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 2o5j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N -1.778 119.443 121.223 -0.003 0.000 2.746 2 L HA 0.593 4.933 4.340 -0.000 0.000 0.230 2 L C 0.778 177.647 176.870 -0.001 0.000 1.034 2 L CA 0.180 55.019 54.840 -0.002 0.000 0.922 2 L CB -0.775 41.283 42.059 -0.001 0.000 1.496 2 L HN 0.622 nan 8.230 nan 0.000 0.498 3 D N 0.236 120.635 120.400 -0.001 0.000 2.267 3 D HA 0.019 4.658 4.640 -0.000 0.000 0.258 3 D C 2.032 178.331 176.300 -0.001 0.000 1.207 3 D CA 1.477 55.477 54.000 -0.000 0.000 0.954 3 D CB 0.025 40.825 40.800 0.000 0.000 0.975 3 D HN 0.107 nan 8.370 nan 0.000 0.371 4 S N -1.115 114.583 115.700 -0.003 0.000 2.446 4 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 4 S C 1.599 176.193 174.600 -0.010 0.000 1.016 4 S CA 0.723 58.921 58.200 -0.004 0.000 0.943 4 S CB -0.032 63.165 63.200 -0.004 0.000 0.786 4 S HN 0.081 nan 8.310 nan 0.000 0.508 5 K N 0.352 120.745 120.400 -0.011 0.000 2.137 5 K HA 0.119 4.439 4.320 -0.000 0.000 0.202 5 K C 1.955 178.548 176.600 -0.012 0.000 1.052 5 K CA 0.601 56.879 56.287 -0.015 0.000 0.961 5 K CB -0.218 32.273 32.500 -0.015 0.000 0.741 5 K HN 0.237 nan 8.250 nan 0.000 0.452 6 L N 1.917 123.135 121.223 -0.007 0.000 2.083 6 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 6 L C 0.948 177.816 176.870 -0.002 0.000 1.083 6 L CA 1.582 56.420 54.840 -0.004 0.000 0.752 6 L CB -0.411 41.647 42.059 -0.002 0.000 0.899 6 L HN -0.036 nan 8.230 nan 0.000 0.433 7 K N 1.361 121.759 120.400 -0.003 0.000 2.146 7 K HA 0.194 4.513 4.320 -0.000 0.000 0.220 7 K C -0.690 175.907 176.600 -0.006 0.000 1.227 7 K CA 0.359 56.645 56.287 -0.001 0.000 1.185 7 K CB -0.919 31.582 32.500 0.001 0.000 1.333 7 K HN 0.305 nan 8.250 nan 0.000 0.242 8 A N 3.352 126.170 122.820 -0.004 0.000 2.354 8 A HA 0.596 4.915 4.320 -0.000 0.000 0.321 8 A C -2.542 175.044 177.584 0.003 0.000 1.125 8 A CA -1.777 50.253 52.037 -0.011 0.000 0.799 8 A CB 0.705 19.697 19.000 -0.014 0.000 1.293 8 A HN 0.338 nan 8.150 nan 0.000 0.452 9 P HA 0.111 nan 4.420 nan 0.000 0.253 9 P C -0.561 176.782 177.300 0.071 0.000 1.170 9 P CA 0.273 63.391 63.100 0.030 0.000 0.806 9 P CB 0.021 31.728 31.700 0.011 0.000 0.775 10 V N 6.111 126.068 119.914 0.072 0.000 2.381 10 V HA 0.009 4.129 4.120 -0.000 0.000 0.257 10 V C 0.477 176.653 176.094 0.137 0.000 1.057 10 V CA -0.096 62.254 62.300 0.083 0.000 1.013 10 V CB -1.153 30.696 31.823 0.042 0.000 1.069 10 V HN 0.379 nan 8.190 nan 0.000 0.484 11 F N 5.877 125.824 119.950 -0.005 0.000 2.466 11 F HA 0.392 4.919 4.527 -0.000 0.000 0.363 11 F C 0.906 176.718 175.800 0.019 0.000 1.109 11 F CA -0.345 57.659 58.000 0.006 0.000 1.161 11 F CB 0.642 39.636 39.000 -0.010 0.000 1.117 11 F HN 0.562 nan 8.300 nan 0.000 0.539 12 T N 3.954 118.307 114.554 -0.335 0.000 2.823 12 T HA 0.781 5.131 4.350 -0.000 0.000 0.279 12 T C -0.886 173.548 174.700 -0.444 0.000 0.998 12 T CA -0.713 61.214 62.100 -0.289 0.000 0.994 12 T CB 1.424 70.194 68.868 -0.163 0.000 0.960 12 T HN 0.305 nan 8.240 nan 0.000 0.448 13 V N 3.389 123.130 119.914 -0.289 0.000 2.823 13 V HA 0.694 4.814 4.120 -0.000 0.000 0.312 13 V C -0.183 175.790 176.094 -0.202 0.000 1.072 13 V CA -1.092 61.074 62.300 -0.223 0.000 0.937 13 V CB 2.214 34.005 31.823 -0.055 0.000 1.013 13 V HN 0.943 nan 8.190 nan 0.000 0.430 14 R N 1.378 121.697 120.500 -0.302 0.000 2.797 14 R HA 0.493 4.833 4.340 -0.000 0.000 0.274 14 R C -1.075 174.989 176.300 -0.393 0.000 1.652 14 R CA -0.251 55.674 56.100 -0.292 0.000 1.175 14 R CB 1.851 31.976 30.300 -0.291 0.000 1.283 14 R HN 0.716 nan 8.270 nan 0.000 0.513 15 T N 1.893 116.301 114.554 -0.243 0.000 2.848 15 T HA 0.317 4.667 4.350 -0.000 0.000 0.285 15 T C -1.077 173.557 174.700 -0.109 0.000 0.995 15 T CA -0.596 61.366 62.100 -0.230 0.000 0.970 15 T CB 1.084 69.893 68.868 -0.099 0.000 0.976 15 T HN 0.252 nan 8.240 nan 0.000 0.441 16 Q N 2.827 122.579 119.800 -0.080 0.000 2.333 16 Q HA 0.584 4.924 4.340 -0.000 0.000 0.268 16 Q C 0.698 176.726 176.000 0.048 0.000 1.007 16 Q CA -0.310 55.495 55.803 0.003 0.000 0.810 16 Q CB 1.336 30.096 28.738 0.037 0.000 1.264 16 Q HN 1.174 nan 8.270 nan 0.000 0.452 17 G N 2.640 111.467 108.800 0.044 0.000 2.645 17 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.239 17 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.239 17 G C -0.041 174.897 174.900 0.064 0.000 1.331 17 G CA -0.023 45.112 45.100 0.059 0.000 0.890 17 G HN 0.638 nan 8.290 nan 0.000 0.572 18 R N -0.127 120.419 120.500 0.078 0.000 2.432 18 R HA 0.352 4.692 4.340 -0.000 0.000 0.260 18 R C 1.563 177.932 176.300 0.114 0.000 0.935 18 R CA 0.508 56.657 56.100 0.083 0.000 1.080 18 R CB 0.567 30.908 30.300 0.069 0.000 1.155 18 R HN 0.399 nan 8.270 nan 0.000 0.531 19 E N 0.060 120.346 120.200 0.144 0.000 2.094 19 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 19 E C -0.492 176.278 176.600 0.283 0.000 0.950 19 E CA 0.744 57.274 56.400 0.217 0.000 0.842 19 E CB 0.188 30.022 29.700 0.224 0.000 0.816 19 E HN 0.199 nan 8.360 nan 0.000 0.465 20 Y N -0.601 119.721 120.300 0.036 0.000 2.420 20 Y HA 0.573 5.123 4.550 -0.000 0.000 0.334 20 Y C -0.295 175.468 175.900 -0.228 0.000 1.094 20 Y CA -0.648 57.356 58.100 -0.159 0.000 1.126 20 Y CB 1.691 40.092 38.460 -0.099 0.000 1.217 20 Y HN 0.037 nan 8.280 nan 0.000 0.462 21 G N 5.540 113.832 108.800 -0.847 0.000 2.417 21 G HA2 0.200 4.160 3.960 -0.000 0.000 0.282 21 G HA3 0.200 4.160 3.960 -0.000 0.000 0.282 21 G C -1.779 172.029 174.900 -1.820 0.000 1.388 21 G CA -0.656 43.812 45.100 -1.053 0.000 1.276 21 G HN 0.613 nan 8.290 nan 0.000 0.602 22 E N 0.835 120.024 120.200 -1.685 0.000 2.313 22 E HA 0.537 4.887 4.350 -0.000 0.000 0.272 22 E C -1.076 174.647 176.600 -1.462 0.000 1.038 22 E CA -0.216 55.386 56.400 -1.329 0.000 0.863 22 E CB 1.612 30.830 29.700 -0.803 0.000 1.060 22 E HN 0.307 nan 8.360 nan 0.000 0.402 23 F N 0.915 120.701 119.950 -0.273 0.000 2.745 23 F HA 0.231 4.758 4.527 -0.000 0.000 0.343 23 F C -0.359 175.301 175.800 -0.232 0.000 1.196 23 F CA -0.817 56.985 58.000 -0.331 0.000 1.021 23 F CB 0.967 39.861 39.000 -0.175 0.000 1.297 23 F HN 0.050 nan 8.300 nan 0.000 0.486 24 V N 4.511 124.329 119.914 -0.160 0.000 2.532 24 V HA 0.648 4.768 4.120 -0.000 0.000 0.295 24 V C -0.544 175.542 176.094 -0.013 0.000 1.041 24 V CA -0.807 61.457 62.300 -0.061 0.000 0.926 24 V CB 2.122 33.897 31.823 -0.080 0.000 0.992 24 V HN 0.651 nan 8.190 nan 0.000 0.457 25 L N 4.714 125.995 121.223 0.096 0.000 2.596 25 L HA 0.750 5.090 4.340 -0.000 0.000 0.265 25 L C -0.946 175.985 176.870 0.102 0.000 0.962 25 L CA 0.063 55.000 54.840 0.162 0.000 0.891 25 L CB 1.415 43.652 42.059 0.297 0.000 1.248 25 L HN 0.850 nan 8.230 nan 0.000 0.410 26 E N 4.908 125.152 120.200 0.074 0.000 2.423 26 E HA 0.622 4.972 4.350 -0.000 0.000 0.280 26 E C -3.200 173.423 176.600 0.039 0.000 1.030 26 E CA -1.900 54.532 56.400 0.053 0.000 0.812 26 E CB 2.371 32.100 29.700 0.048 0.000 1.313 26 E HN 0.323 nan 8.360 nan 0.000 0.456 27 P HA 0.470 nan 4.420 nan 0.000 0.278 27 P C -0.789 176.528 177.300 0.029 0.000 1.258 27 P CA -0.478 62.642 63.100 0.034 0.000 0.811 27 P CB 0.651 32.369 31.700 0.029 0.000 1.063 28 L N -0.257 120.995 121.223 0.048 0.000 2.370 28 L HA 0.485 4.825 4.340 -0.000 0.000 0.266 28 L C 0.876 177.807 176.870 0.102 0.000 1.002 28 L CA -1.005 53.869 54.840 0.057 0.000 0.818 28 L CB 1.537 43.654 42.059 0.097 0.000 1.325 28 L HN 0.330 nan 8.230 nan 0.000 0.418 29 E N 1.278 121.563 120.200 0.142 0.000 4.520 29 E HA 0.137 4.487 4.350 -0.000 0.000 0.569 29 E C -0.287 176.434 176.600 0.202 0.000 1.225 29 E CA -0.228 56.283 56.400 0.184 0.000 3.810 29 E CB 0.243 30.089 29.700 0.243 0.000 1.842 29 E HN 0.445 nan 8.360 nan 0.000 0.397 30 R N -0.313 120.292 120.500 0.176 0.000 2.254 30 R HA 0.266 4.606 4.340 -0.000 0.000 0.318 30 R C 0.477 176.792 176.300 0.026 0.000 1.031 30 R CA 0.387 56.539 56.100 0.087 0.000 0.905 30 R CB 0.840 31.165 30.300 0.042 0.000 1.050 30 R HN 0.787 nan 8.270 nan 0.000 0.456 31 G N 2.392 111.209 108.800 0.027 0.000 2.321 31 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.287 31 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.287 31 G C 0.227 175.079 174.900 -0.080 0.000 1.018 31 G CA 0.293 45.378 45.100 -0.025 0.000 0.855 31 G HN 0.707 nan 8.290 nan 0.000 0.507 32 F N -0.142 119.814 119.950 0.011 0.000 2.582 32 F HA 0.243 4.770 4.527 -0.000 0.000 0.290 32 F C 2.607 178.389 175.800 -0.029 0.000 1.115 32 F CA 0.824 58.819 58.000 -0.009 0.000 1.445 32 F CB 0.184 39.181 39.000 -0.004 0.000 1.126 32 F HN 0.246 nan 8.300 nan 0.000 0.574 33 G N -0.035 108.878 108.800 0.188 0.000 2.442 33 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 33 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 33 G C 1.599 176.461 174.900 -0.064 0.000 1.141 33 G CA 1.383 46.539 45.100 0.093 0.000 0.763 33 G HN 0.230 nan 8.290 nan 0.000 0.554 34 V N 0.774 120.679 119.914 -0.015 0.000 2.453 34 V HA -0.111 4.008 4.120 -0.000 0.000 0.247 34 V C 3.021 179.010 176.094 -0.175 0.000 1.048 34 V CA 2.108 64.342 62.300 -0.110 0.000 1.049 34 V CB -0.916 30.963 31.823 0.093 0.000 0.672 34 V HN 0.345 nan 8.190 nan 0.000 0.457 35 T N 0.574 115.083 114.554 -0.075 0.000 2.915 35 T HA -0.018 4.332 4.350 -0.000 0.000 0.269 35 T C 1.769 176.466 174.700 -0.005 0.000 1.071 35 T CA 1.360 63.432 62.100 -0.047 0.000 1.132 35 T CB -0.145 68.665 68.868 -0.098 0.000 0.878 35 T HN 0.315 nan 8.240 nan 0.000 0.479 36 L N 0.042 121.257 121.223 -0.013 0.000 2.200 36 L HA 0.260 4.600 4.340 -0.000 0.000 0.200 36 L C 3.059 179.824 176.870 -0.175 0.000 1.072 36 L CA 0.798 55.614 54.840 -0.041 0.000 0.787 36 L CB -0.995 41.065 42.059 0.000 0.000 0.957 36 L HN 0.280 nan 8.230 nan 0.000 0.459 37 G N 0.617 109.186 108.800 -0.386 0.000 2.446 37 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.217 37 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.217 37 G C 1.368 175.954 174.900 -0.523 0.000 1.168 37 G CA 1.242 45.951 45.100 -0.652 0.000 0.771 37 G HN 0.321 nan 8.290 nan 0.000 0.551 38 N N 1.632 120.020 118.700 -0.519 0.000 2.043 38 N HA -0.051 4.689 4.740 -0.000 0.000 0.193 38 N C -0.062 175.424 175.510 -0.039 0.000 1.037 38 N CA 1.665 54.644 53.050 -0.118 0.000 0.851 38 N CB -1.151 37.321 38.487 -0.025 0.000 1.027 38 N HN 0.165 nan 8.380 nan 0.000 0.422 39 P HA -0.082 nan 4.420 nan 0.000 0.215 39 P C 1.689 178.977 177.300 -0.021 0.000 1.157 39 P CA 1.084 64.169 63.100 -0.026 0.000 0.868 39 P CB -0.069 31.617 31.700 -0.022 0.000 0.788 40 L N -0.938 120.264 121.223 -0.034 0.000 2.079 40 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 40 L C 2.783 179.669 176.870 0.026 0.000 1.081 40 L CA 1.610 56.442 54.840 -0.014 0.000 0.752 40 L CB -0.635 41.411 42.059 -0.020 0.000 0.896 40 L HN -0.099 nan 8.230 nan 0.000 0.433 41 R N -0.056 120.474 120.500 0.050 0.000 2.070 41 R HA -0.145 4.195 4.340 -0.000 0.000 0.233 41 R C 2.439 178.790 176.300 0.085 0.000 1.137 41 R CA 1.303 57.468 56.100 0.108 0.000 0.945 41 R CB -0.255 30.151 30.300 0.176 0.000 0.845 41 R HN 0.113 nan 8.270 nan 0.000 0.430 42 R N 0.331 120.868 120.500 0.061 0.000 2.127 42 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 42 R C 2.142 178.461 176.300 0.032 0.000 1.134 42 R CA 1.236 57.364 56.100 0.046 0.000 0.975 42 R CB -0.349 29.966 30.300 0.027 0.000 0.865 42 R HN 0.372 nan 8.270 nan 0.000 0.447 43 I N 0.764 121.344 120.570 0.017 0.000 2.277 43 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 43 I C 2.364 178.499 176.117 0.030 0.000 1.094 43 I CA 0.933 62.236 61.300 0.004 0.000 1.393 43 I CB -0.932 37.057 38.000 -0.019 0.000 1.078 43 I HN 0.105 nan 8.210 nan 0.000 0.417 44 L N 0.159 121.410 121.223 0.047 0.000 2.261 44 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 44 L C 2.451 179.374 176.870 0.089 0.000 1.114 44 L CA 1.076 55.958 54.840 0.069 0.000 0.777 44 L CB -0.383 41.731 42.059 0.092 0.000 0.910 44 L HN 0.275 nan 8.230 nan 0.000 0.440 45 L N -2.385 118.891 121.223 0.089 0.000 2.269 45 L HA 0.022 4.362 4.340 -0.000 0.000 0.200 45 L C 2.292 179.220 176.870 0.097 0.000 1.069 45 L CA 0.780 55.681 54.840 0.101 0.000 0.804 45 L CB 0.194 42.315 42.059 0.102 0.000 0.987 45 L HN 0.019 nan 8.230 nan 0.000 0.468 46 S N -0.692 115.055 115.700 0.079 0.000 2.412 46 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 46 S C 1.933 176.569 174.600 0.060 0.000 1.048 46 S CA 0.863 59.110 58.200 0.079 0.000 0.954 46 S CB 0.002 63.240 63.200 0.063 0.000 0.840 46 S HN 0.667 nan 8.310 nan 0.000 0.503 47 S N 2.544 118.266 115.700 0.036 0.000 2.378 47 S HA -0.135 4.335 4.470 -0.000 0.000 0.221 47 S C 0.775 175.391 174.600 0.027 0.000 1.037 47 S CA 0.823 59.035 58.200 0.020 0.000 1.069 47 S CB -0.996 62.205 63.200 0.002 0.000 1.006 47 S HN 0.244 nan 8.310 nan 0.000 0.423 48 I N 4.441 125.031 120.570 0.033 0.000 3.209 48 I HA 0.109 4.279 4.170 -0.000 0.000 0.288 48 I C -2.134 174.006 176.117 0.038 0.000 1.182 48 I CA -1.325 59.994 61.300 0.033 0.000 1.472 48 I CB -0.903 37.121 38.000 0.041 0.000 1.515 48 I HN 0.298 nan 8.210 nan 0.000 0.646 49 P HA 0.267 nan 4.420 nan 0.000 0.271 49 P C 0.442 177.748 177.300 0.009 0.000 1.233 49 P CA -0.080 63.016 63.100 -0.007 0.000 0.795 49 P CB 0.715 32.391 31.700 -0.040 0.000 0.936 50 G N -1.068 107.734 108.800 0.003 0.000 2.772 50 G HA2 0.662 4.622 3.960 -0.000 0.000 0.284 50 G HA3 0.662 4.622 3.960 -0.000 0.000 0.284 50 G C -1.499 173.450 174.900 0.082 0.000 1.217 50 G CA -0.276 44.854 45.100 0.050 0.000 0.831 50 G HN 0.701 nan 8.290 nan 0.000 0.523 51 T N -2.836 111.815 114.554 0.161 0.000 2.952 51 T HA 0.854 5.204 4.350 -0.000 0.000 0.305 51 T C -0.616 174.207 174.700 0.205 0.000 1.064 51 T CA 0.175 62.379 62.100 0.174 0.000 1.008 51 T CB 1.629 70.300 68.868 -0.329 0.000 1.078 51 T HN 2.096 nan 8.240 nan 0.000 0.459 52 A N 2.054 125.021 122.820 0.246 0.000 2.606 52 A HA 0.739 5.059 4.320 -0.000 0.000 0.293 52 A C -0.653 176.924 177.584 -0.012 0.000 1.082 52 A CA -0.908 51.084 52.037 -0.075 0.000 0.685 52 A CB 1.610 20.287 19.000 -0.538 0.000 1.284 52 A HN 1.006 nan 8.150 nan 0.000 0.408 53 V N 2.106 121.980 119.914 -0.066 0.000 2.446 53 V HA 0.170 4.290 4.120 -0.000 0.000 0.276 53 V C 1.142 177.214 176.094 -0.038 0.000 1.030 53 V CA 1.061 63.343 62.300 -0.029 0.000 1.033 53 V CB 0.447 32.244 31.823 -0.043 0.000 0.993 53 V HN 1.016 nan 8.190 nan 0.000 0.477 54 T N 2.620 117.175 114.554 0.001 0.000 3.044 54 T HA 0.093 4.443 4.350 -0.000 0.000 0.255 54 T C 0.659 175.300 174.700 -0.098 0.000 1.073 54 T CA 0.902 62.978 62.100 -0.041 0.000 1.125 54 T CB 0.191 69.040 68.868 -0.032 0.000 0.908 54 T HN 0.800 nan 8.240 nan 0.000 0.480 55 S N -0.085 115.589 115.700 -0.043 0.000 2.588 55 S HA 0.703 5.173 4.470 -0.000 0.000 0.269 55 S C -1.656 172.965 174.600 0.035 0.000 1.157 55 S CA -0.813 57.374 58.200 -0.022 0.000 0.824 55 S CB 1.836 65.007 63.200 -0.049 0.000 1.126 55 S HN -0.029 nan 8.310 nan 0.000 0.464 56 V N 1.570 121.526 119.914 0.070 0.000 3.049 56 V HA 0.701 4.821 4.120 -0.000 0.000 0.309 56 V C -1.971 174.253 176.094 0.216 0.000 1.148 56 V CA -0.704 61.670 62.300 0.123 0.000 0.990 56 V CB 2.031 33.911 31.823 0.096 0.000 1.039 56 V HN 1.005 nan 8.190 nan 0.000 0.430 57 Y N 3.847 124.173 120.300 0.042 0.000 2.317 57 Y HA 0.609 5.159 4.550 -0.000 0.000 0.325 57 Y C -0.914 175.005 175.900 0.033 0.000 1.066 57 Y CA -1.410 56.711 58.100 0.035 0.000 1.203 57 Y CB 1.019 39.498 38.460 0.030 0.000 1.127 57 Y HN 0.482 nan 8.280 nan 0.000 0.451 58 I N 5.635 126.048 120.570 -0.262 0.000 2.395 58 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 58 I C 1.338 176.981 176.117 -0.790 0.000 1.023 58 I CA -0.000 61.071 61.300 -0.381 0.000 1.350 58 I CB 1.418 39.318 38.000 -0.166 0.000 1.409 58 I HN 0.675 nan 8.210 nan 0.000 0.507 59 E N 4.061 123.882 120.200 -0.631 0.000 2.038 59 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 59 E C 0.963 177.369 176.600 -0.324 0.000 1.000 59 E CA 1.821 57.870 56.400 -0.585 0.000 0.803 59 E CB 0.110 29.642 29.700 -0.279 0.000 0.750 59 E HN 0.669 nan 8.360 nan 0.000 0.448 60 D N -0.122 120.161 120.400 -0.195 0.000 2.349 60 D HA 0.019 4.659 4.640 -0.000 0.000 0.215 60 D C 0.333 176.587 176.300 -0.077 0.000 1.016 60 D CA 0.033 53.974 54.000 -0.099 0.000 0.870 60 D CB 0.306 41.062 40.800 -0.073 0.000 0.917 60 D HN -0.107 nan 8.370 nan 0.000 0.524 61 V N 1.551 121.404 119.914 -0.102 0.000 2.607 61 V HA 0.117 4.237 4.120 -0.000 0.000 0.289 61 V C 0.840 176.961 176.094 0.045 0.000 1.053 61 V CA -0.457 61.817 62.300 -0.044 0.000 0.996 61 V CB 1.480 33.282 31.823 -0.035 0.000 0.995 61 V HN 0.015 nan 8.190 nan 0.000 0.476 62 L N 2.660 123.898 121.223 0.025 0.000 2.433 62 L HA 0.446 4.786 4.340 -0.000 0.000 0.200 62 L C 0.773 177.842 176.870 0.331 0.000 1.059 62 L CA 0.797 55.728 54.840 0.151 0.000 0.835 62 L CB -0.928 41.173 42.059 0.070 0.000 1.076 62 L HN 0.607 nan 8.230 nan 0.000 0.481 63 H N -0.012 119.141 119.070 0.139 0.000 2.630 63 H HA 0.360 4.915 4.556 -0.000 0.000 0.343 63 H C 0.481 175.908 175.328 0.165 0.000 1.232 63 H CA -0.841 55.321 56.048 0.189 0.000 1.294 63 H CB 0.985 30.908 29.762 0.269 0.000 1.746 63 H HN 0.104 nan 8.280 nan 0.000 0.593 64 E N 0.638 121.011 120.200 0.288 0.000 2.285 64 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 64 E C -0.084 176.453 176.600 -0.105 0.000 0.997 64 E CA 0.613 56.998 56.400 -0.025 0.000 0.845 64 E CB 0.099 29.628 29.700 -0.284 0.000 0.782 64 E HN 0.395 nan 8.360 nan 0.000 0.491 65 F N 1.091 121.111 119.950 0.118 0.000 2.713 65 F HA 0.266 4.793 4.527 -0.000 0.000 0.294 65 F C 0.374 176.209 175.800 0.058 0.000 1.152 65 F CA -0.426 57.624 58.000 0.083 0.000 1.385 65 F CB 0.191 39.245 39.000 0.091 0.000 0.981 65 F HN -0.208 nan 8.300 nan 0.000 0.514 66 S N -0.788 115.019 115.700 0.178 0.000 2.722 66 S HA 0.590 5.060 4.470 -0.000 0.000 0.292 66 S C 0.120 174.748 174.600 0.048 0.000 1.135 66 S CA -0.747 57.501 58.200 0.080 0.000 1.003 66 S CB 1.943 65.147 63.200 0.007 0.000 1.067 66 S HN 0.195 nan 8.310 nan 0.000 0.546 67 T N 0.833 115.401 114.554 0.024 0.000 2.848 67 T HA 0.610 4.960 4.350 -0.000 0.000 0.285 67 T C -0.885 173.814 174.700 -0.002 0.000 0.995 67 T CA -0.744 61.364 62.100 0.015 0.000 0.970 67 T CB -0.022 68.858 68.868 0.020 0.000 0.976 67 T HN 0.469 nan 8.240 nan 0.000 0.441 68 I N 6.325 126.892 120.570 -0.006 0.000 2.353 68 I HA 0.368 4.537 4.170 -0.000 0.000 0.293 68 I C -2.099 174.011 176.117 -0.011 0.000 0.992 68 I CA -2.643 58.648 61.300 -0.016 0.000 1.268 68 I CB 1.610 39.596 38.000 -0.023 0.000 1.387 68 I HN 0.452 nan 8.210 nan 0.000 0.478 69 P HA 0.087 nan 4.420 nan 0.000 0.269 69 P C 0.825 178.119 177.300 -0.010 0.000 1.209 69 P CA 0.397 63.491 63.100 -0.010 0.000 0.776 69 P CB 0.634 32.326 31.700 -0.013 0.000 0.876 70 G N 0.510 109.307 108.800 -0.006 0.000 2.168 70 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.263 70 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.263 70 G C -0.080 174.820 174.900 -0.001 0.000 0.977 70 G CA 0.055 45.152 45.100 -0.005 0.000 0.659 70 G HN 0.539 nan 8.290 nan 0.000 0.533 71 V N 1.703 121.617 119.914 0.001 0.000 2.409 71 V HA 0.384 4.504 4.120 -0.000 0.000 0.290 71 V C 1.415 177.515 176.094 0.011 0.000 1.017 71 V CA -0.187 62.117 62.300 0.008 0.000 0.841 71 V CB 1.530 33.355 31.823 0.003 0.000 1.003 71 V HN 0.281 nan 8.190 nan 0.000 0.426 72 K N 3.677 124.087 120.400 0.016 0.000 2.001 72 K HA -0.129 4.191 4.320 -0.000 0.000 0.214 72 K C 0.767 177.374 176.600 0.011 0.000 1.050 72 K CA 1.534 57.828 56.287 0.011 0.000 0.934 72 K CB 0.182 32.687 32.500 0.009 0.000 0.718 72 K HN 0.772 nan 8.250 nan 0.000 0.443 73 E N 1.965 122.175 120.200 0.018 0.000 2.415 73 E HA -0.033 4.316 4.350 -0.000 0.000 0.262 73 E C -0.366 176.244 176.600 0.015 0.000 1.038 73 E CA 0.022 56.433 56.400 0.017 0.000 0.921 73 E CB 0.282 30.000 29.700 0.031 0.000 0.950 73 E HN 0.217 nan 8.360 nan 0.000 0.438 74 D N 0.385 120.793 120.400 0.013 0.000 2.253 74 D HA 0.075 4.715 4.640 -0.000 0.000 0.249 74 D C 1.085 177.390 176.300 0.007 0.000 1.049 74 D CA -0.542 53.466 54.000 0.014 0.000 0.929 74 D CB 1.402 42.213 40.800 0.019 0.000 1.176 74 D HN 0.094 nan 8.370 nan 0.000 0.437 75 V N 2.430 122.348 119.914 0.006 0.000 2.313 75 V HA -0.278 3.841 4.120 -0.000 0.000 0.253 75 V C 2.194 178.274 176.094 -0.023 0.000 1.070 75 V CA 1.791 64.089 62.300 -0.003 0.000 1.057 75 V CB -0.553 31.272 31.823 0.003 0.000 0.653 75 V HN 0.575 nan 8.190 nan 0.000 0.450 76 V N -0.441 119.446 119.914 -0.045 0.000 2.343 76 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 76 V C 2.373 178.445 176.094 -0.037 0.000 1.051 76 V CA 2.273 64.528 62.300 -0.074 0.000 1.036 76 V CB -0.674 31.094 31.823 -0.092 0.000 0.654 76 V HN 0.594 nan 8.190 nan 0.000 0.451 77 E N 0.046 120.238 120.200 -0.015 0.000 2.152 77 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 77 E C 2.021 178.627 176.600 0.009 0.000 0.983 77 E CA 0.951 57.349 56.400 -0.003 0.000 0.818 77 E CB -0.122 29.580 29.700 0.003 0.000 0.758 77 E HN 0.637 nan 8.360 nan 0.000 0.467 78 I N 0.547 121.126 120.570 0.014 0.000 2.162 78 I HA -0.195 3.975 4.170 -0.000 0.000 0.238 78 I C 2.291 178.424 176.117 0.026 0.000 1.076 78 I CA 0.860 62.179 61.300 0.031 0.000 1.353 78 I CB -0.461 37.559 38.000 0.033 0.000 1.063 78 I HN 0.229 nan 8.210 nan 0.000 0.408 79 I N -0.490 120.087 120.570 0.010 0.000 2.423 79 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 79 I C 2.263 178.377 176.117 -0.005 0.000 1.151 79 I CA 1.655 62.957 61.300 0.004 0.000 1.421 79 I CB -0.716 37.276 38.000 -0.014 0.000 1.079 79 I HN 0.120 nan 8.210 nan 0.000 0.431 80 L N 1.068 122.287 121.223 -0.006 0.000 2.044 80 L HA -0.113 4.226 4.340 -0.000 0.000 0.205 80 L C 2.329 179.200 176.870 0.002 0.000 1.075 80 L CA 1.864 56.700 54.840 -0.006 0.000 0.747 80 L CB -0.797 41.258 42.059 -0.007 0.000 0.903 80 L HN 0.360 nan 8.230 nan 0.000 0.435 81 N N -1.212 117.497 118.700 0.015 0.000 2.289 81 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 81 N C 1.768 177.289 175.510 0.019 0.000 1.016 81 N CA 0.839 53.905 53.050 0.027 0.000 0.872 81 N CB -0.040 38.479 38.487 0.053 0.000 0.973 81 N HN 0.306 nan 8.380 nan 0.000 0.433 82 L N 0.278 121.509 121.223 0.013 0.000 2.109 82 L HA -0.091 4.248 4.340 -0.000 0.000 0.207 82 L C 1.941 178.792 176.870 -0.031 0.000 1.086 82 L CA 0.974 55.812 54.840 -0.004 0.000 0.760 82 L CB -0.291 41.772 42.059 0.006 0.000 0.910 82 L HN 0.088 nan 8.230 nan 0.000 0.437 83 K N 0.237 120.618 120.400 -0.032 0.000 2.281 83 K HA -0.230 4.090 4.320 -0.000 0.000 0.203 83 K C 1.939 178.513 176.600 -0.043 0.000 1.046 83 K CA 1.254 57.510 56.287 -0.053 0.000 0.938 83 K CB -0.071 32.404 32.500 -0.043 0.000 0.737 83 K HN 0.311 nan 8.250 nan 0.000 0.458 84 E N 0.672 120.858 120.200 -0.023 0.000 2.299 84 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 84 E C -0.279 176.308 176.600 -0.021 0.000 0.998 84 E CA -0.032 56.360 56.400 -0.014 0.000 0.851 84 E CB 0.236 29.937 29.700 0.001 0.000 0.795 84 E HN 0.119 nan 8.360 nan 0.000 0.492 85 L N 1.753 122.955 121.223 -0.034 0.000 2.477 85 L HA 0.034 4.374 4.340 -0.000 0.000 0.272 85 L C -0.310 176.523 176.870 -0.061 0.000 1.157 85 L CA 0.057 54.866 54.840 -0.052 0.000 0.889 85 L CB 1.296 43.302 42.059 -0.090 0.000 1.158 85 L HN -0.029 nan 8.230 nan 0.000 0.473 86 V N 6.731 126.612 119.914 -0.054 0.000 2.328 86 V HA 0.514 4.634 4.120 -0.000 0.000 0.278 86 V C -0.081 175.960 176.094 -0.089 0.000 1.021 86 V CA -0.512 61.750 62.300 -0.063 0.000 0.838 86 V CB 1.568 33.369 31.823 -0.036 0.000 0.999 86 V HN 0.481 nan 8.190 nan 0.000 0.447 87 V N 4.408 124.238 119.914 -0.140 0.000 2.975 87 V HA 0.761 4.881 4.120 -0.000 0.000 0.318 87 V C -0.193 175.705 176.094 -0.326 0.000 1.077 87 V CA -1.050 61.141 62.300 -0.181 0.000 1.000 87 V CB 1.726 33.468 31.823 -0.134 0.000 1.066 87 V HN 0.989 nan 8.190 nan 0.000 0.452 88 R N 1.834 122.162 120.500 -0.286 0.000 2.575 88 R HA 0.508 4.848 4.340 -0.000 0.000 0.292 88 R C -1.636 174.569 176.300 -0.160 0.000 1.246 88 R CA -0.480 55.438 56.100 -0.303 0.000 0.973 88 R CB 0.857 31.080 30.300 -0.128 0.000 1.187 88 R HN 0.699 nan 8.270 nan 0.000 0.478 89 F N 2.878 122.833 119.950 0.009 0.000 2.375 89 F HA 0.279 4.806 4.527 -0.000 0.000 0.313 89 F C 1.287 177.090 175.800 0.005 0.000 1.176 89 F CA -1.026 56.977 58.000 0.005 0.000 1.142 89 F CB 0.467 39.468 39.000 0.002 0.000 1.275 89 F HN 0.437 nan 8.300 nan 0.000 0.544 90 L N 0.731 122.079 121.223 0.209 0.000 2.638 90 L HA 0.332 4.672 4.340 -0.000 0.000 0.232 90 L C -0.841 176.084 176.870 0.090 0.000 1.099 90 L CA 0.253 55.159 54.840 0.110 0.000 0.883 90 L CB -0.233 41.873 42.059 0.077 0.000 1.136 90 L HN 0.825 nan 8.230 nan 0.000 0.492 91 N N -3.452 115.309 118.700 0.102 0.000 2.598 91 N HA 0.388 5.128 4.740 -0.000 0.000 0.263 91 N C -2.529 173.012 175.510 0.051 0.000 1.254 91 N CA -1.755 51.331 53.050 0.061 0.000 0.863 91 N CB 0.411 38.918 38.487 0.034 0.000 1.586 91 N HN -0.403 nan 8.380 nan 0.000 0.491 92 P HA -0.196 nan 4.420 nan 0.000 0.218 92 P C 1.080 178.375 177.300 -0.010 0.000 1.152 92 P CA 1.593 64.703 63.100 0.017 0.000 0.857 92 P CB 0.205 31.911 31.700 0.010 0.000 0.787 93 S N -1.276 114.415 115.700 -0.015 0.000 2.423 93 S HA -0.119 4.351 4.470 -0.000 0.000 0.238 93 S C 0.831 175.389 174.600 -0.071 0.000 1.028 93 S CA 0.767 58.947 58.200 -0.034 0.000 1.000 93 S CB -0.803 62.382 63.200 -0.025 0.000 0.797 93 S HN 0.098 nan 8.310 nan 0.000 0.487 94 L N 1.760 122.925 121.223 -0.095 0.000 2.352 94 L HA 0.275 4.614 4.340 -0.000 0.000 0.272 94 L C 0.835 177.550 176.870 -0.257 0.000 1.109 94 L CA -0.340 54.362 54.840 -0.230 0.000 0.952 94 L CB 0.965 42.826 42.059 -0.330 0.000 1.314 94 L HN 0.101 nan 8.230 nan 0.000 0.427 95 Q N 0.357 120.042 119.800 -0.192 0.000 2.226 95 Q HA 0.049 4.389 4.340 -0.000 0.000 0.199 95 Q C 0.767 176.670 176.000 -0.161 0.000 0.945 95 Q CA 0.719 56.445 55.803 -0.128 0.000 0.861 95 Q CB 0.713 29.407 28.738 -0.073 0.000 0.953 95 Q HN 0.486 nan 8.270 nan 0.000 0.490 96 T N 0.205 114.644 114.554 -0.191 0.000 2.985 96 T HA 0.536 4.886 4.350 -0.000 0.000 0.315 96 T C -1.543 173.032 174.700 -0.207 0.000 1.001 96 T CA -0.588 61.417 62.100 -0.159 0.000 1.016 96 T CB 0.590 69.413 68.868 -0.076 0.000 0.993 96 T HN -0.136 nan 8.240 nan 0.000 0.454 97 V N 5.459 125.205 119.914 -0.279 0.000 2.384 97 V HA 0.460 4.580 4.120 -0.000 0.000 0.287 97 V C 0.560 176.611 176.094 -0.071 0.000 1.020 97 V CA -0.657 61.510 62.300 -0.222 0.000 0.850 97 V CB 1.785 33.373 31.823 -0.391 0.000 0.987 97 V HN 0.943 nan 8.190 nan 0.000 0.436 98 T N 6.904 121.443 114.554 -0.025 0.000 2.738 98 T HA 0.480 4.830 4.350 -0.000 0.000 0.298 98 T C -0.217 174.531 174.700 0.080 0.000 0.962 98 T CA -0.250 61.870 62.100 0.033 0.000 0.972 98 T CB 0.318 69.210 68.868 0.041 0.000 0.928 98 T HN 0.227 nan 8.240 nan 0.000 0.474 99 L N 4.441 125.728 121.223 0.106 0.000 2.331 99 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 99 L C 0.033 177.193 176.870 0.483 0.000 1.106 99 L CA 0.124 55.095 54.840 0.218 0.000 0.824 99 L CB 0.448 42.452 42.059 -0.091 0.000 1.142 99 L HN 0.480 nan 8.230 nan 0.000 0.443 100 L N 4.811 126.291 121.223 0.429 0.000 2.334 100 L HA 0.730 5.069 4.340 -0.000 0.000 0.276 100 L C -0.780 176.018 176.870 -0.120 0.000 1.014 100 L CA -0.614 54.341 54.840 0.192 0.000 0.815 100 L CB 1.959 44.071 42.059 0.089 0.000 1.268 100 L HN 0.541 nan 8.230 nan 0.000 0.428 101 L N 3.815 124.793 121.223 -0.408 0.000 2.545 101 L HA 0.557 4.896 4.340 -0.000 0.000 0.258 101 L C -1.760 174.882 176.870 -0.379 0.000 0.942 101 L CA -0.498 53.946 54.840 -0.662 0.000 0.855 101 L CB 2.001 43.080 42.059 -1.633 0.000 1.374 101 L HN 0.593 nan 8.230 nan 0.000 0.411 102 K N 3.915 124.150 120.400 -0.274 0.000 2.588 102 K HA 0.842 5.162 4.320 -0.000 0.000 0.250 102 K C -1.974 174.538 176.600 -0.147 0.000 0.972 102 K CA -0.262 55.918 56.287 -0.178 0.000 0.821 102 K CB 2.089 34.517 32.500 -0.120 0.000 1.249 102 K HN 0.801 nan 8.250 nan 0.000 0.442 103 A N 3.669 126.413 122.820 -0.126 0.000 2.475 103 A HA 0.685 5.005 4.320 -0.000 0.000 0.301 103 A C -1.419 176.123 177.584 -0.071 0.000 1.059 103 A CA -0.693 51.286 52.037 -0.096 0.000 0.710 103 A CB 1.483 20.422 19.000 -0.101 0.000 1.288 103 A HN 0.762 nan 8.150 nan 0.000 0.408 104 E N 0.069 120.236 120.200 -0.055 0.000 2.369 104 E HA 0.651 5.001 4.350 -0.000 0.000 0.270 104 E C 0.250 176.831 176.600 -0.032 0.000 0.909 104 E CA -0.304 56.071 56.400 -0.042 0.000 0.775 104 E CB 2.221 31.897 29.700 -0.039 0.000 1.270 104 E HN 1.842 nan 8.360 nan 0.000 0.445 105 G N 1.468 110.253 108.800 -0.025 0.000 2.642 105 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.231 105 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.231 105 G C -2.366 172.526 174.900 -0.014 0.000 1.338 105 G CA -0.909 44.180 45.100 -0.018 0.000 0.883 105 G HN 0.468 nan 8.290 nan 0.000 0.570 106 P HA 0.193 nan 4.420 nan 0.000 0.277 106 P C 0.010 177.309 177.300 -0.003 0.000 1.617 106 P CA 0.948 64.046 63.100 -0.003 0.000 0.829 106 P CB -0.555 31.144 31.700 -0.002 0.000 1.774 107 K N -0.966 119.428 120.400 -0.009 0.000 2.267 107 K HA 0.459 4.779 4.320 -0.000 0.000 0.246 107 K C -0.680 175.910 176.600 -0.017 0.000 0.954 107 K CA -0.933 55.346 56.287 -0.015 0.000 0.824 107 K CB 2.014 34.497 32.500 -0.028 0.000 1.167 107 K HN -0.070 nan 8.250 nan 0.000 0.431 108 E N 1.525 121.709 120.200 -0.026 0.000 2.229 108 E HA 0.144 4.494 4.350 -0.000 0.000 0.283 108 E C -0.726 175.785 176.600 -0.149 0.000 1.030 108 E CA -0.826 55.533 56.400 -0.069 0.000 0.836 108 E CB 1.602 31.258 29.700 -0.073 0.000 1.068 108 E HN 0.271 nan 8.360 nan 0.000 0.401 109 V N 4.909 124.713 119.914 -0.183 0.000 2.353 109 V HA 0.111 4.231 4.120 -0.000 0.000 0.264 109 V C 0.129 176.102 176.094 -0.202 0.000 1.049 109 V CA -0.462 61.747 62.300 -0.152 0.000 0.896 109 V CB -0.152 31.616 31.823 -0.091 0.000 1.025 109 V HN 0.600 nan 8.190 nan 0.000 0.475 110 K N 3.754 124.073 120.400 -0.136 0.000 2.168 110 K HA 0.831 5.151 4.320 -0.000 0.000 0.239 110 K C 1.015 177.646 176.600 0.052 0.000 0.999 110 K CA -0.328 55.910 56.287 -0.081 0.000 0.900 110 K CB 1.325 33.784 32.500 -0.070 0.000 1.111 110 K HN 0.343 nan 8.250 nan 0.000 0.452 111 A N 0.776 123.651 122.820 0.091 0.000 2.119 111 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 111 A C 2.073 179.779 177.584 0.204 0.000 1.153 111 A CA 1.204 53.353 52.037 0.187 0.000 0.692 111 A CB -0.764 18.284 19.000 0.080 0.000 0.799 111 A HN 0.862 nan 8.150 nan 0.000 0.458 112 R N -0.273 120.296 120.500 0.114 0.000 2.236 112 R HA -0.066 4.274 4.340 -0.000 0.000 0.208 112 R C 1.189 177.550 176.300 0.103 0.000 1.036 112 R CA 1.471 57.630 56.100 0.098 0.000 1.001 112 R CB -0.461 29.869 30.300 0.051 0.000 0.896 112 R HN 0.272 nan 8.270 nan 0.000 0.464 113 D N -0.019 120.431 120.400 0.083 0.000 2.350 113 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 113 D C -0.441 175.837 176.300 -0.037 0.000 0.968 113 D CA 0.290 54.288 54.000 -0.005 0.000 0.894 113 D CB -0.051 40.701 40.800 -0.079 0.000 0.909 113 D HN 0.141 nan 8.370 nan 0.000 0.520 114 F N 0.801 120.751 119.950 -0.001 0.000 2.538 114 F HA 0.128 4.654 4.527 -0.000 0.000 0.371 114 F C 0.345 176.152 175.800 0.011 0.000 1.087 114 F CA -0.940 57.065 58.000 0.008 0.000 1.250 114 F CB 0.392 39.403 39.000 0.018 0.000 1.110 114 F HN -0.120 nan 8.300 nan 0.000 0.570 115 L N 4.613 125.902 121.223 0.111 0.000 2.584 115 L HA 0.278 4.618 4.340 -0.000 0.000 0.272 115 L C -2.518 174.428 176.870 0.126 0.000 1.195 115 L CA -2.006 52.886 54.840 0.087 0.000 0.920 115 L CB -1.244 40.843 42.059 0.047 0.000 1.173 115 L HN 0.273 nan 8.230 nan 0.000 0.489 116 P HA 0.166 nan 4.420 nan 0.000 0.265 116 P C -0.609 176.735 177.300 0.073 0.000 1.193 116 P CA -0.148 63.003 63.100 0.086 0.000 0.765 116 P CB 0.780 32.518 31.700 0.063 0.000 0.823 117 V N 2.815 122.774 119.914 0.074 0.000 2.483 117 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 117 V C 1.429 177.552 176.094 0.049 0.000 1.035 117 V CA -0.065 62.269 62.300 0.056 0.000 0.896 117 V CB 1.033 32.888 31.823 0.053 0.000 0.986 117 V HN 0.715 nan 8.190 nan 0.000 0.447 118 A N 3.391 126.231 122.820 0.033 0.000 1.873 118 A HA -0.264 4.055 4.320 -0.000 0.000 0.219 118 A C 1.470 179.076 177.584 0.037 0.000 1.269 118 A CA 2.826 54.881 52.037 0.029 0.000 0.671 118 A CB -0.706 18.304 19.000 0.017 0.000 0.842 118 A HN 0.941 nan 8.150 nan 0.000 0.460 119 D N -1.852 118.569 120.400 0.036 0.000 2.339 119 D HA 0.310 4.949 4.640 -0.000 0.000 0.217 119 D C -0.174 176.189 176.300 0.105 0.000 1.050 119 D CA 0.066 54.098 54.000 0.053 0.000 0.856 119 D CB 0.449 41.269 40.800 0.033 0.000 0.922 119 D HN 0.201 nan 8.370 nan 0.000 0.518 120 V N 0.738 120.722 119.914 0.117 0.000 2.630 120 V HA 0.378 4.498 4.120 -0.000 0.000 0.305 120 V C -0.049 176.127 176.094 0.136 0.000 1.046 120 V CA -0.867 61.557 62.300 0.208 0.000 0.934 120 V CB 2.181 34.144 31.823 0.232 0.000 1.003 120 V HN -0.017 nan 8.190 nan 0.000 0.451 121 E N 3.055 123.327 120.200 0.121 0.000 2.288 121 E HA 0.625 4.975 4.350 -0.000 0.000 0.268 121 E C -1.509 175.108 176.600 0.030 0.000 0.885 121 E CA -0.819 55.618 56.400 0.061 0.000 0.767 121 E CB 2.078 31.803 29.700 0.041 0.000 1.220 121 E HN 0.674 nan 8.360 nan 0.000 0.427 122 I N 3.438 124.021 120.570 0.022 0.000 2.405 122 I HA 0.229 4.399 4.170 -0.000 0.000 0.280 122 I C 0.712 176.829 176.117 0.001 0.000 1.027 122 I CA -0.662 60.638 61.300 -0.000 0.000 1.161 122 I CB 1.117 39.122 38.000 0.009 0.000 1.300 122 I HN 0.513 nan 8.210 nan 0.000 0.463 123 M N 3.123 122.716 119.600 -0.012 0.000 2.618 123 M HA 0.064 4.543 4.480 -0.000 0.000 0.240 123 M C 0.574 176.875 176.300 0.002 0.000 1.123 123 M CA 0.721 56.019 55.300 -0.002 0.000 1.060 123 M CB -0.898 31.697 32.600 -0.008 0.000 1.535 123 M HN 0.574 nan 8.290 nan 0.000 0.507 124 N N 0.687 119.385 118.700 -0.003 0.000 2.914 124 N HA 0.214 4.954 4.740 -0.000 0.000 0.304 124 N C -2.240 173.278 175.510 0.014 0.000 1.727 124 N CA -1.841 51.211 53.050 0.004 0.000 0.986 124 N CB 0.787 39.270 38.487 -0.008 0.000 1.297 124 N HN -0.063 nan 8.380 nan 0.000 0.490 125 P HA -0.030 nan 4.420 nan 0.000 0.212 125 P C 0.286 177.604 177.300 0.031 0.000 1.180 125 P CA 1.135 64.254 63.100 0.032 0.000 0.906 125 P CB 0.288 32.005 31.700 0.030 0.000 0.782 126 D N -0.639 119.777 120.400 0.027 0.000 2.371 126 D HA -0.024 4.615 4.640 -0.000 0.000 0.234 126 D C 0.727 177.049 176.300 0.037 0.000 1.049 126 D CA 0.156 54.171 54.000 0.026 0.000 0.907 126 D CB -0.575 40.244 40.800 0.032 0.000 0.891 126 D HN 0.108 nan 8.370 nan 0.000 0.531 127 L N 2.114 123.361 121.223 0.039 0.000 2.540 127 L HA -0.045 4.294 4.340 -0.000 0.000 0.276 127 L C 0.217 177.126 176.870 0.066 0.000 1.212 127 L CA 0.199 55.074 54.840 0.057 0.000 0.893 127 L CB 0.232 42.318 42.059 0.044 0.000 1.138 127 L HN 0.029 nan 8.230 nan 0.000 0.491 128 H N 6.361 125.448 119.070 0.028 0.000 2.800 128 H HA 0.145 4.701 4.556 -0.000 0.000 0.291 128 H C 0.628 175.977 175.328 0.036 0.000 1.076 128 H CA -0.210 55.856 56.048 0.029 0.000 1.452 128 H CB 0.971 30.744 29.762 0.018 0.000 1.461 128 H HN 0.633 nan 8.280 nan 0.000 0.488 129 I N 2.761 123.358 120.570 0.046 0.000 2.628 129 I HA 0.175 4.345 4.170 -0.000 0.000 0.255 129 I C 1.141 177.351 176.117 0.154 0.000 1.119 129 I CA 0.563 61.926 61.300 0.104 0.000 1.448 129 I CB -0.781 37.273 38.000 0.090 0.000 1.133 129 I HN 0.492 nan 8.210 nan 0.000 0.438 130 A N 0.414 123.321 122.820 0.146 0.000 2.566 130 A HA 0.582 4.902 4.320 -0.000 0.000 0.290 130 A C -0.648 177.078 177.584 0.237 0.000 1.071 130 A CA -0.190 51.962 52.037 0.191 0.000 0.658 130 A CB 0.669 19.717 19.000 0.079 0.000 1.285 130 A HN 0.151 nan 8.150 nan 0.000 0.427 131 T N -0.390 114.286 114.554 0.203 0.000 2.809 131 T HA 0.627 4.977 4.350 -0.000 0.000 0.296 131 T C -0.924 173.816 174.700 0.067 0.000 1.015 131 T CA -0.400 61.798 62.100 0.163 0.000 0.954 131 T CB 0.298 69.245 68.868 0.131 0.000 0.950 131 T HN 0.501 nan 8.240 nan 0.000 0.450 132 L N 3.077 124.323 121.223 0.038 0.000 2.307 132 L HA 0.575 4.915 4.340 -0.000 0.000 0.282 132 L C 1.181 178.058 176.870 0.012 0.000 1.051 132 L CA -0.284 54.565 54.840 0.014 0.000 0.804 132 L CB 1.485 43.541 42.059 -0.005 0.000 1.197 132 L HN 0.745 nan 8.230 nan 0.000 0.431 133 E N 1.669 121.873 120.200 0.007 0.000 2.081 133 E HA 0.154 4.504 4.350 -0.000 0.000 0.213 133 E C -0.150 176.450 176.600 -0.001 0.000 0.921 133 E CA 0.824 57.227 56.400 0.005 0.000 0.936 133 E CB 0.358 30.060 29.700 0.003 0.000 0.981 133 E HN 0.482 nan 8.360 nan 0.000 0.502 134 E N -1.590 118.608 120.200 -0.004 0.000 2.340 134 E HA 0.387 4.737 4.350 -0.000 0.000 0.273 134 E C -0.553 176.041 176.600 -0.009 0.000 0.891 134 E CA -0.073 56.323 56.400 -0.006 0.000 0.757 134 E CB 1.740 31.437 29.700 -0.005 0.000 1.231 134 E HN 0.526 nan 8.360 nan 0.000 0.439 135 G N 2.346 111.139 108.800 -0.012 0.000 2.258 135 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.274 135 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.274 135 G C 0.525 175.415 174.900 -0.017 0.000 1.021 135 G CA 0.467 45.558 45.100 -0.014 0.000 0.798 135 G HN 0.538 nan 8.290 nan 0.000 0.507 136 G N -0.238 108.552 108.800 -0.018 0.000 2.444 136 G HA2 0.486 4.446 3.960 -0.000 0.000 0.303 136 G HA3 0.486 4.446 3.960 -0.000 0.000 0.303 136 G C 0.264 175.146 174.900 -0.030 0.000 1.032 136 G CA -0.498 44.589 45.100 -0.021 0.000 1.137 136 G HN 0.350 nan 8.290 nan 0.000 0.430 137 R N 3.282 123.761 120.500 -0.035 0.000 2.215 137 R HA 0.349 4.689 4.340 -0.000 0.000 0.336 137 R C -1.505 174.762 176.300 -0.056 0.000 0.996 137 R CA -0.841 55.232 56.100 -0.045 0.000 0.847 137 R CB 1.102 31.376 30.300 -0.043 0.000 1.127 137 R HN 0.409 nan 8.270 nan 0.000 0.465 138 L N 5.091 126.275 121.223 -0.066 0.000 2.377 138 L HA 0.478 4.818 4.340 -0.000 0.000 0.270 138 L C -1.649 175.160 176.870 -0.102 0.000 0.991 138 L CA -0.406 54.386 54.840 -0.079 0.000 0.851 138 L CB 1.419 43.438 42.059 -0.068 0.000 1.218 138 L HN 0.514 nan 8.230 nan 0.000 0.420 139 N N 6.467 125.099 118.700 -0.113 0.000 2.531 139 N HA 0.662 5.402 4.740 -0.000 0.000 0.268 139 N C -1.129 174.301 175.510 -0.134 0.000 1.023 139 N CA -0.538 52.439 53.050 -0.122 0.000 0.896 139 N CB 1.020 39.444 38.487 -0.105 0.000 1.233 139 N HN 0.722 nan 8.380 nan 0.000 0.512 140 M N 0.539 120.075 119.600 -0.106 0.000 2.691 140 M HA 0.640 5.120 4.480 -0.000 0.000 0.293 140 M C -1.523 174.806 176.300 0.048 0.000 1.259 140 M CA -0.498 54.773 55.300 -0.048 0.000 0.827 140 M CB 2.283 34.882 32.600 -0.002 0.000 1.753 140 M HN 0.227 nan 8.290 nan 0.000 0.465 141 E N 2.211 122.493 120.200 0.137 0.000 2.255 141 E HA 0.484 4.834 4.350 -0.000 0.000 0.256 141 E C -1.045 175.681 176.600 0.210 0.000 0.887 141 E CA -0.831 55.688 56.400 0.199 0.000 0.782 141 E CB 2.719 32.536 29.700 0.195 0.000 1.214 141 E HN 0.638 nan 8.360 nan 0.000 0.417 142 V N 0.943 121.001 119.914 0.240 0.000 2.347 142 V HA 0.507 4.627 4.120 -0.000 0.000 0.280 142 V C 0.085 176.225 176.094 0.076 0.000 1.021 142 V CA -0.914 61.472 62.300 0.143 0.000 0.847 142 V CB 0.970 32.864 31.823 0.119 0.000 0.990 142 V HN 0.543 nan 8.190 nan 0.000 0.444 143 R N 3.120 123.653 120.500 0.056 0.000 2.641 143 R HA 0.717 5.057 4.340 -0.000 0.000 0.269 143 R C -0.900 175.427 176.300 0.046 0.000 1.074 143 R CA -0.264 55.857 56.100 0.035 0.000 1.133 143 R CB 1.574 31.881 30.300 0.012 0.000 1.029 143 R HN 0.742 nan 8.270 nan 0.000 0.488 144 V N 2.159 122.118 119.914 0.075 0.000 2.733 144 V HA 0.305 4.425 4.120 -0.000 0.000 0.306 144 V C -0.884 175.359 176.094 0.250 0.000 1.084 144 V CA -0.918 61.494 62.300 0.188 0.000 0.905 144 V CB 2.132 34.124 31.823 0.282 0.000 1.010 144 V HN 0.731 nan 8.190 nan 0.000 0.424 145 D N 2.114 122.732 120.400 0.364 0.000 2.493 145 D HA 0.584 5.224 4.640 -0.000 0.000 0.239 145 D C -0.501 176.031 176.300 0.388 0.000 1.049 145 D CA -0.774 53.417 54.000 0.319 0.000 1.008 145 D CB 2.279 43.230 40.800 0.251 0.000 1.398 145 D HN 0.655 nan 8.370 nan 0.000 0.513 146 R N -0.225 120.357 120.500 0.137 0.000 2.288 146 R HA 0.789 5.129 4.340 -0.000 0.000 0.326 146 R C 0.098 176.104 176.300 -0.490 0.000 0.959 146 R CA -0.850 55.209 56.100 -0.068 0.000 0.834 146 R CB 1.432 31.797 30.300 0.108 0.000 1.157 146 R HN 0.392 nan 8.270 nan 0.000 0.470 147 G N 1.218 109.336 108.800 -1.137 0.000 2.846 147 G HA2 0.602 4.562 3.960 -0.000 0.000 0.299 147 G HA3 0.602 4.562 3.960 -0.000 0.000 0.299 147 G C -1.185 173.264 174.900 -0.751 0.000 1.242 147 G CA -0.277 44.131 45.100 -1.154 0.000 0.800 147 G HN 0.637 nan 8.290 nan 0.000 0.538 148 V N -2.972 116.742 119.914 -0.332 0.000 2.971 148 V HA 0.921 5.041 4.120 -0.000 0.000 0.309 148 V C 0.716 176.951 176.094 0.235 0.000 1.130 148 V CA 0.452 62.767 62.300 0.026 0.000 0.964 148 V CB 0.893 32.719 31.823 0.006 0.000 1.029 148 V HN 2.760 nan 8.190 nan 0.000 0.427 149 G N 2.160 111.112 108.800 0.252 0.000 2.562 149 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.250 149 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.250 149 G C -0.989 174.083 174.900 0.286 0.000 1.269 149 G CA 0.577 45.822 45.100 0.242 0.000 0.919 149 G HN 2.073 nan 8.290 nan 0.000 0.574 150 Y N -0.209 120.149 120.300 0.096 0.000 2.352 150 Y HA 0.569 5.119 4.550 -0.000 0.000 0.339 150 Y C 0.090 175.990 175.900 0.001 0.000 0.992 150 Y CA -0.634 57.474 58.100 0.014 0.000 1.100 150 Y CB 1.958 40.410 38.460 -0.014 0.000 1.192 150 Y HN 0.586 nan 8.280 nan 0.000 0.458 151 V N 7.968 127.701 119.914 -0.302 0.000 2.357 151 V HA 0.342 4.462 4.120 -0.000 0.000 0.281 151 V C -2.444 173.411 176.094 -0.397 0.000 1.015 151 V CA -2.240 59.929 62.300 -0.220 0.000 0.827 151 V CB 1.017 32.736 31.823 -0.173 0.000 1.018 151 V HN 0.722 nan 8.190 nan 0.000 0.432 152 P HA 0.044 nan 4.420 nan 0.000 0.266 152 P C 0.955 178.108 177.300 -0.246 0.000 1.193 152 P CA 0.325 63.388 63.100 -0.062 0.000 0.770 152 P CB 0.844 32.578 31.700 0.058 0.000 0.836 153 A N 2.946 125.709 122.820 -0.095 0.000 2.076 153 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 153 A C 2.058 179.696 177.584 0.090 0.000 1.160 153 A CA 1.740 53.817 52.037 0.065 0.000 0.653 153 A CB -1.028 18.030 19.000 0.097 0.000 0.801 153 A HN 0.691 nan 8.150 nan 0.000 0.455 154 E N -0.466 119.749 120.200 0.025 0.000 2.152 154 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 154 E C 1.735 178.356 176.600 0.035 0.000 0.983 154 E CA 1.145 57.572 56.400 0.046 0.000 0.818 154 E CB 0.001 29.723 29.700 0.037 0.000 0.758 154 E HN 0.416 nan 8.360 nan 0.000 0.467 155 K N 0.094 120.474 120.400 -0.034 0.000 2.025 155 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 155 K C 2.084 178.706 176.600 0.037 0.000 1.049 155 K CA 1.980 58.248 56.287 -0.031 0.000 0.933 155 K CB -0.332 32.118 32.500 -0.084 0.000 0.714 155 K HN 0.412 nan 8.250 nan 0.000 0.438 156 H N -2.227 116.863 119.070 0.034 0.000 2.418 156 H HA 0.305 4.861 4.556 -0.000 0.000 0.300 156 H C 0.757 176.101 175.328 0.025 0.000 1.041 156 H CA 0.097 56.165 56.048 0.034 0.000 1.364 156 H CB -0.914 28.875 29.762 0.046 0.000 1.439 156 H HN 0.109 nan 8.280 nan 0.000 0.540 157 G N 2.728 111.788 108.800 0.433 0.000 2.331 157 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 157 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 157 G C -0.356 174.550 174.900 0.010 0.000 0.879 157 G CA 0.246 45.437 45.100 0.152 0.000 1.287 157 G HN 0.358 nan 8.290 nan 0.000 0.383 158 I N 2.282 122.781 120.570 -0.119 0.000 2.581 158 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 158 I C 0.706 176.779 176.117 -0.074 0.000 1.047 158 I CA -0.208 61.011 61.300 -0.136 0.000 1.374 158 I CB 1.617 39.474 38.000 -0.238 0.000 1.423 158 I HN 0.568 nan 8.210 nan 0.000 0.549 159 K N 4.100 124.461 120.400 -0.064 0.000 2.992 159 K HA 0.203 4.523 4.320 -0.000 0.000 0.178 159 K C -0.059 176.495 176.600 -0.077 0.000 1.122 159 K CA -0.424 55.825 56.287 -0.064 0.000 0.926 159 K CB 0.630 33.102 32.500 -0.045 0.000 1.121 159 K HN 0.455 nan 8.250 nan 0.000 0.610 160 D N 1.703 122.051 120.400 -0.088 0.000 2.084 160 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 160 D C -0.177 176.039 176.300 -0.139 0.000 0.985 160 D CA 1.459 55.406 54.000 -0.089 0.000 0.826 160 D CB 0.456 41.218 40.800 -0.065 0.000 0.978 160 D HN 0.322 nan 8.370 nan 0.000 0.456 161 R N -0.852 119.502 120.500 -0.243 0.000 2.664 161 R HA 0.379 4.719 4.340 -0.000 0.000 0.286 161 R C 1.085 177.196 176.300 -0.315 0.000 0.967 161 R CA -0.411 55.456 56.100 -0.389 0.000 0.933 161 R CB 1.028 30.781 30.300 -0.912 0.000 1.146 161 R HN 0.185 nan 8.270 nan 0.000 0.468 162 I N 0.061 120.496 120.570 -0.224 0.000 2.361 162 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 162 I C 0.507 176.570 176.117 -0.090 0.000 1.133 162 I CA 1.420 62.650 61.300 -0.118 0.000 1.413 162 I CB -0.397 37.567 38.000 -0.060 0.000 1.073 162 I HN 0.524 nan 8.210 nan 0.000 0.424 163 N N 1.907 120.526 118.700 -0.134 0.000 2.336 163 N HA 0.334 5.074 4.740 -0.000 0.000 0.189 163 N C 0.722 176.302 175.510 0.117 0.000 1.113 163 N CA 0.515 53.602 53.050 0.063 0.000 0.858 163 N CB -0.307 38.337 38.487 0.262 0.000 0.970 163 N HN 0.545 nan 8.380 nan 0.000 0.471 164 A N 0.740 123.508 122.820 -0.087 0.000 2.386 164 A HA 0.501 4.821 4.320 -0.000 0.000 0.246 164 A C -0.109 177.530 177.584 0.091 0.000 1.089 164 A CA -0.218 51.864 52.037 0.076 0.000 0.790 164 A CB 0.048 19.008 19.000 -0.067 0.000 1.042 164 A HN 0.268 nan 8.150 nan 0.000 0.497 165 I N 1.388 122.024 120.570 0.111 0.000 2.418 165 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 165 I C -2.445 173.698 176.117 0.044 0.000 1.008 165 I CA -2.043 59.302 61.300 0.076 0.000 1.104 165 I CB 2.041 40.089 38.000 0.079 0.000 1.264 165 I HN 0.371 nan 8.210 nan 0.000 0.438 166 P HA 0.217 nan 4.420 nan 0.000 0.272 166 P C -0.938 176.390 177.300 0.047 0.000 1.230 166 P CA -0.233 62.882 63.100 0.024 0.000 0.788 166 P CB 0.764 32.501 31.700 0.062 0.000 0.949 167 V N 0.694 120.641 119.914 0.056 0.000 2.876 167 V HA 0.271 4.391 4.120 -0.000 0.000 0.312 167 V C -0.284 175.829 176.094 0.033 0.000 1.085 167 V CA -0.905 61.412 62.300 0.028 0.000 0.945 167 V CB 1.894 33.709 31.823 -0.013 0.000 1.017 167 V HN 0.387 nan 8.190 nan 0.000 0.428 168 D N 2.813 123.180 120.400 -0.055 0.000 2.487 168 D HA 0.318 4.958 4.640 -0.000 0.000 0.243 168 D C 0.331 176.381 176.300 -0.417 0.000 1.154 168 D CA 0.509 54.379 54.000 -0.218 0.000 0.876 168 D CB 1.342 42.069 40.800 -0.121 0.000 1.161 168 D HN 0.860 nan 8.370 nan 0.000 0.478 169 A N 2.395 124.841 122.820 -0.623 0.000 2.309 169 A HA 0.429 4.749 4.320 -0.000 0.000 0.290 169 A C 0.113 177.028 177.584 -1.115 0.000 1.206 169 A CA -0.696 50.827 52.037 -0.857 0.000 0.850 169 A CB 0.408 18.915 19.000 -0.821 0.000 1.118 169 A HN 0.404 nan 8.150 nan 0.000 0.523 170 V N 0.643 120.020 119.914 -0.894 0.000 2.284 170 V HA 0.579 4.699 4.120 -0.000 0.000 0.274 170 V C -0.570 175.305 176.094 -0.365 0.000 1.023 170 V CA -0.252 61.756 62.300 -0.487 0.000 0.808 170 V CB -0.142 31.550 31.823 -0.218 0.000 1.035 170 V HN 0.655 nan 8.190 nan 0.000 0.445 171 F N 2.010 121.948 119.950 -0.019 0.000 2.695 171 F HA 0.448 4.975 4.527 -0.000 0.000 0.303 171 F C 1.358 177.163 175.800 0.009 0.000 1.091 171 F CA -0.004 57.992 58.000 -0.007 0.000 1.300 171 F CB 0.503 39.504 39.000 0.001 0.000 1.071 171 F HN 0.586 nan 8.300 nan 0.000 0.578 172 S N 0.304 116.111 115.700 0.179 0.000 2.475 172 S HA 0.399 4.868 4.470 -0.000 0.000 0.298 172 S C -1.910 172.749 174.600 0.098 0.000 1.119 172 S CA -1.419 56.862 58.200 0.135 0.000 1.085 172 S CB 1.455 64.734 63.200 0.132 0.000 1.028 172 S HN -0.151 nan 8.310 nan 0.000 0.489 173 P HA 0.118 nan 4.420 nan 0.000 0.241 173 P C -0.688 176.670 177.300 0.097 0.000 1.191 173 P CA 0.358 63.499 63.100 0.068 0.000 0.771 173 P CB 0.193 31.922 31.700 0.048 0.000 0.929 174 V N 1.484 121.467 119.914 0.115 0.000 2.370 174 V HA 0.174 4.294 4.120 -0.000 0.000 0.279 174 V C 1.310 177.500 176.094 0.160 0.000 1.029 174 V CA -0.457 61.935 62.300 0.154 0.000 0.870 174 V CB 1.656 33.571 31.823 0.154 0.000 0.984 174 V HN -0.026 nan 8.190 nan 0.000 0.451 175 R N 3.717 124.327 120.500 0.183 0.000 2.080 175 R HA 0.158 4.498 4.340 -0.000 0.000 0.222 175 R C 0.571 176.965 176.300 0.156 0.000 1.107 175 R CA 0.828 57.009 56.100 0.135 0.000 0.980 175 R CB -0.192 30.156 30.300 0.080 0.000 0.879 175 R HN 0.786 nan 8.270 nan 0.000 0.439 176 R N -0.113 120.555 120.500 0.280 0.000 2.643 176 R HA 0.570 4.910 4.340 -0.000 0.000 0.269 176 R C -0.815 175.795 176.300 0.517 0.000 1.037 176 R CA -0.836 55.459 56.100 0.325 0.000 0.894 176 R CB 1.918 32.332 30.300 0.190 0.000 1.238 176 R HN -0.100 nan 8.270 nan 0.000 0.459 177 V N -1.564 118.575 119.914 0.374 0.000 2.815 177 V HA 1.028 5.147 4.120 -0.000 0.000 0.314 177 V C -0.417 175.871 176.094 0.323 0.000 1.064 177 V CA -0.821 61.673 62.300 0.324 0.000 0.952 177 V CB 1.624 33.591 31.823 0.241 0.000 1.020 177 V HN 1.108 nan 8.190 nan 0.000 0.439 178 A N 3.419 126.402 122.820 0.271 0.000 2.513 178 A HA 0.885 5.205 4.320 -0.000 0.000 0.296 178 A C -1.227 176.495 177.584 0.230 0.000 1.052 178 A CA -0.454 51.721 52.037 0.229 0.000 0.714 178 A CB 1.569 20.727 19.000 0.262 0.000 1.279 178 A HN 2.082 nan 8.150 nan 0.000 0.397 179 F N 0.263 120.270 119.950 0.095 0.000 2.576 179 F HA 0.845 5.372 4.527 -0.000 0.000 0.313 179 F C -0.662 175.178 175.800 0.067 0.000 1.078 179 F CA -0.661 57.385 58.000 0.077 0.000 0.921 179 F CB 1.657 40.706 39.000 0.082 0.000 1.232 179 F HN 0.555 nan 8.300 nan 0.000 0.459 180 Q N 2.421 122.327 119.800 0.177 0.000 2.356 180 Q HA 0.649 4.989 4.340 -0.000 0.000 0.270 180 Q C -1.629 174.513 176.000 0.238 0.000 1.058 180 Q CA -1.272 54.568 55.803 0.061 0.000 0.802 180 Q CB 3.265 32.018 28.738 0.026 0.000 1.303 180 Q HN 0.695 nan 8.270 nan 0.000 0.444 181 V N 3.040 123.075 119.914 0.201 0.000 2.266 181 V HA 0.214 4.334 4.120 -0.000 0.000 0.271 181 V C -0.887 175.276 176.094 0.115 0.000 1.032 181 V CA -0.620 61.803 62.300 0.205 0.000 0.806 181 V CB 0.853 32.835 31.823 0.264 0.000 1.052 181 V HN 0.693 nan 8.190 nan 0.000 0.449 182 E N 1.932 122.187 120.200 0.090 0.000 2.277 182 E HA 0.459 4.809 4.350 -0.000 0.000 0.274 182 E C -0.731 175.904 176.600 0.058 0.000 1.022 182 E CA -0.738 55.698 56.400 0.060 0.000 0.853 182 E CB 0.889 30.616 29.700 0.045 0.000 1.086 182 E HN 0.452 nan 8.360 nan 0.000 0.397 183 D N 0.787 121.215 120.400 0.046 0.000 2.414 183 D HA 0.181 4.821 4.640 -0.000 0.000 0.242 183 D C -0.453 175.869 176.300 0.038 0.000 1.129 183 D CA 0.431 54.457 54.000 0.043 0.000 0.885 183 D CB 0.873 41.694 40.800 0.035 0.000 1.198 183 D HN 0.214 nan 8.370 nan 0.000 0.437 184 T N 1.162 115.739 114.554 0.038 0.000 2.887 184 T HA 0.419 4.768 4.350 -0.000 0.000 0.288 184 T C -0.905 173.812 174.700 0.028 0.000 1.021 184 T CA -0.927 61.192 62.100 0.032 0.000 1.000 184 T CB 0.962 69.851 68.868 0.035 0.000 1.034 184 T HN 0.303 nan 8.240 nan 0.000 0.467 185 R N 4.488 125.002 120.500 0.022 0.000 2.295 185 R HA 0.571 4.911 4.340 -0.000 0.000 0.324 185 R C -1.430 174.881 176.300 0.018 0.000 0.968 185 R CA -0.621 55.490 56.100 0.020 0.000 0.837 185 R CB 0.650 30.959 30.300 0.016 0.000 1.133 185 R HN 0.596 nan 8.270 nan 0.000 0.450 186 L N 5.842 127.076 121.223 0.019 0.000 2.319 186 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 186 L C 1.278 178.157 176.870 0.015 0.000 1.005 186 L CA 0.101 54.951 54.840 0.017 0.000 0.828 186 L CB 1.624 43.695 42.059 0.019 0.000 1.227 186 L HN 0.989 nan 8.230 nan 0.000 0.415 187 G N 3.193 112.001 108.800 0.012 0.000 3.359 187 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.338 187 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.338 187 G C 0.985 175.892 174.900 0.011 0.000 1.486 187 G CA 1.664 46.770 45.100 0.011 0.000 1.570 187 G HN 0.728 nan 8.290 nan 0.000 1.093 188 Q N 0.264 120.072 119.800 0.012 0.000 1.969 188 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 188 Q C 1.434 177.442 176.000 0.014 0.000 0.978 188 Q CA 1.274 57.084 55.803 0.012 0.000 0.830 188 Q CB -0.010 28.735 28.738 0.012 0.000 0.896 188 Q HN 0.750 nan 8.270 nan 0.000 0.431 189 R N 0.592 121.102 120.500 0.017 0.000 2.343 189 R HA 0.404 4.744 4.340 -0.000 0.000 0.320 189 R C 0.298 176.611 176.300 0.021 0.000 0.956 189 R CA -0.201 55.910 56.100 0.019 0.000 0.836 189 R CB 1.018 31.331 30.300 0.022 0.000 1.151 189 R HN -0.189 nan 8.270 nan 0.000 0.450 190 T N 0.680 115.246 114.554 0.020 0.000 2.821 190 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 190 T C 0.427 175.143 174.700 0.026 0.000 1.046 190 T CA 1.447 63.560 62.100 0.021 0.000 1.139 190 T CB -0.298 68.581 68.868 0.018 0.000 0.871 190 T HN 0.750 nan 8.240 nan 0.000 0.454 191 D N 2.510 122.926 120.400 0.027 0.000 2.380 191 D HA 0.169 4.808 4.640 -0.000 0.000 0.270 191 D C -0.256 176.068 176.300 0.041 0.000 1.363 191 D CA 0.312 54.331 54.000 0.032 0.000 1.057 191 D CB 0.007 40.825 40.800 0.029 0.000 1.096 191 D HN 0.327 nan 8.370 nan 0.000 0.524 192 L N 1.007 122.258 121.223 0.046 0.000 2.479 192 L HA 0.366 4.706 4.340 -0.000 0.000 0.255 192 L C -0.596 176.314 176.870 0.066 0.000 1.026 192 L CA -1.100 53.775 54.840 0.057 0.000 0.842 192 L CB 2.390 44.479 42.059 0.049 0.000 1.444 192 L HN 0.024 nan 8.230 nan 0.000 0.409 193 D N 1.009 121.459 120.400 0.083 0.000 2.252 193 D HA 0.440 5.080 4.640 -0.000 0.000 0.245 193 D C -0.951 175.403 176.300 0.090 0.000 1.009 193 D CA -0.338 53.719 54.000 0.096 0.000 0.870 193 D CB 2.336 43.211 40.800 0.124 0.000 1.251 193 D HN 0.239 nan 8.370 nan 0.000 0.460 194 K N 2.359 122.816 120.400 0.094 0.000 2.579 194 K HA 0.419 4.739 4.320 -0.000 0.000 0.250 194 K C -1.545 175.124 176.600 0.114 0.000 0.952 194 K CA -0.708 55.632 56.287 0.088 0.000 0.857 194 K CB 1.070 33.610 32.500 0.066 0.000 1.123 194 K HN 0.353 nan 8.250 nan 0.000 0.433 195 L N 3.913 125.209 121.223 0.121 0.000 2.282 195 L HA 0.537 4.876 4.340 -0.000 0.000 0.288 195 L C -0.823 176.134 176.870 0.146 0.000 1.033 195 L CA 0.114 55.048 54.840 0.155 0.000 0.807 195 L CB 1.713 43.845 42.059 0.121 0.000 1.209 195 L HN 0.703 nan 8.230 nan 0.000 0.423 196 T N 4.880 119.534 114.554 0.165 0.000 2.906 196 T HA 0.492 4.842 4.350 -0.000 0.000 0.302 196 T C -0.868 173.927 174.700 0.159 0.000 1.002 196 T CA -0.659 61.511 62.100 0.117 0.000 0.988 196 T CB 0.818 69.710 68.868 0.040 0.000 0.972 196 T HN 0.779 nan 8.240 nan 0.000 0.447 197 L N 3.359 124.690 121.223 0.180 0.000 2.313 197 L HA 0.779 5.119 4.340 -0.000 0.000 0.283 197 L C -0.455 176.460 176.870 0.074 0.000 1.013 197 L CA -1.022 53.942 54.840 0.206 0.000 0.816 197 L CB 1.276 43.496 42.059 0.269 0.000 1.236 197 L HN 0.592 nan 8.230 nan 0.000 0.419 198 R N 6.102 126.577 120.500 -0.041 0.000 2.229 198 R HA 0.632 4.972 4.340 -0.000 0.000 0.328 198 R C -0.960 175.166 176.300 -0.291 0.000 1.009 198 R CA -0.391 55.529 56.100 -0.299 0.000 0.864 198 R CB 1.282 31.409 30.300 -0.289 0.000 1.085 198 R HN 0.664 nan 8.270 nan 0.000 0.453 199 I N 1.893 122.296 120.570 -0.279 0.000 2.474 199 I HA 0.396 4.565 4.170 -0.000 0.000 0.294 199 I C -0.291 175.762 176.117 -0.107 0.000 1.005 199 I CA -0.813 60.462 61.300 -0.043 0.000 1.113 199 I CB 1.667 39.796 38.000 0.216 0.000 1.289 199 I HN 0.344 nan 8.210 nan 0.000 0.436 200 W N 3.919 125.357 121.300 0.230 0.000 2.478 200 W HA 0.489 5.149 4.660 -0.000 0.000 0.318 200 W C -0.563 176.038 176.519 0.137 0.000 1.062 200 W CA -0.418 57.041 57.345 0.189 0.000 1.210 200 W CB 2.360 31.885 29.460 0.108 0.000 1.325 200 W HN 0.366 nan 8.180 nan 0.000 0.496 201 T N 0.578 115.328 114.554 0.327 0.000 2.876 201 T HA 0.072 4.422 4.350 -0.000 0.000 0.289 201 T C 0.612 175.413 174.700 0.169 0.000 1.014 201 T CA -0.624 61.602 62.100 0.210 0.000 0.986 201 T CB 1.831 70.794 68.868 0.159 0.000 1.021 201 T HN 0.332 nan 8.240 nan 0.000 0.458 202 D N 0.678 121.150 120.400 0.121 0.000 2.392 202 D HA 0.161 4.801 4.640 -0.000 0.000 0.228 202 D C 1.621 177.962 176.300 0.070 0.000 1.003 202 D CA 0.985 55.035 54.000 0.084 0.000 0.917 202 D CB -0.237 40.596 40.800 0.055 0.000 0.890 202 D HN 0.942 nan 8.370 nan 0.000 0.532 203 G N -0.939 107.907 108.800 0.077 0.000 2.391 203 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.204 203 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.204 203 G C 1.428 176.354 174.900 0.043 0.000 1.012 203 G CA 0.307 45.443 45.100 0.061 0.000 0.651 203 G HN 0.259 nan 8.290 nan 0.000 0.494 204 S N -0.195 115.523 115.700 0.030 0.000 2.380 204 S HA 0.026 4.496 4.470 -0.000 0.000 0.229 204 S C 1.480 176.092 174.600 0.019 0.000 1.050 204 S CA 2.293 60.500 58.200 0.010 0.000 1.100 204 S CB -0.492 62.703 63.200 -0.007 0.000 0.984 204 S HN 1.743 nan 8.310 nan 0.000 0.434 205 V N -2.393 117.541 119.914 0.034 0.000 3.166 205 V HA 0.749 4.869 4.120 -0.000 0.000 0.317 205 V C 0.088 176.218 176.094 0.060 0.000 1.136 205 V CA -0.869 61.455 62.300 0.039 0.000 1.035 205 V CB 1.471 33.315 31.823 0.034 0.000 1.110 205 V HN 0.114 nan 8.190 nan 0.000 0.450 206 T N 0.586 115.176 114.554 0.061 0.000 2.912 206 T HA 0.518 4.868 4.350 -0.000 0.000 0.280 206 T C -1.927 172.839 174.700 0.110 0.000 0.989 206 T CA -1.474 60.676 62.100 0.084 0.000 0.995 206 T CB 1.633 70.547 68.868 0.076 0.000 1.077 206 T HN 0.715 nan 8.240 nan 0.000 0.531 207 P HA -0.044 nan 4.420 nan 0.000 0.215 207 P C 1.514 178.925 177.300 0.186 0.000 1.153 207 P CA 0.432 63.693 63.100 0.267 0.000 0.853 207 P CB 0.081 31.993 31.700 0.354 0.000 0.788 208 L N 0.258 121.575 121.223 0.157 0.000 2.027 208 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 208 L C 2.017 178.828 176.870 -0.098 0.000 1.074 208 L CA 1.973 56.750 54.840 -0.106 0.000 0.745 208 L CB -1.421 40.661 42.059 0.039 0.000 0.898 208 L HN -0.099 nan 8.230 nan 0.000 0.433 209 E N -0.381 119.809 120.200 -0.017 0.000 2.085 209 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 209 E C 2.209 178.791 176.600 -0.029 0.000 0.994 209 E CA 1.406 57.794 56.400 -0.019 0.000 0.801 209 E CB -0.391 29.314 29.700 0.008 0.000 0.743 209 E HN 0.644 nan 8.360 nan 0.000 0.453 210 A N 1.032 123.847 122.820 -0.008 0.000 1.865 210 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 210 A C 2.207 179.767 177.584 -0.039 0.000 1.191 210 A CA 1.417 53.454 52.037 0.001 0.000 0.623 210 A CB -0.773 18.256 19.000 0.048 0.000 0.826 210 A HN 0.263 nan 8.150 nan 0.000 0.444 211 L N 0.322 121.485 121.223 -0.100 0.000 2.042 211 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 211 L C 1.911 178.691 176.870 -0.149 0.000 1.076 211 L CA 2.605 57.349 54.840 -0.159 0.000 0.749 211 L CB -0.778 41.064 42.059 -0.361 0.000 0.893 211 L HN 0.416 nan 8.230 nan 0.000 0.432 212 N N -0.922 117.688 118.700 -0.150 0.000 2.084 212 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 212 N C 1.879 177.337 175.510 -0.087 0.000 1.030 212 N CA 1.297 54.269 53.050 -0.130 0.000 0.849 212 N CB -0.211 38.209 38.487 -0.111 0.000 1.012 212 N HN 0.385 nan 8.380 nan 0.000 0.423 213 Q N 0.035 119.799 119.800 -0.060 0.000 2.135 213 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 213 Q C 1.913 177.893 176.000 -0.034 0.000 0.981 213 Q CA 1.632 57.413 55.803 -0.036 0.000 0.856 213 Q CB -0.270 28.457 28.738 -0.019 0.000 0.902 213 Q HN 0.444 nan 8.270 nan 0.000 0.425 214 A N -0.228 122.567 122.820 -0.040 0.000 1.858 214 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 214 A C 2.213 179.769 177.584 -0.047 0.000 1.190 214 A CA 1.799 53.815 52.037 -0.035 0.000 0.617 214 A CB -1.261 17.721 19.000 -0.031 0.000 0.827 214 A HN 0.398 nan 8.150 nan 0.000 0.443 215 V N -0.848 119.023 119.914 -0.071 0.000 2.469 215 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 215 V C 2.180 178.240 176.094 -0.057 0.000 1.064 215 V CA 2.808 65.061 62.300 -0.078 0.000 1.066 215 V CB -1.002 30.746 31.823 -0.125 0.000 0.667 215 V HN 0.695 nan 8.190 nan 0.000 0.461 216 E N 0.835 121.004 120.200 -0.051 0.000 2.028 216 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 216 E C 1.901 178.498 176.600 -0.004 0.000 0.988 216 E CA 2.002 58.382 56.400 -0.033 0.000 0.799 216 E CB -0.448 29.232 29.700 -0.033 0.000 0.755 216 E HN 0.509 nan 8.360 nan 0.000 0.447 217 I N 0.652 121.223 120.570 0.001 0.000 2.335 217 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 217 I C 2.206 178.345 176.117 0.037 0.000 1.129 217 I CA 0.828 62.146 61.300 0.030 0.000 1.402 217 I CB -0.510 37.491 38.000 0.002 0.000 1.069 217 I HN 0.304 nan 8.210 nan 0.000 0.424 218 L N 0.130 121.354 121.223 0.001 0.000 2.095 218 L HA -0.085 4.255 4.340 -0.000 0.000 0.204 218 L C 2.643 179.548 176.870 0.059 0.000 1.080 218 L CA 1.532 56.380 54.840 0.014 0.000 0.759 218 L CB -0.604 41.452 42.059 -0.006 0.000 0.914 218 L HN 0.118 nan 8.230 nan 0.000 0.439 219 R N -0.344 120.169 120.500 0.022 0.000 2.073 219 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 219 R C 2.218 178.519 176.300 0.001 0.000 1.134 219 R CA 1.947 58.050 56.100 0.005 0.000 0.952 219 R CB -0.280 30.005 30.300 -0.024 0.000 0.850 219 R HN 0.452 nan 8.270 nan 0.000 0.433 220 E N -1.107 119.107 120.200 0.022 0.000 2.171 220 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 220 E C 1.704 178.344 176.600 0.067 0.000 0.997 220 E CA 1.589 57.999 56.400 0.018 0.000 0.810 220 E CB -0.013 29.729 29.700 0.070 0.000 0.738 220 E HN 0.458 nan 8.360 nan 0.000 0.467 221 H N -0.737 118.338 119.070 0.008 0.000 2.470 221 H HA 0.092 4.648 4.556 -0.000 0.000 0.289 221 H C 1.591 176.693 175.328 -0.377 0.000 1.033 221 H CA 0.784 56.822 56.048 -0.017 0.000 1.331 221 H CB 0.274 30.046 29.762 0.016 0.000 1.414 221 H HN 0.082 nan 8.280 nan 0.000 0.545 222 L N -0.775 120.369 121.223 -0.131 0.000 2.395 222 L HA -0.045 4.295 4.340 -0.000 0.000 0.218 222 L C 1.554 178.214 176.870 -0.349 0.000 1.130 222 L CA 1.000 55.743 54.840 -0.162 0.000 0.826 222 L CB 0.034 42.141 42.059 0.080 0.000 0.941 222 L HN 0.219 nan 8.230 nan 0.000 0.451 223 T N -2.307 112.035 114.554 -0.352 0.000 3.057 223 T HA -0.038 4.312 4.350 -0.000 0.000 0.254 223 T C 1.255 175.713 174.700 -0.403 0.000 1.094 223 T CA 0.265 62.188 62.100 -0.295 0.000 1.088 223 T CB -0.117 68.603 68.868 -0.245 0.000 0.934 223 T HN 0.157 nan 8.240 nan 0.000 0.497 224 Y N 0.730 120.621 120.300 -0.681 0.000 2.688 224 Y HA 0.172 4.722 4.550 -0.000 0.000 0.311 224 Y C 0.635 176.347 175.900 -0.313 0.000 1.185 224 Y CA 0.009 57.790 58.100 -0.532 0.000 1.336 224 Y CB -0.838 37.265 38.460 -0.596 0.000 1.015 224 Y HN 0.333 nan 8.280 nan 0.000 0.522 225 F N -1.899 118.107 119.950 0.093 0.000 2.750 225 F HA 0.116 4.643 4.527 -0.000 0.000 0.297 225 F C 1.836 177.653 175.800 0.028 0.000 1.138 225 F CA -0.134 57.902 58.000 0.060 0.000 1.346 225 F CB 0.047 39.080 39.000 0.055 0.000 0.965 225 F HN 0.011 nan 8.300 nan 0.000 0.514 226 S N -0.217 115.551 115.700 0.113 0.000 2.327 226 S HA 0.015 4.485 4.470 -0.000 0.000 0.213 226 S C 0.714 175.345 174.600 0.052 0.000 1.032 226 S CA 0.329 58.558 58.200 0.049 0.000 0.960 226 S CB -0.272 62.911 63.200 -0.029 0.000 0.900 226 S HN 0.158 nan 8.310 nan 0.000 0.469 227 N N 3.953 122.681 118.700 0.046 0.000 2.420 227 N HA 0.488 5.228 4.740 -0.000 0.000 0.249 227 N C -2.660 172.883 175.510 0.055 0.000 1.033 227 N CA -0.897 52.177 53.050 0.039 0.000 0.944 227 N CB 0.871 39.372 38.487 0.023 0.000 1.113 227 N HN 0.425 nan 8.380 nan 0.000 0.502 228 P HA 0.311 nan 4.420 nan 0.000 0.274 228 P C -0.373 176.947 177.300 0.033 0.000 1.256 228 P CA -0.319 62.807 63.100 0.043 0.000 0.795 228 P CB 1.056 32.776 31.700 0.032 0.000 1.038 229 Q N 0.000 119.817 119.800 0.029 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 229 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481