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 1czv_1_A DATA FIRST_RESID 1 DATA SEQUENCE cSTPLGMENG KIENKQITAS SFKKSWWGDY WEPFRARLNA QGRVNAWQAK DATA SEQUENCE ANNNKQWLEI DLLKIKKITA IITQGCKSLS SEMYVKSYTI HYSEQGVEWK DATA SEQUENCE PYRLKSSMVD KIFEGNTNTK GHVKNFFNPP IISRFIRVIP KTWNQSITLR DATA SEQUENCE LELFGcDIY 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.167 174.090 0.129 0.000 1.270 1 c CA 0.000 56.387 56.329 0.096 0.000 1.963 1 c CB 0.000 42.559 42.510 0.081 0.000 2.134 2 S N -0.476 115.313 115.700 0.148 0.000 3.022 2 S HA 0.282 4.751 4.470 -0.002 0.000 0.247 2 S C -0.156 174.623 174.600 0.299 0.000 0.845 2 S CA 0.237 58.559 58.200 0.202 0.000 1.104 2 S CB -0.279 63.004 63.200 0.137 0.000 1.228 2 S HN 0.973 nan 8.310 nan 0.000 0.532 3 T N 1.217 115.917 114.554 0.243 0.000 2.875 3 T HA 0.626 4.975 4.350 -0.002 0.000 0.284 3 T C -2.980 171.796 174.700 0.128 0.000 0.995 3 T CA -2.206 60.022 62.100 0.214 0.000 1.060 3 T CB 0.881 69.812 68.868 0.105 0.000 0.967 3 T HN 0.064 nan 8.240 nan 0.000 0.476 4 P HA 0.095 nan 4.420 nan 0.000 0.266 4 P C 0.566 177.700 177.300 -0.276 0.000 1.195 4 P CA -0.243 62.549 63.100 -0.512 0.000 0.768 4 P CB 0.695 32.143 31.700 -0.421 0.000 0.838 5 L N 1.277 122.312 121.223 -0.314 0.000 2.554 5 L HA 0.158 4.497 4.340 -0.002 0.000 0.226 5 L C 1.592 178.379 176.870 -0.138 0.000 1.137 5 L CA 1.116 55.854 54.840 -0.170 0.000 0.863 5 L CB -0.559 41.416 42.059 -0.139 0.000 0.985 5 L HN 0.749 nan 8.230 nan 0.000 0.451 6 G N -1.897 106.806 108.800 -0.162 0.000 2.173 6 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.142 6 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.142 6 G C 0.758 175.601 174.900 -0.096 0.000 1.019 6 G CA -0.165 44.869 45.100 -0.109 0.000 0.699 6 G HN -0.082 nan 8.290 nan 0.000 0.495 7 M N 0.690 120.217 119.600 -0.121 0.000 2.123 7 M HA 0.075 4.554 4.480 -0.002 0.000 0.263 7 M C 2.216 178.482 176.300 -0.057 0.000 1.069 7 M CA 2.252 57.503 55.300 -0.083 0.000 1.133 7 M CB -0.856 31.684 32.600 -0.099 0.000 1.356 7 M HN 0.608 nan 8.290 nan 0.000 0.415 8 E N 0.428 120.585 120.200 -0.073 0.000 2.230 8 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 8 E C 1.335 177.919 176.600 -0.027 0.000 0.987 8 E CA 1.118 57.495 56.400 -0.038 0.000 0.841 8 E CB -0.080 29.599 29.700 -0.036 0.000 0.783 8 E HN 0.498 nan 8.360 nan 0.000 0.481 9 N N -0.090 118.586 118.700 -0.040 0.000 2.280 9 N HA 0.081 4.819 4.740 -0.002 0.000 0.192 9 N C 1.250 176.743 175.510 -0.030 0.000 1.109 9 N CA 0.925 53.958 53.050 -0.029 0.000 0.855 9 N CB 0.717 39.186 38.487 -0.031 0.000 0.974 9 N HN 0.304 nan 8.380 nan 0.000 0.482 10 G N 0.708 109.488 108.800 -0.034 0.000 2.217 10 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.246 10 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.246 10 G C 0.983 175.858 174.900 -0.042 0.000 0.990 10 G CA 0.477 45.557 45.100 -0.034 0.000 0.627 10 G HN 0.444 nan 8.290 nan 0.000 0.522 11 K N -0.062 120.311 120.400 -0.045 0.000 2.113 11 K HA 0.085 4.404 4.320 -0.002 0.000 0.208 11 K C 1.181 177.750 176.600 -0.052 0.000 1.047 11 K CA 1.124 57.383 56.287 -0.047 0.000 0.928 11 K CB -0.127 32.343 32.500 -0.050 0.000 0.716 11 K HN 0.556 nan 8.250 nan 0.000 0.446 12 I N 2.232 122.769 120.570 -0.055 0.000 2.322 12 I HA 0.014 4.182 4.170 -0.002 0.000 0.292 12 I C -0.065 176.024 176.117 -0.046 0.000 1.060 12 I CA -0.255 61.014 61.300 -0.053 0.000 1.309 12 I CB 1.022 38.990 38.000 -0.054 0.000 1.415 12 I HN 0.180 nan 8.210 nan 0.000 0.492 13 E N 4.613 124.780 120.200 -0.055 0.000 2.371 13 E HA 0.109 4.457 4.350 -0.002 0.000 0.257 13 E C 0.560 177.112 176.600 -0.080 0.000 1.134 13 E CA -0.264 56.092 56.400 -0.074 0.000 0.919 13 E CB 0.713 30.363 29.700 -0.083 0.000 1.025 13 E HN 0.539 nan 8.360 nan 0.000 0.438 14 N N 0.971 119.570 118.700 -0.168 0.000 2.192 14 N HA -0.241 4.497 4.740 -0.002 0.000 0.188 14 N C 1.515 176.941 175.510 -0.139 0.000 1.013 14 N CA 1.423 54.313 53.050 -0.268 0.000 0.863 14 N CB -0.105 37.851 38.487 -0.884 0.000 0.990 14 N HN 0.395 nan 8.380 nan 0.000 0.430 15 K N 0.895 121.219 120.400 -0.127 0.000 2.283 15 K HA -0.118 4.200 4.320 -0.002 0.000 0.202 15 K C 1.370 177.980 176.600 0.016 0.000 1.048 15 K CA 1.131 57.391 56.287 -0.045 0.000 0.948 15 K CB 0.021 32.491 32.500 -0.049 0.000 0.742 15 K HN 0.239 nan 8.250 nan 0.000 0.458 16 Q N 0.602 120.405 119.800 0.006 0.000 2.444 16 Q HA 0.191 4.530 4.340 -0.002 0.000 0.206 16 Q C -0.285 175.751 176.000 0.061 0.000 0.948 16 Q CA 0.249 56.066 55.803 0.023 0.000 0.946 16 Q CB 0.101 28.826 28.738 -0.021 0.000 1.027 16 Q HN 0.399 nan 8.270 nan 0.000 0.513 17 I N 0.770 121.387 120.570 0.078 0.000 2.389 17 I HA 0.303 4.471 4.170 -0.002 0.000 0.288 17 I C -0.003 176.158 176.117 0.075 0.000 0.999 17 I CA -0.685 60.660 61.300 0.075 0.000 1.129 17 I CB 1.791 39.831 38.000 0.066 0.000 1.288 17 I HN -0.122 nan 8.210 nan 0.000 0.444 18 T N 2.413 117.007 114.554 0.067 0.000 2.864 18 T HA 0.968 5.316 4.350 -0.002 0.000 0.289 18 T C -0.629 173.985 174.700 -0.145 0.000 1.082 18 T CA -0.807 61.319 62.100 0.044 0.000 1.009 18 T CB 2.370 71.360 68.868 0.204 0.000 1.234 18 T HN 0.794 nan 8.240 nan 0.000 0.526 19 A N 0.259 122.855 122.820 -0.374 0.000 2.588 19 A HA 0.730 5.049 4.320 -0.002 0.000 0.290 19 A C 1.042 177.874 177.584 -1.253 0.000 1.136 19 A CA -0.122 51.334 52.037 -0.968 0.000 0.681 19 A CB 0.715 19.142 19.000 -0.956 0.000 1.282 19 A HN 1.371 nan 8.150 nan 0.000 0.421 20 S N -0.031 114.690 115.700 -1.632 0.000 2.383 20 S HA 0.192 4.661 4.470 -0.002 0.000 0.227 20 S C 0.922 175.251 174.600 -0.450 0.000 1.026 20 S CA 1.361 58.883 58.200 -1.131 0.000 0.981 20 S CB -0.646 61.971 63.200 -0.971 0.000 0.818 20 S HN 2.297 nan 8.310 nan 0.000 0.472 21 S N -0.095 115.470 115.700 -0.225 0.000 2.655 21 S HA 0.711 5.180 4.470 -0.002 0.000 0.266 21 S C -1.669 173.064 174.600 0.221 0.000 1.149 21 S CA -1.163 56.939 58.200 -0.162 0.000 0.818 21 S CB 0.719 63.803 63.200 -0.192 0.000 1.130 21 S HN 0.931 nan 8.310 nan 0.000 0.476 22 F N -1.501 118.499 119.950 0.083 0.000 2.652 22 F HA 0.657 5.185 4.527 0.002 0.000 0.320 22 F C -0.865 175.017 175.800 0.137 0.000 1.115 22 F CA -1.081 57.011 58.000 0.153 0.000 1.053 22 F CB 0.956 40.114 39.000 0.264 0.000 1.297 22 F HN 0.778 nan 8.300 nan 0.000 0.471 23 K N 2.594 123.162 120.400 0.280 0.000 2.258 23 K HA 0.213 4.532 4.320 -0.002 0.000 0.264 23 K C -0.437 176.445 176.600 0.470 0.000 1.007 23 K CA -0.635 55.790 56.287 0.230 0.000 0.941 23 K CB 0.987 33.491 32.500 0.006 0.000 0.966 23 K HN 0.869 nan 8.250 nan 0.000 0.480 24 K N 1.540 122.076 120.400 0.226 0.000 2.172 24 K HA 0.098 4.417 4.320 -0.002 0.000 0.276 24 K C -0.281 176.300 176.600 -0.032 0.000 1.013 24 K CA -0.456 55.741 56.287 -0.149 0.000 0.913 24 K CB 1.100 33.404 32.500 -0.326 0.000 1.055 24 K HN 0.715 nan 8.250 nan 0.000 0.461 25 S N 2.296 117.965 115.700 -0.051 0.000 2.681 25 S HA 0.137 4.606 4.470 -0.002 0.000 0.270 25 S C 0.851 175.449 174.600 -0.003 0.000 1.209 25 S CA -0.611 57.680 58.200 0.151 0.000 0.988 25 S CB 0.360 63.669 63.200 0.180 0.000 1.006 25 S HN 0.834 nan 8.310 nan 0.000 0.558 26 W N -0.340 120.912 121.300 -0.081 0.000 2.392 26 W HA 0.095 4.756 4.660 0.001 0.000 0.279 26 W C 1.607 177.904 176.519 -0.370 0.000 1.225 26 W CA -0.044 57.089 57.345 -0.354 0.000 1.233 26 W CB -0.126 28.919 29.460 -0.692 0.000 1.122 26 W HN 0.701 nan 8.180 nan 0.000 0.561 27 W N -0.392 120.986 121.300 0.130 0.000 3.180 27 W HA 0.226 4.885 4.660 -0.003 0.000 0.254 27 W C 1.708 178.200 176.519 -0.045 0.000 1.318 27 W CA 1.148 58.508 57.345 0.025 0.000 1.608 27 W CB -0.641 28.800 29.460 -0.032 0.000 1.124 27 W HN 0.224 nan 8.180 nan 0.000 0.694 28 G N 0.573 109.412 108.800 0.066 0.000 2.317 28 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.227 28 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.227 28 G C 0.233 175.013 174.900 -0.201 0.000 1.042 28 G CA 0.391 45.455 45.100 -0.059 0.000 0.623 28 G HN 0.311 nan 8.290 nan 0.000 0.509 29 D N 0.326 120.652 120.400 -0.123 0.000 2.440 29 D HA 0.567 5.206 4.640 -0.002 0.000 0.269 29 D C -0.005 176.069 176.300 -0.377 0.000 1.249 29 D CA -0.371 53.539 54.000 -0.151 0.000 1.055 29 D CB 0.196 40.974 40.800 -0.037 0.000 1.104 29 D HN 0.347 nan 8.370 nan 0.000 0.561 30 Y N -2.909 117.375 120.300 -0.027 0.000 2.524 30 Y HA 0.353 4.901 4.550 -0.004 0.000 0.344 30 Y C -0.393 175.420 175.900 -0.145 0.000 1.012 30 Y CA -1.090 57.020 58.100 0.016 0.000 1.068 30 Y CB 1.336 39.911 38.460 0.191 0.000 1.249 30 Y HN 0.294 nan 8.280 nan 0.000 0.468 31 W N 1.893 123.280 121.300 0.146 0.000 1.438 31 W HA 0.332 4.989 4.660 -0.004 0.000 0.455 31 W C -0.052 176.427 176.519 -0.068 0.000 0.656 31 W CA -0.409 56.945 57.345 0.014 0.000 2.049 31 W CB -0.425 29.035 29.460 0.001 0.000 1.683 31 W HN 0.446 nan 8.180 nan 0.000 0.228 32 E N 1.431 121.480 120.200 -0.252 0.000 2.437 32 E HA -0.089 4.260 4.350 -0.002 0.000 0.263 32 E C -1.143 175.108 176.600 -0.582 0.000 1.030 32 E CA -0.594 55.326 56.400 -0.800 0.000 0.934 32 E CB 0.757 29.640 29.700 -1.361 0.000 0.943 32 E HN 0.017 nan 8.360 nan 0.000 0.444 33 P HA -0.184 nan 4.420 nan 0.000 0.216 33 P C 0.509 177.646 177.300 -0.271 0.000 1.150 33 P CA 1.224 64.080 63.100 -0.407 0.000 0.843 33 P CB -0.043 31.385 31.700 -0.453 0.000 0.787 34 F N -1.846 118.036 119.950 -0.113 0.000 2.805 34 F HA 0.173 4.698 4.527 -0.003 0.000 0.301 34 F C 1.477 177.260 175.800 -0.029 0.000 1.196 34 F CA 0.049 58.006 58.000 -0.071 0.000 1.439 34 F CB -0.998 37.954 39.000 -0.080 0.000 1.117 34 F HN -0.225 nan 8.300 nan 0.000 0.581 35 R N 0.745 121.161 120.500 -0.140 0.000 2.312 35 R HA 0.336 4.674 4.340 -0.002 0.000 0.205 35 R C 1.145 177.489 176.300 0.074 0.000 0.904 35 R CA 0.572 56.666 56.100 -0.010 0.000 1.052 35 R CB 0.108 30.353 30.300 -0.092 0.000 1.014 35 R HN 0.323 nan 8.270 nan 0.000 0.503 36 A N 2.235 125.110 122.820 0.091 0.000 2.810 36 A HA 0.077 4.396 4.320 -0.002 0.000 0.247 36 A C -0.012 177.611 177.584 0.065 0.000 1.576 36 A CA 0.006 52.116 52.037 0.122 0.000 1.294 36 A CB -0.444 18.650 19.000 0.157 0.000 0.976 36 A HN 0.126 nan 8.150 nan 0.000 0.631 37 R N 0.227 120.761 120.500 0.057 0.000 2.346 37 R HA 0.344 4.683 4.340 -0.002 0.000 0.311 37 R C -0.188 176.123 176.300 0.020 0.000 0.983 37 R CA -0.820 55.296 56.100 0.026 0.000 0.880 37 R CB 1.246 31.564 30.300 0.031 0.000 1.100 37 R HN 0.421 nan 8.270 nan 0.000 0.453 38 L N 4.451 125.664 121.223 -0.017 0.000 2.667 38 L HA -0.188 4.151 4.340 -0.002 0.000 0.278 38 L C -0.005 176.883 176.870 0.030 0.000 1.217 38 L CA 1.117 55.939 54.840 -0.031 0.000 0.935 38 L CB -0.036 41.971 42.059 -0.087 0.000 1.193 38 L HN 0.871 nan 8.230 nan 0.000 0.493 39 N N 1.250 119.997 118.700 0.078 0.000 2.782 39 N HA -0.182 4.557 4.740 -0.002 0.000 0.251 39 N C 0.182 175.737 175.510 0.075 0.000 1.101 39 N CA 1.081 54.199 53.050 0.113 0.000 0.764 39 N CB -1.092 37.474 38.487 0.132 0.000 1.122 39 N HN 0.699 nan 8.380 nan 0.000 0.561 40 A N 0.112 122.971 122.820 0.065 0.000 2.511 40 A HA 0.286 4.605 4.320 -0.002 0.000 0.242 40 A C 0.731 178.344 177.584 0.049 0.000 1.069 40 A CA 0.456 52.523 52.037 0.050 0.000 0.763 40 A CB 0.503 19.535 19.000 0.053 0.000 1.001 40 A HN 0.134 nan 8.150 nan 0.000 0.498 41 Q N -0.026 119.788 119.800 0.024 0.000 2.301 41 Q HA 0.753 5.091 4.340 -0.002 0.000 0.267 41 Q C 0.186 176.169 176.000 -0.028 0.000 1.035 41 Q CA 0.509 56.318 55.803 0.011 0.000 0.856 41 Q CB 1.954 30.695 28.738 0.006 0.000 1.337 41 Q HN 1.754 nan 8.270 nan 0.000 0.450 42 G N 0.581 109.351 108.800 -0.050 0.000 2.347 42 G HA2 -0.078 3.880 3.960 -0.002 0.000 0.477 42 G HA3 -0.078 3.880 3.960 -0.002 0.000 0.477 42 G C 0.146 174.924 174.900 -0.205 0.000 1.349 42 G CA -0.609 44.411 45.100 -0.132 0.000 1.000 42 G HN 0.477 nan 8.290 nan 0.000 0.605 43 R N -1.048 119.209 120.500 -0.406 0.000 2.103 43 R HA -0.064 4.274 4.340 -0.002 0.000 0.234 43 R C 1.512 177.414 176.300 -0.664 0.000 1.132 43 R CA 2.299 57.962 56.100 -0.727 0.000 0.925 43 R CB -0.671 28.785 30.300 -1.408 0.000 0.842 43 R HN 1.078 nan 8.270 nan 0.000 0.430 44 V N 0.430 119.876 119.914 -0.780 0.000 2.293 44 V HA 0.262 4.381 4.120 -0.002 0.000 0.275 44 V C -0.477 175.341 176.094 -0.460 0.000 1.021 44 V CA -0.748 60.861 62.300 -1.152 0.000 0.815 44 V CB 0.845 31.941 31.823 -1.213 0.000 1.025 44 V HN 0.450 nan 8.190 nan 0.000 0.448 45 N N 3.144 121.805 118.700 -0.066 0.000 2.416 45 N HA 0.724 5.462 4.740 -0.002 0.000 0.267 45 N C -0.208 175.433 175.510 0.218 0.000 1.294 45 N CA 0.094 53.191 53.050 0.079 0.000 0.891 45 N CB 1.314 39.845 38.487 0.074 0.000 1.238 45 N HN 0.976 nan 8.380 nan 0.000 0.508 46 A N 0.067 123.102 122.820 0.357 0.000 2.540 46 A HA 0.452 4.771 4.320 -0.002 0.000 0.291 46 A C -2.333 175.479 177.584 0.381 0.000 1.083 46 A CA -0.925 51.302 52.037 0.316 0.000 0.650 46 A CB 0.395 19.544 19.000 0.249 0.000 1.292 46 A HN 0.368 nan 8.150 nan 0.000 0.435 47 W N 1.134 122.484 121.300 0.084 0.000 2.365 47 W HA 0.674 5.331 4.660 -0.004 0.000 0.316 47 W C -0.520 175.997 176.519 -0.004 0.000 1.164 47 W CA -0.156 57.206 57.345 0.030 0.000 1.204 47 W CB 1.037 30.467 29.460 -0.050 0.000 1.213 47 W HN 0.669 nan 8.180 nan 0.000 0.539 48 Q N 4.536 123.899 119.800 -0.728 0.000 2.274 48 Q HA 0.528 4.866 4.340 -0.002 0.000 0.268 48 Q C -0.399 175.029 176.000 -0.953 0.000 1.015 48 Q CA -0.730 54.501 55.803 -0.953 0.000 0.775 48 Q CB 2.029 30.294 28.738 -0.788 0.000 1.256 48 Q HN 0.668 nan 8.270 nan 0.000 0.442 49 A N 2.367 124.479 122.820 -1.179 0.000 2.466 49 A HA 0.037 4.356 4.320 -0.002 0.000 0.238 49 A C 0.959 178.334 177.584 -0.347 0.000 1.074 49 A CA 0.223 51.901 52.037 -0.598 0.000 0.774 49 A CB 0.462 19.101 19.000 -0.602 0.000 1.015 49 A HN 0.899 nan 8.150 nan 0.000 0.498 50 K N 0.574 120.862 120.400 -0.187 0.000 2.103 50 K HA 0.119 4.437 4.320 -0.002 0.000 0.204 50 K C 0.560 177.041 176.600 -0.199 0.000 1.052 50 K CA 1.368 57.556 56.287 -0.165 0.000 0.945 50 K CB -0.052 32.358 32.500 -0.150 0.000 0.722 50 K HN 0.819 nan 8.250 nan 0.000 0.443 51 A N 1.141 123.832 122.820 -0.215 0.000 2.371 51 A HA 0.436 4.755 4.320 -0.002 0.000 0.311 51 A C -1.352 176.060 177.584 -0.286 0.000 1.068 51 A CA -0.914 51.002 52.037 -0.202 0.000 0.744 51 A CB 0.965 19.882 19.000 -0.137 0.000 1.239 51 A HN 0.226 nan 8.150 nan 0.000 0.435 52 N N 2.581 121.110 118.700 -0.285 0.000 2.767 52 N HA 0.269 5.008 4.740 -0.002 0.000 0.238 52 N C -0.797 174.632 175.510 -0.135 0.000 1.083 52 N CA -0.108 52.677 53.050 -0.442 0.000 0.964 52 N CB 0.417 38.676 38.487 -0.380 0.000 1.252 52 N HN 0.808 nan 8.380 nan 0.000 0.512 53 N N -0.663 117.949 118.700 -0.147 0.000 2.774 53 N HA 0.245 4.984 4.740 -0.002 0.000 0.264 53 N C -0.190 175.436 175.510 0.194 0.000 1.415 53 N CA -0.897 52.235 53.050 0.137 0.000 0.815 53 N CB 0.180 38.706 38.487 0.066 0.000 1.514 53 N HN 0.004 nan 8.380 nan 0.000 0.523 54 N N -0.926 117.946 118.700 0.287 0.000 2.375 54 N HA 0.075 4.814 4.740 -0.002 0.000 0.220 54 N C -0.546 175.064 175.510 0.168 0.000 1.170 54 N CA -0.050 53.165 53.050 0.275 0.000 0.833 54 N CB 0.004 38.637 38.487 0.242 0.000 1.069 54 N HN 0.609 nan 8.380 nan 0.000 0.479 55 K N -0.394 120.075 120.400 0.115 0.000 2.478 55 K HA 0.191 4.510 4.320 -0.002 0.000 0.205 55 K C -0.078 176.586 176.600 0.106 0.000 1.033 55 K CA -0.327 56.025 56.287 0.108 0.000 1.091 55 K CB 0.563 33.111 32.500 0.080 0.000 0.844 55 K HN 0.157 nan 8.250 nan 0.000 0.507 56 Q N 0.547 120.396 119.800 0.082 0.000 2.180 56 Q HA 0.418 4.756 4.340 -0.002 0.000 0.241 56 Q C -0.346 175.754 176.000 0.167 0.000 0.970 56 Q CA -0.440 55.382 55.803 0.032 0.000 0.919 56 Q CB 1.460 30.215 28.738 0.029 0.000 1.222 56 Q HN 0.220 nan 8.270 nan 0.000 0.482 57 W N -0.230 121.094 121.300 0.040 0.000 3.298 57 W HA 0.520 5.178 4.660 -0.003 0.000 0.302 57 W C -2.298 173.971 176.519 -0.416 0.000 1.255 57 W CA -0.818 56.444 57.345 -0.139 0.000 1.196 57 W CB 0.195 29.508 29.460 -0.245 0.000 1.364 57 W HN 0.530 nan 8.180 nan 0.000 0.566 58 L N 2.372 123.513 121.223 -0.136 0.000 2.333 58 L HA 0.545 4.883 4.340 -0.002 0.000 0.280 58 L C -0.454 176.441 176.870 0.043 0.000 1.004 58 L CA -0.238 54.339 54.840 -0.438 0.000 0.820 58 L CB 1.766 43.433 42.059 -0.653 0.000 1.247 58 L HN 0.510 nan 8.230 nan 0.000 0.416 59 E N 4.625 124.934 120.200 0.181 0.000 2.187 59 E HA 0.527 4.876 4.350 -0.002 0.000 0.268 59 E C -1.536 175.156 176.600 0.154 0.000 0.896 59 E CA -0.751 55.767 56.400 0.195 0.000 0.766 59 E CB 1.471 31.326 29.700 0.259 0.000 1.142 59 E HN 0.613 nan 8.360 nan 0.000 0.408 60 I N 3.634 124.293 120.570 0.149 0.000 2.389 60 I HA 0.170 4.339 4.170 -0.002 0.000 0.288 60 I C -0.634 175.534 176.117 0.085 0.000 0.999 60 I CA -0.631 60.723 61.300 0.090 0.000 1.129 60 I CB 1.685 39.701 38.000 0.027 0.000 1.288 60 I HN 0.393 nan 8.210 nan 0.000 0.444 61 D N 6.390 126.791 120.400 0.002 0.000 2.373 61 D HA 0.299 4.938 4.640 -0.002 0.000 0.227 61 D C 0.467 176.587 176.300 -0.300 0.000 1.091 61 D CA -0.211 53.587 54.000 -0.338 0.000 0.840 61 D CB 1.151 41.787 40.800 -0.273 0.000 1.060 61 D HN 0.461 nan 8.370 nan 0.000 0.502 62 L N 4.137 125.156 121.223 -0.340 0.000 2.599 62 L HA 0.122 4.461 4.340 -0.002 0.000 0.230 62 L C 1.487 178.232 176.870 -0.207 0.000 1.141 62 L CA 0.001 54.715 54.840 -0.211 0.000 0.877 62 L CB -0.357 41.609 42.059 -0.155 0.000 1.009 62 L HN 0.600 nan 8.230 nan 0.000 0.447 63 L N -1.822 119.225 121.223 -0.293 0.000 3.570 63 L HA -0.336 4.003 4.340 -0.002 0.000 0.382 63 L C 0.374 177.151 176.870 -0.155 0.000 0.698 63 L CA 1.749 56.468 54.840 -0.201 0.000 2.990 63 L CB -1.276 40.713 42.059 -0.116 0.000 0.731 63 L HN 0.458 nan 8.230 nan 0.000 0.725 64 K N -0.040 120.278 120.400 -0.136 0.000 2.480 64 K HA 0.761 5.080 4.320 -0.002 0.000 0.258 64 K C -0.488 176.060 176.600 -0.087 0.000 0.990 64 K CA -1.033 55.202 56.287 -0.087 0.000 0.857 64 K CB 2.092 34.561 32.500 -0.052 0.000 1.384 64 K HN 0.042 nan 8.250 nan 0.000 0.446 65 I N 1.746 122.283 120.570 -0.054 0.000 2.556 65 I HA 0.107 4.276 4.170 -0.002 0.000 0.284 65 I C -0.060 176.030 176.117 -0.044 0.000 1.114 65 I CA 0.123 61.396 61.300 -0.045 0.000 1.418 65 I CB 0.648 38.633 38.000 -0.026 0.000 1.394 65 I HN 0.553 nan 8.210 nan 0.000 0.552 66 K N 5.108 125.479 120.400 -0.049 0.000 2.409 66 K HA 0.454 4.773 4.320 -0.002 0.000 0.252 66 K C -0.862 175.713 176.600 -0.042 0.000 1.036 66 K CA -0.981 55.282 56.287 -0.041 0.000 0.871 66 K CB 1.956 34.432 32.500 -0.040 0.000 1.374 66 K HN 0.322 nan 8.250 nan 0.000 0.459 67 K N 2.167 122.551 120.400 -0.028 0.000 2.293 67 K HA 0.378 4.696 4.320 -0.002 0.000 0.267 67 K C -1.209 175.401 176.600 0.016 0.000 1.010 67 K CA -0.390 55.885 56.287 -0.019 0.000 0.875 67 K CB 0.504 32.994 32.500 -0.015 0.000 1.106 67 K HN 0.412 nan 8.250 nan 0.000 0.450 68 I N 4.043 124.620 120.570 0.011 0.000 2.339 68 I HA 0.120 4.288 4.170 -0.002 0.000 0.290 68 I C 1.185 177.432 176.117 0.217 0.000 0.994 68 I CA -0.340 61.011 61.300 0.085 0.000 1.191 68 I CB 1.932 39.940 38.000 0.013 0.000 1.343 68 I HN 0.716 nan 8.210 nan 0.000 0.458 69 T N 1.710 116.430 114.554 0.277 0.000 2.990 69 T HA 0.635 4.984 4.350 -0.002 0.000 0.250 69 T C 0.462 175.288 174.700 0.211 0.000 1.041 69 T CA 0.118 62.401 62.100 0.305 0.000 1.010 69 T CB 0.485 69.493 68.868 0.232 0.000 1.003 69 T HN 0.616 nan 8.240 nan 0.000 0.499 70 A N 0.331 123.212 122.820 0.101 0.000 2.599 70 A HA 0.809 5.128 4.320 -0.002 0.000 0.290 70 A C -1.983 175.513 177.584 -0.146 0.000 1.101 70 A CA -0.942 50.866 52.037 -0.382 0.000 0.674 70 A CB 1.165 19.783 19.000 -0.636 0.000 1.277 70 A HN 0.500 nan 8.150 nan 0.000 0.419 71 I N -0.095 120.265 120.570 -0.351 0.000 2.827 71 I HA 0.664 4.833 4.170 -0.002 0.000 0.298 71 I C -1.957 174.093 176.117 -0.111 0.000 1.235 71 I CA -0.996 60.246 61.300 -0.095 0.000 1.021 71 I CB 1.759 39.699 38.000 -0.099 0.000 1.259 71 I HN 0.629 nan 8.210 nan 0.000 0.427 72 I N 5.279 125.845 120.570 -0.005 0.000 2.466 72 I HA 0.340 4.509 4.170 -0.002 0.000 0.289 72 I C -0.374 175.696 176.117 -0.078 0.000 1.026 72 I CA -0.445 60.828 61.300 -0.044 0.000 1.078 72 I CB 2.347 40.338 38.000 -0.015 0.000 1.249 72 I HN 0.576 nan 8.210 nan 0.000 0.429 73 T N 2.629 117.152 114.554 -0.052 0.000 2.888 73 T HA 0.616 4.965 4.350 -0.002 0.000 0.284 73 T C -0.711 173.987 174.700 -0.003 0.000 1.017 73 T CA -0.670 61.401 62.100 -0.049 0.000 1.022 73 T CB 2.474 71.306 68.868 -0.061 0.000 1.013 73 T HN 0.647 nan 8.240 nan 0.000 0.465 74 Q N 0.744 120.553 119.800 0.015 0.000 2.421 74 Q HA 0.626 4.965 4.340 -0.002 0.000 0.280 74 Q C -0.111 175.949 176.000 0.099 0.000 1.085 74 Q CA -0.965 54.880 55.803 0.070 0.000 0.807 74 Q CB 2.020 30.792 28.738 0.056 0.000 1.405 74 Q HN 1.001 nan 8.270 nan 0.000 0.419 75 G N 0.009 108.883 108.800 0.124 0.000 2.695 75 G HA2 0.546 4.505 3.960 -0.002 0.000 0.213 75 G HA3 0.546 4.505 3.960 -0.002 0.000 0.213 75 G C -1.180 173.798 174.900 0.131 0.000 1.406 75 G CA -0.168 45.031 45.100 0.165 0.000 1.049 75 G HN 0.734 nan 8.290 nan 0.000 0.573 76 C N -0.895 118.484 119.300 0.132 0.000 3.046 76 C HA 0.698 5.157 4.460 -0.002 0.000 0.388 76 C C -0.936 174.112 174.990 0.096 0.000 1.041 76 C CA -1.036 58.046 59.018 0.106 0.000 1.241 76 C CB 0.599 28.380 27.740 0.069 0.000 1.638 76 C HN 0.817 nan 8.230 nan 0.000 0.539 77 K N 3.551 124.026 120.400 0.124 0.000 2.307 77 K HA 0.678 4.997 4.320 -0.002 0.000 0.263 77 K C -0.769 175.929 176.600 0.165 0.000 0.973 77 K CA 0.090 56.450 56.287 0.121 0.000 0.846 77 K CB 1.375 33.945 32.500 0.115 0.000 1.100 77 K HN 0.750 nan 8.250 nan 0.000 0.438 78 S N 5.799 121.603 115.700 0.173 0.000 2.659 78 S HA 0.462 4.931 4.470 -0.002 0.000 0.312 78 S C 0.275 175.015 174.600 0.233 0.000 1.114 78 S CA -0.606 57.771 58.200 0.295 0.000 1.063 78 S CB -0.052 63.423 63.200 0.458 0.000 0.996 78 S HN 0.845 nan 8.310 nan 0.000 0.478 79 L N 3.027 124.380 121.223 0.216 0.000 6.412 79 L HA -0.332 4.006 4.340 -0.002 0.000 0.053 79 L C 1.753 178.674 176.870 0.084 0.000 2.199 79 L CA 1.382 56.297 54.840 0.125 0.000 1.611 79 L CB -1.883 40.222 42.059 0.078 0.000 2.801 79 L HN 0.788 nan 8.230 nan 0.000 1.044 80 S N -1.497 114.236 115.700 0.055 0.000 2.603 80 S HA 0.098 4.566 4.470 -0.002 0.000 0.220 80 S C 0.610 175.242 174.600 0.054 0.000 0.967 80 S CA 0.581 58.807 58.200 0.044 0.000 0.920 80 S CB 0.290 63.503 63.200 0.022 0.000 0.773 80 S HN 0.422 nan 8.310 nan 0.000 0.529 81 S N 1.714 117.455 115.700 0.068 0.000 2.523 81 S HA 0.294 4.763 4.470 -0.002 0.000 0.275 81 S C -0.551 174.077 174.600 0.046 0.000 1.281 81 S CA -0.481 57.745 58.200 0.044 0.000 1.050 81 S CB 0.608 63.825 63.200 0.028 0.000 0.937 81 S HN 0.467 nan 8.310 nan 0.000 0.492 82 E N 3.875 124.098 120.200 0.037 0.000 2.149 82 E HA 0.354 4.703 4.350 -0.002 0.000 0.255 82 E C -1.017 175.590 176.600 0.012 0.000 0.888 82 E CA -0.124 56.330 56.400 0.089 0.000 0.742 82 E CB 1.220 31.009 29.700 0.148 0.000 1.164 82 E HN 0.571 nan 8.360 nan 0.000 0.422 83 M N 3.087 122.695 119.600 0.013 0.000 2.535 83 M HA 0.591 5.070 4.480 -0.002 0.000 0.314 83 M C -1.160 175.173 176.300 0.054 0.000 1.153 83 M CA -1.015 54.208 55.300 -0.127 0.000 0.924 83 M CB 1.408 33.894 32.600 -0.190 0.000 1.710 83 M HN 0.373 nan 8.290 nan 0.000 0.451 84 Y N -1.568 118.749 120.300 0.028 0.000 2.638 84 Y HA 0.612 5.161 4.550 -0.002 0.000 0.334 84 Y C -1.638 174.338 175.900 0.128 0.000 1.182 84 Y CA -1.603 56.531 58.100 0.056 0.000 1.102 84 Y CB 0.291 38.792 38.460 0.069 0.000 1.343 84 Y HN 0.351 nan 8.280 nan 0.000 0.463 85 V N 3.959 124.069 119.914 0.326 0.000 2.455 85 V HA 0.190 4.309 4.120 -0.002 0.000 0.273 85 V C 0.808 177.149 176.094 0.412 0.000 1.045 85 V CA -0.361 62.145 62.300 0.344 0.000 0.976 85 V CB 1.165 33.152 31.823 0.273 0.000 0.993 85 V HN 0.914 nan 8.190 nan 0.000 0.475 86 K N 2.539 123.164 120.400 0.374 0.000 2.186 86 K HA 0.069 4.387 4.320 -0.002 0.000 0.202 86 K C 0.712 177.477 176.600 0.275 0.000 1.052 86 K CA 0.985 57.460 56.287 0.314 0.000 0.965 86 K CB 0.334 32.958 32.500 0.208 0.000 0.746 86 K HN 0.801 nan 8.250 nan 0.000 0.457 87 S N -0.947 114.939 115.700 0.309 0.000 2.588 87 S HA 0.545 5.014 4.470 -0.002 0.000 0.269 87 S C -1.271 173.571 174.600 0.403 0.000 1.157 87 S CA -1.053 57.297 58.200 0.250 0.000 0.824 87 S CB 1.223 64.491 63.200 0.114 0.000 1.126 87 S HN 0.242 nan 8.310 nan 0.000 0.464 88 Y N -2.033 118.431 120.300 0.273 0.000 2.779 88 Y HA 0.814 5.362 4.550 -0.002 0.000 0.340 88 Y C -0.693 175.440 175.900 0.389 0.000 1.252 88 Y CA -0.643 57.632 58.100 0.292 0.000 1.072 88 Y CB 0.535 39.153 38.460 0.264 0.000 1.343 88 Y HN 1.048 nan 8.280 nan 0.000 0.450 89 T N -0.170 114.708 114.554 0.541 0.000 2.916 89 T HA 0.814 5.163 4.350 -0.002 0.000 0.292 89 T C -1.229 173.833 174.700 0.604 0.000 1.064 89 T CA -0.787 61.646 62.100 0.555 0.000 1.011 89 T CB 2.044 71.157 68.868 0.408 0.000 1.152 89 T HN 0.695 nan 8.240 nan 0.000 0.510 90 I N 1.178 122.154 120.570 0.676 0.000 2.509 90 I HA 0.422 4.591 4.170 -0.002 0.000 0.293 90 I C -0.198 176.336 176.117 0.694 0.000 1.020 90 I CA -0.628 60.994 61.300 0.536 0.000 1.088 90 I CB 1.814 40.031 38.000 0.362 0.000 1.267 90 I HN 0.817 nan 8.210 nan 0.000 0.430 91 H N 5.235 124.488 119.070 0.304 0.000 2.690 91 H HA 0.588 5.142 4.556 -0.002 0.000 0.368 91 H C -1.318 174.296 175.328 0.478 0.000 1.150 91 H CA -0.653 55.576 56.048 0.301 0.000 1.174 91 H CB 2.884 32.736 29.762 0.151 0.000 1.684 91 H HN 0.538 nan 8.280 nan 0.000 0.538 92 Y N -0.635 119.940 120.300 0.459 0.000 2.609 92 Y HA 0.674 5.223 4.550 -0.002 0.000 0.342 92 Y C -0.754 175.212 175.900 0.110 0.000 1.058 92 Y CA -1.135 57.172 58.100 0.344 0.000 1.055 92 Y CB 1.885 40.435 38.460 0.149 0.000 1.292 92 Y HN 0.490 nan 8.280 nan 0.000 0.476 93 S N -0.266 115.453 115.700 0.032 0.000 2.537 93 S HA 0.316 4.785 4.470 -0.002 0.000 0.271 93 S C -0.455 174.104 174.600 -0.067 0.000 1.148 93 S CA -0.605 57.381 58.200 -0.356 0.000 0.868 93 S CB 1.743 64.147 63.200 -1.327 0.000 1.115 93 S HN 0.889 nan 8.310 nan 0.000 0.461 94 E N 1.372 121.528 120.200 -0.073 0.000 2.140 94 E HA 0.042 4.390 4.350 -0.002 0.000 0.191 94 E C 1.298 177.940 176.600 0.069 0.000 0.973 94 E CA 0.566 56.985 56.400 0.031 0.000 0.829 94 E CB 0.137 29.838 29.700 0.001 0.000 0.781 94 E HN 0.619 nan 8.360 nan 0.000 0.466 95 Q N -1.196 118.547 119.800 -0.096 0.000 2.392 95 Q HA 0.114 4.453 4.340 -0.002 0.000 0.219 95 Q C 1.008 176.775 176.000 -0.389 0.000 0.895 95 Q CA 0.573 56.308 55.803 -0.113 0.000 0.929 95 Q CB 1.358 30.003 28.738 -0.156 0.000 1.077 95 Q HN 0.365 nan 8.270 nan 0.000 0.532 96 G N 0.038 108.336 108.800 -0.837 0.000 2.176 96 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.232 96 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.232 96 G C 0.768 175.148 174.900 -0.866 0.000 0.986 96 G CA 0.436 44.662 45.100 -1.457 0.000 0.643 96 G HN 0.227 nan 8.290 nan 0.000 0.522 97 V N -0.138 119.390 119.914 -0.644 0.000 2.690 97 V HA 0.281 4.399 4.120 -0.002 0.000 0.240 97 V C 1.001 176.861 176.094 -0.390 0.000 1.078 97 V CA 1.170 63.255 62.300 -0.359 0.000 1.102 97 V CB 0.170 31.862 31.823 -0.217 0.000 0.800 97 V HN 0.297 nan 8.190 nan 0.000 0.479 98 E N -0.085 119.818 120.200 -0.494 0.000 2.174 98 E HA 0.266 4.615 4.350 -0.002 0.000 0.282 98 E C -1.573 174.656 176.600 -0.617 0.000 0.992 98 E CA -0.283 55.897 56.400 -0.366 0.000 0.803 98 E CB 1.338 30.895 29.700 -0.239 0.000 1.090 98 E HN 0.388 nan 8.360 nan 0.000 0.396 99 W N 1.896 123.095 121.300 -0.168 0.000 2.551 99 W HA 0.375 5.034 4.660 -0.002 0.000 0.330 99 W C 0.342 176.678 176.519 -0.304 0.000 1.063 99 W CA -0.726 56.499 57.345 -0.200 0.000 1.222 99 W CB 1.175 30.567 29.460 -0.115 0.000 1.349 99 W HN 0.127 nan 8.180 nan 0.000 0.536 100 K N 4.277 124.507 120.400 -0.283 0.000 2.323 100 K HA 0.476 4.795 4.320 -0.002 0.000 0.259 100 K C -2.597 173.628 176.600 -0.625 0.000 0.947 100 K CA -2.388 53.584 56.287 -0.524 0.000 0.819 100 K CB 1.479 33.508 32.500 -0.785 0.000 1.109 100 K HN -0.016 nan 8.250 nan 0.000 0.429 101 P HA 0.058 nan 4.420 nan 0.000 0.278 101 P C -1.142 176.189 177.300 0.052 0.000 1.238 101 P CA -0.365 62.495 63.100 -0.400 0.000 0.794 101 P CB 0.504 31.980 31.700 -0.374 0.000 0.955 102 Y N 4.329 124.791 120.300 0.270 0.000 2.335 102 Y HA 0.312 4.860 4.550 -0.003 0.000 0.331 102 Y C 0.472 176.524 175.900 0.253 0.000 1.094 102 Y CA 0.292 58.629 58.100 0.396 0.000 1.253 102 Y CB 0.703 39.445 38.460 0.470 0.000 1.203 102 Y HN 0.369 nan 8.280 nan 0.000 0.508 103 R N 5.596 125.783 120.500 -0.522 0.000 2.680 103 R HA 0.513 4.851 4.340 -0.002 0.000 0.269 103 R C -1.670 174.343 176.300 -0.478 0.000 1.026 103 R CA -1.144 54.743 56.100 -0.354 0.000 0.889 103 R CB 1.365 31.581 30.300 -0.141 0.000 1.241 103 R HN 0.580 nan 8.270 nan 0.000 0.463 104 L N 1.794 122.868 121.223 -0.247 0.000 2.464 104 L HA 0.224 4.562 4.340 -0.002 0.000 0.264 104 L C 0.727 177.538 176.870 -0.098 0.000 1.199 104 L CA -0.559 54.197 54.840 -0.140 0.000 0.818 104 L CB 0.414 42.445 42.059 -0.047 0.000 1.102 104 L HN 0.626 nan 8.230 nan 0.000 0.473 105 K N 2.160 122.529 120.400 -0.052 0.000 2.366 105 K HA -0.065 4.254 4.320 -0.002 0.000 0.279 105 K C 0.442 177.025 176.600 -0.027 0.000 1.098 105 K CA 1.016 57.284 56.287 -0.032 0.000 1.087 105 K CB 0.058 32.554 32.500 -0.007 0.000 0.901 105 K HN 0.845 nan 8.250 nan 0.000 0.463 106 S N 1.040 116.721 115.700 -0.032 0.000 2.903 106 S HA -0.135 4.333 4.470 -0.002 0.000 0.270 106 S C -0.575 174.007 174.600 -0.029 0.000 1.366 106 S CA 0.561 58.746 58.200 -0.025 0.000 0.991 106 S CB -2.331 60.859 63.200 -0.016 0.000 1.237 106 S HN 0.829 nan 8.310 nan 0.000 0.712 107 S N 0.796 116.470 115.700 -0.043 0.000 2.499 107 S HA 0.712 5.180 4.470 -0.002 0.000 0.279 107 S C 0.541 175.120 174.600 -0.035 0.000 1.219 107 S CA -0.157 58.018 58.200 -0.042 0.000 1.062 107 S CB 1.518 64.682 63.200 -0.061 0.000 0.978 107 S HN 0.761 nan 8.310 nan 0.000 0.489 108 M N 3.233 122.819 119.600 -0.024 0.000 2.371 108 M HA 0.360 4.838 4.480 -0.002 0.000 0.246 108 M C -0.998 175.293 176.300 -0.013 0.000 1.103 108 M CA 0.355 55.644 55.300 -0.018 0.000 1.010 108 M CB 0.223 32.815 32.600 -0.013 0.000 1.457 108 M HN 0.541 nan 8.290 nan 0.000 0.486 109 V N 0.132 120.037 119.914 -0.014 0.000 3.040 109 V HA 0.378 4.496 4.120 -0.002 0.000 0.312 109 V C -0.802 175.291 176.094 -0.001 0.000 1.115 109 V CA -1.166 61.132 62.300 -0.002 0.000 0.998 109 V CB 2.081 33.904 31.823 -0.000 0.000 1.042 109 V HN -0.003 nan 8.190 nan 0.000 0.433 110 D N 2.444 122.862 120.400 0.030 0.000 2.424 110 D HA 0.127 4.766 4.640 -0.002 0.000 0.244 110 D C 0.155 176.483 176.300 0.046 0.000 1.134 110 D CA 0.068 54.108 54.000 0.067 0.000 0.881 110 D CB 0.617 41.499 40.800 0.138 0.000 1.191 110 D HN 0.234 nan 8.370 nan 0.000 0.445 111 K N 2.885 123.316 120.400 0.052 0.000 2.349 111 K HA 0.203 4.521 4.320 -0.002 0.000 0.289 111 K C -0.328 176.192 176.600 -0.134 0.000 1.064 111 K CA -0.264 55.977 56.287 -0.077 0.000 0.947 111 K CB 0.179 32.630 32.500 -0.082 0.000 1.007 111 K HN 0.465 nan 8.250 nan 0.000 0.478 112 I N 6.023 126.487 120.570 -0.177 0.000 2.304 112 I HA 0.147 4.316 4.170 -0.002 0.000 0.291 112 I C -0.079 175.863 176.117 -0.292 0.000 1.018 112 I CA -0.648 60.579 61.300 -0.121 0.000 1.260 112 I CB 0.401 38.378 38.000 -0.038 0.000 1.390 112 I HN 0.344 nan 8.210 nan 0.000 0.475 113 F N 4.606 124.408 119.950 -0.247 0.000 2.375 113 F HA 0.265 4.790 4.527 -0.003 0.000 0.333 113 F C 0.922 176.494 175.800 -0.379 0.000 1.104 113 F CA -0.618 57.150 58.000 -0.386 0.000 1.149 113 F CB 0.662 39.225 39.000 -0.728 0.000 1.190 113 F HN 0.354 nan 8.300 nan 0.000 0.533 114 E N 1.631 121.832 120.200 0.002 0.000 2.259 114 E HA 0.267 4.616 4.350 -0.002 0.000 0.281 114 E C 0.440 177.119 176.600 0.131 0.000 1.037 114 E CA -0.108 56.322 56.400 0.050 0.000 0.854 114 E CB 1.262 30.997 29.700 0.059 0.000 1.051 114 E HN 0.823 nan 8.360 nan 0.000 0.409 115 G N 3.280 112.207 108.800 0.213 0.000 3.022 115 G HA2 0.144 4.102 3.960 -0.002 0.000 0.157 115 G HA3 0.144 4.102 3.960 -0.002 0.000 0.157 115 G C 0.075 175.100 174.900 0.207 0.000 1.468 115 G CA -0.475 44.829 45.100 0.340 0.000 1.058 115 G HN 0.415 nan 8.290 nan 0.000 0.581 116 N N -0.890 117.927 118.700 0.196 0.000 2.463 116 N HA 0.440 5.178 4.740 -0.002 0.000 0.270 116 N C 0.715 176.174 175.510 -0.086 0.000 1.205 116 N CA 0.328 53.401 53.050 0.039 0.000 0.974 116 N CB 1.441 39.923 38.487 -0.007 0.000 1.197 116 N HN 0.517 nan 8.380 nan 0.000 0.504 117 T N -3.796 110.579 114.554 -0.299 0.000 3.058 117 T HA 0.256 4.605 4.350 -0.002 0.000 0.278 117 T C -0.298 174.002 174.700 -0.667 0.000 0.974 117 T CA -0.332 61.567 62.100 -0.335 0.000 0.893 117 T CB -0.541 68.264 68.868 -0.106 0.000 1.138 117 T HN 0.673 nan 8.240 nan 0.000 0.529 118 N N -0.180 117.992 118.700 -0.881 0.000 3.039 118 N HA 0.320 5.058 4.740 -0.002 0.000 0.257 118 N C 0.538 175.749 175.510 -0.498 0.000 1.497 118 N CA -0.134 52.537 53.050 -0.631 0.000 0.861 118 N CB 0.811 39.161 38.487 -0.229 0.000 1.479 118 N HN -0.023 nan 8.380 nan 0.000 0.547 119 T N -4.421 110.074 114.554 -0.099 0.000 3.081 119 T HA 0.167 4.515 4.350 -0.002 0.000 0.255 119 T C 0.998 175.735 174.700 0.062 0.000 1.113 119 T CA 0.952 63.098 62.100 0.076 0.000 1.082 119 T CB -0.046 68.919 68.868 0.161 0.000 0.939 119 T HN 0.466 nan 8.240 nan 0.000 0.506 120 K N 1.221 121.636 120.400 0.024 0.000 2.424 120 K HA 0.423 4.742 4.320 -0.002 0.000 0.198 120 K C 1.234 177.865 176.600 0.051 0.000 1.190 120 K CA 0.319 56.635 56.287 0.049 0.000 0.935 120 K CB -0.077 32.436 32.500 0.023 0.000 1.087 120 K HN 0.337 nan 8.250 nan 0.000 0.524 121 G N 0.867 109.670 108.800 0.004 0.000 2.559 121 G HA2 0.045 4.003 3.960 -0.002 0.000 0.235 121 G HA3 0.045 4.003 3.960 -0.002 0.000 0.235 121 G C -0.876 174.124 174.900 0.167 0.000 1.266 121 G CA -0.068 45.036 45.100 0.006 0.000 0.847 121 G HN 0.341 nan 8.290 nan 0.000 0.583 122 H N -0.634 118.437 119.070 0.001 0.000 2.467 122 H HA 0.497 5.052 4.556 -0.002 0.000 0.326 122 H C -0.312 175.020 175.328 0.006 0.000 1.094 122 H CA -0.760 55.294 56.048 0.011 0.000 1.253 122 H CB 1.712 31.484 29.762 0.017 0.000 1.439 122 H HN 0.191 nan 8.280 nan 0.000 0.479 123 V N 4.105 124.092 119.914 0.122 0.000 2.407 123 V HA 0.255 4.373 4.120 -0.002 0.000 0.291 123 V C 0.066 176.173 176.094 0.022 0.000 1.018 123 V CA -0.887 61.459 62.300 0.077 0.000 0.842 123 V CB 1.609 33.490 31.823 0.097 0.000 0.996 123 V HN 0.585 nan 8.190 nan 0.000 0.426 124 K N 4.269 124.647 120.400 -0.037 0.000 2.206 124 K HA 0.558 4.877 4.320 -0.002 0.000 0.264 124 K C -0.661 175.789 176.600 -0.249 0.000 0.967 124 K CA -0.466 55.697 56.287 -0.206 0.000 0.844 124 K CB 1.189 33.495 32.500 -0.322 0.000 1.099 124 K HN 0.789 nan 8.250 nan 0.000 0.441 125 N N 2.631 121.102 118.700 -0.381 0.000 2.284 125 N HA 0.381 5.119 4.740 -0.002 0.000 0.300 125 N C -1.482 173.629 175.510 -0.665 0.000 1.047 125 N CA -0.667 52.206 53.050 -0.295 0.000 0.821 125 N CB 1.148 39.568 38.487 -0.112 0.000 1.337 125 N HN 0.232 nan 8.380 nan 0.000 0.482 126 F N 1.307 121.113 119.950 -0.240 0.000 2.432 126 F HA 0.494 5.020 4.527 -0.002 0.000 0.329 126 F C -0.245 175.428 175.800 -0.212 0.000 1.076 126 F CA -0.551 57.288 58.000 -0.268 0.000 1.018 126 F CB 0.715 39.660 39.000 -0.092 0.000 1.201 126 F HN 0.285 nan 8.300 nan 0.000 0.489 127 F N 1.294 121.361 119.950 0.196 0.000 2.404 127 F HA 0.410 4.936 4.527 -0.002 0.000 0.354 127 F C -0.320 175.611 175.800 0.217 0.000 1.122 127 F CA -1.149 56.924 58.000 0.122 0.000 1.080 127 F CB 0.988 39.927 39.000 -0.102 0.000 1.131 127 F HN 0.366 nan 8.300 nan 0.000 0.471 128 N N 3.898 122.900 118.700 0.503 0.000 2.571 128 N HA 0.292 5.031 4.740 -0.002 0.000 0.286 128 N C -2.687 173.028 175.510 0.340 0.000 1.138 128 N CA -1.286 51.968 53.050 0.340 0.000 0.859 128 N CB 1.965 40.589 38.487 0.230 0.000 1.414 128 N HN 0.260 nan 8.380 nan 0.000 0.529 129 P HA 0.212 nan 4.420 nan 0.000 0.270 129 P C -2.742 174.739 177.300 0.302 0.000 1.223 129 P CA -0.841 62.397 63.100 0.229 0.000 0.785 129 P CB 0.126 31.909 31.700 0.139 0.000 0.923 130 P HA 0.244 nan 4.420 nan 0.000 0.273 130 P C -0.215 177.089 177.300 0.006 0.000 1.250 130 P CA -0.075 63.117 63.100 0.154 0.000 0.793 130 P CB 0.677 32.446 31.700 0.115 0.000 1.011 131 I N 1.175 121.638 120.570 -0.178 0.000 2.336 131 I HA 0.301 4.469 4.170 -0.002 0.000 0.292 131 I C 0.283 176.246 176.117 -0.256 0.000 0.991 131 I CA -0.521 60.540 61.300 -0.398 0.000 1.227 131 I CB 0.656 38.229 38.000 -0.711 0.000 1.366 131 I HN 0.093 nan 8.210 nan 0.000 0.466 132 I N 6.949 127.383 120.570 -0.228 0.000 2.405 132 I HA 0.407 4.575 4.170 -0.002 0.000 0.280 132 I C -0.191 175.878 176.117 -0.080 0.000 1.027 132 I CA 0.058 61.288 61.300 -0.117 0.000 1.161 132 I CB 0.808 38.766 38.000 -0.071 0.000 1.300 132 I HN 0.682 nan 8.210 nan 0.000 0.463 133 S N 4.984 120.652 115.700 -0.053 0.000 2.671 133 S HA 0.433 4.901 4.470 -0.002 0.000 0.270 133 S C 0.061 174.659 174.600 -0.003 0.000 1.166 133 S CA -0.920 57.290 58.200 0.017 0.000 0.868 133 S CB 2.291 65.569 63.200 0.131 0.000 1.190 133 S HN 0.592 nan 8.310 nan 0.000 0.494 134 R N -0.896 119.615 120.500 0.018 0.000 2.167 134 R HA 0.416 4.755 4.340 -0.002 0.000 0.201 134 R C -0.698 175.466 176.300 -0.227 0.000 1.024 134 R CA 0.358 56.385 56.100 -0.122 0.000 1.053 134 R CB 0.092 30.296 30.300 -0.161 0.000 0.987 134 R HN 0.557 nan 8.270 nan 0.000 0.493 135 F N 0.452 120.421 119.950 0.031 0.000 2.480 135 F HA 0.469 4.995 4.527 -0.002 0.000 0.329 135 F C -0.227 175.738 175.800 0.274 0.000 1.091 135 F CA -0.972 57.112 58.000 0.140 0.000 0.972 135 F CB 1.771 40.845 39.000 0.123 0.000 1.150 135 F HN -0.119 nan 8.300 nan 0.000 0.467 136 I N 2.919 123.757 120.570 0.448 0.000 2.582 136 I HA 0.527 4.696 4.170 -0.002 0.000 0.292 136 I C -1.227 175.043 176.117 0.255 0.000 1.066 136 I CA -0.398 61.111 61.300 0.348 0.000 1.053 136 I CB 1.493 39.586 38.000 0.155 0.000 1.241 136 I HN 0.551 nan 8.210 nan 0.000 0.421 137 R N 5.777 126.386 120.500 0.181 0.000 2.561 137 R HA 0.677 5.016 4.340 -0.002 0.000 0.297 137 R C -1.571 174.754 176.300 0.041 0.000 0.969 137 R CA -0.934 55.153 56.100 -0.023 0.000 0.879 137 R CB 2.294 32.347 30.300 -0.412 0.000 1.178 137 R HN 0.371 nan 8.270 nan 0.000 0.445 138 V N 5.098 125.033 119.914 0.036 0.000 2.383 138 V HA 0.352 4.470 4.120 -0.002 0.000 0.275 138 V C -0.054 176.107 176.094 0.111 0.000 1.036 138 V CA -0.546 61.791 62.300 0.062 0.000 0.889 138 V CB 1.363 33.158 31.823 -0.046 0.000 0.985 138 V HN 0.581 nan 8.190 nan 0.000 0.459 139 I N 7.944 128.617 120.570 0.170 0.000 2.388 139 I HA 0.369 4.537 4.170 -0.002 0.000 0.281 139 I C -2.352 173.946 176.117 0.301 0.000 1.046 139 I CA -1.839 59.565 61.300 0.174 0.000 1.187 139 I CB 1.660 39.665 38.000 0.009 0.000 1.351 139 I HN 0.449 nan 8.210 nan 0.000 0.472 140 P HA 0.074 nan 4.420 nan 0.000 0.265 140 P C 0.130 177.706 177.300 0.461 0.000 1.193 140 P CA -0.069 63.270 63.100 0.398 0.000 0.765 140 P CB 0.895 32.776 31.700 0.302 0.000 0.823 141 K N 0.531 121.200 120.400 0.450 0.000 2.344 141 K HA 0.142 4.460 4.320 -0.002 0.000 0.200 141 K C 0.808 177.485 176.600 0.128 0.000 1.132 141 K CA 1.079 57.553 56.287 0.312 0.000 0.935 141 K CB 0.122 32.745 32.500 0.204 0.000 1.089 141 K HN 0.590 nan 8.250 nan 0.000 0.496 142 T N -1.305 113.313 114.554 0.108 0.000 2.903 142 T HA 0.642 4.991 4.350 -0.002 0.000 0.299 142 T C -1.141 173.587 174.700 0.047 0.000 1.093 142 T CA -0.936 60.992 62.100 -0.287 0.000 1.002 142 T CB 1.661 70.407 68.868 -0.205 0.000 1.127 142 T HN 0.264 nan 8.240 nan 0.000 0.488 143 W N 0.611 121.908 121.300 -0.005 0.000 2.961 143 W HA 0.761 5.420 4.660 -0.002 0.000 0.368 143 W C -1.477 174.933 176.519 -0.182 0.000 1.213 143 W CA -1.069 56.232 57.345 -0.073 0.000 1.173 143 W CB 0.851 30.247 29.460 -0.108 0.000 1.487 143 W HN 0.799 nan 8.180 nan 0.000 0.585 144 N N 0.667 119.291 118.700 -0.127 0.000 2.483 144 N HA 0.277 5.016 4.740 -0.002 0.000 0.267 144 N C 0.333 175.714 175.510 -0.214 0.000 0.998 144 N CA 0.049 52.881 53.050 -0.363 0.000 0.918 144 N CB 1.218 39.067 38.487 -1.064 0.000 1.215 144 N HN 0.722 nan 8.380 nan 0.000 0.500 145 Q N 0.095 119.876 119.800 -0.032 0.000 2.540 145 Q HA -0.257 4.081 4.340 -0.002 0.000 0.186 145 Q C -0.735 175.267 176.000 0.004 0.000 2.876 145 Q CA 1.687 57.479 55.803 -0.019 0.000 0.213 145 Q CB -1.377 27.303 28.738 -0.096 0.000 0.199 145 Q HN 0.561 nan 8.270 nan 0.000 0.403 146 S N -1.031 114.605 115.700 -0.106 0.000 2.579 146 S HA 0.633 5.102 4.470 -0.002 0.000 0.272 146 S C -1.140 173.199 174.600 -0.435 0.000 1.141 146 S CA -0.677 57.334 58.200 -0.315 0.000 0.843 146 S CB 1.387 64.371 63.200 -0.359 0.000 1.122 146 S HN 0.289 nan 8.310 nan 0.000 0.468 147 I N 2.993 123.125 120.570 -0.731 0.000 2.329 147 I HA 0.239 4.407 4.170 -0.002 0.000 0.295 147 I C -0.241 175.477 176.117 -0.664 0.000 1.109 147 I CA 0.527 61.412 61.300 -0.691 0.000 1.297 147 I CB 0.575 38.023 38.000 -0.921 0.000 1.433 147 I HN 0.399 nan 8.210 nan 0.000 0.509 148 T N 7.100 121.410 114.554 -0.407 0.000 2.893 148 T HA 0.671 5.020 4.350 -0.002 0.000 0.293 148 T C -0.434 174.196 174.700 -0.117 0.000 1.027 148 T CA -0.566 61.315 62.100 -0.364 0.000 0.988 148 T CB 1.945 70.626 68.868 -0.311 0.000 1.043 148 T HN 0.258 nan 8.240 nan 0.000 0.461 149 L N 2.007 123.228 121.223 -0.003 0.000 2.415 149 L HA 0.708 5.047 4.340 -0.002 0.000 0.256 149 L C -0.724 176.231 176.870 0.142 0.000 1.010 149 L CA -0.951 53.963 54.840 0.123 0.000 0.826 149 L CB 2.633 44.840 42.059 0.246 0.000 1.405 149 L HN 0.442 nan 8.230 nan 0.000 0.410 150 R N 2.290 122.845 120.500 0.091 0.000 2.515 150 R HA 0.690 5.028 4.340 -0.002 0.000 0.278 150 R C -1.816 174.487 176.300 0.004 0.000 1.107 150 R CA -0.601 55.537 56.100 0.064 0.000 0.945 150 R CB 2.396 32.737 30.300 0.068 0.000 1.219 150 R HN 0.445 nan 8.270 nan 0.000 0.434 151 L N -0.726 120.485 121.223 -0.021 0.000 2.502 151 L HA 0.807 5.146 4.340 -0.002 0.000 0.253 151 L C -1.144 175.670 176.870 -0.093 0.000 1.070 151 L CA -0.892 53.907 54.840 -0.068 0.000 0.871 151 L CB 1.764 43.782 42.059 -0.069 0.000 1.487 151 L HN 0.478 nan 8.230 nan 0.000 0.408 152 E N -0.124 120.009 120.200 -0.113 0.000 2.366 152 E HA 0.793 5.141 4.350 -0.002 0.000 0.278 152 E C -2.039 174.426 176.600 -0.224 0.000 0.923 152 E CA -0.363 55.913 56.400 -0.208 0.000 0.761 152 E CB 2.006 31.550 29.700 -0.260 0.000 1.231 152 E HN 0.792 nan 8.360 nan 0.000 0.443 153 L N 3.166 124.172 121.223 -0.362 0.000 2.354 153 L HA 0.655 4.994 4.340 -0.002 0.000 0.269 153 L C -0.928 175.650 176.870 -0.487 0.000 1.005 153 L CA -0.923 53.783 54.840 -0.223 0.000 0.819 153 L CB 1.161 43.162 42.059 -0.096 0.000 1.311 153 L HN 0.533 nan 8.230 nan 0.000 0.423 154 F N 0.304 120.241 119.950 -0.023 0.000 2.551 154 F HA 0.854 5.380 4.527 -0.002 0.000 0.316 154 F C 0.626 176.442 175.800 0.026 0.000 1.089 154 F CA -0.375 57.619 58.000 -0.011 0.000 0.915 154 F CB 2.241 41.217 39.000 -0.040 0.000 1.186 154 F HN 0.528 nan 8.300 nan 0.000 0.456 155 G N -0.156 108.752 108.800 0.180 0.000 2.392 155 G HA2 0.482 4.441 3.960 -0.002 0.000 0.260 155 G HA3 0.482 4.441 3.960 -0.002 0.000 0.260 155 G C -1.745 173.206 174.900 0.085 0.000 1.226 155 G CA -0.186 44.989 45.100 0.125 0.000 0.913 155 G HN 1.305 nan 8.290 nan 0.000 0.483 156 c N -1.367 117.266 118.600 0.054 0.000 3.306 156 c HA 0.760 5.329 4.570 -0.002 0.000 0.335 156 c C -1.152 172.954 174.090 0.027 0.000 1.382 156 c CA -1.084 55.273 56.329 0.046 0.000 1.254 156 c CB 1.269 43.817 42.510 0.063 0.000 1.555 156 c HN 0.781 nan 8.230 nan 0.000 0.463 157 D N 0.502 120.926 120.400 0.041 0.000 2.362 157 D HA 0.551 5.189 4.640 -0.002 0.000 0.242 157 D C -0.146 176.177 176.300 0.037 0.000 1.132 157 D CA 0.440 54.465 54.000 0.041 0.000 0.907 157 D CB 1.182 42.022 40.800 0.066 0.000 1.195 157 D HN 0.609 nan 8.370 nan 0.000 0.429 158 I N 0.731 121.300 120.570 -0.001 0.000 3.100 158 I HA 0.428 4.596 4.170 -0.002 0.000 0.312 158 I C -0.760 175.347 176.117 -0.017 0.000 1.063 158 I CA -0.637 60.589 61.300 -0.124 0.000 1.031 158 I CB 1.316 39.239 38.000 -0.128 0.000 1.243 158 I HN 0.407 nan 8.210 nan 0.000 0.483 159 Y N 0.000 120.302 120.300 0.003 0.000 2.660 159 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 159 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 159 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758