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 3lsv_1_C DATA FIRST_RESID 5 DATA SEQUENCE VSPPPPIADE PLTVNTGIYL IECYSLDDKA ETFKVNAFLS LSWKDRRLAF DATA SEQUENCE DPVRSGVRVK TYEPEAIWIP EIRFVNVENA RDADVVDISV SPDGTVQYLE DATA SEQUENCE RFSARVLSPL DFRRYPFDSQ TLHIYLIVRS VDTRNIVLAV DLEKVGKNDD DATA SEQUENCE VFLTGWDIES FTAVVKPANF ALEDRLESKL DYQLRISRQY FSYIPNIILP DATA SEQUENCE MLFILFISWT AFWSTSYEAN VTLVVSTLIA HIFFNILVET NLPKTPYMTY DATA SEQUENCE TGAIIFMIYL FYFVAVIEVT VQHYLKVESQ PARAASITRA SRIAFPVVFL DATA SEQUENCE LANIILAFLF F 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.187 176.094 0.155 0.000 1.182 5 V CA 0.000 62.381 62.300 0.135 0.000 1.235 5 V CB 0.000 31.919 31.823 0.160 0.000 1.184 6 S N 3.792 119.551 115.700 0.099 0.000 2.578 6 S HA 0.846 5.316 4.470 0.001 0.000 0.272 6 S C -3.311 170.987 174.600 -0.503 0.000 1.145 6 S CA -0.881 57.303 58.200 -0.026 0.000 0.835 6 S CB 1.864 65.042 63.200 -0.037 0.000 1.104 6 S HN 1.065 nan 8.310 nan 0.000 0.458 7 P HA 0.178 nan 4.420 nan 0.000 0.266 7 P C -2.636 174.187 177.300 -0.796 0.000 1.180 7 P CA -0.418 61.817 63.100 -1.441 0.000 0.765 7 P CB -1.046 30.136 31.700 -0.864 0.000 0.806 8 P HA 0.237 nan 4.420 nan 0.000 0.276 8 P C -2.428 174.721 177.300 -0.252 0.000 1.235 8 P CA -1.673 61.230 63.100 -0.329 0.000 0.772 8 P CB -0.460 31.134 31.700 -0.177 0.000 0.871 9 P HA 0.308 nan 4.420 nan 0.000 0.277 9 P C -2.527 174.722 177.300 -0.085 0.000 1.240 9 P CA -2.032 60.994 63.100 -0.123 0.000 0.798 9 P CB -0.965 30.678 31.700 -0.095 0.000 0.979 10 P HA 0.134 nan 4.420 nan 0.000 0.271 10 P C 1.064 178.343 177.300 -0.036 0.000 1.216 10 P CA -0.146 62.925 63.100 -0.048 0.000 0.771 10 P CB 0.283 31.956 31.700 -0.045 0.000 0.864 11 I N 0.971 121.525 120.570 -0.026 0.000 2.110 11 I HA -0.152 4.019 4.170 0.001 0.000 0.236 11 I C 1.598 177.703 176.117 -0.020 0.000 1.068 11 I CA 1.346 62.633 61.300 -0.021 0.000 1.333 11 I CB -1.288 36.703 38.000 -0.016 0.000 1.054 11 I HN 0.257 nan 8.210 nan 0.000 0.402 12 A N 0.632 123.441 122.820 -0.018 0.000 3.819 12 A HA 0.068 4.389 4.320 0.001 0.000 0.178 12 A C 0.783 178.355 177.584 -0.021 0.000 1.817 12 A CA 1.213 53.240 52.037 -0.017 0.000 1.119 12 A CB -0.610 18.382 19.000 -0.013 0.000 1.166 12 A HN 0.505 nan 8.150 nan 0.000 0.392 13 D N -0.929 119.459 120.400 -0.019 0.000 2.940 13 D HA 0.288 4.929 4.640 0.001 0.000 0.366 13 D C -0.955 175.332 176.300 -0.021 0.000 1.446 13 D CA -0.216 53.770 54.000 -0.023 0.000 0.780 13 D CB -0.170 40.618 40.800 -0.021 0.000 1.206 13 D HN 0.399 nan 8.370 nan 0.000 0.454 14 E N 0.298 120.487 120.200 -0.019 0.000 2.345 14 E HA 0.454 4.804 4.350 0.001 0.000 0.259 14 E C -2.159 174.429 176.600 -0.019 0.000 1.117 14 E CA -1.893 54.498 56.400 -0.015 0.000 0.913 14 E CB -0.265 29.431 29.700 -0.007 0.000 1.057 14 E HN 0.085 nan 8.360 nan 0.000 0.432 15 P HA 0.115 nan 4.420 nan 0.000 0.276 15 P C -0.871 176.426 177.300 -0.005 0.000 1.244 15 P CA -0.684 62.406 63.100 -0.017 0.000 0.801 15 P CB 0.598 32.292 31.700 -0.011 0.000 1.006 16 L N 1.418 122.637 121.223 -0.007 0.000 2.281 16 L HA 0.300 4.641 4.340 0.001 0.000 0.285 16 L C -0.058 176.844 176.870 0.053 0.000 1.074 16 L CA 0.487 55.341 54.840 0.023 0.000 0.817 16 L CB 0.212 42.271 42.059 -0.000 0.000 1.168 16 L HN 0.253 nan 8.230 nan 0.000 0.434 17 T N 5.109 119.714 114.554 0.085 0.000 2.743 17 T HA 0.432 4.782 4.350 0.001 0.000 0.293 17 T C -0.461 174.330 174.700 0.152 0.000 0.945 17 T CA -0.251 61.905 62.100 0.093 0.000 1.030 17 T CB 0.547 69.463 68.868 0.080 0.000 0.912 17 T HN 0.383 nan 8.240 nan 0.000 0.483 18 V N 6.495 126.482 119.914 0.121 0.000 2.347 18 V HA 0.327 4.447 4.120 0.001 0.000 0.280 18 V C 0.390 176.573 176.094 0.149 0.000 1.021 18 V CA -1.101 61.295 62.300 0.162 0.000 0.847 18 V CB 1.152 33.001 31.823 0.043 0.000 0.990 18 V HN 0.773 nan 8.190 nan 0.000 0.444 19 N N 3.366 122.180 118.700 0.191 0.000 2.472 19 N HA 0.422 5.162 4.740 0.001 0.000 0.277 19 N C 0.102 175.722 175.510 0.182 0.000 1.081 19 N CA -0.034 53.112 53.050 0.161 0.000 0.973 19 N CB 2.077 40.650 38.487 0.143 0.000 1.105 19 N HN 0.835 nan 8.380 nan 0.000 0.470 20 T N -1.496 113.168 114.554 0.184 0.000 2.930 20 T HA 0.840 5.190 4.350 0.001 0.000 0.290 20 T C 0.054 174.924 174.700 0.284 0.000 1.052 20 T CA -0.966 61.266 62.100 0.220 0.000 1.017 20 T CB 2.206 71.209 68.868 0.224 0.000 1.137 20 T HN 0.435 nan 8.240 nan 0.000 0.511 21 G N 0.470 109.447 108.800 0.295 0.000 2.755 21 G HA2 0.607 4.568 3.960 0.001 0.000 0.297 21 G HA3 0.607 4.568 3.960 0.001 0.000 0.297 21 G C -1.710 173.371 174.900 0.302 0.000 1.441 21 G CA -0.871 44.438 45.100 0.349 0.000 0.964 21 G HN 0.907 nan 8.290 nan 0.000 0.540 22 I N 1.077 121.843 120.570 0.328 0.000 2.465 22 I HA 0.370 4.541 4.170 0.001 0.000 0.291 22 I C -1.489 174.967 176.117 0.565 0.000 1.014 22 I CA -0.945 60.579 61.300 0.372 0.000 1.093 22 I CB 2.471 40.570 38.000 0.165 0.000 1.267 22 I HN 0.551 nan 8.210 nan 0.000 0.431 23 Y N 7.181 127.696 120.300 0.360 0.000 2.363 23 Y HA 0.507 5.057 4.550 0.000 0.000 0.325 23 Y C -0.831 175.121 175.900 0.086 0.000 0.984 23 Y CA -0.711 57.560 58.100 0.286 0.000 1.248 23 Y CB 0.991 39.655 38.460 0.339 0.000 1.116 23 Y HN 0.366 nan 8.280 nan 0.000 0.470 24 L N 7.528 128.506 121.223 -0.408 0.000 2.462 24 L HA 0.143 4.483 4.340 0.001 0.000 0.272 24 L C 0.764 177.380 176.870 -0.424 0.000 1.166 24 L CA 0.476 55.050 54.840 -0.444 0.000 0.880 24 L CB 0.671 42.388 42.059 -0.570 0.000 1.142 24 L HN 0.786 nan 8.230 nan 0.000 0.473 25 I N 0.403 120.798 120.570 -0.291 0.000 3.039 25 I HA 0.120 4.290 4.170 0.001 0.000 0.270 25 I C 0.529 176.552 176.117 -0.156 0.000 1.150 25 I CA 0.569 61.745 61.300 -0.206 0.000 1.448 25 I CB 0.338 38.187 38.000 -0.251 0.000 1.197 25 I HN 0.587 nan 8.210 nan 0.000 0.450 26 E N 0.009 120.117 120.200 -0.154 0.000 2.340 26 E HA 0.417 4.767 4.350 0.001 0.000 0.273 26 E C -1.709 174.881 176.600 -0.016 0.000 0.891 26 E CA -0.428 55.931 56.400 -0.069 0.000 0.757 26 E CB 2.868 32.536 29.700 -0.052 0.000 1.231 26 E HN -0.050 nan 8.360 nan 0.000 0.439 27 C N 2.869 122.163 119.300 -0.012 0.000 2.397 27 C HA 0.726 5.187 4.460 0.001 0.000 0.325 27 C C -1.127 173.895 174.990 0.054 0.000 1.201 27 C CA -0.663 58.342 59.018 -0.021 0.000 1.377 27 C CB -0.480 27.153 27.740 -0.179 0.000 2.038 27 C HN 0.697 nan 8.230 nan 0.000 0.457 28 Y N -0.578 119.621 120.300 -0.168 0.000 2.728 28 Y HA 0.706 5.256 4.550 0.000 0.000 0.330 28 Y C 0.352 176.219 175.900 -0.055 0.000 1.234 28 Y CA -1.650 56.349 58.100 -0.167 0.000 1.070 28 Y CB -0.121 38.243 38.460 -0.159 0.000 1.300 28 Y HN 0.528 nan 8.280 nan 0.000 0.467 29 S N 0.259 116.003 115.700 0.073 0.000 3.550 29 S HA -0.230 4.240 4.470 0.001 0.000 0.372 29 S C -0.435 174.176 174.600 0.019 0.000 0.966 29 S CA 0.683 58.904 58.200 0.035 0.000 1.229 29 S CB -1.528 61.664 63.200 -0.012 0.000 0.917 29 S HN 0.744 nan 8.310 nan 0.000 0.496 30 L N 2.124 123.373 121.223 0.044 0.000 2.407 30 L HA 0.210 4.550 4.340 0.001 0.000 0.282 30 L C 0.228 177.190 176.870 0.153 0.000 1.110 30 L CA -0.084 54.776 54.840 0.032 0.000 0.863 30 L CB 0.411 42.352 42.059 -0.197 0.000 1.207 30 L HN 0.210 nan 8.230 nan 0.000 0.454 31 D N 4.206 124.687 120.400 0.136 0.000 2.428 31 D HA 0.039 4.680 4.640 0.001 0.000 0.221 31 D C 0.621 177.048 176.300 0.211 0.000 1.123 31 D CA -0.273 53.821 54.000 0.157 0.000 0.869 31 D CB 1.020 41.877 40.800 0.095 0.000 1.032 31 D HN 0.560 nan 8.370 nan 0.000 0.506 32 D N 3.209 123.787 120.400 0.297 0.000 2.104 32 D HA -0.181 4.459 4.640 0.001 0.000 0.194 32 D C 1.519 177.973 176.300 0.258 0.000 0.994 32 D CA 1.098 55.347 54.000 0.416 0.000 0.830 32 D CB 0.417 41.501 40.800 0.473 0.000 0.959 32 D HN 0.475 nan 8.370 nan 0.000 0.452 33 K N 0.537 121.000 120.400 0.104 0.000 1.991 33 K HA -0.119 4.202 4.320 0.001 0.000 0.212 33 K C 2.076 178.709 176.600 0.055 0.000 1.049 33 K CA 1.455 57.752 56.287 0.016 0.000 0.932 33 K CB -0.129 32.372 32.500 0.003 0.000 0.717 33 K HN 0.014 nan 8.250 nan 0.000 0.441 34 A N 0.530 123.394 122.820 0.074 0.000 2.119 34 A HA -0.089 4.231 4.320 0.001 0.000 0.217 34 A C 0.177 177.818 177.584 0.095 0.000 1.153 34 A CA 0.894 52.970 52.037 0.065 0.000 0.692 34 A CB -0.219 18.808 19.000 0.045 0.000 0.799 34 A HN 0.505 nan 8.150 nan 0.000 0.458 35 E N -0.345 119.945 120.200 0.150 0.000 2.320 35 E HA -0.157 4.193 4.350 0.001 0.000 0.234 35 E C 0.068 176.745 176.600 0.130 0.000 1.183 35 E CA 0.619 57.126 56.400 0.178 0.000 0.713 35 E CB -1.806 28.010 29.700 0.195 0.000 1.226 35 E HN 0.840 nan 8.360 nan 0.000 0.382 36 T N -2.141 112.476 114.554 0.105 0.000 2.887 36 T HA 0.822 5.172 4.350 0.001 0.000 0.292 36 T C -0.482 174.280 174.700 0.103 0.000 1.087 36 T CA -0.734 61.395 62.100 0.049 0.000 1.009 36 T CB 1.839 70.682 68.868 -0.041 0.000 1.203 36 T HN 0.359 nan 8.240 nan 0.000 0.518 37 F N -1.578 118.280 119.950 -0.152 0.000 2.645 37 F HA 0.815 5.343 4.527 0.001 0.000 0.310 37 F C -1.324 174.284 175.800 -0.320 0.000 1.102 37 F CA -1.316 56.542 58.000 -0.237 0.000 0.952 37 F CB 1.560 40.398 39.000 -0.269 0.000 1.326 37 F HN 0.626 nan 8.300 nan 0.000 0.456 38 K N 1.896 122.028 120.400 -0.448 0.000 2.164 38 K HA 0.760 5.080 4.320 0.001 0.000 0.258 38 K C -1.595 174.623 176.600 -0.637 0.000 0.951 38 K CA -1.197 54.636 56.287 -0.756 0.000 0.844 38 K CB 2.691 34.465 32.500 -1.210 0.000 1.099 38 K HN 0.628 nan 8.250 nan 0.000 0.435 39 V N 2.114 121.744 119.914 -0.473 0.000 2.876 39 V HA 0.430 4.551 4.120 0.001 0.000 0.312 39 V C -1.519 174.410 176.094 -0.274 0.000 1.085 39 V CA -0.711 61.429 62.300 -0.266 0.000 0.945 39 V CB 2.167 33.882 31.823 -0.181 0.000 1.017 39 V HN 0.807 nan 8.190 nan 0.000 0.428 40 N N 3.444 121.990 118.700 -0.256 0.000 2.480 40 N HA 0.822 5.562 4.740 0.001 0.000 0.289 40 N C -1.028 174.185 175.510 -0.495 0.000 1.073 40 N CA 0.297 53.129 53.050 -0.364 0.000 0.885 40 N CB 2.055 40.461 38.487 -0.136 0.000 1.421 40 N HN 1.070 nan 8.380 nan 0.000 0.503 41 A N 2.090 124.436 122.820 -0.790 0.000 2.599 41 A HA 0.675 4.995 4.320 0.001 0.000 0.290 41 A C -1.733 175.669 177.584 -0.304 0.000 1.101 41 A CA -0.534 51.177 52.037 -0.544 0.000 0.674 41 A CB 0.723 19.474 19.000 -0.414 0.000 1.277 41 A HN 0.369 nan 8.150 nan 0.000 0.419 42 F N 0.123 120.148 119.950 0.124 0.000 2.384 42 F HA 0.596 5.123 4.527 0.000 0.000 0.338 42 F C 0.088 176.129 175.800 0.401 0.000 1.103 42 F CA -0.716 57.428 58.000 0.240 0.000 1.157 42 F CB 1.675 40.804 39.000 0.215 0.000 1.167 42 F HN 0.402 nan 8.300 nan 0.000 0.529 43 L N 3.810 125.431 121.223 0.663 0.000 2.325 43 L HA 0.593 4.933 4.340 0.001 0.000 0.281 43 L C -0.395 176.708 176.870 0.388 0.000 1.004 43 L CA -0.274 54.870 54.840 0.507 0.000 0.823 43 L CB 1.279 43.587 42.059 0.416 0.000 1.236 43 L HN 0.536 nan 8.230 nan 0.000 0.415 44 S N 5.957 121.847 115.700 0.317 0.000 2.482 44 S HA 0.856 5.326 4.470 0.001 0.000 0.303 44 S C -0.885 173.896 174.600 0.302 0.000 1.091 44 S CA -0.754 57.616 58.200 0.283 0.000 1.057 44 S CB 1.154 64.464 63.200 0.183 0.000 1.031 44 S HN 0.631 nan 8.310 nan 0.000 0.485 45 L N 2.242 123.707 121.223 0.402 0.000 2.386 45 L HA 0.748 5.088 4.340 0.001 0.000 0.271 45 L C -0.264 176.867 176.870 0.435 0.000 0.993 45 L CA -0.619 54.454 54.840 0.389 0.000 0.819 45 L CB 2.289 44.533 42.059 0.308 0.000 1.294 45 L HN 0.776 nan 8.230 nan 0.000 0.414 46 S N 1.784 117.733 115.700 0.414 0.000 2.548 46 S HA 0.816 5.286 4.470 0.001 0.000 0.276 46 S C -1.924 172.922 174.600 0.410 0.000 1.129 46 S CA -0.469 57.880 58.200 0.248 0.000 0.931 46 S CB 1.268 64.529 63.200 0.102 0.000 1.068 46 S HN 0.582 nan 8.310 nan 0.000 0.480 47 W N 2.619 123.966 121.300 0.078 0.000 3.059 47 W HA 0.682 5.342 4.660 0.001 0.000 0.329 47 W C -1.736 174.827 176.519 0.073 0.000 1.246 47 W CA -0.983 56.410 57.345 0.080 0.000 1.190 47 W CB 0.409 29.941 29.460 0.120 0.000 1.423 47 W HN 0.608 nan 8.180 nan 0.000 0.571 48 K N 1.951 122.451 120.400 0.165 0.000 2.227 48 K HA 0.332 4.652 4.320 0.001 0.000 0.280 48 K C -1.217 175.474 176.600 0.151 0.000 1.041 48 K CA -0.130 56.187 56.287 0.051 0.000 0.905 48 K CB 0.946 33.477 32.500 0.051 0.000 1.068 48 K HN 0.441 nan 8.250 nan 0.000 0.470 49 D N 3.859 124.296 120.400 0.062 0.000 2.420 49 D HA 0.233 4.873 4.640 0.001 0.000 0.255 49 D C 0.352 176.674 176.300 0.037 0.000 1.185 49 D CA -0.346 53.720 54.000 0.111 0.000 0.904 49 D CB 0.726 41.659 40.800 0.222 0.000 1.102 49 D HN 0.595 nan 8.370 nan 0.000 0.534 50 R N 1.745 122.256 120.500 0.019 0.000 2.127 50 R HA -0.026 4.314 4.340 0.001 0.000 0.238 50 R C 1.702 178.013 176.300 0.019 0.000 1.134 50 R CA 1.001 57.105 56.100 0.006 0.000 0.975 50 R CB 0.206 30.503 30.300 -0.005 0.000 0.865 50 R HN 0.362 nan 8.270 nan 0.000 0.447 51 R N 0.089 120.600 120.500 0.019 0.000 2.316 51 R HA -0.126 4.214 4.340 0.001 0.000 0.232 51 R C 1.459 177.794 176.300 0.059 0.000 1.137 51 R CA 0.855 56.972 56.100 0.029 0.000 1.012 51 R CB -0.079 30.230 30.300 0.015 0.000 0.859 51 R HN 0.275 nan 8.270 nan 0.000 0.474 52 L N -0.484 120.779 121.223 0.068 0.000 2.693 52 L HA 0.258 4.598 4.340 0.001 0.000 0.235 52 L C 0.967 177.969 176.870 0.220 0.000 1.127 52 L CA -0.534 54.378 54.840 0.120 0.000 0.914 52 L CB 0.119 42.210 42.059 0.054 0.000 1.193 52 L HN 0.068 nan 8.230 nan 0.000 0.502 53 A N 1.104 124.000 122.820 0.127 0.000 2.407 53 A HA 0.390 4.711 4.320 0.001 0.000 0.257 53 A C -0.229 177.489 177.584 0.224 0.000 1.131 53 A CA 0.390 52.460 52.037 0.055 0.000 0.803 53 A CB 0.067 19.035 19.000 -0.053 0.000 1.083 53 A HN 0.295 nan 8.150 nan 0.000 0.512 54 F N -3.111 116.853 119.950 0.023 0.000 2.900 54 F HA 0.468 4.996 4.527 0.000 0.000 0.321 54 F C -0.996 174.811 175.800 0.012 0.000 1.160 54 F CA -1.276 56.737 58.000 0.021 0.000 0.890 54 F CB 0.765 39.782 39.000 0.028 0.000 1.334 54 F HN 0.440 nan 8.300 nan 0.000 0.459 55 D N 2.887 123.431 120.400 0.240 0.000 2.317 55 D HA 0.290 4.930 4.640 0.001 0.000 0.252 55 D C -1.710 174.695 176.300 0.176 0.000 1.174 55 D CA -2.034 52.037 54.000 0.119 0.000 0.866 55 D CB 1.842 42.705 40.800 0.105 0.000 1.127 55 D HN 0.271 nan 8.370 nan 0.000 0.467 56 P HA -0.163 nan 4.420 nan 0.000 0.214 56 P C 1.657 179.009 177.300 0.086 0.000 1.162 56 P CA 0.943 64.085 63.100 0.070 0.000 0.879 56 P CB 0.039 31.731 31.700 -0.012 0.000 0.786 57 V N 1.033 120.978 119.914 0.051 0.000 2.270 57 V HA -0.222 3.898 4.120 0.001 0.000 0.245 57 V C 2.795 178.918 176.094 0.048 0.000 1.043 57 V CA 2.736 65.061 62.300 0.041 0.000 1.014 57 V CB -1.417 30.421 31.823 0.024 0.000 0.645 57 V HN -0.003 nan 8.190 nan 0.000 0.447 58 R N 1.896 122.429 120.500 0.055 0.000 2.105 58 R HA -0.066 4.275 4.340 0.001 0.000 0.239 58 R C 2.008 178.340 176.300 0.053 0.000 1.135 58 R CA 2.516 58.646 56.100 0.051 0.000 0.967 58 R CB -1.638 28.694 30.300 0.055 0.000 0.861 58 R HN 0.596 nan 8.270 nan 0.000 0.442 59 S N -0.647 115.104 115.700 0.086 0.000 2.425 59 S HA 0.200 4.671 4.470 0.001 0.000 0.225 59 S C 1.604 176.220 174.600 0.027 0.000 1.024 59 S CA 0.699 58.934 58.200 0.058 0.000 0.951 59 S CB -0.199 63.070 63.200 0.114 0.000 0.796 59 S HN 0.755 nan 8.310 nan 0.000 0.498 60 G N 1.155 109.984 108.800 0.049 0.000 2.189 60 G HA2 -0.278 3.683 3.960 0.001 0.000 0.267 60 G HA3 -0.278 3.683 3.960 0.001 0.000 0.267 60 G C 0.208 175.122 174.900 0.023 0.000 0.975 60 G CA 0.447 45.564 45.100 0.028 0.000 0.644 60 G HN 1.069 nan 8.290 nan 0.000 0.537 61 V N -2.873 117.059 119.914 0.029 0.000 2.448 61 V HA 0.771 4.891 4.120 0.001 0.000 0.295 61 V C 1.211 177.369 176.094 0.107 0.000 1.025 61 V CA -0.771 61.540 62.300 0.017 0.000 0.859 61 V CB 1.492 33.277 31.823 -0.064 0.000 0.988 61 V HN 0.093 nan 8.190 nan 0.000 0.431 62 R N 2.790 123.345 120.500 0.091 0.000 2.189 62 R HA 0.237 4.577 4.340 0.001 0.000 0.223 62 R C 0.280 176.695 176.300 0.191 0.000 1.092 62 R CA 0.999 57.173 56.100 0.123 0.000 0.989 62 R CB -0.125 30.212 30.300 0.061 0.000 0.876 62 R HN 0.750 nan 8.270 nan 0.000 0.457 63 V N -0.925 119.086 119.914 0.162 0.000 3.203 63 V HA 0.395 4.515 4.120 0.001 0.000 0.305 63 V C -1.484 174.633 176.094 0.039 0.000 1.361 63 V CA -1.376 61.032 62.300 0.182 0.000 1.066 63 V CB 2.808 34.683 31.823 0.087 0.000 1.085 63 V HN 0.148 nan 8.190 nan 0.000 0.456 64 K N -0.785 119.626 120.400 0.019 0.000 2.546 64 K HA 0.778 5.098 4.320 0.001 0.000 0.264 64 K C -1.444 175.102 176.600 -0.091 0.000 0.937 64 K CA -0.693 55.510 56.287 -0.141 0.000 0.833 64 K CB 2.151 34.441 32.500 -0.350 0.000 1.378 64 K HN 0.536 nan 8.250 nan 0.000 0.432 65 T N 1.316 115.742 114.554 -0.214 0.000 2.895 65 T HA 0.529 4.879 4.350 0.001 0.000 0.283 65 T C -1.201 173.321 174.700 -0.296 0.000 1.014 65 T CA -0.441 61.577 62.100 -0.136 0.000 1.037 65 T CB 0.373 69.181 68.868 -0.100 0.000 1.006 65 T HN 0.429 nan 8.240 nan 0.000 0.468 66 Y N -0.096 120.211 120.300 0.012 0.000 2.609 66 Y HA 0.421 4.971 4.550 0.000 0.000 0.342 66 Y C 0.171 176.096 175.900 0.042 0.000 1.058 66 Y CA -1.225 56.894 58.100 0.032 0.000 1.055 66 Y CB 1.564 40.061 38.460 0.061 0.000 1.292 66 Y HN 0.419 nan 8.280 nan 0.000 0.476 67 E N 2.503 122.845 120.200 0.236 0.000 2.216 67 E HA 0.228 4.579 4.350 0.001 0.000 0.279 67 E C -1.933 174.773 176.600 0.175 0.000 0.997 67 E CA -1.909 54.584 56.400 0.155 0.000 0.817 67 E CB 1.418 31.183 29.700 0.109 0.000 1.096 67 E HN 0.351 nan 8.360 nan 0.000 0.393 68 P HA -0.283 nan 4.420 nan 0.000 0.222 68 P C 1.024 178.395 177.300 0.118 0.000 1.159 68 P CA 1.746 64.941 63.100 0.158 0.000 0.920 68 P CB 0.233 32.017 31.700 0.140 0.000 0.793 69 E N -0.524 119.734 120.200 0.097 0.000 2.338 69 E HA -0.092 4.258 4.350 0.001 0.000 0.197 69 E C 1.836 178.491 176.600 0.091 0.000 1.007 69 E CA 1.407 57.853 56.400 0.077 0.000 0.849 69 E CB -1.170 28.567 29.700 0.063 0.000 0.774 69 E HN 0.248 nan 8.360 nan 0.000 0.506 70 A N 1.854 124.748 122.820 0.124 0.000 2.014 70 A HA 0.172 4.492 4.320 0.001 0.000 0.218 70 A C 1.640 179.278 177.584 0.090 0.000 1.163 70 A CA 0.849 52.972 52.037 0.144 0.000 0.652 70 A CB -0.461 18.692 19.000 0.256 0.000 0.808 70 A HN 0.432 nan 8.150 nan 0.000 0.449 71 I N -7.384 113.224 120.570 0.063 0.000 3.002 71 I HA 0.655 4.825 4.170 0.001 0.000 0.310 71 I C -0.511 175.706 176.117 0.167 0.000 1.087 71 I CA -1.473 59.857 61.300 0.050 0.000 1.017 71 I CB 1.293 39.227 38.000 -0.110 0.000 1.226 71 I HN 0.184 nan 8.210 nan 0.000 0.443 72 W N 4.727 126.048 121.300 0.034 0.000 2.253 72 W HA 0.627 5.287 4.660 0.000 0.000 0.322 72 W C -1.268 175.274 176.519 0.037 0.000 1.342 72 W CA -0.022 57.331 57.345 0.014 0.000 1.218 72 W CB 0.587 30.044 29.460 -0.006 0.000 1.205 72 W HN 0.346 nan 8.180 nan 0.000 0.551 73 I N 9.246 129.355 120.570 -0.768 0.000 2.498 73 I HA 0.282 4.453 4.170 0.001 0.000 0.290 73 I C -1.746 173.334 176.117 -1.729 0.000 1.032 73 I CA -2.418 58.287 61.300 -0.990 0.000 1.073 73 I CB 2.082 39.796 38.000 -0.476 0.000 1.251 73 I HN 0.255 nan 8.210 nan 0.000 0.426 74 P HA 0.134 nan 4.420 nan 0.000 0.275 74 P C -0.890 175.892 177.300 -0.863 0.000 1.227 74 P CA -0.298 61.911 63.100 -1.486 0.000 0.781 74 P CB 0.593 31.636 31.700 -1.096 0.000 0.906 75 E N 2.311 122.154 120.200 -0.594 0.000 1.865 75 E HA 0.162 4.512 4.350 0.001 0.000 0.269 75 E C -0.061 176.339 176.600 -0.333 0.000 1.177 75 E CA -0.303 55.858 56.400 -0.398 0.000 0.932 75 E CB -0.098 29.439 29.700 -0.272 0.000 1.066 75 E HN 0.282 nan 8.360 nan 0.000 0.405 76 I N 3.193 123.543 120.570 -0.367 0.000 2.428 76 I HA 0.291 4.462 4.170 0.001 0.000 0.289 76 I C 0.593 176.502 176.117 -0.347 0.000 1.019 76 I CA -0.179 60.916 61.300 -0.341 0.000 1.351 76 I CB 0.883 38.659 38.000 -0.372 0.000 1.412 76 I HN 0.376 nan 8.210 nan 0.000 0.513 77 R N 4.244 124.548 120.500 -0.328 0.000 2.837 77 R HA 0.586 4.926 4.340 0.001 0.000 0.271 77 R C -1.363 174.728 176.300 -0.349 0.000 0.993 77 R CA -0.763 55.165 56.100 -0.287 0.000 0.931 77 R CB 1.948 32.174 30.300 -0.124 0.000 1.206 77 R HN 0.182 nan 8.270 nan 0.000 0.474 78 F N 0.226 120.133 119.950 -0.072 0.000 2.385 78 F HA 0.192 4.720 4.527 0.000 0.000 0.336 78 F C 1.414 177.231 175.800 0.029 0.000 1.100 78 F CA -0.507 57.478 58.000 -0.024 0.000 1.116 78 F CB 1.245 40.204 39.000 -0.069 0.000 1.166 78 F HN 0.206 nan 8.300 nan 0.000 0.511 79 V N 1.580 121.660 119.914 0.277 0.000 2.256 79 V HA -0.219 3.901 4.120 0.001 0.000 0.240 79 V C 1.460 177.664 176.094 0.184 0.000 1.036 79 V CA 1.456 63.873 62.300 0.195 0.000 1.008 79 V CB -0.396 31.530 31.823 0.172 0.000 0.648 79 V HN 0.811 nan 8.190 nan 0.000 0.453 80 N N 2.050 120.898 118.700 0.247 0.000 3.111 80 N HA 0.086 4.826 4.740 0.001 0.000 0.302 80 N C -0.357 175.191 175.510 0.063 0.000 1.317 80 N CA 0.158 53.309 53.050 0.168 0.000 1.151 80 N CB 0.031 38.666 38.487 0.247 0.000 1.456 80 N HN 0.461 nan 8.380 nan 0.000 0.547 81 V N -3.465 116.475 119.914 0.044 0.000 2.994 81 V HA 0.418 4.538 4.120 0.001 0.000 0.318 81 V C 1.026 177.107 176.094 -0.021 0.000 1.085 81 V CA -0.887 61.391 62.300 -0.038 0.000 0.998 81 V CB 1.953 33.747 31.823 -0.048 0.000 1.063 81 V HN 0.036 nan 8.190 nan 0.000 0.447 82 E N 1.428 121.598 120.200 -0.050 0.000 2.021 82 E HA 0.040 4.390 4.350 0.001 0.000 0.189 82 E C -0.162 176.429 176.600 -0.014 0.000 0.980 82 E CA 1.224 57.605 56.400 -0.031 0.000 0.803 82 E CB 0.101 29.772 29.700 -0.048 0.000 0.766 82 E HN 0.845 nan 8.360 nan 0.000 0.449 83 N N -0.687 118.002 118.700 -0.018 0.000 2.312 83 N HA 0.385 5.126 4.740 0.001 0.000 0.296 83 N C -1.226 174.292 175.510 0.013 0.000 1.193 83 N CA -0.421 52.629 53.050 0.000 0.000 0.773 83 N CB 1.577 40.063 38.487 -0.001 0.000 1.435 83 N HN 0.091 nan 8.380 nan 0.000 0.484 84 A N 0.926 123.762 122.820 0.027 0.000 2.584 84 A HA 0.049 4.370 4.320 0.001 0.000 0.239 84 A C 0.519 178.137 177.584 0.057 0.000 1.043 84 A CA 0.121 52.186 52.037 0.048 0.000 0.756 84 A CB -0.357 18.665 19.000 0.036 0.000 0.963 84 A HN 0.768 nan 8.150 nan 0.000 0.511 85 R N 2.155 122.710 120.500 0.092 0.000 2.817 85 R HA 0.138 4.478 4.340 0.001 0.000 0.264 85 R C -1.026 175.353 176.300 0.133 0.000 1.009 85 R CA -0.129 56.041 56.100 0.117 0.000 1.133 85 R CB 0.327 30.728 30.300 0.168 0.000 1.013 85 R HN 0.520 nan 8.270 nan 0.000 0.453 86 D N 0.750 121.242 120.400 0.154 0.000 2.313 86 D HA 0.385 5.025 4.640 0.001 0.000 0.239 86 D C -1.020 175.396 176.300 0.193 0.000 1.142 86 D CA 0.133 54.213 54.000 0.134 0.000 0.847 86 D CB 1.484 42.342 40.800 0.097 0.000 1.082 86 D HN 0.659 nan 8.370 nan 0.000 0.480 87 A N 3.217 126.140 122.820 0.171 0.000 2.371 87 A HA 0.530 4.851 4.320 0.001 0.000 0.311 87 A C -0.936 176.740 177.584 0.153 0.000 1.068 87 A CA -0.815 51.347 52.037 0.208 0.000 0.744 87 A CB 1.298 20.435 19.000 0.229 0.000 1.239 87 A HN 0.311 nan 8.150 nan 0.000 0.435 88 D N 1.441 121.932 120.400 0.152 0.000 2.408 88 D HA 0.413 5.054 4.640 0.001 0.000 0.243 88 D C -0.399 175.959 176.300 0.096 0.000 1.075 88 D CA -0.059 54.006 54.000 0.108 0.000 0.832 88 D CB 1.954 42.809 40.800 0.091 0.000 1.162 88 D HN 0.198 nan 8.370 nan 0.000 0.515 89 V N 3.269 123.220 119.914 0.060 0.000 2.521 89 V HA -0.002 4.118 4.120 0.001 0.000 0.286 89 V C 1.434 177.502 176.094 -0.043 0.000 1.034 89 V CA 0.057 62.335 62.300 -0.036 0.000 1.045 89 V CB 1.433 33.248 31.823 -0.013 0.000 0.974 89 V HN 0.429 nan 8.190 nan 0.000 0.480 90 V N 3.708 123.567 119.914 -0.091 0.000 2.599 90 V HA 0.121 4.241 4.120 0.001 0.000 0.245 90 V C 0.472 176.514 176.094 -0.086 0.000 1.046 90 V CA 1.471 63.741 62.300 -0.049 0.000 1.065 90 V CB 0.009 31.816 31.823 -0.028 0.000 0.703 90 V HN 1.103 nan 8.190 nan 0.000 0.464 91 D N -1.878 118.430 120.400 -0.153 0.000 2.734 91 D HA 0.317 4.958 4.640 0.001 0.000 0.224 91 D C -1.511 174.716 176.300 -0.120 0.000 1.222 91 D CA -0.408 53.526 54.000 -0.110 0.000 0.761 91 D CB 1.062 41.800 40.800 -0.103 0.000 1.569 91 D HN 0.045 nan 8.370 nan 0.000 0.477 92 I N 2.341 122.899 120.570 -0.020 0.000 2.468 92 I HA 0.395 4.566 4.170 0.001 0.000 0.285 92 I C -0.647 175.517 176.117 0.079 0.000 1.039 92 I CA -0.650 60.683 61.300 0.056 0.000 1.074 92 I CB 1.934 40.033 38.000 0.165 0.000 1.228 92 I HN 0.234 nan 8.210 nan 0.000 0.436 93 S N 4.932 120.658 115.700 0.044 0.000 2.473 93 S HA 0.651 5.121 4.470 0.001 0.000 0.307 93 S C -0.409 174.229 174.600 0.064 0.000 1.094 93 S CA -0.564 57.668 58.200 0.053 0.000 1.070 93 S CB 2.185 65.392 63.200 0.012 0.000 1.019 93 S HN 0.281 nan 8.310 nan 0.000 0.480 94 V N 3.409 123.416 119.914 0.154 0.000 2.448 94 V HA 0.596 4.716 4.120 0.001 0.000 0.295 94 V C 0.285 176.535 176.094 0.259 0.000 1.025 94 V CA -0.763 61.645 62.300 0.179 0.000 0.859 94 V CB 1.615 33.632 31.823 0.324 0.000 0.988 94 V HN 0.953 nan 8.190 nan 0.000 0.431 95 S N 4.667 120.454 115.700 0.144 0.000 2.730 95 S HA 0.570 5.040 4.470 0.001 0.000 0.284 95 S C -1.923 172.564 174.600 -0.188 0.000 1.153 95 S CA -1.516 56.750 58.200 0.109 0.000 0.995 95 S CB 1.767 64.969 63.200 0.004 0.000 1.058 95 S HN 0.446 nan 8.310 nan 0.000 0.552 96 P HA -0.170 nan 4.420 nan 0.000 0.215 96 P C 0.964 177.818 177.300 -0.744 0.000 1.157 96 P CA 1.637 63.911 63.100 -1.377 0.000 0.874 96 P CB -0.254 31.028 31.700 -0.697 0.000 0.790 97 D N -1.219 118.960 120.400 -0.368 0.000 2.371 97 D HA -0.014 4.626 4.640 0.001 0.000 0.234 97 D C 1.118 177.326 176.300 -0.153 0.000 1.049 97 D CA 0.883 54.754 54.000 -0.216 0.000 0.907 97 D CB -0.980 39.738 40.800 -0.137 0.000 0.891 97 D HN 0.283 nan 8.370 nan 0.000 0.531 98 G N 0.100 108.807 108.800 -0.155 0.000 2.160 98 G HA2 -0.240 3.720 3.960 0.001 0.000 0.244 98 G HA3 -0.240 3.720 3.960 0.001 0.000 0.244 98 G C 0.141 174.989 174.900 -0.086 0.000 1.022 98 G CA 0.257 45.323 45.100 -0.056 0.000 0.741 98 G HN 0.424 nan 8.290 nan 0.000 0.508 99 T N 0.622 115.112 114.554 -0.107 0.000 2.780 99 T HA 0.501 4.851 4.350 0.001 0.000 0.294 99 T C 0.628 175.194 174.700 -0.224 0.000 0.949 99 T CA -0.193 61.813 62.100 -0.157 0.000 1.074 99 T CB 1.895 70.699 68.868 -0.106 0.000 0.910 99 T HN 0.403 nan 8.240 nan 0.000 0.501 100 V N 4.991 124.619 119.914 -0.476 0.000 2.481 100 V HA 0.368 4.489 4.120 0.001 0.000 0.286 100 V C 0.125 175.918 176.094 -0.502 0.000 1.042 100 V CA -0.704 61.241 62.300 -0.592 0.000 0.928 100 V CB 1.557 32.692 31.823 -1.147 0.000 0.986 100 V HN 0.778 nan 8.190 nan 0.000 0.462 101 Q N 3.345 123.000 119.800 -0.242 0.000 2.363 101 Q HA 0.392 4.733 4.340 0.001 0.000 0.265 101 Q C -1.627 174.382 176.000 0.014 0.000 1.032 101 Q CA -0.504 55.245 55.803 -0.090 0.000 0.746 101 Q CB 2.496 31.204 28.738 -0.050 0.000 1.237 101 Q HN 0.787 nan 8.270 nan 0.000 0.475 102 Y N 3.146 123.434 120.300 -0.020 0.000 2.387 102 Y HA 0.617 5.167 4.550 0.000 0.000 0.336 102 Y C -1.649 174.297 175.900 0.076 0.000 1.067 102 Y CA -1.056 57.095 58.100 0.084 0.000 1.114 102 Y CB 1.051 39.678 38.460 0.278 0.000 1.208 102 Y HN 0.562 nan 8.280 nan 0.000 0.458 103 L N 6.542 127.461 121.223 -0.507 0.000 2.516 103 L HA 0.434 4.774 4.340 0.001 0.000 0.267 103 L C -1.496 175.120 176.870 -0.423 0.000 0.957 103 L CA -0.318 54.325 54.840 -0.327 0.000 0.860 103 L CB 1.788 43.682 42.059 -0.274 0.000 1.265 103 L HN 0.814 nan 8.230 nan 0.000 0.403 104 E N 4.039 124.181 120.200 -0.097 0.000 2.336 104 E HA 0.605 4.955 4.350 0.001 0.000 0.267 104 E C -1.235 175.601 176.600 0.393 0.000 0.906 104 E CA -1.140 55.319 56.400 0.099 0.000 0.781 104 E CB 2.165 31.995 29.700 0.217 0.000 1.261 104 E HN 0.533 nan 8.360 nan 0.000 0.436 105 R N 2.155 122.866 120.500 0.352 0.000 2.387 105 R HA 0.428 4.769 4.340 0.001 0.000 0.314 105 R C -1.340 175.112 176.300 0.253 0.000 0.958 105 R CA -0.559 55.722 56.100 0.302 0.000 0.846 105 R CB 0.687 31.092 30.300 0.174 0.000 1.147 105 R HN 0.594 nan 8.270 nan 0.000 0.447 106 F N 0.639 120.654 119.950 0.109 0.000 2.620 106 F HA 0.729 5.257 4.527 0.001 0.000 0.320 106 F C -1.160 174.648 175.800 0.014 0.000 1.069 106 F CA -0.959 57.092 58.000 0.084 0.000 0.953 106 F CB 1.813 40.906 39.000 0.154 0.000 1.322 106 F HN 0.382 nan 8.300 nan 0.000 0.479 107 S N 1.142 116.876 115.700 0.058 0.000 2.541 107 S HA 0.975 5.445 4.470 0.001 0.000 0.280 107 S C -1.054 173.596 174.600 0.083 0.000 1.112 107 S CA -0.280 57.874 58.200 -0.075 0.000 0.925 107 S CB 1.379 64.561 63.200 -0.029 0.000 1.067 107 S HN 1.726 nan 8.310 nan 0.000 0.479 108 A N 1.632 124.424 122.820 -0.048 0.000 2.609 108 A HA 0.834 5.155 4.320 0.001 0.000 0.291 108 A C -1.050 176.369 177.584 -0.275 0.000 1.096 108 A CA -0.990 50.976 52.037 -0.119 0.000 0.684 108 A CB 1.501 20.397 19.000 -0.172 0.000 1.282 108 A HN 0.923 nan 8.150 nan 0.000 0.412 109 R N 1.090 121.432 120.500 -0.262 0.000 2.246 109 R HA 0.595 4.936 4.340 0.001 0.000 0.332 109 R C -1.507 174.574 176.300 -0.366 0.000 0.974 109 R CA -0.232 55.670 56.100 -0.330 0.000 0.837 109 R CB 0.920 31.095 30.300 -0.208 0.000 1.145 109 R HN 0.524 nan 8.270 nan 0.000 0.467 110 V N 5.572 125.127 119.914 -0.599 0.000 2.472 110 V HA 0.293 4.413 4.120 0.001 0.000 0.290 110 V C -0.023 175.872 176.094 -0.332 0.000 1.037 110 V CA -0.954 61.013 62.300 -0.554 0.000 0.908 110 V CB 1.571 32.797 31.823 -0.995 0.000 0.985 110 V HN 0.608 nan 8.190 nan 0.000 0.454 111 L N 3.730 124.887 121.223 -0.111 0.000 2.276 111 L HA 0.596 4.937 4.340 0.001 0.000 0.286 111 L C 0.152 177.084 176.870 0.104 0.000 1.061 111 L CA 0.730 55.576 54.840 0.009 0.000 0.807 111 L CB 1.197 43.278 42.059 0.036 0.000 1.177 111 L HN 0.826 nan 8.230 nan 0.000 0.429 112 S N 6.099 121.891 115.700 0.154 0.000 2.599 112 S HA 0.444 4.914 4.470 0.001 0.000 0.269 112 S C -2.668 172.032 174.600 0.168 0.000 1.135 112 S CA -0.714 57.611 58.200 0.210 0.000 1.027 112 S CB 1.662 65.050 63.200 0.312 0.000 1.129 112 S HN 0.418 nan 8.310 nan 0.000 0.458 113 P HA 0.233 nan 4.420 nan 0.000 0.266 113 P C -0.974 176.378 177.300 0.087 0.000 1.195 113 P CA -0.225 62.957 63.100 0.136 0.000 0.768 113 P CB 0.433 32.209 31.700 0.126 0.000 0.838 114 L N 1.701 122.955 121.223 0.051 0.000 2.342 114 L HA 0.454 4.795 4.340 0.001 0.000 0.271 114 L C 0.460 177.225 176.870 -0.176 0.000 1.008 114 L CA -0.826 53.908 54.840 -0.175 0.000 0.818 114 L CB 1.547 43.313 42.059 -0.488 0.000 1.296 114 L HN 0.258 nan 8.230 nan 0.000 0.427 115 D N 1.047 121.329 120.400 -0.197 0.000 2.428 115 D HA 0.225 4.865 4.640 0.001 0.000 0.221 115 D C 0.143 176.409 176.300 -0.057 0.000 1.123 115 D CA -0.216 53.745 54.000 -0.065 0.000 0.869 115 D CB 0.720 41.476 40.800 -0.073 0.000 1.032 115 D HN 0.264 nan 8.370 nan 0.000 0.506 116 F N 2.075 122.250 119.950 0.376 0.000 2.811 116 F HA 0.202 4.729 4.527 0.000 0.000 0.301 116 F C 2.291 178.354 175.800 0.438 0.000 1.151 116 F CA -0.143 58.090 58.000 0.388 0.000 1.412 116 F CB 0.059 39.221 39.000 0.270 0.000 1.113 116 F HN 0.261 nan 8.300 nan 0.000 0.579 117 R N 0.478 121.247 120.500 0.448 0.000 2.133 117 R HA -0.156 4.184 4.340 0.001 0.000 0.247 117 R C 1.366 177.912 176.300 0.409 0.000 1.151 117 R CA 1.514 57.832 56.100 0.363 0.000 0.971 117 R CB -0.142 30.151 30.300 -0.013 0.000 0.866 117 R HN 0.233 nan 8.270 nan 0.000 0.447 118 R N -1.008 119.663 120.500 0.285 0.000 2.507 118 R HA 0.069 4.410 4.340 0.001 0.000 0.298 118 R C -0.636 175.914 176.300 0.416 0.000 0.999 118 R CA -0.377 55.870 56.100 0.245 0.000 1.082 118 R CB 0.345 30.706 30.300 0.101 0.000 1.246 118 R HN 0.142 nan 8.270 nan 0.000 0.553 119 Y N 3.616 124.082 120.300 0.277 0.000 2.712 119 Y HA 0.012 4.563 4.550 0.001 0.000 0.333 119 Y C -1.692 174.243 175.900 0.058 0.000 1.225 119 Y CA -1.499 56.689 58.100 0.146 0.000 1.499 119 Y CB 0.829 39.436 38.460 0.245 0.000 1.288 119 Y HN -0.001 nan 8.280 nan 0.000 0.575 120 P HA 0.109 nan 4.420 nan 0.000 0.254 120 P C -0.726 176.003 177.300 -0.952 0.000 1.620 120 P CA 0.292 62.520 63.100 -1.454 0.000 1.050 120 P CB -0.425 29.872 31.700 -2.337 0.000 1.539 121 F N 1.045 120.935 119.950 -0.099 0.000 2.819 121 F HA 0.172 4.700 4.527 0.001 0.000 0.294 121 F C 1.026 176.879 175.800 0.089 0.000 1.166 121 F CA -0.845 57.125 58.000 -0.050 0.000 1.374 121 F CB -0.106 38.816 39.000 -0.130 0.000 0.956 121 F HN -0.046 nan 8.300 nan 0.000 0.509 122 D N -0.870 119.622 120.400 0.154 0.000 2.332 122 D HA 0.451 5.092 4.640 0.001 0.000 0.252 122 D C -0.295 176.126 176.300 0.201 0.000 1.050 122 D CA -0.381 53.736 54.000 0.194 0.000 0.970 122 D CB 1.893 42.812 40.800 0.199 0.000 1.141 122 D HN -0.070 nan 8.370 nan 0.000 0.485 123 S N -0.275 115.540 115.700 0.191 0.000 2.599 123 S HA 0.473 4.943 4.470 0.001 0.000 0.294 123 S C -0.701 173.980 174.600 0.135 0.000 1.094 123 S CA -0.836 57.485 58.200 0.202 0.000 0.931 123 S CB 2.106 65.389 63.200 0.138 0.000 1.093 123 S HN 0.400 nan 8.310 nan 0.000 0.488 124 Q N 0.717 120.568 119.800 0.086 0.000 2.456 124 Q HA 0.535 4.875 4.340 0.001 0.000 0.283 124 Q C -1.296 174.646 176.000 -0.097 0.000 1.084 124 Q CA -0.638 55.142 55.803 -0.039 0.000 0.801 124 Q CB 2.049 30.696 28.738 -0.153 0.000 1.434 124 Q HN 0.621 nan 8.270 nan 0.000 0.419 125 T N 1.678 116.161 114.554 -0.119 0.000 2.912 125 T HA 0.487 4.837 4.350 0.001 0.000 0.326 125 T C 0.226 174.738 174.700 -0.312 0.000 1.080 125 T CA -0.433 61.541 62.100 -0.211 0.000 1.000 125 T CB 0.117 68.872 68.868 -0.187 0.000 1.008 125 T HN 0.228 nan 8.240 nan 0.000 0.473 126 L N 3.936 124.946 121.223 -0.355 0.000 2.417 126 L HA 0.439 4.780 4.340 0.001 0.000 0.268 126 L C 0.599 177.272 176.870 -0.328 0.000 1.158 126 L CA -0.652 54.009 54.840 -0.298 0.000 0.819 126 L CB 0.384 42.078 42.059 -0.609 0.000 1.112 126 L HN 0.527 nan 8.230 nan 0.000 0.458 127 H N 3.243 122.323 119.070 0.016 0.000 2.572 127 H HA 0.550 5.106 4.556 0.001 0.000 0.359 127 H C -0.763 174.529 175.328 -0.060 0.000 1.134 127 H CA -0.596 55.371 56.048 -0.135 0.000 1.187 127 H CB 2.721 32.192 29.762 -0.485 0.000 1.597 127 H HN 0.402 nan 8.280 nan 0.000 0.524 128 I N 3.300 123.914 120.570 0.075 0.000 2.439 128 I HA 0.131 4.301 4.170 0.001 0.000 0.283 128 I C -1.059 175.147 176.117 0.148 0.000 1.023 128 I CA -0.667 60.735 61.300 0.169 0.000 1.100 128 I CB 1.011 39.191 38.000 0.299 0.000 1.238 128 I HN 0.369 nan 8.210 nan 0.000 0.445 129 Y N 6.319 126.837 120.300 0.364 0.000 2.385 129 Y HA 0.419 4.970 4.550 0.001 0.000 0.341 129 Y C 0.186 176.230 175.900 0.241 0.000 0.965 129 Y CA -0.523 57.753 58.100 0.294 0.000 1.180 129 Y CB 0.912 39.488 38.460 0.193 0.000 1.139 129 Y HN 0.333 nan 8.280 nan 0.000 0.502 130 L N 5.173 126.586 121.223 0.317 0.000 2.375 130 L HA 0.497 4.838 4.340 0.001 0.000 0.271 130 L C -0.272 176.635 176.870 0.062 0.000 1.107 130 L CA -0.488 54.370 54.840 0.030 0.000 0.806 130 L CB 1.496 43.570 42.059 0.024 0.000 1.146 130 L HN 0.658 nan 8.230 nan 0.000 0.447 131 I N 2.121 122.657 120.570 -0.056 0.000 2.994 131 I HA 0.586 4.756 4.170 0.001 0.000 0.306 131 I C -1.581 174.474 176.117 -0.103 0.000 1.195 131 I CA -0.567 60.717 61.300 -0.028 0.000 1.001 131 I CB 2.700 40.715 38.000 0.024 0.000 1.244 131 I HN 0.291 nan 8.210 nan 0.000 0.437 132 V N 6.170 126.024 119.914 -0.099 0.000 2.932 132 V HA 0.598 4.719 4.120 0.001 0.000 0.307 132 V C -1.325 174.693 176.094 -0.127 0.000 1.147 132 V CA -0.521 61.703 62.300 -0.127 0.000 0.951 132 V CB 2.221 33.963 31.823 -0.136 0.000 1.031 132 V HN 0.843 nan 8.190 nan 0.000 0.426 133 R N 4.067 124.495 120.500 -0.119 0.000 2.514 133 R HA 0.690 5.031 4.340 0.001 0.000 0.301 133 R C -0.445 175.804 176.300 -0.085 0.000 0.962 133 R CA -0.311 55.718 56.100 -0.118 0.000 0.882 133 R CB 1.813 32.051 30.300 -0.103 0.000 1.143 133 R HN 0.728 nan 8.270 nan 0.000 0.452 134 S N 2.404 118.052 115.700 -0.088 0.000 2.572 134 S HA 0.159 4.630 4.470 0.001 0.000 0.279 134 S C 0.489 175.066 174.600 -0.038 0.000 1.341 134 S CA -0.616 57.549 58.200 -0.057 0.000 1.043 134 S CB 1.066 64.225 63.200 -0.068 0.000 0.887 134 S HN 0.492 nan 8.310 nan 0.000 0.516 135 V N 0.464 120.368 119.914 -0.017 0.000 3.513 135 V HA 0.419 4.539 4.120 0.001 0.000 0.297 135 V C 1.032 177.108 176.094 -0.030 0.000 1.058 135 V CA -0.463 61.832 62.300 -0.010 0.000 1.003 135 V CB 0.464 32.300 31.823 0.023 0.000 1.236 135 V HN 0.793 nan 8.190 nan 0.000 0.436 136 D N 0.355 120.738 120.400 -0.029 0.000 2.123 136 D HA -0.126 4.514 4.640 0.001 0.000 0.200 136 D C 1.927 178.200 176.300 -0.045 0.000 0.976 136 D CA 1.795 55.774 54.000 -0.034 0.000 0.831 136 D CB -0.031 40.752 40.800 -0.027 0.000 0.974 136 D HN 0.937 nan 8.370 nan 0.000 0.469 137 T N -1.991 112.528 114.554 -0.059 0.000 3.118 137 T HA 0.007 4.358 4.350 0.001 0.000 0.260 137 T C 0.871 175.521 174.700 -0.084 0.000 1.139 137 T CA -0.043 62.013 62.100 -0.074 0.000 1.085 137 T CB -0.162 68.650 68.868 -0.093 0.000 0.934 137 T HN 0.303 nan 8.240 nan 0.000 0.518 138 R N -0.728 119.723 120.500 -0.082 0.000 2.825 138 R HA 0.308 4.649 4.340 0.001 0.000 0.274 138 R C -2.362 173.899 176.300 -0.065 0.000 1.026 138 R CA -0.947 55.105 56.100 -0.079 0.000 0.867 138 R CB 0.270 30.509 30.300 -0.101 0.000 1.268 138 R HN -0.134 nan 8.270 nan 0.000 0.491 139 N N 1.751 120.419 118.700 -0.055 0.000 2.472 139 N HA 0.416 5.156 4.740 0.001 0.000 0.277 139 N C -0.478 175.009 175.510 -0.038 0.000 1.081 139 N CA -0.300 52.721 53.050 -0.047 0.000 0.973 139 N CB 0.933 39.393 38.487 -0.045 0.000 1.105 139 N HN 0.413 nan 8.380 nan 0.000 0.470 140 I N 0.928 121.478 120.570 -0.034 0.000 2.412 140 I HA 0.471 4.641 4.170 0.001 0.000 0.296 140 I C -0.189 175.912 176.117 -0.028 0.000 0.987 140 I CA -1.008 60.282 61.300 -0.017 0.000 1.180 140 I CB 1.620 39.621 38.000 0.003 0.000 1.340 140 I HN -0.054 nan 8.210 nan 0.000 0.455 141 V N 6.485 126.394 119.914 -0.008 0.000 2.841 141 V HA 0.464 4.585 4.120 0.001 0.000 0.310 141 V C -0.211 175.892 176.094 0.016 0.000 1.090 141 V CA -0.536 61.762 62.300 -0.004 0.000 0.930 141 V CB 2.782 34.607 31.823 0.003 0.000 1.014 141 V HN 0.496 nan 8.190 nan 0.000 0.425 142 L N 3.852 125.087 121.223 0.020 0.000 2.360 142 L HA 0.936 5.276 4.340 0.001 0.000 0.271 142 L C 0.162 177.064 176.870 0.054 0.000 1.057 142 L CA -0.338 54.526 54.840 0.041 0.000 0.803 142 L CB 1.729 43.816 42.059 0.046 0.000 1.207 142 L HN 0.770 nan 8.230 nan 0.000 0.445 143 A N 1.591 124.454 122.820 0.072 0.000 2.587 143 A HA 0.739 5.059 4.320 0.001 0.000 0.293 143 A C -1.270 176.363 177.584 0.081 0.000 1.087 143 A CA -0.489 51.585 52.037 0.062 0.000 0.692 143 A CB 1.820 20.854 19.000 0.057 0.000 1.291 143 A HN 0.308 nan 8.150 nan 0.000 0.407 144 V N 1.998 121.941 119.914 0.048 0.000 2.383 144 V HA 0.321 4.442 4.120 0.001 0.000 0.275 144 V C -0.455 175.680 176.094 0.069 0.000 1.036 144 V CA -0.317 62.015 62.300 0.054 0.000 0.889 144 V CB 1.364 33.156 31.823 -0.052 0.000 0.985 144 V HN 0.845 nan 8.190 nan 0.000 0.459 145 D N 4.596 125.063 120.400 0.110 0.000 2.441 145 D HA 0.230 4.871 4.640 0.001 0.000 0.221 145 D C 1.038 177.399 176.300 0.101 0.000 1.156 145 D CA -0.195 53.863 54.000 0.096 0.000 0.896 145 D CB 0.986 41.850 40.800 0.107 0.000 1.028 145 D HN 0.444 nan 8.370 nan 0.000 0.509 146 L N 2.504 123.768 121.223 0.069 0.000 2.189 146 L HA -0.181 4.159 4.340 0.001 0.000 0.214 146 L C 1.987 178.914 176.870 0.095 0.000 1.097 146 L CA 0.942 55.823 54.840 0.068 0.000 0.764 146 L CB -0.192 41.890 42.059 0.037 0.000 0.900 146 L HN 0.370 nan 8.230 nan 0.000 0.436 147 E N 0.446 120.698 120.200 0.088 0.000 2.333 147 E HA -0.164 4.186 4.350 0.001 0.000 0.198 147 E C 1.158 177.828 176.600 0.116 0.000 1.007 147 E CA 1.091 57.543 56.400 0.087 0.000 0.845 147 E CB 0.152 29.890 29.700 0.064 0.000 0.766 147 E HN 0.302 nan 8.360 nan 0.000 0.507 148 K N -0.834 119.658 120.400 0.152 0.000 2.592 148 K HA 0.238 4.559 4.320 0.001 0.000 0.203 148 K C -1.232 175.554 176.600 0.311 0.000 1.070 148 K CA -0.177 56.228 56.287 0.196 0.000 1.062 148 K CB 1.740 34.337 32.500 0.162 0.000 0.814 148 K HN -0.152 nan 8.250 nan 0.000 0.502 149 V N 0.650 120.748 119.914 0.307 0.000 2.417 149 V HA 0.772 4.892 4.120 0.001 0.000 0.291 149 V C 0.404 176.736 176.094 0.397 0.000 1.024 149 V CA -0.561 61.959 62.300 0.366 0.000 0.861 149 V CB 1.443 33.398 31.823 0.220 0.000 0.985 149 V HN 0.471 nan 8.190 nan 0.000 0.436 150 G N 4.353 113.459 108.800 0.511 0.000 2.341 150 G HA2 0.621 4.582 3.960 0.001 0.000 0.299 150 G HA3 0.621 4.582 3.960 0.001 0.000 0.299 150 G C -1.617 173.252 174.900 -0.052 0.000 1.274 150 G CA -0.457 44.861 45.100 0.363 0.000 0.853 150 G HN 0.805 nan 8.290 nan 0.000 0.493 151 K N -0.563 119.609 120.400 -0.381 0.000 2.578 151 K HA 0.468 4.788 4.320 0.001 0.000 0.269 151 K C -1.163 175.172 176.600 -0.442 0.000 0.941 151 K CA -0.802 55.083 56.287 -0.671 0.000 0.847 151 K CB 1.876 34.183 32.500 -0.321 0.000 1.397 151 K HN 0.827 nan 8.250 nan 0.000 0.422 152 N N 1.015 119.490 118.700 -0.374 0.000 2.467 152 N HA 0.014 4.754 4.740 0.001 0.000 0.262 152 N C 0.120 175.632 175.510 0.003 0.000 1.234 152 N CA 0.178 53.230 53.050 0.003 0.000 0.952 152 N CB 0.703 39.269 38.487 0.132 0.000 1.158 152 N HN 0.530 nan 8.380 nan 0.000 0.463 153 D N 0.156 120.589 120.400 0.054 0.000 2.149 153 D HA -0.154 4.487 4.640 0.001 0.000 0.198 153 D C 0.367 176.692 176.300 0.042 0.000 0.990 153 D CA 1.298 55.325 54.000 0.045 0.000 0.839 153 D CB -0.200 40.631 40.800 0.051 0.000 0.948 153 D HN 0.664 nan 8.370 nan 0.000 0.460 154 D N 0.517 120.945 120.400 0.047 0.000 2.371 154 D HA -0.042 4.599 4.640 0.001 0.000 0.221 154 D C 0.568 176.957 176.300 0.147 0.000 0.986 154 D CA 0.031 54.071 54.000 0.066 0.000 0.899 154 D CB 0.061 40.892 40.800 0.052 0.000 0.902 154 D HN 0.044 nan 8.370 nan 0.000 0.530 155 V N 3.010 122.975 119.914 0.084 0.000 2.441 155 V HA -0.056 4.064 4.120 0.001 0.000 0.279 155 V C -0.038 176.136 176.094 0.134 0.000 0.990 155 V CA 0.213 62.551 62.300 0.064 0.000 1.116 155 V CB -1.366 30.410 31.823 -0.079 0.000 0.977 155 V HN 0.024 nan 8.190 nan 0.000 0.470 156 F N 5.352 125.289 119.950 -0.022 0.000 2.495 156 F HA 0.811 5.338 4.527 0.001 0.000 0.327 156 F C -1.040 174.779 175.800 0.030 0.000 1.103 156 F CA -2.152 55.850 58.000 0.004 0.000 0.949 156 F CB 1.510 40.513 39.000 0.006 0.000 1.142 156 F HN 0.244 nan 8.300 nan 0.000 0.457 157 L N 4.097 125.236 121.223 -0.140 0.000 2.353 157 L HA 0.450 4.790 4.340 0.001 0.000 0.270 157 L C -0.149 176.764 176.870 0.072 0.000 1.003 157 L CA -0.040 54.685 54.840 -0.192 0.000 0.862 157 L CB 0.990 42.971 42.059 -0.130 0.000 1.221 157 L HN 0.866 nan 8.230 nan 0.000 0.430 158 T N 4.505 119.079 114.554 0.035 0.000 2.718 158 T HA 0.268 4.618 4.350 0.001 0.000 0.265 158 T C 1.224 176.090 174.700 0.277 0.000 1.014 158 T CA 1.564 63.794 62.100 0.217 0.000 1.172 158 T CB -0.235 68.749 68.868 0.193 0.000 1.007 158 T HN 1.195 nan 8.240 nan 0.000 0.500 159 G N 2.510 111.409 108.800 0.165 0.000 2.148 159 G HA2 -0.229 3.731 3.960 0.001 0.000 0.254 159 G HA3 -0.229 3.731 3.960 0.001 0.000 0.254 159 G C -0.232 174.525 174.900 -0.238 0.000 0.981 159 G CA -0.075 45.018 45.100 -0.011 0.000 0.670 159 G HN 0.698 nan 8.290 nan 0.000 0.528 160 W N -0.257 121.070 121.300 0.045 0.000 3.033 160 W HA 0.633 5.293 4.660 0.001 0.000 0.336 160 W C -0.752 175.776 176.519 0.014 0.000 1.173 160 W CA -0.886 56.473 57.345 0.023 0.000 1.185 160 W CB 1.362 30.815 29.460 -0.012 0.000 1.425 160 W HN -0.081 nan 8.180 nan 0.000 0.536 161 D N 1.904 122.465 120.400 0.269 0.000 2.217 161 D HA 0.420 5.060 4.640 0.001 0.000 0.243 161 D C -0.490 175.897 176.300 0.145 0.000 1.054 161 D CA -0.355 53.742 54.000 0.161 0.000 0.838 161 D CB 1.736 42.604 40.800 0.112 0.000 1.162 161 D HN 0.172 nan 8.370 nan 0.000 0.472 162 I N 2.582 123.205 120.570 0.087 0.000 2.301 162 I HA 0.051 4.221 4.170 0.001 0.000 0.292 162 I C 1.331 177.474 176.117 0.042 0.000 1.046 162 I CA -0.229 61.094 61.300 0.038 0.000 1.282 162 I CB 1.213 39.211 38.000 -0.003 0.000 1.409 162 I HN 0.258 nan 8.210 nan 0.000 0.484 163 E N 3.423 123.648 120.200 0.041 0.000 2.033 163 E HA -0.019 4.332 4.350 0.001 0.000 0.189 163 E C 0.114 176.740 176.600 0.044 0.000 0.979 163 E CA 0.805 57.231 56.400 0.044 0.000 0.802 163 E CB 0.339 30.065 29.700 0.044 0.000 0.763 163 E HN 0.753 nan 8.360 nan 0.000 0.449 164 S N -1.552 114.176 115.700 0.048 0.000 2.578 164 S HA 0.450 4.920 4.470 0.001 0.000 0.272 164 S C -1.618 173.072 174.600 0.150 0.000 1.145 164 S CA -1.003 57.243 58.200 0.077 0.000 0.835 164 S CB 0.672 63.901 63.200 0.047 0.000 1.104 164 S HN 0.036 nan 8.310 nan 0.000 0.458 165 F N 2.599 122.539 119.950 -0.016 0.000 2.500 165 F HA 0.712 5.239 4.527 0.000 0.000 0.349 165 F C -0.133 175.689 175.800 0.037 0.000 1.127 165 F CA 0.234 58.235 58.000 0.001 0.000 0.998 165 F CB 1.561 40.561 39.000 0.001 0.000 1.237 165 F HN 1.079 nan 8.300 nan 0.000 0.439 166 T N 2.415 116.773 114.554 -0.328 0.000 2.883 166 T HA 0.931 5.281 4.350 0.001 0.000 0.296 166 T C -1.074 173.364 174.700 -0.437 0.000 1.117 166 T CA -0.761 61.151 62.100 -0.314 0.000 1.006 166 T CB 1.697 70.477 68.868 -0.147 0.000 1.191 166 T HN 0.841 nan 8.240 nan 0.000 0.508 167 A N 1.247 123.811 122.820 -0.426 0.000 2.355 167 A HA 0.738 5.058 4.320 0.001 0.000 0.324 167 A C -0.282 177.109 177.584 -0.321 0.000 1.117 167 A CA -0.854 50.835 52.037 -0.579 0.000 0.785 167 A CB 1.467 19.855 19.000 -1.020 0.000 1.254 167 A HN 0.935 nan 8.150 nan 0.000 0.453 168 V N 3.754 123.521 119.914 -0.245 0.000 2.405 168 V HA 0.096 4.216 4.120 0.001 0.000 0.264 168 V C 1.745 177.765 176.094 -0.123 0.000 1.048 168 V CA 0.494 62.722 62.300 -0.120 0.000 0.966 168 V CB 0.629 32.428 31.823 -0.039 0.000 1.015 168 V HN 1.006 nan 8.190 nan 0.000 0.477 169 V N 2.624 122.482 119.914 -0.094 0.000 2.469 169 V HA -0.077 4.043 4.120 0.001 0.000 0.251 169 V C 1.207 177.282 176.094 -0.032 0.000 1.064 169 V CA 1.232 63.490 62.300 -0.069 0.000 1.066 169 V CB -0.459 31.337 31.823 -0.045 0.000 0.667 169 V HN 0.660 nan 8.190 nan 0.000 0.461 170 K N 2.938 123.329 120.400 -0.016 0.000 2.284 170 K HA 0.409 4.729 4.320 0.001 0.000 0.287 170 K C -2.357 174.256 176.600 0.022 0.000 1.081 170 K CA -2.356 53.934 56.287 0.006 0.000 0.910 170 K CB 0.672 33.177 32.500 0.008 0.000 1.088 170 K HN 0.362 nan 8.250 nan 0.000 0.478 171 P HA 0.071 nan 4.420 nan 0.000 0.270 171 P C -1.187 176.159 177.300 0.078 0.000 1.223 171 P CA -0.483 62.654 63.100 0.062 0.000 0.785 171 P CB 0.927 32.661 31.700 0.057 0.000 0.923 172 A N 2.368 125.258 122.820 0.117 0.000 2.252 172 A HA 0.401 4.721 4.320 0.001 0.000 0.309 172 A C -0.165 177.567 177.584 0.246 0.000 1.285 172 A CA -0.509 51.615 52.037 0.144 0.000 0.900 172 A CB -0.324 18.740 19.000 0.107 0.000 1.157 172 A HN 0.446 nan 8.150 nan 0.000 0.536 173 N N 1.890 120.707 118.700 0.196 0.000 2.400 173 N HA 0.773 5.513 4.740 0.001 0.000 0.288 173 N C -0.834 174.817 175.510 0.234 0.000 1.024 173 N CA -0.025 53.108 53.050 0.138 0.000 0.894 173 N CB 1.346 39.855 38.487 0.036 0.000 1.173 173 N HN 0.627 nan 8.380 nan 0.000 0.487 174 F N -1.166 118.772 119.950 -0.021 0.000 2.741 174 F HA 0.818 5.345 4.527 0.001 0.000 0.313 174 F C -1.090 174.696 175.800 -0.023 0.000 1.153 174 F CA -1.571 56.414 58.000 -0.024 0.000 0.931 174 F CB 0.762 39.744 39.000 -0.030 0.000 1.335 174 F HN 0.339 nan 8.300 nan 0.000 0.460 175 A N 1.755 124.618 122.820 0.072 0.000 2.301 175 A HA 0.778 5.098 4.320 0.001 0.000 0.312 175 A C -1.639 175.981 177.584 0.060 0.000 1.182 175 A CA -0.618 51.406 52.037 -0.023 0.000 0.826 175 A CB 1.256 20.264 19.000 0.014 0.000 1.134 175 A HN 1.118 nan 8.150 nan 0.000 0.501 176 L N 1.426 122.630 121.223 -0.031 0.000 2.491 176 L HA 0.442 4.782 4.340 0.001 0.000 0.267 176 L C -0.076 176.793 176.870 -0.002 0.000 0.971 176 L CA 0.157 55.021 54.840 0.040 0.000 0.857 176 L CB 0.586 42.684 42.059 0.064 0.000 1.226 176 L HN 0.958 nan 8.230 nan 0.000 0.408 177 E N 3.737 123.945 120.200 0.014 0.000 2.230 177 E HA -0.256 4.095 4.350 0.001 0.000 0.206 177 E C -0.417 176.175 176.600 -0.014 0.000 1.309 177 E CA 0.896 57.296 56.400 -0.000 0.000 0.697 177 E CB -0.767 28.931 29.700 -0.003 0.000 1.146 177 E HN 0.880 nan 8.360 nan 0.000 0.363 178 D N -0.682 119.710 120.400 -0.013 0.000 2.870 178 D HA -0.206 4.435 4.640 0.001 0.000 0.228 178 D C -0.292 175.987 176.300 -0.035 0.000 1.147 178 D CA 1.249 55.237 54.000 -0.021 0.000 0.757 178 D CB -0.095 40.695 40.800 -0.016 0.000 1.091 178 D HN 0.296 nan 8.370 nan 0.000 0.429 179 R N -0.399 120.069 120.500 -0.054 0.000 2.680 179 R HA 0.440 4.781 4.340 0.001 0.000 0.269 179 R C -0.455 175.773 176.300 -0.119 0.000 1.026 179 R CA -0.849 55.206 56.100 -0.074 0.000 0.889 179 R CB 1.274 31.532 30.300 -0.070 0.000 1.241 179 R HN 0.025 nan 8.270 nan 0.000 0.463 180 L N 1.161 122.307 121.223 -0.127 0.000 2.371 180 L HA 0.285 4.625 4.340 0.001 0.000 0.272 180 L C -0.194 176.519 176.870 -0.261 0.000 1.124 180 L CA 0.313 55.042 54.840 -0.184 0.000 0.816 180 L CB 0.698 42.681 42.059 -0.127 0.000 1.129 180 L HN 0.572 nan 8.230 nan 0.000 0.448 181 E N 1.955 121.877 120.200 -0.463 0.000 2.234 181 E HA 0.371 4.722 4.350 0.001 0.000 0.266 181 E C -1.535 174.769 176.600 -0.494 0.000 0.877 181 E CA -0.351 55.727 56.400 -0.536 0.000 0.758 181 E CB 1.774 31.009 29.700 -0.775 0.000 1.170 181 E HN 0.451 nan 8.360 nan 0.000 0.415 182 S N 3.872 119.435 115.700 -0.227 0.000 2.474 182 S HA 0.411 4.881 4.470 0.001 0.000 0.321 182 S C -1.119 173.486 174.600 0.009 0.000 1.080 182 S CA -0.729 57.422 58.200 -0.082 0.000 1.106 182 S CB 0.282 63.453 63.200 -0.048 0.000 0.984 182 S HN 0.455 nan 8.310 nan 0.000 0.464 183 K N 5.459 125.930 120.400 0.119 0.000 2.345 183 K HA 0.608 4.928 4.320 0.001 0.000 0.255 183 K C -1.483 175.230 176.600 0.188 0.000 0.934 183 K CA -0.735 55.658 56.287 0.178 0.000 0.801 183 K CB 0.972 33.637 32.500 0.275 0.000 1.137 183 K HN 0.569 nan 8.250 nan 0.000 0.424 184 L N 2.494 123.853 121.223 0.227 0.000 2.334 184 L HA 0.354 4.694 4.340 0.001 0.000 0.273 184 L C -0.860 176.217 176.870 0.344 0.000 1.013 184 L CA -0.951 54.022 54.840 0.222 0.000 0.816 184 L CB 1.913 44.098 42.059 0.211 0.000 1.278 184 L HN 0.759 nan 8.230 nan 0.000 0.431 185 D N 1.856 122.385 120.400 0.216 0.000 2.472 185 D HA 0.216 4.857 4.640 0.001 0.000 0.234 185 D C -1.113 175.187 176.300 0.001 0.000 1.088 185 D CA -0.202 53.926 54.000 0.215 0.000 0.882 185 D CB 0.372 41.354 40.800 0.303 0.000 1.037 185 D HN 0.127 nan 8.370 nan 0.000 0.520 186 Y N 1.857 122.148 120.300 -0.015 0.000 2.316 186 Y HA 0.280 4.830 4.550 0.001 0.000 0.331 186 Y C 0.782 176.621 175.900 -0.102 0.000 1.083 186 Y CA -0.245 57.795 58.100 -0.100 0.000 1.206 186 Y CB 1.113 39.575 38.460 0.003 0.000 1.195 186 Y HN 0.135 nan 8.280 nan 0.000 0.497 187 Q N 3.852 123.597 119.800 -0.092 0.000 2.340 187 Q HA 0.466 4.807 4.340 0.001 0.000 0.268 187 Q C -1.624 174.401 176.000 0.042 0.000 1.031 187 Q CA -1.210 54.514 55.803 -0.131 0.000 0.804 187 Q CB 2.820 31.437 28.738 -0.202 0.000 1.286 187 Q HN 0.479 nan 8.270 nan 0.000 0.448 188 L N 2.482 123.717 121.223 0.020 0.000 2.294 188 L HA 0.430 4.770 4.340 0.001 0.000 0.283 188 L C -0.995 175.799 176.870 -0.126 0.000 1.015 188 L CA -0.204 54.672 54.840 0.059 0.000 0.831 188 L CB 1.228 43.233 42.059 -0.089 0.000 1.217 188 L HN 0.504 nan 8.230 nan 0.000 0.420 189 R N 6.103 126.566 120.500 -0.061 0.000 2.229 189 R HA 0.697 5.038 4.340 0.001 0.000 0.328 189 R C -0.654 175.617 176.300 -0.049 0.000 1.009 189 R CA -0.295 55.764 56.100 -0.068 0.000 0.864 189 R CB 0.783 31.068 30.300 -0.026 0.000 1.085 189 R HN 0.799 nan 8.270 nan 0.000 0.453 190 I N -0.821 119.717 120.570 -0.054 0.000 2.934 190 I HA 0.675 4.845 4.170 0.001 0.000 0.306 190 I C -0.764 175.478 176.117 0.209 0.000 1.110 190 I CA -0.889 60.435 61.300 0.039 0.000 1.019 190 I CB 2.597 40.532 38.000 -0.108 0.000 1.227 190 I HN 0.522 nan 8.210 nan 0.000 0.434 191 S N 2.578 118.482 115.700 0.339 0.000 2.547 191 S HA 0.531 5.001 4.470 0.001 0.000 0.281 191 S C -0.666 174.113 174.600 0.297 0.000 1.118 191 S CA -0.939 57.473 58.200 0.354 0.000 0.947 191 S CB 1.963 65.288 63.200 0.208 0.000 1.053 191 S HN 0.943 nan 8.310 nan 0.000 0.482 192 R N 1.522 122.021 120.500 -0.002 0.000 2.537 192 R HA 0.144 4.484 4.340 0.001 0.000 0.280 192 R C -0.389 175.763 176.300 -0.247 0.000 1.058 192 R CA -0.043 55.690 56.100 -0.612 0.000 1.057 192 R CB 0.346 30.105 30.300 -0.901 0.000 0.973 192 R HN 0.766 nan 8.270 nan 0.000 0.438 193 Q N 4.599 124.225 119.800 -0.290 0.000 2.389 193 Q HA 0.046 4.386 4.340 0.001 0.000 0.244 193 Q C -0.284 175.625 176.000 -0.153 0.000 1.056 193 Q CA -0.211 55.471 55.803 -0.201 0.000 0.908 193 Q CB 0.463 29.113 28.738 -0.145 0.000 1.273 193 Q HN 0.719 nan 8.270 nan 0.000 0.471 194 Y N 0.035 120.303 120.300 -0.054 0.000 2.544 194 Y HA -0.027 4.523 4.550 0.000 0.000 0.286 194 Y C 1.422 177.391 175.900 0.114 0.000 1.141 194 Y CA -0.388 57.636 58.100 -0.127 0.000 1.299 194 Y CB -0.296 37.924 38.460 -0.399 0.000 1.030 194 Y HN 0.572 nan 8.280 nan 0.000 0.543 195 F N 2.841 122.578 119.950 -0.355 0.000 2.039 195 F HA -0.405 4.123 4.527 0.000 0.000 0.296 195 F C 2.710 178.502 175.800 -0.013 0.000 1.119 195 F CA 2.890 60.788 58.000 -0.169 0.000 1.211 195 F CB -0.873 37.991 39.000 -0.227 0.000 0.956 195 F HN 0.232 nan 8.300 nan 0.000 0.496 196 S N -1.089 114.761 115.700 0.251 0.000 2.419 196 S HA -0.264 4.207 4.470 0.001 0.000 0.233 196 S C 1.907 176.413 174.600 -0.157 0.000 1.016 196 S CA 1.217 59.447 58.200 0.050 0.000 0.974 196 S CB -1.558 61.649 63.200 0.012 0.000 0.786 196 S HN 0.576 nan 8.310 nan 0.000 0.492 197 Y N 1.749 121.984 120.300 -0.109 0.000 2.315 197 Y HA -0.035 4.515 4.550 0.000 0.000 0.288 197 Y C 2.151 177.961 175.900 -0.151 0.000 1.154 197 Y CA 1.018 59.035 58.100 -0.138 0.000 1.229 197 Y CB -0.646 37.678 38.460 -0.227 0.000 0.980 197 Y HN 0.285 nan 8.280 nan 0.000 0.540 198 I N 0.510 121.050 120.570 -0.050 0.000 2.110 198 I HA -0.215 3.955 4.170 0.001 0.000 0.236 198 I C -0.398 175.612 176.117 -0.178 0.000 1.068 198 I CA 1.126 62.353 61.300 -0.122 0.000 1.333 198 I CB -1.445 36.447 38.000 -0.180 0.000 1.054 198 I HN 0.094 nan 8.210 nan 0.000 0.402 199 P HA -0.049 nan 4.420 nan 0.000 0.224 199 P C 0.856 178.096 177.300 -0.099 0.000 1.157 199 P CA 1.363 64.381 63.100 -0.137 0.000 0.799 199 P CB -0.125 31.515 31.700 -0.099 0.000 0.809 200 N N -0.701 117.939 118.700 -0.101 0.000 2.376 200 N HA 0.077 4.817 4.740 0.001 0.000 0.177 200 N C 1.735 177.211 175.510 -0.056 0.000 1.024 200 N CA 0.879 53.895 53.050 -0.057 0.000 0.893 200 N CB 0.312 38.746 38.487 -0.087 0.000 0.980 200 N HN 0.274 nan 8.380 nan 0.000 0.439 201 I N -0.708 119.776 120.570 -0.143 0.000 3.814 201 I HA 0.108 4.279 4.170 0.001 0.000 0.264 201 I C 1.657 177.546 176.117 -0.379 0.000 1.145 201 I CA -0.073 61.082 61.300 -0.242 0.000 1.375 201 I CB 0.398 38.384 38.000 -0.023 0.000 1.638 201 I HN -0.182 nan 8.210 nan 0.000 0.432 202 I N 1.365 121.804 120.570 -0.219 0.000 2.099 202 I HA -0.324 3.847 4.170 0.001 0.000 0.239 202 I C 2.431 178.327 176.117 -0.368 0.000 1.066 202 I CA 1.863 63.027 61.300 -0.226 0.000 1.324 202 I CB -0.374 37.567 38.000 -0.099 0.000 1.037 202 I HN 0.205 nan 8.210 nan 0.000 0.401 203 L N 0.204 121.181 121.223 -0.410 0.000 2.017 203 L HA -0.142 4.199 4.340 0.001 0.000 0.208 203 L C -0.169 176.183 176.870 -0.864 0.000 1.073 203 L CA 1.666 56.098 54.840 -0.681 0.000 0.745 203 L CB -2.002 39.671 42.059 -0.644 0.000 0.894 203 L HN 0.158 nan 8.230 nan 0.000 0.432 204 P HA -0.238 nan 4.420 nan 0.000 0.216 204 P C 1.840 178.865 177.300 -0.458 0.000 1.153 204 P CA 1.660 64.550 63.100 -0.350 0.000 0.858 204 P CB -0.035 31.455 31.700 -0.351 0.000 0.789 205 M N -1.395 117.785 119.600 -0.699 0.000 2.117 205 M HA -0.149 4.332 4.480 0.001 0.000 0.262 205 M C 1.781 177.819 176.300 -0.437 0.000 1.065 205 M CA 1.811 56.809 55.300 -0.502 0.000 1.114 205 M CB -0.537 31.804 32.600 -0.432 0.000 1.361 205 M HN -0.135 nan 8.290 nan 0.000 0.408 206 L N -0.597 120.266 121.223 -0.600 0.000 2.056 206 L HA -0.177 4.164 4.340 0.001 0.000 0.207 206 L C 2.363 178.602 176.870 -1.051 0.000 1.078 206 L CA 0.948 55.226 54.840 -0.937 0.000 0.749 206 L CB -0.847 40.675 42.059 -0.895 0.000 0.901 206 L HN 0.233 nan 8.230 nan 0.000 0.433 207 F N 0.970 120.562 119.950 -0.597 0.000 2.065 207 F HA -0.272 4.255 4.527 0.001 0.000 0.298 207 F C 2.527 178.130 175.800 -0.327 0.000 1.112 207 F CA 1.672 59.457 58.000 -0.359 0.000 1.212 207 F CB -1.150 37.749 39.000 -0.168 0.000 0.975 207 F HN 0.077 nan 8.300 nan 0.000 0.476 208 I N -1.900 118.636 120.570 -0.057 0.000 2.286 208 I HA -0.206 3.965 4.170 0.001 0.000 0.248 208 I C 2.332 178.335 176.117 -0.190 0.000 1.115 208 I CA 1.284 62.556 61.300 -0.047 0.000 1.392 208 I CB -0.970 37.072 38.000 0.071 0.000 1.065 208 I HN 0.133 nan 8.210 nan 0.000 0.418 209 L N 0.793 121.754 121.223 -0.436 0.000 2.017 209 L HA -0.138 4.202 4.340 0.001 0.000 0.208 209 L C 2.306 178.583 176.870 -0.988 0.000 1.073 209 L CA 1.969 56.331 54.840 -0.796 0.000 0.745 209 L CB -0.815 40.591 42.059 -1.088 0.000 0.894 209 L HN 0.124 nan 8.230 nan 0.000 0.432 210 F N 0.040 119.504 119.950 -0.811 0.000 2.134 210 F HA -0.170 4.357 4.527 0.001 0.000 0.299 210 F C 2.519 178.112 175.800 -0.346 0.000 1.097 210 F CA 1.030 58.641 58.000 -0.649 0.000 1.264 210 F CB -1.225 37.614 39.000 -0.268 0.000 1.001 210 F HN 0.067 nan 8.300 nan 0.000 0.479 211 I N 0.147 120.678 120.570 -0.066 0.000 2.194 211 I HA -0.377 3.793 4.170 0.001 0.000 0.246 211 I C 2.648 178.715 176.117 -0.082 0.000 1.093 211 I CA 1.821 63.091 61.300 -0.049 0.000 1.355 211 I CB -0.748 37.228 38.000 -0.040 0.000 1.046 211 I HN 0.227 nan 8.210 nan 0.000 0.413 212 S N 0.461 116.054 115.700 -0.179 0.000 2.383 212 S HA -0.214 4.257 4.470 0.001 0.000 0.229 212 S C 1.669 176.173 174.600 -0.161 0.000 1.030 212 S CA 0.949 59.049 58.200 -0.166 0.000 1.002 212 S CB -0.618 62.455 63.200 -0.212 0.000 0.829 212 S HN 0.492 nan 8.310 nan 0.000 0.467 213 W N 2.906 124.065 121.300 -0.235 0.000 2.699 213 W HA 0.152 4.813 4.660 0.001 0.000 0.249 213 W C 2.681 179.124 176.519 -0.127 0.000 1.280 213 W CA 0.780 57.913 57.345 -0.353 0.000 1.345 213 W CB -1.791 27.736 29.460 0.112 0.000 1.128 213 W HN 0.651 nan 8.180 nan 0.000 0.642 214 T N -2.274 112.381 114.554 0.167 0.000 2.977 214 T HA -0.019 4.331 4.350 0.001 0.000 0.271 214 T C 1.975 176.771 174.700 0.161 0.000 1.105 214 T CA 1.277 63.517 62.100 0.233 0.000 1.116 214 T CB -0.333 68.581 68.868 0.077 0.000 0.878 214 T HN 0.008 nan 8.240 nan 0.000 0.509 215 A N 1.016 123.768 122.820 -0.114 0.000 2.076 215 A HA 0.111 4.431 4.320 0.001 0.000 0.220 215 A C 1.677 179.197 177.584 -0.105 0.000 1.160 215 A CA 0.936 52.879 52.037 -0.158 0.000 0.653 215 A CB -1.079 17.748 19.000 -0.289 0.000 0.801 215 A HN 0.562 nan 8.150 nan 0.000 0.455 216 F N -2.288 117.692 119.950 0.050 0.000 2.699 216 F HA -0.008 4.519 4.527 0.001 0.000 0.298 216 F C 1.342 176.946 175.800 -0.327 0.000 1.154 216 F CA -0.299 57.559 58.000 -0.237 0.000 1.457 216 F CB -0.327 38.355 39.000 -0.529 0.000 1.106 216 F HN 0.454 nan 8.300 nan 0.000 0.585 217 W N -0.061 121.308 121.300 0.114 0.000 2.771 217 W HA 0.353 5.013 4.660 0.000 0.000 0.412 217 W C 0.391 176.940 176.519 0.050 0.000 0.965 217 W CA -0.131 57.261 57.345 0.079 0.000 2.045 217 W CB 0.351 29.848 29.460 0.063 0.000 1.176 217 W HN -0.179 nan 8.180 nan 0.000 0.634 218 S N -0.001 115.812 115.700 0.187 0.000 2.538 218 S HA 0.351 4.821 4.470 0.001 0.000 0.288 218 S C 0.731 175.392 174.600 0.102 0.000 1.108 218 S CA -0.231 58.048 58.200 0.131 0.000 0.971 218 S CB 1.521 64.784 63.200 0.104 0.000 1.041 218 S HN 0.080 nan 8.310 nan 0.000 0.483 219 T N 0.529 115.139 114.554 0.093 0.000 3.122 219 T HA 0.227 4.577 4.350 0.001 0.000 0.250 219 T C 0.664 175.434 174.700 0.118 0.000 1.067 219 T CA -0.139 62.016 62.100 0.092 0.000 0.966 219 T CB -0.004 68.905 68.868 0.068 0.000 1.002 219 T HN 0.464 nan 8.240 nan 0.000 0.542 220 S N 1.175 116.942 115.700 0.112 0.000 2.409 220 S HA 0.254 4.724 4.470 0.001 0.000 0.308 220 S C 0.711 175.404 174.600 0.155 0.000 1.080 220 S CA -0.862 57.409 58.200 0.119 0.000 1.081 220 S CB -0.041 63.202 63.200 0.071 0.000 1.009 220 S HN 0.369 nan 8.310 nan 0.000 0.502 221 Y N 5.442 125.768 120.300 0.044 0.000 2.097 221 Y HA -0.180 4.370 4.550 0.001 0.000 0.282 221 Y C 2.153 178.010 175.900 -0.072 0.000 1.152 221 Y CA 2.516 60.592 58.100 -0.040 0.000 1.136 221 Y CB -0.338 37.988 38.460 -0.223 0.000 0.975 221 Y HN 0.788 nan 8.280 nan 0.000 0.498 222 E N 0.474 120.611 120.200 -0.105 0.000 2.085 222 E HA -0.225 4.126 4.350 0.001 0.000 0.194 222 E C 2.394 178.903 176.600 -0.152 0.000 0.994 222 E CA 1.337 57.611 56.400 -0.209 0.000 0.801 222 E CB -1.379 28.256 29.700 -0.108 0.000 0.743 222 E HN 0.501 nan 8.360 nan 0.000 0.453 223 A N 2.327 125.109 122.820 -0.064 0.000 1.858 223 A HA -0.230 4.090 4.320 0.001 0.000 0.216 223 A C 2.057 179.606 177.584 -0.059 0.000 1.190 223 A CA 1.837 53.848 52.037 -0.044 0.000 0.617 223 A CB -0.643 18.355 19.000 -0.003 0.000 0.827 223 A HN 0.197 nan 8.150 nan 0.000 0.443 224 N N 0.243 118.917 118.700 -0.043 0.000 2.043 224 N HA -0.141 4.599 4.740 0.001 0.000 0.193 224 N C 1.674 177.130 175.510 -0.089 0.000 1.037 224 N CA 1.584 54.610 53.050 -0.041 0.000 0.851 224 N CB -0.986 37.518 38.487 0.029 0.000 1.027 224 N HN 0.208 nan 8.380 nan 0.000 0.422 225 V N 1.223 121.021 119.914 -0.193 0.000 2.380 225 V HA -0.263 3.857 4.120 0.001 0.000 0.251 225 V C 2.179 178.189 176.094 -0.141 0.000 1.063 225 V CA 1.953 64.114 62.300 -0.232 0.000 1.055 225 V CB -0.832 30.701 31.823 -0.483 0.000 0.657 225 V HN 0.409 nan 8.190 nan 0.000 0.455 226 T N -0.183 114.294 114.554 -0.127 0.000 2.737 226 T HA -0.100 4.250 4.350 0.001 0.000 0.265 226 T C 1.856 176.523 174.700 -0.056 0.000 1.038 226 T CA 1.482 63.532 62.100 -0.083 0.000 1.144 226 T CB -0.250 68.575 68.868 -0.072 0.000 0.866 226 T HN 0.290 nan 8.240 nan 0.000 0.434 227 L N 0.764 121.957 121.223 -0.050 0.000 1.989 227 L HA -0.137 4.203 4.340 0.001 0.000 0.211 227 L C 2.634 179.496 176.870 -0.014 0.000 1.071 227 L CA 1.221 56.041 54.840 -0.034 0.000 0.749 227 L CB -0.585 41.449 42.059 -0.042 0.000 0.890 227 L HN 0.161 nan 8.230 nan 0.000 0.431 228 V N -1.401 118.506 119.914 -0.011 0.000 2.379 228 V HA -0.195 3.926 4.120 0.001 0.000 0.245 228 V C 2.265 178.394 176.094 0.059 0.000 1.044 228 V CA 1.248 63.583 62.300 0.057 0.000 1.036 228 V CB -0.098 31.757 31.823 0.053 0.000 0.664 228 V HN 0.194 nan 8.190 nan 0.000 0.453 229 V N -0.466 119.444 119.914 -0.006 0.000 2.379 229 V HA -0.184 3.936 4.120 0.001 0.000 0.245 229 V C 2.582 178.629 176.094 -0.079 0.000 1.044 229 V CA 2.054 64.331 62.300 -0.039 0.000 1.036 229 V CB -0.413 31.384 31.823 -0.043 0.000 0.664 229 V HN 0.509 nan 8.190 nan 0.000 0.453 230 S N 0.660 116.323 115.700 -0.062 0.000 2.351 230 S HA -0.243 4.227 4.470 0.001 0.000 0.220 230 S C 2.254 176.798 174.600 -0.093 0.000 1.035 230 S CA 2.304 60.464 58.200 -0.068 0.000 1.031 230 S CB -0.567 62.611 63.200 -0.038 0.000 0.928 230 S HN 0.864 nan 8.310 nan 0.000 0.433 231 T N 1.565 116.090 114.554 -0.048 0.000 2.720 231 T HA -0.117 4.234 4.350 0.001 0.000 0.268 231 T C 1.778 176.335 174.700 -0.239 0.000 1.037 231 T CA 1.383 63.463 62.100 -0.033 0.000 1.144 231 T CB -0.742 68.192 68.868 0.111 0.000 0.864 231 T HN 0.238 nan 8.240 nan 0.000 0.444 232 L N 0.861 121.830 121.223 -0.424 0.000 2.079 232 L HA 0.083 4.423 4.340 0.001 0.000 0.210 232 L C 2.279 178.850 176.870 -0.497 0.000 1.081 232 L CA 1.308 55.651 54.840 -0.828 0.000 0.752 232 L CB -0.727 41.020 42.059 -0.520 0.000 0.896 232 L HN 0.339 nan 8.230 nan 0.000 0.433 233 I N -0.550 119.789 120.570 -0.385 0.000 2.202 233 I HA -0.254 3.917 4.170 0.001 0.000 0.242 233 I C 2.566 178.206 176.117 -0.795 0.000 1.091 233 I CA 1.128 62.113 61.300 -0.526 0.000 1.368 233 I CB -0.523 37.229 38.000 -0.413 0.000 1.058 233 I HN 0.366 nan 8.210 nan 0.000 0.410 234 A N -0.147 122.397 122.820 -0.460 0.000 1.978 234 A HA -0.318 4.003 4.320 0.001 0.000 0.220 234 A C 2.128 179.626 177.584 -0.142 0.000 1.170 234 A CA 2.103 53.983 52.037 -0.260 0.000 0.636 234 A CB -0.949 18.059 19.000 0.013 0.000 0.810 234 A HN 0.535 nan 8.150 nan 0.000 0.448 235 H N -0.222 118.687 119.070 -0.269 0.000 2.357 235 H HA -0.013 4.544 4.556 0.001 0.000 0.301 235 H C 1.704 176.918 175.328 -0.190 0.000 1.082 235 H CA 1.902 57.836 56.048 -0.189 0.000 1.342 235 H CB -0.277 29.204 29.762 -0.468 0.000 1.389 235 H HN 0.417 nan 8.280 nan 0.000 0.511 236 I N -0.293 120.080 120.570 -0.329 0.000 2.194 236 I HA -0.313 3.857 4.170 0.001 0.000 0.246 236 I C 1.696 177.738 176.117 -0.124 0.000 1.093 236 I CA 0.983 62.156 61.300 -0.213 0.000 1.355 236 I CB -0.337 37.540 38.000 -0.206 0.000 1.046 236 I HN 0.211 nan 8.210 nan 0.000 0.413 237 F N 0.280 120.140 119.950 -0.149 0.000 2.095 237 F HA -0.220 4.307 4.527 0.001 0.000 0.298 237 F C 2.293 177.937 175.800 -0.260 0.000 1.104 237 F CA 1.297 59.157 58.000 -0.232 0.000 1.232 237 F CB -1.503 37.291 39.000 -0.344 0.000 0.987 237 F HN -0.023 nan 8.300 nan 0.000 0.475 238 F N 0.414 120.388 119.950 0.041 0.000 2.134 238 F HA -0.206 4.321 4.527 0.001 0.000 0.299 238 F C 2.435 178.190 175.800 -0.074 0.000 1.097 238 F CA 1.462 59.442 58.000 -0.032 0.000 1.264 238 F CB -1.227 37.726 39.000 -0.078 0.000 1.001 238 F HN -0.006 nan 8.300 nan 0.000 0.479 239 N N 1.229 119.919 118.700 -0.017 0.000 2.036 239 N HA -0.218 4.523 4.740 0.001 0.000 0.195 239 N C 1.878 177.427 175.510 0.064 0.000 1.037 239 N CA 1.834 54.883 53.050 -0.003 0.000 0.855 239 N CB -0.565 37.920 38.487 -0.004 0.000 1.033 239 N HN 0.304 nan 8.380 nan 0.000 0.423 240 I N 0.149 120.761 120.570 0.071 0.000 2.163 240 I HA -0.282 3.889 4.170 0.001 0.000 0.243 240 I C 2.270 178.418 176.117 0.052 0.000 1.085 240 I CA 0.726 62.067 61.300 0.067 0.000 1.347 240 I CB -0.330 37.725 38.000 0.091 0.000 1.044 240 I HN 0.199 nan 8.210 nan 0.000 0.408 241 L N 0.529 121.787 121.223 0.058 0.000 1.971 241 L HA -0.205 4.135 4.340 0.001 0.000 0.215 241 L C 2.468 179.391 176.870 0.088 0.000 1.072 241 L CA 1.884 56.759 54.840 0.059 0.000 0.758 241 L CB -0.686 41.416 42.059 0.073 0.000 0.889 241 L HN -0.011 nan 8.230 nan 0.000 0.433 242 V N 0.876 120.867 119.914 0.127 0.000 2.252 242 V HA -0.354 3.767 4.120 0.001 0.000 0.249 242 V C 2.668 178.796 176.094 0.057 0.000 1.056 242 V CA 2.235 64.618 62.300 0.138 0.000 1.022 242 V CB -1.017 30.901 31.823 0.157 0.000 0.641 242 V HN 0.793 nan 8.190 nan 0.000 0.445 243 E N 0.829 121.046 120.200 0.027 0.000 2.338 243 E HA -0.231 4.119 4.350 0.001 0.000 0.197 243 E C 1.937 178.511 176.600 -0.045 0.000 1.007 243 E CA 1.596 57.979 56.400 -0.029 0.000 0.849 243 E CB -0.472 29.217 29.700 -0.019 0.000 0.774 243 E HN 0.740 nan 8.360 nan 0.000 0.506 244 T N -1.496 113.052 114.554 -0.011 0.000 2.995 244 T HA -0.005 4.345 4.350 0.001 0.000 0.269 244 T C 1.570 176.261 174.700 -0.017 0.000 1.091 244 T CA 0.756 62.847 62.100 -0.015 0.000 1.128 244 T CB -0.135 68.733 68.868 -0.001 0.000 0.891 244 T HN 0.044 nan 8.240 nan 0.000 0.492 245 N N 0.536 119.234 118.700 -0.003 0.000 2.422 245 N HA 0.285 5.025 4.740 0.001 0.000 0.181 245 N C 0.120 175.579 175.510 -0.086 0.000 1.080 245 N CA 0.181 53.242 53.050 0.018 0.000 0.893 245 N CB 0.117 38.679 38.487 0.125 0.000 0.973 245 N HN 0.481 nan 8.380 nan 0.000 0.456 246 L N 1.145 122.236 121.223 -0.220 0.000 2.319 246 L HA 0.501 4.842 4.340 0.001 0.000 0.267 246 L C -2.140 174.500 176.870 -0.383 0.000 1.011 246 L CA -1.839 52.720 54.840 -0.468 0.000 0.818 246 L CB 2.257 43.953 42.059 -0.605 0.000 1.316 246 L HN -0.140 nan 8.230 nan 0.000 0.432 247 P HA 0.204 nan 4.420 nan 0.000 0.279 247 P C -1.463 175.647 177.300 -0.318 0.000 1.276 247 P CA -0.714 62.199 63.100 -0.311 0.000 0.801 247 P CB 0.815 32.363 31.700 -0.253 0.000 1.127 248 K N 0.370 120.647 120.400 -0.205 0.000 2.262 248 K HA 0.326 4.646 4.320 0.001 0.000 0.282 248 K C 0.375 176.845 176.600 -0.217 0.000 1.066 248 K CA -0.215 55.955 56.287 -0.194 0.000 0.901 248 K CB 0.262 32.686 32.500 -0.127 0.000 1.089 248 K HN 0.484 nan 8.250 nan 0.000 0.476 249 T N -0.342 114.017 114.554 -0.324 0.000 2.928 249 T HA 0.375 4.725 4.350 0.001 0.000 0.284 249 T C -1.787 172.678 174.700 -0.392 0.000 1.008 249 T CA -1.793 60.016 62.100 -0.485 0.000 1.057 249 T CB 1.375 69.600 68.868 -1.072 0.000 1.018 249 T HN 0.303 nan 8.240 nan 0.000 0.493 250 P HA 0.234 nan 4.420 nan 0.000 0.253 250 P C -1.096 176.212 177.300 0.014 0.000 1.459 250 P CA -0.238 62.812 63.100 -0.084 0.000 0.908 250 P CB -0.826 30.892 31.700 0.031 0.000 1.470 251 Y N -3.808 116.514 120.300 0.036 0.000 2.588 251 Y HA 0.699 5.249 4.550 0.001 0.000 0.343 251 Y C -0.178 175.770 175.900 0.080 0.000 1.065 251 Y CA -2.377 55.752 58.100 0.048 0.000 1.038 251 Y CB 0.414 38.907 38.460 0.056 0.000 1.297 251 Y HN -0.354 nan 8.280 nan 0.000 0.467 252 M N 2.907 122.683 119.600 0.295 0.000 2.238 252 M HA 0.341 4.822 4.480 0.001 0.000 0.347 252 M C 0.109 176.712 176.300 0.505 0.000 1.173 252 M CA 0.204 55.676 55.300 0.286 0.000 1.147 252 M CB 0.806 33.589 32.600 0.305 0.000 1.547 252 M HN 0.924 nan 8.290 nan 0.000 0.455 253 T N 1.510 116.287 114.554 0.372 0.000 2.944 253 T HA 0.290 4.640 4.350 0.001 0.000 0.284 253 T C 0.849 175.679 174.700 0.217 0.000 1.010 253 T CA -0.557 61.809 62.100 0.443 0.000 1.025 253 T CB 0.522 69.583 68.868 0.322 0.000 1.079 253 T HN 0.707 nan 8.240 nan 0.000 0.516 254 Y N 1.665 121.895 120.300 -0.117 0.000 2.070 254 Y HA -0.202 4.349 4.550 0.000 0.000 0.280 254 Y C 2.705 178.468 175.900 -0.228 0.000 1.148 254 Y CA 2.293 59.969 58.100 -0.707 0.000 1.125 254 Y CB -0.849 37.362 38.460 -0.416 0.000 0.975 254 Y HN 0.772 nan 8.280 nan 0.000 0.492 255 T N -0.012 114.459 114.554 -0.139 0.000 2.684 255 T HA -0.212 4.138 4.350 0.001 0.000 0.267 255 T C 1.915 176.596 174.700 -0.031 0.000 1.036 255 T CA 1.426 63.455 62.100 -0.118 0.000 1.148 255 T CB -1.185 67.754 68.868 0.119 0.000 0.863 255 T HN 0.671 nan 8.240 nan 0.000 0.436 256 G N 1.273 110.102 108.800 0.048 0.000 2.513 256 G HA2 -0.165 3.796 3.960 0.001 0.000 0.219 256 G HA3 -0.165 3.796 3.960 0.001 0.000 0.219 256 G C 1.822 176.808 174.900 0.142 0.000 1.160 256 G CA 1.145 46.302 45.100 0.095 0.000 0.767 256 G HN 0.614 nan 8.290 nan 0.000 0.571 257 A N 0.722 123.589 122.820 0.079 0.000 1.877 257 A HA 0.042 4.362 4.320 0.001 0.000 0.216 257 A C 2.438 180.120 177.584 0.164 0.000 1.186 257 A CA 1.415 53.544 52.037 0.154 0.000 0.620 257 A CB -0.390 18.667 19.000 0.095 0.000 0.822 257 A HN 0.388 nan 8.150 nan 0.000 0.443 258 I N 0.349 120.900 120.570 -0.032 0.000 2.127 258 I HA -0.294 3.877 4.170 0.001 0.000 0.241 258 I C 2.332 178.557 176.117 0.180 0.000 1.075 258 I CA 1.393 62.694 61.300 0.002 0.000 1.334 258 I CB -0.471 37.427 38.000 -0.171 0.000 1.040 258 I HN 0.310 nan 8.210 nan 0.000 0.405 259 I N 0.442 121.134 120.570 0.203 0.000 2.145 259 I HA -0.365 3.805 4.170 0.001 0.000 0.244 259 I C 2.662 179.107 176.117 0.546 0.000 1.075 259 I CA 2.121 63.634 61.300 0.354 0.000 1.332 259 I CB -1.066 37.088 38.000 0.257 0.000 1.033 259 I HN 0.243 nan 8.210 nan 0.000 0.410 260 F N 1.283 121.450 119.950 0.362 0.000 2.084 260 F HA -0.249 4.279 4.527 0.001 0.000 0.296 260 F C 2.828 178.893 175.800 0.442 0.000 1.111 260 F CA 1.675 59.927 58.000 0.420 0.000 1.224 260 F CB -0.202 38.938 39.000 0.233 0.000 0.991 260 F HN -0.126 nan 8.300 nan 0.000 0.471 261 M N 0.387 120.181 119.600 0.323 0.000 2.089 261 M HA -0.285 4.195 4.480 0.001 0.000 0.257 261 M C 2.170 178.691 176.300 0.368 0.000 1.071 261 M CA 2.127 57.594 55.300 0.278 0.000 1.096 261 M CB -0.533 32.282 32.600 0.358 0.000 1.330 261 M HN 0.332 nan 8.290 nan 0.000 0.403 262 I N -0.622 120.148 120.570 0.333 0.000 2.315 262 I HA -0.350 3.821 4.170 0.001 0.000 0.251 262 I C 1.924 178.186 176.117 0.242 0.000 1.125 262 I CA 1.513 62.944 61.300 0.217 0.000 1.392 262 I CB -0.488 37.456 38.000 -0.093 0.000 1.065 262 I HN 0.306 nan 8.210 nan 0.000 0.424 263 Y N 0.422 120.820 120.300 0.164 0.000 2.165 263 Y HA -0.254 4.296 4.550 0.001 0.000 0.286 263 Y C 2.367 178.388 175.900 0.202 0.000 1.155 263 Y CA 1.443 59.649 58.100 0.177 0.000 1.164 263 Y CB -0.431 38.020 38.460 -0.014 0.000 0.978 263 Y HN 0.089 nan 8.280 nan 0.000 0.513 264 L N -1.788 119.572 121.223 0.229 0.000 2.079 264 L HA -0.259 4.081 4.340 0.001 0.000 0.210 264 L C 2.084 179.109 176.870 0.258 0.000 1.081 264 L CA 1.345 56.284 54.840 0.166 0.000 0.752 264 L CB -0.666 41.400 42.059 0.013 0.000 0.896 264 L HN 0.187 nan 8.230 nan 0.000 0.433 265 F N -1.461 118.631 119.950 0.238 0.000 2.171 265 F HA -0.243 4.285 4.527 0.000 0.000 0.300 265 F C 2.299 178.282 175.800 0.305 0.000 1.090 265 F CA 1.374 59.548 58.000 0.290 0.000 1.293 265 F CB -0.463 38.707 39.000 0.284 0.000 1.013 265 F HN -0.057 nan 8.300 nan 0.000 0.486 266 Y N -1.617 118.927 120.300 0.406 0.000 2.200 266 Y HA -0.240 4.310 4.550 0.001 0.000 0.290 266 Y C 2.304 178.377 175.900 0.288 0.000 1.137 266 Y CA 1.425 59.690 58.100 0.274 0.000 1.163 266 Y CB -0.955 37.580 38.460 0.125 0.000 0.988 266 Y HN 0.021 nan 8.280 nan 0.000 0.518 267 F N 0.028 120.179 119.950 0.335 0.000 2.069 267 F HA -0.262 4.265 4.527 0.001 0.000 0.298 267 F C 2.219 178.145 175.800 0.209 0.000 1.113 267 F CA 1.556 59.691 58.000 0.225 0.000 1.214 267 F CB -0.756 38.342 39.000 0.162 0.000 0.978 267 F HN -0.194 nan 8.300 nan 0.000 0.474 268 V N 0.443 120.522 119.914 0.275 0.000 2.343 268 V HA -0.313 3.807 4.120 0.001 0.000 0.247 268 V C 2.736 179.025 176.094 0.324 0.000 1.051 268 V CA 1.722 64.139 62.300 0.195 0.000 1.036 268 V CB -1.722 30.168 31.823 0.112 0.000 0.654 268 V HN 0.488 nan 8.190 nan 0.000 0.451 269 A N -0.066 123.046 122.820 0.486 0.000 1.892 269 A HA -0.222 4.098 4.320 0.001 0.000 0.218 269 A C 2.439 180.118 177.584 0.157 0.000 1.188 269 A CA 2.438 54.666 52.037 0.318 0.000 0.631 269 A CB -0.892 18.236 19.000 0.214 0.000 0.822 269 A HN 0.331 nan 8.150 nan 0.000 0.447 270 V N 0.741 120.710 119.914 0.092 0.000 2.287 270 V HA -0.286 3.834 4.120 0.001 0.000 0.248 270 V C 2.486 178.564 176.094 -0.026 0.000 1.053 270 V CA 1.938 64.247 62.300 0.016 0.000 1.027 270 V CB -0.668 31.135 31.823 -0.032 0.000 0.646 270 V HN 0.545 nan 8.190 nan 0.000 0.447 271 I N -0.082 120.406 120.570 -0.136 0.000 2.091 271 I HA -0.259 3.911 4.170 0.001 0.000 0.239 271 I C 2.640 178.763 176.117 0.011 0.000 1.061 271 I CA 1.966 63.197 61.300 -0.114 0.000 1.317 271 I CB -1.400 36.508 38.000 -0.153 0.000 1.031 271 I HN 0.445 nan 8.210 nan 0.000 0.401 272 E N 1.382 121.635 120.200 0.089 0.000 2.070 272 E HA -0.201 4.150 4.350 0.001 0.000 0.197 272 E C 2.371 179.045 176.600 0.123 0.000 1.004 272 E CA 1.567 58.041 56.400 0.124 0.000 0.805 272 E CB -0.172 29.655 29.700 0.213 0.000 0.744 272 E HN 0.277 nan 8.360 nan 0.000 0.451 273 V N 0.861 120.861 119.914 0.144 0.000 2.392 273 V HA -0.269 3.851 4.120 0.001 0.000 0.249 273 V C 2.457 178.656 176.094 0.174 0.000 1.059 273 V CA 2.213 64.615 62.300 0.170 0.000 1.051 273 V CB -0.699 31.223 31.823 0.165 0.000 0.658 273 V HN 0.347 nan 8.190 nan 0.000 0.455 274 T N -0.586 114.045 114.554 0.127 0.000 2.737 274 T HA -0.144 4.206 4.350 0.001 0.000 0.265 274 T C 1.925 176.644 174.700 0.032 0.000 1.038 274 T CA 1.594 63.729 62.100 0.059 0.000 1.144 274 T CB -0.199 68.692 68.868 0.038 0.000 0.866 274 T HN 0.273 nan 8.240 nan 0.000 0.434 275 V N 1.723 121.656 119.914 0.032 0.000 2.261 275 V HA -0.238 3.882 4.120 0.001 0.000 0.246 275 V C 2.730 178.867 176.094 0.071 0.000 1.047 275 V CA 1.957 64.279 62.300 0.037 0.000 1.015 275 V CB -0.735 31.095 31.823 0.012 0.000 0.642 275 V HN 0.512 nan 8.190 nan 0.000 0.446 276 Q N -0.298 119.537 119.800 0.059 0.000 2.062 276 Q HA -0.349 3.991 4.340 0.001 0.000 0.209 276 Q C 2.266 178.286 176.000 0.033 0.000 0.996 276 Q CA 2.775 58.608 55.803 0.049 0.000 0.859 276 Q CB -0.331 28.449 28.738 0.070 0.000 0.920 276 Q HN 0.863 nan 8.270 nan 0.000 0.415 277 H N -0.840 118.169 119.070 -0.102 0.000 2.293 277 H HA -0.201 4.356 4.556 0.001 0.000 0.300 277 H C 1.851 177.088 175.328 -0.152 0.000 1.082 277 H CA 2.231 58.144 56.048 -0.224 0.000 1.308 277 H CB -0.722 28.612 29.762 -0.714 0.000 1.375 277 H HN 0.434 nan 8.280 nan 0.000 0.495 278 Y N 0.560 120.713 120.300 -0.245 0.000 2.081 278 Y HA -0.301 4.249 4.550 0.001 0.000 0.280 278 Y C 2.362 178.138 175.900 -0.207 0.000 1.163 278 Y CA 2.140 60.102 58.100 -0.230 0.000 1.135 278 Y CB -0.376 38.022 38.460 -0.104 0.000 0.970 278 Y HN 0.229 nan 8.280 nan 0.000 0.498 279 L N 0.299 121.518 121.223 -0.006 0.000 2.012 279 L HA -0.283 4.057 4.340 0.001 0.000 0.210 279 L C 2.572 179.342 176.870 -0.167 0.000 1.073 279 L CA 2.091 56.890 54.840 -0.069 0.000 0.748 279 L CB -0.724 41.336 42.059 0.002 0.000 0.891 279 L HN 0.197 nan 8.230 nan 0.000 0.431 280 K N 0.313 120.610 120.400 -0.171 0.000 2.044 280 K HA -0.198 4.122 4.320 0.001 0.000 0.210 280 K C 1.929 178.382 176.600 -0.245 0.000 1.049 280 K CA 1.843 58.024 56.287 -0.177 0.000 0.927 280 K CB -0.206 32.209 32.500 -0.142 0.000 0.713 280 K HN 0.070 nan 8.250 nan 0.000 0.443 281 V N 1.388 121.065 119.914 -0.395 0.000 2.594 281 V HA -0.161 3.959 4.120 0.001 0.000 0.253 281 V C 1.864 177.775 176.094 -0.305 0.000 1.069 281 V CA 1.878 63.955 62.300 -0.371 0.000 1.082 281 V CB -0.414 31.113 31.823 -0.493 0.000 0.680 281 V HN 0.426 nan 8.190 nan 0.000 0.469 282 E N -0.497 119.498 120.200 -0.343 0.000 2.403 282 E HA 0.098 4.448 4.350 0.001 0.000 0.188 282 E C 0.600 177.096 176.600 -0.172 0.000 1.056 282 E CA 0.134 56.362 56.400 -0.287 0.000 0.892 282 E CB 0.102 29.581 29.700 -0.368 0.000 1.049 282 E HN 0.469 nan 8.360 nan 0.000 0.465 283 S N 0.987 116.596 115.700 -0.152 0.000 3.641 283 S HA -0.206 4.264 4.470 0.001 0.000 0.346 283 S C -0.197 174.356 174.600 -0.080 0.000 1.074 283 S CA 1.149 59.289 58.200 -0.101 0.000 1.026 283 S CB -1.129 62.023 63.200 -0.081 0.000 0.908 283 S HN 0.641 nan 8.310 nan 0.000 0.479 284 Q N -2.292 117.458 119.800 -0.084 0.000 3.300 284 Q HA 0.383 4.723 4.340 0.001 0.000 0.271 284 Q C -2.862 173.109 176.000 -0.049 0.000 0.926 284 Q CA -1.804 53.965 55.803 -0.056 0.000 0.788 284 Q CB 1.168 29.880 28.738 -0.044 0.000 1.385 284 Q HN 0.154 nan 8.270 nan 0.000 0.424 285 P HA -0.082 nan 4.420 nan 0.000 0.223 285 P C 1.168 178.451 177.300 -0.028 0.000 1.151 285 P CA 1.498 64.576 63.100 -0.037 0.000 0.787 285 P CB 0.303 31.985 31.700 -0.031 0.000 0.788 286 A N 0.034 122.837 122.820 -0.027 0.000 1.929 286 A HA -0.144 4.176 4.320 0.001 0.000 0.216 286 A C 2.233 179.801 177.584 -0.026 0.000 1.176 286 A CA 1.042 53.064 52.037 -0.024 0.000 0.628 286 A CB -0.695 18.292 19.000 -0.022 0.000 0.816 286 A HN 0.044 nan 8.150 nan 0.000 0.444 287 R N -0.374 120.112 120.500 -0.024 0.000 2.066 287 R HA -0.043 4.297 4.340 0.001 0.000 0.232 287 R C 2.550 178.835 176.300 -0.025 0.000 1.131 287 R CA 1.189 57.276 56.100 -0.023 0.000 0.955 287 R CB -0.705 29.586 30.300 -0.015 0.000 0.851 287 R HN 0.482 nan 8.270 nan 0.000 0.432 288 A N 1.910 124.717 122.820 -0.021 0.000 1.884 288 A HA -0.228 4.093 4.320 0.001 0.000 0.219 288 A C 2.484 180.050 177.584 -0.030 0.000 1.197 288 A CA 2.218 54.244 52.037 -0.018 0.000 0.637 288 A CB -0.894 18.096 19.000 -0.017 0.000 0.827 288 A HN 0.415 nan 8.150 nan 0.000 0.450 289 A N -0.081 122.720 122.820 -0.032 0.000 1.948 289 A HA -0.163 4.157 4.320 0.001 0.000 0.220 289 A C 2.450 179.997 177.584 -0.061 0.000 1.177 289 A CA 2.759 54.771 52.037 -0.041 0.000 0.636 289 A CB -0.914 18.067 19.000 -0.032 0.000 0.815 289 A HN 1.154 nan 8.150 nan 0.000 0.449 290 S N -1.022 114.644 115.700 -0.055 0.000 2.478 290 S HA 0.135 4.605 4.470 0.001 0.000 0.222 290 S C 1.724 176.274 174.600 -0.083 0.000 1.008 290 S CA 0.722 58.882 58.200 -0.067 0.000 0.928 290 S CB -0.490 62.679 63.200 -0.051 0.000 0.781 290 S HN 0.455 nan 8.310 nan 0.000 0.518 291 I N 2.381 122.907 120.570 -0.073 0.000 2.286 291 I HA -0.139 4.031 4.170 0.001 0.000 0.245 291 I C 2.581 178.617 176.117 -0.135 0.000 1.104 291 I CA 1.482 62.731 61.300 -0.084 0.000 1.397 291 I CB -0.722 37.248 38.000 -0.050 0.000 1.072 291 I HN 0.329 nan 8.210 nan 0.000 0.417 292 T N 0.156 114.633 114.554 -0.129 0.000 2.777 292 T HA -0.145 4.205 4.350 0.001 0.000 0.266 292 T C 2.023 176.543 174.700 -0.301 0.000 1.040 292 T CA 1.059 63.045 62.100 -0.190 0.000 1.141 292 T CB -0.295 68.505 68.868 -0.113 0.000 0.868 292 T HN 0.268 nan 8.240 nan 0.000 0.444 293 R N 0.882 121.245 120.500 -0.227 0.000 2.096 293 R HA 0.036 4.377 4.340 0.001 0.000 0.235 293 R C 2.857 179.016 176.300 -0.236 0.000 1.127 293 R CA 1.221 57.179 56.100 -0.236 0.000 0.968 293 R CB -0.487 29.726 30.300 -0.144 0.000 0.861 293 R HN 0.417 nan 8.270 nan 0.000 0.440 294 A N 0.553 123.254 122.820 -0.200 0.000 1.877 294 A HA -0.153 4.168 4.320 0.001 0.000 0.216 294 A C 2.202 179.636 177.584 -0.250 0.000 1.186 294 A CA 1.789 53.717 52.037 -0.180 0.000 0.620 294 A CB -0.535 18.382 19.000 -0.140 0.000 0.822 294 A HN 0.247 nan 8.150 nan 0.000 0.443 295 S N -0.146 115.341 115.700 -0.355 0.000 2.387 295 S HA -0.223 4.247 4.470 0.001 0.000 0.230 295 S C 1.952 176.128 174.600 -0.706 0.000 1.035 295 S CA 1.593 59.470 58.200 -0.539 0.000 1.014 295 S CB -0.396 62.218 63.200 -0.978 0.000 0.836 295 S HN 0.611 nan 8.310 nan 0.000 0.466 296 R N 0.281 120.373 120.500 -0.680 0.000 2.139 296 R HA -0.060 4.280 4.340 0.001 0.000 0.243 296 R C 1.878 178.071 176.300 -0.179 0.000 1.145 296 R CA 1.435 57.224 56.100 -0.518 0.000 0.976 296 R CB -0.386 29.502 30.300 -0.686 0.000 0.866 296 R HN 0.431 nan 8.270 nan 0.000 0.449 297 I N -0.614 119.856 120.570 -0.166 0.000 2.729 297 I HA -0.021 4.150 4.170 0.001 0.000 0.256 297 I C 2.449 178.513 176.117 -0.088 0.000 1.115 297 I CA 0.559 61.815 61.300 -0.073 0.000 1.446 297 I CB -0.240 37.727 38.000 -0.055 0.000 1.176 297 I HN 0.075 nan 8.210 nan 0.000 0.446 298 A N 1.188 123.930 122.820 -0.131 0.000 1.859 298 A HA -0.254 4.067 4.320 0.001 0.000 0.217 298 A C 2.166 179.649 177.584 -0.169 0.000 1.198 298 A CA 1.799 53.744 52.037 -0.153 0.000 0.629 298 A CB -1.260 17.613 19.000 -0.211 0.000 0.830 298 A HN 0.310 nan 8.150 nan 0.000 0.446 299 F N 0.361 120.088 119.950 -0.372 0.000 2.025 299 F HA -0.166 4.361 4.527 0.001 0.000 0.297 299 F C -0.025 175.546 175.800 -0.381 0.000 1.132 299 F CA 2.607 60.347 58.000 -0.434 0.000 1.191 299 F CB -1.455 37.017 39.000 -0.882 0.000 0.963 299 F HN 0.206 nan 8.300 nan 0.000 0.481 300 P HA -0.138 nan 4.420 nan 0.000 0.215 300 P C 1.969 179.370 177.300 0.169 0.000 1.153 300 P CA 1.424 64.520 63.100 -0.007 0.000 0.853 300 P CB -0.128 31.608 31.700 0.061 0.000 0.788 301 V N -0.146 119.815 119.914 0.080 0.000 2.255 301 V HA -0.212 3.908 4.120 0.001 0.000 0.247 301 V C 2.526 178.692 176.094 0.119 0.000 1.051 301 V CA 1.954 64.303 62.300 0.083 0.000 1.018 301 V CB -1.214 30.625 31.823 0.025 0.000 0.641 301 V HN -0.060 nan 8.190 nan 0.000 0.445 302 V N -0.818 119.162 119.914 0.111 0.000 2.490 302 V HA -0.264 3.857 4.120 0.001 0.000 0.250 302 V C 2.075 178.391 176.094 0.369 0.000 1.061 302 V CA 2.256 64.648 62.300 0.153 0.000 1.064 302 V CB -0.822 31.015 31.823 0.022 0.000 0.670 302 V HN 0.585 nan 8.190 nan 0.000 0.461 303 F N -0.243 119.914 119.950 0.346 0.000 2.146 303 F HA -0.128 4.399 4.527 0.001 0.000 0.298 303 F C 2.177 178.087 175.800 0.183 0.000 1.096 303 F CA 1.486 59.644 58.000 0.263 0.000 1.275 303 F CB 0.025 39.117 39.000 0.152 0.000 1.008 303 F HN 0.033 nan 8.300 nan 0.000 0.480 304 L N 0.181 121.520 121.223 0.193 0.000 2.027 304 L HA -0.187 4.153 4.340 0.001 0.000 0.206 304 L C 2.248 179.131 176.870 0.022 0.000 1.074 304 L CA 1.524 56.412 54.840 0.081 0.000 0.745 304 L CB -0.715 41.430 42.059 0.144 0.000 0.898 304 L HN 0.258 nan 8.230 nan 0.000 0.433 305 L N -0.048 121.209 121.223 0.057 0.000 2.017 305 L HA -0.211 4.129 4.340 0.001 0.000 0.208 305 L C 2.885 179.778 176.870 0.039 0.000 1.073 305 L CA 1.491 56.355 54.840 0.041 0.000 0.745 305 L CB -0.934 41.151 42.059 0.043 0.000 0.894 305 L HN 0.324 nan 8.230 nan 0.000 0.432 306 A N 0.183 123.036 122.820 0.055 0.000 1.940 306 A HA -0.257 4.063 4.320 0.001 0.000 0.219 306 A C 1.970 179.563 177.584 0.016 0.000 1.176 306 A CA 2.308 54.387 52.037 0.070 0.000 0.631 306 A CB -0.748 18.347 19.000 0.158 0.000 0.814 306 A HN 0.479 nan 8.150 nan 0.000 0.446 307 N N -0.422 118.209 118.700 -0.114 0.000 2.142 307 N HA -0.027 4.714 4.740 0.001 0.000 0.186 307 N C 1.529 177.070 175.510 0.051 0.000 1.023 307 N CA 1.362 54.354 53.050 -0.097 0.000 0.852 307 N CB -0.297 38.032 38.487 -0.262 0.000 0.998 307 N HN 0.525 nan 8.380 nan 0.000 0.424 308 I N 0.625 121.221 120.570 0.043 0.000 2.179 308 I HA -0.261 3.910 4.170 0.001 0.000 0.242 308 I C 1.791 177.998 176.117 0.151 0.000 1.088 308 I CA 0.996 62.346 61.300 0.083 0.000 1.357 308 I CB -0.242 37.783 38.000 0.042 0.000 1.051 308 I HN 0.159 nan 8.210 nan 0.000 0.409 309 I N 0.307 120.954 120.570 0.130 0.000 2.151 309 I HA -0.349 3.822 4.170 0.001 0.000 0.243 309 I C 2.501 178.795 176.117 0.295 0.000 1.080 309 I CA 1.621 63.032 61.300 0.185 0.000 1.339 309 I CB -0.409 37.673 38.000 0.137 0.000 1.039 309 I HN 0.229 nan 8.210 nan 0.000 0.409 310 L N 0.417 121.809 121.223 0.282 0.000 1.994 310 L HA -0.232 4.108 4.340 0.001 0.000 0.208 310 L C 2.903 180.055 176.870 0.470 0.000 1.071 310 L CA 1.538 56.619 54.840 0.403 0.000 0.745 310 L CB -0.739 41.533 42.059 0.355 0.000 0.892 310 L HN 0.275 nan 8.230 nan 0.000 0.431 311 A N -0.305 122.747 122.820 0.387 0.000 1.940 311 A HA -0.296 4.024 4.320 0.001 0.000 0.219 311 A C 2.161 179.948 177.584 0.338 0.000 1.176 311 A CA 1.738 53.980 52.037 0.343 0.000 0.631 311 A CB -0.887 18.224 19.000 0.186 0.000 0.814 311 A HN 0.429 nan 8.150 nan 0.000 0.446 312 F N 0.592 120.641 119.950 0.165 0.000 2.051 312 F HA -0.169 4.359 4.527 0.001 0.000 0.296 312 F C 2.000 177.861 175.800 0.101 0.000 1.122 312 F CA 1.948 60.015 58.000 0.113 0.000 1.201 312 F CB -0.245 38.800 39.000 0.074 0.000 0.978 312 F HN 0.138 nan 8.300 nan 0.000 0.472 313 L N -1.002 120.315 121.223 0.157 0.000 2.079 313 L HA -0.254 4.086 4.340 0.001 0.000 0.210 313 L C 2.268 179.003 176.870 -0.224 0.000 1.081 313 L CA 1.475 56.287 54.840 -0.046 0.000 0.752 313 L CB -0.776 41.333 42.059 0.084 0.000 0.896 313 L HN 0.200 nan 8.230 nan 0.000 0.433 314 F N -2.009 117.816 119.950 -0.209 0.000 2.619 314 F HA 0.109 4.636 4.527 0.000 0.000 0.293 314 F C 0.880 176.208 175.800 -0.787 0.000 1.119 314 F CA 0.068 57.767 58.000 -0.502 0.000 1.445 314 F CB 0.318 38.919 39.000 -0.666 0.000 1.119 314 F HN -0.163 nan 8.300 nan 0.000 0.573 315 F N 0.000 119.880 119.950 -0.116 0.000 2.286 315 F HA 0.000 4.527 4.527 0.001 0.000 0.279 315 F CA 0.000 57.900 58.000 -0.167 0.000 1.383 315 F CB 0.000 38.876 39.000 -0.206 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574