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 2qj6_1_B DATA FIRST_RESID 16 DATA SEQUENCE GYTSINGKHF YFNTDGIMQI GVFKGPNGFE YFAPANTDAN NIEGQAILYQ DATA SEQUENCE NKFLTLNGKK YYFGSDSKAV TGLRTIDGKK YYFNTNTAVA VTGWQTINGK DATA SEQUENCE KYYFNTNTSI ASTGYTIISG KHFYFNTDGI MQIGVFKGPD GFEYFAPANT DATA SEQUENCE DANNIEGQAI RYQNRFLYLH DNIYYFGNNS KAATGWVTID GNRYYFEPNT DATA SEQUENCE AMGANGYKTI DNKNFYFRNG LPQIGVFKGS NGFEYFAPAN TDANNIEGQA DATA SEQUENCE IRYQNRFLHL LGKIYYFGNN SKAVTGWQTI NGKVYYFMPD TAMAAAGGLF DATA SEQUENCE EIDGVIYFFG VDGVKAP 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 16 G C 0.000 174.486 174.900 -0.690 0.000 0.946 16 G CA 0.000 44.642 45.100 -0.763 0.000 0.502 17 Y N 3.102 123.207 120.300 -0.325 0.000 2.518 17 Y HA 0.474 5.029 4.550 0.009 0.000 0.337 17 Y C -0.036 175.941 175.900 0.128 0.000 1.261 17 Y CA 0.508 58.711 58.100 0.172 0.000 1.856 17 Y CB -0.273 38.359 38.460 0.287 0.000 1.798 17 Y HN 0.148 nan 8.280 nan 0.000 0.440 18 T N 2.883 117.515 114.554 0.129 0.000 2.842 18 T HA 0.169 4.525 4.350 0.009 0.000 0.308 18 T C -0.349 174.446 174.700 0.159 0.000 1.041 18 T CA -0.793 61.379 62.100 0.120 0.000 0.964 18 T CB 0.345 69.226 68.868 0.023 0.000 0.972 18 T HN 0.534 nan 8.240 nan 0.000 0.460 19 S N 3.867 119.641 115.700 0.124 0.000 2.505 19 S HA 0.594 5.069 4.470 0.009 0.000 0.276 19 S C -0.125 174.546 174.600 0.118 0.000 1.274 19 S CA -0.720 57.551 58.200 0.118 0.000 1.053 19 S CB -0.067 63.114 63.200 -0.031 0.000 0.919 19 S HN 0.622 nan 8.310 nan 0.000 0.490 20 I N 2.468 123.187 120.570 0.248 0.000 2.468 20 I HA 0.363 4.538 4.170 0.009 0.000 0.285 20 I C -0.659 175.522 176.117 0.107 0.000 1.039 20 I CA -0.775 60.520 61.300 -0.008 0.000 1.074 20 I CB 1.403 39.136 38.000 -0.445 0.000 1.228 20 I HN 0.705 nan 8.210 nan 0.000 0.436 21 N N 4.219 122.945 118.700 0.043 0.000 2.783 21 N HA -0.151 4.595 4.740 0.009 0.000 0.247 21 N C 0.631 176.197 175.510 0.092 0.000 1.089 21 N CA 1.250 54.339 53.050 0.065 0.000 0.690 21 N CB -1.186 37.346 38.487 0.074 0.000 0.991 21 N HN 1.172 nan 8.380 nan 0.000 0.552 22 G N -1.453 107.379 108.800 0.055 0.000 2.221 22 G HA2 -0.377 3.589 3.960 0.009 0.000 0.265 22 G HA3 -0.377 3.589 3.960 0.009 0.000 0.265 22 G C 0.300 175.197 174.900 -0.006 0.000 1.041 22 G CA 1.112 46.220 45.100 0.013 0.000 0.807 22 G HN 0.654 nan 8.290 nan 0.000 0.502 23 K N -1.762 118.644 120.400 0.008 0.000 1.841 23 K HA 0.689 5.015 4.320 0.009 0.000 0.259 23 K C -0.538 175.875 176.600 -0.311 0.000 0.999 23 K CA -0.946 55.299 56.287 -0.070 0.000 1.053 23 K CB 0.949 33.407 32.500 -0.071 0.000 2.249 23 K HN 0.211 nan 8.250 nan 0.000 0.894 24 H N 0.132 119.141 119.070 -0.102 0.000 2.651 24 H HA 0.285 4.847 4.556 0.009 0.000 0.252 24 H C -1.601 173.731 175.328 0.006 0.000 1.365 24 H CA -0.308 55.712 56.048 -0.047 0.000 1.539 24 H CB 0.007 29.702 29.762 -0.112 0.000 1.621 24 H HN 0.168 nan 8.280 nan 0.000 0.526 25 F N 1.963 122.002 119.950 0.149 0.000 2.413 25 F HA 0.184 4.716 4.527 0.009 0.000 0.359 25 F C -0.056 175.853 175.800 0.180 0.000 1.122 25 F CA -0.416 57.691 58.000 0.178 0.000 1.160 25 F CB 0.251 39.455 39.000 0.339 0.000 1.146 25 F HN 0.420 nan 8.300 nan 0.000 0.514 26 Y N 4.095 124.346 120.300 -0.081 0.000 2.341 26 Y HA 0.595 5.151 4.550 0.009 0.000 0.337 26 Y C -1.304 174.365 175.900 -0.384 0.000 1.014 26 Y CA -1.042 56.962 58.100 -0.159 0.000 1.111 26 Y CB 0.755 38.978 38.460 -0.395 0.000 1.194 26 Y HN 0.405 nan 8.280 nan 0.000 0.462 27 F N 4.003 123.693 119.950 -0.434 0.000 2.563 27 F HA 0.355 4.887 4.527 0.009 0.000 0.316 27 F C -0.018 175.598 175.800 -0.308 0.000 1.076 27 F CA -1.116 56.721 58.000 -0.270 0.000 0.921 27 F CB 1.297 40.186 39.000 -0.185 0.000 1.209 27 F HN 0.606 nan 8.300 nan 0.000 0.462 28 N N -0.808 117.888 118.700 -0.006 0.000 2.381 28 N HA 0.175 4.920 4.740 0.009 0.000 0.289 28 N C 0.730 176.246 175.510 0.009 0.000 1.288 28 N CA -0.156 52.892 53.050 -0.003 0.000 0.960 28 N CB -0.672 37.816 38.487 0.002 0.000 1.116 28 N HN 0.513 nan 8.380 nan 0.000 0.557 29 T N -0.691 113.875 114.554 0.020 0.000 2.788 29 T HA -0.148 4.207 4.350 0.009 0.000 0.268 29 T C 0.732 175.437 174.700 0.008 0.000 1.044 29 T CA 1.692 63.800 62.100 0.014 0.000 1.139 29 T CB -0.529 68.354 68.868 0.025 0.000 0.867 29 T HN 0.750 nan 8.240 nan 0.000 0.454 30 D N 0.614 121.024 120.400 0.018 0.000 2.350 30 D HA 0.177 4.823 4.640 0.009 0.000 0.213 30 D C 1.173 177.491 176.300 0.029 0.000 1.031 30 D CA 0.579 54.589 54.000 0.016 0.000 0.861 30 D CB -0.244 40.567 40.800 0.018 0.000 0.926 30 D HN 0.462 nan 8.370 nan 0.000 0.520 31 G N 1.104 109.942 108.800 0.063 0.000 2.638 31 G HA2 -0.166 3.799 3.960 0.009 0.000 0.269 31 G HA3 -0.166 3.799 3.960 0.009 0.000 0.269 31 G C -0.365 174.750 174.900 0.357 0.000 1.141 31 G CA -0.217 44.974 45.100 0.152 0.000 1.081 31 G HN 0.379 nan 8.290 nan 0.000 0.527 32 I N 0.464 121.187 120.570 0.254 0.000 2.498 32 I HA 0.432 4.607 4.170 0.009 0.000 0.290 32 I C 0.813 176.766 176.117 -0.272 0.000 1.032 32 I CA -1.355 60.004 61.300 0.099 0.000 1.073 32 I CB 1.796 39.806 38.000 0.018 0.000 1.251 32 I HN 0.331 nan 8.210 nan 0.000 0.426 33 M N 5.460 124.719 119.600 -0.569 0.000 2.216 33 M HA -0.089 4.396 4.480 0.009 0.000 0.328 33 M C -0.515 175.460 176.300 -0.542 0.000 1.062 33 M CA 1.262 56.058 55.300 -0.841 0.000 1.012 33 M CB 0.106 32.393 32.600 -0.522 0.000 1.622 33 M HN 0.386 nan 8.290 nan 0.000 0.448 34 Q N 3.994 123.413 119.800 -0.635 0.000 2.377 34 Q HA 0.634 4.979 4.340 0.009 0.000 0.271 34 Q C -1.502 174.241 176.000 -0.429 0.000 1.077 34 Q CA -0.574 54.854 55.803 -0.626 0.000 0.820 34 Q CB 2.038 29.996 28.738 -1.300 0.000 1.347 34 Q HN 0.695 nan 8.270 nan 0.000 0.444 35 I N 0.596 121.172 120.570 0.009 0.000 2.478 35 I HA 0.723 4.898 4.170 0.009 0.000 0.287 35 I C 0.542 176.775 176.117 0.194 0.000 1.042 35 I CA -0.067 61.263 61.300 0.050 0.000 1.067 35 I CB 1.986 39.963 38.000 -0.039 0.000 1.233 35 I HN 0.797 nan 8.210 nan 0.000 0.431 36 G N 4.008 112.841 108.800 0.054 0.000 2.286 36 G HA2 0.168 4.133 3.960 0.009 0.000 0.118 36 G HA3 0.168 4.133 3.960 0.009 0.000 0.118 36 G C -1.614 173.220 174.900 -0.111 0.000 1.267 36 G CA -0.583 44.437 45.100 -0.133 0.000 1.171 36 G HN 0.377 nan 8.290 nan 0.000 0.465 37 V N 1.716 121.374 119.914 -0.427 0.000 2.376 37 V HA 0.734 4.859 4.120 0.009 0.000 0.287 37 V C -0.984 174.925 176.094 -0.307 0.000 1.015 37 V CA -0.343 61.883 62.300 -0.123 0.000 0.834 37 V CB 0.585 32.471 31.823 0.105 0.000 1.001 37 V HN 0.522 nan 8.190 nan 0.000 0.428 38 F N 2.138 122.125 119.950 0.061 0.000 2.598 38 F HA 0.581 5.114 4.527 0.009 0.000 0.327 38 F C 0.353 175.515 175.800 -1.063 0.000 1.057 38 F CA -1.113 56.519 58.000 -0.613 0.000 0.957 38 F CB 1.546 39.819 39.000 -1.212 0.000 1.278 38 F HN 0.235 nan 8.300 nan 0.000 0.484 39 K N 0.374 120.083 120.400 -1.152 0.000 2.202 39 K HA 0.635 4.961 4.320 0.009 0.000 0.264 39 K C -0.113 176.453 176.600 -0.056 0.000 1.010 39 K CA -0.013 55.768 56.287 -0.844 0.000 0.940 39 K CB 0.677 32.865 32.500 -0.520 0.000 0.983 39 K HN 0.891 nan 8.250 nan 0.000 0.475 40 G N 1.685 110.352 108.800 -0.221 0.000 2.782 40 G HA2 0.297 4.262 3.960 0.009 0.000 0.304 40 G HA3 0.297 4.262 3.960 0.009 0.000 0.304 40 G C -2.310 172.393 174.900 -0.328 0.000 1.315 40 G CA -0.838 44.007 45.100 -0.425 0.000 0.791 40 G HN 0.471 nan 8.290 nan 0.000 0.519 41 P HA -0.037 nan 4.420 nan 0.000 0.221 41 P C 0.844 178.038 177.300 -0.175 0.000 1.150 41 P CA 0.948 63.928 63.100 -0.199 0.000 0.800 41 P CB 0.298 31.902 31.700 -0.161 0.000 0.787 42 N N -0.613 117.945 118.700 -0.237 0.000 2.368 42 N HA 0.144 4.889 4.740 0.009 0.000 0.178 42 N C 1.278 176.708 175.510 -0.134 0.000 1.021 42 N CA 1.193 54.150 53.050 -0.155 0.000 0.875 42 N CB 0.503 38.907 38.487 -0.138 0.000 1.020 42 N HN 0.206 nan 8.380 nan 0.000 0.433 43 G N 0.459 109.156 108.800 -0.172 0.000 2.356 43 G HA2 0.123 4.088 3.960 0.009 0.000 0.266 43 G HA3 0.123 4.088 3.960 0.009 0.000 0.266 43 G C -1.845 172.992 174.900 -0.105 0.000 1.312 43 G CA -0.916 44.127 45.100 -0.095 0.000 0.922 43 G HN 0.008 nan 8.290 nan 0.000 0.480 44 F N 2.340 122.200 119.950 -0.151 0.000 2.467 44 F HA 0.529 5.062 4.527 0.009 0.000 0.362 44 F C 0.886 176.619 175.800 -0.110 0.000 1.090 44 F CA 0.429 58.348 58.000 -0.135 0.000 1.202 44 F CB 1.204 40.046 39.000 -0.264 0.000 1.113 44 F HN 0.270 nan 8.300 nan 0.000 0.541 45 E N 2.624 122.822 120.200 -0.003 0.000 2.266 45 E HA 0.125 4.480 4.350 0.009 0.000 0.268 45 E C -1.605 174.890 176.600 -0.176 0.000 0.879 45 E CA -1.171 55.171 56.400 -0.097 0.000 0.762 45 E CB 2.131 31.735 29.700 -0.159 0.000 1.199 45 E HN 0.424 nan 8.360 nan 0.000 0.422 46 Y N 2.246 122.368 120.300 -0.297 0.000 2.480 46 Y HA 0.120 4.676 4.550 0.009 0.000 0.341 46 Y C -0.608 175.143 175.900 -0.248 0.000 1.031 46 Y CA -0.605 57.352 58.100 -0.239 0.000 1.295 46 Y CB -0.008 38.288 38.460 -0.275 0.000 1.162 46 Y HN 0.447 nan 8.280 nan 0.000 0.523 47 F N 5.811 125.458 119.950 -0.506 0.000 2.678 47 F HA 0.291 4.823 4.527 0.009 0.000 0.358 47 F C 1.067 176.423 175.800 -0.739 0.000 1.256 47 F CA -0.136 57.576 58.000 -0.480 0.000 1.278 47 F CB -0.738 38.095 39.000 -0.278 0.000 1.681 47 F HN 0.651 nan 8.300 nan 0.000 0.661 48 A N 3.842 126.306 122.820 -0.594 0.000 2.520 48 A HA 0.303 4.628 4.320 0.009 0.000 0.245 48 A C -2.052 175.411 177.584 -0.202 0.000 1.072 48 A CA -1.166 50.597 52.037 -0.457 0.000 0.761 48 A CB -0.244 18.711 19.000 -0.075 0.000 1.004 48 A HN 0.284 nan 8.150 nan 0.000 0.499 49 P HA 0.314 nan 4.420 nan 0.000 0.000 49 P C -0.389 176.898 177.300 -0.021 0.000 0.000 49 P CA 0.001 63.068 63.100 -0.055 0.000 0.000 49 P CB 0.527 32.218 31.700 -0.014 0.000 0.000 50 A N 0.717 123.530 122.820 -0.012 0.000 2.271 50 A HA 0.435 4.760 4.320 0.009 0.000 0.317 50 A C -0.228 177.359 177.584 0.005 0.000 1.245 50 A CA -0.533 51.502 52.037 -0.004 0.000 0.857 50 A CB -0.108 18.888 19.000 -0.007 0.000 1.175 50 A HN 0.497 nan 8.150 nan 0.000 0.512 51 N N 0.548 119.253 118.700 0.009 0.000 2.518 51 N HA 0.631 5.376 4.740 0.009 0.000 0.284 51 N C -0.116 175.406 175.510 0.020 0.000 1.230 51 N CA -0.603 52.453 53.050 0.010 0.000 0.941 51 N CB 1.913 40.405 38.487 0.007 0.000 1.219 51 N HN 0.556 nan 8.380 nan 0.000 0.560 52 T N -1.092 113.475 114.554 0.021 0.000 3.525 52 T HA 0.055 4.411 4.350 0.009 0.000 0.286 52 T C -1.184 173.527 174.700 0.018 0.000 0.944 52 T CA 0.204 62.325 62.100 0.035 0.000 1.063 52 T CB 0.407 69.319 68.868 0.073 0.000 1.179 52 T HN 0.550 nan 8.240 nan 0.000 0.493 53 D N 0.068 120.476 120.400 0.013 0.000 2.890 53 D HA 0.571 5.217 4.640 0.009 0.000 0.233 53 D C -0.284 176.017 176.300 0.003 0.000 1.306 53 D CA 0.370 54.371 54.000 0.003 0.000 0.929 53 D CB 1.363 42.163 40.800 -0.001 0.000 1.512 53 D HN 0.454 nan 8.370 nan 0.000 0.568 54 A N 3.890 126.710 122.820 0.000 0.000 2.745 54 A HA -0.293 4.033 4.320 0.009 0.000 0.296 54 A C 0.396 177.983 177.584 0.006 0.000 1.500 54 A CA 1.124 53.163 52.037 0.003 0.000 0.766 54 A CB -2.427 16.576 19.000 0.004 0.000 1.030 54 A HN 0.987 nan 8.150 nan 0.000 0.489 55 N N -1.271 117.432 118.700 0.005 0.000 2.708 55 N HA -0.199 4.547 4.740 0.009 0.000 0.255 55 N C -0.206 175.309 175.510 0.008 0.000 1.046 55 N CA 1.107 54.161 53.050 0.006 0.000 0.715 55 N CB -1.406 37.084 38.487 0.006 0.000 0.895 55 N HN 1.212 nan 8.380 nan 0.000 0.545 56 N N 0.960 119.664 118.700 0.006 0.000 2.503 56 N HA 0.258 5.004 4.740 0.009 0.000 0.267 56 N C 0.598 176.108 175.510 0.001 0.000 1.214 56 N CA -0.557 52.496 53.050 0.006 0.000 0.959 56 N CB 1.163 39.650 38.487 0.000 0.000 1.142 56 N HN 0.501 nan 8.380 nan 0.000 0.455 57 I N -2.466 118.106 120.570 0.003 0.000 3.211 57 I HA 0.260 4.435 4.170 0.009 0.000 0.297 57 I C 0.535 176.638 176.117 -0.024 0.000 1.095 57 I CA -0.701 60.596 61.300 -0.006 0.000 1.239 57 I CB 0.346 38.344 38.000 -0.002 0.000 1.455 57 I HN 0.384 nan 8.210 nan 0.000 0.630 58 E N 2.086 122.265 120.200 -0.036 0.000 2.180 58 E HA 0.271 4.626 4.350 0.009 0.000 0.283 58 E C 0.455 177.010 176.600 -0.076 0.000 1.061 58 E CA 0.576 56.944 56.400 -0.052 0.000 0.861 58 E CB 0.721 30.392 29.700 -0.047 0.000 1.056 58 E HN 0.927 nan 8.360 nan 0.000 0.407 59 G N 4.107 112.871 108.800 -0.061 0.000 2.203 59 G HA2 -0.253 3.713 3.960 0.009 0.000 0.231 59 G HA3 -0.253 3.713 3.960 0.009 0.000 0.231 59 G C 0.065 175.046 174.900 0.136 0.000 1.058 59 G CA 0.406 45.506 45.100 -0.001 0.000 0.781 59 G HN 0.518 nan 8.290 nan 0.000 0.496 60 Q N -0.446 119.358 119.800 0.007 0.000 2.345 60 Q HA 0.770 5.115 4.340 0.009 0.000 0.268 60 Q C -0.340 175.455 176.000 -0.340 0.000 1.054 60 Q CA -0.315 55.457 55.803 -0.051 0.000 0.835 60 Q CB 1.824 30.582 28.738 0.033 0.000 1.339 60 Q HN 1.010 nan 8.270 nan 0.000 0.447 61 A N 4.120 126.474 122.820 -0.776 0.000 2.304 61 A HA 0.581 4.906 4.320 0.009 0.000 0.314 61 A C -0.074 177.228 177.584 -0.471 0.000 1.187 61 A CA -0.519 51.098 52.037 -0.699 0.000 0.810 61 A CB 0.252 18.713 19.000 -0.898 0.000 1.183 61 A HN 0.851 nan 8.150 nan 0.000 0.487 62 I N -0.279 120.179 120.570 -0.188 0.000 3.557 62 I HA 0.437 4.612 4.170 0.009 0.000 0.259 62 I C -0.536 175.569 176.117 -0.019 0.000 1.108 62 I CA -0.158 61.105 61.300 -0.062 0.000 1.536 62 I CB 0.150 38.143 38.000 -0.012 0.000 1.727 62 I HN 0.362 nan 8.210 nan 0.000 0.408 63 L N 1.176 122.400 121.223 0.002 0.000 2.406 63 L HA 0.458 4.804 4.340 0.009 0.000 0.272 63 L C -1.779 175.121 176.870 0.049 0.000 0.980 63 L CA -0.554 54.294 54.840 0.013 0.000 0.831 63 L CB 2.483 44.535 42.059 -0.011 0.000 1.253 63 L HN 0.245 nan 8.230 nan 0.000 0.406 64 Y N 3.218 123.447 120.300 -0.118 0.000 2.662 64 Y HA 0.283 4.839 4.550 0.009 0.000 0.358 64 Y C -0.393 175.388 175.900 -0.197 0.000 1.041 64 Y CA -0.486 57.487 58.100 -0.212 0.000 1.184 64 Y CB 0.970 39.209 38.460 -0.367 0.000 1.114 64 Y HN 0.489 nan 8.280 nan 0.000 0.650 65 Q N 4.170 123.842 119.800 -0.215 0.000 2.441 65 Q HA 0.272 4.617 4.340 0.009 0.000 0.234 65 Q C -0.301 175.606 176.000 -0.154 0.000 1.078 65 Q CA -0.260 55.468 55.803 -0.124 0.000 0.907 65 Q CB 0.173 28.857 28.738 -0.090 0.000 1.269 65 Q HN 0.740 nan 8.270 nan 0.000 0.502 66 N N 1.691 120.338 118.700 -0.087 0.000 2.814 66 N HA -0.133 4.612 4.740 0.009 0.000 0.247 66 N C -0.676 174.783 175.510 -0.084 0.000 1.089 66 N CA 0.297 53.304 53.050 -0.072 0.000 0.682 66 N CB -0.192 38.260 38.487 -0.059 0.000 0.970 66 N HN 0.406 nan 8.380 nan 0.000 0.554 67 K N -0.066 120.264 120.400 -0.116 0.000 1.884 67 K HA 0.613 4.938 4.320 0.009 0.000 0.250 67 K C -0.827 175.892 176.600 0.198 0.000 1.009 67 K CA -0.292 55.960 56.287 -0.058 0.000 0.925 67 K CB 0.425 32.697 32.500 -0.379 0.000 1.839 67 K HN 0.052 nan 8.250 nan 0.000 0.735 68 F N 0.963 120.990 119.950 0.129 0.000 2.557 68 F HA 0.412 4.944 4.527 0.009 0.000 0.316 68 F C -1.146 174.757 175.800 0.172 0.000 1.141 68 F CA -0.978 57.162 58.000 0.234 0.000 0.922 68 F CB 1.282 40.374 39.000 0.154 0.000 1.194 68 F HN 0.142 nan 8.300 nan 0.000 0.443 69 L N 3.760 125.139 121.223 0.259 0.000 2.330 69 L HA 0.803 5.148 4.340 0.009 0.000 0.271 69 L C -0.678 176.130 176.870 -0.103 0.000 1.013 69 L CA -0.121 54.728 54.840 0.015 0.000 0.816 69 L CB 2.177 44.081 42.059 -0.259 0.000 1.287 69 L HN 0.605 nan 8.230 nan 0.000 0.435 70 T N 4.404 118.849 114.554 -0.181 0.000 2.952 70 T HA 0.583 4.938 4.350 0.009 0.000 0.305 70 T C -1.733 172.842 174.700 -0.209 0.000 1.064 70 T CA -0.487 61.463 62.100 -0.251 0.000 1.008 70 T CB 0.680 69.465 68.868 -0.139 0.000 1.078 70 T HN 0.373 nan 8.240 nan 0.000 0.459 71 L N 5.811 126.906 121.223 -0.212 0.000 2.470 71 L HA 0.440 4.785 4.340 0.009 0.000 0.253 71 L C 0.282 177.103 176.870 -0.080 0.000 1.163 71 L CA -0.203 54.572 54.840 -0.108 0.000 0.932 71 L CB 0.370 42.393 42.059 -0.059 0.000 1.213 71 L HN 0.870 nan 8.230 nan 0.000 0.485 72 N N 2.697 121.362 118.700 -0.058 0.000 2.693 72 N HA -0.230 4.516 4.740 0.009 0.000 0.249 72 N C 1.076 176.564 175.510 -0.036 0.000 1.119 72 N CA 1.264 54.294 53.050 -0.033 0.000 0.717 72 N CB -0.944 37.536 38.487 -0.012 0.000 1.071 72 N HN 0.934 nan 8.380 nan 0.000 0.555 73 G N -1.621 107.143 108.800 -0.060 0.000 3.709 73 G HA2 -0.178 3.788 3.960 0.009 0.000 0.196 73 G HA3 -0.178 3.788 3.960 0.009 0.000 0.196 73 G C -0.230 174.631 174.900 -0.066 0.000 1.177 73 G CA -0.071 45.003 45.100 -0.043 0.000 0.906 73 G HN 0.356 nan 8.290 nan 0.000 0.416 74 K N 1.234 121.560 120.400 -0.124 0.000 2.185 74 K HA 0.657 4.982 4.320 0.009 0.000 0.271 74 K C -0.220 176.016 176.600 -0.605 0.000 1.013 74 K CA 0.140 56.293 56.287 -0.224 0.000 0.943 74 K CB 1.138 33.534 32.500 -0.172 0.000 0.998 74 K HN 0.223 nan 8.250 nan 0.000 0.468 75 K N 1.309 121.128 120.400 -0.969 0.000 2.480 75 K HA 0.521 4.846 4.320 0.009 0.000 0.258 75 K C -1.504 173.818 176.600 -2.131 0.000 0.990 75 K CA -0.996 54.532 56.287 -1.265 0.000 0.857 75 K CB 1.771 34.041 32.500 -0.383 0.000 1.384 75 K HN 0.495 nan 8.250 nan 0.000 0.446 76 Y N -1.807 118.030 120.300 -0.771 0.000 2.662 76 Y HA 0.337 4.892 4.550 0.009 0.000 0.334 76 Y C -1.593 173.817 175.900 -0.817 0.000 1.185 76 Y CA -1.354 56.273 58.100 -0.790 0.000 1.074 76 Y CB 0.160 38.195 38.460 -0.709 0.000 1.330 76 Y HN 0.490 nan 8.280 nan 0.000 0.458 77 Y N 1.881 121.743 120.300 -0.730 0.000 2.361 77 Y HA 0.758 5.313 4.550 0.009 0.000 0.332 77 Y C -1.645 173.956 175.900 -0.499 0.000 1.101 77 Y CA -2.342 55.203 58.100 -0.926 0.000 1.137 77 Y CB 0.846 38.890 38.460 -0.694 0.000 1.207 77 Y HN 0.547 nan 8.280 nan 0.000 0.463 78 F N 3.078 122.512 119.950 -0.860 0.000 2.492 78 F HA 0.692 5.224 4.527 0.009 0.000 0.327 78 F C 0.758 176.066 175.800 -0.820 0.000 1.079 78 F CA -0.202 57.429 58.000 -0.615 0.000 0.967 78 F CB 1.853 40.704 39.000 -0.247 0.000 1.169 78 F HN 0.635 nan 8.300 nan 0.000 0.472 79 G N 0.207 108.786 108.800 -0.368 0.000 2.857 79 G HA2 0.380 4.345 3.960 0.009 0.000 0.217 79 G HA3 0.380 4.345 3.960 0.009 0.000 0.217 79 G C 0.558 175.377 174.900 -0.135 0.000 1.357 79 G CA 0.038 44.952 45.100 -0.310 0.000 1.033 79 G HN 0.615 nan 8.290 nan 0.000 0.571 80 S N -0.635 115.010 115.700 -0.091 0.000 2.338 80 S HA -0.058 4.417 4.470 0.009 0.000 0.218 80 S C 0.868 175.447 174.600 -0.034 0.000 1.032 80 S CA 0.907 59.078 58.200 -0.048 0.000 0.999 80 S CB -0.409 62.772 63.200 -0.031 0.000 0.905 80 S HN 0.498 nan 8.310 nan 0.000 0.439 81 D N 1.782 122.160 120.400 -0.036 0.000 2.434 81 D HA 0.174 4.819 4.640 0.009 0.000 0.252 81 D C 0.392 176.690 176.300 -0.004 0.000 1.185 81 D CA 0.110 54.096 54.000 -0.023 0.000 0.886 81 D CB 1.016 41.798 40.800 -0.031 0.000 1.148 81 D HN 0.302 nan 8.370 nan 0.000 0.483 82 S N 2.960 118.668 115.700 0.014 0.000 2.520 82 S HA -0.124 4.352 4.470 0.009 0.000 0.249 82 S C 0.874 175.551 174.600 0.128 0.000 0.983 82 S CA 0.700 58.932 58.200 0.053 0.000 0.958 82 S CB 0.129 63.345 63.200 0.027 0.000 0.750 82 S HN 0.405 nan 8.310 nan 0.000 0.527 83 K N 1.682 122.124 120.400 0.069 0.000 2.138 83 K HA 0.404 4.729 4.320 0.009 0.000 0.251 83 K C 0.143 176.752 176.600 0.016 0.000 1.015 83 K CA -0.229 56.092 56.287 0.057 0.000 0.917 83 K CB 0.212 32.699 32.500 -0.022 0.000 1.021 83 K HN 0.106 nan 8.250 nan 0.000 0.485 84 A N 1.883 124.654 122.820 -0.082 0.000 2.489 84 A HA 0.188 4.513 4.320 0.009 0.000 0.289 84 A C 0.137 177.391 177.584 -0.550 0.000 1.216 84 A CA -0.350 51.350 52.037 -0.561 0.000 0.883 84 A CB -0.614 18.137 19.000 -0.415 0.000 1.110 84 A HN 0.342 nan 8.150 nan 0.000 0.523 85 V N 3.788 123.305 119.914 -0.662 0.000 2.583 85 V HA 0.560 4.685 4.120 0.009 0.000 0.287 85 V C 0.790 176.620 176.094 -0.439 0.000 1.051 85 V CA 0.480 62.519 62.300 -0.436 0.000 1.010 85 V CB 1.092 32.699 31.823 -0.360 0.000 0.988 85 V HN 1.054 nan 8.190 nan 0.000 0.478 86 T N 0.641 115.015 114.554 -0.300 0.000 2.841 86 T HA 0.916 5.271 4.350 0.009 0.000 0.296 86 T C -0.109 174.461 174.700 -0.217 0.000 1.166 86 T CA -0.152 61.781 62.100 -0.278 0.000 1.007 86 T CB 1.873 70.564 68.868 -0.296 0.000 1.253 86 T HN 1.770 nan 8.240 nan 0.000 0.511 87 G N -0.115 108.508 108.800 -0.294 0.000 2.373 87 G HA2 0.194 4.159 3.960 0.009 0.000 0.634 87 G HA3 0.194 4.159 3.960 0.009 0.000 0.634 87 G C -1.422 173.432 174.900 -0.077 0.000 1.267 87 G CA -0.616 44.348 45.100 -0.226 0.000 1.008 87 G HN 1.140 nan 8.290 nan 0.000 0.497 88 L N 1.067 122.427 121.223 0.229 0.000 2.313 88 L HA 0.722 5.067 4.340 0.009 0.000 0.282 88 L C 0.896 177.876 176.870 0.183 0.000 1.092 88 L CA -0.587 54.476 54.840 0.373 0.000 0.831 88 L CB 0.126 42.364 42.059 0.298 0.000 1.159 88 L HN 0.708 nan 8.230 nan 0.000 0.442 89 R N 2.784 123.405 120.500 0.201 0.000 2.950 89 R HA 0.714 5.059 4.340 0.009 0.000 0.253 89 R C -1.017 175.384 176.300 0.169 0.000 1.168 89 R CA -1.045 55.156 56.100 0.168 0.000 1.014 89 R CB 1.542 31.960 30.300 0.197 0.000 1.228 89 R HN 0.371 nan 8.270 nan 0.000 0.487 90 T N 1.359 116.005 114.554 0.155 0.000 3.523 90 T HA 0.261 4.616 4.350 0.009 0.000 0.265 90 T C -0.855 173.922 174.700 0.130 0.000 0.986 90 T CA -0.531 61.649 62.100 0.133 0.000 1.616 90 T CB -0.123 68.795 68.868 0.083 0.000 0.803 90 T HN 0.265 nan 8.240 nan 0.000 0.603 91 I N 2.184 122.849 120.570 0.157 0.000 2.371 91 I HA 0.304 4.479 4.170 0.009 0.000 0.290 91 I C 0.678 176.845 176.117 0.083 0.000 1.028 91 I CA 0.048 61.416 61.300 0.113 0.000 1.345 91 I CB 0.295 38.325 38.000 0.050 0.000 1.407 91 I HN 0.410 nan 8.210 nan 0.000 0.501 92 D N 5.068 125.511 120.400 0.072 0.000 2.911 92 D HA -0.217 4.428 4.640 0.009 0.000 0.227 92 D C 1.145 177.476 176.300 0.052 0.000 1.164 92 D CA 1.402 55.435 54.000 0.055 0.000 0.782 92 D CB -1.132 39.693 40.800 0.042 0.000 1.094 92 D HN 1.207 nan 8.370 nan 0.000 0.425 93 G N -0.839 107.996 108.800 0.058 0.000 2.141 93 G HA2 -0.305 3.660 3.960 0.009 0.000 0.242 93 G HA3 -0.305 3.660 3.960 0.009 0.000 0.242 93 G C 0.064 174.993 174.900 0.048 0.000 0.982 93 G CA 0.390 45.517 45.100 0.046 0.000 0.662 93 G HN 0.266 nan 8.290 nan 0.000 0.527 94 K N 0.754 121.206 120.400 0.086 0.000 2.358 94 K HA 0.405 4.730 4.320 0.009 0.000 0.260 94 K C 0.151 176.843 176.600 0.153 0.000 0.956 94 K CA -0.589 55.757 56.287 0.100 0.000 0.834 94 K CB 1.634 34.254 32.500 0.199 0.000 1.102 94 K HN 0.238 nan 8.250 nan 0.000 0.431 95 K N 2.641 123.051 120.400 0.017 0.000 2.234 95 K HA 0.277 4.603 4.320 0.009 0.000 0.282 95 K C -0.723 175.844 176.600 -0.055 0.000 1.039 95 K CA -0.324 55.990 56.287 0.045 0.000 0.928 95 K CB 0.649 33.144 32.500 -0.009 0.000 1.039 95 K HN 0.380 nan 8.250 nan 0.000 0.470 96 Y N 1.206 121.556 120.300 0.085 0.000 2.477 96 Y HA 0.247 4.803 4.550 0.009 0.000 0.347 96 Y C -0.998 175.000 175.900 0.164 0.000 0.981 96 Y CA -0.832 57.335 58.100 0.111 0.000 1.033 96 Y CB 1.674 40.199 38.460 0.109 0.000 1.245 96 Y HN 0.460 nan 8.280 nan 0.000 0.455 97 Y N 4.222 124.568 120.300 0.076 0.000 2.475 97 Y HA 0.452 5.007 4.550 0.009 0.000 0.343 97 Y C -1.813 173.977 175.900 -0.183 0.000 1.068 97 Y CA -1.218 56.823 58.100 -0.099 0.000 1.307 97 Y CB 0.246 38.515 38.460 -0.318 0.000 1.097 97 Y HN 0.589 nan 8.280 nan 0.000 0.530 98 F N 2.865 122.627 119.950 -0.314 0.000 2.403 98 F HA 0.305 4.837 4.527 0.009 0.000 0.326 98 F C 0.868 176.360 175.800 -0.514 0.000 1.081 98 F CA -0.597 57.229 58.000 -0.291 0.000 1.041 98 F CB 0.665 39.599 39.000 -0.110 0.000 1.234 98 F HN 0.399 nan 8.300 nan 0.000 0.503 99 N N 1.682 120.339 118.700 -0.072 0.000 2.142 99 N HA -0.162 4.583 4.740 0.009 0.000 0.282 99 N C 1.073 176.428 175.510 -0.259 0.000 1.342 99 N CA 0.597 53.542 53.050 -0.175 0.000 0.831 99 N CB 0.847 39.311 38.487 -0.037 0.000 1.083 99 N HN 0.782 nan 8.380 nan 0.000 0.492 100 T N 2.323 116.676 114.554 -0.334 0.000 2.867 100 T HA -0.092 4.264 4.350 0.009 0.000 0.268 100 T C 1.005 175.606 174.700 -0.165 0.000 1.057 100 T CA 1.598 63.531 62.100 -0.279 0.000 1.136 100 T CB -0.110 68.624 68.868 -0.223 0.000 0.874 100 T HN 0.828 nan 8.240 nan 0.000 0.466 101 N N -0.193 118.442 118.700 -0.108 0.000 2.305 101 N HA 0.181 4.926 4.740 0.009 0.000 0.248 101 N C -0.602 174.910 175.510 0.004 0.000 1.290 101 N CA -0.479 52.547 53.050 -0.040 0.000 0.873 101 N CB 1.193 39.675 38.487 -0.008 0.000 1.261 101 N HN 0.146 nan 8.380 nan 0.000 0.504 102 T N -0.982 113.530 114.554 -0.070 0.000 2.731 102 T HA 0.493 4.849 4.350 0.009 0.000 0.300 102 T C 0.499 174.999 174.700 -0.333 0.000 1.283 102 T CA -0.298 61.753 62.100 -0.083 0.000 1.005 102 T CB 1.557 70.422 68.868 -0.006 0.000 1.420 102 T HN 0.031 nan 8.240 nan 0.000 0.503 103 A N 0.083 122.637 122.820 -0.443 0.000 2.095 103 A HA 0.456 4.781 4.320 0.009 0.000 0.212 103 A C 1.365 178.937 177.584 -0.020 0.000 1.162 103 A CA 0.478 52.221 52.037 -0.490 0.000 0.753 103 A CB -0.489 18.073 19.000 -0.729 0.000 0.840 103 A HN 0.516 nan 8.150 nan 0.000 0.468 104 V N -0.497 119.428 119.914 0.018 0.000 4.510 104 V HA 0.542 4.667 4.120 0.009 0.000 0.153 104 V C 0.834 177.069 176.094 0.235 0.000 1.194 104 V CA 0.383 62.755 62.300 0.118 0.000 1.217 104 V CB -0.498 31.361 31.823 0.062 0.000 1.157 104 V HN 0.624 nan 8.190 nan 0.000 0.363 105 A N -0.922 121.944 122.820 0.077 0.000 2.517 105 A HA 0.703 5.028 4.320 0.009 0.000 0.297 105 A C -1.453 176.061 177.584 -0.118 0.000 1.050 105 A CA -0.331 51.655 52.037 -0.085 0.000 0.694 105 A CB 1.872 20.672 19.000 -0.334 0.000 1.277 105 A HN 0.421 nan 8.150 nan 0.000 0.400 106 V N 2.770 122.592 119.914 -0.153 0.000 2.376 106 V HA 0.711 4.836 4.120 0.009 0.000 0.287 106 V C 0.439 176.444 176.094 -0.150 0.000 1.015 106 V CA 0.349 62.587 62.300 -0.104 0.000 0.834 106 V CB 1.172 32.967 31.823 -0.048 0.000 1.001 106 V HN 1.282 nan 8.190 nan 0.000 0.428 107 T N 1.378 115.834 114.554 -0.163 0.000 2.676 107 T HA 0.932 5.287 4.350 0.009 0.000 0.269 107 T C 0.342 174.930 174.700 -0.187 0.000 0.952 107 T CA -0.128 61.845 62.100 -0.211 0.000 1.040 107 T CB 1.546 70.279 68.868 -0.225 0.000 1.352 107 T HN 1.919 nan 8.240 nan 0.000 0.554 108 G N -0.558 107.993 108.800 -0.415 0.000 2.855 108 G HA2 -0.135 3.830 3.960 0.009 0.000 0.352 108 G HA3 -0.135 3.830 3.960 0.009 0.000 0.352 108 G C -0.577 174.182 174.900 -0.234 0.000 1.415 108 G CA -0.426 44.348 45.100 -0.544 0.000 0.871 108 G HN 0.993 nan 8.290 nan 0.000 0.543 109 W N 0.291 121.655 121.300 0.107 0.000 2.484 109 W HA 0.389 5.054 4.660 0.008 0.000 0.337 109 W C 0.979 177.561 176.519 0.105 0.000 1.214 109 W CA 0.723 58.169 57.345 0.168 0.000 1.296 109 W CB 0.337 29.884 29.460 0.144 0.000 1.174 109 W HN 0.459 nan 8.180 nan 0.000 0.564 110 Q N 2.725 122.749 119.800 0.373 0.000 3.258 110 Q HA 0.090 4.435 4.340 0.009 0.000 0.214 110 Q C -0.677 175.514 176.000 0.318 0.000 0.873 110 Q CA -0.375 55.606 55.803 0.296 0.000 0.752 110 Q CB 0.954 29.853 28.738 0.267 0.000 1.396 110 Q HN 0.319 nan 8.270 nan 0.000 0.463 111 T N 3.090 117.796 114.554 0.254 0.000 2.800 111 T HA 0.180 4.536 4.350 0.009 0.000 0.266 111 T C 0.725 175.553 174.700 0.213 0.000 0.939 111 T CA 0.525 62.748 62.100 0.204 0.000 1.199 111 T CB -0.439 68.507 68.868 0.129 0.000 0.899 111 T HN 0.314 nan 8.240 nan 0.000 0.555 112 I N 4.503 125.257 120.570 0.307 0.000 2.347 112 I HA 0.224 4.400 4.170 0.009 0.000 0.283 112 I C -0.103 176.175 176.117 0.268 0.000 1.058 112 I CA -0.754 60.727 61.300 0.302 0.000 1.202 112 I CB 0.445 38.660 38.000 0.358 0.000 1.386 112 I HN 0.507 nan 8.210 nan 0.000 0.475 113 N N 4.982 123.781 118.700 0.166 0.000 2.780 113 N HA -0.180 4.565 4.740 0.009 0.000 0.248 113 N C 0.783 176.357 175.510 0.107 0.000 1.102 113 N CA 1.204 54.332 53.050 0.129 0.000 0.697 113 N CB -1.414 37.156 38.487 0.138 0.000 1.028 113 N HN 1.069 nan 8.380 nan 0.000 0.554 114 G N -1.869 106.984 108.800 0.088 0.000 2.284 114 G HA2 -0.342 3.624 3.960 0.009 0.000 0.230 114 G HA3 -0.342 3.624 3.960 0.009 0.000 0.230 114 G C -0.125 174.789 174.900 0.023 0.000 1.021 114 G CA 0.501 45.634 45.100 0.055 0.000 0.619 114 G HN 0.331 nan 8.290 nan 0.000 0.510 115 K N 1.521 121.921 120.400 -0.001 0.000 2.276 115 K HA 0.410 4.735 4.320 0.009 0.000 0.285 115 K C 0.061 176.501 176.600 -0.267 0.000 1.062 115 K CA -0.283 55.881 56.287 -0.206 0.000 0.918 115 K CB 1.283 33.541 32.500 -0.403 0.000 1.055 115 K HN 0.379 nan 8.250 nan 0.000 0.477 116 K N 3.939 124.242 120.400 -0.162 0.000 2.231 116 K HA 0.168 4.493 4.320 0.009 0.000 0.275 116 K C -0.528 176.076 176.600 0.008 0.000 1.105 116 K CA -0.269 56.065 56.287 0.077 0.000 0.931 116 K CB 0.162 32.823 32.500 0.269 0.000 1.296 116 K HN 0.348 nan 8.250 nan 0.000 0.446 117 Y N 1.185 121.529 120.300 0.073 0.000 2.307 117 Y HA 0.203 4.758 4.550 0.009 0.000 0.324 117 Y C -0.025 175.589 175.900 -0.477 0.000 1.238 117 Y CA -0.647 57.292 58.100 -0.269 0.000 1.280 117 Y CB 0.572 38.795 38.460 -0.394 0.000 1.248 117 Y HN 0.391 nan 8.280 nan 0.000 0.508 118 Y N 1.827 121.501 120.300 -1.043 0.000 2.446 118 Y HA 0.615 5.171 4.550 0.009 0.000 0.345 118 Y C -1.908 173.235 175.900 -1.261 0.000 0.984 118 Y CA -2.111 55.264 58.100 -1.208 0.000 1.058 118 Y CB 1.037 38.506 38.460 -1.651 0.000 1.220 118 Y HN 0.473 nan 8.280 nan 0.000 0.455 119 F N 4.123 123.279 119.950 -1.323 0.000 2.518 119 F HA 0.303 4.836 4.527 0.010 0.000 0.323 119 F C 0.204 175.399 175.800 -1.008 0.000 1.129 119 F CA -0.935 56.500 58.000 -0.941 0.000 0.920 119 F CB 1.378 39.965 39.000 -0.689 0.000 1.160 119 F HN 0.520 nan 8.300 nan 0.000 0.440 120 N N 1.334 119.775 118.700 -0.432 0.000 2.357 120 N HA -0.078 4.667 4.740 0.009 0.000 0.257 120 N C 1.104 176.477 175.510 -0.228 0.000 1.250 120 N CA 0.537 53.434 53.050 -0.256 0.000 0.862 120 N CB 0.948 39.347 38.487 -0.148 0.000 1.066 120 N HN 0.872 nan 8.380 nan 0.000 0.468 121 T N 0.524 114.979 114.554 -0.166 0.000 3.085 121 T HA 0.015 4.370 4.350 0.009 0.000 0.263 121 T C 1.000 175.637 174.700 -0.106 0.000 1.127 121 T CA 0.539 62.561 62.100 -0.130 0.000 1.103 121 T CB 0.082 68.911 68.868 -0.065 0.000 0.921 121 T HN 0.489 nan 8.240 nan 0.000 0.510 122 N N 1.772 120.415 118.700 -0.095 0.000 2.420 122 N HA 0.019 4.764 4.740 0.009 0.000 0.185 122 N C 1.953 177.403 175.510 -0.099 0.000 1.033 122 N CA 1.815 54.818 53.050 -0.079 0.000 0.879 122 N CB -0.341 38.113 38.487 -0.054 0.000 1.071 122 N HN 0.683 nan 8.380 nan 0.000 0.437 123 T N -1.734 112.750 114.554 -0.117 0.000 3.069 123 T HA 0.117 4.472 4.350 0.009 0.000 0.252 123 T C 0.821 175.415 174.700 -0.177 0.000 1.053 123 T CA 0.625 62.643 62.100 -0.136 0.000 0.964 123 T CB -0.104 68.681 68.868 -0.138 0.000 1.005 123 T HN 0.219 nan 8.240 nan 0.000 0.532 124 S N 0.615 116.204 115.700 -0.185 0.000 3.380 124 S HA -0.180 4.296 4.470 0.009 0.000 0.300 124 S C 0.055 174.607 174.600 -0.081 0.000 1.255 124 S CA 0.674 58.758 58.200 -0.193 0.000 0.963 124 S CB -2.904 60.089 63.200 -0.345 0.000 1.106 124 S HN 0.795 nan 8.310 nan 0.000 0.629 125 I N 1.324 121.829 120.570 -0.109 0.000 2.353 125 I HA 0.639 4.814 4.170 0.009 0.000 0.293 125 I C 1.023 177.067 176.117 -0.122 0.000 0.992 125 I CA -0.452 60.793 61.300 -0.091 0.000 1.268 125 I CB 1.421 39.312 38.000 -0.181 0.000 1.387 125 I HN 0.402 nan 8.210 nan 0.000 0.478 126 A N 5.018 127.759 122.820 -0.131 0.000 2.569 126 A HA 0.042 4.368 4.320 0.009 0.000 0.288 126 A C 0.780 178.056 177.584 -0.514 0.000 1.326 126 A CA 0.295 51.990 52.037 -0.569 0.000 0.978 126 A CB -0.567 18.068 19.000 -0.607 0.000 1.054 126 A HN 0.783 nan 8.150 nan 0.000 0.558 127 S N 2.476 117.858 115.700 -0.530 0.000 2.573 127 S HA 0.296 4.771 4.470 0.009 0.000 0.297 127 S C 0.686 174.971 174.600 -0.525 0.000 1.280 127 S CA 0.796 58.746 58.200 -0.416 0.000 1.061 127 S CB -0.130 62.898 63.200 -0.286 0.000 0.812 127 S HN 1.304 nan 8.310 nan 0.000 0.500 128 T N 1.808 116.207 114.554 -0.259 0.000 2.896 128 T HA 0.785 5.141 4.350 0.009 0.000 0.297 128 T C 0.386 175.013 174.700 -0.122 0.000 1.108 128 T CA -0.172 61.826 62.100 -0.171 0.000 1.004 128 T CB 0.991 69.752 68.868 -0.178 0.000 1.159 128 T HN 1.732 nan 8.240 nan 0.000 0.499 129 G N 0.615 109.237 108.800 -0.297 0.000 2.750 129 G HA2 -0.180 3.786 3.960 0.009 0.000 0.228 129 G HA3 -0.180 3.786 3.960 0.009 0.000 0.228 129 G C -0.552 174.167 174.900 -0.302 0.000 1.367 129 G CA -0.240 44.560 45.100 -0.501 0.000 0.871 129 G HN 1.523 nan 8.290 nan 0.000 0.560 130 Y N 2.226 122.467 120.300 -0.098 0.000 2.733 130 Y HA 0.441 5.000 4.550 0.014 0.000 0.359 130 Y C 0.782 176.753 175.900 0.119 0.000 1.242 130 Y CA 0.975 59.175 58.100 0.166 0.000 1.715 130 Y CB -0.222 38.400 38.460 0.270 0.000 1.365 130 Y HN 0.573 nan 8.280 nan 0.000 0.488 131 T N 7.636 122.079 114.554 -0.184 0.000 2.792 131 T HA 0.429 4.784 4.350 0.009 0.000 0.280 131 T C -0.098 174.529 174.700 -0.122 0.000 0.990 131 T CA -0.656 61.378 62.100 -0.109 0.000 0.960 131 T CB 0.905 69.787 68.868 0.024 0.000 0.939 131 T HN 0.444 nan 8.240 nan 0.000 0.439 132 I N 4.251 124.763 120.570 -0.096 0.000 2.278 132 I HA 0.275 4.450 4.170 0.009 0.000 0.296 132 I C -0.155 175.958 176.117 -0.007 0.000 1.121 132 I CA -0.220 61.069 61.300 -0.018 0.000 1.267 132 I CB -0.054 37.966 38.000 0.034 0.000 1.447 132 I HN 0.462 nan 8.210 nan 0.000 0.509 133 I N 6.330 126.914 120.570 0.023 0.000 2.312 133 I HA 0.102 4.277 4.170 0.009 0.000 0.290 133 I C 0.935 177.070 176.117 0.030 0.000 1.008 133 I CA -0.257 61.011 61.300 -0.053 0.000 1.226 133 I CB 1.194 39.018 38.000 -0.294 0.000 1.371 133 I HN 0.825 nan 8.210 nan 0.000 0.468 134 S N 3.601 119.310 115.700 0.016 0.000 3.561 134 S HA -0.208 4.267 4.470 0.009 0.000 0.318 134 S C 0.954 175.562 174.600 0.013 0.000 1.181 134 S CA 0.693 58.913 58.200 0.033 0.000 0.916 134 S CB -2.102 61.136 63.200 0.064 0.000 0.966 134 S HN 1.912 nan 8.310 nan 0.000 0.550 135 G N -0.361 108.432 108.800 -0.012 0.000 2.157 135 G HA2 -0.249 3.717 3.960 0.009 0.000 0.248 135 G HA3 -0.249 3.717 3.960 0.009 0.000 0.248 135 G C -0.218 174.589 174.900 -0.155 0.000 0.979 135 G CA 0.485 45.552 45.100 -0.055 0.000 0.650 135 G HN 1.016 nan 8.290 nan 0.000 0.529 136 K N 0.885 121.212 120.400 -0.121 0.000 2.535 136 K HA 0.451 4.776 4.320 0.009 0.000 0.253 136 K C -0.744 175.786 176.600 -0.117 0.000 0.953 136 K CA -0.906 55.239 56.287 -0.236 0.000 0.863 136 K CB 0.874 33.365 32.500 -0.015 0.000 1.111 136 K HN 0.525 nan 8.250 nan 0.000 0.431 137 H N 1.565 120.621 119.070 -0.023 0.000 2.846 137 H HA 0.265 4.827 4.556 0.011 0.000 0.278 137 H C -0.450 174.895 175.328 0.029 0.000 1.117 137 H CA -0.515 55.475 56.048 -0.095 0.000 1.406 137 H CB -0.247 29.292 29.762 -0.373 0.000 1.445 137 H HN 0.228 nan 8.280 nan 0.000 0.469 138 F N 1.581 121.544 119.950 0.022 0.000 2.294 138 F HA 0.417 4.950 4.527 0.010 0.000 0.319 138 F C -0.002 175.527 175.800 -0.451 0.000 1.107 138 F CA -0.810 57.127 58.000 -0.105 0.000 1.094 138 F CB 0.584 39.409 39.000 -0.292 0.000 1.508 138 F HN 0.488 nan 8.300 nan 0.000 0.506 139 Y N -0.293 119.426 120.300 -0.969 0.000 2.492 139 Y HA 0.588 5.144 4.550 0.009 0.000 0.346 139 Y C -1.819 173.340 175.900 -1.236 0.000 0.997 139 Y CA -1.673 55.775 58.100 -1.086 0.000 1.025 139 Y CB 1.490 39.016 38.460 -1.557 0.000 1.263 139 Y HN 0.344 nan 8.280 nan 0.000 0.454 140 F N 4.248 123.632 119.950 -0.944 0.000 2.591 140 F HA 0.348 4.880 4.527 0.009 0.000 0.309 140 F C -0.159 175.216 175.800 -0.708 0.000 1.098 140 F CA -1.195 56.420 58.000 -0.641 0.000 0.937 140 F CB 1.391 40.124 39.000 -0.446 0.000 1.250 140 F HN 0.605 nan 8.300 nan 0.000 0.447 141 N N -0.871 117.695 118.700 -0.223 0.000 2.285 141 N HA 0.061 4.806 4.740 0.009 0.000 0.262 141 N C 0.964 176.416 175.510 -0.097 0.000 1.299 141 N CA 0.226 53.190 53.050 -0.143 0.000 0.930 141 N CB -0.291 38.181 38.487 -0.026 0.000 1.157 141 N HN 0.705 nan 8.380 nan 0.000 0.532 142 T N -4.303 110.225 114.554 -0.043 0.000 2.962 142 T HA -0.073 4.282 4.350 0.009 0.000 0.270 142 T C 0.465 175.151 174.700 -0.023 0.000 1.088 142 T CA 1.119 63.199 62.100 -0.033 0.000 1.127 142 T CB -0.305 68.563 68.868 -0.000 0.000 0.883 142 T HN 0.406 nan 8.240 nan 0.000 0.493 143 D N 1.066 121.468 120.400 0.003 0.000 2.349 143 D HA 0.256 4.901 4.640 0.009 0.000 0.224 143 D C 1.822 178.136 176.300 0.025 0.000 1.029 143 D CA 0.863 54.880 54.000 0.030 0.000 0.879 143 D CB -0.277 40.570 40.800 0.078 0.000 0.906 143 D HN 0.598 nan 8.370 nan 0.000 0.528 144 G N 0.664 109.445 108.800 -0.032 0.000 2.199 144 G HA2 -0.302 3.663 3.960 0.009 0.000 0.254 144 G HA3 -0.302 3.663 3.960 0.009 0.000 0.254 144 G C 0.463 175.373 174.900 0.017 0.000 0.982 144 G CA 0.064 45.092 45.100 -0.120 0.000 0.632 144 G HN 0.374 nan 8.290 nan 0.000 0.529 145 I N 1.290 121.920 120.570 0.099 0.000 2.754 145 I HA 0.189 4.364 4.170 0.009 0.000 0.285 145 I C 1.355 177.503 176.117 0.052 0.000 1.166 145 I CA -0.126 61.142 61.300 -0.052 0.000 1.417 145 I CB 0.867 38.849 38.000 -0.029 0.000 1.382 145 I HN 0.251 nan 8.210 nan 0.000 0.588 146 M N 5.984 125.587 119.600 0.004 0.000 2.292 146 M HA 0.033 4.519 4.480 0.009 0.000 0.342 146 M C -0.464 175.785 176.300 -0.085 0.000 1.538 146 M CA -0.045 55.255 55.300 0.000 0.000 1.163 146 M CB 0.012 32.671 32.600 0.099 0.000 1.823 146 M HN 0.490 nan 8.290 nan 0.000 0.462 147 Q N 5.776 125.450 119.800 -0.210 0.000 2.441 147 Q HA 0.262 4.607 4.340 0.009 0.000 0.234 147 Q C -0.708 175.280 176.000 -0.019 0.000 1.078 147 Q CA -0.288 55.417 55.803 -0.163 0.000 0.907 147 Q CB 0.073 28.529 28.738 -0.470 0.000 1.269 147 Q HN 0.670 nan 8.270 nan 0.000 0.502 148 I N 1.621 122.287 120.570 0.160 0.000 2.648 148 I HA 0.364 4.540 4.170 0.009 0.000 0.284 148 I C 1.177 177.589 176.117 0.491 0.000 1.153 148 I CA 0.926 62.382 61.300 0.260 0.000 1.426 148 I CB 0.457 38.556 38.000 0.165 0.000 1.381 148 I HN 0.734 nan 8.210 nan 0.000 0.571 149 G N 3.628 112.731 108.800 0.505 0.000 2.293 149 G HA2 0.109 4.074 3.960 0.009 0.000 0.282 149 G HA3 0.109 4.074 3.960 0.009 0.000 0.282 149 G C -1.609 173.362 174.900 0.118 0.000 1.299 149 G CA -0.962 44.285 45.100 0.246 0.000 1.018 149 G HN 0.420 nan 8.290 nan 0.000 0.478 150 V N 1.446 121.059 119.914 -0.501 0.000 2.311 150 V HA 0.699 4.824 4.120 0.009 0.000 0.275 150 V C -0.588 175.171 176.094 -0.558 0.000 1.022 150 V CA -0.121 61.960 62.300 -0.365 0.000 0.830 150 V CB 0.017 31.428 31.823 -0.687 0.000 1.012 150 V HN 0.540 nan 8.190 nan 0.000 0.452 151 F N 2.613 122.683 119.950 0.200 0.000 2.611 151 F HA 0.560 5.092 4.527 0.009 0.000 0.324 151 F C 0.251 176.008 175.800 -0.071 0.000 1.061 151 F CA -1.133 56.817 58.000 -0.084 0.000 0.954 151 F CB 1.648 39.936 39.000 -1.186 0.000 1.301 151 F HN 0.179 nan 8.300 nan 0.000 0.482 152 K N 0.658 120.960 120.400 -0.162 0.000 2.249 152 K HA 0.633 4.958 4.320 0.009 0.000 0.280 152 K C -0.233 176.110 176.600 -0.428 0.000 1.033 152 K CA -0.176 55.656 56.287 -0.759 0.000 0.946 152 K CB 0.779 32.825 32.500 -0.757 0.000 1.005 152 K HN 0.874 nan 8.250 nan 0.000 0.469 153 G N 2.584 111.011 108.800 -0.622 0.000 2.714 153 G HA2 0.343 4.308 3.960 0.009 0.000 0.292 153 G HA3 0.343 4.308 3.960 0.009 0.000 0.292 153 G C -2.079 172.476 174.900 -0.575 0.000 1.308 153 G CA -1.182 43.422 45.100 -0.827 0.000 0.964 153 G HN 0.474 nan 8.290 nan 0.000 0.484 154 P HA -0.016 nan 4.420 nan 0.000 0.225 154 P C 0.080 177.244 177.300 -0.226 0.000 1.148 154 P CA 1.059 64.007 63.100 -0.252 0.000 0.779 154 P CB 0.465 32.085 31.700 -0.133 0.000 0.780 155 D N -1.151 119.076 120.400 -0.288 0.000 2.433 155 D HA 0.307 4.953 4.640 0.009 0.000 0.211 155 D C 1.297 177.470 176.300 -0.212 0.000 1.114 155 D CA 0.637 54.516 54.000 -0.202 0.000 0.837 155 D CB 1.064 41.766 40.800 -0.163 0.000 0.984 155 D HN 0.182 nan 8.370 nan 0.000 0.505 156 G N 0.252 108.866 108.800 -0.310 0.000 2.343 156 G HA2 -0.087 3.878 3.960 0.009 0.000 0.562 156 G HA3 -0.087 3.878 3.960 0.009 0.000 0.562 156 G C -1.301 173.370 174.900 -0.381 0.000 1.269 156 G CA -1.179 43.738 45.100 -0.306 0.000 1.011 156 G HN 0.005 nan 8.290 nan 0.000 0.498 157 F N 2.246 122.084 119.950 -0.185 0.000 2.445 157 F HA 0.453 4.980 4.527 0.001 0.000 0.359 157 F C 1.074 176.800 175.800 -0.123 0.000 1.101 157 F CA 0.129 58.026 58.000 -0.172 0.000 1.177 157 F CB 1.143 39.998 39.000 -0.242 0.000 1.110 157 F HN 0.311 nan 8.300 nan 0.000 0.522 158 E N 2.829 123.022 120.200 -0.011 0.000 2.183 158 E HA 0.108 4.464 4.350 0.009 0.000 0.271 158 E C -1.373 175.075 176.600 -0.253 0.000 0.919 158 E CA -1.119 55.178 56.400 -0.172 0.000 0.781 158 E CB 1.790 31.205 29.700 -0.475 0.000 1.140 158 E HN 0.462 nan 8.360 nan 0.000 0.402 159 Y N 3.163 123.297 120.300 -0.277 0.000 2.584 159 Y HA 0.117 4.672 4.550 0.008 0.000 0.351 159 Y C -1.093 174.536 175.900 -0.451 0.000 1.030 159 Y CA -1.209 56.674 58.100 -0.361 0.000 1.332 159 Y CB -0.380 37.666 38.460 -0.690 0.000 1.148 159 Y HN 0.364 nan 8.280 nan 0.000 0.528 160 F N 5.846 125.701 119.950 -0.159 0.000 2.464 160 F HA 0.500 5.032 4.527 0.008 0.000 0.353 160 F C 0.760 176.235 175.800 -0.542 0.000 1.191 160 F CA -0.223 57.603 58.000 -0.290 0.000 1.147 160 F CB -0.245 38.730 39.000 -0.042 0.000 1.294 160 F HN 0.616 nan 8.300 nan 0.000 0.583 161 A N 4.892 127.249 122.820 -0.772 0.000 2.264 161 A HA 0.772 5.098 4.320 0.009 0.000 0.304 161 A C -2.272 175.122 177.584 -0.318 0.000 1.100 161 A CA -1.813 49.724 52.037 -0.832 0.000 0.839 161 A CB 0.493 18.827 19.000 -1.110 0.000 1.121 161 A HN 0.366 nan 8.150 nan 0.000 0.496 162 P HA 0.261 nan 4.420 nan 0.000 0.285 162 P C -0.296 176.949 177.300 -0.092 0.000 1.282 162 P CA 0.113 63.166 63.100 -0.080 0.000 0.778 162 P CB 0.263 31.947 31.700 -0.026 0.000 1.222 163 A N 0.661 123.447 122.820 -0.057 0.000 2.488 163 A HA 0.146 4.471 4.320 0.009 0.000 0.249 163 A C 0.192 177.745 177.584 -0.053 0.000 1.083 163 A CA -0.023 51.979 52.037 -0.058 0.000 0.768 163 A CB -1.190 17.784 19.000 -0.045 0.000 1.017 163 A HN 0.689 nan 8.150 nan 0.000 0.496 164 N N 1.741 120.405 118.700 -0.061 0.000 2.482 164 N HA -0.132 4.613 4.740 0.009 0.000 0.288 164 N C 0.200 175.686 175.510 -0.041 0.000 1.319 164 N CA 1.041 54.062 53.050 -0.048 0.000 0.671 164 N CB -0.541 37.927 38.487 -0.032 0.000 0.911 164 N HN 0.833 nan 8.380 nan 0.000 0.531 165 T N -0.276 114.246 114.554 -0.053 0.000 3.413 165 T HA 0.025 4.381 4.350 0.009 0.000 0.187 165 T C -0.178 174.514 174.700 -0.014 0.000 0.961 165 T CA 0.054 62.136 62.100 -0.029 0.000 1.085 165 T CB 0.365 69.197 68.868 -0.060 0.000 1.345 165 T HN 0.386 nan 8.240 nan 0.000 0.326 166 D N 1.155 121.537 120.400 -0.030 0.000 2.359 166 D HA 0.524 5.170 4.640 0.009 0.000 0.230 166 D C -0.086 176.185 176.300 -0.050 0.000 1.118 166 D CA 0.276 54.262 54.000 -0.023 0.000 0.844 166 D CB 0.441 41.237 40.800 -0.006 0.000 1.059 166 D HN 0.717 nan 8.370 nan 0.000 0.493 167 A N 4.342 127.135 122.820 -0.044 0.000 2.362 167 A HA -0.283 4.043 4.320 0.009 0.000 0.290 167 A C 0.447 178.000 177.584 -0.050 0.000 1.441 167 A CA 0.700 52.709 52.037 -0.046 0.000 0.743 167 A CB -2.107 16.862 19.000 -0.051 0.000 1.125 167 A HN 0.844 nan 8.150 nan 0.000 0.378 168 N N 0.872 119.546 118.700 -0.044 0.000 1.810 168 N HA -0.117 4.628 4.740 0.009 0.000 0.329 168 N C 0.345 175.817 175.510 -0.064 0.000 1.228 168 N CA 1.013 54.032 53.050 -0.051 0.000 0.794 168 N CB 0.191 38.655 38.487 -0.038 0.000 1.012 168 N HN 0.935 nan 8.380 nan 0.000 0.502 169 N N 1.973 120.624 118.700 -0.081 0.000 3.255 169 N HA 0.515 5.260 4.740 0.009 0.000 0.359 169 N C -0.095 175.361 175.510 -0.089 0.000 1.463 169 N CA -0.765 52.227 53.050 -0.097 0.000 0.695 169 N CB 0.799 39.202 38.487 -0.140 0.000 1.581 169 N HN 0.652 nan 8.380 nan 0.000 0.622 170 I N -3.187 117.325 120.570 -0.098 0.000 2.707 170 I HA 0.448 4.623 4.170 0.009 0.000 0.309 170 I C 0.135 176.207 176.117 -0.074 0.000 1.001 170 I CA -0.916 60.339 61.300 -0.074 0.000 1.129 170 I CB 1.639 39.612 38.000 -0.044 0.000 1.308 170 I HN 0.511 nan 8.210 nan 0.000 0.466 171 E N 2.801 122.973 120.200 -0.046 0.000 2.383 171 E HA 0.289 4.645 4.350 0.009 0.000 0.257 171 E C 0.847 177.504 176.600 0.094 0.000 1.079 171 E CA 1.019 57.408 56.400 -0.018 0.000 0.934 171 E CB -0.038 29.652 29.700 -0.017 0.000 0.978 171 E HN 1.021 nan 8.360 nan 0.000 0.462 172 G N 3.719 112.519 108.800 -0.000 0.000 2.255 172 G HA2 -0.260 3.705 3.960 0.009 0.000 0.196 172 G HA3 -0.260 3.705 3.960 0.009 0.000 0.196 172 G C 0.061 174.613 174.900 -0.581 0.000 0.998 172 G CA 0.068 45.187 45.100 0.032 0.000 0.656 172 G HN 0.580 nan 8.290 nan 0.000 0.490 173 Q N 1.205 120.575 119.800 -0.716 0.000 2.274 173 Q HA 0.682 5.028 4.340 0.009 0.000 0.256 173 Q C 0.726 176.469 176.000 -0.429 0.000 0.927 173 Q CA 0.155 55.481 55.803 -0.794 0.000 0.939 173 Q CB 1.115 29.486 28.738 -0.611 0.000 1.201 173 Q HN 0.941 nan 8.270 nan 0.000 0.426 174 A N 4.800 127.399 122.820 -0.368 0.000 2.577 174 A HA 0.271 4.596 4.320 0.009 0.000 0.233 174 A C 0.230 177.624 177.584 -0.316 0.000 1.076 174 A CA 0.202 51.968 52.037 -0.453 0.000 0.767 174 A CB -0.068 18.654 19.000 -0.464 0.000 1.017 174 A HN 0.808 nan 8.150 nan 0.000 0.511 175 I N -1.566 118.818 120.570 -0.310 0.000 2.828 175 I HA 0.540 4.715 4.170 0.009 0.000 0.302 175 I C 0.232 176.272 176.117 -0.128 0.000 1.101 175 I CA -1.075 60.106 61.300 -0.198 0.000 1.031 175 I CB 1.944 39.830 38.000 -0.190 0.000 1.231 175 I HN 0.686 nan 8.210 nan 0.000 0.427 176 R N 3.337 123.783 120.500 -0.089 0.000 2.498 176 R HA 0.072 4.417 4.340 0.009 0.000 0.334 176 R C -1.824 174.428 176.300 -0.080 0.000 1.106 176 R CA 0.114 56.166 56.100 -0.081 0.000 0.995 176 R CB -0.193 30.060 30.300 -0.078 0.000 0.989 176 R HN 0.703 nan 8.270 nan 0.000 0.455 177 Y N 3.852 123.973 120.300 -0.299 0.000 2.587 177 Y HA 0.207 4.761 4.550 0.007 0.000 0.328 177 Y C -0.658 175.018 175.900 -0.373 0.000 0.980 177 Y CA -0.347 57.501 58.100 -0.419 0.000 1.272 177 Y CB 1.006 39.015 38.460 -0.751 0.000 1.094 177 Y HN 0.494 nan 8.280 nan 0.000 0.503 178 Q N 3.569 123.108 119.800 -0.434 0.000 2.342 178 Q HA 0.311 4.656 4.340 0.009 0.000 0.267 178 Q C -0.226 175.539 176.000 -0.392 0.000 1.038 178 Q CA -1.002 54.611 55.803 -0.317 0.000 0.832 178 Q CB 1.555 30.168 28.738 -0.210 0.000 1.323 178 Q HN 0.823 nan 8.270 nan 0.000 0.448 179 N N 0.825 119.305 118.700 -0.366 0.000 2.696 179 N HA -0.292 4.453 4.740 0.009 0.000 0.249 179 N C -0.977 174.279 175.510 -0.425 0.000 1.090 179 N CA 0.946 53.794 53.050 -0.337 0.000 0.716 179 N CB -1.248 37.142 38.487 -0.162 0.000 1.020 179 N HN 0.596 nan 8.380 nan 0.000 0.548 180 R N -1.538 118.554 120.500 -0.680 0.000 2.710 180 R HA 0.589 4.935 4.340 0.009 0.000 0.270 180 R C -1.382 174.616 176.300 -0.503 0.000 1.021 180 R CA -0.916 54.889 56.100 -0.491 0.000 0.889 180 R CB 0.721 30.776 30.300 -0.408 0.000 1.243 180 R HN -0.120 nan 8.270 nan 0.000 0.464 181 F N 1.105 120.944 119.950 -0.185 0.000 2.410 181 F HA 0.374 4.908 4.527 0.011 0.000 0.334 181 F C 0.179 175.859 175.800 -0.199 0.000 1.134 181 F CA -0.379 57.527 58.000 -0.156 0.000 1.227 181 F CB 1.060 39.921 39.000 -0.231 0.000 1.194 181 F HN 0.353 nan 8.300 nan 0.000 0.571 182 L N 3.392 124.649 121.223 0.057 0.000 2.333 182 L HA 0.476 4.821 4.340 0.009 0.000 0.280 182 L C -1.732 175.095 176.870 -0.072 0.000 1.004 182 L CA -0.681 54.108 54.840 -0.084 0.000 0.820 182 L CB 0.736 42.728 42.059 -0.111 0.000 1.247 182 L HN 0.331 nan 8.230 nan 0.000 0.416 183 Y N 6.349 126.740 120.300 0.151 0.000 2.334 183 Y HA 0.619 5.175 4.550 0.009 0.000 0.336 183 Y C -0.145 175.825 175.900 0.118 0.000 0.960 183 Y CA -1.057 57.112 58.100 0.114 0.000 1.164 183 Y CB 1.498 40.007 38.460 0.082 0.000 1.155 183 Y HN 0.380 nan 8.280 nan 0.000 0.478 184 L N 4.896 126.288 121.223 0.282 0.000 2.435 184 L HA 0.142 4.488 4.340 0.009 0.000 0.259 184 L C -0.429 176.584 176.870 0.238 0.000 1.563 184 L CA 0.159 55.146 54.840 0.246 0.000 0.789 184 L CB 0.131 42.292 42.059 0.170 0.000 0.989 184 L HN 0.923 nan 8.230 nan 0.000 0.522 185 H N -0.451 118.689 119.070 0.117 0.000 2.430 185 H HA 0.179 4.740 4.556 0.010 0.000 0.297 185 H C 1.034 176.416 175.328 0.090 0.000 1.016 185 H CA 1.219 57.336 56.048 0.114 0.000 1.294 185 H CB 0.699 30.509 29.762 0.080 0.000 1.465 185 H HN 0.318 nan 8.280 nan 0.000 0.547 186 D N 0.968 121.261 120.400 -0.179 0.000 2.117 186 D HA -0.100 4.546 4.640 0.009 0.000 0.198 186 D C -0.038 176.180 176.300 -0.136 0.000 0.982 186 D CA 0.520 54.385 54.000 -0.225 0.000 0.828 186 D CB -0.387 40.370 40.800 -0.073 0.000 0.967 186 D HN 0.369 nan 8.370 nan 0.000 0.464 187 N N 1.352 120.013 118.700 -0.066 0.000 2.357 187 N HA -0.014 4.732 4.740 0.009 0.000 0.257 187 N C 0.214 175.650 175.510 -0.123 0.000 1.250 187 N CA 0.602 53.568 53.050 -0.140 0.000 0.862 187 N CB 0.807 39.273 38.487 -0.034 0.000 1.066 187 N HN 0.213 nan 8.380 nan 0.000 0.468 188 I N 1.888 122.291 120.570 -0.279 0.000 2.509 188 I HA 0.394 4.569 4.170 0.009 0.000 0.293 188 I C -0.589 175.381 176.117 -0.245 0.000 1.020 188 I CA -0.761 60.522 61.300 -0.030 0.000 1.088 188 I CB 1.086 39.187 38.000 0.168 0.000 1.267 188 I HN 0.339 nan 8.210 nan 0.000 0.430 189 Y N 3.939 124.351 120.300 0.188 0.000 2.790 189 Y HA 0.592 5.146 4.550 0.006 0.000 0.323 189 Y C -0.992 174.856 175.900 -0.087 0.000 1.230 189 Y CA -1.050 57.028 58.100 -0.036 0.000 1.121 189 Y CB 1.718 39.972 38.460 -0.343 0.000 1.328 189 Y HN 0.460 nan 8.280 nan 0.000 0.514 190 Y N 0.431 120.335 120.300 -0.659 0.000 2.442 190 Y HA 0.598 5.152 4.550 0.008 0.000 0.330 190 Y C -2.332 173.119 175.900 -0.749 0.000 1.100 190 Y CA -1.493 56.176 58.100 -0.717 0.000 1.034 190 Y CB 1.030 38.840 38.460 -1.084 0.000 1.285 190 Y HN 0.427 nan 8.280 nan 0.000 0.440 191 F N 4.207 123.575 119.950 -0.969 0.000 2.443 191 F HA 0.705 5.240 4.527 0.013 0.000 0.335 191 F C 0.959 176.341 175.800 -0.697 0.000 1.104 191 F CA -0.204 57.436 58.000 -0.601 0.000 1.013 191 F CB 1.602 40.401 39.000 -0.335 0.000 1.136 191 F HN 0.642 nan 8.300 nan 0.000 0.470 192 G N 1.062 109.790 108.800 -0.119 0.000 2.514 192 G HA2 -0.010 3.956 3.960 0.009 0.000 0.245 192 G HA3 -0.010 3.956 3.960 0.009 0.000 0.245 192 G C 0.737 175.592 174.900 -0.076 0.000 1.488 192 G CA -0.328 44.754 45.100 -0.030 0.000 1.063 192 G HN 0.705 nan 8.290 nan 0.000 0.557 193 N N 0.285 118.957 118.700 -0.046 0.000 2.250 193 N HA -0.105 4.640 4.740 0.009 0.000 0.181 193 N C 1.781 177.260 175.510 -0.052 0.000 1.017 193 N CA 0.852 53.867 53.050 -0.059 0.000 0.866 193 N CB -0.149 38.312 38.487 -0.044 0.000 0.985 193 N HN 0.624 nan 8.380 nan 0.000 0.429 194 N N 0.193 118.871 118.700 -0.037 0.000 2.626 194 N HA -0.028 4.717 4.740 0.009 0.000 0.193 194 N C -0.206 175.291 175.510 -0.020 0.000 1.213 194 N CA 0.419 53.450 53.050 -0.032 0.000 0.914 194 N CB 0.221 38.688 38.487 -0.033 0.000 0.994 194 N HN -0.097 nan 8.380 nan 0.000 0.447 195 S N -1.399 114.293 115.700 -0.013 0.000 2.929 195 S HA -0.118 4.358 4.470 0.009 0.000 0.271 195 S C -0.147 174.551 174.600 0.164 0.000 1.295 195 S CA 1.042 59.251 58.200 0.015 0.000 1.277 195 S CB -0.804 62.376 63.200 -0.032 0.000 1.557 195 S HN 0.510 nan 8.310 nan 0.000 0.666 196 K N 1.333 121.808 120.400 0.125 0.000 2.118 196 K HA 0.779 5.104 4.320 0.009 0.000 0.254 196 K C 0.451 177.029 176.600 -0.037 0.000 0.961 196 K CA 0.032 56.386 56.287 0.112 0.000 0.876 196 K CB 1.178 33.670 32.500 -0.013 0.000 1.077 196 K HN 0.281 nan 8.250 nan 0.000 0.440 197 A N 1.162 123.781 122.820 -0.335 0.000 2.406 197 A HA 0.469 4.795 4.320 0.009 0.000 0.243 197 A C 0.062 177.366 177.584 -0.468 0.000 1.082 197 A CA -0.019 51.501 52.037 -0.861 0.000 0.786 197 A CB 0.122 18.549 19.000 -0.955 0.000 1.029 197 A HN 0.743 nan 8.150 nan 0.000 0.495 198 A N 0.541 122.999 122.820 -0.603 0.000 2.279 198 A HA 0.748 5.073 4.320 0.009 0.000 0.303 198 A C 0.416 177.724 177.584 -0.461 0.000 1.108 198 A CA 0.289 52.037 52.037 -0.483 0.000 0.830 198 A CB 0.347 19.009 19.000 -0.563 0.000 1.106 198 A HN 1.912 nan 8.150 nan 0.000 0.493 199 T N -1.611 112.781 114.554 -0.270 0.000 2.933 199 T HA 0.708 5.064 4.350 0.009 0.000 0.305 199 T C 0.335 174.859 174.700 -0.292 0.000 1.092 199 T CA 0.389 62.350 62.100 -0.233 0.000 1.008 199 T CB 0.995 69.779 68.868 -0.139 0.000 1.102 199 T HN 2.686 nan 8.240 nan 0.000 0.469 200 G N 1.424 109.866 108.800 -0.596 0.000 2.562 200 G HA2 -0.203 3.762 3.960 0.009 0.000 0.250 200 G HA3 -0.203 3.762 3.960 0.009 0.000 0.250 200 G C -0.822 173.616 174.900 -0.770 0.000 1.269 200 G CA -0.194 44.357 45.100 -0.915 0.000 0.919 200 G HN 1.007 nan 8.290 nan 0.000 0.574 201 W N 0.761 121.904 121.300 -0.263 0.000 2.387 201 W HA 0.509 5.161 4.660 -0.013 0.000 0.310 201 W C 0.423 176.923 176.519 -0.032 0.000 1.181 201 W CA -0.063 57.248 57.345 -0.057 0.000 1.333 201 W CB 1.368 30.844 29.460 0.027 0.000 1.286 201 W HN 0.656 nan 8.180 nan 0.000 0.455 202 V N 1.367 121.434 119.914 0.255 0.000 2.419 202 V HA 0.350 4.475 4.120 0.009 0.000 0.287 202 V C -0.015 176.146 176.094 0.111 0.000 1.017 202 V CA -1.010 61.353 62.300 0.105 0.000 0.844 202 V CB 0.797 32.601 31.823 -0.032 0.000 1.011 202 V HN 0.369 nan 8.190 nan 0.000 0.429 203 T N 7.075 121.675 114.554 0.076 0.000 2.825 203 T HA 0.397 4.753 4.350 0.009 0.000 0.270 203 T C 0.156 174.832 174.700 -0.039 0.000 0.919 203 T CA 0.636 62.776 62.100 0.067 0.000 1.159 203 T CB -0.683 68.212 68.868 0.046 0.000 0.889 203 T HN 0.586 nan 8.240 nan 0.000 0.565 204 I N 3.256 123.786 120.570 -0.067 0.000 2.312 204 I HA 0.194 4.369 4.170 0.009 0.000 0.290 204 I C 0.022 176.140 176.117 0.002 0.000 1.008 204 I CA -0.783 60.388 61.300 -0.215 0.000 1.226 204 I CB 1.017 38.660 38.000 -0.595 0.000 1.371 204 I HN 0.438 nan 8.210 nan 0.000 0.468 205 D N 6.081 126.488 120.400 0.012 0.000 2.802 205 D HA -0.194 4.452 4.640 0.009 0.000 0.229 205 D C 1.197 177.554 176.300 0.094 0.000 1.203 205 D CA 1.574 55.615 54.000 0.069 0.000 0.712 205 D CB -0.646 40.221 40.800 0.113 0.000 0.973 205 D HN 1.145 nan 8.370 nan 0.000 0.407 206 G N 0.034 108.878 108.800 0.073 0.000 2.212 206 G HA2 -0.354 3.611 3.960 0.009 0.000 0.266 206 G HA3 -0.354 3.611 3.960 0.009 0.000 0.266 206 G C 0.240 175.204 174.900 0.106 0.000 0.978 206 G CA 0.311 45.456 45.100 0.075 0.000 0.632 206 G HN 0.490 nan 8.290 nan 0.000 0.537 207 N N 0.247 119.053 118.700 0.176 0.000 2.476 207 N HA 0.346 5.092 4.740 0.009 0.000 0.257 207 N C -0.076 175.643 175.510 0.349 0.000 0.970 207 N CA -0.527 52.668 53.050 0.242 0.000 0.938 207 N CB 1.372 40.057 38.487 0.331 0.000 1.144 207 N HN 0.448 nan 8.380 nan 0.000 0.500 208 R N 3.396 124.039 120.500 0.239 0.000 2.345 208 R HA 0.082 4.428 4.340 0.009 0.000 0.331 208 R C -0.697 175.858 176.300 0.425 0.000 1.067 208 R CA 0.161 56.452 56.100 0.319 0.000 0.962 208 R CB -0.019 30.396 30.300 0.192 0.000 0.987 208 R HN 0.364 nan 8.270 nan 0.000 0.451 209 Y N 3.299 123.723 120.300 0.207 0.000 2.518 209 Y HA 0.298 4.851 4.550 0.006 0.000 0.332 209 Y C -0.461 175.358 175.900 -0.135 0.000 1.276 209 Y CA -0.576 57.547 58.100 0.038 0.000 1.418 209 Y CB 0.781 39.248 38.460 0.011 0.000 1.527 209 Y HN 0.488 nan 8.280 nan 0.000 0.549 210 Y N 0.467 120.376 120.300 -0.652 0.000 2.401 210 Y HA 0.505 5.062 4.550 0.011 0.000 0.330 210 Y C -2.223 173.005 175.900 -1.120 0.000 1.071 210 Y CA -1.332 56.107 58.100 -1.102 0.000 1.049 210 Y CB 0.863 38.124 38.460 -1.998 0.000 1.239 210 Y HN 0.405 nan 8.280 nan 0.000 0.437 211 F N 4.464 123.848 119.950 -0.943 0.000 2.449 211 F HA 0.325 4.854 4.527 0.002 0.000 0.342 211 F C 0.037 175.439 175.800 -0.662 0.000 1.127 211 F CA -1.039 56.581 58.000 -0.632 0.000 0.975 211 F CB 1.398 40.116 39.000 -0.470 0.000 1.146 211 F HN 0.384 nan 8.300 nan 0.000 0.444 212 E N 4.791 124.824 120.200 -0.278 0.000 2.924 212 E HA -0.088 4.268 4.350 0.009 0.000 0.236 212 E C -1.714 174.767 176.600 -0.200 0.000 1.028 212 E CA -0.614 55.668 56.400 -0.197 0.000 0.952 212 E CB 0.286 29.878 29.700 -0.180 0.000 0.918 212 E HN 0.350 nan 8.360 nan 0.000 0.536 213 P HA -0.126 nan 4.420 nan 0.000 0.223 213 P C 0.586 177.927 177.300 0.067 0.000 1.144 213 P CA 1.217 64.282 63.100 -0.058 0.000 0.783 213 P CB 0.294 31.971 31.700 -0.038 0.000 0.771 214 N N -1.890 116.833 118.700 0.038 0.000 2.409 214 N HA 0.007 4.752 4.740 0.009 0.000 0.174 214 N C 0.488 176.096 175.510 0.164 0.000 1.037 214 N CA 1.261 54.385 53.050 0.123 0.000 0.898 214 N CB 0.203 38.730 38.487 0.066 0.000 1.010 214 N HN 0.195 nan 8.380 nan 0.000 0.445 215 T N -3.928 110.565 114.554 -0.103 0.000 3.502 215 T HA 0.523 4.879 4.350 0.009 0.000 0.310 215 T C 0.739 175.079 174.700 -0.600 0.000 0.902 215 T CA 0.218 62.155 62.100 -0.271 0.000 0.964 215 T CB 0.600 69.422 68.868 -0.077 0.000 1.200 215 T HN 0.097 nan 8.240 nan 0.000 0.599 216 A N 1.775 124.149 122.820 -0.745 0.000 4.115 216 A HA -0.232 4.093 4.320 0.009 0.000 0.268 216 A C 0.907 178.358 177.584 -0.221 0.000 0.917 216 A CA 1.506 53.199 52.037 -0.574 0.000 1.090 216 A CB -2.205 16.292 19.000 -0.839 0.000 1.067 216 A HN 0.616 nan 8.150 nan 0.000 0.828 217 M N 0.668 120.073 119.600 -0.326 0.000 2.487 217 M HA 0.132 4.618 4.480 0.009 0.000 0.398 217 M C 1.141 177.262 176.300 -0.297 0.000 1.685 217 M CA 0.975 56.022 55.300 -0.422 0.000 0.988 217 M CB -1.442 30.972 32.600 -0.310 0.000 2.129 217 M HN 0.729 nan 8.290 nan 0.000 0.485 218 G N 3.668 112.303 108.800 -0.274 0.000 2.254 218 G HA2 0.331 4.296 3.960 0.009 0.000 0.253 218 G HA3 0.331 4.296 3.960 0.009 0.000 0.253 218 G C 0.407 175.002 174.900 -0.508 0.000 1.246 218 G CA -0.356 44.378 45.100 -0.611 0.000 0.946 218 G HN 1.002 nan 8.290 nan 0.000 0.474 219 A N 3.736 126.180 122.820 -0.626 0.000 2.511 219 A HA 0.305 4.630 4.320 0.009 0.000 0.242 219 A C 0.640 177.983 177.584 -0.402 0.000 1.069 219 A CA -0.105 51.599 52.037 -0.555 0.000 0.763 219 A CB 0.226 18.703 19.000 -0.871 0.000 1.001 219 A HN 0.710 nan 8.150 nan 0.000 0.498 220 N N 0.921 119.440 118.700 -0.302 0.000 2.354 220 N HA 0.586 5.331 4.740 0.009 0.000 0.287 220 N C 0.170 175.500 175.510 -0.300 0.000 1.016 220 N CA 0.946 53.841 53.050 -0.258 0.000 0.871 220 N CB 1.976 40.340 38.487 -0.205 0.000 1.299 220 N HN 1.328 nan 8.380 nan 0.000 0.482 221 G N 1.274 109.781 108.800 -0.490 0.000 2.526 221 G HA2 -0.239 3.726 3.960 0.009 0.000 0.250 221 G HA3 -0.239 3.726 3.960 0.009 0.000 0.250 221 G C -1.256 173.076 174.900 -0.946 0.000 1.289 221 G CA -0.839 43.808 45.100 -0.756 0.000 0.947 221 G HN 0.480 nan 8.290 nan 0.000 0.517 222 Y N 2.269 122.124 120.300 -0.743 0.000 2.442 222 Y HA 0.578 5.135 4.550 0.013 0.000 0.330 222 Y C 0.547 176.361 175.900 -0.143 0.000 1.129 222 Y CA 0.290 58.223 58.100 -0.278 0.000 1.365 222 Y CB 0.635 39.174 38.460 0.131 0.000 1.233 222 Y HN 0.506 nan 8.280 nan 0.000 0.529 223 K N 3.074 123.130 120.400 -0.573 0.000 2.512 223 K HA 0.422 4.748 4.320 0.009 0.000 0.263 223 K C -1.260 175.095 176.600 -0.409 0.000 0.966 223 K CA -0.836 55.242 56.287 -0.348 0.000 0.851 223 K CB 2.084 34.578 32.500 -0.010 0.000 1.395 223 K HN 0.603 nan 8.250 nan 0.000 0.440 224 T N 1.016 115.445 114.554 -0.208 0.000 2.928 224 T HA 0.736 5.091 4.350 0.009 0.000 0.296 224 T C -1.328 173.378 174.700 0.010 0.000 1.000 224 T CA -0.594 61.443 62.100 -0.105 0.000 0.989 224 T CB 0.253 69.054 68.868 -0.112 0.000 1.005 224 T HN 0.415 nan 8.240 nan 0.000 0.442 225 I N 4.162 124.817 120.570 0.140 0.000 2.534 225 I HA 0.361 4.536 4.170 0.009 0.000 0.286 225 I C -0.593 175.655 176.117 0.220 0.000 1.094 225 I CA -0.637 60.772 61.300 0.181 0.000 1.055 225 I CB 1.972 40.121 38.000 0.250 0.000 1.225 225 I HN 0.639 nan 8.210 nan 0.000 0.435 226 D N 5.012 125.498 120.400 0.144 0.000 2.760 226 D HA -0.195 4.450 4.640 0.009 0.000 0.244 226 D C 0.163 176.508 176.300 0.074 0.000 1.123 226 D CA 0.851 54.918 54.000 0.112 0.000 0.719 226 D CB -0.727 40.152 40.800 0.132 0.000 1.045 226 D HN 0.928 nan 8.370 nan 0.000 0.426 227 N N -1.188 117.539 118.700 0.046 0.000 2.713 227 N HA -0.266 4.479 4.740 0.009 0.000 0.251 227 N C -0.582 174.915 175.510 -0.023 0.000 1.117 227 N CA 1.672 54.730 53.050 0.012 0.000 0.770 227 N CB -0.516 37.975 38.487 0.008 0.000 1.137 227 N HN 0.541 nan 8.380 nan 0.000 0.566 228 K N 0.294 120.678 120.400 -0.026 0.000 2.443 228 K HA 0.349 4.674 4.320 0.009 0.000 0.252 228 K C -0.834 175.546 176.600 -0.367 0.000 0.933 228 K CA -0.757 55.419 56.287 -0.184 0.000 0.792 228 K CB 1.381 33.779 32.500 -0.170 0.000 1.185 228 K HN 0.096 nan 8.250 nan 0.000 0.425 229 N N 2.864 121.282 118.700 -0.471 0.000 2.518 229 N HA 0.402 5.147 4.740 0.009 0.000 0.283 229 N C -0.924 174.054 175.510 -0.887 0.000 1.119 229 N CA 0.157 52.923 53.050 -0.474 0.000 0.983 229 N CB 0.695 39.141 38.487 -0.068 0.000 1.139 229 N HN 0.254 nan 8.380 nan 0.000 0.465 230 F N 0.461 120.122 119.950 -0.482 0.000 2.631 230 F HA 0.259 4.792 4.527 0.011 0.000 0.308 230 F C -0.781 174.351 175.800 -1.113 0.000 1.097 230 F CA -0.965 56.544 58.000 -0.818 0.000 0.952 230 F CB 1.406 39.871 39.000 -0.893 0.000 1.307 230 F HN 0.322 nan 8.300 nan 0.000 0.450 231 Y N 2.864 122.388 120.300 -1.294 0.000 2.464 231 Y HA 0.581 5.137 4.550 0.010 0.000 0.326 231 Y C -1.105 174.301 175.900 -0.822 0.000 0.969 231 Y CA -1.063 56.440 58.100 -0.995 0.000 1.270 231 Y CB 0.350 38.123 38.460 -1.145 0.000 1.103 231 Y HN 0.422 nan 8.280 nan 0.000 0.491 232 F N 4.118 123.669 119.950 -0.665 0.000 2.368 232 F HA 0.618 5.150 4.527 0.008 0.000 0.315 232 F C 0.209 175.696 175.800 -0.523 0.000 1.145 232 F CA -0.641 57.046 58.000 -0.521 0.000 1.095 232 F CB 0.958 39.663 39.000 -0.491 0.000 1.286 232 F HN 0.290 nan 8.300 nan 0.000 0.530 233 R N 1.382 121.780 120.500 -0.171 0.000 2.603 233 R HA 0.180 4.525 4.340 0.009 0.000 0.280 233 R C -1.482 174.714 176.300 -0.174 0.000 1.185 233 R CA -0.566 55.422 56.100 -0.186 0.000 1.039 233 R CB 0.419 30.623 30.300 -0.159 0.000 1.247 233 R HN 0.796 nan 8.270 nan 0.000 0.413 234 N N 2.946 121.538 118.700 -0.179 0.000 2.746 234 N HA -0.187 4.558 4.740 0.009 0.000 0.250 234 N C 0.696 176.084 175.510 -0.204 0.000 1.055 234 N CA 1.805 54.762 53.050 -0.156 0.000 0.699 234 N CB -1.114 37.304 38.487 -0.115 0.000 0.919 234 N HN 1.136 nan 8.380 nan 0.000 0.548 235 G N -1.327 107.270 108.800 -0.337 0.000 2.507 235 G HA2 -0.367 3.599 3.960 0.009 0.000 0.240 235 G HA3 -0.367 3.599 3.960 0.009 0.000 0.240 235 G C 0.172 174.805 174.900 -0.445 0.000 1.119 235 G CA 0.721 45.484 45.100 -0.562 0.000 0.664 235 G HN 0.442 nan 8.290 nan 0.000 0.516 236 L N 2.723 123.697 121.223 -0.415 0.000 2.305 236 L HA 0.447 4.792 4.340 0.009 0.000 0.281 236 L C -1.905 174.924 176.870 -0.069 0.000 1.085 236 L CA -2.065 52.566 54.840 -0.349 0.000 0.813 236 L CB 1.380 43.123 42.059 -0.527 0.000 1.157 236 L HN -0.042 nan 8.230 nan 0.000 0.436 237 P HA 0.031 nan 4.420 nan 0.000 0.268 237 P C -1.125 175.991 177.300 -0.308 0.000 1.205 237 P CA -0.155 62.599 63.100 -0.578 0.000 0.771 237 P CB 0.550 31.925 31.700 -0.543 0.000 0.858 238 Q N 1.978 121.580 119.800 -0.329 0.000 2.214 238 Q HA 0.516 4.861 4.340 0.009 0.000 0.251 238 Q C -0.807 175.231 176.000 0.064 0.000 0.936 238 Q CA -0.727 54.985 55.803 -0.152 0.000 0.894 238 Q CB 0.766 29.313 28.738 -0.319 0.000 1.252 238 Q HN 0.352 nan 8.270 nan 0.000 0.448 239 I N 2.734 123.437 120.570 0.221 0.000 2.371 239 I HA 0.623 4.799 4.170 0.009 0.000 0.282 239 I C 0.207 176.584 176.117 0.434 0.000 1.031 239 I CA -0.074 61.407 61.300 0.301 0.000 1.180 239 I CB 1.430 39.529 38.000 0.164 0.000 1.336 239 I HN 0.706 nan 8.210 nan 0.000 0.467 240 G N 3.799 112.929 108.800 0.550 0.000 2.321 240 G HA2 0.365 4.330 3.960 0.009 0.000 0.296 240 G HA3 0.365 4.330 3.960 0.009 0.000 0.296 240 G C -1.689 173.132 174.900 -0.132 0.000 1.287 240 G CA -0.646 44.503 45.100 0.083 0.000 0.846 240 G HN 0.054 nan 8.290 nan 0.000 0.508 241 V N 1.433 120.970 119.914 -0.629 0.000 2.320 241 V HA 0.568 4.693 4.120 0.009 0.000 0.265 241 V C -0.658 175.117 176.094 -0.532 0.000 1.048 241 V CA -0.074 61.929 62.300 -0.496 0.000 0.865 241 V CB -0.716 30.652 31.823 -0.759 0.000 1.043 241 V HN 0.440 nan 8.190 nan 0.000 0.474 242 F N 2.227 122.151 119.950 -0.044 0.000 2.594 242 F HA 0.576 5.109 4.527 0.010 0.000 0.335 242 F C 0.526 175.995 175.800 -0.553 0.000 1.058 242 F CA -1.114 56.701 58.000 -0.307 0.000 0.981 242 F CB 1.360 39.905 39.000 -0.758 0.000 1.289 242 F HN 0.167 nan 8.300 nan 0.000 0.490 243 K N -0.065 119.926 120.400 -0.683 0.000 2.138 243 K HA 0.627 4.952 4.320 0.009 0.000 0.251 243 K C 0.088 176.367 176.600 -0.536 0.000 1.015 243 K CA 0.006 55.743 56.287 -0.916 0.000 0.917 243 K CB 0.764 32.718 32.500 -0.909 0.000 1.021 243 K HN 0.878 nan 8.250 nan 0.000 0.485 244 G N -0.918 107.541 108.800 -0.569 0.000 2.976 244 G HA2 0.079 4.045 3.960 0.009 0.000 0.276 244 G HA3 0.079 4.045 3.960 0.009 0.000 0.276 244 G C -0.193 174.405 174.900 -0.503 0.000 1.207 244 G CA -0.212 44.395 45.100 -0.822 0.000 0.803 244 G HN 0.506 nan 8.290 nan 0.000 0.572 245 S N -0.885 114.594 115.700 -0.369 0.000 2.503 245 S HA 0.096 4.571 4.470 0.009 0.000 0.217 245 S C 0.896 175.449 174.600 -0.079 0.000 0.999 245 S CA 0.721 58.845 58.200 -0.126 0.000 0.914 245 S CB -0.282 62.923 63.200 0.010 0.000 0.782 245 S HN 0.444 nan 8.310 nan 0.000 0.520 246 N N 0.815 119.459 118.700 -0.093 0.000 2.238 246 N HA 0.307 5.052 4.740 0.009 0.000 0.235 246 N C 0.551 176.031 175.510 -0.049 0.000 1.209 246 N CA 0.420 53.442 53.050 -0.046 0.000 0.879 246 N CB 1.471 39.948 38.487 -0.016 0.000 1.136 246 N HN 0.467 nan 8.380 nan 0.000 0.517 247 G N 1.337 110.075 108.800 -0.103 0.000 2.482 247 G HA2 -0.231 3.734 3.960 0.009 0.000 0.214 247 G HA3 -0.231 3.734 3.960 0.009 0.000 0.214 247 G C -1.100 173.711 174.900 -0.149 0.000 1.271 247 G CA -0.871 44.190 45.100 -0.063 0.000 0.944 247 G HN 0.106 nan 8.290 nan 0.000 0.568 248 F N 3.039 122.902 119.950 -0.145 0.000 2.444 248 F HA 0.509 5.042 4.527 0.010 0.000 0.360 248 F C 1.065 176.804 175.800 -0.102 0.000 1.106 248 F CA 0.106 58.004 58.000 -0.171 0.000 1.170 248 F CB 1.047 39.897 39.000 -0.249 0.000 1.113 248 F HN 0.411 nan 8.300 nan 0.000 0.521 249 E N 2.108 122.244 120.200 -0.107 0.000 2.244 249 E HA 0.211 4.567 4.350 0.009 0.000 0.266 249 E C -1.526 174.804 176.600 -0.449 0.000 0.914 249 E CA -1.151 55.109 56.400 -0.232 0.000 0.794 249 E CB 1.972 31.403 29.700 -0.448 0.000 1.210 249 E HN 0.400 nan 8.360 nan 0.000 0.414 250 Y N 1.913 121.849 120.300 -0.607 0.000 2.404 250 Y HA 0.232 4.788 4.550 0.011 0.000 0.344 250 Y C -1.239 174.285 175.900 -0.628 0.000 0.995 250 Y CA -1.464 56.245 58.100 -0.651 0.000 1.201 250 Y CB -0.025 37.859 38.460 -0.961 0.000 1.151 250 Y HN 0.439 nan 8.280 nan 0.000 0.517 251 F N 6.132 126.054 119.950 -0.048 0.000 2.329 251 F HA 0.559 5.092 4.527 0.010 0.000 0.362 251 F C 0.722 176.301 175.800 -0.368 0.000 1.113 251 F CA -0.595 57.300 58.000 -0.175 0.000 1.212 251 F CB 0.085 39.127 39.000 0.069 0.000 1.509 251 F HN 0.645 nan 8.300 nan 0.000 0.546 252 A N 3.828 126.271 122.820 -0.628 0.000 2.272 252 A HA 0.660 4.985 4.320 0.009 0.000 0.275 252 A C -2.345 175.073 177.584 -0.276 0.000 1.096 252 A CA -1.681 49.900 52.037 -0.759 0.000 0.822 252 A CB 0.179 18.507 19.000 -1.120 0.000 1.088 252 A HN 0.295 nan 8.150 nan 0.000 0.495 253 P HA 0.264 nan 4.420 nan 0.000 0.271 253 P C -0.227 177.016 177.300 -0.095 0.000 1.244 253 P CA 0.224 63.275 63.100 -0.083 0.000 0.793 253 P CB 0.322 31.996 31.700 -0.043 0.000 0.984 254 A N 1.819 124.604 122.820 -0.057 0.000 2.483 254 A HA 0.132 4.457 4.320 0.009 0.000 0.238 254 A C 1.026 178.576 177.584 -0.055 0.000 1.070 254 A CA 0.363 52.367 52.037 -0.055 0.000 0.770 254 A CB -0.887 18.088 19.000 -0.042 0.000 1.008 254 A HN 0.751 nan 8.150 nan 0.000 0.497 255 N N -0.333 118.333 118.700 -0.057 0.000 2.967 255 N HA -0.180 4.565 4.740 0.009 0.000 0.212 255 N C 1.220 176.701 175.510 -0.048 0.000 0.884 255 N CA 1.795 54.818 53.050 -0.045 0.000 1.030 255 N CB -1.582 36.887 38.487 -0.029 0.000 1.018 255 N HN 0.709 nan 8.380 nan 0.000 0.596 256 T N 0.329 114.839 114.554 -0.073 0.000 2.684 256 T HA -0.143 4.213 4.350 0.009 0.000 0.267 256 T C 0.422 175.094 174.700 -0.047 0.000 1.036 256 T CA 1.918 63.977 62.100 -0.068 0.000 1.148 256 T CB -0.065 68.717 68.868 -0.143 0.000 0.863 256 T HN 0.397 nan 8.240 nan 0.000 0.436 257 D N -1.638 118.716 120.400 -0.076 0.000 2.964 257 D HA 0.487 5.133 4.640 0.009 0.000 0.234 257 D C -0.207 176.055 176.300 -0.064 0.000 1.223 257 D CA 0.112 54.081 54.000 -0.052 0.000 0.889 257 D CB 1.126 41.899 40.800 -0.045 0.000 1.609 257 D HN 0.243 nan 8.370 nan 0.000 0.523 258 A N 4.046 126.838 122.820 -0.046 0.000 2.799 258 A HA -0.309 4.016 4.320 0.009 0.000 0.287 258 A C 0.823 178.377 177.584 -0.049 0.000 1.484 258 A CA 1.431 53.440 52.037 -0.046 0.000 0.813 258 A CB -2.449 16.520 19.000 -0.052 0.000 1.009 258 A HN 1.208 nan 8.150 nan 0.000 0.545 259 N N -0.896 117.776 118.700 -0.047 0.000 2.699 259 N HA -0.221 4.524 4.740 0.009 0.000 0.256 259 N C 0.043 175.520 175.510 -0.055 0.000 0.993 259 N CA 1.456 54.478 53.050 -0.047 0.000 0.759 259 N CB -1.436 37.029 38.487 -0.037 0.000 0.906 259 N HN 1.214 nan 8.380 nan 0.000 0.541 260 N N 0.186 118.844 118.700 -0.071 0.000 2.294 260 N HA 0.172 4.918 4.740 0.009 0.000 0.248 260 N C 0.959 176.436 175.510 -0.055 0.000 1.300 260 N CA 0.047 53.053 53.050 -0.074 0.000 0.925 260 N CB 0.627 39.046 38.487 -0.113 0.000 1.188 260 N HN 0.485 nan 8.380 nan 0.000 0.512 261 I N -4.149 116.409 120.570 -0.020 0.000 2.918 261 I HA 0.401 4.576 4.170 0.009 0.000 0.316 261 I C 0.311 176.441 176.117 0.021 0.000 1.001 261 I CA -0.962 60.333 61.300 -0.008 0.000 1.142 261 I CB 0.804 38.787 38.000 -0.028 0.000 1.356 261 I HN 0.398 nan 8.210 nan 0.000 0.524 262 E N 1.574 121.772 120.200 -0.004 0.000 2.467 262 E HA 0.034 4.389 4.350 0.009 0.000 0.264 262 E C 0.983 177.625 176.600 0.069 0.000 1.020 262 E CA 1.277 57.678 56.400 0.001 0.000 0.945 262 E CB 0.383 30.074 29.700 -0.014 0.000 0.942 262 E HN 1.048 nan 8.360 nan 0.000 0.449 263 G N 2.835 111.662 108.800 0.046 0.000 2.269 263 G HA2 -0.366 3.600 3.960 0.009 0.000 0.277 263 G HA3 -0.366 3.600 3.960 0.009 0.000 0.277 263 G C 0.249 175.257 174.900 0.180 0.000 1.008 263 G CA 1.082 46.239 45.100 0.094 0.000 0.774 263 G HN 0.550 nan 8.290 nan 0.000 0.511 264 Q N 0.258 120.104 119.800 0.076 0.000 2.349 264 Q HA 0.661 5.006 4.340 0.009 0.000 0.254 264 Q C 0.823 176.744 176.000 -0.132 0.000 0.980 264 Q CA -0.153 55.520 55.803 -0.217 0.000 0.924 264 Q CB 0.651 29.276 28.738 -0.189 0.000 1.209 264 Q HN 1.025 nan 8.270 nan 0.000 0.445 265 A N 4.604 127.465 122.820 0.068 0.000 2.632 265 A HA 0.234 4.560 4.320 0.009 0.000 0.229 265 A C -0.025 177.414 177.584 -0.243 0.000 1.047 265 A CA 0.532 52.512 52.037 -0.096 0.000 0.754 265 A CB -0.298 18.698 19.000 -0.007 0.000 0.969 265 A HN 0.817 nan 8.150 nan 0.000 0.509 266 I N -1.390 118.985 120.570 -0.325 0.000 2.802 266 I HA 0.631 4.807 4.170 0.009 0.000 0.298 266 I C -0.087 175.912 176.117 -0.196 0.000 1.176 266 I CA -1.200 59.946 61.300 -0.256 0.000 1.025 266 I CB 1.970 39.795 38.000 -0.292 0.000 1.243 266 I HN 0.735 nan 8.210 nan 0.000 0.424 267 R N 2.849 123.276 120.500 -0.122 0.000 2.538 267 R HA 0.182 4.527 4.340 0.009 0.000 0.282 267 R C -1.788 174.498 176.300 -0.023 0.000 1.009 267 R CA 0.554 56.605 56.100 -0.082 0.000 1.063 267 R CB 0.249 30.508 30.300 -0.068 0.000 0.945 267 R HN 0.770 nan 8.270 nan 0.000 0.414 268 Y N 3.394 123.542 120.300 -0.252 0.000 2.266 268 Y HA 0.119 4.674 4.550 0.009 0.000 0.321 268 Y C -1.587 174.149 175.900 -0.273 0.000 1.194 268 Y CA -0.494 57.417 58.100 -0.314 0.000 1.430 268 Y CB 0.717 38.869 38.460 -0.514 0.000 1.240 268 Y HN 0.659 nan 8.280 nan 0.000 0.420 269 Q N 3.435 123.037 119.800 -0.330 0.000 2.257 269 Q HA 0.429 4.774 4.340 0.009 0.000 0.262 269 Q C -0.326 175.466 176.000 -0.347 0.000 0.997 269 Q CA -1.209 54.447 55.803 -0.245 0.000 0.873 269 Q CB 1.225 29.865 28.738 -0.163 0.000 1.312 269 Q HN 0.579 nan 8.270 nan 0.000 0.450 270 N N 2.309 120.820 118.700 -0.315 0.000 2.691 270 N HA -0.245 4.500 4.740 0.009 0.000 0.277 270 N C -0.976 174.257 175.510 -0.461 0.000 1.029 270 N CA 1.400 54.239 53.050 -0.351 0.000 0.798 270 N CB -1.125 37.283 38.487 -0.131 0.000 0.922 270 N HN 0.755 nan 8.380 nan 0.000 0.562 271 R N -2.237 117.777 120.500 -0.810 0.000 2.753 271 R HA 0.461 4.806 4.340 0.009 0.000 0.272 271 R C -1.264 174.727 176.300 -0.515 0.000 1.034 271 R CA -0.901 54.871 56.100 -0.547 0.000 0.869 271 R CB 0.295 30.333 30.300 -0.436 0.000 1.264 271 R HN -0.163 nan 8.270 nan 0.000 0.481 272 F N 0.599 120.485 119.950 -0.108 0.000 2.373 272 F HA 0.656 5.188 4.527 0.009 0.000 0.302 272 F C -0.008 175.815 175.800 0.039 0.000 1.247 272 F CA -0.213 57.764 58.000 -0.040 0.000 1.169 272 F CB 0.953 39.922 39.000 -0.051 0.000 1.309 272 F HN 0.435 nan 8.300 nan 0.000 0.537 273 L N 1.104 122.462 121.223 0.226 0.000 2.751 273 L HA 0.261 4.607 4.340 0.009 0.000 0.261 273 L C -1.553 175.284 176.870 -0.055 0.000 0.927 273 L CA -0.326 54.566 54.840 0.086 0.000 0.968 273 L CB 1.135 43.169 42.059 -0.041 0.000 1.432 273 L HN 0.492 nan 8.230 nan 0.000 0.439 274 H N 6.163 125.297 119.070 0.107 0.000 2.846 274 H HA 0.422 4.983 4.556 0.009 0.000 0.278 274 H C -0.773 174.590 175.328 0.059 0.000 1.117 274 H CA -0.414 55.672 56.048 0.064 0.000 1.406 274 H CB 1.717 31.489 29.762 0.017 0.000 1.445 274 H HN 0.428 nan 8.280 nan 0.000 0.469 275 L N 5.680 126.997 121.223 0.156 0.000 2.445 275 L HA 0.196 4.541 4.340 0.009 0.000 0.252 275 L C 0.018 176.960 176.870 0.120 0.000 1.105 275 L CA -0.093 54.820 54.840 0.120 0.000 0.943 275 L CB -0.045 42.053 42.059 0.065 0.000 1.277 275 L HN 0.775 nan 8.230 nan 0.000 0.465 276 L N 4.610 125.893 121.223 0.099 0.000 3.624 276 L HA -0.177 4.169 4.340 0.009 0.000 0.425 276 L C 0.985 177.893 176.870 0.062 0.000 1.247 276 L CA 0.482 55.369 54.840 0.078 0.000 0.861 276 L CB -1.553 40.555 42.059 0.082 0.000 1.965 276 L HN 0.940 nan 8.230 nan 0.000 0.751 277 G N -0.389 108.447 108.800 0.060 0.000 2.160 277 G HA2 -0.289 3.677 3.960 0.009 0.000 0.251 277 G HA3 -0.289 3.677 3.960 0.009 0.000 0.251 277 G C 0.111 175.018 174.900 0.012 0.000 1.008 277 G CA 0.982 46.105 45.100 0.040 0.000 0.724 277 G HN 0.474 nan 8.290 nan 0.000 0.514 278 K N -1.051 119.351 120.400 0.003 0.000 2.444 278 K HA 0.868 5.193 4.320 0.009 0.000 0.252 278 K C -0.126 176.379 176.600 -0.159 0.000 0.993 278 K CA -0.953 55.259 56.287 -0.126 0.000 0.847 278 K CB 1.963 34.357 32.500 -0.176 0.000 1.340 278 K HN 0.218 nan 8.250 nan 0.000 0.446 279 I N 0.410 120.738 120.570 -0.403 0.000 2.802 279 I HA 0.488 4.663 4.170 0.009 0.000 0.298 279 I C -1.430 174.391 176.117 -0.493 0.000 1.176 279 I CA -0.989 60.134 61.300 -0.294 0.000 1.025 279 I CB 1.518 39.440 38.000 -0.130 0.000 1.243 279 I HN 0.462 nan 8.210 nan 0.000 0.424 280 Y N 2.641 122.850 120.300 -0.152 0.000 2.588 280 Y HA 0.528 5.084 4.550 0.010 0.000 0.343 280 Y C -1.249 174.346 175.900 -0.508 0.000 1.065 280 Y CA -0.996 56.814 58.100 -0.483 0.000 1.038 280 Y CB 1.638 39.776 38.460 -0.536 0.000 1.297 280 Y HN 0.412 nan 8.280 nan 0.000 0.467 281 Y N 1.483 121.148 120.300 -1.058 0.000 2.352 281 Y HA 0.649 5.205 4.550 0.010 0.000 0.339 281 Y C -1.644 173.789 175.900 -0.780 0.000 0.992 281 Y CA -1.697 55.845 58.100 -0.931 0.000 1.100 281 Y CB 0.771 38.596 38.460 -1.058 0.000 1.192 281 Y HN 0.505 nan 8.280 nan 0.000 0.458 282 F N 3.385 122.717 119.950 -1.030 0.000 2.469 282 F HA 0.648 5.180 4.527 0.009 0.000 0.332 282 F C 0.803 176.130 175.800 -0.788 0.000 1.103 282 F CA -0.399 57.196 58.000 -0.676 0.000 0.979 282 F CB 1.754 40.553 39.000 -0.334 0.000 1.137 282 F HN 0.624 nan 8.300 nan 0.000 0.463 283 G N 1.510 110.172 108.800 -0.230 0.000 2.557 283 G HA2 0.102 4.067 3.960 0.009 0.000 0.302 283 G HA3 0.102 4.067 3.960 0.009 0.000 0.302 283 G C 0.585 175.432 174.900 -0.089 0.000 1.311 283 G CA -0.504 44.515 45.100 -0.136 0.000 1.030 283 G HN 0.581 nan 8.290 nan 0.000 0.509 284 N N 0.827 119.490 118.700 -0.062 0.000 2.037 284 N HA -0.219 4.527 4.740 0.009 0.000 0.196 284 N C 2.193 177.677 175.510 -0.044 0.000 1.034 284 N CA 2.103 55.119 53.050 -0.057 0.000 0.861 284 N CB -0.253 38.213 38.487 -0.036 0.000 1.039 284 N HN 0.608 nan 8.380 nan 0.000 0.427 285 N N -0.183 118.502 118.700 -0.025 0.000 2.322 285 N HA -0.141 4.604 4.740 0.009 0.000 0.189 285 N C -0.126 175.382 175.510 -0.004 0.000 1.012 285 N CA 1.557 54.599 53.050 -0.013 0.000 0.880 285 N CB -0.557 37.927 38.487 -0.005 0.000 0.967 285 N HN 0.134 nan 8.380 nan 0.000 0.439 286 S N -2.125 113.585 115.700 0.016 0.000 3.461 286 S HA -0.092 4.384 4.470 0.009 0.000 0.282 286 S C -0.637 174.122 174.600 0.265 0.000 1.262 286 S CA 0.167 58.402 58.200 0.058 0.000 0.853 286 S CB -1.302 61.874 63.200 -0.039 0.000 1.048 286 S HN 0.541 nan 8.310 nan 0.000 0.644 287 K N 1.085 121.636 120.400 0.252 0.000 2.156 287 K HA 0.791 5.116 4.320 0.009 0.000 0.254 287 K C 0.357 176.834 176.600 -0.206 0.000 0.950 287 K CA -0.215 56.200 56.287 0.212 0.000 0.849 287 K CB 1.513 34.042 32.500 0.049 0.000 1.100 287 K HN 0.296 nan 8.250 nan 0.000 0.434 288 A N 1.737 124.067 122.820 -0.816 0.000 2.407 288 A HA 0.342 4.668 4.320 0.009 0.000 0.248 288 A C 0.455 177.624 177.584 -0.692 0.000 1.082 288 A CA -0.551 50.713 52.037 -1.288 0.000 0.785 288 A CB 0.104 18.302 19.000 -1.336 0.000 1.020 288 A HN 0.521 nan 8.150 nan 0.000 0.489 289 V N 0.097 119.603 119.914 -0.680 0.000 3.134 289 V HA 0.893 5.019 4.120 0.009 0.000 0.313 289 V C 0.173 175.987 176.094 -0.468 0.000 1.069 289 V CA 0.084 62.116 62.300 -0.446 0.000 1.048 289 V CB 1.171 32.816 31.823 -0.298 0.000 1.119 289 V HN 1.280 nan 8.190 nan 0.000 0.461 290 T N -1.191 113.176 114.554 -0.312 0.000 2.993 290 T HA 0.792 5.147 4.350 0.009 0.000 0.312 290 T C 0.076 174.599 174.700 -0.294 0.000 1.115 290 T CA 0.072 61.960 62.100 -0.353 0.000 1.027 290 T CB 0.761 69.395 68.868 -0.390 0.000 1.116 290 T HN 2.671 nan 8.240 nan 0.000 0.464 291 G N 1.163 109.636 108.800 -0.545 0.000 2.757 291 G HA2 -0.071 3.895 3.960 0.009 0.000 0.638 291 G HA3 -0.071 3.895 3.960 0.009 0.000 0.638 291 G C -0.605 174.097 174.900 -0.330 0.000 1.344 291 G CA -0.653 44.127 45.100 -0.533 0.000 0.855 291 G HN 0.989 nan 8.290 nan 0.000 0.537 292 W N 0.471 121.833 121.300 0.103 0.000 2.274 292 W HA 0.483 5.149 4.660 0.009 0.000 0.345 292 W C 0.959 177.494 176.519 0.027 0.000 1.265 292 W CA 0.683 58.099 57.345 0.119 0.000 1.293 292 W CB 0.365 29.885 29.460 0.099 0.000 1.175 292 W HN 0.591 nan 8.180 nan 0.000 0.577 293 Q N 1.182 121.157 119.800 0.291 0.000 2.443 293 Q HA 0.153 4.498 4.340 0.009 0.000 0.258 293 Q C -1.282 174.831 176.000 0.188 0.000 0.967 293 Q CA -0.554 55.356 55.803 0.178 0.000 0.951 293 Q CB 2.025 30.868 28.738 0.174 0.000 1.459 293 Q HN 0.334 nan 8.270 nan 0.000 0.415 294 T N 3.290 117.911 114.554 0.113 0.000 2.874 294 T HA 0.600 4.955 4.350 0.009 0.000 0.321 294 T C 0.207 174.951 174.700 0.073 0.000 1.075 294 T CA -0.228 61.932 62.100 0.101 0.000 0.966 294 T CB -0.030 68.867 68.868 0.047 0.000 1.001 294 T HN 0.296 nan 8.240 nan 0.000 0.476 295 I N 3.597 124.281 120.570 0.190 0.000 2.355 295 I HA 0.381 4.557 4.170 0.009 0.000 0.288 295 I C 0.856 177.101 176.117 0.213 0.000 0.999 295 I CA -0.524 60.821 61.300 0.075 0.000 1.163 295 I CB 1.006 38.904 38.000 -0.169 0.000 1.316 295 I HN 0.501 nan 8.210 nan 0.000 0.454 296 N N 4.937 123.704 118.700 0.112 0.000 2.829 296 N HA -0.171 4.575 4.740 0.009 0.000 0.250 296 N C 0.795 176.361 175.510 0.093 0.000 1.090 296 N CA 1.276 54.400 53.050 0.123 0.000 0.781 296 N CB -0.770 37.831 38.487 0.189 0.000 1.124 296 N HN 1.183 nan 8.380 nan 0.000 0.559 297 G N -0.493 108.348 108.800 0.067 0.000 2.147 297 G HA2 -0.310 3.656 3.960 0.009 0.000 0.244 297 G HA3 -0.310 3.656 3.960 0.009 0.000 0.244 297 G C -0.231 174.676 174.900 0.012 0.000 1.005 297 G CA 0.832 45.951 45.100 0.032 0.000 0.713 297 G HN 0.578 nan 8.290 nan 0.000 0.515 298 K N 0.033 120.446 120.400 0.022 0.000 2.376 298 K HA 0.562 4.887 4.320 0.009 0.000 0.257 298 K C 0.030 176.490 176.600 -0.235 0.000 0.939 298 K CA -0.927 55.292 56.287 -0.113 0.000 0.809 298 K CB 2.855 35.292 32.500 -0.105 0.000 1.121 298 K HN 0.011 nan 8.250 nan 0.000 0.425 299 V N 4.533 124.300 119.914 -0.244 0.000 2.470 299 V HA 0.102 4.227 4.120 0.009 0.000 0.276 299 V C -0.693 175.233 176.094 -0.280 0.000 1.040 299 V CA 0.020 62.246 62.300 -0.123 0.000 1.008 299 V CB -0.449 31.365 31.823 -0.016 0.000 0.990 299 V HN 0.539 nan 8.190 nan 0.000 0.477 300 Y N 4.164 124.495 120.300 0.053 0.000 2.446 300 Y HA 0.537 5.092 4.550 0.009 0.000 0.338 300 Y C -0.459 175.252 175.900 -0.316 0.000 1.055 300 Y CA -0.791 57.185 58.100 -0.207 0.000 1.101 300 Y CB 1.739 39.877 38.460 -0.537 0.000 1.221 300 Y HN 0.598 nan 8.280 nan 0.000 0.460 301 Y N 3.295 123.231 120.300 -0.606 0.000 2.338 301 Y HA 0.543 5.098 4.550 0.009 0.000 0.328 301 Y C -1.941 173.335 175.900 -1.038 0.000 0.965 301 Y CA -1.591 55.916 58.100 -0.989 0.000 1.208 301 Y CB 0.451 37.994 38.460 -1.529 0.000 1.132 301 Y HN 0.466 nan 8.280 nan 0.000 0.469 302 F N 6.153 125.515 119.950 -0.980 0.000 2.404 302 F HA 0.379 4.911 4.527 0.010 0.000 0.354 302 F C 0.046 175.224 175.800 -1.037 0.000 1.122 302 F CA -1.131 56.362 58.000 -0.845 0.000 1.080 302 F CB 0.889 39.518 39.000 -0.619 0.000 1.131 302 F HN 0.315 nan 8.300 nan 0.000 0.471 303 M N 4.721 123.949 119.600 -0.620 0.000 2.240 303 M HA -0.032 4.454 4.480 0.009 0.000 0.346 303 M C -1.365 174.686 176.300 -0.414 0.000 1.236 303 M CA -1.044 53.979 55.300 -0.462 0.000 0.986 303 M CB 0.023 32.459 32.600 -0.275 0.000 1.786 303 M HN 0.300 nan 8.290 nan 0.000 0.457 304 P HA -0.163 nan 4.420 nan 0.000 0.214 304 P C 0.588 177.810 177.300 -0.131 0.000 1.163 304 P CA 1.501 64.483 63.100 -0.197 0.000 0.889 304 P CB 0.179 31.844 31.700 -0.059 0.000 0.790 305 D N -2.282 118.100 120.400 -0.029 0.000 2.349 305 D HA 0.019 4.665 4.640 0.009 0.000 0.215 305 D C 1.255 177.658 176.300 0.172 0.000 1.016 305 D CA 1.115 55.192 54.000 0.127 0.000 0.870 305 D CB 0.060 40.918 40.800 0.097 0.000 0.917 305 D HN 0.310 nan 8.370 nan 0.000 0.524 306 T N -2.241 112.290 114.554 -0.039 0.000 3.019 306 T HA 0.427 4.783 4.350 0.009 0.000 0.247 306 T C 1.535 176.117 174.700 -0.198 0.000 0.992 306 T CA 0.569 62.658 62.100 -0.018 0.000 1.036 306 T CB 0.971 69.791 68.868 -0.080 0.000 1.063 306 T HN 0.079 nan 8.240 nan 0.000 0.476 307 A N 1.269 123.784 122.820 -0.508 0.000 3.930 307 A HA -0.207 4.118 4.320 0.009 0.000 0.267 307 A C 0.612 177.932 177.584 -0.441 0.000 0.971 307 A CA 1.217 52.918 52.037 -0.561 0.000 1.197 307 A CB -2.564 16.059 19.000 -0.627 0.000 1.073 307 A HN 0.577 nan 8.150 nan 0.000 0.871 308 M N 0.782 120.114 119.600 -0.448 0.000 2.268 308 M HA 0.389 4.875 4.480 0.009 0.000 0.349 308 M C 0.970 177.023 176.300 -0.412 0.000 1.485 308 M CA 0.590 55.510 55.300 -0.633 0.000 1.094 308 M CB 0.484 32.826 32.600 -0.430 0.000 1.843 308 M HN 0.900 nan 8.290 nan 0.000 0.460 309 A N 3.448 126.116 122.820 -0.254 0.000 2.586 309 A HA 0.366 4.692 4.320 0.009 0.000 0.231 309 A C 0.431 177.643 177.584 -0.619 0.000 1.055 309 A CA -0.037 51.832 52.037 -0.280 0.000 0.756 309 A CB 0.059 18.986 19.000 -0.121 0.000 0.988 309 A HN 0.919 nan 8.150 nan 0.000 0.509 310 A N 1.363 123.572 122.820 -1.019 0.000 2.347 310 A HA 0.629 4.955 4.320 0.009 0.000 0.287 310 A C 0.520 177.409 177.584 -1.159 0.000 1.199 310 A CA 0.465 51.504 52.037 -1.664 0.000 0.851 310 A CB -0.368 17.130 19.000 -2.503 0.000 1.118 310 A HN 2.342 nan 8.150 nan 0.000 0.525 311 A N 1.452 123.997 122.820 -0.458 0.000 2.533 311 A HA 0.831 5.157 4.320 0.009 0.000 0.293 311 A C 0.982 178.712 177.584 0.244 0.000 1.228 311 A CA -0.035 52.010 52.037 0.015 0.000 0.689 311 A CB -0.009 18.978 19.000 -0.021 0.000 1.303 311 A HN 2.513 nan 8.150 nan 0.000 0.444 312 G N -2.037 106.804 108.800 0.069 0.000 2.245 312 G HA2 0.331 4.296 3.960 0.009 0.000 0.264 312 G HA3 0.331 4.296 3.960 0.009 0.000 0.264 312 G C 1.614 176.431 174.900 -0.138 0.000 0.985 312 G CA 1.404 46.504 45.100 -0.001 0.000 0.625 312 G HN 2.916 nan 8.290 nan 0.000 0.536 313 G N -1.552 107.085 108.800 -0.272 0.000 2.356 313 G HA2 0.441 4.406 3.960 0.009 0.000 0.266 313 G HA3 0.441 4.406 3.960 0.009 0.000 0.266 313 G C -0.623 174.068 174.900 -0.347 0.000 1.312 313 G CA -0.437 44.335 45.100 -0.547 0.000 0.922 313 G HN 0.968 nan 8.290 nan 0.000 0.480 314 L N 0.469 121.633 121.223 -0.097 0.000 2.513 314 L HA 0.424 4.769 4.340 0.009 0.000 0.272 314 L C -0.571 176.150 176.870 -0.248 0.000 1.187 314 L CA 0.442 55.313 54.840 0.051 0.000 0.895 314 L CB -0.092 42.035 42.059 0.113 0.000 1.147 314 L HN 0.345 nan 8.230 nan 0.000 0.483 315 F N 1.372 121.472 119.950 0.250 0.000 2.556 315 F HA 0.329 4.861 4.527 0.009 0.000 0.314 315 F C 0.208 176.134 175.800 0.210 0.000 1.106 315 F CA -0.821 57.293 58.000 0.191 0.000 0.911 315 F CB 1.672 40.770 39.000 0.163 0.000 1.190 315 F HN 0.378 nan 8.300 nan 0.000 0.448 316 E N 4.253 124.621 120.200 0.280 0.000 2.152 316 E HA 0.421 4.776 4.350 0.009 0.000 0.285 316 E C -0.867 175.864 176.600 0.218 0.000 1.043 316 E CA -0.101 56.419 56.400 0.200 0.000 0.839 316 E CB 1.321 31.087 29.700 0.111 0.000 1.069 316 E HN 0.428 nan 8.360 nan 0.000 0.399 317 I N 3.169 123.911 120.570 0.288 0.000 2.447 317 I HA 0.077 4.253 4.170 0.009 0.000 0.287 317 I C -0.417 175.856 176.117 0.259 0.000 1.023 317 I CA -0.566 60.847 61.300 0.189 0.000 1.083 317 I CB 1.578 39.552 38.000 -0.044 0.000 1.245 317 I HN 0.421 nan 8.210 nan 0.000 0.434 318 D N 5.845 126.334 120.400 0.149 0.000 2.704 318 D HA -0.210 4.435 4.640 0.009 0.000 0.232 318 D C 1.161 177.538 176.300 0.128 0.000 1.183 318 D CA 1.573 55.662 54.000 0.148 0.000 0.647 318 D CB -0.634 40.278 40.800 0.186 0.000 1.013 318 D HN 1.166 nan 8.370 nan 0.000 0.415 319 G N -2.198 106.659 108.800 0.095 0.000 2.205 319 G HA2 -0.309 3.657 3.960 0.009 0.000 0.261 319 G HA3 -0.309 3.657 3.960 0.009 0.000 0.261 319 G C 0.340 175.251 174.900 0.019 0.000 0.980 319 G CA 0.429 45.561 45.100 0.054 0.000 0.632 319 G HN 0.642 nan 8.290 nan 0.000 0.533 320 V N 1.754 121.676 119.914 0.014 0.000 2.735 320 V HA 0.730 4.855 4.120 0.009 0.000 0.310 320 V C 0.373 176.311 176.094 -0.261 0.000 1.061 320 V CA -0.544 61.670 62.300 -0.144 0.000 0.913 320 V CB 2.071 33.776 31.823 -0.196 0.000 1.005 320 V HN 0.728 nan 8.190 nan 0.000 0.428 321 I N 2.380 122.757 120.570 -0.322 0.000 2.437 321 I HA 0.735 4.910 4.170 0.009 0.000 0.298 321 I C -1.474 174.400 176.117 -0.405 0.000 0.984 321 I CA -0.275 60.907 61.300 -0.196 0.000 1.214 321 I CB 1.540 39.527 38.000 -0.021 0.000 1.365 321 I HN 0.584 nan 8.210 nan 0.000 0.469 322 Y N 5.312 125.726 120.300 0.189 0.000 2.524 322 Y HA 0.502 5.058 4.550 0.009 0.000 0.344 322 Y C -0.770 175.231 175.900 0.168 0.000 1.012 322 Y CA -0.982 57.181 58.100 0.105 0.000 1.068 322 Y CB 1.516 39.981 38.460 0.009 0.000 1.249 322 Y HN 0.546 nan 8.280 nan 0.000 0.468 323 F N 3.026 122.999 119.950 0.037 0.000 2.415 323 F HA 0.654 5.187 4.527 0.009 0.000 0.348 323 F C -1.503 174.242 175.800 -0.091 0.000 1.119 323 F CA -1.065 56.976 58.000 0.069 0.000 1.069 323 F CB 0.314 39.325 39.000 0.019 0.000 1.124 323 F HN 0.291 nan 8.300 nan 0.000 0.472 324 F N 3.155 122.847 119.950 -0.431 0.000 2.523 324 F HA 0.670 5.203 4.527 0.009 0.000 0.329 324 F C 0.849 176.328 175.800 -0.534 0.000 1.061 324 F CA -0.686 57.141 58.000 -0.288 0.000 0.967 324 F CB 1.290 40.238 39.000 -0.087 0.000 1.218 324 F HN 0.577 nan 8.300 nan 0.000 0.480 325 G N -0.022 108.781 108.800 0.005 0.000 2.547 325 G HA2 0.413 4.378 3.960 0.009 0.000 0.291 325 G HA3 0.413 4.378 3.960 0.009 0.000 0.291 325 G C 0.824 175.746 174.900 0.038 0.000 1.211 325 G CA -0.436 44.681 45.100 0.028 0.000 0.950 325 G HN 0.664 nan 8.290 nan 0.000 0.504 326 V N -0.814 119.129 119.914 0.047 0.000 2.568 326 V HA -0.135 3.991 4.120 0.009 0.000 0.253 326 V C 1.863 177.990 176.094 0.055 0.000 1.072 326 V CA 2.218 64.544 62.300 0.043 0.000 1.084 326 V CB -0.762 31.084 31.823 0.038 0.000 0.676 326 V HN 0.687 nan 8.190 nan 0.000 0.469 327 D N 0.225 120.671 120.400 0.077 0.000 2.339 327 D HA 0.242 4.887 4.640 0.009 0.000 0.217 327 D C 1.699 178.116 176.300 0.196 0.000 1.050 327 D CA 0.710 54.777 54.000 0.112 0.000 0.856 327 D CB 0.192 41.053 40.800 0.101 0.000 0.922 327 D HN 0.738 nan 8.370 nan 0.000 0.518 328 G N -0.018 108.876 108.800 0.157 0.000 2.176 328 G HA2 -0.285 3.680 3.960 0.009 0.000 0.253 328 G HA3 -0.285 3.680 3.960 0.009 0.000 0.253 328 G C 0.268 175.325 174.900 0.262 0.000 0.979 328 G CA 0.208 45.414 45.100 0.176 0.000 0.641 328 G HN 0.398 nan 8.290 nan 0.000 0.530 329 V N 1.193 121.154 119.914 0.079 0.000 2.521 329 V HA 0.280 4.405 4.120 0.009 0.000 0.286 329 V C 1.150 177.201 176.094 -0.072 0.000 1.034 329 V CA 0.170 62.321 62.300 -0.249 0.000 1.045 329 V CB 1.278 32.943 31.823 -0.265 0.000 0.974 329 V HN 0.469 nan 8.190 nan 0.000 0.480 330 K N 4.034 124.343 120.400 -0.152 0.000 2.430 330 K HA 0.274 4.599 4.320 0.009 0.000 0.280 330 K C 0.339 176.853 176.600 -0.142 0.000 1.063 330 K CA 0.023 56.118 56.287 -0.319 0.000 1.071 330 K CB 0.170 32.505 32.500 -0.275 0.000 0.899 330 K HN 0.920 nan 8.250 nan 0.000 0.473 331 A N 6.832 129.626 122.820 -0.043 0.000 2.343 331 A HA 0.296 4.621 4.320 0.009 0.000 0.305 331 A C -2.050 175.544 177.584 0.018 0.000 1.308 331 A CA -1.433 50.631 52.037 0.045 0.000 0.949 331 A CB -0.172 18.939 19.000 0.185 0.000 1.148 331 A HN 0.668 nan 8.150 nan 0.000 0.545 332 P HA 0.000 nan 4.420 nan 0.000 0.216 332 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 332 P CB 0.000 31.675 31.700 -0.041 0.000 0.726