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 3cw4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMWEINGPES VLVNTYQWII RNWETVKIQW SQNPTMLYNK MEFEPFQSLV DATA SEQUENCE PKAIRGQYSG FVRTLFQQMR DVLGTFDTAQ IIKLLPFAAA PPKQSRMQFS DATA SEQUENCE SFTVNVRGSG MRILVRGNSP VFNYNKATKR LTVLGKDAGT LTEDPDEGTA DATA SEQUENCE GVESAVLRGF LILGKEDKRY GPALSINELS NLAKGEKANV LIGQGDVVLV DATA SEQUENCE MKRKRDSS 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 0.000 175.884 176.300 -0.693 0.000 1.140 1 M CA 0.000 54.768 55.300 -0.887 0.000 0.988 1 M CB 0.000 31.435 32.600 -1.942 0.000 1.302 2 M N 0.143 119.400 119.600 -0.573 0.000 2.722 2 M HA 0.132 4.611 4.480 -0.000 0.000 0.238 2 M C 0.246 176.478 176.300 -0.114 0.000 1.098 2 M CA 0.980 56.122 55.300 -0.264 0.000 1.062 2 M CB -0.257 32.241 32.600 -0.171 0.000 1.573 2 M HN 0.601 nan 8.290 nan 0.000 0.531 3 W N 1.374 122.662 121.300 -0.019 0.000 2.374 3 W HA -0.069 4.591 4.660 -0.001 0.000 0.288 3 W C 2.000 178.512 176.519 -0.012 0.000 1.218 3 W CA 1.269 58.609 57.345 -0.008 0.000 1.245 3 W CB -1.125 28.331 29.460 -0.007 0.000 1.126 3 W HN 0.462 nan 8.180 nan 0.000 0.545 4 E N 0.768 121.081 120.200 0.188 0.000 2.108 4 E HA -0.237 4.113 4.350 -0.000 0.000 0.203 4 E C 1.980 178.619 176.600 0.064 0.000 1.022 4 E CA 2.253 58.711 56.400 0.097 0.000 0.823 4 E CB -0.639 29.081 29.700 0.035 0.000 0.744 4 E HN 0.197 nan 8.360 nan 0.000 0.456 5 I N 0.677 121.274 120.570 0.045 0.000 2.264 5 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 5 I C 1.928 178.072 176.117 0.045 0.000 1.111 5 I CA 0.985 62.304 61.300 0.031 0.000 1.382 5 I CB -0.251 37.756 38.000 0.012 0.000 1.060 5 I HN 0.155 nan 8.210 nan 0.000 0.418 6 N N 0.880 119.621 118.700 0.069 0.000 2.320 6 N HA 0.120 4.859 4.740 -0.000 0.000 0.237 6 N C 0.428 175.972 175.510 0.056 0.000 1.129 6 N CA 0.730 53.815 53.050 0.058 0.000 0.854 6 N CB 0.230 38.754 38.487 0.061 0.000 1.083 6 N HN 0.405 nan 8.380 nan 0.000 0.504 7 G N 1.262 110.096 108.800 0.057 0.000 2.796 7 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.226 7 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.226 7 G C -1.838 173.081 174.900 0.031 0.000 1.381 7 G CA -0.516 44.607 45.100 0.038 0.000 0.867 7 G HN 0.171 nan 8.290 nan 0.000 0.552 8 P HA -0.245 nan 4.420 nan 0.000 0.216 8 P C 1.647 178.935 177.300 -0.020 0.000 1.062 8 P CA 2.458 65.546 63.100 -0.020 0.000 0.995 8 P CB -0.144 31.545 31.700 -0.019 0.000 0.762 9 E N -1.132 119.067 120.200 -0.002 0.000 2.130 9 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 9 E C 2.152 178.750 176.600 -0.003 0.000 0.998 9 E CA 1.695 58.097 56.400 0.004 0.000 0.806 9 E CB -0.818 28.891 29.700 0.015 0.000 0.738 9 E HN 0.211 nan 8.360 nan 0.000 0.459 10 S N -0.554 115.152 115.700 0.011 0.000 2.419 10 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 10 S C 1.932 176.509 174.600 -0.038 0.000 1.016 10 S CA 1.155 59.363 58.200 0.013 0.000 0.974 10 S CB -0.124 63.127 63.200 0.085 0.000 0.786 10 S HN 0.119 nan 8.310 nan 0.000 0.492 11 V N 1.866 121.772 119.914 -0.013 0.000 2.407 11 V HA -0.027 4.093 4.120 -0.000 0.000 0.245 11 V C 2.519 178.544 176.094 -0.114 0.000 1.041 11 V CA 1.177 63.457 62.300 -0.034 0.000 1.040 11 V CB -0.605 31.213 31.823 -0.007 0.000 0.671 11 V HN 0.442 nan 8.190 nan 0.000 0.455 12 L N 0.532 121.699 121.223 -0.093 0.000 1.933 12 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 12 L C 2.770 179.652 176.870 0.021 0.000 1.078 12 L CA 2.863 57.702 54.840 -0.001 0.000 0.773 12 L CB -0.936 41.165 42.059 0.069 0.000 0.890 12 L HN 0.418 nan 8.230 nan 0.000 0.434 13 V N -1.291 118.629 119.914 0.010 0.000 2.667 13 V HA -0.145 3.975 4.120 -0.000 0.000 0.252 13 V C 2.125 178.162 176.094 -0.095 0.000 1.065 13 V CA 1.558 63.881 62.300 0.038 0.000 1.083 13 V CB -0.470 31.367 31.823 0.024 0.000 0.692 13 V HN 0.448 nan 8.190 nan 0.000 0.468 14 N N 0.576 119.083 118.700 -0.320 0.000 2.270 14 N HA -0.086 4.654 4.740 -0.000 0.000 0.181 14 N C 1.828 176.882 175.510 -0.762 0.000 1.016 14 N CA 1.850 54.488 53.050 -0.687 0.000 0.870 14 N CB -0.390 37.191 38.487 -1.510 0.000 0.979 14 N HN 0.561 nan 8.380 nan 0.000 0.431 15 T N 0.798 114.990 114.554 -0.602 0.000 2.614 15 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 15 T C 1.614 176.238 174.700 -0.127 0.000 1.055 15 T CA 1.163 63.041 62.100 -0.370 0.000 1.162 15 T CB -0.467 68.281 68.868 -0.199 0.000 0.863 15 T HN 0.180 nan 8.240 nan 0.000 0.414 16 Y N 1.815 122.154 120.300 0.064 0.000 2.151 16 Y HA -0.163 4.387 4.550 -0.001 0.000 0.284 16 Y C 2.759 178.690 175.900 0.053 0.000 1.166 16 Y CA 0.910 59.063 58.100 0.088 0.000 1.163 16 Y CB -0.775 37.736 38.460 0.086 0.000 0.974 16 Y HN 0.335 nan 8.280 nan 0.000 0.511 17 Q N -1.743 118.136 119.800 0.132 0.000 2.050 17 Q HA -0.246 4.093 4.340 -0.000 0.000 0.202 17 Q C 2.120 178.190 176.000 0.117 0.000 0.980 17 Q CA 1.690 57.540 55.803 0.077 0.000 0.840 17 Q CB -0.612 28.139 28.738 0.022 0.000 0.898 17 Q HN 0.653 nan 8.270 nan 0.000 0.424 18 W N 1.215 122.490 121.300 -0.042 0.000 2.333 18 W HA -0.232 4.428 4.660 0.001 0.000 0.316 18 W C 1.663 178.236 176.519 0.090 0.000 1.215 18 W CA 1.599 58.967 57.345 0.039 0.000 1.278 18 W CB -0.314 29.172 29.460 0.044 0.000 1.154 18 W HN 0.051 nan 8.180 nan 0.000 0.486 19 I N 1.038 121.834 120.570 0.376 0.000 2.194 19 I HA -0.352 3.818 4.170 -0.000 0.000 0.246 19 I C 2.476 178.629 176.117 0.060 0.000 1.093 19 I CA 2.051 63.521 61.300 0.284 0.000 1.355 19 I CB -0.704 37.547 38.000 0.418 0.000 1.046 19 I HN 0.209 nan 8.210 nan 0.000 0.413 20 I N -1.630 118.950 120.570 0.016 0.000 3.419 20 I HA -0.056 4.114 4.170 -0.000 0.000 0.286 20 I C 2.450 178.559 176.117 -0.013 0.000 1.268 20 I CA 0.784 62.063 61.300 -0.035 0.000 1.414 20 I CB -0.299 37.631 38.000 -0.117 0.000 1.074 20 I HN 0.110 nan 8.210 nan 0.000 0.457 21 R N 1.574 122.022 120.500 -0.086 0.000 2.075 21 R HA -0.044 4.295 4.340 -0.000 0.000 0.232 21 R C 1.071 177.257 176.300 -0.190 0.000 1.126 21 R CA 1.899 57.924 56.100 -0.126 0.000 0.963 21 R CB -0.124 30.077 30.300 -0.165 0.000 0.858 21 R HN 0.435 nan 8.270 nan 0.000 0.435 22 N N -0.330 118.135 118.700 -0.391 0.000 2.314 22 N HA -0.061 4.679 4.740 -0.000 0.000 0.200 22 N C 0.518 175.950 175.510 -0.130 0.000 1.135 22 N CA -0.079 52.717 53.050 -0.423 0.000 0.835 22 N CB 0.001 37.874 38.487 -1.023 0.000 0.989 22 N HN 0.341 nan 8.380 nan 0.000 0.478 23 W N 1.573 122.746 121.300 -0.212 0.000 2.342 23 W HA -0.255 4.404 4.660 -0.001 0.000 0.297 23 W C 1.687 178.160 176.519 -0.077 0.000 1.213 23 W CA 1.259 58.536 57.345 -0.113 0.000 1.251 23 W CB 0.175 29.591 29.460 -0.074 0.000 1.136 23 W HN 0.254 nan 8.180 nan 0.000 0.526 24 E N -0.462 119.679 120.200 -0.099 0.000 2.085 24 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 24 E C 2.052 178.491 176.600 -0.269 0.000 0.994 24 E CA 2.271 58.541 56.400 -0.216 0.000 0.801 24 E CB -0.521 29.124 29.700 -0.092 0.000 0.743 24 E HN -0.013 nan 8.360 nan 0.000 0.453 25 T N -1.026 113.416 114.554 -0.187 0.000 3.035 25 T HA 0.037 4.387 4.350 -0.000 0.000 0.259 25 T C 1.577 176.194 174.700 -0.138 0.000 1.078 25 T CA 0.587 62.602 62.100 -0.142 0.000 1.132 25 T CB 0.122 68.937 68.868 -0.089 0.000 0.900 25 T HN 0.033 nan 8.240 nan 0.000 0.480 26 V N 1.574 121.395 119.914 -0.155 0.000 2.379 26 V HA -0.069 4.051 4.120 -0.000 0.000 0.245 26 V C 2.483 178.446 176.094 -0.219 0.000 1.044 26 V CA 1.884 64.153 62.300 -0.050 0.000 1.036 26 V CB -0.382 31.537 31.823 0.161 0.000 0.664 26 V HN 0.454 nan 8.190 nan 0.000 0.453 27 K N 0.498 120.476 120.400 -0.703 0.000 2.063 27 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 27 K C 2.056 178.495 176.600 -0.268 0.000 1.048 27 K CA 2.334 58.145 56.287 -0.793 0.000 0.928 27 K CB -0.371 31.333 32.500 -1.327 0.000 0.713 27 K HN 0.538 nan 8.250 nan 0.000 0.442 28 I N 0.251 120.681 120.570 -0.232 0.000 2.493 28 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 28 I C 2.184 178.278 176.117 -0.039 0.000 1.160 28 I CA 1.459 62.691 61.300 -0.114 0.000 1.445 28 I CB -0.342 37.589 38.000 -0.115 0.000 1.086 28 I HN 0.304 nan 8.210 nan 0.000 0.433 29 Q N -0.640 119.148 119.800 -0.020 0.000 2.331 29 Q HA -0.187 4.153 4.340 -0.000 0.000 0.203 29 Q C 1.978 177.979 176.000 0.002 0.000 0.944 29 Q CA 1.124 56.923 55.803 -0.006 0.000 0.892 29 Q CB -0.514 28.233 28.738 0.016 0.000 0.983 29 Q HN 0.679 nan 8.270 nan 0.000 0.482 30 W N 0.728 121.946 121.300 -0.136 0.000 2.342 30 W HA -0.185 4.474 4.660 -0.000 0.000 0.297 30 W C 1.843 178.295 176.519 -0.111 0.000 1.213 30 W CA 2.113 59.372 57.345 -0.144 0.000 1.251 30 W CB -0.054 29.323 29.460 -0.137 0.000 1.136 30 W HN 0.177 nan 8.180 nan 0.000 0.526 31 S N -0.496 115.234 115.700 0.051 0.000 2.371 31 S HA -0.122 4.348 4.470 -0.000 0.000 0.219 31 S C 1.663 176.194 174.600 -0.114 0.000 1.040 31 S CA 0.839 59.006 58.200 -0.056 0.000 0.958 31 S CB -0.614 62.624 63.200 0.062 0.000 0.860 31 S HN 0.183 nan 8.310 nan 0.000 0.487 32 Q N 1.451 121.206 119.800 -0.075 0.000 2.096 32 Q HA 0.196 4.535 4.340 -0.000 0.000 0.197 32 Q C 0.566 176.510 176.000 -0.092 0.000 0.964 32 Q CA 0.860 56.618 55.803 -0.075 0.000 0.838 32 Q CB -0.364 28.342 28.738 -0.053 0.000 0.906 32 Q HN 0.619 nan 8.270 nan 0.000 0.444 33 N N 0.307 118.943 118.700 -0.107 0.000 2.685 33 N HA 0.120 4.860 4.740 -0.000 0.000 0.252 33 N C -2.378 173.019 175.510 -0.190 0.000 1.261 33 N CA -0.915 52.061 53.050 -0.123 0.000 0.768 33 N CB 1.507 39.949 38.487 -0.075 0.000 1.304 33 N HN -0.187 nan 8.380 nan 0.000 0.536 34 P HA -0.008 nan 4.420 nan 0.000 0.235 34 P C 1.137 177.971 177.300 -0.777 0.000 1.177 34 P CA 0.791 63.520 63.100 -0.619 0.000 0.785 34 P CB 0.190 31.465 31.700 -0.708 0.000 0.885 35 T N -1.809 112.568 114.554 -0.296 0.000 2.788 35 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 35 T C 1.893 176.577 174.700 -0.027 0.000 1.044 35 T CA 1.097 63.167 62.100 -0.049 0.000 1.139 35 T CB -0.892 67.996 68.868 0.034 0.000 0.867 35 T HN 0.063 nan 8.240 nan 0.000 0.454 36 M N 0.165 119.724 119.600 -0.068 0.000 2.506 36 M HA 0.351 4.831 4.480 -0.000 0.000 0.260 36 M C 1.916 178.226 176.300 0.017 0.000 1.104 36 M CA 0.567 55.864 55.300 -0.004 0.000 1.112 36 M CB -0.135 32.459 32.600 -0.009 0.000 1.401 36 M HN 0.198 nan 8.290 nan 0.000 0.473 37 L N -0.408 120.772 121.223 -0.072 0.000 2.109 37 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 37 L C 1.417 178.457 176.870 0.283 0.000 1.086 37 L CA 1.284 56.168 54.840 0.073 0.000 0.760 37 L CB -0.259 41.798 42.059 -0.005 0.000 0.910 37 L HN 0.331 nan 8.230 nan 0.000 0.437 38 Y N -1.149 119.296 120.300 0.242 0.000 2.519 38 Y HA 0.016 4.566 4.550 -0.000 0.000 0.287 38 Y C 1.704 177.736 175.900 0.221 0.000 1.128 38 Y CA 0.019 58.254 58.100 0.225 0.000 1.282 38 Y CB -0.532 38.012 38.460 0.140 0.000 1.027 38 Y HN 0.215 nan 8.280 nan 0.000 0.551 39 N N 0.835 119.711 118.700 0.293 0.000 2.327 39 N HA 0.029 4.768 4.740 -0.000 0.000 0.231 39 N C -0.216 175.381 175.510 0.145 0.000 1.130 39 N CA 0.148 53.314 53.050 0.194 0.000 0.845 39 N CB 0.194 38.759 38.487 0.130 0.000 1.073 39 N HN 0.274 nan 8.380 nan 0.000 0.496 40 K N 0.351 120.861 120.400 0.182 0.000 2.172 40 K HA 0.311 4.630 4.320 -0.000 0.000 0.276 40 K C 1.283 177.851 176.600 -0.053 0.000 1.013 40 K CA -0.327 55.977 56.287 0.030 0.000 0.913 40 K CB 1.450 33.916 32.500 -0.057 0.000 1.055 40 K HN -0.081 nan 8.250 nan 0.000 0.461 41 M N 1.578 121.110 119.600 -0.113 0.000 2.149 41 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 41 M C 0.993 177.149 176.300 -0.240 0.000 1.064 41 M CA 1.754 56.973 55.300 -0.134 0.000 1.102 41 M CB -0.088 32.427 32.600 -0.142 0.000 1.369 41 M HN 0.591 nan 8.290 nan 0.000 0.408 42 E N -0.414 119.504 120.200 -0.471 0.000 2.455 42 E HA -0.148 4.202 4.350 -0.000 0.000 0.202 42 E C 1.050 177.332 176.600 -0.531 0.000 1.045 42 E CA 0.975 56.944 56.400 -0.718 0.000 0.872 42 E CB -0.110 28.702 29.700 -1.480 0.000 0.792 42 E HN 0.432 nan 8.360 nan 0.000 0.542 43 F N -0.256 119.621 119.950 -0.120 0.000 2.720 43 F HA 0.228 4.755 4.527 -0.000 0.000 0.301 43 F C 1.653 177.471 175.800 0.030 0.000 1.103 43 F CA -0.265 57.711 58.000 -0.039 0.000 1.291 43 F CB 0.019 38.997 39.000 -0.037 0.000 1.086 43 F HN -0.031 nan 8.300 nan 0.000 0.592 44 E N 1.077 121.368 120.200 0.152 0.000 2.049 44 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 44 E C -0.548 176.126 176.600 0.124 0.000 1.007 44 E CA 1.728 58.194 56.400 0.111 0.000 0.809 44 E CB -1.400 28.325 29.700 0.041 0.000 0.749 44 E HN 0.229 nan 8.360 nan 0.000 0.450 45 P HA -0.212 nan 4.420 nan 0.000 0.217 45 P C 1.092 178.485 177.300 0.155 0.000 1.151 45 P CA 1.221 64.420 63.100 0.165 0.000 0.849 45 P CB -0.110 31.779 31.700 0.315 0.000 0.787 46 F N -0.247 119.726 119.950 0.037 0.000 2.293 46 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 46 F C 2.349 178.100 175.800 -0.082 0.000 1.089 46 F CA 1.023 58.982 58.000 -0.067 0.000 1.377 46 F CB -0.192 38.715 39.000 -0.154 0.000 1.051 46 F HN -0.212 nan 8.300 nan 0.000 0.511 47 Q N 0.124 120.046 119.800 0.202 0.000 2.224 47 Q HA -0.110 4.230 4.340 -0.000 0.000 0.203 47 Q C 2.296 178.325 176.000 0.049 0.000 0.970 47 Q CA 1.515 57.397 55.803 0.132 0.000 0.865 47 Q CB -0.460 28.350 28.738 0.119 0.000 0.922 47 Q HN 0.288 nan 8.270 nan 0.000 0.445 48 S N -0.069 115.645 115.700 0.024 0.000 2.374 48 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 48 S C 1.315 175.893 174.600 -0.038 0.000 1.037 48 S CA 0.964 59.163 58.200 -0.002 0.000 1.024 48 S CB -0.210 62.990 63.200 0.001 0.000 0.861 48 S HN 0.286 nan 8.310 nan 0.000 0.456 49 L N 0.866 122.020 121.223 -0.116 0.000 2.633 49 L HA 0.144 4.484 4.340 -0.000 0.000 0.235 49 L C 0.487 177.315 176.870 -0.070 0.000 1.163 49 L CA 0.753 55.502 54.840 -0.153 0.000 0.859 49 L CB -0.781 41.067 42.059 -0.351 0.000 0.973 49 L HN 0.103 nan 8.230 nan 0.000 0.451 50 V N 0.648 120.565 119.914 0.006 0.000 2.417 50 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 50 V C -1.997 174.138 176.094 0.067 0.000 1.024 50 V CA -2.197 60.176 62.300 0.122 0.000 0.861 50 V CB 1.805 33.809 31.823 0.300 0.000 0.985 50 V HN -0.015 nan 8.190 nan 0.000 0.436 51 P HA -0.043 nan 4.420 nan 0.000 0.263 51 P C 0.411 177.698 177.300 -0.022 0.000 1.168 51 P CA 0.434 63.535 63.100 0.003 0.000 0.759 51 P CB 0.355 32.047 31.700 -0.013 0.000 0.782 52 K N 2.820 123.210 120.400 -0.015 0.000 2.442 52 K HA -0.123 4.197 4.320 -0.000 0.000 0.198 52 K C 1.571 178.148 176.600 -0.038 0.000 1.042 52 K CA 1.041 57.318 56.287 -0.017 0.000 0.958 52 K CB -0.152 32.345 32.500 -0.006 0.000 0.766 52 K HN 0.490 nan 8.250 nan 0.000 0.474 53 A N 1.343 124.129 122.820 -0.056 0.000 1.826 53 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 53 A C 1.983 179.497 177.584 -0.117 0.000 1.212 53 A CA 1.461 53.458 52.037 -0.066 0.000 0.605 53 A CB -0.480 18.487 19.000 -0.056 0.000 0.861 53 A HN 0.374 nan 8.150 nan 0.000 0.447 54 I N -3.628 116.806 120.570 -0.227 0.000 2.480 54 I HA -0.009 4.161 4.170 -0.000 0.000 0.251 54 I C 2.136 177.913 176.117 -0.567 0.000 1.124 54 I CA 0.901 61.940 61.300 -0.435 0.000 1.444 54 I CB -0.547 37.035 38.000 -0.698 0.000 1.098 54 I HN 0.325 nan 8.210 nan 0.000 0.428 55 R N 1.584 121.826 120.500 -0.430 0.000 2.327 55 R HA -0.332 4.008 4.340 -0.000 0.000 0.206 55 R C 2.010 178.295 176.300 -0.025 0.000 1.056 55 R CA 3.062 59.093 56.100 -0.114 0.000 0.564 55 R CB -1.606 28.677 30.300 -0.029 0.000 0.839 55 R HN 0.569 nan 8.270 nan 0.000 0.299 56 G N -1.361 107.425 108.800 -0.024 0.000 2.623 56 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.214 56 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.214 56 G C 1.223 176.164 174.900 0.068 0.000 1.138 56 G CA 0.520 45.640 45.100 0.032 0.000 0.794 56 G HN 0.405 nan 8.290 nan 0.000 0.535 57 Q N -0.039 119.794 119.800 0.055 0.000 2.049 57 Q HA 0.063 4.403 4.340 -0.000 0.000 0.198 57 Q C 2.073 178.275 176.000 0.336 0.000 0.971 57 Q CA 0.999 56.908 55.803 0.177 0.000 0.833 57 Q CB -0.516 28.331 28.738 0.182 0.000 0.896 57 Q HN 0.704 nan 8.270 nan 0.000 0.434 58 Y N -0.082 120.226 120.300 0.014 0.000 2.040 58 Y HA -0.339 4.210 4.550 -0.000 0.000 0.275 58 Y C 2.726 178.657 175.900 0.052 0.000 1.171 58 Y CA 0.881 58.950 58.100 -0.053 0.000 1.123 58 Y CB -0.393 37.987 38.460 -0.132 0.000 0.963 58 Y HN 0.230 nan 8.280 nan 0.000 0.493 59 S N 0.187 115.997 115.700 0.182 0.000 2.400 59 S HA -0.175 4.295 4.470 -0.000 0.000 0.232 59 S C 2.097 176.697 174.600 -0.000 0.000 1.025 59 S CA 1.426 59.636 58.200 0.016 0.000 0.993 59 S CB -0.811 62.390 63.200 0.003 0.000 0.808 59 S HN 0.559 nan 8.310 nan 0.000 0.478 60 G N 0.061 108.930 108.800 0.115 0.000 2.404 60 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.215 60 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.215 60 G C 1.214 176.226 174.900 0.188 0.000 1.174 60 G CA 0.734 45.912 45.100 0.130 0.000 0.780 60 G HN 0.548 nan 8.290 nan 0.000 0.537 61 F N 1.299 121.337 119.950 0.146 0.000 2.095 61 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 61 F C 2.656 178.465 175.800 0.016 0.000 1.104 61 F CA 1.384 59.488 58.000 0.174 0.000 1.232 61 F CB -0.415 38.830 39.000 0.409 0.000 0.987 61 F HN 0.018 nan 8.300 nan 0.000 0.475 62 V N 0.204 120.089 119.914 -0.048 0.000 2.346 62 V HA -0.184 3.935 4.120 -0.000 0.000 0.244 62 V C 2.486 178.248 176.094 -0.554 0.000 1.037 62 V CA 1.759 63.786 62.300 -0.456 0.000 1.029 62 V CB -0.551 30.950 31.823 -0.537 0.000 0.663 62 V HN 0.189 nan 8.190 nan 0.000 0.454 63 R N -0.231 120.067 120.500 -0.335 0.000 2.133 63 R HA -0.192 4.147 4.340 -0.000 0.000 0.247 63 R C 2.348 178.641 176.300 -0.011 0.000 1.151 63 R CA 2.114 58.130 56.100 -0.140 0.000 0.971 63 R CB -0.601 29.638 30.300 -0.102 0.000 0.866 63 R HN 0.495 nan 8.270 nan 0.000 0.447 64 T N 0.908 115.426 114.554 -0.060 0.000 2.770 64 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 64 T C 1.561 176.226 174.700 -0.059 0.000 1.039 64 T CA 0.746 62.826 62.100 -0.033 0.000 1.142 64 T CB -0.112 68.744 68.868 -0.021 0.000 0.868 64 T HN 0.009 nan 8.240 nan 0.000 0.435 65 L N 0.402 121.499 121.223 -0.211 0.000 2.261 65 L HA -0.006 4.334 4.340 -0.000 0.000 0.216 65 L C 1.799 178.755 176.870 0.144 0.000 1.114 65 L CA 1.477 56.212 54.840 -0.175 0.000 0.777 65 L CB -0.854 40.960 42.059 -0.408 0.000 0.910 65 L HN 0.221 nan 8.230 nan 0.000 0.440 66 F N -1.349 118.646 119.950 0.075 0.000 2.317 66 F HA -0.003 4.524 4.527 0.000 0.000 0.290 66 F C 2.552 178.405 175.800 0.088 0.000 1.075 66 F CA 0.581 58.729 58.000 0.247 0.000 1.380 66 F CB -0.841 38.339 39.000 0.300 0.000 1.093 66 F HN 0.093 nan 8.300 nan 0.000 0.524 67 Q N 0.693 120.605 119.800 0.188 0.000 2.135 67 Q HA -0.197 4.142 4.340 -0.000 0.000 0.204 67 Q C 2.065 178.115 176.000 0.083 0.000 0.981 67 Q CA 1.697 57.533 55.803 0.055 0.000 0.856 67 Q CB -0.282 28.477 28.738 0.036 0.000 0.902 67 Q HN 0.444 nan 8.270 nan 0.000 0.425 68 Q N -0.656 119.209 119.800 0.108 0.000 2.020 68 Q HA -0.194 4.145 4.340 -0.000 0.000 0.202 68 Q C 2.118 178.204 176.000 0.145 0.000 0.982 68 Q CA 1.731 57.592 55.803 0.097 0.000 0.838 68 Q CB -0.252 28.530 28.738 0.072 0.000 0.899 68 Q HN 0.480 nan 8.270 nan 0.000 0.423 69 M N 0.344 120.081 119.600 0.228 0.000 2.195 69 M HA -0.234 4.246 4.480 -0.000 0.000 0.260 69 M C 1.943 178.444 176.300 0.335 0.000 1.066 69 M CA 1.531 57.009 55.300 0.298 0.000 1.089 69 M CB 0.093 32.943 32.600 0.416 0.000 1.377 69 M HN 0.044 nan 8.290 nan 0.000 0.411 70 R N -0.162 120.496 120.500 0.264 0.000 2.062 70 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 70 R C 1.672 178.035 176.300 0.105 0.000 1.128 70 R CA 1.703 57.894 56.100 0.152 0.000 0.960 70 R CB -0.422 29.839 30.300 -0.066 0.000 0.855 70 R HN 0.390 nan 8.270 nan 0.000 0.432 71 D N 0.034 120.479 120.400 0.075 0.000 2.144 71 D HA -0.078 4.561 4.640 -0.000 0.000 0.199 71 D C 0.420 176.759 176.300 0.065 0.000 0.984 71 D CA 0.903 54.935 54.000 0.054 0.000 0.834 71 D CB 0.154 40.977 40.800 0.038 0.000 0.955 71 D HN -0.039 nan 8.370 nan 0.000 0.465 72 V N 2.834 122.801 119.914 0.088 0.000 2.125 72 V HA 0.112 4.231 4.120 -0.000 0.000 0.263 72 V C 0.379 176.533 176.094 0.101 0.000 1.365 72 V CA -0.343 62.005 62.300 0.080 0.000 1.276 72 V CB -0.427 31.442 31.823 0.077 0.000 1.350 72 V HN 0.066 nan 8.190 nan 0.000 0.487 73 L N 2.610 123.886 121.223 0.088 0.000 2.506 73 L HA 0.372 4.712 4.340 -0.000 0.000 0.281 73 L C 1.496 178.417 176.870 0.086 0.000 1.228 73 L CA 1.092 55.988 54.840 0.095 0.000 0.850 73 L CB -0.182 41.916 42.059 0.064 0.000 1.110 73 L HN 0.687 nan 8.230 nan 0.000 0.496 74 G N 1.123 109.982 108.800 0.099 0.000 2.201 74 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.212 74 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.212 74 G C 0.600 175.568 174.900 0.112 0.000 0.994 74 G CA 0.278 45.431 45.100 0.090 0.000 0.644 74 G HN 0.754 nan 8.290 nan 0.000 0.508 75 T N -1.935 112.707 114.554 0.146 0.000 3.084 75 T HA 0.531 4.881 4.350 -0.000 0.000 0.270 75 T C 0.636 175.429 174.700 0.155 0.000 1.008 75 T CA -0.124 62.054 62.100 0.130 0.000 0.900 75 T CB 0.132 69.064 68.868 0.106 0.000 1.084 75 T HN 0.609 nan 8.240 nan 0.000 0.538 76 F N 3.230 123.208 119.950 0.047 0.000 2.608 76 F HA 0.331 4.858 4.527 -0.000 0.000 0.380 76 F C 0.131 175.931 175.800 0.000 0.000 1.083 76 F CA 0.185 58.196 58.000 0.019 0.000 1.266 76 F CB 0.422 39.430 39.000 0.012 0.000 1.076 76 F HN 0.088 nan 8.300 nan 0.000 0.574 77 D N 4.912 124.966 120.400 -0.576 0.000 2.473 77 D HA 0.153 4.793 4.640 -0.000 0.000 0.253 77 D C 0.418 176.345 176.300 -0.621 0.000 1.233 77 D CA -0.226 53.537 54.000 -0.395 0.000 0.908 77 D CB 1.888 42.553 40.800 -0.226 0.000 1.170 77 D HN 0.607 nan 8.370 nan 0.000 0.558 78 T N 1.726 116.034 114.554 -0.410 0.000 2.732 78 T HA -0.039 4.311 4.350 -0.000 0.000 0.261 78 T C 1.881 176.286 174.700 -0.492 0.000 1.040 78 T CA 1.519 63.407 62.100 -0.354 0.000 1.145 78 T CB 0.043 68.862 68.868 -0.080 0.000 0.866 78 T HN 0.536 nan 8.240 nan 0.000 0.427 79 A N 1.291 123.827 122.820 -0.472 0.000 1.917 79 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 79 A C 2.224 179.605 177.584 -0.338 0.000 1.182 79 A CA 2.244 53.997 52.037 -0.473 0.000 0.633 79 A CB -0.821 17.829 19.000 -0.583 0.000 0.819 79 A HN 0.481 nan 8.150 nan 0.000 0.448 80 Q N -0.722 118.907 119.800 -0.284 0.000 2.224 80 Q HA -0.044 4.295 4.340 -0.000 0.000 0.203 80 Q C 1.737 177.657 176.000 -0.133 0.000 0.970 80 Q CA 1.339 57.023 55.803 -0.198 0.000 0.865 80 Q CB -0.224 28.440 28.738 -0.123 0.000 0.922 80 Q HN 0.626 nan 8.270 nan 0.000 0.445 81 I N -0.375 120.047 120.570 -0.247 0.000 2.333 81 I HA -0.162 4.008 4.170 -0.000 0.000 0.246 81 I C 1.750 177.816 176.117 -0.084 0.000 1.106 81 I CA 0.922 62.108 61.300 -0.191 0.000 1.411 81 I CB -0.236 37.352 38.000 -0.687 0.000 1.082 81 I HN 0.311 nan 8.210 nan 0.000 0.420 82 I N 1.033 121.457 120.570 -0.243 0.000 2.113 82 I HA -0.369 3.801 4.170 -0.000 0.000 0.238 82 I C 2.549 178.667 176.117 0.002 0.000 1.070 82 I CA 1.498 62.717 61.300 -0.135 0.000 1.332 82 I CB -0.527 37.277 38.000 -0.326 0.000 1.044 82 I HN 0.167 nan 8.210 nan 0.000 0.402 83 K N 1.024 121.235 120.400 -0.314 0.000 2.107 83 K HA -0.222 4.098 4.320 -0.000 0.000 0.211 83 K C 1.866 178.358 176.600 -0.181 0.000 1.049 83 K CA 1.738 57.568 56.287 -0.762 0.000 0.927 83 K CB -0.085 31.657 32.500 -1.263 0.000 0.714 83 K HN 0.341 nan 8.250 nan 0.000 0.452 84 L N 0.031 121.231 121.223 -0.040 0.000 2.556 84 L HA 0.010 4.350 4.340 -0.000 0.000 0.226 84 L C 1.991 178.889 176.870 0.046 0.000 1.089 84 L CA -0.322 54.524 54.840 0.010 0.000 0.864 84 L CB -0.176 41.798 42.059 -0.141 0.000 1.067 84 L HN 0.163 nan 8.230 nan 0.000 0.477 85 L N 1.966 123.280 121.223 0.152 0.000 2.021 85 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 85 L C -0.409 176.174 176.870 -0.478 0.000 1.074 85 L CA 2.421 57.316 54.840 0.090 0.000 0.760 85 L CB -1.609 40.518 42.059 0.114 0.000 0.889 85 L HN 0.071 nan 8.230 nan 0.000 0.433 86 P HA -0.213 nan 4.420 nan 0.000 0.215 86 P C 1.658 178.429 177.300 -0.882 0.000 1.157 86 P CA 1.707 64.017 63.100 -1.317 0.000 0.874 86 P CB -0.266 29.974 31.700 -2.433 0.000 0.790 87 F N -0.906 118.733 119.950 -0.518 0.000 2.529 87 F HA -0.067 4.459 4.527 -0.000 0.000 0.297 87 F C 2.073 177.678 175.800 -0.324 0.000 1.114 87 F CA 0.733 58.514 58.000 -0.366 0.000 1.467 87 F CB -0.872 37.745 39.000 -0.637 0.000 1.096 87 F HN -0.069 nan 8.300 nan 0.000 0.586 88 A N -0.481 122.188 122.820 -0.250 0.000 2.308 88 A HA 0.493 4.813 4.320 -0.000 0.000 0.217 88 A C 2.075 179.520 177.584 -0.231 0.000 1.216 88 A CA 0.680 52.494 52.037 -0.371 0.000 0.864 88 A CB -0.597 17.961 19.000 -0.737 0.000 0.902 88 A HN 0.242 nan 8.150 nan 0.000 0.499 89 A N 0.519 123.272 122.820 -0.112 0.000 1.874 89 A HA 0.498 4.818 4.320 -0.000 0.000 0.214 89 A C 1.635 179.256 177.584 0.061 0.000 1.189 89 A CA 0.801 52.862 52.037 0.039 0.000 0.615 89 A CB -1.043 17.995 19.000 0.063 0.000 0.830 89 A HN 1.187 nan 8.150 nan 0.000 0.443 90 A N 1.188 124.035 122.820 0.045 0.000 2.609 90 A HA 0.379 4.699 4.320 -0.000 0.000 0.232 90 A C -2.163 175.449 177.584 0.046 0.000 1.041 90 A CA -0.301 51.769 52.037 0.056 0.000 0.753 90 A CB -0.559 18.481 19.000 0.067 0.000 0.966 90 A HN 0.376 nan 8.150 nan 0.000 0.510 91 P HA 0.297 nan 4.420 nan 0.000 0.275 91 P C -2.637 174.690 177.300 0.045 0.000 1.227 91 P CA -1.386 61.745 63.100 0.052 0.000 0.781 91 P CB 0.192 31.923 31.700 0.052 0.000 0.906 92 P HA 0.277 nan 4.420 nan 0.000 0.272 92 P C -0.573 176.762 177.300 0.058 0.000 1.254 92 P CA 0.042 63.173 63.100 0.051 0.000 0.795 92 P CB 0.553 32.282 31.700 0.049 0.000 1.022 93 K N -0.331 120.114 120.400 0.075 0.000 2.580 93 K HA 0.113 4.432 4.320 -0.000 0.000 0.258 93 K C -0.722 175.933 176.600 0.091 0.000 0.936 93 K CA -0.732 55.598 56.287 0.071 0.000 0.852 93 K CB 1.833 34.369 32.500 0.061 0.000 1.329 93 K HN 0.465 nan 8.250 nan 0.000 0.430 94 Q N 1.485 121.329 119.800 0.072 0.000 2.286 94 Q HA 0.217 4.556 4.340 -0.000 0.000 0.290 94 Q C -0.397 175.650 176.000 0.078 0.000 1.049 94 Q CA 0.265 56.113 55.803 0.075 0.000 0.923 94 Q CB 1.284 30.054 28.738 0.052 0.000 1.183 94 Q HN 0.415 nan 8.270 nan 0.000 0.383 95 S N 1.008 116.763 115.700 0.092 0.000 2.607 95 S HA 0.450 4.919 4.470 -0.000 0.000 0.273 95 S C -0.342 174.268 174.600 0.016 0.000 1.148 95 S CA -0.894 57.335 58.200 0.049 0.000 0.833 95 S CB 1.894 65.138 63.200 0.075 0.000 1.130 95 S HN 0.864 nan 8.310 nan 0.000 0.470 96 R N 2.245 122.710 120.500 -0.058 0.000 2.535 96 R HA 0.375 4.714 4.340 -0.000 0.000 0.323 96 R C 0.150 176.364 176.300 -0.144 0.000 0.979 96 R CA -0.311 55.758 56.100 -0.051 0.000 1.120 96 R CB -0.004 30.281 30.300 -0.026 0.000 1.306 96 R HN 0.651 nan 8.270 nan 0.000 0.540 97 M N 1.800 121.209 119.600 -0.318 0.000 2.241 97 M HA 0.126 4.606 4.480 -0.000 0.000 0.335 97 M C -0.463 175.437 176.300 -0.666 0.000 1.122 97 M CA 0.231 55.209 55.300 -0.535 0.000 1.164 97 M CB 1.257 33.346 32.600 -0.851 0.000 1.459 97 M HN 0.015 nan 8.290 nan 0.000 0.461 98 Q N 4.553 124.016 119.800 -0.561 0.000 2.509 98 Q HA 0.271 4.611 4.340 -0.000 0.000 0.236 98 Q C -1.486 174.136 176.000 -0.631 0.000 1.073 98 Q CA -0.121 55.382 55.803 -0.501 0.000 0.867 98 Q CB 0.109 28.743 28.738 -0.174 0.000 1.181 98 Q HN 0.609 nan 8.270 nan 0.000 0.526 99 F N 0.629 120.039 119.950 -0.901 0.000 2.538 99 F HA -0.016 4.511 4.527 -0.000 0.000 0.371 99 F C 1.501 176.947 175.800 -0.589 0.000 1.087 99 F CA 0.356 57.892 58.000 -0.773 0.000 1.250 99 F CB 0.764 39.111 39.000 -1.087 0.000 1.110 99 F HN 0.389 nan 8.300 nan 0.000 0.570 100 S N 0.669 116.224 115.700 -0.242 0.000 2.517 100 S HA 0.133 4.602 4.470 -0.000 0.000 0.214 100 S C 0.119 174.518 174.600 -0.336 0.000 0.991 100 S CA -0.027 58.045 58.200 -0.214 0.000 0.906 100 S CB 0.183 63.300 63.200 -0.139 0.000 0.789 100 S HN 0.526 nan 8.310 nan 0.000 0.513 101 S N 0.130 115.508 115.700 -0.536 0.000 2.638 101 S HA 0.741 5.211 4.470 -0.000 0.000 0.274 101 S C -1.566 172.333 174.600 -1.168 0.000 1.157 101 S CA -0.681 57.154 58.200 -0.608 0.000 0.826 101 S CB 1.240 64.284 63.200 -0.260 0.000 1.139 101 S HN 0.207 nan 8.310 nan 0.000 0.474 102 F N 1.098 120.748 119.950 -0.499 0.000 2.556 102 F HA 0.498 5.025 4.527 -0.000 0.000 0.314 102 F C 0.561 176.267 175.800 -0.158 0.000 1.106 102 F CA -0.730 56.821 58.000 -0.749 0.000 0.911 102 F CB 1.903 40.016 39.000 -1.479 0.000 1.190 102 F HN 0.514 nan 8.300 nan 0.000 0.448 103 T N 0.607 115.320 114.554 0.264 0.000 2.744 103 T HA 0.595 4.944 4.350 -0.000 0.000 0.291 103 T C -0.587 174.288 174.700 0.293 0.000 0.957 103 T CA -0.714 61.526 62.100 0.233 0.000 1.002 103 T CB 0.648 69.615 68.868 0.165 0.000 0.919 103 T HN 0.627 nan 8.240 nan 0.000 0.468 104 V N 2.187 122.235 119.914 0.222 0.000 2.364 104 V HA 0.494 4.614 4.120 -0.000 0.000 0.272 104 V C -0.022 176.102 176.094 0.050 0.000 1.036 104 V CA -1.268 61.098 62.300 0.109 0.000 0.880 104 V CB 0.259 32.110 31.823 0.047 0.000 0.991 104 V HN 0.814 nan 8.190 nan 0.000 0.460 105 N N 4.114 122.827 118.700 0.021 0.000 2.416 105 N HA 0.198 4.937 4.740 -0.000 0.000 0.271 105 N C 0.652 176.152 175.510 -0.016 0.000 1.245 105 N CA 0.074 53.127 53.050 0.006 0.000 0.940 105 N CB 1.689 40.178 38.487 0.004 0.000 1.175 105 N HN 0.680 nan 8.380 nan 0.000 0.483 106 V N 3.476 123.389 119.914 -0.001 0.000 2.695 106 V HA 0.019 4.138 4.120 -0.000 0.000 0.230 106 V C 2.123 178.218 176.094 0.002 0.000 1.110 106 V CA 0.716 63.014 62.300 -0.002 0.000 1.159 106 V CB -0.018 31.812 31.823 0.012 0.000 0.875 106 V HN 0.629 nan 8.190 nan 0.000 0.502 107 R N 0.841 121.346 120.500 0.008 0.000 2.195 107 R HA 0.310 4.649 4.340 -0.000 0.000 0.197 107 R C 1.336 177.641 176.300 0.007 0.000 0.990 107 R CA 1.488 57.593 56.100 0.008 0.000 1.048 107 R CB 0.321 30.628 30.300 0.010 0.000 0.997 107 R HN 0.594 nan 8.270 nan 0.000 0.502 108 G N -0.910 107.895 108.800 0.009 0.000 4.226 108 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.220 108 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.220 108 G C 0.534 175.440 174.900 0.011 0.000 0.817 108 G CA 0.182 45.287 45.100 0.008 0.000 0.879 108 G HN 0.292 nan 8.290 nan 0.000 0.669 109 S N -1.116 114.593 115.700 0.014 0.000 3.265 109 S HA 0.546 5.016 4.470 -0.000 0.000 0.259 109 S C 1.094 175.710 174.600 0.026 0.000 1.089 109 S CA 1.418 59.629 58.200 0.019 0.000 0.811 109 S CB 0.789 64.000 63.200 0.017 0.000 0.858 109 S HN 2.042 nan 8.310 nan 0.000 0.452 110 G N 1.472 110.288 108.800 0.026 0.000 2.760 110 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.246 110 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.246 110 G C -0.694 174.234 174.900 0.048 0.000 1.359 110 G CA -0.129 44.991 45.100 0.034 0.000 0.861 110 G HN 0.313 nan 8.290 nan 0.000 0.541 111 M N -0.015 119.624 119.600 0.064 0.000 2.821 111 M HA 0.711 5.190 4.480 -0.000 0.000 0.304 111 M C 0.506 176.866 176.300 0.101 0.000 1.233 111 M CA -0.770 54.576 55.300 0.075 0.000 0.851 111 M CB 2.070 34.718 32.600 0.080 0.000 1.723 111 M HN 0.808 nan 8.290 nan 0.000 0.493 112 R N 1.592 122.147 120.500 0.091 0.000 2.439 112 R HA 0.541 4.881 4.340 -0.000 0.000 0.310 112 R C -1.690 174.673 176.300 0.104 0.000 0.955 112 R CA -0.409 55.742 56.100 0.086 0.000 0.853 112 R CB 0.616 30.936 30.300 0.033 0.000 1.171 112 R HN 0.722 nan 8.270 nan 0.000 0.449 113 I N 5.715 126.375 120.570 0.150 0.000 2.337 113 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 113 I C 0.648 176.797 176.117 0.054 0.000 1.046 113 I CA -0.670 60.723 61.300 0.156 0.000 1.324 113 I CB 0.836 39.004 38.000 0.280 0.000 1.409 113 I HN 0.531 nan 8.210 nan 0.000 0.494 114 L N 6.114 127.351 121.223 0.023 0.000 2.456 114 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 114 L C 1.475 178.338 176.870 -0.011 0.000 1.189 114 L CA -0.202 54.621 54.840 -0.027 0.000 0.846 114 L CB 1.022 43.076 42.059 -0.009 0.000 1.111 114 L HN 0.435 nan 8.230 nan 0.000 0.475 115 V N 1.537 121.433 119.914 -0.031 0.000 2.515 115 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 115 V C 1.084 177.186 176.094 0.014 0.000 1.058 115 V CA 1.364 63.693 62.300 0.049 0.000 1.064 115 V CB -0.565 31.306 31.823 0.081 0.000 0.675 115 V HN 0.731 nan 8.190 nan 0.000 0.461 116 R N -0.378 120.122 120.500 -0.000 0.000 2.371 116 R HA 0.523 4.863 4.340 -0.000 0.000 0.312 116 R C 0.249 176.555 176.300 0.010 0.000 0.980 116 R CA 0.620 56.723 56.100 0.004 0.000 0.867 116 R CB 0.778 31.082 30.300 0.005 0.000 1.163 116 R HN 0.373 nan 8.270 nan 0.000 0.492 117 G N 2.716 111.528 108.800 0.021 0.000 2.527 117 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.227 117 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.227 117 G C -0.951 173.992 174.900 0.072 0.000 1.291 117 G CA -0.306 44.824 45.100 0.050 0.000 0.904 117 G HN 0.651 nan 8.290 nan 0.000 0.577 118 N N -0.677 118.071 118.700 0.080 0.000 2.432 118 N HA 0.702 5.442 4.740 -0.000 0.000 0.292 118 N C -0.675 174.889 175.510 0.089 0.000 1.193 118 N CA 0.131 53.249 53.050 0.113 0.000 0.878 118 N CB 1.984 40.536 38.487 0.109 0.000 1.252 118 N HN 0.743 nan 8.380 nan 0.000 0.520 119 S N -0.305 115.464 115.700 0.115 0.000 2.550 119 S HA 0.395 4.865 4.470 -0.000 0.000 0.270 119 S C -2.270 172.386 174.600 0.094 0.000 1.145 119 S CA -1.474 56.787 58.200 0.102 0.000 0.852 119 S CB 1.504 64.781 63.200 0.129 0.000 1.119 119 S HN 0.341 nan 8.310 nan 0.000 0.465 120 P HA -0.048 nan 4.420 nan 0.000 0.218 120 P C 1.391 178.733 177.300 0.070 0.000 1.149 120 P CA 1.056 64.187 63.100 0.052 0.000 0.817 120 P CB -0.217 31.509 31.700 0.043 0.000 0.785 121 V N -2.022 117.962 119.914 0.116 0.000 2.913 121 V HA -0.045 4.075 4.120 -0.000 0.000 0.260 121 V C 1.074 177.295 176.094 0.211 0.000 1.098 121 V CA 1.183 63.585 62.300 0.170 0.000 1.121 121 V CB -1.291 30.662 31.823 0.215 0.000 0.714 121 V HN 0.026 nan 8.190 nan 0.000 0.487 122 F N 0.853 120.797 119.950 -0.010 0.000 3.240 122 F HA 0.456 4.983 4.527 -0.000 0.000 0.370 122 F C -0.822 174.942 175.800 -0.062 0.000 1.271 122 F CA -0.819 57.116 58.000 -0.109 0.000 1.224 122 F CB 0.980 39.871 39.000 -0.182 0.000 1.624 122 F HN -0.035 nan 8.300 nan 0.000 0.658 123 N N 5.096 123.639 118.700 -0.262 0.000 2.540 123 N HA 0.288 5.028 4.740 -0.000 0.000 0.275 123 N C -2.014 173.424 175.510 -0.120 0.000 1.053 123 N CA -0.388 52.610 53.050 -0.087 0.000 0.876 123 N CB 0.938 39.388 38.487 -0.061 0.000 1.284 123 N HN 0.608 nan 8.380 nan 0.000 0.518 124 Y N 3.536 123.748 120.300 -0.147 0.000 2.341 124 Y HA 0.436 4.985 4.550 -0.001 0.000 0.337 124 Y C -0.604 175.258 175.900 -0.064 0.000 1.014 124 Y CA -0.956 57.067 58.100 -0.129 0.000 1.111 124 Y CB 0.685 39.125 38.460 -0.033 0.000 1.194 124 Y HN 0.582 nan 8.280 nan 0.000 0.462 125 N N 3.365 121.716 118.700 -0.582 0.000 2.404 125 N HA 0.223 4.963 4.740 -0.000 0.000 0.297 125 N C -0.385 174.613 175.510 -0.854 0.000 1.163 125 N CA -0.844 51.883 53.050 -0.538 0.000 0.864 125 N CB 1.889 40.213 38.487 -0.272 0.000 1.247 125 N HN 0.694 nan 8.380 nan 0.000 0.510 126 K N -0.427 119.696 120.400 -0.461 0.000 2.244 126 K HA 0.376 4.696 4.320 -0.000 0.000 0.200 126 K C 1.438 177.934 176.600 -0.174 0.000 1.052 126 K CA 0.756 56.851 56.287 -0.320 0.000 0.980 126 K CB -0.430 32.025 32.500 -0.075 0.000 0.838 126 K HN 0.407 nan 8.250 nan 0.000 0.481 127 A N 0.827 123.566 122.820 -0.135 0.000 1.930 127 A HA 0.113 4.432 4.320 -0.000 0.000 0.215 127 A C 0.866 178.394 177.584 -0.094 0.000 1.176 127 A CA 0.953 52.941 52.037 -0.082 0.000 0.632 127 A CB -0.618 18.348 19.000 -0.057 0.000 0.819 127 A HN 0.325 nan 8.150 nan 0.000 0.445 128 T N 0.297 114.771 114.554 -0.134 0.000 2.806 128 T HA 0.321 4.670 4.350 -0.000 0.000 0.290 128 T C 0.465 175.042 174.700 -0.204 0.000 0.966 128 T CA -0.122 61.898 62.100 -0.132 0.000 1.060 128 T CB 1.431 70.224 68.868 -0.125 0.000 0.927 128 T HN 0.177 nan 8.240 nan 0.000 0.485 129 K N 2.258 122.582 120.400 -0.127 0.000 2.551 129 K HA 0.148 4.467 4.320 -0.000 0.000 0.204 129 K C 0.508 177.094 176.600 -0.024 0.000 1.033 129 K CA -0.027 56.206 56.287 -0.090 0.000 1.187 129 K CB 0.118 32.643 32.500 0.042 0.000 0.900 129 K HN 0.219 nan 8.250 nan 0.000 0.499 130 R N 1.228 121.643 120.500 -0.142 0.000 2.229 130 R HA 0.176 4.516 4.340 -0.000 0.000 0.328 130 R C -0.957 175.317 176.300 -0.043 0.000 1.009 130 R CA -0.841 55.220 56.100 -0.065 0.000 0.864 130 R CB 0.711 30.958 30.300 -0.089 0.000 1.085 130 R HN 0.091 nan 8.270 nan 0.000 0.453 131 L N 3.324 124.538 121.223 -0.015 0.000 2.349 131 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 131 L C -0.657 176.105 176.870 -0.181 0.000 1.115 131 L CA 0.510 55.267 54.840 -0.139 0.000 0.820 131 L CB 1.542 43.431 42.059 -0.284 0.000 1.135 131 L HN 0.561 nan 8.230 nan 0.000 0.445 132 T N 4.832 119.245 114.554 -0.235 0.000 2.906 132 T HA 0.471 4.821 4.350 -0.000 0.000 0.302 132 T C 0.389 174.967 174.700 -0.204 0.000 1.002 132 T CA -0.308 61.689 62.100 -0.172 0.000 0.988 132 T CB 1.003 69.805 68.868 -0.110 0.000 0.972 132 T HN 0.597 nan 8.240 nan 0.000 0.447 133 V N 1.467 121.292 119.914 -0.148 0.000 4.519 133 V HA 0.367 4.487 4.120 -0.000 0.000 0.264 133 V C 0.618 176.707 176.094 -0.009 0.000 0.975 133 V CA -0.687 61.578 62.300 -0.058 0.000 0.704 133 V CB -0.399 31.448 31.823 0.040 0.000 1.119 133 V HN 0.584 nan 8.190 nan 0.000 0.345 134 L N 2.166 123.408 121.223 0.032 0.000 2.921 134 L HA 0.168 4.508 4.340 -0.000 0.000 0.299 134 L C 1.913 178.788 176.870 0.008 0.000 1.120 134 L CA 1.555 56.411 54.840 0.027 0.000 1.158 134 L CB -1.546 40.535 42.059 0.037 0.000 1.518 134 L HN 1.169 nan 8.230 nan 0.000 0.433 135 G N 2.013 110.812 108.800 -0.003 0.000 2.335 135 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.264 135 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.264 135 G C 1.001 175.890 174.900 -0.018 0.000 0.990 135 G CA 0.703 45.796 45.100 -0.011 0.000 0.647 135 G HN 0.472 nan 8.290 nan 0.000 0.561 136 K N 1.086 121.477 120.400 -0.015 0.000 2.174 136 K HA 0.284 4.604 4.320 -0.000 0.000 0.275 136 K C -0.666 175.915 176.600 -0.032 0.000 1.015 136 K CA -0.574 55.704 56.287 -0.015 0.000 0.933 136 K CB 0.860 33.358 32.500 -0.003 0.000 1.025 136 K HN 0.092 nan 8.250 nan 0.000 0.463 137 D N 1.302 121.684 120.400 -0.030 0.000 2.339 137 D HA 0.134 4.774 4.640 -0.000 0.000 0.256 137 D C 0.334 176.612 176.300 -0.036 0.000 1.214 137 D CA 0.223 54.199 54.000 -0.040 0.000 0.877 137 D CB 0.968 41.750 40.800 -0.031 0.000 1.111 137 D HN 0.510 nan 8.370 nan 0.000 0.478 138 A N 2.557 125.343 122.820 -0.056 0.000 2.348 138 A HA 0.608 4.927 4.320 -0.000 0.000 0.224 138 A C 1.061 178.625 177.584 -0.034 0.000 1.227 138 A CA 0.672 52.686 52.037 -0.039 0.000 0.885 138 A CB -0.144 18.824 19.000 -0.054 0.000 0.933 138 A HN 0.737 nan 8.150 nan 0.000 0.506 139 G N -1.442 107.334 108.800 -0.040 0.000 2.297 139 G HA2 0.393 4.353 3.960 -0.000 0.000 0.209 139 G HA3 0.393 4.353 3.960 -0.000 0.000 0.209 139 G C -0.220 174.659 174.900 -0.035 0.000 1.267 139 G CA 0.224 45.306 45.100 -0.030 0.000 1.127 139 G HN 1.702 nan 8.290 nan 0.000 0.498 140 T N -1.074 113.463 114.554 -0.028 0.000 2.982 140 T HA 0.633 4.983 4.350 -0.000 0.000 0.321 140 T C -0.526 174.167 174.700 -0.013 0.000 1.229 140 T CA -0.470 61.626 62.100 -0.006 0.000 1.044 140 T CB 1.254 70.123 68.868 0.002 0.000 1.184 140 T HN 1.045 nan 8.240 nan 0.000 0.477 141 L N 3.315 124.547 121.223 0.015 0.000 2.379 141 L HA 0.711 5.050 4.340 -0.000 0.000 0.269 141 L C 0.575 177.457 176.870 0.021 0.000 1.084 141 L CA -1.023 53.781 54.840 -0.061 0.000 0.802 141 L CB 1.715 43.671 42.059 -0.173 0.000 1.175 141 L HN 0.958 nan 8.230 nan 0.000 0.448 142 T N -1.821 112.750 114.554 0.027 0.000 2.824 142 T HA 0.444 4.794 4.350 -0.000 0.000 0.282 142 T C -0.559 174.215 174.700 0.125 0.000 0.993 142 T CA -0.921 61.228 62.100 0.082 0.000 0.967 142 T CB 2.069 70.992 68.868 0.091 0.000 0.960 142 T HN 0.697 nan 8.240 nan 0.000 0.441 143 E N 2.478 122.753 120.200 0.125 0.000 2.227 143 E HA 0.287 4.637 4.350 -0.000 0.000 0.268 143 E C -0.955 175.748 176.600 0.171 0.000 0.990 143 E CA -0.809 55.689 56.400 0.163 0.000 0.856 143 E CB 1.352 31.132 29.700 0.133 0.000 1.159 143 E HN 0.658 nan 8.360 nan 0.000 0.401 144 D N 1.750 122.284 120.400 0.223 0.000 2.400 144 D HA 0.012 4.652 4.640 -0.000 0.000 0.238 144 D C -1.454 174.881 176.300 0.058 0.000 1.157 144 D CA -1.428 52.642 54.000 0.116 0.000 0.889 144 D CB 1.223 42.050 40.800 0.045 0.000 1.199 144 D HN 0.280 nan 8.370 nan 0.000 0.436 145 P HA -0.109 nan 4.420 nan 0.000 0.215 145 P C -0.090 177.209 177.300 -0.001 0.000 1.157 145 P CA 1.138 64.234 63.100 -0.006 0.000 0.874 145 P CB 0.208 31.888 31.700 -0.033 0.000 0.790 146 D N -0.713 119.668 120.400 -0.033 0.000 2.690 146 D HA 0.060 4.700 4.640 -0.000 0.000 0.236 146 D C 0.158 176.504 176.300 0.077 0.000 1.218 146 D CA 0.004 54.003 54.000 -0.002 0.000 0.829 146 D CB -0.795 39.980 40.800 -0.042 0.000 1.009 146 D HN 0.206 nan 8.370 nan 0.000 0.482 147 E N 0.703 120.978 120.200 0.125 0.000 2.465 147 E HA 0.260 4.609 4.350 -0.000 0.000 0.260 147 E C 0.735 177.425 176.600 0.151 0.000 0.980 147 E CA -0.093 56.435 56.400 0.214 0.000 0.927 147 E CB 0.476 30.280 29.700 0.173 0.000 0.934 147 E HN 0.206 nan 8.360 nan 0.000 0.459 148 G N 2.892 111.788 108.800 0.161 0.000 2.432 148 G HA2 0.164 4.124 3.960 -0.000 0.000 0.239 148 G HA3 0.164 4.124 3.960 -0.000 0.000 0.239 148 G C 0.281 175.229 174.900 0.080 0.000 1.291 148 G CA 0.194 45.360 45.100 0.110 0.000 0.863 148 G HN 0.663 nan 8.290 nan 0.000 0.560 149 T N -0.291 114.302 114.554 0.064 0.000 3.043 149 T HA 0.314 4.664 4.350 -0.000 0.000 0.272 149 T C 2.005 176.731 174.700 0.043 0.000 0.990 149 T CA 0.556 62.686 62.100 0.051 0.000 0.897 149 T CB 0.772 69.667 68.868 0.045 0.000 1.111 149 T HN 0.663 nan 8.240 nan 0.000 0.529 150 A N 1.565 124.411 122.820 0.044 0.000 2.248 150 A HA 0.466 4.786 4.320 -0.000 0.000 0.210 150 A C 2.234 179.838 177.584 0.033 0.000 1.174 150 A CA 0.771 52.830 52.037 0.037 0.000 0.750 150 A CB -1.434 17.590 19.000 0.039 0.000 0.780 150 A HN 1.115 nan 8.150 nan 0.000 0.478 151 G N -1.306 107.515 108.800 0.034 0.000 2.187 151 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.261 151 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.261 151 G C 0.457 175.375 174.900 0.029 0.000 1.000 151 G CA 0.866 45.984 45.100 0.030 0.000 0.718 151 G HN 1.870 nan 8.290 nan 0.000 0.519 152 V N -1.384 118.551 119.914 0.035 0.000 2.427 152 V HA 0.791 4.911 4.120 -0.000 0.000 0.286 152 V C -0.182 175.937 176.094 0.042 0.000 1.034 152 V CA -0.827 61.495 62.300 0.036 0.000 0.893 152 V CB 1.514 33.358 31.823 0.035 0.000 0.982 152 V HN 0.304 nan 8.190 nan 0.000 0.452 153 E N 4.272 124.497 120.200 0.040 0.000 2.101 153 E HA 0.287 4.637 4.350 -0.000 0.000 0.260 153 E C 0.487 177.117 176.600 0.051 0.000 0.897 153 E CA 0.082 56.506 56.400 0.040 0.000 0.744 153 E CB 1.516 31.235 29.700 0.032 0.000 1.140 153 E HN 0.923 nan 8.360 nan 0.000 0.419 154 S N 1.431 117.166 115.700 0.059 0.000 2.603 154 S HA 0.155 4.625 4.470 -0.000 0.000 0.220 154 S C 1.082 175.722 174.600 0.066 0.000 0.967 154 S CA -0.027 58.215 58.200 0.070 0.000 0.920 154 S CB 0.280 63.534 63.200 0.090 0.000 0.773 154 S HN 0.408 nan 8.310 nan 0.000 0.529 155 A N 0.269 123.119 122.820 0.049 0.000 2.806 155 A HA 0.711 5.030 4.320 -0.000 0.000 0.266 155 A C 0.572 178.147 177.584 -0.014 0.000 0.926 155 A CA -0.317 51.737 52.037 0.029 0.000 1.068 155 A CB 0.255 19.321 19.000 0.111 0.000 1.189 155 A HN 0.304 nan 8.150 nan 0.000 0.481 156 V N -0.992 118.921 119.914 -0.002 0.000 3.137 156 V HA 0.328 4.448 4.120 -0.000 0.000 0.236 156 V C 0.392 176.531 176.094 0.074 0.000 1.260 156 V CA 0.655 62.975 62.300 0.033 0.000 1.244 156 V CB -0.012 31.835 31.823 0.040 0.000 1.016 156 V HN 0.463 nan 8.190 nan 0.000 0.477 157 L N 0.565 121.830 121.223 0.071 0.000 2.346 157 L HA 0.530 4.870 4.340 -0.000 0.000 0.274 157 L C 1.227 178.177 176.870 0.132 0.000 1.007 157 L CA -0.393 54.532 54.840 0.141 0.000 0.818 157 L CB 2.011 44.141 42.059 0.119 0.000 1.284 157 L HN 0.050 nan 8.230 nan 0.000 0.424 158 R N 1.465 122.087 120.500 0.204 0.000 2.285 158 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 158 R C 0.724 177.132 176.300 0.180 0.000 1.068 158 R CA 1.154 57.339 56.100 0.143 0.000 1.004 158 R CB 0.125 30.587 30.300 0.269 0.000 0.873 158 R HN 0.875 nan 8.270 nan 0.000 0.467 159 G N -0.566 108.436 108.800 0.338 0.000 5.253 159 G HA2 0.236 4.196 3.960 -0.000 0.000 0.238 159 G HA3 0.236 4.196 3.960 -0.000 0.000 0.238 159 G C -0.997 173.778 174.900 -0.208 0.000 0.867 159 G CA -0.504 44.636 45.100 0.066 0.000 0.717 159 G HN 0.054 nan 8.290 nan 0.000 0.405 160 F N -0.276 119.678 119.950 0.007 0.000 2.640 160 F HA 0.717 5.243 4.527 -0.001 0.000 0.324 160 F C -0.141 175.660 175.800 0.001 0.000 1.077 160 F CA -1.248 56.754 58.000 0.002 0.000 0.965 160 F CB 1.988 40.990 39.000 0.003 0.000 1.351 160 F HN -0.209 nan 8.300 nan 0.000 0.487 161 L N 2.949 124.267 121.223 0.159 0.000 2.356 161 L HA 0.517 4.857 4.340 -0.000 0.000 0.277 161 L C -0.633 176.294 176.870 0.095 0.000 0.996 161 L CA -0.594 54.303 54.840 0.095 0.000 0.822 161 L CB 1.688 43.773 42.059 0.043 0.000 1.256 161 L HN 0.423 nan 8.230 nan 0.000 0.413 162 I N 3.800 124.414 120.570 0.073 0.000 2.575 162 I HA 0.095 4.265 4.170 -0.000 0.000 0.285 162 I C 0.680 176.813 176.117 0.026 0.000 1.085 162 I CA -0.006 61.321 61.300 0.045 0.000 1.403 162 I CB 1.399 39.419 38.000 0.033 0.000 1.409 162 I HN 0.690 nan 8.210 nan 0.000 0.557 163 L N 4.429 125.656 121.223 0.007 0.000 2.803 163 L HA 0.434 4.773 4.340 -0.000 0.000 0.246 163 L C 0.779 177.649 176.870 -0.001 0.000 1.100 163 L CA 0.040 54.879 54.840 -0.001 0.000 0.919 163 L CB 0.687 42.730 42.059 -0.026 0.000 1.285 163 L HN 0.861 nan 8.230 nan 0.000 0.522 164 G N 0.254 109.052 108.800 -0.003 0.000 2.335 164 G HA2 0.128 4.088 3.960 -0.000 0.000 0.291 164 G HA3 0.128 4.088 3.960 -0.000 0.000 0.291 164 G C -1.515 173.387 174.900 0.002 0.000 1.261 164 G CA -0.731 44.371 45.100 0.004 0.000 0.871 164 G HN -0.028 nan 8.290 nan 0.000 0.491 165 K N 0.167 120.572 120.400 0.009 0.000 2.132 165 K HA 0.416 4.736 4.320 -0.000 0.000 0.240 165 K C 0.278 176.885 176.600 0.013 0.000 1.036 165 K CA -0.248 56.045 56.287 0.010 0.000 0.888 165 K CB 0.990 33.498 32.500 0.014 0.000 1.071 165 K HN 0.607 nan 8.250 nan 0.000 0.502 166 E N 0.813 121.023 120.200 0.016 0.000 2.694 166 E HA -0.179 4.171 4.350 -0.000 0.000 0.250 166 E C -1.040 175.590 176.600 0.050 0.000 0.963 166 E CA 0.232 56.648 56.400 0.028 0.000 0.949 166 E CB 0.298 30.014 29.700 0.026 0.000 0.911 166 E HN 0.463 nan 8.360 nan 0.000 0.500 167 D N 4.584 125.033 120.400 0.081 0.000 2.414 167 D HA 0.111 4.751 4.640 -0.000 0.000 0.232 167 D C 0.417 176.826 176.300 0.182 0.000 1.070 167 D CA -0.482 53.607 54.000 0.149 0.000 0.839 167 D CB 1.033 41.974 40.800 0.234 0.000 1.079 167 D HN 0.379 nan 8.370 nan 0.000 0.521 168 K N 2.740 123.205 120.400 0.109 0.000 2.032 168 K HA -0.157 4.162 4.320 -0.000 0.000 0.209 168 K C 1.591 178.226 176.600 0.058 0.000 1.048 168 K CA 0.842 57.171 56.287 0.070 0.000 0.927 168 K CB 0.024 32.546 32.500 0.036 0.000 0.712 168 K HN 0.366 nan 8.250 nan 0.000 0.441 169 R N -0.177 120.340 120.500 0.028 0.000 2.316 169 R HA -0.184 4.156 4.340 -0.000 0.000 0.257 169 R C 1.083 177.201 176.300 -0.304 0.000 1.198 169 R CA 1.480 57.496 56.100 -0.140 0.000 1.026 169 R CB -0.323 29.856 30.300 -0.202 0.000 0.872 169 R HN 0.357 nan 8.270 nan 0.000 0.482 170 Y N -1.119 119.189 120.300 0.013 0.000 2.557 170 Y HA 0.345 4.895 4.550 -0.000 0.000 0.247 170 Y C 0.790 176.699 175.900 0.014 0.000 1.164 170 Y CA 0.161 58.270 58.100 0.015 0.000 1.218 170 Y CB 1.309 39.781 38.460 0.020 0.000 1.210 170 Y HN 0.142 nan 8.280 nan 0.000 0.529 171 G N 0.711 109.579 108.800 0.113 0.000 2.650 171 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 171 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 171 G C -2.980 171.957 174.900 0.062 0.000 1.205 171 G CA -1.652 43.490 45.100 0.070 0.000 0.781 171 G HN -0.111 nan 8.290 nan 0.000 0.648 172 P HA 0.369 nan 4.420 nan 0.000 0.263 172 P C 0.769 178.084 177.300 0.026 0.000 1.175 172 P CA 0.955 64.071 63.100 0.027 0.000 0.761 172 P CB 0.441 32.151 31.700 0.016 0.000 0.794 173 A N 4.113 126.944 122.820 0.018 0.000 2.616 173 A HA -0.015 4.305 4.320 -0.000 0.000 0.234 173 A C 0.503 178.087 177.584 -0.001 0.000 1.024 173 A CA 0.458 52.498 52.037 0.006 0.000 0.758 173 A CB -0.659 18.340 19.000 -0.003 0.000 0.939 173 A HN 0.483 nan 8.150 nan 0.000 0.510 174 L N 1.812 123.031 121.223 -0.008 0.000 2.567 174 L HA 0.517 4.857 4.340 -0.000 0.000 0.238 174 L C 1.133 177.980 176.870 -0.038 0.000 1.168 174 L CA -0.388 54.440 54.840 -0.019 0.000 0.817 174 L CB 0.570 42.616 42.059 -0.022 0.000 1.409 174 L HN 0.798 nan 8.230 nan 0.000 0.502 175 S N -0.671 115.001 115.700 -0.047 0.000 2.651 175 S HA 0.338 4.808 4.470 -0.000 0.000 0.291 175 S C 1.227 175.771 174.600 -0.093 0.000 1.141 175 S CA -0.805 57.357 58.200 -0.063 0.000 1.027 175 S CB 0.953 64.121 63.200 -0.053 0.000 1.043 175 S HN 0.480 nan 8.310 nan 0.000 0.530 176 I N 3.056 123.558 120.570 -0.114 0.000 2.194 176 I HA -0.205 3.965 4.170 -0.000 0.000 0.246 176 I C 1.977 178.004 176.117 -0.150 0.000 1.093 176 I CA 1.639 62.843 61.300 -0.160 0.000 1.355 176 I CB -1.599 36.309 38.000 -0.153 0.000 1.046 176 I HN 0.711 nan 8.210 nan 0.000 0.413 177 N N 0.878 119.513 118.700 -0.108 0.000 2.149 177 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 177 N C 1.643 177.117 175.510 -0.061 0.000 1.019 177 N CA 1.156 54.156 53.050 -0.084 0.000 0.857 177 N CB -0.100 38.345 38.487 -0.070 0.000 0.997 177 N HN 0.430 nan 8.380 nan 0.000 0.426 178 E N 0.319 120.486 120.200 -0.055 0.000 2.268 178 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 178 E C 1.571 178.165 176.600 -0.010 0.000 0.995 178 E CA 0.355 56.739 56.400 -0.026 0.000 0.836 178 E CB -0.062 29.625 29.700 -0.021 0.000 0.763 178 E HN 0.421 nan 8.360 nan 0.000 0.491 179 L N 0.965 122.150 121.223 -0.064 0.000 2.189 179 L HA -0.213 4.126 4.340 -0.000 0.000 0.214 179 L C 2.296 179.270 176.870 0.174 0.000 1.097 179 L CA 0.851 55.666 54.840 -0.042 0.000 0.764 179 L CB -0.547 41.224 42.059 -0.481 0.000 0.900 179 L HN 0.122 nan 8.230 nan 0.000 0.436 180 S N 0.017 115.776 115.700 0.099 0.000 2.383 180 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 180 S C 1.561 176.221 174.600 0.101 0.000 1.030 180 S CA 1.612 59.885 58.200 0.121 0.000 1.002 180 S CB -0.572 62.662 63.200 0.057 0.000 0.829 180 S HN 0.567 nan 8.310 nan 0.000 0.467 181 N N 0.747 119.492 118.700 0.076 0.000 2.061 181 N HA -0.092 4.647 4.740 -0.000 0.000 0.193 181 N C 0.045 175.600 175.510 0.074 0.000 1.030 181 N CA 0.451 53.536 53.050 0.060 0.000 0.856 181 N CB -0.408 38.106 38.487 0.045 0.000 1.023 181 N HN 0.182 nan 8.380 nan 0.000 0.424 182 L N 0.860 122.151 121.223 0.114 0.000 2.492 182 L HA 0.076 4.416 4.340 -0.000 0.000 0.280 182 L C 0.455 177.361 176.870 0.062 0.000 1.240 182 L CA 0.343 55.248 54.840 0.109 0.000 0.831 182 L CB 0.091 42.259 42.059 0.181 0.000 1.100 182 L HN 0.094 nan 8.230 nan 0.000 0.505 183 A N 2.066 124.906 122.820 0.033 0.000 2.299 183 A HA 0.492 4.812 4.320 -0.000 0.000 0.332 183 A C -0.291 177.272 177.584 -0.034 0.000 1.131 183 A CA -0.828 51.208 52.037 -0.000 0.000 0.844 183 A CB 0.397 19.401 19.000 0.007 0.000 1.251 183 A HN 0.630 nan 8.150 nan 0.000 0.486 184 K N 0.128 120.496 120.400 -0.053 0.000 2.504 184 K HA 0.237 4.557 4.320 -0.000 0.000 0.278 184 K C 1.109 177.680 176.600 -0.048 0.000 1.025 184 K CA 1.446 57.688 56.287 -0.075 0.000 1.093 184 K CB -0.068 32.398 32.500 -0.057 0.000 0.873 184 K HN 1.491 nan 8.250 nan 0.000 0.483 185 G N 2.272 111.034 108.800 -0.063 0.000 2.195 185 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.246 185 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.246 185 G C 0.000 174.894 174.900 -0.010 0.000 0.984 185 G CA -0.040 45.040 45.100 -0.033 0.000 0.633 185 G HN 0.639 nan 8.290 nan 0.000 0.525 186 E N 1.184 121.382 120.200 -0.004 0.000 2.289 186 E HA 0.423 4.772 4.350 -0.000 0.000 0.278 186 E C 0.086 176.710 176.600 0.040 0.000 1.032 186 E CA -0.323 56.099 56.400 0.037 0.000 0.854 186 E CB 0.329 30.059 29.700 0.049 0.000 1.046 186 E HN 0.283 nan 8.360 nan 0.000 0.409 187 K N 2.205 122.626 120.400 0.035 0.000 2.213 187 K HA 0.572 4.892 4.320 -0.000 0.000 0.270 187 K C -0.906 175.682 176.600 -0.021 0.000 1.002 187 K CA -0.553 55.688 56.287 -0.077 0.000 0.868 187 K CB 1.847 34.122 32.500 -0.375 0.000 1.093 187 K HN 0.435 nan 8.250 nan 0.000 0.454 188 A N 2.983 125.791 122.820 -0.020 0.000 2.515 188 A HA 0.440 4.760 4.320 -0.000 0.000 0.296 188 A C -1.004 176.573 177.584 -0.012 0.000 1.094 188 A CA -1.033 51.022 52.037 0.031 0.000 0.718 188 A CB 1.014 20.052 19.000 0.065 0.000 1.307 188 A HN 0.659 nan 8.150 nan 0.000 0.408 189 N N 0.461 119.176 118.700 0.025 0.000 2.470 189 N HA 0.444 5.184 4.740 -0.000 0.000 0.268 189 N C -0.544 174.962 175.510 -0.007 0.000 1.136 189 N CA 0.129 53.185 53.050 0.010 0.000 0.961 189 N CB 1.358 39.869 38.487 0.039 0.000 1.067 189 N HN 0.398 nan 8.380 nan 0.000 0.468 190 V N 1.671 121.567 119.914 -0.030 0.000 2.815 190 V HA 0.336 4.455 4.120 -0.000 0.000 0.314 190 V C 0.170 176.238 176.094 -0.044 0.000 1.064 190 V CA -1.080 61.188 62.300 -0.054 0.000 0.952 190 V CB 2.110 33.874 31.823 -0.097 0.000 1.020 190 V HN 0.401 nan 8.190 nan 0.000 0.439 191 L N 2.960 124.154 121.223 -0.048 0.000 2.342 191 L HA 0.324 4.663 4.340 -0.000 0.000 0.285 191 L C 0.653 177.489 176.870 -0.058 0.000 1.095 191 L CA 0.613 55.426 54.840 -0.044 0.000 0.843 191 L CB 0.350 42.385 42.059 -0.040 0.000 1.201 191 L HN 0.694 nan 8.230 nan 0.000 0.445 192 I N 3.091 123.632 120.570 -0.048 0.000 2.429 192 I HA 0.461 4.630 4.170 -0.000 0.000 0.247 192 I C 0.984 177.073 176.117 -0.046 0.000 1.099 192 I CA 1.076 62.346 61.300 -0.050 0.000 1.422 192 I CB -0.120 37.859 38.000 -0.034 0.000 1.112 192 I HN 0.667 nan 8.210 nan 0.000 0.430 193 G N -1.377 107.401 108.800 -0.036 0.000 2.350 193 G HA2 0.373 4.333 3.960 -0.000 0.000 0.304 193 G HA3 0.373 4.333 3.960 -0.000 0.000 0.304 193 G C -0.741 174.146 174.900 -0.022 0.000 1.421 193 G CA -0.193 44.887 45.100 -0.033 0.000 0.934 193 G HN 0.230 nan 8.290 nan 0.000 0.632 194 Q N -1.598 118.191 119.800 -0.019 0.000 1.520 194 Q HA -0.179 4.160 4.340 -0.000 0.000 0.380 194 Q C 1.851 177.843 176.000 -0.012 0.000 0.930 194 Q CA 3.402 59.197 55.803 -0.012 0.000 0.725 194 Q CB -1.539 27.195 28.738 -0.006 0.000 4.230 194 Q HN 2.085 nan 8.270 nan 0.000 0.635 195 G N 0.204 108.999 108.800 -0.009 0.000 3.448 195 G HA2 0.238 4.198 3.960 -0.000 0.000 0.261 195 G HA3 0.238 4.198 3.960 -0.000 0.000 0.261 195 G C -0.837 174.058 174.900 -0.008 0.000 1.173 195 G CA 0.148 45.243 45.100 -0.008 0.000 0.835 195 G HN 0.216 nan 8.290 nan 0.000 0.534 196 D N 0.924 121.318 120.400 -0.011 0.000 2.317 196 D HA 0.351 4.991 4.640 -0.000 0.000 0.234 196 D C -0.207 176.086 176.300 -0.012 0.000 1.112 196 D CA -0.067 53.928 54.000 -0.009 0.000 0.840 196 D CB 2.385 43.181 40.800 -0.008 0.000 1.078 196 D HN -0.128 nan 8.370 nan 0.000 0.486 197 V N 2.625 122.535 119.914 -0.008 0.000 2.427 197 V HA 0.426 4.545 4.120 -0.000 0.000 0.286 197 V C 0.482 176.572 176.094 -0.006 0.000 1.034 197 V CA -0.795 61.499 62.300 -0.008 0.000 0.893 197 V CB 1.534 33.357 31.823 -0.001 0.000 0.982 197 V HN 0.387 nan 8.190 nan 0.000 0.452 198 V N 3.443 123.350 119.914 -0.012 0.000 2.769 198 V HA 0.718 4.838 4.120 -0.000 0.000 0.312 198 V C -0.633 175.449 176.094 -0.019 0.000 1.061 198 V CA -1.135 61.158 62.300 -0.011 0.000 0.931 198 V CB 1.822 33.639 31.823 -0.010 0.000 1.010 198 V HN 0.675 nan 8.190 nan 0.000 0.433 199 L N 5.445 126.652 121.223 -0.027 0.000 2.360 199 L HA 0.682 5.022 4.340 -0.000 0.000 0.276 199 L C 0.142 176.980 176.870 -0.053 0.000 1.121 199 L CA 0.725 55.525 54.840 -0.067 0.000 0.845 199 L CB 1.047 43.039 42.059 -0.110 0.000 1.143 199 L HN 1.008 nan 8.230 nan 0.000 0.452 200 V N 3.515 123.405 119.914 -0.040 0.000 3.145 200 V HA 0.728 4.848 4.120 -0.000 0.000 0.311 200 V C -0.755 175.360 176.094 0.035 0.000 1.238 200 V CA -0.946 61.373 62.300 0.032 0.000 1.066 200 V CB 2.035 33.914 31.823 0.094 0.000 1.144 200 V HN 0.925 nan 8.190 nan 0.000 0.465 201 M N 1.903 121.575 119.600 0.120 0.000 2.274 201 M HA 0.422 4.902 4.480 -0.000 0.000 0.272 201 M C -1.095 175.201 176.300 -0.007 0.000 1.053 201 M CA -0.568 54.760 55.300 0.048 0.000 0.978 201 M CB 1.722 34.309 32.600 -0.022 0.000 1.836 201 M HN 0.890 nan 8.290 nan 0.000 0.484 202 K N 3.849 124.167 120.400 -0.136 0.000 2.484 202 K HA 0.099 4.419 4.320 -0.000 0.000 0.280 202 K C -0.407 175.970 176.600 -0.371 0.000 1.013 202 K CA 0.417 56.332 56.287 -0.621 0.000 1.029 202 K CB 0.453 32.718 32.500 -0.391 0.000 0.902 202 K HN 0.801 nan 8.250 nan 0.000 0.481 203 R N 2.916 123.165 120.500 -0.419 0.000 2.590 203 R HA -0.030 4.309 4.340 -0.000 0.000 0.274 203 R C 1.025 177.233 176.300 -0.153 0.000 1.061 203 R CA 0.564 56.541 56.100 -0.204 0.000 1.081 203 R CB 0.522 30.727 30.300 -0.158 0.000 0.984 203 R HN 0.512 nan 8.270 nan 0.000 0.448 204 K N 2.677 123.022 120.400 -0.090 0.000 2.400 204 K HA 0.021 4.340 4.320 -0.000 0.000 0.194 204 K C 0.206 176.776 176.600 -0.050 0.000 1.033 204 K CA 0.570 56.819 56.287 -0.064 0.000 1.021 204 K CB 0.262 32.738 32.500 -0.039 0.000 0.808 204 K HN 0.419 nan 8.250 nan 0.000 0.505 205 R N 0.956 121.427 120.500 -0.048 0.000 2.803 205 R HA 0.332 4.671 4.340 -0.000 0.000 0.276 205 R C -1.013 175.267 176.300 -0.034 0.000 0.978 205 R CA -0.798 55.283 56.100 -0.032 0.000 0.939 205 R CB 0.324 30.613 30.300 -0.018 0.000 1.179 205 R HN -0.237 nan 8.270 nan 0.000 0.472 206 D N 0.760 121.146 120.400 -0.024 0.000 2.362 206 D HA 0.086 4.725 4.640 -0.000 0.000 0.242 206 D C 0.880 177.173 176.300 -0.011 0.000 1.132 206 D CA -0.050 53.938 54.000 -0.020 0.000 0.907 206 D CB 0.900 41.693 40.800 -0.011 0.000 1.195 206 D HN 0.474 nan 8.370 nan 0.000 0.429 207 S N 0.275 115.971 115.700 -0.006 0.000 2.451 207 S HA -0.220 4.250 4.470 -0.000 0.000 0.272 207 S C 1.189 175.794 174.600 0.009 0.000 1.136 207 S CA 1.541 59.743 58.200 0.004 0.000 1.209 207 S CB -0.131 63.077 63.200 0.013 0.000 1.130 207 S HN 0.484 nan 8.310 nan 0.000 0.440 208 S N 0.000 115.705 115.700 0.008 0.000 2.498 208 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 208 S CA 0.000 58.205 58.200 0.008 0.000 1.107 208 S CB 0.000 63.206 63.200 0.010 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517