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 2fe8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEVKTIKVFT TVDNTNLHTQ LVDMSMTYGQ QFGPTYLDGA DVTKIKPHVN DATA SEQUENCE HEGKTFFVLP SDDTLRSEAF EYYHTLDESF LGRYMSALNH TKKWKFPQVG DATA SEQUENCE GLTSIKWADN NCYLSSVLLA LQQLEVKFNA PALQEAYYRA RAGDAANFCA DATA SEQUENCE LILAYSNKTV GELGDVRETM THLLQHANLE SAKRVLNVVC KHCGQKTTTL DATA SEQUENCE TGVEAVMYMG TLSYDNLKTG VSIPCVCGRD ATQYLVQQES SFVMMSAPPA DATA SEQUENCE EYKLQQGTFL CANEYTGNYQ CGHYTHITAK ETLYRIDGAH LTKMSEYKGP DATA SEQUENCE VTDVFYKETS YTT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 E N 0.732 120.920 120.200 -0.020 0.000 2.369 2 E HA 0.748 5.099 4.350 0.002 0.000 0.270 2 E C -1.668 174.917 176.600 -0.025 0.000 0.909 2 E CA -1.094 55.294 56.400 -0.020 0.000 0.775 2 E CB 3.234 32.923 29.700 -0.019 0.000 1.270 2 E HN 0.356 nan 8.360 nan 0.000 0.445 3 V N 2.050 121.949 119.914 -0.025 0.000 2.524 3 V HA 0.269 4.390 4.120 0.002 0.000 0.297 3 V C -0.871 175.205 176.094 -0.030 0.000 1.035 3 V CA -0.889 61.392 62.300 -0.032 0.000 0.867 3 V CB 1.534 33.338 31.823 -0.032 0.000 1.004 3 V HN 0.531 nan 8.190 nan 0.000 0.426 4 K N 3.103 123.483 120.400 -0.035 0.000 2.185 4 K HA 0.757 5.078 4.320 0.002 0.000 0.269 4 K C -0.081 176.497 176.600 -0.037 0.000 0.987 4 K CA -0.446 55.823 56.287 -0.030 0.000 0.865 4 K CB 1.895 34.378 32.500 -0.029 0.000 1.090 4 K HN 0.839 nan 8.250 nan 0.000 0.450 5 T N -0.103 114.434 114.554 -0.027 0.000 2.903 5 T HA 0.720 5.071 4.350 0.002 0.000 0.299 5 T C -0.257 174.438 174.700 -0.009 0.000 1.093 5 T CA -1.003 61.079 62.100 -0.030 0.000 1.002 5 T CB 0.861 69.711 68.868 -0.031 0.000 1.127 5 T HN 0.584 nan 8.240 nan 0.000 0.488 6 I N -1.541 119.029 120.570 0.000 0.000 3.002 6 I HA 0.732 4.903 4.170 0.002 0.000 0.310 6 I C -0.975 175.158 176.117 0.026 0.000 1.087 6 I CA -1.470 59.849 61.300 0.031 0.000 1.017 6 I CB 2.298 40.344 38.000 0.076 0.000 1.226 6 I HN 0.499 nan 8.210 nan 0.000 0.443 7 K N 2.966 123.376 120.400 0.016 0.000 2.182 7 K HA 0.703 5.025 4.320 0.002 0.000 0.262 7 K C -0.751 175.823 176.600 -0.044 0.000 0.957 7 K CA -0.737 55.521 56.287 -0.047 0.000 0.842 7 K CB 2.435 34.870 32.500 -0.109 0.000 1.099 7 K HN 0.615 nan 8.250 nan 0.000 0.438 8 V N -0.745 119.128 119.914 -0.068 0.000 3.158 8 V HA 0.662 4.783 4.120 0.002 0.000 0.311 8 V C -1.200 174.762 176.094 -0.220 0.000 1.181 8 V CA -1.087 61.244 62.300 0.051 0.000 1.054 8 V CB 1.307 33.336 31.823 0.344 0.000 1.085 8 V HN 0.527 nan 8.190 nan 0.000 0.446 9 F N 0.617 120.697 119.950 0.218 0.000 2.495 9 F HA 0.793 5.321 4.527 0.002 0.000 0.327 9 F C 0.670 176.521 175.800 0.086 0.000 1.103 9 F CA -0.138 57.919 58.000 0.095 0.000 0.949 9 F CB 2.320 41.337 39.000 0.028 0.000 1.142 9 F HN 0.871 nan 8.300 nan 0.000 0.457 10 T N -1.245 113.391 114.554 0.137 0.000 2.932 10 T HA 0.804 5.155 4.350 0.002 0.000 0.289 10 T C -0.547 174.151 174.700 -0.003 0.000 1.039 10 T CA -0.720 61.375 62.100 -0.008 0.000 1.024 10 T CB 2.045 70.746 68.868 -0.279 0.000 1.090 10 T HN 0.692 nan 8.240 nan 0.000 0.496 11 T N -0.464 113.995 114.554 -0.159 0.000 2.802 11 T HA 0.490 4.842 4.350 0.002 0.000 0.311 11 T C 0.215 174.626 174.700 -0.481 0.000 1.405 11 T CA -0.028 61.900 62.100 -0.287 0.000 1.016 11 T CB 1.480 70.071 68.868 -0.461 0.000 1.352 11 T HN 1.189 nan 8.240 nan 0.000 0.498 12 V N -0.092 119.619 119.914 -0.338 0.000 3.548 12 V HA 0.418 4.539 4.120 0.002 0.000 0.279 12 V C 0.732 176.758 176.094 -0.113 0.000 1.446 12 V CA 1.037 63.248 62.300 -0.148 0.000 1.023 12 V CB 0.408 32.304 31.823 0.121 0.000 0.820 12 V HN 0.815 nan 8.190 nan 0.000 0.438 13 D N -1.676 118.467 120.400 -0.428 0.000 2.520 13 D HA 0.174 4.815 4.640 0.002 0.000 0.223 13 D C 0.952 176.881 176.300 -0.618 0.000 1.186 13 D CA 0.232 53.737 54.000 -0.824 0.000 0.821 13 D CB -0.333 39.813 40.800 -1.090 0.000 1.072 13 D HN 0.227 nan 8.370 nan 0.000 0.518 14 N N -1.017 117.435 118.700 -0.413 0.000 2.778 14 N HA -0.180 4.561 4.740 0.002 0.000 0.249 14 N C 0.327 175.724 175.510 -0.189 0.000 1.069 14 N CA 1.664 54.603 53.050 -0.184 0.000 0.831 14 N CB -1.390 37.181 38.487 0.141 0.000 1.142 14 N HN 0.406 nan 8.380 nan 0.000 0.573 15 T N -1.523 112.874 114.554 -0.261 0.000 3.138 15 T HA 0.193 4.544 4.350 0.002 0.000 0.245 15 T C 0.251 174.825 174.700 -0.209 0.000 0.982 15 T CA -0.077 61.904 62.100 -0.198 0.000 1.134 15 T CB 0.238 69.002 68.868 -0.173 0.000 1.032 15 T HN 0.131 nan 8.240 nan 0.000 0.442 16 N N 2.698 121.260 118.700 -0.232 0.000 2.414 16 N HA 0.388 5.130 4.740 0.002 0.000 0.256 16 N C -1.049 174.220 175.510 -0.403 0.000 1.029 16 N CA 0.072 52.962 53.050 -0.265 0.000 0.948 16 N CB 1.090 39.478 38.487 -0.164 0.000 1.102 16 N HN 0.348 nan 8.380 nan 0.000 0.496 17 L N 2.839 123.801 121.223 -0.435 0.000 2.325 17 L HA 0.416 4.758 4.340 0.002 0.000 0.278 17 L C 0.009 176.603 176.870 -0.459 0.000 1.023 17 L CA -0.798 53.834 54.840 -0.346 0.000 0.811 17 L CB 1.329 43.237 42.059 -0.252 0.000 1.249 17 L HN 0.332 nan 8.230 nan 0.000 0.431 18 H N 1.106 120.255 119.070 0.133 0.000 2.646 18 H HA 0.249 4.807 4.556 0.002 0.000 0.328 18 H C -0.588 174.789 175.328 0.080 0.000 0.998 18 H CA -0.627 55.472 56.048 0.086 0.000 1.225 18 H CB 1.752 31.500 29.762 -0.022 0.000 1.457 18 H HN 0.507 nan 8.280 nan 0.000 0.505 19 T N 4.731 119.358 114.554 0.122 0.000 2.916 19 T HA 0.128 4.479 4.350 0.002 0.000 0.303 19 T C 0.440 175.096 174.700 -0.073 0.000 1.025 19 T CA -0.321 61.689 62.100 -0.150 0.000 1.142 19 T CB 0.530 69.323 68.868 -0.125 0.000 0.947 19 T HN 0.389 nan 8.240 nan 0.000 0.544 20 Q N 1.945 121.683 119.800 -0.105 0.000 2.305 20 Q HA 0.429 4.770 4.340 0.002 0.000 0.271 20 Q C -1.172 174.859 176.000 0.052 0.000 1.046 20 Q CA -0.916 54.907 55.803 0.033 0.000 0.798 20 Q CB 2.642 31.455 28.738 0.126 0.000 1.286 20 Q HN 0.479 nan 8.270 nan 0.000 0.435 21 L N 3.222 124.480 121.223 0.058 0.000 2.276 21 L HA 0.519 4.860 4.340 0.002 0.000 0.286 21 L C -0.674 176.214 176.870 0.030 0.000 1.061 21 L CA -0.576 54.279 54.840 0.025 0.000 0.807 21 L CB 1.250 43.312 42.059 0.004 0.000 1.177 21 L HN 0.462 nan 8.230 nan 0.000 0.429 22 V N 2.190 122.097 119.914 -0.012 0.000 2.555 22 V HA 0.540 4.662 4.120 0.002 0.000 0.302 22 V C -0.430 175.572 176.094 -0.153 0.000 1.038 22 V CA -0.818 61.405 62.300 -0.129 0.000 0.887 22 V CB 1.699 33.395 31.823 -0.211 0.000 0.991 22 V HN 0.793 nan 8.190 nan 0.000 0.434 23 D N 5.163 125.445 120.400 -0.196 0.000 2.343 23 D HA 0.188 4.829 4.640 0.002 0.000 0.255 23 D C 1.152 177.335 176.300 -0.195 0.000 1.187 23 D CA -0.290 53.614 54.000 -0.161 0.000 0.875 23 D CB 1.545 42.256 40.800 -0.148 0.000 1.136 23 D HN 0.624 nan 8.370 nan 0.000 0.469 24 M N 2.419 121.936 119.600 -0.138 0.000 2.358 24 M HA -0.149 4.332 4.480 0.002 0.000 0.264 24 M C 1.831 178.054 176.300 -0.129 0.000 1.064 24 M CA 0.817 56.040 55.300 -0.129 0.000 1.093 24 M CB -0.829 31.726 32.600 -0.075 0.000 1.401 24 M HN 0.395 nan 8.290 nan 0.000 0.440 25 S N -1.329 114.299 115.700 -0.120 0.000 2.558 25 S HA 0.209 4.680 4.470 0.002 0.000 0.217 25 S C 0.754 175.280 174.600 -0.124 0.000 0.975 25 S CA -0.235 57.903 58.200 -0.103 0.000 0.912 25 S CB 0.042 63.194 63.200 -0.080 0.000 0.776 25 S HN 0.351 nan 8.310 nan 0.000 0.526 26 M N 2.182 121.676 119.600 -0.176 0.000 2.644 26 M HA 0.400 4.881 4.480 0.002 0.000 0.316 26 M C 0.187 176.326 176.300 -0.269 0.000 1.200 26 M CA -0.704 54.480 55.300 -0.193 0.000 0.944 26 M CB 2.153 34.633 32.600 -0.201 0.000 1.691 26 M HN 0.197 nan 8.290 nan 0.000 0.471 27 T N -1.976 112.445 114.554 -0.222 0.000 2.828 27 T HA 0.218 4.569 4.350 0.002 0.000 0.290 27 T C 0.698 175.189 174.700 -0.348 0.000 1.019 27 T CA -0.122 61.836 62.100 -0.236 0.000 1.031 27 T CB 0.466 69.268 68.868 -0.110 0.000 1.001 27 T HN 0.548 nan 8.240 nan 0.000 0.531 28 Y N 0.989 121.150 120.300 -0.231 0.000 2.224 28 Y HA 0.039 4.590 4.550 0.002 0.000 0.289 28 Y C 2.841 178.580 175.900 -0.267 0.000 1.146 28 Y CA 1.485 59.374 58.100 -0.353 0.000 1.182 28 Y CB -0.764 37.539 38.460 -0.261 0.000 0.983 28 Y HN 0.902 nan 8.280 nan 0.000 0.524 29 G N -0.502 108.288 108.800 -0.016 0.000 2.440 29 G HA2 -0.267 3.694 3.960 0.002 0.000 0.218 29 G HA3 -0.267 3.694 3.960 0.002 0.000 0.218 29 G C 1.395 176.266 174.900 -0.048 0.000 1.154 29 G CA 0.845 45.937 45.100 -0.013 0.000 0.767 29 G HN 0.397 nan 8.290 nan 0.000 0.552 30 Q N -0.374 119.367 119.800 -0.099 0.000 2.291 30 Q HA -0.074 4.268 4.340 0.002 0.000 0.206 30 Q C 2.550 178.476 176.000 -0.124 0.000 0.976 30 Q CA 1.129 56.873 55.803 -0.099 0.000 0.875 30 Q CB -0.005 28.664 28.738 -0.115 0.000 0.927 30 Q HN 0.629 nan 8.270 nan 0.000 0.450 31 Q N -1.657 118.007 119.800 -0.227 0.000 2.394 31 Q HA 0.068 4.409 4.340 0.002 0.000 0.218 31 Q C 0.595 176.553 176.000 -0.070 0.000 0.907 31 Q CA 0.485 56.108 55.803 -0.300 0.000 0.919 31 Q CB 0.648 28.979 28.738 -0.678 0.000 1.051 31 Q HN 0.293 nan 8.270 nan 0.000 0.538 32 F N -0.746 119.207 119.950 0.005 0.000 2.831 32 F HA 0.422 4.950 4.527 0.002 0.000 0.334 32 F C 1.096 176.908 175.800 0.021 0.000 1.071 32 F CA 0.351 58.360 58.000 0.015 0.000 1.172 32 F CB 0.609 39.626 39.000 0.027 0.000 1.054 32 F HN 0.088 nan 8.300 nan 0.000 0.572 33 G N 0.643 109.551 108.800 0.180 0.000 2.587 33 G HA2 -0.167 3.794 3.960 0.002 0.000 0.212 33 G HA3 -0.167 3.794 3.960 0.002 0.000 0.212 33 G C -2.854 172.112 174.900 0.109 0.000 1.327 33 G CA -1.312 43.857 45.100 0.115 0.000 0.898 33 G HN -0.067 nan 8.290 nan 0.000 0.551 34 P HA 0.328 nan 4.420 nan 0.000 0.261 34 P C -0.092 177.212 177.300 0.008 0.000 1.183 34 P CA 0.867 63.972 63.100 0.009 0.000 0.761 34 P CB 0.586 32.350 31.700 0.106 0.000 0.785 35 T N 3.371 117.784 114.554 -0.234 0.000 2.912 35 T HA 0.559 4.910 4.350 0.002 0.000 0.299 35 T C -1.022 173.424 174.700 -0.423 0.000 1.052 35 T CA -0.350 61.683 62.100 -0.111 0.000 0.996 35 T CB 0.855 69.728 68.868 0.009 0.000 1.070 35 T HN 0.115 nan 8.240 nan 0.000 0.465 36 Y N 1.127 121.504 120.300 0.129 0.000 2.512 36 Y HA 0.727 5.278 4.550 0.002 0.000 0.348 36 Y C -0.719 175.201 175.900 0.033 0.000 0.990 36 Y CA -1.341 56.788 58.100 0.048 0.000 1.033 36 Y CB 1.771 40.220 38.460 -0.018 0.000 1.259 36 Y HN 0.443 nan 8.280 nan 0.000 0.461 37 L N 3.337 124.577 121.223 0.028 0.000 2.342 37 L HA 0.474 4.815 4.340 0.002 0.000 0.276 37 L C -0.255 176.519 176.870 -0.161 0.000 0.997 37 L CA -0.313 54.387 54.840 -0.233 0.000 0.838 37 L CB 1.021 42.827 42.059 -0.422 0.000 1.224 37 L HN 0.780 nan 8.230 nan 0.000 0.416 38 D N 4.095 124.398 120.400 -0.162 0.000 2.751 38 D HA -0.187 4.454 4.640 0.002 0.000 0.233 38 D C 1.124 177.323 176.300 -0.168 0.000 1.149 38 D CA 1.965 55.872 54.000 -0.155 0.000 0.682 38 D CB -0.913 39.809 40.800 -0.130 0.000 1.068 38 D HN 1.305 nan 8.370 nan 0.000 0.429 39 G N -1.950 106.740 108.800 -0.185 0.000 2.268 39 G HA2 -0.091 3.870 3.960 0.002 0.000 0.240 39 G HA3 -0.091 3.870 3.960 0.002 0.000 0.240 39 G C 0.516 175.383 174.900 -0.054 0.000 1.010 39 G CA 0.623 45.598 45.100 -0.208 0.000 0.618 39 G HN 1.480 nan 8.290 nan 0.000 0.516 40 A N 0.663 123.469 122.820 -0.022 0.000 2.362 40 A HA 0.528 4.849 4.320 0.002 0.000 0.276 40 A C 0.171 177.782 177.584 0.045 0.000 1.153 40 A CA 0.393 52.431 52.037 0.002 0.000 0.813 40 A CB 0.485 19.468 19.000 -0.030 0.000 1.081 40 A HN 0.373 nan 8.150 nan 0.000 0.507 41 D N 2.614 123.028 120.400 0.023 0.000 2.363 41 D HA 0.143 4.784 4.640 0.002 0.000 0.263 41 D C 0.857 177.061 176.300 -0.161 0.000 1.258 41 D CA 0.283 54.162 54.000 -0.203 0.000 0.907 41 D CB 0.763 41.477 40.800 -0.144 0.000 1.107 41 D HN 0.426 nan 8.370 nan 0.000 0.495 42 V N 1.444 121.242 119.914 -0.192 0.000 3.121 42 V HA 0.121 4.243 4.120 0.002 0.000 0.344 42 V C 1.618 177.709 176.094 -0.005 0.000 1.390 42 V CA -0.188 62.078 62.300 -0.057 0.000 1.177 42 V CB -0.155 31.641 31.823 -0.046 0.000 1.163 42 V HN 0.369 nan 8.190 nan 0.000 0.484 43 T N 1.042 115.532 114.554 -0.106 0.000 2.665 43 T HA -0.190 4.161 4.350 0.002 0.000 0.268 43 T C 1.575 176.279 174.700 0.007 0.000 1.035 43 T CA 2.276 64.345 62.100 -0.051 0.000 1.151 43 T CB -0.249 68.552 68.868 -0.111 0.000 0.862 43 T HN 0.582 nan 8.240 nan 0.000 0.438 44 K N 1.051 121.451 120.400 0.000 0.000 2.505 44 K HA 0.238 4.559 4.320 0.002 0.000 0.192 44 K C 0.677 177.295 176.600 0.030 0.000 1.025 44 K CA 0.040 56.332 56.287 0.008 0.000 1.086 44 K CB -0.163 32.339 32.500 0.003 0.000 0.840 44 K HN 0.573 nan 8.250 nan 0.000 0.514 45 I N -1.532 119.083 120.570 0.075 0.000 2.750 45 I HA 0.306 4.477 4.170 0.002 0.000 0.308 45 I C -0.785 175.358 176.117 0.043 0.000 1.016 45 I CA -1.186 60.172 61.300 0.097 0.000 1.098 45 I CB 1.525 39.624 38.000 0.164 0.000 1.279 45 I HN -0.158 nan 8.210 nan 0.000 0.454 46 K N 3.155 123.553 120.400 -0.004 0.000 2.098 46 K HA 0.579 4.900 4.320 0.002 0.000 0.261 46 K C -2.726 173.809 176.600 -0.108 0.000 0.987 46 K CA -1.779 54.409 56.287 -0.165 0.000 0.916 46 K CB 0.222 32.651 32.500 -0.118 0.000 1.039 46 K HN 0.311 nan 8.250 nan 0.000 0.455 47 P HA -0.079 nan 4.420 nan 0.000 0.264 47 P C -0.955 176.406 177.300 0.102 0.000 1.179 47 P CA 0.523 63.570 63.100 -0.088 0.000 0.763 47 P CB 0.244 31.793 31.700 -0.251 0.000 0.806 48 H N -0.009 118.927 119.070 -0.223 0.000 2.533 48 H HA 0.181 4.738 4.556 0.002 0.000 0.343 48 H C 1.129 176.354 175.328 -0.172 0.000 1.160 48 H CA -1.269 54.576 56.048 -0.338 0.000 1.218 48 H CB 1.305 30.677 29.762 -0.650 0.000 1.566 48 H HN 0.065 nan 8.280 nan 0.000 0.522 49 V N 1.327 121.261 119.914 0.034 0.000 2.594 49 V HA -0.243 3.879 4.120 0.002 0.000 0.253 49 V C 1.737 177.886 176.094 0.092 0.000 1.069 49 V CA 1.836 64.168 62.300 0.052 0.000 1.082 49 V CB -0.507 31.330 31.823 0.023 0.000 0.680 49 V HN 0.690 nan 8.190 nan 0.000 0.469 50 N N -0.549 118.201 118.700 0.084 0.000 2.521 50 N HA -0.071 4.670 4.740 0.002 0.000 0.188 50 N C 1.534 177.207 175.510 0.273 0.000 1.146 50 N CA 0.611 53.745 53.050 0.139 0.000 0.893 50 N CB -0.372 38.188 38.487 0.121 0.000 0.975 50 N HN 0.657 nan 8.380 nan 0.000 0.451 51 H N -1.064 118.146 119.070 0.235 0.000 2.551 51 H HA 0.077 4.634 4.556 0.002 0.000 0.266 51 H C 0.025 175.533 175.328 0.301 0.000 0.964 51 H CA -0.246 55.989 56.048 0.312 0.000 1.180 51 H CB 0.348 30.397 29.762 0.478 0.000 1.408 51 H HN 0.328 nan 8.280 nan 0.000 0.563 52 E N 0.596 120.991 120.200 0.325 0.000 2.558 52 E HA -0.056 4.295 4.350 0.002 0.000 0.255 52 E C 0.862 177.595 176.600 0.222 0.000 0.968 52 E CA 0.688 57.224 56.400 0.227 0.000 0.939 52 E CB 0.214 30.004 29.700 0.150 0.000 0.921 52 E HN 0.626 nan 8.360 nan 0.000 0.477 53 G N 3.931 112.864 108.800 0.220 0.000 2.179 53 G HA2 -0.316 3.646 3.960 0.002 0.000 0.260 53 G HA3 -0.316 3.646 3.960 0.002 0.000 0.260 53 G C 0.156 175.273 174.900 0.362 0.000 0.977 53 G CA 0.523 45.803 45.100 0.300 0.000 0.641 53 G HN 0.526 nan 8.290 nan 0.000 0.533 54 K N 0.515 121.091 120.400 0.293 0.000 2.126 54 K HA 0.500 4.821 4.320 0.002 0.000 0.257 54 K C -0.083 176.626 176.600 0.181 0.000 1.007 54 K CA 0.058 56.423 56.287 0.129 0.000 0.928 54 K CB 0.673 33.109 32.500 -0.106 0.000 1.013 54 K HN 0.088 nan 8.250 nan 0.000 0.473 55 T N 2.297 116.836 114.554 -0.024 0.000 2.767 55 T HA 0.414 4.765 4.350 0.002 0.000 0.284 55 T C -0.734 173.873 174.700 -0.156 0.000 0.973 55 T CA -0.407 61.726 62.100 0.055 0.000 0.996 55 T CB 0.078 68.958 68.868 0.019 0.000 0.927 55 T HN 0.218 nan 8.240 nan 0.000 0.456 56 F N 1.832 121.810 119.950 0.046 0.000 2.508 56 F HA 0.600 5.128 4.527 0.002 0.000 0.325 56 F C -0.122 175.718 175.800 0.066 0.000 1.090 56 F CA -1.227 56.796 58.000 0.039 0.000 0.945 56 F CB 1.265 40.225 39.000 -0.067 0.000 1.156 56 F HN 0.425 nan 8.300 nan 0.000 0.463 57 F N 2.173 122.235 119.950 0.185 0.000 2.394 57 F HA 0.622 5.151 4.527 0.002 0.000 0.340 57 F C 0.070 176.014 175.800 0.240 0.000 1.105 57 F CA -0.519 57.580 58.000 0.165 0.000 1.124 57 F CB 1.387 40.449 39.000 0.104 0.000 1.145 57 F HN 0.161 nan 8.300 nan 0.000 0.505 58 V N 4.669 124.722 119.914 0.231 0.000 3.167 58 V HA 0.547 4.668 4.120 0.002 0.000 0.310 58 V C -0.942 175.271 176.094 0.198 0.000 1.207 58 V CA -0.999 61.427 62.300 0.210 0.000 1.059 58 V CB 2.514 34.351 31.823 0.024 0.000 1.079 58 V HN 0.514 nan 8.190 nan 0.000 0.446 59 L N 4.081 125.415 121.223 0.184 0.000 2.375 59 L HA 0.480 4.822 4.340 0.002 0.000 0.271 59 L C -2.155 174.777 176.870 0.103 0.000 1.107 59 L CA -1.708 53.226 54.840 0.157 0.000 0.806 59 L CB 1.369 43.520 42.059 0.152 0.000 1.146 59 L HN 0.508 nan 8.230 nan 0.000 0.447 60 P HA 0.022 nan 4.420 nan 0.000 0.268 60 P C 0.088 177.419 177.300 0.053 0.000 1.282 60 P CA -0.073 63.072 63.100 0.075 0.000 0.880 60 P CB 0.677 32.444 31.700 0.111 0.000 0.971 61 S N 1.449 117.165 115.700 0.027 0.000 2.559 61 S HA 0.171 4.642 4.470 0.002 0.000 0.226 61 S C 0.218 174.820 174.600 0.004 0.000 1.000 61 S CA -0.382 57.833 58.200 0.024 0.000 0.948 61 S CB -0.217 63.005 63.200 0.037 0.000 0.870 61 S HN 0.447 nan 8.310 nan 0.000 0.497 62 D N -0.450 119.941 120.400 -0.016 0.000 2.610 62 D HA 0.399 5.041 4.640 0.002 0.000 0.271 62 D C -0.156 176.129 176.300 -0.025 0.000 1.174 62 D CA -0.670 53.314 54.000 -0.026 0.000 0.949 62 D CB 0.137 40.907 40.800 -0.050 0.000 1.430 62 D HN -0.241 nan 8.370 nan 0.000 0.467 63 D N -0.322 120.064 120.400 -0.023 0.000 2.116 63 D HA -0.140 4.501 4.640 0.002 0.000 0.193 63 D C 1.709 178.004 176.300 -0.008 0.000 0.998 63 D CA 2.086 56.079 54.000 -0.012 0.000 0.836 63 D CB -0.538 40.257 40.800 -0.010 0.000 0.951 63 D HN 0.528 nan 8.370 nan 0.000 0.449 64 T N 1.076 115.608 114.554 -0.037 0.000 2.708 64 T HA -0.072 4.280 4.350 0.002 0.000 0.266 64 T C 2.229 176.914 174.700 -0.026 0.000 1.037 64 T CA 0.633 62.712 62.100 -0.036 0.000 1.146 64 T CB -0.290 68.518 68.868 -0.100 0.000 0.865 64 T HN 0.124 nan 8.240 nan 0.000 0.435 65 L N 0.210 121.389 121.223 -0.073 0.000 2.093 65 L HA -0.021 4.320 4.340 0.002 0.000 0.208 65 L C 2.883 179.793 176.870 0.067 0.000 1.085 65 L CA 1.218 56.046 54.840 -0.020 0.000 0.755 65 L CB -0.474 41.552 42.059 -0.055 0.000 0.904 65 L HN 0.142 nan 8.230 nan 0.000 0.435 66 R N -0.525 120.010 120.500 0.059 0.000 2.096 66 R HA -0.101 4.240 4.340 0.002 0.000 0.235 66 R C 2.540 178.934 176.300 0.156 0.000 1.127 66 R CA 1.488 57.646 56.100 0.097 0.000 0.968 66 R CB -0.291 30.036 30.300 0.045 0.000 0.861 66 R HN 0.254 nan 8.270 nan 0.000 0.440 67 S N 0.850 116.626 115.700 0.128 0.000 2.356 67 S HA -0.145 4.326 4.470 0.002 0.000 0.223 67 S C 1.712 176.444 174.600 0.219 0.000 1.032 67 S CA 1.262 59.572 58.200 0.184 0.000 1.005 67 S CB -0.096 63.177 63.200 0.122 0.000 0.867 67 S HN 0.365 nan 8.310 nan 0.000 0.449 68 E N 1.181 121.477 120.200 0.160 0.000 2.077 68 E HA -0.105 4.246 4.350 0.002 0.000 0.193 68 E C 2.318 179.036 176.600 0.197 0.000 0.989 68 E CA 1.062 57.548 56.400 0.143 0.000 0.800 68 E CB -0.242 29.520 29.700 0.104 0.000 0.746 68 E HN 0.502 nan 8.360 nan 0.000 0.452 69 A N 0.830 123.809 122.820 0.265 0.000 1.898 69 A HA -0.174 4.147 4.320 0.002 0.000 0.216 69 A C 1.973 179.833 177.584 0.461 0.000 1.181 69 A CA 0.993 53.290 52.037 0.434 0.000 0.620 69 A CB -0.664 18.591 19.000 0.425 0.000 0.819 69 A HN 0.337 nan 8.150 nan 0.000 0.442 70 F N 1.259 121.338 119.950 0.215 0.000 2.095 70 F HA -0.156 4.372 4.527 0.002 0.000 0.298 70 F C 2.128 178.049 175.800 0.201 0.000 1.104 70 F CA 2.142 60.244 58.000 0.170 0.000 1.232 70 F CB -0.208 38.848 39.000 0.094 0.000 0.987 70 F HN 0.238 nan 8.300 nan 0.000 0.475 71 E N -1.127 119.085 120.200 0.019 0.000 2.204 71 E HA -0.214 4.137 4.350 0.002 0.000 0.194 71 E C 1.957 178.601 176.600 0.074 0.000 0.989 71 E CA 1.024 57.389 56.400 -0.058 0.000 0.824 71 E CB -0.728 28.999 29.700 0.045 0.000 0.756 71 E HN 0.592 nan 8.360 nan 0.000 0.477 72 Y N -0.346 119.903 120.300 -0.085 0.000 2.230 72 Y HA -0.123 4.428 4.550 0.002 0.000 0.294 72 Y C 1.553 177.229 175.900 -0.373 0.000 1.120 72 Y CA 1.273 59.205 58.100 -0.280 0.000 1.129 72 Y CB -0.176 38.023 38.460 -0.435 0.000 1.040 72 Y HN -0.052 nan 8.280 nan 0.000 0.519 73 Y N -1.490 118.837 120.300 0.046 0.000 2.500 73 Y HA 0.120 4.671 4.550 0.002 0.000 0.270 73 Y C 0.547 176.419 175.900 -0.046 0.000 1.134 73 Y CA 0.897 58.952 58.100 -0.075 0.000 1.293 73 Y CB -0.266 38.148 38.460 -0.076 0.000 1.063 73 Y HN 0.198 nan 8.280 nan 0.000 0.534 74 H N -0.069 118.955 119.070 -0.076 0.000 2.862 74 H HA -0.185 4.372 4.556 0.002 0.000 0.290 74 H C 0.055 175.391 175.328 0.014 0.000 1.211 74 H CA 0.670 56.619 56.048 -0.165 0.000 1.140 74 H CB -1.161 28.524 29.762 -0.128 0.000 1.341 74 H HN 0.259 nan 8.280 nan 0.000 0.392 75 T N -0.421 114.239 114.554 0.177 0.000 2.900 75 T HA 0.545 4.896 4.350 0.002 0.000 0.303 75 T C 0.440 175.264 174.700 0.207 0.000 1.142 75 T CA -0.763 61.403 62.100 0.111 0.000 1.007 75 T CB 1.659 70.387 68.868 -0.234 0.000 1.156 75 T HN 0.225 nan 8.240 nan 0.000 0.490 76 L N 1.611 122.927 121.223 0.156 0.000 2.906 76 L HA 0.374 4.715 4.340 0.002 0.000 0.255 76 L C 0.425 177.342 176.870 0.077 0.000 1.166 76 L CA -0.312 54.597 54.840 0.115 0.000 0.977 76 L CB 0.506 42.586 42.059 0.035 0.000 1.313 76 L HN 0.574 nan 8.230 nan 0.000 0.549 77 D N 1.708 122.151 120.400 0.070 0.000 2.349 77 D HA -0.055 4.586 4.640 0.002 0.000 0.266 77 D C 1.094 177.465 176.300 0.119 0.000 1.293 77 D CA 0.406 54.460 54.000 0.090 0.000 0.926 77 D CB 0.826 41.691 40.800 0.108 0.000 1.090 77 D HN 0.271 nan 8.370 nan 0.000 0.502 78 E N 1.586 121.842 120.200 0.092 0.000 2.209 78 E HA -0.192 4.159 4.350 0.002 0.000 0.196 78 E C 1.578 178.235 176.600 0.096 0.000 0.993 78 E CA 1.222 57.677 56.400 0.092 0.000 0.819 78 E CB 0.011 29.752 29.700 0.068 0.000 0.745 78 E HN 0.549 nan 8.360 nan 0.000 0.477 79 S N -0.020 115.736 115.700 0.094 0.000 2.558 79 S HA -0.044 4.427 4.470 0.002 0.000 0.217 79 S C 1.606 176.240 174.600 0.057 0.000 0.975 79 S CA -0.293 57.949 58.200 0.070 0.000 0.912 79 S CB -0.276 62.959 63.200 0.057 0.000 0.776 79 S HN 0.241 nan 8.310 nan 0.000 0.526 80 F N 2.947 122.856 119.950 -0.067 0.000 2.043 80 F HA -0.094 4.435 4.527 0.002 0.000 0.297 80 F C 2.042 177.739 175.800 -0.172 0.000 1.121 80 F CA 1.500 59.408 58.000 -0.152 0.000 1.199 80 F CB -0.471 38.399 39.000 -0.217 0.000 0.968 80 F HN 0.142 nan 8.300 nan 0.000 0.478 81 L N 0.300 121.446 121.223 -0.129 0.000 2.042 81 L HA -0.205 4.136 4.340 0.002 0.000 0.210 81 L C 2.723 179.447 176.870 -0.244 0.000 1.076 81 L CA 2.076 56.796 54.840 -0.201 0.000 0.749 81 L CB -2.312 39.739 42.059 -0.012 0.000 0.893 81 L HN 0.428 nan 8.230 nan 0.000 0.432 82 G N -0.661 108.065 108.800 -0.124 0.000 2.418 82 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 82 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 82 G C 1.832 176.632 174.900 -0.166 0.000 1.158 82 G CA 0.432 45.479 45.100 -0.088 0.000 0.771 82 G HN 0.319 nan 8.290 nan 0.000 0.545 83 R N -1.203 119.185 120.500 -0.188 0.000 2.092 83 R HA -0.033 4.308 4.340 0.002 0.000 0.231 83 R C 2.310 178.445 176.300 -0.276 0.000 1.119 83 R CA 1.123 57.107 56.100 -0.193 0.000 0.970 83 R CB -0.489 29.712 30.300 -0.166 0.000 0.864 83 R HN 0.478 nan 8.270 nan 0.000 0.440 84 Y N 1.250 121.187 120.300 -0.605 0.000 2.114 84 Y HA -0.185 4.367 4.550 0.002 0.000 0.284 84 Y C 2.103 177.712 175.900 -0.486 0.000 1.143 84 Y CA 1.399 59.107 58.100 -0.654 0.000 1.135 84 Y CB -0.209 37.675 38.460 -0.960 0.000 0.980 84 Y HN -0.116 nan 8.280 nan 0.000 0.499 85 M N -0.340 118.808 119.600 -0.753 0.000 2.159 85 M HA -0.190 4.291 4.480 0.002 0.000 0.263 85 M C 2.274 178.275 176.300 -0.499 0.000 1.063 85 M CA 1.586 56.367 55.300 -0.864 0.000 1.110 85 M CB -1.388 30.450 32.600 -1.271 0.000 1.374 85 M HN 0.252 nan 8.290 nan 0.000 0.411 86 S N 0.756 116.276 115.700 -0.299 0.000 2.368 86 S HA -0.052 4.419 4.470 0.002 0.000 0.225 86 S C 2.074 176.624 174.600 -0.082 0.000 1.030 86 S CA 1.306 59.430 58.200 -0.127 0.000 0.999 86 S CB -0.280 62.892 63.200 -0.046 0.000 0.844 86 S HN 0.573 nan 8.310 nan 0.000 0.459 87 A N 1.288 124.016 122.820 -0.152 0.000 1.873 87 A HA -0.009 4.312 4.320 0.002 0.000 0.215 87 A C 2.091 179.530 177.584 -0.242 0.000 1.186 87 A CA 1.243 53.197 52.037 -0.138 0.000 0.616 87 A CB -0.766 18.134 19.000 -0.167 0.000 0.823 87 A HN 0.411 nan 8.150 nan 0.000 0.442 88 L N 0.695 121.693 121.223 -0.375 0.000 2.079 88 L HA -0.203 4.138 4.340 0.002 0.000 0.210 88 L C 1.930 178.588 176.870 -0.354 0.000 1.081 88 L CA 2.479 57.065 54.840 -0.423 0.000 0.752 88 L CB -0.893 40.777 42.059 -0.649 0.000 0.896 88 L HN 0.520 nan 8.230 nan 0.000 0.433 89 N N -1.694 116.807 118.700 -0.331 0.000 2.205 89 N HA -0.210 4.531 4.740 0.002 0.000 0.186 89 N C 1.691 176.965 175.510 -0.395 0.000 1.015 89 N CA 1.658 54.509 53.050 -0.332 0.000 0.862 89 N CB -0.027 38.261 38.487 -0.332 0.000 0.986 89 N HN 0.608 nan 8.380 nan 0.000 0.429 90 H N -2.053 116.841 119.070 -0.293 0.000 2.344 90 H HA 0.076 4.633 4.556 0.002 0.000 0.307 90 H C 2.127 177.070 175.328 -0.643 0.000 1.057 90 H CA 1.736 57.579 56.048 -0.342 0.000 1.373 90 H CB -0.463 29.119 29.762 -0.301 0.000 1.421 90 H HN 0.302 nan 8.280 nan 0.000 0.532 91 T N 0.202 114.300 114.554 -0.759 0.000 2.881 91 T HA -0.180 4.171 4.350 0.002 0.000 0.270 91 T C 1.676 176.152 174.700 -0.374 0.000 1.068 91 T CA 1.323 62.751 62.100 -1.121 0.000 1.131 91 T CB -0.226 68.132 68.868 -0.850 0.000 0.871 91 T HN 0.532 nan 8.240 nan 0.000 0.479 92 K N 1.089 121.347 120.400 -0.236 0.000 2.515 92 K HA 0.041 4.362 4.320 0.002 0.000 0.196 92 K C 1.828 178.419 176.600 -0.015 0.000 1.038 92 K CA 0.708 56.955 56.287 -0.068 0.000 0.967 92 K CB -0.064 32.367 32.500 -0.115 0.000 0.780 92 K HN 0.301 nan 8.250 nan 0.000 0.483 93 K N -0.333 120.035 120.400 -0.054 0.000 2.353 93 K HA 0.080 4.401 4.320 0.002 0.000 0.195 93 K C -0.225 176.456 176.600 0.134 0.000 1.031 93 K CA -0.365 55.940 56.287 0.030 0.000 1.079 93 K CB 0.230 32.744 32.500 0.024 0.000 0.857 93 K HN 0.047 nan 8.250 nan 0.000 0.535 94 W N 2.626 123.847 121.300 -0.132 0.000 2.126 94 W HA 0.148 4.808 4.660 0.001 0.000 0.346 94 W C 0.586 176.781 176.519 -0.539 0.000 1.279 94 W CA -0.675 56.459 57.345 -0.352 0.000 1.259 94 W CB 0.268 29.439 29.460 -0.482 0.000 1.133 94 W HN -0.278 nan 8.180 nan 0.000 0.592 95 K N 1.651 121.808 120.400 -0.406 0.000 2.156 95 K HA 0.448 4.769 4.320 0.002 0.000 0.254 95 K C -1.148 175.053 176.600 -0.665 0.000 0.950 95 K CA -0.999 55.068 56.287 -0.367 0.000 0.849 95 K CB 1.048 33.454 32.500 -0.157 0.000 1.100 95 K HN 0.158 nan 8.250 nan 0.000 0.434 96 F N 3.533 123.517 119.950 0.056 0.000 2.453 96 F HA 0.241 4.769 4.527 0.002 0.000 0.358 96 F C -1.825 173.981 175.800 0.010 0.000 1.129 96 F CA -1.996 56.027 58.000 0.037 0.000 1.200 96 F CB 1.107 40.136 39.000 0.048 0.000 1.431 96 F HN 0.202 nan 8.300 nan 0.000 0.503 97 P HA 0.082 nan 4.420 nan 0.000 0.275 97 P C -0.722 176.616 177.300 0.063 0.000 1.228 97 P CA -0.363 62.771 63.100 0.056 0.000 0.786 97 P CB 1.116 32.822 31.700 0.008 0.000 0.927 98 Q N 1.200 121.026 119.800 0.043 0.000 2.294 98 Q HA 0.376 4.718 4.340 0.002 0.000 0.257 98 Q C -0.572 175.449 176.000 0.035 0.000 0.955 98 Q CA -0.413 55.407 55.803 0.028 0.000 0.936 98 Q CB 1.398 30.142 28.738 0.011 0.000 1.188 98 Q HN 0.230 nan 8.270 nan 0.000 0.420 99 V N 0.731 120.672 119.914 0.044 0.000 2.482 99 V HA 0.450 4.571 4.120 0.002 0.000 0.295 99 V C 0.745 176.896 176.094 0.096 0.000 1.026 99 V CA -0.281 62.068 62.300 0.081 0.000 0.856 99 V CB 1.547 33.428 31.823 0.096 0.000 1.001 99 V HN 0.967 nan 8.190 nan 0.000 0.424 100 G N 3.418 112.300 108.800 0.136 0.000 2.249 100 G HA2 0.064 4.025 3.960 0.002 0.000 0.273 100 G HA3 0.064 4.025 3.960 0.002 0.000 0.273 100 G C 1.210 176.075 174.900 -0.059 0.000 1.036 100 G CA 0.842 45.982 45.100 0.068 0.000 0.824 100 G HN 2.390 nan 8.290 nan 0.000 0.504 101 G N -2.165 106.618 108.800 -0.028 0.000 2.179 101 G HA2 -0.218 3.743 3.960 0.002 0.000 0.260 101 G HA3 -0.218 3.743 3.960 0.002 0.000 0.260 101 G C 0.356 175.211 174.900 -0.074 0.000 0.977 101 G CA 0.772 45.836 45.100 -0.060 0.000 0.641 101 G HN 1.429 nan 8.290 nan 0.000 0.533 102 L N 0.881 122.070 121.223 -0.058 0.000 2.334 102 L HA 0.582 4.923 4.340 0.002 0.000 0.273 102 L C 0.363 177.209 176.870 -0.040 0.000 1.013 102 L CA -0.945 53.853 54.840 -0.070 0.000 0.816 102 L CB 2.002 44.016 42.059 -0.075 0.000 1.278 102 L HN 0.024 nan 8.230 nan 0.000 0.431 103 T N 1.152 115.673 114.554 -0.056 0.000 2.761 103 T HA 0.224 4.575 4.350 0.002 0.000 0.296 103 T C 0.115 174.836 174.700 0.035 0.000 0.934 103 T CA 0.037 62.133 62.100 -0.006 0.000 1.091 103 T CB 1.072 69.910 68.868 -0.051 0.000 0.896 103 T HN 0.594 nan 8.240 nan 0.000 0.515 104 S N 2.628 118.379 115.700 0.085 0.000 2.786 104 S HA 0.797 5.268 4.470 0.002 0.000 0.307 104 S C -0.785 173.914 174.600 0.165 0.000 1.121 104 S CA -0.899 57.352 58.200 0.085 0.000 0.975 104 S CB 0.607 63.841 63.200 0.058 0.000 1.220 104 S HN 0.579 nan 8.310 nan 0.000 0.550 105 I N 1.892 122.508 120.570 0.076 0.000 2.478 105 I HA 0.383 4.554 4.170 0.002 0.000 0.287 105 I C -0.232 175.794 176.117 -0.152 0.000 1.042 105 I CA -0.749 60.524 61.300 -0.045 0.000 1.067 105 I CB 1.892 39.842 38.000 -0.083 0.000 1.233 105 I HN 0.576 nan 8.210 nan 0.000 0.431 106 K N 4.952 125.216 120.400 -0.227 0.000 2.448 106 K HA -0.005 4.316 4.320 0.002 0.000 0.278 106 K C -0.533 175.951 176.600 -0.194 0.000 1.009 106 K CA -0.225 55.974 56.287 -0.146 0.000 0.995 106 K CB 0.809 33.216 32.500 -0.155 0.000 0.917 106 K HN 0.534 nan 8.250 nan 0.000 0.481 107 W N 3.152 124.354 121.300 -0.165 0.000 2.257 107 W HA 0.215 4.875 4.660 0.001 0.000 0.337 107 W C -0.659 175.711 176.519 -0.248 0.000 1.321 107 W CA 0.945 58.190 57.345 -0.166 0.000 1.267 107 W CB 0.336 29.798 29.460 0.004 0.000 1.187 107 W HN 0.629 nan 8.180 nan 0.000 0.565 108 A N 5.097 127.101 122.820 -1.359 0.000 2.585 108 A HA 0.278 4.599 4.320 0.002 0.000 0.299 108 A C -0.424 176.382 177.584 -1.296 0.000 1.047 108 A CA -0.303 51.032 52.037 -1.171 0.000 0.723 108 A CB 0.564 19.138 19.000 -0.710 0.000 1.275 108 A HN 0.708 nan 8.150 nan 0.000 0.408 109 D N 1.815 121.691 120.400 -0.873 0.000 2.751 109 D HA -0.174 4.467 4.640 0.002 0.000 0.233 109 D C 0.251 176.299 176.300 -0.419 0.000 1.149 109 D CA 1.723 55.476 54.000 -0.412 0.000 0.682 109 D CB -0.922 39.860 40.800 -0.030 0.000 1.068 109 D HN 0.867 nan 8.370 nan 0.000 0.429 110 N N -0.551 117.750 118.700 -0.666 0.000 2.721 110 N HA -0.241 4.500 4.740 0.002 0.000 0.249 110 N C 0.535 176.010 175.510 -0.059 0.000 1.072 110 N CA 1.217 54.243 53.050 -0.040 0.000 0.710 110 N CB -1.406 37.215 38.487 0.223 0.000 0.993 110 N HN 0.666 nan 8.380 nan 0.000 0.547 111 N N -0.468 117.903 118.700 -0.548 0.000 2.434 111 N HA -0.004 4.737 4.740 0.002 0.000 0.196 111 N C 1.637 176.969 175.510 -0.298 0.000 1.183 111 N CA 0.504 53.266 53.050 -0.480 0.000 0.849 111 N CB -1.057 36.777 38.487 -1.090 0.000 0.992 111 N HN 0.554 nan 8.380 nan 0.000 0.460 112 C N -0.668 118.647 119.300 0.025 0.000 2.413 112 C HA -0.101 4.360 4.460 0.002 0.000 0.277 112 C C 2.532 177.583 174.990 0.102 0.000 1.265 112 C CA 0.520 59.622 59.018 0.140 0.000 1.752 112 C CB -1.859 25.998 27.740 0.195 0.000 1.998 112 C HN 0.568 nan 8.230 nan 0.000 0.489 113 Y N 1.291 121.625 120.300 0.055 0.000 2.293 113 Y HA 0.140 4.691 4.550 0.002 0.000 0.291 113 Y C 2.141 177.970 175.900 -0.118 0.000 1.137 113 Y CA 1.050 59.061 58.100 -0.149 0.000 1.202 113 Y CB -0.817 37.579 38.460 -0.106 0.000 0.990 113 Y HN 0.232 nan 8.280 nan 0.000 0.537 114 L N -0.138 120.592 121.223 -0.822 0.000 2.156 114 L HA -0.130 4.211 4.340 0.002 0.000 0.208 114 L C 2.886 179.630 176.870 -0.209 0.000 1.095 114 L CA 1.309 55.807 54.840 -0.570 0.000 0.770 114 L CB -0.602 41.136 42.059 -0.535 0.000 0.914 114 L HN 0.360 nan 8.230 nan 0.000 0.439 115 S N -0.765 114.837 115.700 -0.165 0.000 2.368 115 S HA -0.181 4.290 4.470 0.002 0.000 0.225 115 S C 2.250 176.808 174.600 -0.070 0.000 1.030 115 S CA 1.769 59.932 58.200 -0.062 0.000 0.999 115 S CB -0.049 63.134 63.200 -0.030 0.000 0.844 115 S HN 0.363 nan 8.310 nan 0.000 0.459 116 S N 0.460 116.124 115.700 -0.059 0.000 2.382 116 S HA -0.055 4.416 4.470 0.002 0.000 0.228 116 S C 1.852 176.411 174.600 -0.069 0.000 1.027 116 S CA 1.259 59.441 58.200 -0.029 0.000 0.991 116 S CB -0.374 62.840 63.200 0.025 0.000 0.823 116 S HN 0.404 nan 8.310 nan 0.000 0.469 117 V N 1.733 121.605 119.914 -0.069 0.000 2.307 117 V HA -0.126 3.995 4.120 0.002 0.000 0.245 117 V C 2.239 178.317 176.094 -0.026 0.000 1.045 117 V CA 1.536 63.818 62.300 -0.030 0.000 1.024 117 V CB -0.589 31.224 31.823 -0.017 0.000 0.651 117 V HN 0.391 nan 8.190 nan 0.000 0.449 118 L N -0.293 120.937 121.223 0.011 0.000 2.046 118 L HA -0.147 4.194 4.340 0.002 0.000 0.208 118 L C 2.169 179.004 176.870 -0.059 0.000 1.077 118 L CA 1.910 56.803 54.840 0.088 0.000 0.747 118 L CB -0.581 41.557 42.059 0.131 0.000 0.896 118 L HN 0.206 nan 8.230 nan 0.000 0.432 119 L N -0.715 120.379 121.223 -0.215 0.000 2.056 119 L HA -0.154 4.187 4.340 0.002 0.000 0.207 119 L C 2.674 179.268 176.870 -0.460 0.000 1.078 119 L CA 1.188 55.767 54.840 -0.435 0.000 0.749 119 L CB -0.930 40.615 42.059 -0.856 0.000 0.901 119 L HN 0.373 nan 8.230 nan 0.000 0.433 120 A N 0.089 122.650 122.820 -0.431 0.000 1.877 120 A HA -0.167 4.154 4.320 0.002 0.000 0.216 120 A C 2.260 179.579 177.584 -0.442 0.000 1.186 120 A CA 1.387 53.146 52.037 -0.464 0.000 0.620 120 A CB -0.768 17.790 19.000 -0.737 0.000 0.822 120 A HN 0.337 nan 8.150 nan 0.000 0.443 121 L N -0.706 120.344 121.223 -0.289 0.000 2.079 121 L HA -0.283 4.058 4.340 0.002 0.000 0.210 121 L C 2.758 179.581 176.870 -0.079 0.000 1.081 121 L CA 1.646 56.364 54.840 -0.204 0.000 0.752 121 L CB -0.529 41.483 42.059 -0.079 0.000 0.896 121 L HN 0.499 nan 8.230 nan 0.000 0.433 122 Q N -0.579 119.195 119.800 -0.042 0.000 2.439 122 Q HA -0.209 4.132 4.340 0.002 0.000 0.211 122 Q C 1.521 177.459 176.000 -0.103 0.000 0.978 122 Q CA 0.940 56.716 55.803 -0.045 0.000 0.897 122 Q CB 0.044 28.717 28.738 -0.108 0.000 0.956 122 Q HN 0.607 nan 8.270 nan 0.000 0.483 123 Q N -0.498 119.208 119.800 -0.156 0.000 2.247 123 Q HA 0.230 4.572 4.340 0.002 0.000 0.211 123 Q C -0.293 175.610 176.000 -0.163 0.000 0.861 123 Q CA -0.101 55.613 55.803 -0.148 0.000 0.949 123 Q CB 0.829 29.482 28.738 -0.143 0.000 1.115 123 Q HN 0.229 nan 8.270 nan 0.000 0.507 124 L N 0.448 121.540 121.223 -0.218 0.000 2.334 124 L HA 0.406 4.747 4.340 0.002 0.000 0.270 124 L C 0.029 176.816 176.870 -0.138 0.000 1.018 124 L CA -0.776 53.911 54.840 -0.255 0.000 0.811 124 L CB 1.626 43.327 42.059 -0.598 0.000 1.271 124 L HN 0.020 nan 8.230 nan 0.000 0.443 125 E N 1.805 121.973 120.200 -0.053 0.000 1.993 125 E HA 0.445 4.796 4.350 0.002 0.000 0.271 125 E C -1.707 174.885 176.600 -0.013 0.000 1.008 125 E CA -0.296 56.101 56.400 -0.005 0.000 0.814 125 E CB 0.921 30.649 29.700 0.047 0.000 1.098 125 E HN 0.327 nan 8.360 nan 0.000 0.407 126 V N 4.645 124.495 119.914 -0.106 0.000 2.841 126 V HA 0.432 4.553 4.120 0.002 0.000 0.310 126 V C -0.644 175.266 176.094 -0.306 0.000 1.090 126 V CA -0.982 61.190 62.300 -0.213 0.000 0.930 126 V CB 2.257 33.849 31.823 -0.385 0.000 1.014 126 V HN 0.493 nan 8.190 nan 0.000 0.425 127 K N 3.125 123.327 120.400 -0.330 0.000 2.378 127 K HA 0.633 4.954 4.320 0.002 0.000 0.252 127 K C -1.303 175.067 176.600 -0.384 0.000 0.931 127 K CA -0.402 55.724 56.287 -0.267 0.000 0.794 127 K CB 2.377 34.825 32.500 -0.087 0.000 1.181 127 K HN 0.409 nan 8.250 nan 0.000 0.425 128 F N 1.355 121.293 119.950 -0.020 0.000 2.399 128 F HA 0.281 4.809 4.527 0.002 0.000 0.328 128 F C 1.801 177.561 175.800 -0.067 0.000 1.084 128 F CA -0.523 57.449 58.000 -0.048 0.000 1.053 128 F CB 0.730 39.690 39.000 -0.065 0.000 1.209 128 F HN 0.413 nan 8.300 nan 0.000 0.502 129 N N 1.055 119.832 118.700 0.128 0.000 2.173 129 N HA 0.004 4.745 4.740 0.002 0.000 0.184 129 N C 0.373 175.755 175.510 -0.214 0.000 1.025 129 N CA 0.657 53.726 53.050 0.032 0.000 0.852 129 N CB -0.287 38.278 38.487 0.129 0.000 0.998 129 N HN 0.537 nan 8.380 nan 0.000 0.427 130 A N 1.940 124.487 122.820 -0.454 0.000 2.409 130 A HA 0.295 4.616 4.320 0.002 0.000 0.262 130 A C -1.405 175.867 177.584 -0.520 0.000 1.113 130 A CA -1.049 50.458 52.037 -0.883 0.000 0.790 130 A CB 0.454 19.012 19.000 -0.735 0.000 1.046 130 A HN 0.002 nan 8.150 nan 0.000 0.496 131 P HA -0.190 nan 4.420 nan 0.000 0.218 131 P C 1.644 178.547 177.300 -0.662 0.000 1.148 131 P CA 2.103 64.943 63.100 -0.434 0.000 0.822 131 P CB 0.201 31.711 31.700 -0.316 0.000 0.784 132 A N -0.680 121.465 122.820 -1.125 0.000 1.902 132 A HA -0.177 4.145 4.320 0.002 0.000 0.217 132 A C 2.211 179.609 177.584 -0.311 0.000 1.181 132 A CA 1.476 52.907 52.037 -1.009 0.000 0.623 132 A CB -1.611 16.888 19.000 -0.835 0.000 0.818 132 A HN 0.128 nan 8.150 nan 0.000 0.443 133 L N -1.109 119.963 121.223 -0.251 0.000 2.056 133 L HA -0.229 4.112 4.340 0.002 0.000 0.207 133 L C 2.925 179.816 176.870 0.035 0.000 1.078 133 L CA 1.461 56.213 54.840 -0.146 0.000 0.749 133 L CB -0.568 41.229 42.059 -0.436 0.000 0.901 133 L HN 0.485 nan 8.230 nan 0.000 0.433 134 Q N -0.099 119.721 119.800 0.033 0.000 2.030 134 Q HA -0.260 4.081 4.340 0.002 0.000 0.204 134 Q C 2.122 178.189 176.000 0.112 0.000 0.986 134 Q CA 1.957 57.840 55.803 0.133 0.000 0.843 134 Q CB -0.102 28.658 28.738 0.037 0.000 0.904 134 Q HN 0.525 nan 8.270 nan 0.000 0.420 135 E N 0.224 120.443 120.200 0.033 0.000 2.047 135 E HA -0.160 4.191 4.350 0.002 0.000 0.191 135 E C 1.987 178.657 176.600 0.117 0.000 0.987 135 E CA 0.894 57.336 56.400 0.070 0.000 0.799 135 E CB -0.150 29.600 29.700 0.083 0.000 0.752 135 E HN 0.356 nan 8.360 nan 0.000 0.449 136 A N 0.786 123.679 122.820 0.121 0.000 1.930 136 A HA -0.198 4.123 4.320 0.002 0.000 0.217 136 A C 2.014 179.629 177.584 0.052 0.000 1.175 136 A CA 1.180 53.312 52.037 0.159 0.000 0.627 136 A CB -0.589 18.572 19.000 0.269 0.000 0.815 136 A HN 0.358 nan 8.150 nan 0.000 0.443 137 Y N -1.290 118.894 120.300 -0.194 0.000 2.263 137 Y HA -0.169 4.382 4.550 0.002 0.000 0.292 137 Y C 2.080 177.782 175.900 -0.329 0.000 1.130 137 Y CA 1.171 58.888 58.100 -0.639 0.000 1.179 137 Y CB -0.783 37.434 38.460 -0.404 0.000 0.998 137 Y HN 0.450 nan 8.280 nan 0.000 0.532 138 Y N 0.910 121.020 120.300 -0.318 0.000 2.145 138 Y HA -0.224 4.327 4.550 0.002 0.000 0.286 138 Y C 2.471 178.190 175.900 -0.302 0.000 1.145 138 Y CA 2.176 60.078 58.100 -0.331 0.000 1.148 138 Y CB -0.335 38.027 38.460 -0.162 0.000 0.981 138 Y HN -0.013 nan 8.280 nan 0.000 0.507 139 R N -0.104 120.339 120.500 -0.095 0.000 2.096 139 R HA -0.132 4.209 4.340 0.002 0.000 0.235 139 R C 2.521 178.650 176.300 -0.286 0.000 1.127 139 R CA 1.103 57.116 56.100 -0.144 0.000 0.968 139 R CB -0.605 29.682 30.300 -0.021 0.000 0.861 139 R HN 0.444 nan 8.270 nan 0.000 0.440 140 A N 1.348 123.965 122.820 -0.337 0.000 1.902 140 A HA -0.151 4.170 4.320 0.002 0.000 0.217 140 A C 2.049 179.387 177.584 -0.410 0.000 1.181 140 A CA 1.121 52.937 52.037 -0.369 0.000 0.623 140 A CB -0.327 18.455 19.000 -0.363 0.000 0.818 140 A HN 0.196 nan 8.150 nan 0.000 0.443 141 R N -0.537 119.613 120.500 -0.583 0.000 2.096 141 R HA -0.085 4.256 4.340 0.002 0.000 0.235 141 R C 2.338 178.385 176.300 -0.422 0.000 1.127 141 R CA 1.187 56.962 56.100 -0.542 0.000 0.968 141 R CB -0.457 29.410 30.300 -0.721 0.000 0.861 141 R HN 0.512 nan 8.270 nan 0.000 0.440 142 A N -0.191 122.349 122.820 -0.467 0.000 2.066 142 A HA 0.070 4.391 4.320 0.002 0.000 0.218 142 A C 1.608 179.062 177.584 -0.217 0.000 1.157 142 A CA 1.554 53.381 52.037 -0.351 0.000 0.670 142 A CB 0.006 18.782 19.000 -0.372 0.000 0.804 142 A HN 0.504 nan 8.150 nan 0.000 0.453 143 G N -1.504 107.169 108.800 -0.211 0.000 2.425 143 G HA2 -0.075 3.887 3.960 0.002 0.000 0.177 143 G HA3 -0.075 3.887 3.960 0.002 0.000 0.177 143 G C -0.291 174.530 174.900 -0.132 0.000 0.999 143 G CA 0.275 45.301 45.100 -0.123 0.000 0.723 143 G HN 0.533 nan 8.290 nan 0.000 0.491 144 D N 0.767 121.036 120.400 -0.218 0.000 2.438 144 D HA 0.677 5.318 4.640 0.002 0.000 0.257 144 D C 0.906 176.927 176.300 -0.465 0.000 1.148 144 D CA 0.255 54.093 54.000 -0.270 0.000 0.902 144 D CB 0.677 41.411 40.800 -0.110 0.000 1.062 144 D HN 0.387 nan 8.370 nan 0.000 0.518 145 A N 2.857 125.052 122.820 -1.042 0.000 2.379 145 A HA 0.492 4.813 4.320 0.002 0.000 0.236 145 A C 1.917 179.168 177.584 -0.555 0.000 1.272 145 A CA 0.544 52.102 52.037 -0.799 0.000 0.886 145 A CB -0.131 18.436 19.000 -0.723 0.000 0.962 145 A HN 0.559 nan 8.150 nan 0.000 0.504 146 A N 1.306 123.875 122.820 -0.418 0.000 1.865 146 A HA -0.231 4.090 4.320 0.002 0.000 0.217 146 A C 1.912 179.488 177.584 -0.012 0.000 1.191 146 A CA 2.014 54.057 52.037 0.010 0.000 0.623 146 A CB -0.547 18.496 19.000 0.071 0.000 0.826 146 A HN 0.527 nan 8.150 nan 0.000 0.444 147 N N -0.993 117.715 118.700 0.014 0.000 2.084 147 N HA -0.127 4.614 4.740 0.002 0.000 0.190 147 N C 1.390 177.006 175.510 0.177 0.000 1.030 147 N CA 1.469 54.597 53.050 0.130 0.000 0.849 147 N CB -0.685 37.897 38.487 0.157 0.000 1.012 147 N HN 0.487 nan 8.380 nan 0.000 0.423 148 F N 1.518 121.456 119.950 -0.020 0.000 2.126 148 F HA -0.191 4.338 4.527 0.002 0.000 0.299 148 F C 2.213 178.010 175.800 -0.005 0.000 1.096 148 F CA 0.847 58.834 58.000 -0.022 0.000 1.255 148 F CB -0.573 38.418 39.000 -0.015 0.000 0.997 148 F HN 0.026 nan 8.300 nan 0.000 0.479 149 C N 0.173 119.486 119.300 0.021 0.000 2.429 149 C HA -0.094 4.367 4.460 0.002 0.000 0.277 149 C C 3.167 178.098 174.990 -0.099 0.000 1.262 149 C CA 1.174 60.175 59.018 -0.029 0.000 1.733 149 C CB -1.786 26.060 27.740 0.176 0.000 2.010 149 C HN 0.609 nan 8.230 nan 0.000 0.483 150 A N 0.158 122.936 122.820 -0.070 0.000 1.933 150 A HA -0.096 4.225 4.320 0.002 0.000 0.218 150 A C 2.115 179.696 177.584 -0.006 0.000 1.175 150 A CA 1.412 53.424 52.037 -0.041 0.000 0.628 150 A CB -0.585 18.402 19.000 -0.021 0.000 0.814 150 A HN 0.620 nan 8.150 nan 0.000 0.444 151 L N -0.670 120.512 121.223 -0.069 0.000 2.046 151 L HA -0.171 4.170 4.340 0.002 0.000 0.208 151 L C 2.480 179.294 176.870 -0.094 0.000 1.077 151 L CA 1.224 55.922 54.840 -0.236 0.000 0.747 151 L CB -0.486 41.469 42.059 -0.173 0.000 0.896 151 L HN 0.377 nan 8.230 nan 0.000 0.432 152 I N -0.283 120.166 120.570 -0.202 0.000 2.208 152 I HA -0.341 3.830 4.170 0.002 0.000 0.245 152 I C 2.401 178.524 176.117 0.010 0.000 1.097 152 I CA 1.461 62.672 61.300 -0.147 0.000 1.363 152 I CB -0.209 37.608 38.000 -0.304 0.000 1.051 152 I HN 0.222 nan 8.210 nan 0.000 0.413 153 L N 0.261 121.473 121.223 -0.018 0.000 2.027 153 L HA -0.178 4.163 4.340 0.002 0.000 0.206 153 L C 2.830 179.706 176.870 0.010 0.000 1.074 153 L CA 1.385 56.244 54.840 0.032 0.000 0.745 153 L CB -0.757 41.304 42.059 0.004 0.000 0.898 153 L HN 0.217 nan 8.230 nan 0.000 0.433 154 A N -0.736 122.024 122.820 -0.100 0.000 1.877 154 A HA -0.235 4.086 4.320 0.002 0.000 0.216 154 A C 2.080 179.679 177.584 0.025 0.000 1.186 154 A CA 1.508 53.416 52.037 -0.216 0.000 0.620 154 A CB -0.906 17.655 19.000 -0.731 0.000 0.822 154 A HN 0.366 nan 8.150 nan 0.000 0.443 155 Y N 1.125 121.528 120.300 0.172 0.000 2.333 155 Y HA -0.136 4.416 4.550 0.002 0.000 0.290 155 Y C 2.786 178.795 175.900 0.181 0.000 1.144 155 Y CA 1.439 59.664 58.100 0.209 0.000 1.228 155 Y CB -0.161 38.285 38.460 -0.023 0.000 0.985 155 Y HN 0.455 nan 8.280 nan 0.000 0.542 156 S N -1.285 114.598 115.700 0.305 0.000 2.577 156 S HA 0.065 4.536 4.470 0.002 0.000 0.219 156 S C 0.323 175.050 174.600 0.211 0.000 0.962 156 S CA -0.079 58.299 58.200 0.297 0.000 0.921 156 S CB -0.510 62.893 63.200 0.339 0.000 0.789 156 S HN 0.471 nan 8.310 nan 0.000 0.497 157 N N 1.326 120.119 118.700 0.155 0.000 2.740 157 N HA -0.125 4.617 4.740 0.002 0.000 0.248 157 N C -0.950 174.615 175.510 0.092 0.000 1.062 157 N CA 0.913 54.026 53.050 0.105 0.000 0.704 157 N CB -1.039 37.508 38.487 0.100 0.000 0.968 157 N HN 0.645 nan 8.380 nan 0.000 0.547 158 K N 0.354 120.811 120.400 0.094 0.000 2.259 158 K HA 0.477 4.798 4.320 0.002 0.000 0.249 158 K C 0.461 177.099 176.600 0.063 0.000 0.942 158 K CA -0.556 55.786 56.287 0.092 0.000 0.816 158 K CB 1.676 34.259 32.500 0.138 0.000 1.155 158 K HN 0.159 nan 8.250 nan 0.000 0.428 159 T N -2.343 112.242 114.554 0.052 0.000 2.945 159 T HA 0.344 4.695 4.350 0.002 0.000 0.286 159 T C 0.229 174.944 174.700 0.025 0.000 1.025 159 T CA -0.864 61.245 62.100 0.014 0.000 1.039 159 T CB 1.234 70.099 68.868 -0.006 0.000 1.068 159 T HN 0.149 nan 8.240 nan 0.000 0.497 160 V N 2.383 122.268 119.914 -0.048 0.000 2.617 160 V HA 0.408 4.529 4.120 0.002 0.000 0.304 160 V C 1.779 177.849 176.094 -0.041 0.000 1.040 160 V CA 1.723 63.999 62.300 -0.040 0.000 1.149 160 V CB -0.024 31.639 31.823 -0.268 0.000 0.914 160 V HN 1.452 nan 8.190 nan 0.000 0.487 161 G N 3.482 112.317 108.800 0.057 0.000 2.284 161 G HA2 -0.235 3.726 3.960 0.002 0.000 0.230 161 G HA3 -0.235 3.726 3.960 0.002 0.000 0.230 161 G C 0.319 175.266 174.900 0.079 0.000 1.021 161 G CA 0.257 45.379 45.100 0.036 0.000 0.619 161 G HN 0.784 nan 8.290 nan 0.000 0.510 162 E N 1.009 121.262 120.200 0.089 0.000 2.392 162 E HA 0.456 4.808 4.350 0.002 0.000 0.264 162 E C 0.633 177.284 176.600 0.085 0.000 1.024 162 E CA -0.593 55.856 56.400 0.081 0.000 0.903 162 E CB 0.230 29.969 29.700 0.065 0.000 0.963 162 E HN 0.384 nan 8.360 nan 0.000 0.432 163 L N 3.173 124.431 121.223 0.058 0.000 2.426 163 L HA 0.333 4.674 4.340 0.002 0.000 0.271 163 L C 0.769 177.508 176.870 -0.217 0.000 1.169 163 L CA 0.077 54.934 54.840 0.027 0.000 0.836 163 L CB 0.835 42.962 42.059 0.114 0.000 1.112 163 L HN 0.632 nan 8.230 nan 0.000 0.465 164 G N 1.064 109.523 108.800 -0.570 0.000 2.630 164 G HA2 0.477 4.438 3.960 0.002 0.000 0.296 164 G HA3 0.477 4.438 3.960 0.002 0.000 0.296 164 G C -2.050 172.518 174.900 -0.554 0.000 1.285 164 G CA -0.329 44.061 45.100 -1.185 0.000 0.958 164 G HN 0.557 nan 8.290 nan 0.000 0.479 165 D N -0.610 119.554 120.400 -0.393 0.000 2.502 165 D HA 0.426 5.067 4.640 0.002 0.000 0.249 165 D C 1.181 177.437 176.300 -0.073 0.000 1.092 165 D CA -0.639 53.316 54.000 -0.076 0.000 0.839 165 D CB 2.239 42.990 40.800 -0.082 0.000 1.264 165 D HN 0.053 nan 8.370 nan 0.000 0.511 166 V N 4.356 124.159 119.914 -0.185 0.000 2.287 166 V HA -0.205 3.916 4.120 0.002 0.000 0.248 166 V C 2.456 178.536 176.094 -0.023 0.000 1.053 166 V CA 1.902 64.106 62.300 -0.159 0.000 1.027 166 V CB -0.528 31.088 31.823 -0.345 0.000 0.646 166 V HN 0.652 nan 8.190 nan 0.000 0.447 167 R N 0.020 120.512 120.500 -0.014 0.000 2.083 167 R HA -0.239 4.102 4.340 0.002 0.000 0.237 167 R C 2.444 178.716 176.300 -0.046 0.000 1.137 167 R CA 2.194 58.288 56.100 -0.010 0.000 0.951 167 R CB -0.344 29.944 30.300 -0.021 0.000 0.851 167 R HN 0.704 nan 8.270 nan 0.000 0.434 168 E N -0.747 119.391 120.200 -0.103 0.000 2.051 168 E HA -0.166 4.185 4.350 0.002 0.000 0.192 168 E C 1.434 177.802 176.600 -0.385 0.000 0.991 168 E CA 1.838 58.092 56.400 -0.243 0.000 0.799 168 E CB -0.008 29.553 29.700 -0.231 0.000 0.748 168 E HN 0.333 nan 8.360 nan 0.000 0.449 169 T N 1.126 115.574 114.554 -0.176 0.000 2.777 169 T HA -0.119 4.233 4.350 0.002 0.000 0.266 169 T C 1.801 176.506 174.700 0.008 0.000 1.040 169 T CA 1.169 63.230 62.100 -0.065 0.000 1.141 169 T CB -0.067 68.884 68.868 0.139 0.000 0.868 169 T HN 0.166 nan 8.240 nan 0.000 0.444 170 M N 1.297 120.923 119.600 0.042 0.000 2.159 170 M HA -0.065 4.416 4.480 0.002 0.000 0.263 170 M C 2.473 178.850 176.300 0.128 0.000 1.063 170 M CA 1.457 56.826 55.300 0.114 0.000 1.110 170 M CB -1.513 31.187 32.600 0.166 0.000 1.374 170 M HN 0.269 nan 8.290 nan 0.000 0.411 171 T N -0.905 113.697 114.554 0.081 0.000 2.708 171 T HA -0.164 4.187 4.350 0.002 0.000 0.266 171 T C 1.656 176.493 174.700 0.228 0.000 1.037 171 T CA 1.450 63.629 62.100 0.132 0.000 1.146 171 T CB -0.606 68.332 68.868 0.117 0.000 0.865 171 T HN 0.546 nan 8.240 nan 0.000 0.435 172 H N 0.294 119.410 119.070 0.078 0.000 2.389 172 H HA 0.117 4.674 4.556 0.002 0.000 0.299 172 H C 2.388 177.790 175.328 0.123 0.000 1.081 172 H CA 0.615 56.712 56.048 0.083 0.000 1.345 172 H CB -0.072 29.756 29.762 0.109 0.000 1.393 172 H HN 0.153 nan 8.280 nan 0.000 0.520 173 L N 0.755 122.135 121.223 0.261 0.000 2.056 173 L HA -0.162 4.179 4.340 0.002 0.000 0.207 173 L C 2.100 179.146 176.870 0.293 0.000 1.078 173 L CA 0.880 55.864 54.840 0.240 0.000 0.749 173 L CB -0.126 42.037 42.059 0.173 0.000 0.901 173 L HN 0.323 nan 8.230 nan 0.000 0.433 174 L N -0.920 120.439 121.223 0.227 0.000 2.275 174 L HA -0.214 4.127 4.340 0.002 0.000 0.215 174 L C 2.323 179.257 176.870 0.107 0.000 1.119 174 L CA 0.507 55.460 54.840 0.188 0.000 0.790 174 L CB -0.303 41.868 42.059 0.187 0.000 0.919 174 L HN 0.308 nan 8.230 nan 0.000 0.443 175 Q N -0.725 119.096 119.800 0.036 0.000 2.364 175 Q HA -0.144 4.197 4.340 0.002 0.000 0.209 175 Q C 1.595 177.450 176.000 -0.241 0.000 0.977 175 Q CA 1.142 56.872 55.803 -0.122 0.000 0.885 175 Q CB 0.035 28.643 28.738 -0.217 0.000 0.941 175 Q HN 0.482 nan 8.270 nan 0.000 0.464 176 H N -1.684 117.412 119.070 0.044 0.000 2.549 176 H HA 0.462 5.019 4.556 0.002 0.000 0.279 176 H C -0.290 175.143 175.328 0.175 0.000 1.018 176 H CA 0.438 56.497 56.048 0.017 0.000 1.175 176 H CB 0.320 29.965 29.762 -0.195 0.000 1.485 176 H HN 0.135 nan 8.280 nan 0.000 0.543 177 A N 1.027 123.972 122.820 0.207 0.000 2.281 177 A HA 0.252 4.573 4.320 0.002 0.000 0.329 177 A C 0.381 177.969 177.584 0.007 0.000 1.122 177 A CA -0.702 51.358 52.037 0.037 0.000 0.850 177 A CB 0.846 19.767 19.000 -0.131 0.000 1.207 177 A HN 0.183 nan 8.150 nan 0.000 0.495 178 N N 1.245 119.923 118.700 -0.037 0.000 2.482 178 N HA 0.244 4.985 4.740 0.002 0.000 0.242 178 N C -0.669 174.834 175.510 -0.012 0.000 1.100 178 N CA 0.063 53.106 53.050 -0.012 0.000 0.946 178 N CB -0.131 38.348 38.487 -0.013 0.000 1.227 178 N HN 0.528 nan 8.380 nan 0.000 0.508 179 L N 2.756 123.978 121.223 -0.003 0.000 3.141 179 L HA 0.258 4.599 4.340 0.002 0.000 0.267 179 L C 1.282 178.146 176.870 -0.010 0.000 1.281 179 L CA -0.122 54.715 54.840 -0.006 0.000 1.037 179 L CB 0.262 42.318 42.059 -0.005 0.000 1.407 179 L HN 0.405 nan 8.230 nan 0.000 0.566 180 E N 0.088 120.284 120.200 -0.006 0.000 2.209 180 E HA -0.153 4.198 4.350 0.002 0.000 0.196 180 E C 1.599 178.195 176.600 -0.007 0.000 0.993 180 E CA 1.298 57.695 56.400 -0.005 0.000 0.819 180 E CB 0.152 29.851 29.700 -0.001 0.000 0.745 180 E HN 0.370 nan 8.360 nan 0.000 0.477 181 S N 0.107 115.802 115.700 -0.008 0.000 2.548 181 S HA 0.197 4.668 4.470 0.002 0.000 0.215 181 S C 0.533 175.124 174.600 -0.015 0.000 0.976 181 S CA -0.128 58.067 58.200 -0.007 0.000 0.908 181 S CB 0.613 63.812 63.200 -0.002 0.000 0.781 181 S HN 0.252 nan 8.310 nan 0.000 0.519 182 A N 2.403 125.207 122.820 -0.027 0.000 2.492 182 A HA 0.441 4.762 4.320 0.002 0.000 0.254 182 A C 0.248 177.813 177.584 -0.032 0.000 1.091 182 A CA 0.254 52.263 52.037 -0.047 0.000 0.768 182 A CB 0.094 19.049 19.000 -0.075 0.000 1.028 182 A HN 0.295 nan 8.150 nan 0.000 0.498 183 K N 1.986 122.370 120.400 -0.026 0.000 2.525 183 K HA 0.514 4.835 4.320 0.002 0.000 0.254 183 K C -1.041 175.558 176.600 -0.001 0.000 0.934 183 K CA -0.623 55.657 56.287 -0.012 0.000 0.802 183 K CB 1.620 34.118 32.500 -0.004 0.000 1.295 183 K HN 0.869 nan 8.250 nan 0.000 0.433 184 R N 3.082 123.583 120.500 0.002 0.000 2.628 184 R HA 0.512 4.854 4.340 0.002 0.000 0.288 184 R C -1.793 174.513 176.300 0.010 0.000 0.980 184 R CA -0.621 55.488 56.100 0.016 0.000 0.891 184 R CB 1.913 32.223 30.300 0.015 0.000 1.188 184 R HN 0.299 nan 8.270 nan 0.000 0.450 185 V N 6.012 125.933 119.914 0.012 0.000 2.487 185 V HA 0.480 4.602 4.120 0.002 0.000 0.298 185 V C -0.392 175.677 176.094 -0.041 0.000 1.028 185 V CA -0.709 61.582 62.300 -0.014 0.000 0.860 185 V CB 1.616 33.430 31.823 -0.016 0.000 0.991 185 V HN 0.660 nan 8.190 nan 0.000 0.427 186 L N 3.687 124.866 121.223 -0.074 0.000 2.341 186 L HA 0.682 5.023 4.340 0.002 0.000 0.267 186 L C -0.549 176.188 176.870 -0.222 0.000 1.009 186 L CA -0.630 54.123 54.840 -0.144 0.000 0.819 186 L CB 2.335 44.351 42.059 -0.071 0.000 1.323 186 L HN 0.573 nan 8.230 nan 0.000 0.425 187 N N 0.576 119.017 118.700 -0.431 0.000 2.296 187 N HA 0.555 5.296 4.740 0.002 0.000 0.294 187 N C -1.604 173.715 175.510 -0.318 0.000 1.033 187 N CA -0.328 52.474 53.050 -0.414 0.000 0.839 187 N CB 2.318 40.432 38.487 -0.621 0.000 1.395 187 N HN 0.224 nan 8.380 nan 0.000 0.479 188 V N 3.078 122.922 119.914 -0.117 0.000 2.409 188 V HA 0.492 4.613 4.120 0.002 0.000 0.291 188 V C -0.521 175.591 176.094 0.030 0.000 1.020 188 V CA -0.737 61.551 62.300 -0.021 0.000 0.848 188 V CB 1.593 33.415 31.823 -0.001 0.000 0.990 188 V HN 0.430 nan 8.190 nan 0.000 0.430 189 V N 4.404 124.369 119.914 0.086 0.000 2.378 189 V HA 0.368 4.489 4.120 0.002 0.000 0.288 189 V C -0.086 176.057 176.094 0.082 0.000 1.016 189 V CA -0.519 61.838 62.300 0.096 0.000 0.840 189 V CB 1.623 33.534 31.823 0.146 0.000 0.994 189 V HN 0.994 nan 8.190 nan 0.000 0.431 190 C N 6.276 125.619 119.300 0.071 0.000 2.319 190 C HA 0.402 4.863 4.460 0.002 0.000 0.335 190 C C 1.865 176.903 174.990 0.080 0.000 1.274 190 C CA -0.777 58.286 59.018 0.076 0.000 1.806 190 C CB 0.613 28.403 27.740 0.084 0.000 2.329 190 C HN 1.068 nan 8.230 nan 0.000 0.524 191 K N 3.402 123.849 120.400 0.079 0.000 2.074 191 K HA -0.250 4.071 4.320 0.002 0.000 0.209 191 K C 1.755 178.409 176.600 0.090 0.000 1.048 191 K CA 2.128 58.459 56.287 0.072 0.000 0.926 191 K CB -0.407 32.133 32.500 0.067 0.000 0.713 191 K HN 0.917 nan 8.250 nan 0.000 0.444 192 H N 0.872 119.951 119.070 0.015 0.000 2.316 192 H HA 0.091 4.649 4.556 0.002 0.000 0.314 192 H C 1.751 177.086 175.328 0.012 0.000 1.057 192 H CA 1.290 57.345 56.048 0.012 0.000 1.402 192 H CB -0.431 29.337 29.762 0.010 0.000 1.443 192 H HN 0.271 nan 8.280 nan 0.000 0.559 193 C N 1.485 121.003 119.300 0.364 0.000 2.422 193 C HA 0.199 4.660 4.460 0.002 0.000 0.286 193 C C 1.574 176.610 174.990 0.077 0.000 1.412 193 C CA 0.869 60.030 59.018 0.238 0.000 1.786 193 C CB -1.417 26.433 27.740 0.183 0.000 1.835 193 C HN 0.953 nan 8.230 nan 0.000 0.533 194 G N 0.262 109.093 108.800 0.052 0.000 2.545 194 G HA2 -0.093 3.868 3.960 0.002 0.000 0.216 194 G HA3 -0.093 3.868 3.960 0.002 0.000 0.216 194 G C -0.580 174.344 174.900 0.040 0.000 1.314 194 G CA 0.047 45.164 45.100 0.028 0.000 0.906 194 G HN 0.687 nan 8.290 nan 0.000 0.563 195 Q N -0.780 119.039 119.800 0.032 0.000 2.378 195 Q HA 0.867 5.208 4.340 0.002 0.000 0.276 195 Q C -1.307 174.701 176.000 0.014 0.000 1.083 195 Q CA -1.111 54.710 55.803 0.031 0.000 0.856 195 Q CB 2.031 30.794 28.738 0.042 0.000 1.383 195 Q HN 0.541 nan 8.270 nan 0.000 0.458 196 K N 0.630 121.030 120.400 0.000 0.000 2.619 196 K HA 0.293 4.615 4.320 0.002 0.000 0.251 196 K C -1.365 175.215 176.600 -0.033 0.000 0.987 196 K CA -0.427 55.855 56.287 -0.010 0.000 0.844 196 K CB 1.867 34.365 32.500 -0.003 0.000 1.237 196 K HN 0.780 nan 8.250 nan 0.000 0.447 197 T N -0.833 113.698 114.554 -0.038 0.000 2.882 197 T HA 0.715 5.066 4.350 0.002 0.000 0.287 197 T C 0.130 174.805 174.700 -0.041 0.000 0.992 197 T CA -0.541 61.523 62.100 -0.060 0.000 1.076 197 T CB 1.092 69.925 68.868 -0.059 0.000 0.961 197 T HN 0.593 nan 8.240 nan 0.000 0.490 198 T N -0.329 114.198 114.554 -0.045 0.000 2.893 198 T HA 0.631 4.982 4.350 0.002 0.000 0.293 198 T C -0.458 174.228 174.700 -0.023 0.000 1.027 198 T CA -0.797 61.287 62.100 -0.026 0.000 0.988 198 T CB 1.654 70.511 68.868 -0.018 0.000 1.043 198 T HN 0.645 nan 8.240 nan 0.000 0.461 199 T N 2.946 117.491 114.554 -0.015 0.000 2.859 199 T HA 0.708 5.059 4.350 0.002 0.000 0.281 199 T C -0.575 174.121 174.700 -0.006 0.000 1.005 199 T CA -0.685 61.409 62.100 -0.011 0.000 1.025 199 T CB 0.759 69.621 68.868 -0.010 0.000 0.977 199 T HN 0.568 nan 8.240 nan 0.000 0.458 200 L N 2.371 123.592 121.223 -0.003 0.000 2.388 200 L HA 0.725 5.067 4.340 0.002 0.000 0.264 200 L C 0.207 177.073 176.870 -0.007 0.000 0.998 200 L CA -0.878 53.960 54.840 -0.003 0.000 0.817 200 L CB 2.627 44.688 42.059 0.004 0.000 1.338 200 L HN 0.800 nan 8.230 nan 0.000 0.414 201 T N -1.528 113.020 114.554 -0.010 0.000 2.887 201 T HA 0.868 5.219 4.350 0.002 0.000 0.292 201 T C 0.236 174.926 174.700 -0.017 0.000 1.087 201 T CA -0.074 62.017 62.100 -0.014 0.000 1.009 201 T CB 1.935 70.796 68.868 -0.012 0.000 1.203 201 T HN 1.126 nan 8.240 nan 0.000 0.518 202 G N 0.164 108.951 108.800 -0.021 0.000 2.552 202 G HA2 -0.254 3.707 3.960 0.002 0.000 0.265 202 G HA3 -0.254 3.707 3.960 0.002 0.000 0.265 202 G C 0.828 175.715 174.900 -0.022 0.000 1.234 202 G CA 0.221 45.309 45.100 -0.019 0.000 0.944 202 G HN 1.442 nan 8.290 nan 0.000 0.568 203 V N 0.657 120.569 119.914 -0.004 0.000 2.332 203 V HA -0.166 3.956 4.120 0.002 0.000 0.248 203 V C 2.747 178.843 176.094 0.002 0.000 1.055 203 V CA 3.235 65.544 62.300 0.014 0.000 1.038 203 V CB -0.825 31.020 31.823 0.037 0.000 0.651 203 V HN 0.709 nan 8.190 nan 0.000 0.450 204 E N 0.668 120.867 120.200 -0.001 0.000 2.265 204 E HA -0.122 4.229 4.350 0.002 0.000 0.196 204 E C 2.105 178.703 176.600 -0.004 0.000 0.996 204 E CA 1.241 57.641 56.400 -0.001 0.000 0.832 204 E CB -0.541 29.158 29.700 -0.002 0.000 0.756 204 E HN 0.626 nan 8.360 nan 0.000 0.491 205 A N 0.342 123.148 122.820 -0.023 0.000 2.067 205 A HA -0.025 4.296 4.320 0.002 0.000 0.217 205 A C 2.122 179.660 177.584 -0.077 0.000 1.156 205 A CA 1.177 53.192 52.037 -0.035 0.000 0.683 205 A CB -0.154 18.819 19.000 -0.045 0.000 0.808 205 A HN 0.242 nan 8.150 nan 0.000 0.455 206 V N -4.713 115.131 119.914 -0.116 0.000 3.643 206 V HA 0.435 4.556 4.120 0.002 0.000 0.280 206 V C 0.509 176.543 176.094 -0.100 0.000 1.351 206 V CA -0.010 62.157 62.300 -0.222 0.000 1.073 206 V CB -0.493 31.027 31.823 -0.505 0.000 0.863 206 V HN 0.331 nan 8.190 nan 0.000 0.436 207 M N 0.889 120.482 119.600 -0.011 0.000 2.436 207 M HA 0.604 5.085 4.480 0.002 0.000 0.331 207 M C -1.383 174.964 176.300 0.079 0.000 1.135 207 M CA -0.668 54.651 55.300 0.031 0.000 0.987 207 M CB 2.490 35.111 32.600 0.034 0.000 1.687 207 M HN 0.304 nan 8.290 nan 0.000 0.445 208 Y N 2.712 122.979 120.300 -0.055 0.000 2.470 208 Y HA 0.624 5.175 4.550 0.002 0.000 0.341 208 Y C -1.597 174.277 175.900 -0.044 0.000 1.021 208 Y CA -1.133 56.941 58.100 -0.043 0.000 1.025 208 Y CB 1.887 40.323 38.460 -0.040 0.000 1.266 208 Y HN 0.710 nan 8.280 nan 0.000 0.448 209 M N 5.620 124.856 119.600 -0.606 0.000 2.181 209 M HA 0.662 5.143 4.480 0.002 0.000 0.323 209 M C -0.027 175.999 176.300 -0.456 0.000 1.004 209 M CA 0.516 55.601 55.300 -0.358 0.000 0.941 209 M CB 1.255 33.704 32.600 -0.253 0.000 1.579 209 M HN 0.905 nan 8.290 nan 0.000 0.427 210 G N 1.747 110.486 108.800 -0.102 0.000 3.465 210 G HA2 0.026 3.988 3.960 0.002 0.000 0.219 210 G HA3 0.026 3.988 3.960 0.002 0.000 0.219 210 G C -0.086 174.902 174.900 0.147 0.000 0.984 210 G CA 0.157 45.277 45.100 0.034 0.000 0.864 210 G HN 0.915 nan 8.290 nan 0.000 0.485 211 T N -0.176 114.507 114.554 0.214 0.000 2.942 211 T HA 0.537 4.888 4.350 0.002 0.000 0.327 211 T C 0.518 175.244 174.700 0.044 0.000 1.360 211 T CA -0.422 61.739 62.100 0.101 0.000 1.055 211 T CB 1.252 70.183 68.868 0.105 0.000 1.261 211 T HN 0.211 nan 8.240 nan 0.000 0.485 212 L N 1.961 123.121 121.223 -0.105 0.000 2.446 212 L HA 0.307 4.648 4.340 0.002 0.000 0.219 212 L C 1.382 178.273 176.870 0.035 0.000 1.116 212 L CA 0.097 54.830 54.840 -0.179 0.000 0.844 212 L CB 0.169 41.818 42.059 -0.683 0.000 0.970 212 L HN 0.520 nan 8.230 nan 0.000 0.457 213 S N -0.992 114.750 115.700 0.070 0.000 2.430 213 S HA 0.082 4.553 4.470 0.002 0.000 0.289 213 S C 0.801 175.414 174.600 0.021 0.000 1.143 213 S CA -0.547 57.749 58.200 0.160 0.000 1.067 213 S CB 0.628 63.934 63.200 0.177 0.000 0.964 213 S HN 0.199 nan 8.310 nan 0.000 0.485 214 Y N 4.596 124.660 120.300 -0.392 0.000 2.242 214 Y HA -0.048 4.503 4.550 0.002 0.000 0.291 214 Y C 1.637 177.310 175.900 -0.378 0.000 1.137 214 Y CA 1.615 59.367 58.100 -0.580 0.000 1.181 214 Y CB -0.468 37.289 38.460 -1.172 0.000 0.989 214 Y HN 0.700 nan 8.280 nan 0.000 0.527 215 D N -0.123 120.139 120.400 -0.230 0.000 2.149 215 D HA -0.182 4.459 4.640 0.002 0.000 0.198 215 D C 1.765 177.974 176.300 -0.153 0.000 0.990 215 D CA 1.321 55.187 54.000 -0.224 0.000 0.839 215 D CB -0.327 40.414 40.800 -0.097 0.000 0.948 215 D HN 0.328 nan 8.370 nan 0.000 0.460 216 N N 0.231 118.884 118.700 -0.078 0.000 2.166 216 N HA -0.110 4.632 4.740 0.002 0.000 0.186 216 N C 1.674 177.133 175.510 -0.085 0.000 1.019 216 N CA 0.231 53.253 53.050 -0.048 0.000 0.856 216 N CB -0.335 38.154 38.487 0.003 0.000 0.993 216 N HN 0.135 nan 8.380 nan 0.000 0.426 217 L N 1.163 122.297 121.223 -0.147 0.000 2.141 217 L HA -0.023 4.318 4.340 0.002 0.000 0.209 217 L C 1.628 178.418 176.870 -0.134 0.000 1.094 217 L CA 1.665 56.381 54.840 -0.206 0.000 0.763 217 L CB -0.270 41.605 42.059 -0.307 0.000 0.908 217 L HN 0.009 nan 8.230 nan 0.000 0.437 218 K N -1.184 119.090 120.400 -0.210 0.000 2.103 218 K HA -0.079 4.242 4.320 0.002 0.000 0.204 218 K C 1.893 178.474 176.600 -0.031 0.000 1.052 218 K CA 1.717 57.901 56.287 -0.171 0.000 0.945 218 K CB -0.219 32.040 32.500 -0.401 0.000 0.722 218 K HN 0.577 nan 8.250 nan 0.000 0.443 219 T N -2.589 111.926 114.554 -0.065 0.000 3.035 219 T HA 0.178 4.529 4.350 0.002 0.000 0.259 219 T C 0.728 175.405 174.700 -0.037 0.000 1.078 219 T CA 0.367 62.430 62.100 -0.061 0.000 1.132 219 T CB 0.496 69.329 68.868 -0.058 0.000 0.900 219 T HN 0.224 nan 8.240 nan 0.000 0.480 220 G N 0.037 108.847 108.800 0.018 0.000 2.873 220 G HA2 0.335 4.296 3.960 0.002 0.000 0.507 220 G HA3 0.335 4.296 3.960 0.002 0.000 0.507 220 G C -1.352 173.576 174.900 0.048 0.000 1.440 220 G CA -0.670 44.470 45.100 0.066 0.000 1.016 220 G HN 0.420 nan 8.290 nan 0.000 0.615 221 V N 1.545 121.499 119.914 0.066 0.000 2.555 221 V HA 0.781 4.902 4.120 0.002 0.000 0.302 221 V C 0.869 177.012 176.094 0.082 0.000 1.038 221 V CA -0.360 61.980 62.300 0.067 0.000 0.887 221 V CB 1.899 33.768 31.823 0.076 0.000 0.991 221 V HN 1.175 nan 8.190 nan 0.000 0.434 222 S N 5.591 121.333 115.700 0.070 0.000 2.499 222 S HA 0.651 5.122 4.470 0.002 0.000 0.275 222 S C -0.490 174.149 174.600 0.065 0.000 1.257 222 S CA -0.466 57.771 58.200 0.062 0.000 1.050 222 S CB -0.166 63.062 63.200 0.047 0.000 0.937 222 S HN 0.618 nan 8.310 nan 0.000 0.490 223 I N 2.163 122.769 120.570 0.060 0.000 2.686 223 I HA 0.619 4.790 4.170 0.002 0.000 0.295 223 I C -2.982 173.156 176.117 0.036 0.000 1.114 223 I CA -3.071 58.259 61.300 0.050 0.000 1.038 223 I CB 1.971 40.006 38.000 0.060 0.000 1.238 223 I HN 0.336 nan 8.210 nan 0.000 0.420 224 P HA 0.069 nan 4.420 nan 0.000 0.269 224 P C -0.997 176.312 177.300 0.015 0.000 1.217 224 P CA -0.222 62.887 63.100 0.016 0.000 0.783 224 P CB 0.486 32.191 31.700 0.008 0.000 0.898 225 C N 2.770 122.076 119.300 0.010 0.000 2.431 225 C HA 0.245 4.706 4.460 0.002 0.000 0.321 225 C C 1.837 176.824 174.990 -0.004 0.000 1.202 225 C CA -0.437 58.586 59.018 0.009 0.000 1.398 225 C CB 0.092 27.842 27.740 0.017 0.000 2.047 225 C HN 0.630 nan 8.230 nan 0.000 0.465 226 V N 3.225 123.136 119.914 -0.005 0.000 2.511 226 V HA -0.249 3.872 4.120 0.002 0.000 0.257 226 V C 2.262 178.339 176.094 -0.028 0.000 1.088 226 V CA 2.851 65.143 62.300 -0.013 0.000 1.098 226 V CB -2.241 29.577 31.823 -0.008 0.000 0.674 226 V HN 1.167 nan 8.190 nan 0.000 0.470 227 C N 0.268 119.543 119.300 -0.041 0.000 2.443 227 C HA 0.496 4.957 4.460 0.002 0.000 0.290 227 C C 2.378 177.318 174.990 -0.084 0.000 1.476 227 C CA 0.223 59.186 59.018 -0.090 0.000 1.772 227 C CB -1.215 26.434 27.740 -0.153 0.000 1.714 227 C HN 1.492 nan 8.230 nan 0.000 0.562 228 G N 0.223 108.995 108.800 -0.048 0.000 2.284 228 G HA2 -0.171 3.790 3.960 0.002 0.000 0.216 228 G HA3 -0.171 3.790 3.960 0.002 0.000 0.216 228 G C 0.313 175.199 174.900 -0.024 0.000 1.009 228 G CA 0.062 45.141 45.100 -0.036 0.000 0.625 228 G HN 0.666 nan 8.290 nan 0.000 0.501 229 R N 0.729 121.213 120.500 -0.026 0.000 2.583 229 R HA 0.522 4.863 4.340 0.002 0.000 0.268 229 R C -0.873 175.432 176.300 0.009 0.000 1.101 229 R CA -0.501 55.595 56.100 -0.006 0.000 1.180 229 R CB 0.395 30.695 30.300 -0.000 0.000 1.128 229 R HN 0.111 nan 8.270 nan 0.000 0.568 230 D N 0.274 120.685 120.400 0.018 0.000 2.249 230 D HA 0.338 4.980 4.640 0.002 0.000 0.246 230 D C -0.525 175.797 176.300 0.037 0.000 1.114 230 D CA 0.095 54.110 54.000 0.026 0.000 0.854 230 D CB 1.718 42.533 40.800 0.026 0.000 1.132 230 D HN 0.523 nan 8.370 nan 0.000 0.461 231 A N 2.003 124.849 122.820 0.042 0.000 2.263 231 A HA 0.769 5.090 4.320 0.002 0.000 0.318 231 A C -0.088 177.535 177.584 0.065 0.000 1.111 231 A CA -0.457 51.613 52.037 0.054 0.000 0.901 231 A CB 1.050 20.082 19.000 0.052 0.000 1.280 231 A HN 0.419 nan 8.150 nan 0.000 0.503 232 T N 1.004 115.609 114.554 0.086 0.000 2.841 232 T HA 0.497 4.848 4.350 0.002 0.000 0.285 232 T C -0.712 174.074 174.700 0.143 0.000 0.991 232 T CA -0.246 61.920 62.100 0.111 0.000 0.966 232 T CB 1.190 70.129 68.868 0.119 0.000 0.962 232 T HN 0.622 nan 8.240 nan 0.000 0.438 233 Q N 2.987 122.864 119.800 0.128 0.000 2.316 233 Q HA 0.615 4.956 4.340 0.002 0.000 0.264 233 Q C -1.618 174.461 176.000 0.132 0.000 0.987 233 Q CA -0.841 55.014 55.803 0.088 0.000 0.852 233 Q CB 1.000 29.788 28.738 0.084 0.000 1.287 233 Q HN 0.813 nan 8.270 nan 0.000 0.448 234 Y N 1.290 121.591 120.300 0.002 0.000 2.588 234 Y HA 0.564 5.115 4.550 0.002 0.000 0.343 234 Y C -1.856 174.042 175.900 -0.003 0.000 1.065 234 Y CA -1.599 56.489 58.100 -0.020 0.000 1.038 234 Y CB 0.794 39.248 38.460 -0.010 0.000 1.297 234 Y HN 0.515 nan 8.280 nan 0.000 0.467 235 L N 2.705 124.009 121.223 0.135 0.000 2.361 235 L HA 0.346 4.688 4.340 0.002 0.000 0.278 235 L C 0.019 177.045 176.870 0.261 0.000 1.113 235 L CA 0.154 55.060 54.840 0.109 0.000 0.849 235 L CB 1.107 43.211 42.059 0.076 0.000 1.155 235 L HN 0.881 nan 8.230 nan 0.000 0.452 236 V N 3.663 123.628 119.914 0.086 0.000 2.575 236 V HA 0.146 4.267 4.120 0.002 0.000 0.242 236 V C 0.518 176.664 176.094 0.087 0.000 1.045 236 V CA 0.766 63.121 62.300 0.092 0.000 1.065 236 V CB -0.174 31.630 31.823 -0.032 0.000 0.717 236 V HN 0.890 nan 8.190 nan 0.000 0.467 237 Q N -0.047 119.819 119.800 0.109 0.000 2.391 237 Q HA 0.519 4.861 4.340 0.002 0.000 0.279 237 Q C -1.739 174.358 176.000 0.161 0.000 1.028 237 Q CA -0.582 55.284 55.803 0.105 0.000 0.836 237 Q CB 2.304 31.058 28.738 0.026 0.000 1.414 237 Q HN 0.261 nan 8.270 nan 0.000 0.397 238 Q N 1.867 121.789 119.800 0.204 0.000 2.263 238 Q HA 0.354 4.695 4.340 0.002 0.000 0.266 238 Q C -2.058 174.014 176.000 0.121 0.000 1.002 238 Q CA -0.156 55.747 55.803 0.167 0.000 0.790 238 Q CB 2.080 30.963 28.738 0.241 0.000 1.272 238 Q HN 0.598 nan 8.270 nan 0.000 0.435 239 E N 2.396 122.629 120.200 0.056 0.000 2.267 239 E HA 0.646 4.997 4.350 0.002 0.000 0.248 239 E C -1.379 175.218 176.600 -0.004 0.000 0.899 239 E CA -0.432 55.989 56.400 0.035 0.000 0.764 239 E CB 1.400 31.113 29.700 0.022 0.000 1.227 239 E HN 0.710 nan 8.360 nan 0.000 0.421 240 S N 0.016 115.711 115.700 -0.009 0.000 2.643 240 S HA 0.181 4.652 4.470 0.002 0.000 0.266 240 S C 0.357 174.949 174.600 -0.013 0.000 1.130 240 S CA -0.538 57.623 58.200 -0.065 0.000 0.817 240 S CB 0.963 64.040 63.200 -0.206 0.000 1.107 240 S HN 0.309 nan 8.310 nan 0.000 0.471 241 S N -0.362 115.349 115.700 0.019 0.000 2.548 241 S HA 0.492 4.963 4.470 0.002 0.000 0.215 241 S C 0.180 174.935 174.600 0.259 0.000 0.976 241 S CA 0.089 58.374 58.200 0.142 0.000 0.908 241 S CB -1.017 62.294 63.200 0.184 0.000 0.781 241 S HN 1.612 nan 8.310 nan 0.000 0.519 242 F N -0.685 119.299 119.950 0.057 0.000 2.770 242 F HA 0.736 5.265 4.527 0.002 0.000 0.313 242 F C -1.630 174.191 175.800 0.035 0.000 1.154 242 F CA -1.380 56.666 58.000 0.076 0.000 0.923 242 F CB 1.351 40.418 39.000 0.112 0.000 1.301 242 F HN 0.098 nan 8.300 nan 0.000 0.449 243 V N 0.630 120.560 119.914 0.028 0.000 2.925 243 V HA 0.735 4.856 4.120 0.002 0.000 0.311 243 V C -1.329 174.859 176.094 0.155 0.000 1.104 243 V CA -0.932 61.266 62.300 -0.170 0.000 0.954 243 V CB 1.897 33.424 31.823 -0.492 0.000 1.022 243 V HN 1.248 nan 8.190 nan 0.000 0.427 244 M N 5.250 124.887 119.600 0.063 0.000 2.181 244 M HA 0.670 5.151 4.480 0.002 0.000 0.323 244 M C -1.552 174.695 176.300 -0.090 0.000 1.004 244 M CA -0.590 54.638 55.300 -0.120 0.000 0.941 244 M CB 1.823 34.340 32.600 -0.137 0.000 1.579 244 M HN 0.752 nan 8.290 nan 0.000 0.427 245 M N 3.395 122.948 119.600 -0.077 0.000 2.227 245 M HA 0.468 4.950 4.480 0.002 0.000 0.335 245 M C -0.939 175.336 176.300 -0.041 0.000 1.053 245 M CA -0.277 55.043 55.300 0.034 0.000 0.973 245 M CB 1.225 33.912 32.600 0.144 0.000 1.623 245 M HN 0.586 nan 8.290 nan 0.000 0.434 246 S N 1.649 117.345 115.700 -0.007 0.000 2.638 246 S HA 1.011 5.483 4.470 0.002 0.000 0.302 246 S C -0.788 173.793 174.600 -0.033 0.000 1.096 246 S CA -0.766 57.405 58.200 -0.050 0.000 0.953 246 S CB 2.478 65.641 63.200 -0.061 0.000 1.107 246 S HN 0.827 nan 8.310 nan 0.000 0.503 247 A N 1.323 124.113 122.820 -0.050 0.000 2.597 247 A HA 0.763 5.084 4.320 0.002 0.000 0.292 247 A C -3.353 174.209 177.584 -0.037 0.000 1.057 247 A CA -1.366 50.645 52.037 -0.044 0.000 0.674 247 A CB 0.259 19.229 19.000 -0.049 0.000 1.278 247 A HN 0.509 nan 8.150 nan 0.000 0.416 248 P HA 0.307 nan 4.420 nan 0.000 0.267 248 P C -2.499 174.802 177.300 0.002 0.000 1.200 248 P CA -0.376 62.712 63.100 -0.019 0.000 0.772 248 P CB -0.289 31.403 31.700 -0.014 0.000 0.855 249 P HA 0.173 nan 4.420 nan 0.000 0.260 249 P C -0.875 176.461 177.300 0.060 0.000 1.185 249 P CA 1.025 64.166 63.100 0.069 0.000 0.763 249 P CB 0.017 31.794 31.700 0.128 0.000 0.776 250 A N 2.693 125.552 122.820 0.064 0.000 2.606 250 A HA 0.445 4.766 4.320 0.002 0.000 0.293 250 A C -0.739 176.904 177.584 0.098 0.000 1.082 250 A CA -0.740 51.337 52.037 0.067 0.000 0.685 250 A CB 1.110 20.142 19.000 0.054 0.000 1.284 250 A HN 0.331 nan 8.150 nan 0.000 0.408 251 E N 0.388 120.638 120.200 0.084 0.000 2.415 251 E HA 0.283 4.634 4.350 0.002 0.000 0.263 251 E C -1.494 175.208 176.600 0.170 0.000 0.995 251 E CA 0.926 57.374 56.400 0.079 0.000 0.915 251 E CB 0.665 30.379 29.700 0.024 0.000 0.951 251 E HN 0.527 nan 8.360 nan 0.000 0.449 252 Y N 0.983 121.268 120.300 -0.025 0.000 2.519 252 Y HA 0.241 4.792 4.550 0.002 0.000 0.336 252 Y C -0.811 175.068 175.900 -0.035 0.000 1.089 252 Y CA -0.996 57.097 58.100 -0.011 0.000 1.025 252 Y CB 1.505 39.977 38.460 0.021 0.000 1.318 252 Y HN 0.338 nan 8.280 nan 0.000 0.452 253 K N 5.656 125.733 120.400 -0.538 0.000 2.183 253 K HA 0.630 4.951 4.320 0.002 0.000 0.274 253 K C -1.752 174.605 176.600 -0.406 0.000 1.009 253 K CA -0.437 55.630 56.287 -0.367 0.000 0.888 253 K CB 0.650 32.981 32.500 -0.282 0.000 1.078 253 K HN 0.760 nan 8.250 nan 0.000 0.459 254 L N 4.281 125.440 121.223 -0.108 0.000 2.287 254 L HA 0.345 4.686 4.340 0.002 0.000 0.287 254 L C -0.439 176.484 176.870 0.089 0.000 1.022 254 L CA -0.715 54.048 54.840 -0.128 0.000 0.814 254 L CB 1.757 43.702 42.059 -0.190 0.000 1.217 254 L HN 0.666 nan 8.230 nan 0.000 0.420 255 Q N 2.244 122.141 119.800 0.162 0.000 2.312 255 Q HA 0.317 4.658 4.340 0.002 0.000 0.263 255 Q C -0.896 175.317 176.000 0.355 0.000 0.995 255 Q CA -0.553 55.380 55.803 0.217 0.000 0.853 255 Q CB 1.926 30.737 28.738 0.123 0.000 1.300 255 Q HN 0.447 nan 8.270 nan 0.000 0.448 256 Q N 0.922 120.869 119.800 0.244 0.000 2.386 256 Q HA 0.228 4.569 4.340 0.002 0.000 0.282 256 Q C 0.669 176.741 176.000 0.119 0.000 1.050 256 Q CA 1.129 57.024 55.803 0.153 0.000 0.918 256 Q CB 0.415 29.207 28.738 0.091 0.000 1.266 256 Q HN 1.038 nan 8.270 nan 0.000 0.423 257 G N 0.777 109.606 108.800 0.048 0.000 2.179 257 G HA2 -0.319 3.642 3.960 0.002 0.000 0.260 257 G HA3 -0.319 3.642 3.960 0.002 0.000 0.260 257 G C 0.629 175.606 174.900 0.129 0.000 0.977 257 G CA 0.698 45.835 45.100 0.062 0.000 0.641 257 G HN 0.735 nan 8.290 nan 0.000 0.533 258 T N -2.370 112.323 114.554 0.231 0.000 3.043 258 T HA 0.617 4.969 4.350 0.002 0.000 0.272 258 T C 0.370 175.384 174.700 0.523 0.000 0.990 258 T CA 0.694 63.002 62.100 0.347 0.000 0.897 258 T CB 0.085 69.163 68.868 0.351 0.000 1.111 258 T HN 1.608 nan 8.240 nan 0.000 0.529 259 F N -1.648 118.383 119.950 0.134 0.000 2.711 259 F HA 0.654 5.182 4.527 0.002 0.000 0.313 259 F C -0.194 175.597 175.800 -0.014 0.000 1.141 259 F CA -1.507 56.487 58.000 -0.010 0.000 0.941 259 F CB 0.947 39.829 39.000 -0.196 0.000 1.349 259 F HN -0.181 nan 8.300 nan 0.000 0.464 260 L N 0.753 121.902 121.223 -0.123 0.000 2.121 260 L HA 0.236 4.577 4.340 0.002 0.000 0.200 260 L C 0.336 177.062 176.870 -0.241 0.000 1.077 260 L CA 1.200 55.937 54.840 -0.172 0.000 0.766 260 L CB 0.556 42.624 42.059 0.014 0.000 0.931 260 L HN 0.972 nan 8.230 nan 0.000 0.452 261 C N -3.042 116.328 119.300 0.117 0.000 3.295 261 C HA 0.870 5.331 4.460 0.002 0.000 0.341 261 C C -0.666 174.588 174.990 0.440 0.000 1.418 261 C CA -0.546 58.593 59.018 0.202 0.000 1.240 261 C CB 0.965 28.735 27.740 0.050 0.000 1.562 261 C HN 0.405 nan 8.230 nan 0.000 0.457 262 A N 0.889 123.821 122.820 0.188 0.000 2.564 262 A HA 0.935 5.256 4.320 0.002 0.000 0.291 262 A C -1.696 175.926 177.584 0.064 0.000 1.102 262 A CA -0.414 51.721 52.037 0.162 0.000 0.660 262 A CB 1.243 20.225 19.000 -0.030 0.000 1.283 262 A HN 1.480 nan 8.150 nan 0.000 0.430 263 N N 0.866 119.660 118.700 0.156 0.000 2.225 263 N HA 0.435 5.176 4.740 0.002 0.000 0.298 263 N C -1.141 174.503 175.510 0.222 0.000 1.076 263 N CA -0.568 52.609 53.050 0.213 0.000 0.792 263 N CB 2.677 41.376 38.487 0.353 0.000 1.498 263 N HN 0.828 nan 8.380 nan 0.000 0.474 264 E N 1.485 121.814 120.200 0.216 0.000 2.214 264 E HA 0.203 4.555 4.350 0.002 0.000 0.274 264 E C -1.670 175.080 176.600 0.250 0.000 0.977 264 E CA -0.663 55.867 56.400 0.217 0.000 0.827 264 E CB 1.600 31.400 29.700 0.166 0.000 1.130 264 E HN 0.653 nan 8.360 nan 0.000 0.394 265 Y N 2.585 122.894 120.300 0.015 0.000 2.327 265 Y HA 0.281 4.832 4.550 0.002 0.000 0.325 265 Y C -1.122 174.728 175.900 -0.083 0.000 0.999 265 Y CA -0.441 57.543 58.100 -0.193 0.000 1.195 265 Y CB 1.690 39.919 38.460 -0.386 0.000 1.132 265 Y HN 0.426 nan 8.280 nan 0.000 0.455 266 T N 4.579 118.867 114.554 -0.445 0.000 2.907 266 T HA 0.693 5.044 4.350 0.002 0.000 0.284 266 T C 0.228 174.656 174.700 -0.452 0.000 1.004 266 T CA 0.460 62.388 62.100 -0.287 0.000 1.063 266 T CB 1.210 69.994 68.868 -0.140 0.000 0.992 266 T HN 1.192 nan 8.240 nan 0.000 0.483 267 G N 3.030 111.703 108.800 -0.211 0.000 2.568 267 G HA2 -0.135 3.826 3.960 0.002 0.000 0.222 267 G HA3 -0.135 3.826 3.960 0.002 0.000 0.222 267 G C -0.452 174.433 174.900 -0.026 0.000 1.321 267 G CA -0.056 44.955 45.100 -0.148 0.000 0.893 267 G HN 1.070 nan 8.290 nan 0.000 0.569 268 N N -1.509 117.219 118.700 0.048 0.000 3.184 268 N HA 0.573 5.315 4.740 0.002 0.000 0.353 268 N C 1.227 176.922 175.510 0.309 0.000 1.441 268 N CA 0.171 53.344 53.050 0.205 0.000 0.723 268 N CB -0.287 38.289 38.487 0.148 0.000 1.547 268 N HN 1.190 nan 8.380 nan 0.000 0.624 269 Y N -0.425 119.965 120.300 0.151 0.000 2.070 269 Y HA -0.084 4.468 4.550 0.002 0.000 0.280 269 Y C 1.876 177.853 175.900 0.129 0.000 1.148 269 Y CA 1.775 59.960 58.100 0.141 0.000 1.125 269 Y CB -0.406 38.094 38.460 0.067 0.000 0.975 269 Y HN 0.469 nan 8.280 nan 0.000 0.492 270 Q N -0.737 118.667 119.800 -0.660 0.000 2.230 270 Q HA -0.016 4.325 4.340 0.002 0.000 0.202 270 Q C 0.831 176.729 176.000 -0.171 0.000 0.963 270 Q CA 1.128 56.612 55.803 -0.532 0.000 0.866 270 Q CB 0.064 28.402 28.738 -0.668 0.000 0.931 270 Q HN 0.500 nan 8.270 nan 0.000 0.452 271 C N 1.141 120.372 119.300 -0.115 0.000 2.513 271 C HA 0.434 4.895 4.460 0.002 0.000 0.281 271 C C 0.799 175.736 174.990 -0.088 0.000 1.501 271 C CA -1.063 57.907 59.018 -0.080 0.000 1.749 271 C CB -0.500 27.183 27.740 -0.094 0.000 2.955 271 C HN 0.267 nan 8.230 nan 0.000 0.532 272 G N -0.321 108.453 108.800 -0.043 0.000 2.425 272 G HA2 0.543 4.505 3.960 0.002 0.000 0.302 272 G HA3 0.543 4.505 3.960 0.002 0.000 0.302 272 G C -1.339 173.407 174.900 -0.257 0.000 1.159 272 G CA 0.070 44.976 45.100 -0.325 0.000 0.865 272 G HN 0.633 nan 8.290 nan 0.000 0.515 273 H N -0.539 118.118 119.070 -0.689 0.000 2.947 273 H HA 0.478 5.036 4.556 0.002 0.000 0.354 273 H C -1.660 173.521 175.328 -0.245 0.000 1.085 273 H CA -0.662 55.234 56.048 -0.253 0.000 1.253 273 H CB 1.113 30.763 29.762 -0.185 0.000 1.757 273 H HN 0.456 nan 8.280 nan 0.000 0.523 274 Y N 2.548 122.678 120.300 -0.284 0.000 2.352 274 Y HA 0.466 5.017 4.550 0.002 0.000 0.326 274 Y C 0.676 176.487 175.900 -0.148 0.000 1.166 274 Y CA 0.100 58.184 58.100 -0.027 0.000 1.182 274 Y CB 1.960 40.511 38.460 0.152 0.000 1.216 274 Y HN 0.728 nan 8.280 nan 0.000 0.474 275 T N -1.252 113.438 114.554 0.227 0.000 2.896 275 T HA 0.397 4.748 4.350 0.002 0.000 0.297 275 T C -1.628 173.208 174.700 0.226 0.000 1.108 275 T CA -0.909 61.309 62.100 0.195 0.000 1.004 275 T CB 1.580 70.552 68.868 0.173 0.000 1.159 275 T HN 0.689 nan 8.240 nan 0.000 0.499 276 H N 0.261 119.394 119.070 0.104 0.000 2.472 276 H HA 0.711 5.269 4.556 0.002 0.000 0.338 276 H C -1.268 174.097 175.328 0.061 0.000 1.133 276 H CA -0.924 55.179 56.048 0.091 0.000 1.216 276 H CB 0.865 30.673 29.762 0.077 0.000 1.497 276 H HN 0.579 nan 8.280 nan 0.000 0.500 277 I N 3.620 123.896 120.570 -0.489 0.000 2.418 277 I HA 0.248 4.419 4.170 0.002 0.000 0.287 277 I C -0.169 175.783 176.117 -0.276 0.000 1.008 277 I CA -0.239 60.908 61.300 -0.255 0.000 1.104 277 I CB 1.887 39.763 38.000 -0.207 0.000 1.264 277 I HN 0.599 nan 8.210 nan 0.000 0.438 278 T N 4.911 119.425 114.554 -0.067 0.000 2.856 278 T HA 0.832 5.183 4.350 0.002 0.000 0.283 278 T C -0.635 174.009 174.700 -0.094 0.000 1.008 278 T CA -0.621 61.442 62.100 -0.063 0.000 0.997 278 T CB 1.087 69.990 68.868 0.059 0.000 0.992 278 T HN 0.637 nan 8.240 nan 0.000 0.454 279 A N 4.759 127.403 122.820 -0.293 0.000 2.269 279 A HA 0.659 4.980 4.320 0.002 0.000 0.302 279 A C 0.345 177.801 177.584 -0.214 0.000 1.266 279 A CA -0.391 51.469 52.037 -0.295 0.000 0.894 279 A CB 0.233 18.871 19.000 -0.603 0.000 1.147 279 A HN 0.936 nan 8.150 nan 0.000 0.537 280 K N 0.629 120.940 120.400 -0.150 0.000 2.479 280 K HA 0.226 4.547 4.320 0.002 0.000 0.284 280 K C 1.101 177.666 176.600 -0.057 0.000 0.968 280 K CA -0.191 55.987 56.287 -0.182 0.000 1.226 280 K CB 0.064 32.304 32.500 -0.434 0.000 3.370 280 K HN 0.622 nan 8.250 nan 0.000 1.103 281 E N 1.229 121.429 120.200 -0.000 0.000 2.347 281 E HA -0.068 4.283 4.350 0.002 0.000 0.196 281 E C 0.416 177.072 176.600 0.094 0.000 1.008 281 E CA 1.180 57.610 56.400 0.050 0.000 0.852 281 E CB 0.297 30.039 29.700 0.069 0.000 0.783 281 E HN 0.311 nan 8.360 nan 0.000 0.505 282 T N -0.595 114.060 114.554 0.168 0.000 2.711 282 T HA 0.477 4.828 4.350 0.002 0.000 0.302 282 T C -1.410 173.441 174.700 0.250 0.000 1.373 282 T CA -0.792 61.411 62.100 0.172 0.000 1.000 282 T CB 0.704 69.663 68.868 0.151 0.000 1.483 282 T HN 0.069 nan 8.240 nan 0.000 0.499 283 L N 2.699 124.050 121.223 0.213 0.000 2.331 283 L HA 0.426 4.767 4.340 0.002 0.000 0.278 283 L C -0.969 176.084 176.870 0.304 0.000 1.106 283 L CA -0.589 54.396 54.840 0.243 0.000 0.824 283 L CB 0.295 42.485 42.059 0.218 0.000 1.142 283 L HN 0.595 nan 8.230 nan 0.000 0.443 284 Y N 2.662 122.982 120.300 0.033 0.000 2.331 284 Y HA 0.370 4.921 4.550 0.002 0.000 0.338 284 Y C 0.263 176.184 175.900 0.034 0.000 0.976 284 Y CA -0.855 57.269 58.100 0.040 0.000 1.137 284 Y CB 1.311 39.798 38.460 0.044 0.000 1.172 284 Y HN 0.459 nan 8.280 nan 0.000 0.478 285 R N 4.955 125.531 120.500 0.126 0.000 2.215 285 R HA 0.553 4.894 4.340 0.002 0.000 0.337 285 R C -1.384 174.998 176.300 0.137 0.000 1.010 285 R CA -0.251 55.895 56.100 0.077 0.000 0.871 285 R CB 0.092 30.411 30.300 0.031 0.000 1.134 285 R HN 0.717 nan 8.270 nan 0.000 0.477 286 I N 3.730 124.415 120.570 0.192 0.000 2.312 286 I HA 0.168 4.339 4.170 0.002 0.000 0.290 286 I C -0.459 175.785 176.117 0.211 0.000 1.008 286 I CA -0.468 60.958 61.300 0.210 0.000 1.226 286 I CB 1.630 39.770 38.000 0.234 0.000 1.371 286 I HN 0.516 nan 8.210 nan 0.000 0.468 287 D N 6.057 126.591 120.400 0.222 0.000 2.404 287 D HA 0.441 5.083 4.640 0.002 0.000 0.267 287 D C 0.601 177.090 176.300 0.316 0.000 1.194 287 D CA 0.390 54.556 54.000 0.278 0.000 0.910 287 D CB 0.807 41.774 40.800 0.277 0.000 1.090 287 D HN 0.784 nan 8.370 nan 0.000 0.511 288 G N 3.033 111.972 108.800 0.230 0.000 2.596 288 G HA2 -0.322 3.640 3.960 0.002 0.000 0.304 288 G HA3 -0.322 3.640 3.960 0.002 0.000 0.304 288 G C 1.093 176.043 174.900 0.083 0.000 1.189 288 G CA 0.664 45.866 45.100 0.170 0.000 0.986 288 G HN 1.043 nan 8.290 nan 0.000 0.548 289 A N 0.140 122.945 122.820 -0.024 0.000 2.251 289 A HA 0.388 4.709 4.320 0.002 0.000 0.209 289 A C 0.948 178.405 177.584 -0.212 0.000 1.187 289 A CA 0.954 52.905 52.037 -0.143 0.000 0.823 289 A CB -0.300 18.567 19.000 -0.221 0.000 0.846 289 A HN 0.671 nan 8.150 nan 0.000 0.486 290 H N -0.930 118.174 119.070 0.058 0.000 2.481 290 H HA 0.539 5.096 4.556 0.002 0.000 0.339 290 H C -1.114 174.246 175.328 0.053 0.000 1.131 290 H CA -0.388 55.686 56.048 0.044 0.000 1.301 290 H CB 1.657 31.441 29.762 0.037 0.000 1.476 290 H HN 0.236 nan 8.280 nan 0.000 0.529 291 L N 1.301 122.608 121.223 0.141 0.000 2.422 291 L HA 0.424 4.765 4.340 0.002 0.000 0.264 291 L C -0.821 176.069 176.870 0.033 0.000 0.984 291 L CA -0.189 54.698 54.840 0.078 0.000 0.819 291 L CB 2.462 44.538 42.059 0.028 0.000 1.330 291 L HN 0.599 nan 8.230 nan 0.000 0.410 292 T N 3.299 117.856 114.554 0.006 0.000 2.921 292 T HA 0.514 4.865 4.350 0.002 0.000 0.297 292 T C -1.015 173.640 174.700 -0.075 0.000 1.013 292 T CA -0.789 61.300 62.100 -0.018 0.000 0.990 292 T CB 1.576 70.462 68.868 0.029 0.000 1.023 292 T HN 0.500 nan 8.240 nan 0.000 0.447 293 K N 3.619 123.946 120.400 -0.122 0.000 2.221 293 K HA 0.805 5.127 4.320 0.002 0.000 0.258 293 K C -0.343 176.235 176.600 -0.037 0.000 0.944 293 K CA -0.851 55.338 56.287 -0.163 0.000 0.823 293 K CB 1.817 34.127 32.500 -0.316 0.000 1.113 293 K HN 0.654 nan 8.250 nan 0.000 0.431 294 M N -1.122 118.492 119.600 0.024 0.000 2.520 294 M HA 0.260 4.741 4.480 0.002 0.000 0.280 294 M C 0.272 176.626 176.300 0.091 0.000 1.232 294 M CA -0.729 54.609 55.300 0.064 0.000 0.892 294 M CB 1.888 34.550 32.600 0.104 0.000 1.728 294 M HN 0.503 nan 8.290 nan 0.000 0.475 295 S N -0.171 115.577 115.700 0.080 0.000 2.387 295 S HA 0.002 4.473 4.470 0.002 0.000 0.226 295 S C 0.371 175.039 174.600 0.115 0.000 1.026 295 S CA 1.114 59.366 58.200 0.086 0.000 0.972 295 S CB -0.403 62.834 63.200 0.061 0.000 0.814 295 S HN 0.871 nan 8.310 nan 0.000 0.477 296 E N -1.116 119.156 120.200 0.119 0.000 2.413 296 E HA 0.597 4.948 4.350 0.002 0.000 0.277 296 E C -1.697 175.012 176.600 0.181 0.000 0.958 296 E CA -1.233 55.253 56.400 0.143 0.000 0.779 296 E CB 1.036 30.786 29.700 0.085 0.000 1.278 296 E HN 0.258 nan 8.360 nan 0.000 0.456 297 Y N 1.317 121.643 120.300 0.042 0.000 2.499 297 Y HA 0.598 5.149 4.550 0.002 0.000 0.347 297 Y C -1.482 174.413 175.900 -0.007 0.000 0.987 297 Y CA -0.890 57.227 58.100 0.028 0.000 1.044 297 Y CB 2.254 40.745 38.460 0.052 0.000 1.245 297 Y HN 0.694 nan 8.280 nan 0.000 0.461 298 K N 3.843 123.717 120.400 -0.876 0.000 2.601 298 K HA 0.712 5.034 4.320 0.002 0.000 0.249 298 K C -1.210 174.831 176.600 -0.932 0.000 0.966 298 K CA -0.351 55.540 56.287 -0.659 0.000 0.827 298 K CB 1.391 33.704 32.500 -0.311 0.000 1.178 298 K HN 1.020 nan 8.250 nan 0.000 0.437 299 G N 2.473 110.888 108.800 -0.641 0.000 2.428 299 G HA2 0.307 4.268 3.960 0.002 0.000 0.304 299 G HA3 0.307 4.268 3.960 0.002 0.000 0.304 299 G C -3.070 171.877 174.900 0.079 0.000 1.303 299 G CA -0.852 44.084 45.100 -0.273 0.000 0.825 299 G HN 0.329 nan 8.290 nan 0.000 0.484 300 P HA 0.308 nan 4.420 nan 0.000 0.256 300 P C -0.054 177.370 177.300 0.206 0.000 1.688 300 P CA 0.043 63.234 63.100 0.151 0.000 1.162 300 P CB 0.539 32.305 31.700 0.111 0.000 1.870 301 V N 3.639 123.680 119.914 0.212 0.000 2.607 301 V HA 0.211 4.333 4.120 0.002 0.000 0.289 301 V C 1.827 177.967 176.094 0.077 0.000 1.053 301 V CA 0.419 62.822 62.300 0.171 0.000 0.996 301 V CB 1.100 33.027 31.823 0.172 0.000 0.995 301 V HN 0.509 nan 8.190 nan 0.000 0.476 302 T N -1.799 112.809 114.554 0.090 0.000 2.954 302 T HA 0.263 4.614 4.350 0.002 0.000 0.252 302 T C 0.074 174.776 174.700 0.004 0.000 0.983 302 T CA -0.098 62.034 62.100 0.053 0.000 0.941 302 T CB 0.415 69.350 68.868 0.110 0.000 1.141 302 T HN 0.608 nan 8.240 nan 0.000 0.500 303 D N 0.943 121.345 120.400 0.003 0.000 2.990 303 D HA 0.544 5.186 4.640 0.002 0.000 0.227 303 D C -1.484 174.729 176.300 -0.146 0.000 1.249 303 D CA -0.314 53.623 54.000 -0.106 0.000 0.891 303 D CB 3.032 43.769 40.800 -0.105 0.000 1.647 303 D HN 0.086 nan 8.370 nan 0.000 0.530 304 V N 2.023 121.792 119.914 -0.241 0.000 2.588 304 V HA 0.475 4.596 4.120 0.002 0.000 0.304 304 V C -0.675 175.211 176.094 -0.348 0.000 1.042 304 V CA -0.757 61.411 62.300 -0.221 0.000 0.877 304 V CB 1.513 33.206 31.823 -0.217 0.000 0.996 304 V HN 0.373 nan 8.190 nan 0.000 0.425 305 F N 3.591 123.452 119.950 -0.147 0.000 2.425 305 F HA 0.743 5.271 4.527 0.002 0.000 0.331 305 F C -0.358 175.297 175.800 -0.242 0.000 1.085 305 F CA -0.469 57.506 58.000 -0.042 0.000 1.028 305 F CB 1.455 40.476 39.000 0.035 0.000 1.177 305 F HN 0.357 nan 8.300 nan 0.000 0.487 306 Y N 0.592 121.063 120.300 0.286 0.000 2.524 306 Y HA 0.395 4.946 4.550 0.002 0.000 0.347 306 Y C -0.234 175.784 175.900 0.197 0.000 1.005 306 Y CA -1.431 56.792 58.100 0.205 0.000 1.025 306 Y CB 1.770 40.290 38.460 0.100 0.000 1.275 306 Y HN 0.381 nan 8.280 nan 0.000 0.460 307 K N 1.429 122.034 120.400 0.342 0.000 2.168 307 K HA 0.382 4.703 4.320 0.002 0.000 0.258 307 K C -0.581 176.171 176.600 0.253 0.000 1.010 307 K CA -0.291 56.153 56.287 0.261 0.000 0.929 307 K CB 1.118 33.727 32.500 0.182 0.000 0.998 307 K HN 0.666 nan 8.250 nan 0.000 0.479 308 E N -0.494 119.829 120.200 0.204 0.000 2.423 308 E HA 0.241 4.592 4.350 0.002 0.000 0.280 308 E C -0.734 175.949 176.600 0.137 0.000 1.030 308 E CA -0.375 56.136 56.400 0.183 0.000 0.812 308 E CB 1.421 31.216 29.700 0.157 0.000 1.313 308 E HN 0.606 nan 8.360 nan 0.000 0.456 309 T N -1.500 113.131 114.554 0.129 0.000 3.464 309 T HA 0.396 4.748 4.350 0.002 0.000 0.222 309 T C -0.021 174.734 174.700 0.093 0.000 0.982 309 T CA 0.317 62.474 62.100 0.095 0.000 1.132 309 T CB 0.031 68.950 68.868 0.084 0.000 1.226 309 T HN 0.404 nan 8.240 nan 0.000 0.346 310 S N 0.170 115.935 115.700 0.109 0.000 2.614 310 S HA 0.631 5.103 4.470 0.002 0.000 0.275 310 S C -2.265 172.426 174.600 0.152 0.000 1.161 310 S CA -0.743 57.521 58.200 0.105 0.000 0.969 310 S CB 1.257 64.491 63.200 0.056 0.000 1.059 310 S HN 0.540 nan 8.310 nan 0.000 0.482 311 Y N 3.861 124.181 120.300 0.033 0.000 2.376 311 Y HA 0.676 5.227 4.550 0.002 0.000 0.340 311 Y C -0.421 175.483 175.900 0.006 0.000 0.965 311 Y CA -0.282 57.826 58.100 0.014 0.000 1.078 311 Y CB 1.856 40.322 38.460 0.009 0.000 1.193 311 Y HN 0.707 nan 8.280 nan 0.000 0.452 312 T N 1.916 116.059 114.554 -0.685 0.000 2.916 312 T HA 0.497 4.849 4.350 0.002 0.000 0.298 312 T C -0.145 174.129 174.700 -0.709 0.000 1.031 312 T CA -0.794 60.991 62.100 -0.526 0.000 0.993 312 T CB 1.123 69.852 68.868 -0.232 0.000 1.045 312 T HN 0.703 nan 8.240 nan 0.000 0.454 313 T N 0.000 114.284 114.554 -0.451 0.000 3.816 313 T HA 0.000 4.351 4.350 0.002 0.000 0.228 313 T CA 0.000 61.943 62.100 -0.262 0.000 1.349 313 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 313 T HN 0.000 nan 8.240 nan 0.000 0.658