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 2uwa_1_C DATA FIRST_RESID -2 DATA SEQUENCE AYVQGPPSPG YYPSSQITSL GFDQGYTNLW GPQHQRVDQG SLTIWLDSTS DATA SEQUENCE GSGFKSINRY RSGYFGANIK LQSGYTAGVI TSFYLSNNQD YPGKHDEIDI DATA SEQUENCE EFLGTIPGKP YTLQTNVFIE GSGDYNIIGR EMRIHLWFDP TQDYHNYAIY DATA SEQUENCE WTPSEIIFFV DDVPIRRYPR KSDATFPLRP LWVYGSVWDA SSWATENGKY DATA SEQUENCE KADYRYQPFV GKYEDFKLGS cTVEAASScN PASVSPYGQL SQQQVAAMEW DATA SEQUENCE VQKNYMVYNY cDDPTRDHTL TPEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.685 177.584 0.169 0.000 1.274 -2 A CA 0.000 52.092 52.037 0.091 0.000 0.836 -2 A CB 0.000 19.014 19.000 0.024 0.000 0.831 -1 Y N -0.729 119.602 120.300 0.052 0.000 2.605 -1 Y HA 0.774 5.325 4.550 0.002 0.000 0.343 -1 Y C -0.464 175.477 175.900 0.069 0.000 1.036 -1 Y CA -1.643 56.488 58.100 0.052 0.000 1.065 -1 Y CB 1.143 39.629 38.460 0.043 0.000 1.288 -1 Y HN 0.506 nan 8.280 nan 0.000 0.481 0 V N 3.250 123.275 119.914 0.184 0.000 2.446 0 V HA 0.098 4.219 4.120 0.002 0.000 0.276 0 V C -0.270 175.926 176.094 0.170 0.000 1.030 0 V CA -0.091 62.284 62.300 0.125 0.000 1.033 0 V CB 0.170 32.077 31.823 0.139 0.000 0.993 0 V HN 0.742 nan 8.190 nan 0.000 0.477 1 Q N 3.302 123.128 119.800 0.043 0.000 2.290 1 Q HA 0.668 5.010 4.340 0.002 0.000 0.259 1 Q C 0.331 176.479 176.000 0.246 0.000 0.941 1 Q CA -0.185 55.687 55.803 0.115 0.000 0.912 1 Q CB 2.159 30.939 28.738 0.071 0.000 1.244 1 Q HN 0.918 nan 8.270 nan 0.000 0.441 2 G N 2.412 111.270 108.800 0.097 0.000 2.866 2 G HA2 0.616 4.577 3.960 0.002 0.000 0.289 2 G HA3 0.616 4.577 3.960 0.002 0.000 0.289 2 G C -2.933 171.408 174.900 -0.932 0.000 1.396 2 G CA -1.243 43.774 45.100 -0.138 0.000 0.848 2 G HN 0.318 nan 8.290 nan 0.000 0.515 3 P HA 0.265 nan 4.420 nan 0.000 0.269 3 P C -2.269 174.486 177.300 -0.909 0.000 1.215 3 P CA -0.907 61.143 63.100 -1.750 0.000 0.780 3 P CB 0.077 31.112 31.700 -1.108 0.000 0.898 4 P HA 0.007 nan 4.420 nan 0.000 0.272 4 P C -0.079 177.094 177.300 -0.211 0.000 1.223 4 P CA -0.021 62.858 63.100 -0.368 0.000 0.784 4 P CB 0.395 31.938 31.700 -0.261 0.000 0.923 5 S N 2.639 118.280 115.700 -0.098 0.000 2.546 5 S HA 0.075 4.546 4.470 0.002 0.000 0.290 5 S C -1.021 173.575 174.600 -0.006 0.000 1.290 5 S CA -0.946 57.256 58.200 0.002 0.000 1.069 5 S CB -0.336 62.903 63.200 0.066 0.000 0.846 5 S HN 0.339 nan 8.310 nan 0.000 0.495 6 P HA 0.176 nan 4.420 nan 0.000 0.241 6 P C 1.053 178.296 177.300 -0.095 0.000 1.191 6 P CA 1.016 64.103 63.100 -0.021 0.000 0.771 6 P CB -0.455 31.259 31.700 0.025 0.000 0.929 7 G N -0.988 107.713 108.800 -0.166 0.000 2.184 7 G HA2 -0.291 3.670 3.960 0.002 0.000 0.264 7 G HA3 -0.291 3.670 3.960 0.002 0.000 0.264 7 G C -0.230 174.480 174.900 -0.318 0.000 0.975 7 G CA 0.461 45.469 45.100 -0.153 0.000 0.642 7 G HN 0.542 nan 8.290 nan 0.000 0.536 8 Y N -0.851 118.926 120.300 -0.871 0.000 2.521 8 Y HA 0.581 5.132 4.550 0.002 0.000 0.332 8 Y C -1.596 173.673 175.900 -1.052 0.000 1.121 8 Y CA -2.144 55.468 58.100 -0.814 0.000 1.037 8 Y CB 1.070 39.320 38.460 -0.350 0.000 1.330 8 Y HN 0.196 nan 8.280 nan 0.000 0.452 9 Y N 6.644 126.370 120.300 -0.957 0.000 2.705 9 Y HA 0.371 4.922 4.550 0.002 0.000 0.355 9 Y C -2.177 173.195 175.900 -0.881 0.000 1.039 9 Y CA -2.329 55.376 58.100 -0.659 0.000 1.233 9 Y CB 1.094 39.331 38.460 -0.373 0.000 1.103 9 Y HN 0.448 nan 8.280 nan 0.000 0.624 10 P HA -0.260 nan 4.420 nan 0.000 0.216 10 P C 1.816 178.740 177.300 -0.628 0.000 1.153 10 P CA 2.405 65.096 63.100 -0.682 0.000 0.858 10 P CB 0.238 31.547 31.700 -0.652 0.000 0.789 11 S N -0.347 115.066 115.700 -0.478 0.000 2.400 11 S HA -0.174 4.298 4.470 0.002 0.000 0.232 11 S C 2.112 176.572 174.600 -0.234 0.000 1.025 11 S CA 1.751 59.761 58.200 -0.318 0.000 0.993 11 S CB -1.704 61.451 63.200 -0.075 0.000 0.808 11 S HN 0.300 nan 8.310 nan 0.000 0.478 12 S N 0.714 116.285 115.700 -0.216 0.000 2.474 12 S HA 0.013 4.484 4.470 0.002 0.000 0.235 12 S C 1.676 176.183 174.600 -0.155 0.000 0.997 12 S CA 0.451 58.553 58.200 -0.164 0.000 0.949 12 S CB -0.378 62.735 63.200 -0.144 0.000 0.766 12 S HN 0.495 nan 8.310 nan 0.000 0.517 13 Q N 0.331 120.010 119.800 -0.201 0.000 2.319 13 Q HA 0.460 4.801 4.340 0.002 0.000 0.202 13 Q C -0.269 175.654 176.000 -0.128 0.000 0.896 13 Q CA 0.141 55.859 55.803 -0.141 0.000 0.942 13 Q CB 0.335 29.003 28.738 -0.117 0.000 1.083 13 Q HN 0.634 nan 8.270 nan 0.000 0.510 14 I N 0.913 121.390 120.570 -0.156 0.000 2.433 14 I HA 0.187 4.358 4.170 0.002 0.000 0.292 14 I C 0.008 176.093 176.117 -0.052 0.000 1.001 14 I CA -0.643 60.588 61.300 -0.114 0.000 1.119 14 I CB 2.102 39.996 38.000 -0.177 0.000 1.289 14 I HN -0.256 nan 8.210 nan 0.000 0.438 15 T N 4.123 118.666 114.554 -0.018 0.000 2.908 15 T HA 0.039 4.390 4.350 0.002 0.000 0.301 15 T C 0.387 175.112 174.700 0.042 0.000 1.019 15 T CA -0.018 62.086 62.100 0.007 0.000 1.152 15 T CB 0.218 69.096 68.868 0.018 0.000 0.966 15 T HN 0.525 nan 8.240 nan 0.000 0.540 16 S N 3.203 118.927 115.700 0.040 0.000 2.548 16 S HA 0.387 4.858 4.470 0.002 0.000 0.277 16 S C 0.119 174.789 174.600 0.117 0.000 1.315 16 S CA -0.692 57.554 58.200 0.077 0.000 1.050 16 S CB 0.170 63.389 63.200 0.031 0.000 0.918 16 S HN 0.411 nan 8.310 nan 0.000 0.497 17 L N 2.019 123.366 121.223 0.207 0.000 2.342 17 L HA 0.635 4.976 4.340 0.002 0.000 0.271 17 L C 0.940 178.008 176.870 0.329 0.000 1.008 17 L CA -1.001 53.975 54.840 0.226 0.000 0.818 17 L CB 1.376 43.572 42.059 0.229 0.000 1.296 17 L HN 0.713 nan 8.230 nan 0.000 0.427 18 G N -0.171 108.772 108.800 0.239 0.000 2.539 18 G HA2 0.141 4.102 3.960 0.002 0.000 0.258 18 G HA3 0.141 4.102 3.960 0.002 0.000 0.258 18 G C 0.342 175.386 174.900 0.239 0.000 1.202 18 G CA -0.257 45.011 45.100 0.281 0.000 0.851 18 G HN 0.641 nan 8.290 nan 0.000 0.556 19 F N 0.767 120.767 119.950 0.082 0.000 2.063 19 F HA -0.229 4.299 4.527 0.002 0.000 0.298 19 F C 2.158 177.887 175.800 -0.119 0.000 1.109 19 F CA 2.516 60.354 58.000 -0.269 0.000 1.212 19 F CB 0.150 39.033 39.000 -0.195 0.000 0.973 19 F HN 0.410 nan 8.300 nan 0.000 0.480 20 D N -0.262 120.150 120.400 0.019 0.000 2.310 20 D HA -0.158 4.484 4.640 0.002 0.000 0.212 20 D C 2.121 178.355 176.300 -0.110 0.000 0.965 20 D CA 1.000 54.962 54.000 -0.064 0.000 0.879 20 D CB -0.359 40.489 40.800 0.080 0.000 0.921 20 D HN 0.574 nan 8.370 nan 0.000 0.510 21 Q N -0.441 119.318 119.800 -0.068 0.000 2.297 21 Q HA 0.022 4.363 4.340 0.002 0.000 0.204 21 Q C 1.881 177.813 176.000 -0.113 0.000 0.962 21 Q CA 1.110 56.884 55.803 -0.050 0.000 0.879 21 Q CB 0.269 29.016 28.738 0.015 0.000 0.947 21 Q HN 0.250 nan 8.270 nan 0.000 0.462 22 G N -1.576 107.091 108.800 -0.222 0.000 2.727 22 G HA2 0.174 4.136 3.960 0.002 0.000 0.207 22 G HA3 0.174 4.136 3.960 0.002 0.000 0.207 22 G C -0.200 174.250 174.900 -0.750 0.000 1.060 22 G CA -0.061 44.792 45.100 -0.411 0.000 0.814 22 G HN 0.082 nan 8.290 nan 0.000 0.576 23 Y N 0.005 119.950 120.300 -0.592 0.000 2.615 23 Y HA 0.603 5.155 4.550 0.002 0.000 0.341 23 Y C 0.112 175.572 175.900 -0.733 0.000 1.089 23 Y CA -0.871 56.808 58.100 -0.701 0.000 1.049 23 Y CB 2.141 39.924 38.460 -1.128 0.000 1.296 23 Y HN 0.056 nan 8.280 nan 0.000 0.470 24 T N -1.907 112.555 114.554 -0.153 0.000 2.901 24 T HA 0.424 4.775 4.350 0.002 0.000 0.293 24 T C -0.808 174.062 174.700 0.283 0.000 1.084 24 T CA -1.109 61.021 62.100 0.050 0.000 1.008 24 T CB 1.687 70.578 68.868 0.038 0.000 1.170 24 T HN 0.594 nan 8.240 nan 0.000 0.509 25 N N -0.022 118.863 118.700 0.308 0.000 2.441 25 N HA 0.214 4.955 4.740 0.002 0.000 0.251 25 N C 0.395 175.971 175.510 0.111 0.000 1.242 25 N CA -0.320 52.846 53.050 0.194 0.000 0.898 25 N CB 0.694 39.232 38.487 0.085 0.000 1.100 25 N HN 0.622 nan 8.380 nan 0.000 0.443 26 L N 2.772 124.028 121.223 0.055 0.000 2.519 26 L HA 0.510 4.851 4.340 0.002 0.000 0.194 26 L C -0.726 176.282 176.870 0.229 0.000 1.072 26 L CA 0.848 55.765 54.840 0.127 0.000 0.845 26 L CB -0.288 41.900 42.059 0.215 0.000 1.138 26 L HN 0.819 nan 8.230 nan 0.000 0.487 27 W N -1.521 119.795 121.300 0.027 0.000 3.031 27 W HA 0.632 5.293 4.660 0.002 0.000 0.337 27 W C 0.489 177.002 176.519 -0.011 0.000 1.187 27 W CA -1.060 56.280 57.345 -0.007 0.000 1.166 27 W CB 0.443 29.880 29.460 -0.038 0.000 1.437 27 W HN 0.383 nan 8.180 nan 0.000 0.551 28 G N 2.573 111.461 108.800 0.147 0.000 2.324 28 G HA2 -0.241 3.720 3.960 0.002 0.000 0.292 28 G HA3 -0.241 3.720 3.960 0.002 0.000 0.292 28 G C -1.043 173.832 174.900 -0.042 0.000 1.079 28 G CA -0.067 45.038 45.100 0.008 0.000 1.026 28 G HN 0.584 nan 8.290 nan 0.000 0.506 29 P HA -0.109 nan 4.420 nan 0.000 0.220 29 P C 1.329 178.606 177.300 -0.037 0.000 1.148 29 P CA 1.093 64.182 63.100 -0.019 0.000 0.803 29 P CB 0.233 31.947 31.700 0.023 0.000 0.782 30 Q N -1.031 118.783 119.800 0.023 0.000 2.444 30 Q HA -0.026 4.315 4.340 0.002 0.000 0.206 30 Q C 0.369 176.211 176.000 -0.262 0.000 0.948 30 Q CA 0.712 56.507 55.803 -0.013 0.000 0.946 30 Q CB -0.693 28.082 28.738 0.061 0.000 1.027 30 Q HN 0.570 nan 8.270 nan 0.000 0.513 31 H N -0.055 118.691 119.070 -0.539 0.000 2.475 31 H HA 0.268 4.825 4.556 0.002 0.000 0.276 31 H C -0.235 174.185 175.328 -1.514 0.000 1.126 31 H CA -0.186 55.045 56.048 -1.362 0.000 1.023 31 H CB 0.494 29.731 29.762 -0.876 0.000 1.669 31 H HN 0.155 nan 8.280 nan 0.000 0.573 32 Q N 0.733 120.035 119.800 -0.829 0.000 2.379 32 Q HA 0.493 4.834 4.340 0.002 0.000 0.278 32 Q C -1.225 174.710 176.000 -0.108 0.000 1.068 32 Q CA -1.236 54.316 55.803 -0.419 0.000 0.816 32 Q CB 2.592 31.146 28.738 -0.306 0.000 1.387 32 Q HN 0.355 nan 8.270 nan 0.000 0.413 33 R N 0.409 120.945 120.500 0.061 0.000 2.740 33 R HA 0.788 5.129 4.340 0.002 0.000 0.273 33 R C -1.621 174.653 176.300 -0.042 0.000 0.998 33 R CA -0.914 55.224 56.100 0.062 0.000 0.900 33 R CB 1.912 32.325 30.300 0.187 0.000 1.223 33 R HN 0.340 nan 8.270 nan 0.000 0.466 34 V N 1.554 121.437 119.914 -0.052 0.000 2.487 34 V HA 0.376 4.497 4.120 0.002 0.000 0.298 34 V C -0.907 175.199 176.094 0.020 0.000 1.028 34 V CA -0.654 61.613 62.300 -0.054 0.000 0.860 34 V CB 1.885 33.673 31.823 -0.058 0.000 0.991 34 V HN 0.787 nan 8.190 nan 0.000 0.427 35 D N 4.647 125.070 120.400 0.038 0.000 2.440 35 D HA 0.291 4.932 4.640 0.002 0.000 0.252 35 D C -0.199 176.130 176.300 0.048 0.000 1.180 35 D CA -0.216 53.809 54.000 0.042 0.000 0.894 35 D CB 1.636 42.459 40.800 0.039 0.000 1.111 35 D HN 0.667 nan 8.370 nan 0.000 0.544 36 Q N 0.868 120.698 119.800 0.050 0.000 2.451 36 Q HA -0.266 4.075 4.340 0.002 0.000 0.305 36 Q C 0.940 176.985 176.000 0.074 0.000 1.345 36 Q CA 0.712 56.545 55.803 0.051 0.000 0.854 36 Q CB -1.554 27.202 28.738 0.030 0.000 1.162 36 Q HN 1.018 nan 8.270 nan 0.000 0.440 37 G N -1.485 107.382 108.800 0.112 0.000 2.225 37 G HA2 -0.336 3.626 3.960 0.002 0.000 0.254 37 G HA3 -0.336 3.626 3.960 0.002 0.000 0.254 37 G C 0.173 175.217 174.900 0.239 0.000 0.988 37 G CA 0.240 45.448 45.100 0.181 0.000 0.625 37 G HN 0.459 nan 8.290 nan 0.000 0.527 38 S N 0.879 116.665 115.700 0.143 0.000 2.525 38 S HA 0.673 5.145 4.470 0.002 0.000 0.278 38 S C -0.004 174.663 174.600 0.112 0.000 1.234 38 S CA -0.546 57.732 58.200 0.131 0.000 1.058 38 S CB 1.852 65.080 63.200 0.046 0.000 0.983 38 S HN 0.481 nan 8.310 nan 0.000 0.495 39 L N 3.410 124.720 121.223 0.144 0.000 2.295 39 L HA 0.519 4.860 4.340 0.002 0.000 0.285 39 L C -0.738 176.210 176.870 0.130 0.000 1.035 39 L CA -0.167 54.666 54.840 -0.012 0.000 0.806 39 L CB 1.493 43.460 42.059 -0.154 0.000 1.214 39 L HN 0.589 nan 8.230 nan 0.000 0.426 40 T N 6.244 120.863 114.554 0.107 0.000 2.812 40 T HA 0.545 4.896 4.350 0.002 0.000 0.282 40 T C -0.243 174.645 174.700 0.313 0.000 0.990 40 T CA -0.326 61.926 62.100 0.252 0.000 0.960 40 T CB 1.385 70.405 68.868 0.254 0.000 0.948 40 T HN 0.564 nan 8.240 nan 0.000 0.438 41 I N 0.105 120.902 120.570 0.379 0.000 2.785 41 I HA 1.020 5.191 4.170 0.002 0.000 0.302 41 I C -1.550 174.873 176.117 0.511 0.000 1.069 41 I CA -1.428 60.038 61.300 0.276 0.000 1.045 41 I CB 2.269 40.359 38.000 0.150 0.000 1.236 41 I HN 0.846 nan 8.210 nan 0.000 0.429 42 W N 4.169 125.605 121.300 0.226 0.000 3.137 42 W HA 0.728 5.389 4.660 0.002 0.000 0.324 42 W C -2.583 174.153 176.519 0.362 0.000 1.253 42 W CA -1.236 56.268 57.345 0.265 0.000 1.183 42 W CB 0.850 30.423 29.460 0.189 0.000 1.424 42 W HN 0.618 nan 8.180 nan 0.000 0.566 43 L N 3.830 125.412 121.223 0.599 0.000 2.322 43 L HA 0.727 5.069 4.340 0.002 0.000 0.281 43 L C -0.898 176.382 176.870 0.684 0.000 1.014 43 L CA -0.123 55.052 54.840 0.559 0.000 0.815 43 L CB 0.933 43.306 42.059 0.524 0.000 1.247 43 L HN 0.676 nan 8.230 nan 0.000 0.421 44 D N 1.049 121.839 120.400 0.649 0.000 2.798 44 D HA 0.328 4.969 4.640 0.002 0.000 0.308 44 D C 0.604 177.197 176.300 0.488 0.000 1.187 44 D CA 0.064 54.440 54.000 0.627 0.000 1.033 44 D CB 0.582 41.686 40.800 0.508 0.000 1.445 44 D HN 0.365 nan 8.370 nan 0.000 0.550 45 S N -1.522 114.329 115.700 0.252 0.000 2.442 45 S HA -0.187 4.285 4.470 0.002 0.000 0.236 45 S C 1.715 176.306 174.600 -0.015 0.000 1.007 45 S CA 1.771 59.884 58.200 -0.145 0.000 0.965 45 S CB -1.297 61.801 63.200 -0.171 0.000 0.773 45 S HN 0.739 nan 8.310 nan 0.000 0.504 46 T N -2.129 112.505 114.554 0.134 0.000 2.937 46 T HA 0.283 4.634 4.350 0.002 0.000 0.260 46 T C 0.763 175.473 174.700 0.017 0.000 1.051 46 T CA 0.616 62.785 62.100 0.114 0.000 1.141 46 T CB -0.193 68.810 68.868 0.226 0.000 0.879 46 T HN 0.417 nan 8.240 nan 0.000 0.459 47 S N -1.438 114.202 115.700 -0.100 0.000 2.578 47 S HA 0.597 5.068 4.470 0.002 0.000 0.272 47 S C -0.132 174.304 174.600 -0.273 0.000 1.145 47 S CA -0.405 57.617 58.200 -0.296 0.000 0.835 47 S CB 1.028 63.895 63.200 -0.554 0.000 1.104 47 S HN 0.711 nan 8.310 nan 0.000 0.458 48 G N 0.890 109.695 108.800 0.008 0.000 2.574 48 G HA2 0.721 4.682 3.960 0.002 0.000 0.248 48 G HA3 0.721 4.682 3.960 0.002 0.000 0.248 48 G C -0.478 174.458 174.900 0.060 0.000 1.422 48 G CA -0.179 45.015 45.100 0.157 0.000 1.051 48 G HN 1.051 nan 8.290 nan 0.000 0.560 49 S N -2.696 113.043 115.700 0.066 0.000 2.547 49 S HA 0.712 5.184 4.470 0.002 0.000 0.270 49 S C -0.611 173.522 174.600 -0.778 0.000 1.150 49 S CA 0.116 58.080 58.200 -0.394 0.000 0.850 49 S CB 1.526 64.562 63.200 -0.273 0.000 1.118 49 S HN 1.648 nan 8.310 nan 0.000 0.461 50 G N 1.879 109.776 108.800 -1.506 0.000 2.742 50 G HA2 0.687 4.648 3.960 0.002 0.000 0.296 50 G HA3 0.687 4.648 3.960 0.002 0.000 0.296 50 G C -1.514 172.920 174.900 -0.777 0.000 1.436 50 G CA -0.649 43.511 45.100 -1.567 0.000 0.928 50 G HN 0.919 nan 8.290 nan 0.000 0.520 51 F N -0.435 119.278 119.950 -0.396 0.000 2.593 51 F HA 0.924 5.452 4.527 0.002 0.000 0.320 51 F C -0.491 175.312 175.800 0.006 0.000 1.060 51 F CA -1.468 56.473 58.000 -0.099 0.000 0.940 51 F CB 2.533 41.581 39.000 0.080 0.000 1.268 51 F HN 0.567 nan 8.300 nan 0.000 0.475 52 K N 1.348 121.873 120.400 0.209 0.000 2.498 52 K HA 0.492 4.813 4.320 0.002 0.000 0.254 52 K C -0.975 175.673 176.600 0.079 0.000 0.933 52 K CA -0.692 55.544 56.287 -0.085 0.000 0.806 52 K CB 2.171 34.557 32.500 -0.190 0.000 1.301 52 K HN 1.033 nan 8.250 nan 0.000 0.432 53 S N 3.113 118.792 115.700 -0.035 0.000 2.568 53 S HA 0.086 4.557 4.470 0.002 0.000 0.282 53 S C 1.447 176.036 174.600 -0.017 0.000 1.338 53 S CA -0.444 57.648 58.200 -0.180 0.000 1.045 53 S CB 0.365 63.519 63.200 -0.077 0.000 0.873 53 S HN 0.624 nan 8.310 nan 0.000 0.516 54 I N 1.232 121.731 120.570 -0.118 0.000 2.394 54 I HA -0.090 4.081 4.170 0.002 0.000 0.251 54 I C 0.954 177.120 176.117 0.082 0.000 1.136 54 I CA 0.815 62.103 61.300 -0.019 0.000 1.425 54 I CB -0.252 37.693 38.000 -0.093 0.000 1.079 54 I HN 0.621 nan 8.210 nan 0.000 0.425 55 N N 0.743 119.396 118.700 -0.078 0.000 2.404 55 N HA 0.339 5.080 4.740 0.002 0.000 0.297 55 N C -0.541 174.474 175.510 -0.826 0.000 1.163 55 N CA -0.602 52.197 53.050 -0.419 0.000 0.864 55 N CB 1.976 40.084 38.487 -0.631 0.000 1.247 55 N HN 0.029 nan 8.380 nan 0.000 0.510 56 R N 0.976 120.748 120.500 -1.213 0.000 2.457 56 R HA 0.349 4.691 4.340 0.002 0.000 0.284 56 R C -1.191 174.576 176.300 -0.889 0.000 1.024 56 R CA -0.266 55.057 56.100 -1.296 0.000 1.025 56 R CB 0.582 30.012 30.300 -1.450 0.000 1.063 56 R HN 0.503 nan 8.270 nan 0.000 0.493 57 Y N 1.507 121.700 120.300 -0.178 0.000 2.499 57 Y HA 0.264 4.815 4.550 0.002 0.000 0.347 57 Y C 0.966 176.982 175.900 0.193 0.000 0.987 57 Y CA -0.859 57.295 58.100 0.089 0.000 1.044 57 Y CB 1.892 40.573 38.460 0.369 0.000 1.245 57 Y HN 0.577 nan 8.280 nan 0.000 0.461 58 R N -0.022 120.629 120.500 0.252 0.000 2.223 58 R HA 0.343 4.685 4.340 0.002 0.000 0.198 58 R C -0.355 175.754 176.300 -0.319 0.000 0.984 58 R CA 0.754 56.888 56.100 0.057 0.000 1.018 58 R CB 0.290 30.585 30.300 -0.008 0.000 0.945 58 R HN 0.546 nan 8.270 nan 0.000 0.479 59 S N -1.838 113.808 115.700 -0.091 0.000 2.611 59 S HA 0.686 5.157 4.470 0.002 0.000 0.270 59 S C -0.543 174.083 174.600 0.043 0.000 1.131 59 S CA -0.457 57.573 58.200 -0.282 0.000 0.826 59 S CB 1.482 64.457 63.200 -0.375 0.000 1.095 59 S HN 0.563 nan 8.310 nan 0.000 0.461 60 G N -0.154 108.596 108.800 -0.084 0.000 2.356 60 G HA2 0.367 4.328 3.960 0.002 0.000 0.300 60 G HA3 0.367 4.328 3.960 0.002 0.000 0.300 60 G C -2.199 172.467 174.900 -0.389 0.000 1.331 60 G CA -0.681 44.183 45.100 -0.393 0.000 0.905 60 G HN 1.550 nan 8.290 nan 0.000 0.587 61 Y N 0.373 120.411 120.300 -0.436 0.000 2.341 61 Y HA 0.728 5.279 4.550 0.002 0.000 0.340 61 Y C -0.915 174.737 175.900 -0.413 0.000 0.997 61 Y CA -0.966 57.075 58.100 -0.098 0.000 1.149 61 Y CB 0.775 39.298 38.460 0.104 0.000 1.171 61 Y HN 0.358 nan 8.280 nan 0.000 0.494 62 F N 5.015 124.954 119.950 -0.018 0.000 2.460 62 F HA 0.705 5.233 4.527 0.002 0.000 0.341 62 F C 0.425 176.363 175.800 0.230 0.000 1.130 62 F CA -0.710 57.409 58.000 0.198 0.000 0.962 62 F CB 1.747 40.891 39.000 0.241 0.000 1.171 62 F HN 0.650 nan 8.300 nan 0.000 0.436 63 G N 0.950 110.003 108.800 0.422 0.000 2.694 63 G HA2 0.866 4.828 3.960 0.002 0.000 0.290 63 G HA3 0.866 4.828 3.960 0.002 0.000 0.290 63 G C -2.017 172.932 174.900 0.081 0.000 1.386 63 G CA -0.938 44.280 45.100 0.196 0.000 0.872 63 G HN 0.880 nan 8.290 nan 0.000 0.475 64 A N -0.164 122.563 122.820 -0.156 0.000 2.612 64 A HA 0.736 5.057 4.320 0.002 0.000 0.293 64 A C -0.866 176.667 177.584 -0.085 0.000 1.075 64 A CA -0.842 51.071 52.037 -0.207 0.000 0.680 64 A CB 1.118 19.907 19.000 -0.352 0.000 1.279 64 A HN 0.642 nan 8.150 nan 0.000 0.411 65 N N 0.381 119.003 118.700 -0.130 0.000 2.422 65 N HA 0.555 5.296 4.740 0.002 0.000 0.264 65 N C -1.070 174.511 175.510 0.118 0.000 1.063 65 N CA -0.005 53.045 53.050 0.000 0.000 0.959 65 N CB 0.765 39.201 38.487 -0.084 0.000 1.087 65 N HN 0.500 nan 8.380 nan 0.000 0.483 66 I N 1.666 122.347 120.570 0.184 0.000 2.608 66 I HA 0.341 4.512 4.170 0.002 0.000 0.295 66 I C -0.338 175.658 176.117 -0.202 0.000 1.049 66 I CA -0.770 60.475 61.300 -0.090 0.000 1.063 66 I CB 2.212 40.045 38.000 -0.279 0.000 1.248 66 I HN 0.332 nan 8.210 nan 0.000 0.424 67 K N 6.225 126.306 120.400 -0.531 0.000 2.397 67 K HA 0.699 5.021 4.320 0.002 0.000 0.253 67 K C -1.610 174.683 176.600 -0.512 0.000 0.932 67 K CA -0.523 55.398 56.287 -0.610 0.000 0.795 67 K CB 1.718 33.581 32.500 -1.063 0.000 1.159 67 K HN 0.545 nan 8.250 nan 0.000 0.424 68 L N 2.167 123.104 121.223 -0.476 0.000 2.365 68 L HA 0.446 4.787 4.340 0.002 0.000 0.267 68 L C 0.025 176.768 176.870 -0.211 0.000 1.033 68 L CA -1.101 53.473 54.840 -0.443 0.000 0.802 68 L CB 1.542 43.108 42.059 -0.822 0.000 1.267 68 L HN 0.659 nan 8.230 nan 0.000 0.457 69 Q N 0.609 120.377 119.800 -0.054 0.000 2.243 69 Q HA 0.310 4.651 4.340 0.002 0.000 0.252 69 Q C -0.368 175.707 176.000 0.125 0.000 0.909 69 Q CA -0.586 55.246 55.803 0.049 0.000 0.922 69 Q CB 1.602 30.413 28.738 0.121 0.000 1.215 69 Q HN 0.746 nan 8.270 nan 0.000 0.427 70 S N 2.510 118.251 115.700 0.068 0.000 2.661 70 S HA 0.834 5.306 4.470 0.002 0.000 0.265 70 S C 0.627 175.241 174.600 0.023 0.000 1.225 70 S CA -0.038 58.195 58.200 0.056 0.000 0.986 70 S CB 0.946 64.159 63.200 0.021 0.000 1.008 70 S HN 1.213 nan 8.310 nan 0.000 0.565 71 G N 0.052 108.832 108.800 -0.032 0.000 2.593 71 G HA2 -0.263 3.698 3.960 0.002 0.000 0.237 71 G HA3 -0.263 3.698 3.960 0.002 0.000 0.237 71 G C -0.567 174.243 174.900 -0.149 0.000 1.312 71 G CA -0.021 45.035 45.100 -0.073 0.000 0.896 71 G HN 1.353 nan 8.290 nan 0.000 0.574 72 Y N 2.170 122.246 120.300 -0.374 0.000 2.587 72 Y HA 0.423 4.974 4.550 0.002 0.000 0.344 72 Y C 1.724 177.483 175.900 -0.234 0.000 1.061 72 Y CA 1.336 59.159 58.100 -0.461 0.000 1.370 72 Y CB 0.686 38.593 38.460 -0.922 0.000 1.163 72 Y HN 0.883 nan 8.280 nan 0.000 0.527 73 T N 2.203 116.467 114.554 -0.483 0.000 3.337 73 T HA 0.532 4.883 4.350 0.002 0.000 0.299 73 T C 0.310 174.622 174.700 -0.647 0.000 0.998 73 T CA -0.133 61.734 62.100 -0.390 0.000 0.948 73 T CB -0.382 68.364 68.868 -0.202 0.000 1.170 73 T HN 0.693 nan 8.240 nan 0.000 0.508 74 A N 0.493 122.764 122.820 -0.916 0.000 2.498 74 A HA 0.572 4.893 4.320 0.002 0.000 0.239 74 A C 1.766 179.054 177.584 -0.494 0.000 1.068 74 A CA 0.555 52.162 52.037 -0.717 0.000 0.766 74 A CB -0.904 17.623 19.000 -0.789 0.000 1.003 74 A HN 1.614 nan 8.150 nan 0.000 0.497 75 G N 0.050 108.584 108.800 -0.443 0.000 2.267 75 G HA2 -0.111 3.850 3.960 0.002 0.000 0.257 75 G HA3 -0.111 3.850 3.960 0.002 0.000 0.257 75 G C 0.614 175.173 174.900 -0.569 0.000 0.998 75 G CA 0.796 45.626 45.100 -0.451 0.000 0.620 75 G HN 2.351 nan 8.290 nan 0.000 0.529 76 V N 1.070 120.638 119.914 -0.577 0.000 2.472 76 V HA 0.800 4.921 4.120 0.002 0.000 0.290 76 V C 0.220 176.043 176.094 -0.452 0.000 1.037 76 V CA -1.173 60.801 62.300 -0.543 0.000 0.908 76 V CB 1.458 32.955 31.823 -0.543 0.000 0.985 76 V HN 0.319 nan 8.190 nan 0.000 0.454 77 I N 5.244 125.482 120.570 -0.552 0.000 2.404 77 I HA 0.429 4.600 4.170 0.002 0.000 0.293 77 I C 0.024 176.128 176.117 -0.022 0.000 0.992 77 I CA -0.308 60.767 61.300 -0.376 0.000 1.149 77 I CB 2.178 39.764 38.000 -0.690 0.000 1.315 77 I HN 0.654 nan 8.210 nan 0.000 0.446 78 T N 4.451 119.120 114.554 0.191 0.000 2.771 78 T HA 0.449 4.800 4.350 0.002 0.000 0.281 78 T C -0.148 174.868 174.700 0.527 0.000 0.982 78 T CA -0.637 61.687 62.100 0.373 0.000 0.978 78 T CB 1.246 70.269 68.868 0.258 0.000 0.930 78 T HN 0.715 nan 8.240 nan 0.000 0.447 79 S N 2.359 118.431 115.700 0.620 0.000 2.599 79 S HA 0.868 5.339 4.470 0.002 0.000 0.294 79 S C -1.327 173.752 174.600 0.800 0.000 1.094 79 S CA -0.906 57.667 58.200 0.620 0.000 0.931 79 S CB 1.780 65.338 63.200 0.597 0.000 1.093 79 S HN 0.554 nan 8.310 nan 0.000 0.488 80 F N 2.508 122.780 119.950 0.538 0.000 2.607 80 F HA 0.679 5.207 4.527 0.002 0.000 0.322 80 F C -1.610 174.473 175.800 0.472 0.000 1.176 80 F CA -0.603 57.691 58.000 0.491 0.000 0.977 80 F CB 1.346 40.664 39.000 0.531 0.000 1.242 80 F HN 0.872 nan 8.300 nan 0.000 0.465 81 Y N 4.217 124.359 120.300 -0.263 0.000 2.689 81 Y HA 0.792 5.343 4.550 0.002 0.000 0.333 81 Y C -2.283 173.503 175.900 -0.190 0.000 1.208 81 Y CA -2.024 55.997 58.100 -0.132 0.000 1.055 81 Y CB 1.124 39.603 38.460 0.031 0.000 1.304 81 Y HN 0.454 nan 8.280 nan 0.000 0.455 82 L N 2.341 123.550 121.223 -0.024 0.000 2.334 82 L HA 0.852 5.193 4.340 0.002 0.000 0.276 82 L C -0.186 176.758 176.870 0.122 0.000 1.014 82 L CA -0.856 53.908 54.840 -0.126 0.000 0.815 82 L CB 1.908 43.710 42.059 -0.428 0.000 1.268 82 L HN 0.814 nan 8.230 nan 0.000 0.428 83 S N 0.865 116.712 115.700 0.246 0.000 2.565 83 S HA 0.489 4.960 4.470 0.002 0.000 0.269 83 S C -1.058 173.761 174.600 0.366 0.000 1.153 83 S CA -0.665 57.708 58.200 0.288 0.000 0.835 83 S CB 1.537 64.878 63.200 0.235 0.000 1.122 83 S HN 0.799 nan 8.310 nan 0.000 0.462 84 N N 1.765 120.656 118.700 0.320 0.000 2.377 84 N HA 0.145 4.886 4.740 0.002 0.000 0.259 84 N C 0.476 176.149 175.510 0.271 0.000 1.332 84 N CA -0.482 52.797 53.050 0.383 0.000 0.877 84 N CB -0.467 38.270 38.487 0.416 0.000 1.299 84 N HN 0.574 nan 8.380 nan 0.000 0.501 85 N N 1.279 119.996 118.700 0.028 0.000 2.272 85 N HA -0.246 4.495 4.740 0.002 0.000 0.185 85 N C 1.344 176.797 175.510 -0.095 0.000 1.014 85 N CA 1.474 54.409 53.050 -0.192 0.000 0.870 85 N CB 0.258 38.311 38.487 -0.723 0.000 0.975 85 N HN 0.700 nan 8.380 nan 0.000 0.433 86 Q N -0.570 119.191 119.800 -0.066 0.000 2.297 86 Q HA -0.068 4.273 4.340 0.002 0.000 0.204 86 Q C 0.524 176.486 176.000 -0.064 0.000 0.962 86 Q CA 1.128 56.877 55.803 -0.091 0.000 0.879 86 Q CB 0.102 28.749 28.738 -0.151 0.000 0.947 86 Q HN 0.233 nan 8.270 nan 0.000 0.462 87 D N -0.118 120.256 120.400 -0.044 0.000 2.240 87 D HA -0.013 4.628 4.640 0.002 0.000 0.206 87 D C -0.134 175.863 176.300 -0.506 0.000 0.963 87 D CA 0.788 54.612 54.000 -0.294 0.000 0.863 87 D CB 0.297 40.834 40.800 -0.439 0.000 0.973 87 D HN 0.373 nan 8.370 nan 0.000 0.501 88 Y N 0.563 120.917 120.300 0.089 0.000 2.470 88 Y HA 0.271 4.822 4.550 0.001 0.000 0.352 88 Y C -2.304 173.637 175.900 0.069 0.000 0.967 88 Y CA -2.244 55.907 58.100 0.084 0.000 1.121 88 Y CB 1.128 39.654 38.460 0.111 0.000 1.149 88 Y HN -0.191 nan 8.280 nan 0.000 0.641 89 P HA 0.041 nan 4.420 nan 0.000 0.263 89 P C 1.092 178.459 177.300 0.112 0.000 1.195 89 P CA 1.543 64.671 63.100 0.047 0.000 0.762 89 P CB 1.077 32.774 31.700 -0.005 0.000 0.799 90 G N 2.591 111.457 108.800 0.109 0.000 2.179 90 G HA2 -0.290 3.672 3.960 0.002 0.000 0.260 90 G HA3 -0.290 3.672 3.960 0.002 0.000 0.260 90 G C 0.319 175.385 174.900 0.277 0.000 0.977 90 G CA 0.521 45.746 45.100 0.208 0.000 0.641 90 G HN 0.677 nan 8.290 nan 0.000 0.533 91 K N 0.814 121.352 120.400 0.231 0.000 3.200 91 K HA 0.272 4.593 4.320 0.002 0.000 0.179 91 K C 0.165 176.855 176.600 0.150 0.000 1.153 91 K CA -0.613 55.769 56.287 0.158 0.000 0.836 91 K CB 0.015 32.586 32.500 0.118 0.000 1.051 91 K HN 0.624 nan 8.250 nan 0.000 0.594 92 H N -1.209 117.884 119.070 0.037 0.000 2.693 92 H HA 0.505 5.062 4.556 0.002 0.000 0.348 92 H C -1.135 174.204 175.328 0.018 0.000 1.222 92 H CA -0.659 55.424 56.048 0.059 0.000 1.270 92 H CB 1.432 31.232 29.762 0.063 0.000 1.798 92 H HN 0.119 nan 8.280 nan 0.000 0.592 93 D N 0.213 120.647 120.400 0.057 0.000 2.252 93 D HA 0.352 4.993 4.640 0.002 0.000 0.245 93 D C -0.476 175.863 176.300 0.065 0.000 1.009 93 D CA -0.399 53.575 54.000 -0.043 0.000 0.870 93 D CB 2.813 43.583 40.800 -0.052 0.000 1.251 93 D HN 0.642 nan 8.370 nan 0.000 0.460 94 E N 0.949 121.151 120.200 0.003 0.000 2.363 94 E HA 0.450 4.801 4.350 0.002 0.000 0.281 94 E C -1.689 174.904 176.600 -0.012 0.000 0.953 94 E CA -0.563 55.898 56.400 0.102 0.000 0.778 94 E CB 1.686 31.567 29.700 0.303 0.000 1.220 94 E HN 0.332 nan 8.360 nan 0.000 0.431 95 I N 3.255 123.802 120.570 -0.039 0.000 2.478 95 I HA 0.379 4.551 4.170 0.002 0.000 0.287 95 I C -1.073 175.130 176.117 0.143 0.000 1.042 95 I CA -0.827 60.445 61.300 -0.046 0.000 1.067 95 I CB 1.744 39.604 38.000 -0.234 0.000 1.233 95 I HN 0.336 nan 8.210 nan 0.000 0.431 96 D N 7.312 127.838 120.400 0.210 0.000 2.362 96 D HA 0.575 5.217 4.640 0.002 0.000 0.247 96 D C -0.487 175.978 176.300 0.276 0.000 1.050 96 D CA -0.209 53.934 54.000 0.239 0.000 0.839 96 D CB 3.094 43.977 40.800 0.139 0.000 1.283 96 D HN 0.293 nan 8.370 nan 0.000 0.477 97 I N 1.558 122.300 120.570 0.286 0.000 2.378 97 I HA 0.221 4.392 4.170 0.002 0.000 0.291 97 I C -0.058 176.057 176.117 -0.003 0.000 0.992 97 I CA -0.430 60.935 61.300 0.108 0.000 1.154 97 I CB 1.429 39.542 38.000 0.188 0.000 1.315 97 I HN 0.070 nan 8.210 nan 0.000 0.448 98 E N 5.879 125.972 120.200 -0.178 0.000 2.246 98 E HA 0.410 4.761 4.350 0.002 0.000 0.266 98 E C -1.502 174.910 176.600 -0.312 0.000 0.880 98 E CA -0.640 55.699 56.400 -0.102 0.000 0.762 98 E CB 2.219 31.978 29.700 0.099 0.000 1.180 98 E HN 0.292 nan 8.360 nan 0.000 0.416 99 F N 3.042 123.006 119.950 0.024 0.000 2.404 99 F HA 0.279 4.808 4.527 0.002 0.000 0.358 99 F C 0.158 175.978 175.800 0.033 0.000 1.120 99 F CA -0.745 57.252 58.000 -0.005 0.000 1.144 99 F CB 0.501 39.414 39.000 -0.146 0.000 1.133 99 F HN 0.177 nan 8.300 nan 0.000 0.495 100 L N 4.140 125.463 121.223 0.167 0.000 2.281 100 L HA 0.408 4.749 4.340 0.002 0.000 0.285 100 L C 1.027 177.863 176.870 -0.057 0.000 1.074 100 L CA -0.675 54.145 54.840 -0.034 0.000 0.817 100 L CB 0.368 42.379 42.059 -0.080 0.000 1.168 100 L HN 0.770 nan 8.230 nan 0.000 0.434 101 G N 1.911 110.590 108.800 -0.201 0.000 2.647 101 G HA2 0.255 4.216 3.960 0.002 0.000 0.234 101 G HA3 0.255 4.216 3.960 0.002 0.000 0.234 101 G C -0.087 174.478 174.900 -0.558 0.000 1.252 101 G CA 0.052 44.921 45.100 -0.385 0.000 0.846 101 G HN 0.569 nan 8.290 nan 0.000 0.589 102 T N -0.589 113.510 114.554 -0.758 0.000 2.716 102 T HA 0.630 4.981 4.350 0.002 0.000 0.286 102 T C -0.398 173.843 174.700 -0.765 0.000 1.052 102 T CA -0.491 61.183 62.100 -0.710 0.000 1.024 102 T CB 1.026 69.443 68.868 -0.751 0.000 1.349 102 T HN 0.864 nan 8.240 nan 0.000 0.525 103 I N -0.357 119.807 120.570 -0.676 0.000 2.740 103 I HA 0.737 4.909 4.170 0.002 0.000 0.303 103 I C -2.856 173.019 176.117 -0.403 0.000 1.044 103 I CA -3.210 57.712 61.300 -0.629 0.000 1.064 103 I CB 2.044 39.617 38.000 -0.712 0.000 1.249 103 I HN 0.332 nan 8.210 nan 0.000 0.433 104 P HA 0.184 nan 4.420 nan 0.000 0.264 104 P C 0.714 177.908 177.300 -0.177 0.000 1.193 104 P CA 0.943 63.930 63.100 -0.188 0.000 0.763 104 P CB 0.737 32.365 31.700 -0.119 0.000 0.810 105 G N 2.114 110.820 108.800 -0.157 0.000 2.232 105 G HA2 -0.188 3.774 3.960 0.002 0.000 0.226 105 G HA3 -0.188 3.774 3.960 0.002 0.000 0.226 105 G C -0.101 174.700 174.900 -0.165 0.000 0.996 105 G CA -0.337 44.681 45.100 -0.136 0.000 0.626 105 G HN 0.539 nan 8.290 nan 0.000 0.509 106 K N 1.821 122.088 120.400 -0.222 0.000 2.323 106 K HA 0.481 4.803 4.320 0.002 0.000 0.259 106 K C -2.672 173.766 176.600 -0.270 0.000 0.947 106 K CA -1.824 54.318 56.287 -0.242 0.000 0.819 106 K CB 2.978 35.321 32.500 -0.263 0.000 1.109 106 K HN 0.095 nan 8.250 nan 0.000 0.429 107 P HA 0.014 nan 4.420 nan 0.000 0.272 107 P C -0.627 176.582 177.300 -0.151 0.000 1.223 107 P CA -0.185 62.765 63.100 -0.250 0.000 0.784 107 P CB 0.411 31.875 31.700 -0.393 0.000 0.923 108 Y N 0.314 120.552 120.300 -0.103 0.000 2.683 108 Y HA 0.018 4.569 4.550 0.002 0.000 0.340 108 Y C 1.383 177.366 175.900 0.138 0.000 1.245 108 Y CA 1.363 59.451 58.100 -0.020 0.000 1.485 108 Y CB 0.108 38.549 38.460 -0.032 0.000 1.328 108 Y HN 0.240 nan 8.280 nan 0.000 0.603 109 T N 5.120 119.855 114.554 0.301 0.000 2.797 109 T HA 0.395 4.746 4.350 0.002 0.000 0.279 109 T C -0.893 173.897 174.700 0.149 0.000 0.991 109 T CA -0.742 61.484 62.100 0.209 0.000 0.979 109 T CB 0.701 69.622 68.868 0.088 0.000 0.943 109 T HN 0.474 nan 8.240 nan 0.000 0.444 110 L N 3.866 125.127 121.223 0.064 0.000 2.265 110 L HA 0.500 4.841 4.340 0.002 0.000 0.289 110 L C -0.119 176.691 176.870 -0.099 0.000 1.033 110 L CA -0.566 54.222 54.840 -0.087 0.000 0.814 110 L CB 1.077 43.080 42.059 -0.093 0.000 1.203 110 L HN 0.631 nan 8.230 nan 0.000 0.423 111 Q N 3.628 123.353 119.800 -0.125 0.000 2.271 111 Q HA 0.439 4.780 4.340 0.002 0.000 0.258 111 Q C -0.904 174.998 176.000 -0.164 0.000 0.936 111 Q CA -0.685 55.067 55.803 -0.085 0.000 0.909 111 Q CB 1.609 30.355 28.738 0.013 0.000 1.253 111 Q HN 0.716 nan 8.270 nan 0.000 0.440 112 T N 1.234 115.635 114.554 -0.255 0.000 2.888 112 T HA 0.639 4.990 4.350 0.002 0.000 0.284 112 T C -0.457 174.027 174.700 -0.359 0.000 1.017 112 T CA -0.805 61.007 62.100 -0.480 0.000 1.022 112 T CB 1.535 69.707 68.868 -1.160 0.000 1.013 112 T HN 0.562 nan 8.240 nan 0.000 0.465 113 N N 0.229 118.751 118.700 -0.296 0.000 2.591 113 N HA 0.607 5.349 4.740 0.002 0.000 0.263 113 N C -2.007 173.258 175.510 -0.408 0.000 1.308 113 N CA -0.589 52.232 53.050 -0.381 0.000 0.837 113 N CB 2.498 40.763 38.487 -0.370 0.000 1.548 113 N HN 0.618 nan 8.380 nan 0.000 0.493 114 V N 2.057 121.514 119.914 -0.762 0.000 2.686 114 V HA 0.610 4.731 4.120 0.002 0.000 0.306 114 V C -1.220 174.301 176.094 -0.955 0.000 1.065 114 V CA -0.597 61.273 62.300 -0.717 0.000 0.894 114 V CB 1.452 32.768 31.823 -0.844 0.000 1.004 114 V HN 0.517 nan 8.190 nan 0.000 0.424 115 F N 4.516 124.301 119.950 -0.276 0.000 2.551 115 F HA 0.809 5.337 4.527 0.002 0.000 0.316 115 F C -0.405 175.241 175.800 -0.256 0.000 1.089 115 F CA -0.780 57.060 58.000 -0.267 0.000 0.915 115 F CB 2.145 40.955 39.000 -0.317 0.000 1.186 115 F HN 0.237 nan 8.300 nan 0.000 0.456 116 I N 1.840 122.402 120.570 -0.012 0.000 2.534 116 I HA 0.267 4.438 4.170 0.002 0.000 0.288 116 I C -0.463 175.633 176.117 -0.035 0.000 1.077 116 I CA -0.793 60.484 61.300 -0.038 0.000 1.051 116 I CB 1.806 39.811 38.000 0.009 0.000 1.234 116 I HN 0.550 nan 8.210 nan 0.000 0.425 117 E N 4.839 125.003 120.200 -0.061 0.000 2.183 117 E HA -0.285 4.066 4.350 0.002 0.000 0.196 117 E C 1.103 177.681 176.600 -0.037 0.000 1.364 117 E CA 1.078 57.445 56.400 -0.055 0.000 0.700 117 E CB -1.021 28.660 29.700 -0.031 0.000 1.106 117 E HN 1.247 nan 8.360 nan 0.000 0.347 118 G N -0.482 108.271 108.800 -0.078 0.000 2.194 118 G HA2 -0.397 3.564 3.960 0.002 0.000 0.236 118 G HA3 -0.397 3.564 3.960 0.002 0.000 0.236 118 G C 0.923 175.794 174.900 -0.049 0.000 0.987 118 G CA 0.972 46.048 45.100 -0.040 0.000 0.635 118 G HN 0.849 nan 8.290 nan 0.000 0.520 119 S N -0.058 115.623 115.700 -0.031 0.000 2.507 119 S HA 0.294 4.765 4.470 0.002 0.000 0.235 119 S C 1.946 176.561 174.600 0.025 0.000 0.988 119 S CA 1.575 59.801 58.200 0.042 0.000 0.944 119 S CB 0.025 63.285 63.200 0.100 0.000 0.762 119 S HN 1.614 nan 8.310 nan 0.000 0.526 120 G N -0.154 108.483 108.800 -0.270 0.000 3.453 120 G HA2 0.256 4.217 3.960 0.002 0.000 0.263 120 G HA3 0.256 4.217 3.960 0.002 0.000 0.263 120 G C 0.538 175.105 174.900 -0.555 0.000 1.060 120 G CA -0.103 44.481 45.100 -0.859 0.000 0.793 120 G HN 0.390 nan 8.290 nan 0.000 0.532 121 D N -0.312 119.904 120.400 -0.306 0.000 2.735 121 D HA 0.087 4.729 4.640 0.002 0.000 0.267 121 D C 1.013 177.037 176.300 -0.460 0.000 1.081 121 D CA 0.732 54.545 54.000 -0.312 0.000 0.980 121 D CB 0.485 41.215 40.800 -0.118 0.000 1.129 121 D HN 0.283 nan 8.370 nan 0.000 0.459 122 Y N 0.519 120.763 120.300 -0.094 0.000 2.837 122 Y HA 0.112 4.663 4.550 0.002 0.000 0.212 122 Y C 0.944 176.802 175.900 -0.071 0.000 0.997 122 Y CA -0.329 57.727 58.100 -0.073 0.000 1.530 122 Y CB -0.339 38.091 38.460 -0.050 0.000 1.272 122 Y HN -0.208 nan 8.280 nan 0.000 0.480 123 N N 1.580 120.356 118.700 0.127 0.000 2.508 123 N HA 0.108 4.849 4.740 0.002 0.000 0.253 123 N C -1.366 174.150 175.510 0.011 0.000 1.145 123 N CA 0.055 53.131 53.050 0.044 0.000 0.973 123 N CB -0.463 38.049 38.487 0.041 0.000 1.305 123 N HN 0.102 nan 8.380 nan 0.000 0.506 124 I N 3.759 124.309 120.570 -0.032 0.000 2.598 124 I HA 0.088 4.259 4.170 0.002 0.000 0.284 124 I C 0.428 176.556 176.117 0.018 0.000 1.140 124 I CA 0.255 61.529 61.300 -0.043 0.000 1.420 124 I CB 0.401 38.333 38.000 -0.114 0.000 1.387 124 I HN 0.454 nan 8.210 nan 0.000 0.553 125 I N 6.273 126.887 120.570 0.073 0.000 2.328 125 I HA 0.358 4.529 4.170 0.002 0.000 0.287 125 I C 0.796 176.947 176.117 0.056 0.000 1.012 125 I CA -0.372 60.964 61.300 0.061 0.000 1.195 125 I CB 1.052 39.085 38.000 0.055 0.000 1.350 125 I HN 0.667 nan 8.210 nan 0.000 0.464 126 G N 5.300 114.095 108.800 -0.008 0.000 2.403 126 G HA2 0.381 4.343 3.960 0.002 0.000 0.259 126 G HA3 0.381 4.343 3.960 0.002 0.000 0.259 126 G C 0.194 174.840 174.900 -0.424 0.000 1.244 126 G CA -0.479 44.542 45.100 -0.131 0.000 0.849 126 G HN 0.662 nan 8.290 nan 0.000 0.532 127 R N 1.572 121.631 120.500 -0.736 0.000 2.881 127 R HA 0.155 4.496 4.340 0.002 0.000 0.331 127 R C -0.659 175.176 176.300 -0.776 0.000 1.207 127 R CA -0.368 54.907 56.100 -1.376 0.000 1.265 127 R CB 0.788 30.456 30.300 -1.053 0.000 1.351 127 R HN 0.559 nan 8.270 nan 0.000 0.613 128 E N 1.546 121.580 120.200 -0.276 0.000 2.313 128 E HA 0.231 4.583 4.350 0.002 0.000 0.276 128 E C -0.369 176.388 176.600 0.263 0.000 1.031 128 E CA 0.049 56.459 56.400 0.017 0.000 0.857 128 E CB 1.366 31.124 29.700 0.095 0.000 1.040 128 E HN 0.104 nan 8.360 nan 0.000 0.408 129 M N 2.825 122.489 119.600 0.107 0.000 2.395 129 M HA 0.458 4.939 4.480 0.002 0.000 0.307 129 M C -1.376 174.958 176.300 0.057 0.000 1.091 129 M CA -0.550 54.819 55.300 0.115 0.000 0.919 129 M CB 1.338 33.961 32.600 0.039 0.000 1.662 129 M HN 0.444 nan 8.290 nan 0.000 0.440 130 R N 5.193 125.757 120.500 0.107 0.000 2.534 130 R HA 0.742 5.084 4.340 0.002 0.000 0.301 130 R C -0.963 175.337 176.300 -0.001 0.000 0.961 130 R CA -0.657 55.466 56.100 0.039 0.000 0.871 130 R CB 2.168 32.502 30.300 0.057 0.000 1.170 130 R HN 0.804 nan 8.270 nan 0.000 0.446 131 I N -2.281 118.279 120.570 -0.018 0.000 2.892 131 I HA 0.539 4.710 4.170 0.002 0.000 0.306 131 I C -0.391 175.705 176.117 -0.035 0.000 1.078 131 I CA -1.157 60.148 61.300 0.010 0.000 1.032 131 I CB 2.077 40.170 38.000 0.155 0.000 1.229 131 I HN 0.410 nan 8.210 nan 0.000 0.435 132 H N 3.183 122.360 119.070 0.179 0.000 2.505 132 H HA 0.634 5.191 4.556 0.002 0.000 0.358 132 H C -0.622 174.764 175.328 0.097 0.000 1.304 132 H CA -0.512 55.621 56.048 0.142 0.000 1.393 132 H CB 1.689 31.556 29.762 0.176 0.000 1.591 132 H HN 0.458 nan 8.280 nan 0.000 0.595 133 L N 0.516 121.729 121.223 -0.016 0.000 2.330 133 L HA 0.168 4.509 4.340 0.002 0.000 0.271 133 L C 0.326 176.867 176.870 -0.548 0.000 1.013 133 L CA -0.811 53.642 54.840 -0.647 0.000 0.816 133 L CB 1.481 42.799 42.059 -1.234 0.000 1.287 133 L HN 0.749 nan 8.230 nan 0.000 0.435 134 W N 1.619 122.574 121.300 -0.575 0.000 3.438 134 W HA 0.373 5.034 4.660 0.002 0.000 0.322 134 W C -0.347 176.214 176.519 0.071 0.000 1.261 134 W CA -0.859 56.367 57.345 -0.198 0.000 1.788 134 W CB -0.711 28.668 29.460 -0.134 0.000 1.065 134 W HN 0.207 nan 8.180 nan 0.000 0.715 135 F N -1.875 117.944 119.950 -0.218 0.000 2.745 135 F HA 0.437 4.965 4.527 0.002 0.000 0.316 135 F C -0.893 174.796 175.800 -0.185 0.000 1.155 135 F CA -2.202 55.697 58.000 -0.167 0.000 0.937 135 F CB 0.724 39.547 39.000 -0.295 0.000 1.361 135 F HN -0.304 nan 8.300 nan 0.000 0.472 136 D N 2.679 123.171 120.400 0.153 0.000 2.380 136 D HA 0.329 4.970 4.640 0.002 0.000 0.230 136 D C -1.767 174.609 176.300 0.127 0.000 1.154 136 D CA -2.434 51.605 54.000 0.065 0.000 0.859 136 D CB 1.485 42.330 40.800 0.075 0.000 1.045 136 D HN 0.344 nan 8.370 nan 0.000 0.495 137 P HA -0.042 nan 4.420 nan 0.000 0.242 137 P C 0.938 178.162 177.300 -0.126 0.000 1.197 137 P CA 0.575 63.661 63.100 -0.022 0.000 0.765 137 P CB 0.063 31.604 31.700 -0.264 0.000 0.936 138 T N -5.001 109.504 114.554 -0.082 0.000 3.044 138 T HA 0.086 4.437 4.350 0.002 0.000 0.250 138 T C 1.661 176.328 174.700 -0.055 0.000 1.081 138 T CA 0.260 62.305 62.100 -0.091 0.000 1.040 138 T CB -0.275 68.584 68.868 -0.015 0.000 0.962 138 T HN -0.105 nan 8.240 nan 0.000 0.506 139 Q N 0.618 120.424 119.800 0.009 0.000 2.376 139 Q HA 0.334 4.676 4.340 0.002 0.000 0.206 139 Q C 0.060 176.063 176.000 0.004 0.000 0.921 139 Q CA 0.651 56.465 55.803 0.018 0.000 0.911 139 Q CB 0.308 29.080 28.738 0.056 0.000 1.032 139 Q HN 0.566 nan 8.270 nan 0.000 0.510 140 D N -1.986 118.423 120.400 0.015 0.000 2.665 140 D HA 0.186 4.827 4.640 0.002 0.000 0.287 140 D C -1.366 174.890 176.300 -0.073 0.000 1.266 140 D CA -0.706 53.269 54.000 -0.041 0.000 0.830 140 D CB 0.744 41.494 40.800 -0.083 0.000 1.356 140 D HN -0.218 nan 8.370 nan 0.000 0.437 141 Y N 1.103 121.308 120.300 -0.158 0.000 2.425 141 Y HA 0.285 4.836 4.550 0.002 0.000 0.331 141 Y C 0.786 176.474 175.900 -0.352 0.000 1.157 141 Y CA 0.507 58.511 58.100 -0.160 0.000 1.372 141 Y CB 0.618 38.975 38.460 -0.171 0.000 1.253 141 Y HN 0.100 nan 8.280 nan 0.000 0.536 142 H N 1.228 120.254 119.070 -0.072 0.000 2.747 142 H HA 0.184 4.741 4.556 0.002 0.000 0.371 142 H C -0.923 174.179 175.328 -0.377 0.000 1.161 142 H CA -1.184 54.663 56.048 -0.335 0.000 1.167 142 H CB 1.979 31.374 29.762 -0.613 0.000 1.732 142 H HN 0.586 nan 8.280 nan 0.000 0.544 143 N N 1.231 119.749 118.700 -0.304 0.000 2.488 143 N HA 0.096 4.838 4.740 0.002 0.000 0.274 143 N C -1.673 173.628 175.510 -0.349 0.000 1.111 143 N CA 0.072 53.010 53.050 -0.187 0.000 0.974 143 N CB 0.436 38.892 38.487 -0.052 0.000 1.089 143 N HN 0.295 nan 8.380 nan 0.000 0.465 144 Y N 1.398 121.810 120.300 0.186 0.000 2.477 144 Y HA 0.735 5.286 4.550 0.002 0.000 0.347 144 Y C -0.146 175.887 175.900 0.221 0.000 0.981 144 Y CA -1.037 57.226 58.100 0.271 0.000 1.033 144 Y CB 2.202 40.861 38.460 0.331 0.000 1.245 144 Y HN 0.697 nan 8.280 nan 0.000 0.455 145 A N 2.566 125.672 122.820 0.475 0.000 2.574 145 A HA 0.826 5.147 4.320 0.002 0.000 0.297 145 A C -1.818 176.022 177.584 0.426 0.000 1.062 145 A CA -0.640 51.579 52.037 0.304 0.000 0.686 145 A CB 1.169 20.059 19.000 -0.183 0.000 1.285 145 A HN 0.684 nan 8.150 nan 0.000 0.403 146 I N 1.734 122.523 120.570 0.365 0.000 2.389 146 I HA 0.321 4.492 4.170 0.002 0.000 0.288 146 I C -1.151 175.186 176.117 0.366 0.000 0.999 146 I CA -0.505 60.958 61.300 0.271 0.000 1.129 146 I CB 1.545 39.674 38.000 0.215 0.000 1.288 146 I HN 0.723 nan 8.210 nan 0.000 0.444 147 Y N 7.177 127.632 120.300 0.258 0.000 2.331 147 Y HA 0.473 5.025 4.550 0.002 0.000 0.338 147 Y C -1.359 174.787 175.900 0.410 0.000 0.992 147 Y CA -0.770 57.551 58.100 0.369 0.000 1.121 147 Y CB 1.264 40.039 38.460 0.525 0.000 1.184 147 Y HN 0.608 nan 8.280 nan 0.000 0.469 148 W N 8.191 129.373 121.300 -0.196 0.000 2.884 148 W HA 0.577 5.238 4.660 0.002 0.000 0.336 148 W C -1.666 174.769 176.519 -0.139 0.000 1.038 148 W CA -0.620 56.681 57.345 -0.072 0.000 1.247 148 W CB 1.262 30.753 29.460 0.050 0.000 1.351 148 W HN 0.746 nan 8.180 nan 0.000 0.446 149 T N 2.328 116.653 114.554 -0.381 0.000 2.864 149 T HA 0.547 4.898 4.350 0.002 0.000 0.289 149 T C -2.430 172.132 174.700 -0.230 0.000 1.082 149 T CA -1.926 59.908 62.100 -0.443 0.000 1.009 149 T CB 2.155 70.873 68.868 -0.251 0.000 1.234 149 T HN 0.129 nan 8.240 nan 0.000 0.526 150 P HA 0.018 nan 4.420 nan 0.000 0.231 150 P C 1.143 178.337 177.300 -0.176 0.000 1.158 150 P CA 0.828 63.887 63.100 -0.068 0.000 0.763 150 P CB -0.011 31.637 31.700 -0.086 0.000 0.805 151 S N -2.250 113.359 115.700 -0.152 0.000 2.526 151 S HA 0.136 4.608 4.470 0.002 0.000 0.220 151 S C 0.421 174.900 174.600 -0.201 0.000 1.017 151 S CA -0.356 57.712 58.200 -0.220 0.000 0.930 151 S CB -0.205 62.946 63.200 -0.082 0.000 0.856 151 S HN 0.273 nan 8.310 nan 0.000 0.497 152 E N -0.148 120.102 120.200 0.083 0.000 2.392 152 E HA 0.513 4.864 4.350 0.002 0.000 0.281 152 E C -1.836 175.158 176.600 0.656 0.000 1.088 152 E CA -1.037 55.589 56.400 0.376 0.000 0.850 152 E CB 0.486 30.359 29.700 0.290 0.000 1.267 152 E HN 0.223 nan 8.360 nan 0.000 0.438 153 I N 1.719 122.686 120.570 0.662 0.000 2.474 153 I HA 0.500 4.671 4.170 0.002 0.000 0.294 153 I C -0.550 175.750 176.117 0.304 0.000 1.005 153 I CA -0.935 60.611 61.300 0.410 0.000 1.113 153 I CB 1.563 39.679 38.000 0.194 0.000 1.289 153 I HN 0.418 nan 8.210 nan 0.000 0.436 154 I N 5.381 126.093 120.570 0.237 0.000 2.533 154 I HA 0.388 4.559 4.170 0.002 0.000 0.290 154 I C -1.130 174.962 176.117 -0.041 0.000 1.056 154 I CA -0.482 60.892 61.300 0.122 0.000 1.057 154 I CB 1.857 39.914 38.000 0.096 0.000 1.240 154 I HN 0.276 nan 8.210 nan 0.000 0.423 155 F N 5.185 125.166 119.950 0.051 0.000 2.420 155 F HA 0.574 5.102 4.527 0.002 0.000 0.342 155 F C -0.349 175.451 175.800 0.001 0.000 1.113 155 F CA -0.450 57.635 58.000 0.142 0.000 1.059 155 F CB 1.045 40.145 39.000 0.166 0.000 1.128 155 F HN 0.142 nan 8.300 nan 0.000 0.475 156 F N 1.570 121.795 119.950 0.457 0.000 2.546 156 F HA 0.726 5.254 4.527 0.002 0.000 0.320 156 F C -0.649 175.393 175.800 0.403 0.000 1.076 156 F CA -1.155 57.081 58.000 0.393 0.000 0.928 156 F CB 2.065 41.271 39.000 0.343 0.000 1.189 156 F HN -0.002 nan 8.300 nan 0.000 0.465 157 V N 1.988 122.253 119.914 0.585 0.000 2.525 157 V HA 0.270 4.392 4.120 0.002 0.000 0.299 157 V C -0.884 175.445 176.094 0.390 0.000 1.034 157 V CA -1.152 61.390 62.300 0.404 0.000 0.863 157 V CB 1.454 33.550 31.823 0.454 0.000 0.999 157 V HN 0.809 nan 8.190 nan 0.000 0.423 158 D N 3.498 123.992 120.400 0.156 0.000 2.701 158 D HA -0.190 4.451 4.640 0.002 0.000 0.235 158 D C 0.639 177.089 176.300 0.250 0.000 1.155 158 D CA 1.423 55.512 54.000 0.149 0.000 0.649 158 D CB -0.671 40.224 40.800 0.158 0.000 1.050 158 D HN 0.925 nan 8.370 nan 0.000 0.425 159 D N -2.724 117.846 120.400 0.283 0.000 3.077 159 D HA -0.198 4.443 4.640 0.002 0.000 0.217 159 D C -0.047 176.535 176.300 0.469 0.000 1.162 159 D CA 0.941 55.111 54.000 0.284 0.000 0.943 159 D CB -0.984 39.913 40.800 0.163 0.000 1.122 159 D HN 0.333 nan 8.370 nan 0.000 0.413 160 V N 1.653 121.877 119.914 0.517 0.000 2.370 160 V HA 0.320 4.441 4.120 0.002 0.000 0.279 160 V C -1.895 174.459 176.094 0.432 0.000 1.029 160 V CA -1.278 61.274 62.300 0.420 0.000 0.870 160 V CB 1.679 33.691 31.823 0.316 0.000 0.984 160 V HN -0.121 nan 8.190 nan 0.000 0.451 161 P HA 0.241 nan 4.420 nan 0.000 0.276 161 P C 0.599 177.954 177.300 0.092 0.000 1.235 161 P CA 0.004 63.013 63.100 -0.152 0.000 0.772 161 P CB 0.818 32.357 31.700 -0.267 0.000 0.871 162 I N 0.456 121.118 120.570 0.154 0.000 4.035 162 I HA 0.401 4.572 4.170 0.002 0.000 0.321 162 I C 0.644 176.871 176.117 0.183 0.000 1.289 162 I CA 0.112 61.549 61.300 0.230 0.000 1.236 162 I CB 0.384 38.574 38.000 0.317 0.000 1.076 162 I HN 0.179 nan 8.210 nan 0.000 0.418 163 R N 1.633 122.256 120.500 0.204 0.000 2.604 163 R HA 0.482 4.823 4.340 0.002 0.000 0.261 163 R C -1.563 174.930 176.300 0.322 0.000 1.080 163 R CA -0.664 55.586 56.100 0.250 0.000 0.917 163 R CB 1.965 32.400 30.300 0.225 0.000 1.252 163 R HN 0.246 nan 8.270 nan 0.000 0.456 164 R N 3.349 124.016 120.500 0.278 0.000 2.534 164 R HA 0.283 4.625 4.340 0.002 0.000 0.301 164 R C -1.938 174.583 176.300 0.368 0.000 0.961 164 R CA -0.542 55.733 56.100 0.292 0.000 0.871 164 R CB 1.322 31.732 30.300 0.184 0.000 1.170 164 R HN 0.674 nan 8.270 nan 0.000 0.446 165 Y N 7.159 127.641 120.300 0.304 0.000 2.575 165 Y HA 0.437 4.988 4.550 0.002 0.000 0.326 165 Y C -2.329 173.784 175.900 0.356 0.000 0.979 165 Y CA -2.360 55.934 58.100 0.322 0.000 1.286 165 Y CB 1.262 39.940 38.460 0.364 0.000 1.093 165 Y HN 0.524 nan 8.280 nan 0.000 0.501 166 P HA 0.155 nan 4.420 nan 0.000 0.277 166 P C -0.875 176.369 177.300 -0.094 0.000 1.240 166 P CA -0.524 62.593 63.100 0.027 0.000 0.798 166 P CB 1.130 32.813 31.700 -0.029 0.000 0.979 167 R N 2.447 122.750 120.500 -0.330 0.000 2.345 167 R HA 0.076 4.417 4.340 0.002 0.000 0.331 167 R C 0.836 177.003 176.300 -0.221 0.000 1.067 167 R CA 0.175 55.953 56.100 -0.536 0.000 0.962 167 R CB -0.008 29.684 30.300 -1.012 0.000 0.987 167 R HN 0.394 nan 8.270 nan 0.000 0.451 168 K N 1.221 121.557 120.400 -0.106 0.000 2.370 168 K HA 0.074 4.395 4.320 0.002 0.000 0.194 168 K C -0.038 176.552 176.600 -0.018 0.000 1.070 168 K CA 0.449 56.698 56.287 -0.064 0.000 0.998 168 K CB 0.745 33.208 32.500 -0.062 0.000 0.911 168 K HN 0.669 nan 8.250 nan 0.000 0.533 169 S N -0.600 115.118 115.700 0.030 0.000 2.567 169 S HA 0.204 4.676 4.470 0.002 0.000 0.270 169 S C -0.493 174.178 174.600 0.119 0.000 1.152 169 S CA -0.810 57.424 58.200 0.057 0.000 0.835 169 S CB 1.494 64.730 63.200 0.060 0.000 1.115 169 S HN -0.131 nan 8.310 nan 0.000 0.459 170 D N 1.624 122.087 120.400 0.105 0.000 2.144 170 D HA 0.061 4.702 4.640 0.002 0.000 0.199 170 D C 2.144 178.538 176.300 0.156 0.000 0.984 170 D CA 1.915 56.001 54.000 0.143 0.000 0.834 170 D CB -0.562 40.295 40.800 0.096 0.000 0.955 170 D HN 0.751 nan 8.370 nan 0.000 0.465 171 A N 0.128 123.019 122.820 0.119 0.000 2.070 171 A HA -0.093 4.228 4.320 0.002 0.000 0.220 171 A C 2.006 179.673 177.584 0.139 0.000 1.159 171 A CA 1.971 54.071 52.037 0.106 0.000 0.656 171 A CB -0.514 18.534 19.000 0.080 0.000 0.800 171 A HN 0.351 nan 8.150 nan 0.000 0.453 172 T N -5.156 109.514 114.554 0.194 0.000 3.129 172 T HA 0.485 4.836 4.350 0.002 0.000 0.267 172 T C -0.257 174.700 174.700 0.429 0.000 1.018 172 T CA -0.377 61.879 62.100 0.260 0.000 0.903 172 T CB -0.388 68.622 68.868 0.236 0.000 1.067 172 T HN 0.154 nan 8.240 nan 0.000 0.549 173 F N 2.864 122.943 119.950 0.216 0.000 2.557 173 F HA 0.540 5.068 4.527 0.002 0.000 0.316 173 F C -2.791 173.137 175.800 0.213 0.000 1.141 173 F CA -2.582 55.586 58.000 0.281 0.000 0.922 173 F CB 2.212 41.366 39.000 0.257 0.000 1.194 173 F HN -0.177 nan 8.300 nan 0.000 0.443 174 P HA 0.160 nan 4.420 nan 0.000 0.270 174 P C 0.020 177.473 177.300 0.255 0.000 1.242 174 P CA 0.336 63.380 63.100 -0.094 0.000 0.768 174 P CB 1.004 32.501 31.700 -0.339 0.000 0.820 175 L N 2.208 123.624 121.223 0.322 0.000 2.672 175 L HA 0.221 4.562 4.340 0.002 0.000 0.236 175 L C 1.388 178.479 176.870 0.368 0.000 1.092 175 L CA 0.091 55.175 54.840 0.406 0.000 0.887 175 L CB 0.058 42.292 42.059 0.292 0.000 1.168 175 L HN 0.238 nan 8.230 nan 0.000 0.502 176 R N 0.588 121.264 120.500 0.294 0.000 2.528 176 R HA 0.329 4.670 4.340 0.002 0.000 0.271 176 R C -2.291 174.243 176.300 0.390 0.000 1.056 176 R CA -1.861 54.397 56.100 0.263 0.000 1.117 176 R CB 0.024 30.407 30.300 0.138 0.000 1.085 176 R HN -0.215 nan 8.270 nan 0.000 0.530 177 P HA -0.004 nan 4.420 nan 0.000 0.267 177 P C -0.829 176.578 177.300 0.178 0.000 1.201 177 P CA 0.417 63.704 63.100 0.312 0.000 0.775 177 P CB 0.512 32.272 31.700 0.099 0.000 0.854 178 L N 1.180 122.456 121.223 0.088 0.000 2.388 178 L HA 0.519 4.860 4.340 0.002 0.000 0.264 178 L C -0.568 176.215 176.870 -0.145 0.000 0.998 178 L CA -0.754 54.043 54.840 -0.071 0.000 0.817 178 L CB 1.609 43.442 42.059 -0.377 0.000 1.338 178 L HN 0.397 nan 8.230 nan 0.000 0.414 179 W N 0.910 122.175 121.300 -0.059 0.000 2.415 179 W HA 0.633 5.294 4.660 0.002 0.000 0.355 179 W C -0.466 175.818 176.519 -0.391 0.000 1.161 179 W CA -0.517 56.696 57.345 -0.220 0.000 1.315 179 W CB 1.098 30.343 29.460 -0.358 0.000 1.261 179 W HN -0.022 nan 8.180 nan 0.000 0.636 180 V N 1.956 121.727 119.914 -0.239 0.000 2.483 180 V HA 0.470 4.591 4.120 0.002 0.000 0.295 180 V C -0.946 174.784 176.094 -0.606 0.000 1.035 180 V CA -1.079 61.008 62.300 -0.356 0.000 0.896 180 V CB 0.509 32.299 31.823 -0.056 0.000 0.986 180 V HN 0.420 nan 8.190 nan 0.000 0.447 181 Y N 1.208 121.112 120.300 -0.659 0.000 2.615 181 Y HA 0.843 5.394 4.550 0.002 0.000 0.341 181 Y C 0.482 175.676 175.900 -1.175 0.000 1.089 181 Y CA -0.715 56.814 58.100 -0.952 0.000 1.049 181 Y CB 2.600 40.307 38.460 -1.255 0.000 1.296 181 Y HN 0.812 nan 8.280 nan 0.000 0.470 182 G N 0.124 108.070 108.800 -1.423 0.000 2.660 182 G HA2 0.659 4.620 3.960 0.002 0.000 0.294 182 G HA3 0.659 4.620 3.960 0.002 0.000 0.294 182 G C -1.424 173.163 174.900 -0.521 0.000 1.369 182 G CA -0.722 43.873 45.100 -0.843 0.000 0.912 182 G HN 0.920 nan 8.290 nan 0.000 0.479 183 S N -1.603 114.202 115.700 0.174 0.000 2.587 183 S HA 0.735 5.206 4.470 0.002 0.000 0.269 183 S C -1.630 173.273 174.600 0.505 0.000 1.154 183 S CA -0.738 57.621 58.200 0.265 0.000 0.824 183 S CB 1.764 65.213 63.200 0.414 0.000 1.118 183 S HN 1.144 nan 8.310 nan 0.000 0.462 184 V N 2.852 123.047 119.914 0.468 0.000 2.531 184 V HA 0.845 4.966 4.120 0.002 0.000 0.301 184 V C -0.736 175.688 176.094 0.550 0.000 1.034 184 V CA -0.321 62.259 62.300 0.466 0.000 0.865 184 V CB 1.204 33.259 31.823 0.386 0.000 0.995 184 V HN 1.000 nan 8.190 nan 0.000 0.424 185 W N 2.360 123.780 121.300 0.200 0.000 3.025 185 W HA 0.577 5.239 4.660 0.002 0.000 0.343 185 W C -1.703 174.850 176.519 0.058 0.000 1.246 185 W CA -1.060 56.383 57.345 0.163 0.000 1.178 185 W CB 1.601 31.164 29.460 0.171 0.000 1.463 185 W HN 0.533 nan 8.180 nan 0.000 0.578 186 D N 1.533 122.037 120.400 0.174 0.000 2.396 186 D HA 0.453 5.094 4.640 0.002 0.000 0.225 186 D C -0.139 176.030 176.300 -0.218 0.000 1.121 186 D CA -0.134 53.822 54.000 -0.072 0.000 0.853 186 D CB 1.117 42.011 40.800 0.157 0.000 1.043 186 D HN 0.492 nan 8.370 nan 0.000 0.500 187 A N 3.205 125.589 122.820 -0.727 0.000 3.106 187 A HA 0.220 4.542 4.320 0.002 0.000 0.306 187 A C 1.603 178.790 177.584 -0.661 0.000 1.192 187 A CA -0.412 51.108 52.037 -0.863 0.000 0.994 187 A CB 0.060 18.021 19.000 -1.732 0.000 1.107 187 A HN 0.440 nan 8.150 nan 0.000 0.585 188 S N 0.436 115.939 115.700 -0.328 0.000 2.419 188 S HA -0.165 4.306 4.470 0.002 0.000 0.235 188 S C 2.348 176.856 174.600 -0.153 0.000 1.019 188 S CA 1.812 59.876 58.200 -0.228 0.000 0.982 188 S CB -0.148 62.999 63.200 -0.087 0.000 0.789 188 S HN 0.989 nan 8.310 nan 0.000 0.490 189 S N 0.705 116.365 115.700 -0.067 0.000 2.474 189 S HA -0.057 4.414 4.470 0.002 0.000 0.235 189 S C 1.375 176.060 174.600 0.141 0.000 0.997 189 S CA 0.838 59.075 58.200 0.062 0.000 0.949 189 S CB -0.453 62.840 63.200 0.154 0.000 0.766 189 S HN 0.940 nan 8.310 nan 0.000 0.517 190 W N -1.138 120.122 121.300 -0.067 0.000 2.120 190 W HA 0.578 5.240 4.660 0.002 0.000 0.227 190 W C 1.455 177.914 176.519 -0.101 0.000 0.910 190 W CA 0.065 57.366 57.345 -0.074 0.000 1.111 190 W CB -0.285 29.142 29.460 -0.055 0.000 0.887 190 W HN 0.234 nan 8.180 nan 0.000 0.598 191 A N 2.361 124.732 122.820 -0.748 0.000 1.877 191 A HA 0.003 4.324 4.320 0.002 0.000 0.216 191 A C 1.062 178.453 177.584 -0.322 0.000 1.186 191 A CA 2.057 53.614 52.037 -0.800 0.000 0.620 191 A CB -1.132 17.288 19.000 -0.968 0.000 0.822 191 A HN 0.111 nan 8.150 nan 0.000 0.443 192 T N 1.135 115.542 114.554 -0.245 0.000 2.770 192 T HA 0.420 4.771 4.350 0.002 0.000 0.297 192 T C -0.699 174.002 174.700 0.002 0.000 0.997 192 T CA -0.362 61.655 62.100 -0.138 0.000 0.949 192 T CB 0.964 69.718 68.868 -0.189 0.000 0.941 192 T HN 0.383 nan 8.240 nan 0.000 0.457 193 E N 3.177 123.393 120.200 0.027 0.000 2.228 193 E HA -0.224 4.127 4.350 0.002 0.000 0.213 193 E C -0.038 176.580 176.600 0.030 0.000 1.282 193 E CA 0.163 56.600 56.400 0.062 0.000 0.707 193 E CB -1.464 28.334 29.700 0.162 0.000 1.150 193 E HN 0.857 nan 8.360 nan 0.000 0.362 194 N N -1.317 117.404 118.700 0.035 0.000 2.727 194 N HA -0.270 4.471 4.740 0.002 0.000 0.249 194 N C 0.897 176.430 175.510 0.038 0.000 1.048 194 N CA 2.082 55.167 53.050 0.059 0.000 0.714 194 N CB -1.540 36.965 38.487 0.031 0.000 0.959 194 N HN 0.846 nan 8.380 nan 0.000 0.544 195 G N -1.162 107.642 108.800 0.006 0.000 2.176 195 G HA2 -0.401 3.561 3.960 0.002 0.000 0.253 195 G HA3 -0.401 3.561 3.960 0.002 0.000 0.253 195 G C 1.010 175.869 174.900 -0.069 0.000 0.979 195 G CA 0.878 45.962 45.100 -0.026 0.000 0.641 195 G HN 0.527 nan 8.290 nan 0.000 0.530 196 K N -1.011 119.325 120.400 -0.106 0.000 2.097 196 K HA 0.039 4.360 4.320 0.002 0.000 0.206 196 K C 0.312 176.632 176.600 -0.468 0.000 1.049 196 K CA 1.129 57.242 56.287 -0.290 0.000 0.933 196 K CB -0.018 32.262 32.500 -0.366 0.000 0.717 196 K HN 0.522 nan 8.250 nan 0.000 0.442 197 Y N 0.986 121.252 120.300 -0.056 0.000 2.328 197 Y HA 0.294 4.845 4.550 0.002 0.000 0.337 197 Y C -0.048 175.810 175.900 -0.068 0.000 0.966 197 Y CA -0.896 57.181 58.100 -0.038 0.000 1.136 197 Y CB 1.383 39.782 38.460 -0.102 0.000 1.170 197 Y HN -0.254 nan 8.280 nan 0.000 0.470 198 K N 1.496 121.972 120.400 0.127 0.000 2.211 198 K HA 0.802 5.123 4.320 0.002 0.000 0.237 198 K C -0.408 176.256 176.600 0.106 0.000 1.002 198 K CA -1.231 55.086 56.287 0.049 0.000 0.885 198 K CB 1.368 33.893 32.500 0.042 0.000 1.136 198 K HN 0.719 nan 8.250 nan 0.000 0.448 199 A N 1.358 124.174 122.820 -0.006 0.000 2.511 199 A HA 0.005 4.326 4.320 0.002 0.000 0.242 199 A C -0.449 177.192 177.584 0.095 0.000 1.069 199 A CA 0.398 52.384 52.037 -0.084 0.000 0.763 199 A CB -0.047 18.791 19.000 -0.269 0.000 1.001 199 A HN 0.628 nan 8.150 nan 0.000 0.498 200 D N 1.879 122.384 120.400 0.175 0.000 2.454 200 D HA 0.317 4.958 4.640 0.002 0.000 0.247 200 D C -0.286 176.204 176.300 0.317 0.000 1.129 200 D CA -0.323 53.809 54.000 0.221 0.000 0.877 200 D CB 0.316 41.160 40.800 0.073 0.000 1.082 200 D HN 0.452 nan 8.370 nan 0.000 0.537 201 Y N 2.090 122.567 120.300 0.295 0.000 2.632 201 Y HA 0.050 4.601 4.550 0.002 0.000 0.301 201 Y C 2.187 178.130 175.900 0.072 0.000 1.172 201 Y CA 0.399 58.670 58.100 0.284 0.000 1.328 201 Y CB 0.100 38.689 38.460 0.214 0.000 1.016 201 Y HN 0.281 nan 8.280 nan 0.000 0.529 202 R N -1.074 119.451 120.500 0.041 0.000 2.152 202 R HA -0.180 4.161 4.340 0.002 0.000 0.232 202 R C 0.680 176.738 176.300 -0.404 0.000 1.117 202 R CA 1.425 57.376 56.100 -0.248 0.000 0.981 202 R CB -0.333 29.691 30.300 -0.461 0.000 0.870 202 R HN 0.449 nan 8.270 nan 0.000 0.451 203 Y N 0.295 120.591 120.300 -0.008 0.000 2.457 203 Y HA 0.083 4.634 4.550 0.002 0.000 0.263 203 Y C 0.452 176.043 175.900 -0.514 0.000 1.164 203 Y CA -0.727 57.313 58.100 -0.101 0.000 1.274 203 Y CB 0.013 38.559 38.460 0.142 0.000 1.097 203 Y HN -0.060 nan 8.280 nan 0.000 0.523 204 Q N 2.949 122.467 119.800 -0.471 0.000 3.405 204 Q HA -0.137 4.204 4.340 0.002 0.000 0.402 204 Q C -2.249 173.557 176.000 -0.324 0.000 1.085 204 Q CA -0.074 55.474 55.803 -0.425 0.000 1.182 204 Q CB 0.156 28.852 28.738 -0.071 0.000 1.168 204 Q HN 0.205 nan 8.270 nan 0.000 0.513 205 P HA 0.259 nan 4.420 nan 0.000 0.281 205 P C -1.191 175.854 177.300 -0.425 0.000 1.264 205 P CA -0.330 62.615 63.100 -0.259 0.000 0.824 205 P CB 0.609 32.266 31.700 -0.072 0.000 1.092 206 F N -0.231 119.854 119.950 0.225 0.000 2.361 206 F HA 0.308 4.836 4.527 0.002 0.000 0.364 206 F C 0.281 176.224 175.800 0.239 0.000 1.117 206 F CA -0.769 57.334 58.000 0.171 0.000 1.071 206 F CB 1.244 40.312 39.000 0.115 0.000 1.188 206 F HN -0.107 nan 8.300 nan 0.000 0.464 207 V N 2.515 122.607 119.914 0.296 0.000 2.483 207 V HA 0.808 4.929 4.120 0.002 0.000 0.295 207 V C 0.335 176.554 176.094 0.208 0.000 1.035 207 V CA -0.782 61.683 62.300 0.275 0.000 0.896 207 V CB 1.609 33.515 31.823 0.137 0.000 0.986 207 V HN 0.863 nan 8.190 nan 0.000 0.447 208 G N 3.327 112.288 108.800 0.268 0.000 2.470 208 G HA2 0.669 4.631 3.960 0.002 0.000 0.320 208 G HA3 0.669 4.631 3.960 0.002 0.000 0.320 208 G C -0.969 174.054 174.900 0.206 0.000 1.245 208 G CA -0.681 44.522 45.100 0.171 0.000 0.935 208 G HN 0.613 nan 8.290 nan 0.000 0.476 209 K N 1.066 121.440 120.400 -0.043 0.000 2.292 209 K HA 0.511 4.832 4.320 0.002 0.000 0.257 209 K C -1.662 174.953 176.600 0.025 0.000 0.940 209 K CA -0.636 55.703 56.287 0.088 0.000 0.811 209 K CB 2.283 34.769 32.500 -0.024 0.000 1.120 209 K HN 0.514 nan 8.250 nan 0.000 0.428 210 Y N 1.180 121.582 120.300 0.170 0.000 2.442 210 Y HA 0.288 4.839 4.550 0.002 0.000 0.344 210 Y C -0.000 175.795 175.900 -0.176 0.000 0.976 210 Y CA -0.912 57.203 58.100 0.025 0.000 1.040 210 Y CB 2.067 40.562 38.460 0.058 0.000 1.228 210 Y HN 0.674 nan 8.280 nan 0.000 0.451 211 E N -0.413 119.584 120.200 -0.338 0.000 2.449 211 E HA 0.375 4.726 4.350 0.002 0.000 0.278 211 E C -1.503 174.754 176.600 -0.571 0.000 1.059 211 E CA -1.066 55.044 56.400 -0.485 0.000 0.854 211 E CB 1.432 30.945 29.700 -0.311 0.000 1.465 211 E HN 0.378 nan 8.360 nan 0.000 0.462 212 D N 0.085 120.316 120.400 -0.281 0.000 2.737 212 D HA -0.166 4.476 4.640 0.002 0.000 0.238 212 D C -1.043 175.205 176.300 -0.087 0.000 1.157 212 D CA 0.953 54.876 54.000 -0.128 0.000 0.694 212 D CB -1.438 39.271 40.800 -0.151 0.000 1.021 212 D HN 0.270 nan 8.370 nan 0.000 0.420 213 F N 0.588 120.627 119.950 0.147 0.000 2.529 213 F HA 0.160 4.689 4.527 0.002 0.000 0.365 213 F C 1.629 177.566 175.800 0.228 0.000 1.102 213 F CA 0.306 58.449 58.000 0.238 0.000 1.271 213 F CB 0.660 39.872 39.000 0.353 0.000 1.120 213 F HN -0.287 nan 8.300 nan 0.000 0.579 214 K N 4.184 124.854 120.400 0.451 0.000 2.376 214 K HA 0.574 4.895 4.320 0.002 0.000 0.257 214 K C -1.056 175.761 176.600 0.362 0.000 0.939 214 K CA -0.556 55.947 56.287 0.360 0.000 0.809 214 K CB 1.801 34.528 32.500 0.377 0.000 1.121 214 K HN 0.545 nan 8.250 nan 0.000 0.425 215 L N 2.504 123.848 121.223 0.201 0.000 2.529 215 L HA 0.302 4.643 4.340 0.002 0.000 0.246 215 L C 0.366 177.191 176.870 -0.075 0.000 1.394 215 L CA -0.568 54.282 54.840 0.016 0.000 0.906 215 L CB 1.522 43.596 42.059 0.024 0.000 1.170 215 L HN 0.821 nan 8.230 nan 0.000 0.501 216 G N 0.586 109.348 108.800 -0.065 0.000 3.209 216 G HA2 0.430 4.392 3.960 0.002 0.000 0.274 216 G HA3 0.430 4.392 3.960 0.002 0.000 0.274 216 G C -0.089 174.713 174.900 -0.163 0.000 0.850 216 G CA 0.097 45.159 45.100 -0.063 0.000 1.907 216 G HN 0.406 nan 8.290 nan 0.000 0.591 217 S N -0.824 114.758 115.700 -0.196 0.000 2.588 217 S HA 0.526 4.997 4.470 0.002 0.000 0.275 217 S C -0.798 173.827 174.600 0.042 0.000 1.130 217 S CA -0.575 57.475 58.200 -0.251 0.000 0.855 217 S CB 1.846 64.599 63.200 -0.746 0.000 1.116 217 S HN 0.411 nan 8.310 nan 0.000 0.472 218 c N 2.781 121.468 118.600 0.146 0.000 2.322 218 c HA 0.699 5.270 4.570 0.002 0.000 0.324 218 c C 1.184 175.448 174.090 0.289 0.000 1.284 218 c CA -0.861 55.575 56.329 0.177 0.000 1.606 218 c CB 0.271 42.819 42.510 0.064 0.000 2.251 218 c HN 1.009 nan 8.230 nan 0.000 0.502 219 T N 0.437 115.089 114.554 0.163 0.000 2.802 219 T HA 0.194 4.545 4.350 0.002 0.000 0.305 219 T C 1.281 175.954 174.700 -0.044 0.000 1.053 219 T CA -0.403 61.659 62.100 -0.064 0.000 1.058 219 T CB 0.491 69.261 68.868 -0.164 0.000 0.988 219 T HN 0.400 nan 8.240 nan 0.000 0.539 220 V N 1.878 121.727 119.914 -0.108 0.000 2.343 220 V HA -0.122 3.999 4.120 0.002 0.000 0.247 220 V C 2.828 178.895 176.094 -0.045 0.000 1.051 220 V CA 2.100 64.362 62.300 -0.062 0.000 1.036 220 V CB -0.996 30.778 31.823 -0.082 0.000 0.654 220 V HN 1.036 nan 8.190 nan 0.000 0.451 221 E N 1.473 121.637 120.200 -0.061 0.000 2.481 221 E HA 0.092 4.443 4.350 0.002 0.000 0.195 221 E C 1.071 177.655 176.600 -0.027 0.000 1.047 221 E CA 0.676 57.052 56.400 -0.041 0.000 0.867 221 E CB -0.281 29.390 29.700 -0.048 0.000 0.858 221 E HN 0.509 nan 8.360 nan 0.000 0.513 222 A N 1.745 124.551 122.820 -0.023 0.000 2.547 222 A HA 0.348 4.670 4.320 0.002 0.000 0.233 222 A C 0.698 178.278 177.584 -0.005 0.000 1.067 222 A CA 0.348 52.381 52.037 -0.008 0.000 0.763 222 A CB 0.013 19.018 19.000 0.008 0.000 1.007 222 A HN 0.420 nan 8.150 nan 0.000 0.506 223 A N 1.592 124.411 122.820 -0.003 0.000 2.587 223 A HA 0.323 4.644 4.320 0.002 0.000 0.233 223 A C 1.660 179.243 177.584 -0.002 0.000 1.049 223 A CA 0.555 52.591 52.037 -0.002 0.000 0.754 223 A CB -0.323 18.677 19.000 -0.000 0.000 0.977 223 A HN 2.095 nan 8.150 nan 0.000 0.509 224 S N 1.336 117.034 115.700 -0.003 0.000 2.419 224 S HA -0.201 4.270 4.470 0.002 0.000 0.235 224 S C 1.671 176.269 174.600 -0.003 0.000 1.019 224 S CA 1.585 59.783 58.200 -0.004 0.000 0.982 224 S CB -0.817 62.381 63.200 -0.004 0.000 0.789 224 S HN 1.593 nan 8.310 nan 0.000 0.490 225 S N -0.168 115.531 115.700 -0.001 0.000 2.555 225 S HA 0.074 4.545 4.470 0.002 0.000 0.230 225 S C 0.925 175.526 174.600 0.001 0.000 0.978 225 S CA 0.147 58.347 58.200 -0.000 0.000 0.934 225 S CB -1.382 61.819 63.200 0.000 0.000 0.766 225 S HN 0.647 nan 8.310 nan 0.000 0.533 226 c N 3.541 122.143 118.600 0.002 0.000 2.648 226 c HA 0.455 5.026 4.570 0.002 0.000 0.419 226 c C -0.123 173.968 174.090 0.002 0.000 1.352 226 c CA -0.619 55.713 56.329 0.006 0.000 1.816 226 c CB -1.117 41.401 42.510 0.012 0.000 2.598 226 c HN 0.524 nan 8.230 nan 0.000 0.598 227 N N 5.358 124.061 118.700 0.004 0.000 2.240 227 N HA 0.532 5.273 4.740 0.002 0.000 0.302 227 N C -2.716 172.799 175.510 0.009 0.000 1.106 227 N CA -0.904 52.149 53.050 0.005 0.000 0.778 227 N CB 1.700 40.195 38.487 0.013 0.000 1.431 227 N HN 0.471 nan 8.380 nan 0.000 0.479 228 P HA 0.049 nan 4.420 nan 0.000 0.269 228 P C -0.406 176.950 177.300 0.092 0.000 1.211 228 P CA -0.174 62.939 63.100 0.022 0.000 0.781 228 P CB 0.302 31.999 31.700 -0.005 0.000 0.877 229 A N 2.027 124.906 122.820 0.099 0.000 2.547 229 A HA 0.176 4.497 4.320 0.002 0.000 0.233 229 A C 0.787 178.459 177.584 0.147 0.000 1.067 229 A CA 0.216 52.298 52.037 0.075 0.000 0.763 229 A CB -0.463 18.529 19.000 -0.014 0.000 1.007 229 A HN 0.516 nan 8.150 nan 0.000 0.506 230 S N 0.616 116.352 115.700 0.061 0.000 2.549 230 S HA 0.207 4.678 4.470 0.002 0.000 0.279 230 S C 0.800 175.403 174.600 0.005 0.000 1.321 230 S CA -0.210 58.008 58.200 0.031 0.000 1.054 230 S CB 0.764 63.938 63.200 -0.043 0.000 0.899 230 S HN 0.840 nan 8.310 nan 0.000 0.497 231 V N 4.053 123.895 119.914 -0.121 0.000 3.354 231 V HA 0.206 4.327 4.120 0.002 0.000 0.258 231 V C 0.645 176.710 176.094 -0.048 0.000 1.159 231 V CA 1.309 63.501 62.300 -0.179 0.000 1.125 231 V CB -0.046 31.414 31.823 -0.605 0.000 0.774 231 V HN 0.978 nan 8.190 nan 0.000 0.464 232 S N -2.424 113.087 115.700 -0.314 0.000 2.596 232 S HA 0.489 4.960 4.470 0.002 0.000 0.270 232 S C -2.487 171.633 174.600 -0.800 0.000 1.155 232 S CA -0.873 56.920 58.200 -0.677 0.000 0.827 232 S CB 1.423 64.469 63.200 -0.257 0.000 1.130 232 S HN -0.083 nan 8.310 nan 0.000 0.467 233 P HA 0.006 nan 4.420 nan 0.000 0.216 233 P C 0.318 177.238 177.300 -0.633 0.000 1.150 233 P CA 1.405 64.039 63.100 -0.777 0.000 0.837 233 P CB -0.155 31.046 31.700 -0.832 0.000 0.786 234 Y N -2.152 118.030 120.300 -0.197 0.000 2.481 234 Y HA 0.441 4.992 4.550 0.002 0.000 0.247 234 Y C 1.268 177.117 175.900 -0.085 0.000 1.151 234 Y CA 0.090 58.122 58.100 -0.113 0.000 1.238 234 Y CB 0.360 38.769 38.460 -0.086 0.000 1.179 234 Y HN -0.096 nan 8.280 nan 0.000 0.524 235 G N 1.789 110.591 108.800 0.005 0.000 2.705 235 G HA2 0.011 3.972 3.960 0.002 0.000 0.686 235 G HA3 0.011 3.972 3.960 0.002 0.000 0.686 235 G C -0.697 174.228 174.900 0.042 0.000 1.285 235 G CA -0.424 44.690 45.100 0.024 0.000 0.800 235 G HN 0.687 nan 8.290 nan 0.000 0.611 236 Q N -0.699 119.133 119.800 0.053 0.000 3.243 236 Q HA -0.140 4.201 4.340 0.002 0.000 0.024 236 Q C -0.834 175.195 176.000 0.049 0.000 1.715 236 Q CA 0.546 56.385 55.803 0.061 0.000 0.237 236 Q CB -0.792 27.976 28.738 0.049 0.000 0.590 236 Q HN 1.553 nan 8.270 nan 0.000 0.322 237 L N 2.943 124.205 121.223 0.065 0.000 2.490 237 L HA 0.192 4.534 4.340 0.002 0.000 0.274 237 L C 1.173 178.074 176.870 0.052 0.000 1.201 237 L CA 0.568 55.448 54.840 0.068 0.000 0.869 237 L CB 0.686 42.793 42.059 0.080 0.000 1.123 237 L HN 0.813 nan 8.230 nan 0.000 0.484 238 S N 1.954 117.683 115.700 0.048 0.000 2.624 238 S HA 0.024 4.495 4.470 0.002 0.000 0.263 238 S C 0.735 175.360 174.600 0.040 0.000 1.287 238 S CA -0.463 57.762 58.200 0.041 0.000 0.990 238 S CB 1.311 64.532 63.200 0.036 0.000 0.950 238 S HN 0.749 nan 8.310 nan 0.000 0.561 239 Q N 0.252 120.070 119.800 0.031 0.000 2.135 239 Q HA -0.241 4.100 4.340 0.002 0.000 0.204 239 Q C 2.031 178.050 176.000 0.033 0.000 0.981 239 Q CA 1.947 57.768 55.803 0.029 0.000 0.856 239 Q CB -0.272 28.479 28.738 0.021 0.000 0.902 239 Q HN 0.872 nan 8.270 nan 0.000 0.425 240 Q N -0.006 119.812 119.800 0.029 0.000 2.079 240 Q HA -0.178 4.163 4.340 0.002 0.000 0.200 240 Q C 2.021 178.041 176.000 0.034 0.000 0.974 240 Q CA 1.710 57.527 55.803 0.023 0.000 0.840 240 Q CB -0.038 28.708 28.738 0.013 0.000 0.898 240 Q HN 0.426 nan 8.270 nan 0.000 0.430 241 Q N -0.273 119.558 119.800 0.051 0.000 2.084 241 Q HA -0.129 4.213 4.340 0.002 0.000 0.202 241 Q C 2.166 178.213 176.000 0.077 0.000 0.978 241 Q CA 1.498 57.349 55.803 0.081 0.000 0.844 241 Q CB -0.021 28.786 28.738 0.115 0.000 0.898 241 Q HN 0.235 nan 8.270 nan 0.000 0.426 242 V N 0.794 120.747 119.914 0.066 0.000 2.358 242 V HA -0.261 3.860 4.120 0.002 0.000 0.246 242 V C 2.249 178.387 176.094 0.074 0.000 1.047 242 V CA 1.703 64.043 62.300 0.066 0.000 1.035 242 V CB -0.972 30.884 31.823 0.055 0.000 0.658 242 V HN 0.390 nan 8.190 nan 0.000 0.452 243 A N 0.181 123.039 122.820 0.064 0.000 1.908 243 A HA -0.169 4.152 4.320 0.002 0.000 0.218 243 A C 2.435 180.080 177.584 0.102 0.000 1.181 243 A CA 2.271 54.353 52.037 0.075 0.000 0.627 243 A CB -0.809 18.221 19.000 0.050 0.000 0.818 243 A HN 0.574 nan 8.150 nan 0.000 0.445 244 A N -0.816 122.044 122.820 0.067 0.000 1.902 244 A HA -0.124 4.197 4.320 0.002 0.000 0.217 244 A C 2.293 179.962 177.584 0.142 0.000 1.181 244 A CA 1.914 53.982 52.037 0.052 0.000 0.623 244 A CB -0.537 18.463 19.000 0.001 0.000 0.818 244 A HN 0.615 nan 8.150 nan 0.000 0.443 245 M N -0.462 119.214 119.600 0.127 0.000 2.108 245 M HA -0.211 4.270 4.480 0.002 0.000 0.261 245 M C 1.933 178.328 176.300 0.158 0.000 1.066 245 M CA 2.146 57.530 55.300 0.141 0.000 1.107 245 M CB -0.250 32.413 32.600 0.106 0.000 1.356 245 M HN 0.543 nan 8.290 nan 0.000 0.406 246 E N -0.889 119.398 120.200 0.145 0.000 2.110 246 E HA -0.270 4.081 4.350 0.002 0.000 0.193 246 E C 1.537 178.237 176.600 0.167 0.000 0.988 246 E CA 1.734 58.211 56.400 0.128 0.000 0.804 246 E CB -0.351 29.411 29.700 0.103 0.000 0.745 246 E HN 0.748 nan 8.360 nan 0.000 0.458 247 W N 0.965 122.277 121.300 0.019 0.000 2.358 247 W HA -0.234 4.427 4.660 0.002 0.000 0.303 247 W C 1.987 178.547 176.519 0.068 0.000 1.208 247 W CA 1.294 58.653 57.345 0.024 0.000 1.274 247 W CB -0.220 29.231 29.460 -0.014 0.000 1.138 247 W HN -0.184 nan 8.180 nan 0.000 0.515 248 V N 0.930 121.064 119.914 0.367 0.000 2.295 248 V HA -0.374 3.747 4.120 0.002 0.000 0.246 248 V C 2.291 178.491 176.094 0.176 0.000 1.049 248 V CA 2.486 64.942 62.300 0.260 0.000 1.024 248 V CB -1.154 30.828 31.823 0.266 0.000 0.648 248 V HN 0.289 nan 8.190 nan 0.000 0.447 249 Q N -0.308 119.568 119.800 0.127 0.000 2.079 249 Q HA -0.250 4.091 4.340 0.002 0.000 0.200 249 Q C 2.355 178.354 176.000 -0.002 0.000 0.974 249 Q CA 1.790 57.637 55.803 0.073 0.000 0.840 249 Q CB -0.229 28.546 28.738 0.062 0.000 0.898 249 Q HN 0.603 nan 8.270 nan 0.000 0.430 250 K N 0.431 120.803 120.400 -0.047 0.000 2.097 250 K HA -0.115 4.207 4.320 0.002 0.000 0.206 250 K C 1.324 177.801 176.600 -0.206 0.000 1.049 250 K CA 1.302 57.521 56.287 -0.112 0.000 0.933 250 K CB 0.219 32.650 32.500 -0.114 0.000 0.717 250 K HN 0.129 nan 8.250 nan 0.000 0.442 251 N N -1.246 117.264 118.700 -0.317 0.000 2.282 251 N HA 0.018 4.760 4.740 0.002 0.000 0.185 251 N C 0.305 175.395 175.510 -0.700 0.000 1.099 251 N CA 0.599 53.313 53.050 -0.560 0.000 0.878 251 N CB 0.592 38.535 38.487 -0.907 0.000 0.993 251 N HN 0.243 nan 8.380 nan 0.000 0.481 252 Y N -0.289 119.940 120.300 -0.118 0.000 2.437 252 Y HA 0.348 4.899 4.550 0.002 0.000 0.266 252 Y C 0.658 176.557 175.900 -0.003 0.000 1.077 252 Y CA -0.476 57.631 58.100 0.012 0.000 1.235 252 Y CB 0.593 39.142 38.460 0.148 0.000 1.303 252 Y HN -0.119 nan 8.280 nan 0.000 0.536 253 M N 1.792 121.442 119.600 0.084 0.000 2.219 253 M HA 0.193 4.674 4.480 0.002 0.000 0.353 253 M C 0.741 177.029 176.300 -0.019 0.000 1.304 253 M CA 0.158 55.478 55.300 0.034 0.000 1.115 253 M CB 0.837 33.450 32.600 0.022 0.000 1.664 253 M HN 0.174 nan 8.290 nan 0.000 0.459 254 V N 3.214 123.107 119.914 -0.034 0.000 3.502 254 V HA 0.347 4.469 4.120 0.002 0.000 0.288 254 V C -0.565 175.583 176.094 0.091 0.000 1.461 254 V CA -0.179 62.108 62.300 -0.021 0.000 1.029 254 V CB -0.300 31.450 31.823 -0.122 0.000 0.843 254 V HN 0.852 nan 8.190 nan 0.000 0.438 255 Y N 1.253 121.528 120.300 -0.042 0.000 2.482 255 Y HA 0.725 5.276 4.550 0.002 0.000 0.334 255 Y C -1.513 174.393 175.900 0.010 0.000 1.091 255 Y CA -1.069 57.026 58.100 -0.008 0.000 1.027 255 Y CB 1.870 40.332 38.460 0.002 0.000 1.306 255 Y HN 0.196 nan 8.280 nan 0.000 0.446 256 N N 3.893 122.150 118.700 -0.738 0.000 2.500 256 N HA 0.139 4.880 4.740 0.002 0.000 0.291 256 N C 0.017 175.111 175.510 -0.693 0.000 1.092 256 N CA -0.673 52.087 53.050 -0.484 0.000 0.890 256 N CB 0.676 38.993 38.487 -0.283 0.000 1.466 256 N HN 0.628 nan 8.380 nan 0.000 0.507 257 Y N 1.311 121.366 120.300 -0.409 0.000 2.193 257 Y HA -0.171 4.380 4.550 0.002 0.000 0.285 257 Y C 1.722 177.594 175.900 -0.047 0.000 1.166 257 Y CA 1.094 59.120 58.100 -0.123 0.000 1.181 257 Y CB -1.097 37.431 38.460 0.113 0.000 0.976 257 Y HN 0.457 nan 8.280 nan 0.000 0.520 258 c N 1.044 119.092 118.600 -0.920 0.000 2.419 258 c HA -0.144 4.427 4.570 0.002 0.000 0.281 258 c C 1.838 175.582 174.090 -0.577 0.000 1.336 258 c CA 1.267 57.115 56.329 -0.802 0.000 1.770 258 c CB -0.916 41.123 42.510 -0.785 0.000 1.929 258 c HN 0.608 nan 8.230 nan 0.000 0.509 259 D N -0.091 120.081 120.400 -0.381 0.000 2.339 259 D HA 0.041 4.682 4.640 0.002 0.000 0.217 259 D C 0.241 176.481 176.300 -0.100 0.000 1.050 259 D CA 0.618 54.475 54.000 -0.239 0.000 0.856 259 D CB -0.334 40.328 40.800 -0.230 0.000 0.922 259 D HN 0.452 nan 8.370 nan 0.000 0.518 260 D N 1.011 121.398 120.400 -0.022 0.000 2.325 260 D HA 0.073 4.714 4.640 0.002 0.000 0.251 260 D C -1.663 174.736 176.300 0.165 0.000 1.196 260 D CA -2.022 52.026 54.000 0.080 0.000 0.866 260 D CB 1.961 42.852 40.800 0.151 0.000 1.101 260 D HN -0.100 nan 8.370 nan 0.000 0.476 261 P HA -0.073 nan 4.420 nan 0.000 0.223 261 P C 1.128 178.427 177.300 -0.002 0.000 1.151 261 P CA 1.023 64.164 63.100 0.069 0.000 0.787 261 P CB 0.058 31.786 31.700 0.046 0.000 0.788 262 T N -4.223 110.341 114.554 0.017 0.000 3.113 262 T HA 0.082 4.433 4.350 0.002 0.000 0.256 262 T C 0.993 175.666 174.700 -0.045 0.000 1.131 262 T CA 0.089 62.188 62.100 -0.003 0.000 1.074 262 T CB -0.288 68.601 68.868 0.034 0.000 0.944 262 T HN -0.119 nan 8.240 nan 0.000 0.516 263 R N 2.284 122.723 120.500 -0.102 0.000 2.457 263 R HA 0.349 4.690 4.340 0.002 0.000 0.284 263 R C -0.758 175.304 176.300 -0.397 0.000 1.024 263 R CA -0.698 55.309 56.100 -0.154 0.000 1.025 263 R CB 0.755 31.054 30.300 -0.001 0.000 1.063 263 R HN 0.238 nan 8.270 nan 0.000 0.493 264 D N 1.989 122.266 120.400 -0.205 0.000 2.402 264 D HA 0.019 4.660 4.640 0.002 0.000 0.235 264 D C 0.629 176.866 176.300 -0.104 0.000 1.226 264 D CA -0.033 53.864 54.000 -0.170 0.000 0.918 264 D CB 0.332 41.099 40.800 -0.055 0.000 1.043 264 D HN 0.345 nan 8.370 nan 0.000 0.506 265 H N 1.853 120.952 119.070 0.050 0.000 2.546 265 H HA -0.068 4.489 4.556 0.002 0.000 0.277 265 H C 1.914 177.274 175.328 0.055 0.000 1.004 265 H CA 1.308 57.389 56.048 0.055 0.000 1.231 265 H CB -0.335 29.437 29.762 0.016 0.000 1.382 265 H HN 0.501 nan 8.280 nan 0.000 0.580 266 T N -1.054 113.573 114.554 0.122 0.000 2.929 266 T HA -0.062 4.289 4.350 0.002 0.000 0.271 266 T C 1.964 176.717 174.700 0.088 0.000 1.085 266 T CA 0.539 62.692 62.100 0.088 0.000 1.125 266 T CB -0.484 68.416 68.868 0.052 0.000 0.874 266 T HN 0.261 nan 8.240 nan 0.000 0.494 267 L N 1.744 123.024 121.223 0.095 0.000 2.478 267 L HA 0.164 4.505 4.340 0.002 0.000 0.223 267 L C 1.212 178.160 176.870 0.130 0.000 1.140 267 L CA 0.837 55.733 54.840 0.094 0.000 0.842 267 L CB -0.480 41.625 42.059 0.078 0.000 0.953 267 L HN 0.487 nan 8.230 nan 0.000 0.452 268 T N -4.180 110.482 114.554 0.179 0.000 3.504 268 T HA 0.273 4.624 4.350 0.002 0.000 0.286 268 T C -1.974 172.838 174.700 0.187 0.000 1.530 268 T CA -1.359 60.880 62.100 0.233 0.000 1.652 268 T CB 0.842 69.954 68.868 0.407 0.000 0.895 268 T HN -0.129 nan 8.240 nan 0.000 0.674 269 P HA -0.076 nan 4.420 nan 0.000 0.234 269 P C 1.416 178.751 177.300 0.058 0.000 1.167 269 P CA 0.697 63.847 63.100 0.084 0.000 0.763 269 P CB 0.307 32.049 31.700 0.069 0.000 0.835 270 E N -0.367 119.880 120.200 0.078 0.000 2.338 270 E HA -0.087 4.264 4.350 0.002 0.000 0.197 270 E C 0.600 177.190 176.600 -0.016 0.000 1.007 270 E CA 0.210 56.621 56.400 0.018 0.000 0.849 270 E CB -1.336 28.358 29.700 -0.010 0.000 0.774 270 E HN 0.137 nan 8.360 nan 0.000 0.506 271 c N 0.000 118.597 118.600 -0.005 0.000 2.653 271 c HA 0.000 4.571 4.570 0.002 0.000 0.325 271 c CA 0.000 56.259 56.329 -0.116 0.000 1.963 271 c CB 0.000 42.378 42.510 -0.220 0.000 2.134 271 c HN 0.000 nan 8.230 nan 0.000 0.568