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 1bko_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQFDKQYNSI IKDIINNGIS DEEFDVRTKW DSDGTPAHTL SVISKQMRFD DATA SEQUENCE NSEVPILTTK KVAWKTAIKE LLWIWQLKSN DVNDLNMMGV HIWDQWKQED DATA SEQUENCE GTIGHAYGFQ LGKKNRSLNG EKVDQVDYLL HQLKNNPSSR RHITMLWNPD DATA SEQUENCE ELDAMALTPC VYETQWYVKH GKLHLEVRAR SNDMALGNPF NVFQYNVLQR DATA SEQUENCE MIAQVTGYEL GEYIFNIGDC HVYTRHIDNL KIQMEREQFE APELWINPEV DATA SEQUENCE KDFYDFTIDD FKLINYKHGD KLLFEVAV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.890 174.700 0.316 0.000 1.109 2 T CA 0.000 62.294 62.100 0.323 0.000 1.349 2 T CB 0.000 69.157 68.868 0.482 0.000 0.612 3 Q N 0.637 120.625 119.800 0.313 0.000 2.212 3 Q HA 0.134 4.473 4.340 -0.002 0.000 0.199 3 Q C 1.265 177.503 176.000 0.395 0.000 0.950 3 Q CA 1.082 57.053 55.803 0.280 0.000 0.863 3 Q CB -0.271 28.588 28.738 0.203 0.000 0.944 3 Q HN 0.935 nan 8.270 nan 0.000 0.465 4 F N -0.301 119.873 119.950 0.373 0.000 2.594 4 F HA -0.409 4.117 4.527 -0.002 0.000 0.577 4 F C 0.401 176.385 175.800 0.308 0.000 0.509 4 F CA 1.987 60.228 58.000 0.402 0.000 0.935 4 F CB -1.247 37.788 39.000 0.059 0.000 1.720 4 F HN 0.192 nan 8.300 nan 0.000 0.260 5 D N 0.210 120.668 120.400 0.096 0.000 2.106 5 D HA -0.067 4.572 4.640 -0.002 0.000 0.203 5 D C 1.868 178.219 176.300 0.084 0.000 0.977 5 D CA 1.721 55.721 54.000 -0.000 0.000 0.844 5 D CB -0.207 40.634 40.800 0.068 0.000 1.002 5 D HN 0.336 nan 8.370 nan 0.000 0.461 6 K N 0.598 121.068 120.400 0.118 0.000 2.074 6 K HA -0.170 4.149 4.320 -0.002 0.000 0.209 6 K C 2.153 178.814 176.600 0.103 0.000 1.048 6 K CA 1.179 57.526 56.287 0.101 0.000 0.926 6 K CB -0.099 32.460 32.500 0.099 0.000 0.713 6 K HN 0.193 nan 8.250 nan 0.000 0.444 7 Q N -1.108 118.789 119.800 0.161 0.000 2.046 7 Q HA -0.167 4.172 4.340 -0.002 0.000 0.200 7 Q C 1.964 178.045 176.000 0.135 0.000 0.975 7 Q CA 1.529 57.425 55.803 0.155 0.000 0.836 7 Q CB -0.247 28.629 28.738 0.230 0.000 0.896 7 Q HN 0.371 nan 8.270 nan 0.000 0.428 8 Y N 1.950 122.229 120.300 -0.034 0.000 2.114 8 Y HA -0.287 4.262 4.550 -0.002 0.000 0.282 8 Y C 1.688 177.555 175.900 -0.054 0.000 1.165 8 Y CA 1.834 59.862 58.100 -0.120 0.000 1.148 8 Y CB -0.374 37.824 38.460 -0.437 0.000 0.972 8 Y HN 0.154 nan 8.280 nan 0.000 0.504 9 N N -0.798 117.897 118.700 -0.010 0.000 2.025 9 N HA -0.230 4.509 4.740 -0.002 0.000 0.194 9 N C 1.960 177.417 175.510 -0.089 0.000 1.044 9 N CA 1.566 54.580 53.050 -0.060 0.000 0.851 9 N CB -0.347 38.158 38.487 0.029 0.000 1.036 9 N HN 0.257 nan 8.380 nan 0.000 0.422 10 S N 0.915 116.594 115.700 -0.035 0.000 2.380 10 S HA -0.158 4.311 4.470 -0.002 0.000 0.229 10 S C 1.957 176.525 174.600 -0.053 0.000 1.043 10 S CA 1.124 59.307 58.200 -0.028 0.000 1.038 10 S CB -0.232 62.968 63.200 -0.001 0.000 0.872 10 S HN 0.244 nan 8.310 nan 0.000 0.456 11 I N 0.941 121.461 120.570 -0.084 0.000 2.333 11 I HA -0.110 4.059 4.170 -0.002 0.000 0.246 11 I C 1.936 177.978 176.117 -0.126 0.000 1.106 11 I CA 0.673 61.920 61.300 -0.089 0.000 1.411 11 I CB -0.314 37.643 38.000 -0.072 0.000 1.082 11 I HN 0.229 nan 8.210 nan 0.000 0.420 12 I N 1.073 121.508 120.570 -0.226 0.000 2.127 12 I HA -0.329 3.840 4.170 -0.002 0.000 0.241 12 I C 2.498 178.560 176.117 -0.092 0.000 1.075 12 I CA 1.741 62.920 61.300 -0.202 0.000 1.334 12 I CB -1.257 36.567 38.000 -0.293 0.000 1.040 12 I HN 0.311 nan 8.210 nan 0.000 0.405 13 K N 0.718 121.072 120.400 -0.076 0.000 2.209 13 K HA -0.245 4.074 4.320 -0.002 0.000 0.204 13 K C 1.725 178.312 176.600 -0.022 0.000 1.048 13 K CA 1.807 58.075 56.287 -0.032 0.000 0.940 13 K CB -0.060 32.426 32.500 -0.024 0.000 0.729 13 K HN 0.196 nan 8.250 nan 0.000 0.451 14 D N 0.176 120.557 120.400 -0.032 0.000 2.234 14 D HA -0.044 4.595 4.640 -0.002 0.000 0.205 14 D C 1.670 177.962 176.300 -0.013 0.000 0.962 14 D CA 0.730 54.718 54.000 -0.020 0.000 0.855 14 D CB 0.176 40.962 40.800 -0.023 0.000 0.951 14 D HN 0.256 nan 8.370 nan 0.000 0.500 15 I N 0.152 120.711 120.570 -0.018 0.000 2.406 15 I HA -0.108 4.061 4.170 -0.002 0.000 0.249 15 I C 1.936 178.061 176.117 0.013 0.000 1.122 15 I CA 0.536 61.834 61.300 -0.002 0.000 1.431 15 I CB -0.066 37.931 38.000 -0.004 0.000 1.087 15 I HN 0.044 nan 8.210 nan 0.000 0.424 16 I N 1.201 121.779 120.570 0.012 0.000 2.916 16 I HA -0.208 3.961 4.170 -0.002 0.000 0.267 16 I C 1.567 177.697 176.117 0.021 0.000 1.263 16 I CA 0.962 62.278 61.300 0.026 0.000 1.471 16 I CB -0.413 37.604 38.000 0.028 0.000 1.089 16 I HN 0.338 nan 8.210 nan 0.000 0.468 17 N N 0.047 118.755 118.700 0.013 0.000 2.564 17 N HA 0.052 4.791 4.740 -0.002 0.000 0.202 17 N C 0.897 176.413 175.510 0.010 0.000 1.052 17 N CA 0.641 53.697 53.050 0.011 0.000 0.872 17 N CB 0.183 38.674 38.487 0.007 0.000 1.303 17 N HN 0.187 nan 8.380 nan 0.000 0.440 18 N N 0.370 119.075 118.700 0.007 0.000 2.291 18 N HA 0.175 4.914 4.740 -0.002 0.000 0.244 18 N C 0.394 175.910 175.510 0.009 0.000 1.216 18 N CA -0.067 52.987 53.050 0.006 0.000 0.879 18 N CB 1.683 40.171 38.487 0.002 0.000 1.167 18 N HN 0.059 nan 8.380 nan 0.000 0.515 19 G N 0.640 109.449 108.800 0.015 0.000 2.667 19 G HA2 0.456 4.415 3.960 -0.002 0.000 0.250 19 G HA3 0.456 4.415 3.960 -0.002 0.000 0.250 19 G C -0.256 174.658 174.900 0.023 0.000 1.212 19 G CA -0.108 45.004 45.100 0.020 0.000 0.874 19 G HN 0.144 nan 8.290 nan 0.000 0.561 20 I N 0.337 120.924 120.570 0.028 0.000 2.499 20 I HA 0.245 4.414 4.170 -0.002 0.000 0.288 20 I C 0.508 176.650 176.117 0.043 0.000 1.048 20 I CA -0.568 60.751 61.300 0.031 0.000 1.062 20 I CB 2.280 40.298 38.000 0.029 0.000 1.238 20 I HN 0.675 nan 8.210 nan 0.000 0.426 21 S N 3.445 119.171 115.700 0.043 0.000 2.694 21 S HA 0.401 4.870 4.470 -0.002 0.000 0.278 21 S C -0.034 174.612 174.600 0.077 0.000 1.152 21 S CA -0.416 57.815 58.200 0.052 0.000 1.010 21 S CB 1.326 64.541 63.200 0.026 0.000 1.104 21 S HN 0.761 nan 8.310 nan 0.000 0.547 22 D N -1.719 118.725 120.400 0.073 0.000 2.785 22 D HA 0.173 4.812 4.640 -0.002 0.000 0.324 22 D C 0.113 176.354 176.300 -0.100 0.000 1.523 22 D CA -0.163 53.957 54.000 0.200 0.000 0.789 22 D CB -0.120 40.877 40.800 0.329 0.000 1.171 22 D HN 0.438 nan 8.370 nan 0.000 0.447 23 E N 1.507 121.479 120.200 -0.380 0.000 2.118 23 E HA -0.205 4.144 4.350 -0.002 0.000 0.195 23 E C 1.267 177.616 176.600 -0.419 0.000 0.992 23 E CA 1.478 57.447 56.400 -0.718 0.000 0.804 23 E CB -0.174 29.294 29.700 -0.387 0.000 0.741 23 E HN 0.662 nan 8.360 nan 0.000 0.458 24 E N -0.382 119.585 120.200 -0.389 0.000 2.405 24 E HA 0.015 4.364 4.350 -0.002 0.000 0.194 24 E C -0.613 175.546 176.600 -0.735 0.000 1.149 24 E CA 0.204 56.295 56.400 -0.515 0.000 0.933 24 E CB -0.233 29.100 29.700 -0.612 0.000 1.028 24 E HN 0.039 nan 8.360 nan 0.000 0.487 25 F N 0.813 120.719 119.950 -0.074 0.000 2.631 25 F HA 0.270 4.796 4.527 -0.002 0.000 0.308 25 F C 0.033 175.867 175.800 0.056 0.000 1.097 25 F CA -1.482 56.512 58.000 -0.010 0.000 0.952 25 F CB 1.585 40.581 39.000 -0.006 0.000 1.307 25 F HN -0.037 nan 8.300 nan 0.000 0.450 26 D N -0.502 120.063 120.400 0.276 0.000 2.535 26 D HA 0.682 5.321 4.640 -0.002 0.000 0.240 26 D C -0.231 176.153 176.300 0.139 0.000 1.200 26 D CA -0.508 53.608 54.000 0.194 0.000 1.088 26 D CB 0.377 41.252 40.800 0.125 0.000 1.197 26 D HN 0.407 nan 8.370 nan 0.000 0.620 27 V N -2.237 117.723 119.914 0.077 0.000 3.643 27 V HA 0.141 4.260 4.120 -0.002 0.000 0.520 27 V C 1.440 177.539 176.094 0.008 0.000 0.682 27 V CA 2.714 65.035 62.300 0.034 0.000 2.076 27 V CB -2.096 29.743 31.823 0.026 0.000 2.490 27 V HN 1.450 nan 8.190 nan 0.000 0.513 28 R N 0.093 120.587 120.500 -0.009 0.000 3.993 28 R HA -0.273 4.066 4.340 -0.002 0.000 0.314 28 R C 1.409 177.671 176.300 -0.062 0.000 0.247 28 R CA 3.122 59.207 56.100 -0.025 0.000 1.056 28 R CB -2.770 27.520 30.300 -0.017 0.000 0.989 28 R HN 2.790 nan 8.270 nan 0.000 0.564 29 T N 1.737 116.239 114.554 -0.086 0.000 2.934 29 T HA 0.391 4.740 4.350 -0.002 0.000 0.321 29 T C 0.406 174.941 174.700 -0.276 0.000 1.080 29 T CA 0.919 62.903 62.100 -0.193 0.000 1.132 29 T CB 0.181 68.928 68.868 -0.201 0.000 1.039 29 T HN 1.741 nan 8.240 nan 0.000 0.543 30 K N 1.060 121.230 120.400 -0.383 0.000 2.610 30 K HA 0.215 4.534 4.320 -0.002 0.000 0.267 30 K C -1.424 174.968 176.600 -0.347 0.000 0.943 30 K CA -1.158 54.928 56.287 -0.335 0.000 0.862 30 K CB 0.458 32.872 32.500 -0.143 0.000 1.376 30 K HN 0.644 nan 8.250 nan 0.000 0.412 31 W N 1.811 123.045 121.300 -0.110 0.000 1.992 31 W HA 0.155 4.814 4.660 -0.002 0.000 0.360 31 W C 0.981 177.454 176.519 -0.075 0.000 1.369 31 W CA -0.005 57.277 57.345 -0.105 0.000 1.403 31 W CB 0.258 29.664 29.460 -0.089 0.000 1.215 31 W HN 0.648 nan 8.180 nan 0.000 0.643 32 D N -0.966 119.578 120.400 0.240 0.000 2.423 32 D HA -0.075 4.564 4.640 -0.002 0.000 0.212 32 D C 2.117 178.469 176.300 0.087 0.000 1.060 32 D CA 0.855 54.919 54.000 0.107 0.000 0.872 32 D CB -0.159 40.685 40.800 0.073 0.000 1.012 32 D HN 0.281 nan 8.370 nan 0.000 0.503 33 S N 1.193 116.955 115.700 0.105 0.000 2.355 33 S HA -0.139 4.330 4.470 -0.002 0.000 0.222 33 S C 1.490 176.106 174.600 0.027 0.000 1.031 33 S CA 1.403 59.618 58.200 0.025 0.000 0.993 33 S CB -0.103 63.063 63.200 -0.056 0.000 0.859 33 S HN 0.320 nan 8.310 nan 0.000 0.453 34 D N -0.538 119.903 120.400 0.069 0.000 2.469 34 D HA 0.197 4.836 4.640 -0.002 0.000 0.240 34 D C 1.388 177.734 176.300 0.076 0.000 1.087 34 D CA 0.811 54.846 54.000 0.058 0.000 0.876 34 D CB -0.242 40.589 40.800 0.053 0.000 1.160 34 D HN 0.674 nan 8.370 nan 0.000 0.497 35 G N 0.369 109.239 108.800 0.116 0.000 2.137 35 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.237 35 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.237 35 G C 0.042 174.972 174.900 0.049 0.000 1.002 35 G CA 0.517 45.659 45.100 0.070 0.000 0.702 35 G HN 0.644 nan 8.290 nan 0.000 0.515 36 T N 0.296 114.901 114.554 0.085 0.000 2.903 36 T HA 0.656 5.005 4.350 -0.002 0.000 0.299 36 T C -2.692 172.015 174.700 0.011 0.000 1.093 36 T CA -1.012 61.114 62.100 0.042 0.000 1.002 36 T CB 2.077 70.980 68.868 0.058 0.000 1.127 36 T HN 0.003 nan 8.240 nan 0.000 0.488 37 P HA -0.035 nan 4.420 nan 0.000 0.262 37 P C -1.626 175.474 177.300 -0.332 0.000 1.110 37 P CA 0.461 63.428 63.100 -0.221 0.000 0.752 37 P CB -0.012 31.606 31.700 -0.136 0.000 0.695 38 A N 3.615 126.105 122.820 -0.550 0.000 2.357 38 A HA 0.553 4.872 4.320 -0.002 0.000 0.295 38 A C -0.530 176.845 177.584 -0.349 0.000 1.121 38 A CA -0.546 51.201 52.037 -0.484 0.000 0.742 38 A CB 0.646 18.884 19.000 -1.271 0.000 1.181 38 A HN 0.622 nan 8.150 nan 0.000 0.454 39 H N 0.466 119.615 119.070 0.131 0.000 2.669 39 H HA 0.798 5.353 4.556 -0.002 0.000 0.318 39 H C 0.994 176.398 175.328 0.126 0.000 1.429 39 H CA 0.217 56.333 56.048 0.114 0.000 1.460 39 H CB 1.270 31.094 29.762 0.103 0.000 1.784 39 H HN 0.693 nan 8.280 nan 0.000 0.750 40 T N -1.645 113.028 114.554 0.199 0.000 2.693 40 T HA 0.637 4.986 4.350 -0.002 0.000 0.278 40 T C -0.914 173.839 174.700 0.089 0.000 0.994 40 T CA -1.086 61.062 62.100 0.080 0.000 1.033 40 T CB 0.888 69.706 68.868 -0.085 0.000 1.342 40 T HN 0.314 nan 8.240 nan 0.000 0.538 41 L N 1.204 122.468 121.223 0.067 0.000 2.446 41 L HA 0.577 4.916 4.340 -0.002 0.000 0.268 41 L C -0.660 176.243 176.870 0.054 0.000 0.975 41 L CA -0.455 54.422 54.840 0.061 0.000 0.848 41 L CB 2.107 44.206 42.059 0.067 0.000 1.225 41 L HN 0.747 nan 8.230 nan 0.000 0.410 42 S N 1.807 117.530 115.700 0.039 0.000 2.664 42 S HA 0.867 5.336 4.470 -0.002 0.000 0.304 42 S C -0.569 174.043 174.600 0.021 0.000 1.099 42 S CA -0.693 57.529 58.200 0.036 0.000 1.003 42 S CB 2.495 65.699 63.200 0.006 0.000 1.092 42 S HN 0.402 nan 8.310 nan 0.000 0.525 43 V N -0.977 118.946 119.914 0.016 0.000 3.147 43 V HA 0.702 4.821 4.120 -0.002 0.000 0.306 43 V C -1.314 174.777 176.094 -0.006 0.000 1.209 43 V CA -0.932 61.369 62.300 0.002 0.000 1.023 43 V CB 1.377 33.200 31.823 -0.001 0.000 1.059 43 V HN 0.833 nan 8.190 nan 0.000 0.435 44 I N 1.141 121.701 120.570 -0.016 0.000 2.530 44 I HA 0.648 4.817 4.170 -0.002 0.000 0.297 44 I C 0.162 176.260 176.117 -0.032 0.000 1.011 44 I CA -0.691 60.593 61.300 -0.026 0.000 1.107 44 I CB 1.946 39.927 38.000 -0.032 0.000 1.285 44 I HN 0.977 nan 8.210 nan 0.000 0.436 45 S N 3.109 118.783 115.700 -0.043 0.000 3.432 45 S HA -0.136 4.333 4.470 -0.002 0.000 0.521 45 S C -0.617 173.955 174.600 -0.046 0.000 0.696 45 S CA 0.433 58.603 58.200 -0.051 0.000 1.382 45 S CB -0.782 62.390 63.200 -0.048 0.000 0.981 45 S HN 0.535 nan 8.310 nan 0.000 0.813 46 K N 1.859 122.228 120.400 -0.052 0.000 2.371 46 K HA 0.697 5.016 4.320 -0.002 0.000 0.251 46 K C -0.306 176.262 176.600 -0.053 0.000 0.934 46 K CA -0.543 55.721 56.287 -0.038 0.000 0.798 46 K CB 1.759 34.249 32.500 -0.016 0.000 1.204 46 K HN 0.559 nan 8.250 nan 0.000 0.427 47 Q N 2.877 122.651 119.800 -0.044 0.000 2.347 47 Q HA 0.534 4.873 4.340 -0.002 0.000 0.271 47 Q C -1.350 174.620 176.000 -0.050 0.000 1.064 47 Q CA -0.549 55.218 55.803 -0.060 0.000 0.800 47 Q CB 1.491 30.182 28.738 -0.078 0.000 1.304 47 Q HN 0.534 nan 8.270 nan 0.000 0.438 48 M N 4.399 123.974 119.600 -0.042 0.000 2.085 48 M HA 0.488 4.967 4.480 -0.002 0.000 0.309 48 M C -1.258 174.848 176.300 -0.322 0.000 0.947 48 M CA -0.586 54.629 55.300 -0.142 0.000 0.918 48 M CB 1.720 34.380 32.600 0.100 0.000 1.504 48 M HN 0.505 nan 8.290 nan 0.000 0.420 49 R N 2.219 122.442 120.500 -0.463 0.000 2.439 49 R HA 0.790 5.129 4.340 -0.002 0.000 0.310 49 R C -1.574 174.454 176.300 -0.453 0.000 0.955 49 R CA -0.478 55.409 56.100 -0.354 0.000 0.853 49 R CB 1.085 31.302 30.300 -0.139 0.000 1.171 49 R HN 0.293 nan 8.270 nan 0.000 0.449 50 F N 1.155 121.181 119.950 0.127 0.000 2.497 50 F HA 0.285 4.811 4.527 -0.001 0.000 0.331 50 F C 0.913 176.797 175.800 0.141 0.000 1.060 50 F CA -0.939 57.149 58.000 0.146 0.000 0.989 50 F CB 1.393 40.504 39.000 0.186 0.000 1.245 50 F HN 0.665 nan 8.300 nan 0.000 0.486 51 D N -0.942 119.633 120.400 0.293 0.000 2.440 51 D HA 0.061 4.700 4.640 -0.002 0.000 0.216 51 D C -0.029 176.355 176.300 0.140 0.000 1.150 51 D CA -0.112 54.001 54.000 0.188 0.000 0.832 51 D CB -0.399 40.483 40.800 0.137 0.000 0.992 51 D HN 0.512 nan 8.370 nan 0.000 0.502 52 N N -0.105 118.682 118.700 0.146 0.000 2.782 52 N HA -0.226 4.513 4.740 -0.002 0.000 0.251 52 N C 0.807 176.333 175.510 0.027 0.000 1.101 52 N CA 0.910 53.978 53.050 0.031 0.000 0.764 52 N CB -1.571 36.903 38.487 -0.022 0.000 1.122 52 N HN 0.286 nan 8.380 nan 0.000 0.561 53 S N -0.043 115.700 115.700 0.072 0.000 2.361 53 S HA -0.053 4.416 4.470 -0.002 0.000 0.214 53 S C 0.905 175.526 174.600 0.036 0.000 1.034 53 S CA 1.059 59.295 58.200 0.060 0.000 1.025 53 S CB 0.298 63.552 63.200 0.091 0.000 0.996 53 S HN 0.449 nan 8.310 nan 0.000 0.422 54 E N -0.405 119.824 120.200 0.049 0.000 3.099 54 E HA 0.462 4.811 4.350 -0.002 0.000 0.259 54 E C -1.102 175.466 176.600 -0.054 0.000 1.274 54 E CA -0.645 55.766 56.400 0.018 0.000 1.111 54 E CB 0.813 30.549 29.700 0.060 0.000 1.327 54 E HN 0.123 nan 8.360 nan 0.000 0.652 55 V N 2.352 122.214 119.914 -0.085 0.000 2.487 55 V HA 0.227 4.346 4.120 -0.002 0.000 0.298 55 V C -2.324 173.638 176.094 -0.220 0.000 1.028 55 V CA -1.848 60.344 62.300 -0.179 0.000 0.860 55 V CB 1.428 33.162 31.823 -0.148 0.000 0.991 55 V HN 0.550 nan 8.190 nan 0.000 0.427 56 P HA 0.200 nan 4.420 nan 0.000 0.252 56 P C -0.633 176.459 177.300 -0.346 0.000 1.183 56 P CA 0.762 63.427 63.100 -0.725 0.000 0.973 56 P CB 0.644 31.670 31.700 -1.123 0.000 0.990 57 I N 3.333 123.979 120.570 0.127 0.000 2.752 57 I HA 0.147 4.315 4.170 -0.002 0.000 0.290 57 I C -0.919 175.475 176.117 0.461 0.000 1.507 57 I CA -1.076 60.414 61.300 0.316 0.000 1.038 57 I CB 1.824 39.823 38.000 -0.002 0.000 1.390 57 I HN -0.089 nan 8.210 nan 0.000 0.435 58 L N 4.697 126.140 121.223 0.368 0.000 2.472 58 L HA 0.385 4.724 4.340 -0.002 0.000 0.260 58 L C 1.397 178.459 176.870 0.321 0.000 1.209 58 L CA 0.424 55.369 54.840 0.175 0.000 0.817 58 L CB 0.548 42.594 42.059 -0.021 0.000 1.106 58 L HN 0.859 nan 8.230 nan 0.000 0.479 59 T N -5.630 109.098 114.554 0.290 0.000 2.969 59 T HA -0.035 4.314 4.350 -0.002 0.000 0.258 59 T C 1.140 176.072 174.700 0.387 0.000 0.962 59 T CA 0.492 62.846 62.100 0.423 0.000 0.903 59 T CB -0.116 69.062 68.868 0.518 0.000 1.177 59 T HN 0.584 nan 8.240 nan 0.000 0.511 60 T N -0.340 114.357 114.554 0.239 0.000 3.160 60 T HA 0.285 4.634 4.350 -0.002 0.000 0.257 60 T C 0.415 175.200 174.700 0.142 0.000 1.147 60 T CA -0.016 62.197 62.100 0.189 0.000 1.064 60 T CB -0.060 68.888 68.868 0.133 0.000 0.949 60 T HN 0.408 nan 8.240 nan 0.000 0.526 61 K N 0.553 121.015 120.400 0.102 0.000 2.625 61 K HA 0.250 4.569 4.320 -0.002 0.000 0.284 61 K C -1.926 174.611 176.600 -0.105 0.000 0.984 61 K CA -0.638 55.651 56.287 0.003 0.000 0.865 61 K CB 2.125 34.658 32.500 0.056 0.000 1.468 61 K HN 0.142 nan 8.250 nan 0.000 0.407 62 K N 2.469 122.677 120.400 -0.321 0.000 2.258 62 K HA 0.327 4.646 4.320 -0.002 0.000 0.284 62 K C -0.864 175.752 176.600 0.027 0.000 1.051 62 K CA -0.510 55.553 56.287 -0.373 0.000 0.923 62 K CB 0.991 33.074 32.500 -0.696 0.000 1.046 62 K HN 0.295 nan 8.250 nan 0.000 0.474 63 V N 3.360 123.442 119.914 0.279 0.000 2.427 63 V HA 0.315 4.434 4.120 -0.002 0.000 0.286 63 V C 0.378 176.622 176.094 0.249 0.000 1.034 63 V CA -0.973 61.470 62.300 0.239 0.000 0.893 63 V CB 1.272 33.195 31.823 0.167 0.000 0.982 63 V HN 0.920 nan 8.190 nan 0.000 0.452 64 A N 6.194 129.140 122.820 0.211 0.000 3.052 64 A HA 0.076 4.395 4.320 -0.002 0.000 0.266 64 A C 1.248 178.903 177.584 0.118 0.000 1.855 64 A CA -0.291 51.832 52.037 0.142 0.000 1.473 64 A CB -0.727 18.373 19.000 0.167 0.000 1.038 64 A HN 1.087 nan 8.150 nan 0.000 0.619 65 W N 0.994 122.215 121.300 -0.132 0.000 2.358 65 W HA -0.161 4.498 4.660 -0.002 0.000 0.303 65 W C 0.936 177.418 176.519 -0.062 0.000 1.208 65 W CA 1.220 58.320 57.345 -0.409 0.000 1.274 65 W CB -0.631 28.320 29.460 -0.848 0.000 1.138 65 W HN 0.368 nan 8.180 nan 0.000 0.515 66 K N 0.895 120.803 120.400 -0.821 0.000 2.074 66 K HA -0.134 4.185 4.320 -0.002 0.000 0.209 66 K C 2.035 178.518 176.600 -0.195 0.000 1.048 66 K CA 2.556 58.410 56.287 -0.721 0.000 0.926 66 K CB -1.032 30.944 32.500 -0.873 0.000 0.713 66 K HN 0.216 nan 8.250 nan 0.000 0.444 67 T N 0.997 115.510 114.554 -0.069 0.000 2.857 67 T HA -0.038 4.311 4.350 -0.002 0.000 0.266 67 T C 1.986 176.811 174.700 0.209 0.000 1.048 67 T CA 1.112 63.273 62.100 0.102 0.000 1.139 67 T CB -0.208 68.773 68.868 0.189 0.000 0.874 67 T HN 0.280 nan 8.240 nan 0.000 0.455 68 A N 1.967 124.895 122.820 0.180 0.000 1.869 68 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 68 A C 2.280 179.839 177.584 -0.042 0.000 1.203 68 A CA 1.691 53.627 52.037 -0.169 0.000 0.638 68 A CB -1.058 17.698 19.000 -0.407 0.000 0.831 68 A HN 0.516 nan 8.150 nan 0.000 0.450 69 I N -0.505 120.062 120.570 -0.006 0.000 2.248 69 I HA -0.325 3.844 4.170 -0.002 0.000 0.248 69 I C 2.408 178.447 176.117 -0.129 0.000 1.107 69 I CA 1.968 63.176 61.300 -0.154 0.000 1.373 69 I CB -0.331 37.526 38.000 -0.239 0.000 1.055 69 I HN 0.339 nan 8.210 nan 0.000 0.418 70 K N 0.277 120.651 120.400 -0.044 0.000 2.148 70 K HA -0.197 4.122 4.320 -0.002 0.000 0.204 70 K C 2.050 178.671 176.600 0.036 0.000 1.050 70 K CA 1.156 57.434 56.287 -0.016 0.000 0.942 70 K CB -0.128 32.364 32.500 -0.014 0.000 0.724 70 K HN 0.381 nan 8.250 nan 0.000 0.446 71 E N 1.155 121.407 120.200 0.085 0.000 2.051 71 E HA -0.166 4.183 4.350 -0.002 0.000 0.189 71 E C 2.068 178.773 176.600 0.174 0.000 0.979 71 E CA 0.510 56.998 56.400 0.146 0.000 0.803 71 E CB 0.042 29.916 29.700 0.291 0.000 0.761 71 E HN 0.137 nan 8.360 nan 0.000 0.451 72 L N 0.986 122.264 121.223 0.093 0.000 2.013 72 L HA -0.209 4.130 4.340 -0.002 0.000 0.212 72 L C 2.111 179.049 176.870 0.114 0.000 1.073 72 L CA 1.562 56.443 54.840 0.069 0.000 0.753 72 L CB -0.538 41.429 42.059 -0.153 0.000 0.890 72 L HN 0.194 nan 8.230 nan 0.000 0.432 73 L N -1.421 119.813 121.223 0.019 0.000 2.093 73 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 73 L C 2.197 179.099 176.870 0.053 0.000 1.085 73 L CA 1.702 56.538 54.840 -0.005 0.000 0.755 73 L CB -1.569 40.459 42.059 -0.051 0.000 0.904 73 L HN 0.625 nan 8.230 nan 0.000 0.435 74 W N 0.513 121.755 121.300 -0.096 0.000 2.358 74 W HA -0.190 4.470 4.660 -0.002 0.000 0.303 74 W C 2.258 178.713 176.519 -0.107 0.000 1.208 74 W CA 1.611 58.877 57.345 -0.132 0.000 1.274 74 W CB -0.208 29.118 29.460 -0.222 0.000 1.138 74 W HN 0.118 nan 8.180 nan 0.000 0.515 75 I N -1.435 118.994 120.570 -0.236 0.000 2.260 75 I HA -0.190 3.979 4.170 -0.002 0.000 0.237 75 I C 2.109 178.092 176.117 -0.223 0.000 1.075 75 I CA 1.464 62.538 61.300 -0.377 0.000 1.376 75 I CB -1.077 36.826 38.000 -0.161 0.000 1.107 75 I HN -0.089 nan 8.210 nan 0.000 0.420 76 W N 1.043 122.274 121.300 -0.115 0.000 2.378 76 W HA -0.121 4.538 4.660 -0.002 0.000 0.313 76 W C 2.805 179.251 176.519 -0.121 0.000 1.197 76 W CA 1.177 58.501 57.345 -0.035 0.000 1.304 76 W CB -0.529 28.976 29.460 0.076 0.000 1.148 76 W HN 0.143 nan 8.180 nan 0.000 0.494 77 Q N 0.232 120.010 119.800 -0.037 0.000 1.984 77 Q HA -0.120 4.219 4.340 -0.002 0.000 0.196 77 Q C 2.127 177.880 176.000 -0.412 0.000 0.975 77 Q CA 1.550 57.087 55.803 -0.443 0.000 0.827 77 Q CB -0.483 27.952 28.738 -0.504 0.000 0.894 77 Q HN 0.256 nan 8.270 nan 0.000 0.438 78 L N 0.462 121.550 121.223 -0.226 0.000 2.156 78 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 78 L C 0.262 177.035 176.870 -0.161 0.000 1.095 78 L CA 0.647 55.397 54.840 -0.149 0.000 0.770 78 L CB -0.248 41.786 42.059 -0.041 0.000 0.914 78 L HN 0.186 nan 8.230 nan 0.000 0.439 79 K N 0.619 120.886 120.400 -0.222 0.000 4.361 79 K HA -0.144 4.174 4.320 -0.002 0.000 0.294 79 K C -0.249 176.202 176.600 -0.248 0.000 0.970 79 K CA 0.199 56.338 56.287 -0.246 0.000 0.913 79 K CB -1.435 30.967 32.500 -0.164 0.000 1.583 79 K HN 0.243 nan 8.250 nan 0.000 0.438 80 S N 0.711 116.140 115.700 -0.452 0.000 2.536 80 S HA 0.474 4.943 4.470 -0.002 0.000 0.298 80 S C 0.682 174.999 174.600 -0.472 0.000 1.083 80 S CA -0.669 57.340 58.200 -0.319 0.000 0.995 80 S CB 0.867 64.046 63.200 -0.035 0.000 1.058 80 S HN 0.500 nan 8.310 nan 0.000 0.488 81 N N 2.178 120.855 118.700 -0.038 0.000 2.220 81 N HA 0.099 4.838 4.740 -0.002 0.000 0.195 81 N C -0.537 175.159 175.510 0.310 0.000 1.123 81 N CA -0.142 52.955 53.050 0.079 0.000 0.874 81 N CB -0.105 38.470 38.487 0.146 0.000 0.995 81 N HN 0.501 nan 8.380 nan 0.000 0.498 82 D N 1.107 121.717 120.400 0.349 0.000 2.313 82 D HA 0.090 4.729 4.640 -0.002 0.000 0.239 82 D C 1.510 178.020 176.300 0.350 0.000 1.142 82 D CA -0.566 53.619 54.000 0.308 0.000 0.847 82 D CB 1.913 42.832 40.800 0.198 0.000 1.082 82 D HN -0.051 nan 8.370 nan 0.000 0.480 83 V N 2.558 122.573 119.914 0.169 0.000 2.626 83 V HA -0.093 4.026 4.120 -0.002 0.000 0.252 83 V C 1.815 177.802 176.094 -0.179 0.000 1.067 83 V CA 1.180 63.392 62.300 -0.146 0.000 1.081 83 V CB -0.764 31.018 31.823 -0.068 0.000 0.686 83 V HN 0.446 nan 8.190 nan 0.000 0.468 84 N N 1.552 120.226 118.700 -0.043 0.000 2.348 84 N HA -0.185 4.554 4.740 -0.002 0.000 0.185 84 N C 1.323 176.792 175.510 -0.068 0.000 1.019 84 N CA 1.781 54.802 53.050 -0.048 0.000 0.880 84 N CB -0.423 38.070 38.487 0.009 0.000 0.965 84 N HN 0.633 nan 8.380 nan 0.000 0.437 85 D N -0.501 119.872 120.400 -0.043 0.000 2.162 85 D HA -0.068 4.571 4.640 -0.002 0.000 0.203 85 D C 1.791 177.993 176.300 -0.162 0.000 0.967 85 D CA 0.281 54.269 54.000 -0.020 0.000 0.840 85 D CB -0.205 40.686 40.800 0.151 0.000 0.972 85 D HN 0.201 nan 8.370 nan 0.000 0.482 86 L N 0.917 121.883 121.223 -0.429 0.000 2.217 86 L HA 0.022 4.361 4.340 -0.002 0.000 0.211 86 L C 1.466 178.102 176.870 -0.389 0.000 1.107 86 L CA 1.371 55.859 54.840 -0.587 0.000 0.783 86 L CB -0.592 40.809 42.059 -1.096 0.000 0.919 86 L HN -0.038 nan 8.230 nan 0.000 0.442 87 N N -1.428 117.057 118.700 -0.358 0.000 2.166 87 N HA -0.185 4.554 4.740 -0.002 0.000 0.186 87 N C 1.616 177.024 175.510 -0.169 0.000 1.019 87 N CA 1.109 53.944 53.050 -0.359 0.000 0.856 87 N CB -0.031 38.294 38.487 -0.269 0.000 0.993 87 N HN 0.257 nan 8.380 nan 0.000 0.426 88 M N 0.100 119.631 119.600 -0.115 0.000 2.296 88 M HA -0.041 4.438 4.480 -0.002 0.000 0.265 88 M C 1.540 177.815 176.300 -0.043 0.000 1.064 88 M CA 1.199 56.470 55.300 -0.049 0.000 1.109 88 M CB -0.676 31.907 32.600 -0.028 0.000 1.396 88 M HN 0.270 nan 8.290 nan 0.000 0.430 89 M N -0.702 118.850 119.600 -0.079 0.000 2.618 89 M HA 0.145 4.624 4.480 -0.002 0.000 0.240 89 M C 0.857 177.131 176.300 -0.042 0.000 1.123 89 M CA 0.472 55.738 55.300 -0.057 0.000 1.060 89 M CB -0.273 32.280 32.600 -0.079 0.000 1.535 89 M HN 0.494 nan 8.290 nan 0.000 0.507 90 G N 1.645 110.421 108.800 -0.040 0.000 2.256 90 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.272 90 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.272 90 G C -0.387 174.546 174.900 0.055 0.000 1.076 90 G CA -0.245 44.878 45.100 0.037 0.000 0.882 90 G HN 0.350 nan 8.290 nan 0.000 0.497 91 V N 0.848 120.722 119.914 -0.066 0.000 2.443 91 V HA 0.428 4.547 4.120 -0.002 0.000 0.293 91 V C 0.470 176.473 176.094 -0.152 0.000 1.021 91 V CA -0.872 61.408 62.300 -0.034 0.000 0.848 91 V CB 1.592 33.371 31.823 -0.074 0.000 0.998 91 V HN 0.445 nan 8.190 nan 0.000 0.424 92 H N 4.355 123.431 119.070 0.011 0.000 2.487 92 H HA 0.269 4.824 4.556 -0.002 0.000 0.290 92 H C 1.145 176.523 175.328 0.083 0.000 1.081 92 H CA -0.174 55.891 56.048 0.029 0.000 1.116 92 H CB 0.965 30.730 29.762 0.004 0.000 1.560 92 H HN 0.479 nan 8.280 nan 0.000 0.548 93 I N -0.607 120.095 120.570 0.220 0.000 2.394 93 I HA -0.199 3.970 4.170 -0.002 0.000 0.251 93 I C 1.314 177.643 176.117 0.353 0.000 1.136 93 I CA 1.065 62.513 61.300 0.246 0.000 1.425 93 I CB -0.653 37.500 38.000 0.254 0.000 1.079 93 I HN 0.341 nan 8.210 nan 0.000 0.425 94 W N 1.280 122.667 121.300 0.146 0.000 3.290 94 W HA 0.066 4.725 4.660 -0.002 0.000 0.287 94 W C 1.707 178.388 176.519 0.271 0.000 1.288 94 W CA -0.338 57.221 57.345 0.356 0.000 1.725 94 W CB -0.787 28.705 29.460 0.053 0.000 1.103 94 W HN 0.126 nan 8.180 nan 0.000 0.670 95 D N -0.183 120.364 120.400 0.245 0.000 2.228 95 D HA -0.269 4.370 4.640 -0.002 0.000 0.203 95 D C 1.919 178.219 176.300 -0.000 0.000 0.988 95 D CA 1.409 55.477 54.000 0.112 0.000 0.864 95 D CB -0.278 40.580 40.800 0.097 0.000 0.928 95 D HN 0.295 nan 8.370 nan 0.000 0.469 96 Q N -0.783 118.888 119.800 -0.216 0.000 2.167 96 Q HA -0.115 4.224 4.340 -0.002 0.000 0.202 96 Q C 0.938 176.618 176.000 -0.533 0.000 0.970 96 Q CA 0.917 56.386 55.803 -0.557 0.000 0.855 96 Q CB 0.034 28.128 28.738 -1.073 0.000 0.911 96 Q HN 0.461 nan 8.270 nan 0.000 0.438 97 W N 1.475 122.789 121.300 0.024 0.000 3.316 97 W HA 0.231 4.890 4.660 -0.002 0.000 0.327 97 W C 0.160 176.726 176.519 0.078 0.000 1.232 97 W CA -0.471 56.902 57.345 0.048 0.000 1.805 97 W CB -0.024 29.476 29.460 0.067 0.000 1.090 97 W HN 0.047 nan 8.180 nan 0.000 0.654 98 K N 2.619 123.145 120.400 0.211 0.000 2.453 98 K HA -0.081 4.238 4.320 -0.002 0.000 0.280 98 K C 0.915 177.582 176.600 0.111 0.000 1.045 98 K CA 0.511 56.892 56.287 0.157 0.000 1.059 98 K CB 0.660 33.217 32.500 0.095 0.000 0.901 98 K HN -0.104 nan 8.250 nan 0.000 0.475 99 Q N 2.221 122.087 119.800 0.110 0.000 2.177 99 Q HA 0.019 4.358 4.340 -0.002 0.000 0.183 99 Q C 1.043 177.070 176.000 0.044 0.000 1.040 99 Q CA -0.226 55.618 55.803 0.068 0.000 1.089 99 Q CB 0.409 29.179 28.738 0.054 0.000 1.130 99 Q HN 0.646 nan 8.270 nan 0.000 0.575 100 E N 1.055 121.270 120.200 0.026 0.000 2.097 100 E HA -0.186 4.163 4.350 -0.002 0.000 0.196 100 E C 0.753 177.369 176.600 0.026 0.000 1.000 100 E CA 1.549 57.960 56.400 0.019 0.000 0.804 100 E CB 0.019 29.724 29.700 0.009 0.000 0.740 100 E HN 0.547 nan 8.360 nan 0.000 0.454 101 D N -1.593 118.825 120.400 0.029 0.000 2.358 101 D HA 0.128 4.767 4.640 -0.002 0.000 0.224 101 D C 1.101 177.434 176.300 0.055 0.000 1.123 101 D CA 0.550 54.572 54.000 0.037 0.000 0.833 101 D CB -0.039 40.780 40.800 0.032 0.000 0.946 101 D HN 0.180 nan 8.370 nan 0.000 0.505 102 G N 0.389 109.226 108.800 0.063 0.000 2.155 102 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.257 102 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.257 102 G C 0.535 175.508 174.900 0.121 0.000 0.983 102 G CA 0.924 46.073 45.100 0.082 0.000 0.676 102 G HN 0.721 nan 8.290 nan 0.000 0.528 103 T N -1.766 112.858 114.554 0.118 0.000 2.893 103 T HA 0.699 5.048 4.350 -0.002 0.000 0.279 103 T C 1.353 176.157 174.700 0.173 0.000 0.991 103 T CA -0.332 61.859 62.100 0.151 0.000 0.950 103 T CB 1.603 70.525 68.868 0.090 0.000 1.223 103 T HN 0.943 nan 8.240 nan 0.000 0.585 104 I N -2.474 118.210 120.570 0.190 0.000 3.856 104 I HA 0.597 4.766 4.170 -0.002 0.000 0.330 104 I C 0.947 177.098 176.117 0.058 0.000 1.546 104 I CA -0.705 60.715 61.300 0.199 0.000 1.132 104 I CB -0.725 37.474 38.000 0.333 0.000 1.157 104 I HN 1.081 nan 8.210 nan 0.000 0.440 105 G N 2.298 111.066 108.800 -0.054 0.000 2.601 105 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.252 105 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.252 105 G C -0.279 174.408 174.900 -0.355 0.000 1.294 105 G CA 0.174 45.106 45.100 -0.280 0.000 0.912 105 G HN 0.737 nan 8.290 nan 0.000 0.574 106 H N 1.300 120.055 119.070 -0.526 0.000 3.563 106 H HA 0.459 5.014 4.556 -0.002 0.000 0.219 106 H C 0.939 176.146 175.328 -0.201 0.000 1.771 106 H CA 0.251 55.813 56.048 -0.809 0.000 1.458 106 H CB -0.514 28.865 29.762 -0.639 0.000 1.796 106 H HN 0.846 nan 8.280 nan 0.000 0.652 107 A N 0.781 123.636 122.820 0.058 0.000 2.532 107 A HA 0.435 4.754 4.320 -0.002 0.000 0.290 107 A C -0.471 177.241 177.584 0.213 0.000 1.143 107 A CA -0.846 51.276 52.037 0.141 0.000 0.728 107 A CB 0.925 20.049 19.000 0.206 0.000 1.317 107 A HN 0.476 nan 8.150 nan 0.000 0.414 108 Y N -0.419 119.879 120.300 -0.003 0.000 2.691 108 Y HA -0.463 4.087 4.550 -0.001 0.000 0.471 108 Y C 2.433 178.199 175.900 -0.223 0.000 1.057 108 Y CA 2.670 60.699 58.100 -0.118 0.000 2.931 108 Y CB -1.520 36.836 38.460 -0.173 0.000 1.075 108 Y HN 1.099 nan 8.280 nan 0.000 0.611 109 G N -1.189 107.493 108.800 -0.196 0.000 2.517 109 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.222 109 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.222 109 G C 1.304 176.128 174.900 -0.126 0.000 1.109 109 G CA 1.294 46.203 45.100 -0.318 0.000 0.746 109 G HN 0.484 nan 8.290 nan 0.000 0.576 110 F N 0.683 120.541 119.950 -0.153 0.000 2.149 110 F HA 0.038 4.564 4.527 -0.002 0.000 0.294 110 F C 2.798 178.540 175.800 -0.098 0.000 1.095 110 F CA 1.425 59.374 58.000 -0.085 0.000 1.276 110 F CB 0.089 39.087 39.000 -0.003 0.000 1.023 110 F HN 0.055 nan 8.300 nan 0.000 0.480 111 Q N 0.299 120.154 119.800 0.092 0.000 2.291 111 Q HA -0.031 4.308 4.340 -0.002 0.000 0.205 111 Q C 2.155 178.068 176.000 -0.146 0.000 0.970 111 Q CA 1.011 56.796 55.803 -0.030 0.000 0.876 111 Q CB -0.320 28.415 28.738 -0.005 0.000 0.935 111 Q HN 0.474 nan 8.270 nan 0.000 0.455 112 L N -0.838 120.272 121.223 -0.189 0.000 2.592 112 L HA 0.123 4.462 4.340 -0.002 0.000 0.227 112 L C 1.551 178.320 176.870 -0.170 0.000 1.127 112 L CA 0.473 55.176 54.840 -0.228 0.000 0.884 112 L CB 0.060 41.894 42.059 -0.374 0.000 1.065 112 L HN 0.171 nan 8.230 nan 0.000 0.457 113 G N -0.843 107.835 108.800 -0.204 0.000 2.848 113 G HA2 0.027 3.986 3.960 -0.002 0.000 0.213 113 G HA3 0.027 3.986 3.960 -0.002 0.000 0.213 113 G C 0.551 175.309 174.900 -0.237 0.000 1.101 113 G CA -0.320 44.666 45.100 -0.189 0.000 0.778 113 G HN 0.090 nan 8.290 nan 0.000 0.536 114 K N 1.629 121.830 120.400 -0.333 0.000 2.453 114 K HA 0.082 4.401 4.320 -0.002 0.000 0.280 114 K C -0.251 176.241 176.600 -0.181 0.000 1.045 114 K CA 0.433 56.523 56.287 -0.329 0.000 1.059 114 K CB 0.645 32.936 32.500 -0.348 0.000 0.901 114 K HN 0.082 nan 8.250 nan 0.000 0.475 115 K N 3.548 123.861 120.400 -0.146 0.000 2.142 115 K HA 0.007 4.326 4.320 -0.002 0.000 0.250 115 K C 0.313 176.868 176.600 -0.075 0.000 1.148 115 K CA -0.180 56.058 56.287 -0.082 0.000 1.040 115 K CB 0.078 32.542 32.500 -0.060 0.000 1.569 115 K HN 0.545 nan 8.250 nan 0.000 0.361 116 N N 0.484 119.137 118.700 -0.078 0.000 2.227 116 N HA 0.010 4.749 4.740 -0.002 0.000 0.196 116 N C 0.124 175.597 175.510 -0.063 0.000 1.142 116 N CA -0.134 52.873 53.050 -0.072 0.000 0.887 116 N CB 0.499 38.934 38.487 -0.086 0.000 1.022 116 N HN 0.062 nan 8.380 nan 0.000 0.500 117 R N 0.355 120.821 120.500 -0.056 0.000 2.596 117 R HA 0.523 4.862 4.340 -0.002 0.000 0.267 117 R C -0.487 175.847 176.300 0.057 0.000 1.026 117 R CA -0.521 55.553 56.100 -0.044 0.000 1.087 117 R CB 1.015 31.205 30.300 -0.184 0.000 1.132 117 R HN 0.056 nan 8.270 nan 0.000 0.531 118 S N 1.217 116.979 115.700 0.103 0.000 2.475 118 S HA 0.547 5.016 4.470 -0.002 0.000 0.298 118 S C -0.727 173.957 174.600 0.140 0.000 1.119 118 S CA -0.601 57.654 58.200 0.092 0.000 1.085 118 S CB 1.201 64.432 63.200 0.052 0.000 1.028 118 S HN 0.329 nan 8.310 nan 0.000 0.489 119 L N 3.770 125.006 121.223 0.022 0.000 2.534 119 L HA 0.435 4.774 4.340 -0.002 0.000 0.259 119 L C -0.484 176.311 176.870 -0.125 0.000 1.108 119 L CA 0.175 54.949 54.840 -0.110 0.000 0.905 119 L CB -0.498 41.411 42.059 -0.251 0.000 1.138 119 L HN 0.883 nan 8.230 nan 0.000 0.475 120 N N 3.247 121.897 118.700 -0.083 0.000 2.780 120 N HA -0.171 4.568 4.740 -0.002 0.000 0.247 120 N C 0.740 176.225 175.510 -0.042 0.000 1.076 120 N CA 0.525 53.538 53.050 -0.062 0.000 0.688 120 N CB -1.010 37.428 38.487 -0.083 0.000 0.957 120 N HN 1.166 nan 8.380 nan 0.000 0.551 121 G N -0.025 108.759 108.800 -0.026 0.000 2.272 121 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.280 121 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.280 121 G C -0.376 174.510 174.900 -0.023 0.000 1.067 121 G CA 0.743 45.832 45.100 -0.018 0.000 0.902 121 G HN 0.623 nan 8.290 nan 0.000 0.500 122 E N -0.233 119.952 120.200 -0.026 0.000 2.281 122 E HA 0.499 4.848 4.350 -0.002 0.000 0.266 122 E C -0.104 176.488 176.600 -0.013 0.000 0.893 122 E CA -0.948 55.436 56.400 -0.027 0.000 0.798 122 E CB 0.686 30.357 29.700 -0.049 0.000 1.245 122 E HN -0.005 nan 8.360 nan 0.000 0.410 123 K N 2.631 123.025 120.400 -0.010 0.000 2.378 123 K HA 0.255 4.574 4.320 -0.002 0.000 0.288 123 K C -0.617 175.982 176.600 -0.002 0.000 1.057 123 K CA -0.107 56.176 56.287 -0.006 0.000 0.971 123 K CB 0.969 33.460 32.500 -0.015 0.000 0.975 123 K HN 0.395 nan 8.250 nan 0.000 0.475 124 V N 2.572 122.498 119.914 0.021 0.000 3.046 124 V HA 0.301 4.420 4.120 -0.002 0.000 0.316 124 V C -0.504 175.610 176.094 0.034 0.000 1.104 124 V CA -0.834 61.487 62.300 0.036 0.000 1.006 124 V CB 2.086 33.949 31.823 0.067 0.000 1.058 124 V HN 0.872 nan 8.190 nan 0.000 0.440 125 D N 2.174 122.595 120.400 0.035 0.000 2.478 125 D HA 0.228 4.867 4.640 -0.002 0.000 0.274 125 D C 0.772 177.095 176.300 0.038 0.000 1.234 125 D CA -0.091 53.911 54.000 0.004 0.000 1.069 125 D CB 0.567 41.362 40.800 -0.008 0.000 1.113 125 D HN 0.521 nan 8.370 nan 0.000 0.571 126 Q N -0.946 118.852 119.800 -0.005 0.000 2.016 126 Q HA -0.095 4.244 4.340 -0.002 0.000 0.200 126 Q C 2.189 178.246 176.000 0.096 0.000 0.978 126 Q CA 1.239 57.045 55.803 0.006 0.000 0.833 126 Q CB -0.184 28.524 28.738 -0.050 0.000 0.895 126 Q HN 0.426 nan 8.270 nan 0.000 0.427 127 V N 1.386 121.366 119.914 0.110 0.000 2.261 127 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 127 V C 1.780 177.992 176.094 0.196 0.000 1.047 127 V CA 1.965 64.383 62.300 0.198 0.000 1.015 127 V CB -0.606 31.394 31.823 0.295 0.000 0.642 127 V HN 0.322 nan 8.190 nan 0.000 0.446 128 D N -1.062 119.463 120.400 0.208 0.000 2.126 128 D HA -0.244 4.394 4.640 -0.002 0.000 0.190 128 D C 1.918 178.294 176.300 0.127 0.000 1.001 128 D CA 1.889 55.981 54.000 0.154 0.000 0.841 128 D CB -0.341 40.529 40.800 0.116 0.000 0.949 128 D HN 0.541 nan 8.370 nan 0.000 0.446 129 Y N 0.922 121.234 120.300 0.019 0.000 2.030 129 Y HA -0.292 4.257 4.550 -0.002 0.000 0.274 129 Y C 2.335 178.252 175.900 0.029 0.000 1.153 129 Y CA 1.716 59.822 58.100 0.011 0.000 1.115 129 Y CB -0.811 37.653 38.460 0.007 0.000 0.969 129 Y HN 0.003 nan 8.280 nan 0.000 0.488 130 L N 0.369 121.766 121.223 0.289 0.000 1.991 130 L HA -0.321 4.018 4.340 -0.002 0.000 0.221 130 L C 2.323 179.127 176.870 -0.109 0.000 1.079 130 L CA 2.178 57.065 54.840 0.079 0.000 0.778 130 L CB -1.257 40.778 42.059 -0.040 0.000 0.893 130 L HN 0.454 nan 8.230 nan 0.000 0.437 131 L N -1.105 120.052 121.223 -0.110 0.000 2.034 131 L HA -0.350 3.989 4.340 -0.002 0.000 0.217 131 L C 2.757 179.568 176.870 -0.099 0.000 1.077 131 L CA 1.991 56.743 54.840 -0.146 0.000 0.769 131 L CB -1.091 40.930 42.059 -0.065 0.000 0.890 131 L HN 0.570 nan 8.230 nan 0.000 0.435 132 H N -0.218 118.763 119.070 -0.150 0.000 2.363 132 H HA -0.117 4.438 4.556 -0.002 0.000 0.301 132 H C 2.209 177.448 175.328 -0.149 0.000 1.074 132 H CA 1.351 57.306 56.048 -0.155 0.000 1.354 132 H CB 0.274 29.916 29.762 -0.201 0.000 1.397 132 H HN 0.368 nan 8.280 nan 0.000 0.516 133 Q N 0.700 120.493 119.800 -0.013 0.000 2.167 133 Q HA -0.071 4.268 4.340 -0.002 0.000 0.202 133 Q C 2.818 178.804 176.000 -0.023 0.000 0.970 133 Q CA 0.568 56.393 55.803 0.036 0.000 0.855 133 Q CB -0.250 28.604 28.738 0.193 0.000 0.911 133 Q HN 0.512 nan 8.270 nan 0.000 0.438 134 L N 0.895 121.992 121.223 -0.210 0.000 2.131 134 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 134 L C 2.374 179.198 176.870 -0.078 0.000 1.092 134 L CA 1.558 56.211 54.840 -0.312 0.000 0.759 134 L CB -0.363 41.443 42.059 -0.422 0.000 0.903 134 L HN 0.283 nan 8.230 nan 0.000 0.435 135 K N -0.726 119.638 120.400 -0.059 0.000 2.214 135 K HA 0.021 4.340 4.320 -0.002 0.000 0.201 135 K C 1.346 177.910 176.600 -0.060 0.000 1.049 135 K CA 0.946 57.234 56.287 0.002 0.000 0.978 135 K CB -0.263 32.186 32.500 -0.086 0.000 0.842 135 K HN 0.141 nan 8.250 nan 0.000 0.474 136 N N 0.645 119.232 118.700 -0.188 0.000 2.461 136 N HA 0.010 4.749 4.740 -0.002 0.000 0.188 136 N C -0.631 174.853 175.510 -0.042 0.000 1.134 136 N CA 0.245 53.193 53.050 -0.169 0.000 0.878 136 N CB 0.283 38.553 38.487 -0.362 0.000 0.972 136 N HN 0.279 nan 8.380 nan 0.000 0.456 137 N N -0.732 117.976 118.700 0.015 0.000 2.926 137 N HA 0.057 4.796 4.740 -0.002 0.000 0.201 137 N C -2.581 173.012 175.510 0.138 0.000 1.419 137 N CA -0.596 52.495 53.050 0.068 0.000 0.838 137 N CB 0.880 39.411 38.487 0.074 0.000 1.534 137 N HN -0.086 nan 8.380 nan 0.000 0.569 138 P HA -0.018 nan 4.420 nan 0.000 0.242 138 P C 0.743 178.116 177.300 0.122 0.000 1.197 138 P CA 0.647 63.817 63.100 0.118 0.000 0.765 138 P CB 0.288 32.039 31.700 0.085 0.000 0.936 139 S N -2.635 113.118 115.700 0.088 0.000 2.502 139 S HA 0.072 4.541 4.470 -0.002 0.000 0.215 139 S C 1.148 175.744 174.600 -0.005 0.000 1.009 139 S CA -0.180 58.046 58.200 0.045 0.000 0.908 139 S CB -0.772 62.447 63.200 0.032 0.000 0.801 139 S HN 0.063 nan 8.310 nan 0.000 0.505 140 S N 1.660 117.309 115.700 -0.084 0.000 2.558 140 S HA 0.131 4.600 4.470 -0.002 0.000 0.291 140 S C 0.691 175.136 174.600 -0.259 0.000 1.306 140 S CA -0.282 57.779 58.200 -0.232 0.000 1.056 140 S CB 0.233 63.182 63.200 -0.418 0.000 0.836 140 S HN 0.567 nan 8.310 nan 0.000 0.504 141 R N 2.700 123.113 120.500 -0.146 0.000 2.552 141 R HA 0.236 4.575 4.340 -0.002 0.000 0.314 141 R C 0.386 176.631 176.300 -0.092 0.000 1.041 141 R CA -0.051 56.015 56.100 -0.056 0.000 1.076 141 R CB 0.229 30.536 30.300 0.011 0.000 1.290 141 R HN 0.442 nan 8.270 nan 0.000 0.563 142 R N -0.011 120.368 120.500 -0.202 0.000 2.629 142 R HA 0.155 4.494 4.340 -0.002 0.000 0.386 142 R C -0.520 175.734 176.300 -0.078 0.000 1.071 142 R CA -0.183 55.845 56.100 -0.120 0.000 1.104 142 R CB 0.375 30.628 30.300 -0.078 0.000 1.370 142 R HN 0.145 nan 8.270 nan 0.000 0.574 143 H N 1.090 120.163 119.070 0.006 0.000 3.014 143 H HA 0.287 4.842 4.556 -0.001 0.000 0.266 143 H C -0.194 175.184 175.328 0.083 0.000 1.455 143 H CA -0.041 56.036 56.048 0.047 0.000 1.402 143 H CB -0.161 29.622 29.762 0.035 0.000 1.626 143 H HN 0.105 nan 8.280 nan 0.000 0.520 144 I N 1.564 122.254 120.570 0.201 0.000 2.722 144 I HA 0.196 4.365 4.170 -0.002 0.000 0.295 144 I C -0.152 176.058 176.117 0.155 0.000 1.161 144 I CA -0.781 60.608 61.300 0.148 0.000 1.032 144 I CB 2.595 40.619 38.000 0.041 0.000 1.244 144 I HN 0.201 nan 8.210 nan 0.000 0.421 145 T N 2.850 117.511 114.554 0.178 0.000 2.797 145 T HA 0.684 5.033 4.350 -0.002 0.000 0.279 145 T C -0.570 174.162 174.700 0.053 0.000 0.991 145 T CA -0.607 61.577 62.100 0.139 0.000 0.979 145 T CB 1.830 70.847 68.868 0.250 0.000 0.943 145 T HN 0.362 nan 8.240 nan 0.000 0.444 146 M N 3.472 123.085 119.600 0.023 0.000 2.181 146 M HA 0.494 4.973 4.480 -0.002 0.000 0.323 146 M C -0.419 175.906 176.300 0.042 0.000 1.004 146 M CA -1.245 54.082 55.300 0.045 0.000 0.941 146 M CB 0.920 33.560 32.600 0.066 0.000 1.579 146 M HN 0.693 nan 8.290 nan 0.000 0.427 147 L N 3.220 124.499 121.223 0.094 0.000 2.590 147 L HA 0.187 4.526 4.340 -0.002 0.000 0.227 147 L C 0.334 177.280 176.870 0.128 0.000 1.099 147 L CA 0.058 54.924 54.840 0.042 0.000 0.872 147 L CB 0.190 42.226 42.059 -0.038 0.000 1.088 147 L HN 0.697 nan 8.230 nan 0.000 0.479 148 W N 2.790 124.137 121.300 0.080 0.000 1.809 148 W HA 0.110 4.769 4.660 -0.002 0.000 0.399 148 W C 0.341 176.876 176.519 0.028 0.000 0.636 148 W CA -0.532 56.847 57.345 0.057 0.000 2.178 148 W CB 0.043 29.572 29.460 0.114 0.000 1.632 148 W HN 0.052 nan 8.180 nan 0.000 0.470 149 N N 4.093 122.788 118.700 -0.009 0.000 2.423 149 N HA -0.053 4.686 4.740 -0.002 0.000 0.275 149 N C -1.004 174.447 175.510 -0.098 0.000 1.283 149 N CA -1.062 51.979 53.050 -0.016 0.000 0.932 149 N CB 1.128 39.603 38.487 -0.020 0.000 1.185 149 N HN 0.147 nan 8.380 nan 0.000 0.483 150 P HA -0.116 nan 4.420 nan 0.000 0.219 150 P C 0.201 177.474 177.300 -0.044 0.000 1.146 150 P CA 1.097 64.188 63.100 -0.017 0.000 0.808 150 P CB 0.477 32.224 31.700 0.079 0.000 0.779 151 D N -0.065 120.318 120.400 -0.028 0.000 2.347 151 D HA -0.020 4.619 4.640 -0.002 0.000 0.213 151 D C 0.935 177.221 176.300 -0.024 0.000 0.985 151 D CA 0.747 54.735 54.000 -0.019 0.000 0.879 151 D CB 0.247 41.044 40.800 -0.005 0.000 0.919 151 D HN 0.414 nan 8.370 nan 0.000 0.526 152 E N -0.146 120.023 120.200 -0.052 0.000 2.876 152 E HA 0.151 4.500 4.350 -0.002 0.000 0.208 152 E C 1.519 178.054 176.600 -0.110 0.000 0.981 152 E CA -0.077 56.304 56.400 -0.032 0.000 1.174 152 E CB 0.738 30.461 29.700 0.039 0.000 1.047 152 E HN 0.112 nan 8.360 nan 0.000 0.477 153 L N 0.626 121.733 121.223 -0.194 0.000 2.093 153 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 153 L C 1.649 178.411 176.870 -0.179 0.000 1.085 153 L CA 1.079 55.745 54.840 -0.289 0.000 0.755 153 L CB -0.103 41.733 42.059 -0.372 0.000 0.904 153 L HN 0.070 nan 8.230 nan 0.000 0.435 154 D N 0.419 120.750 120.400 -0.115 0.000 2.178 154 D HA -0.077 4.562 4.640 -0.002 0.000 0.202 154 D C 1.730 177.979 176.300 -0.084 0.000 0.974 154 D CA 1.241 55.192 54.000 -0.081 0.000 0.841 154 D CB 0.056 40.824 40.800 -0.053 0.000 0.953 154 D HN 0.262 nan 8.370 nan 0.000 0.478 155 A N -0.146 122.622 122.820 -0.086 0.000 2.579 155 A HA 0.296 4.615 4.320 -0.002 0.000 0.273 155 A C 0.390 177.848 177.584 -0.210 0.000 1.363 155 A CA -0.086 51.859 52.037 -0.153 0.000 0.953 155 A CB -0.515 18.414 19.000 -0.119 0.000 1.034 155 A HN 0.075 nan 8.150 nan 0.000 0.536 156 M N -1.143 118.376 119.600 -0.135 0.000 2.456 156 M HA 0.458 4.937 4.480 -0.002 0.000 0.324 156 M C 1.184 177.456 176.300 -0.046 0.000 1.124 156 M CA -0.362 54.878 55.300 -0.100 0.000 0.959 156 M CB 2.156 34.697 32.600 -0.097 0.000 1.692 156 M HN 0.222 nan 8.290 nan 0.000 0.444 157 A N 3.687 126.512 122.820 0.009 0.000 2.067 157 A HA 0.197 4.516 4.320 -0.002 0.000 0.219 157 A C 0.479 178.116 177.584 0.088 0.000 1.158 157 A CA 1.020 53.103 52.037 0.077 0.000 0.661 157 A CB -0.328 18.768 19.000 0.160 0.000 0.801 157 A HN 0.777 nan 8.150 nan 0.000 0.452 158 L N -5.055 116.197 121.223 0.049 0.000 2.794 158 L HA 0.566 4.905 4.340 -0.002 0.000 0.261 158 L C -0.800 176.073 176.870 0.004 0.000 0.989 158 L CA -0.710 54.145 54.840 0.025 0.000 0.900 158 L CB 1.547 43.586 42.059 -0.033 0.000 1.473 158 L HN -0.023 nan 8.230 nan 0.000 0.414 159 T N -0.935 113.612 114.554 -0.011 0.000 2.806 159 T HA 0.679 5.028 4.350 -0.002 0.000 0.290 159 T C -2.458 172.302 174.700 0.101 0.000 0.966 159 T CA -1.501 60.573 62.100 -0.044 0.000 1.060 159 T CB 0.746 69.575 68.868 -0.065 0.000 0.927 159 T HN 0.541 nan 8.240 nan 0.000 0.485 160 P HA 0.335 nan 4.420 nan 0.000 0.274 160 P C 0.244 177.705 177.300 0.269 0.000 1.231 160 P CA -0.757 62.438 63.100 0.157 0.000 0.790 160 P CB 0.489 32.058 31.700 -0.219 0.000 0.951 161 C N 0.328 119.811 119.300 0.304 0.000 2.602 161 C HA 0.009 4.468 4.460 -0.002 0.000 0.282 161 C C 1.057 176.238 174.990 0.318 0.000 1.313 161 C CA 0.192 59.370 59.018 0.268 0.000 1.699 161 C CB -0.526 27.374 27.740 0.266 0.000 2.124 161 C HN 0.335 nan 8.230 nan 0.000 0.509 162 V N 2.963 123.073 119.914 0.326 0.000 2.223 162 V HA 0.040 4.159 4.120 -0.002 0.000 0.249 162 V C 0.568 176.799 176.094 0.228 0.000 1.233 162 V CA 0.115 62.548 62.300 0.221 0.000 1.131 162 V CB -1.413 30.512 31.823 0.171 0.000 1.298 162 V HN 0.627 nan 8.190 nan 0.000 0.498 163 Y N 1.877 122.201 120.300 0.040 0.000 2.482 163 Y HA 0.469 5.018 4.550 -0.002 0.000 0.270 163 Y C 0.565 176.493 175.900 0.046 0.000 1.152 163 Y CA -0.834 57.301 58.100 0.059 0.000 1.292 163 Y CB -0.080 38.474 38.460 0.157 0.000 1.070 163 Y HN 0.656 nan 8.280 nan 0.000 0.528 164 E N -0.378 119.499 120.200 -0.537 0.000 2.423 164 E HA 0.680 5.029 4.350 -0.002 0.000 0.280 164 E C -1.456 174.986 176.600 -0.263 0.000 1.030 164 E CA -0.913 55.244 56.400 -0.404 0.000 0.812 164 E CB 2.032 31.350 29.700 -0.636 0.000 1.313 164 E HN 0.083 nan 8.360 nan 0.000 0.456 165 T N -1.088 113.392 114.554 -0.124 0.000 3.012 165 T HA 0.416 4.765 4.350 -0.002 0.000 0.330 165 T C -1.188 173.430 174.700 -0.136 0.000 1.321 165 T CA -0.936 61.074 62.100 -0.151 0.000 1.067 165 T CB 1.652 70.470 68.868 -0.082 0.000 1.235 165 T HN 0.611 nan 8.240 nan 0.000 0.479 166 Q N 1.041 120.680 119.800 -0.268 0.000 2.321 166 Q HA 0.555 4.894 4.340 -0.002 0.000 0.270 166 Q C -1.845 173.846 176.000 -0.516 0.000 1.032 166 Q CA -0.776 54.860 55.803 -0.279 0.000 0.784 166 Q CB 1.553 30.108 28.738 -0.306 0.000 1.264 166 Q HN 0.743 nan 8.270 nan 0.000 0.448 167 W N 2.888 123.971 121.300 -0.362 0.000 2.512 167 W HA 0.476 5.135 4.660 -0.002 0.000 0.335 167 W C -1.024 175.244 176.519 -0.419 0.000 1.088 167 W CA -0.318 56.856 57.345 -0.285 0.000 1.236 167 W CB 0.831 30.180 29.460 -0.185 0.000 1.307 167 W HN 0.471 nan 8.180 nan 0.000 0.567 168 Y N 1.363 121.846 120.300 0.306 0.000 2.327 168 Y HA 0.447 4.995 4.550 -0.002 0.000 0.325 168 Y C -0.312 175.719 175.900 0.218 0.000 0.999 168 Y CA -1.329 56.908 58.100 0.228 0.000 1.195 168 Y CB 1.014 39.550 38.460 0.128 0.000 1.132 168 Y HN -0.009 nan 8.280 nan 0.000 0.455 169 V N 4.973 125.015 119.914 0.214 0.000 2.368 169 V HA 0.363 4.482 4.120 -0.002 0.000 0.266 169 V C -0.281 175.862 176.094 0.082 0.000 1.045 169 V CA -0.682 61.627 62.300 0.015 0.000 0.899 169 V CB 0.664 32.343 31.823 -0.240 0.000 1.006 169 V HN 0.639 nan 8.190 nan 0.000 0.470 170 K N 4.436 124.913 120.400 0.128 0.000 2.716 170 K HA 0.430 4.749 4.320 -0.002 0.000 0.249 170 K C -0.959 175.630 176.600 -0.019 0.000 1.004 170 K CA -0.828 55.425 56.287 -0.057 0.000 0.968 170 K CB 1.031 33.441 32.500 -0.149 0.000 1.214 170 K HN 0.789 nan 8.250 nan 0.000 0.476 171 H N 0.512 119.676 119.070 0.157 0.000 2.960 171 H HA -0.137 4.418 4.556 -0.002 0.000 0.325 171 H C 0.911 176.327 175.328 0.148 0.000 1.301 171 H CA 1.092 57.220 56.048 0.133 0.000 1.190 171 H CB -1.702 28.128 29.762 0.115 0.000 1.462 171 H HN 1.177 nan 8.280 nan 0.000 0.442 172 G N -0.888 108.089 108.800 0.296 0.000 2.196 172 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.268 172 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.268 172 G C 0.560 175.655 174.900 0.326 0.000 0.975 172 G CA 1.285 46.575 45.100 0.316 0.000 0.648 172 G HN 0.532 nan 8.290 nan 0.000 0.538 173 K N -0.844 119.684 120.400 0.214 0.000 2.106 173 K HA 0.840 5.159 4.320 -0.002 0.000 0.246 173 K C -0.352 176.203 176.600 -0.075 0.000 0.987 173 K CA -0.845 55.465 56.287 0.038 0.000 0.904 173 K CB 1.398 33.869 32.500 -0.048 0.000 1.071 173 K HN 0.277 nan 8.250 nan 0.000 0.453 174 L N 2.247 123.341 121.223 -0.215 0.000 2.404 174 L HA 0.373 4.712 4.340 -0.002 0.000 0.272 174 L C -1.503 175.258 176.870 -0.182 0.000 0.980 174 L CA -0.128 54.636 54.840 -0.127 0.000 0.836 174 L CB 1.069 43.107 42.059 -0.034 0.000 1.238 174 L HN 0.665 nan 8.230 nan 0.000 0.408 175 H N 5.171 124.353 119.070 0.188 0.000 2.469 175 H HA 0.572 5.127 4.556 -0.001 0.000 0.342 175 H C -1.269 174.192 175.328 0.222 0.000 1.115 175 H CA -0.838 55.336 56.048 0.211 0.000 1.204 175 H CB 2.719 32.608 29.762 0.212 0.000 1.492 175 H HN 0.449 nan 8.280 nan 0.000 0.499 176 L N 2.059 123.411 121.223 0.215 0.000 2.362 176 L HA 0.313 4.652 4.340 -0.002 0.000 0.275 176 L C -0.349 176.543 176.870 0.035 0.000 0.998 176 L CA -0.375 54.420 54.840 -0.074 0.000 0.820 176 L CB 1.916 43.776 42.059 -0.330 0.000 1.270 176 L HN 0.680 nan 8.230 nan 0.000 0.415 177 E N 3.589 123.759 120.200 -0.050 0.000 2.187 177 E HA 0.692 5.041 4.350 -0.002 0.000 0.268 177 E C -1.785 174.721 176.600 -0.158 0.000 0.896 177 E CA -0.723 55.658 56.400 -0.032 0.000 0.766 177 E CB 1.799 31.569 29.700 0.118 0.000 1.142 177 E HN 0.495 nan 8.360 nan 0.000 0.408 178 V N 4.288 124.095 119.914 -0.178 0.000 2.656 178 V HA 0.555 4.674 4.120 -0.002 0.000 0.307 178 V C -0.368 175.498 176.094 -0.379 0.000 1.051 178 V CA -0.899 61.257 62.300 -0.240 0.000 0.893 178 V CB 1.732 33.502 31.823 -0.088 0.000 0.999 178 V HN 0.649 nan 8.190 nan 0.000 0.426 179 R N 2.626 122.885 120.500 -0.401 0.000 2.513 179 R HA 0.802 5.141 4.340 -0.002 0.000 0.301 179 R C -0.845 175.304 176.300 -0.252 0.000 0.968 179 R CA -0.349 55.524 56.100 -0.378 0.000 0.872 179 R CB 1.827 31.953 30.300 -0.291 0.000 1.177 179 R HN 0.929 nan 8.270 nan 0.000 0.444 180 A N 4.120 126.837 122.820 -0.171 0.000 2.318 180 A HA 0.288 4.607 4.320 -0.002 0.000 0.324 180 A C 0.875 178.507 177.584 0.080 0.000 1.170 180 A CA -0.893 51.178 52.037 0.057 0.000 0.810 180 A CB 1.010 20.002 19.000 -0.013 0.000 1.198 180 A HN 1.062 nan 8.150 nan 0.000 0.484 181 R N 1.419 121.959 120.500 0.067 0.000 2.105 181 R HA -0.062 4.277 4.340 -0.002 0.000 0.239 181 R C 0.464 176.730 176.300 -0.057 0.000 1.135 181 R CA 1.801 57.812 56.100 -0.148 0.000 0.967 181 R CB -0.438 29.612 30.300 -0.417 0.000 0.861 181 R HN 0.735 nan 8.270 nan 0.000 0.442 182 S N -1.072 114.646 115.700 0.031 0.000 2.607 182 S HA 0.507 4.976 4.470 -0.002 0.000 0.273 182 S C -1.400 173.293 174.600 0.155 0.000 1.148 182 S CA -1.144 57.124 58.200 0.114 0.000 0.833 182 S CB 2.005 65.289 63.200 0.140 0.000 1.130 182 S HN 0.246 nan 8.310 nan 0.000 0.470 183 N N 0.840 119.634 118.700 0.157 0.000 2.777 183 N HA 0.214 4.953 4.740 -0.002 0.000 0.260 183 N C -2.523 172.832 175.510 -0.258 0.000 1.113 183 N CA -0.122 52.966 53.050 0.063 0.000 0.996 183 N CB 1.932 40.497 38.487 0.129 0.000 1.584 183 N HN 0.799 nan 8.380 nan 0.000 0.573 184 D N 4.629 124.919 120.400 -0.183 0.000 2.342 184 D HA 0.034 4.673 4.640 -0.002 0.000 0.260 184 D C 1.478 177.738 176.300 -0.068 0.000 1.278 184 D CA -0.081 53.760 54.000 -0.264 0.000 0.910 184 D CB 0.632 41.490 40.800 0.096 0.000 1.079 184 D HN 0.442 nan 8.370 nan 0.000 0.496 185 M N 3.358 122.887 119.600 -0.118 0.000 2.106 185 M HA -0.187 4.292 4.480 -0.002 0.000 0.259 185 M C 1.932 178.334 176.300 0.170 0.000 1.068 185 M CA 1.264 56.605 55.300 0.069 0.000 1.100 185 M CB -1.317 31.261 32.600 -0.038 0.000 1.351 185 M HN 0.554 nan 8.290 nan 0.000 0.404 186 A N 0.022 122.857 122.820 0.024 0.000 1.841 186 A HA -0.091 4.228 4.320 -0.002 0.000 0.214 186 A C 2.260 179.731 177.584 -0.190 0.000 1.195 186 A CA 1.288 53.211 52.037 -0.190 0.000 0.611 186 A CB -0.707 17.977 19.000 -0.527 0.000 0.835 186 A HN 0.423 nan 8.150 nan 0.000 0.443 187 L N -1.559 119.622 121.223 -0.071 0.000 2.121 187 L HA 0.118 4.457 4.340 -0.002 0.000 0.200 187 L C 2.908 179.829 176.870 0.085 0.000 1.132 187 L CA 0.855 55.691 54.840 -0.007 0.000 0.782 187 L CB -1.079 41.011 42.059 0.052 0.000 0.940 187 L HN 0.441 nan 8.230 nan 0.000 0.458 188 G N -0.291 108.589 108.800 0.134 0.000 2.440 188 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.218 188 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.218 188 G C 1.277 176.379 174.900 0.338 0.000 1.154 188 G CA 1.293 46.529 45.100 0.226 0.000 0.767 188 G HN 0.451 nan 8.290 nan 0.000 0.552 189 N N 1.253 120.137 118.700 0.307 0.000 2.018 189 N HA -0.098 4.641 4.740 -0.002 0.000 0.196 189 N C -0.167 175.566 175.510 0.371 0.000 1.043 189 N CA 1.873 55.152 53.050 0.382 0.000 0.856 189 N CB -0.561 38.183 38.487 0.428 0.000 1.042 189 N HN 0.189 nan 8.380 nan 0.000 0.423 190 P HA -0.118 nan 4.420 nan 0.000 0.216 190 P C 0.952 178.452 177.300 0.333 0.000 1.150 190 P CA 0.928 64.249 63.100 0.369 0.000 0.843 190 P CB -0.135 31.627 31.700 0.104 0.000 0.787 191 F N 0.826 120.881 119.950 0.175 0.000 2.031 191 F HA -0.179 4.346 4.527 -0.002 0.000 0.295 191 F C 1.971 177.909 175.800 0.231 0.000 1.133 191 F CA 1.659 59.775 58.000 0.193 0.000 1.188 191 F CB -0.976 38.139 39.000 0.191 0.000 0.974 191 F HN -0.169 nan 8.300 nan 0.000 0.473 192 N N 0.459 119.380 118.700 0.368 0.000 2.149 192 N HA -0.166 4.573 4.740 -0.002 0.000 0.188 192 N C 2.025 177.528 175.510 -0.013 0.000 1.019 192 N CA 1.673 54.884 53.050 0.269 0.000 0.857 192 N CB -0.698 38.043 38.487 0.422 0.000 0.997 192 N HN 0.246 nan 8.380 nan 0.000 0.426 193 V N 1.145 120.907 119.914 -0.253 0.000 2.261 193 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 193 V C 2.051 177.968 176.094 -0.296 0.000 1.047 193 V CA 1.518 63.464 62.300 -0.590 0.000 1.015 193 V CB -0.792 30.575 31.823 -0.761 0.000 0.642 193 V HN 0.164 nan 8.190 nan 0.000 0.446 194 F N 0.870 120.586 119.950 -0.389 0.000 2.102 194 F HA -0.244 4.282 4.527 -0.002 0.000 0.298 194 F C 2.665 178.304 175.800 -0.269 0.000 1.105 194 F CA 2.347 60.141 58.000 -0.342 0.000 1.239 194 F CB -0.460 38.378 39.000 -0.270 0.000 0.991 194 F HN 0.163 nan 8.300 nan 0.000 0.474 195 Q N -0.821 118.911 119.800 -0.113 0.000 2.096 195 Q HA -0.305 4.034 4.340 -0.002 0.000 0.208 195 Q C 2.064 177.898 176.000 -0.277 0.000 0.993 195 Q CA 2.472 58.150 55.803 -0.208 0.000 0.862 195 Q CB -0.630 28.020 28.738 -0.146 0.000 0.915 195 Q HN 0.604 nan 8.270 nan 0.000 0.416 196 Y N 0.478 120.666 120.300 -0.188 0.000 2.420 196 Y HA -0.049 4.501 4.550 -0.001 0.000 0.292 196 Y C 2.203 177.910 175.900 -0.323 0.000 1.119 196 Y CA 1.080 59.095 58.100 -0.142 0.000 1.229 196 Y CB -0.157 38.359 38.460 0.093 0.000 1.026 196 Y HN 0.322 nan 8.280 nan 0.000 0.554 197 N N 0.359 118.819 118.700 -0.399 0.000 2.069 197 N HA -0.170 4.569 4.740 -0.002 0.000 0.191 197 N C 1.778 176.897 175.510 -0.653 0.000 1.031 197 N CA 1.760 54.269 53.050 -0.902 0.000 0.852 197 N CB -0.159 37.760 38.487 -0.948 0.000 1.018 197 N HN 0.178 nan 8.380 nan 0.000 0.423 198 V N 1.946 121.468 119.914 -0.654 0.000 2.380 198 V HA -0.233 3.886 4.120 -0.002 0.000 0.251 198 V C 2.583 178.438 176.094 -0.399 0.000 1.063 198 V CA 1.429 63.416 62.300 -0.522 0.000 1.055 198 V CB -0.705 30.758 31.823 -0.599 0.000 0.657 198 V HN 0.326 nan 8.190 nan 0.000 0.455 199 L N 0.143 121.091 121.223 -0.458 0.000 2.046 199 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 199 L C 2.558 179.263 176.870 -0.274 0.000 1.077 199 L CA 2.409 56.975 54.840 -0.457 0.000 0.747 199 L CB -0.743 40.876 42.059 -0.733 0.000 0.896 199 L HN 0.436 nan 8.230 nan 0.000 0.432 200 Q N -0.425 119.243 119.800 -0.220 0.000 2.096 200 Q HA -0.270 4.069 4.340 -0.002 0.000 0.204 200 Q C 2.321 178.261 176.000 -0.100 0.000 0.982 200 Q CA 2.035 57.809 55.803 -0.049 0.000 0.850 200 Q CB -0.135 28.461 28.738 -0.238 0.000 0.901 200 Q HN 0.539 nan 8.270 nan 0.000 0.422 201 R N -0.392 119.985 120.500 -0.206 0.000 2.096 201 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 201 R C 2.448 178.665 176.300 -0.138 0.000 1.127 201 R CA 1.794 57.794 56.100 -0.167 0.000 0.968 201 R CB -0.220 29.964 30.300 -0.194 0.000 0.861 201 R HN 0.400 nan 8.270 nan 0.000 0.440 202 M N 0.088 119.572 119.600 -0.194 0.000 2.099 202 M HA -0.141 4.338 4.480 -0.002 0.000 0.262 202 M C 2.105 178.285 176.300 -0.200 0.000 1.067 202 M CA 1.356 56.514 55.300 -0.236 0.000 1.124 202 M CB -0.218 32.194 32.600 -0.314 0.000 1.353 202 M HN 0.080 nan 8.290 nan 0.000 0.410 203 I N 0.733 121.107 120.570 -0.327 0.000 2.179 203 I HA -0.194 3.975 4.170 -0.002 0.000 0.242 203 I C 2.696 178.704 176.117 -0.182 0.000 1.088 203 I CA 1.544 62.608 61.300 -0.393 0.000 1.357 203 I CB -1.723 35.927 38.000 -0.583 0.000 1.051 203 I HN 0.211 nan 8.210 nan 0.000 0.409 204 A N -0.221 122.541 122.820 -0.096 0.000 2.131 204 A HA -0.245 4.074 4.320 -0.002 0.000 0.220 204 A C 2.315 179.896 177.584 -0.004 0.000 1.158 204 A CA 1.595 53.624 52.037 -0.013 0.000 0.665 204 A CB -0.637 18.360 19.000 -0.006 0.000 0.795 204 A HN 0.576 nan 8.150 nan 0.000 0.460 205 Q N -0.443 119.352 119.800 -0.007 0.000 2.250 205 Q HA -0.034 4.305 4.340 -0.002 0.000 0.200 205 Q C 1.942 177.961 176.000 0.032 0.000 0.941 205 Q CA 1.294 57.110 55.803 0.021 0.000 0.872 205 Q CB -0.021 28.760 28.738 0.072 0.000 0.965 205 Q HN 0.658 nan 8.270 nan 0.000 0.480 206 V N -1.899 118.046 119.914 0.052 0.000 2.719 206 V HA -0.051 4.068 4.120 -0.002 0.000 0.252 206 V C 1.887 177.973 176.094 -0.014 0.000 1.065 206 V CA 1.663 63.992 62.300 0.047 0.000 1.086 206 V CB -0.714 31.167 31.823 0.097 0.000 0.700 206 V HN 0.415 nan 8.190 nan 0.000 0.467 207 T N -3.360 111.184 114.554 -0.017 0.000 3.044 207 T HA 0.412 4.761 4.350 -0.002 0.000 0.250 207 T C 1.690 176.316 174.700 -0.123 0.000 1.081 207 T CA 0.765 62.866 62.100 0.002 0.000 1.040 207 T CB 0.295 69.263 68.868 0.166 0.000 0.962 207 T HN 1.574 nan 8.240 nan 0.000 0.506 208 G N 0.861 109.605 108.800 -0.094 0.000 2.147 208 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.244 208 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.244 208 G C -0.274 174.485 174.900 -0.234 0.000 1.005 208 G CA 0.000 44.996 45.100 -0.174 0.000 0.713 208 G HN 0.648 nan 8.290 nan 0.000 0.515 209 Y N 0.674 120.938 120.300 -0.059 0.000 2.320 209 Y HA 0.489 5.038 4.550 -0.001 0.000 0.334 209 Y C 1.044 176.913 175.900 -0.051 0.000 1.055 209 Y CA -0.818 57.254 58.100 -0.047 0.000 1.143 209 Y CB 0.888 39.320 38.460 -0.047 0.000 1.193 209 Y HN 0.187 nan 8.280 nan 0.000 0.477 210 E N 2.026 122.286 120.200 0.099 0.000 2.415 210 E HA 0.014 4.363 4.350 -0.002 0.000 0.262 210 E C -0.817 175.787 176.600 0.007 0.000 1.038 210 E CA -0.518 55.903 56.400 0.035 0.000 0.921 210 E CB 0.679 30.395 29.700 0.027 0.000 0.950 210 E HN 0.396 nan 8.360 nan 0.000 0.438 211 L N 2.721 123.930 121.223 -0.023 0.000 2.584 211 L HA 0.006 4.344 4.340 -0.002 0.000 0.272 211 L C 0.990 177.807 176.870 -0.088 0.000 1.195 211 L CA 0.974 55.781 54.840 -0.056 0.000 0.920 211 L CB 0.311 42.337 42.059 -0.056 0.000 1.173 211 L HN 0.640 nan 8.230 nan 0.000 0.489 212 G N 2.965 111.653 108.800 -0.186 0.000 3.329 212 G HA2 0.243 4.202 3.960 -0.002 0.000 0.180 212 G HA3 0.243 4.202 3.960 -0.002 0.000 0.180 212 G C -0.447 174.457 174.900 0.007 0.000 1.640 212 G CA -0.208 44.699 45.100 -0.322 0.000 1.018 212 G HN 0.525 nan 8.290 nan 0.000 0.581 213 E N -1.514 118.825 120.200 0.232 0.000 2.214 213 E HA 0.470 4.819 4.350 -0.002 0.000 0.274 213 E C -1.812 174.978 176.600 0.316 0.000 0.977 213 E CA -0.726 55.855 56.400 0.302 0.000 0.827 213 E CB 1.366 31.265 29.700 0.332 0.000 1.130 213 E HN 0.250 nan 8.360 nan 0.000 0.394 214 Y N 4.669 125.052 120.300 0.139 0.000 2.464 214 Y HA 0.411 4.960 4.550 -0.001 0.000 0.326 214 Y C -1.419 174.573 175.900 0.152 0.000 0.969 214 Y CA -1.306 56.877 58.100 0.139 0.000 1.270 214 Y CB 0.311 38.882 38.460 0.185 0.000 1.103 214 Y HN 0.417 nan 8.280 nan 0.000 0.491 215 I N 7.189 127.751 120.570 -0.013 0.000 2.339 215 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 215 I C -1.035 174.978 176.117 -0.173 0.000 0.994 215 I CA -0.487 60.753 61.300 -0.100 0.000 1.191 215 I CB 1.003 38.972 38.000 -0.052 0.000 1.343 215 I HN 0.418 nan 8.210 nan 0.000 0.458 216 F N 7.180 126.923 119.950 -0.346 0.000 2.477 216 F HA 0.547 5.073 4.527 -0.001 0.000 0.335 216 F C -0.606 175.098 175.800 -0.159 0.000 1.130 216 F CA -0.546 57.273 58.000 -0.301 0.000 0.948 216 F CB 0.986 39.809 39.000 -0.295 0.000 1.154 216 F HN 0.459 nan 8.300 nan 0.000 0.439 217 N N 6.913 125.288 118.700 -0.542 0.000 2.321 217 N HA 0.525 5.264 4.740 -0.002 0.000 0.299 217 N C -1.502 173.704 175.510 -0.508 0.000 1.048 217 N CA -0.507 52.306 53.050 -0.395 0.000 0.836 217 N CB 2.704 41.044 38.487 -0.245 0.000 1.269 217 N HN 0.321 nan 8.380 nan 0.000 0.486 218 I N 0.363 120.757 120.570 -0.293 0.000 2.441 218 I HA 0.358 4.527 4.170 -0.002 0.000 0.295 218 I C 1.488 177.538 176.117 -0.112 0.000 0.994 218 I CA -0.455 60.724 61.300 -0.202 0.000 1.144 218 I CB 1.768 39.718 38.000 -0.082 0.000 1.314 218 I HN 0.741 nan 8.210 nan 0.000 0.445 219 G N 2.816 111.566 108.800 -0.084 0.000 2.473 219 G HA2 -0.085 3.873 3.960 -0.002 0.000 0.212 219 G HA3 -0.085 3.873 3.960 -0.002 0.000 0.212 219 G C 0.386 175.263 174.900 -0.038 0.000 1.211 219 G CA 0.329 45.390 45.100 -0.066 0.000 0.813 219 G HN 0.597 nan 8.290 nan 0.000 0.541 220 D N 0.446 120.842 120.400 -0.007 0.000 2.540 220 D HA 0.165 4.804 4.640 -0.002 0.000 0.251 220 D C -0.464 175.916 176.300 0.133 0.000 1.159 220 D CA -0.592 53.428 54.000 0.032 0.000 0.974 220 D CB 0.034 40.834 40.800 0.000 0.000 0.996 220 D HN 0.025 nan 8.370 nan 0.000 0.512 221 C N 6.026 125.366 119.300 0.067 0.000 2.657 221 C HA 0.186 4.645 4.460 -0.002 0.000 0.404 221 C C 0.142 175.185 174.990 0.089 0.000 1.369 221 C CA -0.169 58.879 59.018 0.049 0.000 1.665 221 C CB -1.419 26.328 27.740 0.012 0.000 2.453 221 C HN 0.624 nan 8.230 nan 0.000 0.599 222 H N 2.847 121.891 119.070 -0.042 0.000 2.949 222 H HA 0.820 5.375 4.556 -0.002 0.000 0.356 222 H C -1.721 173.556 175.328 -0.084 0.000 1.212 222 H CA -0.982 55.016 56.048 -0.083 0.000 1.136 222 H CB 1.397 31.068 29.762 -0.152 0.000 1.869 222 H HN 0.345 nan 8.280 nan 0.000 0.556 223 V N 1.705 121.642 119.914 0.038 0.000 2.668 223 V HA 0.149 4.268 4.120 -0.002 0.000 0.304 223 V C -1.126 175.018 176.094 0.083 0.000 1.071 223 V CA -0.877 61.455 62.300 0.054 0.000 0.894 223 V CB 1.386 33.267 31.823 0.096 0.000 1.008 223 V HN 0.630 nan 8.190 nan 0.000 0.425 224 Y N 2.929 123.376 120.300 0.245 0.000 2.442 224 Y HA 0.155 4.704 4.550 -0.001 0.000 0.330 224 Y C 2.179 178.192 175.900 0.187 0.000 1.129 224 Y CA 0.730 58.901 58.100 0.118 0.000 1.365 224 Y CB 1.125 39.493 38.460 -0.153 0.000 1.233 224 Y HN 0.952 nan 8.280 nan 0.000 0.529 225 T N 0.134 114.911 114.554 0.371 0.000 2.592 225 T HA -0.388 3.961 4.350 -0.002 0.000 0.267 225 T C 1.965 176.837 174.700 0.287 0.000 1.060 225 T CA 2.068 64.353 62.100 0.308 0.000 1.167 225 T CB -0.255 68.791 68.868 0.297 0.000 0.863 225 T HN 0.646 nan 8.240 nan 0.000 0.431 226 R N 0.313 120.994 120.500 0.303 0.000 2.159 226 R HA -0.063 4.276 4.340 -0.002 0.000 0.237 226 R C 2.449 178.881 176.300 0.219 0.000 1.131 226 R CA 1.405 57.563 56.100 0.097 0.000 0.982 226 R CB -0.513 29.593 30.300 -0.323 0.000 0.868 226 R HN 0.767 nan 8.270 nan 0.000 0.453 227 H N -0.563 118.710 119.070 0.339 0.000 2.421 227 H HA -0.111 4.444 4.556 -0.002 0.000 0.298 227 H C 1.753 177.287 175.328 0.344 0.000 1.087 227 H CA 0.822 57.124 56.048 0.424 0.000 1.330 227 H CB 0.138 30.173 29.762 0.455 0.000 1.388 227 H HN 0.128 nan 8.280 nan 0.000 0.526 228 I N 1.643 122.431 120.570 0.363 0.000 2.121 228 I HA -0.381 3.788 4.170 -0.002 0.000 0.243 228 I C 1.830 178.064 176.117 0.195 0.000 1.047 228 I CA 1.580 63.023 61.300 0.239 0.000 1.308 228 I CB -1.095 37.006 38.000 0.170 0.000 1.015 228 I HN 0.428 nan 8.210 nan 0.000 0.410 229 D N 0.644 121.138 120.400 0.157 0.000 2.106 229 D HA -0.219 4.420 4.640 -0.002 0.000 0.191 229 D C 1.772 178.128 176.300 0.092 0.000 0.997 229 D CA 1.597 55.655 54.000 0.097 0.000 0.834 229 D CB -0.413 40.418 40.800 0.052 0.000 0.956 229 D HN 0.377 nan 8.370 nan 0.000 0.448 230 N N 0.333 119.093 118.700 0.100 0.000 2.331 230 N HA -0.001 4.738 4.740 -0.002 0.000 0.180 230 N C 2.001 177.638 175.510 0.212 0.000 1.019 230 N CA 0.140 53.205 53.050 0.025 0.000 0.881 230 N CB -0.185 38.090 38.487 -0.352 0.000 0.972 230 N HN 0.195 nan 8.380 nan 0.000 0.435 231 L N 0.467 121.897 121.223 0.345 0.000 2.056 231 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 231 L C 1.993 178.972 176.870 0.181 0.000 1.078 231 L CA 1.097 56.121 54.840 0.307 0.000 0.749 231 L CB -0.226 41.979 42.059 0.243 0.000 0.901 231 L HN 0.140 nan 8.230 nan 0.000 0.433 232 K N 0.160 120.642 120.400 0.137 0.000 2.147 232 K HA -0.149 4.170 4.320 -0.002 0.000 0.205 232 K C 2.003 178.652 176.600 0.081 0.000 1.049 232 K CA 1.229 57.571 56.287 0.091 0.000 0.936 232 K CB -0.110 32.434 32.500 0.073 0.000 0.722 232 K HN 0.275 nan 8.250 nan 0.000 0.446 233 I N 0.710 121.330 120.570 0.084 0.000 2.202 233 I HA -0.291 3.878 4.170 -0.002 0.000 0.242 233 I C 2.714 178.882 176.117 0.085 0.000 1.091 233 I CA 1.150 62.488 61.300 0.064 0.000 1.368 233 I CB -0.247 37.777 38.000 0.040 0.000 1.058 233 I HN 0.229 nan 8.210 nan 0.000 0.410 234 Q N 0.903 120.779 119.800 0.127 0.000 2.112 234 Q HA -0.224 4.115 4.340 -0.002 0.000 0.206 234 Q C 2.165 178.239 176.000 0.124 0.000 0.987 234 Q CA 1.760 57.654 55.803 0.152 0.000 0.858 234 Q CB -0.049 28.830 28.738 0.235 0.000 0.905 234 Q HN 0.440 nan 8.270 nan 0.000 0.420 235 M N 0.067 119.733 119.600 0.110 0.000 2.722 235 M HA -0.060 4.419 4.480 -0.002 0.000 0.238 235 M C 0.477 176.811 176.300 0.057 0.000 1.098 235 M CA 0.607 55.955 55.300 0.081 0.000 1.062 235 M CB 0.350 32.987 32.600 0.062 0.000 1.573 235 M HN 0.139 nan 8.290 nan 0.000 0.531 236 E N -0.255 119.978 120.200 0.056 0.000 2.514 236 E HA 0.167 4.516 4.350 -0.002 0.000 0.215 236 E C 0.137 176.755 176.600 0.030 0.000 0.946 236 E CA 0.139 56.561 56.400 0.037 0.000 1.038 236 E CB 0.538 30.259 29.700 0.035 0.000 1.069 236 E HN 0.399 nan 8.360 nan 0.000 0.503 237 R N 1.827 122.354 120.500 0.044 0.000 2.490 237 R HA 0.102 4.441 4.340 -0.002 0.000 0.280 237 R C 0.622 176.920 176.300 -0.003 0.000 1.077 237 R CA -0.037 56.087 56.100 0.039 0.000 1.065 237 R CB 0.800 31.148 30.300 0.080 0.000 1.003 237 R HN 0.033 nan 8.270 nan 0.000 0.470 238 E N 2.590 122.752 120.200 -0.063 0.000 2.392 238 E HA -0.078 4.271 4.350 -0.002 0.000 0.264 238 E C -0.687 175.714 176.600 -0.333 0.000 1.024 238 E CA 0.044 56.329 56.400 -0.193 0.000 0.903 238 E CB 0.764 30.312 29.700 -0.252 0.000 0.963 238 E HN 0.391 nan 8.360 nan 0.000 0.432 239 Q N 2.030 121.646 119.800 -0.307 0.000 2.199 239 Q HA 0.418 4.757 4.340 -0.002 0.000 0.232 239 Q C -0.945 174.753 176.000 -0.503 0.000 0.969 239 Q CA -0.432 55.228 55.803 -0.238 0.000 0.925 239 Q CB 0.987 29.700 28.738 -0.041 0.000 1.198 239 Q HN 0.421 nan 8.270 nan 0.000 0.494 240 F N -0.604 119.396 119.950 0.084 0.000 2.654 240 F HA 0.324 4.850 4.527 -0.002 0.000 0.334 240 F C 0.203 176.055 175.800 0.087 0.000 1.078 240 F CA -1.135 56.912 58.000 0.079 0.000 0.986 240 F CB 1.171 40.220 39.000 0.081 0.000 1.362 240 F HN 0.252 nan 8.300 nan 0.000 0.498 241 E N 0.882 121.257 120.200 0.293 0.000 2.354 241 E HA 0.377 4.726 4.350 -0.002 0.000 0.269 241 E C -0.414 176.288 176.600 0.168 0.000 1.036 241 E CA -0.359 56.151 56.400 0.182 0.000 0.876 241 E CB 1.284 31.066 29.700 0.136 0.000 1.009 241 E HN 0.628 nan 8.360 nan 0.000 0.416 242 A N 5.396 128.291 122.820 0.124 0.000 2.522 242 A HA 0.181 4.500 4.320 -0.002 0.000 0.256 242 A C -1.775 175.838 177.584 0.048 0.000 1.086 242 A CA -0.931 51.157 52.037 0.085 0.000 0.763 242 A CB -0.582 18.454 19.000 0.059 0.000 1.024 242 A HN 0.296 nan 8.150 nan 0.000 0.502 243 P HA 0.066 nan 4.420 nan 0.000 0.271 243 P C -0.149 177.124 177.300 -0.044 0.000 1.216 243 P CA -0.263 62.826 63.100 -0.018 0.000 0.776 243 P CB 0.713 32.363 31.700 -0.083 0.000 0.881 244 E N 1.975 122.163 120.200 -0.018 0.000 2.392 244 E HA 0.082 4.431 4.350 -0.002 0.000 0.264 244 E C -0.922 175.663 176.600 -0.024 0.000 1.024 244 E CA -0.399 55.997 56.400 -0.007 0.000 0.903 244 E CB 0.526 30.242 29.700 0.027 0.000 0.963 244 E HN 0.282 nan 8.360 nan 0.000 0.432 245 L N 7.368 128.580 121.223 -0.018 0.000 2.408 245 L HA 0.275 4.614 4.340 -0.002 0.000 0.257 245 L C -1.419 175.492 176.870 0.068 0.000 1.053 245 L CA -0.646 54.184 54.840 -0.018 0.000 0.922 245 L CB 0.296 42.306 42.059 -0.082 0.000 1.261 245 L HN 0.531 nan 8.230 nan 0.000 0.458 246 W N 6.468 127.737 121.300 -0.051 0.000 2.469 246 W HA 0.403 5.062 4.660 -0.002 0.000 0.321 246 W C -0.599 175.897 176.519 -0.038 0.000 1.415 246 W CA -0.010 57.314 57.345 -0.035 0.000 1.308 246 W CB 0.345 29.792 29.460 -0.022 0.000 1.368 246 W HN 0.414 nan 8.180 nan 0.000 0.546 247 I N 6.491 126.635 120.570 -0.708 0.000 2.441 247 I HA 0.043 4.212 4.170 -0.002 0.000 0.295 247 I C 0.120 175.378 176.117 -1.432 0.000 0.994 247 I CA -1.239 59.544 61.300 -0.862 0.000 1.144 247 I CB 1.583 39.297 38.000 -0.477 0.000 1.314 247 I HN 0.390 nan 8.210 nan 0.000 0.445 248 N N 7.707 125.616 118.700 -1.319 0.000 2.386 248 N HA 0.003 4.742 4.740 -0.002 0.000 0.273 248 N C -1.863 173.288 175.510 -0.598 0.000 1.331 248 N CA -0.661 51.798 53.050 -0.986 0.000 0.891 248 N CB 0.765 38.964 38.487 -0.480 0.000 1.139 248 N HN 0.270 nan 8.380 nan 0.000 0.487 249 P HA -0.118 nan 4.420 nan 0.000 0.220 249 P C 0.260 177.442 177.300 -0.197 0.000 1.148 249 P CA 1.142 64.079 63.100 -0.273 0.000 0.803 249 P CB 0.195 31.791 31.700 -0.174 0.000 0.782 250 E N -0.584 119.505 120.200 -0.185 0.000 2.204 250 E HA -0.045 4.304 4.350 -0.002 0.000 0.194 250 E C 0.288 176.772 176.600 -0.195 0.000 0.989 250 E CA 0.270 56.581 56.400 -0.149 0.000 0.824 250 E CB -0.362 29.272 29.700 -0.110 0.000 0.756 250 E HN 0.089 nan 8.360 nan 0.000 0.477 251 V N 2.017 121.747 119.914 -0.307 0.000 2.540 251 V HA -0.072 4.047 4.120 -0.002 0.000 0.297 251 V C 0.991 176.950 176.094 -0.225 0.000 1.024 251 V CA 0.778 62.838 62.300 -0.400 0.000 1.105 251 V CB 0.783 32.044 31.823 -0.936 0.000 0.938 251 V HN 0.127 nan 8.190 nan 0.000 0.482 252 K N 1.759 122.066 120.400 -0.155 0.000 2.399 252 K HA 0.182 4.501 4.320 -0.002 0.000 0.196 252 K C 0.101 176.700 176.600 -0.002 0.000 1.103 252 K CA 0.031 56.279 56.287 -0.065 0.000 0.986 252 K CB 0.602 33.064 32.500 -0.063 0.000 0.952 252 K HN 0.855 nan 8.250 nan 0.000 0.541 253 D N -0.760 119.638 120.400 -0.003 0.000 2.362 253 D HA 0.084 4.723 4.640 -0.002 0.000 0.247 253 D C 0.297 176.774 176.300 0.295 0.000 1.050 253 D CA -0.576 53.485 54.000 0.102 0.000 0.839 253 D CB 0.954 41.777 40.800 0.037 0.000 1.283 253 D HN -0.167 nan 8.370 nan 0.000 0.477 254 F N 3.153 123.293 119.950 0.316 0.000 2.171 254 F HA -0.102 4.424 4.527 -0.002 0.000 0.300 254 F C 0.635 176.860 175.800 0.710 0.000 1.090 254 F CA 1.277 59.627 58.000 0.583 0.000 1.293 254 F CB -0.126 39.133 39.000 0.432 0.000 1.013 254 F HN 0.508 nan 8.300 nan 0.000 0.486 255 Y N -0.017 120.333 120.300 0.083 0.000 2.470 255 Y HA 0.123 4.672 4.550 -0.002 0.000 0.302 255 Y C 1.113 177.007 175.900 -0.009 0.000 1.194 255 Y CA -0.366 57.706 58.100 -0.045 0.000 1.271 255 Y CB -1.055 37.407 38.460 0.003 0.000 1.092 255 Y HN 0.078 nan 8.280 nan 0.000 0.513 256 D N -1.324 119.164 120.400 0.147 0.000 2.433 256 D HA 0.074 4.713 4.640 -0.002 0.000 0.211 256 D C -0.168 176.090 176.300 -0.071 0.000 1.114 256 D CA 0.060 54.060 54.000 0.000 0.000 0.837 256 D CB 0.048 40.798 40.800 -0.084 0.000 0.984 256 D HN 0.032 nan 8.370 nan 0.000 0.505 257 F N 0.837 120.778 119.950 -0.014 0.000 2.418 257 F HA 0.338 4.864 4.527 -0.002 0.000 0.341 257 F C 1.234 177.084 175.800 0.083 0.000 1.120 257 F CA 0.372 58.393 58.000 0.036 0.000 1.232 257 F CB 1.309 40.363 39.000 0.091 0.000 1.175 257 F HN -0.372 nan 8.300 nan 0.000 0.569 258 T N 2.787 117.562 114.554 0.368 0.000 2.894 258 T HA 0.255 4.604 4.350 -0.002 0.000 0.309 258 T C 0.680 175.648 174.700 0.446 0.000 1.208 258 T CA -0.611 61.663 62.100 0.291 0.000 1.016 258 T CB 0.980 69.944 68.868 0.160 0.000 1.192 258 T HN 0.520 nan 8.240 nan 0.000 0.491 259 I N 2.778 123.545 120.570 0.328 0.000 2.185 259 I HA -0.124 4.044 4.170 -0.002 0.000 0.246 259 I C 1.541 177.918 176.117 0.433 0.000 1.088 259 I CA 2.282 63.794 61.300 0.354 0.000 1.347 259 I CB -0.335 37.759 38.000 0.158 0.000 1.041 259 I HN 0.794 nan 8.210 nan 0.000 0.415 260 D N 0.580 121.156 120.400 0.294 0.000 2.309 260 D HA -0.157 4.482 4.640 -0.002 0.000 0.212 260 D C 1.266 177.757 176.300 0.318 0.000 0.968 260 D CA 1.144 55.301 54.000 0.262 0.000 0.882 260 D CB -0.231 40.671 40.800 0.170 0.000 0.918 260 D HN 0.476 nan 8.370 nan 0.000 0.503 261 D N -0.722 119.853 120.400 0.291 0.000 2.336 261 D HA 0.028 4.667 4.640 -0.002 0.000 0.229 261 D C -0.414 175.770 176.300 -0.193 0.000 1.061 261 D CA 0.331 54.360 54.000 0.048 0.000 0.875 261 D CB 0.159 40.855 40.800 -0.173 0.000 0.904 261 D HN 0.193 nan 8.370 nan 0.000 0.525 262 F N 0.429 120.586 119.950 0.344 0.000 2.540 262 F HA 0.403 4.929 4.527 -0.002 0.000 0.317 262 F C 0.323 176.398 175.800 0.459 0.000 1.104 262 F CA -0.996 57.213 58.000 0.348 0.000 0.913 262 F CB 2.235 41.420 39.000 0.307 0.000 1.170 262 F HN -0.469 nan 8.300 nan 0.000 0.450 263 K N 2.540 123.274 120.400 0.557 0.000 2.523 263 K HA 0.670 4.989 4.320 -0.002 0.000 0.257 263 K C -2.331 174.303 176.600 0.057 0.000 0.932 263 K CA -0.821 55.702 56.287 0.393 0.000 0.812 263 K CB 2.109 34.831 32.500 0.370 0.000 1.326 263 K HN 0.583 nan 8.250 nan 0.000 0.433 264 L N 5.405 126.474 121.223 -0.257 0.000 2.294 264 L HA 0.473 4.812 4.340 -0.002 0.000 0.283 264 L C -1.374 175.401 176.870 -0.158 0.000 1.015 264 L CA -0.545 54.014 54.840 -0.468 0.000 0.831 264 L CB 1.007 42.290 42.059 -1.294 0.000 1.217 264 L HN 0.585 nan 8.230 nan 0.000 0.420 265 I N 5.634 126.159 120.570 -0.074 0.000 2.337 265 I HA 0.266 4.435 4.170 -0.002 0.000 0.291 265 I C 0.638 176.751 176.117 -0.007 0.000 1.046 265 I CA 0.121 61.413 61.300 -0.014 0.000 1.324 265 I CB 0.018 38.022 38.000 0.007 0.000 1.409 265 I HN 0.621 nan 8.210 nan 0.000 0.494 266 N N 4.840 123.551 118.700 0.019 0.000 2.663 266 N HA -0.262 4.477 4.740 -0.002 0.000 0.263 266 N C -0.985 174.566 175.510 0.067 0.000 1.109 266 N CA 0.200 53.265 53.050 0.025 0.000 0.701 266 N CB -0.474 38.021 38.487 0.013 0.000 0.879 266 N HN 0.509 nan 8.380 nan 0.000 0.550 267 Y N 2.301 122.545 120.300 -0.094 0.000 2.724 267 Y HA 0.250 4.799 4.550 -0.002 0.000 0.332 267 Y C 0.319 176.078 175.900 -0.235 0.000 1.276 267 Y CA -0.590 57.448 58.100 -0.103 0.000 1.597 267 Y CB -0.123 38.322 38.460 -0.024 0.000 1.584 267 Y HN 0.016 nan 8.280 nan 0.000 0.478 268 K N 5.500 125.747 120.400 -0.255 0.000 2.322 268 K HA 0.214 4.533 4.320 -0.002 0.000 0.283 268 K C -0.174 175.851 176.600 -0.957 0.000 1.042 268 K CA -0.093 55.749 56.287 -0.741 0.000 0.958 268 K CB 0.600 32.622 32.500 -0.797 0.000 0.984 268 K HN 0.716 nan 8.250 nan 0.000 0.473 269 H N -1.001 117.558 119.070 -0.852 0.000 2.966 269 H HA 0.434 4.989 4.556 -0.002 0.000 0.330 269 H C -0.231 174.984 175.328 -0.188 0.000 1.292 269 H CA -1.399 54.359 56.048 -0.484 0.000 1.127 269 H CB 0.846 30.324 29.762 -0.474 0.000 1.863 269 H HN 0.666 nan 8.280 nan 0.000 0.543 270 G N 0.034 109.043 108.800 0.349 0.000 2.599 270 G HA2 0.076 4.035 3.960 -0.002 0.000 0.264 270 G HA3 0.076 4.035 3.960 -0.002 0.000 0.264 270 G C -0.094 174.933 174.900 0.211 0.000 1.200 270 G CA -0.002 45.272 45.100 0.289 0.000 0.896 270 G HN 0.678 nan 8.290 nan 0.000 0.536 271 D N -0.318 120.165 120.400 0.137 0.000 1.589 271 D HA 0.106 4.745 4.640 -0.002 0.000 0.313 271 D C 0.662 176.974 176.300 0.021 0.000 1.383 271 D CA 1.180 55.229 54.000 0.081 0.000 1.143 271 D CB 0.105 40.936 40.800 0.052 0.000 2.125 271 D HN 0.315 nan 8.370 nan 0.000 0.684 272 K N -1.377 119.025 120.400 0.003 0.000 2.556 272 K HA 0.680 4.999 4.320 -0.002 0.000 0.274 272 K C -1.799 174.779 176.600 -0.036 0.000 0.966 272 K CA -0.544 55.728 56.287 -0.025 0.000 0.865 272 K CB 1.446 33.929 32.500 -0.029 0.000 1.444 272 K HN 0.197 nan 8.250 nan 0.000 0.433 273 L N 2.446 123.637 121.223 -0.054 0.000 2.482 273 L HA 0.525 4.864 4.340 -0.002 0.000 0.263 273 L C -1.406 175.307 176.870 -0.261 0.000 0.957 273 L CA -1.102 53.635 54.840 -0.173 0.000 0.836 273 L CB 1.932 43.893 42.059 -0.163 0.000 1.324 273 L HN 0.448 nan 8.230 nan 0.000 0.406 274 L N 2.301 123.290 121.223 -0.389 0.000 2.309 274 L HA 0.618 4.957 4.340 -0.002 0.000 0.282 274 L C -1.322 175.214 176.870 -0.557 0.000 1.036 274 L CA 0.234 54.889 54.840 -0.308 0.000 0.806 274 L CB 1.162 43.121 42.059 -0.167 0.000 1.220 274 L HN 0.235 nan 8.230 nan 0.000 0.429 275 F N 2.285 122.237 119.950 0.003 0.000 2.507 275 F HA 0.407 4.933 4.527 -0.002 0.000 0.328 275 F C 0.210 176.094 175.800 0.139 0.000 1.136 275 F CA -0.800 57.214 58.000 0.024 0.000 0.930 275 F CB 1.436 40.324 39.000 -0.187 0.000 1.166 275 F HN 0.441 nan 8.300 nan 0.000 0.436 276 E N 2.154 122.566 120.200 0.353 0.000 2.384 276 E HA 0.288 4.637 4.350 -0.002 0.000 0.266 276 E C -0.664 176.248 176.600 0.520 0.000 1.012 276 E CA -0.352 56.215 56.400 0.279 0.000 0.901 276 E CB 1.059 30.754 29.700 -0.009 0.000 0.967 276 E HN 0.250 nan 8.360 nan 0.000 0.435 277 V N 1.907 122.025 119.914 0.340 0.000 2.607 277 V HA 0.519 4.638 4.120 -0.002 0.000 0.289 277 V C 0.220 176.419 176.094 0.174 0.000 1.053 277 V CA -0.426 62.020 62.300 0.243 0.000 0.996 277 V CB 1.205 33.102 31.823 0.124 0.000 0.995 277 V HN 0.795 nan 8.190 nan 0.000 0.476 278 A N 4.140 126.883 122.820 -0.129 0.000 2.413 278 A HA 0.992 5.311 4.320 -0.002 0.000 0.307 278 A C -0.633 176.762 177.584 -0.315 0.000 1.087 278 A CA -0.435 51.340 52.037 -0.436 0.000 0.750 278 A CB 2.130 20.343 19.000 -1.311 0.000 1.296 278 A HN 1.383 nan 8.150 nan 0.000 0.423 279 V N 0.000 119.757 119.914 -0.261 0.000 2.409 279 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 279 V CA 0.000 62.218 62.300 -0.137 0.000 1.235 279 V CB 0.000 31.768 31.823 -0.091 0.000 1.184 279 V HN 0.000 nan 8.190 nan 0.000 0.556