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 3pvg_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLXGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAENS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.749 174.600 0.249 0.000 1.055 7 S CA 0.000 58.388 58.200 0.313 0.000 1.107 7 S CB 0.000 63.463 63.200 0.439 0.000 0.593 8 K N 1.986 122.533 120.400 0.246 0.000 2.477 8 K HA 0.802 5.153 4.320 0.053 0.000 0.255 8 K C -0.307 176.411 176.600 0.197 0.000 0.952 8 K CA -0.659 55.781 56.287 0.255 0.000 0.826 8 K CB 1.830 34.452 32.500 0.203 0.000 1.331 8 K HN 0.869 nan 8.250 nan 0.000 0.437 9 A N 2.385 125.275 122.820 0.117 0.000 2.531 9 A HA 0.089 4.441 4.320 0.053 0.000 0.236 9 A C 0.476 178.101 177.584 0.068 0.000 1.062 9 A CA 0.251 52.267 52.037 -0.035 0.000 0.760 9 A CB 0.199 19.014 19.000 -0.309 0.000 0.995 9 A HN 0.922 nan 8.150 nan 0.000 0.501 10 R N 0.444 120.975 120.500 0.052 0.000 2.275 10 R HA 0.121 4.493 4.340 0.053 0.000 0.199 10 R C 0.223 176.512 176.300 -0.019 0.000 0.989 10 R CA 1.022 57.141 56.100 0.032 0.000 1.016 10 R CB -0.154 30.161 30.300 0.025 0.000 0.918 10 R HN 0.720 nan 8.270 nan 0.000 0.473 11 V N -4.712 115.168 119.914 -0.057 0.000 3.040 11 V HA 0.333 4.484 4.120 0.053 0.000 0.312 11 V C -0.621 175.428 176.094 -0.075 0.000 1.115 11 V CA -1.341 60.811 62.300 -0.246 0.000 0.998 11 V CB 1.415 32.896 31.823 -0.569 0.000 1.042 11 V HN 0.335 nan 8.190 nan 0.000 0.433 12 Y N 0.204 120.532 120.300 0.046 0.000 3.978 12 Y HA -0.281 4.301 4.550 0.053 0.000 0.219 12 Y C 1.671 177.737 175.900 0.276 0.000 1.153 12 Y CA 0.743 58.885 58.100 0.069 0.000 1.718 12 Y CB -2.131 36.219 38.460 -0.184 0.000 1.541 12 Y HN 1.048 nan 8.280 nan 0.000 0.640 13 A N 0.204 123.242 122.820 0.363 0.000 1.968 13 A HA -0.129 4.223 4.320 0.053 0.000 0.217 13 A C 1.866 179.674 177.584 0.374 0.000 1.169 13 A CA 1.602 53.911 52.037 0.454 0.000 0.638 13 A CB -0.267 18.930 19.000 0.329 0.000 0.812 13 A HN 0.489 nan 8.150 nan 0.000 0.446 14 D N -0.695 119.859 120.400 0.257 0.000 2.342 14 D HA 0.116 4.788 4.640 0.053 0.000 0.221 14 D C 1.160 177.558 176.300 0.165 0.000 1.101 14 D CA 0.299 54.405 54.000 0.178 0.000 0.837 14 D CB -0.492 40.384 40.800 0.128 0.000 0.938 14 D HN 0.141 nan 8.370 nan 0.000 0.508 15 V N 1.024 121.067 119.914 0.215 0.000 2.295 15 V HA -0.242 3.910 4.120 0.053 0.000 0.246 15 V C 2.044 178.215 176.094 0.129 0.000 1.049 15 V CA 1.717 64.104 62.300 0.144 0.000 1.024 15 V CB -0.514 31.394 31.823 0.142 0.000 0.648 15 V HN 0.320 nan 8.190 nan 0.000 0.447 16 N N -0.054 118.743 118.700 0.163 0.000 2.396 16 N HA -0.061 4.711 4.740 0.053 0.000 0.180 16 N C 1.717 177.314 175.510 0.144 0.000 1.028 16 N CA 0.951 54.106 53.050 0.175 0.000 0.893 16 N CB -0.041 38.420 38.487 -0.045 0.000 0.967 16 N HN 0.372 nan 8.380 nan 0.000 0.440 17 V N 1.468 121.439 119.914 0.095 0.000 2.343 17 V HA -0.137 4.015 4.120 0.053 0.000 0.247 17 V C 2.280 178.456 176.094 0.138 0.000 1.051 17 V CA 1.208 63.567 62.300 0.098 0.000 1.036 17 V CB -0.352 31.512 31.823 0.069 0.000 0.654 17 V HN 0.225 nan 8.190 nan 0.000 0.451 18 L N -1.199 120.095 121.223 0.118 0.000 2.270 18 L HA 0.054 4.425 4.340 0.053 0.000 0.210 18 L C 1.469 178.397 176.870 0.097 0.000 1.104 18 L CA 0.539 55.434 54.840 0.092 0.000 0.804 18 L CB -0.158 41.938 42.059 0.061 0.000 0.937 18 L HN 0.211 nan 8.230 nan 0.000 0.450 19 R N 0.324 120.899 120.500 0.125 0.000 2.615 19 R HA 0.221 4.593 4.340 0.053 0.000 0.270 19 R C -2.136 174.267 176.300 0.172 0.000 1.081 19 R CA -1.821 54.328 56.100 0.083 0.000 1.154 19 R CB -0.073 30.182 30.300 -0.074 0.000 1.063 19 R HN -0.143 nan 8.270 nan 0.000 0.519 20 P HA -0.061 nan 4.420 nan 0.000 0.267 20 P C -0.013 177.232 177.300 -0.091 0.000 1.200 20 P CA 0.137 63.252 63.100 0.026 0.000 0.772 20 P CB 0.564 32.262 31.700 -0.003 0.000 0.855 21 K N 3.071 123.330 120.400 -0.234 0.000 2.152 21 K HA -0.221 4.131 4.320 0.053 0.000 0.206 21 K C 1.641 177.617 176.600 -1.040 0.000 1.048 21 K CA 1.636 57.446 56.287 -0.794 0.000 0.933 21 K CB -0.011 32.173 32.500 -0.525 0.000 0.721 21 K HN 0.574 nan 8.250 nan 0.000 0.447 22 E N -0.383 119.523 120.200 -0.491 0.000 2.204 22 E HA -0.264 4.118 4.350 0.053 0.000 0.195 22 E C 1.853 178.285 176.600 -0.280 0.000 0.990 22 E CA 0.998 57.179 56.400 -0.364 0.000 0.821 22 E CB -0.613 28.973 29.700 -0.189 0.000 0.750 22 E HN 0.498 nan 8.360 nan 0.000 0.477 23 Y N 2.020 122.142 120.300 -0.297 0.000 2.128 23 Y HA -0.244 4.338 4.550 0.053 0.000 0.284 23 Y C 1.999 177.821 175.900 -0.130 0.000 1.154 23 Y CA 2.462 60.508 58.100 -0.090 0.000 1.149 23 Y CB -0.326 38.169 38.460 0.059 0.000 0.976 23 Y HN 0.335 nan 8.280 nan 0.000 0.505 24 W N -1.203 119.944 121.300 -0.255 0.000 3.058 24 W HA 0.238 4.929 4.660 0.053 0.000 0.306 24 W C -0.034 176.075 176.519 -0.684 0.000 1.188 24 W CA 0.245 57.038 57.345 -0.920 0.000 1.651 24 W CB -0.502 28.697 29.460 -0.435 0.000 1.051 24 W HN 0.034 nan 8.180 nan 0.000 0.592 25 D N 2.486 122.449 120.400 -0.728 0.000 2.551 25 D HA -0.028 4.644 4.640 0.053 0.000 0.223 25 D C 1.140 177.224 176.300 -0.360 0.000 1.144 25 D CA -0.444 53.215 54.000 -0.569 0.000 1.025 25 D CB -0.530 39.783 40.800 -0.812 0.000 1.085 25 D HN 0.286 nan 8.370 nan 0.000 0.506 26 Y N 0.561 120.758 120.300 -0.170 0.000 2.421 26 Y HA 0.064 4.646 4.550 0.053 0.000 0.292 26 Y C 1.570 177.446 175.900 -0.040 0.000 1.136 26 Y CA 0.545 58.604 58.100 -0.068 0.000 1.255 26 Y CB -0.446 38.063 38.460 0.083 0.000 0.991 26 Y HN 0.191 nan 8.280 nan 0.000 0.552 27 E N 0.905 120.914 120.200 -0.317 0.000 2.268 27 E HA -0.085 4.296 4.350 0.053 0.000 0.195 27 E C 2.085 178.628 176.600 -0.095 0.000 0.995 27 E CA 0.723 57.036 56.400 -0.145 0.000 0.836 27 E CB -0.118 29.449 29.700 -0.222 0.000 0.763 27 E HN 0.652 nan 8.360 nan 0.000 0.491 28 A N 0.993 123.729 122.820 -0.140 0.000 2.238 28 A HA 0.024 4.375 4.320 0.053 0.000 0.208 28 A C 0.937 178.471 177.584 -0.084 0.000 1.177 28 A CA -0.158 51.808 52.037 -0.119 0.000 0.804 28 A CB -0.193 18.706 19.000 -0.168 0.000 0.823 28 A HN 0.160 nan 8.150 nan 0.000 0.482 29 L N 0.756 121.946 121.223 -0.055 0.000 2.453 29 L HA 0.282 4.654 4.340 0.053 0.000 0.272 29 L C -0.291 176.548 176.870 -0.053 0.000 1.182 29 L CA 1.029 55.839 54.840 -0.050 0.000 0.858 29 L CB 0.570 42.616 42.059 -0.021 0.000 1.120 29 L HN 0.068 nan 8.230 nan 0.000 0.474 30 T N 5.152 119.663 114.554 -0.071 0.000 2.788 30 T HA 0.381 4.763 4.350 0.053 0.000 0.296 30 T C -0.249 174.366 174.700 -0.142 0.000 1.009 30 T CA -0.422 61.635 62.100 -0.072 0.000 0.949 30 T CB 0.792 69.632 68.868 -0.047 0.000 0.946 30 T HN 0.421 nan 8.240 nan 0.000 0.453 31 V N 4.833 124.612 119.914 -0.225 0.000 2.572 31 V HA 0.123 4.275 4.120 0.053 0.000 0.291 31 V C 0.311 176.082 176.094 -0.538 0.000 1.039 31 V CA -0.220 61.785 62.300 -0.491 0.000 1.055 31 V CB 0.832 32.117 31.823 -0.896 0.000 0.969 31 V HN 0.705 nan 8.190 nan 0.000 0.482 32 Q N 4.223 123.757 119.800 -0.443 0.000 2.465 32 Q HA 0.247 4.618 4.340 0.053 0.000 0.237 32 Q C -0.860 175.007 176.000 -0.222 0.000 1.051 32 Q CA -0.121 55.532 55.803 -0.251 0.000 0.874 32 Q CB 0.926 29.590 28.738 -0.123 0.000 1.207 32 Q HN 0.696 nan 8.270 nan 0.000 0.508 33 W N 1.486 122.792 121.300 0.010 0.000 2.266 33 W HA 0.416 5.109 4.660 0.054 0.000 0.317 33 W C 1.284 177.820 176.519 0.028 0.000 1.310 33 W CA -0.289 57.066 57.345 0.017 0.000 1.207 33 W CB 0.637 30.109 29.460 0.019 0.000 1.199 33 W HN 0.596 nan 8.180 nan 0.000 0.544 34 G N 1.388 110.350 108.800 0.270 0.000 2.489 34 G HA2 0.264 4.256 3.960 0.053 0.000 0.271 34 G HA3 0.264 4.256 3.960 0.053 0.000 0.271 34 G C -0.984 174.040 174.900 0.206 0.000 1.427 34 G CA -0.532 44.694 45.100 0.211 0.000 1.057 34 G HN 0.399 nan 8.290 nan 0.000 0.532 35 E N -0.842 119.458 120.200 0.167 0.000 2.081 35 E HA 0.188 4.570 4.350 0.053 0.000 0.276 35 E C 1.159 177.836 176.600 0.128 0.000 0.950 35 E CA -0.358 56.103 56.400 0.103 0.000 0.776 35 E CB 1.299 31.015 29.700 0.027 0.000 1.094 35 E HN 0.488 nan 8.360 nan 0.000 0.402 36 Q N 3.198 123.073 119.800 0.125 0.000 2.152 36 Q HA -0.208 4.164 4.340 0.053 0.000 0.206 36 Q C 0.169 176.218 176.000 0.082 0.000 0.985 36 Q CA 1.861 57.747 55.803 0.139 0.000 0.863 36 Q CB 0.215 29.001 28.738 0.080 0.000 0.904 36 Q HN 0.630 nan 8.270 nan 0.000 0.422 37 D N 0.457 120.862 120.400 0.008 0.000 2.378 37 D HA -0.088 4.584 4.640 0.053 0.000 0.227 37 D C 0.650 176.872 176.300 -0.129 0.000 1.012 37 D CA 0.510 54.487 54.000 -0.039 0.000 0.905 37 D CB -0.083 40.694 40.800 -0.038 0.000 0.895 37 D HN 0.262 nan 8.370 nan 0.000 0.532 38 D N -0.693 119.545 120.400 -0.271 0.000 2.347 38 D HA -0.065 4.607 4.640 0.053 0.000 0.215 38 D C -0.213 175.626 176.300 -0.768 0.000 0.976 38 D CA 0.582 54.236 54.000 -0.577 0.000 0.884 38 D CB 0.179 40.421 40.800 -0.930 0.000 0.915 38 D HN 0.291 nan 8.370 nan 0.000 0.526 39 Y N 0.128 120.437 120.300 0.015 0.000 2.361 39 Y HA 0.322 4.904 4.550 0.054 0.000 0.337 39 Y C 0.091 175.993 175.900 0.004 0.000 0.965 39 Y CA -1.190 56.921 58.100 0.019 0.000 1.091 39 Y CB 1.517 39.997 38.460 0.034 0.000 1.182 39 Y HN -0.281 nan 8.280 nan 0.000 0.450 40 E N 2.209 122.486 120.200 0.128 0.000 2.238 40 E HA 0.654 5.036 4.350 0.053 0.000 0.267 40 E C -1.633 175.000 176.600 0.056 0.000 0.887 40 E CA -0.885 55.550 56.400 0.057 0.000 0.769 40 E CB 1.877 31.590 29.700 0.020 0.000 1.187 40 E HN 0.439 nan 8.360 nan 0.000 0.416 41 V N 4.412 124.323 119.914 -0.006 0.000 2.637 41 V HA 0.013 4.165 4.120 0.053 0.000 0.296 41 V C 0.825 176.941 176.094 0.037 0.000 1.046 41 V CA 0.060 62.347 62.300 -0.022 0.000 1.066 41 V CB 1.302 32.980 31.823 -0.241 0.000 0.968 41 V HN 0.765 nan 8.190 nan 0.000 0.483 42 V N 4.944 124.919 119.914 0.102 0.000 2.806 42 V HA 0.264 4.415 4.120 0.053 0.000 0.239 42 V C 0.490 176.664 176.094 0.133 0.000 1.113 42 V CA 0.734 63.090 62.300 0.092 0.000 1.137 42 V CB 0.123 31.989 31.823 0.072 0.000 0.865 42 V HN 1.002 nan 8.190 nan 0.000 0.482 43 R N 0.043 120.670 120.500 0.213 0.000 2.634 43 R HA 0.443 4.815 4.340 0.053 0.000 0.263 43 R C -1.016 175.468 176.300 0.306 0.000 1.060 43 R CA -0.805 55.433 56.100 0.230 0.000 0.898 43 R CB 1.608 31.989 30.300 0.135 0.000 1.253 43 R HN -0.004 nan 8.270 nan 0.000 0.461 44 K N 1.293 121.844 120.400 0.251 0.000 2.401 44 K HA 0.133 4.485 4.320 0.053 0.000 0.278 44 K C 0.633 177.166 176.600 -0.112 0.000 1.018 44 K CA 0.109 56.323 56.287 -0.122 0.000 0.981 44 K CB 1.059 33.469 32.500 -0.151 0.000 0.933 44 K HN 0.586 nan 8.250 nan 0.000 0.477 45 V N 0.192 119.994 119.914 -0.188 0.000 3.485 45 V HA 0.473 4.625 4.120 0.053 0.000 0.280 45 V C 0.403 176.433 176.094 -0.107 0.000 1.495 45 V CA 0.391 62.642 62.300 -0.082 0.000 1.018 45 V CB 0.387 32.210 31.823 -0.001 0.000 0.818 45 V HN 0.750 nan 8.190 nan 0.000 0.436 46 G N 0.767 109.457 108.800 -0.183 0.000 2.559 46 G HA2 0.759 4.751 3.960 0.053 0.000 0.291 46 G HA3 0.759 4.751 3.960 0.053 0.000 0.291 46 G C -1.603 173.206 174.900 -0.152 0.000 1.424 46 G CA -0.449 44.579 45.100 -0.121 0.000 0.786 46 G HN 0.792 nan 8.290 nan 0.000 0.485 47 R N -1.373 119.079 120.500 -0.079 0.000 2.690 47 R HA 0.859 5.231 4.340 0.053 0.000 0.269 47 R C -0.188 176.095 176.300 -0.028 0.000 1.037 47 R CA -0.133 55.929 56.100 -0.062 0.000 0.877 47 R CB 1.005 31.266 30.300 -0.064 0.000 1.255 47 R HN 1.841 nan 8.270 nan 0.000 0.467 48 G N 0.455 109.240 108.800 -0.024 0.000 2.619 48 G HA2 0.259 4.251 3.960 0.053 0.000 0.305 48 G HA3 0.259 4.251 3.960 0.053 0.000 0.305 48 G C -0.779 174.064 174.900 -0.095 0.000 1.330 48 G CA -0.642 44.432 45.100 -0.043 0.000 0.789 48 G HN 0.579 nan 8.290 nan 0.000 0.487 49 K N -1.382 118.884 120.400 -0.223 0.000 2.209 49 K HA -0.043 4.308 4.320 0.053 0.000 0.204 49 K C 1.066 177.367 176.600 -0.499 0.000 1.048 49 K CA 1.690 57.709 56.287 -0.446 0.000 0.940 49 K CB -0.167 31.846 32.500 -0.813 0.000 0.729 49 K HN 0.477 nan 8.250 nan 0.000 0.451 50 Y N -0.848 119.466 120.300 0.023 0.000 2.481 50 Y HA 0.205 4.787 4.550 0.053 0.000 0.247 50 Y C 0.104 176.038 175.900 0.056 0.000 1.151 50 Y CA -0.365 57.758 58.100 0.038 0.000 1.238 50 Y CB 0.967 39.447 38.460 0.033 0.000 1.179 50 Y HN -0.025 nan 8.280 nan 0.000 0.524 51 S N -1.138 114.655 115.700 0.155 0.000 2.567 51 S HA 0.533 5.035 4.470 0.053 0.000 0.270 51 S C -1.286 173.367 174.600 0.088 0.000 1.152 51 S CA -1.150 57.137 58.200 0.145 0.000 0.835 51 S CB 2.438 65.737 63.200 0.163 0.000 1.115 51 S HN 0.103 nan 8.310 nan 0.000 0.459 52 E N 0.412 120.682 120.200 0.116 0.000 2.227 52 E HA 0.692 5.074 4.350 0.053 0.000 0.268 52 E C -1.290 175.290 176.600 -0.034 0.000 0.907 52 E CA -1.083 55.317 56.400 0.001 0.000 0.786 52 E CB 2.311 32.049 29.700 0.063 0.000 1.191 52 E HN 0.466 nan 8.360 nan 0.000 0.411 53 V N 3.062 122.775 119.914 -0.336 0.000 2.604 53 V HA 0.509 4.661 4.120 0.053 0.000 0.305 53 V C -1.070 174.717 176.094 -0.511 0.000 1.043 53 V CA -0.702 61.483 62.300 -0.191 0.000 0.888 53 V CB 0.917 32.703 31.823 -0.061 0.000 0.995 53 V HN 0.516 nan 8.190 nan 0.000 0.429 54 F N 1.112 121.127 119.950 0.108 0.000 2.588 54 F HA 0.470 5.029 4.527 0.053 0.000 0.310 54 F C 0.200 176.086 175.800 0.143 0.000 1.082 54 F CA -0.774 57.291 58.000 0.110 0.000 0.929 54 F CB 1.745 40.805 39.000 0.099 0.000 1.254 54 F HN 0.504 nan 8.300 nan 0.000 0.455 55 E N 1.137 121.528 120.200 0.318 0.000 2.360 55 E HA 0.538 4.920 4.350 0.053 0.000 0.269 55 E C -0.271 176.475 176.600 0.245 0.000 1.022 55 E CA -0.097 56.481 56.400 0.296 0.000 0.887 55 E CB 0.934 30.782 29.700 0.246 0.000 0.990 55 E HN 0.849 nan 8.360 nan 0.000 0.426 56 G N 3.392 112.311 108.800 0.199 0.000 2.818 56 G HA2 0.564 4.556 3.960 0.053 0.000 0.286 56 G HA3 0.564 4.556 3.960 0.053 0.000 0.286 56 G C -1.452 173.512 174.900 0.107 0.000 1.364 56 G CA -0.793 44.400 45.100 0.155 0.000 0.938 56 G HN 0.619 nan 8.290 nan 0.000 0.490 57 I N 0.214 120.851 120.570 0.111 0.000 2.608 57 I HA 0.410 4.612 4.170 0.053 0.000 0.295 57 I C -1.026 175.175 176.117 0.139 0.000 1.049 57 I CA -1.121 60.231 61.300 0.087 0.000 1.063 57 I CB 2.200 40.220 38.000 0.034 0.000 1.248 57 I HN 0.421 nan 8.210 nan 0.000 0.424 58 N N 6.305 125.087 118.700 0.137 0.000 2.401 58 N HA 0.062 4.834 4.740 0.053 0.000 0.255 58 N C 0.862 176.354 175.510 -0.030 0.000 1.110 58 N CA -0.187 52.900 53.050 0.063 0.000 0.949 58 N CB 1.546 40.114 38.487 0.134 0.000 1.110 58 N HN 0.590 nan 8.380 nan 0.000 0.490 59 V N 1.898 121.756 119.914 -0.094 0.000 2.913 59 V HA -0.114 4.038 4.120 0.053 0.000 0.260 59 V C 1.277 177.331 176.094 -0.067 0.000 1.098 59 V CA 1.422 63.680 62.300 -0.070 0.000 1.121 59 V CB -0.782 30.996 31.823 -0.075 0.000 0.714 59 V HN 0.495 nan 8.190 nan 0.000 0.487 60 N N 2.714 121.362 118.700 -0.087 0.000 2.109 60 N HA -0.110 4.662 4.740 0.053 0.000 0.188 60 N C 1.422 176.914 175.510 -0.029 0.000 1.034 60 N CA 1.741 54.756 53.050 -0.059 0.000 0.846 60 N CB -0.309 38.137 38.487 -0.068 0.000 1.010 60 N HN 0.799 nan 8.380 nan 0.000 0.425 61 N N -0.681 118.010 118.700 -0.016 0.000 2.171 61 N HA 0.085 4.857 4.740 0.053 0.000 0.212 61 N C -0.763 174.751 175.510 0.007 0.000 1.184 61 N CA -0.122 52.929 53.050 0.002 0.000 0.888 61 N CB -0.270 38.226 38.487 0.015 0.000 1.038 61 N HN 0.072 nan 8.380 nan 0.000 0.517 62 N N -0.557 118.144 118.700 0.002 0.000 2.741 62 N HA -0.214 4.558 4.740 0.053 0.000 0.251 62 N C -0.981 174.534 175.510 0.007 0.000 1.112 62 N CA 0.817 53.869 53.050 0.002 0.000 0.750 62 N CB -1.075 37.410 38.487 -0.003 0.000 1.119 62 N HN 0.530 nan 8.380 nan 0.000 0.561 63 E N 1.463 121.678 120.200 0.025 0.000 2.301 63 E HA 0.271 4.653 4.350 0.053 0.000 0.275 63 E C -0.081 176.538 176.600 0.032 0.000 1.030 63 E CA -0.376 56.044 56.400 0.033 0.000 0.852 63 E CB 0.810 30.548 29.700 0.063 0.000 1.060 63 E HN 0.029 nan 8.360 nan 0.000 0.401 64 K N 2.052 122.437 120.400 -0.025 0.000 2.414 64 K HA 0.218 4.570 4.320 0.053 0.000 0.272 64 K C -0.276 176.380 176.600 0.094 0.000 0.993 64 K CA -0.207 56.028 56.287 -0.086 0.000 0.964 64 K CB 0.125 32.341 32.500 -0.474 0.000 0.925 64 K HN 0.668 nan 8.250 nan 0.000 0.487 65 C N -0.088 119.307 119.300 0.157 0.000 3.318 65 C HA 0.645 5.137 4.460 0.053 0.000 0.329 65 C C -0.822 174.378 174.990 0.351 0.000 1.449 65 C CA -1.247 57.934 59.018 0.271 0.000 1.397 65 C CB 0.589 28.444 27.740 0.191 0.000 1.810 65 C HN 0.572 nan 8.230 nan 0.000 0.449 66 I N 1.674 122.447 120.570 0.339 0.000 2.404 66 I HA 0.483 4.685 4.170 0.053 0.000 0.293 66 I C -0.430 175.877 176.117 0.317 0.000 0.992 66 I CA -0.652 60.849 61.300 0.336 0.000 1.149 66 I CB 1.485 39.651 38.000 0.276 0.000 1.315 66 I HN 0.644 nan 8.210 nan 0.000 0.446 67 I N 6.080 126.836 120.570 0.310 0.000 2.355 67 I HA 0.294 4.496 4.170 0.053 0.000 0.288 67 I C 0.150 176.491 176.117 0.374 0.000 0.999 67 I CA -0.646 60.822 61.300 0.279 0.000 1.163 67 I CB 1.449 39.589 38.000 0.232 0.000 1.316 67 I HN 0.418 nan 8.210 nan 0.000 0.454 68 K N 8.211 128.822 120.400 0.352 0.000 2.334 68 K HA 0.527 4.879 4.320 0.053 0.000 0.265 68 K C -0.906 175.867 176.600 0.289 0.000 1.039 68 K CA -0.475 56.017 56.287 0.342 0.000 0.920 68 K CB 0.823 33.588 32.500 0.441 0.000 1.160 68 K HN 0.582 nan 8.250 nan 0.000 0.451 69 I N 6.340 127.101 120.570 0.317 0.000 2.325 69 I HA 0.169 4.371 4.170 0.053 0.000 0.291 69 I C 0.031 176.280 176.117 0.219 0.000 1.019 69 I CA -0.762 60.690 61.300 0.254 0.000 1.302 69 I CB 0.916 39.080 38.000 0.274 0.000 1.401 69 I HN 0.441 nan 8.210 nan 0.000 0.485 70 L N 6.960 128.294 121.223 0.185 0.000 2.326 70 L HA 0.345 4.716 4.340 0.053 0.000 0.278 70 L C 0.428 177.392 176.870 0.156 0.000 1.092 70 L CA -0.654 54.291 54.840 0.176 0.000 0.810 70 L CB 0.655 42.815 42.059 0.167 0.000 1.153 70 L HN 0.565 nan 8.230 nan 0.000 0.439 71 K N 2.942 123.438 120.400 0.161 0.000 2.138 71 K HA 0.265 4.617 4.320 0.053 0.000 0.251 71 K C -2.254 174.429 176.600 0.138 0.000 1.015 71 K CA -1.612 54.757 56.287 0.136 0.000 0.917 71 K CB 0.069 32.644 32.500 0.125 0.000 1.021 71 K HN 0.293 nan 8.250 nan 0.000 0.485 72 P HA -0.103 nan 4.420 nan 0.000 0.258 72 P C -1.086 176.283 177.300 0.116 0.000 1.172 72 P CA 0.282 63.442 63.100 0.100 0.000 0.762 72 P CB 0.441 32.189 31.700 0.080 0.000 0.764 73 V N 3.872 123.850 119.914 0.107 0.000 3.087 73 V HA 0.390 4.542 4.120 0.053 0.000 0.306 73 V C -0.637 175.510 176.094 0.089 0.000 1.187 73 V CA -1.120 61.243 62.300 0.106 0.000 0.999 73 V CB 2.389 34.276 31.823 0.106 0.000 1.049 73 V HN 0.279 nan 8.190 nan 0.000 0.431 74 K N 2.672 123.119 120.400 0.078 0.000 2.355 74 K HA 0.189 4.541 4.320 0.053 0.000 0.270 74 K C 1.128 177.781 176.600 0.088 0.000 1.003 74 K CA 0.459 56.792 56.287 0.077 0.000 0.957 74 K CB 0.640 33.183 32.500 0.071 0.000 0.939 74 K HN 0.729 nan 8.250 nan 0.000 0.482 75 K N 2.936 123.392 120.400 0.093 0.000 2.044 75 K HA -0.285 4.067 4.320 0.053 0.000 0.210 75 K C 1.789 178.461 176.600 0.120 0.000 1.049 75 K CA 1.903 58.254 56.287 0.107 0.000 0.927 75 K CB 0.032 32.590 32.500 0.096 0.000 0.713 75 K HN 0.483 nan 8.250 nan 0.000 0.443 76 K N 1.069 121.546 120.400 0.128 0.000 2.032 76 K HA -0.235 4.117 4.320 0.053 0.000 0.209 76 K C 2.242 178.958 176.600 0.194 0.000 1.048 76 K CA 1.983 58.388 56.287 0.197 0.000 0.927 76 K CB -0.132 32.480 32.500 0.187 0.000 0.712 76 K HN 0.120 nan 8.250 nan 0.000 0.441 77 K N 0.653 121.116 120.400 0.104 0.000 2.057 77 K HA -0.116 4.236 4.320 0.053 0.000 0.206 77 K C 2.057 178.659 176.600 0.002 0.000 1.050 77 K CA 1.490 57.792 56.287 0.024 0.000 0.935 77 K CB -0.094 32.398 32.500 -0.013 0.000 0.715 77 K HN 0.202 nan 8.250 nan 0.000 0.439 78 I N 1.145 121.744 120.570 0.048 0.000 2.252 78 I HA -0.255 3.947 4.170 0.053 0.000 0.245 78 I C 2.225 178.364 176.117 0.037 0.000 1.102 78 I CA 1.226 62.558 61.300 0.053 0.000 1.385 78 I CB -0.188 37.873 38.000 0.102 0.000 1.064 78 I HN 0.124 nan 8.210 nan 0.000 0.414 79 K N 0.524 120.969 120.400 0.074 0.000 2.097 79 K HA -0.204 4.148 4.320 0.053 0.000 0.206 79 K C 2.289 178.922 176.600 0.054 0.000 1.049 79 K CA 1.208 57.550 56.287 0.093 0.000 0.933 79 K CB -0.223 32.394 32.500 0.195 0.000 0.717 79 K HN 0.241 nan 8.250 nan 0.000 0.442 80 R N 1.562 122.003 120.500 -0.099 0.000 2.073 80 R HA -0.191 4.181 4.340 0.053 0.000 0.234 80 R C 2.217 178.389 176.300 -0.213 0.000 1.134 80 R CA 1.874 57.652 56.100 -0.537 0.000 0.952 80 R CB -0.059 29.728 30.300 -0.855 0.000 0.850 80 R HN 0.232 nan 8.270 nan 0.000 0.433 81 E N 0.262 120.396 120.200 -0.111 0.000 2.072 81 E HA -0.178 4.204 4.350 0.053 0.000 0.191 81 E C 2.022 178.615 176.600 -0.011 0.000 0.985 81 E CA 1.319 57.701 56.400 -0.030 0.000 0.801 81 E CB -0.075 29.637 29.700 0.021 0.000 0.750 81 E HN 0.433 nan 8.360 nan 0.000 0.452 82 I N 0.733 121.289 120.570 -0.022 0.000 2.226 82 I HA -0.248 3.954 4.170 0.053 0.000 0.245 82 I C 2.551 178.638 176.117 -0.050 0.000 1.100 82 I CA 1.089 62.360 61.300 -0.049 0.000 1.374 82 I CB -0.179 37.771 38.000 -0.082 0.000 1.057 82 I HN 0.051 nan 8.210 nan 0.000 0.413 83 K N 1.596 121.991 120.400 -0.009 0.000 2.057 83 K HA -0.088 4.264 4.320 0.053 0.000 0.206 83 K C 1.885 178.481 176.600 -0.006 0.000 1.050 83 K CA 1.553 57.857 56.287 0.029 0.000 0.935 83 K CB -0.328 32.274 32.500 0.170 0.000 0.715 83 K HN 0.218 nan 8.250 nan 0.000 0.439 84 I N 0.391 120.928 120.570 -0.054 0.000 2.226 84 I HA -0.285 3.917 4.170 0.053 0.000 0.245 84 I C 2.054 178.020 176.117 -0.252 0.000 1.100 84 I CA 1.069 62.236 61.300 -0.222 0.000 1.374 84 I CB -0.187 37.647 38.000 -0.277 0.000 1.057 84 I HN 0.144 nan 8.210 nan 0.000 0.413 85 L N -0.031 121.082 121.223 -0.184 0.000 2.046 85 L HA -0.271 4.101 4.340 0.053 0.000 0.208 85 L C 2.660 179.440 176.870 -0.150 0.000 1.077 85 L CA 1.531 56.250 54.840 -0.201 0.000 0.747 85 L CB -0.562 41.468 42.059 -0.049 0.000 0.896 85 L HN 0.315 nan 8.230 nan 0.000 0.432 86 Q N -0.411 119.326 119.800 -0.106 0.000 2.084 86 Q HA -0.197 4.175 4.340 0.053 0.000 0.202 86 Q C 1.989 177.960 176.000 -0.048 0.000 0.978 86 Q CA 1.504 57.263 55.803 -0.073 0.000 0.844 86 Q CB -0.128 28.570 28.738 -0.067 0.000 0.898 86 Q HN 0.475 nan 8.270 nan 0.000 0.426 87 N N -0.035 118.626 118.700 -0.065 0.000 2.244 87 N HA -0.019 4.753 4.740 0.053 0.000 0.183 87 N C 0.616 176.152 175.510 0.043 0.000 1.016 87 N CA 0.774 53.827 53.050 0.005 0.000 0.866 87 N CB 0.061 38.483 38.487 -0.108 0.000 0.980 87 N HN 0.127 nan 8.380 nan 0.000 0.430 91 G N 1.382 109.934 108.800 -0.414 0.000 2.614 91 G HA2 0.478 4.470 3.960 0.053 0.000 0.239 91 G HA3 0.478 4.470 3.960 0.053 0.000 0.239 91 G C -1.931 172.642 174.900 -0.544 0.000 1.240 91 G CA -0.588 43.912 45.100 -1.001 0.000 0.842 91 G HN 0.127 nan 8.290 nan 0.000 0.584 92 P HA 0.050 nan 4.420 nan 0.000 0.266 92 P C -0.251 176.952 177.300 -0.162 0.000 1.215 92 P CA -0.039 62.906 63.100 -0.258 0.000 0.763 92 P CB 0.595 32.160 31.700 -0.225 0.000 0.806 93 N N 0.629 119.269 118.700 -0.100 0.000 2.782 93 N HA -0.116 4.656 4.740 0.053 0.000 0.251 93 N C -0.129 175.387 175.510 0.011 0.000 1.101 93 N CA 0.878 53.903 53.050 -0.041 0.000 0.764 93 N CB -1.355 37.098 38.487 -0.057 0.000 1.122 93 N HN 0.467 nan 8.380 nan 0.000 0.561 94 I N 0.718 121.284 120.570 -0.006 0.000 2.365 94 I HA 0.220 4.421 4.170 0.053 0.000 0.291 94 I C 1.398 177.551 176.117 0.059 0.000 1.004 94 I CA -0.684 60.655 61.300 0.066 0.000 1.311 94 I CB 1.241 39.205 38.000 -0.059 0.000 1.401 94 I HN -0.198 nan 8.210 nan 0.000 0.491 95 V N 7.050 127.053 119.914 0.149 0.000 2.814 95 V HA -0.094 4.058 4.120 0.053 0.000 0.307 95 V C 0.632 176.818 176.094 0.154 0.000 1.089 95 V CA 0.301 62.676 62.300 0.124 0.000 1.212 95 V CB 0.633 32.505 31.823 0.083 0.000 0.912 95 V HN 0.788 nan 8.190 nan 0.000 0.497 96 K N 5.828 126.346 120.400 0.197 0.000 2.292 96 K HA 0.389 4.741 4.320 0.053 0.000 0.270 96 K C -0.743 175.989 176.600 0.220 0.000 1.062 96 K CA -0.760 55.619 56.287 0.154 0.000 0.916 96 K CB 0.941 33.496 32.500 0.092 0.000 1.166 96 K HN 0.615 nan 8.250 nan 0.000 0.458 97 L N 5.936 127.220 121.223 0.101 0.000 2.433 97 L HA 0.083 4.455 4.340 0.053 0.000 0.275 97 L C -0.084 176.685 176.870 -0.169 0.000 1.128 97 L CA 0.261 54.975 54.840 -0.210 0.000 0.875 97 L CB 0.587 42.503 42.059 -0.238 0.000 1.171 97 L HN 0.774 nan 8.230 nan 0.000 0.463 98 L N 3.494 124.591 121.223 -0.210 0.000 2.470 98 L HA 0.432 4.804 4.340 0.053 0.000 0.219 98 L C 0.305 177.103 176.870 -0.120 0.000 1.071 98 L CA 0.625 55.400 54.840 -0.109 0.000 0.850 98 L CB -0.593 41.437 42.059 -0.049 0.000 1.040 98 L HN 0.705 nan 8.230 nan 0.000 0.475 99 D N -1.862 118.407 120.400 -0.219 0.000 2.671 99 D HA 0.482 5.154 4.640 0.053 0.000 0.273 99 D C -1.383 174.794 176.300 -0.205 0.000 1.264 99 D CA -0.289 53.621 54.000 -0.151 0.000 0.788 99 D CB 2.024 42.779 40.800 -0.074 0.000 1.324 99 D HN -0.193 nan 8.370 nan 0.000 0.424 100 I N 1.219 121.736 120.570 -0.089 0.000 2.586 100 I HA 0.450 4.652 4.170 0.053 0.000 0.288 100 I C -0.382 175.861 176.117 0.210 0.000 1.147 100 I CA -0.927 60.350 61.300 -0.039 0.000 1.047 100 I CB 1.989 39.873 38.000 -0.193 0.000 1.244 100 I HN 0.234 nan 8.210 nan 0.000 0.429 101 V N 3.459 123.564 119.914 0.319 0.000 3.130 101 V HA 0.839 4.991 4.120 0.053 0.000 0.310 101 V C -0.989 175.287 176.094 0.304 0.000 1.158 101 V CA -0.699 61.827 62.300 0.377 0.000 1.029 101 V CB 2.314 34.291 31.823 0.257 0.000 1.057 101 V HN 0.954 nan 8.190 nan 0.000 0.436 102 R N 0.421 120.950 120.500 0.049 0.000 2.710 102 R HA 0.547 4.919 4.340 0.053 0.000 0.270 102 R C -1.695 174.529 176.300 -0.127 0.000 1.021 102 R CA -0.513 55.503 56.100 -0.140 0.000 0.889 102 R CB 1.871 31.845 30.300 -0.543 0.000 1.243 102 R HN 0.805 nan 8.270 nan 0.000 0.464 103 D N 1.048 121.394 120.400 -0.091 0.000 2.351 103 D HA 0.009 4.681 4.640 0.053 0.000 0.251 103 D C 0.805 177.054 176.300 -0.084 0.000 1.137 103 D CA -0.025 53.942 54.000 -0.054 0.000 0.879 103 D CB 1.535 42.327 40.800 -0.014 0.000 1.181 103 D HN 0.540 nan 8.370 nan 0.000 0.448 104 Q N 2.701 122.470 119.800 -0.052 0.000 2.046 104 Q HA -0.226 4.146 4.340 0.053 0.000 0.200 104 Q C 1.286 177.270 176.000 -0.026 0.000 0.975 104 Q CA 1.330 57.096 55.803 -0.063 0.000 0.836 104 Q CB -0.078 28.642 28.738 -0.029 0.000 0.896 104 Q HN 0.793 nan 8.270 nan 0.000 0.428 105 H N -0.381 118.651 119.070 -0.064 0.000 2.326 105 H HA -0.051 4.537 4.556 0.053 0.000 0.301 105 H C 2.175 177.474 175.328 -0.047 0.000 1.081 105 H CA 2.204 58.223 56.048 -0.048 0.000 1.334 105 H CB 0.139 29.881 29.762 -0.034 0.000 1.385 105 H HN 0.285 nan 8.280 nan 0.000 0.504 106 S N -1.254 114.496 115.700 0.083 0.000 2.486 106 S HA 0.117 4.619 4.470 0.053 0.000 0.220 106 S C 0.951 175.531 174.600 -0.033 0.000 1.011 106 S CA 0.431 58.653 58.200 0.037 0.000 0.921 106 S CB 0.435 63.679 63.200 0.074 0.000 0.785 106 S HN 0.342 nan 8.310 nan 0.000 0.517 107 K N 0.966 121.322 120.400 -0.073 0.000 3.407 107 K HA -0.105 4.247 4.320 0.053 0.000 0.312 107 K C -0.402 176.140 176.600 -0.096 0.000 1.302 107 K CA 1.076 57.282 56.287 -0.136 0.000 0.931 107 K CB -2.838 29.586 32.500 -0.127 0.000 1.257 107 K HN 0.584 nan 8.250 nan 0.000 0.454 108 T N 2.898 117.430 114.554 -0.037 0.000 2.829 108 T HA 0.205 4.587 4.350 0.053 0.000 0.293 108 T C -2.120 172.590 174.700 0.016 0.000 0.970 108 T CA -0.608 61.500 62.100 0.014 0.000 1.168 108 T CB 0.761 69.650 68.868 0.035 0.000 0.911 108 T HN 0.053 nan 8.240 nan 0.000 0.535 109 P HA 0.440 nan 4.420 nan 0.000 0.286 109 P C -1.041 176.361 177.300 0.169 0.000 1.261 109 P CA -0.754 62.444 63.100 0.163 0.000 0.821 109 P CB 1.132 33.017 31.700 0.309 0.000 1.013 110 S N 1.579 117.384 115.700 0.176 0.000 2.532 110 S HA 0.513 5.015 4.470 0.053 0.000 0.299 110 S C -0.203 174.447 174.600 0.083 0.000 1.105 110 S CA -0.672 57.608 58.200 0.134 0.000 1.018 110 S CB 0.671 63.930 63.200 0.100 0.000 1.021 110 S HN 0.271 nan 8.310 nan 0.000 0.483 111 L N 3.592 124.847 121.223 0.054 0.000 2.307 111 L HA 0.557 4.929 4.340 0.053 0.000 0.282 111 L C -0.717 175.984 176.870 -0.281 0.000 1.051 111 L CA -0.789 53.959 54.840 -0.154 0.000 0.804 111 L CB 0.737 42.714 42.059 -0.136 0.000 1.197 111 L HN 0.420 nan 8.230 nan 0.000 0.431 112 I N 3.155 123.419 120.570 -0.511 0.000 2.362 112 I HA 0.400 4.602 4.170 0.053 0.000 0.289 112 I C -0.310 175.485 176.117 -0.537 0.000 0.994 112 I CA -0.233 60.793 61.300 -0.457 0.000 1.158 112 I CB 1.090 38.675 38.000 -0.691 0.000 1.315 112 I HN 0.337 nan 8.210 nan 0.000 0.451 113 F N 2.978 122.910 119.950 -0.031 0.000 2.523 113 F HA 0.395 4.953 4.527 0.053 0.000 0.329 113 F C 0.631 176.461 175.800 0.050 0.000 1.061 113 F CA -1.078 56.931 58.000 0.015 0.000 0.967 113 F CB 0.945 39.970 39.000 0.042 0.000 1.218 113 F HN 0.438 nan 8.300 nan 0.000 0.480 114 E N 0.127 120.478 120.200 0.252 0.000 2.467 114 E HA -0.070 4.312 4.350 0.053 0.000 0.264 114 E C -1.155 175.589 176.600 0.240 0.000 1.020 114 E CA -0.165 56.360 56.400 0.208 0.000 0.945 114 E CB 0.058 29.848 29.700 0.150 0.000 0.942 114 E HN 0.488 nan 8.360 nan 0.000 0.449 115 Y N 2.461 122.830 120.300 0.115 0.000 2.359 115 Y HA 0.347 4.930 4.550 0.054 0.000 0.330 115 Y C -0.745 175.203 175.900 0.080 0.000 1.143 115 Y CA -0.629 57.532 58.100 0.102 0.000 1.318 115 Y CB 0.649 39.163 38.460 0.090 0.000 1.234 115 Y HN 0.362 nan 8.280 nan 0.000 0.522 116 V N 5.986 125.470 119.914 -0.716 0.000 2.656 116 V HA 0.215 4.367 4.120 0.053 0.000 0.307 116 V C -0.668 174.881 176.094 -0.907 0.000 1.051 116 V CA -1.233 60.710 62.300 -0.596 0.000 0.893 116 V CB 1.838 33.506 31.823 -0.258 0.000 0.999 116 V HN 0.761 nan 8.190 nan 0.000 0.426 117 N N 3.266 121.658 118.700 -0.514 0.000 3.229 117 N HA 0.203 4.975 4.740 0.053 0.000 0.275 117 N C -0.098 175.363 175.510 -0.081 0.000 1.225 117 N CA -0.195 52.728 53.050 -0.212 0.000 1.119 117 N CB 0.035 38.592 38.487 0.118 0.000 1.392 117 N HN 0.773 nan 8.380 nan 0.000 0.520 118 N N 0.266 118.899 118.700 -0.112 0.000 2.503 118 N HA 0.166 4.938 4.740 0.053 0.000 0.267 118 N C -1.005 174.492 175.510 -0.021 0.000 1.214 118 N CA 0.008 53.022 53.050 -0.061 0.000 0.959 118 N CB 0.680 39.119 38.487 -0.081 0.000 1.142 118 N HN 0.138 nan 8.380 nan 0.000 0.455 119 T N 1.183 115.728 114.554 -0.017 0.000 2.772 119 T HA 0.128 4.510 4.350 0.053 0.000 0.288 119 T C -0.635 174.033 174.700 -0.055 0.000 0.994 119 T CA -0.756 61.333 62.100 -0.018 0.000 0.951 119 T CB 0.751 69.627 68.868 0.014 0.000 0.933 119 T HN 0.497 nan 8.240 nan 0.000 0.447 120 D N 2.638 122.986 120.400 -0.086 0.000 3.061 120 D HA -0.158 4.514 4.640 0.053 0.000 0.226 120 D C 1.025 177.161 176.300 -0.275 0.000 1.168 120 D CA -0.296 53.601 54.000 -0.172 0.000 0.822 120 D CB 0.046 40.722 40.800 -0.207 0.000 1.152 120 D HN 0.601 nan 8.370 nan 0.000 0.555 121 F N 3.680 123.401 119.950 -0.382 0.000 2.250 121 F HA -0.109 4.451 4.527 0.055 0.000 0.301 121 F C 1.745 177.159 175.800 -0.642 0.000 1.077 121 F CA 0.893 58.473 58.000 -0.699 0.000 1.348 121 F CB -0.366 37.980 39.000 -1.090 0.000 1.040 121 F HN 0.232 nan 8.300 nan 0.000 0.509 122 K N 0.671 120.280 120.400 -1.318 0.000 2.283 122 K HA 0.004 4.356 4.320 0.053 0.000 0.202 122 K C 1.940 178.289 176.600 -0.418 0.000 1.048 122 K CA 1.244 56.979 56.287 -0.918 0.000 0.948 122 K CB -0.122 31.879 32.500 -0.831 0.000 0.742 122 K HN 0.339 nan 8.250 nan 0.000 0.458 123 V N 0.708 120.422 119.914 -0.333 0.000 2.949 123 V HA -0.099 4.053 4.120 0.053 0.000 0.245 123 V C 1.856 177.892 176.094 -0.097 0.000 1.086 123 V CA 0.517 62.717 62.300 -0.167 0.000 1.097 123 V CB 0.021 31.765 31.823 -0.132 0.000 0.762 123 V HN 0.164 nan 8.190 nan 0.000 0.470 124 L N -0.502 120.658 121.223 -0.105 0.000 2.044 124 L HA -0.067 4.305 4.340 0.053 0.000 0.205 124 L C 2.421 179.349 176.870 0.097 0.000 1.075 124 L CA 2.188 57.012 54.840 -0.027 0.000 0.747 124 L CB -0.774 41.272 42.059 -0.021 0.000 0.903 124 L HN 0.268 nan 8.230 nan 0.000 0.435 125 Y N 0.451 120.714 120.300 -0.062 0.000 2.207 125 Y HA -0.091 4.493 4.550 0.056 0.000 0.287 125 Y C -0.218 175.672 175.900 -0.017 0.000 1.156 125 Y CA 0.669 58.756 58.100 -0.023 0.000 1.182 125 Y CB -2.595 35.894 38.460 0.048 0.000 0.979 125 Y HN 0.314 nan 8.280 nan 0.000 0.521 126 P HA -0.111 nan 4.420 nan 0.000 0.223 126 P C 1.389 178.738 177.300 0.082 0.000 1.144 126 P CA 2.249 65.402 63.100 0.087 0.000 0.783 126 P CB -0.270 31.455 31.700 0.042 0.000 0.771 127 T N -5.130 109.463 114.554 0.066 0.000 3.040 127 T HA 0.166 4.548 4.350 0.053 0.000 0.250 127 T C 0.652 175.404 174.700 0.086 0.000 1.058 127 T CA -0.145 61.996 62.100 0.068 0.000 0.988 127 T CB -0.605 68.297 68.868 0.057 0.000 0.993 127 T HN -0.074 nan 8.240 nan 0.000 0.519 128 L N 3.784 125.044 121.223 0.062 0.000 2.453 128 L HA 0.292 4.664 4.340 0.053 0.000 0.272 128 L C 1.264 178.216 176.870 0.136 0.000 1.182 128 L CA -0.539 54.353 54.840 0.087 0.000 0.858 128 L CB 0.569 42.653 42.059 0.041 0.000 1.120 128 L HN 0.375 nan 8.230 nan 0.000 0.474 129 T N -2.056 112.601 114.554 0.171 0.000 2.788 129 T HA 0.029 4.411 4.350 0.053 0.000 0.280 129 T C 0.781 175.557 174.700 0.126 0.000 0.984 129 T CA -0.467 61.739 62.100 0.177 0.000 0.972 129 T CB 1.199 70.173 68.868 0.176 0.000 1.039 129 T HN 0.682 nan 8.240 nan 0.000 0.530 130 D N -0.797 119.673 120.400 0.117 0.000 2.104 130 D HA -0.209 4.463 4.640 0.053 0.000 0.194 130 D C 1.679 178.008 176.300 0.048 0.000 0.994 130 D CA 1.453 55.477 54.000 0.040 0.000 0.830 130 D CB -0.459 40.362 40.800 0.035 0.000 0.959 130 D HN 0.658 nan 8.370 nan 0.000 0.452 131 Y N 1.224 121.510 120.300 -0.023 0.000 2.128 131 Y HA -0.196 4.386 4.550 0.053 0.000 0.284 131 Y C 1.790 177.688 175.900 -0.003 0.000 1.154 131 Y CA 2.141 60.209 58.100 -0.053 0.000 1.149 131 Y CB -0.431 37.988 38.460 -0.068 0.000 0.976 131 Y HN -0.014 nan 8.280 nan 0.000 0.505 132 D N 0.296 120.710 120.400 0.023 0.000 2.158 132 D HA -0.232 4.439 4.640 0.053 0.000 0.197 132 D C 2.330 178.662 176.300 0.053 0.000 0.995 132 D CA 1.945 55.952 54.000 0.010 0.000 0.846 132 D CB -0.428 40.522 40.800 0.250 0.000 0.941 132 D HN 0.470 nan 8.370 nan 0.000 0.456 133 I N 0.799 121.406 120.570 0.063 0.000 2.179 133 I HA -0.254 3.948 4.170 0.053 0.000 0.242 133 I C 2.544 178.738 176.117 0.127 0.000 1.088 133 I CA 1.095 62.458 61.300 0.104 0.000 1.357 133 I CB -0.128 37.917 38.000 0.075 0.000 1.051 133 I HN -0.068 nan 8.210 nan 0.000 0.409 134 R N -0.379 120.097 120.500 -0.041 0.000 2.096 134 R HA -0.211 4.160 4.340 0.053 0.000 0.235 134 R C 2.377 178.662 176.300 -0.025 0.000 1.127 134 R CA 1.664 57.696 56.100 -0.113 0.000 0.968 134 R CB -0.636 29.318 30.300 -0.576 0.000 0.861 134 R HN 0.368 nan 8.270 nan 0.000 0.440 135 Y N 0.526 120.559 120.300 -0.444 0.000 2.133 135 Y HA -0.256 4.328 4.550 0.057 0.000 0.287 135 Y C 1.836 177.605 175.900 -0.219 0.000 1.134 135 Y CA 1.393 59.213 58.100 -0.468 0.000 1.133 135 Y CB -0.391 37.599 38.460 -0.783 0.000 0.987 135 Y HN -0.062 nan 8.280 nan 0.000 0.502 136 Y N -0.204 120.035 120.300 -0.102 0.000 2.242 136 Y HA -0.207 4.375 4.550 0.053 0.000 0.291 136 Y C 2.478 178.286 175.900 -0.152 0.000 1.137 136 Y CA 0.904 58.907 58.100 -0.161 0.000 1.181 136 Y CB -0.549 37.907 38.460 -0.007 0.000 0.989 136 Y HN 0.155 nan 8.280 nan 0.000 0.527 137 I N -1.283 119.354 120.570 0.111 0.000 2.252 137 I HA -0.336 3.866 4.170 0.053 0.000 0.245 137 I C 2.180 178.225 176.117 -0.120 0.000 1.102 137 I CA 1.511 62.858 61.300 0.077 0.000 1.385 137 I CB -1.320 36.825 38.000 0.242 0.000 1.064 137 I HN 0.234 nan 8.210 nan 0.000 0.414 138 Y N 2.299 122.378 120.300 -0.368 0.000 2.207 138 Y HA -0.238 4.327 4.550 0.026 0.000 0.287 138 Y C 2.564 178.182 175.900 -0.470 0.000 1.156 138 Y CA 1.710 59.403 58.100 -0.677 0.000 1.182 138 Y CB 0.016 38.111 38.460 -0.609 0.000 0.979 138 Y HN 0.154 nan 8.280 nan 0.000 0.521 139 E N -0.288 119.705 120.200 -0.345 0.000 2.107 139 E HA -0.161 4.221 4.350 0.053 0.000 0.191 139 E C 2.170 178.614 176.600 -0.259 0.000 0.982 139 E CA 0.933 57.133 56.400 -0.334 0.000 0.809 139 E CB -0.551 28.948 29.700 -0.334 0.000 0.756 139 E HN 0.464 nan 8.360 nan 0.000 0.459 140 L N 0.776 121.876 121.223 -0.206 0.000 2.093 140 L HA -0.091 4.281 4.340 0.053 0.000 0.208 140 L C 2.182 178.919 176.870 -0.221 0.000 1.085 140 L CA 1.290 56.026 54.840 -0.174 0.000 0.755 140 L CB -0.499 41.482 42.059 -0.130 0.000 0.904 140 L HN 0.051 nan 8.230 nan 0.000 0.435 141 L N -0.718 120.325 121.223 -0.299 0.000 2.131 141 L HA -0.224 4.148 4.340 0.053 0.000 0.210 141 L C 2.549 179.212 176.870 -0.345 0.000 1.092 141 L CA 1.249 55.895 54.840 -0.324 0.000 0.759 141 L CB -0.534 41.252 42.059 -0.455 0.000 0.903 141 L HN 0.270 nan 8.230 nan 0.000 0.435 142 K N -0.006 120.144 120.400 -0.417 0.000 2.063 142 K HA -0.177 4.175 4.320 0.053 0.000 0.208 142 K C 2.216 178.715 176.600 -0.169 0.000 1.048 142 K CA 1.466 57.562 56.287 -0.319 0.000 0.928 142 K CB -0.266 32.044 32.500 -0.317 0.000 0.713 142 K HN 0.306 nan 8.250 nan 0.000 0.442 143 A N 1.320 124.055 122.820 -0.140 0.000 1.930 143 A HA -0.087 4.265 4.320 0.053 0.000 0.217 143 A C 2.119 179.683 177.584 -0.034 0.000 1.175 143 A CA 1.085 53.102 52.037 -0.033 0.000 0.627 143 A CB -0.487 18.513 19.000 -0.001 0.000 0.815 143 A HN 0.132 nan 8.150 nan 0.000 0.443 144 L N -0.742 120.378 121.223 -0.171 0.000 2.072 144 L HA -0.158 4.214 4.340 0.053 0.000 0.205 144 L C 2.403 178.944 176.870 -0.548 0.000 1.079 144 L CA 1.760 56.362 54.840 -0.397 0.000 0.752 144 L CB -0.537 41.318 42.059 -0.342 0.000 0.906 144 L HN 0.465 nan 8.230 nan 0.000 0.436 145 D N -0.824 119.419 120.400 -0.261 0.000 2.144 145 D HA -0.269 4.403 4.640 0.053 0.000 0.200 145 D C 2.076 178.280 176.300 -0.161 0.000 0.978 145 D CA 1.062 54.981 54.000 -0.135 0.000 0.833 145 D CB -0.026 40.746 40.800 -0.047 0.000 0.961 145 D HN 0.260 nan 8.370 nan 0.000 0.470 146 Y N 0.987 121.156 120.300 -0.219 0.000 2.114 146 Y HA -0.243 4.335 4.550 0.047 0.000 0.284 146 Y C 2.640 178.410 175.900 -0.217 0.000 1.143 146 Y CA 1.979 59.959 58.100 -0.202 0.000 1.135 146 Y CB -0.918 37.451 38.460 -0.151 0.000 0.980 146 Y HN 0.375 nan 8.280 nan 0.000 0.499 147 C N -0.315 118.882 119.300 -0.171 0.000 2.429 147 C HA -0.181 4.311 4.460 0.053 0.000 0.277 147 C C 2.454 177.333 174.990 -0.186 0.000 1.262 147 C CA 1.530 60.447 59.018 -0.169 0.000 1.733 147 C CB -1.882 25.948 27.740 0.150 0.000 2.010 147 C HN 0.652 nan 8.230 nan 0.000 0.483 148 H N 2.046 120.947 119.070 -0.281 0.000 2.353 148 H HA -0.117 4.467 4.556 0.046 0.000 0.300 148 H C 2.675 177.404 175.328 -0.998 0.000 1.090 148 H CA 1.662 57.334 56.048 -0.626 0.000 1.327 148 H CB -0.070 29.366 29.762 -0.544 0.000 1.383 148 H HN 0.746 nan 8.280 nan 0.000 0.508 149 S N 0.647 115.688 115.700 -1.098 0.000 2.469 149 S HA -0.123 4.379 4.470 0.053 0.000 0.238 149 S C 1.557 175.680 174.600 -0.795 0.000 0.998 149 S CA 0.785 58.025 58.200 -1.600 0.000 0.957 149 S CB 0.113 62.648 63.200 -1.107 0.000 0.764 149 S HN 0.337 nan 8.310 nan 0.000 0.514 150 Q N 0.617 120.071 119.800 -0.575 0.000 2.204 150 Q HA 0.335 4.707 4.340 0.053 0.000 0.209 150 Q C 1.166 177.191 176.000 0.041 0.000 0.861 150 Q CA 0.477 56.106 55.803 -0.289 0.000 0.971 150 Q CB 0.063 28.586 28.738 -0.358 0.000 1.095 150 Q HN 0.761 nan 8.270 nan 0.000 0.486 151 G N 1.207 110.038 108.800 0.052 0.000 2.143 151 G HA2 -0.265 3.726 3.960 0.053 0.000 0.248 151 G HA3 -0.265 3.726 3.960 0.053 0.000 0.248 151 G C 0.062 175.210 174.900 0.414 0.000 0.991 151 G CA 0.034 45.357 45.100 0.372 0.000 0.689 151 G HN 0.358 nan 8.290 nan 0.000 0.522 152 I N 0.322 121.079 120.570 0.311 0.000 2.509 152 I HA 0.554 4.756 4.170 0.053 0.000 0.293 152 I C 0.514 176.886 176.117 0.425 0.000 1.020 152 I CA -0.963 60.444 61.300 0.178 0.000 1.088 152 I CB 1.765 39.716 38.000 -0.082 0.000 1.267 152 I HN 0.007 nan 8.210 nan 0.000 0.430 153 M N 4.505 124.278 119.600 0.287 0.000 2.300 153 M HA 0.292 4.804 4.480 0.053 0.000 0.348 153 M C 1.010 177.461 176.300 0.251 0.000 1.151 153 M CA -0.590 54.901 55.300 0.318 0.000 1.046 153 M CB 1.668 34.321 32.600 0.088 0.000 1.647 153 M HN 0.608 nan 8.290 nan 0.000 0.451 154 H N 3.953 123.124 119.070 0.168 0.000 2.343 154 H HA 0.070 4.659 4.556 0.054 0.000 0.303 154 H C 0.399 175.661 175.328 -0.109 0.000 1.068 154 H CA 1.885 57.888 56.048 -0.075 0.000 1.359 154 H CB 0.523 30.086 29.762 -0.333 0.000 1.402 154 H HN 0.752 nan 8.280 nan 0.000 0.515 155 R N -0.014 120.546 120.500 0.100 0.000 3.951 155 R HA -0.175 4.196 4.340 0.053 0.000 0.352 155 R C -0.678 175.635 176.300 0.022 0.000 1.178 155 R CA 1.019 57.136 56.100 0.028 0.000 0.949 155 R CB -1.861 28.431 30.300 -0.014 0.000 1.452 155 R HN 0.346 nan 8.270 nan 0.000 0.540 156 D N -0.009 120.502 120.400 0.185 0.000 3.216 156 D HA 0.138 4.810 4.640 0.053 0.000 0.348 156 D C -0.723 175.603 176.300 0.044 0.000 1.407 156 D CA -0.165 53.885 54.000 0.083 0.000 0.744 156 D CB 0.760 41.539 40.800 -0.035 0.000 1.264 156 D HN -0.012 nan 8.370 nan 0.000 0.543 157 V N 2.541 122.420 119.914 -0.058 0.000 2.521 157 V HA 0.336 4.487 4.120 0.053 0.000 0.286 157 V C 0.455 176.303 176.094 -0.410 0.000 1.034 157 V CA 0.516 62.625 62.300 -0.317 0.000 1.045 157 V CB 0.662 32.346 31.823 -0.232 0.000 0.974 157 V HN 0.333 nan 8.190 nan 0.000 0.480 158 K N 3.967 124.029 120.400 -0.563 0.000 2.642 158 K HA 0.469 4.821 4.320 0.053 0.000 0.290 158 K C -2.961 173.309 176.600 -0.549 0.000 1.006 158 K CA -1.551 54.143 56.287 -0.988 0.000 0.869 158 K CB 1.350 33.185 32.500 -1.109 0.000 1.499 158 K HN 0.052 nan 8.250 nan 0.000 0.403 159 P HA -0.141 nan 4.420 nan 0.000 0.218 159 P C 0.353 177.209 177.300 -0.739 0.000 1.148 159 P CA 1.471 64.104 63.100 -0.778 0.000 0.822 159 P CB -0.123 30.529 31.700 -1.745 0.000 0.784 160 H N -1.890 116.785 119.070 -0.658 0.000 2.489 160 H HA -0.025 4.563 4.556 0.052 0.000 0.293 160 H C 0.972 176.173 175.328 -0.211 0.000 1.066 160 H CA 0.947 56.828 56.048 -0.278 0.000 1.305 160 H CB -1.138 28.553 29.762 -0.117 0.000 1.386 160 H HN 0.165 nan 8.280 nan 0.000 0.551 161 N N 0.262 118.875 118.700 -0.145 0.000 2.238 161 N HA 0.100 4.872 4.740 0.053 0.000 0.222 161 N C -0.757 174.623 175.510 -0.216 0.000 1.133 161 N CA 0.088 53.033 53.050 -0.176 0.000 0.854 161 N CB 1.269 39.635 38.487 -0.202 0.000 1.041 161 N HN 0.051 nan 8.380 nan 0.000 0.510 162 V N 2.283 122.076 119.914 -0.201 0.000 2.284 162 V HA 0.328 4.480 4.120 0.053 0.000 0.274 162 V C -0.078 175.945 176.094 -0.119 0.000 1.023 162 V CA -0.551 61.650 62.300 -0.166 0.000 0.808 162 V CB 1.214 32.938 31.823 -0.164 0.000 1.035 162 V HN 0.077 nan 8.190 nan 0.000 0.445 163 M N 5.688 125.227 119.600 -0.103 0.000 2.162 163 M HA 0.485 4.996 4.480 0.053 0.000 0.356 163 M C -0.453 175.800 176.300 -0.079 0.000 1.303 163 M CA 0.141 55.388 55.300 -0.089 0.000 1.116 163 M CB 0.850 33.390 32.600 -0.100 0.000 1.632 163 M HN 0.374 nan 8.290 nan 0.000 0.469 164 I N 2.488 123.007 120.570 -0.084 0.000 2.418 164 I HA 0.172 4.374 4.170 0.053 0.000 0.287 164 I C -0.211 175.890 176.117 -0.026 0.000 1.008 164 I CA -0.682 60.556 61.300 -0.103 0.000 1.104 164 I CB 2.022 39.846 38.000 -0.294 0.000 1.264 164 I HN 0.490 nan 8.210 nan 0.000 0.438 165 D N 5.631 126.056 120.400 0.041 0.000 2.441 165 D HA 0.055 4.727 4.640 0.053 0.000 0.221 165 D C 1.010 177.421 176.300 0.186 0.000 1.156 165 D CA 0.228 54.281 54.000 0.089 0.000 0.896 165 D CB 0.508 41.352 40.800 0.072 0.000 1.028 165 D HN 0.535 nan 8.370 nan 0.000 0.509 166 H N 2.514 121.630 119.070 0.076 0.000 2.457 166 H HA -0.123 4.464 4.556 0.052 0.000 0.294 166 H C 1.292 176.709 175.328 0.148 0.000 1.064 166 H CA 1.090 57.230 56.048 0.153 0.000 1.330 166 H CB 0.726 30.556 29.762 0.113 0.000 1.395 166 H HN 0.433 nan 8.280 nan 0.000 0.541 167 E N 1.014 121.258 120.200 0.073 0.000 2.077 167 E HA -0.108 4.274 4.350 0.053 0.000 0.193 167 E C 1.881 178.483 176.600 0.003 0.000 0.989 167 E CA 1.076 57.470 56.400 -0.009 0.000 0.800 167 E CB -0.249 29.471 29.700 0.034 0.000 0.746 167 E HN 0.507 nan 8.360 nan 0.000 0.452 168 L N 0.159 121.421 121.223 0.064 0.000 2.592 168 L HA 0.286 4.658 4.340 0.053 0.000 0.227 168 L C 0.149 177.087 176.870 0.114 0.000 1.127 168 L CA 0.001 54.884 54.840 0.072 0.000 0.884 168 L CB -0.129 41.980 42.059 0.083 0.000 1.065 168 L HN 0.088 nan 8.230 nan 0.000 0.457 169 R N 0.889 121.500 120.500 0.186 0.000 3.322 169 R HA -0.193 4.179 4.340 0.053 0.000 0.253 169 R C 0.113 176.674 176.300 0.435 0.000 0.987 169 R CA 0.661 56.970 56.100 0.348 0.000 0.666 169 R CB -1.607 28.714 30.300 0.035 0.000 1.072 169 R HN 0.287 nan 8.270 nan 0.000 0.447 170 K N 1.171 121.781 120.400 0.350 0.000 2.270 170 K HA 0.564 4.916 4.320 0.053 0.000 0.255 170 K C -0.983 175.744 176.600 0.211 0.000 0.936 170 K CA -0.729 55.706 56.287 0.246 0.000 0.809 170 K CB 1.417 34.000 32.500 0.139 0.000 1.131 170 K HN 0.143 nan 8.250 nan 0.000 0.427 171 L N 3.289 124.606 121.223 0.157 0.000 2.381 171 L HA 0.624 4.995 4.340 0.053 0.000 0.268 171 L C -1.301 175.580 176.870 0.019 0.000 0.997 171 L CA -0.657 54.226 54.840 0.072 0.000 0.818 171 L CB 1.571 43.688 42.059 0.097 0.000 1.310 171 L HN 0.615 nan 8.230 nan 0.000 0.416 172 R N 3.975 124.467 120.500 -0.012 0.000 2.621 172 R HA 0.465 4.837 4.340 0.053 0.000 0.284 172 R C -1.605 174.685 176.300 -0.016 0.000 0.998 172 R CA -0.879 55.220 56.100 -0.002 0.000 0.895 172 R CB 2.014 32.311 30.300 -0.006 0.000 1.195 172 R HN 0.518 nan 8.270 nan 0.000 0.450 173 L N 5.031 126.278 121.223 0.039 0.000 2.265 173 L HA 0.475 4.847 4.340 0.053 0.000 0.288 173 L C -0.049 176.905 176.870 0.140 0.000 1.058 173 L CA -0.140 54.691 54.840 -0.014 0.000 0.809 173 L CB 0.251 42.330 42.059 0.032 0.000 1.179 173 L HN 0.655 nan 8.230 nan 0.000 0.429 174 I N 0.458 120.989 120.570 -0.064 0.000 3.436 174 I HA 0.625 4.827 4.170 0.053 0.000 0.296 174 I C -0.397 175.602 176.117 -0.197 0.000 1.143 174 I CA -0.983 60.293 61.300 -0.041 0.000 1.009 174 I CB 1.264 39.179 38.000 -0.142 0.000 1.301 174 I HN 0.512 nan 8.210 nan 0.000 0.503 175 D N 1.316 121.635 120.400 -0.135 0.000 3.278 175 D HA -0.208 4.463 4.640 0.053 0.000 0.233 175 D C -0.769 175.330 176.300 -0.336 0.000 1.149 175 D CA 0.733 54.650 54.000 -0.137 0.000 0.957 175 D CB -0.529 40.207 40.800 -0.108 0.000 0.913 175 D HN 0.673 nan 8.370 nan 0.000 0.409 176 W N 0.884 122.122 121.300 -0.104 0.000 3.447 176 W HA 0.403 5.091 4.660 0.048 0.000 0.348 176 W C 2.183 178.573 176.519 -0.215 0.000 1.220 176 W CA 0.121 57.331 57.345 -0.226 0.000 1.809 176 W CB 0.101 29.499 29.460 -0.104 0.000 1.040 176 W HN 0.442 nan 8.180 nan 0.000 0.735 177 G N -0.007 108.748 108.800 -0.076 0.000 2.509 177 G HA2 -0.149 3.843 3.960 0.053 0.000 0.218 177 G HA3 -0.149 3.843 3.960 0.053 0.000 0.218 177 G C 1.184 175.974 174.900 -0.184 0.000 1.124 177 G CA 0.539 45.576 45.100 -0.106 0.000 0.776 177 G HN 0.300 nan 8.290 nan 0.000 0.547 178 L N 0.239 121.329 121.223 -0.223 0.000 2.693 178 L HA 0.393 4.765 4.340 0.053 0.000 0.235 178 L C 1.488 178.255 176.870 -0.172 0.000 1.127 178 L CA -0.459 54.268 54.840 -0.188 0.000 0.914 178 L CB 0.223 42.187 42.059 -0.158 0.000 1.193 178 L HN 0.182 nan 8.230 nan 0.000 0.502 179 A N 0.388 123.088 122.820 -0.200 0.000 2.366 179 A HA 0.454 4.806 4.320 0.053 0.000 0.249 179 A C 0.031 177.560 177.584 -0.092 0.000 1.084 179 A CA 0.142 52.104 52.037 -0.125 0.000 0.794 179 A CB 0.705 19.728 19.000 0.040 0.000 1.034 179 A HN 0.114 nan 8.150 nan 0.000 0.491 180 E N -0.346 119.810 120.200 -0.073 0.000 2.408 180 E HA 0.505 4.887 4.350 0.053 0.000 0.275 180 E C -1.633 174.936 176.600 -0.052 0.000 0.935 180 E CA -0.453 55.944 56.400 -0.004 0.000 0.775 180 E CB 1.388 31.133 29.700 0.075 0.000 1.277 180 E HN 0.428 nan 8.360 nan 0.000 0.455 181 F N 1.376 121.426 119.950 0.166 0.000 2.399 181 F HA 0.180 4.740 4.527 0.054 0.000 0.342 181 F C 0.451 176.250 175.800 -0.003 0.000 1.106 181 F CA -0.348 57.719 58.000 0.112 0.000 1.196 181 F CB 0.432 39.529 39.000 0.161 0.000 1.163 181 F HN 0.297 nan 8.300 nan 0.000 0.547 182 Y N 3.134 123.410 120.300 -0.040 0.000 2.336 182 Y HA 0.343 4.929 4.550 0.060 0.000 0.335 182 Y C -0.843 174.890 175.900 -0.279 0.000 1.046 182 Y CA -0.740 57.260 58.100 -0.168 0.000 1.198 182 Y CB 0.004 38.206 38.460 -0.431 0.000 1.182 182 Y HN 0.542 nan 8.280 nan 0.000 0.502 183 H N 6.222 124.823 119.070 -0.782 0.000 2.667 183 H HA 0.367 4.957 4.556 0.055 0.000 0.353 183 H C -2.549 172.221 175.328 -0.930 0.000 1.072 183 H CA -2.273 53.352 56.048 -0.705 0.000 1.214 183 H CB 1.502 30.989 29.762 -0.457 0.000 1.600 183 H HN 0.518 nan 8.280 nan 0.000 0.527 184 P HA 0.041 nan 4.420 nan 0.000 0.263 184 P C 0.944 178.145 177.300 -0.166 0.000 1.195 184 P CA 1.200 64.157 63.100 -0.238 0.000 0.762 184 P CB 0.695 32.381 31.700 -0.023 0.000 0.799 185 G N 2.225 110.972 108.800 -0.089 0.000 2.199 185 G HA2 -0.293 3.699 3.960 0.053 0.000 0.254 185 G HA3 -0.293 3.699 3.960 0.053 0.000 0.254 185 G C 0.352 175.158 174.900 -0.156 0.000 0.982 185 G CA 0.113 45.170 45.100 -0.073 0.000 0.632 185 G HN 0.664 nan 8.290 nan 0.000 0.529 186 K N 1.430 121.671 120.400 -0.265 0.000 2.436 186 K HA 0.325 4.677 4.320 0.053 0.000 0.275 186 K C 0.097 176.389 176.600 -0.514 0.000 0.999 186 K CA 0.072 56.089 56.287 -0.451 0.000 0.980 186 K CB 0.183 32.285 32.500 -0.664 0.000 0.919 186 K HN 0.386 nan 8.250 nan 0.000 0.484 187 E N 3.695 123.619 120.200 -0.460 0.000 2.130 187 E HA 0.099 4.481 4.350 0.053 0.000 0.284 187 E C -1.062 175.272 176.600 -0.443 0.000 1.018 187 E CA -0.373 55.830 56.400 -0.328 0.000 0.817 187 E CB 0.666 30.259 29.700 -0.178 0.000 1.078 187 E HN 0.417 nan 8.360 nan 0.000 0.396 188 Y N 1.300 121.454 120.300 -0.243 0.000 2.432 188 Y HA 0.115 4.698 4.550 0.055 0.000 0.322 188 Y C 0.951 176.846 175.900 -0.008 0.000 1.246 188 Y CA -0.949 57.035 58.100 -0.193 0.000 1.268 188 Y CB 0.804 38.955 38.460 -0.516 0.000 1.276 188 Y HN 0.420 nan 8.280 nan 0.000 0.499 189 N N 0.873 119.716 118.700 0.237 0.000 2.454 189 N HA -0.028 4.744 4.740 0.053 0.000 0.260 189 N C 0.593 176.280 175.510 0.295 0.000 1.218 189 N CA 0.146 53.318 53.050 0.203 0.000 0.904 189 N CB 1.319 39.901 38.487 0.159 0.000 1.065 189 N HN 0.630 nan 8.380 nan 0.000 0.462 190 V N 1.893 121.938 119.914 0.217 0.000 3.573 190 V HA 0.196 4.348 4.120 0.053 0.000 0.270 190 V C 0.845 176.979 176.094 0.067 0.000 1.221 190 V CA 0.618 63.014 62.300 0.159 0.000 1.163 190 V CB -0.485 31.398 31.823 0.100 0.000 0.847 190 V HN 0.456 nan 8.190 nan 0.000 0.468 191 R N 1.700 122.247 120.500 0.079 0.000 4.138 191 R HA 0.481 4.853 4.340 0.053 0.000 0.206 191 R C -0.263 176.068 176.300 0.051 0.000 1.667 191 R CA 0.186 56.316 56.100 0.051 0.000 1.481 191 R CB 0.467 30.799 30.300 0.054 0.000 1.388 191 R HN 0.658 nan 8.270 nan 0.000 0.776 192 V N -2.788 117.141 119.914 0.024 0.000 3.156 192 V HA 0.946 5.098 4.120 0.053 0.000 0.311 192 V C 0.115 176.205 176.094 -0.008 0.000 1.208 192 V CA -0.833 61.475 62.300 0.013 0.000 1.063 192 V CB 1.498 33.331 31.823 0.017 0.000 1.098 192 V HN 0.569 nan 8.190 nan 0.000 0.452 193 A N 0.675 123.494 122.820 -0.001 0.000 6.861 193 A HA 0.028 4.380 4.320 0.053 0.000 0.278 193 A C 0.232 177.839 177.584 0.039 0.000 2.084 193 A CA 0.593 52.647 52.037 0.029 0.000 0.701 193 A CB -2.271 16.764 19.000 0.058 0.000 1.283 193 A HN 2.166 nan 8.150 nan 0.000 0.398 194 S N -0.249 115.501 115.700 0.083 0.000 2.578 194 S HA 0.516 5.018 4.470 0.053 0.000 0.283 194 S C 1.335 175.977 174.600 0.070 0.000 1.195 194 S CA 0.068 58.300 58.200 0.053 0.000 1.050 194 S CB 1.620 64.829 63.200 0.016 0.000 1.012 194 S HN 0.902 nan 8.310 nan 0.000 0.511 195 R N 0.885 121.309 120.500 -0.126 0.000 2.134 195 R HA -0.218 4.154 4.340 0.053 0.000 0.248 195 R C 1.018 177.281 176.300 -0.062 0.000 1.143 195 R CA 2.087 58.090 56.100 -0.161 0.000 0.957 195 R CB -0.461 29.640 30.300 -0.331 0.000 0.867 195 R HN 0.754 nan 8.270 nan 0.000 0.441 196 Y N -1.231 119.118 120.300 0.081 0.000 2.497 196 Y HA -0.084 4.497 4.550 0.052 0.000 0.292 196 Y C 1.110 176.769 175.900 -0.401 0.000 1.137 196 Y CA 0.639 58.649 58.100 -0.150 0.000 1.285 196 Y CB -0.093 38.201 38.460 -0.277 0.000 0.991 196 Y HN 0.072 nan 8.280 nan 0.000 0.556 197 F N -0.522 119.610 119.950 0.303 0.000 2.654 197 F HA 0.258 4.816 4.527 0.051 0.000 0.303 197 F C 0.634 176.612 175.800 0.298 0.000 1.099 197 F CA -0.819 57.364 58.000 0.306 0.000 1.270 197 F CB 0.056 39.164 39.000 0.180 0.000 1.024 197 F HN -0.340 nan 8.300 nan 0.000 0.548 198 K N 1.211 121.768 120.400 0.261 0.000 2.322 198 K HA 0.358 4.710 4.320 0.053 0.000 0.283 198 K C 0.806 177.340 176.600 -0.109 0.000 1.042 198 K CA -0.270 56.062 56.287 0.074 0.000 0.958 198 K CB 0.785 33.274 32.500 -0.018 0.000 0.984 198 K HN 0.221 nan 8.250 nan 0.000 0.473 199 G N 3.176 111.780 108.800 -0.325 0.000 2.606 199 G HA2 0.069 4.061 3.960 0.053 0.000 0.252 199 G HA3 0.069 4.061 3.960 0.053 0.000 0.252 199 G C -1.754 172.685 174.900 -0.768 0.000 1.206 199 G CA -1.278 43.223 45.100 -0.999 0.000 0.861 199 G HN 0.365 nan 8.290 nan 0.000 0.561 200 P HA -0.149 nan 4.420 nan 0.000 0.216 200 P C 1.936 179.136 177.300 -0.166 0.000 1.150 200 P CA 1.540 64.367 63.100 -0.455 0.000 0.843 200 P CB 0.181 31.628 31.700 -0.422 0.000 0.787 201 E N 0.342 120.442 120.200 -0.167 0.000 2.097 201 E HA -0.195 4.187 4.350 0.053 0.000 0.196 201 E C 1.927 178.454 176.600 -0.123 0.000 1.000 201 E CA 1.395 57.743 56.400 -0.087 0.000 0.804 201 E CB -1.482 28.095 29.700 -0.206 0.000 0.740 201 E HN 0.300 nan 8.360 nan 0.000 0.454 202 L N 0.249 121.345 121.223 -0.212 0.000 2.109 202 L HA -0.046 4.326 4.340 0.053 0.000 0.207 202 L C 2.769 179.592 176.870 -0.077 0.000 1.086 202 L CA 0.708 55.454 54.840 -0.156 0.000 0.760 202 L CB -0.414 41.523 42.059 -0.203 0.000 0.910 202 L HN 0.049 nan 8.230 nan 0.000 0.437 203 L N -0.217 120.950 121.223 -0.094 0.000 2.395 203 L HA -0.049 4.322 4.340 0.053 0.000 0.218 203 L C 1.884 178.748 176.870 -0.011 0.000 1.130 203 L CA 0.383 55.196 54.840 -0.044 0.000 0.826 203 L CB -0.183 41.832 42.059 -0.072 0.000 0.941 203 L HN 0.246 nan 8.230 nan 0.000 0.451 204 V N -5.502 114.403 119.914 -0.015 0.000 3.427 204 V HA 0.237 4.389 4.120 0.053 0.000 0.305 204 V C 0.083 176.170 176.094 -0.011 0.000 1.412 204 V CA -0.355 61.939 62.300 -0.009 0.000 1.086 204 V CB -0.032 31.791 31.823 -0.001 0.000 0.964 204 V HN 0.376 nan 8.190 nan 0.000 0.439 205 D N 0.374 120.774 120.400 0.001 0.000 2.835 205 D HA -0.183 4.489 4.640 0.053 0.000 0.230 205 D C -0.017 176.292 176.300 0.015 0.000 1.130 205 D CA 1.005 55.017 54.000 0.019 0.000 0.738 205 D CB -1.007 39.806 40.800 0.022 0.000 1.090 205 D HN 0.601 nan 8.370 nan 0.000 0.433 206 L N 1.109 122.333 121.223 0.002 0.000 2.295 206 L HA 0.090 4.462 4.340 0.053 0.000 0.288 206 L C 1.611 178.536 176.870 0.091 0.000 1.079 206 L CA -0.051 54.782 54.840 -0.011 0.000 0.830 206 L CB 0.459 42.455 42.059 -0.104 0.000 1.200 206 L HN -0.029 nan 8.230 nan 0.000 0.438 207 Q N 1.354 121.204 119.800 0.083 0.000 2.354 207 Q HA -0.027 4.345 4.340 0.053 0.000 0.203 207 Q C -0.132 175.867 176.000 -0.002 0.000 0.933 207 Q CA 0.509 56.379 55.803 0.111 0.000 0.901 207 Q CB 0.315 29.074 28.738 0.034 0.000 1.007 207 Q HN 0.756 nan 8.270 nan 0.000 0.495 208 D N 0.353 120.753 120.400 0.000 0.000 3.057 208 D HA 0.005 4.677 4.640 0.053 0.000 0.246 208 D C -0.147 176.166 176.300 0.023 0.000 1.238 208 D CA -0.437 53.559 54.000 -0.006 0.000 0.949 208 D CB -0.739 40.072 40.800 0.019 0.000 1.086 208 D HN 0.150 nan 8.370 nan 0.000 0.487 209 Y N -0.176 120.146 120.300 0.036 0.000 2.436 209 Y HA 0.601 5.182 4.550 0.051 0.000 0.336 209 Y C 0.128 176.000 175.900 -0.048 0.000 1.318 209 Y CA -1.082 56.931 58.100 -0.145 0.000 1.493 209 Y CB 0.472 38.794 38.460 -0.230 0.000 1.547 209 Y HN 0.110 nan 8.280 nan 0.000 0.549 210 D N -3.198 117.260 120.400 0.095 0.000 2.921 210 D HA 0.173 4.845 4.640 0.053 0.000 0.329 210 D C 0.091 176.228 176.300 -0.272 0.000 1.293 210 D CA -0.760 53.066 54.000 -0.289 0.000 0.964 210 D CB 0.031 40.477 40.800 -0.589 0.000 1.435 210 D HN 0.359 nan 8.370 nan 0.000 0.548 211 Y N 0.291 120.376 120.300 -0.359 0.000 2.228 211 Y HA -0.176 4.410 4.550 0.060 0.000 0.285 211 Y C 2.650 178.358 175.900 -0.321 0.000 1.178 211 Y CA 1.698 59.477 58.100 -0.537 0.000 1.202 211 Y CB -1.129 36.780 38.460 -0.919 0.000 0.974 211 Y HN 0.455 nan 8.280 nan 0.000 0.527 212 S N -0.099 115.604 115.700 0.005 0.000 2.465 212 S HA -0.206 4.296 4.470 0.053 0.000 0.241 212 S C 1.961 176.632 174.600 0.118 0.000 1.000 212 S CA 1.062 59.318 58.200 0.093 0.000 0.964 212 S CB -0.893 62.398 63.200 0.152 0.000 0.763 212 S HN 0.429 nan 8.310 nan 0.000 0.512 213 L N 2.588 123.844 121.223 0.055 0.000 2.043 213 L HA -0.133 4.239 4.340 0.053 0.000 0.212 213 L C 1.604 178.549 176.870 0.127 0.000 1.075 213 L CA 2.139 56.990 54.840 0.018 0.000 0.752 213 L CB -0.932 41.035 42.059 -0.154 0.000 0.891 213 L HN 0.121 nan 8.230 nan 0.000 0.432 214 D N -0.899 119.591 120.400 0.149 0.000 2.219 214 D HA -0.140 4.532 4.640 0.053 0.000 0.205 214 D C 2.138 178.542 176.300 0.174 0.000 0.970 214 D CA 1.099 55.214 54.000 0.190 0.000 0.851 214 D CB -0.050 40.941 40.800 0.317 0.000 0.943 214 D HN 0.370 nan 8.370 nan 0.000 0.488 215 M N -0.747 118.964 119.600 0.185 0.000 2.349 215 M HA -0.073 4.439 4.480 0.053 0.000 0.266 215 M C 2.050 178.417 176.300 0.111 0.000 1.076 215 M CA 0.518 55.893 55.300 0.124 0.000 1.126 215 M CB -0.957 31.714 32.600 0.119 0.000 1.392 215 M HN 0.286 nan 8.290 nan 0.000 0.440 216 W N 1.349 122.657 121.300 0.014 0.000 2.379 216 W HA -0.147 4.544 4.660 0.051 0.000 0.307 216 W C 1.920 178.484 176.519 0.074 0.000 1.200 216 W CA 1.679 59.033 57.345 0.015 0.000 1.297 216 W CB -0.355 29.105 29.460 -0.000 0.000 1.140 216 W HN 0.190 nan 8.180 nan 0.000 0.507 217 S N 1.594 117.487 115.700 0.321 0.000 2.370 217 S HA -0.257 4.245 4.470 0.053 0.000 0.226 217 S C 1.902 176.603 174.600 0.168 0.000 1.033 217 S CA 1.679 60.070 58.200 0.318 0.000 1.011 217 S CB -0.906 62.446 63.200 0.254 0.000 0.852 217 S HN 0.395 nan 8.310 nan 0.000 0.457 218 L N 1.421 122.673 121.223 0.049 0.000 2.046 218 L HA -0.062 4.310 4.340 0.053 0.000 0.208 218 L C 2.332 179.164 176.870 -0.064 0.000 1.077 218 L CA 1.572 56.406 54.840 -0.010 0.000 0.747 218 L CB -0.853 41.187 42.059 -0.032 0.000 0.896 218 L HN 0.401 nan 8.230 nan 0.000 0.432 219 G N -1.145 107.535 108.800 -0.200 0.000 2.422 219 G HA2 -0.259 3.733 3.960 0.053 0.000 0.218 219 G HA3 -0.259 3.733 3.960 0.053 0.000 0.218 219 G C 1.513 176.206 174.900 -0.344 0.000 1.146 219 G CA 0.891 45.776 45.100 -0.359 0.000 0.769 219 G HN 0.529 nan 8.290 nan 0.000 0.547 220 C N 0.301 119.436 119.300 -0.274 0.000 2.446 220 C HA 0.090 4.582 4.460 0.053 0.000 0.277 220 C C 2.968 177.965 174.990 0.012 0.000 1.275 220 C CA 0.857 59.788 59.018 -0.146 0.000 1.727 220 C CB -0.819 26.928 27.740 0.013 0.000 2.010 220 C HN 0.460 nan 8.230 nan 0.000 0.486 221 M N -0.343 119.385 119.600 0.214 0.000 2.065 221 M HA -0.166 4.346 4.480 0.053 0.000 0.259 221 M C 2.115 178.447 176.300 0.053 0.000 1.069 221 M CA 1.995 57.428 55.300 0.221 0.000 1.110 221 M CB -0.616 32.063 32.600 0.132 0.000 1.328 221 M HN 0.423 nan 8.290 nan 0.000 0.405 222 F N 1.073 120.911 119.950 -0.187 0.000 2.102 222 F HA -0.141 4.429 4.527 0.071 0.000 0.298 222 F C 2.378 177.924 175.800 -0.424 0.000 1.105 222 F CA 1.403 59.239 58.000 -0.273 0.000 1.239 222 F CB -0.708 38.116 39.000 -0.293 0.000 0.991 222 F HN 0.071 nan 8.300 nan 0.000 0.474 223 A N 0.374 122.815 122.820 -0.631 0.000 1.883 223 A HA -0.113 4.239 4.320 0.053 0.000 0.217 223 A C 2.559 179.778 177.584 -0.609 0.000 1.186 223 A CA 1.891 53.356 52.037 -0.953 0.000 0.624 223 A CB -1.840 16.235 19.000 -1.542 0.000 0.822 223 A HN 0.513 nan 8.150 nan 0.000 0.444 224 G N -0.768 107.853 108.800 -0.298 0.000 2.440 224 G HA2 -0.261 3.731 3.960 0.053 0.000 0.218 224 G HA3 -0.261 3.731 3.960 0.053 0.000 0.218 224 G C 1.653 176.506 174.900 -0.077 0.000 1.154 224 G CA 1.364 46.450 45.100 -0.025 0.000 0.767 224 G HN 0.494 nan 8.290 nan 0.000 0.552 225 M N 0.353 119.828 119.600 -0.210 0.000 2.098 225 M HA 0.089 4.601 4.480 0.053 0.000 0.262 225 M C 2.632 178.704 176.300 -0.379 0.000 1.072 225 M CA 1.414 56.565 55.300 -0.249 0.000 1.133 225 M CB -0.349 32.062 32.600 -0.316 0.000 1.344 225 M HN 0.442 nan 8.290 nan 0.000 0.414 226 I N -3.038 117.106 120.570 -0.711 0.000 2.617 226 I HA -0.107 4.095 4.170 0.053 0.000 0.256 226 I C 1.268 176.949 176.117 -0.726 0.000 1.167 226 I CA 1.260 62.065 61.300 -0.826 0.000 1.469 226 I CB -0.387 36.863 38.000 -1.249 0.000 1.098 226 I HN 0.046 nan 8.210 nan 0.000 0.436 227 F N 1.715 121.492 119.950 -0.287 0.000 2.765 227 F HA 0.358 4.917 4.527 0.055 0.000 0.302 227 F C 0.829 176.609 175.800 -0.033 0.000 1.111 227 F CA -0.505 57.433 58.000 -0.103 0.000 1.359 227 F CB -0.342 38.656 39.000 -0.002 0.000 1.097 227 F HN 0.005 nan 8.300 nan 0.000 0.577 228 R N 1.032 121.569 120.500 0.061 0.000 3.264 228 R HA -0.224 4.148 4.340 0.053 0.000 0.251 228 R C -0.087 176.269 176.300 0.094 0.000 0.971 228 R CA 0.467 56.609 56.100 0.070 0.000 0.658 228 R CB -1.647 28.692 30.300 0.066 0.000 1.095 228 R HN 0.287 nan 8.270 nan 0.000 0.443 229 K N 1.504 121.973 120.400 0.114 0.000 2.656 229 K HA 0.197 4.549 4.320 0.053 0.000 0.241 229 K C -1.298 175.323 176.600 0.036 0.000 0.967 229 K CA -0.529 55.797 56.287 0.064 0.000 0.946 229 K CB 1.297 33.845 32.500 0.080 0.000 1.164 229 K HN 0.060 nan 8.250 nan 0.000 0.459 230 E N 5.451 125.636 120.200 -0.026 0.000 2.145 230 E HA 0.355 4.737 4.350 0.053 0.000 0.262 230 E C -2.296 174.189 176.600 -0.191 0.000 0.883 230 E CA -1.934 54.466 56.400 0.000 0.000 0.748 230 E CB 1.067 30.811 29.700 0.075 0.000 1.140 230 E HN 0.363 nan 8.360 nan 0.000 0.417 231 P HA 0.152 nan 4.420 nan 0.000 0.278 231 P C 0.229 177.427 177.300 -0.170 0.000 1.266 231 P CA -0.505 62.499 63.100 -0.161 0.000 0.807 231 P CB 0.695 32.178 31.700 -0.363 0.000 1.094 232 F N 0.202 119.981 119.950 -0.285 0.000 2.113 232 F HA 0.082 4.644 4.527 0.058 0.000 0.297 232 F C 0.594 176.130 175.800 -0.441 0.000 1.103 232 F CA 0.992 58.736 58.000 -0.426 0.000 1.248 232 F CB -0.120 38.506 39.000 -0.624 0.000 0.999 232 F HN 0.025 nan 8.300 nan 0.000 0.475 233 F N 0.151 120.061 119.950 -0.067 0.000 2.325 233 F HA 0.211 4.768 4.527 0.050 0.000 0.369 233 F C -0.791 175.032 175.800 0.039 0.000 1.095 233 F CA -0.985 56.983 58.000 -0.052 0.000 1.082 233 F CB 0.224 39.286 39.000 0.103 0.000 1.289 233 F HN -0.168 nan 8.300 nan 0.000 0.462 234 Y N 3.224 123.524 120.300 -0.001 0.000 2.888 234 Y HA 0.591 5.173 4.550 0.053 0.000 0.341 234 Y C 0.371 176.316 175.900 0.075 0.000 1.241 234 Y CA -1.403 56.648 58.100 -0.082 0.000 1.440 234 Y CB 0.227 38.573 38.460 -0.190 0.000 1.517 234 Y HN 0.550 nan 8.280 nan 0.000 0.518 235 G N 2.500 111.366 108.800 0.111 0.000 2.420 235 G HA2 0.132 4.124 3.960 0.053 0.000 0.284 235 G HA3 0.132 4.124 3.960 0.053 0.000 0.284 235 G C 0.578 175.437 174.900 -0.067 0.000 1.177 235 G CA -0.367 44.691 45.100 -0.070 0.000 0.841 235 G HN 0.828 nan 8.290 nan 0.000 0.527 236 H N -0.440 118.565 119.070 -0.107 0.000 2.547 236 H HA 0.140 4.728 4.556 0.054 0.000 0.272 236 H C -0.307 174.985 175.328 -0.060 0.000 0.971 236 H CA 0.473 56.458 56.048 -0.105 0.000 1.245 236 H CB 0.560 30.252 29.762 -0.118 0.000 1.440 236 H HN 0.522 nan 8.280 nan 0.000 0.540 237 D N -0.325 120.190 120.400 0.192 0.000 2.664 237 D HA 0.049 4.721 4.640 0.053 0.000 0.292 237 D C 0.267 176.587 176.300 0.035 0.000 1.214 237 D CA -0.883 53.174 54.000 0.096 0.000 0.932 237 D CB 0.277 41.139 40.800 0.102 0.000 1.420 237 D HN -0.178 nan 8.370 nan 0.000 0.471 238 N N -0.777 117.924 118.700 0.001 0.000 2.223 238 N HA -0.127 4.645 4.740 0.053 0.000 0.185 238 N C 1.225 176.812 175.510 0.129 0.000 1.016 238 N CA 1.120 54.188 53.050 0.030 0.000 0.863 238 N CB -0.493 38.002 38.487 0.014 0.000 0.983 238 N HN 0.428 nan 8.380 nan 0.000 0.429 239 H N 0.428 119.496 119.070 -0.005 0.000 2.326 239 H HA -0.045 4.543 4.556 0.053 0.000 0.301 239 H C 1.558 176.861 175.328 -0.040 0.000 1.081 239 H CA 1.048 57.089 56.048 -0.011 0.000 1.334 239 H CB -0.589 29.182 29.762 0.014 0.000 1.385 239 H HN 0.248 nan 8.280 nan 0.000 0.504 240 D N -0.025 120.410 120.400 0.058 0.000 2.178 240 D HA -0.144 4.528 4.640 0.053 0.000 0.201 240 D C 2.236 178.478 176.300 -0.098 0.000 0.980 240 D CA 0.860 54.780 54.000 -0.134 0.000 0.842 240 D CB 0.111 40.586 40.800 -0.542 0.000 0.948 240 D HN 0.165 nan 8.370 nan 0.000 0.472 241 Q N -0.251 119.525 119.800 -0.039 0.000 2.061 241 Q HA -0.117 4.255 4.340 0.053 0.000 0.204 241 Q C 2.013 177.987 176.000 -0.043 0.000 0.984 241 Q CA 1.155 56.952 55.803 -0.010 0.000 0.846 241 Q CB -0.608 28.138 28.738 0.013 0.000 0.902 241 Q HN 0.389 nan 8.270 nan 0.000 0.421 242 L N -0.703 120.499 121.223 -0.034 0.000 2.046 242 L HA -0.104 4.268 4.340 0.053 0.000 0.208 242 L C 2.078 178.928 176.870 -0.033 0.000 1.077 242 L CA 1.381 56.193 54.840 -0.046 0.000 0.747 242 L CB -0.649 41.390 42.059 -0.032 0.000 0.896 242 L HN 0.152 nan 8.230 nan 0.000 0.432 243 V N -0.156 119.739 119.914 -0.031 0.000 2.287 243 V HA -0.316 3.836 4.120 0.053 0.000 0.248 243 V C 2.710 178.763 176.094 -0.067 0.000 1.053 243 V CA 1.848 64.127 62.300 -0.035 0.000 1.027 243 V CB -0.833 30.968 31.823 -0.037 0.000 0.646 243 V HN 0.403 nan 8.190 nan 0.000 0.447 244 K N -0.117 120.253 120.400 -0.050 0.000 2.097 244 K HA -0.051 4.301 4.320 0.053 0.000 0.206 244 K C 1.964 178.592 176.600 0.047 0.000 1.049 244 K CA 1.503 57.798 56.287 0.014 0.000 0.933 244 K CB -0.678 31.878 32.500 0.094 0.000 0.717 244 K HN 0.456 nan 8.250 nan 0.000 0.442 245 I N 0.843 121.326 120.570 -0.145 0.000 2.202 245 I HA -0.254 3.948 4.170 0.053 0.000 0.242 245 I C 2.361 178.472 176.117 -0.010 0.000 1.091 245 I CA 1.268 62.377 61.300 -0.320 0.000 1.368 245 I CB -0.380 37.370 38.000 -0.416 0.000 1.058 245 I HN 0.039 nan 8.210 nan 0.000 0.410 246 A N 0.636 123.484 122.820 0.048 0.000 1.972 246 A HA -0.204 4.148 4.320 0.053 0.000 0.219 246 A C 2.208 179.811 177.584 0.031 0.000 1.169 246 A CA 1.457 53.585 52.037 0.152 0.000 0.635 246 A CB -0.464 18.628 19.000 0.154 0.000 0.810 246 A HN 0.338 nan 8.150 nan 0.000 0.446 247 K N -0.598 119.700 120.400 -0.170 0.000 2.442 247 K HA 0.017 4.369 4.320 0.053 0.000 0.198 247 K C 1.352 177.935 176.600 -0.029 0.000 1.042 247 K CA 1.016 57.128 56.287 -0.292 0.000 0.958 247 K CB -0.037 32.241 32.500 -0.369 0.000 0.766 247 K HN 0.391 nan 8.250 nan 0.000 0.474 248 V N 0.298 120.263 119.914 0.084 0.000 2.743 248 V HA -0.041 4.111 4.120 0.053 0.000 0.237 248 V C 1.787 177.883 176.094 0.004 0.000 1.113 248 V CA 0.562 62.935 62.300 0.121 0.000 1.141 248 V CB -0.039 31.987 31.823 0.339 0.000 0.873 248 V HN 0.180 nan 8.190 nan 0.000 0.486 249 L N 0.503 121.750 121.223 0.041 0.000 2.395 249 L HA 0.314 4.686 4.340 0.053 0.000 0.218 249 L C 1.133 178.079 176.870 0.126 0.000 1.130 249 L CA 1.006 55.840 54.840 -0.010 0.000 0.826 249 L CB -0.659 41.263 42.059 -0.229 0.000 0.941 249 L HN 0.610 nan 8.230 nan 0.000 0.451 250 G N -0.246 108.661 108.800 0.179 0.000 2.712 250 G HA2 -0.250 3.742 3.960 0.053 0.000 0.686 250 G HA3 -0.250 3.742 3.960 0.053 0.000 0.686 250 G C 0.522 175.572 174.900 0.249 0.000 1.321 250 G CA -0.145 45.073 45.100 0.197 0.000 0.813 250 G HN 0.192 nan 8.290 nan 0.000 0.599 251 T N -2.134 112.522 114.554 0.171 0.000 3.067 251 T HA 0.098 4.480 4.350 0.053 0.000 0.261 251 T C 1.495 176.214 174.700 0.031 0.000 1.110 251 T CA 1.675 63.828 62.100 0.087 0.000 1.113 251 T CB 0.083 68.987 68.868 0.061 0.000 0.917 251 T HN 0.465 nan 8.240 nan 0.000 0.499 252 D N 2.138 122.575 120.400 0.061 0.000 2.097 252 D HA -0.018 4.654 4.640 0.053 0.000 0.195 252 D C 2.417 178.746 176.300 0.048 0.000 0.989 252 D CA 1.541 55.568 54.000 0.045 0.000 0.827 252 D CB -0.843 39.989 40.800 0.054 0.000 0.966 252 D HN 0.557 nan 8.370 nan 0.000 0.456 253 G N 0.849 109.717 108.800 0.113 0.000 2.422 253 G HA2 -0.207 3.785 3.960 0.053 0.000 0.218 253 G HA3 -0.207 3.785 3.960 0.053 0.000 0.218 253 G C 1.625 176.461 174.900 -0.107 0.000 1.146 253 G CA 0.502 45.704 45.100 0.170 0.000 0.769 253 G HN 0.228 nan 8.290 nan 0.000 0.547 254 L N 1.193 122.162 121.223 -0.424 0.000 2.056 254 L HA 0.042 4.413 4.340 0.053 0.000 0.207 254 L C 2.256 178.999 176.870 -0.212 0.000 1.078 254 L CA 1.720 56.130 54.840 -0.717 0.000 0.749 254 L CB -0.608 41.073 42.059 -0.631 0.000 0.901 254 L HN 0.072 nan 8.230 nan 0.000 0.433 255 N N -0.494 118.141 118.700 -0.109 0.000 2.166 255 N HA -0.172 4.600 4.740 0.053 0.000 0.186 255 N C 1.994 177.500 175.510 -0.007 0.000 1.019 255 N CA 1.585 54.607 53.050 -0.046 0.000 0.856 255 N CB -0.679 37.789 38.487 -0.032 0.000 0.993 255 N HN 0.426 nan 8.380 nan 0.000 0.426 256 V N 0.770 120.697 119.914 0.022 0.000 2.287 256 V HA -0.266 3.886 4.120 0.053 0.000 0.248 256 V C 2.118 178.281 176.094 0.115 0.000 1.053 256 V CA 1.611 63.946 62.300 0.059 0.000 1.027 256 V CB -0.701 31.167 31.823 0.075 0.000 0.646 256 V HN 0.252 nan 8.190 nan 0.000 0.447 257 Y N 0.741 121.042 120.300 0.001 0.000 2.097 257 Y HA -0.212 4.371 4.550 0.054 0.000 0.282 257 Y C 2.177 178.161 175.900 0.140 0.000 1.152 257 Y CA 2.339 60.501 58.100 0.103 0.000 1.136 257 Y CB -0.599 37.872 38.460 0.018 0.000 0.975 257 Y HN 0.305 nan 8.280 nan 0.000 0.498 258 L N 0.028 121.235 121.223 -0.027 0.000 2.046 258 L HA -0.268 4.104 4.340 0.053 0.000 0.208 258 L C 2.254 179.075 176.870 -0.081 0.000 1.077 258 L CA 1.474 56.234 54.840 -0.133 0.000 0.747 258 L CB -0.718 41.292 42.059 -0.082 0.000 0.896 258 L HN 0.259 nan 8.230 nan 0.000 0.432 259 N N 0.326 118.998 118.700 -0.048 0.000 2.166 259 N HA -0.208 4.564 4.740 0.053 0.000 0.186 259 N C 1.774 177.230 175.510 -0.090 0.000 1.019 259 N CA 1.198 54.216 53.050 -0.053 0.000 0.856 259 N CB -0.157 38.308 38.487 -0.036 0.000 0.993 259 N HN 0.348 nan 8.380 nan 0.000 0.426 260 K N 0.202 120.529 120.400 -0.122 0.000 2.026 260 K HA -0.119 4.233 4.320 0.053 0.000 0.208 260 K C 0.859 177.187 176.600 -0.453 0.000 1.048 260 K CA 1.243 57.354 56.287 -0.294 0.000 0.929 260 K CB -0.099 32.193 32.500 -0.347 0.000 0.713 260 K HN 0.189 nan 8.250 nan 0.000 0.439 261 Y N 0.576 120.792 120.300 -0.140 0.000 2.461 261 Y HA 0.275 4.856 4.550 0.051 0.000 0.277 261 Y C -0.277 175.555 175.900 -0.114 0.000 1.182 261 Y CA -0.204 57.818 58.100 -0.130 0.000 1.276 261 Y CB 0.252 38.596 38.460 -0.194 0.000 1.087 261 Y HN -0.009 nan 8.280 nan 0.000 0.519 262 R N 0.705 121.189 120.500 -0.027 0.000 3.264 262 R HA -0.188 4.184 4.340 0.053 0.000 0.251 262 R C -1.070 175.217 176.300 -0.022 0.000 0.971 262 R CA 0.440 56.522 56.100 -0.029 0.000 0.658 262 R CB -2.336 27.950 30.300 -0.025 0.000 1.095 262 R HN 0.357 nan 8.270 nan 0.000 0.443 263 I N 0.836 121.380 120.570 -0.042 0.000 2.441 263 I HA 0.218 4.419 4.170 0.053 0.000 0.295 263 I C 0.382 176.468 176.117 -0.051 0.000 0.994 263 I CA -0.633 60.636 61.300 -0.051 0.000 1.144 263 I CB 1.853 39.799 38.000 -0.090 0.000 1.314 263 I HN 0.116 nan 8.210 nan 0.000 0.445 264 E N 6.191 126.367 120.200 -0.039 0.000 2.183 264 E HA 0.503 4.885 4.350 0.053 0.000 0.271 264 E C -1.006 175.570 176.600 -0.039 0.000 0.919 264 E CA -0.820 55.556 56.400 -0.039 0.000 0.781 264 E CB 2.264 31.946 29.700 -0.030 0.000 1.140 264 E HN 0.410 nan 8.360 nan 0.000 0.402 265 L N 2.296 123.490 121.223 -0.047 0.000 2.461 265 L HA 0.076 4.448 4.340 0.053 0.000 0.272 265 L C 0.263 177.105 176.870 -0.048 0.000 1.197 265 L CA -0.305 54.502 54.840 -0.055 0.000 0.836 265 L CB 0.242 42.258 42.059 -0.072 0.000 1.105 265 L HN 0.458 nan 8.230 nan 0.000 0.477 266 D N 3.105 123.476 120.400 -0.049 0.000 2.455 266 D HA 0.024 4.696 4.640 0.053 0.000 0.241 266 D C -1.413 174.860 176.300 -0.045 0.000 1.138 266 D CA -1.194 52.789 54.000 -0.028 0.000 0.877 266 D CB 0.926 41.727 40.800 0.003 0.000 1.187 266 D HN 0.264 nan 8.370 nan 0.000 0.451 267 P HA -0.169 nan 4.420 nan 0.000 0.217 267 P C 1.133 178.414 177.300 -0.032 0.000 1.148 267 P CA 1.417 64.501 63.100 -0.026 0.000 0.828 267 P CB 0.289 31.982 31.700 -0.012 0.000 0.783 268 Q N -1.464 118.323 119.800 -0.021 0.000 2.119 268 Q HA -0.130 4.242 4.340 0.053 0.000 0.201 268 Q C 2.002 177.949 176.000 -0.087 0.000 0.972 268 Q CA 0.860 56.656 55.803 -0.012 0.000 0.847 268 Q CB -0.684 28.088 28.738 0.057 0.000 0.903 268 Q HN 0.198 nan 8.270 nan 0.000 0.433 269 L N 1.160 122.256 121.223 -0.212 0.000 2.044 269 L HA -0.128 4.244 4.340 0.053 0.000 0.205 269 L C 2.159 178.922 176.870 -0.179 0.000 1.075 269 L CA 1.819 56.431 54.840 -0.380 0.000 0.747 269 L CB -0.593 41.147 42.059 -0.532 0.000 0.903 269 L HN 0.172 nan 8.230 nan 0.000 0.435 270 E N -0.268 119.861 120.200 -0.118 0.000 2.070 270 E HA -0.300 4.082 4.350 0.053 0.000 0.197 270 E C 2.010 178.580 176.600 -0.050 0.000 1.004 270 E CA 1.648 58.005 56.400 -0.071 0.000 0.805 270 E CB -0.129 29.538 29.700 -0.055 0.000 0.744 270 E HN 0.617 nan 8.360 nan 0.000 0.451 271 A N 0.791 123.585 122.820 -0.043 0.000 1.933 271 A HA -0.145 4.207 4.320 0.053 0.000 0.218 271 A C 2.253 179.830 177.584 -0.011 0.000 1.175 271 A CA 1.091 53.114 52.037 -0.023 0.000 0.628 271 A CB -0.557 18.436 19.000 -0.012 0.000 0.814 271 A HN 0.276 nan 8.150 nan 0.000 0.444 272 L N -0.790 120.423 121.223 -0.016 0.000 2.156 272 L HA -0.108 4.264 4.340 0.053 0.000 0.208 272 L C 2.421 179.315 176.870 0.040 0.000 1.095 272 L CA 0.634 55.481 54.840 0.013 0.000 0.770 272 L CB -0.299 41.765 42.059 0.008 0.000 0.914 272 L HN 0.236 nan 8.230 nan 0.000 0.439 273 V N -0.452 119.475 119.914 0.022 0.000 2.453 273 V HA -0.020 4.132 4.120 0.053 0.000 0.247 273 V C 1.718 177.890 176.094 0.130 0.000 1.048 273 V CA 1.229 63.576 62.300 0.079 0.000 1.049 273 V CB -1.007 30.833 31.823 0.029 0.000 0.672 273 V HN 0.680 nan 8.190 nan 0.000 0.457 274 G N 0.240 109.048 108.800 0.014 0.000 2.574 274 G HA2 -0.320 3.672 3.960 0.053 0.000 0.286 274 G HA3 -0.320 3.672 3.960 0.053 0.000 0.286 274 G C 0.062 174.854 174.900 -0.179 0.000 1.212 274 G CA 0.475 45.520 45.100 -0.091 0.000 0.979 274 G HN 0.489 nan 8.290 nan 0.000 0.557 275 R N 0.185 120.421 120.500 -0.441 0.000 2.538 275 R HA 0.569 4.941 4.340 0.053 0.000 0.292 275 R C -1.285 174.628 176.300 -0.646 0.000 1.008 275 R CA -0.684 55.206 56.100 -0.350 0.000 0.896 275 R CB 1.518 31.700 30.300 -0.197 0.000 1.187 275 R HN 0.714 nan 8.270 nan 0.000 0.440 276 H N 0.352 119.430 119.070 0.015 0.000 2.954 276 H HA 0.160 4.748 4.556 0.053 0.000 0.361 276 H C -0.411 174.929 175.328 0.021 0.000 1.122 276 H CA -0.631 55.428 56.048 0.018 0.000 1.217 276 H CB 2.194 31.975 29.762 0.031 0.000 1.776 276 H HN 0.719 nan 8.280 nan 0.000 0.533 277 S N 2.268 118.039 115.700 0.119 0.000 2.593 277 S HA 0.190 4.692 4.470 0.053 0.000 0.269 277 S C 0.543 175.182 174.600 0.066 0.000 1.334 277 S CA -0.860 57.381 58.200 0.069 0.000 1.015 277 S CB 1.517 64.737 63.200 0.032 0.000 0.912 277 S HN 0.630 nan 8.310 nan 0.000 0.541 278 R N 1.432 121.953 120.500 0.036 0.000 2.449 278 R HA 0.101 4.473 4.340 0.053 0.000 0.296 278 R C -0.379 175.883 176.300 -0.065 0.000 1.047 278 R CA -0.278 55.817 56.100 -0.009 0.000 1.018 278 R CB 0.274 30.566 30.300 -0.014 0.000 0.962 278 R HN 0.534 nan 8.270 nan 0.000 0.428 279 K N 5.673 126.010 120.400 -0.105 0.000 2.218 279 K HA 0.289 4.641 4.320 0.053 0.000 0.276 279 K C -2.345 174.104 176.600 -0.251 0.000 1.022 279 K CA -2.235 53.959 56.287 -0.155 0.000 0.946 279 K CB 0.900 33.315 32.500 -0.143 0.000 1.000 279 K HN 0.481 nan 8.250 nan 0.000 0.468 280 P HA 0.132 nan 4.420 nan 0.000 0.276 280 P C 0.188 177.413 177.300 -0.126 0.000 1.230 280 P CA -0.408 62.582 63.100 -0.183 0.000 0.776 280 P CB 0.352 32.006 31.700 -0.076 0.000 0.888 281 W N 1.520 122.923 121.300 0.171 0.000 2.341 281 W HA -0.157 4.538 4.660 0.058 0.000 0.283 281 W C 1.666 178.314 176.519 0.216 0.000 1.215 281 W CA 0.266 57.781 57.345 0.284 0.000 1.211 281 W CB -0.848 28.764 29.460 0.252 0.000 1.131 281 W HN 0.338 nan 8.180 nan 0.000 0.552 282 L N 0.298 121.688 121.223 0.278 0.000 2.376 282 L HA -0.096 4.276 4.340 0.053 0.000 0.219 282 L C 2.223 179.066 176.870 -0.045 0.000 1.133 282 L CA 0.882 55.815 54.840 0.155 0.000 0.816 282 L CB -0.616 41.512 42.059 0.116 0.000 0.933 282 L HN -0.033 nan 8.230 nan 0.000 0.449 283 K N 0.020 120.272 120.400 -0.246 0.000 2.286 283 K HA -0.172 4.180 4.320 0.053 0.000 0.203 283 K C 1.489 177.682 176.600 -0.678 0.000 1.045 283 K CA 1.408 57.387 56.287 -0.514 0.000 0.935 283 K CB -0.103 31.972 32.500 -0.708 0.000 0.737 283 K HN 0.241 nan 8.250 nan 0.000 0.460 284 F N 0.648 120.474 119.950 -0.208 0.000 2.776 284 F HA 0.124 4.683 4.527 0.054 0.000 0.300 284 F C 1.068 176.779 175.800 -0.149 0.000 1.116 284 F CA -0.339 57.451 58.000 -0.351 0.000 1.375 284 F CB -0.331 38.098 39.000 -0.952 0.000 1.109 284 F HN -0.047 nan 8.300 nan 0.000 0.585 285 M N 1.331 121.008 119.600 0.129 0.000 2.235 285 M HA 0.443 4.955 4.480 0.053 0.000 0.351 285 M C -0.513 175.862 176.300 0.124 0.000 1.178 285 M CA -0.373 55.069 55.300 0.236 0.000 1.143 285 M CB 0.993 33.725 32.600 0.221 0.000 1.530 285 M HN 0.137 nan 8.290 nan 0.000 0.461 286 N N 2.162 120.943 118.700 0.135 0.000 3.439 286 N HA 0.591 5.363 4.740 0.053 0.000 0.313 286 N C -0.091 175.475 175.510 0.092 0.000 1.598 286 N CA -0.335 52.767 53.050 0.087 0.000 0.830 286 N CB 0.499 39.030 38.487 0.074 0.000 1.849 286 N HN 0.625 nan 8.380 nan 0.000 0.598 287 A N -0.735 122.128 122.820 0.073 0.000 1.930 287 A HA -0.124 4.228 4.320 0.053 0.000 0.217 287 A C 1.521 179.164 177.584 0.098 0.000 1.175 287 A CA 2.151 54.232 52.037 0.073 0.000 0.627 287 A CB -1.131 17.899 19.000 0.049 0.000 0.815 287 A HN 0.785 nan 8.150 nan 0.000 0.443 288 D N 0.208 120.667 120.400 0.099 0.000 2.269 288 D HA -0.123 4.549 4.640 0.053 0.000 0.208 288 D C 1.178 177.590 176.300 0.187 0.000 0.963 288 D CA 1.437 55.507 54.000 0.117 0.000 0.864 288 D CB -0.140 40.714 40.800 0.090 0.000 0.936 288 D HN 0.605 nan 8.370 nan 0.000 0.505 289 N N -0.825 117.965 118.700 0.150 0.000 2.171 289 N HA -0.018 4.753 4.740 0.053 0.000 0.212 289 N C 1.341 176.846 175.510 -0.008 0.000 1.184 289 N CA 0.011 53.092 53.050 0.052 0.000 0.888 289 N CB -0.536 37.984 38.487 0.055 0.000 1.038 289 N HN 0.140 nan 8.380 nan 0.000 0.517 290 Q N 0.855 120.737 119.800 0.136 0.000 2.084 290 Q HA -0.218 4.154 4.340 0.053 0.000 0.202 290 Q C 1.528 177.575 176.000 0.079 0.000 0.978 290 Q CA 1.734 57.601 55.803 0.107 0.000 0.844 290 Q CB -0.305 28.511 28.738 0.129 0.000 0.898 290 Q HN 0.694 nan 8.270 nan 0.000 0.426 291 H N -0.540 118.540 119.070 0.016 0.000 2.543 291 H HA -0.092 4.497 4.556 0.054 0.000 0.286 291 H C 1.434 176.761 175.328 -0.000 0.000 1.037 291 H CA 0.968 57.022 56.048 0.011 0.000 1.250 291 H CB -0.258 29.511 29.762 0.012 0.000 1.373 291 H HN 0.367 nan 8.280 nan 0.000 0.580 292 L N 0.517 121.431 121.223 -0.515 0.000 2.590 292 L HA 0.202 4.574 4.340 0.053 0.000 0.227 292 L C 0.654 177.372 176.870 -0.253 0.000 1.099 292 L CA -0.131 54.469 54.840 -0.399 0.000 0.872 292 L CB 0.878 42.626 42.059 -0.519 0.000 1.088 292 L HN 0.024 nan 8.230 nan 0.000 0.479 293 V N 1.131 120.926 119.914 -0.197 0.000 2.383 293 V HA 0.450 4.602 4.120 0.053 0.000 0.275 293 V C -0.049 176.021 176.094 -0.040 0.000 1.036 293 V CA -0.178 62.024 62.300 -0.163 0.000 0.889 293 V CB 1.352 33.117 31.823 -0.097 0.000 0.985 293 V HN 0.337 nan 8.190 nan 0.000 0.459 294 S N 5.615 121.299 115.700 -0.027 0.000 2.627 294 S HA 0.653 5.155 4.470 0.053 0.000 0.283 294 S C -2.389 172.238 174.600 0.044 0.000 1.127 294 S CA -1.337 56.883 58.200 0.034 0.000 0.863 294 S CB 1.884 65.121 63.200 0.062 0.000 1.121 294 S HN 0.402 nan 8.310 nan 0.000 0.479 295 P HA -0.062 nan 4.420 nan 0.000 0.218 295 P C 1.193 178.545 177.300 0.086 0.000 1.148 295 P CA 1.077 64.223 63.100 0.077 0.000 0.822 295 P CB 0.123 31.870 31.700 0.078 0.000 0.784 296 E N -0.639 119.631 120.200 0.117 0.000 2.106 296 E HA -0.102 4.280 4.350 0.053 0.000 0.192 296 E C 2.021 178.645 176.600 0.041 0.000 0.984 296 E CA 1.271 57.786 56.400 0.192 0.000 0.806 296 E CB -0.714 29.157 29.700 0.285 0.000 0.750 296 E HN 0.175 nan 8.360 nan 0.000 0.458 297 A N 1.590 124.380 122.820 -0.049 0.000 1.873 297 A HA -0.137 4.215 4.320 0.053 0.000 0.215 297 A C 2.195 179.629 177.584 -0.251 0.000 1.186 297 A CA 0.937 52.767 52.037 -0.344 0.000 0.616 297 A CB -0.389 18.472 19.000 -0.232 0.000 0.823 297 A HN 0.100 nan 8.150 nan 0.000 0.442 298 I N 0.451 120.919 120.570 -0.170 0.000 2.179 298 I HA -0.217 3.985 4.170 0.053 0.000 0.242 298 I C 2.165 178.184 176.117 -0.163 0.000 1.088 298 I CA 2.115 63.306 61.300 -0.182 0.000 1.357 298 I CB -1.502 36.520 38.000 0.036 0.000 1.051 298 I HN 0.411 nan 8.210 nan 0.000 0.409 299 D N 0.582 120.967 120.400 -0.025 0.000 2.116 299 D HA -0.286 4.386 4.640 0.053 0.000 0.193 299 D C 2.177 178.444 176.300 -0.056 0.000 0.998 299 D CA 1.311 55.340 54.000 0.049 0.000 0.836 299 D CB -0.186 40.736 40.800 0.204 0.000 0.951 299 D HN 0.208 nan 8.370 nan 0.000 0.449 300 F N 0.585 120.257 119.950 -0.462 0.000 2.075 300 F HA -0.122 4.431 4.527 0.044 0.000 0.297 300 F C 1.993 177.492 175.800 -0.503 0.000 1.113 300 F CA 1.093 58.609 58.000 -0.807 0.000 1.218 300 F CB -0.947 37.304 39.000 -1.249 0.000 0.984 300 F HN 0.096 nan 8.300 nan 0.000 0.472 301 L N 1.004 121.848 121.223 -0.631 0.000 2.012 301 L HA -0.240 4.132 4.340 0.053 0.000 0.210 301 L C 2.015 178.462 176.870 -0.705 0.000 1.073 301 L CA 2.556 56.952 54.840 -0.741 0.000 0.748 301 L CB -1.356 40.214 42.059 -0.816 0.000 0.891 301 L HN 0.318 nan 8.230 nan 0.000 0.431 302 D N -0.951 119.142 120.400 -0.512 0.000 2.218 302 D HA -0.205 4.467 4.640 0.053 0.000 0.204 302 D C 1.927 178.191 176.300 -0.059 0.000 0.976 302 D CA 1.236 55.172 54.000 -0.108 0.000 0.853 302 D CB 0.039 40.955 40.800 0.193 0.000 0.939 302 D HN 0.356 nan 8.370 nan 0.000 0.481 303 K N -0.779 119.522 120.400 -0.166 0.000 2.459 303 K HA 0.122 4.474 4.320 0.053 0.000 0.193 303 K C 1.558 178.063 176.600 -0.158 0.000 1.030 303 K CA 0.148 56.380 56.287 -0.091 0.000 1.026 303 K CB 0.450 32.940 32.500 -0.017 0.000 0.809 303 K HN 0.252 nan 8.250 nan 0.000 0.504 304 L N 0.017 121.044 121.223 -0.326 0.000 2.269 304 L HA 0.099 4.470 4.340 0.053 0.000 0.200 304 L C 0.808 177.563 176.870 -0.191 0.000 1.069 304 L CA 0.216 54.872 54.840 -0.305 0.000 0.804 304 L CB 0.130 41.866 42.059 -0.538 0.000 0.987 304 L HN 0.060 nan 8.230 nan 0.000 0.468 305 L N 2.661 123.718 121.223 -0.275 0.000 2.391 305 L HA 0.166 4.538 4.340 0.053 0.000 0.249 305 L C -0.315 176.645 176.870 0.150 0.000 1.308 305 L CA -0.027 54.657 54.840 -0.260 0.000 1.209 305 L CB -0.498 41.356 42.059 -0.341 0.000 1.401 305 L HN 0.172 nan 8.230 nan 0.000 0.416 306 R N 0.575 121.234 120.500 0.264 0.000 2.562 306 R HA 0.210 4.582 4.340 0.053 0.000 0.298 306 R C 0.296 176.686 176.300 0.150 0.000 0.961 306 R CA -0.752 55.456 56.100 0.181 0.000 0.881 306 R CB 1.344 31.723 30.300 0.132 0.000 1.159 306 R HN 0.170 nan 8.270 nan 0.000 0.450 307 Y N 0.310 120.595 120.300 -0.024 0.000 2.114 307 Y HA -0.224 4.358 4.550 0.054 0.000 0.282 307 Y C 1.194 176.613 175.900 -0.801 0.000 1.165 307 Y CA 1.553 59.351 58.100 -0.503 0.000 1.148 307 Y CB -0.051 38.062 38.460 -0.578 0.000 0.972 307 Y HN 0.462 nan 8.280 nan 0.000 0.504 308 D N 0.282 120.532 120.400 -0.250 0.000 2.338 308 D HA -0.059 4.613 4.640 0.053 0.000 0.255 308 D C 1.302 177.584 176.300 -0.029 0.000 1.237 308 D CA 0.042 53.995 54.000 -0.079 0.000 0.883 308 D CB 0.153 41.075 40.800 0.203 0.000 1.087 308 D HN 0.454 nan 8.370 nan 0.000 0.485 309 H N 2.982 122.074 119.070 0.037 0.000 2.422 309 H HA -0.141 4.446 4.556 0.052 0.000 0.298 309 H C 0.880 176.273 175.328 0.108 0.000 1.098 309 H CA 0.949 57.032 56.048 0.058 0.000 1.315 309 H CB -0.058 29.720 29.762 0.026 0.000 1.382 309 H HN 0.542 nan 8.280 nan 0.000 0.523 310 Q N 0.582 120.202 119.800 -0.299 0.000 2.364 310 Q HA -0.059 4.313 4.340 0.053 0.000 0.207 310 Q C 1.490 177.504 176.000 0.023 0.000 0.970 310 Q CA 0.935 56.697 55.803 -0.067 0.000 0.888 310 Q CB 0.177 28.895 28.738 -0.034 0.000 0.951 310 Q HN 0.707 nan 8.270 nan 0.000 0.469 311 E N 0.112 120.335 120.200 0.040 0.000 2.447 311 E HA 0.035 4.417 4.350 0.053 0.000 0.195 311 E C 0.003 176.645 176.600 0.069 0.000 1.028 311 E CA -0.171 56.268 56.400 0.065 0.000 0.876 311 E CB 0.427 30.177 29.700 0.083 0.000 0.885 311 E HN 0.196 nan 8.360 nan 0.000 0.500 312 R N 1.049 121.595 120.500 0.077 0.000 2.641 312 R HA 0.200 4.572 4.340 0.053 0.000 0.269 312 R C 0.160 176.498 176.300 0.063 0.000 1.074 312 R CA -0.309 55.834 56.100 0.072 0.000 1.133 312 R CB 0.628 30.989 30.300 0.103 0.000 1.029 312 R HN 0.016 nan 8.270 nan 0.000 0.488 313 L N 1.862 123.114 121.223 0.049 0.000 2.514 313 L HA -0.020 4.352 4.340 0.053 0.000 0.280 313 L C 1.205 178.122 176.870 0.079 0.000 1.223 313 L CA 0.150 55.035 54.840 0.074 0.000 0.864 313 L CB 0.031 42.151 42.059 0.103 0.000 1.118 313 L HN 0.776 nan 8.230 nan 0.000 0.494 314 T N -0.311 114.288 114.554 0.075 0.000 2.813 314 T HA 0.275 4.657 4.350 0.053 0.000 0.297 314 T C 1.157 175.917 174.700 0.101 0.000 1.036 314 T CA -0.240 61.909 62.100 0.081 0.000 1.044 314 T CB 1.350 70.234 68.868 0.027 0.000 0.993 314 T HN 0.657 nan 8.240 nan 0.000 0.535 315 A N 0.772 123.672 122.820 0.134 0.000 1.969 315 A HA 0.056 4.408 4.320 0.053 0.000 0.218 315 A C 2.151 179.744 177.584 0.015 0.000 1.169 315 A CA 1.241 53.319 52.037 0.069 0.000 0.635 315 A CB -0.927 18.094 19.000 0.035 0.000 0.810 315 A HN 0.822 nan 8.150 nan 0.000 0.445 316 L N -0.142 121.103 121.223 0.037 0.000 2.056 316 L HA -0.111 4.261 4.340 0.053 0.000 0.207 316 L C 2.242 179.129 176.870 0.028 0.000 1.078 316 L CA 2.082 56.930 54.840 0.012 0.000 0.749 316 L CB -0.392 41.682 42.059 0.026 0.000 0.901 316 L HN 0.485 nan 8.230 nan 0.000 0.433 317 E N -0.535 119.698 120.200 0.054 0.000 2.077 317 E HA -0.235 4.147 4.350 0.053 0.000 0.193 317 E C 2.183 178.879 176.600 0.160 0.000 0.989 317 E CA 1.081 57.538 56.400 0.094 0.000 0.800 317 E CB -0.291 29.469 29.700 0.100 0.000 0.746 317 E HN 0.651 nan 8.360 nan 0.000 0.452 318 A N 1.128 124.052 122.820 0.174 0.000 1.902 318 A HA -0.202 4.150 4.320 0.053 0.000 0.217 318 A C 2.150 179.815 177.584 0.136 0.000 1.181 318 A CA 1.418 53.636 52.037 0.301 0.000 0.623 318 A CB -0.494 18.703 19.000 0.328 0.000 0.818 318 A HN 0.157 nan 8.150 nan 0.000 0.443 319 M N 0.013 119.580 119.600 -0.054 0.000 2.267 319 M HA -0.129 4.383 4.480 0.053 0.000 0.263 319 M C 1.994 178.380 176.300 0.143 0.000 1.063 319 M CA 1.835 57.046 55.300 -0.148 0.000 1.090 319 M CB -0.506 31.939 32.600 -0.259 0.000 1.392 319 M HN 0.688 nan 8.290 nan 0.000 0.422 320 T N -3.721 110.925 114.554 0.153 0.000 3.107 320 T HA 0.009 4.390 4.350 0.053 0.000 0.249 320 T C 0.645 175.454 174.700 0.181 0.000 1.096 320 T CA -0.217 61.974 62.100 0.151 0.000 1.012 320 T CB -0.400 68.522 68.868 0.090 0.000 0.977 320 T HN 0.322 nan 8.240 nan 0.000 0.527 321 H N 2.528 121.706 119.070 0.181 0.000 2.871 321 H HA 0.123 4.703 4.556 0.039 0.000 0.355 321 H C -1.885 173.494 175.328 0.085 0.000 1.092 321 H CA -1.324 54.804 56.048 0.133 0.000 1.420 321 H CB 1.562 31.383 29.762 0.098 0.000 1.400 321 H HN -0.027 nan 8.280 nan 0.000 0.604 322 P HA -0.143 nan 4.420 nan 0.000 0.225 322 P C 1.080 178.415 177.300 0.058 0.000 1.148 322 P CA 0.829 63.898 63.100 -0.052 0.000 0.779 322 P CB -0.254 31.367 31.700 -0.131 0.000 0.780 323 Y N 0.015 120.381 120.300 0.110 0.000 2.193 323 Y HA -0.210 4.364 4.550 0.041 0.000 0.285 323 Y C 1.360 176.950 175.900 -0.517 0.000 1.166 323 Y CA 1.614 59.526 58.100 -0.313 0.000 1.181 323 Y CB -0.968 37.040 38.460 -0.753 0.000 0.976 323 Y HN -0.108 nan 8.280 nan 0.000 0.520 324 F N 0.699 120.547 119.950 -0.168 0.000 2.773 324 F HA 0.061 4.610 4.527 0.038 0.000 0.304 324 F C 2.064 177.701 175.800 -0.271 0.000 1.129 324 F CA 0.305 58.116 58.000 -0.314 0.000 1.378 324 F CB -0.628 38.213 39.000 -0.264 0.000 1.095 324 F HN 0.169 nan 8.300 nan 0.000 0.565 325 Q N 0.811 120.574 119.800 -0.061 0.000 2.152 325 Q HA -0.297 4.075 4.340 0.053 0.000 0.206 325 Q C 1.922 177.884 176.000 -0.063 0.000 0.985 325 Q CA 2.125 57.897 55.803 -0.052 0.000 0.863 325 Q CB -0.741 27.971 28.738 -0.042 0.000 0.904 325 Q HN 0.573 nan 8.270 nan 0.000 0.422 326 Q N 0.119 119.887 119.800 -0.053 0.000 2.123 326 Q HA -0.078 4.294 4.340 0.053 0.000 0.199 326 Q C 2.026 178.058 176.000 0.054 0.000 0.966 326 Q CA 1.468 57.273 55.803 0.004 0.000 0.845 326 Q CB 0.142 28.912 28.738 0.052 0.000 0.907 326 Q HN 0.403 nan 8.270 nan 0.000 0.439 327 V N 1.144 121.062 119.914 0.007 0.000 2.343 327 V HA -0.282 3.870 4.120 0.053 0.000 0.247 327 V C 2.328 178.263 176.094 -0.264 0.000 1.051 327 V CA 2.045 64.276 62.300 -0.114 0.000 1.036 327 V CB -0.614 30.982 31.823 -0.379 0.000 0.654 327 V HN 0.349 nan 8.190 nan 0.000 0.451 328 R N 0.323 120.623 120.500 -0.333 0.000 2.081 328 R HA -0.092 4.280 4.340 0.053 0.000 0.235 328 R C 2.467 178.711 176.300 -0.093 0.000 1.131 328 R CA 1.486 57.446 56.100 -0.233 0.000 0.960 328 R CB -0.645 29.570 30.300 -0.142 0.000 0.856 328 R HN 0.530 nan 8.270 nan 0.000 0.436 329 A N 1.275 124.054 122.820 -0.068 0.000 1.933 329 A HA -0.069 4.283 4.320 0.053 0.000 0.218 329 A C 2.337 179.901 177.584 -0.033 0.000 1.175 329 A CA 1.609 53.621 52.037 -0.042 0.000 0.628 329 A CB -0.448 18.527 19.000 -0.042 0.000 0.814 329 A HN 0.395 nan 8.150 nan 0.000 0.444 330 A N -0.462 122.343 122.820 -0.024 0.000 1.929 330 A HA -0.093 4.259 4.320 0.053 0.000 0.216 330 A C 1.999 179.585 177.584 0.003 0.000 1.176 330 A CA 1.614 53.645 52.037 -0.011 0.000 0.628 330 A CB -0.407 18.607 19.000 0.023 0.000 0.816 330 A HN 0.661 nan 8.150 nan 0.000 0.444 331 E N 0.319 120.523 120.200 0.006 0.000 2.047 331 E HA -0.194 4.188 4.350 0.053 0.000 0.191 331 E C 1.719 178.330 176.600 0.017 0.000 0.987 331 E CA 1.233 57.650 56.400 0.028 0.000 0.799 331 E CB -0.279 29.444 29.700 0.037 0.000 0.752 331 E HN 0.763 nan 8.360 nan 0.000 0.449 332 N N -0.250 118.452 118.700 0.004 0.000 2.132 332 N HA -0.120 4.652 4.740 0.053 0.000 0.191 332 N C 0.452 175.962 175.510 0.000 0.000 1.015 332 N CA 0.811 53.863 53.050 0.003 0.000 0.864 332 N CB 0.032 38.518 38.487 -0.003 0.000 1.006 332 N HN -0.034 nan 8.380 nan 0.000 0.430 333 S N 0.000 115.697 115.700 -0.006 0.000 2.498 333 S HA 0.000 4.502 4.470 0.053 0.000 0.327 333 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 333 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517