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 3gfi_1_A DATA FIRST_RESID 6 DATA SEQUENCE SNENRIQIMS TIAKIYRAMS RELNRRLGEL NLSYLDFLVL RATSDGPKTM DATA SEQUENCE AYLANRYFVT QSAITASVDK LEEMGLVVRV RDREDRRKIL IEITEKGLET DATA SEQUENCE FNKGIEIYKK LANEVTGDLS EDEVILVLDK ISKILKRIEE ISQ 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.600 174.600 0.000 0.000 1.055 6 S CA 0.000 58.200 58.200 0.000 0.000 1.107 6 S CB 0.000 63.200 63.200 0.000 0.000 0.593 7 N N 0.046 118.747 118.700 0.000 0.000 2.653 7 N HA 0.412 5.152 4.740 0.000 0.000 0.294 7 N C 0.946 176.457 175.510 0.000 0.000 1.305 7 N CA -0.209 52.841 53.050 0.000 0.000 0.827 7 N CB 1.178 39.665 38.487 0.001 0.000 1.415 7 N HN 0.413 nan 8.380 nan 0.000 0.546 8 E N 0.075 120.275 120.200 0.000 0.000 2.472 8 E HA -0.120 4.230 4.350 0.000 0.000 0.200 8 E C 0.336 176.936 176.600 0.001 0.000 1.046 8 E CA 0.958 57.358 56.400 0.000 0.000 0.871 8 E CB -0.120 29.580 29.700 0.000 0.000 0.806 8 E HN 0.409 nan 8.360 nan 0.000 0.533 9 N N 1.271 119.971 118.700 0.001 0.000 2.309 9 N HA -0.081 4.659 4.740 0.000 0.000 0.182 9 N C 1.505 177.016 175.510 0.002 0.000 1.018 9 N CA 0.871 53.922 53.050 0.002 0.000 0.876 9 N CB -0.144 38.344 38.487 0.002 0.000 0.972 9 N HN 0.319 nan 8.380 nan 0.000 0.434 10 R N 0.669 121.170 120.500 0.001 0.000 2.075 10 R HA 0.047 4.387 4.340 0.000 0.000 0.232 10 R C 2.231 178.531 176.300 0.001 0.000 1.126 10 R CA 0.745 56.846 56.100 0.001 0.000 0.963 10 R CB -0.293 30.007 30.300 0.001 0.000 0.858 10 R HN 0.216 nan 8.270 nan 0.000 0.435 11 I N 0.796 121.366 120.570 0.000 0.000 2.546 11 I HA -0.226 3.944 4.170 0.000 0.000 0.255 11 I C 1.736 177.853 176.117 0.001 0.000 1.163 11 I CA 1.138 62.438 61.300 -0.001 0.000 1.457 11 I CB 0.112 38.111 38.000 -0.001 0.000 1.092 11 I HN 0.173 nan 8.210 nan 0.000 0.434 12 Q N 0.683 120.484 119.800 0.002 0.000 2.124 12 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 12 Q C 2.242 178.245 176.000 0.005 0.000 0.977 12 Q CA 1.607 57.413 55.803 0.004 0.000 0.850 12 Q CB -0.223 28.517 28.738 0.003 0.000 0.901 12 Q HN 0.602 nan 8.270 nan 0.000 0.429 13 I N 0.145 120.718 120.570 0.005 0.000 2.179 13 I HA -0.280 3.890 4.170 0.000 0.000 0.242 13 I C 2.028 178.150 176.117 0.009 0.000 1.088 13 I CA 0.886 62.191 61.300 0.007 0.000 1.357 13 I CB -0.178 37.826 38.000 0.006 0.000 1.051 13 I HN 0.201 nan 8.210 nan 0.000 0.409 14 M N 0.212 119.815 119.600 0.005 0.000 2.175 14 M HA -0.115 4.365 4.480 0.000 0.000 0.264 14 M C 2.604 178.906 176.300 0.004 0.000 1.063 14 M CA 1.795 57.096 55.300 0.002 0.000 1.119 14 M CB -1.556 31.041 32.600 -0.004 0.000 1.377 14 M HN 0.328 nan 8.290 nan 0.000 0.415 15 S N -1.138 114.564 115.700 0.005 0.000 2.461 15 S HA -0.042 4.428 4.470 0.000 0.000 0.228 15 S C 1.877 176.486 174.600 0.016 0.000 1.005 15 S CA 1.295 59.499 58.200 0.007 0.000 0.942 15 S CB -0.783 62.420 63.200 0.005 0.000 0.776 15 S HN 0.410 nan 8.310 nan 0.000 0.514 16 T N 2.720 117.283 114.554 0.016 0.000 2.812 16 T HA 0.203 4.553 4.350 0.000 0.000 0.264 16 T C 1.664 176.383 174.700 0.032 0.000 1.042 16 T CA 1.155 63.268 62.100 0.021 0.000 1.140 16 T CB -0.409 68.469 68.868 0.016 0.000 0.870 16 T HN 0.361 nan 8.240 nan 0.000 0.445 17 I N 1.361 121.950 120.570 0.032 0.000 2.208 17 I HA -0.209 3.961 4.170 0.000 0.000 0.245 17 I C 2.856 179.015 176.117 0.071 0.000 1.097 17 I CA 1.120 62.449 61.300 0.048 0.000 1.363 17 I CB -0.390 37.631 38.000 0.035 0.000 1.051 17 I HN 0.200 nan 8.210 nan 0.000 0.413 18 A N 0.661 123.508 122.820 0.046 0.000 1.902 18 A HA -0.220 4.101 4.320 0.000 0.000 0.217 18 A C 2.301 179.941 177.584 0.093 0.000 1.181 18 A CA 1.579 53.646 52.037 0.050 0.000 0.623 18 A CB -0.415 18.592 19.000 0.012 0.000 0.818 18 A HN 0.318 nan 8.150 nan 0.000 0.443 19 K N -0.534 119.905 120.400 0.064 0.000 2.097 19 K HA -0.021 4.299 4.320 0.000 0.000 0.206 19 K C 1.777 178.417 176.600 0.068 0.000 1.049 19 K CA 1.375 57.697 56.287 0.058 0.000 0.933 19 K CB -0.331 32.190 32.500 0.034 0.000 0.717 19 K HN 0.528 nan 8.250 nan 0.000 0.442 20 I N 0.042 120.656 120.570 0.073 0.000 2.179 20 I HA -0.304 3.866 4.170 0.000 0.000 0.242 20 I C 2.330 178.497 176.117 0.084 0.000 1.088 20 I CA 1.192 62.530 61.300 0.062 0.000 1.357 20 I CB -0.260 37.775 38.000 0.058 0.000 1.051 20 I HN 0.134 nan 8.210 nan 0.000 0.409 21 Y N 1.951 122.260 120.300 0.015 0.000 2.128 21 Y HA -0.298 4.253 4.550 0.000 0.000 0.284 21 Y C 2.711 178.619 175.900 0.014 0.000 1.154 21 Y CA 1.725 59.838 58.100 0.023 0.000 1.149 21 Y CB -0.208 38.269 38.460 0.028 0.000 0.976 21 Y HN -0.026 nan 8.280 nan 0.000 0.505 22 R N -0.198 120.430 120.500 0.214 0.000 2.066 22 R HA -0.116 4.225 4.340 0.000 0.000 0.232 22 R C 2.566 178.864 176.300 -0.005 0.000 1.131 22 R CA 1.222 57.392 56.100 0.116 0.000 0.955 22 R CB -0.695 29.681 30.300 0.127 0.000 0.851 22 R HN 0.428 nan 8.270 nan 0.000 0.432 23 A N 0.930 123.748 122.820 -0.004 0.000 1.902 23 A HA -0.140 4.180 4.320 0.000 0.000 0.217 23 A C 2.133 179.670 177.584 -0.078 0.000 1.181 23 A CA 1.186 53.204 52.037 -0.032 0.000 0.623 23 A CB -0.308 18.682 19.000 -0.017 0.000 0.818 23 A HN 0.117 nan 8.150 nan 0.000 0.443 24 M N 0.140 119.679 119.600 -0.100 0.000 2.117 24 M HA -0.095 4.385 4.480 0.000 0.000 0.262 24 M C 2.316 178.481 176.300 -0.225 0.000 1.065 24 M CA 1.716 56.932 55.300 -0.140 0.000 1.114 24 M CB -1.397 31.127 32.600 -0.126 0.000 1.361 24 M HN 0.440 nan 8.290 nan 0.000 0.408 25 S N -0.179 115.343 115.700 -0.295 0.000 2.368 25 S HA -0.077 4.394 4.470 0.000 0.000 0.224 25 S C 1.940 176.376 174.600 -0.273 0.000 1.029 25 S CA 0.934 58.903 58.200 -0.385 0.000 0.988 25 S CB -0.177 62.831 63.200 -0.320 0.000 0.838 25 S HN 0.442 nan 8.310 nan 0.000 0.462 26 R N 0.801 121.210 120.500 -0.151 0.000 2.066 26 R HA -0.078 4.263 4.340 0.000 0.000 0.232 26 R C 2.466 178.698 176.300 -0.112 0.000 1.131 26 R CA 1.452 57.494 56.100 -0.096 0.000 0.955 26 R CB -0.307 29.962 30.300 -0.052 0.000 0.851 26 R HN 0.280 nan 8.270 nan 0.000 0.432 27 E N 1.170 121.299 120.200 -0.118 0.000 2.106 27 E HA -0.168 4.182 4.350 0.000 0.000 0.192 27 E C 1.780 178.295 176.600 -0.142 0.000 0.984 27 E CA 0.850 57.185 56.400 -0.110 0.000 0.806 27 E CB -0.211 29.431 29.700 -0.096 0.000 0.750 27 E HN 0.145 nan 8.360 nan 0.000 0.458 28 L N 1.256 122.356 121.223 -0.204 0.000 2.046 28 L HA -0.129 4.211 4.340 0.000 0.000 0.208 28 L C 2.009 178.728 176.870 -0.253 0.000 1.077 28 L CA 2.181 56.869 54.840 -0.252 0.000 0.747 28 L CB -0.930 40.907 42.059 -0.370 0.000 0.896 28 L HN 0.291 nan 8.230 nan 0.000 0.432 29 N N -0.332 118.218 118.700 -0.250 0.000 2.069 29 N HA -0.251 4.489 4.740 0.000 0.000 0.191 29 N C 1.978 177.447 175.510 -0.069 0.000 1.031 29 N CA 1.585 54.561 53.050 -0.123 0.000 0.852 29 N CB 0.005 38.456 38.487 -0.060 0.000 1.018 29 N HN 0.451 nan 8.380 nan 0.000 0.423 30 R N 0.492 120.948 120.500 -0.074 0.000 2.070 30 R HA -0.023 4.317 4.340 0.000 0.000 0.233 30 R C 2.449 178.715 176.300 -0.056 0.000 1.137 30 R CA 1.061 57.131 56.100 -0.051 0.000 0.945 30 R CB -0.321 29.950 30.300 -0.049 0.000 0.845 30 R HN 0.298 nan 8.270 nan 0.000 0.430 31 R N 0.428 120.880 120.500 -0.080 0.000 2.120 31 R HA -0.095 4.245 4.340 0.000 0.000 0.234 31 R C 2.060 178.314 176.300 -0.077 0.000 1.123 31 R CA 0.818 56.870 56.100 -0.079 0.000 0.975 31 R CB -0.310 29.932 30.300 -0.098 0.000 0.866 31 R HN 0.088 nan 8.270 nan 0.000 0.446 32 L N 0.175 121.343 121.223 -0.092 0.000 2.191 32 L HA -0.043 4.297 4.340 0.000 0.000 0.212 32 L C 2.284 179.143 176.870 -0.018 0.000 1.103 32 L CA 1.556 56.351 54.840 -0.075 0.000 0.769 32 L CB -1.264 40.754 42.059 -0.069 0.000 0.908 32 L HN 0.237 nan 8.230 nan 0.000 0.438 33 G N -1.231 107.560 108.800 -0.015 0.000 2.501 33 G HA2 -0.305 3.656 3.960 0.000 0.000 0.220 33 G HA3 -0.305 3.656 3.960 0.000 0.000 0.220 33 G C 1.494 176.394 174.900 0.001 0.000 1.114 33 G CA 0.713 45.813 45.100 0.001 0.000 0.757 33 G HN 0.539 nan 8.290 nan 0.000 0.559 34 E N -0.214 119.979 120.200 -0.011 0.000 2.338 34 E HA 0.027 4.377 4.350 0.000 0.000 0.197 34 E C 1.644 178.246 176.600 0.004 0.000 1.007 34 E CA 0.270 56.666 56.400 -0.008 0.000 0.849 34 E CB -0.105 29.584 29.700 -0.019 0.000 0.774 34 E HN 0.485 nan 8.360 nan 0.000 0.506 35 L N 0.517 121.748 121.223 0.014 0.000 2.857 35 L HA 0.218 4.558 4.340 0.000 0.000 0.249 35 L C -0.062 176.835 176.870 0.045 0.000 1.172 35 L CA -0.351 54.509 54.840 0.034 0.000 0.980 35 L CB 0.169 42.257 42.059 0.050 0.000 1.299 35 L HN -0.001 nan 8.230 nan 0.000 0.535 36 N N 0.862 119.583 118.700 0.035 0.000 2.747 36 N HA -0.162 4.578 4.740 0.000 0.000 0.249 36 N C -0.569 174.973 175.510 0.055 0.000 1.107 36 N CA 0.933 54.006 53.050 0.038 0.000 0.707 36 N CB -1.380 37.129 38.487 0.035 0.000 1.054 36 N HN 0.336 nan 8.380 nan 0.000 0.555 37 L N 0.021 121.284 121.223 0.067 0.000 2.342 37 L HA 0.517 4.857 4.340 0.000 0.000 0.271 37 L C 0.963 177.890 176.870 0.095 0.000 1.008 37 L CA -0.735 54.164 54.840 0.098 0.000 0.818 37 L CB 1.955 44.108 42.059 0.156 0.000 1.296 37 L HN 0.155 nan 8.230 nan 0.000 0.427 38 S N 0.127 115.892 115.700 0.108 0.000 2.730 38 S HA 0.206 4.677 4.470 0.000 0.000 0.284 38 S C 0.770 175.489 174.600 0.199 0.000 1.153 38 S CA -0.423 57.846 58.200 0.114 0.000 0.995 38 S CB 0.911 64.163 63.200 0.087 0.000 1.058 38 S HN 0.570 nan 8.310 nan 0.000 0.552 39 Y N 0.697 121.016 120.300 0.033 0.000 2.224 39 Y HA -0.038 4.512 4.550 0.000 0.000 0.289 39 Y C 1.886 177.829 175.900 0.071 0.000 1.146 39 Y CA 1.436 59.568 58.100 0.054 0.000 1.182 39 Y CB -0.758 37.703 38.460 0.002 0.000 0.983 39 Y HN 0.665 nan 8.280 nan 0.000 0.524 40 L N 0.480 121.687 121.223 -0.027 0.000 2.056 40 L HA -0.159 4.181 4.340 0.000 0.000 0.207 40 L C 1.944 178.760 176.870 -0.091 0.000 1.078 40 L CA 2.150 56.882 54.840 -0.180 0.000 0.749 40 L CB -0.968 41.034 42.059 -0.094 0.000 0.901 40 L HN 0.077 nan 8.230 nan 0.000 0.433 41 D N -0.751 119.667 120.400 0.030 0.000 2.123 41 D HA -0.267 4.373 4.640 0.000 0.000 0.196 41 D C 2.034 178.386 176.300 0.087 0.000 0.992 41 D CA 1.635 55.670 54.000 0.057 0.000 0.833 41 D CB -0.367 40.490 40.800 0.095 0.000 0.954 41 D HN 0.418 nan 8.370 nan 0.000 0.455 42 F N 1.222 121.185 119.950 0.022 0.000 2.134 42 F HA -0.179 4.348 4.527 0.000 0.000 0.299 42 F C 1.986 177.796 175.800 0.016 0.000 1.097 42 F CA 0.837 58.892 58.000 0.091 0.000 1.264 42 F CB -0.179 38.932 39.000 0.185 0.000 1.001 42 F HN -0.135 nan 8.300 nan 0.000 0.479 43 L N -0.253 120.805 121.223 -0.275 0.000 2.093 43 L HA -0.139 4.202 4.340 0.000 0.000 0.208 43 L C 2.486 179.210 176.870 -0.244 0.000 1.085 43 L CA 1.108 55.639 54.840 -0.515 0.000 0.755 43 L CB -1.372 40.020 42.059 -1.111 0.000 0.904 43 L HN 0.054 nan 8.230 nan 0.000 0.435 44 V N -0.689 119.139 119.914 -0.144 0.000 2.358 44 V HA -0.268 3.853 4.120 0.000 0.000 0.246 44 V C 2.485 178.505 176.094 -0.122 0.000 1.047 44 V CA 1.306 63.595 62.300 -0.019 0.000 1.035 44 V CB -0.370 31.448 31.823 -0.009 0.000 0.658 44 V HN 0.331 nan 8.190 nan 0.000 0.452 45 L N -0.387 120.713 121.223 -0.207 0.000 2.093 45 L HA -0.171 4.170 4.340 0.000 0.000 0.208 45 L C 2.720 179.178 176.870 -0.686 0.000 1.085 45 L CA 1.760 56.410 54.840 -0.317 0.000 0.755 45 L CB -0.603 41.350 42.059 -0.177 0.000 0.904 45 L HN 0.277 nan 8.230 nan 0.000 0.435 46 R N 0.496 120.517 120.500 -0.798 0.000 2.073 46 R HA -0.181 4.159 4.340 0.000 0.000 0.234 46 R C 2.320 178.335 176.300 -0.475 0.000 1.134 46 R CA 1.562 57.091 56.100 -0.952 0.000 0.952 46 R CB -0.241 29.779 30.300 -0.465 0.000 0.850 46 R HN 0.321 nan 8.270 nan 0.000 0.433 47 A N -0.026 122.680 122.820 -0.189 0.000 1.969 47 A HA -0.123 4.197 4.320 0.000 0.000 0.218 47 A C 2.042 179.529 177.584 -0.163 0.000 1.169 47 A CA 1.846 53.846 52.037 -0.062 0.000 0.635 47 A CB -0.621 18.446 19.000 0.113 0.000 0.810 47 A HN 0.635 nan 8.150 nan 0.000 0.445 48 T N -2.212 112.216 114.554 -0.211 0.000 3.107 48 T HA 0.033 4.383 4.350 0.000 0.000 0.249 48 T C 1.729 176.291 174.700 -0.230 0.000 1.096 48 T CA 1.014 62.992 62.100 -0.205 0.000 1.012 48 T CB -0.369 68.406 68.868 -0.156 0.000 0.977 48 T HN 0.579 nan 8.240 nan 0.000 0.527 49 S N 2.834 118.329 115.700 -0.343 0.000 2.399 49 S HA -0.173 4.297 4.470 0.000 0.000 0.231 49 S C 1.596 176.098 174.600 -0.163 0.000 1.022 49 S CA 1.224 59.228 58.200 -0.327 0.000 0.983 49 S CB -0.551 62.286 63.200 -0.606 0.000 0.803 49 S HN 0.753 nan 8.310 nan 0.000 0.480 50 D N 0.491 120.802 120.400 -0.149 0.000 2.363 50 D HA 0.408 5.048 4.640 0.000 0.000 0.214 50 D C 0.716 176.955 176.300 -0.103 0.000 1.093 50 D CA 0.377 54.321 54.000 -0.093 0.000 0.837 50 D CB 0.123 40.881 40.800 -0.070 0.000 0.948 50 D HN 0.626 nan 8.370 nan 0.000 0.507 51 G N 0.015 108.737 108.800 -0.129 0.000 2.352 51 G HA2 0.237 4.197 3.960 0.000 0.000 0.305 51 G HA3 0.237 4.197 3.960 0.000 0.000 0.305 51 G C -3.310 171.493 174.900 -0.163 0.000 1.537 51 G CA -1.126 43.896 45.100 -0.130 0.000 0.959 51 G HN -0.131 nan 8.290 nan 0.000 0.668 52 P HA 0.311 nan 4.420 nan 0.000 0.267 52 P C -0.607 176.566 177.300 -0.212 0.000 1.200 52 P CA 0.129 63.142 63.100 -0.144 0.000 0.772 52 P CB 0.603 32.240 31.700 -0.105 0.000 0.855 53 K N 0.654 120.928 120.400 -0.211 0.000 2.477 53 K HA 0.438 4.758 4.320 0.000 0.000 0.255 53 K C -0.131 176.387 176.600 -0.137 0.000 0.952 53 K CA -0.589 55.521 56.287 -0.295 0.000 0.826 53 K CB 1.721 33.964 32.500 -0.428 0.000 1.331 53 K HN 0.434 nan 8.250 nan 0.000 0.437 54 T N -1.705 112.797 114.554 -0.087 0.000 2.849 54 T HA 0.177 4.528 4.350 0.000 0.000 0.284 54 T C 1.427 176.148 174.700 0.034 0.000 1.004 54 T CA -0.496 61.596 62.100 -0.014 0.000 1.021 54 T CB 0.733 69.604 68.868 0.006 0.000 1.013 54 T HN 0.475 nan 8.240 nan 0.000 0.527 55 M N 1.788 121.399 119.600 0.020 0.000 2.108 55 M HA 0.050 4.531 4.480 0.000 0.000 0.261 55 M C 2.418 178.735 176.300 0.028 0.000 1.066 55 M CA 2.138 57.453 55.300 0.025 0.000 1.107 55 M CB -1.324 31.282 32.600 0.010 0.000 1.356 55 M HN 0.935 nan 8.290 nan 0.000 0.406 56 A N -1.307 121.524 122.820 0.019 0.000 1.902 56 A HA -0.237 4.083 4.320 0.000 0.000 0.217 56 A C 2.131 179.704 177.584 -0.019 0.000 1.181 56 A CA 1.877 53.910 52.037 -0.007 0.000 0.623 56 A CB -1.398 17.595 19.000 -0.012 0.000 0.818 56 A HN 0.682 nan 8.150 nan 0.000 0.443 57 Y N 0.091 120.330 120.300 -0.101 0.000 2.165 57 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 57 Y C 1.891 177.689 175.900 -0.170 0.000 1.155 57 Y CA 1.692 59.710 58.100 -0.135 0.000 1.164 57 Y CB -0.316 38.072 38.460 -0.121 0.000 0.978 57 Y HN 0.191 nan 8.280 nan 0.000 0.513 58 L N 0.389 121.694 121.223 0.138 0.000 2.017 58 L HA -0.156 4.184 4.340 0.000 0.000 0.208 58 L C 2.758 179.599 176.870 -0.049 0.000 1.073 58 L CA 2.003 56.882 54.840 0.065 0.000 0.745 58 L CB -1.879 40.251 42.059 0.118 0.000 0.894 58 L HN 0.379 nan 8.230 nan 0.000 0.432 59 A N -0.475 122.317 122.820 -0.047 0.000 1.877 59 A HA -0.287 4.034 4.320 0.000 0.000 0.216 59 A C 2.226 179.705 177.584 -0.174 0.000 1.186 59 A CA 2.099 54.101 52.037 -0.057 0.000 0.620 59 A CB -0.905 18.068 19.000 -0.044 0.000 0.822 59 A HN 0.538 nan 8.150 nan 0.000 0.443 60 N N -0.532 117.997 118.700 -0.285 0.000 2.106 60 N HA -0.222 4.518 4.740 0.000 0.000 0.188 60 N C 1.869 176.970 175.510 -0.682 0.000 1.029 60 N CA 1.749 54.518 53.050 -0.468 0.000 0.848 60 N CB -0.247 37.988 38.487 -0.420 0.000 1.007 60 N HN 0.353 nan 8.380 nan 0.000 0.423 61 R N -0.571 119.510 120.500 -0.699 0.000 2.133 61 R HA -0.154 4.186 4.340 0.000 0.000 0.247 61 R C 0.485 176.399 176.300 -0.642 0.000 1.151 61 R CA 1.780 57.380 56.100 -0.832 0.000 0.971 61 R CB -0.716 28.921 30.300 -1.105 0.000 0.866 61 R HN 0.471 nan 8.270 nan 0.000 0.447 62 Y N -1.141 119.069 120.300 -0.150 0.000 2.660 62 Y HA 0.303 4.853 4.550 0.000 0.000 0.254 62 Y C -0.574 175.468 175.900 0.237 0.000 1.176 62 Y CA -1.139 57.008 58.100 0.077 0.000 1.195 62 Y CB -0.196 38.267 38.460 0.004 0.000 1.190 62 Y HN -0.085 nan 8.280 nan 0.000 0.535 63 F N -0.725 119.244 119.950 0.031 0.000 2.943 63 F HA -0.230 4.297 4.527 0.000 0.000 0.258 63 F C 0.032 175.857 175.800 0.041 0.000 0.995 63 F CA 0.090 58.101 58.000 0.019 0.000 0.896 63 F CB -1.645 37.367 39.000 0.020 0.000 0.821 63 F HN -0.036 nan 8.300 nan 0.000 0.828 64 V N -0.340 119.654 119.914 0.134 0.000 3.001 64 V HA 0.650 4.770 4.120 0.000 0.000 0.314 64 V C 0.465 176.591 176.094 0.054 0.000 1.099 64 V CA -0.316 62.047 62.300 0.105 0.000 0.989 64 V CB 2.337 34.225 31.823 0.108 0.000 1.040 64 V HN 0.314 nan 8.190 nan 0.000 0.434 65 T N 2.146 116.728 114.554 0.047 0.000 2.900 65 T HA 0.077 4.428 4.350 0.000 0.000 0.307 65 T C 0.873 175.585 174.700 0.020 0.000 1.065 65 T CA 0.663 62.780 62.100 0.028 0.000 1.105 65 T CB 1.255 70.140 68.868 0.028 0.000 0.979 65 T HN 0.851 nan 8.240 nan 0.000 0.544 66 Q N 2.158 121.963 119.800 0.009 0.000 2.084 66 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 66 Q C 2.445 178.453 176.000 0.013 0.000 0.978 66 Q CA 2.587 58.394 55.803 0.007 0.000 0.844 66 Q CB -0.539 28.199 28.738 0.000 0.000 0.898 66 Q HN 0.875 nan 8.270 nan 0.000 0.426 67 S N -0.456 115.252 115.700 0.013 0.000 2.370 67 S HA -0.162 4.308 4.470 0.000 0.000 0.226 67 S C 2.116 176.727 174.600 0.018 0.000 1.033 67 S CA 1.130 59.338 58.200 0.014 0.000 1.011 67 S CB -0.834 62.375 63.200 0.014 0.000 0.852 67 S HN 0.460 nan 8.310 nan 0.000 0.457 68 A N 1.295 124.128 122.820 0.022 0.000 1.972 68 A HA 0.048 4.368 4.320 0.000 0.000 0.219 68 A C 2.159 179.758 177.584 0.024 0.000 1.169 68 A CA 1.454 53.506 52.037 0.024 0.000 0.635 68 A CB -0.764 18.254 19.000 0.030 0.000 0.810 68 A HN 0.496 nan 8.150 nan 0.000 0.446 69 I N -0.346 120.240 120.570 0.027 0.000 2.315 69 I HA -0.140 4.031 4.170 0.000 0.000 0.248 69 I C 2.454 178.584 176.117 0.023 0.000 1.117 69 I CA 1.939 63.257 61.300 0.031 0.000 1.404 69 I CB -0.409 37.613 38.000 0.037 0.000 1.071 69 I HN 0.283 nan 8.210 nan 0.000 0.419 70 T N 0.432 114.996 114.554 0.018 0.000 2.777 70 T HA -0.129 4.221 4.350 0.000 0.000 0.266 70 T C 2.001 176.710 174.700 0.014 0.000 1.040 70 T CA 1.345 63.453 62.100 0.014 0.000 1.141 70 T CB -0.498 68.377 68.868 0.011 0.000 0.868 70 T HN 0.440 nan 8.240 nan 0.000 0.444 71 A N 1.154 123.983 122.820 0.016 0.000 1.883 71 A HA -0.120 4.200 4.320 0.000 0.000 0.217 71 A C 2.578 180.172 177.584 0.018 0.000 1.186 71 A CA 2.211 54.258 52.037 0.017 0.000 0.624 71 A CB -1.176 17.835 19.000 0.018 0.000 0.822 71 A HN 0.456 nan 8.150 nan 0.000 0.444 72 S N -0.709 115.003 115.700 0.019 0.000 2.356 72 S HA -0.138 4.332 4.470 0.000 0.000 0.223 72 S C 1.921 176.532 174.600 0.018 0.000 1.032 72 S CA 1.736 59.948 58.200 0.020 0.000 1.005 72 S CB -0.544 62.665 63.200 0.016 0.000 0.867 72 S HN 0.301 nan 8.310 nan 0.000 0.449 73 V N 2.285 122.208 119.914 0.015 0.000 2.343 73 V HA -0.144 3.976 4.120 0.000 0.000 0.247 73 V C 2.332 178.432 176.094 0.011 0.000 1.051 73 V CA 2.159 64.466 62.300 0.011 0.000 1.036 73 V CB -0.795 31.033 31.823 0.008 0.000 0.654 73 V HN 0.480 nan 8.190 nan 0.000 0.451 74 D N 0.090 120.498 120.400 0.012 0.000 2.104 74 D HA -0.170 4.470 4.640 0.000 0.000 0.194 74 D C 2.256 178.564 176.300 0.014 0.000 0.994 74 D CA 1.348 55.355 54.000 0.011 0.000 0.830 74 D CB -0.186 40.621 40.800 0.011 0.000 0.959 74 D HN 0.429 nan 8.370 nan 0.000 0.452 75 K N 0.199 120.610 120.400 0.018 0.000 2.026 75 K HA -0.060 4.261 4.320 0.000 0.000 0.208 75 K C 2.357 178.971 176.600 0.024 0.000 1.048 75 K CA 0.649 56.949 56.287 0.022 0.000 0.929 75 K CB -0.184 32.333 32.500 0.027 0.000 0.713 75 K HN 0.110 nan 8.250 nan 0.000 0.439 76 L N 0.840 122.077 121.223 0.024 0.000 2.083 76 L HA -0.199 4.141 4.340 0.000 0.000 0.209 76 L C 2.638 179.519 176.870 0.019 0.000 1.083 76 L CA 1.266 56.121 54.840 0.025 0.000 0.752 76 L CB -0.372 41.700 42.059 0.020 0.000 0.899 76 L HN 0.318 nan 8.230 nan 0.000 0.433 77 E N 0.768 120.975 120.200 0.013 0.000 2.031 77 E HA -0.272 4.078 4.350 0.000 0.000 0.193 77 E C 1.998 178.605 176.600 0.011 0.000 0.994 77 E CA 1.654 58.060 56.400 0.009 0.000 0.800 77 E CB 0.005 29.709 29.700 0.006 0.000 0.752 77 E HN 0.636 nan 8.360 nan 0.000 0.447 78 E N 0.052 120.260 120.200 0.013 0.000 2.209 78 E HA -0.210 4.140 4.350 0.000 0.000 0.196 78 E C 1.909 178.518 176.600 0.016 0.000 0.993 78 E CA 1.181 57.589 56.400 0.013 0.000 0.819 78 E CB -0.316 29.392 29.700 0.014 0.000 0.745 78 E HN 0.367 nan 8.360 nan 0.000 0.477 79 M N 0.265 119.878 119.600 0.020 0.000 2.618 79 M HA 0.143 4.623 4.480 0.000 0.000 0.240 79 M C 1.010 177.325 176.300 0.024 0.000 1.123 79 M CA 0.735 56.050 55.300 0.024 0.000 1.060 79 M CB 0.477 33.096 32.600 0.032 0.000 1.535 79 M HN 0.408 nan 8.290 nan 0.000 0.507 80 G N 1.047 109.858 108.800 0.019 0.000 2.176 80 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 80 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 80 G C 0.540 175.452 174.900 0.020 0.000 1.024 80 G CA 0.050 45.160 45.100 0.017 0.000 0.755 80 G HN 0.496 nan 8.290 nan 0.000 0.507 81 L N -1.057 120.179 121.223 0.023 0.000 2.416 81 L HA 0.370 4.710 4.340 0.000 0.000 0.216 81 L C 1.325 178.202 176.870 0.011 0.000 1.098 81 L CA 1.058 55.915 54.840 0.027 0.000 0.840 81 L CB 0.064 42.148 42.059 0.041 0.000 0.981 81 L HN 0.542 nan 8.230 nan 0.000 0.462 82 V N -2.752 117.164 119.914 0.003 0.000 3.188 82 V HA 0.757 4.878 4.120 0.000 0.000 0.305 82 V C -0.761 175.328 176.094 -0.008 0.000 1.232 82 V CA -0.933 61.361 62.300 -0.010 0.000 1.043 82 V CB 2.074 33.886 31.823 -0.018 0.000 1.068 82 V HN -0.163 nan 8.190 nan 0.000 0.439 83 V N -0.364 119.541 119.914 -0.015 0.000 2.925 83 V HA 0.731 4.851 4.120 0.000 0.000 0.311 83 V C -0.446 175.638 176.094 -0.017 0.000 1.104 83 V CA -1.034 61.259 62.300 -0.012 0.000 0.954 83 V CB 2.005 33.821 31.823 -0.011 0.000 1.022 83 V HN 1.072 nan 8.190 nan 0.000 0.427 84 R N 1.510 122.002 120.500 -0.014 0.000 2.265 84 R HA 0.787 5.128 4.340 0.000 0.000 0.314 84 R C -0.874 175.416 176.300 -0.017 0.000 1.053 84 R CA -0.370 55.721 56.100 -0.016 0.000 0.931 84 R CB 1.756 32.050 30.300 -0.011 0.000 1.024 84 R HN 0.730 nan 8.270 nan 0.000 0.457 85 V N 3.430 123.331 119.914 -0.022 0.000 2.925 85 V HA 0.414 4.534 4.120 0.000 0.000 0.311 85 V C -0.657 175.423 176.094 -0.023 0.000 1.104 85 V CA -1.038 61.249 62.300 -0.021 0.000 0.954 85 V CB 2.263 34.072 31.823 -0.025 0.000 1.022 85 V HN 0.740 nan 8.190 nan 0.000 0.427 86 R N 3.047 123.535 120.500 -0.020 0.000 2.438 86 R HA 0.238 4.578 4.340 0.000 0.000 0.287 86 R C -0.388 175.898 176.300 -0.023 0.000 1.077 86 R CA -0.421 55.667 56.100 -0.019 0.000 1.034 86 R CB 0.427 30.718 30.300 -0.016 0.000 0.993 86 R HN 0.740 nan 8.270 nan 0.000 0.459 87 D N 2.370 122.755 120.400 -0.025 0.000 2.434 87 D HA -0.041 4.599 4.640 0.000 0.000 0.252 87 D C 0.788 177.073 176.300 -0.025 0.000 1.185 87 D CA 0.383 54.365 54.000 -0.029 0.000 0.886 87 D CB 0.717 41.499 40.800 -0.029 0.000 1.148 87 D HN 0.409 nan 8.370 nan 0.000 0.483 88 R N 2.502 122.986 120.500 -0.026 0.000 2.152 88 R HA -0.187 4.153 4.340 0.000 0.000 0.232 88 R C 1.550 177.837 176.300 -0.020 0.000 1.117 88 R CA 1.430 57.517 56.100 -0.022 0.000 0.981 88 R CB 0.080 30.366 30.300 -0.023 0.000 0.870 88 R HN 0.523 nan 8.270 nan 0.000 0.451 89 E N -0.024 120.163 120.200 -0.022 0.000 2.442 89 E HA -0.033 4.317 4.350 0.000 0.000 0.195 89 E C -0.098 176.492 176.600 -0.017 0.000 1.030 89 E CA 0.479 56.867 56.400 -0.020 0.000 0.869 89 E CB 0.451 30.138 29.700 -0.022 0.000 0.857 89 E HN -0.041 nan 8.360 nan 0.000 0.505 90 D N 0.207 120.596 120.400 -0.018 0.000 2.474 90 D HA 0.116 4.756 4.640 0.000 0.000 0.234 90 D C -0.212 176.079 176.300 -0.016 0.000 1.323 90 D CA -0.301 53.689 54.000 -0.016 0.000 0.915 90 D CB 0.295 41.086 40.800 -0.015 0.000 1.487 90 D HN 0.050 nan 8.370 nan 0.000 0.524 91 R N 1.047 121.538 120.500 -0.014 0.000 2.397 91 R HA -0.011 4.329 4.340 0.000 0.000 0.213 91 R C 1.592 177.884 176.300 -0.013 0.000 1.102 91 R CA 0.618 56.709 56.100 -0.014 0.000 1.040 91 R CB 0.267 30.560 30.300 -0.012 0.000 0.844 91 R HN 0.225 nan 8.270 nan 0.000 0.478 92 R N 0.627 121.120 120.500 -0.012 0.000 2.200 92 R HA 0.044 4.384 4.340 0.000 0.000 0.208 92 R C 0.283 176.576 176.300 -0.012 0.000 1.033 92 R CA 0.632 56.726 56.100 -0.011 0.000 1.000 92 R CB 0.218 30.512 30.300 -0.010 0.000 0.906 92 R HN 0.094 nan 8.270 nan 0.000 0.462 93 K N 0.978 121.369 120.400 -0.014 0.000 2.144 93 K HA 0.247 4.568 4.320 0.000 0.000 0.270 93 K C -0.638 175.951 176.600 -0.018 0.000 1.005 93 K CA -0.492 55.786 56.287 -0.016 0.000 0.932 93 K CB 1.257 33.746 32.500 -0.019 0.000 1.021 93 K HN -0.195 nan 8.250 nan 0.000 0.462 94 I N 2.960 123.519 120.570 -0.018 0.000 2.404 94 I HA 0.300 4.470 4.170 0.000 0.000 0.293 94 I C -0.379 175.722 176.117 -0.026 0.000 0.992 94 I CA -0.334 60.954 61.300 -0.020 0.000 1.149 94 I CB 1.190 39.182 38.000 -0.015 0.000 1.315 94 I HN 0.352 nan 8.210 nan 0.000 0.446 95 L N 6.058 127.261 121.223 -0.034 0.000 2.330 95 L HA 0.602 4.942 4.340 0.000 0.000 0.271 95 L C -0.858 175.986 176.870 -0.044 0.000 1.013 95 L CA -0.995 53.816 54.840 -0.048 0.000 0.816 95 L CB 1.773 43.796 42.059 -0.060 0.000 1.287 95 L HN 0.300 nan 8.230 nan 0.000 0.435 96 I N 1.582 122.121 120.570 -0.053 0.000 2.312 96 I HA 0.246 4.417 4.170 0.000 0.000 0.290 96 I C 0.044 176.122 176.117 -0.064 0.000 1.008 96 I CA 0.074 61.346 61.300 -0.046 0.000 1.226 96 I CB 1.292 39.270 38.000 -0.037 0.000 1.371 96 I HN 0.516 nan 8.210 nan 0.000 0.468 97 E N 6.397 126.564 120.200 -0.054 0.000 2.171 97 E HA 0.473 4.823 4.350 0.000 0.000 0.271 97 E C -0.822 175.747 176.600 -0.052 0.000 0.916 97 E CA -0.835 55.529 56.400 -0.059 0.000 0.774 97 E CB 1.754 31.425 29.700 -0.048 0.000 1.128 97 E HN 0.560 nan 8.360 nan 0.000 0.403 98 I N 3.584 124.116 120.570 -0.064 0.000 2.638 98 I HA 0.099 4.270 4.170 0.000 0.000 0.286 98 I C 0.499 176.599 176.117 -0.028 0.000 1.088 98 I CA 0.097 61.365 61.300 -0.053 0.000 1.397 98 I CB 0.950 38.901 38.000 -0.082 0.000 1.414 98 I HN 0.674 nan 8.210 nan 0.000 0.566 99 T N 1.784 116.332 114.554 -0.010 0.000 2.910 99 T HA 0.253 4.603 4.350 0.000 0.000 0.279 99 T C 0.776 175.484 174.700 0.014 0.000 0.989 99 T CA -0.469 61.632 62.100 0.001 0.000 0.968 99 T CB 1.470 70.343 68.868 0.007 0.000 1.135 99 T HN 0.650 nan 8.240 nan 0.000 0.562 100 E N 0.386 120.596 120.200 0.017 0.000 2.077 100 E HA -0.107 4.243 4.350 0.000 0.000 0.193 100 E C 2.060 178.684 176.600 0.040 0.000 0.989 100 E CA 1.601 58.018 56.400 0.028 0.000 0.800 100 E CB -0.326 29.388 29.700 0.022 0.000 0.746 100 E HN 0.727 nan 8.360 nan 0.000 0.452 101 K N -0.608 119.814 120.400 0.036 0.000 2.026 101 K HA -0.115 4.205 4.320 0.000 0.000 0.208 101 K C 2.138 178.776 176.600 0.063 0.000 1.048 101 K CA 1.538 57.852 56.287 0.045 0.000 0.929 101 K CB -0.660 31.861 32.500 0.036 0.000 0.713 101 K HN 0.256 nan 8.250 nan 0.000 0.439 102 G N 1.613 110.447 108.800 0.056 0.000 2.442 102 G HA2 -0.267 3.694 3.960 0.000 0.000 0.219 102 G HA3 -0.267 3.694 3.960 0.000 0.000 0.219 102 G C 1.420 176.390 174.900 0.117 0.000 1.141 102 G CA 0.883 46.026 45.100 0.072 0.000 0.763 102 G HN 0.312 nan 8.290 nan 0.000 0.554 103 L N 0.565 121.847 121.223 0.100 0.000 2.046 103 L HA 0.028 4.368 4.340 0.000 0.000 0.208 103 L C 2.676 179.662 176.870 0.194 0.000 1.077 103 L CA 2.038 56.970 54.840 0.153 0.000 0.747 103 L CB -0.506 41.611 42.059 0.097 0.000 0.896 103 L HN 0.352 nan 8.230 nan 0.000 0.432 104 E N -1.402 118.873 120.200 0.125 0.000 2.106 104 E HA -0.166 4.185 4.350 0.000 0.000 0.192 104 E C 1.905 178.573 176.600 0.113 0.000 0.984 104 E CA 1.548 58.008 56.400 0.101 0.000 0.806 104 E CB -0.169 29.571 29.700 0.067 0.000 0.750 104 E HN 0.526 nan 8.360 nan 0.000 0.458 105 T N 1.144 115.780 114.554 0.136 0.000 2.821 105 T HA -0.138 4.212 4.350 0.000 0.000 0.267 105 T C 1.449 176.288 174.700 0.231 0.000 1.046 105 T CA 0.818 63.008 62.100 0.151 0.000 1.139 105 T CB -0.295 68.658 68.868 0.143 0.000 0.871 105 T HN 0.160 nan 8.240 nan 0.000 0.454 106 F N 3.419 123.442 119.950 0.123 0.000 2.102 106 F HA -0.115 4.413 4.527 0.000 0.000 0.298 106 F C 1.964 177.900 175.800 0.227 0.000 1.105 106 F CA 1.087 59.189 58.000 0.171 0.000 1.239 106 F CB -0.664 38.356 39.000 0.033 0.000 0.991 106 F HN 0.050 nan 8.300 nan 0.000 0.474 107 N N 0.923 119.569 118.700 -0.090 0.000 2.205 107 N HA -0.178 4.562 4.740 0.000 0.000 0.186 107 N C 1.764 177.214 175.510 -0.101 0.000 1.015 107 N CA 1.432 54.370 53.050 -0.187 0.000 0.862 107 N CB -0.428 38.041 38.487 -0.030 0.000 0.986 107 N HN 0.447 nan 8.380 nan 0.000 0.429 108 K N 0.201 120.593 120.400 -0.013 0.000 2.148 108 K HA -0.000 4.320 4.320 0.000 0.000 0.204 108 K C 2.069 178.655 176.600 -0.024 0.000 1.050 108 K CA 0.942 57.226 56.287 -0.006 0.000 0.942 108 K CB -0.169 32.344 32.500 0.022 0.000 0.724 108 K HN 0.187 nan 8.250 nan 0.000 0.446 109 G N 1.476 110.286 108.800 0.017 0.000 2.408 109 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 109 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 109 G C 1.488 176.297 174.900 -0.151 0.000 1.150 109 G CA 0.404 45.457 45.100 -0.078 0.000 0.776 109 G HN 0.119 nan 8.290 nan 0.000 0.542 110 I N 0.545 121.069 120.570 -0.077 0.000 2.226 110 I HA -0.144 4.026 4.170 0.000 0.000 0.245 110 I C 2.724 178.844 176.117 0.005 0.000 1.100 110 I CA 1.171 62.452 61.300 -0.032 0.000 1.374 110 I CB -0.272 37.629 38.000 -0.165 0.000 1.057 110 I HN 0.254 nan 8.210 nan 0.000 0.413 111 E N 1.003 121.179 120.200 -0.039 0.000 2.077 111 E HA -0.209 4.141 4.350 0.000 0.000 0.193 111 E C 2.307 178.876 176.600 -0.051 0.000 0.989 111 E CA 1.271 57.650 56.400 -0.036 0.000 0.800 111 E CB -0.090 29.588 29.700 -0.037 0.000 0.746 111 E HN 0.496 nan 8.360 nan 0.000 0.452 112 I N 0.412 120.943 120.570 -0.066 0.000 2.226 112 I HA -0.294 3.876 4.170 0.000 0.000 0.245 112 I C 2.469 178.533 176.117 -0.088 0.000 1.100 112 I CA 1.172 62.419 61.300 -0.088 0.000 1.374 112 I CB -0.302 37.627 38.000 -0.117 0.000 1.057 112 I HN 0.168 nan 8.210 nan 0.000 0.413 113 Y N 2.165 122.355 120.300 -0.183 0.000 2.145 113 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 113 Y C 2.469 178.309 175.900 -0.100 0.000 1.145 113 Y CA 1.617 59.621 58.100 -0.160 0.000 1.148 113 Y CB -0.296 38.079 38.460 -0.142 0.000 0.981 113 Y HN -0.032 nan 8.280 nan 0.000 0.507 114 K N 0.263 120.533 120.400 -0.216 0.000 2.103 114 K HA -0.230 4.090 4.320 0.000 0.000 0.207 114 K C 2.245 178.695 176.600 -0.251 0.000 1.048 114 K CA 1.785 57.911 56.287 -0.267 0.000 0.930 114 K CB -0.215 32.242 32.500 -0.073 0.000 0.716 114 K HN 0.295 nan 8.250 nan 0.000 0.444 115 K N 1.106 121.399 120.400 -0.178 0.000 2.057 115 K HA -0.154 4.166 4.320 0.000 0.000 0.206 115 K C 2.180 178.676 176.600 -0.173 0.000 1.050 115 K CA 0.897 57.098 56.287 -0.143 0.000 0.935 115 K CB -0.063 32.376 32.500 -0.102 0.000 0.715 115 K HN -0.005 nan 8.250 nan 0.000 0.439 116 L N 1.136 122.230 121.223 -0.215 0.000 2.027 116 L HA -0.054 4.287 4.340 0.000 0.000 0.206 116 L C 2.236 178.956 176.870 -0.250 0.000 1.074 116 L CA 2.082 56.797 54.840 -0.207 0.000 0.745 116 L CB -0.771 41.169 42.059 -0.199 0.000 0.898 116 L HN 0.227 nan 8.230 nan 0.000 0.433 117 A N -0.504 122.070 122.820 -0.411 0.000 1.940 117 A HA -0.230 4.090 4.320 0.000 0.000 0.219 117 A C 2.167 179.622 177.584 -0.215 0.000 1.176 117 A CA 1.940 53.750 52.037 -0.378 0.000 0.631 117 A CB -0.785 17.851 19.000 -0.608 0.000 0.814 117 A HN 0.644 nan 8.150 nan 0.000 0.446 118 N N -0.426 118.159 118.700 -0.192 0.000 2.109 118 N HA -0.125 4.616 4.740 0.000 0.000 0.188 118 N C 1.744 177.196 175.510 -0.097 0.000 1.034 118 N CA 1.445 54.422 53.050 -0.121 0.000 0.846 118 N CB -0.350 38.074 38.487 -0.104 0.000 1.010 118 N HN 0.625 nan 8.380 nan 0.000 0.425 119 E N 0.593 120.731 120.200 -0.102 0.000 2.065 119 E HA -0.154 4.196 4.350 0.000 0.000 0.201 119 E C 1.949 178.506 176.600 -0.071 0.000 1.016 119 E CA 1.068 57.420 56.400 -0.080 0.000 0.818 119 E CB -0.045 29.605 29.700 -0.083 0.000 0.749 119 E HN 0.053 nan 8.360 nan 0.000 0.453 120 V N 1.071 120.935 119.914 -0.083 0.000 2.568 120 V HA -0.213 3.907 4.120 0.000 0.000 0.253 120 V C 2.306 178.369 176.094 -0.051 0.000 1.072 120 V CA 2.081 64.341 62.300 -0.067 0.000 1.084 120 V CB -0.692 31.084 31.823 -0.077 0.000 0.676 120 V HN 0.484 nan 8.190 nan 0.000 0.469 121 T N -3.193 111.329 114.554 -0.053 0.000 3.105 121 T HA 0.180 4.530 4.350 0.000 0.000 0.253 121 T C 1.762 176.442 174.700 -0.034 0.000 1.047 121 T CA 0.562 62.639 62.100 -0.038 0.000 0.944 121 T CB 0.481 69.326 68.868 -0.037 0.000 1.016 121 T HN 0.380 nan 8.240 nan 0.000 0.544 122 G N 1.965 110.743 108.800 -0.038 0.000 2.485 122 G HA2 -0.199 3.761 3.960 0.000 0.000 0.221 122 G HA3 -0.199 3.761 3.960 0.000 0.000 0.221 122 G C 1.181 176.066 174.900 -0.025 0.000 1.115 122 G CA 0.835 45.916 45.100 -0.032 0.000 0.751 122 G HN 0.511 nan 8.290 nan 0.000 0.567 123 D N 0.007 120.394 120.400 -0.022 0.000 2.363 123 D HA 0.072 4.712 4.640 0.000 0.000 0.226 123 D C 0.874 177.165 176.300 -0.014 0.000 1.020 123 D CA 0.315 54.305 54.000 -0.017 0.000 0.892 123 D CB 0.273 41.064 40.800 -0.015 0.000 0.900 123 D HN 0.281 nan 8.370 nan 0.000 0.531 124 L N 0.696 121.910 121.223 -0.015 0.000 2.325 124 L HA 0.262 4.602 4.340 0.000 0.000 0.278 124 L C 0.856 177.719 176.870 -0.012 0.000 1.023 124 L CA -0.828 54.005 54.840 -0.012 0.000 0.811 124 L CB 1.847 43.899 42.059 -0.011 0.000 1.249 124 L HN -0.188 nan 8.230 nan 0.000 0.431 125 S N 0.040 115.734 115.700 -0.009 0.000 2.624 125 S HA 0.128 4.598 4.470 0.000 0.000 0.263 125 S C 0.794 175.389 174.600 -0.008 0.000 1.287 125 S CA -0.457 57.738 58.200 -0.009 0.000 0.990 125 S CB 1.519 64.715 63.200 -0.007 0.000 0.950 125 S HN 0.673 nan 8.310 nan 0.000 0.561 126 E N 0.528 120.724 120.200 -0.007 0.000 2.160 126 E HA -0.131 4.219 4.350 0.000 0.000 0.195 126 E C 1.274 177.872 176.600 -0.003 0.000 0.991 126 E CA 1.602 57.998 56.400 -0.006 0.000 0.810 126 E CB -0.274 29.423 29.700 -0.005 0.000 0.742 126 E HN 0.683 nan 8.360 nan 0.000 0.466 127 D N -0.157 120.241 120.400 -0.003 0.000 2.149 127 D HA -0.101 4.539 4.640 0.000 0.000 0.201 127 D C 1.574 177.874 176.300 -0.001 0.000 0.972 127 D CA 0.765 54.764 54.000 -0.001 0.000 0.835 127 D CB 0.011 40.810 40.800 -0.001 0.000 0.966 127 D HN 0.363 nan 8.370 nan 0.000 0.476 128 E N 0.379 120.578 120.200 -0.002 0.000 2.106 128 E HA -0.090 4.260 4.350 0.000 0.000 0.192 128 E C 2.313 178.913 176.600 -0.001 0.000 0.984 128 E CA 0.359 56.758 56.400 -0.002 0.000 0.806 128 E CB 0.231 29.929 29.700 -0.003 0.000 0.750 128 E HN 0.048 nan 8.360 nan 0.000 0.458 129 V N 1.570 121.483 119.914 -0.002 0.000 2.295 129 V HA -0.273 3.848 4.120 0.000 0.000 0.246 129 V C 2.254 178.350 176.094 0.003 0.000 1.049 129 V CA 1.584 63.884 62.300 -0.001 0.000 1.024 129 V CB -0.360 31.461 31.823 -0.004 0.000 0.648 129 V HN 0.270 nan 8.190 nan 0.000 0.447 130 I N -0.626 119.946 120.570 0.003 0.000 2.226 130 I HA -0.278 3.893 4.170 0.000 0.000 0.245 130 I C 2.389 178.510 176.117 0.006 0.000 1.100 130 I CA 1.597 62.900 61.300 0.005 0.000 1.374 130 I CB -0.234 37.768 38.000 0.004 0.000 1.057 130 I HN 0.296 nan 8.210 nan 0.000 0.413 131 L N 0.183 121.408 121.223 0.005 0.000 2.017 131 L HA -0.210 4.130 4.340 0.000 0.000 0.208 131 L C 2.533 179.406 176.870 0.007 0.000 1.073 131 L CA 1.327 56.170 54.840 0.005 0.000 0.745 131 L CB -0.083 41.978 42.059 0.003 0.000 0.894 131 L HN -0.011 nan 8.230 nan 0.000 0.432 132 V N -0.009 119.909 119.914 0.007 0.000 2.261 132 V HA -0.346 3.774 4.120 0.000 0.000 0.246 132 V C 2.445 178.547 176.094 0.012 0.000 1.047 132 V CA 1.952 64.257 62.300 0.009 0.000 1.015 132 V CB -0.497 31.331 31.823 0.008 0.000 0.642 132 V HN 0.428 nan 8.190 nan 0.000 0.446 133 L N 0.122 121.353 121.223 0.013 0.000 2.043 133 L HA -0.276 4.064 4.340 0.000 0.000 0.212 133 L C 2.382 179.262 176.870 0.016 0.000 1.075 133 L CA 2.677 57.527 54.840 0.017 0.000 0.752 133 L CB -0.531 41.538 42.059 0.017 0.000 0.891 133 L HN 0.501 nan 8.230 nan 0.000 0.432 134 D N -0.601 119.807 120.400 0.013 0.000 2.097 134 D HA -0.210 4.430 4.640 0.000 0.000 0.195 134 D C 2.134 178.441 176.300 0.012 0.000 0.989 134 D CA 1.285 55.292 54.000 0.012 0.000 0.827 134 D CB 0.252 41.057 40.800 0.010 0.000 0.966 134 D HN 0.070 nan 8.370 nan 0.000 0.456 135 K N 0.465 120.871 120.400 0.011 0.000 2.025 135 K HA -0.043 4.277 4.320 0.000 0.000 0.207 135 K C 2.414 179.022 176.600 0.012 0.000 1.049 135 K CA 1.058 57.351 56.287 0.010 0.000 0.933 135 K CB -0.904 31.601 32.500 0.009 0.000 0.714 135 K HN 0.525 nan 8.250 nan 0.000 0.438 136 I N -1.459 119.120 120.570 0.015 0.000 2.676 136 I HA -0.051 4.119 4.170 0.000 0.000 0.259 136 I C 1.686 177.814 176.117 0.020 0.000 1.194 136 I CA 0.987 62.298 61.300 0.018 0.000 1.473 136 I CB -0.211 37.803 38.000 0.023 0.000 1.096 136 I HN -0.183 nan 8.210 nan 0.000 0.443 137 S N 1.380 117.092 115.700 0.020 0.000 2.423 137 S HA -0.061 4.409 4.470 0.000 0.000 0.231 137 S C 1.911 176.521 174.600 0.016 0.000 1.014 137 S CA 1.170 59.382 58.200 0.021 0.000 0.965 137 S CB -0.159 63.053 63.200 0.020 0.000 0.785 137 S HN 0.521 nan 8.310 nan 0.000 0.495 138 K N 0.760 121.168 120.400 0.014 0.000 2.103 138 K HA 0.129 4.449 4.320 0.000 0.000 0.204 138 K C 1.866 178.471 176.600 0.010 0.000 1.052 138 K CA 0.796 57.090 56.287 0.011 0.000 0.945 138 K CB -0.185 32.320 32.500 0.009 0.000 0.722 138 K HN 0.323 nan 8.250 nan 0.000 0.443 139 I N 1.405 121.981 120.570 0.010 0.000 2.179 139 I HA -0.292 3.878 4.170 0.000 0.000 0.242 139 I C 2.395 178.517 176.117 0.008 0.000 1.088 139 I CA 1.006 62.312 61.300 0.008 0.000 1.357 139 I CB -0.200 37.805 38.000 0.009 0.000 1.051 139 I HN 0.203 nan 8.210 nan 0.000 0.409 140 L N 1.103 122.334 121.223 0.013 0.000 2.012 140 L HA -0.294 4.046 4.340 0.000 0.000 0.210 140 L C 2.648 179.524 176.870 0.011 0.000 1.073 140 L CA 1.903 56.752 54.840 0.014 0.000 0.748 140 L CB -0.431 41.641 42.059 0.021 0.000 0.891 140 L HN 0.269 nan 8.230 nan 0.000 0.431 141 K N -0.685 119.722 120.400 0.012 0.000 2.063 141 K HA -0.214 4.106 4.320 0.000 0.000 0.208 141 K C 2.211 178.815 176.600 0.007 0.000 1.048 141 K CA 1.174 57.467 56.287 0.010 0.000 0.928 141 K CB 0.056 32.562 32.500 0.010 0.000 0.713 141 K HN 0.219 nan 8.250 nan 0.000 0.442 142 R N 0.538 121.041 120.500 0.005 0.000 2.062 142 R HA -0.091 4.249 4.340 0.000 0.000 0.229 142 R C 2.322 178.622 176.300 0.000 0.000 1.128 142 R CA 0.929 57.031 56.100 0.003 0.000 0.960 142 R CB -0.839 29.462 30.300 0.002 0.000 0.855 142 R HN 0.296 nan 8.270 nan 0.000 0.432 143 I N 1.983 122.553 120.570 -0.001 0.000 2.394 143 I HA -0.188 3.983 4.170 0.000 0.000 0.251 143 I C 1.680 177.794 176.117 -0.004 0.000 1.136 143 I CA 1.542 62.839 61.300 -0.005 0.000 1.425 143 I CB -0.165 37.830 38.000 -0.009 0.000 1.079 143 I HN 0.157 nan 8.210 nan 0.000 0.425 144 E N 0.096 120.296 120.200 -0.000 0.000 2.106 144 E HA -0.212 4.139 4.350 0.000 0.000 0.192 144 E C 2.014 178.615 176.600 0.002 0.000 0.984 144 E CA 1.308 57.709 56.400 0.002 0.000 0.806 144 E CB -0.171 29.533 29.700 0.007 0.000 0.750 144 E HN 0.617 nan 8.360 nan 0.000 0.458 145 E N 0.676 120.877 120.200 0.002 0.000 2.110 145 E HA -0.164 4.186 4.350 0.000 0.000 0.193 145 E C 2.120 178.720 176.600 0.000 0.000 0.988 145 E CA 0.771 57.172 56.400 0.002 0.000 0.804 145 E CB -0.028 29.673 29.700 0.003 0.000 0.745 145 E HN 0.281 nan 8.360 nan 0.000 0.458 146 I N 1.028 121.597 120.570 -0.002 0.000 2.141 146 I HA -0.215 3.955 4.170 0.000 0.000 0.236 146 I C 2.455 178.569 176.117 -0.005 0.000 1.071 146 I CA 1.314 62.612 61.300 -0.004 0.000 1.345 146 I CB -0.286 37.711 38.000 -0.005 0.000 1.066 146 I HN 0.084 nan 8.210 nan 0.000 0.406 147 S N 0.597 116.292 115.700 -0.007 0.000 2.607 147 S HA -0.031 4.439 4.470 0.000 0.000 0.224 147 S C 0.625 175.222 174.600 -0.005 0.000 0.969 147 S CA -0.396 57.799 58.200 -0.009 0.000 0.927 147 S CB -0.670 62.521 63.200 -0.015 0.000 0.772 147 S HN 0.489 nan 8.310 nan 0.000 0.533 148 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 148 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 148 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 148 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481