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 1egz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVEPLSVNGN KIYAGEKAKS FAGNSLFWSN NGWGGEKFYT ADTVASLKKD DATA SEQUENCE WKSSIVRAAM GVQESGGYLQ DPAGNKAKVE RVVDAAIAND MYAIIGWHSH DATA SEQUENCE SAENNRSEAI RFFQEMARKY GNKPNVIYEI YNEPLQVSWS NTIKPYAEAV DATA SEQUENCE ISAIRAIDPD NLIIVGTPSW SQNVDEASRD PINAKNIAYT LHFYAGTHGE DATA SEQUENCE SLRNKARQAL NNGIALFVTE WGTVNADGNG GVNQTETDAW VTFMRDNNIS DATA SEQUENCE NANWALNDKN EGASTYYPDS KNLTESGKKV KSIIQSWPYK A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.545 174.600 -0.092 0.000 1.055 1 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 1 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 2 V N 2.804 122.645 119.914 -0.121 0.000 2.623 2 V HA 0.491 4.628 4.120 0.029 0.000 0.304 2 V C -1.288 174.765 176.094 -0.067 0.000 1.054 2 V CA -0.518 61.649 62.300 -0.222 0.000 0.882 2 V CB 1.807 33.338 31.823 -0.487 0.000 1.002 2 V HN 0.503 nan 8.190 nan 0.000 0.424 3 E N 6.924 127.157 120.200 0.055 0.000 2.338 3 E HA 0.264 4.631 4.350 0.029 0.000 0.272 3 E C -2.310 174.413 176.600 0.205 0.000 1.029 3 E CA -1.448 55.036 56.400 0.141 0.000 0.872 3 E CB 0.917 30.735 29.700 0.196 0.000 1.015 3 E HN 0.449 nan 8.360 nan 0.000 0.417 4 P HA 0.025 nan 4.420 nan 0.000 0.272 4 P C -0.683 176.720 177.300 0.172 0.000 1.223 4 P CA 0.157 63.348 63.100 0.153 0.000 0.784 4 P CB 0.776 32.535 31.700 0.098 0.000 0.923 5 L N 1.808 123.122 121.223 0.151 0.000 2.322 5 L HA 0.478 4.835 4.340 0.029 0.000 0.279 5 L C 0.606 177.546 176.870 0.117 0.000 1.036 5 L CA -0.374 54.542 54.840 0.128 0.000 0.807 5 L CB 1.598 43.700 42.059 0.070 0.000 1.226 5 L HN 0.503 nan 8.230 nan 0.000 0.433 6 S N 1.170 116.959 115.700 0.148 0.000 2.540 6 S HA 0.655 5.142 4.470 0.029 0.000 0.275 6 S C -0.891 173.823 174.600 0.190 0.000 1.123 6 S CA -0.839 57.440 58.200 0.132 0.000 0.907 6 S CB 1.934 65.190 63.200 0.092 0.000 1.081 6 S HN 0.176 nan 8.310 nan 0.000 0.476 7 V N 3.153 123.157 119.914 0.149 0.000 2.350 7 V HA 0.464 4.601 4.120 0.029 0.000 0.276 7 V C -0.008 176.187 176.094 0.168 0.000 1.028 7 V CA -0.614 61.791 62.300 0.175 0.000 0.860 7 V CB 0.952 32.852 31.823 0.130 0.000 0.990 7 V HN 0.988 nan 8.190 nan 0.000 0.453 8 N N 4.144 122.998 118.700 0.257 0.000 2.621 8 N HA 0.363 5.121 4.740 0.029 0.000 0.237 8 N C 0.914 176.535 175.510 0.184 0.000 0.997 8 N CA 0.788 53.944 53.050 0.176 0.000 0.918 8 N CB 1.580 40.105 38.487 0.064 0.000 1.122 8 N HN 0.868 nan 8.380 nan 0.000 0.510 9 G N 4.593 113.464 108.800 0.120 0.000 3.024 9 G HA2 -0.447 3.530 3.960 0.029 0.000 0.339 9 G HA3 -0.447 3.530 3.960 0.029 0.000 0.339 9 G C 0.952 175.913 174.900 0.102 0.000 1.200 9 G CA 0.834 45.994 45.100 0.099 0.000 0.968 9 G HN 0.574 nan 8.290 nan 0.000 0.593 10 N N 1.856 120.609 118.700 0.089 0.000 2.415 10 N HA 0.124 4.882 4.740 0.029 0.000 0.176 10 N C 0.872 176.405 175.510 0.038 0.000 1.042 10 N CA 1.775 54.859 53.050 0.057 0.000 0.902 10 N CB -0.012 38.491 38.487 0.027 0.000 0.986 10 N HN 0.876 nan 8.380 nan 0.000 0.447 11 K N -0.946 119.480 120.400 0.043 0.000 2.409 11 K HA 0.444 4.781 4.320 0.029 0.000 0.252 11 K C -0.940 175.638 176.600 -0.036 0.000 1.036 11 K CA -0.802 55.448 56.287 -0.061 0.000 0.871 11 K CB 1.519 33.884 32.500 -0.224 0.000 1.374 11 K HN -0.188 nan 8.250 nan 0.000 0.459 12 I N 1.947 122.444 120.570 -0.123 0.000 2.321 12 I HA 0.247 4.434 4.170 0.029 0.000 0.291 12 I C -1.039 174.970 176.117 -0.180 0.000 0.998 12 I CA -0.870 60.412 61.300 -0.030 0.000 1.227 12 I CB 0.579 38.598 38.000 0.031 0.000 1.368 12 I HN 0.443 nan 8.210 nan 0.000 0.466 13 Y N 4.504 124.809 120.300 0.008 0.000 2.323 13 Y HA 0.576 5.144 4.550 0.030 0.000 0.331 13 Y C 0.466 176.391 175.900 0.042 0.000 1.092 13 Y CA -0.728 57.372 58.100 0.001 0.000 1.150 13 Y CB 1.665 40.130 38.460 0.008 0.000 1.200 13 Y HN 0.560 nan 8.280 nan 0.000 0.472 14 A N 2.872 125.798 122.820 0.176 0.000 2.316 14 A HA 0.638 4.975 4.320 0.029 0.000 0.324 14 A C 0.853 178.553 177.584 0.195 0.000 1.375 14 A CA 0.146 52.318 52.037 0.224 0.000 0.882 14 A CB -0.447 18.749 19.000 0.327 0.000 1.152 14 A HN 1.199 nan 8.150 nan 0.000 0.512 15 G N 2.291 111.196 108.800 0.176 0.000 2.720 15 G HA2 -0.288 3.690 3.960 0.029 0.000 0.293 15 G HA3 -0.288 3.690 3.960 0.029 0.000 0.293 15 G C 0.477 175.451 174.900 0.124 0.000 1.256 15 G CA 0.737 45.916 45.100 0.131 0.000 0.974 15 G HN 0.723 nan 8.290 nan 0.000 0.551 16 E N 0.653 120.927 120.200 0.123 0.000 2.676 16 E HA 0.294 4.661 4.350 0.029 0.000 0.222 16 E C -0.076 176.652 176.600 0.212 0.000 0.968 16 E CA 0.007 56.474 56.400 0.111 0.000 1.090 16 E CB 0.794 30.524 29.700 0.050 0.000 1.066 16 E HN 0.338 nan 8.360 nan 0.000 0.496 17 K N 0.469 121.011 120.400 0.238 0.000 2.328 17 K HA 0.553 4.890 4.320 0.029 0.000 0.246 17 K C -0.736 175.875 176.600 0.018 0.000 0.955 17 K CA -0.611 55.787 56.287 0.184 0.000 0.817 17 K CB 1.894 34.421 32.500 0.046 0.000 1.208 17 K HN -0.007 nan 8.250 nan 0.000 0.432 18 A N 2.336 124.996 122.820 -0.266 0.000 2.454 18 A HA 0.355 4.692 4.320 0.029 0.000 0.260 18 A C -0.562 176.712 177.584 -0.516 0.000 1.106 18 A CA 0.323 51.964 52.037 -0.660 0.000 0.780 18 A CB -0.099 18.540 19.000 -0.602 0.000 1.044 18 A HN 0.614 nan 8.150 nan 0.000 0.498 19 K N 0.496 120.558 120.400 -0.562 0.000 2.469 19 K HA 0.722 5.059 4.320 0.029 0.000 0.268 19 K C -0.989 175.236 176.600 -0.625 0.000 1.027 19 K CA -0.588 55.195 56.287 -0.841 0.000 0.893 19 K CB 2.401 34.282 32.500 -1.032 0.000 1.460 19 K HN 0.832 nan 8.250 nan 0.000 0.449 20 S N 0.185 115.468 115.700 -0.694 0.000 2.541 20 S HA 0.747 5.234 4.470 0.029 0.000 0.271 20 S C -1.329 173.021 174.600 -0.417 0.000 1.133 20 S CA -0.922 57.069 58.200 -0.348 0.000 0.876 20 S CB 0.750 64.001 63.200 0.084 0.000 1.105 20 S HN 0.370 nan 8.310 nan 0.000 0.470 21 F N 0.286 120.251 119.950 0.025 0.000 2.588 21 F HA 0.862 5.406 4.527 0.028 0.000 0.314 21 F C 0.336 175.821 175.800 -0.525 0.000 1.069 21 F CA -0.813 57.127 58.000 -0.100 0.000 0.931 21 F CB 2.119 41.130 39.000 0.019 0.000 1.260 21 F HN 0.976 nan 8.300 nan 0.000 0.465 22 A N 0.679 123.182 122.820 -0.529 0.000 2.340 22 A HA 0.965 5.303 4.320 0.029 0.000 0.331 22 A C -0.165 177.340 177.584 -0.131 0.000 1.140 22 A CA -0.013 51.691 52.037 -0.554 0.000 0.801 22 A CB 1.194 19.707 19.000 -0.811 0.000 1.234 22 A HN 1.102 nan 8.150 nan 0.000 0.469 23 G N 0.340 109.093 108.800 -0.079 0.000 2.650 23 G HA2 0.538 4.515 3.960 0.029 0.000 0.310 23 G HA3 0.538 4.515 3.960 0.029 0.000 0.310 23 G C -1.625 173.190 174.900 -0.141 0.000 1.270 23 G CA -0.703 44.360 45.100 -0.063 0.000 0.810 23 G HN 0.715 nan 8.290 nan 0.000 0.493 24 N N -0.312 118.261 118.700 -0.212 0.000 2.265 24 N HA 0.572 5.330 4.740 0.029 0.000 0.300 24 N C -1.361 173.988 175.510 -0.269 0.000 1.148 24 N CA -0.449 52.400 53.050 -0.335 0.000 0.772 24 N CB 2.235 40.402 38.487 -0.533 0.000 1.434 24 N HN 0.446 nan 8.380 nan 0.000 0.481 25 S N 1.331 116.858 115.700 -0.290 0.000 2.482 25 S HA 0.496 4.984 4.470 0.029 0.000 0.303 25 S C -0.476 173.917 174.600 -0.346 0.000 1.091 25 S CA -0.672 57.401 58.200 -0.212 0.000 1.057 25 S CB 0.428 63.612 63.200 -0.026 0.000 1.031 25 S HN 0.290 nan 8.310 nan 0.000 0.485 26 L N 3.831 124.857 121.223 -0.329 0.000 2.468 26 L HA 0.525 4.882 4.340 0.029 0.000 0.254 26 L C 0.404 177.088 176.870 -0.310 0.000 1.171 26 L CA -0.155 54.477 54.840 -0.346 0.000 0.809 26 L CB -0.069 41.694 42.059 -0.492 0.000 1.155 26 L HN 0.757 nan 8.230 nan 0.000 0.473 27 F N -0.383 119.356 119.950 -0.351 0.000 2.352 27 F HA 0.265 4.810 4.527 0.029 0.000 0.304 27 F C -0.214 175.655 175.800 0.115 0.000 1.215 27 F CA -0.704 57.083 58.000 -0.355 0.000 1.121 27 F CB 0.391 39.316 39.000 -0.125 0.000 1.329 27 F HN 0.280 nan 8.300 nan 0.000 0.528 28 W N 1.371 122.327 121.300 -0.573 0.000 2.377 28 W HA 0.066 4.742 4.660 0.027 0.000 0.341 28 W C 1.550 178.029 176.519 -0.066 0.000 1.240 28 W CA 0.854 58.023 57.345 -0.294 0.000 1.311 28 W CB -0.018 29.288 29.460 -0.256 0.000 1.175 28 W HN 0.481 nan 8.180 nan 0.000 0.571 29 S N 0.781 116.459 115.700 -0.037 0.000 2.548 29 S HA -0.001 4.486 4.470 0.029 0.000 0.215 29 S C 0.278 174.707 174.600 -0.285 0.000 0.976 29 S CA -0.338 57.624 58.200 -0.396 0.000 0.908 29 S CB -0.494 62.343 63.200 -0.604 0.000 0.781 29 S HN 0.513 nan 8.310 nan 0.000 0.519 30 N N 3.947 122.485 118.700 -0.271 0.000 2.294 30 N HA 0.070 4.827 4.740 0.029 0.000 0.248 30 N C -0.546 174.822 175.510 -0.236 0.000 1.242 30 N CA 0.333 53.101 53.050 -0.471 0.000 0.848 30 N CB -0.090 37.594 38.487 -1.337 0.000 1.084 30 N HN 0.308 nan 8.380 nan 0.000 0.457 31 N N 1.151 119.749 118.700 -0.169 0.000 2.447 31 N HA 0.192 4.950 4.740 0.029 0.000 0.263 31 N C 1.388 176.971 175.510 0.122 0.000 1.226 31 N CA 0.976 54.009 53.050 -0.028 0.000 0.906 31 N CB 0.370 38.836 38.487 -0.034 0.000 1.060 31 N HN 0.752 nan 8.380 nan 0.000 0.468 32 G N 1.142 110.047 108.800 0.174 0.000 2.179 32 G HA2 -0.244 3.733 3.960 0.029 0.000 0.260 32 G HA3 -0.244 3.733 3.960 0.029 0.000 0.260 32 G C 0.227 175.370 174.900 0.404 0.000 0.977 32 G CA -0.179 45.070 45.100 0.249 0.000 0.641 32 G HN 0.599 nan 8.290 nan 0.000 0.533 33 W N 0.826 122.168 121.300 0.070 0.000 3.330 33 W HA 0.486 5.164 4.660 0.029 0.000 0.348 33 W C 1.894 178.535 176.519 0.204 0.000 1.205 33 W CA 0.024 57.458 57.345 0.147 0.000 1.841 33 W CB -0.198 29.381 29.460 0.198 0.000 1.084 33 W HN 1.121 nan 8.180 nan 0.000 0.665 34 G N 0.462 109.449 108.800 0.312 0.000 2.609 34 G HA2 -0.404 3.574 3.960 0.029 0.000 0.235 34 G HA3 -0.404 3.574 3.960 0.029 0.000 0.235 34 G C 1.521 176.596 174.900 0.293 0.000 1.177 34 G CA 0.663 45.887 45.100 0.208 0.000 0.707 34 G HN 0.478 nan 8.290 nan 0.000 0.513 35 G N 1.488 110.578 108.800 0.483 0.000 2.448 35 G HA2 0.024 4.001 3.960 0.029 0.000 0.219 35 G HA3 0.024 4.001 3.960 0.029 0.000 0.219 35 G C 1.402 176.656 174.900 0.590 0.000 1.127 35 G CA 1.841 47.317 45.100 0.626 0.000 0.766 35 G HN 1.045 nan 8.290 nan 0.000 0.552 36 E N 1.347 121.739 120.200 0.320 0.000 2.219 36 E HA -0.248 4.120 4.350 0.029 0.000 0.198 36 E C 2.029 178.740 176.600 0.186 0.000 0.998 36 E CA 1.435 57.895 56.400 0.099 0.000 0.818 36 E CB -0.387 29.286 29.700 -0.045 0.000 0.741 36 E HN 0.632 nan 8.360 nan 0.000 0.477 37 K N 0.055 120.515 120.400 0.099 0.000 2.504 37 K HA -0.051 4.287 4.320 0.029 0.000 0.195 37 K C 0.862 177.350 176.600 -0.188 0.000 1.036 37 K CA 0.939 57.165 56.287 -0.102 0.000 0.984 37 K CB -0.107 32.233 32.500 -0.266 0.000 0.788 37 K HN 0.126 nan 8.250 nan 0.000 0.488 38 F N -0.395 119.675 119.950 0.201 0.000 2.695 38 F HA 0.215 4.760 4.527 0.030 0.000 0.303 38 F C -0.048 175.812 175.800 0.101 0.000 1.091 38 F CA -0.710 57.365 58.000 0.125 0.000 1.300 38 F CB 0.229 39.273 39.000 0.074 0.000 1.071 38 F HN -0.102 nan 8.300 nan 0.000 0.578 39 Y N 1.585 121.970 120.300 0.141 0.000 2.724 39 Y HA 0.249 4.816 4.550 0.029 0.000 0.354 39 Y C 0.853 176.785 175.900 0.054 0.000 1.270 39 Y CA -0.865 57.285 58.100 0.084 0.000 1.902 39 Y CB -0.949 37.551 38.460 0.068 0.000 1.981 39 Y HN -0.088 nan 8.280 nan 0.000 0.428 40 T N -3.872 110.761 114.554 0.132 0.000 2.906 40 T HA 0.676 5.043 4.350 0.029 0.000 0.295 40 T C 1.018 175.749 174.700 0.052 0.000 1.061 40 T CA -0.480 61.671 62.100 0.085 0.000 1.000 40 T CB 1.758 70.663 68.868 0.061 0.000 1.103 40 T HN 0.186 nan 8.240 nan 0.000 0.486 41 A N 0.833 123.679 122.820 0.043 0.000 1.972 41 A HA -0.031 4.307 4.320 0.029 0.000 0.219 41 A C 1.889 179.491 177.584 0.029 0.000 1.169 41 A CA 2.074 54.129 52.037 0.029 0.000 0.635 41 A CB -1.161 17.856 19.000 0.029 0.000 0.810 41 A HN 0.987 nan 8.150 nan 0.000 0.446 42 D N -0.774 119.648 120.400 0.037 0.000 2.117 42 D HA -0.116 4.542 4.640 0.029 0.000 0.197 42 D C 1.924 178.260 176.300 0.060 0.000 0.987 42 D CA 2.015 56.040 54.000 0.042 0.000 0.829 42 D CB -0.224 40.598 40.800 0.036 0.000 0.961 42 D HN 0.337 nan 8.370 nan 0.000 0.460 43 T N -0.555 114.042 114.554 0.072 0.000 2.708 43 T HA -0.111 4.256 4.350 0.029 0.000 0.266 43 T C 2.114 176.839 174.700 0.042 0.000 1.037 43 T CA 1.291 63.451 62.100 0.099 0.000 1.146 43 T CB -0.450 68.509 68.868 0.152 0.000 0.865 43 T HN -0.007 nan 8.240 nan 0.000 0.435 44 V N 1.829 121.745 119.914 0.003 0.000 2.332 44 V HA -0.211 3.926 4.120 0.029 0.000 0.248 44 V C 2.885 178.980 176.094 0.001 0.000 1.055 44 V CA 1.774 64.055 62.300 -0.031 0.000 1.038 44 V CB -1.223 30.575 31.823 -0.042 0.000 0.651 44 V HN 0.544 nan 8.190 nan 0.000 0.450 45 A N -0.839 121.995 122.820 0.025 0.000 1.933 45 A HA -0.235 4.102 4.320 0.029 0.000 0.218 45 A C 2.548 180.177 177.584 0.074 0.000 1.175 45 A CA 2.168 54.229 52.037 0.040 0.000 0.628 45 A CB -0.723 18.301 19.000 0.039 0.000 0.814 45 A HN 0.491 nan 8.150 nan 0.000 0.444 46 S N -0.525 115.234 115.700 0.099 0.000 2.383 46 S HA -0.068 4.419 4.470 0.029 0.000 0.227 46 S C 1.879 176.629 174.600 0.250 0.000 1.026 46 S CA 1.315 59.617 58.200 0.171 0.000 0.981 46 S CB -0.484 62.838 63.200 0.203 0.000 0.818 46 S HN 0.507 nan 8.310 nan 0.000 0.472 47 L N 0.681 121.986 121.223 0.136 0.000 2.093 47 L HA -0.015 4.342 4.340 0.029 0.000 0.208 47 L C 2.608 179.575 176.870 0.161 0.000 1.085 47 L CA 1.367 56.255 54.840 0.081 0.000 0.755 47 L CB -0.463 41.495 42.059 -0.169 0.000 0.904 47 L HN 0.255 nan 8.230 nan 0.000 0.435 48 K N 0.762 121.223 120.400 0.102 0.000 2.062 48 K HA -0.114 4.224 4.320 0.029 0.000 0.205 48 K C 2.010 178.682 176.600 0.120 0.000 1.051 48 K CA 1.456 57.799 56.287 0.094 0.000 0.941 48 K CB 0.091 32.620 32.500 0.048 0.000 0.719 48 K HN 0.113 nan 8.250 nan 0.000 0.440 49 K N -0.398 120.076 120.400 0.124 0.000 2.098 49 K HA -0.012 4.326 4.320 0.029 0.000 0.203 49 K C 1.544 178.216 176.600 0.120 0.000 1.051 49 K CA 1.506 57.858 56.287 0.108 0.000 0.957 49 K CB -0.006 32.546 32.500 0.087 0.000 0.738 49 K HN 0.095 nan 8.250 nan 0.000 0.447 50 D N -0.680 119.823 120.400 0.172 0.000 2.197 50 D HA -0.055 4.602 4.640 0.029 0.000 0.212 50 D C 1.384 177.726 176.300 0.069 0.000 0.963 50 D CA 0.848 54.914 54.000 0.110 0.000 0.864 50 D CB 0.133 41.013 40.800 0.133 0.000 1.009 50 D HN 0.185 nan 8.370 nan 0.000 0.479 51 W N 0.419 121.745 121.300 0.044 0.000 2.704 51 W HA 0.204 4.880 4.660 0.028 0.000 0.266 51 W C 0.620 177.173 176.519 0.056 0.000 1.266 51 W CA 0.028 57.398 57.345 0.041 0.000 1.377 51 W CB 0.293 29.763 29.460 0.018 0.000 1.082 51 W HN -0.230 nan 8.180 nan 0.000 0.608 52 K N -0.428 120.141 120.400 0.282 0.000 3.423 52 K HA -0.200 4.137 4.320 0.029 0.000 0.306 52 K C 0.324 177.048 176.600 0.206 0.000 1.331 52 K CA 0.835 57.245 56.287 0.205 0.000 0.905 52 K CB -1.892 30.718 32.500 0.184 0.000 1.332 52 K HN 0.004 nan 8.250 nan 0.000 0.473 53 S N -0.400 115.422 115.700 0.202 0.000 2.563 53 S HA 0.237 4.724 4.470 0.029 0.000 0.284 53 S C 1.014 175.669 174.600 0.092 0.000 1.331 53 S CA 0.436 58.705 58.200 0.116 0.000 1.047 53 S CB 0.715 63.916 63.200 0.002 0.000 0.859 53 S HN 0.294 nan 8.310 nan 0.000 0.514 54 S N 3.014 118.774 115.700 0.100 0.000 2.526 54 S HA 0.381 4.868 4.470 0.029 0.000 0.220 54 S C -0.034 174.619 174.600 0.088 0.000 1.017 54 S CA -0.310 57.953 58.200 0.104 0.000 0.930 54 S CB 0.037 63.369 63.200 0.220 0.000 0.856 54 S HN 0.680 nan 8.310 nan 0.000 0.497 55 I N 0.912 121.517 120.570 0.059 0.000 2.647 55 I HA 0.571 4.758 4.170 0.029 0.000 0.295 55 I C -1.248 174.847 176.117 -0.037 0.000 1.078 55 I CA -0.958 60.374 61.300 0.055 0.000 1.048 55 I CB 2.398 40.462 38.000 0.106 0.000 1.239 55 I HN -0.158 nan 8.210 nan 0.000 0.421 56 V N 6.113 125.992 119.914 -0.059 0.000 2.623 56 V HA 0.539 4.676 4.120 0.029 0.000 0.304 56 V C -0.999 175.027 176.094 -0.113 0.000 1.054 56 V CA -0.410 61.813 62.300 -0.129 0.000 0.882 56 V CB 2.142 33.872 31.823 -0.155 0.000 1.002 56 V HN 0.825 nan 8.190 nan 0.000 0.424 57 R N 5.412 125.833 120.500 -0.131 0.000 2.387 57 R HA 0.789 5.146 4.340 0.029 0.000 0.314 57 R C -0.415 175.810 176.300 -0.126 0.000 0.958 57 R CA -0.170 55.878 56.100 -0.088 0.000 0.846 57 R CB 1.658 31.938 30.300 -0.033 0.000 1.147 57 R HN 0.882 nan 8.270 nan 0.000 0.447 58 A N 3.495 126.275 122.820 -0.066 0.000 2.279 58 A HA 0.505 4.842 4.320 0.029 0.000 0.306 58 A C -0.115 177.500 177.584 0.052 0.000 1.300 58 A CA -0.436 51.599 52.037 -0.005 0.000 0.925 58 A CB 0.826 19.882 19.000 0.092 0.000 1.152 58 A HN 0.782 nan 8.150 nan 0.000 0.544 59 A N 4.047 126.869 122.820 0.004 0.000 2.910 59 A HA 0.488 4.826 4.320 0.029 0.000 0.316 59 A C 0.238 177.663 177.584 -0.264 0.000 1.493 59 A CA -0.279 51.603 52.037 -0.258 0.000 1.150 59 A CB -0.493 18.110 19.000 -0.662 0.000 1.159 59 A HN 0.934 nan 8.150 nan 0.000 0.526 60 M N 3.325 122.844 119.600 -0.135 0.000 2.220 60 M HA 0.336 4.834 4.480 0.029 0.000 0.343 60 M C 0.806 176.923 176.300 -0.306 0.000 1.470 60 M CA 0.049 55.226 55.300 -0.205 0.000 1.161 60 M CB 0.223 32.688 32.600 -0.225 0.000 1.737 60 M HN 0.641 nan 8.290 nan 0.000 0.464 61 G N 3.481 112.138 108.800 -0.237 0.000 2.491 61 G HA2 0.366 4.343 3.960 0.029 0.000 0.238 61 G HA3 0.366 4.343 3.960 0.029 0.000 0.238 61 G C 0.242 174.956 174.900 -0.309 0.000 1.277 61 G CA -0.785 44.236 45.100 -0.132 0.000 0.851 61 G HN 0.694 nan 8.290 nan 0.000 0.573 62 V N 1.021 120.741 119.914 -0.324 0.000 3.097 62 V HA 0.028 4.165 4.120 0.029 0.000 0.223 62 V C 2.286 178.254 176.094 -0.209 0.000 1.199 62 V CA 1.053 63.082 62.300 -0.452 0.000 1.260 62 V CB -0.162 31.145 31.823 -0.860 0.000 1.155 62 V HN 0.769 nan 8.190 nan 0.000 0.509 63 Q N 0.415 120.139 119.800 -0.127 0.000 2.356 63 Q HA 0.147 4.504 4.340 0.029 0.000 0.205 63 Q C 0.192 176.181 176.000 -0.019 0.000 0.901 63 Q CA 0.176 55.950 55.803 -0.048 0.000 0.938 63 Q CB 0.380 29.110 28.738 -0.013 0.000 1.081 63 Q HN 0.548 nan 8.270 nan 0.000 0.517 64 E N 2.412 122.595 120.200 -0.028 0.000 2.351 64 E HA 0.150 4.517 4.350 0.029 0.000 0.255 64 E C -0.373 176.192 176.600 -0.058 0.000 1.188 64 E CA -0.145 56.249 56.400 -0.009 0.000 0.940 64 E CB 0.669 30.346 29.700 -0.039 0.000 1.094 64 E HN 0.243 nan 8.360 nan 0.000 0.474 65 S N 0.020 115.753 115.700 0.054 0.000 2.560 65 S HA 0.357 4.844 4.470 0.029 0.000 0.284 65 S C 1.162 175.717 174.600 -0.075 0.000 1.327 65 S CA -0.172 58.055 58.200 0.045 0.000 1.055 65 S CB 0.518 63.810 63.200 0.153 0.000 0.868 65 S HN 0.979 nan 8.310 nan 0.000 0.506 66 G N 1.743 110.487 108.800 -0.094 0.000 2.184 66 G HA2 -0.118 3.859 3.960 0.029 0.000 0.264 66 G HA3 -0.118 3.859 3.960 0.029 0.000 0.264 66 G C 0.487 175.237 174.900 -0.250 0.000 0.975 66 G CA 0.064 45.068 45.100 -0.160 0.000 0.642 66 G HN 1.338 nan 8.290 nan 0.000 0.536 67 G N -1.636 107.018 108.800 -0.244 0.000 2.543 67 G HA2 0.483 4.460 3.960 0.029 0.000 0.290 67 G HA3 0.483 4.460 3.960 0.029 0.000 0.290 67 G C 0.581 175.384 174.900 -0.162 0.000 1.310 67 G CA 0.165 45.127 45.100 -0.230 0.000 1.025 67 G HN 0.510 nan 8.290 nan 0.000 0.502 68 Y N -0.358 119.760 120.300 -0.302 0.000 2.241 68 Y HA -0.142 4.425 4.550 0.029 0.000 0.286 68 Y C 2.497 178.294 175.900 -0.171 0.000 1.166 68 Y CA 1.566 59.501 58.100 -0.275 0.000 1.203 68 Y CB -0.021 38.169 38.460 -0.449 0.000 0.977 68 Y HN 0.226 nan 8.280 nan 0.000 0.529 69 L N -0.315 120.837 121.223 -0.118 0.000 2.072 69 L HA -0.216 4.141 4.340 0.029 0.000 0.205 69 L C 2.592 179.375 176.870 -0.146 0.000 1.079 69 L CA 1.814 56.589 54.840 -0.108 0.000 0.752 69 L CB -0.529 41.512 42.059 -0.029 0.000 0.906 69 L HN 0.294 nan 8.230 nan 0.000 0.436 70 Q N -0.684 119.037 119.800 -0.132 0.000 2.096 70 Q HA -0.137 4.221 4.340 0.029 0.000 0.197 70 Q C 0.124 176.043 176.000 -0.135 0.000 0.964 70 Q CA 1.014 56.752 55.803 -0.108 0.000 0.838 70 Q CB 0.563 29.252 28.738 -0.081 0.000 0.906 70 Q HN 0.174 nan 8.270 nan 0.000 0.444 71 D N -0.408 119.888 120.400 -0.175 0.000 2.400 71 D HA 0.163 4.820 4.640 0.029 0.000 0.272 71 D C -2.076 174.070 176.300 -0.257 0.000 1.220 71 D CA -2.025 51.871 54.000 -0.173 0.000 0.897 71 D CB 1.477 42.206 40.800 -0.118 0.000 1.134 71 D HN 0.045 nan 8.370 nan 0.000 0.507 72 P HA -0.150 nan 4.420 nan 0.000 0.211 72 P C 1.254 178.423 177.300 -0.219 0.000 1.179 72 P CA 1.122 63.816 63.100 -0.677 0.000 0.910 72 P CB 0.290 31.572 31.700 -0.696 0.000 0.785 73 A N 0.111 122.864 122.820 -0.112 0.000 1.972 73 A HA -0.075 4.263 4.320 0.029 0.000 0.219 73 A C 2.630 180.218 177.584 0.006 0.000 1.169 73 A CA 2.170 54.203 52.037 -0.006 0.000 0.635 73 A CB -1.914 17.080 19.000 -0.011 0.000 0.810 73 A HN 0.333 nan 8.150 nan 0.000 0.446 74 G N -0.124 108.655 108.800 -0.036 0.000 2.404 74 G HA2 -0.258 3.720 3.960 0.029 0.000 0.215 74 G HA3 -0.258 3.720 3.960 0.029 0.000 0.215 74 G C 1.412 176.299 174.900 -0.022 0.000 1.174 74 G CA 1.189 46.271 45.100 -0.031 0.000 0.780 74 G HN 0.637 nan 8.290 nan 0.000 0.537 75 N N 0.032 118.715 118.700 -0.029 0.000 2.171 75 N HA -0.011 4.746 4.740 0.029 0.000 0.184 75 N C 1.958 177.520 175.510 0.087 0.000 1.021 75 N CA 1.038 54.077 53.050 -0.018 0.000 0.854 75 N CB -0.147 38.322 38.487 -0.030 0.000 0.994 75 N HN 0.298 nan 8.380 nan 0.000 0.426 76 K N 0.762 121.283 120.400 0.201 0.000 2.152 76 K HA -0.067 4.270 4.320 0.029 0.000 0.206 76 K C 1.794 178.530 176.600 0.226 0.000 1.048 76 K CA 1.151 57.634 56.287 0.326 0.000 0.933 76 K CB -0.057 32.696 32.500 0.420 0.000 0.721 76 K HN 0.182 nan 8.250 nan 0.000 0.447 77 A N 1.322 124.227 122.820 0.142 0.000 1.930 77 A HA -0.138 4.199 4.320 0.029 0.000 0.217 77 A C 1.806 179.464 177.584 0.124 0.000 1.175 77 A CA 1.443 53.550 52.037 0.116 0.000 0.627 77 A CB -0.243 18.800 19.000 0.072 0.000 0.815 77 A HN 0.303 nan 8.150 nan 0.000 0.443 78 K N -0.346 120.112 120.400 0.097 0.000 2.097 78 K HA -0.050 4.287 4.320 0.029 0.000 0.206 78 K C 1.836 178.609 176.600 0.289 0.000 1.049 78 K CA 1.344 57.714 56.287 0.138 0.000 0.933 78 K CB -0.351 32.095 32.500 -0.091 0.000 0.717 78 K HN 0.288 nan 8.250 nan 0.000 0.442 79 V N 1.960 122.023 119.914 0.249 0.000 2.270 79 V HA -0.235 3.902 4.120 0.029 0.000 0.245 79 V C 2.070 178.276 176.094 0.186 0.000 1.043 79 V CA 1.761 64.218 62.300 0.261 0.000 1.014 79 V CB -0.422 31.570 31.823 0.281 0.000 0.645 79 V HN 0.321 nan 8.190 nan 0.000 0.447 80 E N -0.174 120.153 120.200 0.212 0.000 2.097 80 E HA -0.306 4.062 4.350 0.029 0.000 0.196 80 E C 2.412 179.111 176.600 0.165 0.000 1.000 80 E CA 1.556 58.096 56.400 0.233 0.000 0.804 80 E CB -0.242 29.606 29.700 0.246 0.000 0.740 80 E HN 0.433 nan 8.360 nan 0.000 0.454 81 R N 0.667 121.254 120.500 0.146 0.000 2.083 81 R HA -0.147 4.211 4.340 0.029 0.000 0.237 81 R C 2.305 178.652 176.300 0.078 0.000 1.137 81 R CA 1.269 57.438 56.100 0.115 0.000 0.951 81 R CB -0.111 30.265 30.300 0.126 0.000 0.851 81 R HN 0.026 nan 8.270 nan 0.000 0.434 82 V N 0.023 119.982 119.914 0.075 0.000 2.379 82 V HA -0.182 3.956 4.120 0.029 0.000 0.245 82 V C 2.275 178.330 176.094 -0.065 0.000 1.044 82 V CA 1.409 63.701 62.300 -0.012 0.000 1.036 82 V CB 0.043 31.821 31.823 -0.075 0.000 0.664 82 V HN 0.194 nan 8.190 nan 0.000 0.453 83 V N 0.040 119.896 119.914 -0.096 0.000 2.358 83 V HA -0.236 3.901 4.120 0.029 0.000 0.246 83 V C 2.285 178.278 176.094 -0.169 0.000 1.047 83 V CA 2.078 64.234 62.300 -0.240 0.000 1.035 83 V CB -0.717 30.764 31.823 -0.571 0.000 0.658 83 V HN 0.533 nan 8.190 nan 0.000 0.452 84 D N 0.604 120.983 120.400 -0.035 0.000 2.123 84 D HA -0.152 4.505 4.640 0.029 0.000 0.196 84 D C 2.222 178.526 176.300 0.008 0.000 0.992 84 D CA 1.749 55.781 54.000 0.053 0.000 0.833 84 D CB -0.279 40.587 40.800 0.109 0.000 0.954 84 D HN 0.456 nan 8.370 nan 0.000 0.455 85 A N 0.927 123.743 122.820 -0.007 0.000 1.930 85 A HA 0.002 4.339 4.320 0.029 0.000 0.217 85 A C 2.313 179.872 177.584 -0.041 0.000 1.175 85 A CA 2.040 54.068 52.037 -0.015 0.000 0.627 85 A CB -0.583 18.411 19.000 -0.010 0.000 0.815 85 A HN 0.236 nan 8.150 nan 0.000 0.443 86 A N 0.034 122.810 122.820 -0.072 0.000 1.898 86 A HA -0.053 4.284 4.320 0.029 0.000 0.216 86 A C 2.113 179.632 177.584 -0.107 0.000 1.181 86 A CA 1.424 53.402 52.037 -0.098 0.000 0.620 86 A CB -0.589 18.336 19.000 -0.125 0.000 0.819 86 A HN 0.481 nan 8.150 nan 0.000 0.442 87 I N -0.174 120.338 120.570 -0.097 0.000 2.163 87 I HA -0.315 3.872 4.170 0.029 0.000 0.243 87 I C 2.946 179.028 176.117 -0.059 0.000 1.085 87 I CA 1.207 62.459 61.300 -0.081 0.000 1.347 87 I CB -0.363 37.621 38.000 -0.027 0.000 1.044 87 I HN 0.374 nan 8.210 nan 0.000 0.408 88 A N 0.284 123.084 122.820 -0.034 0.000 2.019 88 A HA -0.145 4.192 4.320 0.029 0.000 0.219 88 A C 1.716 179.282 177.584 -0.030 0.000 1.164 88 A CA 1.435 53.459 52.037 -0.021 0.000 0.644 88 A CB -0.462 18.536 19.000 -0.004 0.000 0.805 88 A HN 0.461 nan 8.150 nan 0.000 0.449 89 N N 0.627 119.301 118.700 -0.044 0.000 2.279 89 N HA 0.069 4.826 4.740 0.029 0.000 0.226 89 N C -1.028 174.441 175.510 -0.068 0.000 1.126 89 N CA 0.164 53.189 53.050 -0.040 0.000 0.846 89 N CB 0.235 38.706 38.487 -0.027 0.000 1.050 89 N HN 0.222 nan 8.380 nan 0.000 0.502 90 D N 1.202 121.541 120.400 -0.102 0.000 2.735 90 D HA -0.187 4.471 4.640 0.029 0.000 0.235 90 D C -0.228 175.938 176.300 -0.222 0.000 1.175 90 D CA 1.092 54.995 54.000 -0.160 0.000 0.683 90 D CB -0.848 39.889 40.800 -0.106 0.000 1.008 90 D HN 0.414 nan 8.370 nan 0.000 0.416 91 M N -0.538 118.904 119.600 -0.263 0.000 2.593 91 M HA 0.433 4.931 4.480 0.029 0.000 0.290 91 M C -0.386 175.692 176.300 -0.369 0.000 1.244 91 M CA -0.934 54.208 55.300 -0.262 0.000 0.857 91 M CB 1.955 34.481 32.600 -0.122 0.000 1.738 91 M HN -0.110 nan 8.290 nan 0.000 0.461 92 Y N 0.371 120.569 120.300 -0.171 0.000 2.335 92 Y HA 0.680 5.247 4.550 0.028 0.000 0.323 92 Y C 0.214 176.031 175.900 -0.139 0.000 1.224 92 Y CA -0.556 57.447 58.100 -0.162 0.000 1.241 92 Y CB 1.229 39.592 38.460 -0.161 0.000 1.235 92 Y HN 0.657 nan 8.280 nan 0.000 0.492 93 A N 3.427 126.245 122.820 -0.004 0.000 2.374 93 A HA 0.739 5.077 4.320 0.029 0.000 0.305 93 A C -1.196 176.328 177.584 -0.100 0.000 1.053 93 A CA -0.669 51.319 52.037 -0.081 0.000 0.726 93 A CB 0.573 19.478 19.000 -0.159 0.000 1.229 93 A HN 0.721 nan 8.150 nan 0.000 0.431 94 I N 3.053 123.576 120.570 -0.078 0.000 2.339 94 I HA 0.330 4.517 4.170 0.029 0.000 0.290 94 I C -0.612 175.507 176.117 0.005 0.000 0.994 94 I CA -0.322 60.935 61.300 -0.072 0.000 1.191 94 I CB 1.536 39.493 38.000 -0.072 0.000 1.343 94 I HN 0.497 nan 8.210 nan 0.000 0.458 95 I N 5.845 126.463 120.570 0.080 0.000 2.291 95 I HA 0.334 4.521 4.170 0.029 0.000 0.290 95 I C 0.686 177.038 176.117 0.392 0.000 1.050 95 I CA -0.154 61.284 61.300 0.231 0.000 1.245 95 I CB 1.000 39.182 38.000 0.303 0.000 1.405 95 I HN 0.630 nan 8.210 nan 0.000 0.478 96 G N 6.024 115.008 108.800 0.306 0.000 2.368 96 G HA2 0.157 4.135 3.960 0.029 0.000 0.320 96 G HA3 0.157 4.135 3.960 0.029 0.000 0.320 96 G C -0.956 174.168 174.900 0.375 0.000 1.158 96 G CA -0.448 44.867 45.100 0.358 0.000 0.912 96 G HN 0.714 nan 8.290 nan 0.000 0.456 97 W N 4.959 126.435 121.300 0.293 0.000 2.290 97 W HA 0.154 4.831 4.660 0.029 0.000 0.408 97 W C -0.381 176.172 176.519 0.057 0.000 0.966 97 W CA -0.655 56.772 57.345 0.135 0.000 1.579 97 W CB 0.185 29.854 29.460 0.349 0.000 1.662 97 W HN 0.609 nan 8.180 nan 0.000 0.341 98 H N 3.434 122.344 119.070 -0.268 0.000 3.981 98 H HA 0.056 4.629 4.556 0.028 0.000 0.208 98 H C -0.083 174.958 175.328 -0.478 0.000 1.611 98 H CA 0.906 56.711 56.048 -0.406 0.000 1.470 98 H CB -0.086 29.309 29.762 -0.611 0.000 1.777 98 H HN 0.080 nan 8.280 nan 0.000 0.727 99 S N 0.646 116.110 115.700 -0.393 0.000 2.648 99 S HA 0.275 4.762 4.470 0.029 0.000 0.305 99 S C 0.347 174.802 174.600 -0.240 0.000 1.094 99 S CA -0.683 57.315 58.200 -0.337 0.000 0.983 99 S CB 0.928 63.934 63.200 -0.323 0.000 1.101 99 S HN 0.712 nan 8.310 nan 0.000 0.514 100 H N 0.729 119.798 119.070 -0.002 0.000 2.893 100 H HA 0.341 4.914 4.556 0.028 0.000 0.270 100 H C 0.055 175.436 175.328 0.089 0.000 1.095 100 H CA 0.424 56.518 56.048 0.077 0.000 1.186 100 H CB 0.570 30.346 29.762 0.023 0.000 1.562 100 H HN 0.534 nan 8.280 nan 0.000 0.536 101 S N -0.789 114.940 115.700 0.049 0.000 2.686 101 S HA 0.366 4.854 4.470 0.029 0.000 0.223 101 S C 1.297 175.735 174.600 -0.269 0.000 0.885 101 S CA 0.079 58.253 58.200 -0.043 0.000 1.115 101 S CB 0.266 63.473 63.200 0.011 0.000 1.459 101 S HN 0.236 nan 8.310 nan 0.000 0.444 102 A N 2.749 125.126 122.820 -0.740 0.000 2.032 102 A HA -0.191 4.147 4.320 0.029 0.000 0.221 102 A C 2.232 179.444 177.584 -0.620 0.000 1.165 102 A CA 1.785 53.384 52.037 -0.729 0.000 0.645 102 A CB -0.536 17.673 19.000 -1.319 0.000 0.807 102 A HN 0.757 nan 8.150 nan 0.000 0.453 103 E N 0.399 120.222 120.200 -0.629 0.000 2.333 103 E HA -0.210 4.158 4.350 0.029 0.000 0.198 103 E C 0.855 177.424 176.600 -0.052 0.000 1.007 103 E CA 1.308 57.554 56.400 -0.256 0.000 0.845 103 E CB -0.635 28.997 29.700 -0.113 0.000 0.766 103 E HN 0.572 nan 8.360 nan 0.000 0.507 104 N N 1.223 119.888 118.700 -0.059 0.000 2.354 104 N HA -0.052 4.705 4.740 0.029 0.000 0.179 104 N C -0.108 175.437 175.510 0.057 0.000 1.021 104 N CA 0.745 53.799 53.050 0.008 0.000 0.887 104 N CB -0.039 38.450 38.487 0.004 0.000 0.974 104 N HN 0.281 nan 8.380 nan 0.000 0.437 105 N N -0.137 118.624 118.700 0.101 0.000 2.757 105 N HA 0.213 4.970 4.740 0.029 0.000 0.296 105 N C 0.618 176.252 175.510 0.206 0.000 1.874 105 N CA -0.210 52.943 53.050 0.172 0.000 0.885 105 N CB 1.395 40.033 38.487 0.252 0.000 1.242 105 N HN 0.021 nan 8.380 nan 0.000 0.488 106 R N 0.548 121.149 120.500 0.169 0.000 2.073 106 R HA -0.134 4.223 4.340 0.029 0.000 0.234 106 R C 1.778 178.095 176.300 0.028 0.000 1.134 106 R CA 2.094 58.284 56.100 0.151 0.000 0.952 106 R CB 0.025 30.401 30.300 0.128 0.000 0.850 106 R HN 0.453 nan 8.270 nan 0.000 0.433 107 S N 0.032 115.756 115.700 0.040 0.000 2.399 107 S HA -0.129 4.359 4.470 0.029 0.000 0.231 107 S C 1.606 176.231 174.600 0.042 0.000 1.022 107 S CA 1.251 59.464 58.200 0.021 0.000 0.983 107 S CB -0.149 63.071 63.200 0.034 0.000 0.803 107 S HN 0.353 nan 8.310 nan 0.000 0.480 108 E N 2.292 122.556 120.200 0.106 0.000 2.047 108 E HA 0.141 4.508 4.350 0.029 0.000 0.191 108 E C 2.415 179.018 176.600 0.006 0.000 0.987 108 E CA 1.248 57.769 56.400 0.202 0.000 0.799 108 E CB -0.763 29.171 29.700 0.390 0.000 0.752 108 E HN 0.643 nan 8.360 nan 0.000 0.449 109 A N 0.565 123.205 122.820 -0.301 0.000 1.933 109 A HA -0.159 4.178 4.320 0.029 0.000 0.218 109 A C 2.239 179.612 177.584 -0.352 0.000 1.175 109 A CA 1.143 52.603 52.037 -0.963 0.000 0.628 109 A CB -0.638 17.771 19.000 -0.986 0.000 0.814 109 A HN 0.198 nan 8.150 nan 0.000 0.444 110 I N -1.235 119.214 120.570 -0.202 0.000 2.252 110 I HA -0.237 3.950 4.170 0.029 0.000 0.245 110 I C 2.711 178.789 176.117 -0.066 0.000 1.102 110 I CA 1.596 62.817 61.300 -0.131 0.000 1.385 110 I CB -0.293 37.630 38.000 -0.128 0.000 1.064 110 I HN 0.392 nan 8.210 nan 0.000 0.414 111 R N 0.755 121.244 120.500 -0.019 0.000 2.080 111 R HA -0.255 4.103 4.340 0.029 0.000 0.236 111 R C 2.450 178.778 176.300 0.046 0.000 1.137 111 R CA 2.061 58.185 56.100 0.039 0.000 0.943 111 R CB -0.536 29.833 30.300 0.116 0.000 0.846 111 R HN 0.205 nan 8.270 nan 0.000 0.431 112 F N 0.511 120.381 119.950 -0.135 0.000 2.046 112 F HA -0.207 4.337 4.527 0.029 0.000 0.297 112 F C 1.694 177.319 175.800 -0.291 0.000 1.123 112 F CA 1.682 59.535 58.000 -0.246 0.000 1.199 112 F CB -0.591 38.089 39.000 -0.534 0.000 0.972 112 F HN 0.002 nan 8.300 nan 0.000 0.474 113 F N 0.742 120.497 119.950 -0.326 0.000 2.365 113 F HA -0.150 4.394 4.527 0.028 0.000 0.300 113 F C 2.492 178.072 175.800 -0.368 0.000 1.090 113 F CA 1.360 59.104 58.000 -0.427 0.000 1.408 113 F CB -0.900 37.872 39.000 -0.380 0.000 1.060 113 F HN 0.124 nan 8.300 nan 0.000 0.534 114 Q N -0.238 119.490 119.800 -0.120 0.000 2.079 114 Q HA -0.214 4.143 4.340 0.029 0.000 0.200 114 Q C 2.207 178.136 176.000 -0.119 0.000 0.974 114 Q CA 1.507 57.242 55.803 -0.114 0.000 0.840 114 Q CB -0.255 28.434 28.738 -0.083 0.000 0.898 114 Q HN 0.484 nan 8.270 nan 0.000 0.430 115 E N 0.058 120.171 120.200 -0.145 0.000 2.051 115 E HA -0.186 4.181 4.350 0.029 0.000 0.192 115 E C 1.982 178.486 176.600 -0.160 0.000 0.991 115 E CA 0.910 57.229 56.400 -0.136 0.000 0.799 115 E CB 0.160 29.791 29.700 -0.115 0.000 0.748 115 E HN 0.242 nan 8.360 nan 0.000 0.449 116 M N 0.106 119.554 119.600 -0.254 0.000 2.159 116 M HA -0.115 4.382 4.480 0.029 0.000 0.263 116 M C 2.350 178.724 176.300 0.123 0.000 1.063 116 M CA 1.293 56.543 55.300 -0.083 0.000 1.110 116 M CB -0.983 31.483 32.600 -0.224 0.000 1.374 116 M HN 0.178 nan 8.290 nan 0.000 0.411 117 A N -0.163 122.677 122.820 0.034 0.000 1.898 117 A HA -0.177 4.160 4.320 0.029 0.000 0.216 117 A C 2.308 179.915 177.584 0.038 0.000 1.181 117 A CA 1.796 53.873 52.037 0.068 0.000 0.620 117 A CB -0.527 18.407 19.000 -0.110 0.000 0.819 117 A HN 0.354 nan 8.150 nan 0.000 0.442 118 R N 0.369 120.849 120.500 -0.034 0.000 2.066 118 R HA -0.055 4.303 4.340 0.029 0.000 0.232 118 R C 1.966 178.213 176.300 -0.088 0.000 1.131 118 R CA 2.128 58.196 56.100 -0.053 0.000 0.955 118 R CB -0.474 29.786 30.300 -0.067 0.000 0.851 118 R HN 0.561 nan 8.270 nan 0.000 0.432 119 K N -1.440 118.863 120.400 -0.162 0.000 2.057 119 K HA -0.127 4.211 4.320 0.029 0.000 0.206 119 K C 1.319 177.638 176.600 -0.469 0.000 1.050 119 K CA 1.651 57.713 56.287 -0.375 0.000 0.935 119 K CB -0.060 32.090 32.500 -0.584 0.000 0.715 119 K HN 0.252 nan 8.250 nan 0.000 0.439 120 Y N -0.816 119.503 120.300 0.031 0.000 2.481 120 Y HA 0.219 4.787 4.550 0.030 0.000 0.247 120 Y C 2.001 177.933 175.900 0.053 0.000 1.151 120 Y CA -0.265 57.855 58.100 0.033 0.000 1.238 120 Y CB 0.033 38.507 38.460 0.023 0.000 1.179 120 Y HN 0.064 nan 8.280 nan 0.000 0.524 121 G N 0.735 109.652 108.800 0.195 0.000 2.550 121 G HA2 -0.324 3.653 3.960 0.029 0.000 0.222 121 G HA3 -0.324 3.653 3.960 0.029 0.000 0.222 121 G C 1.603 176.571 174.900 0.114 0.000 1.113 121 G CA 1.424 46.627 45.100 0.173 0.000 0.748 121 G HN 0.326 nan 8.290 nan 0.000 0.585 122 N N -0.299 118.451 118.700 0.083 0.000 2.353 122 N HA 0.056 4.813 4.740 0.029 0.000 0.185 122 N C 0.087 175.631 175.510 0.056 0.000 1.098 122 N CA 0.255 53.340 53.050 0.058 0.000 0.872 122 N CB 0.295 38.803 38.487 0.035 0.000 0.970 122 N HN 0.144 nan 8.380 nan 0.000 0.467 123 K N 1.368 121.813 120.400 0.075 0.000 2.234 123 K HA 0.194 4.531 4.320 0.029 0.000 0.282 123 K C -1.535 175.081 176.600 0.027 0.000 1.039 123 K CA -1.956 54.361 56.287 0.050 0.000 0.928 123 K CB 1.379 33.922 32.500 0.072 0.000 1.039 123 K HN -0.040 nan 8.250 nan 0.000 0.470 124 P HA -0.054 nan 4.420 nan 0.000 0.239 124 P C -0.454 176.862 177.300 0.027 0.000 1.184 124 P CA 0.826 63.943 63.100 0.029 0.000 0.760 124 P CB 0.436 32.154 31.700 0.030 0.000 0.884 125 N N -0.399 118.267 118.700 -0.056 0.000 2.376 125 N HA -0.013 4.744 4.740 0.029 0.000 0.177 125 N C 0.511 176.000 175.510 -0.035 0.000 1.024 125 N CA 0.401 53.387 53.050 -0.107 0.000 0.893 125 N CB -0.577 37.792 38.487 -0.196 0.000 0.980 125 N HN 0.004 nan 8.380 nan 0.000 0.439 126 V N 1.820 121.671 119.914 -0.104 0.000 2.614 126 V HA 0.232 4.369 4.120 0.029 0.000 0.291 126 V C 0.185 176.075 176.094 -0.339 0.000 1.049 126 V CA -0.183 61.977 62.300 -0.233 0.000 1.038 126 V CB 0.801 32.465 31.823 -0.265 0.000 0.980 126 V HN 0.096 nan 8.190 nan 0.000 0.481 127 I N 4.174 124.500 120.570 -0.406 0.000 2.647 127 I HA 0.452 4.640 4.170 0.029 0.000 0.295 127 I C -1.320 174.519 176.117 -0.462 0.000 1.078 127 I CA -0.682 60.361 61.300 -0.429 0.000 1.048 127 I CB 2.188 40.014 38.000 -0.290 0.000 1.239 127 I HN 0.454 nan 8.210 nan 0.000 0.421 128 Y N 3.058 123.327 120.300 -0.051 0.000 2.341 128 Y HA 0.458 5.026 4.550 0.029 0.000 0.337 128 Y C 0.083 175.928 175.900 -0.091 0.000 1.014 128 Y CA -0.805 57.286 58.100 -0.015 0.000 1.111 128 Y CB 1.239 39.591 38.460 -0.179 0.000 1.194 128 Y HN 0.444 nan 8.280 nan 0.000 0.462 129 E N 4.712 125.027 120.200 0.192 0.000 2.255 129 E HA 0.257 4.624 4.350 0.029 0.000 0.245 129 E C 0.346 177.093 176.600 0.245 0.000 0.909 129 E CA -0.208 56.275 56.400 0.138 0.000 0.747 129 E CB 0.510 30.301 29.700 0.152 0.000 1.215 129 E HN 0.874 nan 8.360 nan 0.000 0.424 130 I N 2.157 122.753 120.570 0.043 0.000 3.251 130 I HA 0.148 4.335 4.170 0.029 0.000 0.277 130 I C -0.326 176.052 176.117 0.434 0.000 1.268 130 I CA 0.320 61.650 61.300 0.050 0.000 1.449 130 I CB 0.218 38.037 38.000 -0.302 0.000 1.083 130 I HN 0.326 nan 8.210 nan 0.000 0.464 131 Y N 2.328 122.777 120.300 0.249 0.000 2.347 131 Y HA 0.264 4.831 4.550 0.029 0.000 0.339 131 Y C 0.615 176.565 175.900 0.083 0.000 1.152 131 Y CA -1.905 56.313 58.100 0.197 0.000 1.321 131 Y CB 0.156 38.690 38.460 0.124 0.000 1.137 131 Y HN 0.028 nan 8.280 nan 0.000 0.486 132 N N 3.100 121.997 118.700 0.330 0.000 2.020 132 N HA -0.189 4.569 4.740 0.029 0.000 0.200 132 N C -0.285 175.236 175.510 0.019 0.000 1.054 132 N CA 2.308 55.418 53.050 0.100 0.000 0.874 132 N CB 0.158 38.503 38.487 -0.237 0.000 1.075 132 N HN 0.714 nan 8.380 nan 0.000 0.446 133 E N -0.294 119.880 120.200 -0.044 0.000 2.580 133 E HA 0.330 4.697 4.350 0.029 0.000 0.248 133 E C -2.590 173.984 176.600 -0.044 0.000 1.018 133 E CA -1.757 54.618 56.400 -0.042 0.000 0.775 133 E CB 2.197 31.983 29.700 0.142 0.000 1.378 133 E HN 0.329 nan 8.360 nan 0.000 0.401 134 P HA 0.058 nan 4.420 nan 0.000 0.271 134 P C -0.175 176.932 177.300 -0.322 0.000 1.218 134 P CA 0.190 63.019 63.100 -0.451 0.000 0.780 134 P CB 0.988 32.260 31.700 -0.713 0.000 0.901 135 L N 1.529 122.574 121.223 -0.298 0.000 2.812 135 L HA 0.251 4.608 4.340 0.029 0.000 0.172 135 L C 0.848 177.546 176.870 -0.287 0.000 1.892 135 L CA -0.778 53.774 54.840 -0.479 0.000 2.525 135 L CB -0.197 41.583 42.059 -0.466 0.000 2.930 135 L HN 0.173 nan 8.230 nan 0.000 0.625 136 Q N 1.857 121.528 119.800 -0.215 0.000 2.489 136 Q HA 0.260 4.617 4.340 0.029 0.000 0.231 136 Q C -0.936 175.025 176.000 -0.064 0.000 1.273 136 Q CA 0.192 55.937 55.803 -0.097 0.000 0.898 136 Q CB 0.207 28.915 28.738 -0.050 0.000 1.545 136 Q HN 0.200 nan 8.270 nan 0.000 0.538 137 V N 0.662 120.545 119.914 -0.052 0.000 3.049 137 V HA 0.327 4.464 4.120 0.029 0.000 0.309 137 V C -0.186 175.916 176.094 0.013 0.000 1.148 137 V CA -0.793 61.494 62.300 -0.022 0.000 0.990 137 V CB 2.580 34.384 31.823 -0.031 0.000 1.039 137 V HN 0.668 nan 8.190 nan 0.000 0.430 138 S N 3.622 119.337 115.700 0.026 0.000 2.576 138 S HA 0.110 4.597 4.470 0.029 0.000 0.276 138 S C 0.629 175.284 174.600 0.092 0.000 1.339 138 S CA -0.002 58.234 58.200 0.061 0.000 1.039 138 S CB 0.521 63.744 63.200 0.038 0.000 0.902 138 S HN 0.868 nan 8.310 nan 0.000 0.516 139 W N 3.816 125.107 121.300 -0.015 0.000 2.474 139 W HA -0.083 4.594 4.660 0.029 0.000 0.319 139 W C 1.731 178.261 176.519 0.019 0.000 1.165 139 W CA 1.293 58.635 57.345 -0.005 0.000 1.356 139 W CB -1.030 28.423 29.460 -0.012 0.000 1.172 139 W HN 0.716 nan 8.180 nan 0.000 0.478 140 S N 1.630 117.289 115.700 -0.067 0.000 2.400 140 S HA -0.198 4.290 4.470 0.029 0.000 0.232 140 S C 1.230 175.744 174.600 -0.144 0.000 1.025 140 S CA 1.670 59.776 58.200 -0.156 0.000 0.993 140 S CB -0.373 62.864 63.200 0.062 0.000 0.808 140 S HN 0.330 nan 8.310 nan 0.000 0.478 141 N N -0.092 118.561 118.700 -0.078 0.000 2.388 141 N HA 0.120 4.877 4.740 0.029 0.000 0.176 141 N C 1.171 176.645 175.510 -0.059 0.000 1.062 141 N CA 0.761 53.779 53.050 -0.054 0.000 0.895 141 N CB 0.153 38.631 38.487 -0.015 0.000 1.018 141 N HN 0.313 nan 8.380 nan 0.000 0.456 142 T N 0.290 114.798 114.554 -0.076 0.000 3.221 142 T HA 0.333 4.700 4.350 0.029 0.000 0.250 142 T C 1.996 176.666 174.700 -0.050 0.000 0.988 142 T CA -0.150 61.926 62.100 -0.040 0.000 1.163 142 T CB 0.410 69.275 68.868 -0.006 0.000 1.098 142 T HN -0.078 nan 8.240 nan 0.000 0.422 143 I N 1.489 121.981 120.570 -0.130 0.000 2.202 143 I HA -0.088 4.099 4.170 0.029 0.000 0.242 143 I C 2.576 178.495 176.117 -0.330 0.000 1.091 143 I CA 1.283 62.489 61.300 -0.156 0.000 1.368 143 I CB -0.247 37.639 38.000 -0.190 0.000 1.058 143 I HN 0.149 nan 8.210 nan 0.000 0.410 144 K N 1.057 121.024 120.400 -0.722 0.000 2.009 144 K HA -0.172 4.166 4.320 0.029 0.000 0.210 144 K C -0.521 175.919 176.600 -0.266 0.000 1.049 144 K CA 1.827 57.715 56.287 -0.666 0.000 0.929 144 K CB -0.825 31.218 32.500 -0.762 0.000 0.714 144 K HN 0.154 nan 8.250 nan 0.000 0.440 145 P HA -0.156 nan 4.420 nan 0.000 0.217 145 P C 0.835 178.105 177.300 -0.051 0.000 1.150 145 P CA 1.014 64.061 63.100 -0.087 0.000 0.832 145 P CB -0.089 31.578 31.700 -0.055 0.000 0.787 146 Y N 0.846 121.079 120.300 -0.113 0.000 2.133 146 Y HA -0.160 4.408 4.550 0.029 0.000 0.287 146 Y C 2.369 178.207 175.900 -0.104 0.000 1.134 146 Y CA 1.859 59.907 58.100 -0.085 0.000 1.133 146 Y CB -1.091 37.348 38.460 -0.034 0.000 0.987 146 Y HN -0.129 nan 8.280 nan 0.000 0.502 147 A N 0.605 123.389 122.820 -0.059 0.000 1.892 147 A HA -0.258 4.080 4.320 0.029 0.000 0.218 147 A C 2.085 179.530 177.584 -0.232 0.000 1.188 147 A CA 2.150 54.092 52.037 -0.158 0.000 0.631 147 A CB -0.901 18.091 19.000 -0.013 0.000 0.822 147 A HN 0.693 nan 8.150 nan 0.000 0.447 148 E N -0.466 119.630 120.200 -0.173 0.000 2.077 148 E HA -0.134 4.234 4.350 0.029 0.000 0.193 148 E C 2.348 178.838 176.600 -0.183 0.000 0.989 148 E CA 0.937 57.250 56.400 -0.145 0.000 0.800 148 E CB -0.294 29.345 29.700 -0.101 0.000 0.746 148 E HN 0.643 nan 8.360 nan 0.000 0.452 149 A N 0.886 123.572 122.820 -0.224 0.000 1.877 149 A HA -0.156 4.182 4.320 0.029 0.000 0.216 149 A C 2.518 179.930 177.584 -0.287 0.000 1.186 149 A CA 1.335 53.235 52.037 -0.228 0.000 0.620 149 A CB -0.730 18.134 19.000 -0.227 0.000 0.822 149 A HN 0.114 nan 8.150 nan 0.000 0.443 150 V N 0.342 119.998 119.914 -0.430 0.000 2.261 150 V HA -0.284 3.853 4.120 0.029 0.000 0.246 150 V C 2.437 178.312 176.094 -0.365 0.000 1.047 150 V CA 2.097 64.123 62.300 -0.457 0.000 1.015 150 V CB -0.797 30.630 31.823 -0.661 0.000 0.642 150 V HN 0.570 nan 8.190 nan 0.000 0.446 151 I N 0.039 120.416 120.570 -0.322 0.000 2.264 151 I HA -0.270 3.917 4.170 0.029 0.000 0.248 151 I C 2.717 178.716 176.117 -0.196 0.000 1.111 151 I CA 1.799 62.950 61.300 -0.249 0.000 1.382 151 I CB -0.437 37.456 38.000 -0.177 0.000 1.060 151 I HN 0.313 nan 8.210 nan 0.000 0.418 152 S N 0.346 115.940 115.700 -0.175 0.000 2.356 152 S HA -0.179 4.308 4.470 0.029 0.000 0.223 152 S C 2.232 176.749 174.600 -0.139 0.000 1.032 152 S CA 1.442 59.562 58.200 -0.133 0.000 1.005 152 S CB -0.201 62.928 63.200 -0.118 0.000 0.867 152 S HN 0.492 nan 8.310 nan 0.000 0.449 153 A N 1.395 124.114 122.820 -0.168 0.000 1.877 153 A HA -0.033 4.304 4.320 0.029 0.000 0.216 153 A C 2.116 179.598 177.584 -0.170 0.000 1.186 153 A CA 1.592 53.535 52.037 -0.156 0.000 0.620 153 A CB -0.822 18.076 19.000 -0.169 0.000 0.822 153 A HN 0.607 nan 8.150 nan 0.000 0.443 154 I N -1.051 119.378 120.570 -0.235 0.000 2.113 154 I HA -0.248 3.940 4.170 0.029 0.000 0.238 154 I C 2.609 178.618 176.117 -0.181 0.000 1.070 154 I CA 1.145 62.275 61.300 -0.283 0.000 1.332 154 I CB -0.354 37.369 38.000 -0.461 0.000 1.044 154 I HN 0.200 nan 8.210 nan 0.000 0.402 155 R N 0.910 121.322 120.500 -0.147 0.000 2.170 155 R HA -0.155 4.203 4.340 0.029 0.000 0.242 155 R C 2.157 178.418 176.300 -0.065 0.000 1.145 155 R CA 1.423 57.472 56.100 -0.086 0.000 0.984 155 R CB -0.952 29.304 30.300 -0.073 0.000 0.869 155 R HN 0.441 nan 8.270 nan 0.000 0.455 156 A N 0.241 123.015 122.820 -0.077 0.000 2.014 156 A HA -0.040 4.298 4.320 0.029 0.000 0.218 156 A C 2.141 179.695 177.584 -0.049 0.000 1.163 156 A CA 0.920 52.922 52.037 -0.058 0.000 0.652 156 A CB -0.121 18.841 19.000 -0.063 0.000 0.808 156 A HN 0.204 nan 8.150 nan 0.000 0.449 157 I N -1.542 118.992 120.570 -0.059 0.000 2.685 157 I HA 0.064 4.251 4.170 0.029 0.000 0.251 157 I C 0.208 176.313 176.117 -0.020 0.000 1.102 157 I CA 0.413 61.686 61.300 -0.044 0.000 1.442 157 I CB 0.186 38.150 38.000 -0.059 0.000 1.194 157 I HN 0.120 nan 8.210 nan 0.000 0.448 158 D N 1.957 122.345 120.400 -0.019 0.000 2.461 158 D HA 0.182 4.840 4.640 0.029 0.000 0.240 158 D C -1.837 174.477 176.300 0.022 0.000 1.094 158 D CA -2.461 51.559 54.000 0.034 0.000 0.868 158 D CB 1.514 42.380 40.800 0.110 0.000 1.062 158 D HN -0.002 nan 8.370 nan 0.000 0.530 159 P HA 0.017 nan 4.420 nan 0.000 0.236 159 P C 0.165 177.481 177.300 0.027 0.000 1.177 159 P CA 0.665 63.772 63.100 0.012 0.000 0.773 159 P CB 0.600 32.304 31.700 0.007 0.000 0.878 160 D N -2.564 117.866 120.400 0.051 0.000 2.486 160 D HA 0.039 4.696 4.640 0.029 0.000 0.243 160 D C -0.018 176.326 176.300 0.072 0.000 1.146 160 D CA -0.231 53.801 54.000 0.054 0.000 0.821 160 D CB -0.998 39.829 40.800 0.046 0.000 1.201 160 D HN -0.045 nan 8.370 nan 0.000 0.525 161 N N 1.245 120.013 118.700 0.112 0.000 2.513 161 N HA 0.204 4.961 4.740 0.029 0.000 0.268 161 N C -0.285 175.284 175.510 0.098 0.000 1.180 161 N CA -0.498 52.611 53.050 0.099 0.000 0.948 161 N CB 0.990 39.536 38.487 0.098 0.000 1.083 161 N HN 0.081 nan 8.380 nan 0.000 0.455 162 L N 3.042 124.277 121.223 0.020 0.000 2.578 162 L HA 0.105 4.462 4.340 0.029 0.000 0.279 162 L C -0.680 176.190 176.870 0.000 0.000 1.227 162 L CA 0.903 55.740 54.840 -0.006 0.000 0.900 162 L CB -0.197 41.835 42.059 -0.044 0.000 1.144 162 L HN 0.485 nan 8.230 nan 0.000 0.496 163 I N 6.452 127.018 120.570 -0.007 0.000 2.433 163 I HA 0.381 4.568 4.170 0.029 0.000 0.292 163 I C -0.483 175.563 176.117 -0.120 0.000 1.001 163 I CA -0.455 60.831 61.300 -0.023 0.000 1.119 163 I CB 1.535 39.500 38.000 -0.058 0.000 1.289 163 I HN 0.464 nan 8.210 nan 0.000 0.438 164 I N 6.541 127.033 120.570 -0.129 0.000 2.378 164 I HA 0.404 4.591 4.170 0.029 0.000 0.291 164 I C -0.596 175.478 176.117 -0.072 0.000 0.992 164 I CA -0.900 60.315 61.300 -0.142 0.000 1.154 164 I CB 1.871 39.761 38.000 -0.183 0.000 1.315 164 I HN 0.156 nan 8.210 nan 0.000 0.448 165 V N 4.925 124.793 119.914 -0.075 0.000 2.398 165 V HA 0.491 4.629 4.120 0.029 0.000 0.286 165 V C 0.813 176.995 176.094 0.147 0.000 1.026 165 V CA -0.676 61.669 62.300 0.076 0.000 0.868 165 V CB 1.419 33.332 31.823 0.150 0.000 0.982 165 V HN 0.899 nan 8.190 nan 0.000 0.443 166 G N 3.079 111.949 108.800 0.118 0.000 2.544 166 G HA2 0.481 4.458 3.960 0.029 0.000 0.242 166 G HA3 0.481 4.458 3.960 0.029 0.000 0.242 166 G C 0.175 175.108 174.900 0.055 0.000 1.247 166 G CA 0.275 45.365 45.100 -0.017 0.000 0.840 166 G HN 0.861 nan 8.290 nan 0.000 0.578 167 T N -0.155 114.388 114.554 -0.018 0.000 2.932 167 T HA 0.672 5.040 4.350 0.029 0.000 0.289 167 T C -2.834 171.840 174.700 -0.043 0.000 1.039 167 T CA -1.947 60.173 62.100 0.034 0.000 1.024 167 T CB 2.328 71.163 68.868 -0.054 0.000 1.090 167 T HN 0.255 nan 8.240 nan 0.000 0.496 168 P HA 0.145 nan 4.420 nan 0.000 0.269 168 P C -0.157 177.110 177.300 -0.054 0.000 1.211 168 P CA 0.378 63.458 63.100 -0.033 0.000 0.781 168 P CB 0.036 31.756 31.700 0.033 0.000 0.877 169 S N 0.536 116.168 115.700 -0.112 0.000 3.341 169 S HA -0.166 4.321 4.470 0.029 0.000 0.414 169 S C -0.414 174.227 174.600 0.069 0.000 0.869 169 S CA 0.838 58.986 58.200 -0.086 0.000 1.349 169 S CB -2.194 61.054 63.200 0.080 0.000 0.938 169 S HN 0.611 nan 8.310 nan 0.000 0.615 170 W N -0.177 121.134 121.300 0.019 0.000 5.950 170 W HA -0.273 4.406 4.660 0.033 0.000 0.383 170 W C 0.802 177.316 176.519 -0.008 0.000 1.418 170 W CA 0.341 57.717 57.345 0.051 0.000 0.994 170 W CB -2.670 26.846 29.460 0.093 0.000 2.552 170 W HN 0.943 nan 8.180 nan 0.000 1.551 171 S N -1.262 114.454 115.700 0.028 0.000 3.682 171 S HA -0.317 4.171 4.470 0.029 0.000 0.354 171 S C 1.298 175.897 174.600 -0.002 0.000 1.034 171 S CA 1.520 59.670 58.200 -0.083 0.000 1.084 171 S CB -0.927 62.048 63.200 -0.375 0.000 0.903 171 S HN 0.743 nan 8.310 nan 0.000 0.470 172 Q N -0.138 119.688 119.800 0.044 0.000 2.423 172 Q HA 0.188 4.545 4.340 0.029 0.000 0.231 172 Q C 0.395 176.401 176.000 0.010 0.000 0.894 172 Q CA -0.063 55.763 55.803 0.039 0.000 0.938 172 Q CB 0.117 28.883 28.738 0.047 0.000 1.079 172 Q HN 0.413 nan 8.270 nan 0.000 0.552 173 N N 1.915 120.609 118.700 -0.010 0.000 3.210 173 N HA -0.025 4.732 4.740 0.029 0.000 0.314 173 N C 0.943 176.379 175.510 -0.124 0.000 1.291 173 N CA 0.089 53.110 53.050 -0.049 0.000 1.202 173 N CB 0.515 38.980 38.487 -0.036 0.000 1.475 173 N HN 0.171 nan 8.380 nan 0.000 0.554 174 V N -1.971 117.880 119.914 -0.106 0.000 2.809 174 V HA -0.141 3.996 4.120 0.029 0.000 0.256 174 V C 1.732 177.684 176.094 -0.236 0.000 1.080 174 V CA 1.284 63.481 62.300 -0.171 0.000 1.102 174 V CB -0.278 31.509 31.823 -0.059 0.000 0.705 174 V HN 0.335 nan 8.190 nan 0.000 0.475 175 D N 1.154 121.457 120.400 -0.162 0.000 2.097 175 D HA -0.291 4.367 4.640 0.029 0.000 0.197 175 D C 2.021 178.191 176.300 -0.217 0.000 0.984 175 D CA 1.655 55.561 54.000 -0.157 0.000 0.826 175 D CB -0.393 40.353 40.800 -0.091 0.000 0.973 175 D HN 0.633 nan 8.370 nan 0.000 0.460 176 E N 1.149 121.223 120.200 -0.209 0.000 2.130 176 E HA -0.193 4.174 4.350 0.029 0.000 0.196 176 E C 2.129 178.450 176.600 -0.465 0.000 0.998 176 E CA 1.314 57.581 56.400 -0.221 0.000 0.806 176 E CB -0.112 29.512 29.700 -0.126 0.000 0.738 176 E HN 0.333 nan 8.360 nan 0.000 0.459 177 A N 0.772 123.123 122.820 -0.781 0.000 1.930 177 A HA -0.160 4.177 4.320 0.029 0.000 0.217 177 A C 2.301 179.313 177.584 -0.953 0.000 1.175 177 A CA 1.750 52.890 52.037 -1.496 0.000 0.627 177 A CB -0.660 17.366 19.000 -1.622 0.000 0.815 177 A HN 0.442 nan 8.150 nan 0.000 0.443 178 S N -0.056 115.260 115.700 -0.640 0.000 2.442 178 S HA -0.137 4.350 4.470 0.029 0.000 0.236 178 S C 1.651 176.097 174.600 -0.256 0.000 1.007 178 S CA 1.144 59.084 58.200 -0.433 0.000 0.965 178 S CB -0.397 62.624 63.200 -0.298 0.000 0.773 178 S HN 0.610 nan 8.310 nan 0.000 0.504 179 R N 0.821 121.185 120.500 -0.226 0.000 2.313 179 R HA 0.249 4.606 4.340 0.029 0.000 0.199 179 R C -0.218 176.063 176.300 -0.031 0.000 0.958 179 R CA 0.681 56.719 56.100 -0.104 0.000 1.047 179 R CB 0.043 30.296 30.300 -0.078 0.000 0.955 179 R HN 0.336 nan 8.270 nan 0.000 0.481 180 D N -0.239 120.147 120.400 -0.023 0.000 3.449 180 D HA 0.153 4.810 4.640 0.029 0.000 0.262 180 D C -2.748 173.722 176.300 0.283 0.000 1.343 180 D CA -1.964 52.138 54.000 0.171 0.000 0.787 180 D CB 0.689 41.689 40.800 0.334 0.000 1.412 180 D HN -0.173 nan 8.370 nan 0.000 0.652 181 P HA 0.182 nan 4.420 nan 0.000 0.270 181 P C 0.076 177.573 177.300 0.328 0.000 1.227 181 P CA -0.142 63.069 63.100 0.185 0.000 0.788 181 P CB 0.882 32.639 31.700 0.095 0.000 0.926 182 I N 1.400 122.226 120.570 0.426 0.000 2.342 182 I HA 0.157 4.344 4.170 0.029 0.000 0.291 182 I C 0.813 177.039 176.117 0.182 0.000 1.010 182 I CA -0.371 61.098 61.300 0.282 0.000 1.308 182 I CB 0.582 38.741 38.000 0.265 0.000 1.400 182 I HN 0.270 nan 8.210 nan 0.000 0.488 183 N N 5.919 124.688 118.700 0.114 0.000 2.605 183 N HA 0.492 5.249 4.740 0.029 0.000 0.258 183 N C -0.883 174.658 175.510 0.053 0.000 1.156 183 N CA 0.037 53.134 53.050 0.079 0.000 1.008 183 N CB 0.286 38.806 38.487 0.055 0.000 1.354 183 N HN 0.740 nan 8.380 nan 0.000 0.509 184 A N 2.186 125.040 122.820 0.057 0.000 2.610 184 A HA 0.485 4.822 4.320 0.029 0.000 0.291 184 A C -1.107 176.496 177.584 0.032 0.000 1.086 184 A CA -0.977 51.077 52.037 0.028 0.000 0.677 184 A CB 0.814 19.818 19.000 0.007 0.000 1.278 184 A HN 0.544 nan 8.150 nan 0.000 0.414 185 K N 0.905 121.315 120.400 0.018 0.000 2.218 185 K HA 0.382 4.719 4.320 0.029 0.000 0.276 185 K C -0.219 176.394 176.600 0.022 0.000 1.022 185 K CA 0.075 56.376 56.287 0.024 0.000 0.946 185 K CB 0.171 32.681 32.500 0.018 0.000 1.000 185 K HN 0.593 nan 8.250 nan 0.000 0.468 186 N N 2.456 121.178 118.700 0.036 0.000 2.688 186 N HA -0.183 4.574 4.740 0.029 0.000 0.258 186 N C -1.203 174.310 175.510 0.004 0.000 1.016 186 N CA 0.926 53.998 53.050 0.037 0.000 0.747 186 N CB -0.961 37.551 38.487 0.043 0.000 0.895 186 N HN 0.413 nan 8.380 nan 0.000 0.543 187 I N -0.354 120.206 120.570 -0.017 0.000 2.441 187 I HA 0.690 4.878 4.170 0.029 0.000 0.295 187 I C 0.820 176.824 176.117 -0.188 0.000 0.994 187 I CA -1.027 60.194 61.300 -0.131 0.000 1.144 187 I CB 1.543 39.443 38.000 -0.167 0.000 1.314 187 I HN 0.204 nan 8.210 nan 0.000 0.445 188 A N 5.847 128.499 122.820 -0.280 0.000 2.435 188 A HA 0.875 5.213 4.320 0.029 0.000 0.296 188 A C -1.790 175.551 177.584 -0.405 0.000 1.147 188 A CA -0.431 51.517 52.037 -0.148 0.000 0.775 188 A CB 1.455 20.512 19.000 0.095 0.000 1.340 188 A HN 0.534 nan 8.150 nan 0.000 0.427 189 Y N -0.503 119.858 120.300 0.102 0.000 2.462 189 Y HA 0.562 5.129 4.550 0.028 0.000 0.346 189 Y C 0.866 176.819 175.900 0.088 0.000 0.976 189 Y CA -0.353 57.784 58.100 0.063 0.000 1.044 189 Y CB 2.180 40.625 38.460 -0.025 0.000 1.230 189 Y HN 0.719 nan 8.280 nan 0.000 0.455 190 T N 2.262 116.918 114.554 0.170 0.000 2.889 190 T HA 0.589 4.956 4.350 0.029 0.000 0.291 190 T C -1.184 173.547 174.700 0.050 0.000 0.995 190 T CA -0.465 61.700 62.100 0.108 0.000 1.092 190 T CB 0.694 69.557 68.868 -0.009 0.000 0.954 190 T HN 0.534 nan 8.240 nan 0.000 0.506 191 L N 3.825 125.122 121.223 0.123 0.000 2.409 191 L HA 0.572 4.930 4.340 0.029 0.000 0.272 191 L C -1.172 175.858 176.870 0.267 0.000 0.980 191 L CA -0.422 54.512 54.840 0.157 0.000 0.826 191 L CB 1.744 43.955 42.059 0.253 0.000 1.268 191 L HN 0.930 nan 8.230 nan 0.000 0.407 192 H N 5.016 124.157 119.070 0.120 0.000 2.538 192 H HA 0.720 5.294 4.556 0.030 0.000 0.353 192 H C -1.340 174.024 175.328 0.060 0.000 1.109 192 H CA -0.633 55.440 56.048 0.041 0.000 1.192 192 H CB 1.879 31.694 29.762 0.087 0.000 1.555 192 H HN 0.619 nan 8.280 nan 0.000 0.518 193 F N 0.419 120.368 119.950 -0.002 0.000 2.662 193 F HA 0.521 5.063 4.527 0.026 0.000 0.312 193 F C -2.263 173.500 175.800 -0.061 0.000 1.113 193 F CA -1.180 56.806 58.000 -0.024 0.000 0.951 193 F CB 1.301 39.871 39.000 -0.716 0.000 1.344 193 F HN 0.324 nan 8.300 nan 0.000 0.462 194 Y N 1.487 122.022 120.300 0.393 0.000 2.333 194 Y HA 0.587 5.152 4.550 0.026 0.000 0.324 194 Y C 0.860 176.886 175.900 0.210 0.000 1.033 194 Y CA -0.582 57.600 58.100 0.137 0.000 1.224 194 Y CB 1.972 40.405 38.460 -0.046 0.000 1.120 194 Y HN 1.008 nan 8.280 nan 0.000 0.457 195 A N 2.301 125.366 122.820 0.408 0.000 2.093 195 A HA -0.205 4.132 4.320 0.029 0.000 0.222 195 A C 2.203 179.966 177.584 0.299 0.000 1.162 195 A CA 2.227 54.512 52.037 0.414 0.000 0.655 195 A CB -0.764 18.514 19.000 0.463 0.000 0.805 195 A HN 0.989 nan 8.150 nan 0.000 0.461 196 G N -2.741 106.193 108.800 0.223 0.000 2.712 196 G HA2 0.172 4.150 3.960 0.029 0.000 0.212 196 G HA3 0.172 4.150 3.960 0.029 0.000 0.212 196 G C 1.182 176.116 174.900 0.056 0.000 1.142 196 G CA 1.392 46.573 45.100 0.135 0.000 0.789 196 G HN 0.455 nan 8.290 nan 0.000 0.535 197 T N -1.056 113.491 114.554 -0.011 0.000 3.028 197 T HA 0.204 4.571 4.350 0.029 0.000 0.250 197 T C 0.194 174.821 174.700 -0.120 0.000 0.979 197 T CA -0.096 61.897 62.100 -0.177 0.000 1.004 197 T CB 0.282 68.864 68.868 -0.476 0.000 1.120 197 T HN 0.380 nan 8.240 nan 0.000 0.482 198 H N -0.144 119.084 119.070 0.263 0.000 2.499 198 H HA 0.685 5.259 4.556 0.031 0.000 0.340 198 H C 0.498 176.085 175.328 0.431 0.000 1.148 198 H CA -0.715 55.523 56.048 0.315 0.000 1.215 198 H CB 1.846 31.824 29.762 0.360 0.000 1.529 198 H HN 0.338 nan 8.280 nan 0.000 0.510 199 G N 0.593 109.629 108.800 0.393 0.000 3.195 199 G HA2 0.064 4.041 3.960 0.029 0.000 0.217 199 G HA3 0.064 4.041 3.960 0.029 0.000 0.217 199 G C 0.448 175.247 174.900 -0.168 0.000 1.166 199 G CA -0.459 44.713 45.100 0.119 0.000 0.812 199 G HN 0.552 nan 8.290 nan 0.000 0.617 200 E N 0.267 120.309 120.200 -0.264 0.000 2.147 200 E HA -0.204 4.163 4.350 0.029 0.000 0.199 200 E C 2.541 178.999 176.600 -0.236 0.000 1.005 200 E CA 2.497 58.701 56.400 -0.327 0.000 0.810 200 E CB -0.263 29.305 29.700 -0.220 0.000 0.736 200 E HN 0.373 nan 8.360 nan 0.000 0.460 201 S N 0.088 115.721 115.700 -0.111 0.000 2.368 201 S HA -0.166 4.321 4.470 0.029 0.000 0.225 201 S C 2.122 176.687 174.600 -0.058 0.000 1.030 201 S CA 1.145 59.308 58.200 -0.061 0.000 0.999 201 S CB -0.585 62.614 63.200 -0.001 0.000 0.844 201 S HN 0.346 nan 8.310 nan 0.000 0.459 202 L N 0.991 122.211 121.223 -0.006 0.000 2.141 202 L HA 0.018 4.375 4.340 0.029 0.000 0.209 202 L C 2.951 179.776 176.870 -0.075 0.000 1.094 202 L CA 1.069 55.942 54.840 0.054 0.000 0.763 202 L CB -0.214 41.999 42.059 0.258 0.000 0.908 202 L HN 0.302 nan 8.230 nan 0.000 0.437 203 R N -0.413 119.854 120.500 -0.388 0.000 2.120 203 R HA -0.139 4.219 4.340 0.029 0.000 0.234 203 R C 1.878 177.909 176.300 -0.448 0.000 1.123 203 R CA 1.238 56.860 56.100 -0.796 0.000 0.975 203 R CB -0.221 29.322 30.300 -1.262 0.000 0.866 203 R HN 0.467 nan 8.270 nan 0.000 0.446 204 N N 0.801 119.348 118.700 -0.256 0.000 2.171 204 N HA -0.116 4.641 4.740 0.029 0.000 0.184 204 N C 1.448 176.916 175.510 -0.071 0.000 1.021 204 N CA 1.105 54.075 53.050 -0.132 0.000 0.854 204 N CB -0.038 38.388 38.487 -0.102 0.000 0.994 204 N HN 0.194 nan 8.380 nan 0.000 0.426 205 K N 0.813 121.176 120.400 -0.061 0.000 2.063 205 K HA -0.019 4.318 4.320 0.029 0.000 0.208 205 K C 2.007 178.603 176.600 -0.007 0.000 1.048 205 K CA 1.210 57.479 56.287 -0.030 0.000 0.928 205 K CB -0.089 32.401 32.500 -0.016 0.000 0.713 205 K HN 0.116 nan 8.250 nan 0.000 0.442 206 A N 1.427 124.257 122.820 0.016 0.000 1.902 206 A HA -0.176 4.161 4.320 0.029 0.000 0.217 206 A C 2.030 179.703 177.584 0.149 0.000 1.181 206 A CA 1.314 53.421 52.037 0.116 0.000 0.623 206 A CB -0.399 18.727 19.000 0.210 0.000 0.818 206 A HN 0.219 nan 8.150 nan 0.000 0.443 207 R N -1.140 119.442 120.500 0.136 0.000 2.091 207 R HA -0.198 4.159 4.340 0.029 0.000 0.238 207 R C 2.495 178.822 176.300 0.045 0.000 1.136 207 R CA 1.727 57.902 56.100 0.125 0.000 0.959 207 R CB -0.261 30.091 30.300 0.088 0.000 0.856 207 R HN 0.648 nan 8.270 nan 0.000 0.437 208 Q N 0.574 120.380 119.800 0.010 0.000 2.084 208 Q HA -0.097 4.260 4.340 0.029 0.000 0.202 208 Q C 1.879 177.859 176.000 -0.033 0.000 0.978 208 Q CA 1.997 57.789 55.803 -0.018 0.000 0.844 208 Q CB -0.193 28.526 28.738 -0.032 0.000 0.898 208 Q HN 0.342 nan 8.270 nan 0.000 0.426 209 A N -0.152 122.646 122.820 -0.036 0.000 1.898 209 A HA -0.113 4.224 4.320 0.029 0.000 0.216 209 A C 1.866 179.423 177.584 -0.044 0.000 1.181 209 A CA 1.286 53.278 52.037 -0.075 0.000 0.620 209 A CB -0.639 18.311 19.000 -0.082 0.000 0.819 209 A HN 0.423 nan 8.150 nan 0.000 0.442 210 L N 0.605 121.829 121.223 0.003 0.000 2.083 210 L HA -0.145 4.212 4.340 0.029 0.000 0.209 210 L C 1.932 178.798 176.870 -0.007 0.000 1.083 210 L CA 1.658 56.502 54.840 0.007 0.000 0.752 210 L CB -1.478 40.594 42.059 0.021 0.000 0.899 210 L HN 0.366 nan 8.230 nan 0.000 0.433 211 N N -0.104 118.590 118.700 -0.010 0.000 2.244 211 N HA -0.123 4.634 4.740 0.029 0.000 0.183 211 N C 1.230 176.727 175.510 -0.021 0.000 1.016 211 N CA 0.732 53.774 53.050 -0.014 0.000 0.866 211 N CB -0.323 38.156 38.487 -0.013 0.000 0.980 211 N HN 0.339 nan 8.380 nan 0.000 0.430 212 N N 0.220 118.898 118.700 -0.035 0.000 2.449 212 N HA 0.065 4.822 4.740 0.029 0.000 0.191 212 N C 0.696 176.184 175.510 -0.037 0.000 1.161 212 N CA 0.566 53.589 53.050 -0.044 0.000 0.863 212 N CB 0.170 38.612 38.487 -0.074 0.000 0.980 212 N HN 0.301 nan 8.380 nan 0.000 0.458 213 G N 0.402 109.190 108.800 -0.020 0.000 2.149 213 G HA2 -0.250 3.728 3.960 0.029 0.000 0.235 213 G HA3 -0.250 3.728 3.960 0.029 0.000 0.235 213 G C -0.327 174.582 174.900 0.016 0.000 1.018 213 G CA -0.327 44.775 45.100 0.003 0.000 0.728 213 G HN 0.213 nan 8.290 nan 0.000 0.508 214 I N 1.142 121.707 120.570 -0.008 0.000 2.441 214 I HA 0.744 4.931 4.170 0.029 0.000 0.295 214 I C 0.559 176.732 176.117 0.093 0.000 0.994 214 I CA -0.948 60.363 61.300 0.019 0.000 1.144 214 I CB 1.783 39.660 38.000 -0.206 0.000 1.314 214 I HN 0.464 nan 8.210 nan 0.000 0.445 215 A N 7.491 130.429 122.820 0.197 0.000 2.301 215 A HA 0.765 5.102 4.320 0.029 0.000 0.298 215 A C -0.506 177.223 177.584 0.241 0.000 1.185 215 A CA -0.440 51.701 52.037 0.173 0.000 0.830 215 A CB 0.158 19.252 19.000 0.158 0.000 1.112 215 A HN 0.670 nan 8.150 nan 0.000 0.508 216 L N 0.935 122.268 121.223 0.182 0.000 2.358 216 L HA 0.725 5.082 4.340 0.029 0.000 0.268 216 L C -0.741 176.276 176.870 0.244 0.000 1.032 216 L CA -0.622 54.355 54.840 0.227 0.000 0.805 216 L CB 1.220 43.397 42.059 0.196 0.000 1.253 216 L HN 0.679 nan 8.230 nan 0.000 0.452 217 F N 0.302 120.330 119.950 0.130 0.000 2.689 217 F HA 0.367 4.911 4.527 0.029 0.000 0.332 217 F C -0.665 175.225 175.800 0.150 0.000 1.209 217 F CA -0.667 57.401 58.000 0.113 0.000 1.028 217 F CB 1.539 40.583 39.000 0.074 0.000 1.291 217 F HN -0.048 nan 8.300 nan 0.000 0.500 218 V N 5.364 125.478 119.914 0.333 0.000 2.276 218 V HA 0.079 4.216 4.120 0.029 0.000 0.249 218 V C 1.153 177.509 176.094 0.437 0.000 1.160 218 V CA 0.738 63.257 62.300 0.363 0.000 1.042 218 V CB 0.098 32.071 31.823 0.249 0.000 1.224 218 V HN 0.900 nan 8.190 nan 0.000 0.496 219 T N 0.203 115.057 114.554 0.499 0.000 3.113 219 T HA 0.057 4.425 4.350 0.029 0.000 0.263 219 T C 0.460 175.245 174.700 0.141 0.000 1.143 219 T CA 0.464 62.781 62.100 0.361 0.000 1.090 219 T CB 0.241 69.293 68.868 0.307 0.000 0.922 219 T HN 0.650 nan 8.240 nan 0.000 0.521 220 E N 0.243 120.420 120.200 -0.038 0.000 2.397 220 E HA 0.421 4.789 4.350 0.029 0.000 0.293 220 E C -1.927 174.397 176.600 -0.459 0.000 0.930 220 E CA -1.079 55.083 56.400 -0.396 0.000 0.793 220 E CB 1.515 30.669 29.700 -0.910 0.000 1.259 220 E HN 0.510 nan 8.360 nan 0.000 0.406 221 W N 3.153 124.028 121.300 -0.708 0.000 3.296 221 W HA 0.745 5.420 4.660 0.024 0.000 0.314 221 W C -1.489 174.424 176.519 -1.010 0.000 1.238 221 W CA -0.821 55.795 57.345 -1.215 0.000 1.193 221 W CB 0.938 29.416 29.460 -1.637 0.000 1.383 221 W HN 0.636 nan 8.180 nan 0.000 0.545 222 G N 0.364 108.447 108.800 -1.195 0.000 2.519 222 G HA2 0.487 4.464 3.960 0.029 0.000 0.307 222 G HA3 0.487 4.464 3.960 0.029 0.000 0.307 222 G C 0.280 175.128 174.900 -0.087 0.000 1.266 222 G CA -0.219 44.425 45.100 -0.760 0.000 0.970 222 G HN 0.665 nan 8.290 nan 0.000 0.481 223 T N -1.964 112.599 114.554 0.014 0.000 3.081 223 T HA 0.238 4.605 4.350 0.029 0.000 0.250 223 T C 0.920 175.751 174.700 0.218 0.000 1.100 223 T CA 0.235 62.495 62.100 0.266 0.000 1.038 223 T CB 0.191 69.180 68.868 0.201 0.000 0.962 223 T HN 0.262 nan 8.240 nan 0.000 0.516 224 V N 1.546 121.583 119.914 0.205 0.000 3.369 224 V HA 0.431 4.568 4.120 0.029 0.000 0.301 224 V C -0.175 176.054 176.094 0.225 0.000 1.184 224 V CA -1.252 61.161 62.300 0.189 0.000 1.013 224 V CB 1.652 33.563 31.823 0.147 0.000 1.230 224 V HN 0.313 nan 8.190 nan 0.000 0.464 225 N N 0.895 119.657 118.700 0.103 0.000 2.444 225 N HA 0.205 4.962 4.740 0.029 0.000 0.255 225 N C 0.885 176.288 175.510 -0.180 0.000 1.255 225 N CA 0.521 53.567 53.050 -0.007 0.000 0.933 225 N CB 0.848 39.305 38.487 -0.050 0.000 1.143 225 N HN 0.749 nan 8.380 nan 0.000 0.453 226 A N 0.979 123.573 122.820 -0.377 0.000 2.032 226 A HA -0.217 4.121 4.320 0.029 0.000 0.221 226 A C 1.206 178.337 177.584 -0.756 0.000 1.165 226 A CA 1.918 53.462 52.037 -0.821 0.000 0.645 226 A CB -0.472 18.191 19.000 -0.560 0.000 0.807 226 A HN 0.789 nan 8.150 nan 0.000 0.453 227 D N -1.970 118.190 120.400 -0.399 0.000 2.336 227 D HA 0.246 4.904 4.640 0.029 0.000 0.229 227 D C 1.148 177.368 176.300 -0.133 0.000 1.061 227 D CA 0.864 54.719 54.000 -0.242 0.000 0.875 227 D CB -0.782 39.930 40.800 -0.147 0.000 0.904 227 D HN 0.844 nan 8.370 nan 0.000 0.525 228 G N -0.237 108.465 108.800 -0.162 0.000 2.159 228 G HA2 -0.271 3.706 3.960 0.029 0.000 0.256 228 G HA3 -0.271 3.706 3.960 0.029 0.000 0.256 228 G C 0.184 175.126 174.900 0.069 0.000 0.977 228 G CA 0.121 45.256 45.100 0.058 0.000 0.652 228 G HN 0.463 nan 8.290 nan 0.000 0.531 229 N N -0.038 118.671 118.700 0.016 0.000 3.002 229 N HA 0.663 5.421 4.740 0.029 0.000 0.331 229 N C 0.621 176.148 175.510 0.027 0.000 1.384 229 N CA 0.697 53.762 53.050 0.025 0.000 0.780 229 N CB 1.490 39.983 38.487 0.009 0.000 1.492 229 N HN 1.409 nan 8.380 nan 0.000 0.608 230 G N -1.069 107.748 108.800 0.028 0.000 2.796 230 G HA2 -0.028 3.949 3.960 0.029 0.000 0.571 230 G HA3 -0.028 3.949 3.960 0.029 0.000 0.571 230 G C -0.033 174.896 174.900 0.047 0.000 1.370 230 G CA -0.412 44.708 45.100 0.032 0.000 0.856 230 G HN 0.744 nan 8.290 nan 0.000 0.538 231 G N -1.674 107.157 108.800 0.051 0.000 2.547 231 G HA2 0.660 4.638 3.960 0.029 0.000 0.291 231 G HA3 0.660 4.638 3.960 0.029 0.000 0.291 231 G C 0.277 175.222 174.900 0.076 0.000 1.211 231 G CA 0.132 45.268 45.100 0.059 0.000 0.950 231 G HN 1.459 nan 8.290 nan 0.000 0.504 232 V N 0.537 120.500 119.914 0.081 0.000 2.572 232 V HA 0.059 4.196 4.120 0.029 0.000 0.291 232 V C 0.616 176.779 176.094 0.115 0.000 1.039 232 V CA -0.183 62.180 62.300 0.105 0.000 1.055 232 V CB 1.014 32.896 31.823 0.098 0.000 0.969 232 V HN 0.755 nan 8.190 nan 0.000 0.482 233 N N 3.436 122.224 118.700 0.146 0.000 2.645 233 N HA 0.185 4.942 4.740 0.029 0.000 0.233 233 N C 0.917 176.523 175.510 0.160 0.000 1.058 233 N CA -0.399 52.736 53.050 0.141 0.000 0.942 233 N CB 0.710 39.291 38.487 0.157 0.000 1.210 233 N HN 0.640 nan 8.380 nan 0.000 0.512 234 Q N 0.879 120.755 119.800 0.128 0.000 2.045 234 Q HA -0.171 4.187 4.340 0.029 0.000 0.206 234 Q C 1.462 177.535 176.000 0.121 0.000 0.991 234 Q CA 2.195 58.073 55.803 0.124 0.000 0.851 234 Q CB -0.125 28.669 28.738 0.092 0.000 0.911 234 Q HN 0.632 nan 8.270 nan 0.000 0.418 235 T N 0.167 114.779 114.554 0.096 0.000 2.622 235 T HA -0.196 4.171 4.350 0.029 0.000 0.266 235 T C 1.624 176.378 174.700 0.091 0.000 1.047 235 T CA 1.551 63.695 62.100 0.074 0.000 1.159 235 T CB -0.397 68.501 68.868 0.050 0.000 0.863 235 T HN 0.232 nan 8.240 nan 0.000 0.422 236 E N 0.637 120.913 120.200 0.127 0.000 2.118 236 E HA -0.103 4.264 4.350 0.029 0.000 0.195 236 E C 2.387 179.168 176.600 0.301 0.000 0.992 236 E CA 1.321 57.832 56.400 0.184 0.000 0.804 236 E CB -0.673 29.179 29.700 0.252 0.000 0.741 236 E HN 0.429 nan 8.360 nan 0.000 0.458 237 T N 0.874 115.603 114.554 0.292 0.000 2.652 237 T HA -0.152 4.215 4.350 0.029 0.000 0.267 237 T C 1.225 176.058 174.700 0.221 0.000 1.039 237 T CA 1.504 63.796 62.100 0.319 0.000 1.153 237 T CB -0.453 68.611 68.868 0.327 0.000 0.863 237 T HN 0.184 nan 8.240 nan 0.000 0.428 238 D N 1.266 121.761 120.400 0.158 0.000 2.116 238 D HA -0.066 4.592 4.640 0.029 0.000 0.193 238 D C 2.344 178.684 176.300 0.066 0.000 0.998 238 D CA 1.373 55.436 54.000 0.104 0.000 0.836 238 D CB -0.575 40.268 40.800 0.072 0.000 0.951 238 D HN 0.400 nan 8.370 nan 0.000 0.449 239 A N -0.147 122.690 122.820 0.028 0.000 1.940 239 A HA -0.174 4.164 4.320 0.029 0.000 0.219 239 A C 2.203 179.727 177.584 -0.099 0.000 1.176 239 A CA 1.279 53.272 52.037 -0.075 0.000 0.631 239 A CB -1.174 17.725 19.000 -0.169 0.000 0.814 239 A HN 0.332 nan 8.150 nan 0.000 0.446 240 W N -0.583 120.637 121.300 -0.132 0.000 2.418 240 W HA -0.063 4.612 4.660 0.025 0.000 0.292 240 W C 2.273 178.728 176.519 -0.108 0.000 1.213 240 W CA 1.135 58.327 57.345 -0.256 0.000 1.283 240 W CB -0.166 28.976 29.460 -0.531 0.000 1.119 240 W HN 0.126 nan 8.180 nan 0.000 0.542 241 V N -0.272 119.739 119.914 0.162 0.000 2.358 241 V HA -0.288 3.849 4.120 0.029 0.000 0.246 241 V C 2.061 178.236 176.094 0.135 0.000 1.047 241 V CA 2.299 64.697 62.300 0.164 0.000 1.035 241 V CB -1.279 30.646 31.823 0.170 0.000 0.658 241 V HN 0.143 nan 8.190 nan 0.000 0.452 242 T N 0.127 114.721 114.554 0.066 0.000 2.746 242 T HA -0.195 4.172 4.350 0.029 0.000 0.267 242 T C 1.672 176.378 174.700 0.009 0.000 1.039 242 T CA 1.919 64.016 62.100 -0.004 0.000 1.142 242 T CB -0.396 68.459 68.868 -0.021 0.000 0.866 242 T HN 0.461 nan 8.240 nan 0.000 0.444 243 F N 1.688 121.587 119.950 -0.084 0.000 2.095 243 F HA -0.096 4.448 4.527 0.028 0.000 0.298 243 F C 2.223 178.016 175.800 -0.012 0.000 1.104 243 F CA 1.433 59.375 58.000 -0.096 0.000 1.232 243 F CB -0.388 38.494 39.000 -0.196 0.000 0.987 243 F HN 0.067 nan 8.300 nan 0.000 0.475 244 M N -0.398 119.265 119.600 0.105 0.000 2.132 244 M HA -0.175 4.322 4.480 0.029 0.000 0.263 244 M C 2.439 178.767 176.300 0.046 0.000 1.065 244 M CA 1.757 57.108 55.300 0.085 0.000 1.122 244 M CB -0.571 32.198 32.600 0.282 0.000 1.365 244 M HN 0.128 nan 8.290 nan 0.000 0.411 245 R N 0.651 121.160 120.500 0.015 0.000 2.073 245 R HA -0.175 4.183 4.340 0.029 0.000 0.234 245 R C 1.585 177.762 176.300 -0.205 0.000 1.134 245 R CA 1.911 57.879 56.100 -0.220 0.000 0.952 245 R CB -0.170 29.858 30.300 -0.454 0.000 0.850 245 R HN 0.253 nan 8.270 nan 0.000 0.433 246 D N 0.420 120.692 120.400 -0.213 0.000 2.104 246 D HA -0.137 4.520 4.640 0.029 0.000 0.194 246 D C 0.991 177.145 176.300 -0.243 0.000 0.994 246 D CA 1.179 55.047 54.000 -0.220 0.000 0.830 246 D CB -0.278 40.388 40.800 -0.223 0.000 0.959 246 D HN 0.319 nan 8.370 nan 0.000 0.452 247 N N 0.991 119.486 118.700 -0.342 0.000 2.314 247 N HA -0.025 4.732 4.740 0.029 0.000 0.200 247 N C -0.442 174.937 175.510 -0.218 0.000 1.135 247 N CA -0.000 52.857 53.050 -0.322 0.000 0.835 247 N CB 0.205 38.385 38.487 -0.512 0.000 0.989 247 N HN 0.135 nan 8.380 nan 0.000 0.478 248 N N 1.164 119.768 118.700 -0.159 0.000 2.688 248 N HA -0.182 4.576 4.740 0.029 0.000 0.258 248 N C -0.812 174.624 175.510 -0.123 0.000 1.016 248 N CA 0.721 53.704 53.050 -0.111 0.000 0.747 248 N CB -1.150 37.232 38.487 -0.175 0.000 0.895 248 N HN 0.421 nan 8.380 nan 0.000 0.543 249 I N 0.767 121.292 120.570 -0.076 0.000 2.312 249 I HA 0.123 4.310 4.170 0.029 0.000 0.290 249 I C 0.757 176.756 176.117 -0.197 0.000 1.008 249 I CA -0.370 60.853 61.300 -0.128 0.000 1.226 249 I CB 1.415 39.396 38.000 -0.030 0.000 1.371 249 I HN -0.029 nan 8.210 nan 0.000 0.468 250 S N 5.576 120.952 115.700 -0.541 0.000 2.585 250 S HA 0.306 4.793 4.470 0.029 0.000 0.273 250 S C -0.273 173.982 174.600 -0.575 0.000 1.339 250 S CA -0.500 57.294 58.200 -0.677 0.000 1.028 250 S CB 0.632 63.202 63.200 -1.051 0.000 0.906 250 S HN 0.827 nan 8.310 nan 0.000 0.528 251 N N -0.821 117.712 118.700 -0.279 0.000 2.396 251 N HA 0.687 5.444 4.740 0.029 0.000 0.275 251 N C -1.659 173.920 175.510 0.115 0.000 1.218 251 N CA -1.058 51.993 53.050 0.002 0.000 0.812 251 N CB 1.597 40.071 38.487 -0.022 0.000 1.592 251 N HN 0.591 nan 8.380 nan 0.000 0.480 252 A N 0.836 123.784 122.820 0.214 0.000 2.353 252 A HA 0.440 4.777 4.320 0.029 0.000 0.299 252 A C -0.986 176.527 177.584 -0.118 0.000 1.089 252 A CA -0.845 51.230 52.037 0.062 0.000 0.736 252 A CB 0.622 19.660 19.000 0.064 0.000 1.195 252 A HN 0.781 nan 8.150 nan 0.000 0.447 253 N N 3.105 121.600 118.700 -0.342 0.000 2.518 253 N HA 0.060 4.818 4.740 0.029 0.000 0.266 253 N C -0.760 174.436 175.510 -0.524 0.000 1.196 253 N CA -0.024 52.520 53.050 -0.842 0.000 0.947 253 N CB 0.660 38.666 38.487 -0.803 0.000 1.098 253 N HN 0.792 nan 8.380 nan 0.000 0.450 254 W N 3.936 124.782 121.300 -0.757 0.000 2.349 254 W HA 0.576 5.252 4.660 0.026 0.000 0.309 254 W C -1.689 174.627 176.519 -0.337 0.000 1.083 254 W CA -0.517 56.569 57.345 -0.432 0.000 1.224 254 W CB 0.955 30.228 29.460 -0.312 0.000 1.256 254 W HN 0.525 nan 8.180 nan 0.000 0.461 255 A N 6.818 129.209 122.820 -0.715 0.000 2.574 255 A HA 0.416 4.753 4.320 0.029 0.000 0.297 255 A C -1.850 175.314 177.584 -0.701 0.000 1.062 255 A CA -0.839 50.678 52.037 -0.867 0.000 0.686 255 A CB 1.890 20.046 19.000 -1.407 0.000 1.285 255 A HN 0.550 nan 8.150 nan 0.000 0.403 256 L N 2.987 123.799 121.223 -0.686 0.000 2.401 256 L HA 0.403 4.761 4.340 0.029 0.000 0.283 256 L C -0.372 175.910 176.870 -0.980 0.000 1.151 256 L CA 0.672 55.030 54.840 -0.803 0.000 0.942 256 L CB -0.964 40.671 42.059 -0.706 0.000 1.283 256 L HN 0.909 nan 8.230 nan 0.000 0.442 257 N N 2.330 120.513 118.700 -0.860 0.000 2.934 257 N HA 0.371 5.128 4.740 0.029 0.000 0.253 257 N C -0.711 174.610 175.510 -0.315 0.000 1.466 257 N CA -0.382 52.231 53.050 -0.728 0.000 0.858 257 N CB 1.642 39.830 38.487 -0.499 0.000 1.459 257 N HN 0.409 nan 8.380 nan 0.000 0.532 258 D N -0.602 119.805 120.400 0.011 0.000 2.650 258 D HA 0.140 4.797 4.640 0.029 0.000 0.265 258 D C -0.314 175.990 176.300 0.007 0.000 1.339 258 D CA -0.250 53.816 54.000 0.110 0.000 0.816 258 D CB -0.130 40.865 40.800 0.324 0.000 1.091 258 D HN 0.415 nan 8.370 nan 0.000 0.483 259 K N 0.614 120.927 120.400 -0.146 0.000 2.319 259 K HA 0.054 4.392 4.320 0.029 0.000 0.265 259 K C 0.181 176.733 176.600 -0.079 0.000 1.000 259 K CA -0.515 55.673 56.287 -0.165 0.000 0.943 259 K CB 0.502 32.798 32.500 -0.340 0.000 0.950 259 K HN -0.149 nan 8.250 nan 0.000 0.485 260 N N 3.387 122.065 118.700 -0.037 0.000 3.050 260 N HA -0.025 4.732 4.740 0.029 0.000 0.289 260 N C -1.580 173.932 175.510 0.004 0.000 1.209 260 N CA -0.052 53.002 53.050 0.008 0.000 1.154 260 N CB -0.156 38.346 38.487 0.024 0.000 1.444 260 N HN 0.586 nan 8.380 nan 0.000 0.529 261 E N -1.457 118.738 120.200 -0.008 0.000 2.390 261 E HA 0.421 4.788 4.350 0.029 0.000 0.277 261 E C 0.552 177.153 176.600 0.001 0.000 0.939 261 E CA -1.228 55.179 56.400 0.012 0.000 0.769 261 E CB 0.241 29.963 29.700 0.037 0.000 1.251 261 E HN 0.026 nan 8.360 nan 0.000 0.450 262 G N 1.409 110.222 108.800 0.022 0.000 2.475 262 G HA2 -0.290 3.687 3.960 0.029 0.000 0.220 262 G HA3 -0.290 3.687 3.960 0.029 0.000 0.220 262 G C 1.315 176.213 174.900 -0.003 0.000 1.125 262 G CA 1.003 46.110 45.100 0.012 0.000 0.755 262 G HN 0.637 nan 8.290 nan 0.000 0.565 263 A N 0.171 123.017 122.820 0.043 0.000 2.067 263 A HA 0.304 4.641 4.320 0.029 0.000 0.219 263 A C 1.745 179.259 177.584 -0.116 0.000 1.158 263 A CA 0.799 52.866 52.037 0.050 0.000 0.661 263 A CB -0.161 19.007 19.000 0.280 0.000 0.801 263 A HN 0.276 nan 8.150 nan 0.000 0.452 264 S N 0.080 115.686 115.700 -0.155 0.000 2.572 264 S HA 0.252 4.739 4.470 0.029 0.000 0.279 264 S C 1.596 176.010 174.600 -0.310 0.000 1.341 264 S CA 0.282 58.322 58.200 -0.267 0.000 1.043 264 S CB 1.220 64.290 63.200 -0.217 0.000 0.887 264 S HN 0.649 nan 8.310 nan 0.000 0.516 265 T N -0.526 113.762 114.554 -0.445 0.000 3.014 265 T HA 0.087 4.454 4.350 0.029 0.000 0.263 265 T C -0.059 174.353 174.700 -0.480 0.000 1.078 265 T CA 0.785 62.582 62.100 -0.506 0.000 1.135 265 T CB -0.280 68.137 68.868 -0.752 0.000 0.895 265 T HN 0.524 nan 8.240 nan 0.000 0.480 266 Y N -0.356 119.844 120.300 -0.168 0.000 2.524 266 Y HA 0.611 5.178 4.550 0.028 0.000 0.344 266 Y C -0.332 175.492 175.900 -0.126 0.000 1.012 266 Y CA -2.867 55.168 58.100 -0.108 0.000 1.068 266 Y CB 0.736 39.212 38.460 0.026 0.000 1.249 266 Y HN -0.053 nan 8.280 nan 0.000 0.468 267 Y N 1.897 122.314 120.300 0.195 0.000 2.379 267 Y HA 0.242 4.803 4.550 0.018 0.000 0.337 267 Y C -1.940 174.020 175.900 0.100 0.000 1.238 267 Y CA -2.189 55.973 58.100 0.103 0.000 1.405 267 Y CB -0.015 38.489 38.460 0.074 0.000 1.310 267 Y HN 0.334 nan 8.280 nan 0.000 0.569 268 P HA -0.139 nan 4.420 nan 0.000 0.261 268 P C -0.617 176.754 177.300 0.118 0.000 1.173 268 P CA 0.853 64.037 63.100 0.140 0.000 0.760 268 P CB 0.219 31.975 31.700 0.094 0.000 0.783 269 D N 0.705 121.161 120.400 0.094 0.000 2.697 269 D HA -0.136 4.521 4.640 0.029 0.000 0.238 269 D C -0.180 176.146 176.300 0.043 0.000 1.152 269 D CA 1.520 55.549 54.000 0.048 0.000 0.666 269 D CB -1.451 39.362 40.800 0.021 0.000 1.037 269 D HN 0.535 nan 8.370 nan 0.000 0.423 270 S N -1.724 114.009 115.700 0.056 0.000 2.615 270 S HA 0.515 5.002 4.470 0.029 0.000 0.268 270 S C -0.230 174.301 174.600 -0.115 0.000 1.146 270 S CA -0.990 57.220 58.200 0.016 0.000 0.818 270 S CB 2.320 65.577 63.200 0.095 0.000 1.111 270 S HN -0.105 nan 8.310 nan 0.000 0.465 271 K N 0.532 120.834 120.400 -0.163 0.000 2.514 271 K HA 0.363 4.700 4.320 0.029 0.000 0.207 271 K C -0.677 175.951 176.600 0.047 0.000 1.035 271 K CA -0.180 55.871 56.287 -0.393 0.000 1.113 271 K CB -0.476 31.863 32.500 -0.268 0.000 0.846 271 K HN 0.505 nan 8.250 nan 0.000 0.491 272 N N 1.391 120.198 118.700 0.179 0.000 2.408 272 N HA 0.168 4.925 4.740 0.029 0.000 0.257 272 N C -0.318 175.392 175.510 0.334 0.000 1.064 272 N CA -0.096 53.117 53.050 0.272 0.000 0.952 272 N CB 0.529 39.195 38.487 0.297 0.000 1.093 272 N HN 0.040 nan 8.380 nan 0.000 0.490 273 L N 1.683 123.046 121.223 0.233 0.000 2.540 273 L HA 0.046 4.404 4.340 0.029 0.000 0.276 273 L C 1.390 178.199 176.870 -0.101 0.000 1.212 273 L CA -0.004 54.882 54.840 0.076 0.000 0.893 273 L CB -0.111 41.959 42.059 0.018 0.000 1.138 273 L HN 0.578 nan 8.230 nan 0.000 0.491 274 T N -1.278 113.080 114.554 -0.328 0.000 2.770 274 T HA 0.139 4.506 4.350 0.029 0.000 0.281 274 T C 1.030 175.634 174.700 -0.160 0.000 0.981 274 T CA -0.849 60.954 62.100 -0.494 0.000 0.955 274 T CB 1.158 69.719 68.868 -0.512 0.000 1.060 274 T HN 0.501 nan 8.240 nan 0.000 0.531 275 E N 0.188 120.339 120.200 -0.082 0.000 2.077 275 E HA -0.128 4.239 4.350 0.029 0.000 0.193 275 E C 2.326 178.919 176.600 -0.012 0.000 0.989 275 E CA 1.407 57.805 56.400 -0.004 0.000 0.800 275 E CB -0.646 29.073 29.700 0.032 0.000 0.746 275 E HN 0.686 nan 8.360 nan 0.000 0.452 276 S N 0.004 115.678 115.700 -0.045 0.000 2.356 276 S HA -0.116 4.372 4.470 0.029 0.000 0.223 276 S C 2.098 176.673 174.600 -0.041 0.000 1.032 276 S CA 1.659 59.835 58.200 -0.040 0.000 1.005 276 S CB -0.482 62.669 63.200 -0.082 0.000 0.867 276 S HN 0.360 nan 8.310 nan 0.000 0.449 277 G N 1.356 110.107 108.800 -0.081 0.000 2.459 277 G HA2 -0.216 3.761 3.960 0.029 0.000 0.217 277 G HA3 -0.216 3.761 3.960 0.029 0.000 0.217 277 G C 1.530 176.425 174.900 -0.009 0.000 1.183 277 G CA 0.934 46.020 45.100 -0.022 0.000 0.776 277 G HN 0.565 nan 8.290 nan 0.000 0.552 278 K N 0.195 120.571 120.400 -0.040 0.000 2.063 278 K HA -0.136 4.201 4.320 0.029 0.000 0.208 278 K C 2.462 179.063 176.600 0.001 0.000 1.048 278 K CA 1.500 57.760 56.287 -0.045 0.000 0.928 278 K CB -0.117 32.374 32.500 -0.014 0.000 0.713 278 K HN 0.178 nan 8.250 nan 0.000 0.442 279 K N 1.242 121.671 120.400 0.048 0.000 1.985 279 K HA -0.113 4.225 4.320 0.029 0.000 0.210 279 K C 1.838 178.536 176.600 0.163 0.000 1.047 279 K CA 1.372 57.723 56.287 0.106 0.000 0.932 279 K CB -0.444 32.134 32.500 0.130 0.000 0.716 279 K HN -0.080 nan 8.250 nan 0.000 0.439 280 V N 1.298 121.317 119.914 0.174 0.000 2.490 280 V HA -0.215 3.922 4.120 0.029 0.000 0.250 280 V C 2.419 178.713 176.094 0.333 0.000 1.061 280 V CA 2.043 64.496 62.300 0.256 0.000 1.064 280 V CB -0.522 31.372 31.823 0.119 0.000 0.670 280 V HN 0.407 nan 8.190 nan 0.000 0.461 281 K N 0.033 120.565 120.400 0.221 0.000 2.026 281 K HA -0.188 4.149 4.320 0.029 0.000 0.208 281 K C 2.538 179.181 176.600 0.070 0.000 1.048 281 K CA 1.688 57.973 56.287 -0.004 0.000 0.929 281 K CB -0.354 31.788 32.500 -0.597 0.000 0.713 281 K HN 0.353 nan 8.250 nan 0.000 0.439 282 S N 0.520 116.256 115.700 0.059 0.000 2.370 282 S HA -0.127 4.360 4.470 0.029 0.000 0.226 282 S C 1.845 176.545 174.600 0.167 0.000 1.033 282 S CA 1.407 59.658 58.200 0.085 0.000 1.011 282 S CB -0.276 62.969 63.200 0.076 0.000 0.852 282 S HN 0.307 nan 8.310 nan 0.000 0.457 283 I N 1.002 121.714 120.570 0.235 0.000 2.142 283 I HA -0.196 3.992 4.170 0.029 0.000 0.240 283 I C 2.137 178.479 176.117 0.375 0.000 1.078 283 I CA 1.378 62.874 61.300 0.327 0.000 1.343 283 I CB -0.451 37.789 38.000 0.400 0.000 1.046 283 I HN 0.310 nan 8.210 nan 0.000 0.405 284 I N 0.893 121.662 120.570 0.333 0.000 2.286 284 I HA -0.319 3.869 4.170 0.029 0.000 0.248 284 I C 2.757 179.058 176.117 0.306 0.000 1.115 284 I CA 1.548 63.033 61.300 0.308 0.000 1.392 284 I CB -0.459 37.738 38.000 0.329 0.000 1.065 284 I HN 0.441 nan 8.210 nan 0.000 0.418 285 Q N 0.535 120.483 119.800 0.246 0.000 2.311 285 Q HA -0.087 4.270 4.340 0.029 0.000 0.203 285 Q C 1.692 177.799 176.000 0.179 0.000 0.954 285 Q CA 1.508 57.426 55.803 0.191 0.000 0.885 285 Q CB -0.278 28.527 28.738 0.111 0.000 0.963 285 Q HN 0.495 nan 8.270 nan 0.000 0.471 286 S N -1.104 114.711 115.700 0.192 0.000 2.597 286 S HA 0.074 4.561 4.470 0.029 0.000 0.224 286 S C 0.011 174.691 174.600 0.134 0.000 0.955 286 S CA -0.966 57.310 58.200 0.127 0.000 0.933 286 S CB -0.343 62.904 63.200 0.078 0.000 0.788 286 S HN 0.409 nan 8.310 nan 0.000 0.488 287 W N 3.294 124.620 121.300 0.044 0.000 2.264 287 W HA 0.149 4.825 4.660 0.026 0.000 0.331 287 W C -2.195 174.294 176.519 -0.050 0.000 1.364 287 W CA -1.563 55.795 57.345 0.021 0.000 1.253 287 W CB 0.706 30.219 29.460 0.089 0.000 1.215 287 W HN 0.208 nan 8.180 nan 0.000 0.561 288 P HA -0.186 nan 4.420 nan 0.000 0.218 288 P C -0.977 175.946 177.300 -0.629 0.000 1.146 288 P CA 1.865 64.562 63.100 -0.671 0.000 0.820 288 P CB 0.022 31.105 31.700 -1.029 0.000 0.778 289 Y N -2.179 118.173 120.300 0.087 0.000 2.512 289 Y HA 0.607 5.175 4.550 0.029 0.000 0.348 289 Y C 0.330 176.466 175.900 0.394 0.000 0.990 289 Y CA -1.130 57.065 58.100 0.157 0.000 1.033 289 Y CB 1.702 40.104 38.460 -0.096 0.000 1.259 289 Y HN -0.491 nan 8.280 nan 0.000 0.461 290 K N 0.939 121.691 120.400 0.586 0.000 2.371 290 K HA 0.828 5.165 4.320 0.029 0.000 0.251 290 K C -0.427 176.484 176.600 0.519 0.000 0.934 290 K CA -0.640 55.958 56.287 0.519 0.000 0.798 290 K CB 1.982 34.666 32.500 0.307 0.000 1.204 290 K HN 0.759 nan 8.250 nan 0.000 0.427 291 A N 0.000 123.002 122.820 0.303 0.000 2.254 291 A HA 0.000 4.337 4.320 0.029 0.000 0.244 291 A CA 0.000 52.038 52.037 0.003 0.000 0.836 291 A CB 0.000 18.866 19.000 -0.224 0.000 0.831 291 A HN 0.000 nan 8.150 nan 0.000 0.486