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 3hx7_1_a DATA FIRST_RESID 3 DATA SEQUENCE SQIRQNYSTD VEAAVNSLVN LYLQASYTYL SLGFYFDRDD VALEGVSHFF DATA SEQUENCE RELAEEKREG YERLLKMQNQ RGGRALFQDI KKPAEDEWGK TPDAMKAAMA DATA SEQUENCE LEKKLNQALL DLHALGSART DPHLCDFLET HFLDEEVKLI KKMGDHLTNL DATA SEQUENCE HRLGGPEA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.594 174.600 -0.010 0.000 1.055 3 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 3 S CB 0.000 63.201 63.200 0.001 0.000 0.593 4 Q N 2.628 122.420 119.800 -0.013 0.000 2.250 4 Q HA -0.248 4.092 4.340 0.000 0.000 0.218 4 Q C 1.458 177.445 176.000 -0.022 0.000 1.021 4 Q CA 2.962 58.756 55.803 -0.016 0.000 0.933 4 Q CB -0.384 28.344 28.738 -0.016 0.000 0.993 4 Q HN 0.962 nan 8.270 nan 0.000 0.415 5 I N -2.470 118.081 120.570 -0.031 0.000 3.860 5 I HA 0.183 4.353 4.170 0.000 0.000 0.319 5 I C 0.677 176.765 176.117 -0.049 0.000 1.279 5 I CA -0.455 60.818 61.300 -0.045 0.000 1.220 5 I CB -0.020 37.943 38.000 -0.063 0.000 1.027 5 I HN -0.074 nan 8.210 nan 0.000 0.428 6 R N 3.132 123.615 120.500 -0.028 0.000 2.486 6 R HA 0.025 4.366 4.340 0.000 0.000 0.303 6 R C -0.303 175.997 176.300 -0.000 0.000 0.958 6 R CA 0.789 56.888 56.100 -0.002 0.000 1.077 6 R CB 0.167 30.487 30.300 0.034 0.000 0.921 6 R HN 0.573 nan 8.270 nan 0.000 0.406 7 Q N 3.969 123.771 119.800 0.004 0.000 2.313 7 Q HA 0.068 4.408 4.340 0.000 0.000 0.255 7 Q C -0.944 175.072 176.000 0.026 0.000 0.944 7 Q CA -0.582 55.222 55.803 0.001 0.000 0.881 7 Q CB 1.131 29.852 28.738 -0.030 0.000 1.375 7 Q HN 0.807 nan 8.270 nan 0.000 0.422 8 N N 2.119 120.842 118.700 0.038 0.000 2.778 8 N HA -0.254 4.486 4.740 0.000 0.000 0.249 8 N C -1.820 173.757 175.510 0.112 0.000 1.069 8 N CA 1.045 54.124 53.050 0.048 0.000 0.831 8 N CB -0.975 37.530 38.487 0.029 0.000 1.142 8 N HN 0.604 nan 8.380 nan 0.000 0.573 9 Y N 1.707 121.978 120.300 -0.049 0.000 2.595 9 Y HA 0.441 4.991 4.550 0.000 0.000 0.336 9 Y C 0.326 176.198 175.900 -0.046 0.000 0.996 9 Y CA -0.811 57.258 58.100 -0.052 0.000 1.260 9 Y CB -0.017 38.404 38.460 -0.065 0.000 1.108 9 Y HN 0.192 nan 8.280 nan 0.000 0.509 10 S N 1.255 116.810 115.700 -0.242 0.000 2.573 10 S HA 0.000 4.470 4.470 0.000 0.000 0.277 10 S C 1.321 175.698 174.600 -0.372 0.000 1.346 10 S CA 0.044 58.097 58.200 -0.245 0.000 1.034 10 S CB 0.962 64.059 63.200 -0.172 0.000 0.879 10 S HN 0.761 nan 8.310 nan 0.000 0.528 11 T N -1.779 112.637 114.554 -0.230 0.000 3.118 11 T HA 0.002 4.352 4.350 0.000 0.000 0.260 11 T C 0.593 175.180 174.700 -0.190 0.000 1.139 11 T CA 0.924 62.900 62.100 -0.207 0.000 1.085 11 T CB -0.460 68.335 68.868 -0.121 0.000 0.934 11 T HN 0.580 nan 8.240 nan 0.000 0.518 12 D N 1.298 121.590 120.400 -0.180 0.000 2.091 12 D HA 0.010 4.650 4.640 0.000 0.000 0.199 12 D C 2.244 178.448 176.300 -0.160 0.000 0.980 12 D CA 0.766 54.684 54.000 -0.136 0.000 0.831 12 D CB -0.341 40.396 40.800 -0.106 0.000 0.987 12 D HN 0.223 nan 8.370 nan 0.000 0.460 13 V N 0.908 120.687 119.914 -0.225 0.000 2.295 13 V HA -0.229 3.891 4.120 0.000 0.000 0.246 13 V C 2.336 178.279 176.094 -0.252 0.000 1.049 13 V CA 1.794 63.959 62.300 -0.225 0.000 1.024 13 V CB -0.506 31.158 31.823 -0.264 0.000 0.648 13 V HN 0.274 nan 8.190 nan 0.000 0.447 14 E N 0.282 120.221 120.200 -0.435 0.000 2.130 14 E HA -0.265 4.085 4.350 0.000 0.000 0.196 14 E C 2.119 178.643 176.600 -0.127 0.000 0.998 14 E CA 1.565 57.792 56.400 -0.288 0.000 0.806 14 E CB -0.155 29.348 29.700 -0.327 0.000 0.738 14 E HN 0.594 nan 8.360 nan 0.000 0.459 15 A N 0.524 123.268 122.820 -0.127 0.000 2.016 15 A HA 0.157 4.477 4.320 0.000 0.000 0.217 15 A C 2.206 179.758 177.584 -0.054 0.000 1.162 15 A CA 1.115 53.105 52.037 -0.079 0.000 0.662 15 A CB -0.207 18.749 19.000 -0.074 0.000 0.812 15 A HN 0.363 nan 8.150 nan 0.000 0.450 16 A N -0.868 121.917 122.820 -0.059 0.000 2.072 16 A HA 0.227 4.547 4.320 0.000 0.000 0.216 16 A C 2.077 179.652 177.584 -0.015 0.000 1.156 16 A CA 1.203 53.222 52.037 -0.030 0.000 0.701 16 A CB -0.442 18.538 19.000 -0.033 0.000 0.816 16 A HN 0.261 nan 8.150 nan 0.000 0.458 17 V N 0.717 120.618 119.914 -0.022 0.000 2.323 17 V HA -0.187 3.933 4.120 0.000 0.000 0.244 17 V C 2.143 178.244 176.094 0.011 0.000 1.041 17 V CA 1.855 64.155 62.300 -0.001 0.000 1.025 17 V CB -0.649 31.190 31.823 0.027 0.000 0.656 17 V HN 0.573 nan 8.190 nan 0.000 0.451 18 N N -0.575 118.121 118.700 -0.007 0.000 2.519 18 N HA -0.109 4.631 4.740 0.000 0.000 0.186 18 N C 1.934 177.454 175.510 0.017 0.000 1.062 18 N CA 1.360 54.401 53.050 -0.016 0.000 0.910 18 N CB 0.179 38.626 38.487 -0.066 0.000 0.958 18 N HN 0.380 nan 8.380 nan 0.000 0.445 19 S N 0.103 115.816 115.700 0.021 0.000 2.441 19 S HA 0.086 4.556 4.470 0.000 0.000 0.224 19 S C 1.670 176.313 174.600 0.072 0.000 1.043 19 S CA -0.157 58.066 58.200 0.039 0.000 0.948 19 S CB 0.078 63.291 63.200 0.023 0.000 0.810 19 S HN 0.150 nan 8.310 nan 0.000 0.504 20 L N 1.745 123.011 121.223 0.073 0.000 2.141 20 L HA 0.126 4.466 4.340 0.000 0.000 0.209 20 L C 2.128 179.097 176.870 0.164 0.000 1.094 20 L CA 1.307 56.218 54.840 0.119 0.000 0.763 20 L CB -0.666 41.424 42.059 0.053 0.000 0.908 20 L HN 0.149 nan 8.230 nan 0.000 0.437 21 V N 0.264 120.251 119.914 0.121 0.000 2.255 21 V HA -0.317 3.803 4.120 0.000 0.000 0.247 21 V C 2.462 178.632 176.094 0.125 0.000 1.051 21 V CA 2.154 64.549 62.300 0.157 0.000 1.018 21 V CB -0.723 31.204 31.823 0.173 0.000 0.641 21 V HN 0.632 nan 8.190 nan 0.000 0.445 22 N N -0.269 118.494 118.700 0.105 0.000 2.443 22 N HA -0.137 4.603 4.740 0.000 0.000 0.184 22 N C 1.686 177.245 175.510 0.083 0.000 1.037 22 N CA 1.030 54.119 53.050 0.066 0.000 0.896 22 N CB 0.015 38.546 38.487 0.073 0.000 0.959 22 N HN 0.395 nan 8.380 nan 0.000 0.442 23 L N -0.017 121.294 121.223 0.147 0.000 2.095 23 L HA -0.016 4.324 4.340 0.000 0.000 0.204 23 L C 1.668 178.657 176.870 0.199 0.000 1.080 23 L CA 1.358 56.295 54.840 0.161 0.000 0.759 23 L CB -0.777 41.402 42.059 0.199 0.000 0.914 23 L HN 0.053 nan 8.230 nan 0.000 0.439 24 Y N -0.770 119.592 120.300 0.105 0.000 2.314 24 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 24 Y C 2.341 178.330 175.900 0.147 0.000 1.129 24 Y CA 1.164 59.371 58.100 0.178 0.000 1.201 24 Y CB -0.350 38.305 38.460 0.325 0.000 0.999 24 Y HN 0.100 nan 8.280 nan 0.000 0.541 25 L N -0.306 120.974 121.223 0.096 0.000 2.191 25 L HA -0.251 4.090 4.340 0.000 0.000 0.212 25 L C 2.536 179.415 176.870 0.014 0.000 1.103 25 L CA 1.421 56.162 54.840 -0.166 0.000 0.769 25 L CB -0.329 41.510 42.059 -0.367 0.000 0.908 25 L HN 0.295 nan 8.230 nan 0.000 0.438 26 Q N -0.271 119.557 119.800 0.048 0.000 2.062 26 Q HA -0.162 4.178 4.340 0.000 0.000 0.196 26 Q C 2.313 178.314 176.000 0.002 0.000 0.967 26 Q CA 1.330 57.169 55.803 0.060 0.000 0.832 26 Q CB -0.013 28.747 28.738 0.037 0.000 0.899 26 Q HN 0.490 nan 8.270 nan 0.000 0.442 27 A N 0.328 123.099 122.820 -0.081 0.000 1.933 27 A HA -0.187 4.133 4.320 0.000 0.000 0.218 27 A C 2.186 179.616 177.584 -0.256 0.000 1.175 27 A CA 1.803 53.666 52.037 -0.290 0.000 0.628 27 A CB -0.908 17.876 19.000 -0.360 0.000 0.814 27 A HN 0.470 nan 8.150 nan 0.000 0.444 28 S N -1.791 113.924 115.700 0.026 0.000 2.348 28 S HA -0.203 4.267 4.470 0.000 0.000 0.221 28 S C 1.958 176.678 174.600 0.199 0.000 1.033 28 S CA 1.631 59.936 58.200 0.175 0.000 1.010 28 S CB -0.547 62.841 63.200 0.313 0.000 0.891 28 S HN 0.621 nan 8.310 nan 0.000 0.442 29 Y N 2.331 122.641 120.300 0.018 0.000 2.403 29 Y HA 0.019 4.569 4.550 0.000 0.000 0.291 29 Y C 2.510 178.422 175.900 0.020 0.000 1.143 29 Y CA 1.457 59.572 58.100 0.025 0.000 1.257 29 Y CB -1.101 37.364 38.460 0.008 0.000 0.984 29 Y HN 0.295 nan 8.280 nan 0.000 0.550 30 T N -0.611 113.931 114.554 -0.019 0.000 2.809 30 T HA -0.136 4.214 4.350 0.000 0.000 0.260 30 T C 1.485 176.081 174.700 -0.174 0.000 1.039 30 T CA 1.383 63.394 62.100 -0.147 0.000 1.141 30 T CB -0.376 68.328 68.868 -0.273 0.000 0.869 30 T HN 0.233 nan 8.240 nan 0.000 0.437 31 Y N 1.015 121.244 120.300 -0.119 0.000 2.352 31 Y HA 0.089 4.639 4.550 0.000 0.000 0.292 31 Y C 2.062 177.976 175.900 0.023 0.000 1.136 31 Y CA -0.344 57.658 58.100 -0.163 0.000 1.227 31 Y CB -0.895 37.486 38.460 -0.132 0.000 0.991 31 Y HN 0.130 nan 8.280 nan 0.000 0.545 32 L N -1.102 120.286 121.223 0.275 0.000 2.083 32 L HA -0.184 4.157 4.340 0.000 0.000 0.209 32 L C 2.607 179.692 176.870 0.358 0.000 1.083 32 L CA 1.904 56.950 54.840 0.343 0.000 0.752 32 L CB -0.712 41.545 42.059 0.331 0.000 0.899 32 L HN 0.130 nan 8.230 nan 0.000 0.433 33 S N -1.040 114.792 115.700 0.220 0.000 2.368 33 S HA -0.113 4.357 4.470 0.000 0.000 0.224 33 S C 2.007 176.748 174.600 0.236 0.000 1.029 33 S CA 1.220 59.569 58.200 0.248 0.000 0.988 33 S CB -0.329 63.029 63.200 0.264 0.000 0.838 33 S HN 0.462 nan 8.310 nan 0.000 0.462 34 L N 0.843 122.039 121.223 -0.044 0.000 2.012 34 L HA -0.049 4.291 4.340 0.000 0.000 0.210 34 L C 2.760 179.950 176.870 0.534 0.000 1.073 34 L CA 1.367 56.178 54.840 -0.050 0.000 0.748 34 L CB -1.142 40.738 42.059 -0.298 0.000 0.891 34 L HN 0.491 nan 8.230 nan 0.000 0.431 35 G N -0.245 108.833 108.800 0.463 0.000 2.480 35 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 35 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 35 G C 1.211 176.263 174.900 0.254 0.000 1.200 35 G CA 0.667 45.985 45.100 0.363 0.000 0.782 35 G HN 0.248 nan 8.290 nan 0.000 0.554 36 F N -0.402 119.692 119.950 0.239 0.000 2.722 36 F HA 0.125 4.652 4.527 0.000 0.000 0.298 36 F C 2.007 177.925 175.800 0.197 0.000 1.175 36 F CA 0.131 58.246 58.000 0.192 0.000 1.462 36 F CB -0.231 38.868 39.000 0.165 0.000 1.111 36 F HN 0.268 nan 8.300 nan 0.000 0.592 37 Y N -0.728 119.716 120.300 0.240 0.000 2.269 37 Y HA -0.074 4.476 4.550 0.000 0.000 0.294 37 Y C 1.650 177.500 175.900 -0.083 0.000 1.120 37 Y CA 1.173 59.314 58.100 0.070 0.000 1.159 37 Y CB -0.767 37.698 38.460 0.009 0.000 1.024 37 Y HN -0.017 nan 8.280 nan 0.000 0.532 38 F N 0.315 120.236 119.950 -0.048 0.000 2.802 38 F HA 0.028 4.555 4.527 0.000 0.000 0.300 38 F C 1.649 177.353 175.800 -0.160 0.000 1.168 38 F CA 1.229 59.121 58.000 -0.179 0.000 1.433 38 F CB -0.265 38.690 39.000 -0.075 0.000 1.115 38 F HN 0.155 nan 8.300 nan 0.000 0.582 39 D N -0.525 119.871 120.400 -0.005 0.000 2.350 39 D HA 0.044 4.684 4.640 0.000 0.000 0.213 39 D C 0.791 177.067 176.300 -0.040 0.000 1.031 39 D CA 0.054 54.026 54.000 -0.047 0.000 0.861 39 D CB 0.296 41.014 40.800 -0.137 0.000 0.926 39 D HN 0.033 nan 8.370 nan 0.000 0.520 40 R N 0.332 120.783 120.500 -0.082 0.000 2.643 40 R HA 0.102 4.442 4.340 0.000 0.000 0.270 40 R C 0.965 177.220 176.300 -0.074 0.000 1.061 40 R CA 0.508 56.565 56.100 -0.071 0.000 1.107 40 R CB 0.504 30.723 30.300 -0.136 0.000 0.999 40 R HN 0.274 nan 8.270 nan 0.000 0.460 41 D N 0.165 120.543 120.400 -0.037 0.000 2.264 41 D HA -0.169 4.471 4.640 0.000 0.000 0.208 41 D C 0.363 176.639 176.300 -0.040 0.000 0.966 41 D CA 1.096 55.078 54.000 -0.030 0.000 0.864 41 D CB 0.059 40.853 40.800 -0.011 0.000 0.933 41 D HN 0.598 nan 8.370 nan 0.000 0.499 42 D N -0.161 120.206 120.400 -0.055 0.000 2.339 42 D HA -0.006 4.634 4.640 0.000 0.000 0.217 42 D C 1.469 177.720 176.300 -0.083 0.000 1.050 42 D CA -0.039 53.930 54.000 -0.050 0.000 0.856 42 D CB 0.363 41.146 40.800 -0.029 0.000 0.922 42 D HN 0.362 nan 8.370 nan 0.000 0.518 43 V N 0.027 119.857 119.914 -0.139 0.000 2.948 43 V HA 0.369 4.489 4.120 0.000 0.000 0.234 43 V C 1.011 177.063 176.094 -0.070 0.000 1.205 43 V CA 0.058 62.249 62.300 -0.180 0.000 1.234 43 V CB -0.791 30.731 31.823 -0.501 0.000 1.020 43 V HN 0.289 nan 8.190 nan 0.000 0.491 44 A N 1.342 124.121 122.820 -0.069 0.000 1.833 44 A HA -0.195 4.125 4.320 0.000 0.000 0.244 44 A C -0.162 177.423 177.584 0.002 0.000 1.289 44 A CA 0.990 53.011 52.037 -0.027 0.000 0.735 44 A CB -1.645 17.337 19.000 -0.029 0.000 1.194 44 A HN 0.543 nan 8.150 nan 0.000 0.272 45 L N 1.264 122.507 121.223 0.033 0.000 2.480 45 L HA 0.233 4.573 4.340 0.000 0.000 0.253 45 L C 1.313 178.157 176.870 -0.043 0.000 1.324 45 L CA 0.004 54.845 54.840 0.001 0.000 0.916 45 L CB 0.978 43.059 42.059 0.037 0.000 1.160 45 L HN 0.847 nan 8.230 nan 0.000 0.503 46 E N 1.420 121.590 120.200 -0.049 0.000 2.219 46 E HA -0.207 4.143 4.350 0.000 0.000 0.198 46 E C 1.804 178.364 176.600 -0.068 0.000 0.998 46 E CA 1.694 58.060 56.400 -0.056 0.000 0.818 46 E CB 0.329 29.992 29.700 -0.062 0.000 0.741 46 E HN 0.817 nan 8.360 nan 0.000 0.477 47 G N 0.357 109.094 108.800 -0.106 0.000 2.433 47 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 47 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 47 G C 1.631 176.426 174.900 -0.176 0.000 1.186 47 G CA 0.892 45.919 45.100 -0.123 0.000 0.779 47 G HN 0.233 nan 8.290 nan 0.000 0.543 48 V N 0.724 120.433 119.914 -0.341 0.000 2.307 48 V HA -0.158 3.962 4.120 0.000 0.000 0.245 48 V C 3.035 178.805 176.094 -0.541 0.000 1.045 48 V CA 2.183 64.087 62.300 -0.660 0.000 1.024 48 V CB -0.365 30.803 31.823 -1.091 0.000 0.651 48 V HN 0.485 nan 8.190 nan 0.000 0.449 49 S N -1.120 114.431 115.700 -0.248 0.000 2.387 49 S HA -0.318 4.152 4.470 0.000 0.000 0.230 49 S C 2.118 176.704 174.600 -0.024 0.000 1.035 49 S CA 2.115 60.291 58.200 -0.040 0.000 1.014 49 S CB -0.524 62.682 63.200 0.009 0.000 0.836 49 S HN 0.787 nan 8.310 nan 0.000 0.466 50 H N -1.033 117.975 119.070 -0.104 0.000 2.403 50 H HA -0.056 4.500 4.556 0.000 0.000 0.298 50 H C 2.032 177.342 175.328 -0.030 0.000 1.059 50 H CA 1.443 57.453 56.048 -0.064 0.000 1.363 50 H CB -0.426 29.301 29.762 -0.060 0.000 1.410 50 H HN 0.582 nan 8.280 nan 0.000 0.528 51 F N 0.862 120.667 119.950 -0.241 0.000 2.095 51 F HA -0.223 4.304 4.527 0.000 0.000 0.298 51 F C 2.016 177.722 175.800 -0.157 0.000 1.104 51 F CA 1.644 59.494 58.000 -0.251 0.000 1.232 51 F CB -0.799 38.013 39.000 -0.314 0.000 0.987 51 F HN 0.077 nan 8.300 nan 0.000 0.475 52 F N 0.014 119.860 119.950 -0.173 0.000 2.206 52 F HA -0.104 4.423 4.527 0.000 0.000 0.298 52 F C 2.468 178.076 175.800 -0.319 0.000 1.090 52 F CA 0.523 58.327 58.000 -0.327 0.000 1.323 52 F CB -0.371 38.573 39.000 -0.093 0.000 1.028 52 F HN -0.179 nan 8.300 nan 0.000 0.492 53 R N 0.495 120.981 120.500 -0.024 0.000 2.189 53 R HA -0.116 4.224 4.340 0.000 0.000 0.223 53 R C 1.761 177.955 176.300 -0.176 0.000 1.092 53 R CA 0.850 56.922 56.100 -0.046 0.000 0.989 53 R CB -0.258 30.022 30.300 -0.034 0.000 0.876 53 R HN 0.434 nan 8.270 nan 0.000 0.457 54 E N 0.742 120.730 120.200 -0.354 0.000 2.047 54 E HA -0.161 4.189 4.350 0.000 0.000 0.191 54 E C 2.006 178.428 176.600 -0.297 0.000 0.987 54 E CA 0.976 57.152 56.400 -0.373 0.000 0.799 54 E CB -0.044 29.374 29.700 -0.470 0.000 0.752 54 E HN 0.262 nan 8.360 nan 0.000 0.449 55 L N 0.681 121.657 121.223 -0.412 0.000 2.017 55 L HA -0.183 4.157 4.340 0.000 0.000 0.208 55 L C 2.592 179.395 176.870 -0.111 0.000 1.073 55 L CA 0.999 55.589 54.840 -0.416 0.000 0.745 55 L CB -0.522 40.960 42.059 -0.963 0.000 0.894 55 L HN 0.147 nan 8.230 nan 0.000 0.432 56 A N -0.514 122.302 122.820 -0.007 0.000 2.139 56 A HA -0.262 4.058 4.320 0.000 0.000 0.221 56 A C 2.135 179.780 177.584 0.102 0.000 1.159 56 A CA 2.098 54.244 52.037 0.182 0.000 0.662 56 A CB -0.386 18.737 19.000 0.205 0.000 0.796 56 A HN 0.429 nan 8.150 nan 0.000 0.463 57 E N -0.540 119.664 120.200 0.007 0.000 2.364 57 E HA 0.043 4.393 4.350 0.000 0.000 0.196 57 E C 1.795 178.363 176.600 -0.053 0.000 0.990 57 E CA 0.659 57.046 56.400 -0.022 0.000 0.886 57 E CB -0.033 29.639 29.700 -0.046 0.000 0.866 57 E HN 0.683 nan 8.360 nan 0.000 0.493 58 E N -0.003 120.161 120.200 -0.060 0.000 2.152 58 E HA -0.115 4.235 4.350 0.000 0.000 0.192 58 E C 1.513 178.115 176.600 0.002 0.000 0.983 58 E CA 0.661 57.020 56.400 -0.068 0.000 0.818 58 E CB 0.181 29.821 29.700 -0.099 0.000 0.758 58 E HN -0.007 nan 8.360 nan 0.000 0.467 59 K N 0.681 121.133 120.400 0.088 0.000 2.103 59 K HA -0.076 4.244 4.320 0.000 0.000 0.204 59 K C 1.975 178.677 176.600 0.169 0.000 1.052 59 K CA 0.692 57.121 56.287 0.237 0.000 0.945 59 K CB -0.255 32.385 32.500 0.234 0.000 0.722 59 K HN 0.049 nan 8.250 nan 0.000 0.443 60 R N 1.543 122.013 120.500 -0.049 0.000 2.075 60 R HA -0.074 4.266 4.340 0.000 0.000 0.232 60 R C 1.562 177.504 176.300 -0.597 0.000 1.126 60 R CA 1.322 57.098 56.100 -0.540 0.000 0.963 60 R CB 0.082 30.240 30.300 -0.236 0.000 0.858 60 R HN 0.226 nan 8.270 nan 0.000 0.435 61 E N -1.039 119.002 120.200 -0.265 0.000 2.418 61 E HA -0.069 4.281 4.350 0.000 0.000 0.197 61 E C 1.551 178.039 176.600 -0.187 0.000 1.026 61 E CA 0.651 56.923 56.400 -0.214 0.000 0.862 61 E CB 0.193 29.797 29.700 -0.161 0.000 0.799 61 E HN 0.551 nan 8.360 nan 0.000 0.518 62 G N 1.091 109.828 108.800 -0.106 0.000 2.439 62 G HA2 -0.245 3.715 3.960 0.000 0.000 0.212 62 G HA3 -0.245 3.715 3.960 0.000 0.000 0.212 62 G C 1.447 176.429 174.900 0.137 0.000 1.199 62 G CA 0.606 45.706 45.100 -0.001 0.000 0.807 62 G HN 0.387 nan 8.290 nan 0.000 0.537 63 Y N 0.465 120.874 120.300 0.181 0.000 2.421 63 Y HA 0.231 4.781 4.550 0.000 0.000 0.292 63 Y C 2.156 178.150 175.900 0.156 0.000 1.136 63 Y CA 1.128 59.321 58.100 0.156 0.000 1.255 63 Y CB -0.343 38.233 38.460 0.193 0.000 0.991 63 Y HN 0.276 nan 8.280 nan 0.000 0.552 64 E N 0.556 120.708 120.200 -0.078 0.000 2.274 64 E HA -0.122 4.228 4.350 0.000 0.000 0.194 64 E C 2.115 178.769 176.600 0.091 0.000 0.996 64 E CA 0.464 56.865 56.400 0.001 0.000 0.840 64 E CB -0.067 29.542 29.700 -0.152 0.000 0.772 64 E HN 0.530 nan 8.360 nan 0.000 0.491 65 R N 0.558 121.129 120.500 0.118 0.000 2.127 65 R HA -0.007 4.333 4.340 0.000 0.000 0.217 65 R C 2.240 178.788 176.300 0.413 0.000 1.074 65 R CA 0.347 56.572 56.100 0.209 0.000 0.991 65 R CB 0.100 30.476 30.300 0.128 0.000 0.895 65 R HN 0.123 nan 8.270 nan 0.000 0.450 66 L N 0.616 122.086 121.223 0.411 0.000 1.973 66 L HA -0.189 4.151 4.340 0.000 0.000 0.208 66 L C 2.350 179.327 176.870 0.178 0.000 1.073 66 L CA 1.325 56.358 54.840 0.321 0.000 0.746 66 L CB -0.502 41.679 42.059 0.204 0.000 0.891 66 L HN 0.243 nan 8.230 nan 0.000 0.433 67 L N -0.106 121.239 121.223 0.203 0.000 2.261 67 L HA -0.237 4.103 4.340 0.000 0.000 0.216 67 L C 2.555 179.489 176.870 0.107 0.000 1.114 67 L CA 0.906 55.843 54.840 0.162 0.000 0.777 67 L CB -0.365 41.849 42.059 0.258 0.000 0.910 67 L HN 0.204 nan 8.230 nan 0.000 0.440 68 K N -0.001 120.471 120.400 0.120 0.000 2.062 68 K HA -0.156 4.164 4.320 0.000 0.000 0.205 68 K C 2.034 178.657 176.600 0.037 0.000 1.051 68 K CA 1.264 57.602 56.287 0.086 0.000 0.941 68 K CB -0.170 32.395 32.500 0.109 0.000 0.719 68 K HN 0.068 nan 8.250 nan 0.000 0.440 69 M N 0.595 120.203 119.600 0.013 0.000 2.200 69 M HA -0.111 4.369 4.480 0.000 0.000 0.265 69 M C 1.894 178.064 176.300 -0.218 0.000 1.066 69 M CA 1.723 56.928 55.300 -0.159 0.000 1.127 69 M CB -0.524 31.742 32.600 -0.557 0.000 1.379 69 M HN 0.231 nan 8.290 nan 0.000 0.420 70 Q N 1.382 121.101 119.800 -0.135 0.000 2.096 70 Q HA -0.213 4.128 4.340 0.000 0.000 0.208 70 Q C 1.362 177.286 176.000 -0.127 0.000 0.993 70 Q CA 2.767 58.511 55.803 -0.098 0.000 0.862 70 Q CB -0.395 28.338 28.738 -0.008 0.000 0.915 70 Q HN 0.590 nan 8.270 nan 0.000 0.416 71 N N -0.530 118.121 118.700 -0.081 0.000 2.409 71 N HA -0.058 4.682 4.740 0.000 0.000 0.179 71 N C 1.354 176.797 175.510 -0.112 0.000 1.032 71 N CA 0.779 53.785 53.050 -0.074 0.000 0.898 71 N CB -0.048 38.422 38.487 -0.028 0.000 0.971 71 N HN 0.371 nan 8.380 nan 0.000 0.441 72 Q N -0.045 119.675 119.800 -0.135 0.000 2.224 72 Q HA 0.051 4.391 4.340 0.000 0.000 0.203 72 Q C 1.092 176.943 176.000 -0.248 0.000 0.970 72 Q CA 0.794 56.510 55.803 -0.145 0.000 0.865 72 Q CB 0.264 28.945 28.738 -0.095 0.000 0.922 72 Q HN 0.238 nan 8.270 nan 0.000 0.445 73 R N -1.535 118.724 120.500 -0.401 0.000 2.223 73 R HA 0.087 4.427 4.340 0.000 0.000 0.198 73 R C 1.412 177.461 176.300 -0.418 0.000 0.984 73 R CA 0.923 56.653 56.100 -0.618 0.000 1.018 73 R CB 0.617 30.071 30.300 -1.410 0.000 0.945 73 R HN 0.407 nan 8.270 nan 0.000 0.479 74 G N -0.492 108.154 108.800 -0.257 0.000 2.231 74 G HA2 -0.203 3.757 3.960 0.000 0.000 0.206 74 G HA3 -0.203 3.757 3.960 0.000 0.000 0.206 74 G C 0.615 175.521 174.900 0.010 0.000 0.996 74 G CA -0.170 44.877 45.100 -0.088 0.000 0.645 74 G HN 0.600 nan 8.290 nan 0.000 0.498 75 G N -0.126 108.721 108.800 0.079 0.000 2.750 75 G HA2 0.440 4.400 3.960 0.000 0.000 0.250 75 G HA3 0.440 4.400 3.960 0.000 0.000 0.250 75 G C -0.047 174.885 174.900 0.054 0.000 1.230 75 G CA -0.070 45.157 45.100 0.211 0.000 0.883 75 G HN 0.372 nan 8.290 nan 0.000 0.573 76 R N -0.464 120.048 120.500 0.020 0.000 2.599 76 R HA 0.547 4.887 4.340 0.000 0.000 0.295 76 R C 0.021 176.263 176.300 -0.097 0.000 0.963 76 R CA -0.749 55.328 56.100 -0.038 0.000 0.883 76 R CB 1.646 31.922 30.300 -0.041 0.000 1.171 76 R HN 0.652 nan 8.270 nan 0.000 0.450 77 A N 4.079 126.803 122.820 -0.160 0.000 2.409 77 A HA 0.504 4.824 4.320 0.000 0.000 0.262 77 A C -0.302 177.000 177.584 -0.470 0.000 1.113 77 A CA -0.119 51.709 52.037 -0.347 0.000 0.790 77 A CB 0.217 18.968 19.000 -0.414 0.000 1.046 77 A HN 0.586 nan 8.150 nan 0.000 0.496 78 L N 2.906 123.807 121.223 -0.537 0.000 2.404 78 L HA 0.470 4.810 4.340 0.000 0.000 0.272 78 L C -1.396 175.221 176.870 -0.421 0.000 0.980 78 L CA -0.310 54.292 54.840 -0.396 0.000 0.836 78 L CB 1.559 43.510 42.059 -0.181 0.000 1.238 78 L HN 0.641 nan 8.230 nan 0.000 0.408 79 F N 1.549 121.494 119.950 -0.009 0.000 2.422 79 F HA 0.561 5.088 4.527 0.000 0.000 0.333 79 F C 0.591 176.379 175.800 -0.020 0.000 1.095 79 F CA -0.474 57.514 58.000 -0.021 0.000 1.038 79 F CB 1.542 40.526 39.000 -0.027 0.000 1.156 79 F HN 0.444 nan 8.300 nan 0.000 0.483 80 Q N 0.289 120.202 119.800 0.188 0.000 2.990 80 Q HA 0.381 4.721 4.340 0.000 0.000 0.255 80 Q C -1.293 174.747 176.000 0.066 0.000 1.040 80 Q CA -1.193 54.666 55.803 0.093 0.000 0.897 80 Q CB 1.019 29.794 28.738 0.061 0.000 1.429 80 Q HN 0.426 nan 8.270 nan 0.000 0.497 81 D N 0.555 120.978 120.400 0.039 0.000 2.304 81 D HA 0.293 4.933 4.640 0.000 0.000 0.247 81 D C -0.739 175.574 176.300 0.021 0.000 1.089 81 D CA 0.002 54.015 54.000 0.021 0.000 0.910 81 D CB 0.697 41.511 40.800 0.023 0.000 1.199 81 D HN 0.228 nan 8.370 nan 0.000 0.426 82 I N 1.982 122.555 120.570 0.006 0.000 2.307 82 I HA 0.171 4.341 4.170 0.000 0.000 0.289 82 I C 0.519 176.704 176.117 0.113 0.000 1.021 82 I CA -0.744 60.576 61.300 0.033 0.000 1.224 82 I CB 0.635 38.616 38.000 -0.032 0.000 1.376 82 I HN -0.013 nan 8.210 nan 0.000 0.470 83 K N 6.544 127.008 120.400 0.107 0.000 2.401 83 K HA 0.095 4.415 4.320 0.000 0.000 0.278 83 K C 0.258 176.948 176.600 0.150 0.000 1.018 83 K CA -0.391 55.958 56.287 0.104 0.000 0.981 83 K CB 0.714 33.244 32.500 0.051 0.000 0.933 83 K HN 0.560 nan 8.250 nan 0.000 0.477 84 K N 2.812 123.274 120.400 0.105 0.000 2.397 84 K HA 0.085 4.405 4.320 0.000 0.000 0.265 84 K C -2.414 174.090 176.600 -0.160 0.000 0.982 84 K CA -1.094 55.150 56.287 -0.072 0.000 0.931 84 K CB -0.153 32.310 32.500 -0.061 0.000 0.943 84 K HN 0.155 nan 8.250 nan 0.000 0.501 85 P HA -0.025 nan 4.420 nan 0.000 0.270 85 P C 0.083 177.323 177.300 -0.101 0.000 1.223 85 P CA -0.016 63.020 63.100 -0.107 0.000 0.785 85 P CB 0.744 32.449 31.700 0.008 0.000 0.923 86 A N 1.191 123.963 122.820 -0.081 0.000 1.948 86 A HA -0.155 4.165 4.320 0.000 0.000 0.220 86 A C 0.875 178.234 177.584 -0.376 0.000 1.177 86 A CA 1.727 53.646 52.037 -0.197 0.000 0.636 86 A CB -0.479 18.422 19.000 -0.165 0.000 0.815 86 A HN 0.548 nan 8.150 nan 0.000 0.449 87 E N -1.945 117.853 120.200 -0.670 0.000 2.410 87 E HA 0.347 4.698 4.350 0.000 0.000 0.269 87 E C -0.585 175.644 176.600 -0.619 0.000 0.937 87 E CA -0.612 55.299 56.400 -0.816 0.000 0.793 87 E CB 1.157 30.041 29.700 -1.360 0.000 1.314 87 E HN 0.145 nan 8.360 nan 0.000 0.447 88 D N 0.435 120.556 120.400 -0.466 0.000 2.431 88 D HA 0.057 4.697 4.640 0.000 0.000 0.235 88 D C -0.409 175.746 176.300 -0.241 0.000 0.980 88 D CA 0.815 54.682 54.000 -0.221 0.000 0.912 88 D CB 0.731 41.454 40.800 -0.129 0.000 1.056 88 D HN 0.317 nan 8.370 nan 0.000 0.494 89 E N -0.049 119.885 120.200 -0.444 0.000 2.191 89 E HA 0.196 4.547 4.350 0.000 0.000 0.263 89 E C -0.494 175.638 176.600 -0.781 0.000 0.881 89 E CA -0.533 55.544 56.400 -0.537 0.000 0.757 89 E CB 1.394 30.965 29.700 -0.215 0.000 1.147 89 E HN 0.070 nan 8.360 nan 0.000 0.414 90 W N 2.707 123.322 121.300 -1.142 0.000 3.305 90 W HA 0.276 4.936 4.660 0.000 0.000 0.392 90 W C 1.265 177.611 176.519 -0.288 0.000 1.121 90 W CA 0.211 57.208 57.345 -0.580 0.000 1.909 90 W CB -0.099 29.140 29.460 -0.367 0.000 1.065 90 W HN 0.959 nan 8.180 nan 0.000 0.714 91 G N 1.486 110.230 108.800 -0.095 0.000 2.634 91 G HA2 -0.354 3.606 3.960 0.000 0.000 0.309 91 G HA3 -0.354 3.606 3.960 0.000 0.000 0.309 91 G C 0.402 175.475 174.900 0.289 0.000 1.265 91 G CA 0.298 45.473 45.100 0.124 0.000 0.998 91 G HN 0.211 nan 8.290 nan 0.000 0.551 92 K N -0.072 120.486 120.400 0.263 0.000 2.090 92 K HA 0.533 4.853 4.320 0.000 0.000 0.249 92 K C 1.883 178.737 176.600 0.423 0.000 0.995 92 K CA 0.077 56.551 56.287 0.312 0.000 0.914 92 K CB 0.777 33.394 32.500 0.195 0.000 1.057 92 K HN 0.469 nan 8.250 nan 0.000 0.462 93 T N 1.793 116.609 114.554 0.437 0.000 2.649 93 T HA -0.154 4.196 4.350 0.000 0.000 0.268 93 T C -1.167 173.684 174.700 0.251 0.000 1.036 93 T CA 1.622 63.922 62.100 0.334 0.000 1.157 93 T CB -0.867 68.042 68.868 0.067 0.000 0.861 93 T HN 0.497 nan 8.240 nan 0.000 0.445 94 P HA -0.031 nan 4.420 nan 0.000 0.218 94 P C 1.043 178.467 177.300 0.207 0.000 1.149 94 P CA 1.012 64.212 63.100 0.166 0.000 0.817 94 P CB -0.073 31.704 31.700 0.129 0.000 0.785 95 D N -0.398 120.143 120.400 0.235 0.000 2.084 95 D HA -0.130 4.510 4.640 0.000 0.000 0.194 95 D C 2.030 178.521 176.300 0.320 0.000 0.990 95 D CA 1.723 55.866 54.000 0.239 0.000 0.826 95 D CB -0.983 39.950 40.800 0.222 0.000 0.971 95 D HN 0.047 nan 8.370 nan 0.000 0.453 96 A N 0.439 123.528 122.820 0.449 0.000 1.969 96 A HA -0.118 4.202 4.320 0.000 0.000 0.218 96 A C 2.079 179.910 177.584 0.411 0.000 1.169 96 A CA 1.315 53.671 52.037 0.532 0.000 0.635 96 A CB -0.404 19.080 19.000 0.807 0.000 0.810 96 A HN 0.131 nan 8.150 nan 0.000 0.445 97 M N -0.212 119.625 119.600 0.395 0.000 2.319 97 M HA 0.020 4.500 4.480 0.000 0.000 0.265 97 M C 1.672 178.109 176.300 0.230 0.000 1.068 97 M CA 1.495 57.000 55.300 0.341 0.000 1.118 97 M CB -0.416 32.331 32.600 0.245 0.000 1.395 97 M HN 0.358 nan 8.290 nan 0.000 0.435 98 K N -0.676 119.848 120.400 0.207 0.000 2.031 98 K HA 0.051 4.371 4.320 0.000 0.000 0.205 98 K C 1.974 178.665 176.600 0.152 0.000 1.049 98 K CA 1.236 57.617 56.287 0.157 0.000 0.939 98 K CB -0.401 32.184 32.500 0.142 0.000 0.717 98 K HN 0.373 nan 8.250 nan 0.000 0.438 99 A N 1.524 124.462 122.820 0.197 0.000 1.978 99 A HA -0.178 4.142 4.320 0.000 0.000 0.220 99 A C 2.298 179.961 177.584 0.132 0.000 1.170 99 A CA 2.010 54.173 52.037 0.210 0.000 0.636 99 A CB -0.636 18.611 19.000 0.413 0.000 0.810 99 A HN 0.363 nan 8.150 nan 0.000 0.448 100 A N -1.268 121.614 122.820 0.103 0.000 1.929 100 A HA 0.027 4.347 4.320 0.000 0.000 0.216 100 A C 2.114 179.759 177.584 0.102 0.000 1.176 100 A CA 1.912 54.000 52.037 0.085 0.000 0.628 100 A CB -0.429 18.607 19.000 0.061 0.000 0.816 100 A HN 0.555 nan 8.150 nan 0.000 0.444 101 M N 0.507 120.170 119.600 0.105 0.000 2.117 101 M HA -0.045 4.435 4.480 0.000 0.000 0.262 101 M C 2.118 178.455 176.300 0.061 0.000 1.065 101 M CA 1.776 57.125 55.300 0.082 0.000 1.114 101 M CB -0.641 32.008 32.600 0.082 0.000 1.361 101 M HN 0.364 nan 8.290 nan 0.000 0.408 102 A N -0.006 122.851 122.820 0.062 0.000 1.845 102 A HA -0.159 4.161 4.320 0.000 0.000 0.215 102 A C 2.155 179.754 177.584 0.025 0.000 1.195 102 A CA 1.953 54.017 52.037 0.045 0.000 0.616 102 A CB -1.405 17.627 19.000 0.054 0.000 0.832 102 A HN 0.575 nan 8.150 nan 0.000 0.443 103 L N -0.226 121.004 121.223 0.011 0.000 2.043 103 L HA -0.203 4.137 4.340 0.000 0.000 0.212 103 L C 2.231 179.078 176.870 -0.039 0.000 1.075 103 L CA 2.396 57.209 54.840 -0.044 0.000 0.752 103 L CB -0.523 41.458 42.059 -0.130 0.000 0.891 103 L HN 0.396 nan 8.230 nan 0.000 0.432 104 E N -0.322 119.882 120.200 0.006 0.000 2.107 104 E HA -0.175 4.175 4.350 0.000 0.000 0.191 104 E C 2.203 178.816 176.600 0.022 0.000 0.982 104 E CA 0.903 57.312 56.400 0.015 0.000 0.809 104 E CB -0.111 29.617 29.700 0.046 0.000 0.756 104 E HN 0.567 nan 8.360 nan 0.000 0.459 105 K N 0.749 121.165 120.400 0.027 0.000 2.155 105 K HA -0.089 4.231 4.320 0.000 0.000 0.203 105 K C 2.173 178.792 176.600 0.031 0.000 1.052 105 K CA 0.759 57.065 56.287 0.031 0.000 0.948 105 K CB 0.013 32.531 32.500 0.030 0.000 0.728 105 K HN -0.054 nan 8.250 nan 0.000 0.448 106 K N 1.315 121.727 120.400 0.021 0.000 2.057 106 K HA -0.078 4.242 4.320 0.000 0.000 0.206 106 K C 1.930 178.552 176.600 0.037 0.000 1.050 106 K CA 0.893 57.193 56.287 0.022 0.000 0.935 106 K CB 0.073 32.577 32.500 0.006 0.000 0.715 106 K HN 0.046 nan 8.250 nan 0.000 0.439 107 L N 0.826 122.062 121.223 0.022 0.000 2.217 107 L HA -0.097 4.243 4.340 0.000 0.000 0.211 107 L C 2.226 179.178 176.870 0.137 0.000 1.107 107 L CA 0.647 55.525 54.840 0.063 0.000 0.783 107 L CB -0.545 41.463 42.059 -0.086 0.000 0.919 107 L HN 0.292 nan 8.230 nan 0.000 0.442 108 N N 0.795 119.552 118.700 0.095 0.000 2.188 108 N HA -0.213 4.527 4.740 0.000 0.000 0.184 108 N C 1.894 177.456 175.510 0.087 0.000 1.018 108 N CA 1.637 54.747 53.050 0.100 0.000 0.858 108 N CB 0.058 38.586 38.487 0.067 0.000 0.989 108 N HN 0.467 nan 8.380 nan 0.000 0.426 109 Q N -0.006 119.836 119.800 0.070 0.000 2.046 109 Q HA 0.108 4.448 4.340 0.000 0.000 0.200 109 Q C 2.017 178.061 176.000 0.073 0.000 0.975 109 Q CA 1.961 57.801 55.803 0.061 0.000 0.836 109 Q CB -0.945 27.821 28.738 0.047 0.000 0.896 109 Q HN 0.228 nan 8.270 nan 0.000 0.428 110 A N 0.827 123.701 122.820 0.089 0.000 2.070 110 A HA -0.044 4.276 4.320 0.000 0.000 0.220 110 A C 2.115 179.760 177.584 0.103 0.000 1.159 110 A CA 1.126 53.221 52.037 0.097 0.000 0.656 110 A CB -0.642 18.430 19.000 0.121 0.000 0.800 110 A HN 0.426 nan 8.150 nan 0.000 0.453 111 L N -1.039 120.257 121.223 0.121 0.000 2.044 111 L HA -0.098 4.242 4.340 0.000 0.000 0.205 111 L C 2.465 179.394 176.870 0.100 0.000 1.075 111 L CA 1.042 55.947 54.840 0.109 0.000 0.747 111 L CB -0.444 41.699 42.059 0.140 0.000 0.903 111 L HN 0.390 nan 8.230 nan 0.000 0.435 112 L N -0.548 120.726 121.223 0.084 0.000 2.141 112 L HA -0.220 4.120 4.340 0.000 0.000 0.209 112 L C 2.071 179.007 176.870 0.109 0.000 1.094 112 L CA 0.886 55.776 54.840 0.084 0.000 0.763 112 L CB -0.526 41.563 42.059 0.050 0.000 0.908 112 L HN 0.256 nan 8.230 nan 0.000 0.437 113 D N 0.093 120.542 120.400 0.083 0.000 2.084 113 D HA -0.191 4.449 4.640 0.000 0.000 0.194 113 D C 1.995 178.333 176.300 0.062 0.000 0.990 113 D CA 1.113 55.152 54.000 0.064 0.000 0.826 113 D CB -0.169 40.661 40.800 0.051 0.000 0.971 113 D HN 0.086 nan 8.370 nan 0.000 0.453 114 L N 0.013 121.276 121.223 0.065 0.000 2.275 114 L HA -0.104 4.236 4.340 0.000 0.000 0.215 114 L C 1.976 178.885 176.870 0.065 0.000 1.119 114 L CA 1.499 56.366 54.840 0.045 0.000 0.790 114 L CB -0.316 41.761 42.059 0.030 0.000 0.919 114 L HN 0.197 nan 8.230 nan 0.000 0.443 115 H N -1.077 118.002 119.070 0.014 0.000 2.415 115 H HA 0.049 4.605 4.556 0.000 0.000 0.297 115 H C 1.943 177.281 175.328 0.017 0.000 1.048 115 H CA 1.060 57.120 56.048 0.020 0.000 1.365 115 H CB 0.480 30.256 29.762 0.024 0.000 1.421 115 H HN 0.430 nan 8.280 nan 0.000 0.533 116 A N 1.446 124.325 122.820 0.099 0.000 1.855 116 A HA -0.125 4.195 4.320 0.000 0.000 0.215 116 A C 2.346 179.920 177.584 -0.016 0.000 1.191 116 A CA 1.232 53.297 52.037 0.046 0.000 0.613 116 A CB -0.893 18.144 19.000 0.063 0.000 0.829 116 A HN 0.397 nan 8.150 nan 0.000 0.442 117 L N 0.303 121.520 121.223 -0.010 0.000 2.450 117 L HA 0.001 4.341 4.340 0.000 0.000 0.224 117 L C 1.981 178.819 176.870 -0.053 0.000 1.149 117 L CA 1.819 56.643 54.840 -0.028 0.000 0.816 117 L CB -0.701 41.345 42.059 -0.022 0.000 0.932 117 L HN 0.274 nan 8.230 nan 0.000 0.449 118 G N -2.126 106.626 108.800 -0.081 0.000 2.459 118 G HA2 -0.110 3.850 3.960 0.000 0.000 0.213 118 G HA3 -0.110 3.850 3.960 0.000 0.000 0.213 118 G C 1.516 176.345 174.900 -0.117 0.000 1.155 118 G CA 0.556 45.592 45.100 -0.106 0.000 0.811 118 G HN 0.413 nan 8.290 nan 0.000 0.534 119 S N 0.923 116.537 115.700 -0.143 0.000 2.406 119 S HA 0.089 4.559 4.470 0.000 0.000 0.228 119 S C 2.751 177.320 174.600 -0.053 0.000 1.020 119 S CA 0.953 59.093 58.200 -0.099 0.000 0.965 119 S CB -0.187 62.965 63.200 -0.080 0.000 0.798 119 S HN 0.525 nan 8.310 nan 0.000 0.488 120 A N 1.990 124.783 122.820 -0.046 0.000 1.908 120 A HA -0.103 4.217 4.320 0.000 0.000 0.218 120 A C 1.877 179.442 177.584 -0.033 0.000 1.181 120 A CA 1.222 53.239 52.037 -0.032 0.000 0.627 120 A CB -0.244 18.739 19.000 -0.029 0.000 0.818 120 A HN 0.288 nan 8.150 nan 0.000 0.445 121 R N -0.527 119.949 120.500 -0.040 0.000 2.388 121 R HA 0.130 4.470 4.340 0.000 0.000 0.247 121 R C -0.152 176.133 176.300 -0.025 0.000 0.931 121 R CA 0.533 56.612 56.100 -0.036 0.000 1.082 121 R CB -1.193 29.077 30.300 -0.050 0.000 1.135 121 R HN 0.386 nan 8.270 nan 0.000 0.525 122 T N 2.478 117.016 114.554 -0.026 0.000 3.287 122 T HA -0.172 4.178 4.350 0.000 0.000 0.428 122 T C -0.341 174.357 174.700 -0.003 0.000 0.770 122 T CA 1.116 63.205 62.100 -0.018 0.000 2.165 122 T CB -0.945 67.917 68.868 -0.010 0.000 1.677 122 T HN 0.232 nan 8.240 nan 0.000 0.633 123 D N 2.001 122.399 120.400 -0.004 0.000 2.483 123 D HA 0.255 4.895 4.640 0.000 0.000 0.281 123 D C -0.844 175.477 176.300 0.035 0.000 1.174 123 D CA -2.268 51.752 54.000 0.035 0.000 0.938 123 D CB 1.119 41.948 40.800 0.049 0.000 1.002 123 D HN 0.180 nan 8.370 nan 0.000 0.501 124 P HA -0.171 nan 4.420 nan 0.000 0.225 124 P C 1.266 178.617 177.300 0.084 0.000 1.148 124 P CA 0.800 63.926 63.100 0.043 0.000 0.779 124 P CB 0.295 32.021 31.700 0.043 0.000 0.780 125 H N 0.364 119.447 119.070 0.023 0.000 2.343 125 H HA -0.015 4.541 4.556 0.000 0.000 0.303 125 H C 2.003 177.374 175.328 0.072 0.000 1.068 125 H CA 0.919 56.989 56.048 0.037 0.000 1.359 125 H CB -0.398 29.365 29.762 0.002 0.000 1.402 125 H HN 0.004 nan 8.280 nan 0.000 0.515 126 L N 0.578 121.859 121.223 0.097 0.000 2.131 126 L HA -0.159 4.181 4.340 0.000 0.000 0.210 126 L C 2.605 179.529 176.870 0.089 0.000 1.092 126 L CA 1.375 56.252 54.840 0.062 0.000 0.759 126 L CB -0.625 41.481 42.059 0.078 0.000 0.903 126 L HN 0.302 nan 8.230 nan 0.000 0.435 127 C N -0.310 119.005 119.300 0.024 0.000 2.453 127 C HA -0.134 4.326 4.460 0.000 0.000 0.277 127 C C 2.430 177.499 174.990 0.133 0.000 1.262 127 C CA 1.104 60.130 59.018 0.014 0.000 1.718 127 C CB -0.852 26.824 27.740 -0.107 0.000 2.031 127 C HN 0.689 nan 8.230 nan 0.000 0.480 128 D N -0.444 119.990 120.400 0.057 0.000 2.144 128 D HA -0.147 4.493 4.640 0.000 0.000 0.200 128 D C 1.843 178.136 176.300 -0.011 0.000 0.978 128 D CA 0.917 54.926 54.000 0.015 0.000 0.833 128 D CB -0.312 40.473 40.800 -0.026 0.000 0.961 128 D HN 0.489 nan 8.370 nan 0.000 0.470 129 F N 0.724 120.567 119.950 -0.179 0.000 2.065 129 F HA -0.198 4.329 4.527 0.000 0.000 0.298 129 F C 1.871 177.679 175.800 0.013 0.000 1.112 129 F CA 1.526 59.449 58.000 -0.129 0.000 1.212 129 F CB -0.184 38.722 39.000 -0.156 0.000 0.975 129 F HN -0.012 nan 8.300 nan 0.000 0.476 130 L N -0.125 121.165 121.223 0.112 0.000 2.109 130 L HA -0.152 4.188 4.340 0.000 0.000 0.207 130 L C 2.355 179.257 176.870 0.054 0.000 1.086 130 L CA 1.405 56.270 54.840 0.041 0.000 0.760 130 L CB -0.788 41.357 42.059 0.143 0.000 0.910 130 L HN 0.194 nan 8.230 nan 0.000 0.437 131 E N -0.368 119.859 120.200 0.045 0.000 2.051 131 E HA -0.180 4.170 4.350 0.000 0.000 0.192 131 E C 2.115 178.681 176.600 -0.057 0.000 0.991 131 E CA 1.868 58.264 56.400 -0.006 0.000 0.799 131 E CB -0.050 29.661 29.700 0.018 0.000 0.748 131 E HN 0.389 nan 8.360 nan 0.000 0.449 132 T N -0.194 114.271 114.554 -0.148 0.000 2.770 132 T HA -0.062 4.288 4.350 0.000 0.000 0.258 132 T C 1.463 176.019 174.700 -0.241 0.000 1.039 132 T CA 0.930 62.873 62.100 -0.262 0.000 1.143 132 T CB -0.099 68.491 68.868 -0.462 0.000 0.866 132 T HN 0.202 nan 8.240 nan 0.000 0.428 133 H N -0.949 118.065 119.070 -0.093 0.000 2.562 133 H HA 0.299 4.856 4.556 0.000 0.000 0.267 133 H C 1.160 176.380 175.328 -0.180 0.000 0.959 133 H CA 0.394 56.346 56.048 -0.160 0.000 1.204 133 H CB 0.110 29.701 29.762 -0.286 0.000 1.430 133 H HN 0.418 nan 8.280 nan 0.000 0.545 134 F N -0.998 118.896 119.950 -0.093 0.000 2.658 134 F HA 0.131 4.658 4.527 0.000 0.000 0.293 134 F C 2.111 177.909 175.800 -0.004 0.000 0.986 134 F CA -0.097 57.885 58.000 -0.031 0.000 1.182 134 F CB 0.302 39.285 39.000 -0.028 0.000 0.965 134 F HN -0.116 nan 8.300 nan 0.000 0.659 135 L N 0.321 121.641 121.223 0.162 0.000 1.994 135 L HA -0.225 4.115 4.340 0.000 0.000 0.208 135 L C 2.067 178.958 176.870 0.036 0.000 1.071 135 L CA 1.884 56.765 54.840 0.069 0.000 0.745 135 L CB -0.552 41.501 42.059 -0.009 0.000 0.892 135 L HN 0.123 nan 8.230 nan 0.000 0.431 136 D N -0.263 120.144 120.400 0.013 0.000 2.144 136 D HA -0.183 4.457 4.640 0.000 0.000 0.199 136 D C 2.130 178.430 176.300 -0.001 0.000 0.984 136 D CA 0.959 54.958 54.000 -0.002 0.000 0.834 136 D CB 0.136 40.928 40.800 -0.013 0.000 0.955 136 D HN 0.175 nan 8.370 nan 0.000 0.465 137 E N 0.401 120.599 120.200 -0.003 0.000 2.077 137 E HA -0.159 4.191 4.350 0.000 0.000 0.193 137 E C 2.020 178.622 176.600 0.004 0.000 0.989 137 E CA 0.755 57.144 56.400 -0.020 0.000 0.800 137 E CB -0.133 29.529 29.700 -0.064 0.000 0.746 137 E HN 0.431 nan 8.360 nan 0.000 0.452 138 E N 0.523 120.748 120.200 0.043 0.000 2.106 138 E HA -0.085 4.265 4.350 0.000 0.000 0.192 138 E C 2.318 178.936 176.600 0.031 0.000 0.984 138 E CA 0.338 56.773 56.400 0.057 0.000 0.806 138 E CB -0.143 29.621 29.700 0.107 0.000 0.750 138 E HN 0.067 nan 8.360 nan 0.000 0.458 139 V N 1.566 121.493 119.914 0.021 0.000 2.270 139 V HA -0.250 3.870 4.120 0.000 0.000 0.245 139 V C 2.319 178.414 176.094 0.001 0.000 1.043 139 V CA 1.734 64.039 62.300 0.010 0.000 1.014 139 V CB -0.326 31.499 31.823 0.004 0.000 0.645 139 V HN 0.219 nan 8.190 nan 0.000 0.447 140 K N -0.403 119.995 120.400 -0.004 0.000 2.044 140 K HA -0.238 4.082 4.320 0.000 0.000 0.210 140 K C 2.114 178.703 176.600 -0.018 0.000 1.049 140 K CA 1.751 58.031 56.287 -0.011 0.000 0.927 140 K CB -0.515 31.977 32.500 -0.014 0.000 0.713 140 K HN 0.267 nan 8.250 nan 0.000 0.443 141 L N 1.582 122.794 121.223 -0.019 0.000 2.083 141 L HA -0.126 4.214 4.340 0.000 0.000 0.209 141 L C 1.910 178.768 176.870 -0.020 0.000 1.083 141 L CA 1.517 56.341 54.840 -0.027 0.000 0.752 141 L CB -0.226 41.814 42.059 -0.032 0.000 0.899 141 L HN 0.154 nan 8.230 nan 0.000 0.433 142 I N -0.630 119.937 120.570 -0.005 0.000 2.353 142 I HA -0.236 3.934 4.170 0.000 0.000 0.248 142 I C 2.422 178.532 176.117 -0.012 0.000 1.119 142 I CA 1.132 62.433 61.300 0.002 0.000 1.417 142 I CB -0.377 37.632 38.000 0.015 0.000 1.078 142 I HN 0.246 nan 8.210 nan 0.000 0.421 143 K N 1.973 122.364 120.400 -0.015 0.000 2.057 143 K HA -0.224 4.097 4.320 0.000 0.000 0.207 143 K C 2.041 178.616 176.600 -0.043 0.000 1.049 143 K CA 1.727 58.003 56.287 -0.018 0.000 0.931 143 K CB -0.284 32.209 32.500 -0.011 0.000 0.714 143 K HN 0.097 nan 8.250 nan 0.000 0.440 144 K N -0.108 120.250 120.400 -0.070 0.000 2.057 144 K HA -0.088 4.232 4.320 0.000 0.000 0.207 144 K C 2.033 178.426 176.600 -0.345 0.000 1.049 144 K CA 1.805 57.997 56.287 -0.158 0.000 0.931 144 K CB -0.108 32.321 32.500 -0.118 0.000 0.714 144 K HN 0.214 nan 8.250 nan 0.000 0.440 145 M N -0.295 119.182 119.600 -0.204 0.000 2.296 145 M HA -0.052 4.428 4.480 0.000 0.000 0.265 145 M C 2.139 178.410 176.300 -0.048 0.000 1.064 145 M CA 1.366 56.580 55.300 -0.144 0.000 1.109 145 M CB -0.180 32.430 32.600 0.017 0.000 1.396 145 M HN 0.337 nan 8.290 nan 0.000 0.430 146 G N 0.590 109.370 108.800 -0.034 0.000 2.404 146 G HA2 -0.182 3.778 3.960 0.000 0.000 0.215 146 G HA3 -0.182 3.778 3.960 0.000 0.000 0.215 146 G C 1.117 176.032 174.900 0.025 0.000 1.174 146 G CA 0.751 45.855 45.100 0.007 0.000 0.780 146 G HN 0.352 nan 8.290 nan 0.000 0.537 147 D N 0.504 120.914 120.400 0.017 0.000 2.104 147 D HA -0.125 4.515 4.640 0.000 0.000 0.194 147 D C 2.169 178.561 176.300 0.154 0.000 0.994 147 D CA 1.138 55.181 54.000 0.072 0.000 0.830 147 D CB -0.342 40.507 40.800 0.082 0.000 0.959 147 D HN 0.258 nan 8.370 nan 0.000 0.452 148 H N 0.728 119.783 119.070 -0.026 0.000 2.319 148 H HA -0.039 4.517 4.556 0.000 0.000 0.299 148 H C 2.405 177.716 175.328 -0.027 0.000 1.092 148 H CA 0.575 56.584 56.048 -0.066 0.000 1.302 148 H CB -0.735 28.951 29.762 -0.127 0.000 1.373 148 H HN 0.141 nan 8.280 nan 0.000 0.497 149 L N -0.380 120.928 121.223 0.142 0.000 2.201 149 L HA -0.147 4.193 4.340 0.000 0.000 0.212 149 L C 2.297 179.224 176.870 0.095 0.000 1.105 149 L CA 1.293 56.197 54.840 0.107 0.000 0.775 149 L CB -0.349 41.767 42.059 0.094 0.000 0.913 149 L HN 0.283 nan 8.230 nan 0.000 0.440 150 T N -0.772 113.826 114.554 0.073 0.000 2.770 150 T HA -0.103 4.247 4.350 0.000 0.000 0.263 150 T C 1.699 176.448 174.700 0.082 0.000 1.039 150 T CA 1.175 63.309 62.100 0.056 0.000 1.142 150 T CB -0.147 68.742 68.868 0.034 0.000 0.868 150 T HN 0.363 nan 8.240 nan 0.000 0.435 151 N N 1.178 119.914 118.700 0.060 0.000 2.270 151 N HA 0.061 4.802 4.740 0.000 0.000 0.181 151 N C 1.927 177.449 175.510 0.021 0.000 1.016 151 N CA 0.747 53.815 53.050 0.030 0.000 0.870 151 N CB -0.191 38.292 38.487 -0.007 0.000 0.979 151 N HN 0.330 nan 8.380 nan 0.000 0.431 152 L N 0.564 121.803 121.223 0.027 0.000 2.093 152 L HA -0.151 4.189 4.340 0.000 0.000 0.208 152 L C 2.577 179.474 176.870 0.045 0.000 1.085 152 L CA 0.971 55.819 54.840 0.013 0.000 0.755 152 L CB -0.598 41.473 42.059 0.020 0.000 0.904 152 L HN 0.327 nan 8.230 nan 0.000 0.435 153 H N 0.951 120.025 119.070 0.008 0.000 2.395 153 H HA -0.159 4.397 4.556 0.000 0.000 0.299 153 H C 2.331 177.663 175.328 0.006 0.000 1.070 153 H CA 1.509 57.566 56.048 0.014 0.000 1.356 153 H CB 0.153 29.927 29.762 0.020 0.000 1.401 153 H HN 0.228 nan 8.280 nan 0.000 0.524 154 R N 0.791 121.375 120.500 0.140 0.000 2.105 154 R HA -0.048 4.292 4.340 0.000 0.000 0.239 154 R C 0.740 177.032 176.300 -0.015 0.000 1.135 154 R CA 0.706 56.856 56.100 0.083 0.000 0.967 154 R CB -0.271 30.072 30.300 0.072 0.000 0.861 154 R HN 0.236 nan 8.270 nan 0.000 0.442 155 L N 1.365 122.567 121.223 -0.034 0.000 2.415 155 L HA 0.207 4.548 4.340 0.000 0.000 0.269 155 L C 0.351 177.176 176.870 -0.076 0.000 1.244 155 L CA 0.293 55.104 54.840 -0.048 0.000 1.113 155 L CB 0.733 42.764 42.059 -0.046 0.000 1.352 155 L HN 0.503 nan 8.230 nan 0.000 0.433 156 G N 0.439 109.190 108.800 -0.082 0.000 4.887 156 G HA2 0.402 4.362 3.960 0.000 0.000 0.220 156 G HA3 0.402 4.362 3.960 0.000 0.000 0.220 156 G C -0.040 174.814 174.900 -0.076 0.000 0.775 156 G CA 0.124 45.167 45.100 -0.095 0.000 1.041 156 G HN 0.726 nan 8.290 nan 0.000 0.627 157 G N 0.265 109.036 108.800 -0.048 0.000 2.637 157 G HA2 0.605 4.565 3.960 0.000 0.000 0.112 157 G HA3 0.605 4.565 3.960 0.000 0.000 0.112 157 G C -1.319 173.572 174.900 -0.015 0.000 1.181 157 G CA 0.592 45.675 45.100 -0.028 0.000 1.150 157 G HN 0.062 nan 8.290 nan 0.000 0.561 158 P HA 0.118 nan 4.420 nan 0.000 0.218 158 P C 0.560 177.860 177.300 -0.001 0.000 1.152 158 P CA 1.072 64.171 63.100 -0.001 0.000 0.826 158 P CB 0.223 31.926 31.700 0.005 0.000 0.790 159 E N 0.339 120.541 120.200 0.004 0.000 2.296 159 E HA 0.327 4.677 4.350 0.000 0.000 0.196 159 E C 0.769 177.367 176.600 -0.004 0.000 1.143 159 E CA -0.367 56.035 56.400 0.004 0.000 1.145 159 E CB -0.344 29.366 29.700 0.016 0.000 1.215 159 E HN 0.326 nan 8.360 nan 0.000 0.447 160 A N 0.000 122.813 122.820 -0.011 0.000 2.254 160 A HA 0.000 4.320 4.320 0.000 0.000 0.244 160 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 160 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486