977 176.345 177.300 0.037 0.000 1.260 152 P CA -0.269 62.844 63.100 0.023 0.000 0.793 152 P CB 1.091 32.796 31.700 0.008 0.000 1.048 153 V N 0.903 120.826 119.914 0.015 0.000 2.462 153 V HA 0.306 4.426 4.120 0.000 0.000 0.288 153 V C 0.541 176.593 176.094 -0.071 0.000 1.020 153 V CA -0.602 61.721 62.300 0.038 0.000 0.857 153 V CB 1.125 33.014 31.823 0.110 0.000 1.013 153 V HN 0.640 nan 8.190 nan 0.000 0.431 154 R N 3.132 123.628 120.500 -0.006 0.000 2.758 154 R HA 0.911 5.251 4.340 0.000 0.000 0.265 154 R C 0.242 176.539 176.300 -0.006 0.000 1.016 154 R CA -0.481 55.584 56.100 -0.058 0.000 1.040 154 R CB 1.680 32.006 30.300 0.043 0.000 1.152 154 R HN 0.629 nan 8.270 nan 0.000 0.503 155 G N -0.785 107.992 108.800 -0.038 0.000 2.552 155 G HA2 0.261 4.221 3.960 0.000 0.000 0.318 155 G HA3 0.261 4.221 3.960 0.000 0.000 0.318 155 G C 0.746 175.687 174.900 0.068 0.000 1.240 155 G CA -0.628 44.528 45.100 0.093 0.000 1.002 155 G HN 0.962 nan 8.290 nan 0.000 0.493 156 C N -0.609 118.720 119.300 0.048 0.000 2.413 156 C HA -0.006 4.454 4.460 0.000 0.000 0.292 156 C C 1.547 176.603 174.990 0.111 0.000 1.435 156 C CA 0.858 59.923 59.018 0.079 0.000 1.791 156 C CB -1.013 26.753 27.740 0.043 0.000 1.784 156 C HN 0.695 nan 8.230 nan 0.000 0.548 157 D N 0.464 120.916 120.400 0.086 0.000 2.339 157 D HA 0.044 4.684 4.640 0.000 0.000 0.217 157 D C 1.383 177.718 176.300 0.058 0.000 1.050 157 D CA 0.169 54.206 54.000 0.063 0.000 0.856 157 D CB -0.359 40.468 40.800 0.044 0.000 0.922 157 D HN 0.656 nan 8.370 nan 0.000 0.518 158 L N -1.229 120.047 121.223 0.089 0.000 5.081 158 L HA -0.188 4.152 4.340 0.000 0.000 0.423 158 L C -0.166 176.722 176.870 0.029 0.000 1.019 158 L CA 1.028 55.915 54.840 0.078 0.000 1.223 158 L CB -1.367 40.723 42.059 0.052 0.000 1.940 158 L HN 0.085 nan 8.230 nan 0.000 0.675 159 E N 1.235 121.435 120.200 -0.000 0.000 2.313 159 E HA 0.454 4.804 4.350 0.000 0.000 0.276 159 E C 0.299 176.843 176.600 -0.093 0.000 1.031 159 E CA -0.339 56.038 56.400 -0.038 0.000 0.857 159 E CB 1.207 30.883 29.700 -0.041 0.000 1.040 159 E HN 0.235 nan 8.360 nan 0.000 0.408 160 I N 1.050 121.565 120.570 -0.091 0.000 2.779 160 I HA 0.079 4.249 4.170 0.000 0.000 0.285 160 I C 1.041 177.027 176.117 -0.219 0.000 1.134 160 I CA 0.253 61.472 61.300 -0.135 0.000 1.398 160 I CB 0.720 38.674 38.000 -0.077 0.000 1.404 160 I HN 0.522 nan 8.210 nan 0.000 0.587 161 A N 3.607 126.229 122.820 -0.329 0.000 2.671 161 A HA 0.673 4.994 4.320 0.000 0.000 0.265 161 A C 0.350 177.801 177.584 -0.223 0.000 1.148 161 A CA 0.308 52.112 52.037 -0.389 0.000 0.977 161 A CB 0.258 18.717 19.000 -0.902 0.000 1.242 161 A HN 1.033 nan 8.150 nan 0.000 0.591 162 G N 0.117 108.840 108.800 -0.130 0.000 2.369 162 G HA2 0.417 4.377 3.960 0.000 0.000 0.293 162 G HA3 0.417 4.377 3.960 0.000 0.000 0.293 162 G C -1.294 173.606 174.900 0.000 0.000 1.301 162 G CA -0.234 44.846 45.100 -0.034 0.000 0.913 162 G HN 0.852 nan 8.290 nan 0.000 0.540 163 K N -1.165 119.253 120.400 0.030 0.000 2.395 163 K HA 0.789 5.109 4.320 0.000 0.000 0.247 163 K C -0.618 176.021 176.600 0.066 0.000 0.973 163 K CA -1.009 55.304 56.287 0.043 0.000 0.828 163 K CB 2.497 35.016 32.500 0.031 0.000 1.272 163 K HN 0.497 nan 8.250 nan 0.000 0.439 164 V N 3.085 123.042 119.914 0.072 0.000 2.485 164 V HA -0.035 4.086 4.120 0.000 0.000 0.287 164 V C 0.871 177.012 176.094 0.078 0.000 1.022 164 V CA -0.094 62.257 62.300 0.086 0.000 1.067 164 V CB 0.826 32.700 31.823 0.085 0.000 0.967 164 V HN 0.739 nan 8.190 nan 0.000 0.479 165 V N 3.161 123.130 119.914 0.092 0.000 3.085 165 V HA 0.229 4.349 4.120 0.000 0.000 0.245 165 V C 0.394 176.537 176.094 0.082 0.000 1.114 165 V CA 0.866 63.214 62.300 0.079 0.000 1.108 165 V CB 0.237 32.108 31.823 0.080 0.000 0.798 165 V HN 0.989 nan 8.190 nan 0.000 0.471 166 D N -1.726 118.747 120.400 0.122 0.000 2.648 166 D HA 0.403 5.044 4.640 0.000 0.000 0.244 166 D C -1.468 174.950 176.300 0.197 0.000 1.244 166 D CA -0.450 53.617 54.000 0.111 0.000 0.772 166 D CB 1.565 42.395 40.800 0.051 0.000 1.379 166 D HN 0.034 nan 8.370 nan 0.000 0.428 167 I N 2.160 122.815 120.570 0.142 0.000 2.354 167 I HA 0.382 4.552 4.170 0.000 0.000 0.292 167 I C -0.568 175.668 176.117 0.199 0.000 0.989 167 I CA -0.764 60.657 61.300 0.202 0.000 1.188 167 I CB 1.021 39.092 38.000 0.118 0.000 1.342 167 I HN 0.282 nan 8.210 nan 0.000 0.457 168 W N 5.994 127.331 121.300 0.060 0.000 2.316 168 W HA 0.495 5.155 4.660 0.000 0.000 0.311 168 W C -0.321 176.207 176.519 0.015 0.000 1.217 168 W CA -0.349 57.029 57.345 0.055 0.000 1.199 168 W CB 0.908 30.463 29.460 0.159 0.000 1.202 168 W HN 0.057 nan 8.180 nan 0.000 0.528 169 V N 2.364 122.331 119.914 0.089 0.000 2.715 169 V HA 0.156 4.276 4.120 0.000 0.000 0.310 169 V C -0.565 175.506 176.094 -0.039 0.000 1.054 169 V CA -1.030 61.254 62.300 -0.026 0.000 0.928 169 V CB 2.000 33.688 31.823 -0.224 0.000 1.007 169 V HN 0.414 nan 8.190 nan 0.000 0.437 170 D N 2.846 123.234 120.400 -0.021 0.000 2.563 170 D HA 0.252 4.892 4.640 0.000 0.000 0.222 170 D C 1.357 177.642 176.300 -0.025 0.000 1.145 170 D CA -0.322 53.677 54.000 -0.002 0.000 1.001 170 D CB 0.156 40.964 40.800 0.014 0.000 1.049 170 D HN 0.338 nan 8.370 nan 0.000 0.515 171 I N 3.749 124.253 120.570 -0.110 0.000 2.181 171 I HA -0.296 3.874 4.170 0.000 0.000 0.240 171 I C -0.488 175.694 176.117 0.108 0.000 1.006 171 I CA 1.628 62.882 61.300 -0.076 0.000 1.284 171 I CB -2.379 35.587 38.000 -0.058 0.000 0.990 171 I HN 0.469 nan 8.210 nan 0.000 0.408 172 P HA -0.174 nan 4.420 nan 0.000 0.205 172 P C 1.344 178.689 177.300 0.074 0.000 1.193 172 P CA 1.649 64.790 63.100 0.068 0.000 0.929 172 P CB -0.228 31.489 31.700 0.028 0.000 0.772 173 E N -0.895 119.335 120.200 0.050 0.000 2.463 173 E HA -0.112 4.238 4.350 0.000 0.000 0.201 173 E C 0.579 177.220 176.600 0.068 0.000 1.045 173 E CA 0.237 56.664 56.400 0.044 0.000 0.872 173 E CB -0.790 28.924 29.700 0.022 0.000 0.797 173 E HN 0.331 nan 8.360 nan 0.000 0.538 174 Q N -0.050 119.814 119.800 0.107 0.000 2.443 174 Q HA -0.231 4.109 4.340 0.000 0.000 0.362 174 Q C -1.181 174.885 176.000 0.111 0.000 1.423 174 Q CA 0.675 56.584 55.803 0.176 0.000 1.037 174 Q CB -1.088 27.780 28.738 0.216 0.000 1.208 174 Q HN 0.405 nan 8.270 nan 0.000 0.334 175 M N -0.871 118.771 119.600 0.070 0.000 2.426 175 M HA 0.764 5.244 4.480 0.000 0.000 0.289 175 M C -0.927 175.384 176.300 0.019 0.000 1.168 175 M CA -0.380 54.942 55.300 0.037 0.000 0.933 175 M CB 1.420 34.027 32.600 0.012 0.000 1.750 175 M HN 0.146 nan 8.290 nan 0.000 0.494 176 A N 2.351 125.182 122.820 0.019 0.000 2.511 176 A HA 0.501 4.821 4.320 0.000 0.000 0.242 176 A C 0.366 177.927 177.584 -0.038 0.000 1.069 176 A CA -0.202 51.848 52.037 0.022 0.000 0.763 176 A CB 0.143 19.164 19.000 0.035 0.000 1.001 176 A HN 1.018 nan 8.150 nan 0.000 0.498 177 R N 0.308 120.773 120.500 -0.058 0.000 2.513 177 R HA 0.282 4.622 4.340 0.000 0.000 0.245 177 R C -1.187 174.744 176.300 -0.616 0.000 0.908 177 R CA 0.282 56.191 56.100 -0.318 0.000 1.023 177 R CB 0.637 30.733 30.300 -0.339 0.000 1.338 177 R HN 0.650 nan 8.270 nan 0.000 0.575 178 F N 0.056 120.026 119.950 0.033 0.000 2.631 178 F HA 0.458 4.985 4.527 0.000 0.000 0.308 178 F C -0.891 174.926 175.800 0.028 0.000 1.097 178 F CA -0.840 57.123 58.000 -0.062 0.000 0.952 178 F CB 1.687 40.502 39.000 -0.308 0.000 1.307 178 F HN -0.297 nan 8.300 nan 0.000 0.450 179 L N 1.984 123.337 121.223 0.217 0.000 2.345 179 L HA 0.373 4.713 4.340 0.000 0.000 0.274 179 L C -0.384 176.566 176.870 0.133 0.000 0.999 179 L CA -0.495 54.454 54.840 0.182 0.000 0.849 179 L CB 1.750 43.887 42.059 0.131 0.000 1.220 179 L HN 0.624 nan 8.230 nan 0.000 0.422 180 E N 3.618 123.948 120.200 0.217 0.000 2.029 180 E HA 0.183 4.533 4.350 0.000 0.000 0.276 180 E C -1.153 175.532 176.600 0.143 0.000 1.163 180 E CA -0.267 56.244 56.400 0.186 0.000 0.909 180 E CB 1.356 31.299 29.700 0.405 0.000 1.046 180 E HN 0.319 nan 8.360 nan 0.000 0.406 181 V N 5.226 125.204 119.914 0.107 0.000 2.357 181 V HA 0.190 4.311 4.120 0.000 0.000 0.284 181 V C -0.332 175.819 176.094 0.095 0.000 1.018 181 V CA -0.624 61.743 62.300 0.112 0.000 0.841 181 V CB 1.455 33.368 31.823 0.151 0.000 0.991 181 V HN 0.804 nan 8.190 nan 0.000 0.437 182 E N 6.130 126.375 120.200 0.076 0.000 2.376 182 E HA 0.261 4.611 4.350 0.000 0.000 0.266 182 E C -0.447 176.183 176.600 0.050 0.000 1.009 182 E CA -0.321 56.113 56.400 0.056 0.000 0.902 182 E CB 0.731 30.458 29.700 0.044 0.000 0.972 182 E HN 0.736 nan 8.360 nan 0.000 0.439 183 L N 3.846 125.096 121.223 0.045 0.000 2.567 183 L HA 0.221 4.561 4.340 0.000 0.000 0.238 183 L C 1.704 178.583 176.870 0.014 0.000 1.168 183 L CA -0.519 54.343 54.840 0.036 0.000 0.817 183 L CB 0.086 42.173 42.059 0.047 0.000 1.409 183 L HN 0.621 nan 8.230 nan 0.000 0.502 184 K N 0.245 120.646 120.400 0.003 0.000 2.288 184 K HA -0.118 4.202 4.320 0.000 0.000 0.201 184 K C 0.653 177.254 176.600 0.001 0.000 1.048 184 K CA 1.241 57.526 56.287 -0.003 0.000 0.956 184 K CB 0.050 32.543 32.500 -0.012 0.000 0.746 184 K HN 0.756 nan 8.250 nan 0.000 0.461 185 D N -1.403 118.999 120.400 0.004 0.000 2.434 185 D HA 0.163 4.803 4.640 0.000 0.000 0.232 185 D C 0.916 177.218 176.300 0.003 0.000 1.166 185 D CA 0.351 54.353 54.000 0.002 0.000 0.830 185 D CB 0.503 41.304 40.800 0.001 0.000 0.960 185 D HN 0.291 nan 8.370 nan 0.000 0.497 186 G N 0.514 109.317 108.800 0.006 0.000 2.990 186 G HA2 -0.385 3.575 3.960 0.000 0.000 0.225 186 G HA3 -0.385 3.575 3.960 0.000 0.000 0.225 186 G C 0.794 175.700 174.900 0.010 0.000 1.304 186 G CA 0.430 45.534 45.100 0.007 0.000 0.816 186 G HN 0.941 nan 8.290 nan 0.000 0.528 187 S N -0.003 115.700 115.700 0.006 0.000 2.592 187 S HA 0.516 4.986 4.470 0.000 0.000 0.256 187 S C 0.246 174.854 174.600 0.015 0.000 1.369 187 S CA 1.296 59.498 58.200 0.004 0.000 0.984 187 S CB 1.574 64.769 63.200 -0.008 0.000 0.919 187 S HN 1.559 nan 8.310 nan 0.000 0.576 188 T N -0.333 114.229 114.554 0.013 0.000 2.901 188 T HA 0.658 5.008 4.350 0.000 0.000 0.293 188 T C -1.246 173.449 174.700 -0.007 0.000 1.084 188 T CA -0.930 61.185 62.100 0.025 0.000 1.008 188 T CB 1.015 69.915 68.868 0.053 0.000 1.170 188 T HN 0.658 nan 8.240 nan 0.000 0.509 189 R N 1.439 121.934 120.500 -0.007 0.000 2.888 189 R HA 0.631 4.971 4.340 0.000 0.000 0.264 189 R C -1.142 175.085 176.300 -0.123 0.000 1.045 189 R CA -0.819 55.234 56.100 -0.077 0.000 0.962 189 R CB 1.298 31.566 30.300 -0.053 0.000 1.210 189 R HN 0.563 nan 8.270 nan 0.000 0.479 190 L N 1.833 122.909 121.223 -0.245 0.000 2.329 190 L HA 0.500 4.841 4.340 0.000 0.000 0.279 190 L C -0.736 176.035 176.870 -0.164 0.000 1.014 190 L CA -0.913 53.722 54.840 -0.343 0.000 0.814 190 L CB 1.389 42.977 42.059 -0.785 0.000 1.257 190 L HN 0.102 nan 8.230 nan 0.000 0.424 191 L N 4.111 125.343 121.223 0.014 0.000 2.365 191 L HA 0.500 4.841 4.340 0.000 0.000 0.273 191 L C -2.400 174.613 176.870 0.237 0.000 1.000 191 L CA -1.846 53.046 54.840 0.087 0.000 0.819 191 L CB 2.098 44.177 42.059 0.034 0.000 1.284 191 L HN 0.243 nan 8.230 nan 0.000 0.418 192 P HA 0.166 nan 4.420 nan 0.000 0.274 192 P C 1.100 178.346 177.300 -0.090 0.000 1.291 192 P CA -0.330 62.745 63.100 -0.041 0.000 0.815 192 P CB 0.559 32.255 31.700 -0.007 0.000 0.897 193 M N 2.531 122.040 119.600 -0.151 0.000 2.190 193 M HA -0.307 4.173 4.480 0.000 0.000 0.252 193 M C 1.517 177.781 176.300 -0.060 0.000 1.076 193 M CA 2.303 57.553 55.300 -0.085 0.000 1.079 193 M CB -1.288 31.246 32.600 -0.109 0.000 1.303 193 M HN 0.410 nan 8.290 nan 0.000 0.412 194 Q N -1.137 118.613 119.800 -0.084 0.000 2.376 194 Q HA -0.085 4.256 4.340 0.000 0.000 0.211 194 Q C 1.273 177.252 176.000 -0.036 0.000 0.986 194 Q CA 1.118 56.888 55.803 -0.055 0.000 0.886 194 Q CB -0.160 28.540 28.738 -0.064 0.000 0.927 194 Q HN 0.449 nan 8.270 nan 0.000 0.457 195 M N -0.171 119.407 119.600 -0.037 0.000 2.475 195 M HA 0.216 4.696 4.480 0.000 0.000 0.261 195 M C -0.362 175.924 176.300 -0.023 0.000 1.177 195 M CA -0.122 55.158 55.300 -0.032 0.000 0.979 195 M CB -0.134 32.441 32.600 -0.042 0.000 1.482 195 M HN -0.081 nan 8.290 nan 0.000 0.484 196 V N -1.864 118.049 119.914 -0.003 0.000 2.733 196 V HA 0.573 4.693 4.120 0.000 0.000 0.306 196 V C -0.769 175.352 176.094 0.044 0.000 1.084 196 V CA -1.144 61.169 62.300 0.023 0.000 0.905 196 V CB 2.642 34.488 31.823 0.038 0.000 1.010 196 V HN 0.239 nan 8.190 nan 0.000 0.424 197 K N 3.252 123.699 120.400 0.078 0.000 2.211 197 K HA 0.692 5.013 4.320 0.000 0.000 0.275 197 K C -0.955 175.696 176.600 0.086 0.000 1.024 197 K CA -0.632 55.704 56.287 0.082 0.000 0.887 197 K CB 1.842 34.405 32.500 0.104 0.000 1.084 197 K HN 0.757 nan 8.250 nan 0.000 0.463 198 V N 5.664 125.615 119.914 0.060 0.000 2.389 198 V HA 0.127 4.247 4.120 0.000 0.000 0.264 198 V C 0.027 176.149 176.094 0.046 0.000 1.049 198 V CA -0.393 61.940 62.300 0.056 0.000 0.932 198 V CB 0.776 32.626 31.823 0.045 0.000 1.011 198 V HN 0.814 nan 8.190 nan 0.000 0.475 199 Q N 2.237 122.066 119.800 0.049 0.000 2.204 199 Q HA 0.317 4.657 4.340 0.000 0.000 0.254 199 Q C 1.173 177.190 176.000 0.029 0.000 0.981 199 Q CA -0.261 55.562 55.803 0.033 0.000 0.897 199 Q CB 1.589 30.344 28.738 0.027 0.000 1.273 199 Q HN 0.815 nan 8.270 nan 0.000 0.464 200 S N 0.032 115.745 115.700 0.020 0.000 2.584 200 S HA -0.140 4.330 4.470 0.000 0.000 0.240 200 S C 0.679 175.290 174.600 0.019 0.000 0.975 200 S CA 1.527 59.738 58.200 0.019 0.000 0.949 200 S CB -0.367 62.840 63.200 0.013 0.000 0.761 200 S HN 0.773 nan 8.310 nan 0.000 0.536 201 N N 0.379 119.091 118.700 0.020 0.000 2.011 201 N HA 0.163 4.903 4.740 0.000 0.000 0.228 201 N C -0.034 175.492 175.510 0.026 0.000 1.378 201 N CA -0.434 52.628 53.050 0.019 0.000 0.852 201 N CB 0.455 38.950 38.487 0.012 0.000 1.111 201 N HN 0.637 nan 8.380 nan 0.000 0.497 202 R N -1.574 118.947 120.500 0.035 0.000 2.752 202 R HA 0.614 4.954 4.340 0.000 0.000 0.277 202 R C -2.071 174.271 176.300 0.071 0.000 1.024 202 R CA -0.997 55.132 56.100 0.048 0.000 0.866 202 R CB 0.690 31.017 30.300 0.044 0.000 1.278 202 R HN -0.179 nan 8.270 nan 0.000 0.473 203 V N 1.145 121.113 119.914 0.090 0.000 2.409 203 V HA 0.324 4.444 4.120 0.000 0.000 0.291 203 V C -0.994 175.202 176.094 0.171 0.000 1.020 203 V CA -0.711 61.660 62.300 0.118 0.000 0.848 203 V CB 1.077 32.964 31.823 0.107 0.000 0.990 203 V HN 0.699 nan 8.190 nan 0.000 0.430 204 H N 3.913 123.022 119.070 0.065 0.000 2.556 204 H HA 0.556 5.112 4.556 0.000 0.000 0.310 204 H C -0.634 174.751 175.328 0.095 0.000 1.057 204 H CA -0.390 55.701 56.048 0.073 0.000 1.264 204 H CB 1.613 31.404 29.762 0.048 0.000 1.404 204 H HN 0.369 nan 8.280 nan 0.000 0.462 205 V N 7.014 126.798 119.914 -0.217 0.000 2.192 205 V HA 0.023 4.143 4.120 0.000 0.000 0.264 205 V C 1.478 177.388 176.094 -0.307 0.000 1.155 205 V CA -0.468 61.752 62.300 -0.133 0.000 1.005 205 V CB 0.224 32.131 31.823 0.141 0.000 1.201 205 V HN 0.867 nan 8.190 nan 0.000 0.468 206 N N 2.887 121.321 118.700 -0.443 0.000 2.585 206 N HA -0.138 4.602 4.740 0.000 0.000 0.188 206 N C 1.615 177.057 175.510 -0.113 0.000 1.102 206 N CA 1.328 54.209 53.050 -0.282 0.000 0.920 206 N CB 0.491 38.935 38.487 -0.072 0.000 0.963 206 N HN 0.681 nan 8.380 nan 0.000 0.447 207 A N 0.623 123.377 122.820 -0.109 0.000 1.878 207 A HA 0.183 4.503 4.320 0.000 0.000 0.213 207 A C 1.160 178.687 177.584 -0.095 0.000 1.192 207 A CA 0.500 52.480 52.037 -0.095 0.000 0.619 207 A CB 0.016 18.953 19.000 -0.104 0.000 0.837 207 A HN 0.228 nan 8.150 nan 0.000 0.446 208 L N -0.589 120.576 121.223 -0.097 0.000 2.330 208 L HA 0.446 4.786 4.340 0.000 0.000 0.271 208 L C 0.290 177.262 176.870 0.169 0.000 1.013 208 L CA -0.658 54.147 54.840 -0.059 0.000 0.816 208 L CB 1.888 43.795 42.059 -0.254 0.000 1.287 208 L HN 0.197 nan 8.230 nan 0.000 0.435 209 S N -0.116 115.694 115.700 0.184 0.000 2.580 209 S HA 0.056 4.526 4.470 0.000 0.000 0.274 209 S C 1.256 176.082 174.600 0.375 0.000 1.329 209 S CA -0.144 58.189 58.200 0.221 0.000 1.036 209 S CB 1.155 64.431 63.200 0.128 0.000 0.919 209 S HN 0.745 nan 8.310 nan 0.000 0.515 210 S N 2.124 117.912 115.700 0.147 0.000 2.520 210 S HA -0.187 4.283 4.470 0.000 0.000 0.249 210 S C 0.924 175.536 174.600 0.021 0.000 0.983 210 S CA 1.579 59.710 58.200 -0.115 0.000 0.958 210 S CB -0.705 62.395 63.200 -0.165 0.000 0.750 210 S HN 0.919 nan 8.310 nan 0.000 0.527 211 D N 0.584 121.068 120.400 0.141 0.000 2.388 211 D HA 0.094 4.734 4.640 0.000 0.000 0.208 211 D C 1.488 177.905 176.300 0.194 0.000 1.035 211 D CA -0.068 54.008 54.000 0.125 0.000 0.875 211 D CB -0.466 40.383 40.800 0.081 0.000 0.984 211 D HN 0.459 nan 8.370 nan 0.000 0.508 212 L N -0.377 121.009 121.223 0.272 0.000 2.612 212 L HA 0.231 4.571 4.340 0.000 0.000 0.230 212 L C 0.746 177.804 176.870 0.313 0.000 1.140 212 L CA -0.140 54.863 54.840 0.270 0.000 0.896 212 L CB -0.201 41.979 42.059 0.201 0.000 1.065 212 L HN -0.041 nan 8.230 nan 0.000 0.447 213 F N 0.224 120.227 119.950 0.088 0.000 2.699 213 F HA -0.068 4.459 4.527 0.000 0.000 0.298 213 F C 2.176 177.980 175.800 0.007 0.000 1.154 213 F CA 0.784 58.820 58.000 0.059 0.000 1.457 213 F CB -0.344 38.675 39.000 0.030 0.000 1.106 213 F HN 0.096 nan 8.300 nan 0.000 0.585 214 A N -0.469 122.444 122.820 0.156 0.000 1.942 214 A HA 0.230 4.550 4.320 0.000 0.000 0.209 214 A C 2.526 180.070 177.584 -0.068 0.000 1.214 214 A CA 0.854 52.915 52.037 0.039 0.000 0.686 214 A CB -1.315 17.713 19.000 0.045 0.000 0.871 214 A HN 0.301 nan 8.150 nan 0.000 0.460 215 G N 0.343 109.116 108.800 -0.045 0.000 2.499 215 G HA2 -0.085 3.875 3.960 0.000 0.000 0.221 215 G HA3 -0.085 3.875 3.960 0.000 0.000 0.221 215 G C 0.735 175.240 174.900 -0.659 0.000 1.109 215 G CA 0.406 45.395 45.100 -0.185 0.000 0.749 215 G HN 0.488 nan 8.290 nan 0.000 0.568 216 I N 2.125 122.282 120.570 -0.689 0.000 2.742 216 I HA 0.030 4.200 4.170 0.000 0.000 0.287 216 I C -1.806 173.993 176.117 -0.530 0.000 1.186 216 I CA -1.427 59.386 61.300 -0.812 0.000 1.417 216 I CB 0.680 38.450 38.000 -0.384 0.000 1.377 216 I HN -0.024 nan 8.210 nan 0.000 0.556 217 P HA 0.005 nan 4.420 nan 0.000 0.268 217 P C -0.336 176.780 177.300 -0.306 0.000 1.208 217 P CA -0.015 62.853 63.100 -0.387 0.000 0.777 217 P CB 0.437 31.890 31.700 -0.412 0.000 0.875 218 T N -0.791 113.616 114.554 -0.245 0.000 2.944 218 T HA 0.693 5.043 4.350 0.000 0.000 0.284 218 T C 0.247 174.828 174.700 -0.198 0.000 1.010 218 T CA -0.950 61.029 62.100 -0.201 0.000 1.025 218 T CB 0.638 69.420 68.868 -0.143 0.000 1.079 218 T HN 0.341 nan 8.240 nan 0.000 0.516 219 I N -0.485 119.981 120.570 -0.174 0.000 2.330 219 I HA 0.467 4.637 4.170 0.000 0.000 0.289 219 I C 1.018 177.086 176.117 -0.082 0.000 1.001 219 I CA -1.145 60.066 61.300 -0.150 0.000 1.193 219 I CB 1.362 39.255 38.000 -0.178 0.000 1.345 219 I HN 0.582 nan 8.210 nan 0.000 0.461 220 K N 2.967 123.324 120.400 -0.072 0.000 1.988 220 K HA -0.158 4.162 4.320 0.000 0.000 0.221 220 K C 1.139 177.727 176.600 -0.020 0.000 1.053 220 K CA 1.847 58.108 56.287 -0.045 0.000 0.959 220 K CB -0.299 32.177 32.500 -0.040 0.000 0.728 220 K HN 0.750 nan 8.250 nan 0.000 0.447 221 S N 1.826 117.522 115.700 -0.007 0.000 2.516 221 S HA 0.060 4.530 4.470 0.000 0.000 0.282 221 S C -1.727 172.904 174.600 0.051 0.000 1.286 221 S CA -1.431 56.779 58.200 0.016 0.000 1.066 221 S CB 0.861 64.075 63.200 0.022 0.000 0.884 221 S HN 0.069 nan 8.310 nan 0.000 0.491 222 P HA 0.083 nan 4.420 nan 0.000 0.245 222 P C 0.604 177.972 177.300 0.114 0.000 1.212 222 P CA 0.459 63.610 63.100 0.085 0.000 0.774 222 P CB -0.181 31.542 31.700 0.039 0.000 0.999 223 T N -3.449 111.149 114.554 0.073 0.000 3.058 223 T HA 0.235 4.585 4.350 0.000 0.000 0.278 223 T C 0.109 174.810 174.700 0.001 0.000 0.974 223 T CA -0.356 61.708 62.100 -0.061 0.000 0.893 223 T CB -0.116 68.686 68.868 -0.111 0.000 1.138 223 T HN 0.288 nan 8.240 nan 0.000 0.529 224 E N -0.250 120.095 120.200 0.242 0.000 2.381 224 E HA 0.587 4.937 4.350 0.000 0.000 0.286 224 E C -1.874 174.849 176.600 0.204 0.000 0.960 224 E CA -1.202 55.369 56.400 0.285 0.000 0.793 224 E CB 1.941 31.703 29.700 0.103 0.000 1.225 224 E HN 0.031 nan 8.360 nan 0.000 0.420 225 V N 2.411 122.411 119.914 0.144 0.000 2.459 225 V HA 0.575 4.695 4.120 0.000 0.000 0.295 225 V C -0.180 175.892 176.094 -0.035 0.000 1.029 225 V CA 0.232 62.483 62.300 -0.081 0.000 0.874 225 V CB 1.661 33.260 31.823 -0.372 0.000 0.985 225 V HN 0.922 nan 8.190 nan 0.000 0.438 226 T N 4.437 118.961 114.554 -0.049 0.000 2.899 226 T HA 0.380 4.731 4.350 0.000 0.000 0.284 226 T C 1.387 176.077 174.700 -0.018 0.000 1.004 226 T CA -0.493 61.596 62.100 -0.018 0.000 1.043 226 T CB 1.170 70.029 68.868 -0.015 0.000 1.013 226 T HN 0.564 nan 8.240 nan 0.000 0.518 227 L N 0.851 122.082 121.223 0.015 0.000 2.021 227 L HA -0.136 4.205 4.340 0.000 0.000 0.215 227 L C 2.638 179.529 176.870 0.034 0.000 1.074 227 L CA 1.338 56.198 54.840 0.033 0.000 0.760 227 L CB -0.923 41.162 42.059 0.044 0.000 0.889 227 L HN 0.608 nan 8.230 nan 0.000 0.433 228 L N 0.148 121.392 121.223 0.035 0.000 2.043 228 L HA -0.248 4.092 4.340 0.000 0.000 0.212 228 L C 2.451 179.300 176.870 -0.035 0.000 1.075 228 L CA 1.836 56.708 54.840 0.054 0.000 0.752 228 L CB -0.578 41.514 42.059 0.055 0.000 0.891 228 L HN 0.261 nan 8.230 nan 0.000 0.432 229 E N -0.785 119.359 120.200 -0.093 0.000 2.150 229 E HA -0.217 4.133 4.350 0.000 0.000 0.193 229 E C 2.000 178.493 176.600 -0.179 0.000 0.985 229 E CA 1.287 57.578 56.400 -0.181 0.000 0.814 229 E CB -0.128 29.450 29.700 -0.204 0.000 0.752 229 E HN 0.661 nan 8.360 nan 0.000 0.466 230 E N 0.907 121.049 120.200 -0.097 0.000 2.047 230 E HA -0.184 4.166 4.350 0.000 0.000 0.191 230 E C 1.637 178.258 176.600 0.035 0.000 0.987 230 E CA 1.103 57.494 56.400 -0.015 0.000 0.799 230 E CB -0.039 29.725 29.700 0.107 0.000 0.752 230 E HN 0.148 nan 8.360 nan 0.000 0.449 231 D N 0.364 120.802 120.400 0.064 0.000 2.144 231 D HA -0.137 4.504 4.640 0.000 0.000 0.199 231 D C 1.842 178.211 176.300 0.115 0.000 0.984 231 D CA 0.968 55.053 54.000 0.141 0.000 0.834 231 D CB 0.201 41.143 40.800 0.237 0.000 0.955 231 D HN -0.080 nan 8.370 nan 0.000 0.465 232 K N 0.126 120.474 120.400 -0.087 0.000 2.026 232 K HA -0.076 4.244 4.320 0.000 0.000 0.208 232 K C 2.192 178.682 176.600 -0.183 0.000 1.048 232 K CA 0.612 56.684 56.287 -0.358 0.000 0.929 232 K CB -0.451 31.718 32.500 -0.551 0.000 0.713 232 K HN 0.296 nan 8.250 nan 0.000 0.439 233 I N 0.794 121.276 120.570 -0.147 0.000 2.070 233 I HA -0.362 3.808 4.170 0.000 0.000 0.224 233 I C 2.458 178.606 176.117 0.053 0.000 1.049 233 I CA 1.071 62.317 61.300 -0.090 0.000 1.334 233 I CB -0.737 37.171 38.000 -0.154 0.000 1.095 233 I HN 0.114 nan 8.210 nan 0.000 0.391 234 C N 1.358 120.707 119.300 0.083 0.000 2.320 234 C HA -0.290 4.170 4.460 0.000 0.000 0.266 234 C C 2.896 177.942 174.990 0.092 0.000 1.119 234 C CA 1.230 60.306 59.018 0.097 0.000 1.813 234 C CB -2.173 25.627 27.740 0.101 0.000 2.057 234 C HN 0.833 nan 8.230 nan 0.000 0.433 235 G N -1.589 107.283 108.800 0.121 0.000 2.469 235 G HA2 -0.321 3.639 3.960 0.000 0.000 0.219 235 G HA3 -0.321 3.639 3.960 0.000 0.000 0.219 235 G C 1.339 176.325 174.900 0.143 0.000 1.150 235 G CA 1.304 46.491 45.100 0.144 0.000 0.763 235 G HN 0.680 nan 8.290 nan 0.000 0.561 236 Y N 1.111 121.424 120.300 0.022 0.000 2.114 236 Y HA -0.156 4.394 4.550 0.000 0.000 0.284 236 Y C 2.891 178.781 175.900 -0.016 0.000 1.143 236 Y CA 1.973 60.073 58.100 0.001 0.000 1.135 236 Y CB -0.428 37.993 38.460 -0.065 0.000 0.980 236 Y HN 0.041 nan 8.280 nan 0.000 0.499 237 V N 0.809 120.769 119.914 0.077 0.000 2.233 237 V HA -0.393 3.728 4.120 0.000 0.000 0.247 237 V C 2.718 178.751 176.094 -0.101 0.000 1.050 237 V CA 2.175 64.446 62.300 -0.049 0.000 1.010 237 V CB -1.747 30.077 31.823 0.000 0.000 0.637 237 V HN 0.602 nan 8.190 nan 0.000 0.444 238 A N 0.466 123.258 122.820 -0.046 0.000 1.940 238 A HA -0.125 4.195 4.320 0.000 0.000 0.219 238 A C 2.378 179.914 177.584 -0.080 0.000 1.176 238 A CA 1.985 53.990 52.037 -0.052 0.000 0.631 238 A CB -1.248 17.740 19.000 -0.021 0.000 0.814 238 A HN 0.587 nan 8.150 nan 0.000 0.446 239 G N -0.798 107.959 108.800 -0.072 0.000 2.470 239 G HA2 0.074 4.034 3.960 0.000 0.000 0.220 239 G HA3 0.074 4.034 3.960 0.000 0.000 0.220 239 G C 1.412 176.245 174.900 -0.111 0.000 1.121 239 G CA 1.158 46.218 45.100 -0.067 0.000 0.766 239 G HN 0.698 nan 8.290 nan 0.000 0.553 240 G N 1.254 109.952 108.800 -0.170 0.000 2.440 240 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 240 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 240 G C 1.763 176.595 174.900 -0.114 0.000 1.154 240 G CA 0.798 45.803 45.100 -0.159 0.000 0.767 240 G HN 0.436 nan 8.290 nan 0.000 0.552 241 L N -0.254 120.895 121.223 -0.122 0.000 2.010 241 L HA -0.259 4.081 4.340 0.000 0.000 0.219 241 L C 2.909 179.696 176.870 -0.140 0.000 1.077 241 L CA 2.249 57.025 54.840 -0.108 0.000 0.773 241 L CB -0.417 41.581 42.059 -0.101 0.000 0.892 241 L HN 0.368 nan 8.230 nan 0.000 0.436 242 M N -1.662 117.791 119.600 -0.246 0.000 2.193 242 M HA -0.184 4.296 4.480 0.000 0.000 0.265 242 M C 2.015 178.099 176.300 -0.359 0.000 1.071 242 M CA 1.732 56.804 55.300 -0.379 0.000 1.140 242 M CB 0.009 32.220 32.600 -0.648 0.000 1.369 242 M HN 0.085 nan 8.290 nan 0.000 0.423 243 Y N -0.387 119.881 120.300 -0.054 0.000 2.510 243 Y HA 0.347 4.897 4.550 0.000 0.000 0.273 243 Y C 2.033 177.905 175.900 -0.046 0.000 1.119 243 Y CA 0.417 58.488 58.100 -0.049 0.000 1.286 243 Y CB -0.426 37.996 38.460 -0.062 0.000 1.061 243 Y HN 0.322 nan 8.280 nan 0.000 0.542 244 A N -0.431 122.424 122.820 0.059 0.000 2.462 244 A HA 0.567 4.887 4.320 0.000 0.000 0.261 244 A C 1.967 179.565 177.584 0.023 0.000 1.323 244 A CA 0.599 52.656 52.037 0.034 0.000 0.913 244 A CB -0.758 18.242 19.000 -0.000 0.000 1.028 244 A HN 0.252 nan 8.150 nan 0.000 0.511 245 A N 1.016 123.848 122.820 0.020 0.000 1.970 245 A HA 0.127 4.447 4.320 0.000 0.000 0.216 245 A C -0.028 177.571 177.584 0.025 0.000 1.170 245 A CA 1.163 53.207 52.037 0.012 0.000 0.645 245 A CB -1.058 17.939 19.000 -0.006 0.000 0.816 245 A HN 0.420 nan 8.150 nan 0.000 0.447 246 P HA -0.070 nan 4.420 nan 0.000 0.223 246 P C 0.538 177.857 177.300 0.032 0.000 1.151 246 P CA 1.089 64.210 63.100 0.035 0.000 0.787 246 P CB 0.070 31.795 31.700 0.041 0.000 0.788 247 K N -0.976 119.446 120.400 0.036 0.000 2.514 247 K HA 0.162 4.482 4.320 0.000 0.000 0.207 247 K C 0.459 177.083 176.600 0.041 0.000 1.035 247 K CA -0.321 55.988 56.287 0.038 0.000 1.113 247 K CB 0.658 33.184 32.500 0.043 0.000 0.846 247 K HN -0.003 nan 8.250 nan 0.000 0.491 248 R N 2.238 122.760 120.500 0.036 0.000 2.202 248 R HA 0.092 4.432 4.340 0.000 0.000 0.334 248 R C -0.502 175.823 176.300 0.043 0.000 1.036 248 R CA -0.481 55.644 56.100 0.042 0.000 0.878 248 R CB 0.501 30.820 30.300 0.032 0.000 1.067 248 R HN -0.216 nan 8.270 nan 0.000 0.457 249 K N 3.116 123.549 120.400 0.054 0.000 2.383 249 K HA 0.033 4.353 4.320 0.000 0.000 0.286 249 K C 0.338 176.964 176.600 0.044 0.000 1.051 249 K CA 0.119 56.434 56.287 0.046 0.000 0.974 249 K CB 1.081 33.612 32.500 0.051 0.000 0.968 249 K HN 0.838 nan 8.250 nan 0.000 0.475 250 S N 0.372 116.090 115.700 0.030 0.000 2.622 250 S HA -0.045 4.425 4.470 0.000 0.000 0.251 250 S C 0.574 175.186 174.600 0.020 0.000 1.402 250 S CA -0.396 57.818 58.200 0.023 0.000 0.972 250 S CB 0.162 63.372 63.200 0.016 0.000 0.913 250 S HN 0.446 nan 8.310 nan 0.000 0.573 251 V N -1.256 118.666 119.914 0.013 0.000 6.216 251 V HA -0.152 3.968 4.120 0.000 0.000 0.313 251 V C 0.175 176.271 176.094 0.003 0.000 0.538 251 V CA 0.641 62.944 62.300 0.005 0.000 0.645 251 V CB -2.735 29.087 31.823 -0.002 0.000 0.287 251 V HN 1.353 nan 8.190 nan 0.000 0.833 252 V N -0.679 119.245 119.914 0.018 0.000 2.406 252 V HA 0.964 5.084 4.120 0.000 0.000 0.272 252 V C 0.420 176.522 176.094 0.014 0.000 1.043 252 V CA 0.437 62.756 62.300 0.032 0.000 0.915 252 V CB 1.300 33.167 31.823 0.073 0.000 0.988 252 V HN 1.601 nan 8.190 nan 0.000 0.466 253 A N 0.000 122.810 122.820 -0.016 0.000 2.254 253 A HA 0.000 4.320 4.320 0.000 0.000 0.244 253 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 253 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 253 A HN 0.000 nan 8.150 nan 0.000 0.486