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 1y5l_1_C DATA FIRST_RESID 2 DATA SEQUENCE QFLNMFFFDI YPYIAGAVFL IGSWLRYDYG QYTWRAASSQ MLDRKGMNLA DATA SEQUENCE SNLFHIGILG IFVGYXXXXX XXXXXXXXXL PIEVKQKMAM FAGGASGVLC DATA SEQUENCE LIGGVLLLKR RLFSPRVRAT TTGADILILS LLVIQCALGL LTIPFSAQHM DATA SEQUENCE DGSEMMKLVG WAQSVVTFHG GASQHLDGVA FIFRLHLVLG MTLFLLFPFS DATA SEQUENCE RLIHIWSVPV EYLTRKYQLV RARH 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.151 176.000 0.252 0.000 1.003 2 Q CA 0.000 55.922 55.803 0.198 0.000 1.022 2 Q CB 0.000 28.833 28.738 0.158 0.000 1.108 3 F N 1.512 121.546 119.950 0.140 0.000 2.084 3 F HA 0.087 4.614 4.527 -0.000 0.000 0.296 3 F C 1.377 177.311 175.800 0.224 0.000 1.111 3 F CA 1.868 59.958 58.000 0.148 0.000 1.224 3 F CB -0.090 38.968 39.000 0.095 0.000 0.991 3 F HN 0.145 nan 8.300 nan 0.000 0.471 4 L N 0.509 121.934 121.223 0.337 0.000 2.131 4 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 4 L C 2.205 179.329 176.870 0.423 0.000 1.092 4 L CA 1.628 56.693 54.840 0.375 0.000 0.759 4 L CB -1.019 41.338 42.059 0.496 0.000 0.903 4 L HN 0.302 nan 8.230 nan 0.000 0.435 5 N N 0.455 119.361 118.700 0.342 0.000 2.084 5 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 5 N C 1.910 177.650 175.510 0.383 0.000 1.030 5 N CA 1.604 54.897 53.050 0.405 0.000 0.849 5 N CB -0.047 38.606 38.487 0.277 0.000 1.012 5 N HN 0.191 nan 8.380 nan 0.000 0.423 6 M N -1.217 118.510 119.600 0.212 0.000 2.254 6 M HA -0.027 4.453 4.480 -0.000 0.000 0.265 6 M C 1.594 177.950 176.300 0.092 0.000 1.066 6 M CA 0.773 56.170 55.300 0.163 0.000 1.123 6 M CB -0.295 32.366 32.600 0.102 0.000 1.388 6 M HN 0.182 nan 8.290 nan 0.000 0.425 7 F N 1.128 120.966 119.950 -0.186 0.000 2.031 7 F HA -0.177 4.350 4.527 -0.000 0.000 0.295 7 F C 1.782 177.442 175.800 -0.233 0.000 1.133 7 F CA 1.634 59.445 58.000 -0.315 0.000 1.188 7 F CB -0.731 37.896 39.000 -0.622 0.000 0.974 7 F HN -0.070 nan 8.300 nan 0.000 0.473 8 F N -1.029 118.601 119.950 -0.533 0.000 2.333 8 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 8 F C 1.420 176.681 175.800 -0.898 0.000 1.083 8 F CA 1.213 58.680 58.000 -0.889 0.000 1.395 8 F CB -0.435 37.950 39.000 -1.026 0.000 1.056 8 F HN -0.036 nan 8.300 nan 0.000 0.529 9 F N -2.143 117.899 119.950 0.154 0.000 2.746 9 F HA 0.181 4.708 4.527 -0.000 0.000 0.320 9 F C 1.147 177.150 175.800 0.338 0.000 1.097 9 F CA -0.214 57.966 58.000 0.300 0.000 1.195 9 F CB 0.109 39.209 39.000 0.167 0.000 1.056 9 F HN -0.187 nan 8.300 nan 0.000 0.562 10 D N -0.642 119.920 120.400 0.270 0.000 2.504 10 D HA 0.283 4.923 4.640 -0.000 0.000 0.276 10 D C 2.078 178.510 176.300 0.219 0.000 1.073 10 D CA 0.693 54.840 54.000 0.246 0.000 0.905 10 D CB 0.739 41.669 40.800 0.217 0.000 1.350 10 D HN 0.153 nan 8.370 nan 0.000 0.496 11 I N -0.250 120.363 120.570 0.072 0.000 2.900 11 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 11 I C 2.153 178.240 176.117 -0.051 0.000 1.102 11 I CA 0.037 61.378 61.300 0.069 0.000 1.457 11 I CB -0.147 37.896 38.000 0.072 0.000 1.285 11 I HN -0.139 nan 8.210 nan 0.000 0.459 12 Y N 3.853 123.809 120.300 -0.573 0.000 2.062 12 Y HA -0.218 4.332 4.550 -0.000 0.000 0.276 12 Y C -0.613 175.105 175.900 -0.303 0.000 1.189 12 Y CA 2.142 59.885 58.100 -0.595 0.000 1.130 12 Y CB -1.849 36.018 38.460 -0.988 0.000 0.959 12 Y HN 0.111 nan 8.280 nan 0.000 0.499 13 P HA -0.235 nan 4.420 nan 0.000 0.218 13 P C 0.888 177.831 177.300 -0.595 0.000 1.146 13 P CA 1.967 64.775 63.100 -0.487 0.000 0.813 13 P CB -0.397 31.030 31.700 -0.455 0.000 0.778 14 Y N -0.910 119.266 120.300 -0.207 0.000 2.490 14 Y HA 0.107 4.657 4.550 -0.000 0.000 0.285 14 Y C 2.641 178.487 175.900 -0.090 0.000 1.117 14 Y CA 0.229 58.248 58.100 -0.134 0.000 1.262 14 Y CB -0.740 37.682 38.460 -0.064 0.000 1.043 14 Y HN -0.157 nan 8.280 nan 0.000 0.553 15 I N -0.658 119.901 120.570 -0.018 0.000 2.193 15 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 15 I C 2.538 178.618 176.117 -0.061 0.000 1.084 15 I CA 1.190 62.490 61.300 -0.001 0.000 1.365 15 I CB -0.581 37.429 38.000 0.017 0.000 1.064 15 I HN 0.141 nan 8.210 nan 0.000 0.410 16 A N 0.938 123.590 122.820 -0.279 0.000 1.940 16 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 16 A C 2.377 179.941 177.584 -0.033 0.000 1.176 16 A CA 1.991 53.897 52.037 -0.218 0.000 0.631 16 A CB -1.352 17.367 19.000 -0.469 0.000 0.814 16 A HN 0.493 nan 8.150 nan 0.000 0.446 17 G N -0.861 107.883 108.800 -0.092 0.000 2.403 17 G HA2 0.104 4.064 3.960 -0.000 0.000 0.216 17 G HA3 0.104 4.064 3.960 -0.000 0.000 0.216 17 G C 1.696 176.712 174.900 0.193 0.000 1.154 17 G CA 1.195 46.309 45.100 0.024 0.000 0.784 17 G HN 0.747 nan 8.290 nan 0.000 0.538 18 A N 0.245 123.160 122.820 0.159 0.000 1.898 18 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 18 A C 2.561 180.251 177.584 0.176 0.000 1.181 18 A CA 1.663 53.806 52.037 0.176 0.000 0.620 18 A CB -0.570 18.522 19.000 0.154 0.000 0.819 18 A HN 0.222 nan 8.150 nan 0.000 0.442 19 V N -0.977 119.043 119.914 0.177 0.000 2.427 19 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 19 V C 2.276 178.476 176.094 0.176 0.000 1.051 19 V CA 2.029 64.446 62.300 0.196 0.000 1.048 19 V CB -0.964 30.999 31.823 0.233 0.000 0.666 19 V HN 0.658 nan 8.190 nan 0.000 0.456 20 F N 0.452 120.452 119.950 0.083 0.000 2.102 20 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 20 F C 1.970 177.862 175.800 0.153 0.000 1.105 20 F CA 1.752 59.806 58.000 0.090 0.000 1.239 20 F CB -0.263 38.799 39.000 0.103 0.000 0.991 20 F HN 0.024 nan 8.300 nan 0.000 0.474 21 L N -0.143 121.069 121.223 -0.017 0.000 2.023 21 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 21 L C 2.582 179.473 176.870 0.034 0.000 1.073 21 L CA 1.418 56.217 54.840 -0.068 0.000 0.745 21 L CB -0.656 41.499 42.059 0.161 0.000 0.900 21 L HN 0.200 nan 8.230 nan 0.000 0.435 22 I N -0.180 120.458 120.570 0.114 0.000 2.676 22 I HA -0.135 4.035 4.170 -0.000 0.000 0.259 22 I C 2.193 178.378 176.117 0.114 0.000 1.194 22 I CA 0.983 62.365 61.300 0.136 0.000 1.473 22 I CB -0.083 37.975 38.000 0.096 0.000 1.096 22 I HN 0.228 nan 8.210 nan 0.000 0.443 23 G N -0.472 108.372 108.800 0.073 0.000 2.403 23 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 23 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 23 G C 1.647 176.595 174.900 0.079 0.000 1.154 23 G CA 0.722 45.851 45.100 0.049 0.000 0.784 23 G HN 0.391 nan 8.290 nan 0.000 0.538 24 S N -0.412 115.309 115.700 0.034 0.000 2.355 24 S HA -0.104 4.366 4.470 -0.000 0.000 0.222 24 S C 1.837 176.570 174.600 0.221 0.000 1.031 24 S CA 1.047 59.318 58.200 0.120 0.000 0.993 24 S CB -0.308 62.811 63.200 -0.135 0.000 0.859 24 S HN 0.604 nan 8.310 nan 0.000 0.453 25 W N 2.533 123.773 121.300 -0.100 0.000 2.355 25 W HA 0.001 4.661 4.660 -0.000 0.000 0.309 25 W C 1.687 178.250 176.519 0.073 0.000 1.206 25 W CA 0.871 58.164 57.345 -0.087 0.000 1.284 25 W CB -1.037 28.359 29.460 -0.107 0.000 1.145 25 W HN 0.230 nan 8.180 nan 0.000 0.502 26 L N 0.253 121.636 121.223 0.267 0.000 2.046 26 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 26 L C 2.786 179.882 176.870 0.378 0.000 1.077 26 L CA 1.873 56.867 54.840 0.257 0.000 0.747 26 L CB -0.812 41.355 42.059 0.180 0.000 0.896 26 L HN -0.083 nan 8.230 nan 0.000 0.432 27 R N -1.146 119.581 120.500 0.378 0.000 2.148 27 R HA -0.199 4.141 4.340 -0.000 0.000 0.223 27 R C 2.323 178.901 176.300 0.463 0.000 1.088 27 R CA 1.014 57.368 56.100 0.423 0.000 0.985 27 R CB -0.189 30.361 30.300 0.416 0.000 0.880 27 R HN 0.280 nan 8.270 nan 0.000 0.451 28 Y N 0.943 121.406 120.300 0.271 0.000 2.184 28 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 28 Y C 1.468 177.303 175.900 -0.107 0.000 1.129 28 Y CA 1.879 59.906 58.100 -0.123 0.000 1.144 28 Y CB 0.068 38.256 38.460 -0.453 0.000 0.995 28 Y HN 0.093 nan 8.280 nan 0.000 0.513 29 D N -1.304 119.151 120.400 0.090 0.000 2.224 29 D HA -0.134 4.506 4.640 -0.000 0.000 0.205 29 D C 0.830 176.826 176.300 -0.506 0.000 0.965 29 D CA 1.484 55.345 54.000 -0.232 0.000 0.852 29 D CB -0.114 40.488 40.800 -0.331 0.000 0.947 29 D HN 0.465 nan 8.370 nan 0.000 0.494 30 Y N -1.597 118.746 120.300 0.072 0.000 2.500 30 Y HA 0.425 4.975 4.550 -0.000 0.000 0.246 30 Y C 1.675 177.624 175.900 0.081 0.000 1.146 30 Y CA -0.250 57.886 58.100 0.060 0.000 1.230 30 Y CB 1.252 39.748 38.460 0.061 0.000 1.214 30 Y HN -0.089 nan 8.280 nan 0.000 0.526 31 G N -0.716 108.202 108.800 0.196 0.000 4.379 31 G HA2 0.051 4.011 3.960 -0.000 0.000 0.290 31 G HA3 0.051 4.011 3.960 -0.000 0.000 0.290 31 G C 0.861 175.871 174.900 0.184 0.000 1.065 31 G CA -0.120 45.109 45.100 0.215 0.000 0.833 31 G HN -0.085 nan 8.290 nan 0.000 0.512 32 Q N 0.093 119.913 119.800 0.033 0.000 2.118 32 Q HA -0.251 4.089 4.340 -0.000 0.000 0.211 32 Q C 1.699 177.780 176.000 0.135 0.000 0.998 32 Q CA 1.531 57.307 55.803 -0.046 0.000 0.872 32 Q CB -0.322 28.320 28.738 -0.159 0.000 0.925 32 Q HN 0.744 nan 8.270 nan 0.000 0.414 33 Y N 1.037 121.358 120.300 0.035 0.000 2.403 33 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 33 Y C 2.160 178.112 175.900 0.087 0.000 1.143 33 Y CA 1.599 59.729 58.100 0.051 0.000 1.257 33 Y CB 0.226 38.707 38.460 0.035 0.000 0.984 33 Y HN 0.272 nan 8.280 nan 0.000 0.550 34 T N -3.211 111.413 114.554 0.116 0.000 3.107 34 T HA -0.089 4.261 4.350 -0.000 0.000 0.249 34 T C 0.397 175.146 174.700 0.082 0.000 1.096 34 T CA -0.385 61.741 62.100 0.043 0.000 1.012 34 T CB -0.409 68.527 68.868 0.112 0.000 0.977 34 T HN 0.380 nan 8.240 nan 0.000 0.527 35 W N 5.094 126.368 121.300 -0.043 0.000 2.085 35 W HA 0.405 5.065 4.660 -0.000 0.000 0.392 35 W C -0.364 176.144 176.519 -0.019 0.000 0.862 35 W CA -0.836 56.507 57.345 -0.004 0.000 1.542 35 W CB 0.058 29.517 29.460 -0.002 0.000 1.672 35 W HN 0.283 nan 8.180 nan 0.000 0.309 36 R N 2.505 123.018 120.500 0.022 0.000 2.764 36 R HA 0.599 4.939 4.340 -0.000 0.000 0.270 36 R C -0.144 176.109 176.300 -0.078 0.000 1.014 36 R CA -0.203 55.903 56.100 0.010 0.000 0.904 36 R CB 0.584 30.851 30.300 -0.055 0.000 1.236 36 R HN 0.129 nan 8.270 nan 0.000 0.466 37 A N 0.848 123.625 122.820 -0.072 0.000 2.119 37 A HA 0.323 4.643 4.320 -0.000 0.000 0.217 37 A C 1.093 178.540 177.584 -0.227 0.000 1.153 37 A CA 1.161 53.074 52.037 -0.206 0.000 0.692 37 A CB -0.725 18.185 19.000 -0.150 0.000 0.799 37 A HN 1.796 nan 8.150 nan 0.000 0.458 38 A N -0.430 122.301 122.820 -0.149 0.000 2.739 38 A HA -0.105 4.215 4.320 -0.000 0.000 0.296 38 A C 0.707 178.219 177.584 -0.119 0.000 1.488 38 A CA 0.854 52.812 52.037 -0.132 0.000 0.746 38 A CB -2.500 16.414 19.000 -0.143 0.000 1.047 38 A HN 1.613 nan 8.150 nan 0.000 0.477 39 S N -0.076 115.565 115.700 -0.099 0.000 2.558 39 S HA 0.433 4.903 4.470 -0.000 0.000 0.288 39 S C 1.337 175.899 174.600 -0.064 0.000 1.318 39 S CA 0.682 58.835 58.200 -0.078 0.000 1.056 39 S CB 0.419 63.584 63.200 -0.059 0.000 0.853 39 S HN 1.920 nan 8.310 nan 0.000 0.505 40 S N 3.059 118.726 115.700 -0.055 0.000 2.780 40 S HA 0.155 4.624 4.470 -0.000 0.000 0.248 40 S C 1.303 175.884 174.600 -0.032 0.000 1.036 40 S CA -0.067 58.106 58.200 -0.046 0.000 1.061 40 S CB -0.098 63.070 63.200 -0.053 0.000 1.037 40 S HN 0.813 nan 8.310 nan 0.000 0.584 41 Q N 1.548 121.331 119.800 -0.028 0.000 2.077 41 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 41 Q C 2.082 178.074 176.000 -0.013 0.000 0.989 41 Q CA 1.988 57.781 55.803 -0.017 0.000 0.853 41 Q CB -0.323 28.406 28.738 -0.014 0.000 0.907 41 Q HN 0.729 nan 8.270 nan 0.000 0.418 42 M N 0.158 119.749 119.600 -0.014 0.000 2.106 42 M HA -0.222 4.258 4.480 -0.000 0.000 0.259 42 M C 1.829 178.124 176.300 -0.008 0.000 1.068 42 M CA 1.539 56.832 55.300 -0.010 0.000 1.100 42 M CB -0.076 32.517 32.600 -0.011 0.000 1.351 42 M HN 0.343 nan 8.290 nan 0.000 0.404 43 L N -0.677 120.539 121.223 -0.012 0.000 2.191 43 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 43 L C 0.083 176.949 176.870 -0.006 0.000 1.103 43 L CA 0.751 55.585 54.840 -0.009 0.000 0.769 43 L CB -0.409 41.641 42.059 -0.014 0.000 0.908 43 L HN 0.369 nan 8.230 nan 0.000 0.438 44 D N -1.742 118.655 120.400 -0.006 0.000 2.312 44 D HA 0.150 4.790 4.640 -0.000 0.000 0.229 44 D C 0.692 176.992 176.300 0.000 0.000 1.337 44 D CA -0.293 53.706 54.000 -0.001 0.000 0.964 44 D CB 0.796 41.596 40.800 -0.000 0.000 1.456 44 D HN -0.194 nan 8.370 nan 0.000 0.547 45 R N 1.347 121.848 120.500 0.003 0.000 2.115 45 R HA 0.075 4.415 4.340 -0.000 0.000 0.226 45 R C 0.465 176.770 176.300 0.010 0.000 1.100 45 R CA 0.249 56.353 56.100 0.005 0.000 0.980 45 R CB 0.162 30.466 30.300 0.006 0.000 0.875 45 R HN 0.196 nan 8.270 nan 0.000 0.445 46 K N 0.905 121.311 120.400 0.011 0.000 2.477 46 K HA -0.113 4.207 4.320 -0.000 0.000 0.275 46 K C 0.875 177.485 176.600 0.017 0.000 1.054 46 K CA 1.273 57.568 56.287 0.014 0.000 1.135 46 K CB 0.160 32.669 32.500 0.015 0.000 0.854 46 K HN 0.559 nan 8.250 nan 0.000 0.484 47 G N 3.445 112.257 108.800 0.020 0.000 2.196 47 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.268 47 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.268 47 G C 1.030 175.947 174.900 0.027 0.000 0.975 47 G CA 0.498 45.612 45.100 0.024 0.000 0.648 47 G HN 0.510 nan 8.290 nan 0.000 0.538 48 M N 0.308 119.922 119.600 0.024 0.000 2.175 48 M HA 0.003 4.482 4.480 -0.000 0.000 0.264 48 M C 2.085 178.410 176.300 0.042 0.000 1.063 48 M CA 1.749 57.065 55.300 0.028 0.000 1.119 48 M CB -1.408 31.202 32.600 0.017 0.000 1.377 48 M HN 0.595 nan 8.290 nan 0.000 0.415 49 N N 0.219 118.941 118.700 0.036 0.000 2.043 49 N HA -0.187 4.553 4.740 -0.000 0.000 0.193 49 N C 1.779 177.322 175.510 0.055 0.000 1.037 49 N CA 1.029 54.104 53.050 0.041 0.000 0.851 49 N CB 0.173 38.679 38.487 0.032 0.000 1.027 49 N HN 0.172 nan 8.380 nan 0.000 0.422 50 L N 1.304 122.558 121.223 0.051 0.000 1.988 50 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 50 L C 2.506 179.422 176.870 0.077 0.000 1.071 50 L CA 1.887 56.761 54.840 0.057 0.000 0.744 50 L CB -1.620 40.466 42.059 0.045 0.000 0.893 50 L HN 0.224 nan 8.230 nan 0.000 0.433 51 A N -0.665 122.197 122.820 0.070 0.000 1.859 51 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 51 A C 2.558 180.224 177.584 0.137 0.000 1.209 51 A CA 2.682 54.768 52.037 0.082 0.000 0.639 51 A CB -1.291 17.736 19.000 0.045 0.000 0.835 51 A HN 0.551 nan 8.150 nan 0.000 0.450 52 S N -0.378 115.408 115.700 0.144 0.000 2.370 52 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 52 S C 1.868 176.674 174.600 0.345 0.000 1.033 52 S CA 1.966 60.324 58.200 0.262 0.000 1.011 52 S CB -0.668 62.653 63.200 0.202 0.000 0.852 52 S HN 0.714 nan 8.310 nan 0.000 0.457 53 N N 0.474 119.298 118.700 0.207 0.000 2.188 53 N HA 0.057 4.797 4.740 -0.000 0.000 0.184 53 N C 1.753 177.361 175.510 0.164 0.000 1.018 53 N CA 1.257 54.411 53.050 0.174 0.000 0.858 53 N CB -0.187 38.362 38.487 0.104 0.000 0.989 53 N HN 0.323 nan 8.380 nan 0.000 0.426 54 L N -0.437 120.876 121.223 0.149 0.000 1.994 54 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 54 L C 2.043 178.988 176.870 0.126 0.000 1.071 54 L CA 1.211 56.121 54.840 0.117 0.000 0.745 54 L CB -0.484 41.640 42.059 0.109 0.000 0.892 54 L HN 0.221 nan 8.230 nan 0.000 0.431 55 F N 0.330 120.296 119.950 0.026 0.000 2.069 55 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 55 F C 2.541 178.301 175.800 -0.067 0.000 1.113 55 F CA 2.010 59.985 58.000 -0.042 0.000 1.214 55 F CB -0.216 38.726 39.000 -0.096 0.000 0.978 55 F HN 0.068 nan 8.300 nan 0.000 0.474 56 H N -0.067 119.052 119.070 0.082 0.000 2.321 56 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 56 H C 2.280 177.575 175.328 -0.056 0.000 1.087 56 H CA 2.386 58.427 56.048 -0.012 0.000 1.319 56 H CB -0.350 29.483 29.762 0.119 0.000 1.379 56 H HN 0.271 nan 8.280 nan 0.000 0.501 57 I N 0.046 120.679 120.570 0.105 0.000 2.361 57 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 57 I C 2.576 178.681 176.117 -0.020 0.000 1.133 57 I CA 1.096 62.425 61.300 0.048 0.000 1.413 57 I CB -0.414 37.618 38.000 0.054 0.000 1.073 57 I HN 0.369 nan 8.210 nan 0.000 0.424 58 G N 1.150 109.908 108.800 -0.070 0.000 2.454 58 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.214 58 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.214 58 G C 1.605 176.393 174.900 -0.186 0.000 1.217 58 G CA 0.521 45.550 45.100 -0.119 0.000 0.799 58 G HN 0.253 nan 8.290 nan 0.000 0.538 59 I N 0.795 121.170 120.570 -0.324 0.000 2.264 59 I HA -0.091 4.079 4.170 -0.000 0.000 0.248 59 I C 2.596 178.669 176.117 -0.075 0.000 1.111 59 I CA 0.972 62.089 61.300 -0.306 0.000 1.382 59 I CB -0.110 37.571 38.000 -0.532 0.000 1.060 59 I HN 0.135 nan 8.210 nan 0.000 0.418 60 L N -0.348 120.861 121.223 -0.023 0.000 2.141 60 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 60 L C 2.469 179.365 176.870 0.043 0.000 1.094 60 L CA 1.251 56.140 54.840 0.081 0.000 0.763 60 L CB -1.187 40.915 42.059 0.071 0.000 0.908 60 L HN 0.397 nan 8.230 nan 0.000 0.437 61 G N 0.020 108.804 108.800 -0.027 0.000 2.408 61 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 61 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 61 G C 1.521 176.350 174.900 -0.118 0.000 1.150 61 G CA 0.210 45.279 45.100 -0.050 0.000 0.776 61 G HN 0.120 nan 8.290 nan 0.000 0.542 62 I N 0.271 120.716 120.570 -0.209 0.000 2.179 62 I HA -0.049 4.121 4.170 -0.000 0.000 0.242 62 I C 2.468 178.295 176.117 -0.484 0.000 1.088 62 I CA 0.923 61.964 61.300 -0.431 0.000 1.357 62 I CB -1.071 36.603 38.000 -0.542 0.000 1.051 62 I HN 0.071 nan 8.210 nan 0.000 0.409 63 F N 0.730 120.594 119.950 -0.143 0.000 2.234 63 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 63 F C 2.516 178.313 175.800 -0.004 0.000 1.087 63 F CA 0.855 58.851 58.000 -0.007 0.000 1.340 63 F CB -0.957 38.055 39.000 0.020 0.000 1.031 63 F HN -0.171 nan 8.300 nan 0.000 0.500 64 V N -0.472 119.518 119.914 0.126 0.000 2.594 64 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 64 V C 2.519 178.638 176.094 0.042 0.000 1.069 64 V CA 1.840 64.187 62.300 0.077 0.000 1.082 64 V CB -1.397 30.449 31.823 0.038 0.000 0.680 64 V HN 0.452 nan 8.190 nan 0.000 0.469 65 G N -1.946 106.833 108.800 -0.036 0.000 2.395 65 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.214 65 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.214 65 G C 0.748 175.669 174.900 0.035 0.000 1.177 65 G CA -0.028 45.033 45.100 -0.065 0.000 0.794 65 G HN 0.465 nan 8.290 nan 0.000 0.532 82 P HA 0.125 nan 4.420 nan 0.000 0.271 82 P C 1.171 178.479 177.300 0.012 0.000 1.233 82 P CA -0.537 62.568 63.100 0.009 0.000 0.789 82 P CB 1.716 33.421 31.700 0.008 0.000 0.951 83 I N 1.471 122.048 120.570 0.011 0.000 2.185 83 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 83 I C 1.981 178.109 176.117 0.019 0.000 1.088 83 I CA 2.273 63.580 61.300 0.013 0.000 1.347 83 I CB -0.705 37.299 38.000 0.007 0.000 1.041 83 I HN 0.590 nan 8.210 nan 0.000 0.415 84 E N -0.326 119.887 120.200 0.022 0.000 2.274 84 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 84 E C 1.966 178.588 176.600 0.037 0.000 0.996 84 E CA 1.077 57.496 56.400 0.031 0.000 0.840 84 E CB -0.514 29.205 29.700 0.031 0.000 0.772 84 E HN 0.345 nan 8.360 nan 0.000 0.491 85 V N 1.465 121.396 119.914 0.028 0.000 2.379 85 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 85 V C 2.221 178.337 176.094 0.037 0.000 1.044 85 V CA 1.925 64.241 62.300 0.027 0.000 1.036 85 V CB -0.448 31.384 31.823 0.015 0.000 0.664 85 V HN 0.217 nan 8.190 nan 0.000 0.453 86 K N 0.068 120.487 120.400 0.033 0.000 2.097 86 K HA -0.268 4.052 4.320 -0.000 0.000 0.206 86 K C 2.271 178.900 176.600 0.049 0.000 1.049 86 K CA 1.808 58.116 56.287 0.035 0.000 0.933 86 K CB -0.189 32.328 32.500 0.029 0.000 0.717 86 K HN 0.499 nan 8.250 nan 0.000 0.442 87 Q N 1.479 121.310 119.800 0.051 0.000 2.084 87 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 87 Q C 1.734 177.794 176.000 0.100 0.000 0.978 87 Q CA 1.555 57.395 55.803 0.061 0.000 0.844 87 Q CB 0.199 28.970 28.738 0.055 0.000 0.898 87 Q HN 0.165 nan 8.270 nan 0.000 0.426 88 K N -0.069 120.408 120.400 0.127 0.000 2.002 88 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 88 K C 2.211 178.985 176.600 0.292 0.000 1.048 88 K CA 1.825 58.252 56.287 0.234 0.000 0.930 88 K CB -0.213 32.377 32.500 0.149 0.000 0.714 88 K HN 0.327 nan 8.250 nan 0.000 0.438 89 M N 0.487 120.178 119.600 0.151 0.000 2.082 89 M HA -0.205 4.274 4.480 -0.000 0.000 0.258 89 M C 2.421 178.792 176.300 0.120 0.000 1.069 89 M CA 1.864 57.237 55.300 0.122 0.000 1.102 89 M CB -0.462 32.170 32.600 0.055 0.000 1.336 89 M HN 0.215 nan 8.290 nan 0.000 0.404 90 A N -0.274 122.590 122.820 0.073 0.000 2.019 90 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 90 A C 2.074 179.656 177.584 -0.004 0.000 1.164 90 A CA 1.433 53.479 52.037 0.016 0.000 0.644 90 A CB -0.592 18.413 19.000 0.009 0.000 0.805 90 A HN 0.503 nan 8.150 nan 0.000 0.449 91 M N -2.286 117.325 119.600 0.020 0.000 2.288 91 M HA 0.064 4.544 4.480 -0.000 0.000 0.266 91 M C 1.493 177.608 176.300 -0.308 0.000 1.072 91 M CA 1.191 56.401 55.300 -0.150 0.000 1.132 91 M CB -0.114 32.354 32.600 -0.221 0.000 1.386 91 M HN 0.480 nan 8.290 nan 0.000 0.432 92 F N -0.467 119.472 119.950 -0.018 0.000 2.383 92 F HA 0.227 4.754 4.527 -0.000 0.000 0.287 92 F C 2.551 178.333 175.800 -0.029 0.000 1.069 92 F CA 0.778 58.766 58.000 -0.019 0.000 1.402 92 F CB -0.862 38.130 39.000 -0.014 0.000 1.116 92 F HN 0.001 nan 8.300 nan 0.000 0.549 93 A N 0.381 123.285 122.820 0.141 0.000 1.872 93 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 93 A C 2.470 180.042 177.584 -0.021 0.000 1.187 93 A CA 1.717 53.782 52.037 0.048 0.000 0.614 93 A CB -1.567 17.449 19.000 0.027 0.000 0.826 93 A HN 0.371 nan 8.150 nan 0.000 0.442 94 G N -0.849 107.918 108.800 -0.055 0.000 2.471 94 G HA2 0.123 4.083 3.960 -0.000 0.000 0.219 94 G HA3 0.123 4.083 3.960 -0.000 0.000 0.219 94 G C 1.394 176.232 174.900 -0.104 0.000 1.125 94 G CA 1.215 46.243 45.100 -0.120 0.000 0.775 94 G HN 0.678 nan 8.290 nan 0.000 0.548 95 G N 1.186 109.932 108.800 -0.090 0.000 2.414 95 G HA2 0.074 4.034 3.960 -0.000 0.000 0.215 95 G HA3 0.074 4.034 3.960 -0.000 0.000 0.215 95 G C 2.053 176.916 174.900 -0.062 0.000 1.188 95 G CA 1.491 46.531 45.100 -0.100 0.000 0.783 95 G HN 0.550 nan 8.290 nan 0.000 0.537 96 A N 0.831 123.632 122.820 -0.032 0.000 1.865 96 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 96 A C 2.702 180.269 177.584 -0.028 0.000 1.191 96 A CA 2.422 54.451 52.037 -0.013 0.000 0.623 96 A CB -0.904 18.104 19.000 0.014 0.000 0.826 96 A HN 0.310 nan 8.150 nan 0.000 0.444 97 S N -0.520 115.153 115.700 -0.045 0.000 2.370 97 S HA -0.109 4.361 4.470 -0.000 0.000 0.226 97 S C 2.006 176.560 174.600 -0.077 0.000 1.033 97 S CA 1.255 59.416 58.200 -0.065 0.000 1.011 97 S CB -0.657 62.486 63.200 -0.095 0.000 0.852 97 S HN 0.806 nan 8.310 nan 0.000 0.457 98 G N 0.598 109.349 108.800 -0.082 0.000 2.443 98 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.219 98 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.219 98 G C 1.357 176.237 174.900 -0.034 0.000 1.131 98 G CA 0.764 45.821 45.100 -0.071 0.000 0.775 98 G HN 0.444 nan 8.290 nan 0.000 0.547 99 V N 0.291 120.189 119.914 -0.027 0.000 2.407 99 V HA -0.012 4.108 4.120 -0.000 0.000 0.245 99 V C 2.748 178.847 176.094 0.007 0.000 1.041 99 V CA 0.872 63.168 62.300 -0.007 0.000 1.040 99 V CB -0.208 31.610 31.823 -0.008 0.000 0.671 99 V HN 0.220 nan 8.190 nan 0.000 0.455 100 L N -0.294 120.929 121.223 0.001 0.000 2.017 100 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 100 L C 2.605 179.492 176.870 0.029 0.000 1.073 100 L CA 2.146 56.995 54.840 0.016 0.000 0.745 100 L CB -1.147 40.916 42.059 0.006 0.000 0.894 100 L HN 0.515 nan 8.230 nan 0.000 0.432 101 C N -0.690 118.606 119.300 -0.006 0.000 2.413 101 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 101 C C 2.832 177.889 174.990 0.111 0.000 1.236 101 C CA 0.918 59.929 59.018 -0.012 0.000 1.735 101 C CB -0.956 26.705 27.740 -0.133 0.000 2.031 101 C HN 0.547 nan 8.230 nan 0.000 0.474 102 L N 0.979 122.245 121.223 0.071 0.000 2.083 102 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 102 L C 2.215 179.139 176.870 0.091 0.000 1.083 102 L CA 1.932 56.825 54.840 0.089 0.000 0.752 102 L CB -0.754 41.334 42.059 0.050 0.000 0.899 102 L HN 0.309 nan 8.230 nan 0.000 0.433 103 I N -0.333 120.282 120.570 0.076 0.000 2.202 103 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 103 I C 2.545 178.713 176.117 0.086 0.000 1.091 103 I CA 1.401 62.740 61.300 0.066 0.000 1.368 103 I CB -2.123 35.909 38.000 0.053 0.000 1.058 103 I HN 0.375 nan 8.210 nan 0.000 0.410 104 G N 0.760 109.637 108.800 0.129 0.000 2.459 104 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 104 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 104 G C 1.752 176.722 174.900 0.117 0.000 1.183 104 G CA 0.945 46.142 45.100 0.162 0.000 0.776 104 G HN 0.468 nan 8.290 nan 0.000 0.552 105 G N 0.406 109.333 108.800 0.211 0.000 2.459 105 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 105 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 105 G C 1.816 176.690 174.900 -0.043 0.000 1.183 105 G CA 1.373 46.473 45.100 -0.001 0.000 0.776 105 G HN 0.332 nan 8.290 nan 0.000 0.552 106 V N 0.917 120.847 119.914 0.026 0.000 2.332 106 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 106 V C 2.946 179.045 176.094 0.009 0.000 1.055 106 V CA 1.645 63.955 62.300 0.018 0.000 1.038 106 V CB -0.443 31.403 31.823 0.039 0.000 0.651 106 V HN 0.352 nan 8.190 nan 0.000 0.450 107 L N -0.931 120.302 121.223 0.016 0.000 2.046 107 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 107 L C 2.364 179.225 176.870 -0.015 0.000 1.077 107 L CA 1.452 56.302 54.840 0.017 0.000 0.747 107 L CB -0.454 41.623 42.059 0.030 0.000 0.896 107 L HN 0.304 nan 8.230 nan 0.000 0.432 108 L N -0.917 120.267 121.223 -0.065 0.000 2.141 108 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 108 L C 2.441 179.237 176.870 -0.125 0.000 1.094 108 L CA 0.614 55.383 54.840 -0.118 0.000 0.763 108 L CB -0.319 41.596 42.059 -0.241 0.000 0.908 108 L HN 0.257 nan 8.230 nan 0.000 0.437 109 L N 0.152 121.306 121.223 -0.116 0.000 2.131 109 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 109 L C 2.534 179.336 176.870 -0.114 0.000 1.087 109 L CA 1.612 56.379 54.840 -0.121 0.000 0.767 109 L CB -0.512 41.489 42.059 -0.096 0.000 0.917 109 L HN 0.131 nan 8.230 nan 0.000 0.441 110 K N -0.411 119.975 120.400 -0.022 0.000 2.097 110 K HA -0.245 4.075 4.320 -0.000 0.000 0.206 110 K C 2.396 179.034 176.600 0.064 0.000 1.049 110 K CA 1.532 57.876 56.287 0.096 0.000 0.933 110 K CB -0.164 32.437 32.500 0.167 0.000 0.717 110 K HN 0.306 nan 8.250 nan 0.000 0.442 111 R N 0.738 121.244 120.500 0.010 0.000 2.066 111 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 111 R C 2.487 178.751 176.300 -0.060 0.000 1.131 111 R CA 1.487 57.588 56.100 0.001 0.000 0.955 111 R CB -0.202 30.091 30.300 -0.011 0.000 0.851 111 R HN 0.141 nan 8.270 nan 0.000 0.432 112 R N 0.348 120.780 120.500 -0.114 0.000 2.081 112 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 112 R C 2.137 178.311 176.300 -0.210 0.000 1.131 112 R CA 1.541 57.556 56.100 -0.142 0.000 0.960 112 R CB -0.163 30.048 30.300 -0.149 0.000 0.856 112 R HN 0.298 nan 8.270 nan 0.000 0.436 113 L N -0.949 120.053 121.223 -0.369 0.000 2.209 113 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 113 L C 1.171 177.621 176.870 -0.700 0.000 1.094 113 L CA 0.691 55.143 54.840 -0.646 0.000 0.790 113 L CB 0.001 41.425 42.059 -1.060 0.000 0.932 113 L HN 0.174 nan 8.230 nan 0.000 0.447 114 F N -1.795 118.144 119.950 -0.018 0.000 2.706 114 F HA 0.198 4.725 4.527 -0.000 0.000 0.308 114 F C 1.338 177.130 175.800 -0.013 0.000 1.095 114 F CA -0.471 57.521 58.000 -0.013 0.000 1.244 114 F CB 0.018 39.011 39.000 -0.011 0.000 1.063 114 F HN -0.240 nan 8.300 nan 0.000 0.582 115 S N 3.852 119.608 115.700 0.094 0.000 2.485 115 S HA 0.172 4.642 4.470 -0.000 0.000 0.312 115 S C -1.162 173.457 174.600 0.031 0.000 1.102 115 S CA -1.639 56.597 58.200 0.059 0.000 1.066 115 S CB 0.332 63.550 63.200 0.029 0.000 1.102 115 S HN -0.104 nan 8.310 nan 0.000 0.519 116 P HA -0.279 nan 4.420 nan 0.000 0.225 116 P C 1.128 178.432 177.300 0.007 0.000 1.154 116 P CA 1.687 64.803 63.100 0.026 0.000 0.933 116 P CB 0.053 31.770 31.700 0.027 0.000 0.790 117 R N -0.717 119.786 120.500 0.005 0.000 2.096 117 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 117 R C 2.453 178.744 176.300 -0.014 0.000 1.127 117 R CA 1.251 57.349 56.100 -0.004 0.000 0.968 117 R CB -0.864 29.435 30.300 -0.003 0.000 0.861 117 R HN 0.152 nan 8.270 nan 0.000 0.440 118 V N 0.680 120.583 119.914 -0.019 0.000 2.379 118 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 118 V C 2.285 178.351 176.094 -0.047 0.000 1.044 118 V CA 1.600 63.879 62.300 -0.035 0.000 1.036 118 V CB -0.432 31.366 31.823 -0.041 0.000 0.664 118 V HN 0.170 nan 8.190 nan 0.000 0.453 119 R N 1.530 122.002 120.500 -0.047 0.000 2.096 119 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 119 R C 2.061 178.337 176.300 -0.041 0.000 1.127 119 R CA 1.885 57.949 56.100 -0.060 0.000 0.968 119 R CB -0.993 29.271 30.300 -0.060 0.000 0.861 119 R HN 0.432 nan 8.270 nan 0.000 0.440 120 A N -0.876 121.929 122.820 -0.025 0.000 2.067 120 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 120 A C 1.694 179.266 177.584 -0.020 0.000 1.158 120 A CA 1.680 53.706 52.037 -0.017 0.000 0.661 120 A CB -0.552 18.443 19.000 -0.008 0.000 0.801 120 A HN 0.552 nan 8.150 nan 0.000 0.452 121 T N -4.361 110.177 114.554 -0.026 0.000 3.129 121 T HA 0.270 4.620 4.350 -0.000 0.000 0.267 121 T C 0.491 175.170 174.700 -0.036 0.000 1.018 121 T CA 0.461 62.546 62.100 -0.026 0.000 0.903 121 T CB -0.279 68.575 68.868 -0.024 0.000 1.067 121 T HN 0.163 nan 8.240 nan 0.000 0.549 122 T N 2.866 117.394 114.554 -0.043 0.000 2.874 122 T HA 0.535 4.885 4.350 -0.000 0.000 0.281 122 T C 0.305 174.978 174.700 -0.045 0.000 0.994 122 T CA -0.084 61.984 62.100 -0.053 0.000 1.015 122 T CB 1.096 69.924 68.868 -0.068 0.000 1.028 122 T HN 0.590 nan 8.240 nan 0.000 0.523 123 T N 0.256 114.781 114.554 -0.048 0.000 2.952 123 T HA 0.567 4.917 4.350 -0.000 0.000 0.286 123 T C 1.585 176.262 174.700 -0.038 0.000 1.024 123 T CA -0.240 61.838 62.100 -0.036 0.000 1.029 123 T CB 1.169 70.018 68.868 -0.032 0.000 1.094 123 T HN 0.582 nan 8.240 nan 0.000 0.515 124 G N 0.276 109.059 108.800 -0.027 0.000 2.421 124 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.216 124 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.216 124 G C 1.758 176.644 174.900 -0.024 0.000 1.171 124 G CA 0.723 45.807 45.100 -0.026 0.000 0.775 124 G HN 1.139 nan 8.290 nan 0.000 0.543 125 A N 1.055 123.866 122.820 -0.015 0.000 2.032 125 A HA -0.098 4.222 4.320 -0.000 0.000 0.221 125 A C 2.029 179.594 177.584 -0.031 0.000 1.165 125 A CA 2.111 54.144 52.037 -0.008 0.000 0.645 125 A CB -0.340 18.664 19.000 0.007 0.000 0.807 125 A HN 0.337 nan 8.150 nan 0.000 0.453 126 D N -0.050 120.320 120.400 -0.050 0.000 2.183 126 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 126 D C 1.898 178.151 176.300 -0.080 0.000 0.969 126 D CA 0.873 54.828 54.000 -0.074 0.000 0.842 126 D CB -0.179 40.570 40.800 -0.085 0.000 0.957 126 D HN 0.393 nan 8.370 nan 0.000 0.484 127 I N 0.802 121.330 120.570 -0.070 0.000 2.193 127 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 127 I C 2.531 178.615 176.117 -0.055 0.000 1.084 127 I CA 0.506 61.760 61.300 -0.077 0.000 1.365 127 I CB -0.953 37.003 38.000 -0.072 0.000 1.064 127 I HN 0.024 nan 8.210 nan 0.000 0.410 128 L N 0.995 122.199 121.223 -0.032 0.000 1.989 128 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 128 L C 2.377 179.244 176.870 -0.005 0.000 1.071 128 L CA 1.871 56.706 54.840 -0.009 0.000 0.749 128 L CB -0.763 41.302 42.059 0.010 0.000 0.890 128 L HN 0.095 nan 8.230 nan 0.000 0.431 129 I N -0.705 119.858 120.570 -0.011 0.000 2.286 129 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 129 I C 2.351 178.457 176.117 -0.019 0.000 1.115 129 I CA 1.441 62.736 61.300 -0.007 0.000 1.392 129 I CB -0.555 37.430 38.000 -0.025 0.000 1.065 129 I HN 0.419 nan 8.210 nan 0.000 0.418 130 L N 0.005 121.192 121.223 -0.059 0.000 2.156 130 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 130 L C 2.476 179.308 176.870 -0.062 0.000 1.095 130 L CA 1.563 56.344 54.840 -0.100 0.000 0.770 130 L CB -0.521 41.437 42.059 -0.168 0.000 0.914 130 L HN 0.020 nan 8.230 nan 0.000 0.439 131 S N -0.402 115.273 115.700 -0.042 0.000 2.368 131 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 131 S C 1.874 176.479 174.600 0.008 0.000 1.029 131 S CA 1.429 59.616 58.200 -0.021 0.000 0.988 131 S CB -0.362 62.825 63.200 -0.021 0.000 0.838 131 S HN 0.457 nan 8.310 nan 0.000 0.462 132 L N 0.981 122.214 121.223 0.018 0.000 2.131 132 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 132 L C 2.131 179.029 176.870 0.048 0.000 1.092 132 L CA 0.944 55.804 54.840 0.034 0.000 0.759 132 L CB -0.582 41.504 42.059 0.044 0.000 0.903 132 L HN 0.292 nan 8.230 nan 0.000 0.435 133 L N -1.171 120.091 121.223 0.065 0.000 2.109 133 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 133 L C 2.461 179.411 176.870 0.133 0.000 1.086 133 L CA 0.512 55.426 54.840 0.123 0.000 0.760 133 L CB -0.277 41.908 42.059 0.210 0.000 0.910 133 L HN 0.017 nan 8.230 nan 0.000 0.437 134 V N -0.154 119.816 119.914 0.093 0.000 2.427 134 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 134 V C 2.370 178.503 176.094 0.065 0.000 1.051 134 V CA 1.207 63.559 62.300 0.086 0.000 1.048 134 V CB -0.211 31.636 31.823 0.040 0.000 0.666 134 V HN 0.266 nan 8.190 nan 0.000 0.456 135 I N 0.037 120.635 120.570 0.048 0.000 2.202 135 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 135 I C 2.538 178.682 176.117 0.045 0.000 1.091 135 I CA 1.685 63.007 61.300 0.038 0.000 1.368 135 I CB -1.203 36.813 38.000 0.026 0.000 1.058 135 I HN 0.392 nan 8.210 nan 0.000 0.410 136 Q N 0.324 120.150 119.800 0.042 0.000 2.181 136 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 136 Q C 2.460 178.517 176.000 0.095 0.000 0.980 136 Q CA 1.878 57.697 55.803 0.027 0.000 0.862 136 Q CB -0.560 28.172 28.738 -0.010 0.000 0.905 136 Q HN 0.534 nan 8.270 nan 0.000 0.429 137 C N -0.896 118.458 119.300 0.089 0.000 2.475 137 C HA 0.293 4.753 4.460 -0.000 0.000 0.279 137 C C 2.600 177.632 174.990 0.069 0.000 1.322 137 C CA 0.741 59.809 59.018 0.083 0.000 1.734 137 C CB -1.239 26.547 27.740 0.077 0.000 2.005 137 C HN 0.662 nan 8.230 nan 0.000 0.495 138 A N 0.420 123.276 122.820 0.061 0.000 1.898 138 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 138 A C 2.178 179.783 177.584 0.036 0.000 1.181 138 A CA 1.542 53.604 52.037 0.040 0.000 0.620 138 A CB -0.690 18.331 19.000 0.035 0.000 0.819 138 A HN 0.629 nan 8.150 nan 0.000 0.442 139 L N -0.665 120.595 121.223 0.060 0.000 1.989 139 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 139 L C 2.909 179.786 176.870 0.012 0.000 1.071 139 L CA 1.339 56.209 54.840 0.050 0.000 0.749 139 L CB -1.084 41.052 42.059 0.128 0.000 0.890 139 L HN 0.505 nan 8.230 nan 0.000 0.431 140 G N 0.137 109.001 108.800 0.106 0.000 2.547 140 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.221 140 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.221 140 G C 1.607 176.456 174.900 -0.084 0.000 1.140 140 G CA 1.022 46.079 45.100 -0.072 0.000 0.760 140 G HN 0.268 nan 8.290 nan 0.000 0.583 141 L N -0.711 120.493 121.223 -0.032 0.000 2.093 141 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 141 L C 2.709 179.558 176.870 -0.035 0.000 1.085 141 L CA 0.163 54.980 54.840 -0.038 0.000 0.755 141 L CB -0.322 41.724 42.059 -0.022 0.000 0.904 141 L HN 0.136 nan 8.230 nan 0.000 0.435 142 L N -0.052 121.156 121.223 -0.026 0.000 2.265 142 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 142 L C 2.735 179.633 176.870 0.047 0.000 1.117 142 L CA 2.074 56.921 54.840 0.011 0.000 0.782 142 L CB -0.964 41.101 42.059 0.009 0.000 0.914 142 L HN 0.434 nan 8.230 nan 0.000 0.441 143 T N -4.356 110.145 114.554 -0.088 0.000 3.023 143 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 143 T C 1.951 176.702 174.700 0.085 0.000 1.093 143 T CA 0.299 62.303 62.100 -0.160 0.000 1.129 143 T CB -0.247 68.411 68.868 -0.349 0.000 0.899 143 T HN 0.045 nan 8.240 nan 0.000 0.491 144 I N 3.159 123.749 120.570 0.033 0.000 2.091 144 I HA -0.090 4.080 4.170 -0.000 0.000 0.239 144 I C -0.135 175.994 176.117 0.020 0.000 1.061 144 I CA 1.152 62.457 61.300 0.008 0.000 1.317 144 I CB -2.405 35.550 38.000 -0.076 0.000 1.031 144 I HN 0.277 nan 8.210 nan 0.000 0.401 145 P HA -0.187 nan 4.420 nan 0.000 0.221 145 P C 1.906 179.111 177.300 -0.157 0.000 1.145 145 P CA 1.661 64.686 63.100 -0.126 0.000 0.795 145 P CB -0.201 31.371 31.700 -0.214 0.000 0.775 146 F N 0.190 120.142 119.950 0.005 0.000 2.270 146 F HA 0.023 4.550 4.527 -0.000 0.000 0.295 146 F C 2.636 178.589 175.800 0.254 0.000 1.087 146 F CA 1.153 59.207 58.000 0.090 0.000 1.365 146 F CB -0.842 38.136 39.000 -0.037 0.000 1.056 146 F HN -0.135 nan 8.300 nan 0.000 0.506 147 S N -0.470 115.498 115.700 0.447 0.000 2.522 147 S HA 0.047 4.517 4.470 -0.000 0.000 0.227 147 S C 2.102 176.818 174.600 0.194 0.000 0.986 147 S CA 0.647 59.057 58.200 0.351 0.000 0.929 147 S CB -0.306 63.060 63.200 0.277 0.000 0.769 147 S HN 0.299 nan 8.310 nan 0.000 0.529 148 A N 0.778 123.665 122.820 0.112 0.000 2.119 148 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 148 A C 1.806 179.389 177.584 -0.002 0.000 1.153 148 A CA 0.701 52.757 52.037 0.032 0.000 0.692 148 A CB -0.226 18.759 19.000 -0.025 0.000 0.799 148 A HN 0.519 nan 8.150 nan 0.000 0.458 149 Q N -0.774 119.020 119.800 -0.012 0.000 2.403 149 Q HA 0.059 4.399 4.340 -0.000 0.000 0.203 149 Q C -0.423 175.311 176.000 -0.444 0.000 0.932 149 Q CA 0.343 56.033 55.803 -0.188 0.000 0.945 149 Q CB 0.257 28.878 28.738 -0.195 0.000 1.045 149 Q HN 0.730 nan 8.270 nan 0.000 0.511 150 H N -0.351 118.749 119.070 0.050 0.000 2.712 150 H HA 0.153 4.709 4.556 -0.000 0.000 0.226 150 H C 0.460 175.805 175.328 0.029 0.000 1.422 150 H CA -0.224 55.845 56.048 0.036 0.000 1.270 150 H CB 0.685 30.468 29.762 0.036 0.000 1.891 150 H HN 0.169 nan 8.280 nan 0.000 0.518 151 M N 0.738 120.385 119.600 0.079 0.000 2.539 151 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 151 M C 1.469 177.808 176.300 0.066 0.000 1.069 151 M CA 0.915 56.257 55.300 0.071 0.000 1.081 151 M CB -0.626 32.004 32.600 0.050 0.000 1.412 151 M HN 0.426 nan 8.290 nan 0.000 0.482 152 D N -0.772 119.671 120.400 0.072 0.000 2.363 152 D HA 0.027 4.667 4.640 -0.000 0.000 0.226 152 D C 1.273 177.603 176.300 0.049 0.000 1.020 152 D CA 0.911 54.945 54.000 0.056 0.000 0.892 152 D CB -0.400 40.434 40.800 0.057 0.000 0.900 152 D HN 0.459 nan 8.370 nan 0.000 0.531 153 G N 0.994 109.829 108.800 0.058 0.000 2.153 153 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.252 153 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.252 153 G C 1.149 176.045 174.900 -0.007 0.000 0.994 153 G CA 1.027 46.143 45.100 0.026 0.000 0.698 153 G HN 0.569 nan 8.290 nan 0.000 0.521 154 S N -0.519 115.185 115.700 0.006 0.000 2.368 154 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 154 S C 1.842 176.350 174.600 -0.153 0.000 1.030 154 S CA 1.628 59.797 58.200 -0.051 0.000 0.999 154 S CB -0.121 63.066 63.200 -0.022 0.000 0.844 154 S HN 0.451 nan 8.310 nan 0.000 0.459 155 E N 1.384 121.451 120.200 -0.221 0.000 2.017 155 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 155 E C 2.068 178.460 176.600 -0.346 0.000 0.997 155 E CA 1.399 57.576 56.400 -0.371 0.000 0.804 155 E CB -0.578 28.864 29.700 -0.428 0.000 0.757 155 E HN 0.671 nan 8.360 nan 0.000 0.448 156 M N -0.007 119.447 119.600 -0.243 0.000 2.144 156 M HA -0.254 4.226 4.480 -0.000 0.000 0.260 156 M C 2.303 178.532 176.300 -0.118 0.000 1.067 156 M CA 1.502 56.698 55.300 -0.174 0.000 1.095 156 M CB -0.056 32.498 32.600 -0.077 0.000 1.365 156 M HN 0.077 nan 8.290 nan 0.000 0.406 157 M N 0.671 120.217 119.600 -0.090 0.000 2.086 157 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 157 M C 1.788 178.068 176.300 -0.033 0.000 1.067 157 M CA 1.998 57.270 55.300 -0.047 0.000 1.116 157 M CB -0.270 32.312 32.600 -0.031 0.000 1.348 157 M HN 0.161 nan 8.290 nan 0.000 0.407 158 K N -0.504 119.853 120.400 -0.072 0.000 2.009 158 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 158 K C 1.873 178.461 176.600 -0.020 0.000 1.049 158 K CA 1.311 57.578 56.287 -0.034 0.000 0.929 158 K CB -0.512 31.916 32.500 -0.120 0.000 0.714 158 K HN 0.283 nan 8.250 nan 0.000 0.440 159 L N 0.916 122.070 121.223 -0.115 0.000 2.042 159 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 159 L C 2.422 179.322 176.870 0.050 0.000 1.076 159 L CA 1.539 56.339 54.840 -0.066 0.000 0.749 159 L CB -1.079 40.877 42.059 -0.171 0.000 0.893 159 L HN 0.039 nan 8.230 nan 0.000 0.432 160 V N 0.076 119.983 119.914 -0.011 0.000 2.407 160 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 160 V C 2.681 178.727 176.094 -0.081 0.000 1.055 160 V CA 1.699 63.984 62.300 -0.025 0.000 1.049 160 V CB -1.163 30.644 31.823 -0.027 0.000 0.662 160 V HN 0.545 nan 8.190 nan 0.000 0.455 161 G N -1.159 107.594 108.800 -0.079 0.000 2.421 161 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.216 161 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.216 161 G C 1.319 175.810 174.900 -0.682 0.000 1.171 161 G CA 0.877 45.786 45.100 -0.318 0.000 0.775 161 G HN 0.634 nan 8.290 nan 0.000 0.543 162 W N 1.886 122.911 121.300 -0.458 0.000 2.332 162 W HA -0.007 4.653 4.660 -0.000 0.000 0.321 162 W C 2.761 179.111 176.519 -0.281 0.000 1.219 162 W CA 2.598 59.751 57.345 -0.321 0.000 1.277 162 W CB -0.541 28.819 29.460 -0.166 0.000 1.161 162 W HN 0.271 nan 8.180 nan 0.000 0.476 163 A N 0.431 123.083 122.820 -0.281 0.000 1.903 163 A HA -0.348 3.972 4.320 -0.000 0.000 0.219 163 A C 1.921 179.203 177.584 -0.503 0.000 1.191 163 A CA 2.420 54.134 52.037 -0.537 0.000 0.638 163 A CB -1.150 17.744 19.000 -0.176 0.000 0.823 163 A HN 0.626 nan 8.150 nan 0.000 0.451 164 Q N -0.485 119.103 119.800 -0.353 0.000 2.124 164 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 164 Q C 2.443 178.260 176.000 -0.305 0.000 0.977 164 Q CA 1.622 57.255 55.803 -0.284 0.000 0.850 164 Q CB -0.235 28.373 28.738 -0.216 0.000 0.901 164 Q HN 0.672 nan 8.270 nan 0.000 0.429 165 S N 0.379 115.845 115.700 -0.390 0.000 2.368 165 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 165 S C 2.170 176.617 174.600 -0.255 0.000 1.029 165 S CA 1.085 59.130 58.200 -0.258 0.000 0.988 165 S CB -0.168 62.887 63.200 -0.242 0.000 0.838 165 S HN 0.145 nan 8.310 nan 0.000 0.462 166 V N 2.154 121.749 119.914 -0.532 0.000 2.295 166 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 166 V C 2.494 178.220 176.094 -0.614 0.000 1.049 166 V CA 1.788 63.700 62.300 -0.646 0.000 1.024 166 V CB -0.955 30.196 31.823 -1.119 0.000 0.648 166 V HN 0.586 nan 8.190 nan 0.000 0.447 167 V N -0.618 118.981 119.914 -0.526 0.000 2.970 167 V HA -0.081 4.039 4.120 -0.000 0.000 0.260 167 V C 2.044 178.020 176.094 -0.198 0.000 1.100 167 V CA 1.918 63.968 62.300 -0.416 0.000 1.122 167 V CB -1.186 30.473 31.823 -0.273 0.000 0.721 167 V HN 0.687 nan 8.190 nan 0.000 0.483 168 T N -4.458 110.043 114.554 -0.088 0.000 3.086 168 T HA 0.279 4.629 4.350 -0.000 0.000 0.250 168 T C 0.510 175.426 174.700 0.360 0.000 1.074 168 T CA -0.122 62.079 62.100 0.168 0.000 0.988 168 T CB -0.792 68.145 68.868 0.116 0.000 0.988 168 T HN 0.506 nan 8.240 nan 0.000 0.530 169 F N 0.717 120.719 119.950 0.087 0.000 2.983 169 F HA -0.156 4.371 4.527 -0.000 0.000 0.288 169 F C 0.261 176.079 175.800 0.030 0.000 0.980 169 F CA 0.069 58.109 58.000 0.067 0.000 0.965 169 F CB -2.838 36.144 39.000 -0.029 0.000 0.967 169 F HN 0.500 nan 8.300 nan 0.000 0.800 170 H N 0.079 119.200 119.070 0.085 0.000 2.581 170 H HA 0.552 5.108 4.556 -0.000 0.000 0.308 170 H C 0.841 176.209 175.328 0.066 0.000 1.040 170 H CA 0.113 56.199 56.048 0.064 0.000 1.231 170 H CB 0.755 30.540 29.762 0.038 0.000 1.396 170 H HN 0.385 nan 8.280 nan 0.000 0.467 171 G N 1.960 110.799 108.800 0.064 0.000 2.647 171 G HA2 0.312 4.272 3.960 -0.000 0.000 0.234 171 G HA3 0.312 4.272 3.960 -0.000 0.000 0.234 171 G C 0.981 175.988 174.900 0.179 0.000 1.252 171 G CA 0.165 45.328 45.100 0.106 0.000 0.846 171 G HN 1.117 nan 8.290 nan 0.000 0.589 172 G N -0.427 108.479 108.800 0.177 0.000 2.157 172 G HA2 0.045 4.005 3.960 -0.000 0.000 0.248 172 G HA3 0.045 4.005 3.960 -0.000 0.000 0.248 172 G C 1.468 176.525 174.900 0.262 0.000 0.979 172 G CA 1.219 46.437 45.100 0.196 0.000 0.650 172 G HN 1.812 nan 8.290 nan 0.000 0.529 173 A N 1.046 124.020 122.820 0.258 0.000 1.929 173 A HA -0.091 4.229 4.320 -0.000 0.000 0.221 173 A C 2.805 180.698 177.584 0.515 0.000 1.211 173 A CA 3.230 55.436 52.037 0.281 0.000 0.657 173 A CB -1.113 17.895 19.000 0.013 0.000 0.827 173 A HN 1.918 nan 8.150 nan 0.000 0.462 174 S N -0.689 115.287 115.700 0.459 0.000 2.465 174 S HA -0.259 4.211 4.470 -0.000 0.000 0.241 174 S C 1.793 176.490 174.600 0.161 0.000 1.000 174 S CA 1.471 59.859 58.200 0.315 0.000 0.964 174 S CB -0.541 62.840 63.200 0.300 0.000 0.763 174 S HN 0.724 nan 8.310 nan 0.000 0.512 175 Q N 0.411 120.320 119.800 0.183 0.000 2.124 175 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 175 Q C 2.074 178.092 176.000 0.030 0.000 0.977 175 Q CA 1.535 57.382 55.803 0.074 0.000 0.850 175 Q CB -0.356 28.404 28.738 0.038 0.000 0.901 175 Q HN 0.754 nan 8.270 nan 0.000 0.429 176 H N 0.167 119.266 119.070 0.049 0.000 2.422 176 H HA -0.102 4.454 4.556 -0.000 0.000 0.298 176 H C 1.688 176.987 175.328 -0.050 0.000 1.098 176 H CA 0.964 57.024 56.048 0.019 0.000 1.315 176 H CB 0.108 29.914 29.762 0.073 0.000 1.382 176 H HN 0.254 nan 8.280 nan 0.000 0.523 177 L N 0.985 122.217 121.223 0.015 0.000 2.627 177 L HA -0.012 4.328 4.340 -0.000 0.000 0.233 177 L C 0.254 177.032 176.870 -0.154 0.000 1.144 177 L CA -0.134 54.595 54.840 -0.184 0.000 0.892 177 L CB -0.135 41.635 42.059 -0.481 0.000 1.039 177 L HN 0.004 nan 8.230 nan 0.000 0.442 178 D N 2.126 122.477 120.400 -0.082 0.000 2.581 178 D HA 0.030 4.670 4.640 -0.000 0.000 0.238 178 D C 1.112 177.372 176.300 -0.067 0.000 1.145 178 D CA 1.215 55.178 54.000 -0.062 0.000 0.866 178 D CB 0.786 41.560 40.800 -0.043 0.000 1.151 178 D HN 0.356 nan 8.370 nan 0.000 0.500 179 G N 2.004 110.774 108.800 -0.050 0.000 2.350 179 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.298 179 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.298 179 G C 0.068 174.935 174.900 -0.055 0.000 1.037 179 G CA 0.320 45.400 45.100 -0.034 0.000 1.074 179 G HN 0.513 nan 8.290 nan 0.000 0.511 180 V N 0.267 120.143 119.914 -0.063 0.000 2.769 180 V HA 0.868 4.988 4.120 -0.000 0.000 0.312 180 V C 0.953 177.088 176.094 0.069 0.000 1.058 180 V CA -0.127 62.136 62.300 -0.061 0.000 0.952 180 V CB 1.706 33.432 31.823 -0.161 0.000 1.019 180 V HN 1.794 nan 8.190 nan 0.000 0.445 181 A N 4.523 127.473 122.820 0.216 0.000 2.567 181 A HA 0.092 4.412 4.320 -0.000 0.000 0.240 181 A C 0.698 178.296 177.584 0.024 0.000 1.053 181 A CA 0.477 52.610 52.037 0.161 0.000 0.755 181 A CB -0.438 18.647 19.000 0.141 0.000 0.978 181 A HN 1.130 nan 8.150 nan 0.000 0.507 182 F N 2.654 122.494 119.950 -0.184 0.000 2.192 182 F HA -0.230 4.297 4.527 -0.000 0.000 0.301 182 F C 1.703 177.325 175.800 -0.296 0.000 1.079 182 F CA 1.971 59.852 58.000 -0.198 0.000 1.303 182 F CB -0.152 38.752 39.000 -0.160 0.000 1.024 182 F HN 0.653 nan 8.300 nan 0.000 0.494 183 I N -0.934 119.265 120.570 -0.618 0.000 2.335 183 I HA -0.354 3.816 4.170 -0.000 0.000 0.251 183 I C 1.958 177.671 176.117 -0.674 0.000 1.129 183 I CA 1.349 62.183 61.300 -0.776 0.000 1.402 183 I CB -0.339 37.016 38.000 -1.075 0.000 1.069 183 I HN 0.033 nan 8.210 nan 0.000 0.424 184 F N 0.769 120.485 119.950 -0.389 0.000 2.293 184 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 184 F C 2.493 178.111 175.800 -0.303 0.000 1.086 184 F CA 0.775 58.598 58.000 -0.295 0.000 1.375 184 F CB -0.634 38.201 39.000 -0.275 0.000 1.045 184 F HN -0.028 nan 8.300 nan 0.000 0.516 185 R N 0.411 120.751 120.500 -0.266 0.000 2.062 185 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 185 R C 2.352 178.509 176.300 -0.238 0.000 1.136 185 R CA 1.138 57.087 56.100 -0.253 0.000 0.948 185 R CB -1.247 28.820 30.300 -0.388 0.000 0.845 185 R HN 0.336 nan 8.270 nan 0.000 0.430 186 L N -0.027 120.906 121.223 -0.483 0.000 2.012 186 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 186 L C 2.809 179.583 176.870 -0.160 0.000 1.073 186 L CA 1.547 56.170 54.840 -0.362 0.000 0.748 186 L CB -0.792 41.027 42.059 -0.400 0.000 0.891 186 L HN 0.377 nan 8.230 nan 0.000 0.431 187 H N 0.481 119.425 119.070 -0.210 0.000 2.353 187 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 187 H C 2.305 177.597 175.328 -0.060 0.000 1.103 187 H CA 1.849 57.831 56.048 -0.111 0.000 1.293 187 H CB 0.118 29.825 29.762 -0.092 0.000 1.372 187 H HN 0.289 nan 8.280 nan 0.000 0.501 188 L N -0.103 121.121 121.223 0.002 0.000 2.056 188 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 188 L C 2.877 179.743 176.870 -0.006 0.000 1.078 188 L CA 0.762 55.585 54.840 -0.029 0.000 0.749 188 L CB -0.383 41.608 42.059 -0.115 0.000 0.901 188 L HN 0.121 nan 8.230 nan 0.000 0.433 189 V N 0.016 119.902 119.914 -0.047 0.000 2.295 189 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 189 V C 2.395 178.537 176.094 0.079 0.000 1.049 189 V CA 1.627 63.917 62.300 -0.018 0.000 1.024 189 V CB -0.390 31.306 31.823 -0.212 0.000 0.648 189 V HN 0.308 nan 8.190 nan 0.000 0.447 190 L N 1.316 122.535 121.223 -0.007 0.000 2.083 190 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 190 L C 2.300 179.194 176.870 0.040 0.000 1.083 190 L CA 2.397 57.245 54.840 0.014 0.000 0.752 190 L CB -1.277 40.753 42.059 -0.048 0.000 0.899 190 L HN 0.278 nan 8.230 nan 0.000 0.433 191 G N -0.991 107.798 108.800 -0.019 0.000 2.422 191 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 191 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 191 G C 1.510 176.555 174.900 0.242 0.000 1.140 191 G CA 0.941 46.073 45.100 0.052 0.000 0.775 191 G HN 0.414 nan 8.290 nan 0.000 0.545 192 M N 0.319 120.029 119.600 0.184 0.000 2.236 192 M HA -0.006 4.474 4.480 -0.000 0.000 0.266 192 M C 2.721 179.125 176.300 0.173 0.000 1.070 192 M CA 1.227 56.605 55.300 0.130 0.000 1.137 192 M CB -0.345 32.266 32.600 0.018 0.000 1.378 192 M HN 0.077 nan 8.290 nan 0.000 0.426 193 T N 1.527 116.240 114.554 0.265 0.000 2.759 193 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 193 T C 1.820 176.653 174.700 0.222 0.000 1.042 193 T CA 1.084 63.359 62.100 0.291 0.000 1.140 193 T CB -0.298 68.744 68.868 0.290 0.000 0.864 193 T HN 0.318 nan 8.240 nan 0.000 0.455 194 L N -0.474 120.863 121.223 0.190 0.000 2.083 194 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 194 L C 2.224 179.175 176.870 0.136 0.000 1.083 194 L CA 1.296 56.215 54.840 0.131 0.000 0.752 194 L CB -0.535 41.563 42.059 0.065 0.000 0.899 194 L HN 0.229 nan 8.230 nan 0.000 0.433 195 F N -0.499 119.468 119.950 0.028 0.000 2.186 195 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 195 F C 2.264 178.139 175.800 0.124 0.000 1.090 195 F CA 1.193 59.159 58.000 -0.057 0.000 1.307 195 F CB -0.391 38.407 39.000 -0.336 0.000 1.019 195 F HN -0.011 nan 8.300 nan 0.000 0.489 196 L N 0.045 121.431 121.223 0.271 0.000 2.046 196 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 196 L C 1.786 178.836 176.870 0.299 0.000 1.077 196 L CA 1.863 56.847 54.840 0.240 0.000 0.747 196 L CB -0.663 41.498 42.059 0.170 0.000 0.896 196 L HN 0.117 nan 8.230 nan 0.000 0.432 197 L N -1.732 119.664 121.223 0.288 0.000 2.554 197 L HA -0.074 4.266 4.340 -0.000 0.000 0.226 197 L C 2.177 179.178 176.870 0.218 0.000 1.137 197 L CA 0.236 55.254 54.840 0.297 0.000 0.863 197 L CB -0.593 41.600 42.059 0.223 0.000 0.985 197 L HN 0.267 nan 8.230 nan 0.000 0.451 198 F N 3.277 123.259 119.950 0.053 0.000 2.011 198 F HA -0.189 4.338 4.527 -0.000 0.000 0.296 198 F C -0.246 175.505 175.800 -0.081 0.000 1.144 198 F CA 2.125 60.137 58.000 0.021 0.000 1.185 198 F CB -1.132 37.969 39.000 0.169 0.000 0.961 198 F HN 0.055 nan 8.300 nan 0.000 0.485 199 P HA -0.205 nan 4.420 nan 0.000 0.226 199 P C 0.586 177.644 177.300 -0.403 0.000 1.146 199 P CA 1.620 64.598 63.100 -0.204 0.000 0.773 199 P CB -0.589 30.849 31.700 -0.438 0.000 0.772 200 F N -0.128 119.887 119.950 0.109 0.000 2.668 200 F HA 0.190 4.717 4.527 -0.000 0.000 0.301 200 F C 1.392 177.185 175.800 -0.011 0.000 1.106 200 F CA -0.618 57.413 58.000 0.052 0.000 1.289 200 F CB 0.284 39.330 39.000 0.077 0.000 1.006 200 F HN -0.045 nan 8.300 nan 0.000 0.535 201 S N -0.193 115.510 115.700 0.005 0.000 2.806 201 S HA 0.380 4.850 4.470 -0.000 0.000 0.306 201 S C 0.949 175.435 174.600 -0.190 0.000 1.167 201 S CA -1.017 57.142 58.200 -0.068 0.000 0.847 201 S CB 1.357 64.512 63.200 -0.076 0.000 1.216 201 S HN 0.295 nan 8.310 nan 0.000 0.532 202 R N 0.079 120.472 120.500 -0.178 0.000 2.280 202 R HA 0.168 4.508 4.340 -0.000 0.000 0.207 202 R C 1.395 177.587 176.300 -0.180 0.000 1.043 202 R CA 0.836 56.814 56.100 -0.204 0.000 1.006 202 R CB -1.036 29.150 30.300 -0.191 0.000 0.885 202 R HN 0.630 nan 8.270 nan 0.000 0.467 203 L N 1.563 122.585 121.223 -0.335 0.000 2.351 203 L HA -0.166 4.174 4.340 -0.000 0.000 0.220 203 L C 2.024 178.385 176.870 -0.848 0.000 1.127 203 L CA 0.873 55.358 54.840 -0.591 0.000 0.786 203 L CB -0.738 40.675 42.059 -1.078 0.000 0.914 203 L HN 0.281 nan 8.230 nan 0.000 0.443 204 I N -2.128 118.006 120.570 -0.727 0.000 2.657 204 I HA -0.286 3.884 4.170 -0.000 0.000 0.261 204 I C 2.579 178.571 176.117 -0.208 0.000 1.212 204 I CA 1.479 62.465 61.300 -0.524 0.000 1.453 204 I CB -1.354 35.897 38.000 -1.248 0.000 1.092 204 I HN 0.314 nan 8.210 nan 0.000 0.452 205 H N 1.651 120.563 119.070 -0.264 0.000 2.456 205 H HA -0.066 4.490 4.556 -0.000 0.000 0.296 205 H C 2.018 177.431 175.328 0.142 0.000 1.079 205 H CA 1.742 57.785 56.048 -0.008 0.000 1.322 205 H CB -0.989 28.758 29.762 -0.026 0.000 1.388 205 H HN 0.450 nan 8.280 nan 0.000 0.538 206 I N -0.137 120.215 120.570 -0.364 0.000 2.264 206 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 206 I C 2.239 178.398 176.117 0.070 0.000 1.111 206 I CA 1.516 62.663 61.300 -0.255 0.000 1.382 206 I CB -0.562 37.276 38.000 -0.271 0.000 1.060 206 I HN 0.179 nan 8.210 nan 0.000 0.418 207 W N 0.805 122.257 121.300 0.253 0.000 2.350 207 W HA -0.184 4.476 4.660 -0.000 0.000 0.289 207 W C 2.483 179.155 176.519 0.256 0.000 1.215 207 W CA 0.924 58.456 57.345 0.310 0.000 1.236 207 W CB -0.279 29.517 29.460 0.559 0.000 1.130 207 W HN -0.041 nan 8.180 nan 0.000 0.541 208 S N 0.017 116.055 115.700 0.564 0.000 2.701 208 S HA 0.012 4.482 4.470 -0.000 0.000 0.220 208 S C 0.534 175.277 174.600 0.237 0.000 0.954 208 S CA -0.234 58.207 58.200 0.401 0.000 0.936 208 S CB -0.438 63.059 63.200 0.495 0.000 0.777 208 S HN -0.012 nan 8.310 nan 0.000 0.518 209 V N 5.643 125.665 119.914 0.181 0.000 2.539 209 V HA 0.021 4.141 4.120 -0.000 0.000 0.294 209 V C -1.737 174.425 176.094 0.113 0.000 0.994 209 V CA -1.321 61.048 62.300 0.115 0.000 1.169 209 V CB 0.318 32.184 31.823 0.072 0.000 0.898 209 V HN 0.221 nan 8.190 nan 0.000 0.471 210 P HA -0.019 nan 4.420 nan 0.000 0.238 210 P C 1.066 178.443 177.300 0.128 0.000 1.649 210 P CA 0.670 63.831 63.100 0.101 0.000 0.960 210 P CB -0.053 31.680 31.700 0.055 0.000 1.911 211 V N 0.487 120.464 119.914 0.106 0.000 2.295 211 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 211 V C 2.364 178.515 176.094 0.095 0.000 1.049 211 V CA 2.005 64.360 62.300 0.092 0.000 1.024 211 V CB -1.789 30.072 31.823 0.064 0.000 0.648 211 V HN 0.325 nan 8.190 nan 0.000 0.447 212 E N 0.077 120.331 120.200 0.090 0.000 2.273 212 E HA -0.323 4.027 4.350 -0.000 0.000 0.198 212 E C 2.031 178.690 176.600 0.098 0.000 1.002 212 E CA 1.852 58.295 56.400 0.071 0.000 0.828 212 E CB -1.017 28.719 29.700 0.061 0.000 0.747 212 E HN 0.790 nan 8.360 nan 0.000 0.491 213 Y N 1.405 121.709 120.300 0.006 0.000 2.207 213 Y HA -0.158 4.392 4.550 -0.000 0.000 0.287 213 Y C 1.870 177.756 175.900 -0.023 0.000 1.156 213 Y CA 1.381 59.483 58.100 0.002 0.000 1.182 213 Y CB 0.047 38.523 38.460 0.026 0.000 0.979 213 Y HN 0.031 nan 8.280 nan 0.000 0.521 214 L N -0.271 120.902 121.223 -0.083 0.000 2.261 214 L HA -0.181 4.159 4.340 -0.000 0.000 0.216 214 L C 1.702 178.446 176.870 -0.210 0.000 1.114 214 L CA 1.802 56.535 54.840 -0.178 0.000 0.777 214 L CB -0.575 41.452 42.059 -0.053 0.000 0.910 214 L HN 0.412 nan 8.230 nan 0.000 0.440 215 T N -4.844 109.612 114.554 -0.163 0.000 3.145 215 T HA 0.145 4.495 4.350 -0.000 0.000 0.281 215 T C 0.655 175.261 174.700 -0.157 0.000 1.003 215 T CA -0.477 61.534 62.100 -0.148 0.000 0.901 215 T CB 0.241 69.059 68.868 -0.083 0.000 1.112 215 T HN 0.053 nan 8.240 nan 0.000 0.535 216 R N 1.907 122.293 120.500 -0.189 0.000 2.459 216 R HA 0.334 4.674 4.340 -0.000 0.000 0.281 216 R C -0.223 175.954 176.300 -0.205 0.000 1.050 216 R CA -0.641 55.379 56.100 -0.133 0.000 1.055 216 R CB 0.573 30.859 30.300 -0.024 0.000 1.045 216 R HN 0.070 nan 8.270 nan 0.000 0.495 217 K N 3.081 123.412 120.400 -0.115 0.000 2.355 217 K HA -0.074 4.246 4.320 -0.000 0.000 0.270 217 K C 0.931 177.507 176.600 -0.040 0.000 1.003 217 K CA 0.396 56.621 56.287 -0.103 0.000 0.957 217 K CB 0.382 32.866 32.500 -0.026 0.000 0.939 217 K HN 0.659 nan 8.250 nan 0.000 0.482 218 Y N 0.595 120.895 120.300 -0.000 0.000 2.145 218 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 218 Y C 1.072 176.998 175.900 0.043 0.000 1.145 218 Y CA 0.818 58.934 58.100 0.027 0.000 1.148 218 Y CB 0.467 38.937 38.460 0.017 0.000 0.981 218 Y HN 0.387 nan 8.280 nan 0.000 0.507 219 Q N 1.033 120.953 119.800 0.200 0.000 2.257 219 Q HA 0.379 4.719 4.340 -0.000 0.000 0.255 219 Q C -1.045 175.005 176.000 0.084 0.000 0.920 219 Q CA 0.010 55.885 55.803 0.120 0.000 0.927 219 Q CB 1.780 30.569 28.738 0.085 0.000 1.229 219 Q HN 0.310 nan 8.270 nan 0.000 0.433 220 L N 1.958 123.225 121.223 0.072 0.000 2.341 220 L HA 0.668 5.008 4.340 -0.000 0.000 0.278 220 L C -0.538 176.354 176.870 0.035 0.000 1.005 220 L CA -1.040 53.831 54.840 0.050 0.000 0.818 220 L CB 1.950 44.040 42.059 0.052 0.000 1.259 220 L HN 0.180 nan 8.230 nan 0.000 0.418 221 V N 3.348 123.277 119.914 0.025 0.000 2.525 221 V HA 0.442 4.562 4.120 -0.000 0.000 0.299 221 V C -0.329 175.772 176.094 0.012 0.000 1.034 221 V CA -0.657 61.654 62.300 0.020 0.000 0.863 221 V CB 2.207 34.042 31.823 0.021 0.000 0.999 221 V HN 0.691 nan 8.190 nan 0.000 0.423 222 R N 2.892 123.397 120.500 0.009 0.000 2.265 222 R HA 0.755 5.095 4.340 -0.000 0.000 0.319 222 R C 0.248 176.559 176.300 0.018 0.000 1.006 222 R CA -0.290 55.810 56.100 0.001 0.000 0.880 222 R CB 1.889 32.180 30.300 -0.014 0.000 1.077 222 R HN 0.841 nan 8.270 nan 0.000 0.454 223 A N 3.312 126.150 122.820 0.030 0.000 2.292 223 A HA 0.215 4.535 4.320 -0.000 0.000 0.265 223 A C 0.096 177.726 177.584 0.075 0.000 1.133 223 A CA -0.387 51.680 52.037 0.050 0.000 0.807 223 A CB 0.302 19.338 19.000 0.060 0.000 1.102 223 A HN 0.695 nan 8.150 nan 0.000 0.502 224 R N 0.023 120.564 120.500 0.068 0.000 2.522 224 R HA 0.326 4.666 4.340 -0.000 0.000 0.284 224 R C -0.430 175.943 176.300 0.121 0.000 1.032 224 R CA 0.499 56.640 56.100 0.068 0.000 1.049 224 R CB 0.087 30.407 30.300 0.033 0.000 0.956 224 R HN 0.839 nan 8.270 nan 0.000 0.422 225 H N 0.000 119.069 119.070 -0.002 0.000 2.539 225 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 225 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 225 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 225 H HN 0.000 nan 8.280 nan 0.000 0.496