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 1mty_1_C DATA FIRST_RESID 6 DATA SEQUENCE ERRRGLTDPE MAAVILKALP EAPLDGNNKM GYFVTPRWKR LTEYEALTVY DATA SEQUENCE AQPNADWIAG GLDWGDWTQK FHGGRPSWGN ETTELRTVDW FKHRDPLRRW DATA SEQUENCE HAPYVKDKAE EWRYTDRFLQ GYSADGQIRA MNPTWRDEFI NRYWGAFLFN DATA SEQUENCE EYGLFNAHSQ GAREALSDVT RVSLAFWGFD KIDIAQMIQL ERGFLAKIVP DATA SEQUENCE GFDESTAVPK AEWTNGEVYK SARLAVEGLW QEVFDWNESA FSVHAVYDAL DATA SEQUENCE FGQFVRREFF QRLAPRFGDN LTPFFINQAQ TYFQIAKQGV QDLYYNCLGD DATA SEQUENCE DPEFSDYNRT VMRNWTGKWL EPTIAALRDF MGLFAKLPAG TTDKEEITAS DATA SEQUENCE LYRVVDDWIE DYASRIDFKA DRDQIVKAVL AGLK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.603 176.600 0.005 0.000 1.382 6 E CA 0.000 56.403 56.400 0.004 0.000 0.976 6 E CB 0.000 29.703 29.700 0.004 0.000 0.812 7 R N 2.077 122.580 120.500 0.005 0.000 2.491 7 R HA 0.059 nan 4.340 nan 0.000 0.283 7 R C -0.283 176.020 176.300 0.005 0.000 1.072 7 R CA -0.113 55.990 56.100 0.005 0.000 1.048 7 R CB 0.699 31.002 30.300 0.006 0.000 0.983 7 R HN 0.167 8.440 8.270 0.005 0.000 0.450 8 R N 2.981 123.484 120.500 0.005 0.000 2.338 8 R HA 0.125 nan 4.340 nan 0.000 0.317 8 R C -0.730 175.573 176.300 0.005 0.000 0.968 8 R CA -0.628 55.475 56.100 0.005 0.000 0.849 8 R CB 1.176 31.479 30.300 0.005 0.000 1.128 8 R HN 0.236 8.508 8.270 0.005 0.000 0.448 9 R N 3.307 123.811 120.500 0.006 0.000 2.368 9 R HA 0.158 nan 4.340 nan 0.000 0.302 9 R C 0.773 177.076 176.300 0.006 0.000 1.002 9 R CA -0.713 55.391 56.100 0.006 0.000 0.929 9 R CB 1.459 31.764 30.300 0.007 0.000 1.073 9 R HN 0.446 8.720 8.270 0.006 0.000 0.464 10 G N 2.747 111.551 108.800 0.006 0.000 2.470 10 G HA2 -0.222 nan 3.960 nan 0.000 0.220 10 G HA3 -0.222 nan 3.960 nan 0.000 0.220 10 G C -0.212 174.692 174.900 0.006 0.000 1.121 10 G CA 1.476 46.580 45.100 0.006 0.000 0.766 10 G HN 0.587 8.881 8.290 0.006 0.000 0.553 11 L N -2.088 119.139 121.223 0.007 0.000 2.270 11 L HA 0.120 nan 4.340 nan 0.000 0.210 11 L C 0.649 177.523 176.870 0.007 0.000 1.104 11 L CA 0.892 55.736 54.840 0.007 0.000 0.804 11 L CB 0.208 42.272 42.059 0.008 0.000 0.937 11 L HN -0.471 7.725 8.230 0.007 0.038 0.450 12 T N -7.908 106.650 114.554 0.007 0.000 2.959 12 T HA 0.090 nan 4.350 nan 0.000 0.254 12 T C 0.316 175.019 174.700 0.006 0.000 1.003 12 T CA -0.398 61.706 62.100 0.006 0.000 0.950 12 T CB 1.213 70.085 68.868 0.007 0.000 1.090 12 T HN -0.599 7.645 8.240 0.007 0.000 0.503 13 D N 4.242 124.646 120.400 0.005 0.000 2.343 13 D HA 0.352 nan 4.640 nan 0.000 0.255 13 D C -1.005 175.298 176.300 0.004 0.000 1.187 13 D CA -2.063 51.940 54.000 0.005 0.000 0.875 13 D CB 1.585 42.388 40.800 0.005 0.000 1.136 13 D HN -0.376 7.998 8.370 0.006 0.000 0.469 14 P HA -0.304 nan 4.420 nan 0.000 0.215 14 P C 1.350 178.652 177.300 0.004 0.000 1.157 14 P CA 2.522 65.624 63.100 0.004 0.000 0.874 14 P CB 0.144 31.846 31.700 0.004 0.000 0.790 15 E N -2.069 118.133 120.200 0.004 0.000 2.017 15 E HA -0.281 nan 4.350 nan 0.000 0.193 15 E C 2.280 178.882 176.600 0.004 0.000 0.997 15 E CA 3.051 59.453 56.400 0.003 0.000 0.804 15 E CB -0.358 29.344 29.700 0.003 0.000 0.757 15 E HN -0.200 8.224 8.360 0.004 -0.062 0.448 16 M N -0.848 118.754 119.600 0.004 0.000 2.132 16 M HA -0.363 nan 4.480 nan 0.000 0.263 16 M C 2.293 178.596 176.300 0.004 0.000 1.065 16 M CA 3.618 58.920 55.300 0.004 0.000 1.122 16 M CB 0.120 32.723 32.600 0.004 0.000 1.365 16 M HN -0.324 8.292 8.290 0.004 -0.323 0.411 17 A N -1.163 121.659 122.820 0.004 0.000 1.902 17 A HA -0.329 nan 4.320 nan 0.000 0.217 17 A C 1.582 179.169 177.584 0.004 0.000 1.181 17 A CA 3.189 55.229 52.037 0.005 0.000 0.623 17 A CB -1.115 17.888 19.000 0.005 0.000 0.818 17 A HN 0.581 8.734 8.150 0.004 0.000 0.443 18 A N -2.206 120.617 122.820 0.004 0.000 1.908 18 A HA -0.303 nan 4.320 nan 0.000 0.218 18 A C 2.155 179.741 177.584 0.003 0.000 1.181 18 A CA 3.253 55.292 52.037 0.003 0.000 0.627 18 A CB -0.704 18.298 19.000 0.003 0.000 0.818 18 A HN -0.295 7.857 8.150 0.004 0.000 0.445 19 V N -0.567 119.349 119.914 0.003 0.000 2.343 19 V HA -0.450 nan 4.120 nan 0.000 0.247 19 V C 2.295 178.391 176.094 0.003 0.000 1.051 19 V CA 4.211 66.512 62.300 0.003 0.000 1.036 19 V CB -0.675 31.150 31.823 0.003 0.000 0.654 19 V HN -0.554 7.557 8.190 0.003 0.081 0.451 20 I N -0.379 120.193 120.570 0.004 0.000 2.113 20 I HA -0.540 nan 4.170 nan 0.000 0.238 20 I C 2.214 178.333 176.117 0.004 0.000 1.070 20 I CA 4.065 65.367 61.300 0.004 0.000 1.332 20 I CB -0.125 37.877 38.000 0.005 0.000 1.044 20 I HN -0.154 7.989 8.210 0.004 0.070 0.402 21 L N -1.361 119.865 121.223 0.004 0.000 2.043 21 L HA -0.395 nan 4.340 nan 0.000 0.212 21 L C 2.503 179.375 176.870 0.003 0.000 1.075 21 L CA 2.948 57.790 54.840 0.003 0.000 0.752 21 L CB -1.310 40.751 42.059 0.003 0.000 0.891 21 L HN 0.367 8.492 8.230 0.004 0.108 0.432 22 K N -0.552 119.850 120.400 0.003 0.000 2.147 22 K HA -0.271 nan 4.320 nan 0.000 0.205 22 K C 0.898 177.499 176.600 0.002 0.000 1.049 22 K CA 2.654 58.942 56.287 0.002 0.000 0.936 22 K CB -0.048 32.453 32.500 0.002 0.000 0.722 22 K HN -0.147 8.093 8.250 0.003 0.012 0.446 23 A N -2.185 120.637 122.820 0.002 0.000 2.072 23 A HA -0.044 nan 4.320 nan 0.000 0.216 23 A C 0.076 177.661 177.584 0.002 0.000 1.156 23 A CA 0.283 52.321 52.037 0.002 0.000 0.701 23 A CB 0.358 19.359 19.000 0.003 0.000 0.816 23 A HN -0.403 7.611 8.150 0.003 0.138 0.458 24 L N 1.087 122.311 121.223 0.002 0.000 2.483 24 L HA -0.018 nan 4.340 nan 0.000 0.276 24 L C -1.285 175.586 176.870 0.001 0.000 1.213 24 L CA -1.142 53.699 54.840 0.002 0.000 0.843 24 L CB -0.328 41.732 42.059 0.002 0.000 1.107 24 L HN -0.547 7.542 8.230 0.002 0.142 0.487 25 P HA 0.034 nan 4.420 nan 0.000 0.279 25 P C -0.707 176.593 177.300 -0.000 0.000 1.282 25 P CA -0.555 62.545 63.100 -0.000 0.000 0.788 25 P CB 1.000 32.699 31.700 -0.001 0.000 1.139 26 E N -0.859 119.341 120.200 -0.001 0.000 2.158 26 E HA -0.071 nan 4.350 nan 0.000 0.191 26 E C -0.546 176.053 176.600 -0.001 0.000 0.982 26 E CA 1.263 57.663 56.400 -0.001 0.000 0.823 26 E CB 0.204 29.903 29.700 -0.001 0.000 0.766 26 E HN 0.409 8.768 8.360 -0.002 0.000 0.468 27 A N -1.004 121.814 122.820 -0.002 0.000 2.593 27 A HA 0.539 nan 4.320 nan 0.000 0.290 27 A C -2.577 175.005 177.584 -0.004 0.000 1.126 27 A CA -1.500 50.535 52.037 -0.003 0.000 0.695 27 A CB 1.094 20.091 19.000 -0.004 0.000 1.290 27 A HN -0.232 7.916 8.150 -0.003 0.000 0.414 28 P HA 0.104 nan 4.420 nan 0.000 0.267 28 P C -0.938 176.357 177.300 -0.009 0.000 1.200 28 P CA -0.111 62.985 63.100 -0.006 0.000 0.772 28 P CB 0.485 32.180 31.700 -0.007 0.000 0.855 29 L N 0.812 122.030 121.223 -0.009 0.000 2.622 29 L HA 0.016 nan 4.340 nan 0.000 0.233 29 L C 0.186 177.046 176.870 -0.017 0.000 1.156 29 L CA 1.986 56.820 54.840 -0.011 0.000 0.866 29 L CB -0.528 41.526 42.059 -0.008 0.000 0.980 29 L HN 0.270 8.496 8.230 -0.006 0.000 0.448 30 D N -3.642 116.745 120.400 -0.022 0.000 2.937 30 D HA 0.075 nan 4.640 nan 0.000 0.215 30 D C -0.374 175.902 176.300 -0.040 0.000 1.274 30 D CA -0.335 53.644 54.000 -0.036 0.000 0.869 30 D CB 2.296 43.070 40.800 -0.044 0.000 1.675 30 D HN -0.292 7.994 8.370 -0.019 0.073 0.538 31 G N 2.284 111.056 108.800 -0.048 0.000 2.572 31 G HA2 -0.201 nan 3.960 nan 0.000 0.216 31 G HA3 -0.201 nan 3.960 nan 0.000 0.216 31 G C -0.267 174.597 174.900 -0.060 0.000 1.133 31 G CA 0.030 45.103 45.100 -0.044 0.000 0.791 31 G HN 0.179 8.438 8.290 -0.050 0.000 0.538 32 N N 2.152 120.792 118.700 -0.099 0.000 2.549 32 N HA -0.099 nan 4.740 nan 0.000 0.267 32 N C -0.140 175.313 175.510 -0.096 0.000 1.182 32 N CA -0.674 52.286 53.050 -0.150 0.000 1.019 32 N CB -0.608 37.691 38.487 -0.313 0.000 1.380 32 N HN -0.335 8.299 8.380 -0.104 -0.316 0.505 33 N N 3.513 122.187 118.700 -0.044 0.000 2.322 33 N HA -0.093 nan 4.740 nan 0.000 0.216 33 N C -0.474 175.050 175.510 0.023 0.000 1.144 33 N CA 0.123 53.169 53.050 -0.007 0.000 0.830 33 N CB -0.182 38.304 38.487 -0.002 0.000 1.034 33 N HN -0.120 8.236 8.380 -0.041 0.000 0.484 34 K N 1.340 121.764 120.400 0.041 0.000 2.347 34 K HA 0.239 nan 4.320 nan 0.000 0.262 34 K C -0.621 176.096 176.600 0.195 0.000 1.052 34 K CA -1.162 55.181 56.287 0.093 0.000 0.946 34 K CB 0.331 32.889 32.500 0.096 0.000 1.220 34 K HN -0.836 7.548 8.250 0.002 -0.133 0.450 35 M N 4.968 124.647 119.600 0.132 0.000 6.168 35 M HA -0.312 nan 4.480 nan 0.000 0.355 35 M C 1.390 177.788 176.300 0.164 0.000 0.990 35 M CA 2.809 58.198 55.300 0.148 0.000 1.055 35 M CB -0.045 32.585 32.600 0.050 0.000 1.057 35 M HN 0.542 8.878 8.290 0.076 0.000 0.946 36 G N -2.962 105.807 108.800 -0.052 0.000 3.100 36 G HA2 -0.133 nan 3.960 nan 0.000 0.246 36 G HA3 -0.133 nan 3.960 nan 0.000 0.246 36 G C 0.449 175.068 174.900 -0.468 0.000 0.898 36 G CA 0.275 45.134 45.100 -0.403 0.000 1.934 36 G HN 0.384 8.636 8.290 -0.064 0.000 0.600 37 Y N 0.238 120.469 120.300 -0.116 0.000 2.333 37 Y HA -0.324 nan 4.550 nan 0.000 0.290 37 Y C -0.036 175.839 175.900 -0.041 0.000 1.144 37 Y CA 1.529 59.605 58.100 -0.040 0.000 1.228 37 Y CB -0.608 37.888 38.460 0.060 0.000 0.985 37 Y HN 0.268 8.594 8.280 0.187 0.066 0.542 38 F N -4.586 114.939 119.950 -0.709 0.000 2.811 38 F HA 0.165 nan 4.527 nan 0.000 0.301 38 F C -0.215 175.490 175.800 -0.159 0.000 1.151 38 F CA -0.830 56.912 58.000 -0.431 0.000 1.412 38 F CB -0.656 37.980 39.000 -0.607 0.000 1.113 38 F HN -0.453 7.091 8.300 -1.183 0.046 0.579 39 V N 3.802 123.325 119.914 -0.653 0.000 2.530 39 V HA -0.042 nan 4.120 nan 0.000 0.282 39 V C 0.089 176.090 176.094 -0.155 0.000 1.048 39 V CA 0.148 62.246 62.300 -0.335 0.000 0.997 39 V CB -0.173 31.401 31.823 -0.416 0.000 0.987 39 V HN -0.619 6.905 8.190 -0.826 0.171 0.477 40 T N 9.034 123.544 114.554 -0.075 0.000 2.751 40 T HA 0.308 nan 4.350 nan 0.000 0.290 40 T C -1.714 172.928 174.700 -0.096 0.000 0.919 40 T CA -1.825 60.241 62.100 -0.057 0.000 1.136 40 T CB -0.286 68.563 68.868 -0.031 0.000 0.875 40 T HN 0.150 8.371 8.240 -0.030 0.000 0.532 41 P HA 0.285 nan 4.420 nan 0.000 0.271 41 P C -1.070 176.132 177.300 -0.163 0.000 1.216 41 P CA -0.519 62.537 63.100 -0.073 0.000 0.776 41 P CB 1.189 32.894 31.700 0.008 0.000 0.881 42 R N 3.613 123.911 120.500 -0.337 0.000 2.119 42 R HA -0.064 nan 4.340 nan 0.000 0.222 42 R C -0.166 175.700 176.300 -0.723 0.000 1.088 42 R CA 1.265 56.942 56.100 -0.705 0.000 0.984 42 R CB 0.618 30.109 30.300 -1.349 0.000 0.884 42 R HN 0.260 8.688 8.270 -0.272 -0.321 0.447 43 W N -2.790 118.524 121.300 0.024 0.000 2.901 43 W HA 0.280 nan 4.660 nan 0.000 0.436 43 W C 0.441 176.972 176.519 0.020 0.000 1.613 43 W CA -1.413 55.946 57.345 0.025 0.000 1.538 43 W CB 0.180 29.658 29.460 0.030 0.000 1.983 43 W HN -0.450 7.706 8.180 -0.040 0.000 0.692 44 K N -0.111 120.452 120.400 0.271 0.000 2.032 44 K HA -0.172 nan 4.320 nan 0.000 0.209 44 K C 0.410 177.082 176.600 0.121 0.000 1.048 44 K CA 1.916 58.292 56.287 0.148 0.000 0.927 44 K CB -0.206 32.366 32.500 0.120 0.000 0.712 44 K HN 0.083 8.538 8.250 0.341 0.000 0.441 45 R N -2.236 118.351 120.500 0.145 0.000 2.795 45 R HA 0.138 nan 4.340 nan 0.000 0.275 45 R C -1.612 174.768 176.300 0.133 0.000 0.981 45 R CA -1.318 54.847 56.100 0.108 0.000 0.917 45 R CB 1.765 32.114 30.300 0.082 0.000 1.202 45 R HN -0.661 7.723 8.270 0.189 0.000 0.469 46 L N 1.878 123.155 121.223 0.089 0.000 2.525 46 L HA -0.054 nan 4.340 nan 0.000 0.278 46 L C -0.167 176.763 176.870 0.100 0.000 1.218 46 L CA 0.815 55.703 54.840 0.081 0.000 0.878 46 L CB 0.720 42.787 42.059 0.014 0.000 1.127 46 L HN 0.097 8.367 8.230 0.067 0.000 0.492 47 T N 4.081 118.724 114.554 0.148 0.000 2.912 47 T HA 0.303 nan 4.350 nan 0.000 0.280 47 T C 0.485 175.220 174.700 0.058 0.000 0.989 47 T CA -1.647 60.535 62.100 0.137 0.000 0.995 47 T CB 2.170 71.179 68.868 0.235 0.000 1.077 47 T HN 0.185 8.847 8.240 0.188 -0.308 0.531 48 E N 1.330 121.554 120.200 0.040 0.000 2.072 48 E HA -0.282 nan 4.350 nan 0.000 0.191 48 E C 1.700 178.171 176.600 -0.215 0.000 0.985 48 E CA 2.980 59.324 56.400 -0.094 0.000 0.801 48 E CB -0.175 29.498 29.700 -0.045 0.000 0.750 48 E HN 0.523 8.934 8.360 0.084 0.000 0.452 49 Y N -1.043 119.161 120.300 -0.160 0.000 2.114 49 Y HA -0.462 nan 4.550 nan 0.000 0.282 49 Y C 1.638 177.475 175.900 -0.105 0.000 1.165 49 Y CA 2.853 60.887 58.100 -0.109 0.000 1.148 49 Y CB -0.304 38.256 38.460 0.168 0.000 0.972 49 Y HN -0.031 8.387 8.280 0.229 0.000 0.504 50 E N -1.356 118.696 120.200 -0.246 0.000 2.046 50 E HA -0.460 nan 4.350 nan 0.000 0.190 50 E C 2.295 178.695 176.600 -0.333 0.000 0.982 50 E CA 2.784 58.960 56.400 -0.374 0.000 0.800 50 E CB -0.250 29.376 29.700 -0.122 0.000 0.756 50 E HN -0.501 7.819 8.360 0.078 0.087 0.449 51 A N 0.054 122.728 122.820 -0.243 0.000 1.908 51 A HA -0.203 nan 4.320 nan 0.000 0.218 51 A C 1.899 179.331 177.584 -0.253 0.000 1.181 51 A CA 2.963 54.861 52.037 -0.231 0.000 0.627 51 A CB -0.347 18.552 19.000 -0.167 0.000 0.818 51 A HN -0.164 7.880 8.150 -0.177 0.000 0.445 52 L N -4.904 116.122 121.223 -0.329 0.000 2.478 52 L HA -0.116 nan 4.340 nan 0.000 0.223 52 L C 0.979 177.692 176.870 -0.262 0.000 1.140 52 L CA 1.669 56.312 54.840 -0.328 0.000 0.842 52 L CB 0.143 41.878 42.059 -0.540 0.000 0.953 52 L HN 0.178 8.181 8.230 -0.379 0.000 0.452 53 T N -0.691 113.673 114.554 -0.316 0.000 3.085 53 T HA 0.080 nan 4.350 nan 0.000 0.241 53 T C -0.157 174.392 174.700 -0.252 0.000 0.988 53 T CA 1.441 63.372 62.100 -0.282 0.000 1.117 53 T CB 2.062 70.684 68.868 -0.409 0.000 0.978 53 T HN -0.667 7.168 8.240 -0.379 0.177 0.454 54 V N 3.274 122.984 119.914 -0.339 0.000 2.540 54 V HA -0.197 nan 4.120 nan 0.000 0.297 54 V C -0.428 175.438 176.094 -0.380 0.000 1.024 54 V CA 1.788 63.830 62.300 -0.430 0.000 1.105 54 V CB -1.224 30.247 31.823 -0.587 0.000 0.938 54 V HN 0.074 8.033 8.190 -0.386 0.000 0.482 55 Y N 0.980 121.132 120.300 -0.247 0.000 4.912 55 Y HA -0.395 nan 4.550 nan 0.000 0.252 55 Y C -0.337 175.511 175.900 -0.086 0.000 0.965 55 Y CA 0.386 58.288 58.100 -0.330 0.000 1.978 55 Y CB -2.833 35.451 38.460 -0.293 0.000 1.477 55 Y HN -0.208 8.093 8.280 -0.427 -0.277 0.606 56 A N -0.602 122.255 122.820 0.061 0.000 1.972 56 A HA -0.239 nan 4.320 nan 0.000 0.219 56 A C 0.036 177.672 177.584 0.086 0.000 1.169 56 A CA 1.657 53.724 52.037 0.049 0.000 0.635 56 A CB 0.252 19.249 19.000 -0.005 0.000 0.810 56 A HN -0.380 7.781 8.150 0.000 -0.011 0.446 57 Q N 0.036 119.909 119.800 0.121 0.000 2.286 57 Q HA 0.088 nan 4.340 nan 0.000 0.267 57 Q C -1.185 174.941 176.000 0.211 0.000 1.028 57 Q CA -2.700 53.148 55.803 0.075 0.000 0.901 57 Q CB 0.528 29.193 28.738 -0.121 0.000 1.183 57 Q HN -0.327 8.387 8.270 0.175 -0.340 0.392 58 P HA 0.032 nan 4.420 nan 0.000 0.237 58 P C -1.420 176.083 177.300 0.338 0.000 1.723 58 P CA -0.715 62.556 63.100 0.286 0.000 0.882 58 P CB -1.153 30.732 31.700 0.309 0.000 1.810 59 N N 1.435 120.313 118.700 0.297 0.000 2.508 59 N HA -0.076 nan 4.740 nan 0.000 0.264 59 N C -0.719 174.722 175.510 -0.115 0.000 1.216 59 N CA 0.610 53.737 53.050 0.128 0.000 0.943 59 N CB 0.708 39.278 38.487 0.139 0.000 1.113 59 N HN -0.380 8.108 8.380 0.326 0.088 0.447 60 A N 1.412 123.957 122.820 -0.459 0.000 2.246 60 A HA 0.261 nan 4.320 nan 0.000 0.291 60 A C 0.957 178.392 177.584 -0.249 0.000 1.103 60 A CA -0.787 51.036 52.037 -0.357 0.000 0.844 60 A CB 1.835 20.594 19.000 -0.402 0.000 1.136 60 A HN 0.167 7.840 8.150 -0.795 0.000 0.500 61 D N 0.395 120.790 120.400 -0.008 0.000 2.265 61 D HA -0.273 nan 4.640 nan 0.000 0.208 61 D C 0.954 177.343 176.300 0.149 0.000 0.977 61 D CA 2.546 56.602 54.000 0.094 0.000 0.871 61 D CB -0.429 40.460 40.800 0.149 0.000 0.925 61 D HN 0.208 8.621 8.370 0.072 0.000 0.485 62 W N -3.815 117.535 121.300 0.084 0.000 3.077 62 W HA 0.021 nan 4.660 nan 0.000 0.245 62 W C -0.798 175.807 176.519 0.144 0.000 1.316 62 W CA -1.572 55.830 57.345 0.095 0.000 1.537 62 W CB -0.487 29.008 29.460 0.059 0.000 1.131 62 W HN -0.491 7.669 8.180 0.042 0.045 0.695 63 I N 2.004 122.512 120.570 -0.104 0.000 2.390 63 I HA 0.069 nan 4.170 nan 0.000 0.283 63 I C -1.115 175.119 176.117 0.194 0.000 1.016 63 I CA -1.119 60.191 61.300 0.018 0.000 1.151 63 I CB 0.168 38.055 38.000 -0.188 0.000 1.293 63 I HN -0.615 7.378 8.210 -0.251 0.066 0.458 64 A N 8.570 131.571 122.820 0.301 0.000 2.538 64 A HA -0.317 nan 4.320 nan 0.000 0.282 64 A C 0.701 178.460 177.584 0.293 0.000 0.945 64 A CA 2.205 54.395 52.037 0.256 0.000 1.041 64 A CB -0.467 18.614 19.000 0.136 0.000 0.791 64 A HN 0.824 9.163 8.150 0.315 0.000 0.445 65 G N 2.102 111.067 108.800 0.275 0.000 2.195 65 G HA2 -0.394 nan 3.960 nan 0.000 0.246 65 G HA3 -0.394 nan 3.960 nan 0.000 0.246 65 G C -0.137 175.054 174.900 0.485 0.000 0.984 65 G CA -0.275 45.060 45.100 0.393 0.000 0.633 65 G HN 0.505 8.926 8.290 0.218 0.000 0.525 66 G N -1.141 107.888 108.800 0.381 0.000 2.441 66 G HA2 0.063 nan 3.960 nan 0.000 0.243 66 G HA3 0.063 nan 3.960 nan 0.000 0.243 66 G C -0.391 174.565 174.900 0.092 0.000 1.281 66 G CA -0.408 44.868 45.100 0.294 0.000 0.854 66 G HN -0.332 8.069 8.290 0.292 0.064 0.560 67 L N 2.121 123.328 121.223 -0.028 0.000 2.554 67 L HA 0.184 nan 4.340 nan 0.000 0.225 67 L C 0.733 177.569 176.870 -0.056 0.000 1.104 67 L CA 0.343 55.108 54.840 -0.126 0.000 0.866 67 L CB 0.475 42.316 42.059 -0.364 0.000 1.047 67 L HN 0.235 8.454 8.230 -0.018 0.000 0.468 68 D N -0.401 119.971 120.400 -0.047 0.000 2.440 68 D HA 0.068 nan 4.640 nan 0.000 0.269 68 D C -1.669 174.670 176.300 0.064 0.000 1.249 68 D CA -0.431 53.535 54.000 -0.058 0.000 1.055 68 D CB 2.009 42.711 40.800 -0.165 0.000 1.104 68 D HN -0.388 7.953 8.370 -0.048 0.000 0.561 69 W N -4.412 116.864 121.300 -0.039 0.000 3.107 69 W HA 0.219 nan 4.660 nan 0.000 0.331 69 W C -1.254 175.284 176.519 0.031 0.000 1.204 69 W CA -1.237 56.118 57.345 0.017 0.000 1.184 69 W CB 2.753 32.220 29.460 0.011 0.000 1.421 69 W HN -0.023 7.883 8.180 -0.456 0.000 0.544 70 G N 0.719 109.764 108.800 0.407 0.000 2.756 70 G HA2 -0.434 nan 3.960 nan 0.000 0.678 70 G HA3 -0.434 nan 3.960 nan 0.000 0.678 70 G C -1.829 173.149 174.900 0.130 0.000 1.349 70 G CA -0.540 44.700 45.100 0.232 0.000 0.847 70 G HN 0.123 8.714 8.290 0.502 0.000 0.548 71 D N -1.101 119.318 120.400 0.032 0.000 2.377 71 D HA 0.129 nan 4.640 nan 0.000 0.245 71 D C 0.059 176.345 176.300 -0.023 0.000 1.196 71 D CA -0.744 53.260 54.000 0.006 0.000 0.962 71 D CB 0.872 41.664 40.800 -0.012 0.000 1.127 71 D HN -0.010 8.381 8.370 0.035 0.000 0.471 72 W N -0.977 120.474 121.300 0.251 0.000 2.126 72 W HA 0.084 nan 4.660 nan 0.000 0.346 72 W C 0.738 177.284 176.519 0.046 0.000 1.279 72 W CA -0.553 56.871 57.345 0.131 0.000 1.259 72 W CB 0.601 30.142 29.460 0.135 0.000 1.133 72 W HN 0.006 8.317 8.180 0.217 0.000 0.592 73 T N -3.849 110.868 114.554 0.272 0.000 2.985 73 T HA -0.122 nan 4.350 nan 0.000 0.266 73 T C -0.419 174.327 174.700 0.078 0.000 1.076 73 T CA 0.448 62.619 62.100 0.118 0.000 1.135 73 T CB -0.033 68.877 68.868 0.069 0.000 0.890 73 T HN -0.227 8.218 8.240 0.342 0.000 0.480 74 Q N -0.457 119.390 119.800 0.078 0.000 2.268 74 Q HA 0.260 nan 4.340 nan 0.000 0.266 74 Q C -2.245 173.749 176.000 -0.010 0.000 1.006 74 Q CA -0.220 55.581 55.803 -0.002 0.000 0.824 74 Q CB 2.338 31.034 28.738 -0.070 0.000 1.306 74 Q HN -0.242 8.105 8.270 0.128 0.000 0.424 75 K N 2.081 122.490 120.400 0.014 0.000 2.303 75 K HA 0.558 nan 4.320 nan 0.000 0.233 75 K C -0.766 175.855 176.600 0.034 0.000 1.046 75 K CA -1.890 54.443 56.287 0.076 0.000 0.895 75 K CB 2.307 34.916 32.500 0.182 0.000 1.220 75 K HN -0.087 8.165 8.250 0.004 0.000 0.470 76 F N -0.044 119.890 119.950 -0.026 0.000 2.440 76 F HA -0.003 nan 4.527 nan 0.000 0.323 76 F C 0.738 176.554 175.800 0.028 0.000 1.192 76 F CA 0.983 58.987 58.000 0.006 0.000 1.252 76 F CB 0.487 39.499 39.000 0.021 0.000 1.214 76 F HN 0.188 8.834 8.300 0.576 0.000 0.578 77 H N 1.243 120.425 119.070 0.186 0.000 3.004 77 H HA -0.139 nan 4.556 nan 0.000 0.316 77 H C 1.397 176.793 175.328 0.113 0.000 1.014 77 H CA 2.215 58.328 56.048 0.108 0.000 1.454 77 H CB 0.055 29.863 29.762 0.077 0.000 1.472 77 H HN 0.325 8.890 8.280 0.474 0.000 0.571 78 G N 4.239 113.142 108.800 0.171 0.000 2.339 78 G HA2 -0.258 nan 3.960 nan 0.000 0.209 78 G HA3 -0.258 nan 3.960 nan 0.000 0.209 78 G C -0.334 174.618 174.900 0.086 0.000 1.015 78 G CA -0.352 44.816 45.100 0.112 0.000 0.635 78 G HN 0.509 8.874 8.290 0.125 0.000 0.499 79 G N -1.162 107.705 108.800 0.112 0.000 2.192 79 G HA2 -0.352 nan 3.960 nan 0.000 0.193 79 G HA3 -0.352 nan 3.960 nan 0.000 0.193 79 G C -0.982 173.996 174.900 0.131 0.000 0.999 79 G CA -0.267 44.894 45.100 0.102 0.000 0.659 79 G HN 0.123 8.312 8.290 0.153 0.193 0.503 80 R N 1.848 122.419 120.500 0.118 0.000 2.538 80 R HA 0.103 nan 4.340 nan 0.000 0.282 80 R C -1.720 174.716 176.300 0.226 0.000 1.009 80 R CA -1.345 54.794 56.100 0.065 0.000 1.063 80 R CB -0.131 30.034 30.300 -0.225 0.000 0.945 80 R HN -0.044 8.293 8.270 0.111 0.000 0.414 81 P HA 0.115 nan 4.420 nan 0.000 0.274 81 P C -0.444 176.970 177.300 0.190 0.000 1.231 81 P CA -0.686 62.666 63.100 0.421 0.000 0.790 81 P CB 0.490 32.621 31.700 0.718 0.000 0.951 82 S N 0.414 115.963 115.700 -0.251 0.000 2.359 82 S HA -0.216 nan 4.470 nan 0.000 0.223 82 S C -0.771 173.415 174.600 -0.691 0.000 1.039 82 S CA 3.878 61.633 58.200 -0.741 0.000 1.042 82 S CB 0.431 62.663 63.200 -1.612 0.000 0.915 82 S HN 0.407 8.520 8.310 -0.327 0.000 0.439 83 W N -3.409 117.691 121.300 -0.334 0.000 3.022 83 W HA 0.181 nan 4.660 nan 0.000 0.335 83 W C -1.599 175.054 176.519 0.222 0.000 1.133 83 W CA -0.276 57.017 57.345 -0.088 0.000 1.219 83 W CB 4.401 33.762 29.460 -0.166 0.000 1.409 83 W HN -0.681 7.310 8.180 -0.316 0.000 0.507 84 G N -0.440 108.595 108.800 0.391 0.000 2.677 84 G HA2 0.158 nan 3.960 nan 0.000 0.291 84 G HA3 0.158 nan 3.960 nan 0.000 0.291 84 G C -0.361 174.717 174.900 0.296 0.000 1.435 84 G CA -1.322 44.034 45.100 0.426 0.000 0.826 84 G HN 0.020 8.497 8.290 0.312 0.000 0.491 85 N N 0.948 119.847 118.700 0.332 0.000 2.289 85 N HA -0.381 nan 4.740 nan 0.000 0.184 85 N C 1.696 177.352 175.510 0.244 0.000 1.016 85 N CA 2.999 56.218 53.050 0.281 0.000 0.872 85 N CB 0.022 38.688 38.487 0.299 0.000 0.973 85 N HN 0.558 9.208 8.380 0.449 0.000 0.433 86 E N -1.789 118.552 120.200 0.235 0.000 2.463 86 E HA -0.144 nan 4.350 nan 0.000 0.201 86 E C 0.620 177.328 176.600 0.181 0.000 1.045 86 E CA 1.798 58.310 56.400 0.185 0.000 0.872 86 E CB -0.989 28.806 29.700 0.159 0.000 0.797 86 E HN 0.285 8.774 8.360 0.272 0.034 0.538 87 T N -6.839 107.849 114.554 0.223 0.000 3.107 87 T HA 0.100 nan 4.350 nan 0.000 0.249 87 T C -1.253 173.601 174.700 0.258 0.000 1.096 87 T CA -0.175 62.082 62.100 0.262 0.000 1.012 87 T CB 0.342 69.403 68.868 0.322 0.000 0.977 87 T HN -0.538 7.776 8.240 0.243 0.072 0.527 88 T N 0.231 114.896 114.554 0.186 0.000 2.942 88 T HA 0.179 nan 4.350 nan 0.000 0.327 88 T C -1.193 173.620 174.700 0.188 0.000 1.360 88 T CA -0.557 61.593 62.100 0.085 0.000 1.055 88 T CB 2.357 71.080 68.868 -0.242 0.000 1.261 88 T HN -0.718 7.595 8.240 0.205 0.050 0.485 89 E N 2.148 122.498 120.200 0.252 0.000 2.152 89 E HA -0.018 nan 4.350 nan 0.000 0.192 89 E C 0.943 177.722 176.600 0.298 0.000 0.983 89 E CA 1.218 57.785 56.400 0.277 0.000 0.818 89 E CB 0.596 30.465 29.700 0.283 0.000 0.758 89 E HN -0.048 8.789 8.360 0.297 -0.299 0.467 90 L N -0.057 121.316 121.223 0.250 0.000 2.456 90 L HA -0.161 nan 4.340 nan 0.000 0.272 90 L C -0.226 176.783 176.870 0.232 0.000 1.189 90 L CA 0.716 55.693 54.840 0.228 0.000 0.846 90 L CB 0.087 42.260 42.059 0.189 0.000 1.111 90 L HN -0.963 7.400 8.230 0.261 0.024 0.475 91 R N 1.312 121.813 120.500 0.001 0.000 2.854 91 R HA 0.330 nan 4.340 nan 0.000 0.271 91 R C -1.940 173.959 176.300 -0.669 0.000 0.994 91 R CA -2.019 53.797 56.100 -0.474 0.000 0.945 91 R CB 3.273 32.893 30.300 -1.133 0.000 1.194 91 R HN -0.121 8.489 8.270 0.115 -0.271 0.476 92 T N -1.546 112.574 114.554 -0.723 0.000 2.802 92 T HA 0.206 nan 4.350 nan 0.000 0.311 92 T C -0.892 173.726 174.700 -0.137 0.000 1.405 92 T CA -1.275 60.573 62.100 -0.419 0.000 1.016 92 T CB 2.599 70.951 68.868 -0.859 0.000 1.352 92 T HN -0.174 7.675 8.240 -0.652 0.000 0.498 93 V N 1.990 121.930 119.914 0.042 0.000 2.871 93 V HA 0.142 nan 4.120 nan 0.000 0.256 93 V C -1.706 174.396 176.094 0.013 0.000 1.082 93 V CA 0.575 62.929 62.300 0.090 0.000 1.105 93 V CB 0.603 32.474 31.823 0.080 0.000 0.713 93 V HN 0.438 8.961 8.190 0.029 -0.315 0.473 94 D N -3.871 116.471 120.400 -0.096 0.000 2.548 94 D HA 0.181 nan 4.640 nan 0.000 0.214 94 D C 0.195 176.428 176.300 -0.112 0.000 1.345 94 D CA -0.600 53.397 54.000 -0.005 0.000 0.945 94 D CB 1.349 42.206 40.800 0.096 0.000 1.499 94 D HN -0.799 7.428 8.370 -0.197 0.024 0.579 95 W N 3.863 125.150 121.300 -0.022 0.000 2.525 95 W HA -0.195 nan 4.660 nan 0.000 0.259 95 W C 1.341 177.680 176.519 -0.301 0.000 1.253 95 W CA 1.747 58.977 57.345 -0.191 0.000 1.262 95 W CB 0.429 29.689 29.460 -0.333 0.000 1.122 95 W HN 0.695 8.857 8.180 0.138 0.101 0.607 96 F N -1.732 118.277 119.950 0.099 0.000 2.773 96 F HA -0.148 nan 4.527 nan 0.000 0.304 96 F C 0.913 176.661 175.800 -0.086 0.000 1.129 96 F CA 1.743 59.705 58.000 -0.062 0.000 1.378 96 F CB -1.233 37.619 39.000 -0.246 0.000 1.095 96 F HN 0.348 9.085 8.300 0.269 -0.276 0.565 97 K N 0.304 120.756 120.400 0.088 0.000 2.097 97 K HA -0.319 nan 4.320 nan 0.000 0.205 97 K C 0.377 176.997 176.600 0.035 0.000 1.050 97 K CA 2.492 58.795 56.287 0.028 0.000 0.938 97 K CB -0.114 32.385 32.500 -0.001 0.000 0.718 97 K HN -0.597 7.622 8.250 0.070 0.073 0.442 98 H N -0.201 118.862 119.070 -0.011 0.000 3.038 98 H HA -0.205 nan 4.556 nan 0.000 0.338 98 H C -0.515 174.849 175.328 0.060 0.000 1.041 98 H CA 0.862 56.921 56.048 0.017 0.000 1.394 98 H CB 0.394 30.175 29.762 0.031 0.000 1.357 98 H HN -0.372 8.015 8.280 0.178 0.000 0.600 99 R N 5.462 125.638 120.500 -0.540 0.000 2.533 99 R HA 0.110 nan 4.340 nan 0.000 0.288 99 R C -1.585 174.538 176.300 -0.295 0.000 1.039 99 R CA -2.170 53.783 56.100 -0.245 0.000 0.909 99 R CB 2.620 32.904 30.300 -0.026 0.000 1.195 99 R HN 0.107 8.485 8.270 -0.373 -0.332 0.438 100 D N 5.177 125.491 120.400 -0.144 0.000 2.358 100 D HA 0.144 nan 4.640 nan 0.000 0.258 100 D C 0.118 176.436 176.300 0.030 0.000 1.223 100 D CA -2.360 51.631 54.000 -0.014 0.000 0.886 100 D CB 1.630 42.410 40.800 -0.034 0.000 1.120 100 D HN 0.159 8.595 8.370 0.109 0.000 0.482 101 P HA -0.114 nan 4.420 nan 0.000 0.221 101 P C -0.070 177.206 177.300 -0.040 0.000 1.145 101 P CA 1.496 64.689 63.100 0.155 0.000 0.795 101 P CB 0.225 32.024 31.700 0.165 0.000 0.775 102 L N -6.065 115.121 121.223 -0.063 0.000 2.592 102 L HA 0.022 nan 4.340 nan 0.000 0.227 102 L C -0.116 176.620 176.870 -0.223 0.000 1.127 102 L CA -0.547 54.229 54.840 -0.108 0.000 0.884 102 L CB -0.791 41.257 42.059 -0.020 0.000 1.065 102 L HN -0.293 8.217 8.230 -0.002 -0.282 0.457 103 R N -4.055 116.181 120.500 -0.440 0.000 3.333 103 R HA -0.425 nan 4.340 nan 0.000 0.256 103 R C -1.005 175.025 176.300 -0.450 0.000 1.010 103 R CA 0.732 56.316 56.100 -0.860 0.000 0.680 103 R CB -2.829 27.204 30.300 -0.444 0.000 1.102 103 R HN -0.184 7.653 8.270 -0.389 0.200 0.440 104 R N -0.242 120.113 120.500 -0.241 0.000 2.216 104 R HA 0.090 nan 4.340 nan 0.000 0.332 104 R C -0.572 176.045 176.300 0.529 0.000 1.056 104 R CA -0.068 56.119 56.100 0.146 0.000 0.901 104 R CB 0.345 30.760 30.300 0.191 0.000 1.039 104 R HN -0.594 7.737 8.270 -0.294 -0.237 0.456 105 W N 1.986 123.510 121.300 0.373 0.000 2.767 105 W HA 0.262 nan 4.660 nan 0.000 0.375 105 W C -0.480 176.290 176.519 0.418 0.000 1.461 105 W CA -2.799 54.795 57.345 0.415 0.000 1.415 105 W CB 0.348 29.999 29.460 0.319 0.000 1.581 105 W HN -0.277 8.078 8.180 0.293 0.000 0.672 106 H N 1.689 121.045 119.070 0.478 0.000 2.319 106 H HA -0.508 nan 4.556 nan 0.000 0.297 106 H C 1.464 176.685 175.328 -0.177 0.000 1.097 106 H CA 5.046 61.226 56.048 0.220 0.000 1.285 106 H CB 0.262 30.170 29.762 0.243 0.000 1.368 106 H HN 0.414 9.200 8.280 0.843 0.000 0.495 107 A N -1.209 121.307 122.820 -0.506 0.000 1.851 107 A HA -0.171 nan 4.320 nan 0.000 0.216 107 A C -0.362 176.874 177.584 -0.581 0.000 1.195 107 A CA 4.733 56.372 52.037 -0.663 0.000 0.622 107 A CB -2.412 15.920 19.000 -1.113 0.000 0.831 107 A HN 0.580 8.304 8.150 -0.711 0.000 0.444 108 P HA -0.168 nan 4.420 nan 0.000 0.218 108 P C 1.136 178.249 177.300 -0.313 0.000 1.149 108 P CA 2.391 65.248 63.100 -0.406 0.000 0.817 108 P CB -0.428 31.066 31.700 -0.343 0.000 0.785 109 Y N 0.522 120.524 120.300 -0.496 0.000 2.114 109 Y HA -0.408 nan 4.550 nan 0.000 0.284 109 Y C 1.687 177.277 175.900 -0.518 0.000 1.143 109 Y CA 4.155 61.890 58.100 -0.608 0.000 1.135 109 Y CB 0.161 37.946 38.460 -1.125 0.000 0.980 109 Y HN -0.590 7.492 8.280 -0.305 0.015 0.499 110 V N -4.978 114.597 119.914 -0.566 0.000 2.667 110 V HA -0.379 nan 4.120 nan 0.000 0.252 110 V C 1.685 177.592 176.094 -0.311 0.000 1.065 110 V CA 3.041 65.054 62.300 -0.479 0.000 1.083 110 V CB -1.310 30.320 31.823 -0.322 0.000 0.692 110 V HN 0.068 7.967 8.190 -0.485 0.000 0.468 111 K N 1.144 121.382 120.400 -0.270 0.000 2.009 111 K HA -0.421 nan 4.320 nan 0.000 0.210 111 K C 1.702 178.203 176.600 -0.165 0.000 1.049 111 K CA 3.942 60.122 56.287 -0.179 0.000 0.929 111 K CB -0.338 32.056 32.500 -0.176 0.000 0.714 111 K HN -0.145 7.900 8.250 -0.308 0.020 0.440 112 D N -1.036 119.235 120.400 -0.215 0.000 2.117 112 D HA -0.235 nan 4.640 nan 0.000 0.197 112 D C 2.344 178.549 176.300 -0.159 0.000 0.987 112 D CA 3.296 57.195 54.000 -0.168 0.000 0.829 112 D CB -0.480 40.214 40.800 -0.177 0.000 0.961 112 D HN -0.368 7.844 8.370 -0.265 0.000 0.460 113 K N -0.206 120.011 120.400 -0.305 0.000 2.097 113 K HA -0.301 nan 4.320 nan 0.000 0.206 113 K C 2.035 178.602 176.600 -0.055 0.000 1.049 113 K CA 2.949 59.087 56.287 -0.248 0.000 0.933 113 K CB 0.046 32.261 32.500 -0.475 0.000 0.717 113 K HN -0.413 7.557 8.250 -0.467 0.000 0.442 114 A N -1.246 121.543 122.820 -0.051 0.000 1.930 114 A HA -0.238 nan 4.320 nan 0.000 0.217 114 A C 2.054 179.718 177.584 0.134 0.000 1.175 114 A CA 3.135 55.224 52.037 0.087 0.000 0.627 114 A CB -0.924 18.101 19.000 0.042 0.000 0.815 114 A HN 0.146 8.206 8.150 -0.137 0.008 0.443 115 E N -1.073 119.165 120.200 0.063 0.000 2.051 115 E HA -0.451 nan 4.350 nan 0.000 0.192 115 E C 2.611 179.308 176.600 0.162 0.000 0.991 115 E CA 3.400 59.848 56.400 0.079 0.000 0.799 115 E CB -0.198 29.516 29.700 0.023 0.000 0.748 115 E HN -0.260 8.021 8.360 0.003 0.081 0.449 116 E N 0.047 120.345 120.200 0.164 0.000 2.110 116 E HA -0.315 nan 4.350 nan 0.000 0.193 116 E C 2.077 178.885 176.600 0.346 0.000 0.988 116 E CA 2.971 59.511 56.400 0.233 0.000 0.804 116 E CB -0.372 29.443 29.700 0.191 0.000 0.745 116 E HN -0.303 8.118 8.360 0.102 0.000 0.458 117 W N 0.032 121.379 121.300 0.078 0.000 2.354 117 W HA -0.403 nan 4.660 nan 0.000 0.315 117 W C 1.682 178.248 176.519 0.078 0.000 1.206 117 W CA 2.416 59.805 57.345 0.072 0.000 1.290 117 W CB 0.535 30.016 29.460 0.035 0.000 1.152 117 W HN -0.018 8.309 8.180 0.378 0.080 0.489 118 R N -3.181 117.378 120.500 0.097 0.000 2.092 118 R HA -0.428 nan 4.340 nan 0.000 0.231 118 R C 2.164 178.473 176.300 0.016 0.000 1.119 118 R CA 3.804 59.844 56.100 -0.100 0.000 0.970 118 R CB -0.190 30.091 30.300 -0.033 0.000 0.864 118 R HN -0.178 8.230 8.270 0.230 0.000 0.440 119 Y N 0.452 120.771 120.300 0.032 0.000 2.242 119 Y HA -0.286 nan 4.550 nan 0.000 0.291 119 Y C 1.631 177.611 175.900 0.133 0.000 1.137 119 Y CA 2.572 60.718 58.100 0.077 0.000 1.181 119 Y CB -0.337 38.185 38.460 0.104 0.000 0.989 119 Y HN 0.134 8.580 8.280 0.277 0.000 0.527 120 T N 2.630 117.192 114.554 0.013 0.000 2.720 120 T HA -0.476 nan 4.350 nan 0.000 0.268 120 T C 1.577 176.158 174.700 -0.199 0.000 1.037 120 T CA 5.486 67.580 62.100 -0.010 0.000 1.144 120 T CB -0.826 68.240 68.868 0.330 0.000 0.864 120 T HN 0.003 8.284 8.240 0.191 0.073 0.444 121 D N 1.386 121.628 120.400 -0.264 0.000 2.117 121 D HA -0.257 nan 4.640 nan 0.000 0.197 121 D C 2.043 178.186 176.300 -0.262 0.000 0.987 121 D CA 3.606 57.401 54.000 -0.341 0.000 0.829 121 D CB 0.152 40.664 40.800 -0.479 0.000 0.961 121 D HN -0.279 7.858 8.370 -0.258 0.078 0.460 122 R N -1.200 119.184 120.500 -0.193 0.000 2.092 122 R HA -0.262 nan 4.340 nan 0.000 0.231 122 R C 2.434 178.614 176.300 -0.199 0.000 1.119 122 R CA 3.037 59.061 56.100 -0.126 0.000 0.970 122 R CB -0.021 30.293 30.300 0.024 0.000 0.864 122 R HN -0.324 7.851 8.270 -0.159 0.000 0.440 123 F N 1.941 121.581 119.950 -0.518 0.000 2.095 123 F HA -0.333 nan 4.527 nan 0.000 0.298 123 F C 1.040 176.522 175.800 -0.529 0.000 1.104 123 F CA 3.314 60.918 58.000 -0.660 0.000 1.232 123 F CB -0.060 38.142 39.000 -1.330 0.000 0.987 123 F HN 0.136 8.211 8.300 -0.374 0.000 0.475 124 L N -2.217 118.467 121.223 -0.897 0.000 2.083 124 L HA -0.527 nan 4.340 nan 0.000 0.209 124 L C 2.398 178.998 176.870 -0.450 0.000 1.083 124 L CA 3.211 57.475 54.840 -0.959 0.000 0.752 124 L CB -0.731 40.816 42.059 -0.855 0.000 0.899 124 L HN 0.059 7.934 8.230 -0.593 0.000 0.433 125 Q N -1.218 118.405 119.800 -0.296 0.000 2.170 125 Q HA -0.336 nan 4.340 nan 0.000 0.203 125 Q C 2.994 178.917 176.000 -0.129 0.000 0.976 125 Q CA 3.465 59.184 55.803 -0.139 0.000 0.858 125 Q CB -0.379 28.288 28.738 -0.117 0.000 0.907 125 Q HN -0.124 7.951 8.270 -0.325 0.000 0.433 126 G N -0.787 107.891 108.800 -0.202 0.000 2.396 126 G HA2 -0.239 nan 3.960 nan 0.000 0.214 126 G HA3 -0.239 nan 3.960 nan 0.000 0.214 126 G C 0.623 175.427 174.900 -0.159 0.000 1.166 126 G CA 1.348 46.358 45.100 -0.151 0.000 0.793 126 G HN 0.019 8.024 8.290 -0.285 0.114 0.533 127 Y N 3.484 123.505 120.300 -0.465 0.000 2.128 127 Y HA -0.443 nan 4.550 nan 0.000 0.284 127 Y C 1.496 177.323 175.900 -0.122 0.000 1.154 127 Y CA 3.448 61.317 58.100 -0.385 0.000 1.149 127 Y CB 0.347 38.352 38.460 -0.759 0.000 0.976 127 Y HN 0.289 8.169 8.280 -0.483 0.110 0.505 128 S N -1.536 114.272 115.700 0.181 0.000 2.355 128 S HA -0.397 nan 4.470 nan 0.000 0.222 128 S C 2.504 177.094 174.600 -0.017 0.000 1.031 128 S CA 3.418 61.702 58.200 0.140 0.000 0.993 128 S CB -0.440 62.888 63.200 0.212 0.000 0.859 128 S HN -0.023 8.386 8.310 0.166 0.000 0.453 129 A N 2.134 124.934 122.820 -0.034 0.000 1.972 129 A HA -0.166 nan 4.320 nan 0.000 0.219 129 A C 1.477 179.015 177.584 -0.077 0.000 1.169 129 A CA 2.616 54.622 52.037 -0.051 0.000 0.635 129 A CB -0.414 18.558 19.000 -0.047 0.000 0.810 129 A HN -0.438 7.696 8.150 -0.027 0.000 0.446 130 D N -3.197 117.134 120.400 -0.115 0.000 2.363 130 D HA 0.005 nan 4.640 nan 0.000 0.220 130 D C 0.503 176.699 176.300 -0.173 0.000 0.994 130 D CA -0.141 53.776 54.000 -0.138 0.000 0.890 130 D CB 0.467 41.172 40.800 -0.157 0.000 0.906 130 D HN -0.239 7.952 8.370 -0.124 0.105 0.530 131 G N -1.734 106.953 108.800 -0.189 0.000 2.203 131 G HA2 -0.493 nan 3.960 nan 0.000 0.263 131 G HA3 -0.493 nan 3.960 nan 0.000 0.263 131 G C 1.032 175.783 174.900 -0.248 0.000 1.012 131 G CA 1.020 46.014 45.100 -0.176 0.000 0.749 131 G HN -0.481 7.530 8.290 -0.168 0.178 0.512 132 Q N -0.113 119.403 119.800 -0.473 0.000 2.439 132 Q HA -0.332 nan 4.340 nan 0.000 0.211 132 Q C 2.114 177.907 176.000 -0.344 0.000 0.978 132 Q CA 2.447 57.937 55.803 -0.521 0.000 0.897 132 Q CB -0.377 27.851 28.738 -0.851 0.000 0.956 132 Q HN -0.579 7.307 8.270 -0.580 0.035 0.483 133 I N -3.795 116.623 120.570 -0.254 0.000 2.493 133 I HA -0.320 nan 4.170 nan 0.000 0.254 133 I C 1.272 177.411 176.117 0.037 0.000 1.160 133 I CA 2.489 63.817 61.300 0.047 0.000 1.445 133 I CB -0.579 37.468 38.000 0.079 0.000 1.086 133 I HN -0.162 7.786 8.210 -0.337 0.060 0.433 134 R N 0.123 120.610 120.500 -0.021 0.000 2.133 134 R HA -0.343 nan 4.340 nan 0.000 0.247 134 R C 0.960 177.278 176.300 0.029 0.000 1.151 134 R CA 2.828 58.928 56.100 0.000 0.000 0.971 134 R CB -0.396 29.890 30.300 -0.025 0.000 0.866 134 R HN -0.259 7.931 8.270 -0.075 0.035 0.447 135 A N -3.343 119.496 122.820 0.032 0.000 2.379 135 A HA 0.154 nan 4.320 nan 0.000 0.236 135 A C -0.492 177.149 177.584 0.096 0.000 1.272 135 A CA -0.723 51.344 52.037 0.050 0.000 0.886 135 A CB 0.720 19.735 19.000 0.026 0.000 0.962 135 A HN -0.521 7.615 8.150 0.012 0.021 0.504 136 M N 0.568 120.250 119.600 0.138 0.000 2.200 136 M HA -0.176 nan 4.480 nan 0.000 0.355 136 M C -1.037 175.399 176.300 0.226 0.000 1.283 136 M CA 0.223 55.649 55.300 0.210 0.000 1.124 136 M CB 1.100 33.861 32.600 0.269 0.000 1.625 136 M HN -0.393 7.794 8.290 0.122 0.176 0.463 137 N N 6.627 125.498 118.700 0.283 0.000 2.447 137 N HA 0.064 nan 4.740 nan 0.000 0.263 137 N C -0.981 174.718 175.510 0.315 0.000 1.226 137 N CA 0.078 53.314 53.050 0.309 0.000 0.906 137 N CB 1.484 40.239 38.487 0.447 0.000 1.060 137 N HN 0.309 8.759 8.380 0.297 0.108 0.468 138 P HA -0.118 nan 4.420 nan 0.000 0.217 138 P C 1.200 178.639 177.300 0.232 0.000 1.150 138 P CA 2.356 65.586 63.100 0.217 0.000 0.832 138 P CB 0.316 32.113 31.700 0.163 0.000 0.787 139 T N 0.749 115.450 114.554 0.244 0.000 2.821 139 T HA -0.192 nan 4.350 nan 0.000 0.267 139 T C 1.688 176.576 174.700 0.313 0.000 1.046 139 T CA 4.907 67.155 62.100 0.246 0.000 1.139 139 T CB -0.410 68.608 68.868 0.250 0.000 0.871 139 T HN -0.266 8.244 8.240 0.246 -0.123 0.454 140 W N 2.073 123.421 121.300 0.080 0.000 2.354 140 W HA -0.438 nan 4.660 nan 0.000 0.315 140 W C 0.978 177.637 176.519 0.234 0.000 1.206 140 W CA 3.134 60.483 57.345 0.007 0.000 1.290 140 W CB 0.197 29.491 29.460 -0.278 0.000 1.152 140 W HN -0.133 8.577 8.180 0.394 -0.294 0.489 141 R N -1.004 119.655 120.500 0.266 0.000 2.080 141 R HA -0.519 nan 4.340 nan 0.000 0.236 141 R C 1.905 178.350 176.300 0.242 0.000 1.137 141 R CA 3.933 60.170 56.100 0.229 0.000 0.943 141 R CB -0.305 30.169 30.300 0.290 0.000 0.846 141 R HN -0.449 8.071 8.270 0.416 0.000 0.431 142 D N -2.853 117.675 120.400 0.213 0.000 2.144 142 D HA -0.176 nan 4.640 nan 0.000 0.200 142 D C 1.599 177.891 176.300 -0.012 0.000 0.978 142 D CA 2.807 56.878 54.000 0.118 0.000 0.833 142 D CB -0.304 40.552 40.800 0.093 0.000 0.961 142 D HN 0.222 8.612 8.370 0.218 0.111 0.470 143 E N -2.653 117.538 120.200 -0.015 0.000 2.134 143 E HA 0.143 nan 4.350 nan 0.000 0.194 143 E C 2.145 178.583 176.600 -0.271 0.000 0.937 143 E CA 0.787 57.081 56.400 -0.177 0.000 0.874 143 E CB 1.033 30.609 29.700 -0.207 0.000 0.853 143 E HN -0.208 8.196 8.360 0.073 0.000 0.471 144 F N 0.510 120.394 119.950 -0.110 0.000 2.128 144 F HA -0.216 nan 4.527 nan 0.000 0.295 144 F C 2.249 177.955 175.800 -0.156 0.000 1.100 144 F CA 4.319 62.201 58.000 -0.197 0.000 1.260 144 F CB 0.042 38.510 39.000 -0.886 0.000 1.009 144 F HN -0.526 7.813 8.300 0.065 0.000 0.476 145 I N -1.350 119.122 120.570 -0.164 0.000 2.233 145 I HA -0.624 nan 4.170 nan 0.000 0.243 145 I C 1.593 177.825 176.117 0.191 0.000 1.093 145 I CA 4.159 65.494 61.300 0.058 0.000 1.380 145 I CB -0.196 37.848 38.000 0.073 0.000 1.067 145 I HN 0.222 8.256 8.210 -0.294 0.000 0.413 146 N N -1.573 117.220 118.700 0.155 0.000 2.084 146 N HA -0.313 nan 4.740 nan 0.000 0.190 146 N C 2.128 177.614 175.510 -0.040 0.000 1.030 146 N CA 3.393 56.499 53.050 0.094 0.000 0.849 146 N CB 0.167 38.579 38.487 -0.125 0.000 1.012 146 N HN -0.441 8.021 8.380 0.136 0.000 0.423 147 R N -1.274 119.134 120.500 -0.153 0.000 2.055 147 R HA -0.116 nan 4.340 nan 0.000 0.221 147 R C 2.452 178.618 176.300 -0.223 0.000 1.154 147 R CA 3.111 59.027 56.100 -0.307 0.000 0.975 147 R CB 0.450 30.375 30.300 -0.624 0.000 0.869 147 R HN -0.424 7.746 8.270 -0.168 0.000 0.437 148 Y N -2.139 118.256 120.300 0.159 0.000 2.243 148 Y HA -0.253 nan 4.550 nan 0.000 0.293 148 Y C 2.240 178.422 175.900 0.471 0.000 1.124 148 Y CA 2.946 61.300 58.100 0.423 0.000 1.159 148 Y CB 0.032 38.752 38.460 0.434 0.000 1.008 148 Y HN -0.788 7.417 8.280 -0.125 0.000 0.527 149 W N -0.280 121.067 121.300 0.078 0.000 2.409 149 W HA -0.313 nan 4.660 nan 0.000 0.299 149 W C 1.863 178.322 176.519 -0.099 0.000 1.203 149 W CA 1.696 58.802 57.345 -0.398 0.000 1.298 149 W CB 1.013 30.156 29.460 -0.528 0.000 1.127 149 W HN 0.208 8.654 8.180 0.444 0.000 0.528 150 G N -3.056 105.717 108.800 -0.045 0.000 2.442 150 G HA2 -0.459 nan 3.960 nan 0.000 0.219 150 G HA3 -0.459 nan 3.960 nan 0.000 0.219 150 G C 1.215 176.048 174.900 -0.112 0.000 1.141 150 G CA 1.816 46.826 45.100 -0.150 0.000 0.763 150 G HN -0.250 8.109 8.290 0.115 0.000 0.554 151 A N 1.590 124.425 122.820 0.026 0.000 1.972 151 A HA -0.202 nan 4.320 nan 0.000 0.219 151 A C 1.498 178.943 177.584 -0.230 0.000 1.169 151 A CA 2.504 54.575 52.037 0.057 0.000 0.635 151 A CB -0.828 18.282 19.000 0.183 0.000 0.810 151 A HN -0.122 7.994 8.150 0.093 0.090 0.446 152 F N -0.761 118.898 119.950 -0.485 0.000 2.333 152 F HA -0.226 nan 4.527 nan 0.000 0.300 152 F C 0.586 175.993 175.800 -0.655 0.000 1.083 152 F CA 1.235 58.888 58.000 -0.578 0.000 1.395 152 F CB 0.135 38.846 39.000 -0.481 0.000 1.056 152 F HN -0.174 7.956 8.300 -0.067 0.129 0.529 153 L N -0.498 120.299 121.223 -0.710 0.000 2.079 153 L HA -0.482 nan 4.340 nan 0.000 0.210 153 L C 1.126 177.456 176.870 -0.901 0.000 1.081 153 L CA 3.245 57.595 54.840 -0.817 0.000 0.752 153 L CB -0.506 41.053 42.059 -0.834 0.000 0.896 153 L HN -0.411 7.323 8.230 -0.568 0.155 0.433 154 F N -3.430 115.982 119.950 -0.897 0.000 2.325 154 F HA -0.291 nan 4.527 nan 0.000 0.299 154 F C 2.084 177.200 175.800 -1.141 0.000 1.090 154 F CA 4.179 61.542 58.000 -1.061 0.000 1.392 154 F CB -0.931 37.084 39.000 -1.641 0.000 1.053 154 F HN -0.356 7.526 8.300 -0.675 0.013 0.521 155 N N 0.017 117.977 118.700 -1.234 0.000 2.058 155 N HA -0.322 nan 4.740 nan 0.000 0.191 155 N C 2.004 177.241 175.510 -0.454 0.000 1.037 155 N CA 3.692 56.306 53.050 -0.727 0.000 0.848 155 N CB -0.163 37.920 38.487 -0.672 0.000 1.021 155 N HN -0.709 6.751 8.380 -1.316 0.131 0.422 156 E N -0.350 119.459 120.200 -0.652 0.000 2.110 156 E HA -0.343 nan 4.350 nan 0.000 0.193 156 E C 2.302 178.786 176.600 -0.194 0.000 0.988 156 E CA 2.747 58.921 56.400 -0.376 0.000 0.804 156 E CB -0.514 28.942 29.700 -0.407 0.000 0.745 156 E HN -0.376 7.401 8.360 -0.971 0.000 0.458 157 Y N 0.881 120.965 120.300 -0.360 0.000 2.181 157 Y HA -0.388 nan 4.550 nan 0.000 0.288 157 Y C 1.752 177.569 175.900 -0.137 0.000 1.146 157 Y CA 3.278 61.242 58.100 -0.226 0.000 1.164 157 Y CB -0.148 38.109 38.460 -0.338 0.000 0.982 157 Y HN 0.298 8.398 8.280 -0.300 0.000 0.515 158 G N -1.413 107.281 108.800 -0.176 0.000 2.418 158 G HA2 -0.372 nan 3.960 nan 0.000 0.217 158 G HA3 -0.372 nan 3.960 nan 0.000 0.217 158 G C 1.133 175.843 174.900 -0.318 0.000 1.158 158 G CA 2.063 47.047 45.100 -0.194 0.000 0.771 158 G HN 0.069 8.229 8.290 -0.091 0.075 0.545 159 L N 1.597 122.727 121.223 -0.156 0.000 2.046 159 L HA -0.233 nan 4.340 nan 0.000 0.208 159 L C 1.821 178.670 176.870 -0.035 0.000 1.077 159 L CA 2.079 56.865 54.840 -0.089 0.000 0.747 159 L CB -0.692 41.376 42.059 0.016 0.000 0.896 159 L HN -0.185 7.978 8.230 -0.113 0.000 0.432 160 F N 0.491 120.308 119.950 -0.221 0.000 2.046 160 F HA -0.547 nan 4.527 nan 0.000 0.297 160 F C 1.838 177.438 175.800 -0.333 0.000 1.123 160 F CA 3.702 61.566 58.000 -0.227 0.000 1.199 160 F CB -0.472 38.307 39.000 -0.368 0.000 0.972 160 F HN 0.411 8.511 8.300 -0.032 0.180 0.474 161 N N -0.142 117.718 118.700 -1.400 0.000 2.272 161 N HA -0.418 nan 4.740 nan 0.000 0.185 161 N C 2.367 177.076 175.510 -1.335 0.000 1.014 161 N CA 3.483 55.461 53.050 -1.787 0.000 0.870 161 N CB -0.257 36.701 38.487 -2.547 0.000 0.975 161 N HN 0.179 7.931 8.380 -1.047 0.000 0.433 162 A N -0.540 121.737 122.820 -0.905 0.000 2.076 162 A HA -0.248 nan 4.320 nan 0.000 0.220 162 A C 1.250 178.580 177.584 -0.423 0.000 1.160 162 A CA 2.409 54.144 52.037 -0.502 0.000 0.653 162 A CB -0.533 18.231 19.000 -0.394 0.000 0.801 162 A HN -0.229 7.322 8.150 -0.790 0.124 0.455 163 H N -3.364 115.482 119.070 -0.372 0.000 2.548 163 H HA -0.091 nan 4.556 nan 0.000 0.268 163 H C 1.968 177.167 175.328 -0.216 0.000 0.975 163 H CA 1.956 57.885 56.048 -0.200 0.000 1.195 163 H CB -0.471 29.220 29.762 -0.118 0.000 1.397 163 H HN -0.161 7.787 8.280 -0.283 0.162 0.572 164 S N 0.530 116.090 115.700 -0.234 0.000 2.365 164 S HA -0.480 nan 4.470 nan 0.000 0.225 164 S C 1.979 176.528 174.600 -0.085 0.000 1.039 164 S CA 3.812 61.907 58.200 -0.175 0.000 1.033 164 S CB -0.240 62.840 63.200 -0.201 0.000 0.887 164 S HN 0.005 7.927 8.310 -0.391 0.154 0.447 165 Q N 2.556 122.314 119.800 -0.071 0.000 2.119 165 Q HA -0.238 nan 4.340 nan 0.000 0.201 165 Q C 2.139 178.127 176.000 -0.021 0.000 0.972 165 Q CA 2.455 58.236 55.803 -0.036 0.000 0.847 165 Q CB -0.284 28.428 28.738 -0.044 0.000 0.903 165 Q HN 0.136 8.352 8.270 -0.091 0.000 0.433 166 G N -1.604 107.198 108.800 0.005 0.000 2.422 166 G HA2 -0.344 nan 3.960 nan 0.000 0.218 166 G HA3 -0.344 nan 3.960 nan 0.000 0.218 166 G C 0.738 175.553 174.900 -0.141 0.000 1.146 166 G CA 1.415 46.521 45.100 0.010 0.000 0.769 166 G HN 0.144 8.430 8.290 -0.006 0.000 0.547 167 A N 1.399 124.166 122.820 -0.089 0.000 1.978 167 A HA -0.258 nan 4.320 nan 0.000 0.220 167 A C 1.760 179.280 177.584 -0.107 0.000 1.170 167 A CA 3.084 55.054 52.037 -0.112 0.000 0.636 167 A CB -0.475 18.483 19.000 -0.069 0.000 0.810 167 A HN 0.075 8.196 8.150 -0.048 0.000 0.448 168 R N -2.320 118.131 120.500 -0.080 0.000 2.100 168 R HA -0.106 nan 4.340 nan 0.000 0.220 168 R C 1.921 178.222 176.300 0.003 0.000 1.091 168 R CA 2.466 58.545 56.100 -0.035 0.000 0.986 168 R CB -0.176 30.106 30.300 -0.030 0.000 0.888 168 R HN -0.670 7.437 8.270 -0.076 0.117 0.444 169 E N -2.157 117.946 120.200 -0.161 0.000 2.452 169 E HA -0.016 nan 4.350 nan 0.000 0.197 169 E C 0.068 176.081 176.600 -0.978 0.000 1.022 169 E CA -0.414 55.805 56.400 -0.301 0.000 0.890 169 E CB 0.058 29.635 29.700 -0.204 0.000 0.918 169 E HN -0.012 8.159 8.360 -0.183 0.079 0.496 170 A N 1.039 123.101 122.820 -1.263 0.000 2.587 170 A HA -0.180 nan 4.320 nan 0.000 0.235 170 A C 0.459 177.191 177.584 -1.420 0.000 1.044 170 A CA 1.210 52.132 52.037 -1.859 0.000 0.754 170 A CB 0.286 18.627 19.000 -1.100 0.000 0.968 170 A HN -0.086 7.577 8.150 -0.813 0.000 0.509 171 L N 0.387 120.782 121.223 -1.380 0.000 2.612 171 L HA 0.072 nan 4.340 nan 0.000 0.230 171 L C -0.617 175.690 176.870 -0.939 0.000 1.140 171 L CA -0.794 53.391 54.840 -1.091 0.000 0.896 171 L CB -1.215 40.071 42.059 -1.288 0.000 1.065 171 L HN 0.527 7.767 8.230 -1.650 0.000 0.447 172 S N -4.855 110.343 115.700 -0.837 0.000 2.588 172 S HA 0.175 nan 4.470 nan 0.000 0.269 172 S C -0.105 174.189 174.600 -0.509 0.000 1.157 172 S CA -1.753 55.983 58.200 -0.772 0.000 0.824 172 S CB 2.601 65.314 63.200 -0.811 0.000 1.126 172 S HN -0.911 6.838 8.310 -0.830 0.063 0.464 173 D N 2.682 122.901 120.400 -0.301 0.000 2.097 173 D HA -0.237 nan 4.640 nan 0.000 0.197 173 D C 1.625 177.809 176.300 -0.193 0.000 0.984 173 D CA 2.907 56.783 54.000 -0.206 0.000 0.826 173 D CB -0.965 39.785 40.800 -0.083 0.000 0.973 173 D HN 0.374 8.624 8.370 -0.200 0.000 0.460 174 V N -5.307 114.532 119.914 -0.125 0.000 2.332 174 V HA -0.260 nan 4.120 nan 0.000 0.248 174 V C 2.160 178.272 176.094 0.031 0.000 1.055 174 V CA 3.279 65.549 62.300 -0.049 0.000 1.038 174 V CB -1.400 30.416 31.823 -0.012 0.000 0.651 174 V HN -0.009 8.128 8.190 -0.089 0.000 0.450 175 T N -1.145 113.392 114.554 -0.027 0.000 2.777 175 T HA -0.323 nan 4.350 nan 0.000 0.266 175 T C 1.565 176.073 174.700 -0.321 0.000 1.040 175 T CA 3.659 65.687 62.100 -0.120 0.000 1.141 175 T CB -0.422 68.411 68.868 -0.059 0.000 0.868 175 T HN -0.412 7.773 8.240 -0.092 0.000 0.444 176 R N 2.183 122.461 120.500 -0.369 0.000 2.091 176 R HA -0.340 nan 4.340 nan 0.000 0.238 176 R C 1.818 177.845 176.300 -0.456 0.000 1.136 176 R CA 3.448 59.305 56.100 -0.406 0.000 0.959 176 R CB -0.182 29.890 30.300 -0.380 0.000 0.856 176 R HN -0.280 7.773 8.270 -0.362 0.000 0.437 177 V N -0.332 119.307 119.914 -0.458 0.000 2.295 177 V HA -0.402 nan 4.120 nan 0.000 0.246 177 V C 2.261 177.776 176.094 -0.964 0.000 1.049 177 V CA 4.490 66.370 62.300 -0.700 0.000 1.024 177 V CB -0.968 30.565 31.823 -0.483 0.000 0.648 177 V HN 0.284 8.264 8.190 -0.350 0.000 0.447 178 S N 0.030 115.332 115.700 -0.664 0.000 2.359 178 S HA -0.306 nan 4.470 nan 0.000 0.224 178 S C 2.168 175.869 174.600 -1.498 0.000 1.035 178 S CA 3.839 61.524 58.200 -0.858 0.000 1.018 178 S CB -0.399 62.451 63.200 -0.583 0.000 0.876 178 S HN -0.551 7.502 8.310 -0.427 0.000 0.448 179 L N 0.899 121.411 121.223 -1.186 0.000 2.046 179 L HA -0.319 nan 4.340 nan 0.000 0.208 179 L C 1.553 178.211 176.870 -0.354 0.000 1.077 179 L CA 2.963 57.366 54.840 -0.729 0.000 0.747 179 L CB -0.655 41.214 42.059 -0.316 0.000 0.896 179 L HN 0.169 7.866 8.230 -0.888 0.000 0.432 180 A N -0.402 122.168 122.820 -0.416 0.000 1.933 180 A HA -0.269 nan 4.320 nan 0.000 0.218 180 A C 2.304 179.850 177.584 -0.062 0.000 1.175 180 A CA 3.201 55.097 52.037 -0.235 0.000 0.628 180 A CB -0.921 17.890 19.000 -0.315 0.000 0.814 180 A HN 0.220 8.040 8.150 -0.550 0.000 0.444 181 F N -2.958 116.763 119.950 -0.382 0.000 2.259 181 F HA -0.143 nan 4.527 nan 0.000 0.298 181 F C 2.018 177.803 175.800 -0.027 0.000 1.088 181 F CA 0.975 58.725 58.000 -0.417 0.000 1.358 181 F CB -1.170 37.408 39.000 -0.703 0.000 1.040 181 F HN -0.451 7.474 8.300 -0.624 0.000 0.505 182 W N -1.242 120.072 121.300 0.024 0.000 2.358 182 W HA -0.221 nan 4.660 nan 0.000 0.303 182 W C 2.692 179.102 176.519 -0.183 0.000 1.208 182 W CA 1.536 58.846 57.345 -0.059 0.000 1.274 182 W CB -1.339 28.076 29.460 -0.075 0.000 1.138 182 W HN 0.310 8.327 8.180 -0.143 0.077 0.515 183 G N -1.940 106.746 108.800 -0.190 0.000 2.403 183 G HA2 -0.339 nan 3.960 nan 0.000 0.216 183 G HA3 -0.339 nan 3.960 nan 0.000 0.216 183 G C 0.821 175.846 174.900 0.208 0.000 1.154 183 G CA 1.678 46.587 45.100 -0.318 0.000 0.784 183 G HN -0.072 8.152 8.290 -0.109 0.000 0.538 184 F N 2.188 122.194 119.950 0.094 0.000 2.186 184 F HA -0.252 nan 4.527 nan 0.000 0.299 184 F C 1.247 177.075 175.800 0.047 0.000 1.090 184 F CA 2.983 61.045 58.000 0.103 0.000 1.307 184 F CB 0.404 39.500 39.000 0.161 0.000 1.019 184 F HN 0.239 8.640 8.300 0.342 0.104 0.489 185 D N -1.127 119.383 120.400 0.184 0.000 2.178 185 D HA -0.231 nan 4.640 nan 0.000 0.202 185 D C 2.295 178.650 176.300 0.092 0.000 0.974 185 D CA 3.983 58.011 54.000 0.047 0.000 0.841 185 D CB -0.774 40.052 40.800 0.044 0.000 0.953 185 D HN -0.217 8.320 8.370 0.279 0.000 0.478 186 K N -0.770 119.691 120.400 0.101 0.000 2.025 186 K HA -0.219 nan 4.320 nan 0.000 0.207 186 K C 2.419 178.967 176.600 -0.086 0.000 1.049 186 K CA 2.560 58.893 56.287 0.076 0.000 0.933 186 K CB -0.500 32.082 32.500 0.138 0.000 0.714 186 K HN -0.887 7.330 8.250 0.126 0.109 0.438 187 I N 0.120 120.534 120.570 -0.260 0.000 2.286 187 I HA -0.429 nan 4.170 nan 0.000 0.248 187 I C 1.021 176.868 176.117 -0.449 0.000 1.115 187 I CA 2.076 63.030 61.300 -0.576 0.000 1.392 187 I CB -0.131 37.115 38.000 -1.257 0.000 1.065 187 I HN -0.441 7.666 8.210 -0.171 0.000 0.418 188 D N 0.524 120.681 120.400 -0.405 0.000 2.104 188 D HA -0.321 nan 4.640 nan 0.000 0.194 188 D C 2.546 178.763 176.300 -0.137 0.000 0.994 188 D CA 3.452 57.271 54.000 -0.302 0.000 0.830 188 D CB -0.264 40.414 40.800 -0.203 0.000 0.959 188 D HN -0.424 7.696 8.370 -0.414 0.002 0.452 189 I N -0.612 119.941 120.570 -0.028 0.000 2.208 189 I HA -0.564 nan 4.170 nan 0.000 0.245 189 I C 1.749 177.772 176.117 -0.157 0.000 1.097 189 I CA 3.703 65.001 61.300 -0.003 0.000 1.363 189 I CB -0.231 37.815 38.000 0.078 0.000 1.051 189 I HN -0.213 8.003 8.210 0.010 0.000 0.413 190 A N -1.046 121.625 122.820 -0.248 0.000 1.908 190 A HA -0.413 nan 4.320 nan 0.000 0.218 190 A C 2.224 179.585 177.584 -0.372 0.000 1.181 190 A CA 3.289 55.105 52.037 -0.370 0.000 0.627 190 A CB -0.974 17.811 19.000 -0.359 0.000 0.818 190 A HN -0.178 7.769 8.150 -0.220 0.071 0.445 191 Q N -1.861 117.744 119.800 -0.325 0.000 2.167 191 Q HA -0.305 nan 4.340 nan 0.000 0.202 191 Q C 2.767 178.619 176.000 -0.247 0.000 0.970 191 Q CA 2.883 58.505 55.803 -0.302 0.000 0.855 191 Q CB -0.069 28.476 28.738 -0.322 0.000 0.911 191 Q HN -0.011 7.991 8.270 -0.318 0.077 0.438 192 M N -0.605 118.879 119.600 -0.194 0.000 2.319 192 M HA -0.197 nan 4.480 nan 0.000 0.265 192 M C 2.430 178.536 176.300 -0.323 0.000 1.068 192 M CA 1.732 56.930 55.300 -0.170 0.000 1.118 192 M CB -0.788 31.857 32.600 0.075 0.000 1.395 192 M HN 0.220 8.287 8.290 -0.175 0.118 0.435 193 I N 0.018 120.420 120.570 -0.279 0.000 2.286 193 I HA -0.525 nan 4.170 nan 0.000 0.245 193 I C 1.836 177.783 176.117 -0.283 0.000 1.104 193 I CA 4.011 65.118 61.300 -0.323 0.000 1.397 193 I CB -0.510 37.109 38.000 -0.635 0.000 1.072 193 I HN -0.173 7.757 8.210 -0.277 0.114 0.417 194 Q N -0.008 119.618 119.800 -0.291 0.000 2.123 194 Q HA -0.239 nan 4.340 nan 0.000 0.199 194 Q C 2.197 178.105 176.000 -0.153 0.000 0.966 194 Q CA 2.510 58.186 55.803 -0.213 0.000 0.845 194 Q CB -0.470 28.124 28.738 -0.241 0.000 0.907 194 Q HN -0.590 7.483 8.270 -0.328 0.000 0.439 195 L N 0.100 121.209 121.223 -0.191 0.000 2.042 195 L HA -0.429 nan 4.340 nan 0.000 0.210 195 L C 1.356 178.133 176.870 -0.155 0.000 1.076 195 L CA 3.654 58.415 54.840 -0.131 0.000 0.749 195 L CB -0.163 41.836 42.059 -0.100 0.000 0.893 195 L HN 0.240 8.155 8.230 -0.230 0.177 0.432 196 E N -1.170 118.815 120.200 -0.359 0.000 2.077 196 E HA -0.449 nan 4.350 nan 0.000 0.193 196 E C 2.202 178.790 176.600 -0.021 0.000 0.989 196 E CA 3.503 59.755 56.400 -0.246 0.000 0.800 196 E CB -0.326 29.191 29.700 -0.306 0.000 0.746 196 E HN -0.301 7.767 8.360 -0.487 0.000 0.452 197 R N -1.825 118.672 120.500 -0.006 0.000 2.092 197 R HA -0.286 nan 4.340 nan 0.000 0.231 197 R C 2.724 179.072 176.300 0.078 0.000 1.119 197 R CA 2.934 59.094 56.100 0.100 0.000 0.970 197 R CB -0.153 30.256 30.300 0.180 0.000 0.864 197 R HN -0.480 7.683 8.270 -0.053 0.075 0.440 198 G N -1.173 107.659 108.800 0.052 0.000 2.422 198 G HA2 -0.230 nan 3.960 nan 0.000 0.218 198 G HA3 -0.230 nan 3.960 nan 0.000 0.218 198 G C 0.903 175.840 174.900 0.061 0.000 1.140 198 G CA 1.637 46.774 45.100 0.061 0.000 0.775 198 G HN 0.378 8.594 8.290 0.018 0.084 0.545 199 F N 3.448 123.344 119.950 -0.090 0.000 2.113 199 F HA -0.216 nan 4.527 nan 0.000 0.297 199 F C 0.890 176.593 175.800 -0.161 0.000 1.103 199 F CA 2.204 60.147 58.000 -0.096 0.000 1.248 199 F CB 0.405 39.357 39.000 -0.080 0.000 0.999 199 F HN -0.191 8.100 8.300 0.167 0.110 0.475 200 L N -1.640 119.366 121.223 -0.361 0.000 2.079 200 L HA -0.548 nan 4.340 nan 0.000 0.210 200 L C 1.969 178.479 176.870 -0.600 0.000 1.081 200 L CA 3.095 57.502 54.840 -0.723 0.000 0.752 200 L CB -0.612 40.662 42.059 -1.308 0.000 0.896 200 L HN 0.241 8.375 8.230 -0.162 0.000 0.433 201 A N -2.952 119.692 122.820 -0.294 0.000 1.972 201 A HA -0.274 nan 4.320 nan 0.000 0.219 201 A C 1.248 178.794 177.584 -0.064 0.000 1.169 201 A CA 2.824 54.883 52.037 0.035 0.000 0.635 201 A CB -0.836 18.259 19.000 0.159 0.000 0.810 201 A HN -0.189 7.812 8.150 -0.239 0.005 0.446 202 K N -2.689 117.614 120.400 -0.161 0.000 2.076 202 K HA -0.134 nan 4.320 nan 0.000 0.204 202 K C 1.626 178.097 176.600 -0.216 0.000 1.051 202 K CA 2.113 58.305 56.287 -0.159 0.000 0.949 202 K CB 0.441 32.853 32.500 -0.146 0.000 0.726 202 K HN -0.560 7.435 8.250 -0.206 0.132 0.443 203 I N -9.041 111.304 120.570 -0.375 0.000 3.860 203 I HA 0.129 nan 4.170 nan 0.000 0.319 203 I C -0.195 175.805 176.117 -0.195 0.000 1.279 203 I CA 0.577 61.685 61.300 -0.321 0.000 1.220 203 I CB 1.381 39.080 38.000 -0.502 0.000 1.027 203 I HN -0.503 7.394 8.210 -0.523 0.000 0.428 204 V N 2.717 122.532 119.914 -0.166 0.000 2.349 204 V HA 0.479 nan 4.120 nan 0.000 0.284 204 V C -2.337 173.774 176.094 0.029 0.000 1.014 204 V CA -3.033 59.234 62.300 -0.055 0.000 0.826 204 V CB 1.457 33.249 31.823 -0.050 0.000 1.009 204 V HN 0.012 8.079 8.190 -0.204 0.000 0.431 205 P HA 0.038 nan 4.420 nan 0.000 0.264 205 P C 0.023 177.364 177.300 0.069 0.000 1.193 205 P CA 0.897 64.019 63.100 0.037 0.000 0.763 205 P CB 0.364 32.076 31.700 0.020 0.000 0.810 206 G N 2.672 111.511 108.800 0.066 0.000 2.225 206 G HA2 -0.341 nan 3.960 nan 0.000 0.254 206 G HA3 -0.341 nan 3.960 nan 0.000 0.254 206 G C -0.501 174.444 174.900 0.075 0.000 0.988 206 G CA -0.438 44.694 45.100 0.055 0.000 0.625 206 G HN 0.371 8.693 8.290 0.054 0.000 0.527 207 F N 3.093 123.033 119.950 -0.017 0.000 2.472 207 F HA -0.126 nan 4.527 nan 0.000 0.364 207 F C -1.278 174.509 175.800 -0.022 0.000 1.090 207 F CA 0.415 58.404 58.000 -0.017 0.000 1.188 207 F CB 0.802 39.791 39.000 -0.018 0.000 1.105 207 F HN -0.632 7.737 8.300 0.243 0.077 0.536 208 D N 7.704 127.962 120.400 -0.237 0.000 2.317 208 D HA 0.065 nan 4.640 nan 0.000 0.234 208 D C -0.349 175.906 176.300 -0.074 0.000 1.112 208 D CA -1.309 52.625 54.000 -0.110 0.000 0.840 208 D CB 1.335 42.040 40.800 -0.158 0.000 1.078 208 D HN 0.146 8.165 8.370 -0.586 0.000 0.486 209 E N 2.802 123.061 120.200 0.099 0.000 2.478 209 E HA -0.187 nan 4.350 nan 0.000 0.198 209 E C 0.671 177.288 176.600 0.027 0.000 1.046 209 E CA 0.375 56.850 56.400 0.124 0.000 0.870 209 E CB -0.154 29.617 29.700 0.119 0.000 0.818 209 E HN 0.302 8.727 8.360 0.109 0.000 0.527 210 S N 0.664 116.357 115.700 -0.012 0.000 2.558 210 S HA -0.138 nan 4.470 nan 0.000 0.291 210 S C 1.160 175.746 174.600 -0.024 0.000 1.306 210 S CA -0.377 57.809 58.200 -0.023 0.000 1.056 210 S CB 0.839 64.018 63.200 -0.035 0.000 0.836 210 S HN -0.112 8.468 8.310 -0.021 -0.282 0.504 211 T N 2.137 116.689 114.554 -0.004 0.000 3.160 211 T HA 0.073 nan 4.350 nan 0.000 0.257 211 T C 1.332 176.055 174.700 0.038 0.000 1.147 211 T CA 0.844 62.968 62.100 0.041 0.000 1.064 211 T CB -0.685 68.237 68.868 0.090 0.000 0.949 211 T HN 0.426 8.662 8.240 -0.007 0.000 0.526 212 A N 1.836 124.651 122.820 -0.010 0.000 1.869 212 A HA -0.364 nan 4.320 nan 0.000 0.218 212 A C 1.278 178.827 177.584 -0.059 0.000 1.203 212 A CA 3.369 55.385 52.037 -0.035 0.000 0.638 212 A CB -0.885 18.088 19.000 -0.044 0.000 0.831 212 A HN -0.181 7.887 8.150 -0.017 0.072 0.450 213 V N -1.796 118.073 119.914 -0.075 0.000 2.233 213 V HA -0.237 nan 4.120 nan 0.000 0.247 213 V C -0.269 175.769 176.094 -0.094 0.000 1.050 213 V CA 5.701 67.940 62.300 -0.102 0.000 1.010 213 V CB -2.651 29.087 31.823 -0.143 0.000 0.637 213 V HN 0.455 8.598 8.190 -0.078 0.000 0.444 214 P HA -0.175 nan 4.420 nan 0.000 0.221 214 P C 1.495 178.773 177.300 -0.037 0.000 1.150 214 P CA 2.500 65.596 63.100 -0.006 0.000 0.800 214 P CB -0.589 31.149 31.700 0.064 0.000 0.787 215 K N -0.358 119.964 120.400 -0.131 0.000 2.062 215 K HA -0.258 nan 4.320 nan 0.000 0.205 215 K C 1.778 178.213 176.600 -0.274 0.000 1.051 215 K CA 3.240 59.204 56.287 -0.539 0.000 0.941 215 K CB -0.123 32.145 32.500 -0.387 0.000 0.719 215 K HN 0.230 8.440 8.250 -0.032 0.020 0.440 216 A N -1.671 121.064 122.820 -0.142 0.000 1.972 216 A HA -0.234 nan 4.320 nan 0.000 0.219 216 A C 2.278 179.830 177.584 -0.052 0.000 1.169 216 A CA 3.108 55.091 52.037 -0.091 0.000 0.635 216 A CB -1.005 17.950 19.000 -0.076 0.000 0.810 216 A HN 0.126 8.204 8.150 -0.122 0.000 0.446 217 E N -0.295 119.887 120.200 -0.029 0.000 2.072 217 E HA -0.237 nan 4.350 nan 0.000 0.191 217 E C 1.918 178.624 176.600 0.177 0.000 0.985 217 E CA 2.566 59.000 56.400 0.057 0.000 0.801 217 E CB -0.202 29.517 29.700 0.033 0.000 0.750 217 E HN -0.290 7.938 8.360 -0.060 0.096 0.452 218 W N -0.451 120.787 121.300 -0.102 0.000 2.379 218 W HA -0.241 nan 4.660 nan 0.000 0.307 218 W C 1.918 178.387 176.519 -0.084 0.000 1.200 218 W CA 2.896 60.179 57.345 -0.103 0.000 1.297 218 W CB 0.736 29.984 29.460 -0.353 0.000 1.140 218 W HN 0.080 8.252 8.180 0.119 0.079 0.507 219 T N -4.859 109.623 114.554 -0.120 0.000 2.985 219 T HA -0.155 nan 4.350 nan 0.000 0.266 219 T C 1.191 175.797 174.700 -0.156 0.000 1.076 219 T CA 2.765 64.747 62.100 -0.198 0.000 1.135 219 T CB -0.484 68.319 68.868 -0.107 0.000 0.890 219 T HN 0.235 8.443 8.240 -0.052 0.000 0.480 220 N N -1.122 117.522 118.700 -0.093 0.000 2.143 220 N HA 0.181 nan 4.740 nan 0.000 0.222 220 N C -0.031 175.460 175.510 -0.031 0.000 1.264 220 N CA -0.053 52.958 53.050 -0.065 0.000 0.897 220 N CB 2.215 40.671 38.487 -0.052 0.000 1.092 220 N HN -0.050 8.290 8.380 -0.067 0.000 0.516 221 G N 0.024 108.828 108.800 0.006 0.000 2.616 221 G HA2 0.105 nan 3.960 nan 0.000 0.268 221 G HA3 0.105 nan 3.960 nan 0.000 0.268 221 G C -0.721 174.207 174.900 0.046 0.000 1.213 221 G CA -0.684 44.449 45.100 0.056 0.000 0.926 221 G HN -0.383 7.822 8.290 0.007 0.089 0.523 222 E N -1.358 118.875 120.200 0.055 0.000 2.166 222 E HA 0.123 nan 4.350 nan 0.000 0.192 222 E C 2.634 179.253 176.600 0.032 0.000 0.967 222 E CA 1.814 58.230 56.400 0.027 0.000 0.840 222 E CB -0.113 29.594 29.700 0.012 0.000 0.795 222 E HN 0.242 8.646 8.360 0.072 0.000 0.470 223 V N 0.611 120.539 119.914 0.024 0.000 2.392 223 V HA -0.279 nan 4.120 nan 0.000 0.249 223 V C 0.713 176.812 176.094 0.008 0.000 1.059 223 V CA 3.842 66.095 62.300 -0.079 0.000 1.051 223 V CB -0.376 31.282 31.823 -0.277 0.000 0.658 223 V HN -0.092 8.133 8.190 0.059 0.000 0.455 224 Y N -6.958 113.493 120.300 0.251 0.000 2.607 224 Y HA 0.188 nan 4.550 nan 0.000 0.266 224 Y C -0.014 175.835 175.900 -0.086 0.000 1.178 224 Y CA -1.555 56.694 58.100 0.248 0.000 1.226 224 Y CB -0.981 37.737 38.460 0.431 0.000 1.144 224 Y HN -0.289 8.133 8.280 0.267 0.019 0.528 225 K N 2.329 122.750 120.400 0.035 0.000 1.973 225 K HA -0.458 nan 4.320 nan 0.000 0.212 225 K C 1.782 178.308 176.600 -0.123 0.000 1.047 225 K CA 4.341 60.574 56.287 -0.090 0.000 0.937 225 K CB -0.294 32.174 32.500 -0.054 0.000 0.721 225 K HN -0.265 7.851 8.250 0.071 0.177 0.440 226 S N -0.849 114.816 115.700 -0.058 0.000 2.423 226 S HA -0.261 nan 4.470 nan 0.000 0.231 226 S C 1.505 176.039 174.600 -0.110 0.000 1.014 226 S CA 2.636 60.794 58.200 -0.070 0.000 0.965 226 S CB -0.418 62.764 63.200 -0.029 0.000 0.785 226 S HN -0.288 8.245 8.310 -0.014 -0.232 0.495 227 A N 2.420 125.171 122.820 -0.116 0.000 1.858 227 A HA -0.244 nan 4.320 nan 0.000 0.216 227 A C 1.549 179.076 177.584 -0.095 0.000 1.190 227 A CA 2.830 54.784 52.037 -0.139 0.000 0.617 227 A CB -0.819 18.236 19.000 0.091 0.000 0.827 227 A HN -0.002 8.104 8.150 -0.037 0.022 0.443 228 R N -1.194 119.057 120.500 -0.415 0.000 2.091 228 R HA -0.307 nan 4.340 nan 0.000 0.238 228 R C 2.306 178.475 176.300 -0.219 0.000 1.136 228 R CA 3.259 59.001 56.100 -0.597 0.000 0.959 228 R CB -0.094 29.455 30.300 -1.253 0.000 0.856 228 R HN -0.206 7.775 8.270 -0.481 0.000 0.437 229 L N -2.046 119.059 121.223 -0.197 0.000 2.046 229 L HA -0.342 nan 4.340 nan 0.000 0.208 229 L C 2.091 178.918 176.870 -0.072 0.000 1.077 229 L CA 2.763 57.536 54.840 -0.113 0.000 0.747 229 L CB -0.452 41.552 42.059 -0.092 0.000 0.896 229 L HN -0.142 7.885 8.230 -0.225 0.068 0.432 230 A N -0.440 122.307 122.820 -0.121 0.000 1.877 230 A HA -0.271 nan 4.320 nan 0.000 0.216 230 A C 2.069 179.473 177.584 -0.301 0.000 1.186 230 A CA 3.375 55.306 52.037 -0.177 0.000 0.620 230 A CB -0.814 17.939 19.000 -0.410 0.000 0.822 230 A HN 0.099 7.978 8.150 -0.142 0.186 0.443 231 V N -0.815 118.929 119.914 -0.282 0.000 2.295 231 V HA -0.550 nan 4.120 nan 0.000 0.246 231 V C 2.356 178.468 176.094 0.031 0.000 1.049 231 V CA 4.826 67.053 62.300 -0.122 0.000 1.024 231 V CB -0.988 30.952 31.823 0.195 0.000 0.648 231 V HN 0.206 8.263 8.190 -0.221 0.000 0.447 232 E N -1.345 118.885 120.200 0.050 0.000 2.110 232 E HA -0.389 nan 4.350 nan 0.000 0.193 232 E C 2.643 179.219 176.600 -0.040 0.000 0.988 232 E CA 3.182 59.584 56.400 0.003 0.000 0.804 232 E CB -0.414 29.260 29.700 -0.044 0.000 0.745 232 E HN 0.286 8.664 8.360 0.029 0.000 0.458 233 G N -0.335 108.470 108.800 0.008 0.000 2.404 233 G HA2 -0.218 nan 3.960 nan 0.000 0.214 233 G HA3 -0.218 nan 3.960 nan 0.000 0.214 233 G C 1.289 176.204 174.900 0.025 0.000 1.189 233 G CA 1.674 46.851 45.100 0.128 0.000 0.789 233 G HN -0.427 7.756 8.290 0.000 0.107 0.533 234 L N 0.611 121.646 121.223 -0.313 0.000 2.042 234 L HA -0.369 nan 4.340 nan 0.000 0.210 234 L C 1.682 178.403 176.870 -0.248 0.000 1.076 234 L CA 2.693 57.164 54.840 -0.615 0.000 0.749 234 L CB -0.192 41.402 42.059 -0.774 0.000 0.893 234 L HN 0.134 8.180 8.230 -0.307 0.000 0.432 235 W N -1.488 119.623 121.300 -0.316 0.000 2.418 235 W HA -0.249 nan 4.660 nan 0.000 0.319 235 W C 0.808 177.178 176.519 -0.248 0.000 1.183 235 W CA 2.152 59.335 57.345 -0.269 0.000 1.327 235 W CB -0.059 29.276 29.460 -0.208 0.000 1.163 235 W HN -0.279 7.902 8.180 0.015 0.008 0.479 236 Q N -4.720 114.929 119.800 -0.251 0.000 2.408 236 Q HA 0.013 nan 4.340 nan 0.000 0.205 236 Q C 1.505 177.391 176.000 -0.189 0.000 0.919 236 Q CA 1.171 56.745 55.803 -0.382 0.000 0.932 236 Q CB 0.847 29.231 28.738 -0.590 0.000 1.058 236 Q HN -0.457 7.686 8.270 -0.211 0.000 0.517 237 E N -1.990 118.185 120.200 -0.041 0.000 2.476 237 E HA 0.117 nan 4.350 nan 0.000 0.199 237 E C -0.182 176.544 176.600 0.210 0.000 1.021 237 E CA -0.027 56.450 56.400 0.128 0.000 0.907 237 E CB 1.105 30.895 29.700 0.150 0.000 0.974 237 E HN -0.107 8.129 8.360 -0.038 0.101 0.489 238 V N 0.933 120.885 119.914 0.063 0.000 2.394 238 V HA 0.094 nan 4.120 nan 0.000 0.282 238 V C -1.025 175.055 176.094 -0.023 0.000 1.031 238 V CA -0.188 62.156 62.300 0.074 0.000 0.881 238 V CB 0.291 32.075 31.823 -0.064 0.000 0.982 238 V HN -0.568 7.549 8.190 -0.054 0.041 0.451 239 F N 4.205 124.152 119.950 -0.005 0.000 2.682 239 F HA 0.053 nan 4.527 nan 0.000 0.308 239 F C -0.903 174.919 175.800 0.037 0.000 1.093 239 F CA -0.171 57.839 58.000 0.018 0.000 1.244 239 F CB 1.209 40.221 39.000 0.020 0.000 1.052 239 F HN 0.351 8.878 8.300 0.379 0.000 0.573 240 D N 0.059 120.531 120.400 0.119 0.000 2.373 240 D HA 0.101 nan 4.640 nan 0.000 0.227 240 D C 1.152 177.432 176.300 -0.033 0.000 1.091 240 D CA -1.556 52.468 54.000 0.041 0.000 0.840 240 D CB 0.340 41.115 40.800 -0.041 0.000 1.060 240 D HN -0.656 7.689 8.370 0.060 0.061 0.502 241 W N 5.867 127.158 121.300 -0.015 0.000 2.331 241 W HA -0.442 nan 4.660 nan 0.000 0.291 241 W C 0.278 176.811 176.519 0.023 0.000 1.214 241 W CA 2.687 60.015 57.345 -0.028 0.000 1.228 241 W CB -1.093 28.352 29.460 -0.025 0.000 1.135 241 W HN 0.032 8.441 8.180 0.383 0.000 0.537 242 N N 0.813 119.216 118.700 -0.495 0.000 2.250 242 N HA -0.190 nan 4.740 nan 0.000 0.181 242 N C 1.568 176.912 175.510 -0.277 0.000 1.017 242 N CA 3.356 56.265 53.050 -0.235 0.000 0.866 242 N CB -0.310 38.062 38.487 -0.193 0.000 0.985 242 N HN -0.284 7.768 8.380 -0.831 -0.171 0.429 243 E N 1.786 121.534 120.200 -0.754 0.000 2.085 243 E HA -0.344 nan 4.350 nan 0.000 0.194 243 E C 2.248 178.478 176.600 -0.616 0.000 0.994 243 E CA 3.432 59.019 56.400 -1.356 0.000 0.801 243 E CB -0.055 28.777 29.700 -1.446 0.000 0.743 243 E HN -0.630 7.523 8.360 -0.605 -0.156 0.453 244 S N 0.472 115.936 115.700 -0.394 0.000 2.351 244 S HA -0.386 nan 4.470 nan 0.000 0.220 244 S C 2.100 176.533 174.600 -0.279 0.000 1.035 244 S CA 3.159 61.156 58.200 -0.340 0.000 1.031 244 S CB -0.158 62.897 63.200 -0.242 0.000 0.928 244 S HN -0.035 8.077 8.310 -0.330 0.000 0.433 245 A N 1.425 124.205 122.820 -0.066 0.000 1.883 245 A HA -0.250 nan 4.320 nan 0.000 0.217 245 A C 1.733 179.329 177.584 0.020 0.000 1.186 245 A CA 2.913 55.047 52.037 0.162 0.000 0.624 245 A CB -0.740 18.619 19.000 0.598 0.000 0.822 245 A HN -0.398 7.756 8.150 0.007 0.000 0.444 246 F N -1.411 118.313 119.950 -0.376 0.000 2.102 246 F HA -0.389 nan 4.527 nan 0.000 0.298 246 F C 1.770 177.429 175.800 -0.235 0.000 1.105 246 F CA 3.302 60.981 58.000 -0.534 0.000 1.239 246 F CB 0.419 39.057 39.000 -0.603 0.000 0.991 246 F HN 0.338 8.578 8.300 -0.100 0.000 0.474 247 S N 0.826 116.424 115.700 -0.170 0.000 2.383 247 S HA -0.379 nan 4.470 nan 0.000 0.227 247 S C 1.827 176.197 174.600 -0.384 0.000 1.026 247 S CA 3.974 61.999 58.200 -0.291 0.000 0.981 247 S CB 0.053 62.928 63.200 -0.541 0.000 0.818 247 S HN -0.057 8.181 8.310 -0.120 0.000 0.472 248 V N 2.235 121.897 119.914 -0.420 0.000 2.270 248 V HA -0.408 nan 4.120 nan 0.000 0.245 248 V C 1.823 177.702 176.094 -0.360 0.000 1.043 248 V CA 5.106 67.167 62.300 -0.400 0.000 1.014 248 V CB -0.604 30.881 31.823 -0.563 0.000 0.645 248 V HN 0.246 8.186 8.190 -0.417 0.000 0.447 249 H N -2.431 116.526 119.070 -0.189 0.000 2.482 249 H HA 0.044 nan 4.556 nan 0.000 0.286 249 H C 1.147 176.264 175.328 -0.353 0.000 1.017 249 H CA 2.301 58.220 56.048 -0.214 0.000 1.322 249 H CB 0.284 29.863 29.762 -0.305 0.000 1.426 249 H HN -0.037 8.047 8.280 -0.327 0.000 0.546 250 A N -1.508 121.053 122.820 -0.432 0.000 2.430 250 A HA 0.253 nan 4.320 nan 0.000 0.243 250 A C -0.903 176.436 177.584 -0.408 0.000 1.254 250 A CA 0.522 52.164 52.037 -0.659 0.000 0.914 250 A CB 1.612 20.178 19.000 -0.724 0.000 0.998 250 A HN 0.209 7.957 8.150 -0.488 0.109 0.515 251 V N -0.514 119.220 119.914 -0.300 0.000 4.478 251 V HA 0.119 nan 4.120 nan 0.000 0.161 251 V C -0.041 175.942 176.094 -0.184 0.000 1.207 251 V CA 2.067 64.268 62.300 -0.164 0.000 1.271 251 V CB 0.858 32.667 31.823 -0.023 0.000 1.593 251 V HN -0.654 7.296 8.190 -0.315 0.052 0.573 252 Y N 1.209 121.396 120.300 -0.189 0.000 2.070 252 Y HA -0.554 nan 4.550 nan 0.000 0.280 252 Y C 1.305 177.210 175.900 0.008 0.000 1.148 252 Y CA 4.278 62.321 58.100 -0.096 0.000 1.125 252 Y CB 0.352 38.741 38.460 -0.118 0.000 0.975 252 Y HN 0.041 8.331 8.280 0.017 0.000 0.492 253 D N -1.752 118.611 120.400 -0.063 0.000 2.183 253 D HA -0.311 nan 4.640 nan 0.000 0.203 253 D C 1.817 178.132 176.300 0.024 0.000 0.969 253 D CA 2.980 56.969 54.000 -0.017 0.000 0.842 253 D CB -0.323 40.585 40.800 0.181 0.000 0.957 253 D HN 0.278 8.570 8.370 0.046 0.105 0.484 254 A N -1.809 121.035 122.820 0.040 0.000 2.019 254 A HA -0.122 nan 4.320 nan 0.000 0.219 254 A C 1.145 178.688 177.584 -0.068 0.000 1.164 254 A CA 2.448 54.530 52.037 0.076 0.000 0.644 254 A CB -0.270 18.643 19.000 -0.144 0.000 0.805 254 A HN -0.275 7.842 8.150 -0.032 0.014 0.449 255 L N -3.619 117.477 121.223 -0.212 0.000 2.379 255 L HA 0.056 nan 4.340 nan 0.000 0.190 255 L C 1.567 178.380 176.870 -0.095 0.000 1.111 255 L CA 1.989 56.704 54.840 -0.208 0.000 0.820 255 L CB 0.858 42.671 42.059 -0.410 0.000 1.046 255 L HN -0.591 7.369 8.230 -0.250 0.120 0.485 256 F N -0.150 119.608 119.950 -0.321 0.000 2.084 256 F HA -0.294 nan 4.527 nan 0.000 0.296 256 F C 1.742 177.435 175.800 -0.178 0.000 1.111 256 F CA 4.062 61.891 58.000 -0.284 0.000 1.224 256 F CB 0.167 38.836 39.000 -0.552 0.000 0.991 256 F HN 0.245 8.443 8.300 -0.170 0.000 0.471 257 G N -2.371 106.314 108.800 -0.192 0.000 2.446 257 G HA2 -0.436 nan 3.960 nan 0.000 0.217 257 G HA3 -0.436 nan 3.960 nan 0.000 0.217 257 G C 1.229 176.012 174.900 -0.195 0.000 1.168 257 G CA 2.286 47.347 45.100 -0.066 0.000 0.771 257 G HN -0.500 7.670 8.290 -0.200 0.000 0.551 258 Q N 1.618 121.265 119.800 -0.255 0.000 2.124 258 Q HA -0.273 nan 4.340 nan 0.000 0.202 258 Q C 2.439 178.316 176.000 -0.204 0.000 0.977 258 Q CA 2.757 58.379 55.803 -0.301 0.000 0.850 258 Q CB -0.355 28.186 28.738 -0.329 0.000 0.901 258 Q HN -0.295 7.837 8.270 -0.231 0.000 0.429 259 F N 1.415 121.207 119.950 -0.264 0.000 2.075 259 F HA -0.397 nan 4.527 nan 0.000 0.297 259 F C 1.643 177.294 175.800 -0.249 0.000 1.113 259 F CA 3.822 61.700 58.000 -0.202 0.000 1.218 259 F CB 0.097 38.983 39.000 -0.189 0.000 0.984 259 F HN -0.393 7.793 8.300 -0.058 0.079 0.472 260 V N -1.270 118.321 119.914 -0.537 0.000 2.261 260 V HA -0.568 nan 4.120 nan 0.000 0.246 260 V C 2.166 178.115 176.094 -0.241 0.000 1.047 260 V CA 4.701 66.614 62.300 -0.645 0.000 1.015 260 V CB -0.951 30.201 31.823 -1.119 0.000 0.642 260 V HN 0.073 7.933 8.190 -0.551 0.000 0.446 261 R N -2.349 117.995 120.500 -0.260 0.000 2.061 261 R HA -0.299 nan 4.340 nan 0.000 0.230 261 R C 2.134 178.392 176.300 -0.070 0.000 1.140 261 R CA 4.087 60.155 56.100 -0.053 0.000 0.940 261 R CB -0.128 30.183 30.300 0.019 0.000 0.839 261 R HN 0.189 8.253 8.270 -0.344 0.000 0.429 262 R N -1.788 118.623 120.500 -0.148 0.000 2.080 262 R HA -0.194 nan 4.340 nan 0.000 0.222 262 R C 2.593 178.779 176.300 -0.191 0.000 1.107 262 R CA 3.191 59.205 56.100 -0.142 0.000 0.980 262 R CB 0.149 30.370 30.300 -0.132 0.000 0.879 262 R HN -0.021 8.136 8.270 -0.190 0.000 0.439 263 E N -2.384 117.612 120.200 -0.339 0.000 2.385 263 E HA -0.122 nan 4.350 nan 0.000 0.194 263 E C 1.355 177.700 176.600 -0.425 0.000 1.013 263 E CA 1.592 57.724 56.400 -0.446 0.000 0.866 263 E CB -0.100 29.211 29.700 -0.649 0.000 0.832 263 E HN -0.277 7.744 8.360 -0.403 0.097 0.500 264 F N 1.324 120.968 119.950 -0.511 0.000 2.484 264 F HA 0.036 nan 4.527 nan 0.000 0.268 264 F C 0.724 176.326 175.800 -0.330 0.000 0.965 264 F CA 3.078 60.839 58.000 -0.397 0.000 1.119 264 F CB 1.387 40.145 39.000 -0.403 0.000 1.153 264 F HN -0.434 7.691 8.300 -0.292 0.000 0.689 265 F N -0.935 119.158 119.950 0.238 0.000 2.113 265 F HA -0.388 nan 4.527 nan 0.000 0.297 265 F C 2.302 178.057 175.800 -0.074 0.000 1.103 265 F CA 4.612 62.685 58.000 0.121 0.000 1.248 265 F CB -0.299 38.638 39.000 -0.103 0.000 0.999 265 F HN -0.039 8.411 8.300 0.250 0.000 0.475 266 Q N -0.388 119.420 119.800 0.014 0.000 2.079 266 Q HA -0.231 nan 4.340 nan 0.000 0.200 266 Q C 1.763 177.704 176.000 -0.097 0.000 0.974 266 Q CA 2.873 58.643 55.803 -0.055 0.000 0.840 266 Q CB -0.225 28.470 28.738 -0.072 0.000 0.898 266 Q HN 0.059 8.341 8.270 0.019 0.000 0.430 267 R N -1.897 118.519 120.500 -0.141 0.000 2.090 267 R HA -0.160 nan 4.340 nan 0.000 0.228 267 R C 1.626 177.783 176.300 -0.239 0.000 1.110 267 R CA 2.531 58.525 56.100 -0.176 0.000 0.973 267 R CB 0.318 30.508 30.300 -0.182 0.000 0.869 267 R HN -0.523 7.661 8.270 -0.144 0.000 0.440 268 L N -4.096 116.934 121.223 -0.322 0.000 2.408 268 L HA 0.148 nan 4.340 nan 0.000 0.215 268 L C 1.688 178.235 176.870 -0.539 0.000 1.081 268 L CA 1.120 55.696 54.840 -0.440 0.000 0.840 268 L CB 0.590 42.282 42.059 -0.611 0.000 1.002 268 L HN -0.118 7.924 8.230 -0.313 0.000 0.468 269 A N 0.321 122.910 122.820 -0.385 0.000 1.948 269 A HA -0.164 nan 4.320 nan 0.000 0.220 269 A C -1.088 176.284 177.584 -0.353 0.000 1.177 269 A CA 4.786 56.571 52.037 -0.419 0.000 0.636 269 A CB -2.758 16.381 19.000 0.232 0.000 0.815 269 A HN 0.252 8.313 8.150 -0.150 0.000 0.449 270 P HA -0.202 nan 4.420 nan 0.000 0.219 270 P C 1.408 178.538 177.300 -0.283 0.000 1.146 270 P CA 2.417 65.406 63.100 -0.186 0.000 0.808 270 P CB -0.359 31.250 31.700 -0.152 0.000 0.779 271 R N -3.570 116.655 120.500 -0.459 0.000 2.316 271 R HA -0.149 nan 4.340 nan 0.000 0.202 271 R C 0.714 176.483 176.300 -0.886 0.000 1.029 271 R CA 1.886 57.589 56.100 -0.663 0.000 1.018 271 R CB -0.154 29.649 30.300 -0.827 0.000 0.888 271 R HN -0.309 7.530 8.270 -0.475 0.146 0.471 272 F N -2.106 117.559 119.950 -0.475 0.000 2.791 272 F HA 0.250 nan 4.527 nan 0.000 0.308 272 F C -0.784 174.923 175.800 -0.155 0.000 1.138 272 F CA -1.007 56.776 58.000 -0.361 0.000 1.294 272 F CB -0.393 38.227 39.000 -0.633 0.000 0.975 272 F HN -0.240 7.610 8.300 -0.439 0.186 0.512 273 G N 0.541 109.326 108.800 -0.024 0.000 2.249 273 G HA2 -0.540 nan 3.960 nan 0.000 0.273 273 G HA3 -0.540 nan 3.960 nan 0.000 0.273 273 G C -1.113 173.870 174.900 0.139 0.000 1.036 273 G CA 0.436 45.568 45.100 0.053 0.000 0.824 273 G HN -0.422 7.726 8.290 -0.129 0.065 0.504 274 D N 0.048 120.519 120.400 0.119 0.000 2.472 274 D HA 0.196 nan 4.640 nan 0.000 0.234 274 D C -0.622 175.795 176.300 0.195 0.000 1.088 274 D CA -1.549 52.590 54.000 0.231 0.000 0.882 274 D CB 0.611 41.623 40.800 0.353 0.000 1.037 274 D HN -0.662 7.702 8.370 0.011 0.013 0.520 275 N N 3.919 122.772 118.700 0.254 0.000 2.280 275 N HA 0.057 nan 4.740 nan 0.000 0.192 275 N C 0.633 176.291 175.510 0.246 0.000 1.109 275 N CA 0.487 53.675 53.050 0.229 0.000 0.855 275 N CB 1.197 39.846 38.487 0.271 0.000 0.974 275 N HN 0.353 8.931 8.380 0.331 0.000 0.482 276 L N 1.284 122.649 121.223 0.236 0.000 2.023 276 L HA -0.174 nan 4.340 nan 0.000 0.205 276 L C 1.092 178.140 176.870 0.296 0.000 1.073 276 L CA 3.872 58.809 54.840 0.161 0.000 0.745 276 L CB -0.193 41.902 42.059 0.060 0.000 0.900 276 L HN -0.061 8.412 8.230 0.280 -0.075 0.435 277 T N 0.998 115.704 114.554 0.254 0.000 2.746 277 T HA -0.054 nan 4.350 nan 0.000 0.267 277 T C -0.889 173.870 174.700 0.099 0.000 1.039 277 T CA 5.996 68.194 62.100 0.164 0.000 1.142 277 T CB -2.259 66.585 68.868 -0.041 0.000 0.866 277 T HN -0.064 8.820 8.240 0.256 -0.491 0.444 278 P HA -0.120 nan 4.420 nan 0.000 0.219 278 P C 0.809 178.063 177.300 -0.076 0.000 1.146 278 P CA 2.710 65.800 63.100 -0.016 0.000 0.808 278 P CB -0.361 31.334 31.700 -0.007 0.000 0.779 279 F N -1.580 118.219 119.950 -0.250 0.000 2.126 279 F HA -0.350 nan 4.527 nan 0.000 0.299 279 F C 1.043 176.510 175.800 -0.555 0.000 1.096 279 F CA 3.685 61.336 58.000 -0.581 0.000 1.255 279 F CB 0.198 38.535 39.000 -1.105 0.000 0.997 279 F HN -0.730 7.504 8.300 0.091 0.120 0.479 280 F N -2.510 117.445 119.950 0.007 0.000 2.335 280 F HA -0.259 nan 4.527 nan 0.000 0.296 280 F C 1.797 177.565 175.800 -0.053 0.000 1.091 280 F CA 3.797 61.801 58.000 0.007 0.000 1.399 280 F CB -0.016 39.097 39.000 0.188 0.000 1.067 280 F HN -0.777 7.632 8.300 0.191 0.006 0.520 281 I N 0.047 120.674 120.570 0.095 0.000 2.493 281 I HA -0.643 nan 4.170 nan 0.000 0.254 281 I C 1.513 177.578 176.117 -0.085 0.000 1.160 281 I CA 4.044 65.366 61.300 0.037 0.000 1.445 281 I CB -0.671 37.301 38.000 -0.048 0.000 1.086 281 I HN 0.240 8.425 8.210 0.083 0.076 0.433 282 N N 0.116 118.698 118.700 -0.197 0.000 2.104 282 N HA -0.335 nan 4.740 nan 0.000 0.190 282 N C 2.439 177.768 175.510 -0.302 0.000 1.024 282 N CA 3.669 56.566 53.050 -0.255 0.000 0.853 282 N CB -0.832 37.429 38.487 -0.376 0.000 1.008 282 N HN 0.173 8.406 8.380 -0.221 0.014 0.424 283 Q N 0.031 119.587 119.800 -0.406 0.000 2.046 283 Q HA -0.262 nan 4.340 nan 0.000 0.200 283 Q C 1.903 177.402 176.000 -0.835 0.000 0.975 283 Q CA 3.074 58.485 55.803 -0.654 0.000 0.836 283 Q CB -0.195 28.203 28.738 -0.567 0.000 0.896 283 Q HN -0.643 7.290 8.270 -0.387 0.105 0.428 284 A N -0.235 122.363 122.820 -0.370 0.000 1.908 284 A HA -0.356 nan 4.320 nan 0.000 0.218 284 A C 2.564 180.163 177.584 0.025 0.000 1.181 284 A CA 3.270 55.239 52.037 -0.113 0.000 0.627 284 A CB -0.880 18.201 19.000 0.135 0.000 0.818 284 A HN -0.175 7.783 8.150 -0.210 0.066 0.445 285 Q N -3.218 116.585 119.800 0.004 0.000 2.123 285 Q HA -0.222 nan 4.340 nan 0.000 0.199 285 Q C 2.899 178.980 176.000 0.134 0.000 0.966 285 Q CA 2.540 58.400 55.803 0.094 0.000 0.845 285 Q CB -0.527 28.225 28.738 0.023 0.000 0.907 285 Q HN 0.371 8.604 8.270 -0.062 0.000 0.439 286 T N 4.378 118.938 114.554 0.010 0.000 2.746 286 T HA -0.224 nan 4.350 nan 0.000 0.267 286 T C 2.204 177.057 174.700 0.255 0.000 1.039 286 T CA 5.191 67.337 62.100 0.077 0.000 1.142 286 T CB -0.439 68.423 68.868 -0.010 0.000 0.866 286 T HN 0.067 8.239 8.240 -0.114 0.000 0.444 287 Y N 0.179 120.553 120.300 0.124 0.000 2.242 287 Y HA -0.237 nan 4.550 nan 0.000 0.291 287 Y C 1.669 177.658 175.900 0.148 0.000 1.137 287 Y CA -0.210 57.972 58.100 0.137 0.000 1.181 287 Y CB -1.485 37.062 38.460 0.146 0.000 0.989 287 Y HN 0.127 8.392 8.280 -0.025 0.000 0.527 288 F N 1.109 121.200 119.950 0.236 0.000 2.102 288 F HA -0.492 nan 4.527 nan 0.000 0.298 288 F C 1.642 177.529 175.800 0.144 0.000 1.105 288 F CA 4.054 62.161 58.000 0.178 0.000 1.239 288 F CB 0.350 39.446 39.000 0.161 0.000 0.991 288 F HN 0.183 8.665 8.300 0.442 0.083 0.474 289 Q N -2.080 117.872 119.800 0.253 0.000 2.224 289 Q HA -0.330 nan 4.340 nan 0.000 0.203 289 Q C 2.951 178.981 176.000 0.049 0.000 0.970 289 Q CA 2.548 58.441 55.803 0.150 0.000 0.865 289 Q CB -0.512 28.350 28.738 0.206 0.000 0.922 289 Q HN -0.062 8.435 8.270 0.379 0.000 0.445 290 I N -0.100 120.521 120.570 0.086 0.000 2.233 290 I HA -0.461 nan 4.170 nan 0.000 0.243 290 I C 1.366 177.511 176.117 0.046 0.000 1.093 290 I CA 3.426 64.781 61.300 0.092 0.000 1.380 290 I CB -0.185 37.906 38.000 0.150 0.000 1.067 290 I HN -0.331 7.858 8.210 0.146 0.108 0.413 291 A N -1.173 121.613 122.820 -0.057 0.000 1.902 291 A HA -0.354 nan 4.320 nan 0.000 0.217 291 A C 1.430 178.764 177.584 -0.416 0.000 1.181 291 A CA 3.170 55.029 52.037 -0.297 0.000 0.623 291 A CB -0.951 17.680 19.000 -0.614 0.000 0.818 291 A HN 0.055 8.186 8.150 -0.031 0.000 0.443 292 K N -1.548 118.620 120.400 -0.387 0.000 2.059 292 K HA -0.476 nan 4.320 nan 0.000 0.212 292 K C 1.962 178.514 176.600 -0.080 0.000 1.050 292 K CA 3.886 60.019 56.287 -0.257 0.000 0.927 292 K CB -0.354 32.033 32.500 -0.189 0.000 0.714 292 K HN -0.030 7.964 8.250 -0.425 0.000 0.447 293 Q N -2.737 117.060 119.800 -0.006 0.000 2.096 293 Q HA -0.306 nan 4.340 nan 0.000 0.204 293 Q C 2.645 178.742 176.000 0.162 0.000 0.982 293 Q CA 2.937 58.789 55.803 0.082 0.000 0.850 293 Q CB -0.400 28.396 28.738 0.097 0.000 0.901 293 Q HN -0.241 8.012 8.270 -0.021 0.005 0.422 294 G N -0.801 108.136 108.800 0.228 0.000 2.403 294 G HA2 -0.219 nan 3.960 nan 0.000 0.216 294 G HA3 -0.219 nan 3.960 nan 0.000 0.216 294 G C 1.196 176.357 174.900 0.436 0.000 1.154 294 G CA 1.608 47.014 45.100 0.510 0.000 0.784 294 G HN -0.404 7.879 8.290 0.160 0.103 0.538 295 V N 3.740 123.666 119.914 0.020 0.000 2.295 295 V HA -0.483 nan 4.120 nan 0.000 0.246 295 V C 2.068 178.185 176.094 0.039 0.000 1.049 295 V CA 4.106 66.355 62.300 -0.085 0.000 1.024 295 V CB -0.694 30.925 31.823 -0.341 0.000 0.648 295 V HN 0.346 8.366 8.190 -0.156 0.077 0.447 296 Q N -1.610 118.205 119.800 0.025 0.000 2.124 296 Q HA -0.415 nan 4.340 nan 0.000 0.202 296 Q C 2.503 178.544 176.000 0.068 0.000 0.977 296 Q CA 3.411 59.222 55.803 0.012 0.000 0.850 296 Q CB -0.317 28.543 28.738 0.203 0.000 0.901 296 Q HN 0.430 8.723 8.270 0.039 0.000 0.429 297 D N 0.401 120.901 120.400 0.166 0.000 2.097 297 D HA -0.273 nan 4.640 nan 0.000 0.195 297 D C 1.896 178.297 176.300 0.168 0.000 0.989 297 D CA 3.419 57.550 54.000 0.218 0.000 0.827 297 D CB 0.133 41.121 40.800 0.313 0.000 0.966 297 D HN -0.469 7.948 8.370 0.201 0.073 0.456 298 L N -0.313 120.940 121.223 0.050 0.000 2.005 298 L HA -0.311 nan 4.340 nan 0.000 0.207 298 L C 1.653 178.287 176.870 -0.392 0.000 1.072 298 L CA 3.239 57.905 54.840 -0.291 0.000 0.744 298 L CB -0.261 41.377 42.059 -0.702 0.000 0.895 298 L HN -0.286 8.006 8.230 0.104 0.000 0.433 299 Y N -4.113 116.142 120.300 -0.075 0.000 2.337 299 Y HA -0.340 nan 4.550 nan 0.000 0.293 299 Y C 2.310 178.163 175.900 -0.079 0.000 1.123 299 Y CA 4.395 62.419 58.100 -0.126 0.000 1.201 299 Y CB -0.193 38.203 38.460 -0.107 0.000 1.011 299 Y HN 0.078 8.184 8.280 -0.290 0.000 0.545 300 Y N -2.362 118.089 120.300 0.251 0.000 2.351 300 Y HA -0.128 nan 4.550 nan 0.000 0.291 300 Y C 1.735 177.698 175.900 0.105 0.000 1.153 300 Y CA 0.319 58.522 58.100 0.172 0.000 1.193 300 Y CB -0.164 38.391 38.460 0.158 0.000 1.187 300 Y HN 0.025 8.079 8.280 -0.201 0.106 0.524 301 N N -0.254 118.583 118.700 0.228 0.000 2.120 301 N HA -0.323 nan 4.740 nan 0.000 0.188 301 N C 1.924 177.485 175.510 0.086 0.000 1.024 301 N CA 3.670 56.805 53.050 0.141 0.000 0.852 301 N CB 0.530 39.092 38.487 0.126 0.000 1.003 301 N HN -0.519 8.002 8.380 0.234 0.000 0.424 302 C N -1.823 117.514 119.300 0.061 0.000 2.541 302 C HA 0.079 nan 4.460 nan 0.000 0.284 302 C C 1.587 176.562 174.990 -0.024 0.000 1.341 302 C CA 2.697 61.720 59.018 0.007 0.000 1.732 302 C CB -0.034 27.702 27.740 -0.007 0.000 2.126 302 C HN -0.057 8.213 8.230 0.066 0.000 0.505 303 L N -1.664 119.546 121.223 -0.022 0.000 2.121 303 L HA 0.041 nan 4.340 nan 0.000 0.200 303 L C 3.007 179.919 176.870 0.069 0.000 1.077 303 L CA 1.491 56.321 54.840 -0.017 0.000 0.766 303 L CB -1.005 41.039 42.059 -0.024 0.000 0.931 303 L HN 0.046 8.264 8.230 -0.021 0.000 0.452 304 G N -0.889 107.997 108.800 0.143 0.000 2.448 304 G HA2 -0.288 nan 3.960 nan 0.000 0.219 304 G HA3 -0.288 nan 3.960 nan 0.000 0.219 304 G C 0.261 175.238 174.900 0.128 0.000 1.127 304 G CA 2.369 47.573 45.100 0.174 0.000 0.766 304 G HN 0.562 8.834 8.290 0.174 0.123 0.552 305 D N -2.258 118.210 120.400 0.115 0.000 2.440 305 D HA 0.238 nan 4.640 nan 0.000 0.216 305 D C -0.660 175.673 176.300 0.055 0.000 1.150 305 D CA -1.227 52.821 54.000 0.080 0.000 0.832 305 D CB 0.348 41.197 40.800 0.082 0.000 0.992 305 D HN -0.476 7.940 8.370 0.122 0.028 0.502 306 D N 2.631 123.068 120.400 0.061 0.000 2.531 306 D HA -0.060 nan 4.640 nan 0.000 0.239 306 D C 0.424 176.744 176.300 0.034 0.000 1.144 306 D CA -0.540 53.492 54.000 0.053 0.000 0.869 306 D CB 1.996 42.858 40.800 0.103 0.000 1.160 306 D HN -0.660 7.568 8.370 0.074 0.187 0.484 307 P HA -0.149 nan 4.420 nan 0.000 0.218 307 P C -0.094 177.154 177.300 -0.087 0.000 1.146 307 P CA 2.190 65.272 63.100 -0.029 0.000 0.813 307 P CB 0.283 31.968 31.700 -0.025 0.000 0.778 308 E N -4.204 115.907 120.200 -0.148 0.000 2.399 308 E HA 0.088 nan 4.350 nan 0.000 0.205 308 E C 0.040 176.290 176.600 -0.583 0.000 0.906 308 E CA 0.571 56.731 56.400 -0.400 0.000 0.998 308 E CB 1.837 31.193 29.700 -0.573 0.000 1.002 308 E HN -0.329 8.215 8.360 -0.072 -0.227 0.501 309 F N -2.244 117.707 119.950 0.001 0.000 2.698 309 F HA 0.352 nan 4.527 nan 0.000 0.304 309 F C 0.324 176.171 175.800 0.078 0.000 1.108 309 F CA -0.734 57.296 58.000 0.050 0.000 1.263 309 F CB 0.754 39.785 39.000 0.052 0.000 1.013 309 F HN -0.278 8.332 8.300 0.057 -0.276 0.532 310 S N 1.858 117.642 115.700 0.140 0.000 2.359 310 S HA -0.489 nan 4.470 nan 0.000 0.222 310 S C 1.466 176.123 174.600 0.096 0.000 1.038 310 S CA 5.301 63.564 58.200 0.104 0.000 1.051 310 S CB -0.125 63.110 63.200 0.057 0.000 0.944 310 S HN -0.312 8.038 8.310 0.066 0.000 0.433 311 D N -0.202 120.251 120.400 0.087 0.000 2.092 311 D HA -0.292 nan 4.640 nan 0.000 0.193 311 D C 1.516 177.868 176.300 0.086 0.000 0.994 311 D CA 3.278 57.321 54.000 0.071 0.000 0.828 311 D CB -0.318 40.520 40.800 0.064 0.000 0.963 311 D HN 0.268 8.681 8.370 0.072 0.000 0.450 312 Y N -0.913 119.417 120.300 0.049 0.000 2.070 312 Y HA -0.430 nan 4.550 nan 0.000 0.280 312 Y C 1.388 177.274 175.900 -0.023 0.000 1.148 312 Y CA 3.520 61.647 58.100 0.046 0.000 1.125 312 Y CB -0.033 38.520 38.460 0.154 0.000 0.975 312 Y HN -0.246 8.213 8.280 0.299 0.000 0.492 313 N N -1.626 117.032 118.700 -0.070 0.000 2.104 313 N HA -0.367 nan 4.740 nan 0.000 0.190 313 N C 2.545 177.883 175.510 -0.287 0.000 1.024 313 N CA 3.346 56.251 53.050 -0.241 0.000 0.853 313 N CB -0.615 37.863 38.487 -0.014 0.000 1.008 313 N HN 0.061 8.585 8.380 0.240 0.000 0.424 314 R N -0.338 120.083 120.500 -0.131 0.000 2.096 314 R HA -0.265 nan 4.340 nan 0.000 0.235 314 R C 2.353 178.557 176.300 -0.160 0.000 1.127 314 R CA 4.026 60.069 56.100 -0.095 0.000 0.968 314 R CB -0.247 30.049 30.300 -0.008 0.000 0.861 314 R HN 0.273 8.513 8.270 -0.051 0.000 0.440 315 T N 3.546 117.979 114.554 -0.201 0.000 2.708 315 T HA -0.243 nan 4.350 nan 0.000 0.266 315 T C 2.204 176.699 174.700 -0.341 0.000 1.037 315 T CA 4.991 66.968 62.100 -0.206 0.000 1.146 315 T CB -0.486 68.272 68.868 -0.183 0.000 0.865 315 T HN -0.184 7.865 8.240 -0.181 0.082 0.435 316 V N 2.289 121.848 119.914 -0.592 0.000 2.295 316 V HA -0.438 nan 4.120 nan 0.000 0.246 316 V C 1.665 177.101 176.094 -1.097 0.000 1.049 316 V CA 4.822 66.590 62.300 -0.886 0.000 1.024 316 V CB -0.831 30.324 31.823 -1.112 0.000 0.648 316 V HN -0.174 7.625 8.190 -0.651 0.000 0.447 317 M N -1.900 117.162 119.600 -0.896 0.000 2.159 317 M HA -0.488 nan 4.480 nan 0.000 0.263 317 M C 2.369 178.521 176.300 -0.247 0.000 1.063 317 M CA 4.447 59.255 55.300 -0.820 0.000 1.110 317 M CB -0.369 31.770 32.600 -0.767 0.000 1.374 317 M HN 0.228 8.081 8.290 -0.730 0.000 0.411 318 R N -1.327 119.127 120.500 -0.077 0.000 2.096 318 R HA -0.394 nan 4.340 nan 0.000 0.235 318 R C 2.159 178.592 176.300 0.220 0.000 1.127 318 R CA 3.731 59.966 56.100 0.225 0.000 0.968 318 R CB -0.470 29.973 30.300 0.239 0.000 0.861 318 R HN 0.359 8.531 8.270 -0.163 0.000 0.440 319 N N 0.152 118.860 118.700 0.014 0.000 2.043 319 N HA -0.282 nan 4.740 nan 0.000 0.193 319 N C 2.042 177.689 175.510 0.229 0.000 1.037 319 N CA 3.425 56.506 53.050 0.052 0.000 0.851 319 N CB -0.182 38.237 38.487 -0.113 0.000 1.027 319 N HN -0.200 8.007 8.380 -0.146 0.086 0.422 320 W N -1.646 119.719 121.300 0.108 0.000 2.402 320 W HA -0.031 nan 4.660 nan 0.000 0.286 320 W C 2.557 179.285 176.519 0.348 0.000 1.221 320 W CA 2.001 59.490 57.345 0.240 0.000 1.257 320 W CB -1.164 28.449 29.460 0.255 0.000 1.120 320 W HN 0.401 8.508 8.180 -0.122 0.000 0.551 321 T N 2.451 117.320 114.554 0.525 0.000 2.708 321 T HA -0.342 nan 4.350 nan 0.000 0.266 321 T C 2.053 176.859 174.700 0.178 0.000 1.037 321 T CA 5.622 67.893 62.100 0.286 0.000 1.146 321 T CB -0.547 68.228 68.868 -0.155 0.000 0.865 321 T HN 0.195 8.604 8.240 0.439 0.094 0.435 322 G N 1.040 110.009 108.800 0.281 0.000 2.421 322 G HA2 -0.359 nan 3.960 nan 0.000 0.216 322 G HA3 -0.359 nan 3.960 nan 0.000 0.216 322 G C 0.565 175.553 174.900 0.148 0.000 1.171 322 G CA 1.811 47.100 45.100 0.314 0.000 0.775 322 G HN 0.013 8.509 8.290 0.344 0.000 0.543 323 K N 1.333 121.788 120.400 0.091 0.000 2.063 323 K HA -0.308 nan 4.320 nan 0.000 0.208 323 K C 1.542 177.921 176.600 -0.368 0.000 1.048 323 K CA 2.520 58.705 56.287 -0.169 0.000 0.928 323 K CB 0.042 32.411 32.500 -0.217 0.000 0.713 323 K HN -0.303 8.058 8.250 0.185 0.000 0.442 324 W N -4.348 117.012 121.300 0.100 0.000 3.114 324 W HA -0.006 nan 4.660 nan 0.000 0.279 324 W C 1.253 177.783 176.519 0.018 0.000 1.277 324 W CA 0.467 57.836 57.345 0.041 0.000 1.630 324 W CB 0.684 30.161 29.460 0.029 0.000 1.087 324 W HN -0.217 8.098 8.180 0.226 0.000 0.637 325 L N 1.587 122.906 121.223 0.161 0.000 2.093 325 L HA -0.397 nan 4.340 nan 0.000 0.208 325 L C 1.247 178.152 176.870 0.059 0.000 1.085 325 L CA 3.556 58.437 54.840 0.069 0.000 0.755 325 L CB -0.443 41.671 42.059 0.093 0.000 0.904 325 L HN 0.294 8.523 8.230 0.163 0.098 0.435 326 E N -0.416 119.814 120.200 0.051 0.000 2.031 326 E HA -0.120 nan 4.350 nan 0.000 0.193 326 E C -0.717 175.899 176.600 0.026 0.000 0.994 326 E CA 4.496 60.912 56.400 0.026 0.000 0.800 326 E CB -2.343 27.357 29.700 -0.000 0.000 0.752 326 E HN -0.465 7.923 8.360 0.046 0.000 0.447 327 P HA -0.046 nan 4.420 nan 0.000 0.221 327 P C 1.591 178.953 177.300 0.104 0.000 1.150 327 P CA 2.467 65.600 63.100 0.055 0.000 0.800 327 P CB -0.459 31.287 31.700 0.077 0.000 0.787 328 T N 2.174 116.822 114.554 0.157 0.000 2.777 328 T HA -0.206 nan 4.350 nan 0.000 0.266 328 T C 2.319 177.067 174.700 0.081 0.000 1.040 328 T CA 5.286 67.500 62.100 0.190 0.000 1.141 328 T CB -0.428 68.524 68.868 0.140 0.000 0.868 328 T HN -0.426 7.802 8.240 0.157 0.105 0.444 329 I N 1.281 121.872 120.570 0.034 0.000 2.226 329 I HA -0.526 nan 4.170 nan 0.000 0.245 329 I C 1.071 177.207 176.117 0.032 0.000 1.100 329 I CA 4.231 65.538 61.300 0.013 0.000 1.374 329 I CB -0.404 37.599 38.000 0.004 0.000 1.057 329 I HN 0.214 8.444 8.210 0.033 0.000 0.413 330 A N -0.912 121.926 122.820 0.031 0.000 1.940 330 A HA -0.390 nan 4.320 nan 0.000 0.219 330 A C 1.700 179.306 177.584 0.036 0.000 1.176 330 A CA 3.357 55.409 52.037 0.025 0.000 0.631 330 A CB -1.201 17.804 19.000 0.009 0.000 0.814 330 A HN 0.081 8.183 8.150 0.032 0.066 0.446 331 A N -1.273 121.560 122.820 0.022 0.000 1.877 331 A HA -0.275 nan 4.320 nan 0.000 0.216 331 A C 2.177 179.865 177.584 0.173 0.000 1.186 331 A CA 2.950 54.953 52.037 -0.057 0.000 0.620 331 A CB -0.765 18.048 19.000 -0.312 0.000 0.822 331 A HN -0.143 7.934 8.150 0.034 0.094 0.443 332 L N -2.028 119.340 121.223 0.243 0.000 2.046 332 L HA -0.456 nan 4.340 nan 0.000 0.208 332 L C 2.065 179.047 176.870 0.187 0.000 1.077 332 L CA 2.914 57.922 54.840 0.279 0.000 0.747 332 L CB -0.353 41.739 42.059 0.055 0.000 0.896 332 L HN -0.171 8.082 8.230 0.153 0.069 0.432 333 R N -0.831 119.730 120.500 0.101 0.000 2.083 333 R HA -0.436 nan 4.340 nan 0.000 0.237 333 R C 2.837 179.192 176.300 0.092 0.000 1.137 333 R CA 3.605 59.746 56.100 0.068 0.000 0.951 333 R CB -0.307 30.014 30.300 0.036 0.000 0.851 333 R HN 0.418 8.627 8.270 0.081 0.110 0.434 334 D N -0.367 120.097 120.400 0.106 0.000 2.144 334 D HA -0.217 nan 4.640 nan 0.000 0.199 334 D C 2.324 178.680 176.300 0.094 0.000 0.984 334 D CA 3.232 57.282 54.000 0.084 0.000 0.834 334 D CB -0.532 40.313 40.800 0.076 0.000 0.955 334 D HN -0.203 8.230 8.370 0.105 0.000 0.465 335 F N 2.194 122.178 119.950 0.057 0.000 2.269 335 F HA -0.287 nan 4.527 nan 0.000 0.301 335 F C 1.389 177.168 175.800 -0.035 0.000 1.082 335 F CA 2.966 60.963 58.000 -0.005 0.000 1.360 335 F CB 0.254 39.365 39.000 0.185 0.000 1.041 335 F HN -0.482 7.955 8.300 0.384 0.093 0.512 336 M N -2.082 117.570 119.600 0.087 0.000 2.346 336 M HA -0.346 nan 4.480 nan 0.000 0.263 336 M C 2.685 179.029 176.300 0.074 0.000 1.064 336 M CA 1.237 56.648 55.300 0.185 0.000 1.083 336 M CB -1.999 30.694 32.600 0.157 0.000 1.399 336 M HN -0.212 8.047 8.290 0.167 0.131 0.435 337 G N -1.185 107.568 108.800 -0.078 0.000 2.448 337 G HA2 -0.265 nan 3.960 nan 0.000 0.219 337 G HA3 -0.265 nan 3.960 nan 0.000 0.219 337 G C 1.222 176.000 174.900 -0.204 0.000 1.127 337 G CA 1.685 46.728 45.100 -0.096 0.000 0.766 337 G HN -0.121 7.969 8.290 -0.076 0.154 0.552 338 L N 1.270 122.187 121.223 -0.511 0.000 2.131 338 L HA -0.250 nan 4.340 nan 0.000 0.210 338 L C 1.824 178.498 176.870 -0.326 0.000 1.092 338 L CA 2.118 56.549 54.840 -0.682 0.000 0.759 338 L CB -0.228 41.000 42.059 -1.386 0.000 0.903 338 L HN -0.189 7.497 8.230 -0.660 0.148 0.435 339 F N -1.406 118.494 119.950 -0.083 0.000 2.161 339 F HA -0.396 nan 4.527 nan 0.000 0.300 339 F C 1.794 177.629 175.800 0.059 0.000 1.089 339 F CA 3.806 61.854 58.000 0.079 0.000 1.282 339 F CB -1.116 37.935 39.000 0.084 0.000 1.010 339 F HN -0.508 7.678 8.300 -0.153 0.023 0.485 340 A N -1.921 121.013 122.820 0.190 0.000 2.070 340 A HA -0.187 nan 4.320 nan 0.000 0.220 340 A C 0.697 178.358 177.584 0.128 0.000 1.159 340 A CA 2.422 54.538 52.037 0.130 0.000 0.656 340 A CB -0.922 18.125 19.000 0.079 0.000 0.800 340 A HN -0.362 7.863 8.150 0.150 0.015 0.453 341 K N -3.706 116.773 120.400 0.131 0.000 2.400 341 K HA -0.080 nan 4.320 nan 0.000 0.194 341 K C -0.310 176.518 176.600 0.381 0.000 1.033 341 K CA 0.010 56.415 56.287 0.197 0.000 1.021 341 K CB 0.398 32.954 32.500 0.094 0.000 0.808 341 K HN -0.479 7.660 8.250 0.087 0.163 0.505 342 L N 1.117 122.524 121.223 0.306 0.000 2.439 342 L HA 0.085 nan 4.340 nan 0.000 0.269 342 L C -1.561 175.427 176.870 0.197 0.000 1.179 342 L CA -2.698 52.255 54.840 0.188 0.000 0.828 342 L CB -0.755 41.369 42.059 0.109 0.000 1.106 342 L HN -0.665 7.537 8.230 0.245 0.174 0.467 343 P HA -0.020 nan 4.420 nan 0.000 0.267 343 P C -1.112 176.276 177.300 0.148 0.000 1.200 343 P CA -0.229 62.992 63.100 0.202 0.000 0.772 343 P CB 0.642 32.503 31.700 0.269 0.000 0.855 344 A N 3.882 126.769 122.820 0.112 0.000 2.565 344 A HA -0.225 nan 4.320 nan 0.000 0.237 344 A C 0.957 178.571 177.584 0.050 0.000 1.053 344 A CA 1.331 53.413 52.037 0.075 0.000 0.755 344 A CB -0.477 18.559 19.000 0.060 0.000 0.980 344 A HN 0.357 8.575 8.150 0.114 0.000 0.506 345 G N 3.014 111.830 108.800 0.027 0.000 2.176 345 G HA2 -0.395 nan 3.960 nan 0.000 0.253 345 G HA3 -0.395 nan 3.960 nan 0.000 0.253 345 G C 0.613 175.490 174.900 -0.039 0.000 0.979 345 G CA 0.180 45.274 45.100 -0.009 0.000 0.641 345 G HN 0.185 8.495 8.290 0.033 0.000 0.530 346 T N 1.909 116.459 114.554 -0.008 0.000 2.737 346 T HA -0.170 nan 4.350 nan 0.000 0.265 346 T C -0.294 174.357 174.700 -0.080 0.000 1.038 346 T CA 3.218 65.285 62.100 -0.055 0.000 1.144 346 T CB 0.380 69.291 68.868 0.072 0.000 0.866 346 T HN -0.041 8.172 8.240 0.041 0.052 0.434 347 T N -1.186 113.353 114.554 -0.026 0.000 2.654 347 T HA 0.405 nan 4.350 nan 0.000 0.289 347 T C -2.441 172.229 174.700 -0.050 0.000 1.062 347 T CA -1.433 60.638 62.100 -0.049 0.000 1.041 347 T CB 3.079 71.930 68.868 -0.029 0.000 1.417 347 T HN -0.135 8.114 8.240 0.015 0.000 0.510 348 D N -2.853 117.497 120.400 -0.083 0.000 2.626 348 D HA 0.224 nan 4.640 nan 0.000 0.278 348 D C -0.043 176.184 176.300 -0.122 0.000 1.211 348 D CA -1.369 52.584 54.000 -0.080 0.000 0.903 348 D CB 1.733 42.500 40.800 -0.054 0.000 1.408 348 D HN -0.283 8.026 8.370 -0.101 0.000 0.454 349 K N -0.887 119.453 120.400 -0.100 0.000 2.147 349 K HA -0.354 nan 4.320 nan 0.000 0.205 349 K C 1.437 177.995 176.600 -0.070 0.000 1.049 349 K CA 3.237 59.460 56.287 -0.107 0.000 0.936 349 K CB 0.044 32.504 32.500 -0.067 0.000 0.722 349 K HN 0.260 8.467 8.250 -0.071 0.000 0.446 350 E N -1.168 119.006 120.200 -0.044 0.000 2.051 350 E HA -0.328 nan 4.350 nan 0.000 0.192 350 E C 2.763 179.358 176.600 -0.007 0.000 0.991 350 E CA 3.316 59.708 56.400 -0.014 0.000 0.799 350 E CB -0.887 28.805 29.700 -0.015 0.000 0.748 350 E HN -0.326 8.048 8.360 -0.048 -0.044 0.449 351 E N -0.284 119.895 120.200 -0.035 0.000 2.106 351 E HA -0.261 nan 4.350 nan 0.000 0.192 351 E C 2.760 179.353 176.600 -0.013 0.000 0.984 351 E CA 2.769 59.153 56.400 -0.026 0.000 0.806 351 E CB -0.001 29.667 29.700 -0.053 0.000 0.750 351 E HN -0.049 8.649 8.360 -0.053 -0.369 0.458 352 I N -0.243 120.275 120.570 -0.086 0.000 2.226 352 I HA -0.496 nan 4.170 nan 0.000 0.245 352 I C 1.889 178.027 176.117 0.035 0.000 1.100 352 I CA 4.385 65.627 61.300 -0.096 0.000 1.374 352 I CB -0.168 37.568 38.000 -0.440 0.000 1.057 352 I HN -0.258 7.872 8.210 -0.134 0.000 0.413 353 T N 1.941 116.505 114.554 0.018 0.000 2.746 353 T HA -0.317 nan 4.350 nan 0.000 0.267 353 T C 1.583 176.409 174.700 0.209 0.000 1.039 353 T CA 5.220 67.369 62.100 0.082 0.000 1.142 353 T CB -0.665 68.268 68.868 0.109 0.000 0.866 353 T HN 0.091 8.319 8.240 -0.019 0.000 0.444 354 A N 0.825 123.756 122.820 0.186 0.000 1.933 354 A HA -0.250 nan 4.320 nan 0.000 0.218 354 A C 1.748 179.459 177.584 0.211 0.000 1.175 354 A CA 3.230 55.394 52.037 0.211 0.000 0.628 354 A CB -0.717 18.348 19.000 0.108 0.000 0.814 354 A HN -0.142 8.078 8.150 0.116 0.000 0.444 355 S N -0.581 115.229 115.700 0.183 0.000 2.383 355 S HA -0.295 nan 4.470 nan 0.000 0.227 355 S C 2.165 176.956 174.600 0.320 0.000 1.026 355 S CA 2.978 61.306 58.200 0.213 0.000 0.981 355 S CB 0.069 63.383 63.200 0.190 0.000 0.818 355 S HN -0.428 7.974 8.310 0.153 0.000 0.472 356 L N 2.435 123.836 121.223 0.297 0.000 2.046 356 L HA -0.286 nan 4.340 nan 0.000 0.208 356 L C 2.029 178.933 176.870 0.057 0.000 1.077 356 L CA 2.572 57.493 54.840 0.135 0.000 0.747 356 L CB -1.309 40.685 42.059 -0.108 0.000 0.896 356 L HN -0.011 8.300 8.230 0.256 0.073 0.432 357 Y N -1.852 118.528 120.300 0.133 0.000 2.224 357 Y HA -0.471 nan 4.550 nan 0.000 0.289 357 Y C 2.498 178.480 175.900 0.137 0.000 1.146 357 Y CA 4.341 62.513 58.100 0.121 0.000 1.182 357 Y CB -0.622 37.892 38.460 0.090 0.000 0.983 357 Y HN -0.013 8.371 8.280 0.173 0.000 0.524 358 R N -0.638 120.025 120.500 0.272 0.000 2.073 358 R HA -0.412 nan 4.340 nan 0.000 0.234 358 R C 2.431 178.856 176.300 0.209 0.000 1.134 358 R CA 4.078 60.301 56.100 0.205 0.000 0.952 358 R CB -0.292 30.099 30.300 0.150 0.000 0.850 358 R HN -0.134 8.214 8.270 0.268 0.083 0.433 359 V N 0.396 120.439 119.914 0.216 0.000 2.295 359 V HA -0.305 nan 4.120 nan 0.000 0.246 359 V C 2.070 178.323 176.094 0.266 0.000 1.049 359 V CA 4.530 66.960 62.300 0.216 0.000 1.024 359 V CB -0.671 31.291 31.823 0.232 0.000 0.648 359 V HN -0.377 7.951 8.190 0.229 0.000 0.447 360 V N -0.019 120.040 119.914 0.243 0.000 2.307 360 V HA -0.510 nan 4.120 nan 0.000 0.245 360 V C 1.775 178.107 176.094 0.398 0.000 1.045 360 V CA 4.645 67.140 62.300 0.325 0.000 1.024 360 V CB -1.037 30.914 31.823 0.214 0.000 0.651 360 V HN 0.183 8.488 8.190 0.192 0.000 0.449 361 D N -0.795 119.794 120.400 0.316 0.000 2.117 361 D HA -0.285 nan 4.640 nan 0.000 0.197 361 D C 2.327 178.769 176.300 0.236 0.000 0.987 361 D CA 3.586 57.742 54.000 0.261 0.000 0.829 361 D CB -0.845 40.088 40.800 0.222 0.000 0.961 361 D HN 0.410 8.849 8.370 0.303 0.113 0.460 362 D N 0.299 120.854 120.400 0.257 0.000 2.117 362 D HA -0.224 nan 4.640 nan 0.000 0.197 362 D C 2.245 178.751 176.300 0.342 0.000 0.987 362 D CA 3.124 57.275 54.000 0.252 0.000 0.829 362 D CB -0.359 40.596 40.800 0.258 0.000 0.961 362 D HN -0.048 8.477 8.370 0.258 0.000 0.460 363 W N 1.236 122.699 121.300 0.273 0.000 2.388 363 W HA -0.285 nan 4.660 nan 0.000 0.294 363 W C 1.747 178.468 176.519 0.338 0.000 1.212 363 W CA 4.032 61.614 57.345 0.396 0.000 1.271 363 W CB 0.063 29.671 29.460 0.246 0.000 1.126 363 W HN -0.291 8.137 8.180 0.539 0.075 0.535 364 I N -1.466 119.149 120.570 0.076 0.000 2.202 364 I HA -0.692 nan 4.170 nan 0.000 0.242 364 I C 1.758 177.796 176.117 -0.133 0.000 1.091 364 I CA 4.259 65.460 61.300 -0.165 0.000 1.368 364 I CB -0.103 37.926 38.000 0.050 0.000 1.058 364 I HN 0.216 8.627 8.210 0.336 0.000 0.410 365 E N -0.655 119.532 120.200 -0.023 0.000 2.072 365 E HA -0.379 nan 4.350 nan 0.000 0.191 365 E C 2.528 179.054 176.600 -0.122 0.000 0.985 365 E CA 2.973 59.344 56.400 -0.048 0.000 0.801 365 E CB -0.476 29.228 29.700 0.006 0.000 0.750 365 E HN -0.117 8.278 8.360 0.058 0.000 0.452 366 D N -1.311 119.001 120.400 -0.146 0.000 2.249 366 D HA -0.116 nan 4.640 nan 0.000 0.205 366 D C 0.996 176.932 176.300 -0.607 0.000 0.962 366 D CA 2.445 56.220 54.000 -0.375 0.000 0.860 366 D CB 0.463 40.973 40.800 -0.483 0.000 0.955 366 D HN 0.133 8.480 8.370 -0.038 0.000 0.505 367 Y N -2.698 117.491 120.300 -0.185 0.000 3.105 367 Y HA 0.067 nan 4.550 nan 0.000 0.216 367 Y C 1.587 177.226 175.900 -0.435 0.000 0.943 367 Y CA 1.251 59.217 58.100 -0.224 0.000 1.535 367 Y CB 1.050 39.440 38.460 -0.117 0.000 1.475 367 Y HN -0.486 7.665 8.280 -0.216 0.000 0.435 368 A N 0.430 122.914 122.820 -0.560 0.000 1.884 368 A HA -0.438 nan 4.320 nan 0.000 0.219 368 A C 1.926 179.404 177.584 -0.178 0.000 1.197 368 A CA 3.355 55.105 52.037 -0.479 0.000 0.637 368 A CB -0.735 17.735 19.000 -0.883 0.000 0.827 368 A HN -0.006 7.569 8.150 -0.960 0.000 0.450 369 S N -2.677 112.896 115.700 -0.211 0.000 2.419 369 S HA -0.258 nan 4.470 nan 0.000 0.233 369 S C 2.679 177.179 174.600 -0.167 0.000 1.016 369 S CA 3.256 61.375 58.200 -0.134 0.000 0.974 369 S CB -0.344 62.786 63.200 -0.115 0.000 0.786 369 S HN 0.052 8.200 8.310 -0.270 0.000 0.492 370 R N 0.495 120.800 120.500 -0.325 0.000 2.193 370 R HA -0.193 nan 4.340 nan 0.000 0.229 370 R C 0.829 176.981 176.300 -0.247 0.000 1.110 370 R CA 1.794 57.621 56.100 -0.456 0.000 0.988 370 R CB -0.132 29.396 30.300 -1.287 0.000 0.871 370 R HN -0.431 7.463 8.270 -0.388 0.143 0.458 371 I N -9.586 110.918 120.570 -0.110 0.000 3.947 371 I HA 0.428 nan 4.170 nan 0.000 0.327 371 I C -1.623 174.532 176.117 0.062 0.000 1.519 371 I CA -1.478 59.846 61.300 0.039 0.000 1.122 371 I CB 1.523 39.613 38.000 0.149 0.000 1.146 371 I HN -0.734 7.369 8.210 -0.116 0.038 0.442 372 D N -1.955 118.462 120.400 0.029 0.000 2.907 372 D HA -0.439 nan 4.640 nan 0.000 0.226 372 D C -0.971 175.371 176.300 0.069 0.000 1.141 372 D CA 1.891 55.908 54.000 0.030 0.000 0.779 372 D CB -2.173 38.635 40.800 0.013 0.000 1.095 372 D HN -0.234 7.945 8.370 -0.017 0.181 0.430 373 F N 1.865 121.805 119.950 -0.016 0.000 2.471 373 F HA -0.101 nan 4.527 nan 0.000 0.365 373 F C -1.020 174.790 175.800 0.016 0.000 1.095 373 F CA 0.327 58.343 58.000 0.026 0.000 1.174 373 F CB 0.821 39.861 39.000 0.068 0.000 1.105 373 F HN -0.500 7.910 8.300 0.216 0.019 0.535 374 K N 9.448 129.577 120.400 -0.451 0.000 2.167 374 K HA 0.001 nan 4.320 nan 0.000 0.275 374 K C -1.407 175.035 176.600 -0.263 0.000 1.103 374 K CA -1.007 55.121 56.287 -0.265 0.000 0.963 374 K CB -1.218 31.156 32.500 -0.211 0.000 1.243 374 K HN 0.216 8.113 8.250 -0.589 0.000 0.407 375 A N 5.846 128.707 122.820 0.070 0.000 2.310 375 A HA 0.110 nan 4.320 nan 0.000 0.299 375 A C -1.206 176.501 177.584 0.204 0.000 1.147 375 A CA -0.528 51.699 52.037 0.317 0.000 0.818 375 A CB 1.349 20.704 19.000 0.591 0.000 1.096 375 A HN -0.333 7.883 8.150 0.111 0.000 0.495 376 D N 2.692 123.215 120.400 0.206 0.000 2.454 376 D HA 0.112 nan 4.640 nan 0.000 0.225 376 D C 0.550 176.968 176.300 0.196 0.000 1.081 376 D CA -1.472 52.621 54.000 0.157 0.000 0.864 376 D CB 1.345 42.211 40.800 0.110 0.000 1.040 376 D HN 0.147 8.663 8.370 0.243 0.000 0.517 377 R N 4.768 125.400 120.500 0.221 0.000 2.096 377 R HA -0.423 nan 4.340 nan 0.000 0.240 377 R C 1.317 177.751 176.300 0.224 0.000 1.139 377 R CA 3.294 59.550 56.100 0.259 0.000 0.952 377 R CB -0.648 29.856 30.300 0.340 0.000 0.854 377 R HN 0.442 8.833 8.270 0.202 0.000 0.436 378 D N 0.289 120.843 120.400 0.256 0.000 2.117 378 D HA -0.258 nan 4.640 nan 0.000 0.197 378 D C 2.146 178.514 176.300 0.112 0.000 0.987 378 D CA 3.242 57.381 54.000 0.230 0.000 0.829 378 D CB -0.678 40.244 40.800 0.203 0.000 0.961 378 D HN -0.229 8.342 8.370 0.238 -0.058 0.460 379 Q N 0.387 120.250 119.800 0.104 0.000 2.061 379 Q HA -0.295 nan 4.340 nan 0.000 0.204 379 Q C 2.552 178.585 176.000 0.055 0.000 0.984 379 Q CA 3.239 59.088 55.803 0.076 0.000 0.846 379 Q CB 0.036 28.824 28.738 0.085 0.000 0.902 379 Q HN -0.396 8.273 8.270 0.123 -0.326 0.421 380 I N -0.378 120.232 120.570 0.066 0.000 2.202 380 I HA -0.473 nan 4.170 nan 0.000 0.242 380 I C 1.902 177.988 176.117 -0.052 0.000 1.091 380 I CA 4.034 65.352 61.300 0.029 0.000 1.368 380 I CB -0.000 38.041 38.000 0.068 0.000 1.058 380 I HN -0.030 8.243 8.210 0.104 0.000 0.410 381 V N 0.569 120.408 119.914 -0.126 0.000 2.343 381 V HA -0.528 nan 4.120 nan 0.000 0.247 381 V C 2.132 178.142 176.094 -0.140 0.000 1.051 381 V CA 4.916 67.062 62.300 -0.255 0.000 1.036 381 V CB -1.237 30.185 31.823 -0.668 0.000 0.654 381 V HN 0.253 8.386 8.190 -0.095 0.000 0.451 382 K N -1.338 119.025 120.400 -0.061 0.000 2.063 382 K HA -0.375 nan 4.320 nan 0.000 0.208 382 K C 2.169 178.758 176.600 -0.019 0.000 1.048 382 K CA 3.199 59.476 56.287 -0.018 0.000 0.928 382 K CB -0.598 31.913 32.500 0.019 0.000 0.713 382 K HN 0.283 8.510 8.250 -0.039 0.000 0.442 383 A N -1.359 121.452 122.820 -0.014 0.000 1.908 383 A HA -0.174 nan 4.320 nan 0.000 0.218 383 A C 1.908 179.479 177.584 -0.020 0.000 1.181 383 A CA 2.812 54.844 52.037 -0.008 0.000 0.627 383 A CB -0.493 18.509 19.000 0.003 0.000 0.818 383 A HN -0.523 7.621 8.150 -0.010 0.000 0.445 384 V N -1.864 118.021 119.914 -0.048 0.000 2.379 384 V HA -0.266 nan 4.120 nan 0.000 0.245 384 V C 2.201 178.266 176.094 -0.049 0.000 1.044 384 V CA 3.691 65.955 62.300 -0.060 0.000 1.036 384 V CB -0.254 31.493 31.823 -0.126 0.000 0.664 384 V HN -0.586 7.476 8.190 -0.062 0.091 0.453 385 L N -1.101 120.086 121.223 -0.060 0.000 2.187 385 L HA -0.413 nan 4.340 nan 0.000 0.213 385 L C 2.058 178.918 176.870 -0.018 0.000 1.100 385 L CA 3.036 57.849 54.840 -0.045 0.000 0.765 385 L CB -1.093 40.939 42.059 -0.045 0.000 0.904 385 L HN 0.338 8.523 8.230 -0.075 0.000 0.437 386 A N -1.223 121.590 122.820 -0.011 0.000 2.076 386 A HA -0.224 nan 4.320 nan 0.000 0.220 386 A C 1.321 178.909 177.584 0.007 0.000 1.160 386 A CA 2.308 54.345 52.037 0.000 0.000 0.653 386 A CB -0.727 18.274 19.000 0.002 0.000 0.801 386 A HN -0.392 7.615 8.150 -0.017 0.134 0.455 387 G N -2.802 106.005 108.800 0.012 0.000 3.233 387 G HA2 0.228 nan 3.960 nan 0.000 0.234 387 G HA3 0.228 nan 3.960 nan 0.000 0.234 387 G C 0.711 175.634 174.900 0.038 0.000 1.137 387 G CA -1.071 44.043 45.100 0.024 0.000 0.763 387 G HN -0.428 7.710 8.290 0.007 0.156 0.549 388 L N 0.276 121.520 121.223 0.035 0.000 2.082 388 L HA -0.374 nan 4.340 nan 0.000 0.223 388 L C -0.218 176.697 176.870 0.074 0.000 1.086 388 L CA 2.059 56.932 54.840 0.055 0.000 0.793 388 L CB -0.246 41.817 42.059 0.008 0.000 0.896 388 L HN -0.449 7.638 8.230 0.017 0.154 0.441 389 K N 0.000 120.427 120.400 0.045 0.000 2.780 389 K HA 0.000 nan 4.320 nan 0.000 0.191 389 K CA 0.000 56.312 56.287 0.042 0.000 0.838 389 K CB 0.000 32.519 32.500 0.031 0.000 1.064 389 K HN 0.000 8.270 8.250 0.033 0.000 0.543